BEGIN IONS
TITLE=GNPS2LIB00000009GEE
PEPMASS=347.082062
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -88.2284; sirius atomic difference: -11C, -19H, 1Br, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GEE
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GEE
SCANS=1
ADDUCT=[M+H]+
EXACTMASS=346.074761767578
FORMULA=N/A
SPLASH=splash10-0002-0109000000-f39516416c631116635b
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
53.93022	290.4
57.35308	299.8
58.04959	318.3
59.1695	279.9
60.54739	274.1
60.73834	281.7
60.78038	307.9
65.30094	324.3
65.87448	338.6
67.05437	301.4
67.25051	346.5
69.19527	339.8
81.06993	568.5
86.40378	335.5
92.08302	418.3
95.08532	904.0
97.10077	522.1
104.83569	334.6
106.73459	372.9
107.08536	530.0
109.10107	1602.4
111.04302	513.2
112.75606	352.4
116.00477	309.1
119.085	582.2
120.17977	315.8
121.10094	813.1
123.08059	1057.1
123.11676	1163.8
123.27821	330.2
125.0451	331.2
133.10074	391.9
133.67557	332.8
135.11681	884.6
137.09631	624.3
137.13277	761.7
145.10057	551.0
147.11652	860.0
149.13261	801.3
151.1476	339.3
159.11768	356.6
161.09587	386.0
161.13214	597.9
191.10538	385.7
191.14351	362.3
197.09172	317.6
206.48698	508.2
207.17319	404.2
209.14972	402.0
224.7341	365.8
239.44826	348.9
245.15045	361.5
250.35289	312.2
250.83417	325.7
268.00748	327.5
284.28665	394.5
287.20047	396.0
301.25534	376.1
311.2001	621.4
311.26935	615.7
329.1727	664.9
329.21082	643.5
329.24609	1900.8
329.28342	1323.6
332.05701	542.6
347.082	30482.8
347.1788	5847.6
347.21881	10748.9
347.25586	25299.0
347.29379	4380.3
347.33585	835.3
348.00021	720.2
348.09344	2727.8
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GEF
PEPMASS=347.082184
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -88.2283; sirius atomic difference: -11C, -19H, 1Br, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GEF
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GEF
SCANS=2
ADDUCT=[M+H]+
EXACTMASS=346.07488383789104
FORMULA=N/A
SPLASH=splash10-0002-0109000000-ce542885b539c2899004
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
52.88097	274.3
53.72591	307.5
54.56005	407.2
54.89922	336.1
60.21851	330.8
61.18855	373.2
62.22239	305.9
69.07007	739.0
70.56745	352.8
75.80445	352.4
81.06955	763.6
83.04848	395.6
87.74328	353.7
90.52079	443.8
95.0489	344.4
95.05508	304.9
95.08504	1661.0
96.06328	290.0
100.17227	370.7
103.5382	370.5
107.08483	819.0
109.06418	422.2
109.101	1618.2
119.08455	788.8
120.45968	344.9
121.10042	1540.8
123.08013	761.0
123.11637	1382.2
128.56775	358.0
130.90773	328.3
131.08493	387.8
133.10081	834.1
135.08035	417.8
135.11584	1216.6
137.09529	657.4
137.1312	685.0
147.11537	1062.8
149.09464	648.0
149.13155	1043.8
150.39838	356.7
151.07443	340.0
151.11093	789.9
157.09859	380.8
161.09514	421.2
161.13199	345.2
163.11104	514.2
163.14684	588.4
165.12634	575.7
167.10721	401.3
171.11557	362.3
173.09567	4048.2
173.13121	677.2
175.11121	612.3
175.14642	540.0
179.10516	392.4
179.14093	382.8
185.13077	647.6
189.1264	510.0
191.10619	356.8
191.17836	382.5
193.12119	705.8
203.17914	427.3
205.15714	670.0
206.48192	537.9
209.07225	711.6
223.10976	777.4
233.15271	519.9
237.1273	460.4
241.12163	669.1
241.15764	572.1
259.23923	378.6
263.1983	358.8
269.15442	366.1
270.1608	644.4
271.16751	894.9
273.22021	400.0
283.2045	401.9
287.16193	595.8
287.19986	656.2
289.21405	380.7
293.1897	745.9
301.18005	701.4
301.21628	378.7
301.25159	692.3
311.16782	469.4
311.19958	5927.9
311.23224	497.2
311.26962	398.8
315.19342	532.9
319.25955	429.1
325.99854	355.9
327.9921	355.2
329.20996	1168.5
329.24594	2497.2
329.28204	999.5
342.04153	327.3
346.07703	1863.5
346.276	603.5
346.34616	4292.7
347.08112	45154.8
347.13199	1768.9
347.17313	8097.0
347.21735	16459.4
347.25461	27358.3
347.29318	5151.5
347.33847	1049.8
347.99893	1941.5
348.09268	14815.7
349.00348	1425.4
351.99136	908.5
355.98752	646.8
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GEG
PEPMASS=347.082153
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -88.2283; sirius atomic difference: -12C, -22H, 1O, 2P); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GEG
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GEG
SCANS=3
ADDUCT=[M+H]+
EXACTMASS=346.074853320313
FORMULA=N/A
SPLASH=splash10-0002-0219000000-00173e22f7e838456009
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
55.77286	302.6
61.46554	321.7
64.59489	372.4
67.33456	328.0
69.06997	304.5
72.66693	332.2
80.08205	344.6
81.07006	874.6
89.46587	346.6
95.0495	349.3
95.085	1439.0
99.16503	336.0
105.06933	421.1
107.08533	427.1
109.10072	1748.9
114.92873	301.8
119.83521	412.8
121.1009	1367.1
123.08028	3147.5
123.11657	1093.9
125.09589	578.5
125.86333	375.9
131.08511	422.9
133.10129	732.1
135.11691	1048.0
137.09563	747.0
137.13187	740.9
145.10098	495.7
147.11668	906.3
149.13217	1001.3
151.11188	660.7
151.14746	406.3
157.10039	588.4
161.05984	370.4
161.13257	580.3
161.33887	364.4
163.14838	366.2
165.09074	523.6
165.127	744.3
171.11678	334.1
173.09592	2283.3
173.13312	801.1
175.14743	326.3
177.1265	556.5
179.10634	568.1
179.9984	536.9
185.13266	422.1
187.14706	830.2
191.17841	555.7
193.12303	481.3
201.16327	492.4
203.99771	384.0
205.15958	558.1
206.48431	366.6
207.17256	360.4
209.07245	429.9
210.02689	372.2
213.12703	1159.7
217.0858	574.1
221.1534	553.3
223.11093	542.1
231.1732	518.3
241.12259	1424.8
245.15338	404.0
255.17368	590.3
269.18726	406.2
270.16183	411.9
271.16876	807.4
273.18362	424.9
276.24039	349.0
277.12112	619.7
287.16248	606.4
287.20026	804.6
293.19061	341.9
301.21524	585.4
301.25003	317.3
305.24689	544.1
311.2001	3179.0
311.23724	617.8
315.19418	671.9
319.26404	497.3
322.00507	569.0
329.17722	424.8
329.2113	992.2
329.24722	1821.9
329.28442	1115.8
331.98981	765.2
346.00537	592.3
346.07718	2666.1
346.35217	1878.4
347.08081	21525.4
347.13239	1980.4
347.17709	4998.8
347.2186	19511.8
347.25598	21828.2
347.29385	4259.2
347.33185	864.0
347.99969	2908.6
348.09308	17044.3
349.0033	1508.5
351.99307	957.2
355.98865	725.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GEH
PEPMASS=347.082184
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -88.2283; sirius atomic difference: -11C, -19H, 1Br, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GEH
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GEH
SCANS=4
ADDUCT=[M+H]+
EXACTMASS=346.07488383789104
FORMULA=N/A
SPLASH=splash10-0002-0209000000-2f750ec273291a635eb5
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
51.20681	299.8
51.62106	307.8
52.05803	292.6
53.6035	290.6
58.22158	323.0
60.68505	347.9
67.7998	316.9
69.06988	799.6
71.32909	296.6
73.24403	324.2
76.9944	330.0
77.43761	369.8
80.53989	340.3
81.06963	711.3
81.61967	323.2
81.89403	314.5
83.08553	338.0
90.1109	318.4
95.04767	431.3
95.08512	1506.0
98.82617	365.4
102.45885	301.4
103.71548	313.4
105.03313	1439.9
105.06913	609.3
107.08494	1018.8
109.06407	600.0
109.10077	1807.2
121.10078	1112.8
123.08028	2267.0
123.11605	1084.6
125.09541	565.9
130.85117	310.0
132.92107	313.5
133.10031	756.0
133.67747	497.8
135.0799	653.5
135.11581	1246.8
137.09525	650.9
137.13147	843.9
139.1116	359.6
143.08446	379.6
145.10062	573.7
147.1167	814.1
149.02263	845.1
149.09569	353.4
149.13167	867.6
151.11087	517.5
151.14691	544.5
152.37965	364.0
157.1008	635.6
159.11638	766.3
159.85747	343.3
161.0954	381.0
161.13181	698.3
163.11099	848.7
163.14755	673.6
165.12778	360.8
169.09975	343.0
175.14699	660.4
177.12666	353.2
177.16347	655.2
178.25044	348.4
180.07599	327.3
183.92441	344.6
185.09528	1115.8
193.12257	673.2
206.48302	670.2
207.13763	433.5
213.09036	399.4
217.12114	1993.7
221.1537	362.9
229.19427	387.0
231.10127	1011.8
233.15144	417.4
235.09454	383.6
241.08672	558.8
245.11655	410.1
259.16705	384.3
273.18268	370.9
283.20477	407.9
287.16495	1841.4
287.20032	596.5
293.21423	562.5
297.18066	356.2
301.21539	511.3
301.25238	623.3
311.19861	387.9
311.23489	770.9
311.27103	677.1
319.26004	386.7
329.21039	927.3
329.24606	2239.9
329.28293	1168.4
332.05731	721.9
335.99869	403.3
346.0014	398.7
346.07874	1772.6
346.24158	517.9
346.27475	609.0
346.34592	2170.8
347.08173	45189.8
347.17096	5199.8
347.21814	11729.9
347.255	31926.4
347.29291	4766.1
347.33575	1048.5
348.00146	1417.1
348.09259	9465.8
349.00421	884.3
351.99243	876.0
355.9895	368.3
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GEI
PEPMASS=347.082648
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -88.2279); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GEI
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GEI
SCANS=5
ADDUCT=[M+H]+
EXACTMASS=346.075348303571
FORMULA=N/A
SPLASH=splash10-0002-2923000000-1438315e33d9e286ae93
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
79.05416	6335.4
81.06989	29677.1
83.04913	5342.9
83.08539	13912.1
85.02849	1140.1
85.06474	7559.3
85.10116	4665.4
87.044	1368.5
91.05413	5961.0
93.06969	21390.2
95.04899	2584.2
95.08535	48995.4
97.06472	5366.0
97.10107	11846.4
99.04386	2244.8
99.07465	1045.8
99.08044	6982.5
102.23943	1310.3
103.03862	1621.8
103.24918	1205.5
105.06951	11545.7
107.08533	30962.2
109.06456	7559.5
109.10107	38240.3
111.08027	7016.6
111.11626	5965.8
113.05952	1683.9
113.09563	2324.6
117.06942	2325.5
119.08533	18019.3
121.06458	4897.0
121.10082	27614.5
123.04365	1113.9
123.08033	10346.3
123.11664	25669.6
125.05956	4414.6
125.09549	8270.1
125.13193	1554.7
127.07547	2554.5
127.11163	1318.6
131.08495	9231.2
133.06425	1275.0
133.1011	19593.2
135.08012	11380.5
135.11639	25765.8
137.05965	1662.3
137.09605	8864.4
137.13213	14359.6
139.07535	2233.9
139.1113	6987.2
141.09131	2196.6
143.08543	5901.8
145.10118	13428.3
147.08046	1978.5
147.11678	19775.3
149.09589	10889.4
149.1321	17876.1
150.10358	2149.1
151.07497	2286.4
151.1115	8166.9
151.14795	6113.1
152.21242	1158.9
153.09019	5238.6
153.12691	2006.7
155.08574	2094.5
155.10695	1313.8
157.10081	8931.7
158.10873	1286.7
159.1165	16741.6
161.09566	4788.1
161.13223	16054.9
163.07527	1656.9
163.11128	10557.6
163.14778	13424.8
165.09076	1744.2
165.12691	9085.9
165.16333	2484.5
167.10587	2773.6
167.14238	1427.9
169.10109	1587.7
171.11618	10113.4
173.09622	1840.7
173.13229	12017.0
175.11133	8585.0
175.14824	11314.8
177.09131	2622.1
177.12674	12045.9
177.16331	9883.8
179.14311	4175.8
181.12186	1897.6
183.11649	1662.4
184.12419	1299.0
185.09604	1247.0
185.13222	6786.7
187.11095	2511.9
187.14806	10424.1
189.08983	2221.9
189.12712	2718.3
189.16362	10635.0
191.10623	2670.3
191.14243	4768.1
191.17923	7502.3
193.12173	5836.8
193.15833	1249.1
195.1169	1922.2
195.13718	1598.8
197.13226	3984.8
199.14755	6957.5
201.12715	1721.8
201.16316	7363.0
203.10638	1651.1
203.1425	6361.8
203.17911	6059.7
205.12204	2082.6
205.1577	2224.7
207.13948	1414.8
207.17499	1649.3
209.13327	2411.4
209.15231	1911.7
213.12682	1297.3
213.16386	4815.9
215.14383	2538.2
215.17944	6426.0
217.12218	1529.7
217.15865	4944.8
217.19505	4817.4
219.17429	1993.9
219.21056	1382.1
221.13332	1301.6
221.15338	1887.7
223.11179	3654.0
223.14816	2328.1
225.16309	1397.4
227.14166	2029.3
227.17943	6871.1
229.15808	2634.2
229.19511	1556.8
231.17369	1440.3
231.21097	2531.8
233.13264	2021.8
233.15385	2675.8
233.18832	1900.1
235.16891	2216.8
241.15907	2222.9
241.19376	1927.7
243.21039	1816.7
245.13129	1725.2
245.15302	1671.7
245.18987	1519.9
247.1684	1554.0
247.2056	1589.6
248.1563	1819.6
249.18542	1658.4
251.14157	1605.3
253.19342	2061.1
255.17363	1867.7
255.20775	1871.5
257.19	1652.0
259.17014	1886.1
259.20477	2155.5
259.24289	1316.1
269.18939	6512.2
269.22559	5686.5
271.20557	2223.0
271.24051	1673.7
273.18506	2327.6
273.25433	1455.1
277.21649	1484.7
283.21088	1554.2
283.23975	9491.3
287.20059	4438.9
287.23334	3079.3
287.2731	2178.0
289.21622	1878.0
293.22626	4681.0
297.21661	1378.0
301.25208	9737.2
301.28464	1695.2
311.20197	2496.3
311.23581	9007.3
311.27319	7469.1
315.13644	7200.8
315.19461	5617.8
315.23019	2497.3
329.18381	2418.4
329.21121	3837.4
329.24664	45518.0
329.28287	12574.5
347.08255	83017.6
347.1987	4919.8
347.25339	59933.4
347.29504	17097.4
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GEJ
PEPMASS=347.110273
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -88.2002; sirius atomic difference: -13C, -23H, 1Cl, 4N); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GEJ
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GEJ
SCANS=6
ADDUCT=[M+H]+
EXACTMASS=346.102972589609
FORMULA=N/A
SPLASH=splash10-03di-5559000000-6315289078061d9a43ae
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
67.05453	1139.4
70.06543	8465.5
72.08099	11999.2
73.434	938.2
74.06023	1560.5
75.80268	832.2
77.30618	882.2
81.07017	1509.9
84.04436	982.5
84.08089	6359.7
86.09646	23787.4
87.04404	1360.0
87.09975	2308.3
88.39579	941.6
89.10734	1450.7
91.05428	1705.4
93.06989	1221.7
95.04967	1340.5
95.08559	1814.7
99.24721	944.7
100.74486	1043.2
104.07105	1411.3
104.09773	896.5
105.06966	1370.3
107.04911	5856.2
107.08582	1201.7
110.07124	1450.9
113.37917	977.8
116.07032	7867.3
119.08542	1337.6
120.08067	5976.6
121.10091	1541.2
123.04388	6147.9
123.11724	1421.3
129.10303	1184.0
130.06503	1334.5
132.10181	1672.3
137.09642	1123.4
142.12254	2471.1
145.06516	1026.7
149.05913	2148.6
151.03906	993.9
162.05481	1187.4
164.10698	1217.7
166.07259	3658.9
180.1028	1689.5
184.04416	1186.9
186.16669	1166.5
187.14377	5362.6
188.071	1480.8
191.27007	1044.2
197.12907	1727.6
204.06383	4604.5
215.13878	5587.3
215.27049	1213.7
223.07582	2479.2
232.06071	1383.0
233.14992	1462.9
233.5045	1032.7
237.09081	10944.4
239.64793	998.8
241.08391	1310.4
242.12492	4186.6
265.08539	35606.4
266.08829	6647.2
267.10168	1075.6
280.21664	1018.9
283.09616	2164.8
296.04434	1470.0
306.02698	1797.4
311.09048	71664.5
312.09402	16966.8
313.10727	1599.4
329.27948	2410.6
339.43799	1246.2
342.5415	1014.7
346.19098	2352.7
346.25977	2241.0
347.15762	15744.5
347.19379	2810.0
347.28998	2359.8
348.10641	1289.5
348.15579	1772.4
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GEK
PEPMASS=347.1122
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -88.1983; sirius atomic difference: -9C, -18H, 2Cl, -2O; buddy atomic difference: -8C, -24H, 2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GEK
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GEK
SCANS=7
ADDUCT=[M+H]+
EXACTMASS=346.1049
FORMULA=N/A
SPLASH=splash10-0002-7923000000-a7425327bd4ce051f12e
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
50.42439	2579.9
55.01825	5067.3
55.05471	36482.8
55.29955	2141.3
57.03388	6076.6
57.07032	100766.0
58.89567	2028.6
63.23717	2444.3
65.03903	2836.8
67.01816	16023.1
67.05452	117315.3
68.81683	2391.3
69.07013	67277.8
71.04922	10062.1
71.08581	24485.2
77.03866	2235.1
79.05431	88299.8
81.06998	153329.2
83.04951	6087.0
83.0856	45298.6
85.06471	9742.4
85.10123	8741.7
91.05421	32288.5
93.06983	200246.7
95.04888	8617.1
95.08543	152131.9
97.06461	15674.2
97.10113	30554.4
99.04387	24147.9
99.08039	4824.1
99.40926	2509.8
105.06983	58384.6
107.04888	5324.7
107.08543	162059.8
109.06459	11062.5
109.10116	85984.3
109.10715	1782.4
109.10869	2966.8
111.08046	13570.6
111.11665	5479.6
113.09576	4000.3
117.06983	11330.3
119.08549	43532.7
121.06471	5445.9
121.10103	188018.9
123.08016	7828.5
123.11696	23453.9
125.09596	8160.9
127.03178	3155.3
127.03883	79126.6
127.11145	28793.1
129.06927	8929.3
131.08536	38183.7
133.10094	40531.4
135.08015	5907.1
135.11665	117644.2
137.09579	9203.6
137.13275	9335.0
139.11118	5509.4
141.12741	9049.0
141.55551	2611.0
143.08502	8288.5
144.2979	3427.0
145.10091	35202.9
147.08052	2971.3
147.11684	30603.9
149.09589	10084.7
149.13237	45538.7
151.11166	7499.0
151.14787	7380.0
157.10101	11356.2
159.11697	15639.1
161.09387	2833.2
161.13254	16229.7
163.11145	8385.9
163.14772	26117.9
165.12695	3738.2
165.1638	8323.0
167.14174	3236.4
171.11659	19101.8
173.13228	17299.8
175.14777	16733.5
177.12775	5212.5
177.16368	38385.8
179.14255	9965.8
181.12218	4032.3
184.91479	2977.8
185.13213	19886.4
187.14861	15864.8
189.16339	17687.9
191.14288	8070.6
191.17935	33889.0
193.15854	13848.9
195.13826	4658.2
195.17416	4867.5
199.14763	9216.5
200.57056	3071.6
201.16396	6960.5
203.17886	8499.3
205.15865	30147.7
205.19513	27025.6
207.13814	6270.6
207.17421	9531.4
209.15288	3572.3
213.16371	9905.4
215.17953	7125.0
217.19652	4190.5
219.17369	3120.2
219.21074	12983.9
221.18967	8691.8
223.1698	5151.0
227.1792	8899.5
229.19487	4120.1
231.17422	4650.5
231.20985	4163.0
233.18855	4198.2
233.57553	2740.2
235.16826	9600.0
235.20578	3098.6
245.0811	14003.3
245.19098	4308.6
247.06035	13446.5
247.19882	2792.7
249.18475	21236.5
251.20052	4414.5
257.04379	3893.4
263.09174	6143.0
263.20071	33418.9
265.21695	5733.6
273.07559	4318.8
277.21698	12860.7
287.09296	5604.9
291.23108	8579.4
297.07349	7424.8
301.28949	7904.0
301.32285	2933.5
311.27298	15397.4
315.0856	55954.3
319.29855	10412.4
329.17291	10991.2
329.28326	63826.6
347.18326	23372.5
347.29413	439530.3
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GEL
PEPMASS=347.112457
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=23.3333
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -88.198; sirius atomic difference: -8C, -24H, 2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GEL
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GEL
SCANS=8
ADDUCT=[M+H]+
EXACTMASS=346.10515727539104
FORMULA=N/A
SPLASH=splash10-000b-1946000000-d536089abb059fffdfcf
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
50.54992	5123.7
51.635	4317.0
55.06215	5379.5
56.35966	4249.3
60.05285	67499.6
61.05627	7490.8
67.06361	7722.8
69.07919	8554.2
70.07471	11020.6
75.60056	4956.1
79.06287	7268.8
80.06595	7120.6
81.07758	13424.7
91.05975	17686.7
91.61395	4672.7
93.07436	16460.0
94.07768	5877.3
95.05378	9164.7
95.09023	9047.3
96.09348	6103.8
96.12347	5093.8
103.05674	5997.7
105.07099	9298.6
107.08681	5594.0
109.06453	5140.0
119.04912	47143.8
121.02916	5682.8
121.06487	68203.2
122.03635	10605.5
124.05191	10504.5
130.04111	8130.4
133.06493	12713.7
134.03624	9661.3
135.04417	14727.6
135.07951	4968.1
136.12027	5924.2
137.05983	538298.6
147.04419	85065.9
149.05969	107191.1
150.0676	77705.1
151.03938	24639.4
151.07549	19510.0
153.0544	5711.0
153.0699	10739.7
155.51067	5977.6
161.05995	49383.8
162.06773	92964.4
163.03903	24967.4
165.05464	10095.7
175.03976	12647.5
177.05511	14879.3
178.02612	31128.0
179.06964	27444.7
181.0497	35376.4
181.06509	27052.6
191.0349	10971.7
191.05556	5171.2
193.04971	169534.2
195.07962	6047.0
205.05032	9520.7
211.07549	25607.0
213.09081	27304.0
223.05948	12527.8
225.05484	7948.1
235.04012	6906.2
239.07135	17912.8
241.08684	22885.3
253.0874	8295.9
256.07306	7824.7
257.08093	6353.0
267.06577	17285.0
267.25174	11813.0
271.24643	10035.1
273.11356	11191.9
279.0672	7576.9
279.25058	12746.8
284.06879	10742.8
285.07599	19972.0
285.25955	9429.6
289.09445	10659.7
296.66565	6409.4
297.07608	69390.6
297.26086	32022.0
299.09149	343201.7
302.07861	7468.3
303.08664	9726.5
311.09113	27517.0
314.26324	5794.3
315.27264	105244.7
317.10233	192354.0
329.10208	265532.3
329.28854	17387.5
341.59335	5864.8
347.07578	6115.7
347.11246	157939.6
347.29877	440681.1
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GEM
PEPMASS=347.123555
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=27.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -88.1869; sirius atomic difference: -12C, -22H, 1Cl, 1F, 4N, -2O; buddy atomic difference: -9C, -24H, 2N, 1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GEM
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GEM
SCANS=9
ADDUCT=[M+H]+
EXACTMASS=346.11625538000004
FORMULA=N/A
SPLASH=splash10-0002-0479000000-b0ca0d1a171bdc75d31c
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
75.74763	20.0
81.06684	228.0
83.08225	128.0
85.09673	136.0
86.37242	20.0
88.04333	292.0
88.51592	20.0
89.23188	20.0
91.05525	280.0
95.08274	200.0
103.3466	60.0
110.05704	152.0
111.11388	228.0
119.08228	148.0
120.51408	20.0
121.1006	288.0
123.07894	288.0
123.11423	276.0
130.1292	220.0
131.10622	260.0
132.76639	20.0
133.09645	256.0
137.08932	232.0
139.11491	268.0
140.75647	20.0
147.11497	164.0
148.00128	176.0
149.09166	180.0
149.14264	356.0
155.02412	20.0
155.10583	252.0
155.89915	20.0
156.14749	240.0
157.45447	20.0
165.12193	132.0
167.06921	136.0
169.12097	188.0
174.12407	152.0
177.11172	260.0
181.07593	228.0
181.16025	280.0
181.78021	84.0
182.12883	204.0
183.16864	200.0
185.13271	300.0
188.33844	184.0
189.04575	128.0
191.03549	176.0
191.09869	148.0
195.09895	264.0
196.08322	240.0
199.06772	20.0
199.13506	140.0
203.10602	248.0
205.63426	196.0
209.04372	160.0
209.19322	116.0
211.06068	140.0
213.96466	20.0
216.10744	212.0
219.13411	236.0
221.63985	20.0
222.18477	156.0
225.14912	248.0
229.01381	124.0
229.14018	172.0
229.21542	304.0
230.15247	260.0
232.12013	232.0
233.0722	196.0
235.2352	352.0
235.81184	20.0
238.21449	168.0
239.18204	232.0
239.20357	236.0
240.21933	264.0
242.12119	148.0
243.13074	192.0
244.593	184.0
245.06584	208.0
247.24303	204.0
247.61203	20.0
248.1692	128.0
249.2195	232.0
250.57719	20.0
251.18495	304.0
252.1469	152.0
252.94623	20.0
259.17194	204.0
261.10226	156.0
264.26498	180.0
265.00708	224.0
265.24698	192.0
265.27902	236.0
266.23834	216.0
266.26431	248.0
266.29025	180.0
267.24493	288.0
268.26315	76.0
270.29889	68.0
271.49652	136.0
273.14346	164.0
274.13995	204.0
275.15143	188.0
276.10864	20.0
276.19785	148.0
277.13699	128.0
282.10034	152.0
282.13037	84.0
282.27982	788.0
282.31073	200.0
283.09628	224.0
283.28027	40.0
283.81592	92.0
283.85947	72.0
284.12079	76.0
284.64716	284.0
285.15884	148.0
285.21429	180.0
286.13837	232.0
291.19489	128.0
291.27457	276.0
299.27701	308.0
300.28439	228.0
301.28894	228.0
302.32855	152.0
305.16284	296.0
306.20215	152.0
307.19791	228.0
309.21179	148.0
309.27121	124.0
310.27158	376.0
311.2692	164.0
312.27228	152.0
313.20297	96.0
315.17639	236.0
317.14893	136.0
319.31589	192.0
320.19397	20.0
321.20508	188.0
325.14005	168.0
325.1723	320.0
325.28705	120.0
327.25134	192.0
328.28391	572.0
329.12057	112.0
329.28293	232.0
329.31537	220.0
330.26852	168.0
330.29382	192.0
331.20786	244.0
332.08112	164.0
333.18341	156.0
344.17755	260.0
344.67935	192.0
345.20139	252.0
345.28336	180.0
345.3143	180.0
345.37729	20.0
346.19629	268.0
346.24683	140.0
346.29575	332.0
347.0271	80.0
347.1254	2176.0
347.17719	232.0
347.21503	476.0
347.26166	328.0
347.29059	212.0
347.40497	32.0
348.12729	140.0
348.20953	96.0
348.24686	284.0
348.31714	176.0
349.19431	652.0
349.23233	124.0
349.28741	356.0
349.49432	36.0
349.63559	100.0
349.74341	144.0
350.16739	44.0
350.19766	152.0
351.09061	176.0
351.22473	192.0
353.8302	80.0
365.12677	192.0
367.69171	20.0
374.41644	20.0
377.48874	20.0
385.81573	20.0
396.24536	196.0
399.20712	276.0
431.67526	20.0
439.1882	156.0
448.73056	124.0
455.51959	20.0
467.27161	20.0
486.52121	20.0
487.31528	60.0
489.0108	20.0
498.43323	80.0
499.54349	64.0
548.26654	20.0
550.74591	20.0
616.11023	20.0
704.37555	76.0
724.7934	20.0
771.67578	20.0
772.68683	20.0
807.10406	20.0
826.65613	20.0
891.02545	20.0
905.9234	20.0
977.78461	20.0
1019.43555	20.0
1127.51697	20.0
1143.19226	124.0
1162.49792	20.0
1247.60706	20.0
1302.86694	20.0
1441.58655	20.0
1504.58008	20.0
1529.31958	44.0
1580.95264	20.0
1714.50183	20.0
1786.99426	20.0
1854.33838	20.0
1857.74731	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GEN
PEPMASS=347.12361
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=27.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -88.1869; sirius atomic difference: -13C, -20H, 4N, -2O, 2S; buddy atomic difference: -9C, -24H, 2N, 1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
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END IONS

BEGIN IONS
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=27.0
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
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INCHI=N/A
INCHIAUX=N/A
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USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GEO
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ADDUCT=[M+H]+
EXACTMASS=346.11677795
FORMULA=N/A
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MS2_EXPLAINED_INTENSITY=N/A
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END IONS

BEGIN IONS
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=27.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
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DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
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USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GEP
SCANS=12
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EXACTMASS=346.11711388000003
FORMULA=N/A
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MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GEQ
PEPMASS=347.12468
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=27.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GEQ
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GEQ
SCANS=13
ADDUCT=[M+H]+
EXACTMASS=346.11738042
FORMULA=N/A
SPLASH=splash10-0002-0259000000-f17ec0c8dfeebfc1a5e4
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GER
PEPMASS=347.124712
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=27.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -88.1858; sirius atomic difference: -12C, -20H, 2N, 1O, 1S; buddy atomic difference: -9C, -24H, 2N, 1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GER
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GER
SCANS=14
ADDUCT=[M+H]+
EXACTMASS=346.11741214
FORMULA=N/A
SPLASH=splash10-0002-0359000000-b8d423d52495f8d08d24
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
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COLLISION_ENERGY=27.0
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
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PUBMED=N/A
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USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GES
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EXACTMASS=346.11741408
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GET
PEPMASS=347.124832
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=27.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
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NAME=Candidate bile acid C26_dihydroxy (delta mass -88.1857; buddy atomic difference: -9C, -24H, 2N, 1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GET
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GET
SCANS=16
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EXACTMASS=346.1175316
FORMULA=N/A
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MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
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BEGIN IONS
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BEGIN IONS
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=27.0
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DATACOLLECTOR=helenamrusso
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INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GF0
PEPMASS=347.125677
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=27.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -88.1848; sirius atomic difference: -13C, -20H, 4N, -2O, 2S); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GF0
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GF0
SCANS=23
ADDUCT=[M+H]+
EXACTMASS=346.11837735
FORMULA=N/A
SPLASH=splash10-0002-0359000000-b88733b57278593426e4
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GF1
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=27.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GF1
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GF1
SCANS=24
ADDUCT=[M+H]+
EXACTMASS=346.11877479000003
FORMULA=N/A
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MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
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INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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1956.82214	20.0
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1999.70667	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GF5
PEPMASS=347.13367
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -88.1768; buddy atomic difference: -11C, -20H, 4O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GF5
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GF5
SCANS=28
ADDUCT=[M+H]+
EXACTMASS=346.12636952458104
FORMULA=N/A
SPLASH=splash10-002r-2095000000-725d23cb9f9af470e6a9
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Orbitrap Exploris 240
IONIZATION=ESI
CHROMATOGRAPHY=LC
53.48707	4451.2
59.31212	4362.1
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122.67258	4455.6
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235.00882	127250.2
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253.01979	59058.2
267.03574	4953.7
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291.0723	19387.2
292.2626	7017.1
309.08401	6892.9
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328.28506	66017.7
329.24582	4475.9
329.28726	21329.1
346.29575	28723.5
347.21866	10657.2
347.29971	7018.7
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GF6
PEPMASS=347.146545
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -88.164; sirius atomic difference: -7C, -20H, 1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GF6
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GF6
SCANS=29
ADDUCT=[M+H]+
EXACTMASS=346.139244667125
FORMULA=N/A
SPLASH=splash10-0002-1229000000-02c592a4a21ee664ff11
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
80.94846	12218.5
81.07042	1498.7
83.04958	1378.8
90.9769	3296.6
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107.08582	2135.5
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113.05991	3813.4
115.07584	3595.3
119.08541	1792.5
121.10114	4395.2
123.08064	9151.4
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124.0839	1640.4
133.10091	2021.2
135.08052	4502.0
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137.09598	3818.7
139.07513	2902.0
149.09688	1390.7
155.10646	3750.1
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168.11012	2005.6
175.1123	1485.4
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232.07037	9062.8
263.08987	3061.0
273.07358	15591.8
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287.12619	4310.7
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301.05975	2721.0
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329.13391	1792.8
329.17148	2522.4
329.28665	4038.6
347.14645	167161.0
347.18356	24758.2
347.29965	17358.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GF7
PEPMASS=347.148948
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=10.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -88.1616; sirius atomic difference: -7C, -20H, 1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GF7
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GF7
SCANS=30
ADDUCT=[M+H]+
EXACTMASS=346.141647810101
FORMULA=N/A
SPLASH=splash10-00kb-0509000000-d392c3aafedfc0b3854c
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
54.59474	949.3
54.59512	1684.2
54.5955	2039.7
54.59589	1707.3
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75.0248	8009.0
75.02542	12640.8
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91.47175	2106.1
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92.87172	1277.2
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117.07222	139940.1
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117.07462	89079.7
117.07583	42907.2
117.07703	12448.3
117.07823	4108.6
117.07943	2917.2
117.08064	1548.2
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117.08308	96.2
118.06861	1419.7
118.06983	3003.7
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118.0747	5534.5
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119.07043	8227.3
119.07166	5405.6
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135.08749	1604.9
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137.06134	3341.9
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147.03883	1165.1
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147.04222	6312.2
147.0439	8039.3
147.04559	6191.7
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149.06017	5045.0
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153.05539	6736.8
153.05719	3350.0
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153.06078	550.1
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155.06863	4277.5
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179.0751	1715.2
179.07738	587.9
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181.08037	18548.3
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287.22678	9576.5
287.23138	5755.8
287.23599	2132.6
287.24063	689.9
297.09628	855.5
297.10114	2945.0
297.10599	6077.7
297.11084	9017.5
297.11569	8297.0
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297.12543	1907.2
297.13028	659.6
299.07324	40.0
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299.08307	6032.0
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299.09286	10589.9
299.09778	6880.2
299.10269	3342.6
299.1076	716.4
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300.0864	2228.9
300.09134	3551.8
300.09625	3958.8
300.1012	3164.1
300.10614	1741.1
300.12091	1730.4
300.12585	2797.6
300.1308	3095.8
300.13571	2384.2
300.14066	1163.7
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301.09045	1471.6
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301.12515	897.8
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327.11502	9056.7
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328.1153	3689.5
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328.23956	250.4
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328.29034	595.9
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345.12573	33797.4
345.13181	46862.4
345.13791	39359.4
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345.15005	9097.8
345.15616	2484.6
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346.05841	3697.4
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346.07675	1635.4
346.08286	933.0
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346.13177	31070.3
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346.14401	23296.9
346.15012	11797.6
346.15622	3663.6
346.16232	2272.7
346.16837	4711.9
346.17447	5238.0
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346.18668	970.0
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346.26529	14561.4
346.27142	24264.6
346.27753	27533.0
346.28363	18880.0
346.28973	9688.2
346.29587	2581.4
346.30197	489.0
347.11716	783.5
347.12329	6142.2
347.12943	25376.8
347.13556	78786.7
347.14169	138096.0
347.14783	185269.0
347.15396	150852.4
347.1601	90230.5
347.16623	33720.7
347.17236	9805.0
347.1785	3424.1
347.18463	2331.0
347.25833	1292.8
347.26447	4130.7
347.2706	7215.7
347.27673	10185.8
347.2829	9862.4
347.28903	6523.5
347.29517	3129.7
347.3013	1122.1
348.12476	1022.4
348.13089	4373.0
348.13705	15651.8
348.14322	29724.4
348.14938	43127.2
348.15555	39113.0
348.16171	24474.5
348.16788	10847.6
348.17404	2562.9
348.19565	3051.2
348.20181	8883.9
348.20798	13660.7
348.21414	14157.5
348.22031	9152.2
348.22647	4169.6
348.23264	1221.2
348.26715	1615.8
348.27332	2992.8
348.27948	3649.6
348.28564	3095.5
348.29181	1803.3
349.22464	1523.5
349.2308	4170.5
349.237	6012.4
349.24319	5696.0
349.24939	3643.6
349.25558	1586.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GF8
PEPMASS=347.149139
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -88.1614; sirius atomic difference: -7C, -20H, 1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GF8
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GF8
SCANS=31
ADDUCT=[M+H]+
EXACTMASS=346.141839404297
FORMULA=N/A
SPLASH=splash10-0002-0694000000-a67976375667b4063857
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Orbitrap Fusion Lumos
IONIZATION=ESI
CHROMATOGRAPHY=LC
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69.03323	19662.8
69.06966	6541.0
71.0489	10541.8
79.05391	10012.6
81.03337	5856.1
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83.04884	18435.8
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85.02816	5105.5
85.06461	8278.8
87.04385	4190.6
88.07556	3701.9
91.05393	10906.5
93.03302	3565.9
93.06965	23707.3
94.70834	3658.5
95.0489	18906.8
95.08531	16829.1
97.02803	3469.0
97.06453	21179.0
99.04382	12656.5
99.08083	3562.8
101.05932	4552.9
105.06963	19024.7
107.04887	9763.5
107.08525	22803.7
109.02823	10383.1
109.06458	20933.6
109.101	8016.2
111.04374	18971.2
111.0802	9203.4
113.02304	6127.8
113.05961	11221.4
115.03882	6652.9
115.05466	4241.1
115.07468	3583.8
117.0694	10237.7
119.0489	7521.6
119.08525	24401.6
121.02809	3871.6
121.06448	18721.7
121.10087	13182.6
123.04382	13262.3
123.08009	17073.3
125.05942	17222.7
125.09599	6277.7
127.03886	8718.8
129.0696	11910.4
131.04851	2997.6
131.08531	21141.5
133.06444	16220.1
133.10092	17650.8
135.04413	11016.5
135.08015	23544.5
135.11655	8138.4
136.07558	5259.4
137.05949	14644.7
137.09575	12210.9
139.03893	8376.1
139.07507	10938.7
141.05429	9893.5
141.0694	5067.5
142.07764	3730.3
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145.06448	18802.6
145.101	22877.3
147.0437	8832.6
147.08011	22776.9
147.11667	6355.3
149.05945	15969.4
149.09581	21238.0
149.13229	3811.8
151.03864	3637.4
151.07515	13690.1
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153.06947	4740.0
153.09064	5885.2
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156.0934	5879.8
157.06473	12973.9
157.10094	42817.9
158.07245	3845.2
159.04408	3650.5
159.08014	32561.1
159.11671	24118.9
159.86804	3450.7
161.05954	16618.3
161.09587	18826.7
161.13235	5121.0
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163.11102	8154.7
165.05431	10780.6
165.09091	12589.7
166.12192	5001.8
167.07004	10887.7
167.08548	9894.9
169.06444	7627.5
169.08585	3287.5
169.10097	21673.5
171.04436	6339.1
171.06419	3828.7
171.08022	28045.7
171.11661	41964.9
173.05952	13186.8
173.09583	34713.1
173.132	10908.5
175.03905	4084.4
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177.0546	8773.2
177.09076	20838.7
178.27722	31139.4
179.07002	8309.9
179.08536	8604.2
179.10637	7721.8
181.06499	6384.9
181.10092	18456.7
183.08003	17172.9
183.11664	34795.8
185.0596	12517.3
185.09587	48044.4
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186.10324	3648.4
187.07509	18163.5
187.11154	32953.7
189.05432	8718.3
189.09081	27770.1
189.1273	13282.0
191.06996	14998.4
191.10637	13385.8
193.04994	4315.3
193.08566	7408.3
193.1011	4435.2
194.10899	3352.6
195.08006	14734.8
195.1019	4326.3
195.11656	29183.5
196.12479	5337.1
197.05936	3973.3
197.09584	25091.5
197.13234	21485.4
198.1033	5889.7
199.03902	4243.8
199.07503	35868.3
199.11143	52083.0
199.14807	6331.2
200.10732	3540.3
201.09079	27006.1
201.11188	3467.9
201.12704	17874.4
203.07001	17841.9
203.10645	23190.7
203.14258	6759.9
205.08565	13983.6
205.12216	9539.4
207.0652	8260.4
207.101	6924.3
207.11662	7371.9
209.05956	6898.8
209.09583	32027.8
209.11723	4819.9
209.13217	18517.1
211.07498	11983.3
211.11157	21821.7
211.14758	9902.0
213.0542	13793.1
213.09076	64330.1
213.12718	45751.7
213.16327	3933.5
215.06995	13501.5
215.10643	34286.8
215.14297	15456.3
217.08575	23539.2
217.12209	27074.1
219.0647	9351.3
219.10121	16109.7
219.11667	4214.5
219.13795	4831.3
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221.13292	3685.6
223.06184	3972.7
223.07516	10343.8
223.09796	6010.0
223.11143	32595.0
223.14787	15813.7
225.09081	21200.6
225.12717	21308.4
225.16374	4986.1
226.09761	3882.9
227.06998	34481.3
227.09369	2995.1
227.10641	86311.1
227.14264	31009.0
229.08556	18453.1
229.12222	26396.7
229.15872	6368.8
231.06502	10914.0
231.10133	33948.8
231.1376	20214.1
233.08049	9838.7
233.11668	6854.7
235.09607	4806.2
235.10988	3770.6
237.05403	4429.9
237.09076	15933.9
237.12679	13111.9
239.06981	5334.4
239.10638	11843.2
239.14235	12285.4
241.04956	7976.2
241.08543	47885.5
241.12198	88486.7
241.15837	20689.7
243.06544	6404.2
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245.08055	21514.7
245.11685	48940.0
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247.1329	7857.3
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253.08632	4745.0
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255.0649	19498.2
255.10141	55544.8
255.13777	39072.7
255.17421	11055.6
257.08066	8002.9
257.11716	15802.9
257.13083	3636.5
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259.05991	7848.7
259.09625	41962.6
259.11105	7441.5
259.1326	49539.7
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263.09219	4215.8
265.08685	5096.0
265.12244	11468.4
267.13773	4873.9
269.08075	29106.6
269.10123	5912.4
269.1171	82199.8
269.15335	30502.5
271.09491	7348.0
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273.07544	15353.0
273.11188	51913.3
273.12637	5018.6
273.14832	43255.9
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273.18387	5291.3
275.12701	4243.7
275.16263	7066.0
277.10663	7798.9
277.14313	4147.3
279.13791	5749.3
280.125	5084.4
283.06049	8735.7
283.09607	20632.0
283.13272	44614.0
283.16925	19961.0
285.11218	8971.7
285.14816	13630.6
285.18466	5073.6
287.05481	8694.4
287.09094	47209.4
287.10785	5410.2
287.12756	107355.1
287.14377	7566.4
287.16391	36185.7
289.10699	4234.3
291.12164	5591.8
291.15787	6178.7
293.15375	4359.4
297.07547	9679.0
297.11182	31963.7
297.14862	12009.3
301.10684	33338.1
301.14322	85959.1
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303.12167	7197.7
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305.1011	11815.2
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305.13696	8241.2
311.0903	3693.8
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315.08563	22082.5
315.12262	50602.3
315.15897	26045.6
319.11746	14531.5
319.15363	22060.5
319.18964	5613.6
329.10141	23272.0
329.13806	80222.1
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329.28781	12395.0
332.05295	5517.3
333.09674	4881.8
347.07477	10473.8
347.11172	81685.4
347.1264	13584.9
347.14877	235875.4
347.18546	126276.8
347.23947	22406.2
347.2746	7734.8
347.29874	55167.6
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GF9
PEPMASS=347.160094
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=27.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -88.1504; buddy atomic difference: -8C, -20H, 2N); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GF9
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GF9
SCANS=32
ADDUCT=[M+H]+
EXACTMASS=346.15279358000004
FORMULA=N/A
SPLASH=splash10-0f6x-0589000000-65b8ad285d0ae3d1ebd5
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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82.06814	32.0
84.2388	33.0
90.04756	20.0
106.06608	23.0
110.06803	20.0
116.07045	23.0
121.06528	39.0
121.10695	18.0
133.09969	19.0
134.06898	29.0
134.10536	32.0
137.05664	16.0
137.09612	15.0
146.03516	35.0
146.20671	13.0
147.31404	17.0
158.08092	28.0
159.11916	22.0
162.09311	27.0
163.04221	28.0
163.11166	47.0
169.0585	28.0
173.13762	19.0
176.04924	24.0
177.00066	19.0
177.08803	23.0
178.06827	22.0
185.08417	21.0
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187.10873	38.0
193.17848	37.0
194.06569	17.0
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198.08434	18.0
199.07657	26.0
201.16861	38.0
209.10335	25.0
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210.08972	24.0
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212.11478	40.0
212.21785	11.0
213.10159	40.0
215.14171	33.0
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221.12811	26.0
225.06709	16.0
225.12369	20.0
227.0892	22.0
237.1459	23.0
239.08	27.0
240.08267	56.0
241.06792	52.0
241.09277	105.0
242.10394	26.0
244.1338	18.0
247.13585	21.0
251.15204	21.0
253.19374	21.0
255.11583	19.0
255.15005	29.0
256.17151	18.0
257.12314	23.0
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263.20892	34.0
283.11087	87.0
283.2056	13.0
284.11569	16.0
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285.10587	33.0
285.1911	32.0
286.18839	42.0
287.12918	17.0
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288.08109	29.0
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301.116	135.0
302.11441	30.0
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303.1983	45.0
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313.20862	17.0
314.15057	20.0
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317.15179	35.0
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322.11581	32.0
327.22223	28.0
327.30298	15.0
328.18747	29.0
328.23685	24.0
329.20517	45.0
329.28	27.0
330.20099	16.0
331.15051	16.0
331.18704	30.0
332.31512	18.0
341.18985	32.0
345.1489	26.0
345.2868	38.0
346.21371	17.0
346.26071	69.0
346.33871	33.0
346.67487	28.0
347.13779	28.0
347.21417	23.0
347.28931	17.0
348.09207	25.0
348.18469	29.0
349.10538	12.0
349.14639	15.0
349.19577	15.0
349.6272	20.0
349.70212	27.0
350.17126	39.0
350.19449	35.0
350.24945	15.0
351.07764	32.0
351.1861	23.0
365.1001	11.0
384.16202	17.0
400.20517	32.0
425.19324	14.0
446.14667	17.0
527.28265	19.0
552.26923	19.0
577.35297	16.0
613.26556	16.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GFA
PEPMASS=347.160137
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -88.1504; sirius atomic difference: -8C, -20H, 2N; buddy atomic difference: -8C, -20H, 2N); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GFA
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GFA
SCANS=33
ADDUCT=[M+H]+
EXACTMASS=346.152837079689
FORMULA=N/A
SPLASH=splash10-03xv-1293000000-28d4dfe6e714fc2e2292
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
60.04512	5522.6
62.0607	2130.2
69.07053	7945.0
70.0294	2872.3
72.17673	2070.9
73.33344	1558.2
88.03985	17944.1
94.06566	2771.7
130.04991	11342.3
132.06599	1523.5
135.53276	1843.8
144.06538	2979.1
158.04453	16913.8
162.12755	41490.0
166.03197	1518.5
170.15363	6831.9
172.11185	2129.1
174.05536	1740.0
180.68544	1317.8
188.10724	6655.9
204.06496	12189.4
204.14023	5753.9
214.1223	47076.5
215.08824	1656.1
215.12537	4862.2
216.10063	9594.2
218.11703	2043.6
231.14934	1484.7
242.11708	73499.2
242.14197	2589.6
243.12112	7168.5
257.1293	1851.7
260.12723	14952.4
261.07675	2392.4
263.10303	15231.2
268.263	54128.2
269.2677	10675.0
270.11212	7012.2
274.08856	1362.8
275.14285	5427.1
283.1123	1772.1
286.27325	22266.6
287.27667	2581.3
301.12241	8738.7
301.15259	1364.2
301.35519	1381.8
302.08136	6942.1
306.12573	2384.0
319.1662	2297.5
328.28421	19061.0
329.14789	2672.7
329.28778	6039.7
346.29431	54604.9
347.10522	1485.0
347.14569	1634.0
347.18903	2812.3
347.29849	13834.5
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GFB
PEPMASS=347.160281
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -88.1502; sirius atomic difference: -8C, -20H, 2N; buddy atomic difference: -8C, -20H, 2N); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GFB
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GFB
SCANS=34
ADDUCT=[M+H]+
EXACTMASS=346.152981039905
FORMULA=N/A
SPLASH=splash10-0019-1922000000-2ef1682bc79781a869bf
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
64.15194	1257.9
68.05029	2109.6
69.07068	2806.8
71.61061	2724.8
71.77997	1112.4
79.23316	1124.1
80.69499	1072.8
86.06052	18292.3
95.64658	1410.5
114.05472	1550.7
132.06557	94099.1
162.12846	1488.3
165.32188	1321.2
188.10693	95782.5
189.11076	8237.7
202.12347	1387.5
215.07997	1492.3
228.10205	2832.2
268.2634	33497.7
269.26697	6662.0
275.20047	2694.0
286.27377	6990.1
287.27878	1738.8
293.21066	2630.2
326.65146	1330.2
328.28552	18265.0
329.28571	2229.4
346.29468	27002.1
347.1832	2189.2
347.29831	8659.9
368.06235	1487.7
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GFC
PEPMASS=347.163452
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -88.147; sirius atomic difference: -11C, -16H, 2N, 1S); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GFC
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GFC
SCANS=35
ADDUCT=[M+H]+
EXACTMASS=346.156152148438
FORMULA=N/A
SPLASH=splash10-0fr2-1196000000-11f39b9a5418ccc83f27
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
50.27332	10118.2
54.52987	5306.4
55.0187	22541.7
57.0708	16540.6
58.06589	146525.8
58.06879	7203.8
67.18371	5363.6
72.84394	4671.3
73.0072	10814.5
73.01128	213745.9
73.02907	52221.9
74.06073	48169.2
75.06406	11591.8
76.02218	8704.4
84.04493	206755.7
86.82333	8328.7
86.99065	11093.8
88.03986	6420.5
99.0267	125477.6
100.07221	6462.2
102.05552	15057.7
105.00097	26830.6
116.05309	205078.9
117.03723	9701.3
124.07614	6639.9
127.02132	31655.9
129.09082	13330.7
130.04994	147476.2
142.08614	8291.4
144.04771	10485.7
144.10229	14448.0
145.03168	92391.0
146.08147	11638.2
161.06293	10095.1
162.05835	89029.4
170.08104	168746.6
178.09009	55453.7
182.06352	55812.8
201.0558	23570.3
201.09431	3414880.2
201.12514	12463.1
201.13342	23520.3
210.05833	23505.2
215.75046	6641.3
218.1209	1766461.4
228.10583	8623.5
273.09042	17075.2
284.13132	56781.6
290.10629	19221.5
301.15738	7136.6
311.27713	14056.8
329.15372	9313.0
329.28757	168386.8
330.13669	97425.2
347.12805	4281.5
347.16321	198962.6
347.20871	23164.1
347.29831	3415551.5
347.38544	18366.1
384.66995	6318.4
534.05511	6366.5
563.40167	6630.3
591.72339	6912.2
622.21375	6892.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GFD
PEPMASS=347.165039
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -88.1455; buddy atomic difference: -3C, -20H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GFD
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GFD
SCANS=36
ADDUCT=[M+H]+
EXACTMASS=346.1577390625
FORMULA=N/A
SPLASH=splash10-0002-0309000000-fa51578ff60d1841bd0f
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
100.64265	44.1
105.71221	43.8
107.08491	68.8
108.04339	58.2
109.10055	164.9
117.81892	48.3
119.23366	46.1
121.1005	73.0
121.18304	48.4
123.07997	214.7
123.11621	105.2
149.09438	55.9
149.13156	74.3
151.05756	56.9
163.14746	82.0
165.12614	82.0
173.17529	49.4
175.14554	61.4
183.81293	47.3
201.5482	42.8
209.65555	43.7
231.79314	43.8
291.07663	158.0
329.28378	66.0
346.19547	186.2
346.22003	149.5
346.30679	694.1
346.34445	555.8
347.13397	181.4
347.18103	227.0
347.22211	384.3
347.29449	592.2
347.37717	92.0
347.99945	149.0
348.09323	101.1
348.29535	68.8
349.03769	55.6
426.27869	51.9
536.50604	49.2
552.22748	49.4
638.51813	48.9
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GFE
PEPMASS=347.166779
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -88.1437; buddy atomic difference: -14C, -20H, 6N, 1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GFE
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GFE
SCANS=37
ADDUCT=[M+H]+
EXACTMASS=346.159478564453
FORMULA=N/A
SPLASH=splash10-0002-0309000000-cec3c172899518b90683
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap Velos
IONIZATION=ESI
CHROMATOGRAPHY=LC
92.45641	48.2
95.08562	90.6
101.45849	51.4
109.06469	60.1
109.10175	154.4
121.10149	54.2
123.08058	225.4
123.1164	117.4
126.06607	42.7
133.8678	48.2
137.0959	95.4
137.13272	75.1
139.74553	40.6
151.11281	56.4
157.73367	45.1
169.17299	49.3
177.12756	50.2
177.16409	49.1
184.77661	40.2
291.07736	165.8
329.16788	58.8
329.21619	50.7
329.28323	83.6
346.198	97.3
346.22794	118.9
346.30862	649.9
346.34741	583.5
347.13977	174.8
347.16876	104.9
347.23065	391.2
347.2923	441.6
347.33698	490.5
347.9986	113.0
348.09616	116.7
348.26279	106.6
354.68451	47.1
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GFF
PEPMASS=347.166761
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -88.1437; sirius atomic difference: -10C, -16H, 3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GFF
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GFF
SCANS=38
ADDUCT=[M+H]+
EXACTMASS=346.15946051595
FORMULA=N/A
SPLASH=splash10-0002-1596000000-56b71a4cfac2678b5c10
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
79.05431	1753.3
80.94819	1246.2
81.06998	6578.5
83.08562	1781.3
85.06504	1015.6
86.7023	940.8
87.01394	983.9
89.49867	1403.7
91.05453	1217.0
93.06989	2508.8
95.08517	8615.9
99.08059	1557.5
105.07005	5314.1
106.58781	959.1
107.0856	5334.3
109.10095	10129.4
111.04417	1578.6
119.08557	4139.4
121.10143	6185.5
123.08036	2554.4
123.11696	4345.0
133.10117	4221.2
135.08034	7364.7
135.11691	5131.8
136.08395	5463.6
137.09595	1122.7
145.10146	1874.1
147.11708	4697.6
149.13289	5403.8
150.10289	3316.3
151.058	5012.4
151.10796	1457.0
151.14821	1381.4
159.11693	1906.1
161.13264	1743.4
163.14899	2317.9
167.1022	1088.2
171.11671	1334.0
173.1329	1427.1
175.14748	1185.5
179.05353	1931.2
181.1239	1065.4
187.14847	2212.2
189.16327	1213.0
197.06178	8797.2
199.14792	1113.9
205.6107	1363.2
230.04018	4449.3
239.23857	1351.0
243.04633	8728.2
244.05609	5133.2
245.06258	64719.6
258.40262	1059.2
271.07962	2326.5
283.24161	1314.8
286.10141	24776.9
287.10919	66040.1
311.23758	2378.9
329.24905	9911.2
329.28363	1772.6
347.16812	47028.0
347.25702	66782.1
347.28983	3870.1
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GFG
PEPMASS=347.17
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -88.1405); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GFG
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GFG
SCANS=39
ADDUCT=[M+H]+
EXACTMASS=346.16270000000003
FORMULA=N/A
SPLASH=splash10-0002-0209000000-a36b668c7beaff466110
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap Velos
IONIZATION=ESI
CHROMATOGRAPHY=LC
95.08614	83.0
99.34182	44.2
100.20959	55.9
109.10117	170.9
119.90025	41.6
123.08057	179.2
136.24461	54.1
137.0956	75.7
137.1321	72.7
144.11469	50.4
151.14795	84.6
152.90456	51.8
193.15997	60.4
207.43631	46.1
249.63683	41.9
260.34802	47.8
265.94766	48.2
291.07877	169.2
310.48352	51.0
329.24731	115.5
329.28497	56.1
346.19464	131.7
346.3085	613.5
346.34671	591.2
347.14035	259.9
347.23093	318.7
347.2915	579.2
347.32635	562.6
348.00137	149.0
348.09921	155.5
348.24216	83.7
361.99115	50.7
373.22632	58.3
379.81516	44.6
451.86298	46.3
487.35638	46.1
566.05182	54.8
579.97211	55.9
657.45496	65.3
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GFH
PEPMASS=347.166931
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -88.1436; buddy atomic difference: -14C, -20H, 6N, 1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GFH
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GFH
SCANS=40
ADDUCT=[M+H]+
EXACTMASS=346.159631152344
FORMULA=N/A
SPLASH=splash10-0002-0219000000-27b1798ad322d8c450b6
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
92.26257	53.1
95.08572	111.2
97.37872	41.8
109.10157	167.1
119.08623	54.4
121.10015	71.7
123.0807	212.6
123.11655	162.1
128.48647	56.7
135.11703	96.2
137.09657	54.5
149.13419	58.9
171.96471	48.8
177.16331	66.3
184.7805	61.5
203.18152	50.8
223.95685	47.8
248.72935	53.5
260.51181	55.5
273.89929	48.9
275.65616	47.0
286.68765	49.4
288.99298	60.7
291.07635	157.5
329.17224	76.7
329.28241	105.8
329.31635	82.9
346.19113	128.1
346.22986	149.6
346.31097	732.0
346.34772	599.6
347.13953	175.2
347.1749	223.1
347.22845	408.9
347.28891	560.8
347.32947	479.3
347.9989	170.9
348.09369	135.1
348.23123	66.1
348.26459	124.2
359.7467	44.3
359.77914	42.9
362.03122	47.9
520.57385	54.8
587.10828	52.5
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GFI
PEPMASS=347.17
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -88.1405); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GFI
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GFI
SCANS=41
ADDUCT=[M+H]+
EXACTMASS=346.16270000000003
FORMULA=N/A
SPLASH=splash10-0002-0319000000-3c1754bc1c44862a1d2d
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap Velos
IONIZATION=ESI
CHROMATOGRAPHY=LC
95.08498	100.9
105.69372	44.1
107.51523	42.7
109.10039	170.9
121.1015	92.7
123.07976	230.7
123.11613	175.4
128.78877	43.8
133.12621	48.4
135.99661	52.4
137.09534	94.9
153.20453	43.5
156.58646	48.5
159.40248	48.1
163.14972	55.7
174.97736	48.3
206.81987	56.2
244.12323	48.7
247.3253	42.7
265.83353	44.2
291.07477	121.0
292.80713	48.7
329.28265	53.4
346.19147	158.0
346.30603	688.2
347.138	182.3
347.17529	243.6
347.22675	321.9
347.28906	412.6
347.32318	422.7
347.99841	136.9
348.09512	106.5
348.23651	83.7
348.29468	54.8
375.50427	54.2
404.616	44.1
482.65329	52.9
582.99261	51.3
648.23212	49.3
688.27094	69.7
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GFJ
PEPMASS=347.172485
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -88.138; sirius atomic difference: -9C, -20H, 4N, -1O; buddy atomic difference: -9C, -20H, 4N, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GFJ
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GFJ
SCANS=42
ADDUCT=[M+H]+
EXACTMASS=346.165185351563
FORMULA=N/A
SPLASH=splash10-0002-1749000000-d47b91633e15a2f84158
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
79.05556	2917.7
81.03471	2596.7
81.07046	13386.6
83.05049	9015.6
83.08665	1119.6
84.04575	8627.3
84.08176	1347.5
85.02953	2623.0
85.0662	7500.4
86.06129	5641.1
86.09697	39666.3
87.10112	2631.3
89.06113	1323.6
89.10849	5356.3
89.59218	1226.5
91.05529	1395.1
93.07132	9126.0
95.04953	12346.6
95.08707	8232.7
96.04536	2149.7
97.02951	4528.4
97.06548	9308.2
97.07753	12867.1
98.05466	3229.8
98.06046	60785.0
99.04457	19164.1
99.08152	3086.2
101.06121	5554.0
102.0561	1311.9
105.07147	5183.6
107.0504	2642.9
107.08724	8393.8
109.02947	2031.0
109.06525	16306.5
109.10246	2967.8
110.0724	3041.1
111.04524	2995.5
111.08085	9502.1
112.05169	1448.9
113.0614	6513.6
113.07249	1499.7
113.09733	1523.4
113.25454	1482.8
114.10292	29129.2
115.08732	9198.3
116.07088	9961.4
119.08722	6368.1
120.08237	5733.6
121.06608	5646.1
121.10292	8012.3
123.04424	34831.4
123.0808	10048.4
123.11851	27868.2
124.04066	1659.7
124.04896	2394.4
124.12183	6358.2
125.05991	10206.2
125.09775	9986.4
125.10754	1174.4
126.05592	1310.1
127.04059	2478.2
127.077	8440.8
127.1132	7184.5
130.06628	1605.5
131.08699	2778.4
131.12921	48427.3
132.06723	5108.9
132.10341	5368.1
132.13425	1669.4
133.06566	1408.5
133.10266	6302.3
135.04552	1984.3
135.08212	5802.8
135.11784	2195.9
137.05971	10232.3
137.09761	7338.7
139.04071	16702.5
139.07713	7752.6
139.11295	3822.7
140.08246	2236.6
141.0547	1291.3
141.09286	8284.2
142.12343	1818.6
143.07143	2174.1
143.10825	2680.6
144.06612	12513.3
145.05145	8637.2
145.10281	6954.1
147.04445	9241.3
147.08188	5448.0
149.06165	5846.1
149.09818	10054.5
149.13298	1469.1
151.02792	3146.7
151.03902	66596.6
151.07538	9027.3
151.11349	5402.9
152.04457	6460.5
152.05803	1376.5
153.05663	4622.9
153.09102	13160.6
155.07217	2583.4
155.10655	11555.3
157.08868	1831.5
157.10892	26390.1
157.13477	1576.1
158.11385	1826.3
159.08211	2443.9
159.11876	1833.1
160.13539	16457.6
161.06139	5750.0
161.09654	7501.7
163.0757	8932.9
163.11392	7886.4
164.07518	1813.6
165.0545	14433.2
165.09129	10656.4
166.06224	2801.5
166.09732	15658.4
167.06999	13882.0
167.10738	12799.5
169.08803	6616.2
169.12375	1680.4
171.04509	2072.9
171.10353	1573.1
171.11758	1807.2
173.06245	7227.2
173.09743	2393.9
175.07562	11981.7
175.11339	2586.2
177.05492	14349.6
177.09364	5642.5
179.07144	4556.9
179.10886	5070.8
181.08659	9720.2
181.12538	6228.7
182.09117	2028.9
183.10126	13556.7
183.12637	8251.5
183.14017	1351.0
184.07365	2345.4
184.10666	2566.6
185.08316	8541.3
185.09821	2526.8
185.11951	7963.2
187.04117	1775.6
187.14729	13607.5
189.09235	6401.8
189.11459	1729.8
189.13039	5817.1
191.05704	1812.3
191.07315	7837.6
191.10948	7340.9
192.07608	1637.1
192.11395	1953.2
193.052	1958.7
193.08798	3078.6
193.1244	2710.1
195.06522	21762.9
195.10437	5216.5
196.07028	2954.8
197.10133	2080.2
199.1151	2017.6
201.12573	2244.8
203.10988	2611.8
205.12416	5530.9
207.06799	8478.3
207.10413	6414.9
207.14021	2987.9
209.10394	7453.2
209.11897	36228.0
210.12393	6115.3
211.07904	2616.2
211.09842	2752.7
215.14334	10770.6
216.14511	1573.4
218.13002	1636.3
219.08388	2624.3
219.10402	2254.1
220.11124	2335.4
221.11909	1605.4
223.13562	1946.2
225.11423	2447.1
227.07196	3888.7
231.1203	1546.7
231.14154	7675.2
233.15392	8652.1
235.07812	1754.8
235.11789	2193.5
235.13783	1965.5
237.09425	7305.4
237.1153	2005.5
237.13602	1851.4
238.12132	1604.9
239.13083	2069.8
240.13644	1543.5
246.63449	17506.0
247.07932	6432.9
247.13513	10590.5
249.14799	12383.6
249.18765	4507.1
250.15604	1842.1
251.11311	2253.5
253.10977	2158.8
255.14859	6570.6
256.13214	2378.6
257.16013	3442.7
259.17313	1406.7
263.07483	17903.6
263.11658	3605.8
265.08557	50504.7
265.14725	4792.2
266.09015	9686.8
266.15048	1865.4
267.15894	30316.4
267.64755	2333.5
271.10007	2010.9
271.14551	1784.7
273.15897	1867.8
275.16971	8772.7
276.16302	20138.4
276.66217	5250.3
277.15012	3092.9
277.18024	9623.4
281.12708	4647.7
283.15948	9268.0
284.16342	1774.4
285.0809	5885.9
285.12561	1456.0
285.17374	6858.5
291.03534	3242.7
291.06479	64077.3
291.12219	2604.4
291.16153	1603.8
292.06793	10618.1
293.08344	2960.4
293.17902	8159.5
294.18015	1578.7
294.24475	4548.0
295.10239	6436.9
295.159	14238.7
295.19522	24095.0
299.13849	2032.6
301.11176	2974.7
302.10645	1676.6
302.15488	58246.8
302.62524	2925.5
302.65616	20880.9
303.0864	13360.0
303.13098	1577.6
303.16458	6559.0
311.09262	9045.1
311.18936	3184.4
311.27161	1879.8
312.19128	1633.7
313.1702	8766.6
313.20682	6952.0
314.17154	1781.7
317.1669	8784.4
317.66708	1919.3
318.17029	2590.4
321.07599	10412.1
323.16098	13663.7
323.66599	5168.7
324.17148	1763.1
324.64648	1472.2
329.10815	12932.6
329.16718	14801.5
329.28604	9526.2
329.66519	8473.9
330.10919	5095.5
330.66678	1487.2
331.13245	2639.4
336.16315	3117.5
338.16592	57680.0
338.66714	34138.1
339.17349	14618.6
339.67795	9114.4
340.17953	1946.3
346.22223	15487.8
346.68835	2136.9
347.11697	24518.9
347.17072	40138.8
347.20468	353636.1
347.29675	11287.6
347.6723	40578.0
348.11823	7843.3
348.18311	83424.5
348.21478	71356.3
348.6803	54859.9
349.12378	3722.3
349.16876	54119.9
351.09125	1816.8
361.15805	1514.2
367.67752	1342.7
378.18677	2334.3
395.20758	36437.4
396.21878	7316.5
404.1694	1663.6
421.19519	8913.1
422.19489	2763.5
425.22449	2648.3
447.21268	1729.7
447.35532	7024.5
455.23676	2439.8
519.22748	1863.6
534.29108	8037.6
535.28693	2091.9
539.25446	4539.8
604.32587	1687.6
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GFK
PEPMASS=347.18396
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -88.1265; sirius atomic difference: -6C, -16H); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GFK
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GFK
SCANS=43
ADDUCT=[M+H]+
EXACTMASS=346.176659960938
FORMULA=N/A
SPLASH=splash10-0002-3913000000-b65409c14febc6cf59db
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
52.77179	844.6
53.91124	969.7
55.0182	4516.4
55.05466	2532.2
57.03393	6530.3
60.04471	2618.9
63.1701	938.4
63.95529	1124.2
67.05454	9386.4
69.07023	6655.8
69.07317	1139.3
71.04929	3534.8
71.08575	1651.3
79.05421	10165.5
81.03345	2552.0
81.06988	14994.2
83.04897	3885.9
83.08533	2763.6
85.02839	1729.4
85.0648	2728.2
86.0963	1792.1
87.04407	2764.5
91.05418	11980.9
93.06982	12334.5
95.04912	7957.4
95.08554	11060.3
97.06477	9038.0
97.10081	1200.8
99.04391	1938.2
99.08025	3730.6
99.24457	1096.1
101.05958	2953.5
103.0539	1150.4
105.0696	12660.9
107.04904	10022.8
107.08535	7522.7
109.06473	13230.6
109.10083	3003.1
111.04358	3421.3
111.08054	5663.9
113.05933	3334.8
115.03918	1335.6
115.72337	1124.8
117.06974	10262.2
119.04884	2092.7
119.08528	9504.4
121.0284	1268.3
121.06453	6650.3
121.10095	3226.4
123.04398	2191.8
123.08041	8512.3
123.11638	1592.4
125.05943	2841.1
126.0223	1293.6
127.07503	1626.3
129.05479	2403.0
129.06975	5702.0
131.08525	11006.6
133.06435	6439.4
133.10075	6202.5
135.04382	1880.3
135.08046	9579.6
135.11691	1274.6
137.04576	7026.6
137.05959	7409.0
137.09528	2237.0
139.07492	4483.3
140.03728	11445.2
141.04059	1991.2
141.06911	1238.5
141.09062	2069.6
143.08505	7512.9
145.06462	4462.5
145.10115	6747.3
147.04367	1676.3
147.08035	9602.5
147.11598	1978.2
149.05934	6562.8
149.09631	7964.8
151.07504	6740.8
151.11031	1886.7
153.05351	2023.9
154.6241	1278.1
155.08534	5244.7
157.06395	1653.2
157.10097	4392.5
159.08034	6452.8
159.117	2814.4
161.09612	9233.4
161.13187	1792.5
163.07509	6416.9
163.11131	4520.6
165.08983	2661.1
167.06966	6271.1
167.08377	2086.6
169.10068	3563.9
171.0806	2866.3
171.11609	3353.6
173.09554	5581.9
173.13193	2004.7
175.07605	1471.3
175.11139	5249.5
177.08992	4724.8
177.12675	1587.0
179.1059	2641.3
181.08507	1950.1
181.10033	2521.9
183.11601	1832.6
184.07254	2554.4
185.09567	3175.9
185.13269	1832.0
187.07503	2189.7
187.11128	4993.3
189.09035	3246.3
189.12582	1616.7
191.10655	1462.8
193.12157	1013.2
195.00873	1157.5
195.11693	1809.4
197.09526	2461.0
199.1114	4629.8
201.0751	2454.0
201.09087	3208.7
201.12683	2423.4
201.57788	3511.2
203.10631	4188.0
205.08482	2342.2
205.12189	1207.6
207.10237	2357.6
209.13295	2340.3
211.11168	2039.2
213.09041	2298.5
215.10574	2697.9
217.12161	3587.7
219.10017	2675.9
227.14317	1957.7
229.12108	1178.0
231.1004	1642.5
237.12669	1668.0
237.16415	2107.5
241.12	1161.2
243.68547	1165.0
255.13745	1744.8
269.18896	1549.5
279.17477	2639.5
283.16876	3101.1
285.14667	1815.5
287.16534	1672.7
287.19925	1506.4
293.15347	2326.3
293.26639	1323.7
297.1839	3382.2
311.16431	6159.1
311.27802	1331.6
329.17343	22221.4
329.21021	2402.4
329.2869	7081.4
347.18253	85369.9
347.21683	3760.7
347.29807	11237.9
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GFL
PEPMASS=347.1842
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -88.1263; sirius atomic difference: -6C, -16H; buddy atomic difference: -6C, -16H); potential ISF; spectral match to CCMSLIB00010120844, Oridonin CollisionEnergy:205060 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GFL
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GFL
SCANS=44
ADDUCT=[M+H]+
EXACTMASS=346.1769
FORMULA=N/A
SPLASH=splash10-002b-3924000000-f53feeab186ebd710780
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
53.03901	1247.7
55.01826	12169.9
55.05238	1181.2
55.05463	8443.1
57.03395	8483.2
57.07032	1879.8
60.0448	6777.9
63.74168	1130.0
65.57153	1034.0
67.05456	11533.2
69.03374	4358.1
69.07018	11815.5
70.87341	1120.7
71.04935	6945.7
71.08578	13495.2
74.17192	1325.4
79.04961	1431.7
79.05429	20320.2
80.29729	1242.7
81.03352	10293.9
81.06998	28344.7
81.93285	1362.3
83.04915	11086.1
83.0854	3807.3
84.04408	1197.6
85.02837	3976.4
85.06475	4050.7
85.1012	1199.2
86.0964	2473.1
87.04414	9646.6
88.25252	1122.0
91.05415	22574.9
93.06984	24041.0
95.049	15612.5
95.0854	15993.4
97.02843	1572.7
97.06472	21255.1
98.69934	1475.7
99.04381	4802.8
99.08023	10587.7
101.05957	7989.7
103.05415	1864.2
104.10693	1754.9
104.2426	1329.9
105.03317	1679.5
105.06978	23302.7
107.04897	25711.7
107.08548	13281.6
109.02837	3179.5
109.06462	19994.9
109.10093	5102.2
111.04399	13194.9
111.08044	8250.7
111.61952	1149.5
113.05971	6849.3
115.03871	3093.7
115.05397	1988.5
117.06966	15127.2
119.04859	6360.1
119.08545	15494.4
121.02838	2208.5
121.05683	1928.0
121.06475	19211.5
121.10113	5184.1
123.04379	7308.9
123.08035	11295.8
125.05968	9364.3
125.09573	2465.6
127.03181	2276.2
127.075	4862.1
128.06212	1693.9
129.05431	5508.8
129.06967	11055.3
131.04884	4662.9
131.08546	18303.8
133.04984	1444.7
133.06462	16739.5
133.10094	12616.9
135.04381	4727.2
135.08031	16554.6
135.11632	2060.3
137.05956	17430.9
137.09579	5361.9
139.07555	5962.3
141.06952	5113.2
143.06961	1650.6
143.08521	9685.2
145.06476	12323.6
145.10115	12403.1
147.04353	4737.1
147.06834	1986.3
147.08022	18660.2
147.09097	2112.8
147.11653	4800.6
149.05954	10919.3
149.09572	14723.9
151.0751	9102.7
151.11136	9238.2
153.05347	2046.9
153.09044	1932.8
154.12218	1093.5
155.07182	2519.2
155.08521	9134.2
157.06474	4567.4
157.10092	11633.1
159.08026	12965.5
159.11659	5503.8
161.05923	7668.9
161.09593	20655.5
161.13213	3512.9
163.07527	9192.1
163.11189	7253.1
165.05418	1726.7
165.0699	2110.1
165.09077	10698.0
167.06966	7119.4
167.08533	5773.6
168.07649	2494.6
169.06471	1837.7
169.10037	6508.8
171.08064	8252.9
171.11664	5798.6
173.09575	10932.9
173.1319	3468.4
175.075	6460.2
175.11108	12223.5
177.05481	2906.9
177.09076	10814.7
177.12712	3266.4
179.06967	2018.8
179.10612	5904.3
181.08684	2353.0
181.10118	6130.0
183.07979	2262.2
183.11647	4689.2
184.07332	2029.0
185.05981	1527.5
185.09573	13122.1
185.13264	3757.6
187.07495	4806.9
187.11107	5997.4
187.14807	1819.4
189.09105	7979.9
189.10698	1329.6
189.1264	6539.8
191.06987	4178.3
191.10593	7678.5
191.14243	2143.3
193.08507	4054.9
193.12167	2666.6
195.06454	1886.0
195.08092	2021.4
195.10043	1674.8
195.11632	4148.2
197.09627	3927.1
197.13235	2464.0
199.07533	2385.7
199.11127	11844.1
201.09044	6174.8
201.12677	5093.9
202.06488	1760.5
203.1064	12785.9
203.14211	1642.1
205.0842	10648.1
205.12181	3812.3
207.10159	3748.4
209.09622	3026.0
209.13107	2261.7
211.11125	3003.0
213.09064	5050.4
213.12637	3302.8
215.10622	5615.7
215.14284	2709.3
217.08659	2676.2
217.12216	28172.7
219.09985	12129.3
219.13631	6959.5
221.08052	1334.2
221.1162	1862.7
223.11131	1675.0
225.12587	1918.4
227.10666	4686.6
227.1425	2752.3
229.12209	1875.0
231.10158	6764.7
233.1161	2828.2
237.1266	2858.6
237.16365	3220.4
239.14279	1753.0
241.1212	2861.6
241.15778	2596.9
243.10168	2451.0
245.11623	4696.4
245.1554	1599.5
249.10909	2903.7
251.14337	1775.4
253.15585	1312.5
255.13853	1561.4
255.17377	5383.6
257.11551	1704.2
265.15854	4940.9
267.1373	1433.2
269.15298	4200.9
271.17191	1886.7
273.14801	1588.8
273.18555	1304.4
275.14444	1506.0
275.25443	2065.6
279.1741	2407.8
283.16916	11291.1
285.14899	2519.7
287.16455	3996.9
293.15259	6257.0
297.1846	5433.4
301.17957	6898.3
303.15814	1761.9
311.16418	15085.4
311.19821	2109.2
311.27759	9565.4
319.19324	2509.2
329.13809	2459.4
329.17361	49116.2
329.20682	3065.1
329.24646	1859.1
329.25848	1646.5
329.28729	64416.3
347.18295	220464.7
347.29733	10550.4
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GFM
PEPMASS=347.184905
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -88.1256); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GFM
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GFM
SCANS=45
ADDUCT=[M+H]+
EXACTMASS=346.177604656792
FORMULA=N/A
SPLASH=splash10-0a4j-4395000000-e79b2c4e9639f7d9163a
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Orbitrap Exploris 480
IONIZATION=ESI
CHROMATOGRAPHY=LC
50.26844	2550.0
55.05422	2906.9
57.06989	11465.3
59.73972	2925.4
62.99602	2859.4
65.94727	2827.8
67.05441	10398.7
69.06985	5444.7
79.05419	3405.2
81.06996	10588.0
83.08546	4114.6
93.06973	14569.3
95.08546	13218.0
97.10138	3563.5
105.06989	6881.9
107.08563	10333.8
109.10143	4249.2
119.08482	4273.6
121.10114	16617.9
123.11728	2900.0
133.1013	3833.7
135.11702	5707.4
136.53244	2569.5
145.101	5719.5
149.13235	5625.0
191.07112	12312.9
191.14354	2937.1
191.17915	4104.0
209.06136	4622.9
209.08073	192220.8
209.1068	5626.9
329.17133	6172.5
329.28391	4454.3
347.13312	5607.0
347.17538	25192.7
347.22452	9812.5
347.29517	73479.5
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GFN
PEPMASS=347.184937
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -88.1256; sirius atomic difference: -6C, -16H; buddy atomic difference: -6C, -16H); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GFN
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GFN
SCANS=46
ADDUCT=[M+H]+
EXACTMASS=346.177636523438
FORMULA=N/A
SPLASH=splash10-052b-2912000000-e88ba6899bb38d9c10be
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
70.06605	3424.5
71.04971	7643.3
71.0862	8575.4
72.08161	2366.8
74.09711	1183.0
79.05479	23400.0
79.05928	1178.8
81.03409	25626.8
81.07047	59954.3
82.07401	1656.9
83.01331	11877.2
83.04968	10455.4
83.08607	16001.6
83.15704	1125.0
84.04516	1656.4
84.08163	2331.9
85.02925	4083.1
85.06535	11496.2
85.10188	2082.2
86.0609	5605.4
86.09718	4719.1
88.04036	1579.0
90.05584	3284.4
91.05469	25557.4
91.38017	1602.9
93.07035	62669.1
94.06603	1783.6
95.04967	22045.3
95.05521	1283.5
95.08596	80665.9
96.04491	1694.3
97.02905	1489.5
97.06528	17407.5
97.10168	12014.4
98.0609	2481.0
99.04442	13987.0
99.08096	11120.3
101.06026	2664.6
103.05467	3010.6
105.0276	1067.5
105.03428	4608.2
105.07024	47156.2
106.06621	1481.6
106.07362	2394.3
107.04944	14359.8
107.06113	4288.7
107.08591	57280.7
109.02925	1337.4
109.06507	28651.3
109.10154	44915.8
110.06034	2138.2
111.04464	6610.4
111.08078	29301.0
111.11729	4275.2
113.06022	3810.2
113.09666	3238.6
115.05476	1822.1
116.07162	2319.7
117.07011	9713.7
118.06588	2158.5
119.0497	4064.0
119.08575	34965.9
120.04427	1345.1
120.08109	8091.8
120.08878	1193.5
121.02872	15851.8
121.06498	34560.4
121.10136	43345.6
122.03188	8316.4
123.04484	5563.2
123.08067	25941.3
123.11699	22613.3
123.12488	1539.4
125.02396	5109.2
125.05991	10390.7
125.09624	56554.5
126.05555	1741.8
127.03949	1526.1
127.07576	2944.2
127.11212	3565.6
128.06271	2987.5
128.07066	1856.9
129.01627	2402.4
129.05464	2341.0
129.07036	4944.7
130.06516	10248.6
131.04916	2313.4
131.08559	16650.9
131.09341	1189.7
132.04517	1479.1
132.08104	2408.9
133.06569	4471.6
133.10127	47236.3
135.08061	20478.1
135.11687	24232.7
136.04085	1773.8
136.08521	1500.7
137.06015	5566.1
137.09605	10862.2
137.13252	7646.9
138.00098	2010.7
138.05463	7234.2
138.09177	2567.4
139.04001	2192.9
139.05925	2108.2
139.07533	22333.5
139.11179	19238.2
140.03464	1536.1
141.05504	1905.0
141.07085	1838.7
141.09166	4481.3
142.07692	1682.5
142.08699	1844.7
143.07144	2684.0
143.07365	1938.6
143.08531	13844.6
144.04462	2525.0
144.06644	1487.7
144.08133	4555.0
144.09325	1672.6
145.06488	5918.3
145.10121	22295.9
145.11174	1853.0
146.06058	2493.8
146.07233	1906.3
147.0443	7083.3
147.08049	17180.9
147.11697	18642.7
148.0761	1494.6
149.05998	6794.3
149.09612	12761.9
149.13258	15684.4
151.0757	5556.4
151.08722	5814.9
151.11182	18219.4
151.14874	3439.9
153.05515	2345.1
153.09085	6964.7
154.03415	1134.8
154.0506	1460.8
154.08656	3722.8
154.12321	2879.7
155.0713	1905.5
155.08539	3387.8
156.09306	2160.6
157.06453	1537.1
157.07605	1907.0
157.08978	1970.2
157.10107	8865.2
158.06064	4663.1
159.02998	1502.3
159.08102	8557.3
159.09154	2036.1
159.11685	21483.6
159.12891	1989.2
160.07643	4696.2
161.04868	1313.1
161.0596	6261.4
161.09608	42849.0
161.13235	16392.9
162.06407	2203.6
162.10425	2840.5
163.07555	3412.3
163.11142	11583.1
163.14844	7444.4
164.11549	1840.0
165.05539	2159.0
165.09171	4868.9
165.12791	3777.2
166.0872	2142.7
167.07037	47825.5
167.08192	2320.4
167.10648	7865.7
167.14368	5067.4
168.07803	7071.4
169.08627	20576.0
169.10005	2466.8
170.0601	2028.8
171.08023	3068.8
171.1163	7595.0
172.07549	2899.1
172.08853	1465.7
173.05978	2083.6
173.09694	5191.6
173.13217	13576.9
174.05515	2439.9
175.07567	3280.4
175.08847	2055.9
175.11107	8201.5
175.14804	6783.8
177.09158	3185.7
177.12811	5236.0
177.16437	3373.0
178.05199	1885.0
179.07054	2339.4
179.08568	1192.2
179.09074	1575.5
179.10649	12507.4
179.14301	3274.9
181.04892	1224.4
181.08615	23730.9
181.10115	2381.5
181.12083	2562.9
182.09418	7219.2
183.08124	1192.8
183.10201	3046.6
183.11641	2385.4
184.07626	2553.8
185.07094	2680.0
185.09781	3359.8
185.11781	22297.5
185.13326	6907.6
186.09225	3302.5
187.07608	2407.8
187.11111	8474.4
187.1474	7946.3
188.07019	8746.6
188.1078	4018.2
189.09094	2512.5
189.12749	6439.3
189.16458	5216.9
190.0863	3001.9
191.06955	2331.8
191.10733	9997.0
191.12431	2641.4
191.14386	4236.9
191.17891	5800.2
192.11063	2590.3
193.12236	2589.3
195.118	2017.7
197.05957	1167.7
197.08092	2522.9
198.09102	1922.9
199.11217	3297.9
199.14912	4290.5
200.14815	1637.3
201.09071	2828.4
201.12755	6001.9
201.16504	4490.7
202.05109	1345.2
202.08791	3013.7
203.07001	1541.9
203.10786	4631.7
203.14386	5164.7
203.18047	5143.4
205.12369	4656.3
205.15926	2173.9
206.08286	2908.9
207.10225	6446.9
207.11847	1509.6
207.13799	2496.7
207.17511	1449.3
208.13396	6664.3
209.11757	3548.1
209.13708	12659.3
209.15297	1547.5
210.12096	2744.2
211.14919	2944.4
213.12856	2141.5
213.16446	3573.5
215.03372	1639.7
215.14391	4176.7
215.18069	3499.1
216.06589	4825.5
216.10237	1844.5
217.10449	1440.0
217.12286	1406.2
217.15939	3095.2
219.13927	3216.1
219.17633	1725.9
219.21143	6407.4
223.13322	5206.7
223.1517	1728.6
226.14462	3535.2
227.12506	1901.9
227.1449	7802.7
227.1795	1921.7
229.15955	2491.9
231.07751	1314.9
233.11717	2331.5
233.15375	1876.7
234.07361	17477.0
234.11267	1594.4
237.16571	1955.0
241.09863	1799.2
241.15866	3774.2
241.19496	1979.3
243.13823	2645.6
245.19066	1807.0
248.09142	1531.5
253.13374	7311.7
255.17467	2571.1
255.21089	1825.0
259.14542	1935.5
259.16989	2832.1
261.14841	2934.1
261.22238	1766.8
263.16467	3115.6
265.14127	11873.1
269.15649	1415.4
269.19122	1954.6
271.24326	3415.8
273.1026	2348.4
273.15353	1397.1
273.18573	5204.6
275.00073	2119.4
276.19586	3067.9
279.23291	4879.5
281.12976	2297.7
283.10812	2460.9
283.17221	5001.3
283.20612	2198.0
287.13828	2990.8
287.16611	1563.0
289.1431	14234.8
289.25235	2555.5
293.15369	3015.3
301.1196	2337.6
301.15109	2024.1
301.18362	2853.7
301.21759	2431.7
303.12708	1544.0
303.19565	5393.7
305.12946	5465.3
311.16605	4390.9
311.2023	2799.8
311.23904	2415.7
311.27393	2852.8
315.19699	1735.7
319.10986	1769.8
319.19208	5112.4
329.09183	2282.0
329.12515	1495.1
329.1763	21657.8
329.21399	7184.2
329.24802	5797.5
329.27936	10453.7
347.10098	5974.3
347.18469	199786.7
347.22089	42728.0
347.28839	17231.3
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GFO
PEPMASS=347.185205
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -88.1253; sirius atomic difference: -6C, -16H; buddy atomic difference: -6C, -16H); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GFO
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GFO
SCANS=47
ADDUCT=[M+H]+
EXACTMASS=346.177904719107
FORMULA=N/A
SPLASH=splash10-0002-1921000000-18814dc80b0914f3709b
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
70.0657	1359.6
71.01339	1208.0
71.04978	5254.7
71.08617	3079.1
72.08147	2198.8
73.02901	1996.0
73.06538	1202.4
74.06061	1817.6
74.09711	1445.3
79.05486	24367.1
81.03416	9341.3
81.07048	46383.2
82.0657	1594.5
82.07378	1547.2
83.01333	86681.8
83.04977	20647.0
83.08616	10536.7
84.08128	10860.8
84.48786	1155.7
85.02885	4780.2
85.06544	8897.3
85.08467	3458.2
86.09686	4064.3
91.05466	34643.1
91.91927	2027.8
91.92406	1930.5
92.05821	2043.2
93.07034	44758.0
94.07363	2651.7
95.01318	2362.2
95.04955	15617.1
95.08598	57505.2
96.04485	5557.1
96.0897	1880.3
97.02863	1502.5
97.04805	1845.4
97.06528	19831.0
97.10167	7868.0
98.06055	2549.9
99.04459	4403.2
99.08077	4201.2
101.02377	2454.8
103.05478	2580.2
105.03397	1920.6
105.07023	61021.6
106.07346	4828.0
107.04932	11928.8
107.08585	62280.0
108.0449	1456.3
108.08904	1902.0
109.0287	3637.1
109.06503	24424.8
109.09401	2506.3
109.10147	44975.5
110.06061	1806.8
110.10487	2078.7
111.04426	8348.9
111.08074	9835.9
111.11691	2964.2
113.05995	3155.1
113.09642	11721.3
115.03928	1582.7
115.05434	4208.9
115.07552	1758.1
117.05439	2546.0
117.07008	10448.0
119.04925	3762.7
119.08572	79320.0
120.04449	1285.6
120.0654	1400.5
120.08094	8840.1
120.08837	1730.1
121.06487	26736.7
121.10136	60916.8
122.06039	2236.5
122.10487	1353.4
123.04427	4537.1
123.08066	31379.0
123.11687	12182.8
125.02357	7646.5
125.0599	8761.7
125.09606	23966.9
125.10506	1677.0
126.03804	1268.7
127.03909	5392.9
127.11179	1814.9
128.06198	7489.1
128.0708	19828.3
129.01596	4255.4
129.07011	11082.6
130.06508	1790.3
130.07791	1687.3
130.0864	4703.7
131.04936	2684.4
131.08546	29996.7
132.08934	1375.2
133.06514	8372.9
133.09125	2354.4
133.10124	41573.8
134.10423	9182.6
135.04414	8765.0
135.08032	22742.3
135.11684	19887.0
137.05989	10925.1
137.09595	8407.1
137.13245	11520.9
139.039	16402.0
139.07549	3446.0
139.11159	12687.8
141.05482	8958.2
141.06987	3412.2
141.09096	1494.2
142.07762	9124.7
143.03398	24004.1
143.08548	51934.0
144.0887	14684.6
145.06514	6136.5
145.10118	38231.2
146.02399	4394.2
146.05968	5204.0
146.07053	2521.8
146.10477	7429.4
147.04391	2854.0
147.05473	1833.1
147.08061	19048.5
147.11674	132961.4
149.05988	3552.3
149.09608	19941.8
149.13275	10443.9
150.05435	3190.3
150.13519	1506.5
151.03961	6367.4
151.07539	10588.4
151.11172	8756.3
152.07027	2070.6
153.05469	3116.0
153.09125	2876.2
153.12733	12804.0
154.08675	2108.0
154.12273	2852.8
155.03467	1595.8
155.07422	1068.6
155.08551	8021.5
156.08125	2054.8
156.09328	13365.9
157.06456	1216.4
157.10118	36716.9
158.10863	2814.2
159.08017	9540.7
159.11676	33312.2
160.08873	2065.3
160.1241	1454.9
161.05956	6894.2
161.09604	33434.1
161.13249	21691.0
162.0995	25589.1
163.03877	9701.1
163.07506	5019.4
163.11176	14653.1
163.14813	12036.6
164.1156	3464.1
165.02037	1199.0
165.05446	6692.5
165.06795	2544.3
165.09129	5736.7
165.12743	16228.2
166.05127	1273.6
166.08638	2175.6
166.57631	1329.9
167.03334	3545.2
167.07068	4548.1
167.08604	3832.5
167.10713	1192.1
167.14235	1911.4
169.05028	9598.0
169.10132	11178.3
170.07899	1448.8
170.10887	11127.3
171.08028	15106.3
171.11685	53674.8
172.08429	12838.0
172.12532	2261.9
173.0605	1894.0
173.0963	8526.0
173.13269	23219.8
174.05449	1557.3
174.13924	1676.7
175.07494	7141.5
175.11201	6541.0
175.14812	19834.1
176.06941	1501.5
177.05434	2356.0
177.07571	2135.3
177.09079	10463.4
177.1274	8879.1
177.16331	4217.8
178.05035	4229.9
178.07719	1237.4
178.13516	3176.6
179.05292	5327.3
179.0695	2001.4
179.086	4014.1
179.10675	4511.0
180.09264	2335.1
181.04951	20711.0
181.1011	4283.2
182.02762	1587.5
183.06516	2766.6
183.08038	2237.3
183.11639	9489.4
184.07657	1644.9
185.04446	1338.4
185.09747	6099.5
185.13245	96032.4
186.14011	7841.6
187.11151	8837.5
187.14812	20754.7
188.07074	2238.2
189.05498	3981.8
189.09094	27031.9
189.12715	18786.9
189.16356	4867.7
190.09479	32280.7
191.07031	16117.1
191.10701	3905.0
191.14299	6127.5
193.0856	2081.0
193.10167	1926.8
193.15869	19358.0
195.06552	3132.1
195.10216	3016.5
195.11716	8273.2
197.09615	3640.4
197.13315	6330.5
199.07513	3381.1
199.11165	8275.7
199.14862	6010.3
200.07933	1631.1
201.09119	2798.8
201.12691	6078.1
201.16417	8341.7
203.05333	1750.4
203.07036	3652.1
203.10735	3939.9
203.14291	33461.8
203.1792	3560.4
204.0659	2434.0
204.15135	1915.1
205.08435	1638.6
205.12227	4718.5
205.15903	3043.6
207.06569	3061.1
207.11751	2537.0
209.08066	30442.5
209.10016	2160.9
209.13321	11599.2
209.1519	2314.5
210.0907	4868.4
211.11192	2293.9
211.14819	5278.5
212.20044	1742.2
213.09149	2383.9
213.11009	1935.1
213.12801	4731.1
213.16373	2851.0
213.20355	2094.3
215.05357	2799.6
215.0881	1885.6
215.10672	3049.6
215.14322	3040.2
215.17841	3070.6
216.06277	1684.6
217.10283	2077.4
217.12282	4210.1
217.15854	2838.4
219.06529	3466.4
219.17395	6490.3
221.08133	9412.6
223.09395	2075.9
223.11336	2339.4
223.14859	3573.4
225.07423	8182.4
225.12794	4251.6
225.16313	2767.1
225.99986	1796.6
227.14305	11774.5
227.17944	2178.6
229.10458	1888.3
229.1237	1781.4
229.15842	2801.6
229.19574	3041.2
231.10095	1785.9
231.17432	1863.0
232.05998	5757.8
233.04041	1989.6
233.0636	9753.1
234.14815	1793.3
235.09602	1736.3
237.12764	10596.3
237.16331	5512.4
237.20563	1880.8
239.08939	3139.6
239.17888	2743.9
241.10269	3893.0
241.12355	3064.5
241.15759	9667.1
241.19524	2989.2
242.11626	1684.6
247.14844	2252.5
247.17007	1731.9
251.10609	2255.6
251.14423	2092.2
253.15889	1997.3
255.13716	8886.3
255.1754	2920.8
255.21375	2100.2
257.10022	2965.4
257.15341	1725.1
257.2269	4575.7
258.11011	2895.0
259.11554	5114.5
259.20624	2677.7
261.11179	2155.8
261.14697	3001.2
265.10709	3646.2
265.15808	8883.1
265.19547	1624.0
267.17416	6337.4
269.09708	5913.1
269.18869	1754.8
271.11142	2122.1
273.0947	2469.8
273.14899	8573.1
273.1853	2900.3
281.15366	1928.9
283.17163	7420.5
283.20718	6088.0
284.07248	2923.8
285.18414	9178.1
285.21881	3206.3
285.25708	2271.8
286.07443	2391.7
286.10483	5773.9
287.07535	5222.3
287.11035	16591.6
290.01208	7391.2
291.15964	2480.6
293.15482	13382.8
296.25281	1534.3
301.09451	2523.4
301.12393	6785.6
301.15576	11606.3
301.21689	2234.9
303.10861	3706.5
303.19684	9124.0
303.22842	2598.5
306.10364	1879.3
311.16476	19007.1
311.19836	2034.6
311.23648	1699.1
311.27295	4918.7
315.10483	5258.6
315.16425	1607.9
317.17416	1964.5
319.1394	9073.9
324.15506	1531.7
329.09186	3092.8
329.1738	66557.1
329.21155	14839.3
329.24658	1994.5
329.27893	7175.0
346.95111	1718.7
347.10129	19722.8
347.18176	79800.4
347.22153	27466.6
347.26147	1740.2
347.29373	5778.1
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GFP
PEPMASS=347.185344
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -88.1252; sirius atomic difference: -6C, -16H; buddy atomic difference: -6C, -16H); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GFP
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GFP
SCANS=48
ADDUCT=[M+H]+
EXACTMASS=346.178043898826
FORMULA=N/A
SPLASH=splash10-002b-0169000000-6e7ee06323cecabe742a
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
57.07069	6778.6
67.05499	6860.0
69.07067	25195.2
81.07036	25067.0
83.04958	7135.0
83.08627	25812.0
83.52071	5798.6
88.0398	41454.1
93.07021	28447.5
95.08607	74106.9
96.04468	5149.4
97.06527	8546.1
97.10172	8584.4
99.08066	18046.7
100.03941	7748.4
107.08581	15615.1
109.06519	8195.0
109.10159	36357.0
111.08068	21225.8
114.05538	6443.5
116.07056	6253.7
118.04996	36181.2
121.10125	15189.5
123.08041	15286.9
125.09621	11885.1
126.13516	5690.2
129.09096	10975.3
137.09637	6958.9
149.09633	8441.9
153.09087	5971.9
161.06058	5725.9
163.07472	12186.9
165.091	66810.0
171.08029	6040.1
177.05473	11368.7
177.09131	9106.6
179.06975	15525.4
181.08607	10829.2
185.09648	7260.0
186.78609	5639.1
189.05473	10712.0
189.09094	12172.5
191.1058	8198.1
199.11159	8077.0
201.09079	15913.7
203.06956	13071.5
203.10692	11967.0
205.08589	30573.9
207.06519	16143.0
207.10126	13667.1
209.08087	13808.4
213.05515	6596.7
213.09102	18472.9
215.10669	18563.1
216.1129	9254.0
217.08536	25430.3
217.12161	10159.3
219.06537	10403.5
219.10158	47477.8
221.0807	31608.6
223.05957	6416.0
223.11214	13183.8
225.12776	8152.9
227.10744	28673.5
229.08669	7517.3
229.12372	6716.7
230.85901	6205.5
231.06567	10967.2
231.10143	79883.4
231.13872	7233.3
232.17715	7496.4
233.08107	24486.0
233.11649	20265.6
234.23065	6280.0
235.09586	33713.9
239.10611	6712.9
241.08583	5734.4
241.12198	51432.5
242.09456	8229.7
243.10095	20705.1
243.13785	15560.8
245.07983	16809.2
245.11873	28003.9
247.09686	34726.2
250.25346	6832.6
251.10678	12146.8
251.14247	6929.8
251.257	29738.8
253.12254	11432.8
255.10164	42537.4
255.13737	14638.9
255.1754	12945.5
257.11694	13691.2
257.18936	14072.5
259.06003	17992.1
259.09619	22875.2
259.13303	29858.2
259.16888	5383.8
261.11203	25681.6
265.15823	44004.8
267.13947	5297.1
267.1734	26904.8
268.2637	17046.9
269.11832	53239.0
269.15158	48970.3
269.26682	173694.4
271.13272	10047.9
273.11163	35306.8
273.14697	11137.9
273.18442	11615.2
283.1329	30297.5
283.16913	151024.0
285.14877	40360.3
285.18484	113813.5
287.12781	60434.3
287.16391	39556.5
293.15356	19896.4
293.26636	18336.5
297.14926	12858.8
299.16327	28298.7
301.14297	35553.2
301.17957	130473.0
303.15839	14353.6
305.13788	18198.3
311.12842	20611.1
311.16345	215221.4
311.27737	267151.3
315.15845	7167.4
317.1749	117805.5
319.18793	6329.8
329.06915	7849.8
329.13757	102765.6
329.17459	488881.2
329.28781	210718.7
347.07629	9709.6
347.14774	130963.5
347.18509	781501.9
347.29834	171858.7
347.34027	10824.4
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GFQ
PEPMASS=347.185425
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -88.1251; sirius atomic difference: -6C, -16H; buddy atomic difference: -6C, -16H); potential ISF; spectral match to CCMSLIB00010120844, Oridonin CollisionEnergy:205060 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GFQ
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GFQ
SCANS=49
ADDUCT=[M+H]+
EXACTMASS=346.178124804688
FORMULA=N/A
SPLASH=splash10-000t-1973000000-68edd2447bccd8ade09c
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
79.05447	7990.8
81.03368	3036.1
81.07009	19292.8
83.04931	13647.0
83.08573	6274.0
85.02862	2023.8
85.06496	10313.0
87.04444	2625.0
91.0543	9141.8
93.06995	20017.8
95.04919	14857.4
95.08572	18906.2
97.02866	2943.9
97.06497	13768.6
99.04415	10098.2
99.08023	2036.2
101.05992	3415.2
102.05495	4292.9
105.07001	21753.7
107.04923	6331.1
107.0856	24631.9
109.06481	20586.4
109.10139	14401.4
111.04414	5911.3
111.08038	10411.3
111.11754	1631.2
113.05984	7725.0
115.03859	2709.8
115.07559	2197.0
117.07013	5153.8
119.04925	2600.4
119.08563	28599.9
120.47346	1830.0
121.06496	13139.2
121.10136	18044.7
123.04449	4308.4
123.08046	16471.2
123.11699	5490.9
124.08444	2284.7
125.05976	8135.5
125.09608	5898.2
127.07555	4576.1
129.05502	2768.0
129.07002	6841.0
129.09105	2085.1
131.08578	18123.4
133.06532	8932.1
133.10129	25032.6
133.13841	1694.2
134.02406	2069.3
135.08061	28684.9
135.11673	6789.1
137.06021	9478.0
137.09595	12049.6
139.07539	6863.2
141.07016	2945.0
141.09114	4447.4
142.07744	3026.9
143.08566	17601.1
145.06528	5848.2
145.10146	22600.0
147.08052	17147.7
147.11708	15661.8
149.0596	6184.8
149.09642	18272.7
149.13226	3225.7
150.10112	1975.9
151.03867	2187.6
151.07539	13900.2
151.11201	5976.5
153.0546	4952.0
153.09148	6760.5
155.086	12828.2
156.09302	2341.0
157.06482	1918.6
157.10156	27228.6
159.08104	15970.9
159.11694	24019.3
161.05959	5142.8
161.09637	17556.8
161.13268	8198.9
163.07562	10519.9
163.09961	1901.8
163.11195	9219.7
163.14896	2047.6
165.0556	4134.4
165.07001	3825.6
165.09126	10118.8
165.12692	2490.9
166.0947	2086.6
167.07217	3496.9
167.08597	4842.5
167.10672	3367.6
169.06432	2125.1
169.08762	3214.0
169.1013	19011.4
171.0809	6268.0
171.11705	25601.7
173.09631	17596.8
173.13242	15925.5
175.07578	9798.8
175.11232	16130.0
175.14844	5136.9
177.05479	3310.3
177.09091	9959.3
177.12766	7227.9
178.09352	2388.9
179.07072	5748.1
179.08563	4200.1
179.10707	7605.6
181.08627	3851.9
181.1015	11452.3
181.12236	2973.5
182.10899	3073.6
183.08063	4205.6
183.10207	3508.3
183.11693	22526.0
185.09579	14895.2
185.13286	16825.0
187.07555	7722.9
187.11169	15983.7
187.14848	6838.8
189.09062	11985.6
189.1272	10273.2
191.07063	4064.7
191.10649	9312.2
191.14345	2996.1
191.17938	2460.7
193.08688	3877.5
193.10214	4483.6
193.12138	4365.1
194.04597	2103.9
195.08096	2390.3
195.10124	3169.7
195.11676	15571.7
196.12413	2831.5
197.09641	10619.2
197.13257	18962.3
199.07567	3097.5
199.11153	19385.9
199.14896	10589.5
201.09166	6000.5
201.12761	15771.3
203.07048	2548.1
203.10658	12145.5
203.14377	4984.9
205.08598	6553.9
205.12294	8290.6
207.08432	1903.3
207.10097	4519.8
207.11749	5508.9
207.13748	2008.9
208.12437	3214.8
209.09636	6993.9
209.11563	3530.0
209.13287	18798.8
211.11198	11330.7
211.14859	11105.5
213.09073	12168.2
213.12746	18559.0
213.16371	8298.0
215.10728	11411.4
215.14365	11587.3
217.08684	5466.9
217.12236	10305.0
217.15941	3498.9
219.10184	3727.9
219.13889	5392.2
220.10597	2753.8
221.07964	2162.7
221.13445	4719.9
223.11372	9097.9
223.14868	20979.7
225.09196	4183.2
225.1284	11788.9
225.16418	9379.3
227.105	12088.1
227.14207	17329.8
227.17949	4791.7
229.08705	3525.4
229.123	12401.3
229.15865	4558.5
231.10179	6157.0
231.13777	10273.5
237.12955	10702.8
237.16487	11871.2
239.10724	4205.3
239.14372	7466.5
239.18033	5998.3
241.09726	8168.1
241.12265	17095.6
241.15935	18994.1
243.10239	2896.3
243.13715	10912.7
243.17537	3285.5
245.11862	7039.4
245.15477	6304.9
247.13257	4146.6
248.1718	2235.2
249.71689	1932.6
251.10645	4332.9
251.14352	11393.1
251.17963	5437.0
253.12425	4631.9
253.15752	3305.6
255.11275	54339.0
255.13876	18418.2
255.17439	11798.7
257.11633	3369.6
257.15366	11604.5
257.19052	3251.2
259.13339	6631.9
259.1687	10612.0
261.11267	2423.1
265.12579	3676.5
265.15897	13901.0
266.1499	2079.5
267.13824	6864.2
267.17462	4417.1
269.11829	11551.8
269.15411	24391.9
269.18634	3995.9
271.13446	5882.4
271.17099	3583.5
273.11313	5766.3
273.14899	10796.2
273.18539	5819.9
280.12787	3589.4
283.10745	50367.0
283.13492	12253.2
283.1698	46946.2
283.20245	3162.0
284.159	2096.4
285.14917	6588.9
285.18533	10519.2
287.129	10388.0
287.1647	22182.5
289.14325	3797.9
293.11954	3449.0
293.15369	13236.8
293.18637	3129.0
297.11569	2364.5
297.14987	3986.7
297.18381	2239.8
298.1391	3271.8
301.11679	2108.8
301.14447	14908.3
301.18045	33505.7
301.21411	4431.4
303.16013	3172.6
305.17578	2983.7
311.129	8407.6
311.16437	33566.9
311.20129	13485.9
315.13211	17824.5
315.1644	6340.5
319.15622	3284.0
319.18997	3276.5
329.10419	3288.4
329.13867	18293.5
329.17529	76828.9
329.21188	16154.5
329.28656	3102.7
330.17102	2596.0
347.14731	47122.5
347.18576	112534.3
347.22894	22456.6
347.27698	3437.6
347.29944	6002.7
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GFR
PEPMASS=347.194288
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=27.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -88.1162; sirius atomic difference: -9C, -17H, 3F, 2N, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GFR
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GFR
SCANS=50
ADDUCT=[M+H]+
EXACTMASS=346.18698756000003
FORMULA=N/A
SPLASH=splash10-03gj-0598000000-255aa5900b4ccac99005
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
75.06388	20.0
81.03084	28.0
84.04684	24.0
95.08483	34.0
106.04466	52.0
109.09095	29.0
121.09904	22.0
129.10229	13.0
133.09703	19.0
140.0809	25.0
143.11765	38.0
147.08119	33.0
149.05629	26.0
159.09453	24.0
166.08923	26.0
169.11082	35.0
171.11493	30.0
173.09329	14.0
175.10046	22.0
175.12617	19.0
175.15475	30.0
177.00243	20.0
179.97659	25.0
181.0961	31.0
184.15195	19.0
187.10623	23.0
187.14648	25.0
191.53027	26.0
197.00665	28.0
197.09872	29.0
197.13287	30.0
199.0795	22.0
199.57367	27.0
200.1273	16.0
201.12048	36.0
201.98256	30.0
202.08147	21.0
205.08229	18.0
210.05397	17.0
211.08264	32.0
213.15561	24.0
215.12729	28.0
215.1564	23.0
219.05725	28.0
219.12657	26.0
221.10992	27.0
222.10036	26.0
223.16725	21.0
225.09985	64.0
226.03946	24.0
226.11267	31.0
229.12209	53.0
230.11189	45.0
230.65086	24.0
234.10197	37.0
235.05803	23.0
242.14667	24.0
245.22452	18.0
246.12361	16.0
247.17773	29.0
247.24657	19.0
256.96576	23.0
257.19141	26.0
259.0437	31.0
260.16116	21.0
260.57196	30.0
261.10028	26.0
265.0936	16.0
265.25504	25.0
275.10272	18.0
275.12851	20.0
278.16953	12.0
283.13843	24.0
284.97101	29.0
285.17645	32.0
285.2821	60.0
288.12396	22.0
304.17267	24.0
311.26187	25.0
311.30356	85.0
312.15555	15.0
314.12207	51.0
320.06329	24.0
321.22281	21.0
325.09622	22.0
327.05087	20.0
327.16965	18.0
329.09827	23.0
329.14316	24.0
329.27802	25.0
331.14078	12.0
331.26385	23.0
332.19757	27.0
333.27631	60.0
338.21078	23.0
339.22928	25.0
345.17816	30.0
345.22577	67.0
346.06705	27.0
346.2189	34.0
347.15817	19.0
347.19989	37.0
347.233	21.0
347.28903	12.0
347.7428	17.0
347.78378	34.0
348.09473	43.0
349.16046	38.0
349.20044	20.0
349.26581	38.0
349.60443	37.0
350.1188	26.0
350.1814	32.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GFS
PEPMASS=347.194687
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -88.1158; sirius atomic difference: -12C, -16H, 4N, 1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GFS
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GFS
SCANS=51
ADDUCT=[M+H]+
EXACTMASS=346.1873873681695
FORMULA=N/A
SPLASH=splash10-006t-0925000000-8490cd11b48b37cd8330
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
120.07294	2474.6
120.08099	38161.8
121.08417	2769.1
130.04996	31153.4
131.07141	2465.3
134.99313	2967.6
141.1028	4758.3
148.06055	50767.6
148.07216	3268.1
156.01147	2823.8
157.13361	5382.5
163.9657	2581.2
173.96123	10212.5
185.12779	2386.2
187.14449	5438.0
191.11862	3203.9
197.12843	14141.5
215.13881	6928.7
219.11264	5338.9
221.12833	6568.9
221.98071	3705.1
249.12282	14114.3
255.20477	2108.2
264.9064	2207.1
299.17392	2749.0
304.12808	3192.6
320.10397	3079.8
320.16068	9685.1
328.28387	10037.6
329.28827	12275.7
344.19742	31064.8
344.23596	3695.9
345.19974	4128.9
346.29468	8838.5
347.14526	4603.0
347.19016	2573.5
347.2984	16914.6
353.23581	2220.4
362.20743	4226.8
405.24905	5907.3
433.24295	4828.3
457.64871	2284.9
533.79053	2254.1
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GFT
PEPMASS=347.195034
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=27.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -88.1155; sirius atomic difference: -7C, -16H, 2N, -1O; buddy atomic difference: -7C, -16H, 2N, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GFT
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GFT
SCANS=52
ADDUCT=[M+H]+
EXACTMASS=346.18773353
FORMULA=N/A
SPLASH=splash10-01b9-0943000000-2814898d91f57500b654
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
84.04577	92.0
85.03129	34.0
86.05817	23.0
86.08154	25.0
86.09428	40.0
87.0998	57.0
97.94595	40.0
101.27639	19.0
102.05756	24.0
102.11316	30.0
104.05085	21.0
106.05066	49.0
110.05888	32.0
110.07378	26.0
111.05155	25.0
115.08895	25.0
116.06177	17.0
116.06899	24.0
117.05659	33.0
119.7691	25.0
119.92973	20.0
120.01131	27.0
120.08277	749.0
120.43417	16.0
120.55712	30.0
121.08557	20.0
125.06783	35.0
129.10123	113.0
130.08458	24.0
131.05142	37.0
132.10628	101.0
133.062	23.0
135.11414	28.0
136.0795	16.0
136.14565	35.0
138.02315	29.0
138.09511	50.0
140.07127	25.0
140.45312	15.0
141.10931	46.0
143.99275	38.0
147.07594	83.0
148.09903	26.0
149.06006	28.0
152.10933	19.0
155.12053	23.0
159.11331	24.0
166.08955	970.0
166.3644	11.0
167.08865	138.0
167.226	13.0
170.07028	18.0
171.11401	14.0
173.07751	29.0
173.12985	43.0
178.08984	11.0
180.09264	96.0
181.05743	23.0
182.08025	43.0
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184.07457	27.0
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186.0519	18.0
187.11069	22.0
187.14586	42.0
188.10391	20.0
191.04112	27.0
195.08037	21.0
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198.12363	11.0
199.06911	28.0
199.1114	55.0
200.13853	32.0
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201.98285	14.0
202.09465	21.0
203.10672	17.0
203.12619	34.0
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205.99628	21.0
212.14296	15.0
213.09401	45.0
213.12245	13.0
215.11768	48.0
215.14212	112.0
216.14389	23.0
217.07642	32.0
218.08131	26.0
219.02808	26.0
219.13904	58.0
221.09146	18.0
225.13087	60.0
228.10231	11.0
228.13641	46.0
229.03935	32.0
229.12059	126.0
230.11917	38.0
230.15309	19.0
231.0988	73.0
232.14362	20.0
234.10963	22.0
234.15088	21.0
235.09056	19.0
235.11469	26.0
239.24461	19.0
240.08455	22.0
240.91982	47.0
242.04845	16.0
242.15662	24.0
243.13205	60.0
247.13797	38.0
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250.15388	29.0
255.14752	33.0
259.53705	35.0
260.12552	19.0
263.10376	16.0
267.17911	29.0
268.17084	18.0
272.1095	20.0
272.16202	19.0
272.23688	32.0
277.11572	26.0
278.15393	25.0
281.15158	24.0
287.05075	16.0
288.14886	22.0
294.07919	22.0
297.15674	28.0
298.96548	18.0
300.08267	24.0
300.57675	26.0
309.03003	18.0
310.13962	22.0
311.31226	30.0
312.1546	15.0
313.14584	25.0
327.16641	15.0
329.15057	37.0
329.18115	97.0
329.28784	33.0
330.17856	23.0
331.15689	49.0
334.16928	20.0
340.47372	33.0
340.64258	41.0
345.1134	20.0
345.14389	22.0
345.22925	173.0
346.10052	19.0
346.19092	71.0
346.22159	51.0
346.25427	25.0
346.66876	24.0
346.70435	32.0
347.1442	18.0
347.19534	190.0
347.29565	20.0
347.68097	30.0
348.17947	170.0
348.25073	26.0
348.69586	23.0
349.1348	18.0
349.17734	47.0
349.20465	48.0
350.12985	62.0
350.18176	18.0
350.32785	16.0
352.29523	12.0
365.22287	15.0
383.12866	15.0
388.18784	18.0
434.1626	29.0
440.24158	13.0
461.25769	35.0
463.18723	16.0
471.21405	15.0
497.11798	17.0
571.28522	14.0
586.67877	13.0
602.31165	11.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GFU
PEPMASS=347.206752
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -88.1037; sirius atomic difference: -9C, -12H, 2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GFU
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GFU
SCANS=53
ADDUCT=[M+H]+
EXACTMASS=346.19945163755403
FORMULA=N/A
SPLASH=splash10-0hl1-5900000000-6c40b9a6c2310b0e53c2
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
79.05441	4429.7
81.07015	7754.2
81.42899	1587.1
83.04931	41876.3
83.08569	71499.4
83.08963	1001.2
85.06545	1576.8
87.04419	42686.7
91.05411	2705.9
93.07001	10054.8
95.08554	5529.0
97.06479	43515.6
97.07102	2766.0
97.10123	19986.7
101.05972	74668.8
101.65297	1405.1
105.05457	11864.9
105.06979	2427.7
107.08546	9415.3
109.10136	3407.9
109.45129	1635.0
111.08043	74538.2
115.06703	2054.8
115.07536	90897.6
119.07012	3931.4
119.0849	2227.8
121.10143	9138.8
121.35522	1643.0
125.09605	49142.8
127.11174	2864.1
129.09097	77665.9
133.08609	3632.1
135.11696	5915.4
143.10652	22032.3
147.10262	2204.8
149.13277	1794.8
183.10159	3004.0
191.17955	2910.0
197.11751	2002.8
201.1134	2422.4
219.12169	1625.8
237.10934	1778.7
243.15971	2622.7
276.40256	1635.7
329.28391	2818.1
347.18085	4318.3
347.22174	3606.1
347.29337	24239.3
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GFV
PEPMASS=347.209412
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=76.6667
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -88.1011); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GFV
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GFV
SCANS=54
ADDUCT=[M+H]+
EXACTMASS=346.202111621094
FORMULA=N/A
SPLASH=splash10-004i-5389000000-49f32d3f37e5db70f561
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Orbitrap Exploris 240
IONIZATION=ESI
CHROMATOGRAPHY=LC
77.03657	2869.6
77.03738	5619.0
77.03819	7396.7
77.039	6944.3
77.03982	4559.9
77.04063	1866.0
79.05227	2583.2
79.05311	4650.2
79.05396	5464.5
79.05479	4375.4
79.05564	2203.5
82.0509	2517.6
82.05179	4515.2
82.05268	5536.1
82.05357	4946.8
82.05447	3207.6
83.0575	3729.9
83.05841	14333.0
83.05932	25164.4
83.06023	32947.6
83.06113	25916.6
83.06204	15269.9
83.06295	5563.7
83.06386	1644.8
84.5305	2691.7
84.53143	3914.5
84.53236	4658.3
84.5333	4380.4
84.53423	3015.2
91.05172	2091.6
91.05276	5569.0
91.05381	8893.6
91.05485	9594.0
91.05589	7097.5
91.05694	3415.0
95.05697	1822.4
95.05808	4605.0
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95.06031	14145.2
95.06142	11463.5
95.06253	5236.7
95.06364	2110.1
96.06649	2090.7
96.06763	4075.4
96.06876	4953.6
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96.07101	1991.7
110.06783	1939.7
110.06922	4042.3
110.0706	5434.9
110.07199	5040.2
110.07338	3074.7
111.05193	1638.5
111.05333	4782.1
111.05473	8400.9
111.05614	10149.8
111.05755	8814.4
111.05895	5487.8
111.06036	2349.3
112.00941	1992.8
112.01083	3945.9
112.01225	5237.9
112.01368	5030.3
112.0151	3436.6
115.05066	1947.3
115.05214	4145.4
115.05362	5672.5
115.05511	5513.8
115.05659	3707.6
121.13013	2009.7
121.13174	4098.8
121.13334	5660.7
121.13494	5670.7
121.13654	4051.3
121.13814	1773.3
130.06221	3040.2
130.064	5565.9
130.06577	6464.4
130.06755	5196.7
130.06934	2852.9
143.07104	3675.7
143.0731	5684.7
143.07516	5994.3
143.07721	4405.7
143.07927	2071.8
144.07497	2203.1
144.07704	5015.5
144.07912	10029.6
144.08119	12984.0
144.08328	7493.2
144.08536	4287.6
144.08743	1624.8
214.05637	2521.5
214.06012	4685.1
214.06389	5943.4
214.06764	5442.5
214.07141	3518.3
226.93202	993.1
226.93613	2969.6
226.94023	4505.9
226.94434	7774.0
226.94844	14650.1
226.95255	35219.0
226.95665	61329.9
226.96075	84432.7
226.96486	71056.6
226.96896	40840.3
226.97307	11582.2
270.20621	4869.0
270.21155	13331.1
270.21686	22451.1
270.2222	25801.8
270.22754	18414.8
270.23288	10125.1
270.23822	3106.3
270.24353	1514.9
287.23392	2266.0
287.23978	5676.3
287.24561	8443.7
287.25146	8421.0
287.25729	5662.9
287.26315	2286.6
329.23068	698.2
329.23785	5951.8
329.24503	18890.3
329.2522	32807.7
329.25937	42674.3
329.26654	33595.4
329.27371	20001.6
329.28088	7145.4
329.28806	1906.5
347.12054	1568.4
347.1283	10386.7
347.13608	26919.7
347.14383	44877.9
347.15161	50007.9
347.15936	34413.8
347.16714	18589.5
347.1749	7304.0
347.18268	4948.6
347.19254	8675.9
347.20032	9371.5
347.20807	9976.4
347.21585	10134.8
347.2236	9369.6
347.23138	3161.1
347.2547	5247.8
347.26245	11962.0
347.27023	18251.6
347.27802	15861.0
347.28577	9443.2
347.29355	3040.7
347.30133	907.5
375.11237	3229.2
375.12109	5071.2
375.12982	5723.8
375.13855	4912.2
375.14728	3154.6
468.24289	3721.4
468.25504	5499.3
468.26721	5990.9
468.27939	4823.3
468.29153	2679.1
564.01501	3365.4
564.03113	4713.9
564.04718	4995.0
564.06329	4318.1
564.07941	3071.7
617.12939	3365.6
617.14777	4838.6
617.1662	5173.0
617.18457	4197.8
617.203	2497.4
643.98663	3749.4
644.00629	5356.1
644.02594	5581.5
644.04553	4341.7
644.06519	2362.6
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GFW
PEPMASS=347.209564
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=76.6667
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -88.1009; sirius atomic difference: -14C, -16H, 8N, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GFW
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GFW
SCANS=55
ADDUCT=[M+H]+
EXACTMASS=346.202264208984
FORMULA=N/A
SPLASH=splash10-000t-6659000000-f1c9f41ac997c860b306
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Orbitrap Exploris 240
IONIZATION=ESI
CHROMATOGRAPHY=LC
79.05311	2794.5
79.05396	4614.3
79.05479	5229.0
79.05564	4226.7
79.05649	2296.3
81.06831	2242.0
81.06918	4404.5
81.07006	5237.3
81.07093	4101.8
81.07181	1983.4
83.05749	3061.9
83.0584	13817.5
83.0593	25088.7
83.06021	33294.3
83.06112	25779.5
83.06203	14940.8
83.06294	5184.3
83.06385	1996.6
93.05489	3461.0
93.05597	7275.5
93.05704	10227.2
93.05813	10301.3
93.0592	7487.2
93.06028	3787.6
95.05808	5267.6
95.0592	12428.3
95.06031	19742.4
95.06142	18655.4
95.06253	11947.5
95.06364	3313.7
95.06476	832.4
106.0624	2579.1
106.06371	4904.0
106.06503	6445.9
106.06634	6118.5
106.06765	4095.2
106.06896	1714.1
110.06922	3196.7
110.0706	5838.9
110.07199	6725.8
110.07338	5193.0
110.07477	2505.3
111.05052	997.3
111.05193	3188.2
111.05333	9038.5
111.05473	14843.5
111.05614	16131.3
111.05755	10621.9
111.05895	5177.5
111.06036	1820.4
114.99437	3234.5
114.99585	4783.8
114.99733	5380.5
114.99882	4530.3
115.0003	2652.2
115.05066	2713.3
115.05214	6106.1
115.05362	8787.0
115.05511	8705.8
115.05659	5917.8
115.05807	2471.6
130.064	2669.1
130.06577	4646.8
130.06755	5574.2
130.06934	4875.9
130.07112	2984.8
134.6788	3018.7
134.68068	4773.5
134.68256	5339.8
134.68443	4294.8
134.68631	2292.8
144.07497	1246.4
144.07704	3995.5
144.07912	7281.4
144.08119	8895.0
144.08328	7670.1
144.08536	4600.6
144.08743	1724.9
155.78452	1805.1
155.78685	3938.3
155.78918	5368.4
155.79152	5015.1
155.79385	3175.6
195.11469	2369.9
195.11795	4684.3
195.12123	5867.3
195.1245	5108.3
195.12778	3050.6
222.66739	2731.0
222.67137	4578.4
222.67537	5267.1
222.67935	4298.6
222.68335	2350.5
226.93695	5132.6
226.94106	12763.9
226.94516	9812.9
226.94926	78.1
226.9657	12576.3
226.9698	25601.8
226.97391	28981.4
226.97801	21090.4
226.98212	4565.4
226.98622	815.3
248.1058	2659.0
248.1105	5126.8
248.11519	6844.1
248.11989	6776.9
248.12457	5048.1
248.12927	2748.9
288.21259	1115.8
288.21848	3263.9
288.22433	6421.8
288.23022	12922.7
288.23608	12462.5
288.24197	5980.8
288.24783	2831.1
288.25372	795.9
304.11758	2273.8
304.12396	4440.2
304.13034	5727.8
304.13669	5172.2
304.14307	3122.5
310.4624	3227.1
310.46896	4943.0
310.47556	5406.1
310.48212	4245.2
310.48868	2222.2
329.23822	2633.0
329.24539	5528.5
329.25256	11670.2
329.25977	13124.6
329.26694	7036.0
329.27411	3755.4
329.28128	1305.4
347.12012	690.9
347.1279	8639.5
347.13565	24257.6
347.14343	41015.0
347.15118	46642.9
347.15897	32229.2
347.16672	17242.3
347.1745	6226.2
347.18225	3593.8
347.19254	5641.3
347.20032	6844.7
347.20807	6504.5
347.21585	6285.1
347.2236	5954.8
347.23138	4627.6
347.24692	1257.2
347.2547	7845.0
347.26245	15163.8
347.27023	21126.3
347.27802	16883.2
347.28577	9621.2
347.29355	3283.8
347.30133	1093.7
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GFX
PEPMASS=347.209503
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=76.6667
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -88.101); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GFX
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GFX
SCANS=56
ADDUCT=[M+H]+
EXACTMASS=346.202203173828
FORMULA=N/A
SPLASH=splash10-0002-3219000000-3d90389ce92bdad71be0
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Orbitrap Exploris 240
IONIZATION=ESI
CHROMATOGRAPHY=LC
79.05227	1955.5
79.05311	4222.1
79.05396	5930.4
79.05479	5838.2
79.05564	3999.7
79.05649	1713.6
83.05746	2958.4
83.05836	14949.8
83.05927	28148.8
83.06018	39180.9
83.06109	32211.7
83.062	19204.8
83.06291	7547.0
83.06382	2457.3
95.05697	466.7
95.05808	5292.1
95.0592	11150.3
95.06031	16752.5
95.06142	14754.0
95.06253	8791.9
95.06364	3178.1
95.06476	1107.3
110.66929	3306.3
110.67069	5034.6
110.67209	5324.9
110.67348	4026.5
110.67488	2017.6
111.05052	1344.8
111.05193	3426.8
111.05333	7997.8
111.05473	13531.1
111.05614	14703.1
111.05755	9730.5
111.05895	3962.8
111.06036	1449.6
115.05214	3286.5
115.05363	5415.0
115.05511	5748.9
115.05659	3958.1
115.05807	1439.8
144.07497	1677.1
144.07704	4931.1
144.07912	9100.1
144.08119	11066.0
144.08328	9306.7
144.08536	5338.8
144.08743	1946.6
172.07269	2541.1
172.07541	4252.3
172.07811	5163.1
172.08083	4796.7
172.08354	3311.0
226.93695	1708.9
226.94106	6073.3
226.94516	11186.9
226.94926	4831.9
226.9698	4594.2
226.97391	14093.2
226.97801	17343.9
226.98212	5910.5
226.98622	1191.4
234.63118	3665.8
234.6355	5273.0
234.63982	5553.3
234.64413	4245.9
234.64844	2119.1
300.33237	2703.6
300.33862	4703.0
300.34488	5721.2
300.35114	5190.8
300.35736	3571.8
305.24792	2207.5
305.2543	4509.8
305.26071	5563.0
305.26712	4525.4
305.27353	2295.3
320.12106	2154.0
320.12796	5254.2
320.13483	8026.8
320.14169	8402.5
320.14859	6005.2
320.15546	2673.7
329.23822	1227.5
329.24539	4144.1
329.25256	8117.4
329.25977	10563.0
329.26694	9616.5
329.27411	6007.9
329.28128	2302.4
347.12152	3452.8
347.12927	20209.8
347.13705	48611.9
347.14481	79498.5
347.15259	86939.7
347.16034	59567.3
347.16812	31952.6
347.17587	11141.6
347.18365	5737.5
347.19254	6776.9
347.20032	9441.2
347.20807	8218.1
347.21585	6078.6
347.2236	4368.1
347.23138	2890.1
347.24692	224.5
347.2547	4401.6
347.26245	9373.8
347.27023	13069.3
347.27802	7559.9
347.28577	4504.9
347.29355	1910.9
545.07635	1770.8
545.09167	4089.9
545.10693	5984.7
545.12219	6181.3
545.13751	4553.7
545.15277	2228.5
659.73279	3056.4
659.75311	4497.8
659.7735	4973.4
659.79382	4275.0
659.81415	2726.5
708.78192	2053.7
708.80463	4350.2
708.82727	6087.4
708.84991	6149.2
708.87256	4616.9
708.89526	2550.7
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GFY
PEPMASS=347.209791
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=76.6667
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -88.1007); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GFY
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GFY
SCANS=57
ADDUCT=[M+H]+
EXACTMASS=346.20249076275303
FORMULA=N/A
SPLASH=splash10-000t-6349000000-c754b7d13ccf655b232f
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Orbitrap Exploris 240
IONIZATION=ESI
CHROMATOGRAPHY=LC
81.47652	2705.5
81.4774	4782.2
81.47829	5407.9
81.47916	4155.1
81.48005	2031.1
83.05751	3420.2
83.05842	15123.4
83.05933	28014.1
83.06024	38548.2
83.06115	31463.9
83.06206	18602.8
83.06297	7006.1
83.06387	1882.8
88.04744	3286.0
88.04843	4585.7
88.04942	4838.4
88.05042	3982.0
88.05141	2484.7
91.05172	1226.2
91.05276	4126.5
91.05381	7179.2
91.05485	8219.5
91.05589	6436.8
91.05694	3275.9
93.05381	1459.9
93.05489	3974.7
93.05597	7228.9
93.05704	13802.0
93.05813	11670.0
93.0592	5388.4
93.06028	2272.4
95.04695	1461.7
95.04807	3853.3
95.04918	5785.6
95.05029	5847.6
95.05141	4250.2
95.05251	2563.4
95.05697	512.4
95.05808	5442.5
95.0592	12029.6
95.0603	18355.8
95.06142	16046.5
95.06253	9405.8
95.06364	3245.3
95.06476	1662.3
101.76688	2160.5
101.76811	4411.8
101.76934	5656.9
101.77058	4979.9
101.77181	2943.2
106.0624	3922.9
106.06371	8054.8
106.06503	10863.7
106.06634	10093.1
106.06765	6331.3
106.06896	2415.3
110.06783	2636.8
110.06922	6204.4
110.0706	9520.1
110.07199	10214.2
110.07338	7846.2
110.07477	4181.1
110.07615	1299.7
111.05052	816.2
111.05193	2691.2
111.05333	6006.0
111.05473	11972.9
111.05614	12792.6
111.05755	6243.6
111.05895	2833.7
111.06036	696.6
115.05214	2822.5
115.05362	4676.2
115.05511	5359.3
115.05659	4306.3
115.05807	2197.1
144.07704	2489.6
144.07912	4780.1
144.08119	6062.1
144.08328	5416.6
144.08536	3311.8
226.93695	22.5
226.94106	4352.4
226.94516	19264.5
226.94926	21340.0
226.95337	11840.6
226.95749	1172.9
226.97391	423.5
226.97801	10451.9
226.98212	11482.8
226.98622	4807.8
226.99033	834.2
261.76559	3385.6
261.77066	4959.9
261.77576	5236.2
261.78085	4028.3
261.78592	2104.6
270.20255	1138.5
270.20789	2917.6
270.2132	7670.3
270.21854	13452.3
270.22388	16568.8
270.22922	12365.6
270.23456	5147.7
270.23987	2211.9
272.12201	1876.0
272.12738	4053.5
272.13278	5288.7
272.13818	4661.4
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288.21259	1568.9
288.21848	3655.7
288.22433	6814.8
288.23022	11708.9
288.23608	8154.7
288.24197	5104.4
288.24783	1915.7
301.24692	2095.3
301.25317	4406.1
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301.26575	6226.1
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305.24792	3745.2
305.2543	6143.3
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329.25256	14557.6
329.25977	19971.5
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338.18225	3837.0
338.1897	5552.7
338.19717	5895.2
338.20465	4660.2
338.21213	2578.5
347.12155	846.3
347.12933	6632.9
347.13708	19632.9
347.14487	33602.3
347.15262	39220.4
347.1604	27342.7
347.16815	14910.4
347.17593	5535.1
347.18369	3797.1
347.19254	5672.7
347.20032	9746.1
347.20807	13338.9
347.21585	12060.8
347.2236	7349.2
347.23138	2479.5
347.23608	994.8
347.24387	4555.6
347.25162	16732.9
347.2594	29405.4
347.26718	37943.5
347.27493	28141.0
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347.2905	4514.2
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493.43954	3334.3
493.4527	5082.4
493.46588	5523.7
493.47903	4301.1
493.49219	2213.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GFZ
PEPMASS=347.216797
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -88.0937; sirius atomic difference: -5C, -12H, -1O; buddy atomic difference: -10C, -12H, 2N, 1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GFZ
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GFZ
SCANS=58
ADDUCT=[M+H]+
EXACTMASS=346.209496875
FORMULA=N/A
SPLASH=splash10-0002-7809000000-ddb808fc9daa9727f4a7
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
57.07032	1811.4
58.50745	1022.1
67.0545	2921.4
68.67145	900.4
69.0701	4104.3
71.08566	1302.1
74.49774	904.3
79.05424	1451.6
81.06992	5424.4
83.08551	1979.0
85.10136	868.4
87.04432	1057.3
93.06988	3303.1
95.08546	8584.7
97.1011	2142.6
103.0387	1145.4
103.07518	1143.1
105.06992	1021.1
107.08546	3516.5
109.10111	4387.3
110.23197	1068.6
119.08554	1109.8
121.10098	3327.3
123.08033	1559.7
123.11678	3180.2
133.10114	1279.1
135.11659	2892.0
137.13196	1670.7
141.83463	1028.6
149.13248	2367.4
151.11134	2078.1
153.12782	1021.2
161.13203	1685.4
163.14815	2416.8
165.12799	1208.0
179.75282	939.9
213.25867	1082.7
223.16693	1294.2
319.29895	3261.2
329.28424	2144.0
347.21783	17435.8
347.25519	5349.9
347.29416	12766.9
347.33398	2022.7
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GG0
PEPMASS=347.218588
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -88.0919; sirius atomic difference: -10C, -12H, 2N, 1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GG0
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GG0
SCANS=59
ADDUCT=[M+H]+
EXACTMASS=346.211288413177
FORMULA=N/A
SPLASH=splash10-000i-5945000000-1e0bf0d1e1cca7af46e2
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
56.10142	829.3
56.71713	903.1
58.06557	1432.7
59.24682	882.9
60.0448	1192.6
63.85709	800.8
65.51611	1107.3
69.07023	4431.7
70.06535	17338.5
72.081	12108.2
73.08442	1066.0
74.06026	12707.8
79.71091	1045.1
81.07002	1953.5
84.0445	6184.3
84.08068	7567.1
86.06011	4797.5
86.09644	47688.9
87.04398	4254.0
87.09972	2457.4
91.17016	910.0
93.06954	1955.1
95.08547	2412.3
97.06485	1024.8
101.07092	12618.9
104.07048	21600.3
107.08521	1178.2
109.10121	3709.5
110.05957	1264.0
110.07122	11522.8
116.07043	6668.2
120.08041	6303.0
121.10088	2140.8
126.091	1143.4
126.1267	1291.1
129.10205	4304.4
132.10165	1591.2
133.10146	1044.3
137.05965	1198.0
140.06961	1017.6
142.12253	6569.8
143.11765	4514.4
144.07967	1360.4
149.13242	1227.0
155.08517	926.6
155.10555	1093.2
156.07666	24537.2
158.11729	1197.9
162.11278	1505.6
164.07045	1270.3
165.09114	1517.6
169.13322	1247.9
172.06024	1174.1
185.16483	1047.0
186.16753	1464.7
187.14378	73090.3
188.14705	6437.7
199.18039	2236.9
203.99344	1025.7
204.06334	4608.8
205.06563	960.5
214.16304	1091.0
215.13875	12091.8
215.16414	981.0
216.14076	1162.4
223.07518	1150.6
227.17487	1139.4
233.14934	2048.8
235.11827	24338.2
236.12218	1100.5
237.08942	1879.3
249.10892	6743.3
253.12892	34305.3
254.13176	1401.0
265.0838	8544.0
266.08856	1791.5
276.17917	1723.1
311.09039	26249.1
312.09363	4399.9
315.10751	2318.0
329.12402	2121.3
329.28265	1513.1
330.12601	1429.2
346.14478	7198.1
346.19119	30806.3
346.25699	9020.2
347.15485	10487.3
347.19565	8600.6
347.25757	1735.8
347.29327	1768.0
348.2373	9551.9
366.21783	1177.5
479.29764	1751.0
517.24731	1117.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GG1
PEPMASS=347.2192
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -88.0913; sirius atomic difference: -5C, -12H, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GG1
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GG1
SCANS=60
ADDUCT=[M+H]+
EXACTMASS=346.2119
FORMULA=N/A
SPLASH=splash10-0002-7908000000-2cae5e73526e9bb746bf
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
52.64501	902.8
53.25821	884.6
55.84958	877.1
55.86621	931.8
55.99247	734.9
57.07022	1529.5
57.14453	970.2
62.43494	906.4
63.43118	776.1
67.05455	4532.5
68.22958	952.7
69.07024	3091.2
71.08582	1036.0
79.05434	1348.6
81.06999	7397.1
83.08582	1741.2
83.11795	937.5
91.05418	1672.3
93.06985	5796.5
95.0855	7967.1
97.1012	1470.4
103.77206	926.0
105.07005	1782.5
107.08542	6515.0
109.10128	4558.3
119.0853	1322.2
121.10107	9316.0
123.11707	2779.5
133.10127	1816.7
135.08037	1993.0
135.11681	6327.0
145.10081	1189.1
147.11642	1916.4
149.13307	2883.7
159.1171	1930.8
161.13304	1641.3
163.14844	1459.2
175.1478	1518.1
177.12717	2571.5
197.23514	1009.7
232.65211	1051.3
261.48297	1071.6
319.16959	1331.5
329.28253	2693.4
329.31906	1015.5
347.16516	2915.6
347.21933	23262.3
347.25778	5622.3
347.29257	10753.5
347.33289	1685.0
350.51474	1029.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GG2
PEPMASS=347.219482
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -88.091); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GG2
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GG2
SCANS=61
ADDUCT=[M+H]+
EXACTMASS=346.212182421875
FORMULA=N/A
SPLASH=splash10-002e-3109000000-5ff7977c0414fe1afd66
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
68.45853	897.6
74.06042	3236.6
92.07055	8690.3
93.07358	1339.3
109.64746	997.4
111.20719	881.0
166.02232	1070.6
188.91327	1145.1
234.59145	1035.4
251.30505	1025.2
311.27649	2827.4
329.28839	11330.4
347.22006	15808.1
347.25909	1467.5
347.29932	1432.6
366.57147	1266.7
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GG3
PEPMASS=347.220276
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -88.0902; sirius atomic difference: -5C, -12H, -1O; buddy atomic difference: -5C, -12H, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GG3
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GG3
SCANS=62
ADDUCT=[M+H]+
EXACTMASS=346.21297587890604
FORMULA=N/A
SPLASH=splash10-0002-0559000000-e3ae648d6fb128cbd349
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
50.70069	289.6
57.19711	389.3
57.51321	284.4
58.21469	322.3
60.92551	326.8
69.07008	632.7
71.04912	336.3
79.71284	337.1
80.44211	361.3
81.06973	1249.5
83.08538	744.8
85.06426	616.7
89.05988	329.5
93.0695	1177.7
95.08508	2582.9
97.06404	467.4
97.1011	951.4
99.68526	318.5
105.06963	764.0
107.08499	4199.3
108.94865	304.8
109.06467	903.7
109.10069	2398.8
111.0436	609.9
111.08012	768.6
119.08477	1492.1
121.06424	667.5
121.10081	2106.9
121.96711	361.1
123.04438	317.5
123.07964	2142.5
123.11674	1434.5
125.09572	3626.7
131.08487	884.3
133.10103	1527.0
135.07965	649.5
135.11629	1823.7
137.05946	601.7
137.09579	1150.1
137.13216	953.0
139.07524	547.6
139.11102	847.1
143.08545	633.6
145.10083	1224.2
147.08012	1128.5
147.11668	1545.7
149.09564	2286.9
149.13203	915.5
151.11131	961.2
153.09009	671.7
157.10019	737.2
158.34555	340.7
159.08066	328.3
159.11612	1333.0
161.09541	937.2
161.13206	1216.4
163.0744	692.6
163.11113	1386.7
163.14786	648.5
165.09055	1167.3
165.12674	607.7
166.09406	500.9
167.10626	737.0
171.11659	744.7
173.09613	760.0
173.1319	1015.0
175.11092	604.3
175.14801	709.1
177.0903	776.7
177.12589	1344.8
177.16298	519.7
178.09839	370.1
179.06958	402.7
179.10576	665.0
181.12206	952.6
185.09613	417.7
185.1315	583.3
187.11107	427.3
187.14795	760.4
189.08885	581.8
189.12663	358.1
189.16379	659.6
191.10603	793.2
191.14232	1020.5
193.08553	359.2
193.12141	5257.8
197.09616	385.5
197.83307	338.4
199.0753	683.1
199.1115	922.9
199.14745	729.2
201.16302	369.5
203.10492	511.1
203.14314	959.5
203.17896	519.1
205.12196	1813.7
205.15962	622.4
206.48604	701.8
207.10062	598.8
207.13695	1766.3
213.12657	388.9
213.16344	793.1
215.10698	345.3
215.14262	965.3
217.08484	347.6
217.12151	3135.1
217.15828	582.5
219.10291	409.8
219.13763	804.3
219.17459	575.2
221.11627	983.3
221.15259	337.0
221.19058	335.6
225.09035	378.6
227.14287	345.7
227.17891	591.7
229.12335	358.4
229.15883	394.5
231.13753	3493.5
231.17386	755.8
233.15283	995.6
241.12114	814.1
241.19395	534.6
243.17404	784.2
245.15239	2033.1
245.18922	404.1
247.13173	549.5
247.16835	4787.8
248.37947	331.8
249.14641	1948.2
249.18454	358.5
255.17386	1179.1
259.13196	510.0
259.16785	1538.4
261.14844	958.0
261.18384	815.4
269.15244	1376.0
269.18979	1248.5
270.15576	419.3
271.16837	10619.5
271.20609	402.5
271.23779	413.0
273.14749	924.4
273.1839	806.8
279.99445	700.7
283.16818	1261.5
283.20331	516.9
283.24167	533.1
285.1843	1792.4
287.16434	932.5
287.19974	10535.5
289.1785	1907.9
297.18494	423.6
301.17969	547.7
301.21555	1659.1
301.25061	1060.6
303.19931	389.0
303.99426	628.6
305.11273	345.2
311.19983	9119.8
311.23386	740.5
315.09888	657.1
315.1557	659.9
315.19312	706.9
319.13287	664.1
328.86227	346.5
329.17599	653.1
329.20975	13177.6
329.2464	3108.2
329.28308	1066.1
331.98901	990.8
332.13937	409.8
338.61716	425.6
346.00284	886.5
346.07309	1599.9
346.34534	975.0
347.07233	8724.8
347.13815	2553.6
347.17142	1210.7
347.2186	20945.4
347.25638	11883.3
347.29291	1807.6
347.34351	698.7
348.00223	1959.4
348.09229	27106.3
349.00446	4850.8
349.99969	574.3
351.07651	368.9
351.99371	1581.0
355.98962	1323.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GG4
PEPMASS=347.221452
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -88.089; sirius atomic difference: -5C, -12H, -1O; buddy atomic difference: -5C, -12H, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GG4
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GG4
SCANS=63
ADDUCT=[M+H]+
EXACTMASS=346.21415153038004
FORMULA=N/A
SPLASH=splash10-054n-2921000000-793218050ec902732e7b
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
53.00275	1157.2
55.01812	7240.6
55.05451	7909.4
56.04992	3462.9
57.03385	6151.6
57.07022	9624.3
58.06555	1005.0
60.04469	40112.3
60.47342	740.5
61.04821	1252.8
65.03912	1195.1
67.05434	23278.7
69.03358	36872.2
69.03712	1241.4
69.06999	106227.1
70.0735	3305.3
70.86214	1358.6
71.0493	3943.9
71.08549	7150.9
72.04462	4662.5
74.06023	4190.8
77.03885	911.4
79.05423	11735.5
81.03354	11899.9
81.06995	45462.6
82.06528	3900.8
82.07335	2079.5
83.04919	7357.3
83.08556	15485.4
84.04461	1361.2
84.08084	4153.8
85.02836	8491.8
85.06504	3900.9
85.10115	3663.8
86.05974	794.9
87.04424	5479.6
88.03932	44831.3
88.07554	897.3
89.04268	1595.9
91.0541	9791.7
93.06992	88363.1
94.07341	3467.5
95.04915	63247.8
95.08556	43017.1
95.09174	1274.6
96.08891	1586.4
97.06487	11218.7
97.10136	7261.5
99.04436	4339.9
99.08044	1450.2
100.03976	1061.2
102.05539	1874.9
105.06995	33301.2
106.07337	1377.4
107.04916	7296.3
107.08554	101604.1
108.08852	2902.9
109.02943	806.8
109.06503	14477.3
109.10123	112372.5
110.10452	6621.5
111.04417	3763.1
111.08045	1580.1
111.11681	1838.7
113.05979	5911.0
113.09583	801.6
115.03912	3362.9
117.07009	4488.8
119.08556	45092.1
120.08924	3745.1
121.02864	7337.6
121.0649	8326.6
121.10119	69600.7
122.10483	5387.2
123.04407	80733.3
123.08041	17696.2
123.11682	18043.5
124.0478	1848.1
125.05981	20083.1
125.09592	1938.5
125.13289	1761.0
126.01894	1734.2
126.05509	1369.8
127.03882	782.2
127.07587	865.5
129.05428	1329.7
129.07007	1719.7
131.08553	18601.1
132.089	1163.1
133.06496	4730.4
133.1012	37946.3
134.10483	1643.0
135.0443	5060.7
135.08055	10546.0
135.11674	16873.5
136.0851	871.1
137.05989	21017.6
137.09621	8479.2
137.13274	3776.4
139.03905	1129.7
139.07544	2067.8
141.05464	125761.4
142.05833	4985.9
142.0778	865.8
143.08571	8260.8
145.06485	1584.1
145.10118	46459.0
146.10567	1784.9
147.08058	6941.9
147.11681	54176.5
148.12024	4808.7
149.05925	6470.9
149.09637	13140.5
149.13249	196440.4
150.13588	14156.6
151.03912	3999.2
151.07545	30927.6
151.11179	4288.2
152.03389	1729.7
152.07901	1167.6
153.05478	15331.0
153.09108	1772.1
154.04977	861.8
155.07025	8708.6
155.08549	4218.8
157.10117	16193.9
159.06528	16265.6
159.08035	11945.6
159.11696	21352.7
160.12164	1101.5
161.05989	1963.5
161.09601	8760.7
161.13272	19574.4
163.0753	8122.5
163.11159	4319.9
163.14812	3512.6
165.05527	1032.7
165.09105	12818.3
165.12764	3094.9
167.07155	3069.1
167.08513	1945.7
169.04955	60867.6
169.08607	9492.4
169.10109	4751.2
170.0434	1369.8
171.06549	28471.1
171.08028	3707.5
171.11684	8361.9
172.06816	899.5
173.05974	1222.1
173.09622	7295.9
173.13231	7040.7
175.07547	3658.4
175.11165	7684.4
175.14827	5893.2
177.09105	200532.2
177.16351	7375.6
178.0941	13436.6
179.07043	30803.6
179.10652	1991.9
179.14317	3666.3
181.04988	1198.6
181.08592	9360.6
181.10136	3642.3
182.08015	911.6
183.10152	3489.7
183.11703	9783.6
185.08139	1777.2
185.09618	13055.4
185.13271	11453.5
187.07529	1664.7
187.11171	5937.6
187.14821	44648.0
188.05522	6751.9
188.15358	9608.9
189.09048	6648.4
189.12749	3900.9
189.16386	62771.6
190.16708	6041.5
191.10689	4206.7
191.14223	1257.0
191.17932	912.2
193.08612	13276.6
193.10153	1589.0
195.08423	1158.1
195.10141	8283.0
195.11761	4913.3
197.08086	46195.3
197.0961	2755.0
197.13199	7213.3
198.08463	3654.2
199.09602	4707.8
199.11258	6578.0
199.14781	9804.8
201.09142	9523.5
201.12744	8495.6
201.16396	21278.6
202.16791	2045.4
203.10677	15645.5
203.14316	3775.0
203.1795	5641.8
205.08597	26090.1
205.1039	1897.6
205.12267	4613.8
205.1586	4774.9
206.08992	1654.0
207.1017	5663.0
207.17406	1537.6
209.06323	872.6
209.09636	2015.4
209.13301	7171.2
211.09608	44076.0
211.14795	3861.6
212.09991	2066.9
213.09138	4741.8
213.12807	8333.3
213.16365	1804.0
215.10684	1922.4
215.14339	4052.2
215.17818	1230.7
217.12195	6139.6
219.10056	6985.5
219.13783	4793.8
219.17436	1239.1
221.11708	27117.7
221.13625	1531.9
222.12183	1333.9
223.09639	71665.2
223.14757	4403.0
224.09915	4632.2
225.12762	3967.0
225.1637	1774.4
226.13223	1153.4
227.10724	2084.3
227.14417	9485.2
227.17987	1233.0
228.14594	1310.0
229.12184	5629.8
229.15848	1346.4
231.10258	1259.2
231.13847	5171.3
231.17459	7547.3
232.17967	1274.8
233.11392	1501.1
233.13297	4211.9
233.15422	2872.7
235.13164	6034.5
237.12952	6728.5
241.12279	1827.7
241.15752	1406.1
241.19507	1046.4
243.13777	7937.5
244.3047	974.0
245.11642	3974.2
245.15373	4426.4
247.13249	11980.5
248.13786	979.7
249.14764	1628.9
251.14316	9908.0
251.17957	1969.9
252.14671	1336.7
252.80011	870.3
253.19473	1397.5
255.13753	12339.1
255.16316	1345.6
255.17201	1181.0
258.15012	1019.4
259.13358	4324.6
261.1489	6054.0
263.12491	986.9
264.2684	20301.7
265.1424	1835.4
265.1951	5867.0
265.2504	3962.0
265.27246	4447.1
267.17377	1329.6
269.15317	4550.0
269.18933	4136.0
273.14844	23954.7
274.15164	2121.2
275.17957	3818.1
279.15903	13962.9
282.27988	7449.6
283.20529	9188.0
286.14291	1220.5
287.16437	6191.5
288.26782	1459.8
291.15897	11145.7
292.26239	1312.7
293.18985	18905.3
294.19269	1577.8
298.23749	1518.4
300.28918	6724.0
301.21542	14077.9
301.29437	1185.7
302.17422	1239.8
304.15335	7289.2
306.27798	7939.2
310.21854	1099.1
310.27414	15864.0
311.2002	32501.8
311.27792	2879.6
312.20288	4771.4
316.67291	955.6
318.16919	1341.7
319.0593	3546.7
328.19598	1433.3
328.28415	19062.9
329.21078	67753.3
329.28809	5589.2
330.17621	1770.0
330.21338	9506.7
333.1738	1162.6
346.20462	5178.6
346.2467	2056.2
346.29379	30783.2
347.05484	30026.2
347.12643	2588.6
347.22104	116303.1
347.29144	11439.5
348.05783	4222.5
348.09442	1127.8
348.18274	2563.1
348.22275	15383.6
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GG5
PEPMASS=347.221191
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -88.0893; sirius atomic difference: -5C, -12H, -1O; buddy atomic difference: -5C, -12H, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GG5
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GG5
SCANS=64
ADDUCT=[M+H]+
EXACTMASS=346.21389140625
FORMULA=N/A
SPLASH=splash10-0002-1429000000-a7f183a5caa73aac95af
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
53.16862	292.8
54.11221	329.5
56.57835	314.8
57.00856	338.9
68.91815	321.9
69.06968	650.1
77.6041	319.1
81.06963	990.8
82.60418	342.2
83.04945	355.8
83.08537	990.7
85.0645	538.0
88.11572	357.0
89.05942	428.4
90.0647	310.3
95.08531	1422.6
97.06461	364.4
97.10081	1437.9
99.07981	370.8
102.73493	359.3
105.06904	317.7
107.08514	1144.6
109.06457	953.7
109.10093	1663.5
119.08498	363.2
120.29706	336.6
121.06398	373.4
121.10084	752.3
123.07999	877.4
123.11665	893.1
125.05952	608.7
125.09564	382.2
127.07496	642.6
133.10065	857.4
135.08017	681.3
135.1021	312.7
135.11658	1113.8
136.59581	389.5
137.05865	848.3
137.09616	716.5
137.13205	591.2
139.11057	412.5
145.10098	841.1
146.12413	392.5
147.11661	786.7
149.09605	947.3
149.13171	744.8
151.07475	850.9
151.11105	870.2
151.14761	568.8
153.08931	624.4
154.96175	337.2
157.10081	592.6
159.11653	670.1
161.09608	388.8
161.13237	833.2
163.07411	601.8
163.11118	983.8
163.14711	937.6
165.09077	586.7
167.07071	532.5
167.10641	361.3
167.14238	493.7
171.11545	394.8
173.0959	360.3
173.13141	792.7
175.11182	664.0
175.14731	987.9
177.09099	599.2
177.12642	742.9
177.16422	405.9
185.1315	788.1
186.13016	386.6
187.14801	645.6
189.12679	889.4
189.16248	579.4
191.10568	657.6
191.14247	728.9
193.12224	806.1
195.12236	362.4
199.14719	391.5
203.10495	615.2
203.1425	592.0
205.12175	906.5
206.48575	605.0
207.13826	605.1
209.13208	397.1
213.12637	386.3
217.12297	602.7
219.13814	766.1
219.99895	350.8
221.11653	776.9
221.15332	412.2
227.14354	673.7
231.13766	1023.6
231.17403	600.8
233.15361	637.4
245.11726	629.4
245.15311	675.8
247.16827	372.6
259.16867	800.1
265.10773	1051.3
265.18985	394.1
269.19009	632.2
271.16797	1072.3
273.14783	535.4
273.18524	706.2
273.21896	525.9
287.16522	797.0
287.20013	2212.6
289.21609	720.8
301.18497	463.9
301.21512	1188.2
301.25049	596.5
305.24814	419.1
311.19986	859.5
311.2363	769.2
329.17319	1136.0
329.20987	3642.2
329.24631	4000.6
329.28256	722.9
331.98944	611.2
346.00436	618.0
346.07523	1997.7
347.03787	2633.6
347.07825	6906.8
347.134	1047.1
347.18188	4925.5
347.21924	18124.5
347.25726	12484.1
347.29276	1297.0
347.33044	602.1
348.00098	2216.4
348.09305	16314.9
349.00323	1855.0
351.992	1013.8
355.9873	762.4
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GG6
PEPMASS=347.221191
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -88.0893; sirius atomic difference: -5C, -12H, -1O; buddy atomic difference: -5C, -12H, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GG6
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GG6
SCANS=65
ADDUCT=[M+H]+
EXACTMASS=346.21389140625
FORMULA=N/A
SPLASH=splash10-0002-0229000000-91e06c715115f7957148
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
60.45761	424.4
60.56166	423.3
61.10472	348.2
64.29852	314.3
66.11154	298.5
69.0696	362.3
72.47955	343.1
76.89847	324.0
81.06943	1537.1
83.08511	605.3
85.06462	395.9
87.81319	322.9
93.06903	369.6
95.04807	351.8
95.08526	1839.3
96.57262	310.6
97.06438	1014.4
97.10068	593.4
102.57954	322.2
104.50859	334.6
105.03293	714.8
105.06922	593.2
107.04913	353.5
107.08518	3232.2
108.51803	349.6
109.06435	979.5
109.10062	1962.9
110.38042	327.3
111.07987	839.3
112.99702	328.5
113.05924	645.2
115.61253	329.6
119.0851	935.9
119.31239	316.3
120.7242	404.7
121.10092	1429.2
123.04223	349.8
123.07968	936.2
123.1161	1612.5
125.09565	3724.4
126.28406	331.1
131.0849	687.6
133.10043	602.7
135.05537	336.3
135.07924	676.5
135.11636	1278.5
137.09572	1657.3
137.13182	362.8
141.09148	358.7
143.0695	627.9
143.08478	587.2
145.10077	649.6
146.74838	293.9
147.07904	320.3
147.11649	818.2
149.0956	2425.7
149.13133	1354.0
151.07547	466.8
151.1107	671.1
153.09024	350.3
154.51945	370.4
157.10033	676.1
158.87541	336.4
159.11618	793.7
161.09511	559.9
161.1319	1263.7
163.07513	503.8
163.11066	1060.7
163.14787	802.9
165.09039	756.7
165.12654	415.8
167.10693	1669.4
171.11584	342.5
173.13148	622.9
177.09004	701.8
177.12651	823.8
177.16243	734.3
179.10548	588.1
181.12146	1132.3
185.13188	411.7
187.14702	570.5
189.09041	503.2
189.12633	634.7
189.16261	376.1
191.14175	876.2
191.17851	327.2
193.12175	3948.9
197.13123	387.7
201.12723	429.6
203.10742	376.0
203.1432	653.8
203.99895	622.7
205.1212	658.7
205.15791	662.7
207.10115	384.4
207.13623	1057.3
209.09612	351.3
213.08835	424.7
213.1263	598.6
217.12158	2630.1
217.15842	557.9
219.13643	810.6
221.11671	847.4
229.15817	489.9
231.13791	2576.6
231.17332	647.7
233.11559	345.3
233.15259	773.7
235.1322	591.7
235.16635	347.1
241.12169	1020.7
245.11682	464.4
245.15276	1227.1
245.19009	358.9
247.16911	2596.5
249.14687	1219.1
249.18437	375.7
259.16962	1527.8
260.1398	408.0
261.1467	1448.4
261.18365	576.3
269.15237	1345.2
269.18954	522.1
271.16895	8386.4
273.14832	735.3
273.18378	902.8
275.16296	334.6
279.99252	702.3
283.16837	914.2
285.18481	2028.7
287.16455	543.2
287.2002	14861.6
287.22971	461.7
289.17856	1491.9
289.2132	821.1
301.1207	437.4
301.21439	1236.5
301.24945	552.5
303.99374	775.5
311.2001	9855.6
311.23538	815.1
315.19241	960.2
319.13312	553.9
319.20383	418.0
325.99969	540.5
327.99228	707.1
329.20938	20483.1
329.24582	4036.9
329.28351	1369.8
330.008	597.5
331.98907	1223.2
346.00244	931.4
346.07437	656.6
346.24612	2542.3
346.27771	463.2
346.30957	2392.6
346.34372	2517.2
347.07275	11134.6
347.13043	3673.4
347.16193	3906.5
347.21796	46680.6
347.25546	28796.9
347.29611	3456.7
347.33972	5320.0
348.00183	2539.6
348.09311	30201.8
348.13272	647.2
348.17191	713.8
348.26639	1075.1
349.00433	6415.6
349.09402	1412.9
350.00058	1090.8
351.0816	393.2
351.99365	2250.5
355.98868	1474.8
359.98578	547.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GG7
PEPMASS=347.2217
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -88.0888; sirius atomic difference: -5C, -12H, -1O; buddy atomic difference: -5C, -12H, -1O); potential ISF; spectral match to CCMSLIB00012443825, Tricycloalternarene 2b [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GG7
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GG7
SCANS=66
ADDUCT=[M+H]+
EXACTMASS=346.214399740844
FORMULA=N/A
SPLASH=splash10-05bb-3913000000-94769589b9ed9e5e0834
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
55.05451	1203.1
57.07016	784.7
61.12088	591.4
67.05449	2991.6
69.07005	5296.0
71.04924	1378.1
71.26395	1029.2
79.05416	633.9
81.03368	1061.4
81.06999	7037.1
83.08546	3198.0
85.0648	864.4
90.63052	666.0
93.06985	3406.7
95.04922	6897.5
95.0856	6006.6
97.06493	1354.9
99.04408	750.6
101.30459	589.0
105.06993	3529.0
107.04897	799.9
107.08573	4888.3
109.06489	1074.1
109.10126	13035.5
110.10441	764.5
113.05953	930.9
117.06997	719.6
119.08556	7256.7
121.06416	865.5
121.10137	7287.5
123.0442	6190.7
123.0808	869.7
123.11684	1510.8
125.09636	1082.1
127.1117	1221.9
131.08603	1365.8
133.10104	4104.3
135.08032	647.3
135.11688	3686.4
136.11911	627.1
137.09592	1170.7
141.0546	5684.8
145.10126	5078.5
146.10526	623.7
147.0807	792.0
147.11716	6223.2
148.12036	698.5
149.09558	911.8
149.13252	4239.1
151.07565	691.7
152.51416	651.1
155.0701	920.7
157.10062	1000.3
159.11661	2754.0
161.06134	569.5
161.09686	981.0
161.13251	3447.0
171.11699	1240.4
173.13179	1036.2
174.92422	664.0
175.07513	811.0
175.11185	776.0
175.14812	1449.8
177.09099	2302.8
182.04491	1282.2
183.11632	750.4
185.09566	969.2
187.07544	908.8
187.14912	4504.9
188.15666	660.6
189.12701	936.3
189.16367	8223.3
190.1678	772.1
195.1165	1292.7
201.09068	858.1
201.12721	789.7
201.16425	2548.4
203.10716	1122.7
207.17558	1118.9
209.13232	736.0
213.1273	2181.7
213.16209	767.1
221.11725	3177.6
223.14458	623.9
243.13757	1541.1
247.13091	1095.1
249.15015	1108.9
273.14767	1060.1
283.20584	1139.9
287.16318	789.2
293.18909	1228.9
301.21533	1450.2
306.27908	5156.1
311.20026	4234.1
329.17633	813.0
329.21173	13926.5
329.28159	631.1
330.17075	1412.1
330.2114	1068.4
346.20743	855.8
347.22128	10740.7
347.29224	1061.4
348.18112	2643.6
348.22168	906.8
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GG8
PEPMASS=347.221568
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -88.0889; sirius atomic difference: -5C, -12H, -1O; buddy atomic difference: -5C, -12H, -1O); potential ISF; spectral match to CCMSLIB00010107558, 50-22-6 CollisionEnergy:102040 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GG8
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GG8
SCANS=67
ADDUCT=[M+H]+
EXACTMASS=346.214267884109
FORMULA=N/A
SPLASH=splash10-0002-2559000000-a4e57db68119c71aa6d8
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
55.05514	31154.3
57.07065	40990.5
59.1824	10959.6
59.9953	10545.3
65.01083	9860.8
67.05492	116719.5
69.07043	111305.5
69.22571	11189.0
71.05013	16284.0
71.08614	19185.2
78.50088	11897.4
79.05474	54484.9
81.07043	385674.1
83.04987	19280.0
83.0861	140793.8
85.06519	34771.1
85.10166	17473.5
86.72688	11729.4
86.80432	18080.0
91.05484	61691.5
91.27592	10005.0
93.07027	82913.3
95.08595	1032064.1
97.06525	67897.7
97.10157	93850.7
99.04438	27689.6
99.08074	23844.1
105.07015	107999.1
107.08591	169864.9
109.1015	133911.6
111.08068	113861.9
111.1171	37109.0
113.05994	18352.5
117.07002	51086.2
119.08572	129675.3
121.10136	251143.9
123.08055	37707.3
123.11719	109999.8
125.05949	34969.7
125.09589	24451.0
127.07578	28437.1
129.06989	29740.2
131.08556	237410.9
133.10117	195287.5
135.07997	28729.1
135.11682	165996.4
137.09613	48081.3
137.13232	57267.9
139.11133	22859.7
141.09061	15142.7
143.08542	84201.8
145.10112	189820.4
147.0807	13733.8
147.11665	114617.0
149.0961	57050.2
149.13222	114084.6
151.07535	19369.4
151.11177	123163.1
151.14763	23428.8
153.09106	54938.4
155.08517	99017.0
157.1012	398867.3
159.11678	340979.1
161.13252	64318.3
163.1116	31455.7
163.14795	53761.0
165.09113	39405.6
167.07074	26804.5
167.10641	52180.1
169.08594	34288.7
169.10126	95311.4
171.11676	154980.0
173.09601	16700.3
173.13235	83709.7
175.11179	97926.1
175.14821	33459.8
177.12749	36643.3
179.10614	32344.5
181.10168	14131.5
183.10136	125270.9
183.11682	261217.1
185.09622	14284.9
185.13231	177682.8
187.11017	14577.8
187.14813	23962.7
191.10606	35032.1
191.17857	18086.5
193.12225	18510.1
195.11664	62358.7
197.13232	352367.2
199.14796	42597.1
201.12746	103380.6
201.16206	17605.0
203.10683	36680.7
205.12125	28940.7
209.11552	27368.9
209.13347	60584.1
210.13914	13070.2
211.14812	831187.2
211.16425	12351.8
212.1573	17619.5
213.14241	21809.1
213.16362	1393139.4
215.10493	13750.4
215.14206	29981.4
217.19479	50885.6
219.14008	16551.0
219.21019	89770.8
223.13094	29313.1
223.14874	41544.8
225.127	14714.7
225.16365	65154.4
229.12283	26230.3
229.15863	415042.4
231.13699	29441.2
231.17427	1227128.9
231.21049	22729.4
233.15274	13155.7
233.22672	17706.4
235.20503	86632.0
237.16409	17241.7
237.22116	211334.5
239.17845	32236.6
241.12251	17445.5
241.19379	39821.8
243.13687	32637.5
247.17001	21670.2
249.16402	111225.9
251.14368	18965.7
251.15118	22756.1
251.17912	292436.1
255.13818	38067.3
265.19431	97598.7
267.17352	114055.3
269.15424	42478.1
269.18942	81017.2
275.17929	33835.6
277.21591	16912.8
283.01501	13892.7
283.17178	19077.6
283.20511	50964.4
285.18457	220514.8
287.16586	18584.3
293.1904	127502.8
298.09903	13372.8
301.17975	25478.7
301.21472	22543.3
303.19559	86648.9
311.20032	696873.1
311.22964	10687.6
311.27374	134420.9
329.17078	23501.9
329.21094	732288.1
329.28207	164570.1
347.13443	50296.8
347.22153	7554716.5
347.29309	307352.1
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GG9
PEPMASS=347.221478
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -88.089; sirius atomic difference: -5C, -12H, -1O; buddy atomic difference: -5C, -12H, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GG9
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GG9
SCANS=68
ADDUCT=[M+H]+
EXACTMASS=346.214178271484
FORMULA=N/A
SPLASH=splash10-002e-2896000000-79e4542bf22e40460fd7
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
43.01828	329.6
43.05327	150.9
44.05	125.8
46.06388	13.4
60.04373	108.4
60.07927	72.8
67.05307	75.5
71.0836	45.6
71.23228	37.9
74.06012	140.2
74.09573	11.0
81.06949	425.9
81.10886	7.2
83.04907	155.2
83.08487	42.0
85.02652	48.7
85.06422	163.9
93.03605	253.5
93.07816	13.2
94.14661	38.9
95.08344	146.7
96.04479	253.1
96.06383	32.0
96.08601	9.4
97.10218	82.0
105.07161	211.3
107.04862	76.5
107.08507	418.7
107.11926	13.3
107.14354	17.2
109.06425	172.7
110.06081	210.7
113.06156	27.3
114.05986	95.1
121.09962	327.4
123.07996	10.3
123.11397	130.1
123.14595	7.2
126.05415	109.1
131.08432	179.1
133.05853	34.1
133.09863	82.8
135.07967	237.3
135.11522	197.9
136.07428	42.4
137.09389	173.0
137.13077	157.2
137.17194	6.4
138.05295	157.6
139.07391	469.7
142.08121	71.8
143.08461	204.3
145.09912	223.3
147.08134	103.1
147.11436	106.7
148.12077	139.0
148.14774	17.4
148.17535	5.0
149.13089	1035.3
149.17273	6.2
150.03543	47.0
151.07289	200.8
151.60793	13.8
153.08594	166.5
153.11559	19.4
153.63017	19.4
155.02023	67.3
155.08655	40.3
156.9814	100.3
157.05875	10.0
159.07997	155.0
159.11453	164.6
159.37268	11.0
160.07684	183.9
160.10667	15.1
161.0923	167.4
161.12947	223.2
161.89076	21.8
163.37943	10.1
165.09145	99.3
169.03966	151.7
169.08488	142.4
171.07796	137.1
172.82549	61.0
173.05763	18.0
173.09308	94.6
173.13039	183.6
174.09171	502.0
174.14128	17.5
175.4594	43.8
177.08029	191.6
177.12451	392.3
178.08189	155.1
179.0896	85.9
181.01283	96.8
181.08002	110.2
181.10059	50.2
183.11714	68.3
183.14607	6.0
185.09195	290.4
185.12929	302.6
185.1925	8.0
187.11151	381.0
187.14816	197.0
188.07153	286.0
188.12094	31.1
189.07162	48.9
189.09076	35.1
190.08211	54.8
191.10388	198.7
191.14159	132.2
191.20892	8.0
195.11801	52.0
197.12979	181.3
197.42136	41.7
198.98965	103.0
200.14911	126.8
201.09203	124.7
203.11166	179.4
203.14888	5.0
205.09207	80.7
207.10951	168.9
209.13057	239.0
209.16469	21.0
210.13147	46.8
211.14348	131.1
211.20143	39.1
212.10197	42.0
214.09067	7.4
216.09819	232.8
219.11575	75.6
219.13799	125.4
221.12567	21.3
222.10487	108.8
225.1624	732.4
225.23422	9.1
225.78584	110.1
225.81924	13.2
227.14227	45.6
227.17624	169.0
227.62564	43.5
228.1244	24.9
229.12048	422.6
229.1526	226.3
229.86203	96.0
230.17223	48.0
231.11105	265.1
231.13083	182.0
231.43396	24.6
232.04906	21.6
232.11182	133.4
232.15144	12.1
235.14163	178.1
237.13033	162.3
237.17694	7.1
239.16971	51.7
240.58539	146.5
241.15796	41.3
242.84967	98.1
242.94656	112.3
243.1734	1446.2
243.67581	5.0
247.12587	72.6
249.15576	190.3
251.13615	110.2
251.17603	177.3
253.15874	409.4
253.18845	120.4
255.13602	233.0
255.17085	134.6
255.20384	132.0
257.93848	35.2
258.04016	99.3
258.07394	7.4
261.14407	45.8
263.21521	10.1
265.19434	241.4
266.0784	129.6
266.13556	5.0
267.17303	239.2
269.13028	205.3
269.18594	266.8
270.19281	55.6
270.77249	15.0
271.16776	89.2
271.19962	386.2
271.26483	7.0
272.12143	70.9
273.02698	10.6
275.17929	195.9
278.97678	31.0
281.09598	72.7
281.18436	77.9
283.1322	58.8
283.20471	216.0
283.62228	14.9
284.11127	69.1
284.15259	5.0
285.18747	317.1
287.19858	267.0
287.80469	33.3
293.1889	602.5
295.03513	22.0
297.51926	30.0
299.19507	181.4
299.70047	9.3
301.11703	31.5
301.1788	40.7
301.22034	89.2
301.80542	13.3
302.13205	64.7
302.21085	36.9
303.14297	111.8
305.20535	55.1
311.19986	511.8
311.54523	15.4
315.13135	956.1
316.13449	123.6
316.51917	7.6
317.15005	53.7
317.21063	226.6
329.01773	60.5
329.04904	30.4
329.20917	1922.3
329.28882	58.6
329.34088	58.3
329.38889	12.5
329.55984	14.2
329.67349	18.1
329.97031	32.2
330.20755	303.0
347.05273	116.1
347.17172	382.8
347.21994	2433.9
347.29468	51.4
347.70844	31.8
347.83701	33.1
348.06268	117.2
348.10263	29.0
348.17657	246.9
348.22339	173.4
352.77069	18.9
373.80731	21.3
382.19672	21.1
390.79416	32.4
424.34891	27.3
483.24936	69.0
564.65796	15.6
565.57373	11.6
574.79602	131.0
574.88019	6.0
672.15637	19.6
937.53186	25.6
1166.18152	85.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GGA
PEPMASS=347.225119
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=27.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -88.0854; sirius atomic difference: -15C, -16H, 1B, 7N); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GGA
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GGA
SCANS=69
ADDUCT=[M+H]+
EXACTMASS=346.21781887000003
FORMULA=N/A
SPLASH=splash10-006t-0349000000-8f2185db9ac16fc27ee2
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
80.0516	22.0
119.08234	13.0
123.05141	161.0
124.95393	20.0
141.33127	14.0
142.10048	19.0
142.23209	24.0
142.36743	16.0
146.05183	26.0
148.33307	15.0
165.08968	23.0
165.12657	24.0
173.12924	19.0
175.10513	29.0
189.09467	35.0
193.03665	18.0
199.04533	23.0
205.12009	17.0
205.16025	26.0
211.06465	23.0
217.19641	15.0
230.13499	26.0
231.21107	30.0
233.11646	33.0
234.14052	24.0
237.16513	26.0
249.1311	26.0
253.1636	33.0
253.18575	29.0
254.24489	25.0
256.17682	16.0
259.64975	29.0
263.19333	15.0
264.67831	41.0
276.09073	30.0
279.22699	25.0
282.18649	20.0
284.16351	34.0
286.14896	20.0
286.22659	22.0
290.58435	23.0
295.2551	22.0
301.23132	27.0
303.19977	27.0
304.62296	19.0
305.13858	27.0
308.17899	25.0
310.26318	20.0
311.19513	37.0
316.17206	28.0
318.15662	34.0
320.12854	23.0
321.09735	18.0
322.24515	27.0
324.13132	27.0
326.65677	30.0
328.20175	19.0
329.20755	27.0
329.27792	43.0
330.2063	25.0
333.65402	36.0
339.23691	27.0
345.17282	53.0
346.16431	25.0
346.20032	16.0
346.29053	36.0
346.31827	44.0
347.03857	22.0
347.21677	48.0
347.24881	53.0
347.29092	20.0
348.11923	40.0
348.2189	28.0
348.26401	18.0
348.28729	30.0
348.31897	22.0
349.2099	24.0
349.24268	21.0
351.27649	13.0
351.37015	20.0
363.05237	16.0
373.21713	28.0
374.18533	17.0
377.78809	11.0
402.18225	23.0
414.75043	14.0
501.32047	35.0
641.23376	17.0
792.30347	19.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GGB
PEPMASS=347.228699
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -88.0818; buddy atomic difference: -11C, -12H, 4N); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GGB
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GGB
SCANS=70
ADDUCT=[M+H]+
EXACTMASS=346.221398730469
FORMULA=N/A
SPLASH=splash10-007k-0093000000-0861c83b7d3cde252d5b
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap Velos
IONIZATION=ESI
CHROMATOGRAPHY=LC
79.0144	12.6
81.14473	9.4
84.07835	8.2
85.23676	3.9
91.09293	8.5
95.16673	17.4
99.09143	6.1
107.0892	3.0
109.1731	25.7
111.19414	5.1
113.16991	4.1
121.01958	8.8
123.05543	42.2
135.03027	15.2
139.02554	7.9
140.16122	15.1
140.76488	14.3
145.93765	2.8
149.1618	58.3
150.11169	8.6
151.12549	26.0
153.16873	3.7
159.97015	37.2
160.9877	20.6
163.20212	14.2
164.11694	3.3
164.99217	6.5
167.09769	21.7
169.01535	5.9
170.99118	4.9
174.13097	110.6
175.22433	6.2
177.25699	17.1
179.35498	13.8
180.44774	12.2
181.14946	7.0
185.34818	15.6
187.48517	12.7
188.1954	170.0
189.10083	7.3
191.17914	67.7
192.27536	38.1
193.18402	9.4
194.12979	54.3
195.177	18.1
196.12805	6.5
197.17459	28.6
199.10748	6.7
202.14963	121.4
203.1933	17.6
205.24478	39.9
206.12234	1285.5
207.07962	69.7
208.31097	46.3
209.18674	4.3
211.14963	7.6
215.15707	19.0
216.14279	58.3
217.181	23.9
218.23346	10.4
219.18039	21.5
220.14575	2642.5
221.0994	356.0
222.20825	45.8
223.30789	3.0
225.22153	18.7
227.29099	7.0
229.19547	8.9
230.30829	10.4
231.93301	19.0
233.5025	35.0
234.15018	2299.6
235.11212	213.4
237.41669	37.3
238.13455	6.8
241.10452	11.3
243.28247	31.4
245.21274	24.8
248.14066	952.6
249.86282	30.0
251.31357	18.2
252.18207	18.5
253.22662	14.9
259.18723	9.9
260.20901	3.4
261.22858	28.8
262.22058	261.3
263.28818	25.4
265.26645	32.2
265.87628	3.4
271.13107	4.4
272.21671	12.3
273.2944	155.3
274.21555	6.5
276.14282	92.8
277.28705	39.6
277.97803	3.6
283.43173	16.8
284.93164	13.0
287.17807	184.9
288.34476	71.9
289.27908	34.6
290.31946	10.8
291.19794	51.0
291.85748	10.3
299.21176	18.0
300.34479	336.8
301.53302	54.8
303.03745	46.1
305.12845	6.1
311.28598	95.9
312.29385	15.6
315.22168	19.8
316.37952	33.2
317.38138	2.7
319.43002	46.1
329.27762	561.5
330.33759	106.4
331.17334	3.0
346.31525	1011.3
347.29657	1192.0
348.2525	58.5
415.65054	14.3
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GGC
PEPMASS=347.22937
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -88.0811; sirius atomic difference: -11C, -12H, 4N; buddy atomic difference: -11C, -12H, 4N); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GGC
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GGC
SCANS=71
ADDUCT=[M+H]+
EXACTMASS=346.222070117188
FORMULA=N/A
SPLASH=splash10-05gj-0092000000-3cd56879c96d60e73b5d
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap Velos
IONIZATION=ESI
CHROMATOGRAPHY=LC
81.12764	27.4
82.05385	5.1
89.07472	32.0
91.03137	3.8
94.07596	10.4
95.14217	2.1
98.99443	15.6
100.09036	3.4
107.14171	11.0
109.2381	23.8
111.06268	18.5
121.09327	9.0
122.04803	7.6
123.06609	94.7
123.96868	6.0
127.0046	14.3
131.02786	7.1
132.10222	12.6
133.14923	12.2
135.03677	16.5
137.26151	18.8
139.02353	10.7
140.12067	24.5
141.27505	4.1
144.02328	13.0
145.16986	11.4
145.89255	29.3
147.18613	50.7
148.12531	19.0
149.05365	170.3
150.05612	17.1
151.0974	147.3
153.13403	5.4
155.02039	5.9
159.1555	12.2
160.08131	60.3
163.18073	18.8
164.18347	36.0
165.13251	25.7
167.18524	6.6
169.27333	22.2
172.91989	8.3
174.13261	299.5
175.23169	9.2
177.16452	6.4
178.1949	13.7
179.21819	32.7
180.0898	48.8
181.19467	18.1
183.13696	65.5
184.1774	8.8
184.9017	12.3
186.04129	12.3
187.20825	39.2
188.02618	394.0
189.19833	59.1
190.13565	8.5
191.43896	84.3
192.1188	30.1
193.25543	6.5
194.0997	151.3
195.2215	7.0
196.13068	5.6
197.14246	29.8
199.12985	4.9
201.19058	8.1
202.1517	308.3
203.17981	25.7
204.09314	3.3
206.07013	4433.7
206.98511	139.8
208.16644	67.7
210.18201	72.6
211.34451	3.5
213.3208	17.5
214.30075	9.1
215.18814	16.5
216.18491	176.8
217.16119	16.7
218.2164	31.3
220.10129	4626.7
221.10086	1234.4
222.11093	81.7
223.18906	47.0
224.09442	8.4
225.19601	22.1
226.10742	4.8
227.23846	25.9
229.20804	8.2
231.12894	23.1
232.30988	41.9
233.29276	57.3
234.13858	5281.9
235.12738	294.5
236.20361	76.6
237.19437	17.5
241.29636	28.9
242.33221	4.3
243.25156	39.5
245.11954	106.1
245.90057	14.6
247.24072	118.7
248.14569	2299.6
249.14029	42.7
249.98206	20.4
251.23929	33.8
252.24039	23.9
253.21997	5.1
257.28592	5.7
259.2558	116.8
260.22556	29.6
261.2258	58.7
262.18668	637.3
263.17047	47.5
264.18356	67.2
265.27899	13.4
266.26849	14.1
267.49454	8.4
269.24844	11.6
273.17508	527.8
274.18616	32.1
275.26086	72.5
276.23312	119.6
277.38202	24.1
278.19394	28.8
279.18842	8.7
284.07831	5.8
285.37396	81.0
287.1553	348.3
288.19968	15.3
289.20343	114.3
290.29468	88.8
291.24155	156.2
293.36099	9.2
298.16342	8.8
299.5676	51.6
300.22348	934.3
301.19357	178.6
302.30994	23.7
303.39496	60.4
304.19943	3.5
305.16626	73.3
306.16052	6.2
311.3652	54.7
312.34717	11.6
315.26642	84.8
316.32565	46.7
317.14114	53.0
318.21396	18.9
319.2644	147.6
326.29022	6.8
327.1521	12.4
328.34048	137.5
329.28491	1278.4
330.33163	121.3
331.30685	10.6
332.4595	4.5
333.3237	26.4
346.28918	2535.1
347.30035	608.4
348.01138	5.9
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GGD
PEPMASS=347.23145
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=27.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -88.079; buddy atomic difference: -6C, -12H, 2N, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GGD
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GGD
SCANS=72
ADDUCT=[M+H]+
EXACTMASS=346.22415009
FORMULA=N/A
SPLASH=splash10-0002-0579000000-01f9e8f2b3b67054b023
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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118.66653	20.0
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122.02753	200.0
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123.1855	88.0
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137.06279	240.0
144.10126	172.0
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153.38715	120.0
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156.01828	156.0
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159.06444	212.0
161.07001	184.0
162.07077	220.0
163.07718	36.0
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165.12488	184.0
167.0697	408.0
168.10695	128.0
171.0871	244.0
172.09499	128.0
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182.88213	260.0
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186.08212	188.0
186.59235	188.0
187.09512	152.0
187.15767	56.0
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192.08704	176.0
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194.08855	220.0
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199.15961	128.0
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221.49518	20.0
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240.2699	320.0
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244.20415	476.0
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372.68805	20.0
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1818.15747	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GGE
PEPMASS=347.234711
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -88.0758; sirius atomic difference: -6C, -12H, 2N, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GGE
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GGE
SCANS=73
ADDUCT=[M+H]+
EXACTMASS=346.227410693359
FORMULA=N/A
SPLASH=splash10-0532-7921000000-ce47bb318ee61463a871
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
53.03949	825.9
53.78213	879.4
54.96522	841.5
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90.10409	918.8
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111.11709	1742.8
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119.08537	8009.8
121.10111	15762.8
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133.10092	5478.8
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149.0961	4885.8
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153.12686	2857.2
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165.12694	8829.3
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261.22055	8855.7
279.23138	19204.1
293.24692	9987.7
329.28226	1467.3
332.08057	1481.9
347.22009	1927.5
347.25555	24147.2
347.29501	6824.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GGF
PEPMASS=347.236613
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -88.0739; sirius atomic difference: -1C, -12H, -4O; buddy atomic difference: -1C, -12H, -4O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GGF
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GGF
SCANS=74
ADDUCT=[M+H]+
EXACTMASS=346.229313457223
FORMULA=N/A
SPLASH=splash10-0002-3923000000-98cc9fa7d8c555bc00a9
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
79.05434	3677.0
80.94807	23868.0
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83.0854	8591.5
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113.0962	11919.4
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121.10141	17425.4
123.11681	19725.9
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125.0958	4786.4
128.97385	2248.0
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137.09595	6655.6
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157.10123	20205.3
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181.10133	3658.4
183.11682	4451.6
185.13243	3291.7
187.14847	3039.3
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196.1239	2965.4
199.14737	6411.8
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209.13199	8600.6
211.14719	3371.1
219.11627	2642.1
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235.14687	4758.1
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277.15918	20207.5
291.17441	4927.0
311.27081	2977.1
329.22498	7291.4
329.28317	7167.6
347.23572	90040.6
347.29407	9144.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GGG
PEPMASS=347.24
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -88.0705; sirius atomic difference: -8C, -8H, 1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GGG
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GGG
SCANS=75
ADDUCT=[M+H]+
EXACTMASS=346.2327
FORMULA=N/A
SPLASH=splash10-0002-0915000000-e4254388a82139739b3b
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap Velos
IONIZATION=ESI
CHROMATOGRAPHY=LC
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219.13632	457.8
225.1844	1435.9
235.11635	303.8
250.44751	308.9
261.18909	384.6
263.23608	361.9
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273.61984	353.4
287.19257	264.9
289.24945	405.1
291.1936	469.5
300.23172	604.1
311.19601	369.6
329.24585	2369.1
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329.31693	783.3
330.27774	1100.2
340.82828	248.4
346.30569	3231.7
347.10922	678.5
347.18716	455.8
347.29041	15100.4
348.00015	750.8
348.09253	729.0
348.28583	683.8
409.95709	247.4
534.50433	306.1
656.49872	248.7
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GGH
PEPMASS=347.242615
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -88.0679; sirius atomic difference: -7C, -12H, 4N, -3O; buddy atomic difference: -8C, -8H, 1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GGH
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GGH
SCANS=76
ADDUCT=[M+H]+
EXACTMASS=346.235314746094
FORMULA=N/A
SPLASH=splash10-0002-0839000000-7ea68d9e73d0f446293b
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap Velos
IONIZATION=ESI
CHROMATOGRAPHY=LC
95.08565	1967.5
97.10118	978.0
101.58585	264.6
104.37623	268.8
107.08546	516.4
109.1011	3287.0
111.08016	362.5
111.11684	5929.1
113.09594	1061.8
114.12764	2489.1
119.0854	385.0
121.10125	1137.3
123.08045	1977.2
123.11692	2486.3
125.09585	460.7
129.12704	341.1
129.68944	252.3
130.7551	233.1
135.08006	1574.1
135.11644	626.3
137.09576	1157.5
137.13228	1151.0
139.30542	246.1
147.11591	652.9
149.05954	5993.8
149.09616	295.5
149.13289	844.0
149.54747	247.1
150.54315	322.8
151.11261	395.6
151.1481	1786.1
160.13313	3339.4
161.13826	405.6
163.1105	493.1
163.14732	630.1
165.09093	834.3
165.1637	584.2
174.14868	1916.4
175.11124	521.7
175.14912	289.3
177.09062	900.5
177.12865	258.2
177.16437	511.0
178.15878	1185.1
179.17935	597.9
181.15778	387.4
182.15364	363.5
188.16412	1179.4
189.16171	571.8
191.10631	555.3
191.12819	602.7
191.17989	395.1
193.04961	3555.1
202.17891	445.6
203.14403	299.4
203.1823	478.9
207.17407	502.4
215.22929	343.7
219.13687	625.8
233.15408	476.1
235.16643	13407.2
255.5954	308.3
258.24326	371.0
261.18393	822.0
263.21371	886.4
272.25525	385.2
287.41895	240.0
287.43835	226.7
291.11829	788.1
291.19409	998.4
295.00803	239.1
328.32254	557.9
329.24509	1857.2
329.28162	713.1
329.3223	640.3
330.27872	6951.0
346.2742	4474.1
346.33524	4377.4
347.10495	329.8
347.11893	321.5
347.18024	1234.2
347.2894	34080.9
347.37564	468.6
347.3912	393.1
347.41599	558.6
347.43433	405.1
347.45062	261.1
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GGI
PEPMASS=347.252724
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=27.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -88.0578; sirius atomic difference: -9C, -8H, 2N; buddy atomic difference: -9C, -8H, 2N); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GGI
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GGI
SCANS=77
ADDUCT=[M+H]+
EXACTMASS=346.24542377
FORMULA=N/A
SPLASH=splash10-0002-0349000000-c0eb6e92194d7ae2b7d2
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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171.0813	300.0
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1993.39319	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GGJ
PEPMASS=347.253163
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=27.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -88.0573; sirius atomic difference: -9C, -8H, 2N; buddy atomic difference: -9C, -8H, 2N); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GGJ
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GGJ
SCANS=78
ADDUCT=[M+H]+
EXACTMASS=346.24586327000003
FORMULA=N/A
SPLASH=splash10-03ej-2479000000-5f78e39dc54a98350ed1
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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1991.70032	20.0
1994.20288	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GGK
PEPMASS=347.253704
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=27.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -88.0568; sirius atomic difference: -9C, -8H, 2N; buddy atomic difference: -9C, -8H, 2N); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
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797.03308	20.0
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1798.88904	20.0
1911.78479	20.0
1916.07275	20.0
1958.6969	20.0
1999.45129	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GGQ
PEPMASS=347.254627
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=27.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -88.0559; sirius atomic difference: -9C, -8H, 2N; buddy atomic difference: -9C, -8H, 2N); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GGQ
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GGQ
SCANS=85
ADDUCT=[M+H]+
EXACTMASS=346.24732698
FORMULA=N/A
SPLASH=splash10-03ea-2349000000-cac89b96e1e6b13bc83c
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
74.8879	20.0
84.50945	20.0
87.04089	268.0
89.06105	168.0
90.10152	20.0
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99.04002	200.0
99.11324	280.0
99.7138	172.0
107.40585	20.0
107.96696	20.0
109.10088	204.0
115.29185	20.0
117.08749	264.0
122.8924	20.0
123.11066	212.0
127.67157	20.0
135.15219	20.0
137.1237	260.0
138.25969	20.0
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144.15073	20.0
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148.44008	20.0
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155.10339	212.0
162.00661	20.0
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164.39629	20.0
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169.16005	248.0
172.74248	20.0
176.1768	176.0
178.60733	20.0
185.7332	20.0
209.3196	20.0
217.3093	180.0
219.16234	276.0
221.22597	164.0
223.04634	188.0
239.23466	252.0
240.04333	20.0
240.24677	208.0
240.41614	72.0
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250.07874	20.0
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251.63095	20.0
255.79152	20.0
257.24008	196.0
263.60464	20.0
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280.45505	20.0
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349.26901	288.0
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558.84344	20.0
578.42975	20.0
624.11957	20.0
652.59558	20.0
660.59784	20.0
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717.49994	20.0
754.65668	64.0
763.86438	20.0
774.01257	20.0
775.45673	20.0
852.26141	20.0
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969.78955	20.0
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1055.20142	20.0
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1191.02356	20.0
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1503.63403	20.0
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1634.80591	20.0
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1766.30408	20.0
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1814.62732	20.0
1828.88159	20.0
1835.36536	20.0
1841.74109	20.0
1911.91748	20.0
1924.92566	20.0
1947.58984	20.0
1981.63574	20.0
1993.44934	20.0
2002.18359	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GGR
PEPMASS=347.254622
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=27.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -88.0559; sirius atomic difference: -9C, -8H, 2N; buddy atomic difference: -9C, -8H, 2N); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GGR
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GGR
SCANS=86
ADDUCT=[M+H]+
EXACTMASS=346.24732219000003
FORMULA=N/A
SPLASH=splash10-0002-1329100000-c7f9f25bd3bce8b96dc3
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
78.92223	20.0
79.85034	20.0
85.89552	20.0
89.0599	172.0
95.08097	168.0
96.34315	20.0
100.02649	20.0
102.59156	20.0
104.14172	20.0
113.13216	60.0
113.67834	20.0
121.36429	20.0
123.11156	156.0
125.0491	20.0
125.41393	20.0
129.09149	160.0
138.75427	20.0
151.38609	20.0
152.1796	20.0
153.16701	240.0
161.10051	20.0
162.85632	120.0
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173.09377	248.0
176.16989	244.0
179.55005	20.0
188.83824	20.0
191.83305	20.0
195.03461	20.0
196.81821	20.0
199.13412	136.0
199.93442	20.0
204.62761	20.0
206.12038	20.0
211.13643	176.0
211.15665	116.0
233.11601	176.0
235.12044	20.0
239.23807	100.0
239.28111	40.0
253.24269	228.0
258.01007	168.0
258.67465	20.0
263.27325	20.0
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302.0249	124.0
311.16507	120.0
311.76849	84.0
313.1178	180.0
313.70901	20.0
313.7724	84.0
313.87454	40.0
315.14014	64.0
315.41193	76.0
321.1037	56.0
325.15948	128.0
327.16275	128.0
327.1879	40.0
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333.3038	240.0
339.42871	20.0
344.12906	20.0
345.31381	20.0
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346.31561	152.0
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708.16345	20.0
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952.7522	20.0
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1600.05542	20.0
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1746.51111	20.0
1832.00452	20.0
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1871.96338	20.0
1883.37683	20.0
1893.07751	20.0
1955.98694	20.0
1972.64746	20.0
1983.43372	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GGS
PEPMASS=347.255085
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=27.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -88.0554; sirius atomic difference: -9C, -8H, 2N); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GGS
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GGS
SCANS=87
ADDUCT=[M+H]+
EXACTMASS=346.24778536
FORMULA=N/A
SPLASH=splash10-0002-1319000000-01881ee4915e12f2bba0
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
81.06905	32.0
82.07137	22.0
93.0669	32.0
95.08397	22.0
99.0451	22.0
113.08659	24.0
121.06469	30.0
130.07402	20.0
133.09941	51.0
141.09198	27.0
149.12993	29.0
156.13855	23.0
164.15141	28.0
166.07071	23.0
166.35928	14.0
189.07457	32.0
203.18376	29.0
264.05069	22.0
269.18454	24.0
271.21411	18.0
271.23624	15.0
273.22415	13.0
274.24911	22.0
301.84698	19.0
311.27808	23.0
327.17578	19.0
329.27847	13.0
332.14163	17.0
333.44394	23.0
345.1626	21.0
346.22421	32.0
347.14474	20.0
347.202	23.0
347.25476	383.0
347.29428	38.0
348.1871	22.0
348.26529	84.0
349.26523	24.0
349.31821	21.0
350.13199	24.0
493.17062	12.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GGT
PEPMASS=347.255432
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -88.0551; sirius atomic difference: -4C, -8H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GGT
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GGT
SCANS=88
ADDUCT=[M+H]+
EXACTMASS=346.24813212890604
FORMULA=N/A
SPLASH=splash10-0002-3409000000-6fbaae1df8820f8eac04
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Orbitrap Exploris 480
IONIZATION=ESI
CHROMATOGRAPHY=LC
51.31216	5209.4
55.05413	16435.8
57.03358	10935.8
57.06989	24916.4
57.87016	5535.4
67.05434	40254.3
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71.04912	12018.4
71.08544	9488.8
74.30769	4337.6
79.05412	13391.1
81.06992	83347.9
83.04924	6027.3
83.08566	33227.0
85.06454	12400.2
91.05415	11541.1
93.06991	44891.4
95.04882	9493.0
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97.06466	14483.5
97.10102	19155.3
97.62213	4798.3
99.08034	11027.6
105.06959	20318.2
107.08557	34659.7
109.06455	18494.3
109.10125	56695.1
111.08018	15670.7
111.11662	5995.8
117.07059	4998.8
119.08551	24890.3
121.10127	50101.3
123.08051	8893.2
123.11692	30471.3
125.09657	4403.9
131.08569	15229.8
133.0647	5506.4
133.10121	27691.1
135.08018	6036.3
135.11725	39777.4
137.09563	10695.6
137.13225	6684.0
141.1786	4878.9
145.10104	9607.4
147.08044	4977.6
147.11693	24126.0
149.13286	22934.1
151.11076	10321.7
151.14861	5873.4
157.10121	6836.4
159.11647	12086.5
161.13206	13811.5
163.14783	12358.8
165.12711	5606.2
165.16315	5794.3
171.11664	6025.4
173.13245	6805.4
175.14772	11625.5
177.12679	6496.5
187.14822	8675.9
189.16399	5947.6
235.05067	8901.5
252.9698	5223.0
291.11676	7776.2
305.18695	5088.7
311.27292	9127.7
312.60858	5931.1
329.24405	12079.9
329.28598	43978.8
347.10721	5390.7
347.25446	1061116.1
347.29614	110678.2
347.34305	28940.1
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GGU
PEPMASS=347.255355
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=27.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -88.0551; sirius atomic difference: -9C, -8H, 2N); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GGU
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GGU
SCANS=89
ADDUCT=[M+H]+
EXACTMASS=346.24805461
FORMULA=N/A
SPLASH=splash10-0002-0329000000-f9ad7dc7d92d59348279
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
85.09716	52.0
89.05777	172.0
91.0535	280.0
93.98286	20.0
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96.64371	20.0
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103.07345	244.0
107.08787	576.0
111.1161	256.0
114.6688	20.0
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125.13029	148.0
134.10298	256.0
140.073	240.0
149.12486	204.0
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162.0994	172.0
165.15857	228.0
167.14194	184.0
170.15215	20.0
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174.15858	252.0
179.03795	224.0
181.0947	168.0
183.13898	152.0
183.78792	20.0
185.01352	156.0
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185.14064	152.0
189.05356	48.0
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201.15625	264.0
207.14262	180.0
207.17525	172.0
208.52518	20.0
233.15125	264.0
234.81158	20.0
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241.23386	148.0
243.22333	128.0
247.14549	224.0
247.16737	188.0
248.23428	192.0
248.58208	260.0
256.19006	20.0
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262.08798	100.0
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285.26187	196.0
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303.17221	192.0
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307.15897	160.0
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307.34714	40.0
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335.68985	308.0
337.18851	132.0
337.69247	212.0
341.19763	144.0
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345.24521	244.0
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346.23364	244.0
346.28012	224.0
346.99091	104.0
347.11755	80.0
347.17773	244.0
347.25302	3904.0
347.29245	220.0
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348.10886	192.0
348.19177	264.0
348.25333	540.0
348.28607	1236.0
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349.16415	164.0
349.19809	708.0
349.26892	1084.0
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349.5322	64.0
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368.61835	20.0
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399.34808	120.0
436.07312	20.0
473.45688	20.0
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482.50137	20.0
490.20432	20.0
491.70197	20.0
497.64005	20.0
502.13815	20.0
506.88025	20.0
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525.26929	180.0
570.3562	24.0
580.54242	20.0
602.11188	20.0
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654.8689	20.0
672.76984	20.0
704.56512	20.0
740.94232	20.0
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777.88025	20.0
879.55115	20.0
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1038.72668	20.0
1057.77197	20.0
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1138.19006	20.0
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1303.4823	20.0
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1523.30908	20.0
1540.03674	20.0
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1588.47693	20.0
1611.66528	20.0
1664.21802	20.0
1672.12646	20.0
1751.21069	20.0
1815.54114	20.0
1872.07568	20.0
1949.75439	20.0
1967.58826	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GGV
PEPMASS=347.255436
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=27.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -88.0551; sirius atomic difference: -9C, -8H, 2N); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GGV
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GGV
SCANS=90
ADDUCT=[M+H]+
EXACTMASS=346.24813565
FORMULA=N/A
SPLASH=splash10-0002-0229000000-053d787210201ed91419
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
81.01355	20.0
86.05696	204.0
87.01307	20.0
93.34015	20.0
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105.06903	204.0
107.4853	20.0
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109.09895	212.0
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112.58369	20.0
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116.03753	20.0
123.0775	184.0
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126.81734	20.0
128.88536	20.0
133.09682	200.0
137.10349	344.0
137.12909	212.0
137.4016	48.0
139.99336	244.0
143.33435	20.0
149.09619	176.0
151.09949	412.0
152.10426	164.0
160.59497	20.0
165.19754	20.0
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172.30418	20.0
175.95583	20.0
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191.03044	164.0
191.62991	20.0
198.18806	232.0
199.00893	192.0
205.1355	240.0
209.99011	204.0
210.03621	20.0
210.17453	20.0
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213.18692	188.0
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216.09511	196.0
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221.14352	100.0
223.0856	268.0
223.16281	80.0
241.25397	20.0
242.36377	20.0
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248.11382	156.0
248.17958	216.0
268.27591	240.0
273.24524	196.0
276.08859	280.0
280.60925	80.0
283.36005	124.0
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290.15344	160.0
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300.42896	88.0
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676.5213	20.0
704.06165	20.0
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761.82745	20.0
878.55432	20.0
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1003.67346	20.0
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1325.41846	20.0
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1515.62024	20.0
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1848.77124	20.0
1938.21301	20.0
1975.04956	20.0
1982.57532	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GGW
PEPMASS=347.255625
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=27.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -88.0549); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GGW
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GGW
SCANS=91
ADDUCT=[M+H]+
EXACTMASS=346.24832516000004
FORMULA=N/A
SPLASH=splash10-0002-0029000000-1367667503f2fcf70734
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
112.09505	34.0
215.19444	37.0
222.92389	24.0
238.08417	35.0
268.23486	27.0
282.90195	21.0
300.18057	28.0
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306.18704	22.0
316.11987	46.0
329.28976	41.0
331.26938	17.0
345.23703	101.0
346.01505	49.0
346.20132	30.0
347.25876	125.0
347.29437	21.0
363.1521	27.0
415.18842	23.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GGX
PEPMASS=347.255641
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -88.0549); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GGX
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GGX
SCANS=92
ADDUCT=[M+H]+
EXACTMASS=346.24834145
FORMULA=N/A
SPLASH=splash10-0adi-4965000000-a88a8d53655e88b0c1df
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
53.0782	220.0
64.04784	196.0
75.7565	272.0
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121.07614	232.0
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150.12973	188.0
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192.09232	220.0
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345.15021	156.0
345.20255	140.0
345.27579	136.0
347.2547	116.0
347.29175	168.0
350.27646	148.0
1077.5448	116.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GGY
PEPMASS=347.256836
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -88.0537; sirius atomic difference: -4C, -8H, -2O; buddy atomic difference: -4C, -8H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GGY
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GGY
SCANS=93
ADDUCT=[M+H]+
EXACTMASS=346.2495359375
FORMULA=N/A
SPLASH=splash10-00mk-0902000000-6fc0db4534c588746adb
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap Velos
IONIZATION=ESI
CHROMATOGRAPHY=LC
90.51611	43.6
95.08498	517.5
97.10075	255.0
99.04319	84.4
99.06997	51.1
99.0796	171.9
107.04788	43.0
107.08504	63.0
108.04367	204.0
109.10057	628.9
111.07991	60.8
111.11617	273.8
113.05872	87.7
113.09547	166.9
114.12714	47.2
119.08477	59.2
121.10054	140.5
122.42513	54.7
123.07949	422.1
123.11604	313.2
125.09475	59.6
125.1313	71.0
127.07452	124.4
127.10989	56.8
128.95255	70.3
135.07962	121.8
135.11557	89.7
136.27693	39.2
137.09512	431.7
137.13112	94.7
139.11061	67.2
141.08992	603.3
142.02882	54.1
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149.05853	771.8
149.13118	155.4
151.11061	211.6
151.14771	58.8
153.12558	47.4
155.10518	164.7
160.13255	121.4
161.13007	59.3
163.14722	125.4
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165.08981	1311.4
165.12715	108.4
165.16264	779.7
166.98419	86.7
169.11913	66.7
174.33601	47.6
177.08974	1842.8
177.12372	36.8
180.99918	124.0
183.17302	942.1
184.88773	143.2
189.1256	60.8
189.16223	329.5
191.10532	909.7
193.04794	210.3
193.15749	48.6
197.18777	159.4
205.12358	48.9
206.97475	123.5
207.06371	66.4
207.17274	328.4
221.65546	42.1
225.18254	121.3
229.22133	43.1
231.20959	50.0
233.15144	73.2
235.20378	44.6
237.21834	42.0
264.52548	48.1
287.215	48.2
329.24274	119.6
329.28574	102.5
346.27951	255.8
346.29364	255.6
346.35977	222.2
346.97809	210.2
347.10672	78.4
347.13159	71.7
347.2243	399.2
347.28796	2043.9
347.99887	67.4
348.28772	244.4
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GGZ
PEPMASS=347.256865
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=27.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -88.0536; sirius atomic difference: -9C, -8H, 2N; buddy atomic difference: -4C, -8H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GGZ
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GGZ
SCANS=94
ADDUCT=[M+H]+
EXACTMASS=346.24956467000004
FORMULA=N/A
SPLASH=splash10-0002-0119000000-e5c56735ba7bc0280c70
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
75.04321	44.0
93.05106	44.0
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106.06494	24.0
123.1172	22.0
135.11815	16.0
137.12978	22.0
143.10468	28.0
147.11914	16.0
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183.06989	29.0
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221.05067	20.0
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349.27475	94.0
350.19113	23.0
350.26038	270.0
350.39655	22.0
350.75711	93.0
352.48764	16.0
373.1969	14.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GH0
PEPMASS=347.256954
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=27.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -88.0535; sirius atomic difference: -13C, -16H, 6B, 2N, -2O, 1Si; buddy atomic difference: -4C, -8H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GH0
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GH0
SCANS=95
ADDUCT=[M+H]+
EXACTMASS=346.24965368
FORMULA=N/A
SPLASH=splash10-0002-0239000000-10306b80c6778b674685
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
76.58633	20.0
78.11443	20.0
83.46899	20.0
83.72164	20.0
83.82718	20.0
89.06107	240.0
91.04377	20.0
95.06496	188.0
96.32319	20.0
97.06603	436.0
101.05674	180.0
107.08549	236.0
112.58117	20.0
119.87801	20.0
120.63886	20.0
124.72994	20.0
127.11466	196.0
127.77897	20.0
131.76009	20.0
132.07976	152.0
139.55775	20.0
147.11624	176.0
147.96864	20.0
149.13167	284.0
155.02995	272.0
158.14197	20.0
160.51074	20.0
161.13817	244.0
162.15204	20.0
162.64351	20.0
164.04602	20.0
169.24004	20.0
172.96637	20.0
173.10236	232.0
174.50713	20.0
177.00824	164.0
177.06114	20.0
177.0876	236.0
184.7075	20.0
187.74593	20.0
191.08934	20.0
193.07956	152.0
194.84225	20.0
195.18094	180.0
197.09644	188.0
197.69415	20.0
202.14368	20.0
202.57919	20.0
203.07465	212.0
203.88	20.0
205.11665	192.0
206.07156	20.0
215.12405	20.0
217.32524	20.0
217.46301	20.0
218.51967	20.0
219.15489	240.0
220.19205	20.0
220.43697	20.0
225.6534	292.0
227.12505	240.0
230.16112	20.0
234.18376	116.0
235.40833	120.0
238.6956	132.0
239.48561	44.0
247.076	20.0
247.24478	208.0
249.26196	228.0
254.06186	20.0
254.1696	20.0
255.14989	208.0
260.09885	100.0
268.4234	20.0
275.254	140.0
276.72034	20.0
283.82916	20.0
285.12006	84.0
286.12463	224.0
289.22333	236.0
293.18225	172.0
297.05844	112.0
301.19122	172.0
303.19562	236.0
303.26831	76.0
304.15176	204.0
304.6304	104.0
307.22311	320.0
310.1723	200.0
311.14639	20.0
315.68997	168.0
318.86273	20.0
319.12195	116.0
322.10846	20.0
323.24048	172.0
325.13757	20.0
326.73111	240.0
327.2883	252.0
328.29507	208.0
329.28836	208.0
330.20071	76.0
330.29105	168.0
331.26617	252.0
333.30383	148.0
339.7515	20.0
342.50897	20.0
346.39407	20.0
346.94559	72.0
347.17807	324.0
347.21909	212.0
347.2569	2204.0
347.29745	84.0
347.34192	20.0
347.65692	84.0
348.07394	232.0
348.15378	36.0
348.18704	220.0
348.27014	452.0
348.27747	496.0
348.81067	112.0
349.19302	596.0
349.23508	272.0
349.27448	556.0
349.30585	232.0
349.34921	60.0
350.27423	224.0
350.48343	88.0
350.70679	116.0
355.21475	160.0
369.06415	20.0
373.23489	152.0
373.41159	20.0
376.70718	20.0
389.30057	20.0
390.39569	20.0
397.34741	164.0
403.23795	136.0
412.74646	20.0
427.80481	20.0
428.79636	20.0
434.61209	20.0
446.49554	20.0
464.99841	20.0
469.28656	100.0
485.72849	20.0
486.05716	20.0
509.24524	64.0
519.48883	20.0
526.3761	20.0
543.97119	20.0
549.37225	168.0
550.65436	20.0
555.39954	168.0
567.39178	20.0
579.32068	20.0
624.77917	20.0
630.36194	20.0
636.9776	20.0
650.17572	20.0
653.73907	20.0
710.75696	20.0
721.45514	20.0
746.66687	20.0
754.79919	20.0
767.39142	20.0
818.27863	20.0
827.40845	20.0
832.33929	20.0
841.66809	20.0
848.70752	20.0
873.21796	20.0
896.31476	20.0
908.47943	20.0
931.03381	20.0
975.89124	20.0
981.7688	20.0
1012.12335	20.0
1041.64355	20.0
1060.22998	20.0
1071.90051	20.0
1083.08545	20.0
1083.38635	20.0
1089.37537	20.0
1119.33496	20.0
1148.27246	20.0
1155.14722	20.0
1177.96802	20.0
1191.91455	20.0
1200.02698	20.0
1204.47998	20.0
1204.96985	20.0
1290.54517	20.0
1299.11511	20.0
1322.93347	20.0
1346.69104	20.0
1358.68201	20.0
1393.5116	20.0
1444.97632	20.0
1462.73645	20.0
1486.31702	20.0
1504.84534	20.0
1511.37671	20.0
1512.24243	20.0
1513.40222	20.0
1525.08728	20.0
1548.74866	20.0
1597.41211	20.0
1638.03857	20.0
1653.02197	20.0
1665.64697	20.0
1688.16443	20.0
1732.54382	20.0
1743.21814	20.0
1777.72546	20.0
1830.26074	20.0
1843.50134	20.0
1849.18188	20.0
1853.34753	20.0
1867.27246	20.0
1874.5127	20.0
1899.54797	20.0
1902.51233	20.0
1913.09717	20.0
1929.06018	20.0
1954.24487	20.0
1955.43152	20.0
1986.95007	20.0
1991.77368	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GH1
PEPMASS=347.257464
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -88.053; sirius atomic difference: -4C, -8H, -2O; buddy atomic difference: -4C, -8H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GH1
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GH1
SCANS=96
ADDUCT=[M+H]+
EXACTMASS=346.250164166959
FORMULA=N/A
SPLASH=splash10-0032-6903000000-4e6300769ed426d6b2f0
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
55.01828	2487.8
55.05477	4840.6
57.03403	1492.8
57.07038	2137.9
67.05465	12034.3
68.5193	1124.9
69.0338	1397.7
69.07025	9951.3
71.04952	2815.9
71.05572	1043.6
74.06028	5864.4
79.05444	9820.2
80.48364	964.0
81.07004	19849.4
83.04932	2286.0
83.08553	6944.6
85.01063	1173.3
85.06474	2009.6
91.05417	9150.3
92.07055	14117.3
93.06969	14831.7
95.04914	4194.0
95.08554	19739.0
97.06471	10173.4
97.1011	3642.1
102.05527	1817.2
105.06984	11640.6
107.04911	4318.8
107.08547	10538.5
109.0648	3080.7
109.10117	8159.2
111.0805	2872.9
117.06983	9235.3
119.08569	14307.2
121.06448	2965.6
121.10121	13893.9
123.0803	2937.5
123.11667	4688.0
129.07007	4165.2
131.08551	14558.7
133.06534	1972.7
133.10126	12492.8
135.08055	3024.3
135.1169	6594.3
137.09679	1749.2
139.83354	1257.3
143.0854	4895.4
145.101	12296.0
147.08011	3041.0
147.1169	6189.9
149.09627	5884.2
149.13281	1708.8
155.08534	1640.1
157.10127	3845.5
159.11696	11434.8
161.13261	9472.6
163.11183	3575.4
165.12834	1809.2
167.06996	3551.4
169.10008	1806.0
171.11696	5870.4
173.13239	8586.2
175.11157	1566.7
175.1481	3889.1
177.12746	1437.3
181.34274	1265.3
183.11752	1607.9
185.13235	4372.6
187.14824	3876.1
189.12781	2341.3
199.14835	2288.6
201.1635	3417.7
207.13823	1447.9
209.13289	1695.5
211.14854	2820.5
213.16437	3628.5
221.77887	1384.5
225.16458	1801.9
239.17882	1300.0
241.19479	1585.6
261.18347	1816.5
266.4306	1268.1
273.18723	1457.3
283.24106	1197.2
287.23941	1249.5
301.25153	2870.2
311.23865	3444.9
311.27737	3616.2
315.33127	1244.0
329.24728	23252.8
329.28784	19841.9
347.20734	4411.4
347.25684	40310.4
347.2988	1689.6
367.03772	1409.3
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GH2
PEPMASS=347.257473
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -88.053; sirius atomic difference: -4C, -8H, -2O; buddy atomic difference: -4C, -8H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GH2
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GH2
SCANS=97
ADDUCT=[M+H]+
EXACTMASS=346.250173055061
FORMULA=N/A
SPLASH=splash10-052b-4901000000-fd4770d4689b2c50f9cf
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
77.26493	1992.8
79.05434	6576.4
81.07001	21629.8
83.08568	6741.5
85.06483	33122.8
85.10116	9659.1
89.05968	16010.9
90.88638	2052.8
91.05404	3901.3
93.06984	25126.2
94.53138	2060.2
95.04887	2978.6
95.08559	22207.2
97.06464	5773.7
97.1015	4086.7
99.08012	3410.7
100.30316	2150.5
100.3689	2066.6
105.0699	16258.3
107.08562	25840.2
109.06516	11164.3
109.10128	17498.2
111.08028	10592.8
111.11679	5739.0
112.82491	2349.8
113.05888	2333.8
119.08549	12865.0
121.06479	2802.4
121.10103	18961.0
123.08034	5433.0
123.11678	9696.0
125.06006	2825.9
125.09633	11400.4
131.08591	4414.5
133.08589	3485.5
133.10066	14533.1
135.0808	2863.7
135.11668	9568.1
137.09625	5488.1
139.11162	6054.5
143.08562	3915.4
145.10117	7467.0
147.11673	30914.2
149.0963	12451.8
149.13255	12218.8
151.09642	8831.1
151.11125	7260.0
157.10141	5462.5
159.11674	8608.9
161.13246	4504.3
163.11191	5187.8
163.14806	3017.8
171.11702	2907.7
173.1328	4510.3
175.11127	13393.6
177.12712	4255.4
187.14793	3777.6
191.14297	2672.1
193.12256	10967.7
201.16452	3560.5
203.18011	3146.1
219.21126	2497.6
329.24792	12757.0
329.28217	2504.2
347.21991	1921.4
347.25641	41902.4
347.29614	4001.8
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GH3
PEPMASS=347.258026
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -88.0525; sirius atomic difference: -4C, -8H, -2O; buddy atomic difference: -4C, -8H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GH3
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GH3
SCANS=98
ADDUCT=[M+H]+
EXACTMASS=346.250726123047
FORMULA=N/A
SPLASH=splash10-0561-8933000000-1e313eaff6d7f0825092
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive Plus
IONIZATION=ESI
CHROMATOGRAPHY=LC
51.04058	1799.8
55.05491	8440.6
57.07055	22834.5
58.70702	1751.4
65.07687	13663.4
65.0807	17210.0
67.05486	2611.8
67.23186	1935.8
69.07048	18415.2
71.08608	6576.4
81.07043	13152.2
83.08596	63645.4
86.09677	4415.1
91.05466	3492.6
93.07025	12202.2
95.08589	35711.9
97.10159	9885.6
97.62624	3553.2
97.63203	5484.9
105.06989	3461.1
107.08573	18308.1
109.06574	2178.2
109.10149	12680.1
111.11704	4256.4
119.08566	3715.4
121.10139	13785.6
122.10501	1980.2
123.11687	8581.3
130.22363	1880.1
131.08534	3997.3
135.08092	2251.5
135.11685	8152.8
137.13252	3365.2
145.10104	10415.4
147.08247	2243.0
147.11693	7563.3
149.06018	2103.4
149.09639	2456.6
149.13254	44259.9
150.1358	1948.3
151.07657	2505.2
157.10129	3174.9
159.11678	5917.4
161.09636	2970.9
163.11116	3272.6
163.14786	18386.2
164.15132	2064.2
171.11745	2542.4
173.0965	5545.5
173.13216	3139.6
177.09085	5544.9
177.16411	6832.9
179.14221	2517.7
185.13277	2659.1
186.84883	1967.1
189.12726	2558.4
191.10675	26268.5
192.11002	2568.3
199.14897	4426.7
201.04294	3580.1
201.12682	3206.5
203.10719	2311.0
213.12581	3493.0
217.12337	2341.5
219.05363	3920.5
219.13829	3354.4
221.11977	5732.4
227.14232	4616.4
233.15436	2582.0
233.22623	17841.4
234.23154	2424.6
237.16231	2691.0
245.1532	13668.6
249.97223	2560.2
259.17032	2895.0
260.65817	6265.5
269.66174	4225.6
298.16586	2159.9
329.24759	81426.9
329.28741	3478.1
330.25073	12304.0
347.26196	11893.6
347.29715	3610.6
348.26074	2332.6
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GH4
PEPMASS=347.257789
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -88.0527; sirius atomic difference: -4C, -8H, -2O; buddy atomic difference: -4C, -8H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GH4
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GH4
SCANS=99
ADDUCT=[M+H]+
EXACTMASS=346.250489319185
FORMULA=N/A
SPLASH=splash10-0002-2934000000-7ef6473b19c86300fb75
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
75.04395	1599.3
75.49892	1194.5
79.05411	6099.8
81.06582	1496.8
81.06991	29225.4
83.04881	1674.1
83.08552	10130.9
83.08949	1179.6
85.0649	8730.0
85.10067	5038.1
89.0592	6363.7
91.05391	5381.3
93.06988	16006.8
95.04884	4307.8
95.07961	1526.1
95.08534	35201.4
97.06425	7166.9
97.10075	10279.6
99.07986	2228.7
105.06976	11441.2
105.69786	1101.3
107.07882	1645.6
107.08522	22159.4
109.06445	4665.3
109.09455	1319.8
109.10103	27078.3
111.0799	6256.1
111.11635	5117.3
113.05903	2007.8
113.09583	1867.9
119.08526	17051.1
121.06443	2344.2
121.10091	25704.6
123.07979	8684.7
123.11638	17013.3
125.05977	1364.9
125.09528	6262.8
125.1319	1401.1
127.11096	1638.8
131.08481	6112.4
133.10091	14680.4
135.07979	6016.8
135.11639	17843.6
137.09537	5891.4
137.13269	7643.9
137.14104	1271.4
137.66136	1422.8
139.07465	1472.3
139.11115	2734.0
143.08461	4721.2
145.06407	1884.0
145.10097	13080.5
147.07948	5317.6
147.1165	16472.7
149.09544	9443.7
149.13219	15053.9
151.09631	1219.4
151.11084	2738.2
151.14737	4138.6
153.12677	1497.7
157.10031	4659.0
159.07961	1474.9
159.11627	11796.3
161.09517	5062.2
161.13184	14615.3
163.05717	2472.8
163.1115	8407.8
163.14786	11312.4
165.12659	5801.8
165.16302	1837.5
167.10568	2241.2
169.10002	1896.8
171.0784	1223.5
171.1162	8778.8
173.0959	1496.7
173.13239	12050.5
174.12599	2497.6
175.05701	1380.6
175.11061	6311.0
175.14755	9612.0
177.07237	6785.6
177.08788	1349.0
177.12605	6493.3
177.16267	8005.7
179.10548	2407.7
179.14195	1809.4
179.17847	1310.7
181.10005	2011.9
183.11559	2078.5
185.13124	4774.0
187.11066	5654.7
187.14758	7874.3
189.07236	2198.7
189.12654	4597.7
189.16382	8358.1
191.08823	1751.3
191.10576	2213.8
191.14175	5568.1
191.17856	7222.1
193.1217	1667.1
195.1162	2270.9
195.1367	2033.9
197.13261	2237.3
199.14658	6833.7
201.12651	6183.1
201.16341	7861.5
203.08789	2069.3
203.14188	2327.5
203.17848	6575.0
205.12155	2101.8
205.15759	1796.7
207.13509	1114.5
209.15176	1673.5
213.1266	1999.1
213.16257	5240.7
215.14247	1204.9
215.17827	7179.5
217.1033	3663.8
217.15717	5760.9
217.1949	1450.8
219.13667	2567.3
225.16212	1321.8
227.14125	1631.5
227.17883	4418.5
229.19415	2515.3
231.11758	2265.6
231.13794	1935.2
231.17413	1573.3
231.20912	1335.8
233.15271	1501.1
233.18657	1332.7
239.17809	2157.9
241.1571	1544.5
241.19443	8490.8
243.21033	1731.4
253.19215	1646.1
255.17216	1796.2
255.20911	6055.5
257.18814	24302.7
257.22424	2305.9
259.14908	2093.9
259.20392	1525.4
265.19299	2489.5
269.18921	1789.9
269.22485	5615.4
271.20697	1812.2
271.23816	2117.0
273.18405	1590.6
283.20398	11864.4
283.23584	2324.4
287.20172	1630.0
287.23489	4734.6
297.2222	3446.4
297.2558	8221.5
301.25049	2240.6
306.27725	9643.5
311.23434	7917.1
311.27087	5214.9
315.20224	2559.9
315.23087	38737.3
329.15073	1252.9
329.21375	2134.1
329.24496	23142.9
329.28265	9483.0
347.23853	147032.7
347.29257	15107.3
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GH5
PEPMASS=347.257877
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -88.0526; sirius atomic difference: -4C, -8H, -2O; buddy atomic difference: -4C, -8H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GH5
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GH5
SCANS=100
ADDUCT=[M+H]+
EXACTMASS=346.250576610452
FORMULA=N/A
SPLASH=splash10-05fr-1911000000-1b8bc9b7da38acd85239
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
79.05482	3274.8
81.0706	16137.8
83.04977	3634.0
83.0862	10393.6
85.06542	10552.9
85.10206	2081.7
91.05478	4645.1
93.07058	10819.5
95.04969	6479.9
95.08603	33713.2
97.06506	9858.9
97.10153	5034.8
99.08092	4310.5
103.0398	1659.3
105.07021	9275.9
107.08588	25962.9
109.06509	16738.1
109.10156	46438.2
109.10892	2811.0
111.08072	14733.9
111.11707	6034.2
113.05981	5415.0
113.0965	2721.8
119.08578	23020.6
120.06429	1787.0
121.0646	2112.9
121.10144	29378.9
123.04442	11915.0
123.0807	71870.2
123.11705	26457.8
125.06018	2595.1
125.09621	12283.4
127.1115	3558.1
131.086	4751.8
133.06528	2370.4
133.1013	21573.3
135.08057	5858.9
135.11693	18215.7
137.06052	7648.6
137.09622	16135.3
137.13298	8577.2
137.98466	1665.1
139.07555	7101.0
139.11194	6757.3
141.09108	4984.3
143.08586	1944.8
145.10141	7490.8
147.08102	3120.7
147.11682	14322.5
149.09618	12666.4
149.13261	17324.5
151.07603	3881.9
151.11168	9352.5
151.1483	5417.0
153.05415	1581.2
153.09193	2111.0
153.12668	2179.8
157.10133	5296.7
159.11678	12646.3
161.09622	6478.3
161.13234	8644.9
163.07506	1866.3
163.11211	10850.6
163.14818	5296.3
165.09087	6857.8
165.12756	6435.0
167.10622	1952.7
167.14328	2433.0
169.12178	2867.3
171.11699	6076.2
173.09637	3490.4
173.13254	13471.7
175.07619	1932.2
175.11186	5581.0
175.1489	7996.4
177.0905	1864.2
177.12764	6497.0
177.16458	2713.1
179.10762	4099.4
179.14323	3800.7
181.0863	2181.0
181.12331	2201.5
183.11649	1961.5
185.13261	5614.8
187.14859	6265.6
189.09105	2816.2
189.12779	5191.2
189.16426	3989.5
191.10558	1824.9
191.14296	8874.0
191.17998	5933.6
193.12273	3808.8
193.15985	3094.9
196.12579	1645.1
197.13409	2457.0
199.11171	3962.2
199.14906	3905.9
201.12851	2333.1
201.16367	1978.1
203.10696	2598.5
203.14311	4654.8
207.13765	3882.8
209.1537	4805.3
210.15891	1711.7
211.14899	3544.4
213.12801	2868.9
213.16405	5668.7
215.1414	1889.6
215.18138	2295.4
217.12192	2680.8
217.19571	1954.1
219.13783	3456.4
221.15425	3629.8
223.14766	1869.1
225.16389	2121.3
227.14378	2055.2
227.18109	2653.5
229.1599	2452.1
229.19505	2398.2
231.1385	3095.7
231.17439	5604.2
233.15427	2331.9
233.1899	1973.1
253.19682	3599.0
263.14258	2872.0
271.1716	2415.1
271.20468	3633.8
287.23694	2001.6
289.1843	2823.4
289.21637	6365.6
305.24847	11172.3
311.20053	3508.5
311.23639	3912.1
314.16522	2127.8
329.21057	4829.3
329.24765	9019.5
329.28174	2793.0
347.08432	18187.6
347.17572	1793.8
347.21689	9235.9
347.25775	24674.0
347.29526	7056.8
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GH6
PEPMASS=347.257941
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -88.0526; sirius atomic difference: -4C, -8H, -2O; buddy atomic difference: -4C, -8H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GH6
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GH6
SCANS=101
ADDUCT=[M+H]+
EXACTMASS=346.25064110815003
FORMULA=N/A
SPLASH=splash10-053s-4921000000-a90326add122fd83dc0a
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
55.01877	7630.6
55.05515	22426.0
57.07082	14608.1
59.04988	5196.2
63.86906	3907.8
67.05483	33794.9
69.03446	5289.8
69.07053	58321.4
71.04998	11599.1
79.05486	35734.3
81.06653	5846.0
81.07042	485503.4
83.04994	8268.6
83.08615	58621.6
85.06536	52139.5
91.05486	15570.6
93.07034	162595.3
93.07628	9316.5
95.04955	8793.3
95.07957	4634.8
95.08137	6403.0
95.08593	407861.8
95.09227	10869.8
97.06528	23670.5
97.10164	60574.9
99.08101	7646.6
105.07015	100801.2
105.07681	8649.7
107.08585	175223.3
109.06511	74048.6
109.09386	10917.8
109.10145	207516.8
111.08063	91652.1
111.11719	25107.3
113.0602	16508.6
113.09624	18305.9
117.07052	9271.4
119.08566	98943.2
121.10128	214962.4
123.08067	21154.7
123.11692	93076.0
124.59318	4730.3
125.09609	32102.9
125.13941	5508.5
127.0753	6308.5
128.41478	4762.5
131.08553	56998.2
131.13632	4824.6
133.10117	114996.9
135.11679	154389.0
137.09595	29457.0
137.13277	22571.9
139.11176	33593.6
141.09113	6800.9
143.0851	12034.4
145.10117	73818.8
147.08044	6301.0
147.11688	97666.8
149.09602	18812.3
149.13242	84021.6
151.11172	56465.4
151.14764	11848.0
153.1273	7940.5
157.10123	16505.1
159.1169	66122.0
159.12895	7744.8
161.13231	76029.5
163.11166	12168.4
163.14803	59236.5
165.12772	14912.1
167.10628	14072.2
171.11693	21827.6
173.13254	76875.4
175.11179	6980.7
175.14819	54894.7
177.12741	21979.8
177.16344	26520.5
179.14276	14358.8
179.17952	25803.0
185.1319	29311.1
187.14787	89004.7
189.12827	7677.4
189.16382	99268.5
191.14319	39908.1
191.17949	57839.2
195.35912	6425.5
199.14766	40849.0
201.16356	117143.5
203.14404	9403.0
203.17976	75354.8
205.15866	60278.5
207.17418	27651.4
209.15376	58939.2
211.14754	7946.9
213.16283	29369.7
215.1795	42222.2
217.15852	10825.9
217.19543	12508.5
219.17432	114953.3
221.19118	9209.3
227.1795	34746.1
229.15825	10962.1
229.19611	9805.7
231.17401	9587.6
233.19031	12496.8
237.18504	21327.0
241.19458	14377.1
243.17448	8159.4
243.21033	6790.0
245.18916	8515.9
247.16878	19003.8
247.20488	9146.8
255.21027	10773.9
283.24164	47306.1
293.22601	24677.5
301.25244	57354.1
311.23636	33889.9
311.27271	14282.1
329.24756	84426.9
329.28436	52572.2
347.25793	181982.3
347.29468	69080.7
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GH7
PEPMASS=347.257971
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -88.0525; sirius atomic difference: -4C, -8H, -2O; buddy atomic difference: -4C, -8H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GH7
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GH7
SCANS=102
ADDUCT=[M+H]+
EXACTMASS=346.250670929282
FORMULA=N/A
SPLASH=splash10-0a4s-4912000000-ce51c3b7e4c076dcd559
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
55.05445	5128.4
57.07013	17079.9
57.07272	1105.1
59.04948	1031.3
61.47208	618.7
62.99409	628.2
67.05418	11975.4
67.05727	692.4
69.03357	1103.2
69.06996	10518.2
70.21535	1371.2
71.04928	1462.7
71.08549	13892.6
73.02844	1030.9
79.05441	2967.5
81.06975	19044.6
81.07415	656.5
82.0735	754.8
83.04912	1519.1
83.08531	5869.1
83.7711	677.0
85.0285	840.4
85.06482	3947.1
85.10099	10805.1
87.04397	1355.9
89.05956	48361.7
91.05405	6137.5
93.06978	14051.3
95.04935	1382.9
95.0854	23232.9
97.06487	3190.8
97.10135	4536.3
99.04411	1529.4
99.08016	744.5
101.05967	1716.1
103.03918	1538.4
105.06959	7655.8
107.07027	3744.1
107.08526	14494.3
108.38746	663.1
108.78737	641.7
109.0648	7624.3
109.10105	59709.0
110.10457	1666.0
111.08049	3697.4
111.11664	5278.4
113.05952	1562.1
116.19033	687.5
117.06979	832.0
119.08539	11214.6
121.06498	3474.7
121.10094	15087.6
122.10387	604.4
123.08024	8230.6
123.11661	5383.2
125.09633	4117.7
127.07553	4085.2
130.0864	2685.0
131.08528	5524.0
133.08597	5750.6
133.10085	13507.4
133.10957	901.6
135.08058	3697.3
135.11671	11038.5
137.09596	26164.5
137.13216	1578.7
139.07478	897.5
139.11273	775.3
141.09114	809.9
143.08574	3223.6
145.10081	8210.2
147.11659	16349.3
147.12656	926.0
149.09618	1494.2
149.13217	9207.7
150.13748	852.3
151.09668	16185.3
151.11186	19787.4
151.12297	1172.7
151.14766	632.4
151.38406	658.1
153.09085	1696.4
155.08655	803.1
155.10716	699.9
156.22302	609.9
157.1013	2871.9
159.11662	21884.5
160.12115	1158.7
161.09709	1171.0
161.13237	7837.2
163.11217	3764.0
163.14844	2805.5
165.12701	6641.0
167.41592	608.1
169.10104	674.3
171.11778	1591.2
173.13243	9096.6
174.12718	8456.1
175.11194	2955.6
175.14774	7533.8
177.12677	5554.1
177.16405	1448.0
181.12254	2653.9
183.11748	2965.5
185.13254	7159.2
187.14818	5782.9
188.15195	783.3
189.1277	1470.5
189.164	5800.6
191.1432	3061.6
193.12257	1390.8
193.15887	4820.2
195.11694	967.1
195.13765	1414.0
197.13383	720.4
199.14856	2986.2
201.12711	1698.1
201.16426	4043.3
203.14299	5191.0
203.17902	956.1
207.1391	2502.7
207.17482	1132.7
209.13312	1036.2
211.14839	1319.5
213.16447	3047.6
215.17996	3724.4
219.1386	1369.7
221.15359	9961.7
223.14778	786.4
225.16406	902.1
227.17961	1622.0
235.16942	1692.9
235.83015	764.1
237.1646	737.3
241.15855	775.3
241.21558	14134.3
251.1797	2392.1
263.20154	714.0
269.19165	1492.0
283.24286	1309.3
293.22598	7932.8
301.25528	1071.4
310.34848	1021.4
311.23581	12927.6
312.24106	1612.7
329.24664	33935.5
329.28412	1413.9
330.25006	4789.1
346.23822	934.8
346.34912	1078.4
347.17215	1258.6
347.25708	41531.3
347.29913	1333.5
348.25598	5301.4
348.29459	2694.9
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GH8
PEPMASS=347.25819
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -88.0523; sirius atomic difference: -4C, -8H, -2O; buddy atomic difference: -4C, -8H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GH8
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GH8
SCANS=103
ADDUCT=[M+H]+
EXACTMASS=346.25088954258104
FORMULA=N/A
SPLASH=splash10-0002-4913000000-e0bddb8692ac60f7e38d
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
50.58634	912.6
51.23582	814.7
52.43253	881.9
53.49775	947.1
54.163	941.6
55.01834	3832.9
55.05476	3114.2
55.36063	992.1
57.03394	2784.6
57.07039	16594.9
66.77327	1010.7
67.05461	13567.6
69.03384	1349.4
69.07029	7868.0
70.06506	1041.6
71.04945	2336.6
71.08588	4708.7
79.05437	7449.7
80.74872	1067.0
81.0701	19410.0
81.07462	1865.3
83.04935	3584.3
83.08585	5386.9
85.02855	1490.3
85.06513	1601.9
85.10095	1276.3
91.05421	10203.3
93.07001	14594.6
95.04937	4596.3
95.08555	19012.0
97.06489	3173.3
97.10121	3113.2
99.04428	2936.5
99.08046	1179.9
101.02345	4370.2
105.06989	12493.1
105.23298	1013.4
106.04025	1060.5
107.049	5181.1
107.08549	11882.3
109.06478	2634.6
109.10118	9705.2
111.04402	10006.9
111.08022	2908.1
113.09624	1335.7
115.89082	1165.0
117.06988	6443.4
119.08581	10466.6
121.06474	5422.3
121.10114	13150.9
123.08063	4490.5
123.11692	3802.4
125.05967	3331.5
125.09632	4462.1
127.11143	6562.0
129.05496	1745.6
129.06953	2743.3
131.08537	10163.0
131.49146	1069.6
133.06467	3417.5
133.10129	8868.9
135.08083	7470.5
135.08942	1583.1
135.11674	7423.6
137.06026	2087.1
137.09636	3018.5
137.13312	1450.4
139.0751	2437.0
139.112	2146.1
141.12755	3084.7
143.08551	4478.9
145.065	1519.9
145.10098	12696.5
147.08049	3263.0
147.11685	7516.7
149.0961	4436.8
149.13252	2623.7
151.076	2463.5
153.054	1592.8
153.09108	5932.6
155.08595	1621.3
157.10146	5096.9
159.08055	1348.5
159.11699	5511.9
161.09624	3977.0
161.13303	4640.9
163.07506	1713.3
163.11238	2930.1
163.14827	3531.1
165.09091	3194.4
167.08569	1305.2
167.10698	6899.8
167.75827	1100.4
169.10094	2358.2
169.15894	1346.2
171.11679	7565.8
173.09641	3437.9
173.13226	3024.0
175.11172	1597.6
175.14854	4459.6
177.091	1181.2
177.12807	1474.3
177.16432	1647.0
179.14246	1513.6
181.08635	1662.0
181.10219	1642.4
181.15854	1230.9
183.11693	1761.6
185.09621	1624.4
185.13284	5675.3
187.11205	4354.0
187.14783	2239.8
189.12799	3906.9
189.164	3515.2
191.10703	4089.3
193.15892	3997.7
195.10045	1424.8
199.14909	2069.3
201.12744	1107.5
201.16367	2699.4
203.1062	1776.9
203.14322	3182.8
205.12227	4019.2
207.13753	1230.3
207.17433	1637.0
213.16423	1492.5
215.18036	2034.7
217.01778	3088.2
227.144	2190.3
227.17941	2029.4
231.13828	1509.0
231.17453	4466.8
231.21053	9237.4
259.02975	2607.4
269.22748	3728.0
273.18442	3306.6
277.0401	2003.4
283.24216	3183.3
287.02414	4591.2
293.2262	2626.6
301.2515	5660.4
311.23807	4646.8
319.2645	4187.5
329.21191	1335.0
329.24765	19159.5
329.28308	2325.9
347.18369	61146.8
347.25626	29956.2
347.29092	2179.4
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GH9
PEPMASS=347.258247
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -88.0523; sirius atomic difference: -4C, -8H, -2O; buddy atomic difference: -4C, -8H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GH9
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GH9
SCANS=104
ADDUCT=[M+H]+
EXACTMASS=346.25094712899204
FORMULA=N/A
SPLASH=splash10-0592-3902000000-35d8ff4bb3ac71d6ccca
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
63.38231	917.4
67.0547	2703.7
69.07004	2462.3
71.08579	1739.0
81.07001	4019.9
83.08559	1959.5
85.06478	1287.1
93.07005	1877.0
95.08544	5113.5
97.06486	2856.5
99.08069	1747.8
99.60352	970.1
105.07002	1606.9
107.08539	3726.5
109.06487	3679.1
109.10124	3700.9
119.0859	1392.3
121.06476	2730.2
121.10098	3657.5
121.26556	1111.3
123.11677	11561.3
133.10117	3297.2
135.11681	2522.2
137.132	1532.4
139.1113	1265.7
145.1013	2092.6
147.11702	2831.6
149.09598	1082.3
149.13269	1640.0
151.11209	1326.0
157.10065	1153.3
159.11743	1775.8
161.1331	1696.1
163.11197	7848.8
163.14771	3335.5
165.1274	3486.2
173.13237	1200.8
175.14809	1823.3
185.13406	1062.9
191.14337	1367.6
191.17967	1226.7
193.21957	993.6
199.14896	1311.6
203.14339	1325.5
207.17357	1722.3
229.21335	1180.8
233.15417	1449.9
315.23254	1439.1
329.28442	2462.7
347.2045	946.8
347.21799	1155.2
347.25681	9091.8
347.29507	4256.4
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GHA
PEPMASS=347.258586
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=27.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -88.0519; sirius atomic difference: -9C, -8H, 2N; buddy atomic difference: -4C, -8H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GHA
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GHA
SCANS=105
ADDUCT=[M+H]+
EXACTMASS=346.25128589
FORMULA=N/A
SPLASH=splash10-0002-0669000000-19263d7770ee0112cdbf
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
93.06783	24.0
95.08486	27.0
109.09995	47.0
111.11523	22.0
118.0652	21.0
119.08541	27.0
125.08723	23.0
133.0995	33.0
147.11296	22.0
149.09464	40.0
152.15018	27.0
153.09428	33.0
159.11784	65.0
161.13506	17.0
162.13379	56.0
169.16075	32.0
171.11455	30.0
173.13075	16.0
183.11269	64.0
186.13593	25.0
189.16125	22.0
191.14914	29.0
199.14482	26.0
203.18449	37.0
205.15007	19.0
206.108	23.0
208.13628	29.0
213.16719	49.0
215.17435	21.0
216.18347	56.0
225.22377	25.0
226.16219	18.0
233.1489	19.0
239.01367	28.0
239.1346	25.0
241.19142	20.0
243.20897	24.0
247.16948	33.0
249.06918	20.0
253.1949	38.0
255.20769	20.0
257.21603	30.0
269.16629	28.0
269.21533	41.0
270.20651	16.0
275.19733	17.0
275.27545	22.0
283.22714	29.0
301.24075	34.0
303.26291	37.0
304.26105	43.0
327.19974	40.0
329.0816	22.0
329.24908	93.0
329.289	18.0
331.26318	88.0
345.20081	19.0
345.23685	21.0
346.25412	42.0
346.32196	75.0
347.1861	19.0
347.25842	219.0
347.29404	23.0
348.2579	96.0
349.1756	18.0
350.02768	28.0
350.17773	27.0
359.08252	26.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GHB
PEPMASS=347.258807
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -88.0517; sirius atomic difference: -4C, -8H, -2O; buddy atomic difference: -4C, -8H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GHB
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GHB
SCANS=106
ADDUCT=[M+H]+
EXACTMASS=346.251506923137
FORMULA=N/A
SPLASH=splash10-0002-4946000000-377e3fd161013095d644
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive HF-X
IONIZATION=ESI
CHROMATOGRAPHY=LC
52.94804	787.4
53.03936	1841.4
53.41963	773.7
55.01859	1360.5
55.05499	15242.7
57.03423	10808.8
57.07062	21968.3
58.0375	939.5
58.06574	923.5
59.04982	5015.1
59.06119	992.2
59.28357	786.8
60.01657	737.2
62.21033	656.9
62.98244	3625.6
65.03928	1678.8
67.05492	34833.9
67.52971	901.3
68.05833	1255.3
69.03419	3044.1
69.07057	36094.8
69.36634	790.6
70.06588	1461.7
70.07384	1931.3
71.0498	6788.5
71.08621	15983.9
72.64533	865.0
73.02901	1000.8
73.06538	1996.1
75.61853	783.5
75.73028	807.5
77.26847	777.6
79.05487	13448.9
80.05798	967.4
81.03399	1102.2
81.07049	66605.3
82.07372	3283.0
83.04969	5686.1
83.08612	32669.4
84.0894	2615.0
85.02901	891.0
85.0654	10102.6
85.10178	9331.8
87.04456	3517.2
89.06026	48395.6
90.06346	2579.6
90.97704	1448.3
91.0547	11808.3
92.05804	1100.9
93.0704	33737.2
94.07383	1950.4
95.04962	6905.5
95.08603	86845.8
96.08932	6423.7
97.06525	16517.0
97.0982	1276.8
97.10165	23420.6
98.06853	1208.2
98.10485	1444.8
99.0444	7751.8
99.08092	6716.8
101.05732	793.2
101.06018	8459.4
103.03916	898.8
105.0703	17162.4
106.07359	1814.8
107.04924	2086.6
107.07051	3387.2
107.08591	43544.7
108.08913	2717.9
109.02875	1041.2
109.06515	17528.8
109.10156	67447.9
110.10484	4786.1
111.04451	4749.9
111.0808	13582.8
111.11717	10491.3
112.08399	982.8
112.12045	925.7
113.06008	8244.5
113.09626	3110.0
115.03891	1230.5
115.07578	5265.0
116.44154	717.6
117.05485	1118.3
117.07019	4063.9
119.08578	24887.0
120.08887	2160.8
121.0651	7180.0
121.10143	67017.2
122.1048	5893.7
123.04411	3093.4
123.07596	1359.4
123.0807	23547.7
123.11707	42191.2
124.08406	1466.0
124.12012	3058.7
125.05569	871.2
125.05992	9645.5
125.0963	11797.3
125.13264	3167.3
126.77967	737.6
127.07557	4120.9
127.11181	1694.5
127.16	754.0
129.05478	1305.0
129.06993	1800.9
129.09114	2465.6
130.08633	1799.9
131.07019	991.8
131.08047	861.8
131.08571	12512.6
132.08917	1421.0
133.06485	2363.2
133.08601	8372.5
133.09576	1647.4
133.10129	31093.2
134.05997	1903.5
134.08955	761.8
134.10449	3327.1
135.08055	10642.8
135.11693	55838.3
136.08371	1041.7
136.12021	6339.7
137.05977	6362.8
137.09616	26923.1
137.1326	23657.9
138.09935	2694.9
138.13576	2122.7
139.07549	6108.4
139.11186	8744.0
141.05458	804.3
141.06989	930.6
141.09087	4456.9
141.12721	1753.6
143.07047	1423.4
143.08548	3490.0
143.10678	1816.5
144.08893	1240.7
145.06461	1647.0
145.10123	15199.0
146.10446	2276.5
147.0806	5750.2
147.11693	27887.3
148.12013	3362.7
148.22261	793.5
149.05948	907.2
149.0963	12323.9
149.13258	36828.6
150.0994	1158.6
150.13606	4082.1
151.07555	10450.4
151.09657	51647.5
151.11169	16254.1
151.14832	8448.4
152.09964	1725.8
152.11494	1483.5
153.05464	1812.5
153.091	5933.3
153.12747	5606.4
155.07062	1836.7
155.08549	1696.3
155.10689	6516.0
157.086	1680.9
157.10133	6186.7
159.08026	2540.4
159.11687	16154.4
159.23897	759.5
160.12022	1410.2
161.09628	6805.8
161.13257	20881.4
162.09959	1025.7
162.13557	2122.7
163.07497	3260.6
163.11174	11113.8
163.14813	27225.1
164.15109	4205.0
165.091	6388.8
165.12737	10457.0
165.16418	4353.6
167.07069	2000.6
167.08447	747.3
167.1067	4835.8
167.14296	4122.2
169.08607	7124.7
169.10118	2829.9
169.12219	1880.0
171.08038	1000.3
171.10236	1146.8
171.117	7755.8
173.09619	4252.8
173.13254	13805.8
174.13585	2059.1
175.07523	805.8
175.11185	7274.7
175.14819	14974.8
176.11514	1790.2
176.15146	2093.6
176.2131	912.0
177.0912	4166.0
177.12744	10817.3
177.16385	22029.6
178.16725	2370.5
179.07063	1121.0
179.1066	7806.6
179.14316	9014.6
179.17078	779.4
179.17937	2924.6
181.08594	1696.4
181.10138	2037.6
181.12247	5537.4
181.15837	2613.0
183.0806	1575.7
183.10182	1813.1
183.11699	3061.3
183.1378	1613.4
185.08093	1033.2
185.09595	2208.3
185.13275	6905.2
187.07568	930.5
187.1118	4053.3
187.14807	10554.9
188.1517	1412.4
189.09138	1575.6
189.11259	970.2
189.12743	5367.2
189.16394	11072.2
190.13087	1381.9
190.16719	1078.8
191.0695	1146.1
191.10672	3764.6
191.1431	6533.1
191.17941	10944.0
192.18318	1725.5
193.08534	839.9
193.12247	7675.9
193.15878	6657.4
193.19492	1703.5
194.12546	858.6
194.16199	1035.4
195.10094	1123.6
195.11684	1611.4
195.138	4382.8
197.13246	3450.3
197.15405	904.9
197.18939	957.8
199.11186	1871.6
199.14832	4688.3
200.15086	1010.4
201.09119	1244.8
201.12732	4074.0
201.16371	7621.8
202.16705	746.1
203.10641	1870.8
203.14328	4893.1
203.17952	8425.3
204.18291	1609.5
205.0853	1322.5
205.12279	3678.1
205.15913	5815.0
205.19489	5504.5
206.16273	1083.9
206.1985	790.1
207.10132	1203.4
207.11723	1558.3
207.13838	6731.4
207.17433	4665.8
209.11705	1104.3
209.13226	2268.0
209.15392	3927.9
209.87769	2489.9
209.88792	1456.7
210.13692	805.3
211.11137	1195.0
211.1324	1254.6
211.14781	2539.9
211.16928	1007.4
213.12708	2106.4
213.16429	3676.9
213.18471	1251.5
215.10683	1658.5
215.14252	1681.0
215.17964	4722.6
217.08635	1049.2
217.12201	1881.1
217.1584	3841.1
217.19507	4949.1
219.13792	3515.9
219.17468	5744.9
219.21083	7766.9
220.21405	1135.4
221.11766	856.2
221.13283	2272.1
221.15387	8480.3
221.18997	5665.7
222.15694	2085.4
223.11266	1116.0
223.1483	1613.0
223.16956	4096.0
223.20567	1444.2
225.12646	889.1
225.16382	2239.7
227.10623	1456.7
227.14301	1810.8
227.17963	1339.4
229.12212	2155.8
229.15947	1693.2
229.1955	5994.5
230.19807	1153.7
231.13881	1029.2
231.17403	1957.9
231.21075	2519.4
233.11688	1170.8
233.13004	1038.7
233.15384	1206.2
233.19031	5641.2
233.22665	1970.9
235.05186	2206.1
235.13301	1189.1
235.14836	1853.6
235.16933	9570.1
235.20544	6433.0
237.12708	1504.6
237.1638	1208.8
237.18538	3988.4
237.22104	5728.0
238.2243	1322.7
239.17915	1380.1
241.12103	921.7
241.15842	1104.7
241.19543	1545.7
243.17419	1399.5
243.21062	1664.0
245.13177	905.8
245.15218	1434.3
245.18961	2250.4
245.22662	2855.4
246.13942	830.9
247.13193	1629.9
247.16888	3574.3
247.20593	6254.5
248.20866	1096.2
249.16425	1004.3
249.18504	11798.7
249.22113	3849.6
250.18793	1659.5
251.12788	1090.6
251.14224	1764.8
251.20052	4181.0
253.19489	872.0
255.13773	1515.5
255.17401	1543.4
256.17877	971.3
257.1897	1063.0
257.22549	1479.0
259.14761	839.2
259.16956	1677.2
259.20563	2150.9
259.24161	1463.7
261.1272	964.2
261.14807	1090.2
261.16306	1142.2
261.18423	2435.5
261.22086	2450.5
263.14243	1010.9
263.20078	11243.3
263.2366	2738.4
264.20346	2302.4
265.15836	965.4
265.1795	1375.6
265.21643	8674.3
266.21884	1571.1
269.11615	1166.8
269.15292	1502.9
269.2265	1786.7
269.24747	7449.1
270.2518	1133.8
271.13223	1084.1
271.16876	1531.2
271.20587	935.7
271.24194	2344.4
273.16437	1702.8
273.18442	3387.1
273.22137	3005.1
273.25726	3634.7
274.26215	1337.3
275.17889	813.1
275.19989	1727.1
275.23636	1542.6
277.18005	1064.3
277.21625	11039.7
277.25177	929.4
278.22009	2149.4
279.23166	8561.2
280.23492	1500.4
281.22668	939.9
283.19159	940.2
283.24136	1529.6
284.2941	1279.9
285.22012	1313.8
285.2583	1136.6
287.12714	1620.3
287.1637	1567.5
287.17944	1878.8
287.19974	1918.9
287.23611	4325.4
287.27319	1493.6
288.15091	967.5
288.23279	2895.9
289.14178	1474.3
289.15863	1713.4
289.17834	1828.2
289.1955	1687.3
289.21573	1644.0
289.25342	3600.7
291.11566	1637.1
291.13803	1003.4
291.23178	123218.9
291.26855	6452.7
292.23532	24804.9
292.27255	1105.1
297.22153	1511.2
297.24173	1400.8
298.3092	1244.9
299.23645	3445.9
299.27277	1292.6
301.25424	3715.3
301.2886	1895.4
302.25623	968.9
303.23087	1519.8
303.26794	3369.7
305.15381	1109.6
305.19067	1632.6
305.2478	3862.5
305.2836	1090.1
307.26288	1905.0
311.14862	1344.6
311.23657	2557.1
311.27264	2809.0
313.19397	853.1
313.21558	1424.1
313.25186	2489.3
315.15732	1526.5
315.19412	2686.7
315.23141	8584.5
315.25266	6811.8
315.26944	932.8
316.23428	1079.4
316.25623	1393.8
317.21265	1517.8
317.24722	18622.6
317.28201	1615.6
319.26312	71165.2
319.2984	3982.5
320.26642	15625.9
320.29858	1041.5
321.27887	1514.7
327.23129	1455.4
327.26807	3952.6
328.23312	846.7
328.26974	1528.0
329.19235	1287.9
329.20984	1485.1
329.24799	19535.2
329.28375	16749.2
330.24988	3349.4
330.28564	3181.0
331.17123	1335.4
331.22794	1194.1
331.26331	13129.3
331.29871	1630.2
345.18573	1400.1
345.22211	827.6
345.24207	9037.3
345.27921	29443.2
345.31549	6965.8
346.13022	1579.1
346.168	1905.4
346.22369	3387.3
346.24341	6719.0
346.28082	22630.8
346.31226	5738.5
346.33154	2875.8
347.08258	5469.1
347.10913	1550.3
347.14703	5973.4
347.16345	3731.5
347.18268	6290.9
347.20038	12120.0
347.21927	8844.4
347.23877	13407.1
347.25739	163933.3
347.29404	145144.5
347.33212	7142.3
348.0871	1320.6
348.14734	3628.3
348.18225	1939.7
348.2027	1569.7
348.26053	38927.9
348.29645	35181.4
348.32684	4473.7
349.08795	970.9
349.12408	3805.4
349.16107	7323.0
349.17987	3532.7
349.19812	3938.5
349.21902	11161.1
349.23526	2707.8
349.27362	42048.9
349.30939	13083.1
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GHC
PEPMASS=347.259185
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -88.0513; sirius atomic difference: -4C, -8H, -2O; buddy atomic difference: -4C, -8H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GHC
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GHC
SCANS=107
ADDUCT=[M+H]+
EXACTMASS=346.251885164449
FORMULA=N/A
SPLASH=splash10-0002-3947000000-31b0e28677bbbf702acf
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive HF-X
IONIZATION=ESI
CHROMATOGRAPHY=LC
51.70432	874.5
53.00294	899.0
53.0394	1533.6
53.70285	910.5
53.74788	814.1
55.01862	1227.3
55.05499	16978.3
56.0583	815.4
56.29842	1128.9
57.03425	3194.9
57.07064	23083.9
58.07403	812.2
59.0499	4030.5
60.14663	743.3
62.98237	1425.6
67.053	1700.5
67.05495	29146.8
67.53294	891.5
68.05825	1155.3
69.03421	3152.5
69.0706	37599.1
70.07401	1543.1
71.04987	5837.3
71.08626	12451.3
72.08958	1303.8
73.029	1305.0
73.06544	2117.8
74.45541	1275.1
76.77163	818.7
77.03923	1274.9
79.05489	13979.9
81.07053	59813.8
82.07384	2190.3
83.0498	5780.6
83.08614	28916.3
84.05292	858.3
84.08946	1970.1
85.02892	2827.8
85.06538	11505.1
85.10181	8221.9
87.04456	2757.2
89.06031	5399.2
90.74355	773.6
90.97715	1395.5
91.05478	9784.9
93.07044	32433.6
94.07376	2364.5
95.04974	7669.6
95.08607	78913.8
96.08949	4814.5
97.06531	16552.9
97.09817	1135.1
97.10168	22995.9
98.10505	1527.8
99.04461	7562.1
99.08094	5953.0
101.05688	1165.3
101.06022	7292.2
103.03939	931.5
103.07597	884.3
105.07037	16412.2
107.04954	2046.5
107.08598	37086.9
108.0892	3232.6
109.06522	11804.4
109.10158	61238.9
110.06834	837.8
110.10487	3877.5
111.04436	7390.4
111.08083	14592.8
111.11722	10462.8
112.04778	981.0
112.08401	1594.6
113.06017	9317.8
113.09653	2337.0
114.06337	1012.5
115.03924	2299.8
115.07568	4852.6
117.05491	9297.2
117.07017	5322.2
119.08125	1538.1
119.08584	26098.6
120.08906	2119.2
121.06525	6837.6
121.10146	59431.2
122.10464	4583.5
123.04475	1831.9
123.08078	18956.9
123.1171	36193.1
124.08402	1255.9
124.12048	3038.0
125.05997	7047.9
125.09635	9842.4
125.13296	1529.0
127.07552	2530.0
127.11189	3435.5
129.05478	2040.9
129.0699	4460.0
129.09093	2509.5
131.07045	1563.6
131.08575	12943.4
132.08891	1245.3
133.06474	3515.6
133.08601	1677.6
133.10133	38238.8
134.10493	4336.3
135.04404	1157.8
135.08061	11673.5
135.11694	42795.7
136.08398	1266.8
136.12019	3470.8
136.30293	767.5
137.05974	4949.3
137.09624	18631.9
137.13264	17019.6
138.09161	1076.6
138.09964	1933.9
139.03914	997.1
139.07544	9051.9
139.11186	7144.8
141.09113	3373.3
141.12749	1551.2
143.07056	1751.6
143.08571	5399.9
144.08887	1136.7
145.06514	983.4
145.1013	18304.5
146.10454	1441.7
147.08051	9575.2
147.11697	26041.6
148.12029	3400.9
149.02353	1383.5
149.05977	1457.2
149.09627	11698.1
149.13264	30713.1
150.09955	786.9
150.13596	2977.8
151.0755	8698.3
151.09648	2279.3
151.11185	13120.9
151.14825	9614.5
152.1154	930.8
153.05476	1273.4
153.09123	7791.3
153.12756	5164.6
154.13069	914.4
155.0703	1106.6
155.08582	2250.2
155.10684	2759.0
157.08578	2247.7
157.10135	7634.1
157.12245	1664.5
159.08063	2946.9
159.11694	15977.6
160.12015	1897.1
161.05963	1672.0
161.09625	8111.1
161.12506	1366.8
161.13261	24833.3
161.13989	1833.0
162.13596	2634.4
163.07523	2073.5
163.11198	11985.9
163.14816	20785.5
164.07825	1143.8
164.1149	1509.9
164.15157	3175.1
165.09117	8320.2
165.12759	9665.2
165.16379	6403.5
166.09445	914.1
167.06941	741.8
167.1067	9013.6
167.14311	2583.9
169.08617	6228.4
169.10141	5538.7
169.1223	1260.5
170.08932	817.2
171.08041	1443.1
171.10188	1204.5
171.11703	8209.2
172.12042	1328.9
173.0961	4906.4
173.13269	18252.8
174.09998	952.4
174.13597	2267.5
175.07562	2584.4
175.11185	8016.9
175.14821	18482.1
176.11549	1346.0
176.15146	2912.5
177.09123	3425.9
177.12752	9392.6
177.16396	15099.5
178.13069	1404.5
178.1675	2042.0
179.07066	1383.0
179.1069	16828.5
179.14316	6862.3
179.17957	1870.5
180.11005	1491.9
181.08656	1418.1
181.10117	1554.8
181.12296	4263.2
181.15865	2299.3
183.10223	1312.2
183.1172	4356.8
184.11993	862.7
185.08066	1421.1
185.09622	2857.6
185.13254	9588.3
186.13602	1105.4
187.07518	896.7
187.11182	3707.2
187.14813	12789.4
188.15172	1928.9
189.09128	2708.9
189.12772	7726.6
189.16399	15629.0
190.09468	941.3
190.13052	1364.5
190.16743	2794.1
191.07024	1372.7
191.10683	3381.2
191.14305	5386.8
191.17953	11129.2
192.18323	1247.2
193.08583	2052.7
193.1011	1551.5
193.12245	7372.2
193.15886	5585.0
194.12628	1217.3
195.10132	1520.5
195.11713	3263.8
195.13803	3894.8
195.17471	2373.2
197.09613	1223.7
197.13287	4546.2
199.11195	3975.1
199.14838	5955.0
201.0909	2008.2
201.12785	5285.0
201.16368	8916.9
203.06944	807.0
203.10672	2796.8
203.14345	6318.3
203.17975	11146.1
204.14606	1243.7
204.18275	1893.7
205.12259	2916.7
205.15889	4714.7
205.19524	4931.2
207.10132	1285.3
207.11726	1614.3
207.13818	8135.3
207.1743	3551.1
209.09636	1364.4
209.11754	1097.6
209.13306	4296.4
209.15367	3460.3
209.19016	841.3
210.15813	985.2
210.80544	2197.4
211.11142	2392.6
211.14844	4502.2
213.12762	2602.4
213.16385	5680.4
213.185	1073.2
215.10719	1155.2
215.12811	1216.8
215.14346	2067.9
215.17934	4877.0
217.08594	1258.1
217.12248	2270.1
217.15923	4485.6
217.19537	5915.9
218.19897	1964.0
219.10236	1432.7
219.13811	4906.4
219.17447	4853.1
219.21082	4474.9
220.21417	1686.9
221.0966	957.7
221.1176	1089.1
221.13313	2496.5
221.15372	13099.8
221.19049	3869.7
222.15672	1148.2
223.11182	1254.7
223.13425	842.2
223.14828	2921.8
223.16875	4658.8
225.09073	1288.4
225.12796	1115.0
225.16386	2690.2
227.10704	2346.3
227.14308	4017.6
227.17967	2289.5
229.12219	2339.8
229.15863	2670.9
229.19536	2926.3
231.13779	2586.3
231.17506	4119.9
231.21078	4367.1
233.11668	1446.0
233.13232	1433.1
233.15387	3142.8
233.19019	3881.8
233.22665	2029.1
235.05206	1761.0
235.11148	829.0
235.1333	1241.7
235.14819	1259.1
235.1693	12336.0
235.20601	2836.8
236.17224	2308.5
237.12724	1811.5
237.1494	1489.8
237.16362	2394.9
237.18478	3823.6
237.22137	2855.3
239.10599	1082.1
239.14267	1405.4
239.17978	2794.7
241.12244	1189.1
241.15834	2330.1
241.19508	2687.9
241.21584	1113.2
243.10188	1175.8
243.13803	1800.1
243.21056	1909.3
245.11707	979.0
245.13203	1378.3
245.15384	1990.1
245.18988	2956.3
245.22624	1417.6
247.13326	863.1
247.14766	1974.8
247.16936	2936.5
247.20551	4870.5
248.17177	1186.8
248.20833	838.0
249.12785	1116.1
249.14824	1032.7
249.16341	1043.4
249.18494	15623.3
249.22195	1732.6
250.18834	2760.7
251.14345	1854.4
251.1642	1676.9
251.17859	1691.4
251.20049	3053.2
253.1586	1331.3
253.19623	891.0
255.13828	1728.8
255.17438	1341.3
255.2106	1831.6
256.17697	966.0
257.15356	1934.0
257.19031	1869.0
257.22687	1122.9
259.13394	1100.0
259.14862	1432.7
259.16913	2088.8
259.20566	3010.2
259.2424	2316.3
260.15594	1558.4
260.24493	1059.1
261.12695	1066.1
261.14795	821.8
261.16321	1937.1
261.18533	4033.1
261.22144	2739.2
263.20068	52561.5
263.2356	1652.8
264.20407	10147.4
265.12231	1313.7
265.17996	1502.8
265.21692	4378.0
269.11758	916.7
269.15399	1740.3
269.22665	3020.4
269.24744	3700.4
271.13254	1493.1
271.1687	2322.2
271.20551	3134.6
271.24203	3573.7
273.11264	1161.6
273.14871	1563.1
273.16428	1114.7
273.18607	2157.4
273.22119	3238.9
273.25812	8010.1
274.15179	783.0
274.22473	839.5
274.26147	1182.2
275.12738	1959.2
275.14374	2161.0
275.1792	1315.8
275.20096	2662.8
275.23697	3609.9
275.27338	1359.9
276.14908	888.1
277.15891	2086.6
277.17978	1510.7
277.19839	1254.6
277.21628	14572.5
278.2197	3481.8
279.23218	9353.3
280.23557	1704.1
283.15326	1114.3
283.17017	1017.5
283.19016	1826.3
283.24268	1161.9
285.22134	2258.2
285.2576	3126.4
287.12738	1361.8
287.14441	1082.9
287.16403	2617.7
287.18082	1085.5
287.20016	2491.3
287.23703	8682.8
287.27423	2006.7
288.23935	1143.6
289.10574	1124.6
289.14212	1749.8
289.1593	1576.4
289.17938	1146.0
289.19531	2441.8
289.21527	1510.5
289.25211	5196.1
291.07806	2397.3
291.11838	1262.2
291.13864	1202.1
291.15756	1069.4
291.1749	2009.7
291.1937	1396.2
291.21542	948.6
291.2316	6245.9
291.26828	4516.7
292.23636	1380.8
293.24673	885.4
297.18515	1123.2
297.22125	3358.7
297.23962	1040.0
298.3107	1998.2
299.20023	1034.6
299.23679	3479.8
299.27319	1157.2
301.21613	1133.0
301.25253	2903.7
301.28918	1626.2
303.1745	1457.5
303.23141	998.2
303.26794	7548.2
304.12662	1011.2
305.13562	1517.1
305.15463	1124.3
305.19168	1768.9
305.20978	1266.7
305.22845	1277.9
305.24701	4227.2
306.25101	1076.0
307.11615	996.0
307.26285	2456.0
311.23669	1995.2
311.27353	2441.8
313.17978	1537.4
313.21689	2296.5
313.25229	3544.4
314.21103	1127.6
315.12177	991.9
315.19559	3298.1
315.23245	21844.3
315.25134	1900.6
315.26816	2622.5
316.2359	4515.0
317.19159	1375.6
317.21259	1988.1
317.24756	16676.3
317.28244	1886.2
319.26318	92161.9
319.2981	2681.7
320.26678	21357.9
320.29861	1103.2
321.22125	1793.8
321.27747	3703.8
327.23306	1882.9
327.2684	3252.8
327.30521	1571.4
328.23349	1368.4
328.27017	3524.6
329.17371	1594.5
329.19211	1336.5
329.21063	1910.8
329.22858	724.1
329.24783	15172.9
329.28342	11955.8
329.31885	1484.6
330.25171	4530.3
330.28622	2795.6
331.22748	1951.7
331.26328	26642.6
331.29865	1435.5
345.186	1162.4
345.22318	1853.4
345.24268	12423.1
345.27893	38967.1
345.31519	9703.6
346.08905	1224.7
346.13065	1903.2
346.16846	1189.4
346.18716	2072.1
346.2243	2771.6
346.24414	9865.3
346.28134	27071.8
346.31146	13380.2
346.34857	1786.8
347.0845	5936.3
347.10794	1218.5
347.14801	5699.3
347.1637	4328.1
347.18301	9193.5
347.20093	16403.6
347.2196	7790.1
347.23868	17658.8
347.25784	199624.2
347.29428	104300.4
347.32895	9536.4
348.08719	1075.3
348.14651	1920.2
348.18243	2726.9
348.20496	3606.4
348.26111	47312.3
348.2966	27042.3
348.327	4843.4
349.12375	4279.4
349.15952	7374.3
349.18353	5908.0
349.19864	3834.6
349.21652	14323.1
349.23526	5234.1
349.27359	86342.4
349.30902	16418.6
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GHD
PEPMASS=347.268744
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=76.6667
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -88.0418; sirius atomic difference: -5C, -8H, 2N, -3O; buddy atomic difference: -5C, -8H, 2N, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GHD
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GHD
SCANS=108
ADDUCT=[M+H]+
EXACTMASS=346.261444363877
FORMULA=N/A
SPLASH=splash10-0f6t-4059000000-f79bceab8eda40b58631
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Orbitrap Exploris 240
IONIZATION=ESI
CHROMATOGRAPHY=LC
65.03689	2107.4
65.03752	5349.5
65.03815	8978.2
65.03878	10406.6
65.03941	8546.7
65.04004	4787.4
65.04067	1568.1
66.04478	2469.5
66.04543	4866.2
66.04607	6652.9
66.04672	6828.6
66.04736	5329.7
66.04801	3043.3
67.04069	2426.2
67.04134	4554.3
67.04201	5334.6
67.04266	4227.3
67.04332	2162.2
87.93938	2072.8
87.94036	4002.1
87.94135	4985.4
87.94234	4249.6
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92.04562	909.6
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92.04774	8335.0
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92.04986	16019.5
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92.05304	1372.6
93.05282	241.9
93.05389	3941.1
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93.05605	27808.6
93.05713	40444.3
93.0582	35872.2
93.05929	21792.3
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93.06144	1733.9
129.61449	2711.0
129.61626	4188.9
129.61803	4822.2
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129.62157	2767.3
140.04573	2344.6
140.04773	4755.7
140.04971	6072.7
140.05171	5313.7
140.0537	3108.3
189.06717	2971.8
189.07028	4866.0
189.07341	5706.1
189.07652	4998.8
189.07965	3164.2
226.93686	1978.5
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226.94508	14563.1
226.94919	9015.7
226.95329	389.9
226.96971	10574.1
226.97382	21439.5
226.97792	22463.1
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226.98613	2780.0
226.99023	227.9
263.08246	2265.9
263.08759	5271.0
263.09271	7457.7
263.09784	7297.4
263.10297	4974.2
263.10809	2158.3
270.77936	1918.0
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270.79004	5180.5
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270.80075	3597.5
272.2179	2290.7
272.2233	11361.8
272.2287	24723.0
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272.23947	38787.6
272.24487	24981.5
272.25027	12074.4
272.25565	3603.3
272.26105	1373.1
289.24341	1625.9
289.2493	4630.6
289.25522	8477.7
289.26111	10699.7
289.26703	9684.2
289.27295	6294.2
289.27884	2821.7
295.64435	2571.4
295.65045	4442.4
295.65656	5162.8
295.66266	4247.6
295.66876	2415.1
301.23938	1523.3
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301.25192	25108.6
301.25821	42845.0
301.2645	52637.9
301.27075	38563.7
301.27704	21351.1
301.28333	6528.9
301.28961	1840.4
303.26593	1974.5
303.27228	4685.0
303.27863	6649.0
303.28494	6492.8
303.29129	4463.3
303.29764	1984.9
329.2381	1652.9
329.24527	4460.1
329.25244	8042.6
329.25961	10213.1
329.26678	9389.5
329.27396	6089.4
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347.13028	2727.4
347.13803	9566.6
347.14581	15402.2
347.15356	17505.1
347.16135	12055.0
347.1691	5904.8
347.17688	2158.8
347.23746	1971.9
347.24521	8077.2
347.25299	28803.1
347.26077	51123.0
347.26852	67391.3
347.27631	52583.4
347.28409	30522.4
347.29184	10109.9
347.29962	2908.4
347.3074	926.9
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GHE
PEPMASS=347.275208
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -88.0353); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GHE
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GHE
SCANS=109
ADDUCT=[M+H]+
EXACTMASS=346.26790751953104
FORMULA=N/A
SPLASH=splash10-00fr-4900000000-7bf9efa55e43ba814c21
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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55.0529	83491.7
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56.15284	10822.1
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96.08694	20771.5
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102.05241	1735499.4
102.1156	17599.3
106.0474	143625.1
107.04458	314533.4
107.05254	56020.4
107.07499	1126503.2
107.08302	165848.8
107.09038	21351.8
108.08112	17725.6
109.09879	124354.2
114.11537	24072.8
120.06313	4114532.8
121.09927	63215.6
123.11369	58215.3
124.07954	67947.2
125.08459	2489252.2
125.09388	319463.4
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128.13145	22003.6
135.11406	54972.9
149.13121	30103.7
169.8058	15701.0
207.34483	13996.7
228.22173	50132.7
283.26758	20814.0
301.28143	57715.5
329.27917	168018.7
347.28958	226501.6
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GHF
PEPMASS=347.277893
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -88.0326; buddy atomic difference: -7C, -4H); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GHF
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GHF
SCANS=110
ADDUCT=[M+H]+
EXACTMASS=346.27059306640604
FORMULA=N/A
SPLASH=splash10-0002-0109000000-a1369a41a6811f7fd947
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
50.03435	320.0
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85.86113	357.9
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103.51965	326.9
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123.07934	504.4
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132.08916	337.7
133.09998	1128.8
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135.1163	770.1
144.88306	367.5
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147.08	373.0
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151.09486	331.9
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157.1001	572.6
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171.1156	648.0
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227.10472	697.9
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263.20013	614.5
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277.2157	554.0
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287.08347	549.7
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291.16623	338.5
291.19452	704.1
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299.99713	380.9
303.99286	1047.6
305.1889	530.3
307.98645	353.3
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315.12259	384.3
315.15762	749.6
315.19452	613.6
315.22961	2066.0
319.26157	795.1
322.00107	940.6
325.99765	652.4
327.9924	838.0
329.24551	1127.3
329.28131	1382.4
331.98685	2414.9
335.99295	728.8
346.00226	1359.8
346.07568	4798.3
346.12112	391.0
347.07986	13697.4
347.13266	12252.2
347.16791	9109.6
347.19702	4778.4
347.2359	11118.8
347.29221	2555.8
348.00104	4089.0
348.09155	49165.1
348.13745	1838.1
349.00308	9074.3
349.09146	1044.0
349.99719	1325.8
351.07739	607.8
351.99249	2186.7
355.07614	411.7
355.98676	1933.4
359.98166	610.9
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GHG
PEPMASS=347.278625
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -88.0319; sirius atomic difference: -3C, -4H, -3O; buddy atomic difference: -7C, -4H); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GHG
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GHG
SCANS=111
ADDUCT=[M+H]+
EXACTMASS=346.27132548828104
FORMULA=N/A
SPLASH=splash10-0002-2719000000-e60b02b0671c98bab344
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
51.51869	335.8
53.78934	297.1
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57.07074	911.6
59.04707	467.7
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63.18977	324.3
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71.08524	2828.1
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84.19659	317.3
85.0647	305.6
85.10072	2736.6
87.04431	955.2
89.05935	5028.1
93.0701	545.4
93.60938	342.0
95.08516	2379.3
97.06472	668.1
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98.42542	347.9
99.08042	787.7
103.03929	597.9
103.07559	1038.2
104.53241	313.4
104.69698	328.5
105.58321	319.7
107.06997	2249.0
107.08556	1219.4
109.0648	638.7
109.10082	2786.9
111.0803	637.0
111.1169	603.7
111.43851	328.4
111.58511	330.2
111.83971	407.1
117.05432	17955.6
118.96346	335.6
119.08582	871.8
121.10082	1756.7
123.08082	1043.1
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125.09659	649.6
127.07575	551.1
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133.10075	1443.2
135.08072	580.4
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137.05989	584.6
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179.10747	390.9
181.1226	610.0
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191.17996	573.3
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201.16327	519.9
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219.13759	410.7
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273.16486	606.2
273.22247	761.1
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287.23792	575.3
289.22012	533.1
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335.99872	339.8
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348.00253	1491.8
348.09247	22090.0
349.00421	4294.5
351.99542	906.7
352.08148	387.6
355.99008	1009.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GHH
PEPMASS=347.296488
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -88.014; sirius atomic difference: -3C, -4H, -3O; buddy atomic difference: -3C, -4H, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GHH
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GHH
SCANS=112
ADDUCT=[M+H]+
EXACTMASS=346.289187815652
FORMULA=N/A
SPLASH=splash10-0002-0249000000-4023157f619919c43616
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=SCIEX
INSTRUMENT_MODEL=TripleTOF 5600
IONIZATION=ESI
CHROMATOGRAPHY=LC
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BEGIN IONS
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BEGIN IONS
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347.1929	0.2
347.22656	0.2
347.29523	5.2
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347.74573	0.0
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348.24451	0.0
348.30002	0.2
348.38428	0.0
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348.55685	0.0
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348.71689	0.0
348.7822	0.0
348.9061	0.0
348.99179	0.0
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350.34314	0.0
350.48184	0.0
350.99994	0.0
351.00787	0.0
352.70761	0.0
352.98068	0.0
354.7995	0.0
362.24103	0.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GHK
PEPMASS=347.295397
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -88.0151; sirius atomic difference: -3C, -4H, -3O; buddy atomic difference: -3C, -4H, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GHK
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GHK
SCANS=115
ADDUCT=[M+H]+
EXACTMASS=346.288096945292
FORMULA=N/A
SPLASH=splash10-05av-7910000000-63c9c14c1f6e8286eccb
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
70.6611	1585.8
71.0496	5744.3
71.08595	24052.6
71.12138	1465.9
71.79972	1811.5
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76.23496	1668.8
77.03886	3429.8
79.05457	289102.9
81.03384	6979.8
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82.07363	2310.8
83.04939	3952.0
83.08582	108338.5
85.06499	5701.3
85.10149	11611.6
89.06013	2010.3
91.05445	189919.0
92.05716	2021.7
93.07012	429932.0
95.0493	30140.2
95.08574	665787.4
95.39681	1850.5
96.08921	3701.8
97.0649	6738.5
97.10139	68679.5
99.08032	4457.5
103.05457	2867.4
105.04501	5181.0
105.07011	160809.4
107.08575	282058.7
109.06499	7372.2
109.10143	310493.8
110.10471	2308.9
111.08038	2646.4
111.1171	16282.4
113.09625	1921.4
117.06995	9052.7
119.08579	134538.3
121.10143	448417.8
122.10443	4022.1
123.08065	6338.0
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125.1329	4080.9
131.08574	18602.7
133.10139	189485.8
135.11705	293047.8
136.12062	2327.1
137.09653	9318.9
137.13278	58335.1
138.10031	2473.4
143.08621	2682.5
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147.11711	139052.2
148.12073	2222.3
149.13284	141652.6
151.14848	32093.6
157.10129	2015.4
159.11661	6749.5
161.1328	104488.6
163.14844	72933.6
165.16412	14071.0
171.11777	3345.1
173.13278	8470.2
175.14853	87557.0
177.12692	2021.6
177.16405	52633.9
179.1799	5609.5
179.47598	1839.0
179.92421	2092.0
185.13354	3222.8
187.14841	5924.6
189.16415	57806.3
191.17981	64056.8
191.19695	4084.4
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201.1637	3290.4
203.17989	28521.6
205.19553	51191.7
215.17934	3196.4
217.19568	20975.4
219.21082	13453.6
229.19467	3429.5
231.21146	20789.0
233.22618	2959.6
235.168	2015.7
235.20641	2374.5
245.22725	17846.2
249.18555	2967.2
259.24203	6167.8
263.20105	4541.0
277.21771	4253.2
287.2739	204882.7
288.27679	12172.5
289.25275	3073.8
291.23172	2741.9
303.26776	7588.6
305.28439	26103.2
306.28757	36258.2
311.2746	5599.1
329.28525	24985.3
347.29529	171918.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GHL
PEPMASS=347.293075
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -88.0174; sirius atomic difference: -3C, -4H, -3O; buddy atomic difference: -3C, -4H, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GHL
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GHL
SCANS=116
ADDUCT=[M+H]+
EXACTMASS=346.28577482537503
FORMULA=N/A
SPLASH=splash10-006t-2901000000-ea40f103371c40b7557b
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive HF
IONIZATION=ESI
CHROMATOGRAPHY=LC
59.04937	13406.4
61.29935	6423.4
69.06987	28755.5
75.98485	8341.8
81.06981	29302.1
93.06992	14526.7
95.08547	39578.9
105.06962	11283.9
105.16859	9194.0
107.08547	20310.9
109.10104	32913.0
109.32316	7058.4
109.60217	7139.9
111.11666	23249.0
112.3355	6631.2
113.09608	10959.8
119.08557	18323.2
121.10122	59950.2
123.11708	14331.1
127.11176	8546.3
133.10146	11930.2
135.11653	26939.0
139.11166	27160.5
147.1167	12320.2
149.13232	30603.0
161.13251	26541.0
163.1481	23721.2
168.99611	7458.1
173.13232	14104.5
175.14783	53579.1
177.16377	14231.4
177.83713	7477.3
189.16391	12612.9
196.00354	7421.1
203.17912	13641.7
211.07249	8044.3
215.17918	10067.8
298.36099	7914.4
311.27289	9737.4
329.28317	26410.9
347.29221	48823.5
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GHM
PEPMASS=347.289853
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=27.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -88.0206; buddy atomic difference: -8C, -4H, 2N, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GHM
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GHM
SCANS=117
ADDUCT=[M+H]+
EXACTMASS=346.28255258
FORMULA=N/A
SPLASH=splash10-0002-1219100000-f5a7ea75fdb63ef27c41
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
95.08479	29.0
121.09979	35.0
185.15047	22.0
201.06598	21.0
329.284	24.0
345.24368	43.0
346.69659	23.0
347.29764	55.0
349.17285	40.0
406.19775	29.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GHN
PEPMASS=347.289982
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -88.0205; sirius atomic difference: -8C, -4H, 2N, -1O; buddy atomic difference: -8C, -4H, 2N, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GHN
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GHN
SCANS=118
ADDUCT=[M+H]+
EXACTMASS=346.282681868996
FORMULA=N/A
SPLASH=splash10-0012-0592000000-03931f75693a63ba092f
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=SCIEX
INSTRUMENT_MODEL=TripleTOF 5600
IONIZATION=ESI
CHROMATOGRAPHY=LC
59.06359	0.0
67.05113	0.0
81.07108	0.1
93.07047	0.0
95.08509	0.0
99.04557	0.1
105.03167	0.0
107.08501	0.0
109.09782	0.0
131.08501	0.0
133.10065	0.1
135.11806	0.1
137.13329	0.1
141.09213	0.2
145.10457	0.1
147.1212	0.1
149.13469	0.1
151.11177	0.1
153.12834	0.0
154.93748	0.0
159.11765	0.1
161.13525	0.1
173.12758	0.0
175.14627	0.1
177.16234	0.1
184.99396	0.1
189.16183	0.1
192.93393	0.0
193.15637	0.0
195.03595	2.5
198.98596	0.1
209.1899	0.0
212.13603	0.1
212.2028	0.0
216.99886	0.0
217.19215	0.0
219.21017	0.0
227.0099	0.1
228.9075	0.0
237.08276	2.5
241.19775	0.0
243.03596	0.1
247.2417	0.3
253.16258	0.1
254.06789	0.1
255.21022	0.0
265.24878	0.2
269.23154	0.0
270.9216	0.1
271.23746	0.0
277.00433	0.1
282.17719	0.0
282.27966	2.1
295.08374	0.0
295.13947	0.1
295.18433	0.1
295.21609	0.2
295.30066	0.3
311.27359	0.2
329.28204	0.3
347.22415	0.8
347.2883	0.2
347.30264	0.1
347.33145	0.1
365.24252	0.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GHO
PEPMASS=347.293793
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -88.0167; sirius atomic difference: -3C, -4H, -3O; buddy atomic difference: -3C, -4H, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GHO
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GHO
SCANS=119
ADDUCT=[M+H]+
EXACTMASS=346.286492724609
FORMULA=N/A
SPLASH=splash10-0002-0917000000-5eb31a95f630adc43c7e
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap Velos
IONIZATION=ESI
CHROMATOGRAPHY=LC
93.07146	150.6
95.08574	2351.9
97.10138	6364.1
105.07042	228.4
107.04938	2319.5
107.08597	264.9
108.04514	189.0
109.06518	259.2
109.10133	2313.9
111.1171	4375.4
116.37576	126.4
118.96594	147.1
119.04957	438.3
121.06501	1158.6
121.10152	357.6
123.04405	300.5
123.08099	927.3
123.11707	4761.3
125.13305	898.4
133.06496	1541.8
135.08063	23900.2
135.11636	182.5
135.11972	187.1
137.05966	266.6
137.09641	334.1
137.13246	1239.3
147.08069	2217.7
147.39075	152.9
149.05705	152.0
149.064	193.9
149.09625	22610.2
151.07555	9724.9
151.14816	578.3
153.1636	213.4
161.09625	2467.3
163.11205	2880.5
165.09114	3128.8
165.12926	214.8
165.16379	335.9
173.05016	172.6
175.11192	16440.4
177.12775	1119.2
177.16216	208.1
179.10684	6548.5
179.14243	228.4
185.04726	146.2
189.12744	3113.8
189.16733	137.3
191.14357	182.2
193.12204	883.6
193.1572	210.3
203.14314	11870.9
205.15903	416.1
207.13783	272.6
207.21001	426.2
217.15862	2286.9
219.17336	287.2
221.19373	185.1
231.17451	661.3
233.18953	319.6
235.16789	424.2
245.1899	962.9
245.2252	182.4
259.20877	279.1
273.22531	210.0
276.4173	152.9
291.11185	147.2
295.89273	137.8
329.27823	1155.1
329.30597	964.0
346.31146	2997.8
347.08578	274.2
347.12289	355.9
347.15173	472.5
347.18881	445.2
347.22491	747.4
347.29498	56791.6
347.34274	33506.7
347.41449	364.6
347.43533	317.6
347.4537	284.5
347.47382	285.1
347.49652	225.1
347.51071	246.3
348.3194	434.3
348.35089	398.9
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GHP
PEPMASS=347.290247
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -88.0203; sirius atomic difference: -8C, -4H, 2N, -1O; buddy atomic difference: -8C, -4H, 2N, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GHP
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GHP
SCANS=120
ADDUCT=[M+H]+
EXACTMASS=346.282947456427
FORMULA=N/A
SPLASH=splash10-0006-0192000000-2827bf65ed45d1408b47
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
104.07058	5022.4
106.04986	21766.5
110.17633	1116.9
111.11686	2904.5
111.39556	1127.1
113.05961	1384.1
118.15188	1337.0
121.06065	2872.4
123.08045	1719.5
123.89126	1060.1
133.35338	1181.7
135.68657	1127.0
139.53838	1104.8
148.46542	1252.2
169.08598	2548.7
178.91129	1243.8
191.1796	1451.3
193.91183	1322.4
196.16202	1246.1
224.2372	7119.0
242.24779	207773.0
243.25105	17639.3
245.2267	2211.3
260.2583	79387.4
261.26215	7270.5
268.38449	1304.1
268.99988	1220.8
270.24225	1626.6
283.90384	1331.3
307.15125	1667.2
307.18799	2065.1
329.27982	41426.0
330.2832	3508.3
347.29028	27395.1
348.29001	25222.6
348.32446	1323.6
354.94437	1340.9
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GHQ
PEPMASS=347.290204
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -88.0203; sirius atomic difference: -8C, -4H, 2N, -1O; buddy atomic difference: -8C, -4H, 2N, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GHQ
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GHQ
SCANS=121
ADDUCT=[M+H]+
EXACTMASS=346.282903834958
FORMULA=N/A
SPLASH=splash10-0002-0209000000-2545c45edccc867e0e13
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
100.07549	1805.0
101.05979	3271.7
101.10735	6556.7
102.09132	50598.2
103.12306	1909.7
107.08556	2008.6
109.06485	5428.1
109.10108	3172.6
111.04429	1471.6
111.08038	1695.6
112.68645	1334.6
113.05958	4418.2
115.07517	1515.4
119.08511	2665.4
119.11785	33458.2
121.10109	2273.2
123.08031	4186.5
125.05963	2503.1
126.09166	1297.0
137.09599	3023.6
139.07521	2026.6
141.09097	1783.0
157.23248	1368.9
161.12869	1581.1
163.11171	1264.1
167.07059	1935.2
167.10646	1758.1
169.08594	15784.5
175.14783	4633.8
183.10167	1635.2
185.08067	2008.2
193.15836	1783.5
201.61392	1315.4
207.13341	1326.6
231.1385	1524.3
244.36353	1376.0
255.20724	6417.3
273.21701	7330.1
285.25363	25415.8
286.25653	3148.0
294.24277	3789.0
307.11343	1752.7
311.26923	100502.6
312.27228	10375.9
313.16443	1907.5
328.26767	1572.6
329.27985	95576.7
330.28241	8159.8
346.6095	1431.1
347.14444	2443.7
347.29047	291850.9
348.14236	2796.9
348.2937	31026.4
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GHR
PEPMASS=347.290574
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -88.0199; sirius atomic difference: -8C, -4H, 2N, -1O; buddy atomic difference: -8C, -4H, 2N, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GHR
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GHR
SCANS=122
ADDUCT=[M+H]+
EXACTMASS=346.283273691968
FORMULA=N/A
SPLASH=splash10-004i-0049000000-2562dcdb7c81db69a6f7
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
109.06484	1956.5
109.10134	3343.4
113.0594	1961.9
113.50452	1382.9
123.0806	1599.0
123.11703	1459.8
127.47992	1236.3
169.08591	2186.2
178.14449	1391.5
188.43828	1284.3
194.84818	1229.1
204.52106	1381.3
205.85356	1293.5
220.00154	1348.7
224.2372	7041.3
226.25307	1545.9
242.24794	205334.7
243.25172	16972.4
259.24701	1777.2
260.24768	1480.6
260.25906	11094.4
261.26169	1741.3
283.27429	2186.3
294.62814	1177.1
301.28525	1326.0
307.11481	1651.6
307.15149	1805.1
311.26981	2367.4
329.24057	1944.0
329.28	418387.5
330.28333	49183.7
330.30322	2039.2
347.18237	1649.0
347.26923	2792.2
347.29065	60730.6
348.29398	7177.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GHS
PEPMASS=347.290596
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -88.0199; sirius atomic difference: -8C, -4H, 2N, -1O; buddy atomic difference: -8C, -4H, 2N, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GHS
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GHS
SCANS=123
ADDUCT=[M+H]+
EXACTMASS=346.28329573306
FORMULA=N/A
SPLASH=splash10-0002-0519000000-739825ace8d723a4bf85
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
101.10737	2930.2
102.09142	22989.7
105.06995	2610.2
105.57909	1115.4
107.08556	4339.0
109.02842	2033.0
112.54253	1289.8
114.05515	11633.0
114.67281	1096.8
119.08548	2948.4
119.11808	12225.3
119.28039	1263.0
121.10139	2719.3
123.08057	3601.7
128.33617	1390.2
133.10121	5422.3
135.1171	2614.4
136.07585	10378.9
138.05505	20578.0
139.05827	1909.7
139.08463	1159.1
145.10115	1322.9
147.1169	1376.3
148.07594	1332.7
150.05536	1725.7
158.55127	1148.9
159.08035	1578.5
159.11716	1653.1
159.29826	1296.9
161.09601	1930.9
163.53683	1184.9
171.1171	2862.0
172.07547	1199.7
175.11186	3379.9
175.14864	1660.0
180.06551	5515.6
183.1021	1888.4
188.07155	1145.5
189.12677	1434.5
196.06058	2403.2
199.11176	5372.1
201.12337	2208.3
204.06503	2216.8
207.53024	1162.1
217.12233	4969.1
229.09744	2244.8
238.08643	1440.2
243.13812	4614.8
247.16965	2243.0
252.13954	1511.8
255.20721	2363.4
256.09653	1841.5
273.21802	3546.9
274.10803	2813.2
283.1077	1791.8
283.23846	2038.4
285.25409	8032.4
288.12292	1415.6
294.24265	1728.4
301.1188	19049.3
302.12213	2021.4
311.2695	39013.2
312.15866	3006.9
312.27332	3200.8
329.28027	34573.1
330.16986	2055.3
330.28323	4536.2
341.68652	1225.5
347.12369	4007.8
347.1944	3184.4
347.2908	113706.6
348.18994	5341.7
348.29434	12984.7
349.7114	1331.9
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GHT
PEPMASS=347.290699
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -88.0198; sirius atomic difference: -3C, -4H, -3O; buddy atomic difference: -8C, -4H, 2N, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GHT
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GHT
SCANS=124
ADDUCT=[M+H]+
EXACTMASS=346.28339857000003
FORMULA=N/A
SPLASH=splash10-059t-3910000000-9a7a9c9794bda67bee3f
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
67.05538	171.0
77.04001	75.0
79.05384	426.0
81.07021	746.0
91.05305	289.0
93.06912	480.0
95.04488	89.0
95.08475	773.0
96.08807	135.0
105.06885	437.0
107.08488	564.0
109.10065	397.0
119.08395	402.0
121.09892	1092.0
123.11668	331.0
131.07928	88.0
133.09991	822.0
135.11481	676.0
137.12897	120.0
145.10162	121.0
147.11545	797.0
149.1304	327.0
161.13112	347.0
163.14589	371.0
175.14659	364.0
177.16135	122.0
189.15942	294.0
191.17775	169.0
203.17719	127.0
205.19318	102.0
217.19232	147.0
245.2238	88.0
263.20425	98.0
287.27155	317.0
303.26755	92.0
305.28513	80.0
329.28729	103.0
347.28897	143.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GHU
PEPMASS=347.290834
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -88.0197; sirius atomic difference: -8C, -4H, 2N, -1O; buddy atomic difference: -8C, -4H, 2N, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GHU
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GHU
SCANS=125
ADDUCT=[M+H]+
EXACTMASS=346.283534101671
FORMULA=N/A
SPLASH=splash10-0002-0109000000-28194cc13b504e2d5ba4
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
100.07566	5319.7
101.10738	22373.3
102.09141	130744.4
103.09472	4491.5
107.08573	1392.4
109.10135	3165.3
109.83456	1363.4
115.76291	1476.5
116.07075	3065.4
119.08546	3273.6
119.11799	80387.3
120.12125	3306.2
121.10133	3375.5
128.90659	1452.9
133.10114	3639.6
135.11684	2508.6
147.11732	1784.5
149.13237	3747.4
151.07457	1485.2
159.09212	1610.6
161.12843	1612.8
175.14838	9722.6
187.10789	2457.0
193.15849	4302.9
201.12303	2999.8
203.34523	1340.1
226.18034	2552.1
255.20676	13362.6
268.22711	1969.1
268.2634	1671.1
273.2175	20539.3
274.22052	3129.2
281.37894	1315.8
285.25375	61312.0
286.25708	4886.2
292.53336	1864.1
293.25952	1826.9
294.24316	8571.3
301.11856	1619.0
311.26947	249989.2
312.25476	3390.8
312.27271	30489.2
322.01193	1484.6
329.28006	227948.1
330.26508	2695.7
330.28339	31188.1
340.75299	1470.3
347.29068	709140.6
348.14514	1540.5
348.18991	15840.3
348.2941	88923.8
366.82263	1714.9
368.56784	1746.7
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GHV
PEPMASS=347.290813
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -88.0197; sirius atomic difference: -8C, -4H, 2N, -1O; buddy atomic difference: -8C, -4H, 2N, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GHV
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GHV
SCANS=126
ADDUCT=[M+H]+
EXACTMASS=346.283513317792
FORMULA=N/A
SPLASH=splash10-0002-0629000000-49310971a1294a425cd2
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
101.1073	1398.7
102.09145	15150.6
104.25954	1249.3
105.06993	3558.9
107.08556	4216.2
109.02843	1441.6
109.06506	1357.4
109.10141	2487.1
114.05512	18460.1
119.08571	3434.8
119.11796	8701.7
121.02833	1372.2
121.1013	1889.9
123.08054	3187.4
126.11793	1138.4
131.08572	2216.6
133.10129	4088.4
135.11681	3253.6
136.07581	3905.2
137.09671	1226.3
138.05511	7555.7
141.89233	1386.0
143.08577	2365.6
145.06468	1618.7
145.10078	1634.0
147.0809	1800.5
147.11705	4046.5
149.09595	1757.6
150.05498	2007.2
152.07085	2267.0
152.98422	1187.8
157.10115	2070.1
159.0807	6138.3
161.06003	1717.4
170.57706	1174.5
171.11708	3333.3
172.1037	1145.2
173.09645	1970.8
175.07533	3349.1
175.11188	5952.4
175.14798	1445.2
176.07137	1625.7
177.09129	1874.9
178.04999	1343.9
179.10683	1437.4
180.0657	5536.1
181.06841	1494.7
181.93581	1294.5
189.12755	1437.5
192.06543	1704.7
196.06061	3501.9
197.09634	1565.0
199.11176	6951.9
201.12379	4025.0
204.06599	2594.3
209.06528	1164.8
215.10657	1355.5
217.12256	6731.9
222.07631	3219.6
230.15465	1916.9
242.15512	1444.8
243.13821	6801.5
247.16956	1363.2
252.13817	1573.1
255.20732	1351.3
256.09698	1635.6
258.11191	1672.6
265.00214	9705.9
270.09894	1299.1
270.14966	2186.5
273.21692	2252.4
274.10797	1466.9
283.01328	3075.0
284.16446	2010.3
285.25388	7849.9
292.17908	1467.0
294.14871	2998.8
301.11884	5964.5
311.26956	33493.9
312.15964	5071.7
312.27264	3568.4
329.11395	1513.8
329.28	28758.6
330.17035	4718.5
330.28366	1863.7
347.12421	4559.7
347.29086	98698.8
348.18991	46709.2
348.29422	11220.9
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GHW
PEPMASS=347.290939
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -88.0196; sirius atomic difference: -9C, -4H, 4N, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GHW
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GHW
SCANS=127
ADDUCT=[M+H]+
EXACTMASS=346.28363929
FORMULA=N/A
SPLASH=splash10-08fr-0935000000-a8468e53ca2cfd245b71
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
92.05988	212.0
107.08678	236.0
110.01939	212.0
119.08528	188.0
121.10029	280.0
124.99871	176.0
147.11684	128.0
149.1358	232.0
155.04231	92.0
157.09853	156.0
159.1214	212.0
163.11478	252.0
170.0052	200.0
173.13489	156.0
184.07074	212.0
190.15596	212.0
211.14604	200.0
215.18594	296.0
225.15781	148.0
251.25352	204.0
262.14191	244.0
313.24252	192.0
328.27954	144.0
329.19501	184.0
329.27795	256.0
345.17426	132.0
346.14993	144.0
347.25293	208.0
347.29736	128.0
348.24637	164.0
349.18552	176.0
349.2858	172.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GHX
PEPMASS=347.291035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=27.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -88.0195; sirius atomic difference: -4C, -6H, 1N, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GHX
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GHX
SCANS=128
ADDUCT=[M+H]+
EXACTMASS=346.28373509
FORMULA=N/A
SPLASH=splash10-0gba-1849000000-40517cfcd852d5624ec8
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GHY
PEPMASS=347.291145
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -88.0194; sirius atomic difference: -8C, -4H, 2N, -1O; buddy atomic difference: -8C, -4H, 2N, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GHY
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GHY
SCANS=129
ADDUCT=[M+H]+
EXACTMASS=346.283845410261
FORMULA=N/A
SPLASH=splash10-0006-1191000000-e6d36f59a5d4eff336df
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GHZ
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -88.0191; sirius atomic difference: -7C, -2H, 1N, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GHZ
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GHZ
SCANS=130
ADDUCT=[M+H]+
EXACTMASS=346.284074022742
FORMULA=N/A
SPLASH=splash10-001i-0292000000-8fce7be535f7b5ca5d52
MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=SCIEX
INSTRUMENT_MODEL=TripleTOF 5600
IONIZATION=ESI
CHROMATOGRAPHY=LC
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347.22406	1.7
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347.2999	0.2
347.3179	0.1
347.32898	0.1
365.24072	0.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GI0
PEPMASS=347.291412
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -88.0191; sirius atomic difference: -3C, -4H, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GI0
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GI0
SCANS=131
ADDUCT=[M+H]+
EXACTMASS=346.28411235351604
FORMULA=N/A
SPLASH=splash10-0002-1914000000-b885baa0b5b68e8b5c3a
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap Velos
IONIZATION=ESI
CHROMATOGRAPHY=LC
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205.15656	132.3
205.19377	155.2
215.17726	226.2
217.19267	242.3
219.1722	110.5
219.20818	842.0
225.02095	108.6
226.02443	107.3
241.19106	110.5
255.20798	121.1
259.24237	75.4
269.22348	117.0
271.23901	694.0
289.24902	217.9
294.2868	57.0
305.24225	113.6
311.26984	656.4
311.31152	117.2
315.37433	55.8
329.28052	1273.7
334.52994	54.7
346.21039	175.2
346.30441	386.3
347.14905	66.9
347.19382	309.1
347.23642	1674.7
347.29013	3509.0
347.99686	169.1
348.09436	135.9
348.22845	112.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GI1
PEPMASS=347.291472
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=27.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -88.019; sirius atomic difference: -8C, -4H, 2N, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GI1
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GI1
SCANS=132
ADDUCT=[M+H]+
EXACTMASS=346.28417160000004
FORMULA=N/A
SPLASH=splash10-0uxr-1948000000-7c7f375accf1cc81dae1
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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2002.67017	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GI2
PEPMASS=347.291595
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=10.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -88.0189; sirius atomic difference: -8C, -4H, 2N, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GI2
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GI2
SCANS=133
ADDUCT=[M+H]+
EXACTMASS=346.284295458984
FORMULA=N/A
SPLASH=splash10-0002-0009000000-ba50e3f148625f43a4f3
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
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381.07529	93.0
460.78705	6.0
490.14383	5.0
726.20178	37.6
1337.15027	19.1
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GI3
PEPMASS=347.291613
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=27.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -88.0189; sirius atomic difference: -8C, -4H, 2N, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GI3
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GI3
SCANS=134
ADDUCT=[M+H]+
EXACTMASS=346.28431299
FORMULA=N/A
SPLASH=splash10-0udj-0659000000-43327080ddd298cabb31
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GI4
PEPMASS=347.291612
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
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INCHI=N/A
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PUBMED=N/A
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USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GI4
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505.07144	148.0
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GI5
PEPMASS=347.292561
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -88.0179; sirius atomic difference: -3C, -4H, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GI5
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GI5
SCANS=136
ADDUCT=[M+H]+
EXACTMASS=346.285261367057
FORMULA=N/A
SPLASH=splash10-0002-0129000000-d43e5c8567f9c1bb4818
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=SCIEX
INSTRUMENT_MODEL=TripleTOF 5600
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GI6
PEPMASS=347.291795
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=27.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -88.0187; sirius atomic difference: -8C, -4H, 2N, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GI6
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GI6
SCANS=137
ADDUCT=[M+H]+
EXACTMASS=346.28449533
FORMULA=N/A
SPLASH=splash10-0f6t-0749000000-50178147f1b95c85058a
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=27.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -88.0187; sirius atomic difference: -8C, -4H, 2N, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GI7
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GI7
SCANS=138
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EXACTMASS=346.28446977
FORMULA=N/A
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MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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329.91302	28.0
330.15164	29.9
330.26553	956.4
330.3526	14.0
330.39658	12.4
330.77194	14.2
344.96466	35.3
345.07382	45.7
345.21506	28.1
345.25931	42.2
345.31781	27.3
345.36276	41.4
345.38846	48.3
345.42493	28.9
345.46536	44.1
345.52344	48.1
345.56189	13.1
345.67111	20.2
345.88971	30.0
345.97333	27.0
346.01837	15.6
346.24319	51.0
346.26874	21.3
347.0412	61.2
347.12021	53.8
347.17825	16.1
347.22141	56.1
347.24799	45.1
347.29044	30798.8
347.38416	397.6
347.48486	102.0
347.52402	47.0
347.54431	60.8
347.56757	51.5
347.5939	40.0
347.65063	65.0
347.70892	89.3
347.75974	134.8
347.8143	80.0
347.86572	63.0
347.92908	73.3
347.94983	84.2
347.99429	73.7
348.02002	108.8
348.03973	76.4
348.09152	77.0
348.15558	116.5
348.17783	42.9
348.2009	88.4
348.25089	26.6
348.29553	359.3
348.34161	96.8
348.37512	15.1
348.42947	55.1
348.45395	12.4
348.47189	32.1
348.51456	30.9
348.57513	9.0
348.64627	41.0
348.75583	18.1
348.79456	6.6
348.86609	19.9
348.89783	22.3
348.96274	10.2
349.1304	20.4
349.24048	37.8
349.34235	5.2
349.53003	47.4
349.68079	42.9
349.70651	11.2
349.82294	77.0
350.19012	50.0
350.30673	28.1
350.4064	13.9
350.74655	24.1
354.38821	20.3
356.172	51.3
363.25107	6.0
369.27112	58.0
520.89587	7.1
683.71155	96.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GIE
PEPMASS=347.292313
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=10.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -88.0182; sirius atomic difference: -8C, -4H, 2N, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GIE
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GIE
SCANS=145
ADDUCT=[M+H]+
EXACTMASS=346.28501262207004
FORMULA=N/A
SPLASH=splash10-0002-0009000000-60f415134543875e1504
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
60.04417	309.9
60.08678	14.0
60.10658	70.8
70.02847	127.2
70.53552	22.1
70.98318	14.3
87.05483	676.0
87.07384	21.0
88.0387	558.7
88.08934	9.4
95.39379	37.0
97.09964	49.2
107.04883	84.9
119.0862	33.1
124.04021	87.3
124.19001	69.8
124.20612	13.9
133.10002	245.4
133.1555	8.7
133.18228	6.0
133.50954	30.4
149.13249	45.1
151.27177	6.1
161.13058	50.2
208.20685	73.4
228.23532	62.8
231.21397	116.9
235.66275	23.0
242.26068	64.1
252.23431	268.8
253.12212	41.0
270.2529	19.0
276.46109	15.0
277.21664	17.3
287.16232	176.8
287.19363	25.0
288.25409	56.4
294.24091	408.6
306.01917	76.9
306.11517	10.0
312.25418	90.1
314.22229	12.5
329.28021	395.0
329.34839	8.1
329.62451	10.0
329.6684	53.5
330.26352	351.9
345.02264	15.0
345.31674	27.2
345.36938	33.1
345.44638	24.7
345.47229	20.8
345.80011	27.2
345.89627	52.0
346.02481	23.0
346.28845	18.1
346.42999	10.3
347.08597	12.2
347.10806	28.2
347.14429	134.3
347.29147	19320.7
347.45444	65.3
347.49634	56.4
347.56412	79.9
347.60574	32.9
347.65323	35.0
347.67804	164.6
347.71768	35.1
347.75052	79.2
347.77539	70.9
347.80981	88.9
347.84021	69.1
347.92395	47.3
347.97833	56.3
348.02359	17.9
348.05957	29.6
348.11456	43.0
348.14975	64.0
348.19473	31.0
348.29425	202.1
348.38824	16.1
348.44629	10.0
348.46689	8.0
348.52643	40.6
348.57535	16.2
348.64825	9.2
348.71085	37.5
348.82703	70.2
349.1886	36.0
349.25964	7.0
349.37592	34.4
349.62097	27.0
349.77008	35.3
350.29327	22.1
351.06702	7.3
351.29715	7.1
360.92981	21.1
391.52536	17.2
486.43292	56.9
552.53528	25.3
993.7345	73.8
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GIF
PEPMASS=347.292511
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -88.018; sirius atomic difference: -8C, -4H, 2N, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GIF
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GIF
SCANS=146
ADDUCT=[M+H]+
EXACTMASS=346.285210986328
FORMULA=N/A
SPLASH=splash10-01p9-9122000000-abd35a1e2252c7b48bfb
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
30.03296	37.0
35.81393	120.0
42.03305	77.6
43.01655	126.2
43.20037	16.6
44.04895	924.8
44.07476	8.3
46.02793	208.8
54.09316	24.2
55.05323	353.5
57.06921	87.1
59.95055	25.6
60.04408	9620.3
60.08535	63.6
60.11345	68.2
60.12023	31.7
60.16153	22.4
60.18589	26.5
60.21005	49.8
60.24488	28.6
60.30716	12.7
60.35707	58.1
60.41131	21.2
60.43793	71.1
60.46236	7.0
60.51367	6.2
60.62407	50.5
60.71523	20.0
60.72197	7.4
67.05343	698.8
67.06985	45.1
67.09648	8.0
67.63712	17.3
69.06892	332.0
69.79742	28.3
70.02836	4681.8
70.06579	131.1
70.08064	31.9
70.10342	38.2
70.12677	10.1
70.15861	46.3
70.17615	54.9
70.27155	30.1
70.40778	32.1
70.4222	9.4
70.45146	10.1
71.49216	9.6
72.04249	70.2
72.15851	23.0
73.21634	38.3
79.05347	70.4
81.06948	694.7
81.10387	9.1
82.06319	260.2
83.04832	168.9
83.08445	258.2
84.04369	127.9
85.0281	169.5
85.09947	90.0
86.40799	15.3
86.74831	31.0
87.05497	5818.5
87.10519	44.0
87.12211	38.0
87.13824	35.5
87.20027	62.6
87.23828	47.0
87.25198	14.2
87.28025	29.1
87.32223	9.1
87.40298	10.0
87.46445	50.9
87.52578	71.4
87.60336	66.4
87.72801	7.6
87.88508	14.0
88.03857	12607.6
88.08617	89.1
88.13163	46.0
88.14122	82.1
88.19098	32.8
88.19964	12.1
88.23534	39.1
88.24618	14.0
88.27514	61.1
88.28851	13.4
88.31652	17.1
88.37209	24.2
88.38799	14.1
88.41283	5.0
88.43674	14.3
88.47983	23.8
88.53457	16.9
88.57411	17.2
88.5863	52.4
88.60908	32.0
88.71321	25.2
88.73437	28.8
88.84007	19.2
89.04174	66.6
89.2348	6.0
89.8255	13.3
89.984	47.7
90.03319	74.1
91.13842	10.2
93.06873	120.3
95.04972	120.0
95.0842	351.7
95.29917	7.0
96.04286	79.0
97.09988	281.7
97.21152	24.1
97.32092	29.6
98.72645	14.9
99.80124	53.1
100.03937	162.2
101.06954	249.2
101.10017	10.1
101.3401	10.0
101.66058	34.5
102.05298	222.0
103.16434	18.1
106.35495	8.1
107.05116	25.9
107.08363	116.7
109.09972	770.3
109.14236	9.1
109.3148	36.4
110.09433	153.2
111.04291	145.1
111.11562	302.2
111.13913	7.1
111.27206	16.1
115.11511	20.1
116.06932	33.3
117.06414	168.2
118.04934	129.2
119.0858	252.9
119.11997	5.0
121.10091	327.0
121.1618	17.5
121.42529	28.0
122.05807	261.1
122.11089	12.0
122.34781	19.0
123.11749	270.1
124.10555	5.2
129.05457	14.0
129.06905	150.8
131.08447	123.0
133.10228	132.0
135.07933	25.0
135.11804	82.6
135.228	19.1
136.11157	136.7
137.05899	157.1
137.13686	36.2
138.09256	116.0
139.07304	76.4
140.06953	80.6
149.132	172.3
150.85161	6.4
151.14801	123.1
153.09113	114.2
153.12599	54.2
157.01225	75.1
157.27219	19.2
157.9012	10.0
157.99677	34.1
161.09689	68.0
161.13251	117.4
163.11151	61.1
165.09023	61.3
165.12602	28.5
165.39261	25.2
166.12233	152.0
168.09705	8.0
169.08429	21.1
169.16069	10.1
175.14676	169.4
175.17891	5.3
175.32918	32.7
177.12756	20.5
177.1563	16.1
189.16452	134.6
190.34096	38.0
191.14227	61.9
191.1763	44.4
193.12144	92.9
196.20253	24.0
199.14714	41.1
200.19771	141.1
203.14189	41.5
207.1006	30.4
207.13663	202.6
208.21356	56.7
210.14673	13.1
211.20518	37.3
212.21133	55.2
217.19441	380.9
217.39246	28.1
223.16792	80.3
224.16058	25.5
228.23047	28.4
229.21753	110.4
231.211	72.1
231.30559	11.0
234.21947	126.2
235.16762	57.6
235.20644	127.1
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236.23569	27.7
238.18108	33.6
242.24734	71.2
246.22464	22.0
248.24063	28.5
249.22276	122.5
250.07916	9.0
250.23769	57.1
252.1938	57.2
252.23187	1330.1
252.30559	7.8
252.36891	28.1
252.45676	24.0
252.52266	29.0
252.56879	18.3
253.10068	40.7
253.12715	18.1
253.21524	95.9
258.22134	97.8
260.20581	74.7
266.24756	29.3
268.26099	179.9
268.7403	19.0
269.19943	23.0
270.14301	23.8
270.24347	2106.6
270.29071	25.8
270.32932	47.0
270.38144	34.5
270.50522	16.0
270.63028	33.0
270.92136	11.8
271.00565	106.1
276.23199	987.1
276.28726	9.2
276.978	26.8
277.01785	65.4
277.21481	427.5
277.28867	10.0
277.33084	12.0
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288.24979	307.7
292.71964	42.2
292.79651	40.3
294.24268	2328.6
294.38342	14.1
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294.50217	23.0
294.61859	25.9
294.68011	35.2
294.70981	48.8
294.78897	8.7
294.85812	17.1
294.88391	23.4
295.05392	71.8
295.24368	134.1
297.01782	17.1
311.26938	186.2
312.25232	1205.1
312.33679	5.1
313.87274	16.0
329.19766	173.0
329.27942	688.8
329.38498	11.3
329.6239	43.5
330.23303	64.5
330.26505	465.1
330.56992	34.4
330.64114	38.0
331.26419	29.6
345.1568	33.0
345.37894	20.7
345.43295	17.4
345.47171	35.3
345.49332	47.1
345.74429	43.5
346.33945	15.6
347.08572	41.8
347.19067	19.6
347.29095	5251.3
347.38806	30.2
347.42062	27.1
347.4657	10.1
347.54303	36.1
347.60745	18.1
347.63324	41.6
347.6532	39.1
347.69766	11.0
347.79077	12.0
347.8588	21.0
347.96194	43.0
347.98126	33.2
348.05865	15.1
348.29251	181.2
348.38309	32.8
348.46497	17.2
348.65067	12.4
348.88437	67.8
348.91577	48.0
350.05588	14.0
350.09912	15.0
363.72665	44.7
530.69006	46.1
868.94922	36.6
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GIG
PEPMASS=347.292597
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=27.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -88.0179; sirius atomic difference: -8C, -4H, 2N, -1O; buddy atomic difference: -3C, -4H, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GIG
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GIG
SCANS=147
ADDUCT=[M+H]+
EXACTMASS=346.28529709000003
FORMULA=N/A
SPLASH=splash10-0f6t-0539000000-f913d34861f178507843
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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82.39952	176.0
84.98582	20.0
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90.14614	20.0
91.05828	360.0
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96.0636	248.0
96.35416	20.0
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100.3506	20.0
102.30183	20.0
105.06872	388.0
106.02715	20.0
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108.89184	20.0
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110.10264	192.0
111.07693	160.0
111.11465	196.0
118.809	20.0
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120.08447	208.0
121.09969	192.0
122.05328	132.0
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123.08118	164.0
124.83873	20.0
125.0921	252.0
125.13046	360.0
125.86712	52.0
126.54611	20.0
128.25833	20.0
129.65811	20.0
130.08633	144.0
133.09831	404.0
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135.20145	96.0
135.27081	132.0
137.09441	144.0
137.49043	56.0
139.11427	156.0
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144.14069	184.0
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149.12831	160.0
150.81369	20.0
151.07016	180.0
151.11131	936.0
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152.1203	188.0
152.15219	256.0
152.19633	20.0
155.41397	20.0
155.67184	20.0
158.74794	20.0
159.11388	168.0
161.09872	160.0
161.13107	512.0
162.13837	312.0
163.10583	220.0
163.14417	780.0
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165.12457	444.0
165.15387	56.0
165.27908	96.0
166.1749	320.0
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175.20029	256.0
176.14365	196.0
179.08739	84.0
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183.07632	128.0
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188.14677	132.0
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192.18794	244.0
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221.93608	20.0
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224.1898	196.0
225.49556	20.0
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232.22357	216.0
235.19913	144.0
236.21251	152.0
242.16832	188.0
244.19597	20.0
245.21873	212.0
249.17688	224.0
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250.34218	20.0
251.93643	20.0
251.99638	120.0
253.25055	216.0
254.13123	20.0
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255.44824	20.0
258.40555	20.0
259.24039	252.0
262.68652	20.0
265.19946	224.0
271.20663	260.0
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273.25259	224.0
275.13336	160.0
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276.88394	20.0
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280.47504	20.0
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288.11456	172.0
288.32382	20.0
289.138	184.0
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294.20392	168.0
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300.04349	20.0
301.08444	116.0
301.28723	3476.0
301.54688	104.0
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306.13522	196.0
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1966.74841	20.0
2005.47656	52.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GIH
PEPMASS=347.293701
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -88.0168; sirius atomic difference: -3C, -4H, -3O; buddy atomic difference: -3C, -4H, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GIH
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GIH
SCANS=148
ADDUCT=[M+H]+
EXACTMASS=346.286401171875
FORMULA=N/A
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MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap Velos
IONIZATION=ESI
CHROMATOGRAPHY=LC
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179.10551	1113.9
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304.29041	60.8
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347.37723	85.5
347.99606	76.9
348.26187	72.5
348.32104	519.2
348.3562	45.2
352.25604	46.5
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GII
PEPMASS=347.292666
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=27.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -88.0178; sirius atomic difference: -3C, -4H, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GII
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GII
SCANS=149
ADDUCT=[M+H]+
EXACTMASS=346.28536632000004
FORMULA=N/A
SPLASH=splash10-0udi-0956000000-98f7f8e6977e868903f5
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GIJ
PEPMASS=347.292687
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=27.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -88.0178; sirius atomic difference: -8C, -4H, 2N, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GIJ
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GIJ
SCANS=150
ADDUCT=[M+H]+
EXACTMASS=346.28538726
FORMULA=N/A
SPLASH=splash10-0w2a-1958000000-412f64cce0da62c3a96d
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
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DATACOLLECTOR=helenamrusso
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END IONS

BEGIN IONS
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PEPMASS=347.292843
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=27.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GIL
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GIL
SCANS=152
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INSTRUMENT_MODEL=maXis impact
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GIM
PEPMASS=347.292955
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -88.0175; sirius atomic difference: -3C, -4H, -3O; buddy atomic difference: -3C, -4H, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GIM
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GIM
SCANS=153
ADDUCT=[M+H]+
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341.23819	0.0
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347.2973	0.9
365.25168	0.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GIN
PEPMASS=347.292986
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=27.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -88.0175; sirius atomic difference: -3C, -4H, -3O; buddy atomic difference: -3C, -4H, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GIN
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GIN
SCANS=154
ADDUCT=[M+H]+
EXACTMASS=346.28568597000003
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MS2_EXPLAINED_INTENSITY=N/A
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IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GIO
PEPMASS=347.292999
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=27.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
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SPECTRUMID=GNPS2LIB00000009GIO
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GIO
SCANS=155
ADDUCT=[M+H]+
EXACTMASS=346.28569879
FORMULA=N/A
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MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_MODEL=maXis impact
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END IONS

BEGIN IONS
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INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
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SPECTRUMID=GNPS2LIB00000009GIP
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GIP
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GIQ
PEPMASS=347.293073
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=27.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
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NAME=Candidate bile acid C26_dihydroxy (delta mass -88.0174; sirius atomic difference: -3C, -4H, -3O; buddy atomic difference: -3C, -4H, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GIQ
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GIQ
SCANS=157
ADDUCT=[M+H]+
EXACTMASS=346.28577258
FORMULA=N/A
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MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
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1410.4502	20.0
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1890.2196	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GIR
PEPMASS=347.293199
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=27.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -88.0173; sirius atomic difference: -3C, -4H, -3O; buddy atomic difference: -3C, -4H, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GIR
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GIR
SCANS=158
ADDUCT=[M+H]+
EXACTMASS=346.28589858000004
FORMULA=N/A
SPLASH=splash10-0072-3946000000-4d7c63807baad1fcc0ad
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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319.24203	29.0
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345.22565	23.0
346.32349	28.0
347.29309	84.0
348.33868	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GIS
PEPMASS=347.293162
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=27.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -88.0173; sirius atomic difference: -8C, -4H, 2N, -1O; buddy atomic difference: -3C, -4H, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GIS
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GIS
SCANS=159
ADDUCT=[M+H]+
EXACTMASS=346.28586163
FORMULA=N/A
SPLASH=splash10-0002-0339000000-2a1d52013e1b624479f6
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GIT
PEPMASS=347.293175
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=27.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -88.0173; sirius atomic difference: -3C, -4H, -3O; buddy atomic difference: -3C, -4H, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GIT
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GIT
SCANS=160
ADDUCT=[M+H]+
EXACTMASS=346.28587455
FORMULA=N/A
SPLASH=splash10-0f6t-0649000000-df398d102a53b9194c5e
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GIU
PEPMASS=347.293255
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=27.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -88.0172; buddy atomic difference: -3C, -4H, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GIU
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GIU
SCANS=161
ADDUCT=[M+H]+
EXACTMASS=346.28595548000004
FORMULA=N/A
SPLASH=splash10-0002-0639000000-797d60dab5098ebfb92f
MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GIV
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CHARGE=1
MSLEVEL=2
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FILENAME=C26_library_final.mzXML
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ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -88.0172; sirius atomic difference: -3C, -4H, -3O; buddy atomic difference: -3C, -4H, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GIV
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GIV
SCANS=162
ADDUCT=[M+H]+
EXACTMASS=346.28595856000004
FORMULA=N/A
SPLASH=splash10-0udj-1977000000-67d3e91cfe7fc5bf2b50
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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DATACOLLECTOR=helenamrusso
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613.90912	20.0
638.52905	20.0
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714.74561	20.0
716.6496	20.0
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729.42047	20.0
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955.22156	20.0
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1031.96057	20.0
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1834.88	20.0
1865.44226	20.0
1922.71838	20.0
1929.41919	20.0
1966.95801	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GIZ
PEPMASS=347.293498
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=27.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -88.017; buddy atomic difference: -3C, -4H, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GIZ
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GIZ
SCANS=166
ADDUCT=[M+H]+
EXACTMASS=346.28619819
FORMULA=N/A
SPLASH=splash10-0fr2-0869000000-b1c76f16b7fc001e1dce
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
76.50748	20.0
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755.73444	20.0
771.59998	20.0
888.57098	20.0
925.34698	20.0
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1517.5011	20.0
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1687.81726	20.0
1871.56482	20.0
1877.85693	20.0
1913.448	20.0
1993.28467	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GJ0
PEPMASS=347.293542
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -88.017; sirius atomic difference: -3C, -4H, -3O; buddy atomic difference: -3C, -4H, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GJ0
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GJ0
SCANS=167
ADDUCT=[M+H]+
EXACTMASS=346.28624180236403
FORMULA=N/A
SPLASH=splash10-0079-3900000000-17a51a0870ff0254d972
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
69.07053	898.2
70.23305	2630.1
71.98849	583.7
81.07032	3493.3
83.08615	608.1
89.05998	911.1
93.07021	1083.7
95.08569	5198.6
99.04443	1377.6
99.08112	728.7
105.07016	1115.8
107.08578	2414.2
107.87832	732.6
109.1013	3142.3
113.83492	557.0
121.10135	864.2
123.11675	989.3
133.10056	772.9
135.11693	1081.2
136.06172	15744.3
137.13251	783.8
141.09087	2932.2
149.13213	1157.8
153.00276	1038.7
161.1321	1005.4
163.14819	749.2
171.01331	4699.0
172.01364	4309.1
173.01123	2649.3
201.16339	772.9
217.19527	936.1
255.39874	636.7
271.24185	1157.2
311.27341	655.7
329.28424	1514.7
347.29776	979.1
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GJ1
PEPMASS=347.293522
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=27.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -88.017; sirius atomic difference: -3C, -4H, -3O; buddy atomic difference: -3C, -4H, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GJ1
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GJ1
SCANS=168
ADDUCT=[M+H]+
EXACTMASS=346.28622227
FORMULA=N/A
SPLASH=splash10-0uxs-1669000000-4a50c68c63eddb382f52
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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376.37384	96.0
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580.6402	20.0
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692.14539	20.0
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772.96582	20.0
860.95245	20.0
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1024.06921	20.0
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1730.70862	20.0
1780.43616	20.0
1869.74292	20.0
1887.10474	20.0
1910.98975	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GJ2
PEPMASS=347.293574
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=27.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -88.0169; sirius atomic difference: -8C, -4H, 2N, -1O; buddy atomic difference: -3C, -4H, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GJ2
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GJ2
SCANS=169
ADDUCT=[M+H]+
EXACTMASS=346.28627404
FORMULA=N/A
SPLASH=splash10-0002-0549000000-39ff026f72ee31925c29
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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BEGIN IONS
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=27.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -88.0169; sirius atomic difference: -3C, -4H, -3O; buddy atomic difference: -3C, -4H, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GJ8
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GJ8
SCANS=175
ADDUCT=[M+H]+
EXACTMASS=346.28633922
FORMULA=N/A
SPLASH=splash10-0002-1649000000-21389d7235451d6d7fca
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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1954.64954	20.0
1994.0105	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GJ9
PEPMASS=347.293644
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=27.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -88.0169; sirius atomic difference: -3C, -4H, -3O; buddy atomic difference: -3C, -4H, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GJ9
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GJ9
SCANS=176
ADDUCT=[M+H]+
EXACTMASS=346.28634352
FORMULA=N/A
SPLASH=splash10-0uxs-1749000000-4124b991b0440d6c3788
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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1962.81714	20.0
1965.72473	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GJA
PEPMASS=347.29422
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -88.0163; sirius atomic difference: -3C, -4H, -3O; buddy atomic difference: -3C, -4H, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GJA
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GJA
SCANS=177
ADDUCT=[M+H]+
EXACTMASS=346.286919970703
FORMULA=N/A
SPLASH=splash10-0002-2549000000-ecdb0368b82985c4922a
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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311.20041	207745.4
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329.17151	7802.4
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329.28333	194407.8
347.13287	23645.6
347.22147	3100808.0
347.29309	188239.3
400.97369	6775.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GJB
PEPMASS=347.293753
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -88.0167; sirius atomic difference: -3C, -4H, -3O; buddy atomic difference: -3C, -4H, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GJB
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GJB
SCANS=178
ADDUCT=[M+H]+
EXACTMASS=346.286453280241
FORMULA=N/A
SPLASH=splash10-00dr-4900000000-630f60a529a42d35f0cb
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
50.13421	543.2
55.05497	975.3
65.77315	647.2
67.05479	993.9
69.07051	2551.1
70.01439	1320.6
70.01765	1215.9
71.08598	1126.4
72.07325	577.6
79.05487	773.6
81.07039	4991.8
83.08581	727.4
91.05439	843.7
93.07008	910.6
95.08588	6292.2
97.02848	740.9
99.04439	3274.2
99.08073	2616.6
105.07023	588.2
106.23273	637.5
107.08588	3171.9
109.10126	5253.3
119.08589	1163.4
121.10152	1311.0
123.11689	3428.8
126.80389	586.4
133.10132	1049.0
135.1167	2697.4
136.06171	10903.4
137.13255	2811.7
141.09091	4322.8
147.11684	1158.9
149.13297	1236.0
151.1113	708.6
153.00319	1146.0
154.0041	901.7
155.01857	853.1
156.01967	827.3
159.1165	827.2
161.13191	2524.0
163.14813	1466.5
171.01396	7456.8
172.01286	4783.9
173.01083	4170.3
173.13289	899.7
177.16307	852.1
187.14822	1034.6
203.17812	714.9
258.04172	724.3
268.14514	764.3
271.24088	1324.1
317.99457	565.0
329.2843	2451.3
330.2886	781.8
339.53281	682.4
347.29492	2176.1
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GJC
PEPMASS=347.294112
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -88.0164; sirius atomic difference: -3C, -4H, -3O; buddy atomic difference: -3C, -4H, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GJC
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GJC
SCANS=179
ADDUCT=[M+H]+
EXACTMASS=346.28681211910003
FORMULA=N/A
SPLASH=splash10-059b-4910000000-7104a8019d51c89b9fc6
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
55.05502	1235.4
57.07069	2725.7
62.02586	607.0
67.05499	3236.6
69.07057	3590.5
70.68064	798.5
70.68411	904.2
71.0498	965.4
71.08617	1407.8
73.02915	696.1
73.42554	701.5
79.055	837.9
81.07042	15032.3
82.13249	612.1
83.0862	1276.3
84.99627	642.7
85.06534	944.0
89.06	675.9
91.05484	793.3
93.07029	6764.8
95.07996	1309.3
95.08588	18753.9
97.06519	690.5
97.10162	790.3
99.04443	11907.1
99.08102	2956.0
102.0312	596.6
103.71977	593.9
105.07024	3256.2
107.08591	8823.5
109.06487	672.7
109.10149	12921.3
111.08048	784.8
119.08561	3559.2
121.10121	7162.3
123.08089	2582.8
123.11679	7669.1
125.09623	1410.3
133.10115	6802.6
135.11685	5567.4
136.06161	17393.6
137.13237	7873.3
139.11165	803.4
141.09103	12255.1
145.10133	1217.3
147.11691	6018.4
149.13284	6294.0
151.11197	2901.8
151.14806	936.6
153.00342	1561.3
153.09029	707.9
154.00333	1008.4
155.00017	974.1
155.01909	1576.4
156.01997	991.8
157.0155	1316.2
159.11632	2985.3
161.1326	5089.0
163.14812	4846.6
165.12599	652.3
171.01366	7917.2
172.01414	3633.1
173.01102	3745.8
173.13268	1508.0
175.14832	3861.8
177.16353	2694.9
187.14777	1120.4
189.16319	943.1
191.17879	839.8
201.16333	2915.2
203.1796	3814.5
215.17984	1424.4
217.19498	2629.4
219.21063	5637.8
255.21111	1359.2
269.2276	1164.6
271.24243	6590.4
311.27316	4414.7
329.28452	6677.4
344.40283	644.8
347.2951	3226.9
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GJD
PEPMASS=347.293748
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=27.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -88.0168; sirius atomic difference: -8C, -4H, 2N, -1O; buddy atomic difference: -3C, -4H, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GJD
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GJD
SCANS=180
ADDUCT=[M+H]+
EXACTMASS=346.28644844
FORMULA=N/A
SPLASH=splash10-0uxs-1968000000-7e7201d397238273378c
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
83.0853	204.0
85.09978	204.0
93.07077	224.0
94.07078	212.0
95.08496	468.0
95.66634	60.0
96.08292	52.0
97.09698	212.0
99.11137	44.0
105.06865	168.0
107.08344	72.0
109.10108	440.0
109.11456	208.0
110.10186	48.0
110.2187	20.0
111.11673	208.0
113.09033	220.0
113.13685	296.0
114.47936	20.0
119.08097	208.0
121.09628	400.0
121.12029	268.0
122.22992	152.0
123.1151	200.0
133.10187	256.0
135.11165	204.0
137.05742	244.0
147.11684	460.0
147.3278	120.0
148.12054	208.0
148.32367	20.0
149.05334	20.0
149.13293	260.0
161.13223	188.0
163.14668	228.0
165.12596	652.0
165.14778	184.0
167.17999	280.0
175.06203	196.0
175.14883	520.0
177.60959	20.0
179.11237	212.0
179.13843	360.0
179.17889	192.0
180.15953	196.0
181.1268	172.0
181.39714	160.0
183.17136	160.0
185.15161	208.0
186.91142	56.0
189.16515	532.0
190.1653	220.0
190.97217	120.0
191.17828	172.0
202.42787	224.0
202.72498	100.0
203.15263	136.0
203.17731	888.0
203.43892	80.0
204.17685	236.0
204.67429	100.0
205.18086	80.0
205.86488	20.0
207.14763	120.0
212.19392	20.0
217.19241	492.0
218.19864	480.0
219.11584	68.0
221.33444	20.0
221.70728	88.0
229.07019	172.0
231.20206	240.0
233.12598	160.0
235.67358	20.0
237.23573	68.0
244.71942	20.0
246.22699	236.0
260.15408	192.0
260.24387	152.0
262.26508	220.0
263.24796	220.0
265.1351	224.0
265.25165	128.0
269.16956	216.0
273.2207	20.0
273.24371	204.0
274.27328	236.0
277.20477	180.0
282.32898	20.0
290.17944	304.0
292.15378	236.0
301.28568	1132.0
302.29037	184.0
302.35986	252.0
302.97311	20.0
303.29153	212.0
303.81802	76.0
304.30682	252.0
304.7648	80.0
305.20224	208.0
308.12317	176.0
311.21121	400.0
314.6976	288.0
314.77167	140.0
319.29877	420.0
319.34174	192.0
319.7753	68.0
320.30167	152.0
320.91037	64.0
321.31296	156.0
322.1795	44.0
323.38675	56.0
327.263	192.0
327.7919	96.0
328.27438	132.0
328.29959	160.0
329.28546	168.0
331.21661	68.0
341.7923	20.0
345.19965	212.0
345.24857	200.0
345.28348	148.0
346.26138	176.0
347.18719	272.0
347.26141	272.0
347.29102	372.0
347.76132	40.0
348.18161	100.0
348.23111	200.0
348.28055	340.0
348.32507	160.0
349.15421	220.0
349.2012	644.0
349.26074	220.0
349.30139	136.0
349.31	184.0
350.19019	80.0
350.27466	188.0
352.60886	104.0
379.88351	20.0
387.5318	20.0
401.21124	128.0
430.7496	20.0
435.32101	128.0
462.11447	20.0
483.28848	20.0
510.56329	20.0
561.29962	200.0
568.67139	20.0
571.64777	92.0
593.55725	20.0
600.56702	20.0
606.69696	44.0
656.65338	20.0
716.04608	20.0
763.00531	20.0
772.57391	20.0
807.42303	20.0
830.7218	20.0
838.76318	20.0
890.87842	20.0
1111.42371	20.0
1189.87585	20.0
1247.13171	20.0
1308.19092	20.0
1346.44006	20.0
1380.10254	20.0
1538.87122	20.0
1624.50793	20.0
1665.69568	20.0
1737.87122	20.0
1768.61279	20.0
1836.01221	20.0
1938.92285	20.0
1944.03857	20.0
2001.67273	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GJE
PEPMASS=347.29379
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=27.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -88.0167; sirius atomic difference: -9C, -4H, 4N, -2O; buddy atomic difference: -3C, -4H, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GJE
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GJE
SCANS=181
ADDUCT=[M+H]+
EXACTMASS=346.28648998
FORMULA=N/A
SPLASH=splash10-0f6t-0429000000-8db5cf7f83bed18752ce
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
84.06845	20.0
104.79671	20.0
109.09972	188.0
113.13958	228.0
118.74536	20.0
119.31144	20.0
121.09869	204.0
123.11749	228.0
125.10184	272.0
127.42275	64.0
128.06987	208.0
131.49864	20.0
133.09924	180.0
133.1543	20.0
137.09192	256.0
137.13382	232.0
139.06818	144.0
140.15102	108.0
145.09618	92.0
147.064	276.0
149.12761	240.0
155.10252	204.0
159.11171	188.0
159.83723	20.0
165.08472	228.0
165.12047	148.0
169.12183	60.0
176.03697	232.0
177.19414	20.0
178.12421	232.0
179.14183	332.0
179.1844	228.0
181.13495	312.0
184.15474	20.0
189.16298	164.0
191.18069	184.0
199.10324	172.0
206.24628	20.0
208.18362	20.0
210.25397	20.0
215.44252	20.0
217.19977	152.0
223.2088	156.0
224.6814	20.0
231.11862	104.0
233.19044	228.0
243.20749	228.0
254.24916	120.0
262.03922	184.0
264.65555	220.0
267.23288	144.0
272.25443	236.0
272.3299	40.0
277.16714	164.0
280.25366	20.0
284.26486	116.0
287.6973	140.0
288.1088	52.0
289.24707	76.0
292.26059	112.0
294.05096	20.0
301.29199	632.0
302.28827	404.0
303.29947	56.0
303.33755	20.0
304.17255	160.0
305.2518	156.0
305.85297	80.0
306.27725	164.0
307.14069	152.0
307.17902	316.0
311.18842	196.0
311.22369	204.0
313.13779	180.0
319.30402	368.0
319.72583	56.0
320.30551	504.0
321.31674	216.0
328.27432	104.0
329.20786	192.0
329.28854	452.0
330.21136	208.0
333.29999	132.0
336.11868	164.0
336.21344	204.0
338.27246	20.0
339.63763	20.0
345.20709	200.0
345.24402	148.0
345.30566	216.0
345.79092	188.0
346.29758	124.0
346.66391	204.0
347.04526	68.0
347.1423	172.0
347.18262	320.0
347.21933	308.0
347.25711	184.0
347.29721	216.0
348.1517	144.0
348.18536	144.0
348.21753	192.0
348.26617	188.0
349.19815	932.0
349.2728	540.0
349.30801	196.0
349.52356	80.0
349.64249	160.0
350.19656	148.0
351.83539	40.0
361.42719	20.0
372.2518	196.0
432.57852	20.0
439.36932	160.0
460.63483	20.0
469.24213	120.0
493.23911	148.0
541.66711	20.0
546.22479	20.0
598.54279	20.0
658.91028	20.0
672.78094	20.0
693.81073	20.0
700.90833	20.0
719.26892	20.0
757.04126	20.0
777.20404	20.0
788.08228	20.0
842.96667	20.0
846.1673	20.0
858.09271	20.0
901.35089	20.0
940.33728	20.0
994.40326	20.0
1043.89539	20.0
1084.18298	20.0
1089.35376	20.0
1089.53088	20.0
1108.39868	20.0
1154.46899	20.0
1187.57092	20.0
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1328.2417	20.0
1332.55603	20.0
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1365.77234	20.0
1417.08545	20.0
1440.71155	20.0
1476.33337	20.0
1533.57776	20.0
1642.66797	20.0
1656.01355	20.0
1710.57727	20.0
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1768.39026	20.0
1806.53088	20.0
1843.25146	20.0
1858.34656	20.0
1897.0072	20.0
1897.5094	20.0
1990.75842	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GJF
PEPMASS=347.293796
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=27.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -88.0167; sirius atomic difference: -3C, -4H, -3O; buddy atomic difference: -3C, -4H, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GJF
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GJF
SCANS=182
ADDUCT=[M+H]+
EXACTMASS=346.28649587
FORMULA=N/A
SPLASH=splash10-0f6t-0749000000-8d37d64f54a92a52057c
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
79.05726	272.0
83.08936	240.0
85.98273	68.0
93.06709	224.0
95.08433	196.0
105.07334	244.0
107.08977	264.0
107.61251	20.0
107.64139	20.0
109.10387	348.0
110.06185	284.0
110.20581	168.0
111.11761	340.0
112.11946	172.0
113.13427	320.0
119.08429	108.0
121.0255	236.0
121.06487	240.0
123.07681	252.0
123.11896	256.0
124.43471	20.0
125.13041	260.0
128.11169	184.0
133.09837	192.0
135.11526	904.0
135.74205	20.0
137.09109	152.0
137.12601	228.0
138.08914	20.0
138.70422	20.0
139.10811	204.0
139.14006	68.0
139.17055	156.0
147.11322	324.0
148.82849	20.0
149.12936	240.0
150.11421	276.0
150.83362	140.0
151.11174	696.0
151.15363	272.0
153.08821	144.0
161.1331	416.0
161.16652	340.0
161.60847	80.0
162.13712	188.0
163.04968	192.0
163.10808	96.0
163.14871	248.0
165.12727	964.0
165.166	120.0
166.90535	20.0
167.10831	236.0
167.1777	196.0
170.67879	20.0
172.74197	20.0
173.47696	20.0
175.15154	200.0
176.15538	176.0
177.16188	188.0
179.14163	424.0
180.15532	336.0
189.16217	720.0
191.10367	176.0
191.17421	376.0
193.16066	208.0
193.19595	356.0
194.19684	280.0
195.33435	220.0
199.53273	20.0
201.16479	176.0
203.18033	428.0
203.99431	140.0
204.17891	296.0
205.19998	228.0
206.48062	20.0
207.14104	264.0
207.17252	188.0
208.22685	124.0
209.2235	196.0
211.11411	160.0
215.18031	128.0
217.15033	240.0
217.19034	400.0
218.21211	244.0
219.02634	208.0
219.21037	252.0
220.20882	280.0
220.31393	20.0
220.95473	168.0
221.19119	192.0
222.6275	20.0
227.06015	112.0
231.20773	464.0
235.09232	248.0
235.20511	144.0
236.20316	164.0
238.4726	20.0
239.18228	228.0
245.22351	336.0
247.10851	264.0
247.13976	132.0
249.7751	84.0
253.18936	120.0
253.83826	48.0
254.56726	92.0
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BEGIN IONS
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PI=Pieter Dorrestein
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BEGIN IONS
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=27.0
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FILENAME=C26_library_final.mzXML
SEQ=*..*
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
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USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GJJ
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GJK
PEPMASS=347.293887
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=27.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -88.0166; sirius atomic difference: -8C, -4H, 2N, -1O; buddy atomic difference: -3C, -4H, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GJK
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GJK
SCANS=187
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MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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2000.6355	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GJL
PEPMASS=347.293976
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=40.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -88.0165; buddy atomic difference: -3C, -4H, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GJL
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GJL
SCANS=188
ADDUCT=[M+H]+
EXACTMASS=346.28667635527
FORMULA=N/A
SPLASH=splash10-00di-1911000000-b8236dc43de2ae3738c9
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive HF
IONIZATION=ESI
CHROMATOGRAPHY=LC
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347.30576	8474.3
347.31271	3026.6
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GJM
PEPMASS=347.293977
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -88.0165; sirius atomic difference: -3C, -4H, -3O; buddy atomic difference: -3C, -4H, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GJM
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GJM
SCANS=189
ADDUCT=[M+H]+
EXACTMASS=346.28667702023404
FORMULA=N/A
SPLASH=splash10-0002-9728000000-25e83df49649510e5d3d
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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347.25601	6041.8
347.29391	2513.5
348.25974	1577.8
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GJN
PEPMASS=347.294388
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -88.0161; sirius atomic difference: -3C, -4H, -3O; buddy atomic difference: -3C, -4H, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GJN
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GJN
SCANS=190
ADDUCT=[M+H]+
EXACTMASS=346.287087687623
FORMULA=N/A
SPLASH=splash10-000b-5932000000-ed3c890440c7a04db304
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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196.14085	944.2
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200.1516	874.5
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231.21019	1402.7
233.15291	1794.4
233.22572	19513.1
234.22916	1997.4
235.16893	97114.2
236.17206	10324.9
237.1833	6204.0
241.19365	1087.2
245.18906	1931.4
245.2274	1191.7
247.24187	12787.5
248.24463	971.5
249.18483	9891.4
251.20033	7191.3
253.12134	938.6
255.21043	1970.0
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287.27271	11085.0
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291.23175	11292.8
301.25287	3392.4
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305.24744	1692.9
305.28165	928.4
311.20114	1890.1
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329.21069	4532.2
329.24597	3829.4
329.28293	16650.2
330.28693	1915.8
346.27838	3711.7
346.31348	1769.1
347.25317	11417.9
347.29355	214235.5
348.25562	2524.2
348.29614	32498.9
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GJO
PEPMASS=347.293945
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=27.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -88.0166; sirius atomic difference: -3C, -4H, -3O; buddy atomic difference: -3C, -4H, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GJO
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GJO
SCANS=191
ADDUCT=[M+H]+
EXACTMASS=346.28664499
FORMULA=N/A
SPLASH=splash10-0uxs-1749000000-0dde936a873835a42e55
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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2002.20496	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GJP
PEPMASS=347.29391
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=27.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -88.0166; sirius atomic difference: -3C, -4H, -3O; buddy atomic difference: -3C, -4H, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GJP
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GJP
SCANS=192
ADDUCT=[M+H]+
EXACTMASS=346.28660993
FORMULA=N/A
SPLASH=splash10-0f6t-1849000000-44c5f2da4efcc7095850
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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1920.52856	20.0
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GJQ
PEPMASS=347.294053
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=27.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -88.0164; sirius atomic difference: -3C, -4H, -3O; buddy atomic difference: -3C, -4H, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GJQ
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GJQ
SCANS=193
ADDUCT=[M+H]+
EXACTMASS=346.28675266
FORMULA=N/A
SPLASH=splash10-0gbj-0859000000-ce7b5e2c626dc598617f
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
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END IONS

BEGIN IONS
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BEGIN IONS
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END IONS

BEGIN IONS
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PI=Pieter Dorrestein
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1833.99084	20.0
1874.08557	20.0
1888.69287	20.0
1956.14709	20.0
2000.01038	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GJU
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
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SPECTRUMID=GNPS2LIB00000009GJU
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GJU
SCANS=197
ADDUCT=[M+H]+
EXACTMASS=346.287068641921
FORMULA=N/A
SPLASH=splash10-053b-9500000000-03b076bd195b879b7327
MS2_EXPLAINED_INTENSITY=N/A
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348.29004	8344.5
348.69745	4269.6
349.18304	12831.4
349.2543	10617.9
349.29068	10337.3
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GJV
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GJV
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GJV
SCANS=198
ADDUCT=[M+H]+
EXACTMASS=346.286844521557
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MS2_EXPLAINED_INTENSITY=N/A
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163.14853	1895.7
203.17841	1333.2
329.28336	2338.1
344.09949	1217.6
347.29346	3126.3
359.50137	1279.7
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GJW
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=27.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GJW
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GJW
SCANS=199
ADDUCT=[M+H]+
EXACTMASS=346.28681623
FORMULA=N/A
SPLASH=splash10-0f6t-0549000000-b6f230bc3a077b3ce126
MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_MODEL=maXis impact
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END IONS

BEGIN IONS
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=27.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -88.0163; buddy atomic difference: -3C, -4H, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GJX
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GJX
SCANS=200
ADDUCT=[M+H]+
EXACTMASS=346.28686202
FORMULA=N/A
SPLASH=splash10-0f6t-0349000000-b6c108a80b1346496368
MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_MODEL=maXis impact
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588.65723	20.0
604.0025	20.0
611.82043	20.0
653.23853	20.0
653.54852	20.0
666.60321	20.0
722.92725	20.0
812.45221	20.0
820.85455	20.0
833.2608	20.0
888.07666	20.0
912.25635	20.0
962.06476	20.0
988.34961	20.0
993.19916	20.0
1014.10217	20.0
1059.15393	20.0
1068.79651	20.0
1080.854	20.0
1104.29944	20.0
1118.1897	20.0
1132.16003	20.0
1187.03137	20.0
1188.854	20.0
1214.00476	20.0
1227.88379	20.0
1278.66626	20.0
1351.22424	20.0
1358.14612	20.0
1375.32922	64.0
1389.95825	20.0
1410.99756	20.0
1412.63342	20.0
1456.40894	20.0
1530.35486	20.0
1561.31458	20.0
1580.06616	20.0
1619.20068	20.0
1629.60071	20.0
1708.53931	20.0
1734.25696	20.0
1758.05713	20.0
1785.4115	20.0
1817.06787	20.0
1819.06836	20.0
1869.21448	20.0
1971.18152	20.0
2002.93311	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GJY
PEPMASS=347.294143
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=27.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -88.0164; sirius atomic difference: -3C, -4H, -3O; buddy atomic difference: -3C, -4H, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GJY
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GJY
SCANS=201
ADDUCT=[M+H]+
EXACTMASS=346.28684274
FORMULA=N/A
SPLASH=splash10-0udi-1849000000-343b9c79351fbb7c22a4
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
81.0707	276.0
83.08607	740.0
85.06384	248.0
85.10161	248.0
89.05726	256.0
92.29235	20.0
93.06783	236.0
95.08656	548.0
98.60179	20.0
99.11769	288.0
105.06887	220.0
107.08599	648.0
109.09995	1228.0
111.11799	476.0
113.12628	152.0
117.66413	184.0
119.08324	216.0
120.08739	48.0
121.09923	184.0
121.7466	20.0
123.08064	244.0
123.1207	404.0
133.10049	1004.0
133.21133	84.0
134.8708	144.0
135.11929	532.0
136.12041	304.0
137.09166	160.0
139.1078	244.0
141.08908	248.0
143.01303	204.0
145.10057	220.0
147.11763	616.0
148.11713	188.0
148.35413	144.0
149.13211	744.0
151.10443	196.0
151.14937	140.0
155.10257	124.0
158.98647	20.0
159.11325	284.0
161.13138	1204.0
162.76617	20.0
163.10622	188.0
163.14925	220.0
164.14885	212.0
165.12531	384.0
165.16414	248.0
165.25868	52.0
171.1109	180.0
173.60339	156.0
175.11279	176.0
175.14651	272.0
177.13109	284.0
177.16284	244.0
179.14264	880.0
180.14508	248.0
181.15421	144.0
182.19656	304.0
185.13052	168.0
186.88747	116.0
189.16219	760.0
190.08897	180.0
190.16573	144.0
190.42351	68.0
191.71506	156.0
193.1918	228.0
196.31163	20.0
203.11871	204.0
203.17891	660.0
205.19173	412.0
206.20163	148.0
207.21629	216.0
209.18985	172.0
211.13521	120.0
214.14139	192.0
217.19412	592.0
218.19833	156.0
219.20381	64.0
221.18265	216.0
222.1926	200.0
225.94508	20.0
229.19298	208.0
231.20947	164.0
232.21555	244.0
232.99477	20.0
233.22241	152.0
233.68411	52.0
234.89825	156.0
235.20175	280.0
245.21918	204.0
245.35635	56.0
247.16579	216.0
249.22346	204.0
249.55939	44.0
253.19675	112.0
255.25392	88.0
259.24277	200.0
262.21848	124.0
263.23352	152.0
265.13348	76.0
267.2645	236.0
273.25986	216.0
275.27652	208.0
275.79459	32.0
276.19754	276.0
276.27023	256.0
277.23593	180.0
278.28955	208.0
282.64096	204.0
283.2663	200.0
287.26868	168.0
290.13647	20.0
291.14645	176.0
293.18869	160.0
294.16306	268.0
300.96326	20.0
301.28781	2948.0
301.45322	88.0
302.28763	968.0
302.85275	68.0
302.90463	88.0
303.29575	184.0
303.91925	116.0
304.77591	104.0
308.20407	284.0
309.1611	176.0
309.20303	152.0
311.2865	52.0
312.27991	176.0
315.1673	172.0
315.67926	100.0
315.71103	148.0
318.27008	76.0
319.10764	168.0
319.29999	1004.0
320.29758	592.0
321.30099	272.0
322.66168	120.0
324.03799	168.0
326.88922	72.0
327.43939	52.0
328.02243	72.0
329.16479	184.0
329.19727	196.0
329.28937	224.0
329.29968	184.0
330.24774	172.0
331.29263	200.0
333.79407	196.0
339.2132	116.0
345.16769	256.0
345.215	92.0
345.27042	144.0
345.38126	204.0
346.15384	68.0
346.22412	40.0
346.284	440.0
346.42761	32.0
347.1752	480.0
347.21851	256.0
347.25632	436.0
347.29056	480.0
347.96844	100.0
348.12067	252.0
348.18256	220.0
348.25986	368.0
348.29333	500.0
349.15259	160.0
349.19534	808.0
349.26831	728.0
350.23813	176.0
350.29898	344.0
350.51721	20.0
352.9444	168.0
363.28613	152.0
377.92032	20.0
378.82907	20.0
389.21503	168.0
392.77258	60.0
436.31845	136.0
462.89334	144.0
478.26709	132.0
485.63843	20.0
490.81299	20.0
492.36893	20.0
528.81702	20.0
557.32025	20.0
563.23529	48.0
590.26562	132.0
592.19434	20.0
620.92786	20.0
627.6684	96.0
683.41681	20.0
692.89258	152.0
726.20978	20.0
735.73401	20.0
769.92145	20.0
827.52362	20.0
865.1662	20.0
912.84857	20.0
913.5575	20.0
930.47772	20.0
1026.75049	20.0
1055.06091	20.0
1101.29431	20.0
1102.172	20.0
1106.06946	20.0
1148.3103	20.0
1373.12598	20.0
1439.78918	20.0
1440.53613	20.0
1506.84375	20.0
1530.67505	20.0
1571.85999	20.0
1650.41394	20.0
1677.28748	20.0
1729.18823	20.0
1782.76099	20.0
1829.94067	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GJZ
PEPMASS=347.2942
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -88.0163; sirius atomic difference: -3C, -4H, -3O; buddy atomic difference: -3C, -4H, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GJZ
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GJZ
SCANS=202
ADDUCT=[M+H]+
EXACTMASS=346.2869
FORMULA=N/A
SPLASH=splash10-0002-6923000000-ca058ac24b47ac6ee874
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
53.03905	7844.0
55.01834	18014.3
55.05202	9666.1
55.05468	137217.6
57.03389	23395.4
57.07031	370314.8
59.04945	6418.9
60.48331	3968.1
65.03903	12819.0
67.01812	187470.6
67.05451	432785.4
69.03388	8394.6
69.07015	258995.6
71.0494	37159.3
71.08576	88642.2
77.03893	7206.1
79.05434	361272.1
81.03368	6858.6
81.06996	680978.7
83.0491	29771.3
83.08556	165503.3
85.02857	17320.1
85.06477	37997.7
85.10122	30237.6
90.57842	4958.1
91.05412	146880.0
93.06983	820514.4
95.04906	38518.2
95.08544	615113.9
97.0647	65789.2
97.10103	105724.4
98.09007	5005.5
99.04396	311254.2
99.08032	21605.2
101.05929	5937.2
105.06979	245808.8
107.04885	11553.3
107.0854	679544.3
109.06467	33885.4
109.10107	345120.6
111.04392	5367.4
111.08041	36921.5
111.11674	27257.7
113.05985	7667.1
113.09596	19874.4
117.06962	41669.7
119.08543	184359.1
121.06464	18739.4
121.10103	844097.1
123.08019	25265.0
123.11669	144988.2
123.71757	6134.1
125.09595	24022.3
127.03881	876669.9
127.10235	7516.1
127.11152	103760.9
129.06992	25015.7
131.08522	132200.0
133.10095	144227.7
135.08081	12535.7
135.11661	503323.4
137.09601	23520.6
137.13222	47820.7
139.11171	20820.0
141.12712	26423.6
143.08524	36169.1
145.10107	134204.2
147.08003	13406.9
147.11667	110905.7
149.09552	30714.7
149.13234	190596.6
151.11162	19495.2
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153.09094	9334.5
153.12711	16319.6
157.10117	45278.8
159.11667	54680.9
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161.09624	9731.6
161.13223	59609.5
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163.11147	23853.0
163.14786	127967.9
165.12706	16246.3
165.16364	22366.0
167.10719	11619.2
167.14272	6581.6
169.15866	12120.6
171.11662	62602.5
173.13232	74626.7
175.11168	11737.5
175.1479	50560.3
177.12788	17382.5
177.16342	160765.9
179.14264	43440.4
179.17909	9443.5
181.12198	26192.8
181.15849	10571.5
183.17445	8232.0
185.13231	75502.2
187.13188	6025.5
187.14777	73644.2
189.12711	12211.9
189.16365	47515.4
191.14299	31439.0
191.17905	173574.5
193.12192	6056.8
193.15872	39153.3
195.13788	24724.2
195.17418	13696.7
199.14803	29988.4
201.05411	12136.3
201.16328	20385.0
203.06924	8136.2
203.14252	11952.9
203.17914	30416.1
205.15883	103248.4
205.19495	94591.8
207.13687	9548.0
207.17424	21311.2
209.15384	16318.1
213.16304	29790.1
215.17932	18606.7
217.04881	23628.5
217.15935	6821.3
217.19484	18491.4
219.17494	10473.3
219.21056	38404.2
221.15352	14696.3
221.19003	46088.7
223.16901	9280.4
227.07059	7115.8
227.1788	23326.7
229.04921	32180.6
229.19511	19957.0
231.06421	26113.2
231.17529	11407.3
231.20952	13848.9
233.18982	9618.4
233.22684	7160.9
235.09717	7581.7
235.16917	46967.1
235.20485	10642.4
237.18452	9296.0
241.19492	6002.2
245.08046	148605.4
245.19086	23628.5
247.06017	171238.0
247.20515	10217.2
249.1846	89956.2
251.20113	14117.0
257.04443	32252.3
259.09485	8042.5
259.2048	6920.8
263.09088	47832.0
263.20029	113687.4
265.21564	21273.3
271.06049	13337.3
273.07526	27804.1
273.22229	9725.9
277.21628	67178.8
283.24094	9723.4
287.08957	33156.6
289.07031	69457.4
291.23065	25548.7
297.07489	62376.6
301.25858	6343.9
301.28821	28557.6
305.24921	11979.6
311.27332	47675.6
315.08588	552612.7
319.29956	38459.0
329.10199	6204.0
329.2836	210393.5
347.11227	61672.8
347.29419	1473066.8
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GK0
PEPMASS=347.294277
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -88.0162; sirius atomic difference: -3C, -4H, -3O; buddy atomic difference: -3C, -4H, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GK0
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GK0
SCANS=203
ADDUCT=[M+H]+
EXACTMASS=346.286977373088
FORMULA=N/A
SPLASH=splash10-0002-3916000000-a7cba0dd5755657ae481
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
81.06995	3687.3
93.0699	2269.4
95.08551	7553.5
97.10123	1445.2
99.04403	2726.1
99.08064	1818.6
99.92012	1137.6
103.92505	1409.7
105.06978	1729.9
107.0854	4153.6
109.10118	4666.5
111.08062	1269.0
119.08564	1563.5
121.10094	3390.8
123.1171	2423.1
133.10085	2783.7
134.21332	1118.6
135.11681	1715.6
137.13272	3509.2
141.09074	4625.3
147.1179	1210.8
149.13197	1391.8
159.1172	1465.6
161.1322	2307.2
163.14801	1674.0
175.1476	1353.9
187.14926	1809.3
189.16389	1839.6
201.16376	1156.5
219.21048	1921.2
228.09189	1075.7
271.24216	2629.1
329.28397	2834.2
338.3877	1395.2
347.2561	26331.8
347.29413	3257.8
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GK1
PEPMASS=347.294293
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -88.0162; sirius atomic difference: -3C, -4H, -3O; buddy atomic difference: -3C, -4H, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GK1
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GK1
SCANS=204
ADDUCT=[M+H]+
EXACTMASS=346.28699255069404
FORMULA=N/A
SPLASH=splash10-0002-9815000000-cb30a2afa3cdce990341
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
55.05461	957.9
57.80653	955.9
67.0545	3470.4
75.00888	852.1
79.05426	2230.9
79.54759	1032.9
81.06997	4449.5
83.08552	1448.8
91.05406	1383.0
93.07006	5282.4
95.08548	3717.9
103.92965	1074.2
105.07015	1375.7
107.08537	3566.7
109.10149	1610.2
121.10089	4991.7
123.11662	1195.2
131.08488	973.8
135.11667	2932.7
147.9724	1018.1
176.10458	1025.7
190.27481	1020.0
191.1792	1859.9
193.47557	1018.1
220.16489	1088.7
225.1497	1083.7
239.65604	1108.1
300.8714	1345.0
329.28265	1119.9
347.18277	2488.5
347.29431	11039.3
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GK2
PEPMASS=347.294261
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=27.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -88.0162; sirius atomic difference: -3C, -4H, -3O; buddy atomic difference: -3C, -4H, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GK2
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GK2
SCANS=205
ADDUCT=[M+H]+
EXACTMASS=346.28696097
FORMULA=N/A
SPLASH=splash10-0gb9-1947000000-a81388694904bbca792e
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
76.3472	20.0
81.07162	208.0
85.10572	248.0
93.06792	180.0
94.81975	156.0
95.0849	452.0
96.08804	248.0
97.10141	424.0
97.60029	228.0
97.74568	64.0
98.06828	292.0
98.17461	20.0
99.11643	248.0
100.01304	20.0
107.08733	196.0
109.01425	20.0
109.10167	496.0
111.08301	156.0
111.11805	448.0
112.35214	20.0
114.92908	104.0
119.09073	284.0
119.39388	68.0
121.09978	764.0
123.11821	480.0
124.11983	216.0
125.12946	284.0
125.3932	44.0
133.10048	468.0
133.93529	20.0
135.1196	392.0
135.50201	60.0
137.09413	196.0
137.13344	172.0
139.10793	176.0
142.84671	20.0
147.11951	712.0
149.03902	204.0
149.09837	212.0
149.13446	184.0
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338.33435	20.0
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446.75034	20.0
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482.06635	20.0
491.14819	20.0
511.94284	20.0
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576.59369	20.0
576.80847	20.0
597.66724	20.0
654.30988	20.0
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679.36572	20.0
694.6745	20.0
699.26672	20.0
717.21716	20.0
757.83398	20.0
912.86993	20.0
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976.24988	20.0
999.97711	20.0
1012.66541	20.0
1046.89636	20.0
1087.26086	20.0
1099.84338	20.0
1109.83447	20.0
1122.70654	20.0
1178.43506	20.0
1186.80981	20.0
1218.11987	20.0
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1390.4718	20.0
1404.75598	20.0
1432.76074	20.0
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1514.33032	20.0
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1572.26819	20.0
1589.2616	20.0
1619.85596	20.0
1664.03918	20.0
1810.10547	20.0
1813.82043	20.0
1821.30408	20.0
1858.28516	20.0
1890.26672	20.0
2002.9895	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GK3
PEPMASS=347.294312
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -88.0162; sirius atomic difference: -3C, -4H, -3O; buddy atomic difference: -3C, -4H, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GK3
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GK3
SCANS=206
ADDUCT=[M+H]+
EXACTMASS=346.287011523438
FORMULA=N/A
SPLASH=splash10-00mk-6934000000-05db62108b80c0405569
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
50.93428	1215.8
54.29688	1307.5
55.01828	2875.4
55.05469	19906.7
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66.76668	1792.8
67.01816	57771.8
67.05092	3019.7
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73.49284	1400.8
79.05438	47785.8
81.06995	76412.5
83.04929	5348.6
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85.02814	2503.9
85.06487	6707.8
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101.05989	1812.9
105.06973	29103.2
107.04908	2028.4
107.08544	89206.4
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109.10116	42353.3
111.08018	6176.8
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113.05922	2215.1
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121.10107	112923.3
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191.17918	20354.0
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199.14838	3971.0
201.1635	3470.3
203.17845	3679.6
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205.19463	13732.3
207.17415	4224.1
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214.25266	1773.1
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217.0497	6890.3
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219.21092	4118.7
221.15343	2473.9
221.18961	4922.9
227.07047	3011.2
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229.04926	11468.4
229.19513	2190.8
231.0648	8695.3
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235.16888	6405.4
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245.08073	43415.0
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247.05986	48786.8
249.18445	10737.1
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255.06453	6102.8
257.04376	10082.4
263.09064	13860.3
263.19992	18139.3
265.2146	2178.1
271.05914	4542.7
273.07553	10444.8
273.18481	4909.7
277.21509	6341.8
287.09061	12164.0
289.0705	22079.1
291.23138	3207.9
297.07538	21239.1
305.10257	2785.6
311.27359	6711.1
315.08591	184568.3
317.16199	1732.7
319.29828	2089.6
329.17313	4603.6
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347.03183	3515.9
347.11237	20979.7
347.1835	18139.8
347.22385	6404.7
347.29422	223763.3
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GK4
PEPMASS=347.294316
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -88.0162; sirius atomic difference: -3C, -4H, -3O; buddy atomic difference: -3C, -4H, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GK4
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GK4
SCANS=207
ADDUCT=[M+H]+
EXACTMASS=346.28701591479603
FORMULA=N/A
SPLASH=splash10-0002-4922000000-963af1fa5547d7253f5a
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
50.78069	878.4
52.11101	884.7
55.0547	2787.3
57.03383	1025.5
57.07032	3720.6
67.0545	5302.4
67.65408	896.2
69.07018	3014.2
77.70982	932.3
79.05434	4765.7
81.07006	8281.3
81.34587	1046.1
83.08554	1918.4
88.90013	1098.8
91.05422	4980.9
93.07003	11568.2
95.0855	6410.9
96.87257	881.7
97.06503	2137.0
97.1014	1466.0
105.06976	3425.8
107.08561	9165.4
108.10935	945.1
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109.10099	5488.1
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111.0809	1468.7
117.06976	1244.4
119.08533	4973.2
121.06497	1245.2
121.10112	12892.2
123.0802	1807.3
123.11713	2081.1
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129.06981	2132.5
131.08583	3186.9
133.101	5295.8
135.08069	1763.8
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137.73282	1033.9
143.0854	3636.3
145.10088	5509.7
145.61096	1238.2
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149.09546	1143.9
149.13254	2031.0
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152.04268	3094.4
153.04393	1736.4
155.08517	1406.4
157.1011	3781.4
159.11696	4562.6
161.09639	1701.4
163.14734	1921.7
169.10153	1035.6
171.1167	3767.4
173.13234	2080.3
175.14772	1594.1
177.1646	1220.1
177.25209	995.1
185.09523	1379.6
185.13249	1843.1
187.1488	2167.2
189.09151	1317.6
189.16353	2503.5
191.17871	1324.6
195.11635	1309.6
203.17914	2068.8
205.15871	1168.9
205.19547	1236.5
208.95253	1161.7
209.13194	1436.1
211.14929	1232.4
213.12862	1441.8
213.1637	4996.9
221.15211	1049.6
227.17986	3826.8
229.15794	1204.4
231.17387	1278.2
233.77002	1235.4
237.1631	1162.5
255.17404	4011.7
273.18378	2072.6
301.1796	1243.0
329.21097	1122.7
329.28189	1886.9
329.94922	1215.8
347.18198	3057.8
347.22168	12311.8
347.29401	19581.6
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GK5
PEPMASS=347.294403
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -88.0161; sirius atomic difference: -3C, -4H, -3O; buddy atomic difference: -3C, -4H, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GK5
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GK5
SCANS=208
ADDUCT=[M+H]+
EXACTMASS=346.287103076172
FORMULA=N/A
SPLASH=splash10-0002-2927000000-f4e4b37d0d64f95ad318
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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56.88215	3678.5
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66.54041	4795.5
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71.08624	46978.2
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83.08597	40920.2
85.1016	21901.8
88.89723	4866.0
95.04926	6460.8
95.08593	52928.7
97.10158	32073.1
99.04415	5716.0
105.07016	5997.7
107.04175	6918.2
107.04942	292457.0
107.05689	10560.6
107.08572	6024.8
109.06499	27079.1
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111.117	14382.6
113.964	8610.2
119.04912	6025.7
119.08601	9288.6
121.06475	18784.5
123.04397	15892.5
123.11684	17328.8
125.1325	7946.6
131.08583	10133.6
133.0648	161880.4
133.10118	9177.4
135.07967	5324.5
137.05951	31473.0
137.13252	7525.3
139.98833	25752.7
143.07227	5092.4
147.08043	133361.2
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154.98979	9687.3
157.10127	14448.4
159.11662	12652.1
161.09586	42580.9
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171.11818	5659.1
175.11174	10032.2
183.11693	12301.0
184.35619	4651.5
185.1321	6939.1
193.97693	4453.0
195.11658	5380.2
197.13275	17028.0
203.17892	8337.9
211.1479	27102.2
213.16368	56520.4
229.1584	13149.5
231.17439	57207.3
233.19086	4877.7
239.23701	18001.4
247.2052	5417.7
248.17699	12508.4
251.1795	13001.5
273.18146	5249.1
283.16998	20274.9
285.18451	17184.9
293.19214	7795.8
301.18008	15515.9
303.19528	5322.4
311.19925	32314.7
312.88269	5493.9
329.1749	9679.2
329.21149	26450.2
329.28329	43448.6
332.27948	5132.6
347.1843	21375.8
347.22186	422295.8
347.29279	247605.0
396.58646	5707.2
426.14151	5673.4
456.87454	4964.8
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GK6
PEPMASS=347.294333
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -88.0162; sirius atomic difference: -3C, -4H, -3O; buddy atomic difference: -3C, -4H, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GK6
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GK6
SCANS=209
ADDUCT=[M+H]+
EXACTMASS=346.287032764221
FORMULA=N/A
SPLASH=splash10-0002-1955000000-c0a4fd4bd0b4e3e8212b
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=SCIEX
INSTRUMENT_MODEL=TripleTOF 5600
IONIZATION=ESI
CHROMATOGRAPHY=LC
51.02778	0.0
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145.10071	0.2
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149.09903	0.0
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151.11302	0.3
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153.09001	0.2
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157.10219	0.1
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161.13216	0.4
161.4274	0.0
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167.10771	0.0
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BEGIN IONS
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BEGIN IONS
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302.29236	692.0
302.33887	68.0
302.4733	48.0
303.23093	124.0
303.53564	124.0
304.18713	152.0
305.2421	208.0
307.21805	232.0
311.17862	224.0
311.22772	160.0
312.50912	120.0
312.76221	40.0
317.16879	208.0
318.21762	228.0
318.81369	20.0
319.30225	1004.0
320.17462	288.0
320.30768	276.0
325.1991	228.0
327.29968	112.0
329.17978	100.0
329.23389	232.0
329.28436	132.0
329.31683	88.0
335.79517	124.0
345.23331	132.0
346.19849	148.0
346.23514	132.0
346.26877	116.0
347.18396	580.0
347.25131	708.0
347.28802	524.0
348.18396	100.0
348.25763	228.0
348.29153	116.0
348.42139	36.0
349.11194	168.0
349.19754	1020.0
349.27997	384.0
349.35342	80.0
349.64703	64.0
350.48764	96.0
354.69833	20.0
373.14307	52.0
392.27969	20.0
406.35788	20.0
412.91217	20.0
421.65524	20.0
432.33151	20.0
448.24042	20.0
457.90927	60.0
465.79587	20.0
473.64163	20.0
476.37558	20.0
489.35822	20.0
495.29541	172.0
505.51456	20.0
526.91376	20.0
542.37653	20.0
569.40509	20.0
574.28259	20.0
580.3009	20.0
603.05145	20.0
621.61639	20.0
680.90759	20.0
706.7536	20.0
717.91168	20.0
735.34888	20.0
758.11548	20.0
758.81079	20.0
785.32965	20.0
811.09186	20.0
844.51044	20.0
880.14221	20.0
937.67126	20.0
964.5177	20.0
977.38995	20.0
981.32178	20.0
986.84717	20.0
1016.46149	92.0
1041.65735	132.0
1054.05151	20.0
1073.4248	20.0
1094.1842	20.0
1210.70398	20.0
1222.29712	20.0
1224.07007	20.0
1236.99915	20.0
1242.89331	20.0
1270.59656	20.0
1286.32678	20.0
1299.89502	20.0
1306.18848	20.0
1315.73291	20.0
1366.12085	20.0
1377.32703	20.0
1450.38953	20.0
1450.64697	20.0
1557.2688	20.0
1565.54834	20.0
1593.19189	20.0
1607.69812	20.0
1612.62	20.0
1719.4314	20.0
1722.06201	20.0
1747.44006	20.0
1773.87439	20.0
1812.59851	20.0
1872.58691	20.0
1877.18359	20.0
1953.53406	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GKA
PEPMASS=347.294484
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -88.016; sirius atomic difference: -3C, -4H, -3O; buddy atomic difference: -3C, -4H, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GKA
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GKA
SCANS=213
ADDUCT=[M+H]+
EXACTMASS=346.287184016055
FORMULA=N/A
SPLASH=splash10-0002-3937000000-3d3b9e7f5925576e8eb6
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
55.05478	2247.2
57.07036	4192.1
67.05455	5190.5
69.07026	3267.1
79.05426	2838.4
81.07011	7580.9
83.04934	1115.5
83.08561	2324.3
85.0648	1502.9
90.33581	930.5
91.05422	2346.0
93.06994	8551.7
95.049	1893.9
95.08553	10538.1
97.06475	2383.8
97.10107	1984.4
105.06995	3407.3
107.04899	1242.4
107.0855	10023.0
109.06459	2897.8
109.10111	5997.2
117.06978	1085.0
119.08558	4881.1
121.0649	2230.5
121.10123	9280.4
123.08028	1594.6
123.11701	2893.4
124.10597	1105.3
125.09598	1262.5
127.00001	1284.9
127.11187	1219.4
131.08568	2164.1
133.065	1278.7
133.10103	5150.3
135.08096	2145.7
135.11632	6588.3
137.09587	2548.8
138.6347	1044.6
143.08524	2002.7
145.06497	1328.4
145.10086	3055.5
147.04398	1050.2
147.08018	2189.5
147.11664	3813.3
149.05983	1596.7
149.09624	2397.8
149.13254	2321.9
150.97061	1351.6
151.11145	1570.6
157.10098	2155.3
159.11659	4478.9
161.06049	1615.6
161.09621	2593.9
161.13226	3087.2
163.07556	1627.0
163.11153	1593.4
163.14844	2369.6
165.09094	1435.1
165.12698	1046.6
167.10651	1977.5
169.10106	2552.9
171.11679	3874.3
173.09621	1384.0
173.13232	1801.6
175.07567	1730.7
175.1115	3561.4
177.09073	2331.0
177.16383	1936.6
179.10603	1226.0
185.13277	1338.4
187.11186	4056.0
187.14746	2661.5
189.12762	1340.7
195.11685	1638.8
197.13113	1336.6
199.1116	1510.0
201.09145	1656.3
201.12764	1359.5
203.1055	1861.4
203.14211	1072.3
213.12683	3102.0
225.12802	1971.0
227.14299	1316.1
227.18022	1277.8
241.1582	2730.8
251.17953	4153.9
255.17421	3267.8
259.16949	1353.5
263.19971	1672.1
265.15909	2673.5
269.18942	7650.5
273.18472	1495.8
283.16913	7865.4
283.20248	1694.9
287.16809	1482.9
287.20068	5202.6
297.18652	1283.2
301.17966	9568.6
301.21579	2616.0
311.20035	2030.5
319.12805	1382.4
329.17407	6916.2
329.21103	11759.9
329.24637	1674.0
329.28738	2905.6
347.13177	2169.5
347.18295	21322.9
347.22061	41075.7
347.25473	3460.0
347.29016	13709.7
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GKB
PEPMASS=347.294433
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -88.0161; sirius atomic difference: -3C, -4H, -3O; buddy atomic difference: -3C, -4H, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GKB
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GKB
SCANS=214
ADDUCT=[M+H]+
EXACTMASS=346.28713261343603
FORMULA=N/A
SPLASH=splash10-006t-7906000000-8d6e49671a3e3bcc18e8
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
68.00732	1095.5
68.32555	950.3
68.7567	912.4
69.07011	1015.2
71.04941	1047.4
78.15949	1029.3
81.06992	5334.4
93.06973	2032.0
95.08563	2731.6
99.04417	1948.3
109.1013	4859.7
121.10113	4417.9
123.11691	4138.5
133.10158	1443.2
137.13242	2215.7
150.04967	1057.4
151.11208	1205.4
175.11572	1213.7
196.66341	1086.1
309.91397	1322.3
329.28485	2299.7
347.21725	1540.6
347.25513	7159.5
347.29379	2855.9
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GKC
PEPMASS=347.294472
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -88.016; sirius atomic difference: -3C, -4H, -3O; buddy atomic difference: -3C, -4H, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GKC
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GKC
SCANS=215
ADDUCT=[M+H]+
EXACTMASS=346.287172487858
FORMULA=N/A
SPLASH=splash10-054k-9625000000-8bd873a337cc0fb0676d
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
57.07035	2211.6
66.80566	885.6
67.05451	2924.3
69.07023	1763.1
72.7947	811.7
72.98256	1081.4
77.83932	927.4
79.05447	2659.4
81.06998	3641.4
83.08594	932.2
86.17407	1121.4
90.27229	968.7
93.06975	4785.1
95.08552	2684.5
105.08732	949.8
107.08559	3191.3
109.10117	2731.7
121.10092	3527.0
127.03856	5090.0
135.11664	2024.4
145.10033	929.3
177.16386	1167.6
185.68874	999.1
205.01352	1089.8
205.15918	1234.9
237.87738	1237.4
247.05971	1488.1
277.21503	1411.3
281.9744	1009.6
315.08539	2522.1
329.27997	1668.5
347.18182	2386.2
347.22247	1238.8
347.29517	8016.9
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GKD
PEPMASS=347.294413
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -88.0161; sirius atomic difference: -3C, -4H, -3O; buddy atomic difference: -3C, -4H, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GKD
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GKD
SCANS=216
ADDUCT=[M+H]+
EXACTMASS=346.28711307017403
FORMULA=N/A
SPLASH=splash10-007k-6901000000-2d5d6ab9550ba92542c5
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
55.83665	768.9
57.07027	1262.7
69.07013	2464.7
71.08595	1082.5
73.9512	855.2
77.33459	975.8
81.07005	3279.1
83.08553	1541.1
85.06441	1090.5
89.50045	995.1
93.06992	1797.4
95.08556	3721.6
98.02905	948.0
107.08509	1397.4
109.10105	2457.2
119.08559	1901.4
121.10116	3806.6
123.11677	4212.1
133.10117	3923.6
135.1167	1611.8
138.72197	940.6
143.2986	915.6
147.11646	2386.2
149.13257	1286.3
154.19894	1062.8
161.13159	1266.8
163.14767	1974.4
170.81927	1165.2
208.67194	1201.0
230.1572	1062.5
292.48813	1057.2
329.28287	1128.8
347.25674	2284.6
347.29382	3249.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GKE
PEPMASS=347.294459
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -88.016; sirius atomic difference: -3C, -4H, -3O; buddy atomic difference: -3C, -4H, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GKE
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GKE
SCANS=217
ADDUCT=[M+H]+
EXACTMASS=346.287159375938
FORMULA=N/A
SPLASH=splash10-0532-7911000000-60d2c69eed6af522b25b
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
50.06122	914.9
50.81753	920.8
51.47539	887.1
53.31208	962.0
54.16275	941.5
55.05468	3918.0
55.13769	999.5
56.74305	1032.1
57.07035	14813.6
57.25896	1081.5
66.63609	970.2
67.05451	2804.8
69.07017	13627.7
69.96396	1112.1
71.08577	18562.6
71.08956	1408.0
79.05426	1898.8
81.07	12990.9
83.08563	11821.4
85.06515	1609.3
85.10116	9679.2
93.06987	8339.8
95.08546	17395.0
97.06483	3342.1
97.10106	7771.6
105.06954	4163.1
107.08546	10217.4
109.10117	13282.9
111.11681	3624.3
119.08546	6582.1
121.10122	8710.3
123.11641	7890.3
125.13209	2764.3
131.08565	1808.8
133.10104	6876.7
135.08072	1695.6
135.11664	6548.7
137.09613	1627.6
137.13271	3922.1
139.07547	2177.1
143.08592	1670.3
145.10088	4522.9
147.07953	1373.9
147.11682	13927.1
149.09615	1652.9
149.13292	3461.9
151.11145	1669.8
151.14807	1528.8
153.09111	3273.0
161.09576	3906.4
161.13248	5142.4
163.11093	1724.5
163.14787	2342.3
165.0898	1607.7
167.10703	3147.0
171.11646	2514.2
173.1326	2772.5
175.11101	2739.2
175.14778	5520.6
177.16405	1372.4
179.10732	2580.5
181.12172	2048.2
187.14851	2301.2
189.12711	3541.2
189.16374	2951.4
191.1429	1229.8
193.12257	3208.3
194.66479	1316.8
199.14824	1419.0
203.1431	1618.0
207.13754	8957.4
207.17513	2549.3
217.15895	2971.4
220.86971	1241.6
221.15382	3938.6
235.16862	6137.5
249.18503	4161.8
263.2012	1569.2
287.2735	1357.0
319.29886	8026.4
329.24677	1273.6
329.28378	1933.7
347.25656	2510.5
347.29501	10274.4
347.33957	3478.4
354.74493	1212.3
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GKF
PEPMASS=347.294438
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -88.0161; sirius atomic difference: -3C, -4H, -3O; buddy atomic difference: -3C, -4H, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GKF
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GKF
SCANS=218
ADDUCT=[M+H]+
EXACTMASS=346.287137916476
FORMULA=N/A
SPLASH=splash10-0a5a-6920000000-8ea08656f37399f53ac5
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
50.94881	1046.8
55.05471	5257.6
57.07042	20105.5
59.04952	1301.0
60.34633	1086.2
67.05467	2707.4
69.07029	15605.9
71.08594	23158.9
79.05462	2030.1
81.07014	18074.0
83.08578	19940.8
85.10137	11880.5
89.05984	4923.7
91.84168	1146.7
93.07	16561.3
95.08563	26519.9
96.089	1228.5
97.0648	2061.6
97.10131	20732.6
99.04408	2686.7
99.0809	1193.0
100.22282	1147.0
105.06976	9997.3
107.08575	21143.8
109.10144	25870.2
111.11016	1311.5
111.11685	10731.2
119.08582	10943.1
121.10126	17069.3
123.08079	1579.9
123.11693	14900.3
125.09614	2341.7
125.13265	2537.3
129.17801	1105.0
131.08556	1509.0
133.10139	21923.0
135.08055	1396.2
135.11697	14304.2
137.13281	5946.2
139.07596	6310.1
143.08543	1211.8
145.10213	1586.6
147.11708	14424.7
149.09692	2090.2
149.13284	10072.0
151.09618	1301.7
153.09113	5826.0
157.10178	1126.4
159.11748	2255.4
161.13272	29109.7
162.13649	2100.4
163.14873	6671.0
165.09138	2328.1
167.1073	2388.0
169.16916	1062.7
173.13344	1521.3
175.11285	1541.2
175.14891	10581.9
177.1644	4696.9
179.10677	2778.9
181.1226	4361.2
185.13293	1777.4
189.16412	6065.0
193.12271	5379.7
203.14371	2003.6
203.17981	11084.3
207.1385	4688.6
215.12747	10131.5
217.19513	2736.5
221.15388	8576.4
231.17363	1698.7
231.21092	1772.7
233.22664	1592.8
235.17052	1757.2
249.18629	2026.6
259.15427	2262.7
263.20013	2727.2
287.27365	19742.2
329.28418	4760.0
347.18033	1719.2
347.2258	1512.2
347.29498	19096.5
348.29321	1270.3
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GKG
PEPMASS=347.294448
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=27.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -88.0161; sirius atomic difference: -3C, -4H, -3O; buddy atomic difference: -3C, -4H, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GKG
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GKG
SCANS=219
ADDUCT=[M+H]+
EXACTMASS=346.28714762000004
FORMULA=N/A
SPLASH=splash10-0gba-1967000000-e1fbfd1b0c028fbb113b
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
75.32407	264.0
81.06985	192.0
83.08517	148.0
85.10507	260.0
93.07116	212.0
95.08514	248.0
95.55484	20.0
95.89912	20.0
96.09	308.0
97.09943	428.0
99.04124	84.0
99.0828	204.0
100.08463	132.0
107.08578	580.0
109.09985	320.0
111.07883	240.0
111.11236	200.0
112.94294	20.0
114.21625	20.0
116.62106	20.0
119.0813	300.0
121.10364	280.0
123.12073	248.0
124.12311	332.0
125.13177	240.0
130.52466	20.0
133.10271	716.0
135.11584	300.0
135.49277	72.0
137.13293	264.0
137.37595	60.0
138.72366	20.0
139.11156	176.0
147.11801	396.0
149.13237	364.0
150.1367	156.0
151.1115	204.0
151.14684	264.0
152.11624	272.0
153.12563	196.0
154.12354	20.0
155.17422	212.0
161.13234	320.0
163.15247	216.0
163.39803	20.0
165.06673	184.0
165.13005	820.0
165.15869	88.0
169.15532	200.0
175.04651	52.0
175.14377	436.0
176.13974	252.0
177.16364	404.0
179.14233	552.0
179.16566	200.0
180.14622	168.0
188.14438	248.0
188.50722	28.0
189.16112	332.0
189.20387	60.0
189.26129	44.0
189.42268	92.0
189.95113	20.0
191.17664	296.0
193.19516	172.0
194.19395	148.0
199.15361	204.0
201.16457	156.0
201.73451	152.0
203.1817	436.0
204.19418	268.0
207.10352	164.0
207.16646	48.0
209.1225	124.0
209.58559	20.0
213.16359	220.0
217.1916	672.0
218.03543	180.0
218.21159	160.0
220.35765	20.0
221.14923	168.0
223.29182	276.0
227.14035	172.0
231.21217	268.0
231.62346	20.0
232.17746	132.0
232.21381	280.0
233.08406	244.0
237.12592	224.0
238.98158	104.0
240.04918	220.0
240.07074	100.0
246.22699	160.0
248.23688	152.0
249.22314	244.0
253.25146	176.0
257.11307	168.0
259.21481	196.0
259.24042	80.0
261.13876	268.0
263.12787	120.0
263.23108	224.0
264.23834	268.0
273.25391	168.0
275.20453	192.0
275.27072	208.0
277.13718	140.0
277.24969	244.0
285.17706	140.0
287.26901	164.0
293.21957	224.0
297.82974	100.0
300.96338	68.0
301.28888	1164.0
302.30005	272.0
307.52036	52.0
308.59854	20.0
311.20575	152.0
311.27237	224.0
319.29935	724.0
319.56213	20.0
319.96384	56.0
320.21991	60.0
320.30237	220.0
320.55438	20.0
327.29153	60.0
328.29572	172.0
329.16074	100.0
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331.1402	252.0
331.18723	144.0
337.20178	224.0
339.85361	20.0
345.17725	200.0
345.27176	196.0
346.17157	188.0
346.26541	120.0
346.31213	40.0
346.38614	92.0
347.11783	164.0
347.17474	192.0
347.26035	456.0
347.29333	356.0
348.18076	284.0
348.23907	140.0
348.28708	196.0
348.32162	224.0
349.15982	436.0
349.19662	936.0
349.24463	36.0
349.27621	452.0
349.75751	148.0
350.19806	236.0
350.25214	180.0
350.52008	148.0
351.4288	40.0
352.42456	52.0
352.57385	124.0
353.64224	20.0
363.44415	20.0
367.16776	144.0
371.9371	20.0
378.63806	20.0
383.12305	104.0
386.55881	84.0
413.17761	128.0
452.2464	240.0
472.23517	128.0
484.88141	92.0
508.87537	20.0
509.05475	20.0
543.19006	20.0
561.04266	20.0
573.1571	88.0
585.1701	20.0
590.44775	20.0
605.18005	104.0
616.23364	68.0
640.93896	20.0
669.79309	20.0
672.24951	20.0
673.84827	20.0
693.59033	20.0
708.74005	20.0
710.3075	20.0
773.03595	20.0
773.30127	20.0
812.74353	20.0
821.79114	20.0
826.65375	20.0
842.24475	20.0
863.65082	20.0
878.73651	20.0
886.4082	20.0
903.37469	20.0
918.2597	20.0
925.55731	20.0
929.92908	20.0
938.07031	20.0
991.27686	20.0
1030.13086	20.0
1033.91162	20.0
1037.07825	20.0
1049.79285	20.0
1061.90479	20.0
1073.49329	20.0
1085.24951	20.0
1120.08362	20.0
1137.97205	20.0
1138.52197	20.0
1267.63953	20.0
1298.02112	20.0
1314.82056	20.0
1328.31323	20.0
1378.65857	20.0
1410.42456	20.0
1466.63232	20.0
1467.40906	20.0
1482.23511	20.0
1512.84546	20.0
1538.33716	20.0
1542.4646	20.0
1561.70752	20.0
1676.7793	20.0
1701.90454	20.0
1797.44946	20.0
1806.85083	20.0
1905.00623	20.0
1928.47937	20.0
1953.66003	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GKH
PEPMASS=347.294578
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -88.0159; sirius atomic difference: -3C, -4H, -3O; buddy atomic difference: -3C, -4H, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GKH
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GKH
SCANS=220
ADDUCT=[M+H]+
EXACTMASS=346.28727780964
FORMULA=N/A
SPLASH=splash10-0002-9701000000-20dcfc2d6401e2f3fa7e
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
50.33315	893.4
51.97218	1009.4
54.22265	808.2
54.64579	971.2
57.22124	1059.1
59.22117	946.8
81.06998	4457.2
95.08541	4484.2
99.04388	3946.3
107.08525	1183.1
109.10104	2587.8
121.10162	2045.9
123.11649	2083.5
135.11752	1517.7
141.09067	1239.1
141.35805	1081.4
143.70982	1038.8
160.74155	1023.9
188.02303	1258.7
293.91058	1315.3
329.28369	1506.7
347.29315	2091.4
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GKI
PEPMASS=347.294508
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -88.016; sirius atomic difference: -3C, -4H, -3O; buddy atomic difference: -3C, -4H, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GKI
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GKI
SCANS=221
ADDUCT=[M+H]+
EXACTMASS=346.287207803574
FORMULA=N/A
SPLASH=splash10-059b-2901000000-8e2b1d7cc949117bbacb
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
79.05489	14340.3
81.07053	93784.2
82.07381	3537.5
83.04971	4568.3
83.08617	32695.4
85.06529	12581.4
85.10162	2865.4
87.08142	2111.9
91.05472	7561.7
93.07046	36500.6
95.04965	7708.9
95.08608	222973.2
96.08959	7204.6
97.06521	10369.1
97.10172	20844.1
99.04444	4970.1
99.08067	10035.4
101.06005	3078.4
102.06421	1784.5
105.07026	16305.6
107.08591	74656.1
109.06527	19991.6
109.10159	169232.4
110.10513	6805.5
111.04473	4011.3
111.08075	18598.6
111.11691	9169.2
113.06018	12437.0
113.09657	5135.3
115.07558	5570.7
119.08583	30900.9
121.06508	5277.1
121.08842	2111.8
121.10147	99058.9
122.10449	2790.2
123.04456	8437.8
123.0808	44131.8
123.10789	3763.8
123.1171	121147.9
124.08447	2287.9
124.1207	3302.2
125.0599	4624.3
125.09621	10992.1
125.13309	3178.0
127.07612	4121.1
127.11188	3295.8
129.01897	4210.9
129.09135	6844.5
131.08586	4005.6
133.10136	30028.1
135.08043	12164.5
135.10648	3710.3
135.11697	81661.4
137.06009	8517.7
137.09621	65776.4
137.13258	74892.8
139.07553	9299.0
139.11183	8241.3
141.09111	7277.3
141.79581	1852.6
142.24551	2002.1
142.36435	1838.4
143.10687	4918.7
145.1012	12055.4
147.08064	5556.2
147.11707	18904.8
149.09627	11309.2
149.13264	43595.8
151.07581	7316.6
151.11185	19183.7
151.1483	10343.8
153.05576	1746.1
153.09117	4284.7
153.12764	5110.2
155.10667	24631.8
157.10172	5913.3
159.1169	15078.9
161.09633	5045.9
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163.07559	1735.6
163.11205	10501.2
163.14812	36700.0
165.09145	6216.8
165.12776	11505.2
165.16451	4488.8
167.10713	3998.8
169.08621	2050.4
171.10344	1927.8
171.11726	5662.0
173.09689	2800.8
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175.11246	5340.8
175.14818	13836.9
177.0916	2368.0
177.11392	2068.0
177.1277	10043.3
177.16388	46218.7
177.17863	3133.1
179.10692	5248.8
179.14412	12589.2
179.17963	3366.6
181.12167	3804.3
183.11729	2584.1
183.13921	2114.7
185.13335	4586.2
187.14804	10816.4
189.12766	5071.1
189.16371	10202.5
191.14395	9951.6
191.17999	13319.3
193.12267	6830.3
193.159	13493.3
195.13879	4275.9
197.13408	2259.9
199.14864	3689.4
201.12773	2002.1
201.16412	4657.7
202.21469	2047.9
203.14375	2172.1
203.17896	8484.8
205.15758	10137.3
205.19545	4417.0
207.17528	5401.2
209.15421	6291.5
213.16391	3129.9
215.1797	2850.0
217.19547	4972.7
219.13837	1966.7
219.17427	12309.4
219.21158	6497.2
221.15475	3829.1
221.19019	9021.7
223.1693	2852.7
229.15877	3021.3
233.15315	3427.1
233.19124	2650.5
235.1691	2659.2
235.20578	8494.3
237.18518	6201.6
241.21666	2184.5
245.18997	3059.0
249.18448	2158.5
249.22224	2699.9
255.13779	2005.3
266.22076	2671.6
269.22937	2105.0
277.21603	4075.0
280.22968	2118.6
287.20181	4197.0
289.18301	3007.8
289.21384	16684.5
305.24762	3797.0
311.23828	3143.0
311.27185	3355.6
315.19669	3072.2
315.23328	2341.0
319.30035	2759.3
329.2113	6428.0
329.24783	8348.4
329.28452	11142.3
347.21988	13517.2
347.25632	122691.7
347.29498	44202.3
347.33035	1949.6
347.33936	3161.4
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GKJ
PEPMASS=347.294567
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -88.0159; sirius atomic difference: -3C, -4H, -3O; buddy atomic difference: -3C, -4H, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GKJ
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GKJ
SCANS=222
ADDUCT=[M+H]+
EXACTMASS=346.287266629823
FORMULA=N/A
SPLASH=splash10-05i1-0912000000-df7ffc8c0119b76420bc
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
101.05977	1345.0
107.0854	5363.0
107.9668	2482.1
109.0647	3160.3
109.10114	8743.3
111.08035	3332.0
111.11684	2617.1
113.05973	2777.3
119.08548	3619.4
121.10114	5778.5
123.08043	8437.6
123.11674	4926.7
125.09604	12094.0
127.07523	1643.1
130.31837	1109.2
130.89182	1107.3
133.10097	2691.5
135.0802	2520.5
135.11665	6802.9
137.09602	1945.0
137.13254	1609.4
141.09087	3466.9
145.1012	1645.8
147.11668	4831.6
149.13231	3833.0
151.11174	1685.9
153.09103	2303.8
159.11688	3547.3
161.13251	3903.8
163.1124	1594.0
163.14798	2750.6
165.4189	1181.2
169.08572	6228.9
173.13309	1781.1
175.14807	1917.5
177.16403	2008.6
180.97014	1238.5
191.17914	1463.2
193.09448	1783.4
201.16333	1809.2
219.21077	3879.0
271.2424	2994.6
289.25244	3886.7
292.57919	1214.0
295.22595	1778.8
303.08755	1379.9
307.18805	1566.9
311.27335	1863.6
329.28375	5447.1
330.28668	1407.3
334.74026	1338.2
347.18369	1831.0
347.22919	1971.7
347.2594	1222.8
347.29395	18618.5
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GKK
PEPMASS=347.29458
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=27.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -88.0159; sirius atomic difference: -3C, -4H, -3O; buddy atomic difference: -3C, -4H, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GKK
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GKK
SCANS=223
ADDUCT=[M+H]+
EXACTMASS=346.28727981000003
FORMULA=N/A
SPLASH=splash10-0uxs-0957000000-b76e15ce155097a2ed90
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
85.09904	216.0
94.05907	20.0
95.04881	288.0
95.08807	272.0
96.53337	20.0
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101.09203	224.0
101.35805	20.0
106.97578	136.0
107.08784	148.0
107.41419	64.0
107.42861	124.0
109.06673	288.0
109.09947	836.0
111.11922	360.0
113.13164	212.0
113.67571	20.0
117.73423	20.0
119.08347	244.0
121.10164	380.0
122.73013	20.0
123.11674	260.0
125.13329	172.0
125.72132	20.0
126.10054	288.0
126.7913	116.0
133.10147	412.0
134.7886	132.0
135.03337	196.0
135.11406	256.0
135.21593	40.0
135.31303	108.0
136.50891	20.0
137.09021	144.0
137.12978	248.0
137.26483	100.0
139.02895	248.0
139.11101	472.0
139.14618	160.0
139.34323	84.0
147.11661	260.0
149.13213	420.0
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153.1707	244.0
154.07253	188.0
154.13669	168.0
159.11243	192.0
161.1331	872.0
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163.84642	84.0
165.12515	484.0
165.16661	396.0
167.33315	20.0
169.61934	20.0
172.09834	240.0
175.04478	20.0
175.14699	336.0
177.16055	272.0
178.82616	168.0
179.14459	656.0
179.17458	252.0
179.44344	160.0
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180.14856	232.0
181.16521	224.0
182.23441	52.0
187.14595	272.0
189.16325	460.0
190.16862	148.0
191.18176	272.0
193.19618	168.0
194.19498	212.0
195.1297	20.0
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203.1794	460.0
203.26036	20.0
204.18254	160.0
205.20149	340.0
207.17041	220.0
207.20187	224.0
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208.20752	236.0
209.11496	208.0
209.19547	192.0
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213.11256	156.0
213.18803	228.0
214.31573	112.0
217.19263	748.0
217.24179	84.0
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END IONS

BEGIN IONS
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PI=Pieter Dorrestein
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END IONS

BEGIN IONS
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CHARGE=1
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COLLISION_ENERGY=27.0
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END IONS

BEGIN IONS
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1951.76245	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GKO
PEPMASS=347.294643
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=27.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -88.0159; sirius atomic difference: -8C, -4H, 2N, -1O; buddy atomic difference: -3C, -4H, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GKO
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GKO
SCANS=227
ADDUCT=[M+H]+
EXACTMASS=346.28734319
FORMULA=N/A
SPLASH=splash10-0f6t-1659000000-cf6fb79b031dcee2357a
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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1891.58289	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GKP
PEPMASS=347.29468
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=27.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -88.0158; sirius atomic difference: -3C, -4H, -3O; buddy atomic difference: -3C, -4H, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GKP
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GKP
SCANS=228
ADDUCT=[M+H]+
EXACTMASS=346.28738038
FORMULA=N/A
SPLASH=splash10-0udj-0549000000-ea8d881b1722ba468aaf
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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1998.77795	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GKQ
PEPMASS=347.294697
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=38.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -88.0158; sirius atomic difference: -9C, -4H, 4N, -2O; buddy atomic difference: -3C, -4H, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GKQ
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GKQ
SCANS=229
ADDUCT=[M+H]+
EXACTMASS=346.28739709
FORMULA=N/A
SPLASH=splash10-0002-4819000000-42e31a8bca073ca9627e
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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382.9816	28.0
1443.69922	13.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GKR
PEPMASS=347.294708
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=27.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -88.0158; sirius atomic difference: -3C, -4H, -3O; buddy atomic difference: -3C, -4H, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GKR
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GKR
SCANS=230
ADDUCT=[M+H]+
EXACTMASS=346.28740763
FORMULA=N/A
SPLASH=splash10-0uxs-0649000000-f181c29af14e3cf9558f
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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1994.85046	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GKS
PEPMASS=347.294767
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=27.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -88.0157; sirius atomic difference: -15C, -20H, 10B, 2N, -1O; buddy atomic difference: -3C, -4H, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GKS
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GKS
SCANS=231
ADDUCT=[M+H]+
EXACTMASS=346.2874673
FORMULA=N/A
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MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GKT
PEPMASS=347.29475
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=38.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -88.0157; sirius atomic difference: -9C, -4H, 4N, -2O; buddy atomic difference: -3C, -4H, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GKT
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GKT
SCANS=232
ADDUCT=[M+H]+
EXACTMASS=346.28745039
FORMULA=N/A
SPLASH=splash10-0002-2948000000-e6ba476a14df487df9a3
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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349.31155	24.0
350.19562	48.0
364.16769	20.0
538.37506	34.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GKU
PEPMASS=347.29473
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=27.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -88.0158; sirius atomic difference: -3C, -4H, -3O; buddy atomic difference: -3C, -4H, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GKU
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GKU
SCANS=233
ADDUCT=[M+H]+
EXACTMASS=346.28742956
FORMULA=N/A
SPLASH=splash10-0udi-1849000000-f829b96eb1e729d09485
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GKV
PEPMASS=347.294779
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=27.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -88.0157; sirius atomic difference: -8C, -4H, 2N, -1O; buddy atomic difference: -3C, -4H, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GKV
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GKV
SCANS=234
ADDUCT=[M+H]+
EXACTMASS=346.28747867000004
FORMULA=N/A
SPLASH=splash10-0uxs-1938000000-2ce48f8d479cc859f594
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
79.05447	492.0
80.82484	20.0
81.07048	384.0
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83.08702	416.0
85.09887	264.0
86.31452	20.0
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93.07253	304.0
93.86456	20.0
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100.82478	20.0
102.36171	20.0
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111.11742	776.0
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119.08802	368.0
120.09189	164.0
120.12239	20.0
121.10168	428.0
123.11724	344.0
125.09278	136.0
125.5557	20.0
126.95633	136.0
127.1468	248.0
129.09103	44.0
133.09941	492.0
133.41841	80.0
133.82059	96.0
134.11052	216.0
135.11575	416.0
136.75726	20.0
137.00847	20.0
137.1039	284.0
137.13054	244.0
139.11238	252.0
141.10869	180.0
145.03941	20.0
147.01176	20.0
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147.75755	88.0
148.12039	220.0
148.92465	56.0
149.13454	256.0
149.15279	228.0
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151.11084	572.0
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152.38966	112.0
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153.533	20.0
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158.15157	20.0
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162.1366	188.0
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166.13533	204.0
171.05791	20.0
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172.15172	48.0
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173.13129	180.0
174.01659	20.0
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178.73996	20.0
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191.18127	236.0
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194.83217	20.0
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195.24031	20.0
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203.17931	456.0
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204.25629	20.0
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207.11319	236.0
207.13322	220.0
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207.20865	168.0
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216.09218	76.0
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219.21631	188.0
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221.15396	184.0
221.18944	476.0
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249.21902	244.0
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263.23019	264.0
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266.72684	20.0
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268.14108	104.0
273.26343	236.0
274.35223	52.0
275.15961	140.0
275.27582	184.0
281.5311	20.0
285.2829	192.0
298.38129	20.0
301.28918	2728.0
301.75623	48.0
302.02911	76.0
302.28763	420.0
303.2569	216.0
303.30191	196.0
303.96008	84.0
304.06409	80.0
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305.69559	68.0
306.14069	56.0
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306.42947	52.0
307.25482	160.0
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312.49722	20.0
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318.52512	20.0
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320.13446	80.0
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322.30438	36.0
327.12634	20.0
327.16229	216.0
327.70551	220.0
327.80988	52.0
329.04208	20.0
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329.94064	20.0
331.2962	136.0
332.14713	148.0
333.31119	240.0
333.55804	20.0
336.17014	20.0
345.19687	64.0
345.27579	200.0
346.24008	232.0
346.27997	216.0
346.79071	196.0
347.1351	56.0
347.17758	400.0
347.25995	1160.0
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347.33142	164.0
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348.08768	84.0
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348.28125	476.0
348.60345	44.0
348.69626	52.0
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350.24976	152.0
350.27951	192.0
350.3093	272.0
351.32211	20.0
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356.29562	104.0
357.96375	20.0
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366.08881	76.0
385.67514	20.0
394.11105	20.0
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402.51859	20.0
410.06418	120.0
411.29297	120.0
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414.24152	60.0
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414.87701	20.0
421.17322	20.0
438.55847	20.0
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470.11093	76.0
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526.44373	20.0
526.65814	20.0
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538.50879	20.0
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556.61401	20.0
557.00336	20.0
562.63861	20.0
568.34479	20.0
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597.34668	20.0
600.12921	20.0
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632.52838	20.0
636.76544	20.0
673.82635	20.0
674.17731	20.0
674.6626	20.0
689.17279	20.0
696.42017	40.0
701.12366	20.0
702.16107	20.0
706.45581	20.0
716.68561	20.0
726.28699	20.0
750.47174	20.0
752.41736	20.0
762.4519	20.0
767.18573	20.0
810.59094	20.0
810.70416	20.0
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830.04718	20.0
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846.64233	20.0
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870.84247	20.0
903.00244	20.0
911.60767	20.0
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959.64441	20.0
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1195.20642	20.0
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1242.39343	20.0
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1300.84875	76.0
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1500.23645	20.0
1544.05896	20.0
1614.23291	20.0
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1808.52209	20.0
1858.11414	20.0
1915.27893	20.0
1919.85815	20.0
1928.93701	20.0
1939.7793	20.0
1966.59485	20.0
1982.97437	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GKW
PEPMASS=347.294876
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -88.0156; sirius atomic difference: -3C, -4H, -3O; buddy atomic difference: -3C, -4H, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GKW
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GKW
SCANS=235
ADDUCT=[M+H]+
EXACTMASS=346.28757590351404
FORMULA=N/A
SPLASH=splash10-0002-8903000000-90a423900b39499ddb15
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
54.03642	1027.8
66.52667	1039.8
75.72543	949.0
76.7388	949.0
81.07015	2194.5
95.08559	4183.9
95.68938	998.4
99.04414	2220.9
108.32365	1007.6
109.10123	1856.6
116.34369	1207.7
121.10104	1273.6
123.11684	1615.0
135.09773	1221.9
137.13254	1530.4
141.09102	1404.1
178.96533	1134.4
185.60851	1077.0
189.15288	1078.6
219.21082	1283.6
308.5567	1353.8
329.2836	1536.0
347.25702	1832.0
347.29401	1536.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GKX
PEPMASS=347.294966
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -88.0155; sirius atomic difference: -3C, -4H, -3O; buddy atomic difference: -3C, -4H, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GKX
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GKX
SCANS=236
ADDUCT=[M+H]+
EXACTMASS=346.287666179873
FORMULA=N/A
SPLASH=splash10-05fs-9802000000-c33ed3f95ce83999ad9e
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive HF
IONIZATION=ESI
CHROMATOGRAPHY=LC
57.07056	24879.5
59.77452	2938.6
69.07064	5483.3
69.73633	3292.1
71.08622	26525.6
73.72472	3529.3
81.07046	5003.2
85.06544	4242.0
88.27641	3846.7
89.21437	2982.9
93.07034	7650.0
95.08617	21271.2
98.2609	3199.6
99.04421	4095.2
104.1128	2998.0
107.08581	8432.5
109.10152	4418.0
119.08564	4471.8
121.10117	15138.9
123.11722	6089.2
131.08598	6698.4
133.10135	25656.3
135.11693	6016.6
159.11667	7913.6
161.13229	4046.3
173.13274	17349.4
191.14232	4818.1
224.54375	7460.0
329.2883	4019.2
342.55783	3575.4
347.21713	15546.4
347.29129	4236.3
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GKY
PEPMASS=347.294951
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -88.0155; sirius atomic difference: -3C, -4H, -3O; buddy atomic difference: -3C, -4H, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GKY
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GKY
SCANS=237
ADDUCT=[M+H]+
EXACTMASS=346.28765108621
FORMULA=N/A
SPLASH=splash10-05a5-9810000000-a84dafb6467978eafc47
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
71.08595	2319.4
71.62724	1302.9
79.05452	28178.0
80.9481	1676.1
81.0701	57558.9
83.08563	8109.8
84.95988	2905.8
89.26105	1252.6
91.05436	15606.8
93.07001	38893.2
95.04927	2649.3
95.08559	60729.3
97.10136	5407.9
105.07001	11412.0
107.08564	20792.4
109.10127	26080.6
111.11683	1410.9
117.06973	1557.3
119.0856	11849.6
121.10124	31908.4
121.10947	2549.0
123.08059	2098.4
123.1171	7617.4
133.10126	13976.4
135.117	19864.6
137.13226	5193.9
145.10077	1893.1
147.11693	10050.9
149.13234	9496.5
149.50259	1193.7
151.14847	2355.3
161.13264	8281.5
163.14816	4938.0
165.16371	2118.3
175.14836	4302.8
177.16428	3782.9
189.16376	4157.6
191.1797	4201.6
203.17998	1705.9
205.19507	3914.1
231.2112	2036.9
232.11557	1285.4
260.87872	2953.5
287.27344	16334.8
329.28479	1753.3
347.14627	1526.7
347.18405	2022.2
347.22076	2948.4
347.25696	2434.8
347.29443	8690.9
347.33826	1678.7
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GKZ
PEPMASS=347.29521
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -88.0153; sirius atomic difference: -3C, -4H, -3O; buddy atomic difference: -3C, -4H, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GKZ
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GKZ
SCANS=238
ADDUCT=[M+H]+
EXACTMASS=346.287910449194
FORMULA=N/A
SPLASH=splash10-0002-4926000000-c3f70b2b42489319d508
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive HF-X
IONIZATION=ESI
CHROMATOGRAPHY=LC
55.01862	2448.6
55.05499	17490.4
57.03421	4353.6
57.07062	28983.8
59.04989	3710.2
60.60594	1563.1
67.05303	2656.1
67.05494	43086.8
68.21447	1583.6
69.03425	4216.0
69.07058	32650.5
71.0498	7708.8
71.08627	17422.3
71.13348	1981.6
71.15536	1506.5
72.08957	1337.6
77.03909	2009.5
79.05486	20707.8
80.93965	1390.5
81.07052	70799.3
82.07371	4556.8
82.50327	1640.7
83.04984	8708.7
83.08614	28913.6
85.02878	2086.2
85.06543	7982.8
85.10179	12502.7
86.22122	1658.1
86.8221	1856.5
87.04454	1643.2
89.06029	26724.7
89.58543	1654.7
89.80501	1550.0
90.06047	1473.3
90.97711	2893.0
91.05479	12426.3
93.06725	2012.3
93.07044	45777.2
94.0738	2669.8
95.04952	6131.5
95.08605	85629.3
96.08923	5307.5
97.06529	18806.1
97.10166	23831.6
98.10503	2235.4
99.04461	11613.3
99.08089	6016.8
100.64348	1654.9
101.06016	8339.6
103.05002	1679.0
103.05527	1472.6
105.07036	18048.8
106.07333	1999.8
107.04958	3642.5
107.07066	1881.2
107.08597	48073.4
108.08928	3753.5
109.06519	15128.0
109.09731	2785.8
109.10159	70023.4
110.10471	6713.9
111.04444	11637.6
111.0808	13214.6
111.11704	10439.2
111.36389	1496.3
113.06012	10573.8
113.09628	2581.2
115.07539	4031.1
117.07004	3910.0
119.08584	27002.9
120.08897	2578.8
121.0649	6553.2
121.10146	74695.4
122.10485	8287.2
123.04457	2375.7
123.07661	1666.6
123.08083	19873.1
123.11203	1886.8
123.1171	49841.5
124.08398	1947.2
124.12055	4801.7
125.05994	14953.6
125.09628	11478.8
125.13249	2212.1
127.07557	4156.6
127.11166	2497.7
129.09122	3708.9
131.0858	12930.4
132.98752	1710.2
133.06493	1636.8
133.08595	5580.1
133.09579	1980.3
133.10133	30692.4
134.10451	3950.1
135.08051	11008.5
135.11697	59803.1
136.1205	7196.9
137.0598	5938.5
137.09615	16992.4
137.13255	19378.3
137.68869	1550.8
138.09987	2041.1
139.07533	8101.8
139.11206	8616.8
141.05455	1664.2
141.09142	1981.6
143.07022	2462.1
143.0856	4850.5
143.1069	2363.0
144.63406	1646.7
145.10135	13992.2
146.10437	1800.5
147.08055	4511.3
147.11696	25361.5
148.12012	2555.2
149.05968	1973.4
149.09654	12372.6
149.13264	43547.0
150.13574	4570.9
150.43861	1676.6
151.07552	4977.4
151.09669	15569.1
151.11188	12030.4
151.14816	11142.9
153.09146	8408.7
153.12735	5454.7
155.10654	2928.4
157.08528	2547.2
157.1013	5721.7
159.08051	2032.6
159.11687	18403.5
161.09622	8400.8
161.13268	22802.2
162.13614	2187.7
163.11197	12172.2
163.14819	24507.8
164.1517	2707.2
165.09131	7698.0
165.12761	9162.1
165.1638	5540.1
167.0704	2429.7
167.10667	7306.8
167.14307	3153.3
169.08643	9150.5
169.10152	2208.1
169.12245	1764.0
171.11717	10029.7
173.13283	12089.4
175.0753	2045.5
175.11172	8562.2
175.14856	14311.6
177.09114	2516.2
177.12791	9266.5
177.16402	14269.5
177.48097	1782.9
177.50771	1410.8
178.16733	2931.9
179.10699	8397.7
179.14336	7268.0
179.17938	3280.4
181.08598	2373.5
181.10086	1733.1
181.12224	4204.4
181.15878	2247.2
183.1171	3278.4
185.08073	2010.9
185.09708	1779.7
185.13246	7414.6
187.11185	5046.7
187.1485	10825.2
189.1274	2859.3
189.16391	11227.9
191.10687	2962.4
191.14304	4427.0
191.17961	8754.0
193.08556	1641.7
193.12274	7452.5
193.15855	7051.0
195.11711	3044.7
195.13834	2792.2
197.13246	3766.9
199.14803	6379.0
201.12698	6273.5
201.16365	6165.7
202.16791	1865.0
203.10609	2026.9
203.14296	5209.0
203.17957	8855.5
205.12216	3167.0
205.15863	4900.4
205.19507	5482.1
205.9144	1587.8
207.11807	1638.9
207.13794	2942.6
207.17455	2518.6
207.21063	1964.5
209.15349	4100.3
209.18915	2013.4
210.80135	1801.9
211.11148	3492.6
211.1483	2510.5
213.09128	1858.6
213.12691	2539.0
213.164	1837.2
213.18484	2838.1
215.17929	5368.2
217.12192	2136.1
217.15831	3138.9
217.19518	6487.3
219.10127	1874.1
219.13782	4089.7
219.17468	3435.0
219.21136	3661.1
221.15375	4622.4
221.18965	3347.8
223.13358	2123.2
223.16898	3282.9
225.16371	1584.7
227.10629	2979.1
227.18039	1853.0
229.12225	1976.5
229.19498	3716.8
231.13715	1876.6
231.17445	3293.5
231.21111	2258.7
233.15349	3500.1
233.18993	3082.6
235.05142	2389.7
235.13254	1667.0
235.16945	4585.6
235.2056	2162.9
237.1848	3664.3
239.17941	2355.1
241.19453	1868.4
243.21107	2199.6
245.15317	2107.1
245.18947	2340.2
245.22702	3671.1
247.16898	3182.9
247.20599	3160.0
249.18472	6042.4
251.20045	3349.3
257.11557	2244.9
259.20532	2206.7
263.1998	5215.4
263.23633	3118.5
265.21591	4124.0
269.1535	1829.6
269.76562	1509.0
271.24185	3694.1
273.25809	3255.5
275.16223	2074.7
275.20032	2644.1
275.23676	3225.5
277.21561	7573.5
277.25305	1900.6
279.23212	2687.5
279.26688	2067.5
281.19046	2415.1
287.12701	2938.6
287.16318	3061.6
287.19919	2241.0
287.23679	4264.9
289.216	3331.7
289.25211	5153.7
291.1145	2031.5
291.23215	4852.4
297.18643	1940.8
299.20023	5026.4
299.23596	2685.7
301.25256	4906.9
301.28854	4394.6
303.21143	2580.6
303.26819	4618.9
305.17325	2360.6
305.24738	5364.1
305.28308	2227.9
306.27899	2055.7
307.18765	1808.7
311.27432	2208.1
313.25314	2269.2
315.12393	1879.7
315.1911	2556.5
315.23141	4447.6
315.26843	3301.4
317.21204	8794.3
317.24722	12895.5
317.28326	2861.9
319.26447	11363.0
319.29919	22887.8
320.26611	1748.2
320.3028	3935.7
321.27884	7742.5
328.26221	2412.7
329.21109	3291.4
329.24805	14953.0
329.284	14085.9
330.25128	2663.6
330.28662	3776.1
331.22604	3793.8
331.26334	20438.0
331.29889	2505.0
345.27817	14080.0
345.29813	5198.7
345.31638	4187.7
346.13254	2745.7
346.24692	2243.6
346.27512	67151.8
346.3103	24011.0
346.34854	12449.6
347.14801	8230.3
347.18311	12405.3
347.22052	10794.4
347.23962	4475.2
347.25812	57303.9
347.29422	202861.2
347.3327	7106.5
347.35004	2606.3
348.14816	3047.7
348.18118	5042.1
348.21939	2518.9
348.25879	11627.2
348.2948	54927.8
348.32678	3871.5
349.12463	3205.8
349.16049	11419.2
349.19794	7825.8
349.21716	4677.4
349.23621	24136.7
349.27353	76604.2
349.30975	18603.8
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GL0
PEPMASS=347.295053
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -88.0154; sirius atomic difference: -3C, -4H, -3O; buddy atomic difference: -3C, -4H, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GL0
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GL0
SCANS=239
ADDUCT=[M+H]+
EXACTMASS=346.287752535485
FORMULA=N/A
SPLASH=splash10-0002-6905000000-d03d023aa8b10d407552
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
59.73006	1144.0
68.09347	1187.0
71.2916	998.0
76.61681	1178.5
81.07001	6969.4
84.81304	979.6
95.08544	7240.4
99.04406	2719.7
107.08539	1965.0
109.10104	4625.6
119.08495	1226.0
121.10142	1121.4
123.11672	4488.1
133.10161	1881.7
135.11662	1565.2
137.13268	2214.6
141.09123	1696.7
147.11673	1250.5
149.13322	1272.7
151.21638	1111.7
154.71526	990.0
163.14801	2052.3
163.31023	1177.5
174.06627	1144.9
219.20992	1191.1
329.28491	2090.4
347.22073	2107.4
347.25635	13650.3
347.29343	1807.1
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GL1
PEPMASS=347.295
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=27.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -88.0155; sirius atomic difference: -9C, -4H, 4N, -2O; buddy atomic difference: -3C, -4H, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GL1
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GL1
SCANS=240
ADDUCT=[M+H]+
EXACTMASS=346.28770021
FORMULA=N/A
SPLASH=splash10-0002-0539000000-e5689bbde41df861da20
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
79.73441	20.0
82.92003	20.0
85.10106	260.0
88.67356	20.0
94.17968	20.0
94.32829	20.0
95.09055	188.0
96.46996	20.0
96.53049	20.0
97.10558	144.0
97.16436	20.0
99.48646	20.0
101.59138	20.0
103.12798	20.0
107.19897	20.0
109.10406	504.0
111.05947	20.0
111.11395	264.0
113.54534	20.0
115.04155	252.0
116.87399	20.0
117.76759	20.0
121.10189	528.0
122.10865	196.0
125.13231	216.0
125.91408	20.0
133.10529	224.0
133.36241	20.0
137.13211	212.0
139.11351	320.0
139.72696	20.0
141.16644	172.0
147.1165	232.0
148.67076	20.0
151.14612	164.0
152.77577	20.0
154.09813	20.0
156.3868	20.0
156.51112	20.0
158.19688	20.0
158.81258	20.0
161.1357	208.0
163.07974	372.0
163.1483	80.0
165.17067	276.0
166.13016	188.0
166.44034	20.0
168.60425	56.0
175.14827	264.0
177.16672	172.0
179.14229	192.0
180.14537	224.0
182.0287	20.0
189.16185	200.0
189.44916	20.0
192.18427	136.0
193.13071	300.0
193.46237	20.0
194.55334	20.0
195.12498	176.0
197.47017	200.0
197.97893	20.0
199.70291	20.0
203.18184	144.0
204.1095	208.0
205.77437	20.0
209.15889	176.0
209.19339	124.0
219.1778	84.0
219.21901	232.0
224.47763	20.0
228.56769	20.0
230.78207	20.0
231.21716	104.0
231.81001	88.0
232.17337	216.0
235.13919	140.0
238.09317	184.0
243.09152	268.0
243.76459	20.0
245.22244	80.0
249.99286	20.0
252.05589	24.0
253.25034	236.0
253.42752	20.0
255.65404	20.0
263.2428	112.0
265.09421	152.0
265.13629	200.0
265.71927	20.0
274.40579	20.0
275.27954	176.0
279.16171	136.0
280.22562	20.0
285.19263	88.0
286.06616	20.0
287.09259	240.0
287.15659	252.0
289.05972	276.0
291.19635	188.0
293.85864	184.0
295.74619	20.0
296.48511	20.0
301.29279	656.0
301.38989	48.0
301.41748	44.0
302.29617	496.0
303.27719	260.0
305.13535	208.0
305.25027	144.0
307.17749	228.0
307.26227	292.0
308.62515	20.0
312.48929	20.0
313.19958	232.0
315.75546	20.0
315.78372	20.0
319.16644	104.0
319.30228	300.0
320.30341	392.0
321.30093	44.0
322.05679	20.0
322.23877	20.0
326.61078	20.0
327.29733	152.0
327.32251	20.0
327.62473	20.0
329.2475	204.0
329.28833	372.0
329.52014	20.0
330.99054	20.0
331.18948	192.0
331.30527	56.0
333.29477	152.0
344.32693	20.0
345.23871	224.0
345.26685	160.0
346.26843	224.0
346.31442	132.0
347.13989	200.0
347.18207	172.0
347.25598	1848.0
347.29919	616.0
348.1073	104.0
348.20773	160.0
348.26123	508.0
349.19339	704.0
349.27505	224.0
349.31009	172.0
349.44385	52.0
349.70404	84.0
350.5929	164.0
356.00369	20.0
359.47421	20.0
361.28568	20.0
367.35297	20.0
367.97812	20.0
369.70764	20.0
375.14386	20.0
378.69073	20.0
379.75146	20.0
392.97421	20.0
412.21484	124.0
413.11542	20.0
424.2731	80.0
426.02338	168.0
437.18246	108.0
447.07654	20.0
479.28833	20.0
492.37207	20.0
492.57059	20.0
495.18158	224.0
507.74414	20.0
507.81134	20.0
512.26056	20.0
520.37787	20.0
524.23511	52.0
532.64825	20.0
542.01202	20.0
543.04462	20.0
550.51013	20.0
569.52014	20.0
582.75659	20.0
583.39508	20.0
586.82849	20.0
623.2146	20.0
627.96313	20.0
645.4696	20.0
653.14911	20.0
654.50122	20.0
686.47589	60.0
690.97833	20.0
693.07538	20.0
702.72815	20.0
706.71783	20.0
720.95752	20.0
723.1424	20.0
728.35327	20.0
734.72485	20.0
741.57343	20.0
744.28815	20.0
750.04272	20.0
764.49042	20.0
764.82025	20.0
771.59747	20.0
814.07385	20.0
835.36816	20.0
850.71027	20.0
856.16357	20.0
867.72559	20.0
876.07281	44.0
893.01782	20.0
899.12341	20.0
900.02374	20.0
935.74377	20.0
936.72919	20.0
937.92212	20.0
947.18073	20.0
969.73065	120.0
980.35797	20.0
992.97803	20.0
993.38525	20.0
997.5249	20.0
999.56653	20.0
1037.57556	20.0
1043.7771	20.0
1050.28687	20.0
1062.63489	20.0
1084.573	20.0
1089.38379	20.0
1096.8175	20.0
1097.50232	20.0
1104.92395	20.0
1107.91284	20.0
1127.91296	20.0
1144.60535	20.0
1165.42786	20.0
1225.97095	20.0
1232.52979	20.0
1242.96484	20.0
1281.1571	20.0
1312.50586	20.0
1325.16882	20.0
1372.9054	20.0
1413.50049	20.0
1420.49744	20.0
1428.15015	20.0
1432.74402	20.0
1438.44604	20.0
1470.75244	20.0
1489.52881	20.0
1500.35889	20.0
1510.61011	20.0
1557.23901	20.0
1563.26196	20.0
1570.80884	20.0
1601.0271	20.0
1608.52893	20.0
1608.65649	20.0
1610.47498	20.0
1633.08337	20.0
1657.37866	20.0
1659.61316	20.0
1665.43311	20.0
1684.27551	20.0
1684.78137	20.0
1700.90295	20.0
1706.66333	20.0
1751.70764	20.0
1768.68054	20.0
1772.78796	20.0
1834.03455	20.0
1847.9209	20.0
1853.12903	20.0
1879.21899	20.0
1913.37903	20.0
1920.82117	20.0
1924.99683	20.0
1966.0509	20.0
1976.82837	20.0
1997.57434	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GL2
PEPMASS=347.295104
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -88.0154; sirius atomic difference: -3C, -4H, -3O; buddy atomic difference: -3C, -4H, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GL2
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GL2
SCANS=241
ADDUCT=[M+H]+
EXACTMASS=346.287804298846
FORMULA=N/A
SPLASH=splash10-0002-5938000000-d40aa1ea36894f8c070f
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
55.05505	16108.7
57.07038	9353.4
65.67433	3545.9
67.05466	29721.4
69.07065	22338.3
69.087	3412.7
70.91547	3160.5
71.08627	9014.3
79.05435	13343.7
81.07018	53131.9
83.08545	19263.3
83.09849	3789.0
85.0654	6954.1
89.33868	3870.8
91.0545	5979.2
93.07013	37569.0
95.08565	57460.6
97.06474	7788.2
97.10103	15237.3
105.07004	17777.0
107.08557	31637.6
109.10075	31855.9
111.1172	3956.7
117.06978	4187.1
119.08608	17680.7
120.051	3708.0
121.10093	42026.3
123.0814	4195.6
123.11662	21631.3
131.08527	12028.9
133.10107	17341.2
135.08031	14659.7
135.11763	33890.0
137.09651	4737.8
137.13307	9514.1
140.33952	4118.0
143.08508	4866.4
145.10121	10966.3
147.08072	5757.5
147.11624	16932.1
149.0959	9782.2
149.13242	25338.8
151.14919	5979.3
159.11601	8452.7
161.09697	6563.4
161.13188	14413.8
163.11121	7272.9
163.14882	18497.2
173.13339	5206.5
175.11206	6075.5
175.14943	10476.3
177.12709	5231.0
177.16512	14431.4
181.1218	5768.8
185.13139	4743.5
189.16441	6671.6
191.14403	5302.6
191.17912	12137.5
193.12444	4744.4
195.13826	4520.9
201.16385	6585.7
203.17873	6460.2
205.15984	5623.2
205.19608	4232.7
217.15862	5176.0
217.19505	5556.2
219.17577	4821.2
219.20963	7077.6
227.18091	6482.4
231.17558	7615.4
231.20892	4626.2
233.22603	5526.2
235.17039	6751.9
237.18423	7904.8
249.18597	14350.3
249.21956	9499.5
251.20155	6671.4
263.19968	18387.4
263.23566	18735.3
265.21646	6172.7
268.9212	5674.2
277.21429	13446.1
305.28403	34664.6
311.27011	4476.9
319.29764	12046.1
329.28165	38416.1
347.29718	390367.1
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GL3
PEPMASS=347.295151
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -88.0153; sirius atomic difference: -3C, -4H, -3O; buddy atomic difference: -3C, -4H, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GL3
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GL3
SCANS=242
ADDUCT=[M+H]+
EXACTMASS=346.287850710427
FORMULA=N/A
SPLASH=splash10-0002-9813000000-12e53c32f0cdce5a0725
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
50.88813	1164.4
57.36078	964.6
58.47231	970.4
61.22978	1066.5
62.31813	1097.9
75.84971	957.6
81.0701	4357.7
95.08568	6213.3
99.04429	1351.5
107.08554	1249.5
109.10143	4549.4
119.26786	1210.0
123.11707	2514.9
125.73846	1148.9
131.93033	1166.8
135.11696	1080.7
137.13318	1835.1
137.5265	1223.1
141.09103	1625.8
256.50681	1204.1
277.86429	1377.9
305.07602	1123.5
329.28574	2081.5
347.2565	2504.8
347.29535	1593.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GL4
PEPMASS=347.295169
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=27.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -88.0153; sirius atomic difference: -3C, -4H, -3O; buddy atomic difference: -3C, -4H, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GL4
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GL4
SCANS=243
ADDUCT=[M+H]+
EXACTMASS=346.28786895
FORMULA=N/A
SPLASH=splash10-0f6t-0649000000-17a177d626368a74dd3a
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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1906.75403	20.0
1944.43079	20.0
1983.77747	20.0
1992.67725	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GL5
PEPMASS=347.295322
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=27.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -88.0152; sirius atomic difference: -3C, -4H, -3O; buddy atomic difference: -3C, -4H, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GL5
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GL5
SCANS=244
ADDUCT=[M+H]+
EXACTMASS=346.28802177
FORMULA=N/A
SPLASH=splash10-0fr2-1839000000-3cda2a33ba5e6ba9891b
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GL6
PEPMASS=347.295477
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -88.015; sirius atomic difference: -3C, -4H, -3O; buddy atomic difference: -3C, -4H, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GL6
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GL6
SCANS=245
ADDUCT=[M+H]+
EXACTMASS=346.288177331477
FORMULA=N/A
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MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
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306.28702	3167.3
329.28442	1779.3
347.18253	2421.2
347.25681	2187.5
347.29526	12646.3
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GL7
PEPMASS=347.295452
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=27.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -88.015; buddy atomic difference: -3C, -4H, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GL7
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GL7
SCANS=246
ADDUCT=[M+H]+
EXACTMASS=346.28815243
FORMULA=N/A
SPLASH=splash10-0f6t-1759000000-216bedfcda29926bfdbb
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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BEGIN IONS
TITLE=GNPS2LIB00000009GL9
PEPMASS=347.30304
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
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FILENAME=C26_library_final.mzXML
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
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USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GL9
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END IONS

BEGIN IONS
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PEPMASS=347.295524
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=27.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -88.015; sirius atomic difference: -3C, -4H, -3O; buddy atomic difference: -3C, -4H, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GLA
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GLA
SCANS=249
ADDUCT=[M+H]+
EXACTMASS=346.28822373
FORMULA=N/A
SPLASH=splash10-0udi-1947000000-17dd263ad4d8d7f30e20
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
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1172.37488	20.0
1182.21118	20.0
1182.72388	20.0
1189.79016	20.0
1245.98291	20.0
1246.13037	20.0
1258.23022	20.0
1280.22144	20.0
1287.55127	20.0
1328.11316	20.0
1361.7666	20.0
1396.36865	20.0
1396.59155	20.0
1423.78809	20.0
1429.32959	20.0
1433.4137	20.0
1459.10364	20.0
1479.82446	20.0
1498.67432	20.0
1586.10315	20.0
1588.78833	20.0
1598.77258	20.0
1598.92358	20.0
1604.19043	20.0
1606.84314	20.0
1609.474	20.0
1627.17236	20.0
1645.73364	20.0
1672.84583	20.0
1692.9491	20.0
1710.5321	20.0
1711.01721	20.0
1712.76099	20.0
1736.27319	20.0
1764.8197	20.0
1783.7113	20.0
1804.06274	20.0
1819.86218	20.0
1886.94238	20.0
1888.46265	20.0
1915.61768	20.0
1961.13965	20.0
1962.83923	20.0
1974.32361	20.0
1974.97742	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GLB
PEPMASS=347.295804
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -88.0147; sirius atomic difference: -3C, -4H, -3O; buddy atomic difference: -3C, -4H, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GLB
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GLB
SCANS=250
ADDUCT=[M+H]+
EXACTMASS=346.288503828705
FORMULA=N/A
SPLASH=splash10-05nb-9101000000-cb548d544771f0a62562
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive Plus
IONIZATION=ESI
CHROMATOGRAPHY=LC
53.03868	2496.1
55.05424	131166.9
57.06985	195130.4
65.00535	72152.3
65.00859	4295.3
67.05398	9334.5
69.06649	2355.7
69.06952	277273.1
71.0811	3870.1
71.08512	158087.2
71.08915	2324.9
72.03596	40230.2
81.06943	16886.1
83.085	328034.8
85.10063	99949.0
89.05402	1972.0
89.05892	17605.7
93.06915	2816.6
95.08494	13946.5
97.1006	330024.9
97.1071	4312.0
97.75153	4134.4
97.75695	2877.3
99.1161	5443.3
109.10035	8035.1
111.1161	147593.5
113.13197	2790.5
121.1009	3191.3
125.13169	43135.8
139.14746	11628.9
151.09581	4370.4
160.5948	2077.9
167.17924	2426.6
218.21609	2087.7
306.60895	2207.9
329.28525	63431.9
347.18207	3505.2
347.29596	220916.0
348.21396	2751.5
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GLC
PEPMASS=347.296775
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -88.0137; sirius atomic difference: -7C, -2O, 1Si); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GLC
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GLC
SCANS=251
ADDUCT=[M+H]+
EXACTMASS=346.289474691448
FORMULA=N/A
SPLASH=splash10-05bk-9500000000-14aeff6bce988adbdbc2
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
53.00313	3838.0
55.05486	12738.2
57.07084	784802.9
58.07416	13397.7
59.03204	104609.1
59.3192	2236.0
61.0111	223807.4
62.01084	7756.0
62.99066	50643.7
67.05512	11378.4
69.07059	53816.0
69.50002	2239.3
69.73076	19761.7
71.08623	842047.9
72.08976	21662.3
73.04779	57348.1
75.02698	283877.0
76.02616	10732.7
77.00624	309931.9
78.00548	5352.0
79.02155	90617.7
81.0005	14920.0
83.08611	72415.8
85.10169	587887.9
86.10561	14084.9
87.06347	11991.2
89.04201	39522.8
91.05834	118727.8
93.03742	234066.7
95.01673	723659.2
96.01573	17080.3
97.04715	118500.7
97.72719	4849.9
98.10487	3499.6
99.06294	86272.9
100.12057	3551.8
101.04179	34786.4
103.05788	90360.6
105.07355	76938.1
107.05225	83628.9
108.05296	3055.1
109.03214	134671.0
110.03133	3401.4
111.01099	375544.4
111.11761	58798.9
112.01056	9372.3
112.12083	2996.0
113.13297	32898.9
115.05755	85631.4
117.07361	397079.1
117.89857	2665.7
118.07361	12969.5
119.05311	168509.8
120.05492	4334.4
121.0681	27493.1
123.04813	17821.1
125.02623	28703.7
125.13241	26312.2
127.14786	25556.6
129.07317	26256.6
131.08949	97139.5
132.09164	9334.5
133.06757	296109.6
134.06894	11626.5
135.08325	117882.6
136.06235	9231.3
137.06288	60026.7
139.14854	8334.5
141.16454	15388.0
143.08766	14256.6
145.06787	39853.0
146.10744	5444.9
147.08388	251246.0
148.08673	12021.1
149.09875	43323.5
150.10214	3083.8
151.07854	72782.6
153.09381	5331.9
155.17915	7987.5
157.14108	7280.7
159.11942	11282.7
160.12167	2772.7
161.09848	71288.6
163.07922	106570.7
164.08133	4480.9
165.09477	61639.5
166.09511	3061.6
169.0869	8367.1
171.11949	7827.4
173.13501	7989.9
174.12668	3134.0
175.11401	18668.5
177.09308	19746.6
179.11121	14683.1
181.19519	2588.3
185.17375	3709.8
187.15157	3523.8
188.15361	2672.0
189.16614	13196.1
191.10822	4127.2
193.12624	6490.0
197.2276	5031.3
199.18874	3304.3
201.16573	3005.6
203.18336	7553.5
206.41891	2650.4
207.14087	5323.8
215.18317	5853.6
217.19707	7440.5
221.10155	2814.2
229.19698	4857.4
231.17773	3408.9
245.19278	5001.2
251.21899	2973.2
255.21243	3708.2
259.20694	5117.1
269.22931	6070.5
273.22424	6194.5
277.16437	3673.6
279.25116	31568.0
280.25342	3444.7
282.26663	3834.0
283.27682	9415.9
287.23846	4668.8
291.23193	2739.7
295.2468	3866.6
297.2594	42445.9
298.26254	6214.8
299.27643	5513.5
300.28067	9277.1
301.28998	5986.4
311.27304	9648.6
315.30695	163729.6
316.30765	17809.2
329.28699	84387.5
330.28537	8036.3
333.28436	42217.9
334.28369	7190.2
343.80966	2930.9
346.31436	7036.0
346.90189	2745.9
347.29468	40873.3
348.29099	5013.7
361.31406	4218.8
366.54227	3459.8
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GLD
PEPMASS=347.296519
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=13.68
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -88.014; sirius atomic difference: -8C, -4H, 2N, -1O; buddy atomic difference: -3C, -4H, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GLD
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GLD
SCANS=252
ADDUCT=[M+H]+
EXACTMASS=346.28921896158903
FORMULA=N/A
SPLASH=splash10-0002-2459000000-fa732c973fff8a0ad825
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
61.03806	82.6
71.08681	203.8
73.06325	145.6
77.00475	340.4
85.06236	177.7
89.05672	57.7
95.05362	23.4
103.02198	75.4
112.1171	58.0
113.51416	8.1
115.05645	494.5
115.2274	17.5
117.03298	149.8
119.03296	216.6
125.1272	53.1
127.05598	182.8
129.07175	62.1
131.04634	102.5
133.06667	71.9
143.08636	56.1
145.06903	13.0
146.97775	96.8
151.01913	137.9
157.10103	37.0
159.0847	25.1
165.02748	159.9
169.10956	127.8
176.97549	34.3
191.12204	27.3
196.50563	10.1
199.70938	34.3
207.13881	17.0
210.87811	104.5
211.1447	47.2
214.24588	15.1
216.03406	23.6
216.99654	116.0
217.07312	7.0
224.05649	63.3
232.92769	46.3
235.21812	16.3
251.12701	72.6
251.1834	58.2
252.41248	8.0
255.91934	21.0
265.19769	101.8
265.85352	15.7
267.86108	29.9
272.18301	190.9
272.21817	21.7
274.53098	75.4
279.85925	22.6
280.24506	121.4
280.28049	56.2
281.08136	13.4
282.93564	41.2
283.13635	208.7
283.21201	10.1
283.85562	51.3
284.22815	96.5
284.26718	36.7
286.84125	80.4
290.53564	163.2
293.18732	93.4
294.99213	140.3
295.08301	5.0
297.25961	294.5
297.35025	58.5
297.60156	18.5
298.28143	90.0
298.67563	23.1
299.1582	153.7
301.103	13.2
302.24149	47.5
307.12466	14.1
310.85934	16.5
311.27463	115.2
311.34125	6.0
311.7522	20.4
311.9371	140.0
313.19562	79.2
313.27655	181.5
314.98325	13.2
315.04034	58.3
315.2197	79.8
319.58182	9.6
327.27039	51.5
328.30692	49.1
328.90845	143.2
329.18179	37.8
329.24609	63.0
329.28394	508.5
329.68805	16.2
330.15244	126.6
331.28806	92.4
333.90872	49.3
344.06241	21.2
345.18277	177.4
345.23657	20.3
346.97665	83.4
347.11703	141.9
347.18851	169.8
347.25348	689.2
347.29321	768.9
347.37106	41.1
347.50668	13.1
347.52612	25.4
347.76816	134.9
347.90872	16.7
347.97226	10.7
348.18176	70.7
348.23282	58.3
348.28391	53.5
389.98282	109.5
421.19205	66.0
427.077	112.0
465.96231	25.4
517.00458	100.0
589.88763	58.0
770.88251	11.4
820.04926	8.3
979.61414	18.0
1488.95728	33.0
1489.01074	8.1
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GLE
PEPMASS=347.296761
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=13.68
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -88.0137; sirius atomic difference: -3C, -4H, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GLE
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GLE
SCANS=253
ADDUCT=[M+H]+
EXACTMASS=346.289460559082
FORMULA=N/A
SPLASH=splash10-002b-2429000000-4952174f87a2bbb1b6ba
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
50.76149	33.8
57.06954	267.3
57.09652	12.1
60.39952	45.6
72.08595	98.3
77.00484	328.5
83.0787	117.8
83.0989	14.1
89.05672	88.6
89.06992	20.1
90.97828	45.6
97.0963	10.6
99.07125	123.5
101.04047	29.4
101.57256	32.6
112.98612	48.7
114.51588	10.0
115.05689	309.4
117.03555	202.1
117.07748	7.0
119.05227	31.6
119.51155	7.1
123.00528	58.0
123.1146	120.2
125.04745	15.2
127.05734	112.0
129.07024	61.5
131.04912	38.0
133.06506	79.6
133.66264	10.1
151.11072	92.0
151.14655	180.8
151.21138	6.0
153.11176	15.2
161.10255	70.5
169.12074	120.6
169.16721	10.1
177.10773	218.5
177.16275	5.4
181.09564	96.4
181.74577	12.0
187.52588	142.4
188.0634	17.0
216.99744	142.1
233.9695	48.1
235.03374	98.1
239.99277	7.0
241.1938	28.5
254.89584	26.6
280.25262	97.3
283.20657	106.3
290.17078	69.0
291.06665	47.2
297.17209	63.4
297.25674	261.7
297.29657	14.0
298.02136	20.2
300.91348	6.2
301.69217	13.4
303.22794	27.6
303.45657	20.1
311.19556	57.3
311.21964	20.6
311.27423	307.0
312.2811	77.4
312.73447	51.8
313.50961	140.0
315.01288	49.5
315.17944	67.5
315.22653	82.4
329.09854	89.6
329.28613	1109.6
329.36993	22.2
330.59015	18.0
331.26605	12.5
335.19897	32.7
347.18222	185.0
347.21826	362.8
347.25348	344.8
347.29572	780.4
347.4989	17.6
347.58484	12.2
347.67514	10.1
347.72461	14.0
348.1427	77.0
348.18875	20.3
348.21494	203.3
348.25269	76.2
348.32416	37.6
351.28088	21.9
371.22922	30.0
395.32095	98.0
482.22327	11.0
1107.99512	24.3
1390.62891	40.0
1460.40576	19.1
1637.23926	25.4
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GLF
PEPMASS=347.296761
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=13.68
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -88.0137; sirius atomic difference: -9C, -4H, 4N, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GLF
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GLF
SCANS=254
ADDUCT=[M+H]+
EXACTMASS=346.289460559082
FORMULA=N/A
SPLASH=splash10-0f92-2569000000-81429f57b4fc4b539c11
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
57.06923	113.7
77.00429	258.7
77.17519	7.5
78.00352	131.5
83.0861	156.9
83.11791	8.0
85.09696	57.1
89.06428	22.3
93.06873	63.1
99.11481	80.1
101.04169	77.3
109.09693	80.4
111.11919	148.3
113.03942	54.8
115.05973	81.0
117.0384	164.0
117.09252	9.0
117.3258	10.3
119.43558	19.0
119.51652	9.6
127.05651	146.4
129.0717	87.0
133.06584	86.1
133.08487	107.0
133.12411	6.0
145.06654	353.0
145.09561	24.0
146.95113	130.1
149.00638	56.6
149.13548	65.3
155.10602	90.5
155.17735	27.6
160.07814	29.1
161.10202	7.2
163.56609	31.6
171.12108	26.3
175.00818	130.8
177.10719	100.0
194.03716	69.1
197.14603	13.2
199.14432	57.6
208.13435	81.8
212.72263	37.0
215.4919	21.8
217.1516	62.7
227.06271	112.2
227.10542	10.1
247.54988	59.0
251.18466	759.6
251.67856	18.1
282.99399	118.6
283.13638	386.2
283.17233	63.8
283.20654	42.2
283.25882	46.1
297.26364	362.4
297.85315	22.3
298.13568	35.3
299.16238	68.0
299.6568	63.8
301.14148	23.1
301.25159	72.1
302.33228	21.1
304.66309	17.0
311.17569	22.1
311.27969	515.6
311.48227	16.4
312.27359	109.5
312.29102	38.8
315.267	128.6
315.3082	8.2
316.26849	56.0
319.12323	134.4
319.16492	11.0
323.21976	53.1
323.24362	195.3
329.28659	783.5
329.33911	35.1
329.39624	5.0
331.08868	17.2
331.23398	132.3
331.2912	7.0
332.06134	23.3
346.3028	18.0
346.95905	83.1
347.04041	6.0
347.13297	28.3
347.18802	183.9
347.25357	212.2
347.29608	331.1
347.42249	18.0
347.77066	19.6
348.32114	13.2
381.18649	85.1
381.21243	28.8
389.02432	15.8
389.96683	6.5
411.29477	43.2
559.31696	14.3
580.66882	21.8
605.70612	5.0
631.1048	17.1
960.28796	40.0
998.55371	93.3
1434.48486	11.1
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GLG
PEPMASS=347.297302
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -88.0132); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GLG
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GLG
SCANS=255
ADDUCT=[M+H]+
EXACTMASS=346.290002246094
FORMULA=N/A
SPLASH=splash10-0002-0009000000-87ab873291a3efe1bc19
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Orbitrap Fusion Lumos
IONIZATION=ESI
CHROMATOGRAPHY=LC
59.01352	52763.4
178.28836	21093.3
303.2724	11694.2
329.28549	11331.9
347.29727	458889.5
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GLH
PEPMASS=347.297539
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=13.68
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -88.013; sirius atomic difference: -3C, -4H, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GLH
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GLH
SCANS=256
ADDUCT=[M+H]+
EXACTMASS=346.290238757324
FORMULA=N/A
SPLASH=splash10-002b-2429000000-4690dc0c0861a21efc2e
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
60.07889	153.6
69.03445	30.6
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79.01658	10.2
85.0638	261.4
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101.03995	211.4
101.34801	46.3
110.04595	17.4
111.11652	20.0
113.04329	153.3
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115.05511	396.8
115.10079	7.1
117.03359	60.6
117.05865	5.1
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127.05141	91.6
129.07234	307.6
131.05412	142.9
131.091	7.1
133.0719	158.5
133.10101	12.3
133.12996	6.0
143.08795	124.1
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149.05818	35.8
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161.09503	50.0
174.91025	178.2
181.05779	67.0
185.13939	26.0
188.91112	59.1
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195.09598	53.3
208.16786	79.4
208.19672	7.6
215.10129	33.1
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241.14215	50.4
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241.21016	33.8
249.26968	10.1
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255.88728	137.5
259.14954	67.4
270.92679	84.5
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279.24542	68.1
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297.26221	521.8
297.32587	9.0
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298.8569	147.5
303.2316	110.1
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311.27466	411.0
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311.70316	20.6
313.039	22.5
315.23434	45.1
316.12402	111.0
328.80374	18.0
329.18826	45.0
329.21976	10.1
329.28647	1185.3
329.37097	20.4
329.57312	25.0
329.69366	23.1
329.76224	33.2
329.92422	12.0
330.02777	18.9
331.18405	68.3
346.61337	29.1
346.80261	81.7
346.82727	17.0
347.04065	45.0
347.12665	104.9
347.21622	302.8
347.25153	444.2
347.29135	1211.2
347.34863	163.2
347.37128	50.1
347.40952	5.0
347.66217	42.9
347.68811	19.3
347.81772	32.1
347.96875	19.6
348.25226	125.1
348.52451	18.0
348.95932	22.0
349.16434	42.8
349.40738	29.2
350.44016	30.3
383.71552	17.9
389.2312	53.1
411.30176	22.7
477.47351	28.3
516.36938	15.0
516.40411	11.4
798.0777	10.7
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GLI
PEPMASS=347.298042
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -88.0125; sirius atomic difference: -3C, -4H, -3O; buddy atomic difference: -6C, -3O, 1S); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GLI
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GLI
SCANS=257
ADDUCT=[M+H]+
EXACTMASS=346.290741911652
FORMULA=N/A
SPLASH=splash10-000t-9203000000-4fbc6dbfb257831fd19f
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
75.75837	1908.6
80.94814	17137.0
83.08573	32903.5
83.43763	2064.9
85.10149	6209.5
90.97687	6689.7
97.10136	31589.3
111.11708	19969.0
125.13301	3466.4
130.10559	2360.0
278.89481	3213.9
323.07095	2274.0
329.28775	6223.1
347.20309	2473.8
347.29877	22823.9
365.68539	2599.8
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GLJ
PEPMASS=347.299805
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=18.73
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -88.0107); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GLJ
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GLJ
SCANS=258
ADDUCT=[M+H]+
EXACTMASS=346.2925046875
FORMULA=N/A
SPLASH=splash10-00di-7922000000-75699842e01e0b0af675
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
55.33308	2.0
55.92152	4.0
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57.03685	22.0
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351.42175	7.0
351.46735	4.0
351.8519	19.0
351.85843	17.0
351.86493	2.0
351.93015	5.0
354.71323	6.0
356.23352	5.0
369.13358	6.0
369.14026	8.0
369.14694	6.0
369.15363	1.0
384.92471	2.0
384.93155	10.0
385.07477	5.0
516.43237	27.0
516.44031	16.0
516.44818	8.0
540.36713	2.0
540.37524	1.0
595.27789	31.0
595.28638	30.0
595.29486	9.0
595.30334	3.0
595.31183	2.0
607.21759	1.0
651.98413	2.0
681.07324	1.0
681.36353	3.0
681.37262	2.0
698.14984	1.0
706.87366	2.0
713.23627	7.0
713.24561	2.0
726.50598	3.0
726.51538	2.0
726.52472	1.0
733.30438	2.0
883.62103	3.0
927.54639	7.0
951.92352	1.0
958.9173	1.0
989.27887	2.0
990.08801	2.0
1026.77393	3.0
1036.37415	2.0
1091.90247	1.0
1101.40955	4.0
1101.42102	23.0
1101.43262	15.0
1101.44409	11.0
1101.45569	4.0
1127.98242	26.0
1127.99414	42.0
1128.00574	20.0
1128.01746	16.0
1128.02917	7.0
1130.17798	2.0
1186.80334	1.0
1242.59412	11.0
1246.91052	5.0
1256.8468	2.0
1300.99487	1.0
1311.7229	2.0
1311.73547	2.0
1341.40759	14.0
1341.42041	17.0
1341.43311	6.0
1362.07031	6.0
1362.08313	15.0
1362.09595	6.0
1362.10876	4.0
1421.41321	1.0
1512.38757	8.0
1541.19189	1.0
1603.39917	10.0
1603.41309	7.0
1603.427	10.0
1603.44092	4.0
1603.45483	6.0
1685.94873	1.0
1691.79053	3.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GLK
PEPMASS=347.303849
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -88.0067); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GLK
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GLK
SCANS=259
ADDUCT=[M+H]+
EXACTMASS=346.296548856271
FORMULA=N/A
SPLASH=splash10-0002-1009020000-fc39a15caf9bacc34fbb
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=SCIEX
INSTRUMENT_MODEL=TripleTOF 5600
IONIZATION=ESI
CHROMATOGRAPHY=LC
81.0705	0.0
97.06424	0.0
98.97889	0.1
254.25404	0.0
312.23181	0.1
329.2804	0.0
329.29755	0.1
347.10022	0.0
347.21329	0.1
347.23346	0.1
347.26306	0.3
347.29483	0.1
543.97943	0.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GLL
PEPMASS=347.306129
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -88.0044; buddy atomic difference: -4C, -4H, 2N, -4O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GLL
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GLL
SCANS=260
ADDUCT=[M+H]+
EXACTMASS=346.298828515394
FORMULA=N/A
SPLASH=splash10-002b-0009000000-be8943bb2c115a78338c
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=SCIEX
INSTRUMENT_MODEL=TripleTOF 5600
IONIZATION=ESI
CHROMATOGRAPHY=LC
59.06454	0.0
71.08598	0.0
75.02805	0.0
116.97488	0.0
153.06258	0.0
153.1368	0.0
195.03642	0.0
237.08424	0.0
255.25877	0.0
279.09668	0.0
287.22092	0.0
329.27917	0.0
329.29678	0.3
347.14236	0.0
347.18182	0.1
347.2265	0.2
347.25412	0.0
347.27911	0.1
347.30017	0.1
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GLM
PEPMASS=347.305702
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -88.0048; buddy atomic difference: -4C, -4H, 2N, -4O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GLM
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GLM
SCANS=261
ADDUCT=[M+H]+
EXACTMASS=346.298401576449
FORMULA=N/A
SPLASH=splash10-002b-0039000000-ea82eeb23d782b1938e4
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=SCIEX
INSTRUMENT_MODEL=TripleTOF 5600
IONIZATION=ESI
CHROMATOGRAPHY=LC
139.10722	0.0
255.25983	0.1
276.20612	0.1
294.21094	0.0
329.29053	0.2
329.31485	0.0
347.03183	0.1
347.26154	0.1
347.28033	0.1
347.30017	0.1
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GLN
PEPMASS=347.305892
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -88.0046; buddy atomic difference: -4C, -4H, 2N, -4O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GLN
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GLN
SCANS=262
ADDUCT=[M+H]+
EXACTMASS=346.298591619176
FORMULA=N/A
SPLASH=splash10-0002-0019000000-5015f1f3958ccf9b4cec
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=SCIEX
INSTRUMENT_MODEL=TripleTOF 5600
IONIZATION=ESI
CHROMATOGRAPHY=LC
57.07055	0.0
81.07323	0.0
110.10762	0.0
123.11821	0.0
253.2532	0.0
255.25571	0.2
302.97656	0.0
329.27921	0.1
329.29495	0.3
329.31216	0.0
347.08099	0.0
347.16644	0.1
347.18124	0.1
347.22562	0.3
347.26254	0.4
347.27994	0.1
347.30045	0.0
347.31635	0.1
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GLO
PEPMASS=347.306799
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -88.0037; buddy atomic difference: -4C, -4H, 2N, -4O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GLO
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GLO
SCANS=263
ADDUCT=[M+H]+
EXACTMASS=346.299498750834
FORMULA=N/A
SPLASH=splash10-0002-0029000000-b98e0ee1d8e469597bf1
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=SCIEX
INSTRUMENT_MODEL=TripleTOF 5600
IONIZATION=ESI
CHROMATOGRAPHY=LC
57.07858	0.0
252.99153	0.0
254.24915	0.1
255.25838	0.2
269.96857	0.1
287.10098	0.1
327.29468	0.1
329.28189	0.0
329.29794	0.3
329.3186	0.2
329.99942	0.1
347.15039	0.2
347.19247	0.1
347.2196	0.3
347.26743	0.2
347.2988	0.2
347.31577	0.2
347.34634	0.0
348.02798	0.1
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GLP
PEPMASS=347.306641
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -88.0039; sirius atomic difference: -3C, -4H, -3O; buddy atomic difference: -4C, -4H, 2N, -4O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GLP
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GLP
SCANS=264
ADDUCT=[M+H]+
EXACTMASS=346.299340625
FORMULA=N/A
SPLASH=splash10-0002-0009000000-93933e03e1b402c22b35
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
93.84709	207.4
95.08517	259.5
97.1013	587.6
105.28565	227.0
111.8137	251.2
115.43262	195.1
124.70887	215.3
131.41356	267.6
137.13345	289.6
140.9646	214.0
144.80064	216.6
147.54594	206.3
149.1328	279.4
154.5088	201.8
159.62679	218.9
166.86612	283.7
207.13699	279.3
221.04727	247.5
221.67738	265.2
241.64474	232.3
249.18376	421.8
277.21777	413.6
277.83093	260.9
285.27145	408.5
306.97327	368.0
324.05121	418.5
327.98575	236.0
328.38028	279.8
329.28268	1185.5
330.23862	556.0
346.16229	875.7
346.21823	4130.9
346.25369	43812.4
346.30518	9445.4
346.35974	1590.1
347.07474	1586.2
347.17355	595.6
347.25122	12021.0
347.29572	8459.3
347.33417	4259.2
348.0011	2842.6
348.08444	2829.5
348.17517	2352.5
348.23285	8064.2
348.26923	13083.1
366.09128	431.0
369.25443	226.8
373.54025	235.2
417.22141	292.5
476.2034	383.2
524.66229	237.2
574.08838	247.2
613.68713	433.1
631.48096	233.6
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GLQ
PEPMASS=347.30722
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -88.0033; sirius atomic difference: -3C, -4H, -3O; buddy atomic difference: -4C, -4H, 2N, -4O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GLQ
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GLQ
SCANS=265
ADDUCT=[M+H]+
EXACTMASS=346.299920458984
FORMULA=N/A
SPLASH=splash10-0002-0109000000-a21299c909ef71c968b8
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
91.03324	180.3
91.47487	227.9
95.0859	417.2
97.5434	162.0
101.22582	194.5
109.1019	762.5
111.37479	169.3
114.88309	188.8
119.92352	176.0
121.10213	391.2
123.08072	1260.3
123.1172	961.1
125.2636	221.0
134.99977	193.0
135.11774	484.9
137.097	604.8
151.14948	510.7
161.13161	222.1
163.14951	412.0
169.28128	217.1
179.14482	418.4
184.97021	203.6
191.18176	326.2
203.1801	340.1
204.02119	216.8
207.17662	321.5
223.62651	196.8
239.51184	180.7
283.26056	225.8
285.26904	1195.9
291.08008	775.2
291.23419	194.2
291.26953	193.6
305.67377	208.5
311.20255	321.9
329.18042	344.3
329.21466	183.9
329.24896	483.2
329.2879	604.6
330.24936	235.6
346.25357	2962.7
346.30588	2427.3
346.34122	728.2
347.14673	2643.3
347.1879	2684.4
347.22757	2903.6
347.25946	5727.8
347.29852	5396.2
347.33524	5906.8
348.18295	1001.6
348.23047	1714.5
348.27008	3634.6
348.32831	1031.2
383.21164	519.2
401.21808	228.6
540.24701	224.1
624.08105	213.1
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GLR
PEPMASS=347.314819
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -87.9957; buddy atomic difference: -6C, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GLR
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GLR
SCANS=266
ADDUCT=[M+H]+
EXACTMASS=346.307519335938
FORMULA=N/A
SPLASH=splash10-0002-0359000000-8c5df04e3d8ad95235b1
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap Velos
IONIZATION=ESI
CHROMATOGRAPHY=LC
95.0855	292.5
97.10111	382.4
105.06982	318.9
107.0705	560.6
108.04434	909.7
119.08568	284.4
121.71361	216.8
123.11657	365.4
130.98528	198.2
133.08569	3860.0
133.10283	217.8
134.12343	179.2
137.13152	243.8
142.13191	184.3
147.52	202.6
149.13246	336.8
151.09618	4200.5
163.1498	244.8
172.81464	188.8
176.62103	174.0
177.40652	180.2
179.69203	232.4
221.11647	357.2
233.14909	226.6
235.05179	714.5
235.1264	273.1
235.1687	264.5
271.28424	350.0
272.28577	1054.0
289.29297	2824.3
290.29559	7993.7
291.078	2674.1
291.11304	1215.6
291.19458	311.6
291.29782	2079.5
314.94327	224.4
329.22604	289.2
329.25439	308.5
329.28412	324.2
346.25851	409.7
346.30753	502.3
346.3584	11098.4
347.14224	2346.0
347.2355	8351.4
347.29175	1928.9
347.35977	2808.6
347.99954	2526.4
348.09283	2245.5
348.22202	191.0
348.25336	203.9
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GLS
PEPMASS=347.312676
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -87.9978); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GLS
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GLS
SCANS=267
ADDUCT=[M+H]+
EXACTMASS=346.305376055811
FORMULA=N/A
SPLASH=splash10-0002-0209000000-ad42dfdde1d2f9fb309c
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=SCIEX
INSTRUMENT_MODEL=TripleTOF 5600
IONIZATION=ESI
CHROMATOGRAPHY=LC
59.06239	0.0
69.07351	0.0
75.02792	0.0
89.05994	0.0
133.09836	0.0
139.00365	0.0
151.09578	0.1
151.10646	0.0
153.09802	0.0
186.13931	0.0
199.06253	0.0
237.08363	0.0
243.04886	0.0
273.1615	0.0
287.22159	0.0
287.23929	0.0
305.21835	0.0
329.28979	0.0
330.23294	0.0
347.13483	0.0
347.1712	0.0
347.18613	0.0
347.22095	0.1
347.23688	0.0
347.25104	0.1
347.26999	0.1
347.28897	0.0
347.31586	0.1
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GLT
PEPMASS=347.312885
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -87.9976); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GLT
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GLT
SCANS=268
ADDUCT=[M+H]+
EXACTMASS=346.305585025734
FORMULA=N/A
SPLASH=splash10-0002-0009000000-34badd6b08be7ccf6f1b
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=SCIEX
INSTRUMENT_MODEL=TripleTOF 5600
IONIZATION=ESI
CHROMATOGRAPHY=LC
59.065	0.0
81.07148	0.0
89.05988	0.0
93.06961	0.0
98.98535	0.0
98.9958	0.0
107.08311	0.0
109.1034	0.0
121.1024	0.0
133.1015	0.0
135.11594	0.0
139.00453	0.0
141.09282	0.0
147.11649	0.0
151.09706	0.0
155.10887	0.0
174.99617	0.0
175.14224	0.0
199.06029	0.0
226.97063	0.0
227.06384	0.0
254.00125	0.0
264.13467	0.0
264.17075	0.0
287.07135	0.0
287.08328	0.0
311.27789	0.0
329.28436	0.0
330.00986	0.1
330.09726	0.0
347.00577	0.0
347.10962	0.0
347.14886	0.0
347.17059	0.0
347.19067	0.0
347.22656	0.3
347.26355	0.1
347.29352	0.1
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GLU
PEPMASS=347.315277
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -87.9952; sirius atomic difference: -6C, -1O; buddy atomic difference: -6C, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GLU
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GLU
SCANS=269
ADDUCT=[M+H]+
EXACTMASS=346.307977099609
FORMULA=N/A
SPLASH=splash10-000j-7519000000-29d92f1ef45c84dc3e48
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
55.24138	314.1
55.60134	302.7
57.06534	378.3
57.06944	4945.6
61.73079	296.1
62.02137	273.7
69.0696	1209.1
69.33701	317.5
69.84208	304.7
71.085	12598.1
73.06425	384.4
73.94921	325.6
76.68034	316.6
77.0713	297.8
80.84268	294.3
81.06937	1110.6
83.08487	2201.8
83.32986	327.5
85.1006	10895.8
87.04326	606.1
87.08968	301.0
89.0591	58222.3
93.06918	399.3
95.08499	2476.7
97.10065	2560.0
99.1162	742.7
100.87131	359.8
105.06915	535.7
105.09698	317.8
106.12366	359.4
107.06965	7125.9
107.08475	854.6
109.10054	2167.9
111.1162	1219.0
115.03772	364.9
118.73681	353.2
119.05526	324.7
119.0853	610.0
121.06334	419.7
121.10041	1920.3
121.33286	378.7
123.07993	559.4
123.11604	2596.4
123.50922	393.5
125.0952	686.6
125.13121	432.3
130.08574	2665.5
133.08534	13489.2
133.10039	1059.0
135.07974	612.0
135.11636	1645.3
137.1317	906.6
145.09969	508.3
147.11618	926.5
149.09499	370.8
149.11681	752.8
149.1317	1719.2
150.75557	344.4
151.09581	20011.0
159.11626	549.5
161.13196	1048.1
163.07532	341.0
163.14694	1582.6
165.12665	747.7
171.11542	633.7
173.13287	353.5
175.11081	652.7
175.14764	976.7
177.16304	1014.5
179.14191	525.1
182.83965	550.3
183.92249	358.7
185.02199	405.6
189.127	409.3
189.16301	699.6
191.17918	658.8
193.12117	1602.0
199.14772	378.8
201.12628	521.0
201.16284	527.8
203.14221	723.1
203.17928	715.0
204.72546	373.8
205.12195	340.6
213.16251	622.7
217.15596	330.8
217.19542	397.8
218.60342	332.3
219.13741	414.9
231.17375	575.3
235.16772	679.0
251.19733	381.2
255.20941	512.0
259.20541	592.1
259.23849	347.2
263.19916	595.8
265.15878	517.9
269.2261	388.7
273.25528	855.1
277.21533	749.4
279.99362	583.4
287.1763	551.0
287.20142	515.0
287.23526	1236.3
287.27094	648.8
291.17233	368.5
297.22134	547.0
301.25018	498.3
301.28745	378.7
303.99411	734.3
311.23666	416.4
315.22995	2969.9
315.26685	1012.7
329.24625	1550.7
329.28238	1445.3
329.31644	419.6
331.98938	721.5
346.0018	825.9
346.07742	1719.6
346.12677	1663.1
346.16238	589.0
346.17825	431.8
346.21619	1613.7
346.24994	1152.2
346.3085	1262.6
346.34576	1536.0
347.08224	6402.3
347.13522	5817.2
347.16827	1951.5
347.19821	8709.9
347.23544	9077.8
347.26141	2506.6
347.29327	6196.2
347.99686	1302.9
348.05734	5712.2
348.09073	24369.0
348.14026	4579.5
348.1965	2222.9
348.2326	4607.3
348.26593	2709.7
349.0047	9588.7
349.09714	2737.7
350.00027	525.5
351.99277	1058.4
355.98816	744.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GLV
PEPMASS=347.318366
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -87.9921; sirius atomic difference: -7C, 2N, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GLV
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GLV
SCANS=270
ADDUCT=[M+H]+
EXACTMASS=346.311065992824
FORMULA=N/A
SPLASH=splash10-000i-9501000000-5623c273426ead927819
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
75.25153	1942.9
79.05446	3111.2
81.07	18426.5
83.08549	7360.1
85.06463	2284.7
85.09624	3675.7
85.10122	61149.5
88.69221	2284.6
89.05969	294724.9
92.25348	2740.4
92.85316	2065.5
93.06971	7485.4
95.08557	25918.0
97.10123	14185.8
99.11674	3703.4
105.06977	7456.3
107.06993	17579.3
107.08562	8419.1
109.06467	2732.8
109.10108	19851.3
111.08064	2202.4
111.11674	3998.3
119.08553	7403.4
121.10117	13283.7
123.1166	13596.0
125.13163	2443.1
133.0858	45600.6
133.09566	2903.7
133.10095	6120.9
135.11664	8781.5
137.13246	4805.6
145.10155	3326.9
147.11656	6847.1
149.13206	8985.3
151.09644	63127.7
161.13219	6572.5
163.14789	3740.8
165.12706	2331.7
173.1333	2618.4
175.14798	4554.6
177.16333	2288.1
189.16321	3012.5
203.17932	3242.7
264.83612	2532.0
289.25336	3682.7
311.27173	3862.3
329.24921	3499.0
329.28482	9912.3
329.32071	3282.0
347.2933	41783.2
347.32651	3161.5
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GLW
PEPMASS=347.313507
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -87.997; sirius atomic difference: -6C, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GLW
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GLW
SCANS=271
ADDUCT=[M+H]+
EXACTMASS=346.306207080078
FORMULA=N/A
SPLASH=splash10-0a4i-0619000000-7b70843358b642922576
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Orbitrap Fusion
IONIZATION=ESI
CHROMATOGRAPHY=LC
121.10002	703.6
123.116	328.6
124.07426	751.3
127.89548	382.4
128.41579	361.2
128.72887	406.0
130.08507	2167.0
133.08484	4320.4
135.11568	377.1
151.09512	8203.3
161.68507	369.3
173.43246	6625.6
197.52046	713.0
209.06128	398.9
226.71451	687.9
235.06454	670.4
236.37801	657.0
240.45918	384.1
241.37868	383.6
258.47855	744.2
289.68759	802.6
306.27658	18887.4
321.83545	793.7
322.2326	654.0
329.24539	721.8
329.2807	805.4
332.14142	845.1
333.81488	677.3
347.07904	669.5
347.12418	1199.7
347.16541	3570.1
347.23532	853.4
347.25269	1490.7
347.29092	1947.4
347.31177	983.3
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GLX
PEPMASS=347.313446
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -87.9971; sirius atomic difference: -6C, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GLX
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GLX
SCANS=272
ADDUCT=[M+H]+
EXACTMASS=346.306146044922
FORMULA=N/A
SPLASH=splash10-0f6t-0937000000-95db4f4b2019d7370081
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap Velos
IONIZATION=ESI
CHROMATOGRAPHY=LC
94.22596	296.5
95.08492	683.8
97.10053	1536.7
99.7518	363.0
107.06978	1257.5
109.10069	1984.3
111.11618	671.6
121.10027	596.5
123.08015	476.8
123.11594	1485.8
133.08533	10471.2
135.07904	450.2
137.09492	406.8
137.1322	1004.2
148.87239	305.8
149.05933	437.5
149.13185	615.4
151.09584	15984.8
151.14674	707.5
160.70546	356.9
165.09045	2342.3
165.1629	565.2
175.14542	487.1
179.10477	349.5
207.17369	338.6
216.89459	316.2
219.21091	321.6
225.76558	364.1
271.53796	308.3
291.07666	14768.0
329.28513	739.0
329.3165	682.7
346.24582	772.9
346.30972	4552.7
347.13931	12120.9
347.29037	9211.9
347.33066	4225.6
347.99759	955.3
348.09293	873.7
348.28622	626.3
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GLY
PEPMASS=347.313599
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -87.9969); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GLY
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GLY
SCANS=273
ADDUCT=[M+H]+
EXACTMASS=346.306298632813
FORMULA=N/A
SPLASH=splash10-0fka-0904000000-935de951b89289482a1e
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Orbitrap Fusion
IONIZATION=ESI
CHROMATOGRAPHY=LC
121.09996	855.7
126.47313	319.5
129.38287	394.8
130.08498	812.8
133.07976	589.5
133.08426	2979.6
138.46158	401.2
151.0955	6598.3
152.51472	348.7
162.78984	368.1
173.43217	7850.5
173.44077	1633.0
184.66461	374.6
193.42813	528.2
203.34958	707.0
256.5123	666.4
284.08578	678.6
316.84952	722.5
321.62653	629.2
329.28247	735.4
346.66125	760.5
347.12607	1165.6
347.16376	3817.2
347.23721	1278.4
347.29279	2028.7
347.33102	718.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GLZ
PEPMASS=347.314178
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=10.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -87.9963; sirius atomic difference: -6C, -1O; buddy atomic difference: -6C, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GLZ
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GLZ
SCANS=274
ADDUCT=[M+H]+
EXACTMASS=346.306878466797
FORMULA=N/A
SPLASH=splash10-0gba-1209000000-68cb8bf58104350e3c76
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
57.06906	1396.0
57.06947	2851.4
57.06988	3807.5
57.07029	3577.0
57.0707	2346.3
57.07111	977.1
60.95657	1141.7
60.95702	2071.3
60.95747	2490.1
60.95792	2119.7
60.95838	1243.3
75.02376	2544.9
75.02437	13334.5
75.02499	25880.0
75.0256	37266.3
75.02622	31915.2
75.02684	19346.6
75.02745	7943.5
75.02807	2709.6
75.02869	1645.1
75.02951	4105.0
75.03013	2456.5
75.03074	315.8
91.05245	2114.1
91.05328	4952.3
91.0541	7536.4
91.05492	4267.5
91.05575	2535.3
91.05657	1039.9
93.03152	1071.5
93.03238	1530.6
93.03323	5201.0
93.03408	19605.3
93.03493	51859.4
93.03578	86524.8
93.03663	104348.3
93.03748	76290.2
93.03833	42637.9
93.03918	13302.2
93.04004	3296.5
93.04089	791.6
95.03008	979.8
95.03096	2360.3
95.03185	3726.9
95.03272	4224.4
95.0336	3440.7
95.03448	1869.1
96.93427	1745.8
96.93518	2627.1
96.93608	2873.5
96.93699	2319.3
96.9379	1308.6
111.04474	1060.8
111.04585	2690.9
111.04696	3774.9
111.04807	3550.6
111.04918	2295.9
111.05029	960.0
117.06378	1332.2
117.06499	4033.2
117.06618	7282.1
117.06739	8899.0
117.06859	27619.1
117.06979	100329.6
117.07099	217145.9
117.07219	343027.3
117.07339	357204.2
117.07459	235829.1
117.0758	118262.8
117.077	34457.6
117.0782	11391.6
117.0794	8796.3
117.0806	6356.9
117.0818	2742.2
117.08301	615.6
118.06857	96.0
118.06979	8042.5
118.071	16687.3
118.07222	25414.4
118.07343	23581.4
118.07465	20170.3
118.07587	17902.9
118.07709	14173.0
118.0783	7999.7
118.07952	1536.5
119.06538	952.0
119.06661	4827.5
119.06785	11215.7
119.06908	18149.9
119.07031	18933.4
119.07154	12230.9
119.07278	5848.0
119.07401	1359.7
122.53832	1122.9
122.53961	2253.5
122.5409	2923.4
122.54218	2673.2
122.54347	1714.7
135.07698	223.2
135.07846	1656.2
135.07996	7095.7
135.08144	14533.2
135.08293	22097.7
135.08443	20963.1
135.08591	13078.3
135.0874	5694.6
135.08888	1442.4
148.70171	1523.6
148.70343	2204.0
148.70515	2512.8
148.70686	2389.9
148.70859	1924.7
197.6218	1452.7
197.62444	2470.3
197.62706	2875.0
197.6297	2365.3
197.63234	1287.6
220.12363	1454.5
220.12672	3095.5
220.12982	4277.9
220.13292	4111.1
220.13602	2690.7
220.13911	1054.1
222.10393	1988.3
222.10707	3910.7
222.1102	4873.2
222.11334	4061.1
222.11649	2132.2
230.19859	515.2
230.20192	3938.3
230.20523	11184.8
230.20854	18916.0
230.21185	21897.4
230.21516	15155.4
230.21848	7834.5
230.22179	2283.4
230.2251	838.4
231.20627	1172.8
231.20961	2354.1
231.21294	2944.3
231.21628	2559.2
231.2196	1520.4
286.19901	344.9
286.20358	5141.3
286.20819	22689.3
286.21277	47525.2
286.21738	73646.1
286.22195	72677.7
286.22656	47119.1
286.23114	23139.8
286.23575	7584.1
286.24033	3127.0
286.24493	2128.3
286.25031	5446.7
286.25491	1160.2
287.20291	104.5
287.20752	1596.5
287.21213	6188.0
287.21677	11539.0
287.22137	16068.1
287.22598	13563.7
287.23062	8037.1
287.23523	3002.2
287.23984	432.3
303.06671	1761.4
303.07172	2898.5
303.07672	3283.5
303.08173	2660.3
303.08673	1480.5
304.20511	444.6
304.21011	9096.1
304.21515	48908.1
304.22018	149765.0
304.22522	255772.7
304.23026	323572.9
304.23529	246182.0
304.24033	143509.7
304.24536	50259.7
304.2504	17259.3
304.25543	7253.8
304.26047	3777.9
304.2655	6.6
305.20914	676.5
305.2142	5324.4
305.21927	22587.8
305.2243	49335.3
305.22937	78051.2
305.23444	82048.8
305.2395	54982.5
305.24454	28498.0
305.2496	8979.6
305.25467	2644.4
305.25974	1132.6
306.2081	24.6
306.2132	2834.6
306.21826	9386.3
306.22336	17076.8
306.22842	24181.0
306.23352	22284.7
306.23859	14413.7
306.24368	7040.7
306.24878	1990.7
313.67111	1749.9
313.67636	3107.2
313.68164	3800.1
313.68692	3229.2
313.69217	1744.6
316.63754	845.3
316.64288	1773.0
316.64822	5558.1
316.65356	9639.5
316.65891	12082.8
316.66425	9092.8
316.66962	5179.9
316.67496	1694.5
316.6803	676.9
325.64871	1277.4
325.65427	4405.0
325.65985	7682.1
325.66544	9932.7
325.67099	7796.7
325.67657	4436.5
325.68216	1616.8
325.68771	567.1
326.15094	1048.7
326.15652	3025.6
326.16211	5162.0
326.16769	6102.9
326.17328	5204.3
326.17886	3171.0
326.18448	1355.1
328.23889	947.0
328.24451	3192.2
328.25015	13141.7
328.2558	39800.8
328.26144	67828.5
328.26709	86505.2
328.27274	66159.1
328.27838	38453.8
328.284	12703.4
328.28964	3469.0
328.29529	942.2
328.67963	1314.3
328.6853	2428.0
328.69095	3071.9
328.69659	2833.3
328.70224	1898.2
329.24579	284.3
329.25146	3932.0
329.25711	13513.9
329.26279	24622.6
329.26846	34247.0
329.27411	29200.5
329.27979	17810.6
329.28546	7070.0
329.29111	1789.9
329.29678	593.4
330.25082	1573.3
330.25653	3759.6
330.26224	5895.8
330.26791	6707.4
330.27362	5724.2
330.2793	3651.9
330.285	1690.6
337.16583	2000.4
337.17172	3274.2
337.17758	3467.1
337.18344	2476.5
337.18933	1107.0
346.18555	1404.3
346.19165	6792.7
346.19775	12780.1
346.20386	16912.9
346.20996	14703.4
346.21609	7912.4
346.2222	3030.8
346.2283	1967.6
346.23441	131.0
346.25989	24980.1
346.26599	68764.3
346.27209	103113.2
346.2782	94941.8
346.28433	56535.0
346.29044	33147.8
346.29654	70640.4
346.30267	150571.3
346.30878	234239.2
346.31488	233049.4
346.32098	150755.6
346.32712	73742.3
346.33322	23827.2
346.33932	11266.5
346.34546	793.4
347.12933	2337.4
347.13547	3628.0
347.1416	4229.5
347.14774	3832.3
347.16614	206.1
347.17227	4966.7
347.17841	9607.4
347.18454	13775.4
347.19067	11987.7
347.19681	8034.5
347.20297	1240.2
347.20911	524.9
347.21524	2069.8
347.22137	3900.3
347.22751	4228.7
347.25818	1825.0
347.26434	14666.4
347.27048	30251.9
347.27661	38405.5
347.28275	30095.0
347.28888	16540.8
347.29501	11199.9
347.30115	28707.0
347.30731	54513.7
347.31345	78722.0
347.31958	68831.2
347.32571	41644.2
347.33185	17054.6
347.33801	5185.1
347.34415	1720.7
348.18054	853.1
348.18671	3083.7
348.19287	13015.6
348.19904	47963.2
348.2052	103013.4
348.21136	162659.7
348.21753	168994.7
348.22369	111098.2
348.22986	56529.4
348.23602	17415.3
348.24219	4012.6
348.24832	231.3
348.267	2555.8
348.27316	12446.2
348.27933	25816.2
348.28549	31515.5
348.29166	23719.7
348.29782	12740.1
348.30399	8895.2
348.31015	23430.8
348.31631	50547.0
348.32248	79398.0
348.32864	83880.3
348.33481	55147.5
348.34097	27037.6
348.34714	7318.1
348.35333	2024.5
348.3595	334.4
349.18735	5729.4
349.19354	12323.5
349.19974	19020.2
349.20593	18408.1
349.2121	16590.3
349.21829	15400.9
349.22449	12161.6
349.23068	6810.2
349.23688	1759.7
349.27402	1980.3
349.28021	2988.1
349.28641	3538.6
349.2926	3216.6
349.29877	2154.3
349.31116	1171.1
349.31735	3375.4
349.32355	6301.0
349.32974	8995.9
349.33594	7623.2
349.34213	4404.2
349.34833	1476.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GM0
PEPMASS=347.313749
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -87.9968); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GM0
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GM0
SCANS=275
ADDUCT=[M+H]+
EXACTMASS=346.30644863405
FORMULA=N/A
SPLASH=splash10-0002-4009000000-f1a8e6f6fdbdff5e800c
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=SCIEX
INSTRUMENT_MODEL=TripleTOF 5600
IONIZATION=ESI
CHROMATOGRAPHY=LC
59.06305	0.0
67.05812	0.0
98.98262	0.1
98.99611	0.0
111.08994	0.0
122.99927	0.0
164.07988	0.0
181.05034	0.0
188.12914	0.0
214.11894	0.0
226.97778	0.0
254.00697	0.0
279.0972	0.0
303.00827	0.0
329.17081	0.0
329.19772	0.0
329.28223	0.0
329.99588	0.0
330.02084	0.0
330.08051	0.0
330.28696	0.0
347.00174	0.0
347.08981	0.0
347.12534	0.0
347.16476	0.0
347.19135	0.1
347.21313	0.0
347.22443	0.0
347.23624	0.0
347.26807	0.1
347.29852	0.0
347.32257	0.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GM1
PEPMASS=347.313814
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -87.9967); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GM1
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GM1
SCANS=276
ADDUCT=[M+H]+
EXACTMASS=346.30651425929
FORMULA=N/A
SPLASH=splash10-0002-0009000000-d56fada99da534c621a5
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=SCIEX
INSTRUMENT_MODEL=TripleTOF 5600
IONIZATION=ESI
CHROMATOGRAPHY=LC
59.0626	0.0
59.07261	0.0
69.07114	0.0
71.08498	0.0
81.07526	0.0
88.11637	0.0
89.05977	0.0
95.08577	0.0
97.06264	0.0
98.97974	0.0
98.98547	0.0
99.04439	0.0
105.07653	0.0
107.08329	0.0
109.1034	0.0
113.09134	0.0
119.07309	0.0
119.08695	0.0
121.09997	0.0
122.06953	0.0
123.0547	0.0
131.08502	0.0
133.08926	0.0
133.10562	0.0
139.00243	0.0
141.09012	0.0
147.12335	0.0
151.09773	0.0
157.00731	0.0
159.1091	0.0
174.99057	0.0
176.994	0.0
177.08038	0.0
177.99341	0.0
180.11821	0.0
181.03415	0.0
181.04562	0.0
181.13025	0.0
181.13956	0.0
199.06592	0.0
201.15431	0.0
201.17433	0.0
203.18051	0.0
209.07716	0.0
212.15219	0.0
226.96825	0.0
246.1342	0.0
249.12141	0.0
251.00066	0.0
252.00677	0.0
253.99998	0.0
263.18347	0.0
264.13623	0.0
264.17407	0.0
264.2059	0.0
287.0426	0.0
287.07669	0.0
287.12869	0.0
288.16879	0.0
298.25	0.0
298.28534	0.0
304.22089	0.0
305.22733	0.0
305.23474	0.0
311.26166	0.0
329.28604	0.0
330.00919	0.1
330.07593	0.0
330.16666	0.0
330.18845	0.0
330.24103	0.0
330.27951	0.0
346.9567	0.0
346.97311	0.0
346.98627	0.0
347.0336	0.0
347.09381	0.0
347.10391	0.0
347.11478	0.0
347.17862	0.1
347.22607	0.5
347.26175	0.2
347.2919	0.1
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GM2
PEPMASS=347.314087
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -87.9964; sirius atomic difference: -6C, -1O; buddy atomic difference: -6C, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GM2
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GM2
SCANS=277
ADDUCT=[M+H]+
EXACTMASS=346.306786914063
FORMULA=N/A
SPLASH=splash10-0002-1409000000-3a97354c9ccf3b18cc69
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
59.16766	318.8
66.40971	350.1
71.08578	787.8
71.78714	340.0
71.96533	322.8
81.06948	528.4
83.04936	315.7
83.08549	611.1
89.05956	1171.2
93.06976	676.9
95.08506	1537.9
97.10075	1005.1
99.07997	373.7
105.06927	419.2
107.08507	612.2
109.10099	2068.2
110.24736	362.8
111.11594	338.7
119.08513	909.9
121.10078	945.3
123.07982	1076.9
123.11645	2611.4
125.09597	353.6
131.0854	423.3
133.08601	416.0
133.1008	846.6
135.11641	1253.3
137.09592	724.6
137.13199	1210.5
137.16638	360.4
141.82957	316.2
144.23315	358.7
144.86325	345.8
145.10077	561.7
147.11667	951.5
149.13216	857.8
151.09546	742.9
152.42882	390.9
161.09525	374.9
161.13174	583.5
163.11125	394.5
163.14795	557.5
165.16328	564.1
173.09555	402.3
173.13257	370.0
175.14711	806.0
175.58044	350.7
177.16304	409.0
189.162	421.7
191.8082	357.2
194.8278	388.2
203.08844	640.8
206.48051	377.8
207.13747	599.3
212.50101	337.9
228.00002	329.6
235.16925	945.0
301.17728	348.6
311.27289	597.2
318.18216	376.6
329.21069	509.7
329.24603	747.6
329.28333	1654.1
335.99908	660.0
346.00357	554.3
346.07709	1385.7
347.07623	7965.0
347.13141	2303.7
347.16302	3147.4
347.20468	1227.8
347.25046	5368.2
347.29498	6824.3
347.34579	791.2
348.005	1325.7
348.09293	14680.3
349.00424	3596.0
349.09079	656.2
351.99283	915.2
355.98853	729.3
358.58337	330.8
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GM3
PEPMASS=347.314479
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -87.996; buddy atomic difference: -6C, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GM3
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GM3
SCANS=278
ADDUCT=[M+H]+
EXACTMASS=346.307179317488
FORMULA=N/A
SPLASH=splash10-0002-0109000000-e3140ae7148d35d86e4c
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=SCIEX
INSTRUMENT_MODEL=TripleTOF 5600
IONIZATION=ESI
CHROMATOGRAPHY=LC
59.06039	0.0
69.04538	0.0
71.08746	0.0
89.06054	0.1
95.08469	0.0
98.98009	0.0
98.98654	0.0
119.08791	0.0
123.1171	0.0
133.06444	0.0
133.08748	0.0
133.10469	0.0
149.13245	0.0
151.09676	0.2
153.01927	0.0
174.12645	0.0
302.97247	0.0
329.28354	0.0
329.99838	0.0
330.0054	0.0
330.02359	0.0
330.26236	0.0
330.27621	0.0
347.09915	0.0
347.12714	0.0
347.16571	0.1
347.22604	0.7
347.30048	0.3
347.33972	0.0
365.2309	0.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GM4
PEPMASS=347.31424
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -87.9963; sirius atomic difference: -7C, 2N, -2O; buddy atomic difference: -6C, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GM4
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GM4
SCANS=279
ADDUCT=[M+H]+
EXACTMASS=346.306939501953
FORMULA=N/A
SPLASH=splash10-0002-2309000000-f7f672bac7bdbc9b5e05
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
50.85973	277.5
53.25117	275.2
53.66394	284.0
55.31236	298.8
55.49221	332.1
60.25753	291.9
61.27047	328.3
62.25129	275.0
62.29258	303.3
64.94212	328.5
69.06955	489.9
71.0855	810.0
73.19265	318.1
75.13306	364.3
77.00401	320.3
79.74594	329.3
81.06956	944.3
83.08516	370.2
85.06454	343.4
85.10087	403.2
89.0592	944.7
93.06931	597.8
95.08504	1274.6
97.1006	810.1
98.57961	305.2
101.67216	363.8
107.08469	847.0
109.10051	1801.9
114.70361	310.1
115.62988	341.9
119.08449	635.8
121.10008	908.4
123.07933	842.2
123.11588	789.0
133.1004	857.6
135.11598	896.7
137.09523	635.0
137.1315	802.9
138.56299	383.1
145.10037	555.1
147.08051	317.2
147.116	661.5
149.1312	926.3
151.07436	603.7
151.11092	323.1
152.43314	339.6
153.43594	346.8
159.1172	607.3
161.13159	671.3
163.10991	429.6
163.14758	596.4
173.13107	486.0
175.1104	514.3
175.14751	816.3
184.24458	363.7
189.12604	587.4
189.16254	590.1
191.10603	378.4
196.66682	344.6
205.19467	534.6
207.13649	380.8
212.0022	373.6
218.7571	345.2
221.15263	572.4
231.80669	342.7
235.12994	389.2
235.16736	503.2
240.89706	318.9
286.09171	393.3
301.24991	595.4
305.24646	380.6
311.19702	761.1
311.23294	364.3
322.00409	416.4
329.211	677.0
329.24493	1525.8
329.28131	1697.4
331.98529	390.6
346.07446	729.5
347.07687	8874.5
347.12857	1418.7
347.16183	2467.2
347.20102	623.7
347.25107	4915.2
347.29364	3607.6
347.32391	449.1
348.09274	12872.3
348.17172	469.0
349.00458	3017.4
351.99097	563.6
355.98608	673.1
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GM5
PEPMASS=347.314209
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -87.9963; sirius atomic difference: -6C, -1O; buddy atomic difference: -6C, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GM5
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GM5
SCANS=280
ADDUCT=[M+H]+
EXACTMASS=346.306908984375
FORMULA=N/A
SPLASH=splash10-0002-2419000000-9cdd3d67b5fe00f5a432
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
50.23954	291.4
53.33106	279.1
54.46109	274.6
60.41655	322.5
65.35373	291.9
65.56232	344.2
67.74182	294.8
67.84644	283.6
68.91812	285.9
69.06994	616.3
69.67565	332.8
71.08556	376.0
73.8172	331.8
76.03551	316.2
78.43683	333.0
80.40743	311.0
81.0696	765.3
85.10136	458.9
86.7537	394.4
87.19991	327.5
89.05945	1038.5
92.74969	297.8
93.06915	610.0
95.08524	992.0
97.10081	422.0
99.54105	323.0
100.47411	313.5
107.08489	769.4
109.10059	1497.1
111.11636	369.0
116.30332	297.6
119.59718	397.0
121.10057	746.3
121.58591	336.1
123.07982	948.5
123.1162	1548.2
125.09617	330.7
127.12218	421.5
133.10107	739.7
135.11652	672.4
137.09538	531.4
137.13214	443.8
139.07674	342.2
141.10886	351.2
145.10001	577.9
147.11604	781.0
149.13197	1072.9
151.1111	607.9
156.2103	345.2
159.11551	838.7
161.13199	370.6
163.14751	913.4
173.1317	640.4
175.1478	510.9
177.16302	560.2
179.14233	371.5
187.14705	619.5
189.07323	340.7
189.12627	402.8
196.62627	395.6
199.05681	342.2
201.16217	362.1
205.0854	396.3
217.06512	349.6
227.17769	357.9
235.16901	4003.5
235.2029	347.0
277.21805	370.8
287.20065	390.0
287.27057	549.9
291.13486	353.8
294.06473	531.5
301.28662	386.3
311.27051	369.2
319.16916	388.1
329.07639	793.9
329.24609	1251.2
329.28143	1562.2
329.31543	438.2
329.86438	359.5
344.5607	330.9
346.07507	672.0
347.07797	7650.4
347.13132	1083.1
347.16922	3515.3
347.19968	2337.1
347.24393	2979.5
347.29343	4668.1
347.99878	983.4
348.09308	8247.4
349.00262	1570.6
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GM6
PEPMASS=347.314484
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -87.996; buddy atomic difference: -6C, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GM6
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GM6
SCANS=281
ADDUCT=[M+H]+
EXACTMASS=346.307183642578
FORMULA=N/A
SPLASH=splash10-0002-1309000000-69ef1941308bd1e1fd3f
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
50.64389	277.3
54.13165	288.0
55.52758	339.0
55.93756	290.2
56.52798	372.4
57.48375	292.2
58.66644	289.5
63.27085	306.2
65.64294	303.8
66.81522	333.4
68.57194	303.8
69.07019	692.4
71.08591	547.4
80.63732	350.8
81.06998	1051.7
81.4627	322.4
83.08558	1088.7
85.10095	591.1
87.25929	363.9
89.06	940.0
93.06978	345.7
95.08485	1724.7
97.10142	790.7
98.25671	409.4
105.06998	308.3
107.08574	822.6
109.10069	2569.7
111.11649	611.0
116.43826	357.5
119.08556	751.4
121.10091	1276.7
123.0807	1124.0
123.11639	1882.4
123.4846	406.5
125.09602	385.3
125.1321	315.2
127.11092	338.8
127.12627	404.9
129.1776	324.8
131.08437	571.1
132.11189	322.9
133.08546	353.9
133.10112	935.1
135.11673	1213.2
137.09598	907.4
137.13177	1297.1
139.1123	418.4
147.11716	838.3
149.09595	632.0
149.13242	1224.7
150.38112	322.7
151.11179	494.0
151.14847	802.7
153.87915	543.2
154.58788	362.4
160.76373	309.1
161.09579	326.4
161.13223	1012.7
163.14912	789.0
165.12784	693.0
171.86252	322.3
173.09636	542.7
173.13199	784.0
175.05687	380.7
175.11191	571.7
175.14793	431.7
176.79193	353.2
177.12807	562.9
177.16345	702.9
179.10689	626.0
179.14278	654.4
179.99908	600.8
180.81444	367.8
185.13277	431.4
187.14722	371.4
189.16447	900.9
191.17995	598.0
199.14774	523.2
201.01189	410.4
205.1955	778.2
206.48019	494.4
208.42377	372.1
219.13797	381.3
219.17542	593.2
231.17348	346.8
235.11002	527.6
235.13187	545.3
235.16849	381.1
238.46097	381.0
249.18559	480.4
261.96094	386.3
273.22217	666.8
279.99377	830.5
287.19995	715.6
301.25244	746.0
302.7016	357.1
311.23801	664.9
311.27292	767.0
315.23343	1179.9
326.00009	409.9
327.99652	539.2
329.24747	1779.9
329.28461	2177.5
329.32175	419.5
331.99023	774.2
335.99808	402.1
346.07645	2699.6
347.07477	11184.8
347.13126	3231.6
347.16785	3706.7
347.19626	4088.0
347.25546	11962.3
347.29605	6544.0
347.35315	2736.8
348.00238	2370.2
348.09256	26158.3
348.1745	993.8
348.26309	1379.8
349.00409	7224.5
349.09161	703.7
349.99994	749.2
351.99377	1795.6
355.9899	1550.7
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GM7
PEPMASS=347.314575
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -87.9959; sirius atomic difference: -6C, -1O; buddy atomic difference: -6C, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GM7
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GM7
SCANS=282
ADDUCT=[M+H]+
EXACTMASS=346.307275195313
FORMULA=N/A
SPLASH=splash10-0002-3619000000-4b497ddbcfca3affa12d
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
53.84335	225.5
54.48615	228.0
57.06952	1265.8
59.84883	199.5
66.48911	247.9
67.05393	445.7
69.06969	520.4
71.08504	2479.8
71.98959	201.2
73.84952	216.6
79.05371	370.6
81.06942	1844.8
83.08508	833.9
85.06436	280.0
85.10071	2006.7
89.05918	12484.2
89.28684	233.4
93.06945	1051.4
95.04835	260.3
95.08497	2913.6
97.06417	339.8
97.10056	1176.7
99.07932	235.7
105.06921	429.0
107.06953	1421.3
107.08524	1558.1
109.06441	573.6
109.10068	2688.6
110.81489	252.7
111.07952	466.4
111.11614	563.7
115.75946	200.6
119.08488	736.3
121.06435	398.7
121.10054	4484.8
123.0798	716.4
123.11607	1794.7
125.09522	216.8
129.09152	194.9
130.0854	760.4
131.08496	409.2
133.08537	2727.4
133.09972	895.5
135.07994	441.9
135.11629	3911.6
137.09509	481.5
137.13232	876.3
137.70012	222.1
141.29694	236.4
145.10008	497.5
147.07884	271.9
147.11653	913.3
149.09535	515.2
149.13202	2921.8
151.09598	4196.5
151.11174	913.4
151.14775	360.6
153.09026	321.1
153.1273	451.7
154.1665	276.0
157.10054	271.4
158.10947	234.1
159.11549	521.7
159.93198	207.5
161.0957	380.8
161.13217	1038.8
163.11108	513.0
163.14772	1958.1
165.12675	645.0
165.16278	331.7
167.10564	427.8
169.69972	221.6
171.11517	218.4
173.13173	453.7
175.10983	220.5
175.14728	901.8
177.12657	451.1
177.16266	1502.1
179.10616	538.7
179.14197	588.8
187.14708	517.6
189.12677	252.8
189.16277	864.7
191.14221	401.4
191.17926	710.3
191.87184	223.6
193.11992	406.1
193.1581	454.5
195.1377	348.0
199.11063	425.8
199.14796	245.2
203.14235	235.2
203.17882	444.7
205.19424	486.6
206.4825	413.2
207.17305	461.7
209.15288	429.8
217.12256	234.7
217.15887	237.6
219.174	409.3
219.21217	334.3
219.44867	228.8
221.15315	342.8
221.18866	366.1
235.16823	625.6
235.20468	592.4
235.57544	253.9
247.20583	380.5
249.18382	687.5
249.22072	531.7
251.20038	701.8
263.19882	1037.0
263.2356	548.7
265.15759	672.2
265.21826	444.2
273.21878	351.4
273.25677	481.9
274.13651	239.9
277.21786	929.6
280.52261	266.4
287.23566	379.6
289.21643	265.4
291.23224	1286.2
291.26633	414.6
297.18628	246.3
301.25217	257.8
301.2897	703.2
303.99356	393.5
305.24588	394.3
311.27332	710.8
315.19592	597.7
315.2316	1019.6
315.26462	287.3
319.26306	1848.4
319.29929	2497.7
327.99292	271.6
329.24704	824.4
329.2811	2990.8
331.98895	440.2
344.01636	236.8
346.00534	483.2
346.08017	508.5
347.04712	722.7
347.08014	4151.7
347.13568	2239.4
347.16675	553.9
347.19754	1843.9
347.24081	8835.3
347.29269	27122.1
347.99911	699.1
348.09244	15699.5
348.13815	494.6
348.2691	431.3
349.00476	2672.2
349.09406	645.0
351.99274	543.2
355.98914	828.9
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GM8
PEPMASS=347.314469
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -87.996; buddy atomic difference: -6C, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GM8
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GM8
SCANS=283
ADDUCT=[M+H]+
EXACTMASS=346.30716889234003
FORMULA=N/A
SPLASH=splash10-03s0-0079000000-405f0de6e2fb448a914a
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=SCIEX
INSTRUMENT_MODEL=TripleTOF 5600
IONIZATION=ESI
CHROMATOGRAPHY=LC
57.07202	0.0
59.06204	0.0
133.10228	0.0
135.11522	0.0
137.06639	0.0
137.13329	0.0
145.10455	0.0
147.11652	0.1
149.12769	0.0
151.09557	0.0
151.10962	0.0
153.13861	0.0
159.11369	0.0
195.03502	0.0
237.08293	0.2
239.23715	0.1
252.9986	0.1
255.00391	0.0
257.2438	0.0
271.23874	0.1
273.01355	0.3
296.29919	0.0
301.16867	0.0
313.24057	0.1
313.27319	0.3
329.28842	0.0
331.18475	0.1
331.1922	0.0
331.2204	0.2
331.27972	0.0
331.31055	0.0
347.04068	0.0
347.15894	0.0
347.21518	0.1
347.25488	0.0
347.28989	0.1
347.31796	0.1
347.33636	0.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GM9
PEPMASS=347.314408
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -87.9961; buddy atomic difference: -6C, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GM9
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GM9
SCANS=284
ADDUCT=[M+H]+
EXACTMASS=346.307108374052
FORMULA=N/A
SPLASH=splash10-0f72-2429000000-a7105ebcb7b37422cd8f
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=SCIEX
INSTRUMENT_MODEL=TripleTOF 5600
IONIZATION=ESI
CHROMATOGRAPHY=LC
59.06385	0.0
67.05471	0.0
75.02629	0.0
76.02776	0.0
89.06242	0.1
95.08409	0.0
97.07267	0.0
110.97423	0.0
117.07192	0.0
133.08633	0.0
135.08159	0.0
139.00291	0.0
151.09987	0.2
155.10518	0.0
172.14159	0.0
271.22693	0.0
286.22354	0.0
287.22537	0.1
294.17642	0.0
312.18326	0.0
329.26254	0.0
329.28305	0.0
330.16589	0.0
330.17874	0.0
330.22104	0.0
330.25879	0.0
347.17276	0.0
347.22763	0.3
347.26877	0.1
347.2977	0.0
347.31085	0.0
365.2403	0.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GMA
PEPMASS=347.316217
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -87.9943; buddy atomic difference: -6C, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GMA
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GMA
SCANS=285
ADDUCT=[M+H]+
EXACTMASS=346.308916922302
FORMULA=N/A
SPLASH=splash10-0002-1109000000-5b939e0a80686419a50e
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=SCIEX
INSTRUMENT_MODEL=TripleTOF 5600
IONIZATION=ESI
CHROMATOGRAPHY=LC
88.1152	0.1
89.06041	0.1
98.98513	0.1
119.08283	0.0
133.06769	0.0
151.09695	0.3
175.00154	0.0
267.2688	0.0
329.28372	0.1
330.00314	0.1
347.02042	0.0
347.17294	0.1
347.19803	0.1
347.22488	0.4
347.25571	0.1
347.27264	0.3
347.29117	0.2
347.30927	0.0
347.33746	0.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GMB
PEPMASS=347.31485
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -87.9957; sirius atomic difference: -6C, -1O; buddy atomic difference: -6C, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GMB
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GMB
SCANS=286
ADDUCT=[M+H]+
EXACTMASS=346.30754985351604
FORMULA=N/A
SPLASH=splash10-0002-2729000000-ae8fd36f4a76876d583a
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
56.94333	203.6
57.06993	585.6
57.99686	218.2
58.89829	212.1
60.11613	242.5
60.6244	265.0
66.08984	217.4
67.05429	737.1
69.06985	633.3
69.9259	232.2
71.08553	687.9
79.05425	472.4
81.06937	2537.6
83.08488	1073.6
85.10114	817.2
87.52879	214.1
89.05927	1862.4
93.06927	1778.5
95.04917	457.8
95.08485	4059.6
97.06475	656.3
97.10072	1337.2
105.06996	481.6
107.08485	2572.5
109.06478	611.9
109.10053	3407.1
111.08042	543.3
111.11662	716.1
112.55873	239.9
119.08517	1285.2
121.1005	6424.7
123.0807	801.4
123.11646	1787.7
125.09604	627.6
131.08577	652.3
133.08611	442.0
133.1004	1512.4
135.0802	527.7
135.11617	6698.2
137.09549	1107.0
137.13129	1199.6
139.11166	435.4
141.0907	422.7
145.10146	707.2
147.11621	1767.9
149.0963	501.2
149.13171	5472.4
151.0753	507.1
151.09715	522.1
151.11215	779.5
151.14832	504.8
153.09093	261.2
153.12755	696.8
159.11751	621.8
161.09621	464.7
161.13171	1446.3
163.11237	850.8
163.14737	2989.7
165.09146	513.2
165.12628	950.4
165.16345	483.1
167.10751	451.7
171.11745	461.3
173.09454	270.7
173.13239	490.2
174.73898	290.7
175.06604	301.4
175.11195	551.6
175.14746	1352.1
177.12715	578.1
177.1629	1918.3
179.1062	356.2
179.14362	830.7
179.17918	291.9
181.15996	247.8
185.13281	714.0
187.14853	702.7
189.16457	906.9
191.14304	296.3
191.17842	1047.5
193.1217	239.3
193.15955	877.8
193.21054	385.2
199.14842	513.7
201.16493	455.7
203.14279	479.3
203.17976	502.4
205.19536	690.4
207.13843	647.3
207.17529	884.5
209.15369	391.3
217.15906	482.0
217.19579	692.1
219.17563	285.5
219.21153	490.4
221.15471	780.2
221.19067	640.0
231.17659	368.1
231.211	285.9
233.19083	379.8
235.16673	1193.5
235.20642	739.2
245.19093	428.4
247.20445	279.9
249.18439	1287.9
249.22188	561.3
251.20206	548.1
259.20609	455.6
261.22147	282.5
262.27667	268.9
263.19989	1254.5
263.23752	463.8
265.21744	357.4
269.22806	275.4
271.32321	244.1
273.25885	738.2
277.21475	1532.1
287.24002	478.2
291.2305	3933.7
291.26819	579.6
301.29007	749.6
305.24808	681.1
311.27429	741.3
315.16522	260.0
315.23264	839.7
315.27008	475.0
319.26437	7305.7
319.30078	3709.6
329.24847	1151.9
329.28534	4094.2
346.00906	313.8
346.07727	677.5
346.34286	249.6
347.08066	2680.4
347.13412	1141.3
347.16931	554.1
347.19797	1019.0
347.25858	8813.2
347.29639	31621.5
348.00259	766.0
348.09235	8508.0
349.0058	1536.2
349.09573	260.3
351.99692	417.7
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GMC
PEPMASS=347.314819
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -87.9957; sirius atomic difference: -3C, -2H, 1N, -4O; buddy atomic difference: -6C, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GMC
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GMC
SCANS=287
ADDUCT=[M+H]+
EXACTMASS=346.307519335938
FORMULA=N/A
SPLASH=splash10-0002-1209000000-1b80f4fafe01fd03b26b
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
52.35764	333.0
55.62539	369.9
57.07005	502.2
57.7568	310.6
61.58815	335.5
63.63665	330.2
68.60004	336.2
69.17169	297.7
70.38038	368.1
71.08541	741.0
75.7437	368.3
81.06937	1136.0
82.25713	315.4
83.08508	1121.3
83.08945	338.8
85.10074	668.0
88.12628	358.8
89.0592	1519.2
92.89346	354.4
95.08525	1506.2
97.06456	528.8
97.1006	809.4
102.8624	338.4
105.03285	409.3
105.06929	542.9
107.0846	691.3
109.06403	366.5
109.10077	2364.2
110.86429	303.1
111.11644	379.6
119.08518	565.0
120.57847	330.9
121.1003	1049.5
123.07971	900.2
123.11646	2100.3
125.09546	632.8
128.01933	324.9
133.09973	507.6
135.08028	352.9
135.11571	965.1
137.09512	700.0
137.13129	780.4
142.81396	422.1
147.11589	918.0
149.13176	972.6
151.0739	342.0
151.09508	567.4
151.11111	338.4
151.14742	340.1
159.0799	366.1
161.09514	592.2
161.13171	941.4
163.11102	537.2
163.14709	808.4
165.12691	757.9
165.1627	776.7
173.13103	649.7
175.05664	736.5
177.09001	556.3
177.16211	379.9
179.14227	656.8
189.07205	960.5
189.16232	583.1
193.15559	364.4
201.1266	354.3
203.17725	398.5
205.12187	398.3
205.15828	583.9
206.48508	481.9
207.17393	428.3
233.18874	495.6
235.16722	609.2
241.12064	595.4
245.18948	565.6
247.2049	504.8
259.20303	365.4
273.16357	364.4
273.2196	348.9
279.99298	837.2
280.16461	338.6
287.18298	486.1
289.25009	610.7
311.2001	584.5
313.1207	348.1
322.16959	418.2
329.24509	1940.4
329.28177	1903.0
331.98706	1052.2
335.99628	717.7
346.00327	699.1
346.07761	1694.1
347.07498	11993.3
347.13004	4072.7
347.16922	7923.5
347.20224	2811.9
347.24158	10464.1
347.29364	6944.2
347.3201	321.0
347.34467	783.2
348.00223	1742.6
348.09332	24887.6
348.13455	831.7
348.17096	954.0
348.26755	871.6
349.00485	5632.3
349.9978	508.3
351.99173	1416.8
355.98624	977.6
359.9155	350.3
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GMD
PEPMASS=347.314819
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -87.9957; sirius atomic difference: -6C, -1O; buddy atomic difference: -6C, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GMD
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GMD
SCANS=288
ADDUCT=[M+H]+
EXACTMASS=346.307519335938
FORMULA=N/A
SPLASH=splash10-0002-1009000000-0497d1dca842c961814e
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
52.08923	172.8
52.56868	214.7
57.06946	313.4
60.45567	203.6
68.53181	219.2
71.01829	239.2
71.08483	585.8
71.23203	217.5
73.1207	252.4
75.77206	214.3
80.04878	219.9
80.05462	215.3
80.26855	217.0
84.87459	253.7
85.10046	667.9
86.31705	225.7
86.97363	210.1
89.05914	3101.1
92.74361	245.6
98.01535	228.1
107.06927	329.0
121.09972	231.6
133.08467	819.3
149.13148	271.7
151.0956	974.4
183.07497	264.5
187.5401	228.7
189.07205	263.1
189.11404	233.7
244.7702	234.5
269.15204	269.9
287.32956	210.1
303.99368	277.7
325.99573	390.0
327.99344	386.5
329.2811	466.2
331.98642	438.6
346.00266	581.9
346.07614	960.1
347.08115	4624.4
347.13177	2610.7
347.17166	3033.7
347.19937	1474.1
347.23596	16333.5
347.29642	452.5
348.00015	1022.3
348.05933	1514.5
348.09253	15889.6
349.00244	1300.1
350.00113	419.6
351.07822	370.5
351.99222	638.0
355.98813	695.6
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GME
PEPMASS=347.314941
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -87.9956; sirius atomic difference: -7C, 2N, -2O; buddy atomic difference: -6C, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GME
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GME
SCANS=289
ADDUCT=[M+H]+
EXACTMASS=346.30764140625
FORMULA=N/A
SPLASH=splash10-0002-2309000000-c514776c535e599c577c
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
54.82466	319.0
55.92193	322.6
56.09211	272.8
57.07027	596.8
57.77895	298.6
60.04494	307.5
62.1188	285.3
63.21413	306.3
63.33937	342.8
65.25636	319.1
69.01515	308.5
69.06993	567.2
71.0852	1458.3
81.06947	1245.8
83.08515	996.2
85.10081	862.2
89.05931	5100.7
90.28085	323.8
93.06904	356.3
94.96264	374.4
95.08492	1724.8
95.45671	331.2
97.10054	1252.3
98.91875	329.8
99.0794	425.5
99.51132	371.1
103.94958	364.9
105.41915	329.0
107.06931	738.0
107.0853	768.3
109.10099	2183.0
111.11595	645.4
113.09473	533.9
113.28271	347.9
118.05106	336.3
119.08492	618.2
121.101	1535.8
123.07974	1165.7
123.11621	2226.4
125.09545	788.7
127.11143	345.9
131.4064	334.8
131.65686	329.2
133.08525	828.3
133.10036	691.7
135.11662	1506.8
137.0961	422.1
137.13168	1148.3
139.11247	333.5
140.05795	357.3
145.1004	573.3
147.1158	980.9
149.09589	408.2
149.13197	1329.6
151.09665	1504.4
151.11089	725.3
151.14731	823.4
159.11588	735.0
161.13145	1022.7
163.14658	707.0
165.12642	590.9
165.1631	331.0
167.08603	330.5
175.14642	621.3
177.16255	540.9
179.10777	401.7
187.11156	382.1
191.14195	679.1
191.17809	778.3
201.16216	491.1
203.14159	336.1
205.15834	403.9
206.4776	547.5
217.12083	478.5
219.13774	343.7
219.21022	394.7
223.5578	368.3
235.09584	429.8
235.16821	782.1
238.19487	373.3
261.80106	344.8
273.2197	392.5
273.25714	354.9
277.24826	344.7
279.99173	618.6
287.23602	541.0
301.24997	602.7
303.99179	844.8
311.27197	635.1
311.42584	343.4
315.23068	829.8
322.0032	834.7
325.99841	386.1
327.99213	711.5
328.52072	322.7
329.20978	831.6
329.2453	1977.4
329.2818	2123.1
329.31638	438.3
331.98837	698.9
336.00232	365.5
344.06277	344.9
346.0036	652.7
346.07712	1397.7
347.07672	8790.2
347.13004	2671.5
347.16718	2712.9
347.20309	2691.8
347.22855	2165.4
347.25592	6394.7
347.29376	6348.7
347.32361	349.1
347.33157	342.5
348.0014	1491.1
348.09283	21157.7
349.00372	4662.5
349.99911	867.7
351.99103	1731.9
355.98859	1001.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GMF
PEPMASS=347.316441
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -87.9941; sirius atomic difference: -6C, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GMF
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GMF
SCANS=290
ADDUCT=[M+H]+
EXACTMASS=346.309141397096
FORMULA=N/A
SPLASH=splash10-000j-9804000000-c4fb4cc328483f834f9b
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive HF-X
IONIZATION=ESI
CHROMATOGRAPHY=LC
55.05508	18282.6
57.03423	5621.1
57.07063	103404.1
67.05499	23045.6
68.49181	4220.0
69.0706	30508.6
69.78664	4123.5
70.41371	4352.1
70.41608	5421.1
70.44226	5669.3
70.48729	4447.1
71.08624	95551.3
73.06554	8476.6
76.69917	4275.4
79.05502	13270.8
81.07053	62340.0
83.04972	6406.4
83.0862	29489.9
83.79729	4377.1
83.86343	4534.2
85.06544	7391.9
85.10179	60426.4
89.06029	354962.4
90.06374	16338.0
91.05489	11070.3
93.0706	27880.4
95.08605	61409.7
97.06532	21572.6
97.10169	30406.8
97.12677	5189.6
99.04455	7251.1
99.11746	8530.0
101.05995	7661.6
102.42393	4910.6
105.07047	15340.7
107.07089	10778.7
107.08584	42673.2
109.06519	10463.8
109.10163	53889.2
110.105	6556.9
111.04446	10693.6
111.08096	13690.6
111.1173	6109.9
113.06027	6685.0
116.33988	5116.6
119.08575	20819.2
120.08933	6482.5
121.0651	4503.5
121.10148	45387.1
122.10455	6825.8
123.08081	18669.5
123.11723	27545.3
125.09654	11081.7
131.08565	13357.8
132.36499	4884.1
133.08606	59351.8
133.10132	24496.2
135.08072	6898.9
135.11705	46608.3
137.09627	11294.4
137.13283	18541.5
139.07541	6712.2
139.11203	5133.3
145.10136	12332.8
147.08032	5209.2
147.11694	22345.6
149.09648	7552.1
149.13257	33652.8
150.13527	4588.3
151.09666	154013.5
151.11176	9419.0
151.14835	11969.2
152.0999	10971.9
157.10133	7843.2
157.12244	8105.7
159.11714	12840.6
161.13275	16315.2
163.11197	8826.1
163.14845	14973.7
164.15187	4983.1
165.09126	10855.3
165.12764	10923.2
165.16409	5729.5
166.88313	4570.0
169.08632	5683.9
171.11732	6620.9
173.13251	13771.5
175.11212	6447.7
175.14854	11326.7
177.1273	8574.0
177.16405	13663.9
179.10715	4885.8
179.14337	5688.3
189.16408	5345.7
191.17972	7581.0
201.16418	6785.0
203.17998	5495.0
207.11743	5063.1
207.17459	4678.6
213.16452	6500.9
213.18576	8131.5
217.19514	5385.1
275.23737	7191.9
277.21631	5315.9
289.25223	5365.5
291.23291	8022.5
301.25223	5299.6
301.68054	5027.9
308.37167	4491.2
315.25323	8737.8
317.24808	14775.0
319.26349	13902.4
319.29941	6439.2
329.24808	12893.1
329.28412	14437.8
331.26312	10521.6
342.14856	4786.8
345.27866	15783.8
346.13617	6570.4
346.28021	29587.2
346.30914	10817.5
347.1459	6473.6
347.18307	8148.6
347.20197	6332.0
347.22012	11393.3
347.23883	9795.5
347.25793	57994.3
347.29404	141541.8
348.18332	8066.4
348.26108	16241.2
348.29865	30867.4
348.32397	6860.5
349.16165	11005.5
349.21695	7126.4
349.23566	9130.2
349.27246	47161.2
349.30939	12143.7
349.3472	5721.8
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GMG
PEPMASS=347.315002
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -87.9955; sirius atomic difference: -6C, -1O; buddy atomic difference: -6C, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GMG
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GMG
SCANS=291
ADDUCT=[M+H]+
EXACTMASS=346.30770244140604
FORMULA=N/A
SPLASH=splash10-0002-0109000000-ad1053c31bc4d8bcfdd6
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
52.74902	313.2
57.1936	317.8
60.45697	313.9
62.87641	301.7
64.09579	362.3
67.73523	345.9
77.35669	360.2
80.37753	325.4
81.06933	420.8
89.05875	1624.9
93.40791	319.3
95.08479	579.5
107.44915	373.1
109.10078	1035.8
113.50091	367.8
118.5117	352.8
118.63856	381.3
121.10023	565.4
123.11599	846.2
125.09516	348.2
133.10063	532.7
135.11615	655.2
137.09561	706.7
138.7953	313.4
146.78984	327.5
149.0961	650.1
149.13152	591.0
149.58916	387.0
151.0954	537.8
151.11089	580.8
152.0182	376.7
159.11552	399.4
161.09575	572.2
161.18802	374.3
168.00009	365.3
173.13098	386.9
177.16289	412.4
179.76813	362.3
188.17418	345.8
201.53635	344.7
207.11781	357.5
219.39755	347.4
223.14693	402.7
238.6337	377.1
241.08742	406.0
261.16339	407.8
287.99753	549.1
288.74261	419.4
302.37924	383.1
303.99362	730.2
311.19858	390.8
315.22961	525.5
329.28091	509.5
331.98758	769.4
343.0509	361.5
346.00134	705.5
346.07599	1611.8
347.05746	16448.7
347.13455	7189.4
347.16864	4418.7
347.19922	1983.3
347.22879	6704.7
347.25977	957.0
347.29321	1184.2
347.99463	988.2
348.05728	20780.8
348.09628	15169.1
348.14282	707.0
349.00443	5147.8
349.06555	1605.1
349.99677	733.2
351.99091	741.4
355.98874	632.9
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GMH
PEPMASS=347.315155
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -87.9953; sirius atomic difference: -6C, -1O; buddy atomic difference: -6C, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GMH
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GMH
SCANS=292
ADDUCT=[M+H]+
EXACTMASS=346.307855029297
FORMULA=N/A
SPLASH=splash10-001a-9201000000-d0c5d5d4e998590caa82
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
51.5622	591.5
57.07073	7266.0
64.9782	891.5
69.07046	876.7
70.72767	727.1
71.08618	7373.5
71.64489	619.2
80.94848	13332.8
83.08598	877.7
83.22876	831.8
85.10166	3914.1
86.15083	765.3
89.06026	16802.1
90.97706	4578.8
93.03693	1749.5
94.78603	707.3
95.08639	1134.2
101.97427	729.4
107.07059	1598.9
115.77859	676.6
123.08029	748.5
133.08589	3145.0
151.09622	6875.9
156.74782	829.6
220.93489	1384.8
269.12808	882.3
278.89252	895.3
282.478	877.8
305.2334	1200.8
329.28308	794.1
347.24011	9556.9
347.28769	2224.1
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GMI
PEPMASS=347.315186
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -87.9953; sirius atomic difference: -6C, -1O; buddy atomic difference: -6C, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GMI
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GMI
SCANS=293
ADDUCT=[M+H]+
EXACTMASS=346.307885546875
FORMULA=N/A
SPLASH=splash10-0002-0109000000-e611c38fc8b215494a7c
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
52.27254	272.2
55.15701	340.7
57.76845	298.2
58.23668	322.5
60.95064	293.8
63.14914	323.8
70.51552	364.9
77.59447	372.6
77.68768	313.0
79.73822	365.4
82.16463	317.1
82.5253	322.0
83.08512	667.8
84.85669	399.4
89.05917	864.2
89.50607	351.6
95.08474	1273.9
105.06915	548.4
107.08459	920.1
109.10079	1351.4
109.30956	333.8
111.11626	393.2
119.08448	659.1
120.67387	359.9
121.10041	779.8
123.1162	1440.1
125.09554	391.4
133.10037	636.8
135.11603	1285.9
137.13097	823.2
145.10083	620.3
147.11586	737.6
148.37436	425.7
149.13174	1205.9
151.07495	363.7
151.14685	400.2
159.11559	631.6
161.07385	369.8
161.13161	426.3
163.10976	338.9
163.14702	1138.7
171.1162	375.9
173.13179	555.7
175.05647	540.0
177.16304	740.6
177.29929	381.1
179.99794	524.6
191.17825	604.5
193.12094	621.9
201.16309	491.4
207.31795	350.1
217.15829	401.4
221.15259	647.5
231.13625	376.3
241.19447	355.8
245.22321	355.4
251.14256	402.3
273.25702	714.1
279.9906	765.5
287.23447	875.2
291.2305	484.9
303.99155	788.0
305.18985	383.3
305.24881	494.9
311.27145	558.4
315.22958	1897.5
315.26694	795.3
319.20508	678.4
322.00241	675.9
325.99673	555.4
326.48822	345.2
329.18686	395.6
329.27832	1415.3
331.98883	1436.9
335.99753	804.7
346.0018	1356.0
346.04352	1035.6
346.07974	3328.1
347.05936	27013.3
347.13364	11805.6
347.16745	4430.4
347.19812	9475.8
347.23441	16890.1
347.28879	5013.5
347.99542	3005.4
348.05423	26336.1
348.09039	28285.7
348.13898	2606.7
348.23047	1072.7
348.26614	1932.0
348.85501	334.2
349.0036	8011.1
349.07486	1386.4
349.9971	726.8
351.04688	603.5
351.99304	1529.1
355.98883	1096.5
359.03235	502.3
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GMJ
PEPMASS=347.315125
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -87.9954; sirius atomic difference: -6C, -1O; buddy atomic difference: -6C, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GMJ
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GMJ
SCANS=294
ADDUCT=[M+H]+
EXACTMASS=346.307824511719
FORMULA=N/A
SPLASH=splash10-0002-1319000000-52f7c664e8d77556d684
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
51.80044	326.4
57.07048	597.5
59.49358	294.6
63.81302	325.5
66.91985	391.9
69.07028	754.0
71.08589	1378.9
75.03175	314.8
81.06953	1420.0
83.08557	1225.1
83.35588	329.6
85.10086	1484.6
86.34178	318.1
89.05946	4609.7
90.8335	309.6
93.06995	807.4
95.08528	2157.1
97.1011	856.7
105.06987	620.7
107.07048	693.0
107.0853	1020.8
108.8684	349.1
109.10101	3214.8
111.08001	581.0
111.11654	617.2
116.47342	356.8
119.08566	703.3
121.10118	1479.3
123.08021	1258.7
123.11677	2970.5
125.05896	317.7
125.09627	425.0
125.13258	388.6
131.30638	397.5
133.08556	1063.6
133.10066	1188.7
135.08063	576.2
135.11649	1261.6
137.0956	822.6
137.13219	1208.4
139.11192	789.4
145.10172	438.7
147.0797	575.6
147.11691	1025.7
149.09544	415.1
149.132	1869.4
151.0961	2036.8
151.11179	503.5
151.14746	1038.8
153.12683	741.5
154.75792	336.2
157.10104	364.5
159.11691	531.5
161.04268	429.9
161.09543	601.0
161.13226	969.3
163.11182	426.5
163.14821	1220.2
163.62508	340.4
165.12701	997.8
165.16461	422.8
167.14296	337.1
171.11649	635.8
173.13271	828.8
175.05719	785.4
175.14774	389.1
177.12793	775.1
177.16359	997.1
179.10674	387.3
180.56064	316.0
185.13161	547.6
189.07323	815.6
189.16321	679.4
191.17894	849.8
201.16232	421.9
203.08745	581.6
205.19516	372.2
206.48073	567.4
219.17322	420.9
222.20287	420.1
223.1134	394.7
229.19583	394.8
231.1201	639.6
231.17607	549.3
233.22586	566.7
235.16878	1502.6
245.13467	405.6
255.21353	368.4
271.24341	401.3
273.22403	525.3
279.22882	371.7
279.99448	552.5
287.20126	1009.6
287.23404	533.0
289.21475	520.8
289.25003	842.8
290.1051	511.5
296.4646	392.8
297.58304	337.6
301.25375	618.8
303.99432	667.4
311.27216	782.5
315.23117	1075.4
325.99911	555.1
327.9924	361.2
329.21472	476.6
329.24716	1404.5
329.28296	2943.6
329.31793	601.4
331.98935	1001.2
346.00406	904.5
346.0787	1452.1
346.31192	352.6
346.34601	2163.2
347.07614	12231.4
347.13074	3809.6
347.16989	8240.5
347.20377	2257.0
347.24594	12310.7
347.29495	8347.3
347.34869	2877.9
348.00156	2237.4
348.09329	26137.0
348.17303	901.4
348.23169	587.1
348.27023	1088.1
349.00574	7548.6
349.09027	1157.1
349.99911	665.6
351.08188	798.8
351.99417	1054.1
355.98663	1450.8
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GMK
PEPMASS=347.315175
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -87.9953; sirius atomic difference: -6C, -1O; buddy atomic difference: -6C, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GMK
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GMK
SCANS=295
ADDUCT=[M+H]+
EXACTMASS=346.307875348773
FORMULA=N/A
SPLASH=splash10-00kr-9522000000-82820b5419125dd2b88c
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
51.77527	2088.1
57.07058	25254.5
69.07056	5306.9
71.08617	26209.2
79.05486	2225.1
81.07057	5160.4
83.08604	5815.3
85.10174	18539.6
89.0602	94242.4
93.07024	4573.9
93.13219	2079.8
95.08603	7418.9
97.10174	3490.2
97.63126	2853.4
107.07066	10139.4
107.08592	4199.4
109.1016	5734.7
111.117	4069.2
116.73816	2603.0
121.10135	5961.9
123.11721	4467.7
128.96832	2395.9
130.08626	14171.6
133.08597	20894.6
135.11714	5182.3
149.13269	2996.1
151.09641	50006.7
167.99353	2570.1
215.27271	61962.2
222.93507	2216.0
301.68243	4729.1
329.28455	5225.9
336.49081	2460.3
347.20142	3964.5
347.23743	6975.3
347.25693	10246.8
347.27451	2610.8
347.29547	20449.6
347.31519	4357.5
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GML
PEPMASS=347.315343
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -87.9952; sirius atomic difference: -6C, -1O; buddy atomic difference: -6C, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GML
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GML
SCANS=296
ADDUCT=[M+H]+
EXACTMASS=346.308043337451
FORMULA=N/A
SPLASH=splash10-000i-9701000000-7b816ee892814ec984c3
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
76.58222	1415.8
81.07047	6610.5
82.31651	1492.5
83.08612	4541.6
85.06556	2599.3
85.10178	14681.2
89.06024	101492.1
90.84747	1558.0
91.05494	2668.5
93.07028	4927.2
95.04965	2947.9
95.08598	10140.9
97.10165	3460.9
105.07044	4411.9
107.07076	4810.5
107.08599	5980.7
109.06548	2292.5
109.10171	5694.8
110.11538	1424.1
111.08105	1731.7
111.11706	2033.8
119.0856	2815.2
121.10172	4641.5
123.08111	3022.3
123.11729	4936.4
123.25071	1442.3
133.08594	19555.4
133.1015	4315.0
135.11707	4393.2
137.09621	2252.9
142.05154	1551.6
145.10089	1769.5
147.11673	1832.4
149.13298	3005.4
151.09648	33126.1
157.1008	1928.8
159.11774	2448.0
161.09682	2227.7
161.13289	1625.7
171.11682	2980.7
173.13156	1711.1
175.11099	1817.3
177.12827	1794.1
185.13467	1526.3
189.12752	2326.1
201.53645	1663.8
203.17836	1731.8
227.10695	1732.4
235.16983	3690.9
273.15738	1456.8
329.24805	1988.9
329.28354	2971.5
329.31924	2227.5
347.1846	2518.5
347.2381	8375.5
347.29163	8964.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GMM
PEPMASS=347.315277
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -87.9952; sirius atomic difference: -6C, -1O; buddy atomic difference: -6C, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GMM
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GMM
SCANS=297
ADDUCT=[M+H]+
EXACTMASS=346.307977099609
FORMULA=N/A
SPLASH=splash10-0002-1109000000-1ee15d091ac7edcbaf68
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
54.14495	276.0
54.40876	359.8
63.65941	395.9
65.30236	296.6
69.06992	337.2
71.08552	715.3
78.38462	338.3
83.08564	327.2
85.10104	603.0
89.05904	2497.3
95.0854	709.3
97.10094	427.8
105.2877	339.9
105.75679	425.2
107.08485	431.8
109.10091	975.0
111.5209	363.4
123.1166	396.4
133.08612	803.0
135.11627	390.1
151.09656	1130.9
151.1109	535.0
151.70889	363.1
159.29797	383.6
165.12752	430.1
197.44728	352.8
199.20837	344.2
206.48056	618.8
209.11584	374.1
209.13278	437.7
221.15482	385.6
225.54994	379.6
315.2294	362.8
329.28436	1047.3
331.98706	628.6
335.99704	566.0
346.07678	914.1
347.05685	4231.5
347.07895	4775.1
347.13422	3249.5
347.17313	2991.7
347.19989	1845.9
347.23584	1230.7
347.25739	4323.3
347.2966	869.3
347.99826	684.6
348.05362	4468.8
348.0954	12350.1
349.00323	2589.2
350.00073	363.5
351.9928	686.3
355.98923	601.1
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GMN
PEPMASS=347.315242
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -87.9953; sirius atomic difference: -6C, -1O; buddy atomic difference: -6C, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GMN
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GMN
SCANS=298
ADDUCT=[M+H]+
EXACTMASS=346.307942385104
FORMULA=N/A
SPLASH=splash10-0abj-9312000000-712949d8dfea7167adda
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
50.74228	2101.6
53.19779	2150.1
53.87605	2142.3
57.07062	60698.3
57.54539	2293.0
59.0499	20702.6
67.05488	3418.2
69.07056	8562.6
70.43927	2453.8
71.08619	51997.5
78.6295	2367.6
79.05477	2386.9
81.07053	11296.0
83.08606	5508.7
85.10171	39941.3
87.08096	3523.1
89.06023	29524.3
93.0702	4750.9
93.42386	2062.5
95.08579	5245.6
97.1016	3568.9
99.1172	4081.2
103.07568	10195.7
104.92097	2648.1
105.07027	2766.4
107.08586	6469.1
107.17113	2660.5
109.10143	6484.2
111.11715	4134.4
113.13281	3087.0
114.30386	2376.7
120.42918	2185.4
121.10135	6771.2
123.0808	2480.9
123.1172	5309.5
129.15686	2410.2
130.0863	4498.8
133.08592	5591.7
133.10097	4618.1
135.1167	7450.6
138.18983	2214.8
149.13261	4181.4
151.09673	15178.7
220.95399	2744.6
220.96964	10784.8
220.98668	5179.5
220.99854	8606.0
221.0092	7263.1
271.2626	3092.6
301.27112	3846.3
319.26349	3132.9
329.26611	3872.6
329.28491	3769.4
347.20068	5131.7
347.2204	2937.2
347.25635	10903.6
347.27429	29643.5
347.29657	21243.4
347.31519	5381.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GMO
PEPMASS=347.315216
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -87.9953; sirius atomic difference: -6C, -1O; buddy atomic difference: -6C, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GMO
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GMO
SCANS=299
ADDUCT=[M+H]+
EXACTMASS=346.307916064453
FORMULA=N/A
SPLASH=splash10-0002-1009000000-3460ea98a542932bbb1d
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
52.40381	181.7
53.06771	202.7
53.3871	216.8
55.17793	211.2
57.06995	362.7
60.24405	225.1
61.15355	238.9
66.89026	233.9
68.55318	198.4
69.92011	206.7
70.86012	193.2
71.08521	475.8
71.49967	198.7
73.22761	191.1
76.00509	189.3
79.3689	200.5
80.09115	210.8
80.16395	224.0
82.68665	219.1
85.10064	641.6
89.05919	1651.1
95.08499	449.7
98.60066	198.8
99.07981	214.8
102.8859	214.1
117.87535	220.9
121.10066	565.4
121.78955	224.6
122.3148	213.7
123.11668	253.6
126.70023	252.6
128.48203	231.9
133.0854	355.3
134.35632	257.3
135.11617	441.9
151.09554	803.5
163.07536	238.9
176.34247	238.4
177.16336	217.9
201.12645	243.3
203.99788	258.4
207.13879	253.1
209.13443	219.2
214.99106	214.8
237.17384	219.9
245.13501	217.4
279.99399	360.5
287.23752	231.8
314.16092	226.9
315.23141	508.8
329.24707	426.9
329.28577	682.1
331.99036	485.8
335.99988	509.2
346.00662	522.9
346.07919	1034.1
347.07788	5832.4
347.14169	1756.6
347.17462	3224.5
347.2005	1292.9
347.23529	14395.0
347.28745	1965.1
348.00156	1144.1
348.09253	15074.2
349.00305	1260.8
351.08096	326.3
351.99176	871.7
355.98953	708.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GMP
PEPMASS=347.315277
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -87.9952; sirius atomic difference: -6C, -1O; buddy atomic difference: -6C, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GMP
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GMP
SCANS=300
ADDUCT=[M+H]+
EXACTMASS=346.307977099609
FORMULA=N/A
SPLASH=splash10-0002-0009000000-3b186c38d8d270fa1c07
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
56.65977	220.5
57.07007	424.5
59.49946	226.4
60.68171	216.7
61.60171	203.9
67.17105	192.7
71.08538	389.3
81.66572	216.5
89.05896	1226.7
90.34213	222.1
91.76073	272.4
95.08493	443.7
97.10098	282.5
98.58244	222.5
109.10051	443.2
114.8796	203.2
123.0799	492.6
129.62128	203.1
130.08572	219.5
133.08554	265.5
133.10022	234.5
135.11601	471.4
149.13203	254.9
151.09601	657.6
163.63252	208.5
167.94275	218.9
188.72728	219.7
195.53728	230.3
198.45042	222.6
206.48541	257.2
209.15506	211.5
230.82617	242.3
242.6459	237.7
279.99307	399.7
291.07721	374.8
297.2569	223.7
319.26297	269.2
322.00406	247.9
329.28302	424.3
335.99908	228.7
346.07706	658.3
347.07968	6065.7
347.1402	1417.2
347.17325	2575.1
347.20047	535.0
347.23682	13761.9
347.28986	1370.1
347.99933	953.6
348.09274	12938.9
349.00021	1046.1
350.00119	373.6
351.99417	671.7
355.9877	502.9
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GMQ
PEPMASS=347.315726
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -87.9948; sirius atomic difference: -6C, -1O; buddy atomic difference: -6C, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GMQ
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GMQ
SCANS=301
ADDUCT=[M+H]+
EXACTMASS=346.308425579351
FORMULA=N/A
SPLASH=splash10-0002-3619000000-77ddd499db647121aec4
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive HF
IONIZATION=ESI
CHROMATOGRAPHY=LC
53.50478	617.0
55.05502	1005.6
57.07067	1344.1
57.66431	647.7
67.05502	3546.1
69.07053	1515.9
79.05486	2195.8
81.07059	8042.6
83.08611	2686.7
89.54842	575.9
93.07047	4671.6
95.08615	8634.2
97.10172	2115.8
105.07037	1149.7
107.08605	5655.4
108.92433	522.9
109.10161	6544.1
119.08573	1364.0
121.10159	11241.2
123.08117	845.5
123.11713	2757.4
133.10126	2899.3
135.08086	899.0
135.11697	9191.0
137.09666	812.7
137.13248	972.3
144.86778	536.8
145.10124	1058.4
147.11679	2317.9
149.09662	643.3
149.13281	4800.9
155.33762	688.4
161.13261	1107.2
163.14827	2383.1
165.12762	962.6
165.16318	611.8
167.73996	624.2
171.11716	715.8
175.1485	1353.6
177.16425	1738.2
191.1794	1557.1
224.05519	1026.7
235.0518	5026.0
251.39159	699.6
263.20081	873.9
270.89447	641.0
277.21738	875.6
290.40863	707.4
291.11435	2518.2
291.23242	1126.2
303.34427	1212.6
311.27234	785.5
315.23322	658.2
319.26385	2519.2
319.29889	753.0
329.24835	804.8
329.28394	3958.0
347.08374	1447.6
347.10889	941.8
347.14511	1397.3
347.164	1199.7
347.18347	1376.8
347.20395	3811.6
347.23764	3848.0
347.25937	10360.7
347.29468	61129.2
347.33176	920.1
347.3493	897.4
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GMR
PEPMASS=347.31546
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -87.995; sirius atomic difference: -6C, -1O; buddy atomic difference: -6C, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GMR
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GMR
SCANS=302
ADDUCT=[M+H]+
EXACTMASS=346.308160205078
FORMULA=N/A
SPLASH=splash10-0002-1109000000-541a6f4937f9a4e4e1ab
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
51.6081	291.9
51.9292	310.9
54.12073	305.4
54.84612	288.0
57.06977	537.1
58.61342	274.0
59.60357	323.1
61.81851	313.4
62.36575	331.8
71.08514	588.7
75.21774	347.5
81.0696	402.9
83.22402	298.4
84.12563	375.0
85.10056	608.8
89.0591	3225.5
109.10058	701.7
110.04427	377.2
111.76526	338.8
121.80463	403.6
123.11613	618.6
133.08578	433.2
133.1006	580.1
137.13031	361.3
143.76668	356.5
145.10074	351.9
148.59576	381.7
151.09572	1063.5
151.11113	413.2
152.02316	390.5
161.13205	578.1
163.14752	389.5
176.23308	357.0
184.68747	360.1
184.70497	331.7
203.9985	494.6
206.18555	365.1
206.48514	588.2
232.35406	316.0
259.17023	341.8
261.32419	325.4
265.43301	325.5
273.18445	504.0
279.99261	546.8
287.16116	397.9
315.19821	352.7
315.23016	1034.6
329.28195	537.2
331.98859	836.7
335.99496	640.8
346.00378	611.1
346.07742	1546.6
347.08185	7337.7
347.13217	3481.5
347.16513	8711.2
347.19781	2021.3
347.23456	1595.2
347.25714	1470.5
347.29269	2099.2
348.00134	1736.1
348.0571	3188.9
348.09244	21714.9
349.00485	4589.7
351.07855	361.9
351.99173	1320.7
355.98636	1212.3
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GMS
PEPMASS=347.315582
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -87.9949; sirius atomic difference: -6C, -1O; buddy atomic difference: -6C, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GMS
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GMS
SCANS=303
ADDUCT=[M+H]+
EXACTMASS=346.30828227539104
FORMULA=N/A
SPLASH=splash10-000b-8916000000-b785720735926640e655
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Orbitrap Fusion
IONIZATION=ESI
CHROMATOGRAPHY=LC
60.07898	1377.5
67.05409	4175.3
69.06974	2853.1
70.81392	1395.9
71.08529	4592.9
72.11672	1326.5
75.36534	1537.4
77.78281	1303.6
79.0541	3491.9
81.06961	5527.4
83.04894	1719.9
83.0853	2792.6
85.10099	1771.4
89.05952	12642.8
89.9125	1332.4
93.06966	5351.1
95.0853	7472.0
95.08829	1467.3
107.08533	5118.3
108.84909	1404.6
109.06453	1641.8
109.10102	6528.9
115.02186	1218.4
119.08525	1364.0
121.1009	10112.8
123.08059	1624.1
123.11644	3878.6
127.06722	1360.5
133.10097	3701.8
135.11667	6910.4
145.10124	2081.6
147.08034	1973.0
147.11662	2638.5
149.09592	2386.7
149.13249	3752.2
151.09641	2864.8
153.44987	1404.9
161.13269	2270.4
163.14839	1915.2
177.05312	1329.0
183.07973	1424.5
227.10561	2310.1
239.85567	1586.2
245.11575	1555.8
287.12659	2058.1
287.34323	1527.1
319.29971	2592.1
329.13785	1746.0
329.17401	1964.8
329.28345	2532.9
347.1124	1896.5
347.14795	4643.3
347.2023	2844.0
347.23758	2046.1
347.25766	3059.2
347.29446	22423.2
348.18265	2100.8
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GMT
PEPMASS=347.315611
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -87.9949; buddy atomic difference: -6C, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GMT
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GMT
SCANS=304
ADDUCT=[M+H]+
EXACTMASS=346.308311345231
FORMULA=N/A
SPLASH=splash10-0udj-5789000000-941601c1f4b56311ec0b
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Orbitrap Exploris 480
IONIZATION=ESI
CHROMATOGRAPHY=LC
50.59028	734.7
53.57256	582.1
57.06975	1023.8
57.48969	616.0
60.13465	669.6
67.05434	696.1
71.08553	767.0
72.97041	776.2
75.06966	598.3
77.04526	610.8
78.34238	655.4
81.07017	725.3
83.08546	965.6
84.8494	584.9
89.05977	4770.0
93.06953	782.5
95.08534	1418.8
104.87281	683.5
107.08527	794.7
108.98711	633.2
109.10124	2465.7
113.66117	648.5
119.29514	739.3
120.08102	1371.7
121.10153	1296.1
121.14874	773.5
123.08029	2188.3
123.11718	1771.2
126.18571	657.2
135.11716	721.9
137.09653	806.1
147.11671	1153.2
148.15567	714.5
151.09601	3145.3
151.14743	743.9
152.53429	828.8
152.54221	821.4
152.57726	599.7
202.0779	22136.8
203.08179	2848.3
291.07837	2139.2
329.28326	858.9
347.14597	2815.4
347.18478	6545.0
347.22098	3123.9
347.259	6838.9
347.29309	7436.6
347.31683	740.6
347.3324	823.4
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GMU
PEPMASS=347.315637
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -87.9949; sirius atomic difference: -6C, -1O; buddy atomic difference: -6C, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GMU
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GMU
SCANS=305
ADDUCT=[M+H]+
EXACTMASS=346.308337239809
FORMULA=N/A
SPLASH=splash10-0002-2419000000-56cadd28214c255b5f55
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive HF
IONIZATION=ESI
CHROMATOGRAPHY=LC
50.06472	525.2
51.91231	582.4
55.00362	563.1
57.07083	823.7
58.05426	485.9
66.86805	612.6
67.05513	2670.8
69.07053	2464.8
69.66163	561.4
71.08639	1308.7
79.05491	1138.4
81.07045	5084.0
83.08626	2440.8
85.06548	1126.6
85.10171	1016.6
91.0551	745.6
93.07056	3606.3
93.4585	643.7
95.04997	1261.1
95.08618	6085.3
97.10176	1909.4
99.0808	1317.8
104.6646	670.6
105.07045	2032.4
107.08604	3976.0
109.06551	680.0
109.09792	653.4
109.10143	3771.0
109.9334	613.6
119.08595	791.7
121.1013	6883.7
123.08058	1008.1
123.11724	2247.5
125.0966	630.8
130.14771	584.1
131.08609	1152.6
131.1925	541.7
133.0652	610.1
133.10146	2541.5
135.08104	1021.3
135.11694	5225.4
136.55095	576.0
137.0965	773.3
137.13269	976.4
143.08615	725.8
147.11746	2314.1
149.09618	1446.0
149.13242	4382.0
149.73148	694.6
151.07613	925.5
159.1169	1761.5
161.09615	720.5
161.13237	2155.1
163.14795	2919.1
165.12724	993.6
171.11751	1013.1
173.13229	1086.2
175.14793	1012.3
175.55679	604.8
177.16354	1804.0
179.1073	979.1
189.16389	765.1
191.14294	786.0
191.17982	908.1
193.12305	1132.8
198.62617	560.1
198.77351	575.7
199.14864	644.7
203.14238	881.5
203.17969	1039.2
205.19545	757.9
219.1468	1358.4
221.15453	735.6
235.0522	3088.5
235.16992	1686.5
237.18456	898.4
249.18501	1594.1
251.20105	808.3
263.20068	2108.5
277.21735	1612.0
287.12866	787.6
287.23578	1289.2
291.11615	1703.9
291.2334	4222.8
291.26819	845.6
301.25247	1131.6
301.27158	9941.3
303.34317	2974.7
305.24661	929.7
311.25717	1230.5
315.19727	595.2
315.23331	1159.1
319.26431	9382.6
319.29822	803.0
329.24609	2149.7
329.26755	13363.4
329.28461	1512.6
329.30383	1268.6
339.48163	640.5
347.12982	1942.6
347.14719	1437.5
347.16455	830.9
347.18192	1374.6
347.20276	2135.8
347.22012	4536.6
347.25833	23987.9
347.2757	11257.2
347.29654	23216.8
347.3139	4296.8
347.34171	2618.1
352.27252	645.4
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GMV
PEPMASS=347.315631
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -87.9949; sirius atomic difference: -6C, -1O; buddy atomic difference: -6C, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GMV
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GMV
SCANS=306
ADDUCT=[M+H]+
EXACTMASS=346.30833138458104
FORMULA=N/A
SPLASH=splash10-0002-2429000000-658c8b53072d99ecb1ea
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive HF
IONIZATION=ESI
CHROMATOGRAPHY=LC
51.35958	812.3
54.8125	929.7
57.07059	1426.8
58.45188	977.1
65.13964	889.8
67.05482	2075.6
69.07051	1250.4
72.02474	960.5
72.51582	990.1
81.07071	5005.9
83.08624	2543.9
85.06546	1011.0
91.05462	1328.8
93.07023	3243.0
95.08582	5783.2
97.10175	1518.0
101.11385	925.1
105.07043	1684.1
107.0855	3955.0
109.10169	6274.0
111.0808	1066.8
119.08593	1151.0
121.10144	7507.1
123.11723	1950.1
133.06517	888.4
133.10144	3276.0
134.40848	1146.9
135.11729	6483.6
137.13268	1263.9
145.10095	1149.5
147.11743	1548.8
149.13231	4128.5
153.09167	894.3
161.13234	1272.0
163.14832	2923.6
166.91862	1070.8
169.85559	1057.2
173.13226	1128.7
175.14792	1083.8
175.85307	1070.9
177.16351	1258.4
191.17979	1384.7
217.3542	7704.9
235.05183	3961.2
235.16989	1184.3
249.18497	3072.6
251.201	1147.5
263.20062	2994.8
277.21732	1937.6
291.11343	2936.1
291.23077	2429.4
301.27206	3605.7
303.33817	8483.0
315.23328	1292.1
319.2655	5551.0
319.29819	1450.1
329.24606	2489.6
329.26529	2095.9
329.28455	2447.6
347.08466	1726.8
347.12631	1752.2
347.14713	1752.6
347.18185	2384.0
347.19922	3664.7
347.22006	1374.9
347.23743	3780.2
347.25812	30256.3
347.29303	38824.1
347.31384	3413.7
347.33469	1330.5
347.34512	1419.2
351.64508	1122.8
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GMW
PEPMASS=347.315643
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -87.9949; sirius atomic difference: -6C, -1O; buddy atomic difference: -6C, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GMW
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GMW
SCANS=307
ADDUCT=[M+H]+
EXACTMASS=346.308343310547
FORMULA=N/A
SPLASH=splash10-0002-1009000000-2ebcb0a2142342c2c245
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
50.74762	310.7
54.72291	359.2
57.05505	344.6
59.19529	324.7
60.91683	300.4
61.0854	384.1
62.28241	285.8
68.12869	346.0
71.08566	395.5
71.84605	275.0
73.14706	312.6
79.15757	289.8
81.57917	340.8
85.10043	368.5
89.05908	2104.7
93.73994	322.6
104.18057	337.2
119.31023	388.2
121.80464	376.6
123.11602	372.6
133.08469	501.7
134.02354	324.6
135.90831	358.1
145.00232	311.9
147.29951	348.9
151.09547	597.3
156.0052	368.3
202.58173	340.5
211.80318	349.7
230.64413	388.5
245.34093	383.6
261.53381	347.3
268.74017	332.6
276.43811	360.5
277.21777	371.5
279.67532	412.1
284.80875	339.8
303.99277	597.3
329.17441	373.4
329.2814	393.6
346.07449	751.6
347.05759	6582.2
347.13489	4769.3
347.17133	2771.9
347.19882	685.7
347.23398	3575.2
347.29245	1028.6
347.99414	869.4
348.05518	8029.9
348.09512	13177.2
349.00272	2822.1
349.99744	373.5
350.59796	364.8
351.99216	853.7
355.98511	730.7
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GMX
PEPMASS=347.315627
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -87.9949; sirius atomic difference: -6C, -1O; buddy atomic difference: -6C, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GMX
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GMX
SCANS=308
ADDUCT=[M+H]+
EXACTMASS=346.308327323176
FORMULA=N/A
SPLASH=splash10-05g1-5911000000-3e22586a585c02423157
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Orbitrap Exploris 120
IONIZATION=ESI
CHROMATOGRAPHY=LC
55.05426	3074.1
55.56559	361.6
57.03354	2462.1
57.0699	15013.8
59.04916	8214.5
63.07145	344.7
65.36131	387.5
67.05421	3395.3
69.03349	1734.5
69.06986	9974.1
69.07098	611.4
71.04919	2111.3
71.08552	12394.3
73.06482	1883.0
75.04413	939.9
79.05424	1669.9
81.06988	7361.7
83.04913	2056.8
83.08551	9015.4
85.02842	3215.5
85.06477	4018.9
85.10117	9690.3
87.04411	848.9
89.05714	582.9
89.05823	616.7
89.05968	38834.1
89.24535	347.7
89.60148	343.5
91.05422	599.5
93.06984	3688.0
95.0491	2092.3
95.08549	14504.4
96.08889	646.0
96.11246	365.9
96.99172	358.8
97.06475	15848.1
97.10112	2912.0
97.26726	342.9
98.06811	1289.0
99.04401	9480.1
99.08037	4546.5
99.11669	599.8
100.04739	886.0
101.05964	11572.2
102.06303	849.2
103.03898	1470.8
105.06986	714.7
107.07024	1964.1
107.08548	6283.1
109.06474	10399.4
109.0992	262.3
109.10114	18986.4
110.06813	884.9
110.10452	1207.8
111.04401	6500.7
111.08038	6246.3
111.11677	1887.9
112.04749	374.8
112.08373	1085.1
112.31364	360.9
113.05963	14598.9
113.09611	1611.3
114.06303	1845.4
115.07528	6680.0
116.04621	363.6
119.08551	4055.8
121.06483	1215.7
121.10112	10464.1
122.10461	550.7
123.04173	818.7
123.07748	800.3
123.08039	21355.4
123.11677	13551.1
124.08382	1498.2
124.12026	730.1
125.05968	4071.8
125.09604	5593.7
126.0629	354.2
126.09955	596.3
127.03912	603.4
127.0753	4858.1
127.11183	1096.5
129.05472	940.4
130.08623	5668.9
131.07025	769.8
131.08549	474.7
133.08588	8377.7
133.10117	3335.2
135.08035	2220.3
135.11678	4950.4
136.58841	385.1
137.05974	1230.3
137.09605	7902.9
137.13252	3177.4
138.09938	988.7
139.0753	2733.5
139.11171	2510.9
141.05475	718.0
141.09099	2406.8
142.09421	410.5
143.07027	710.1
145.04945	2550.2
145.10126	1280.5
145.90739	366.5
147.06522	565.7
147.08052	892.3
147.11681	2815.8
149.09601	2120.2
149.13245	3672.8
150.02661	335.7
151.07518	1807.3
151.09648	11612.2
151.11176	2446.9
151.14816	2549.3
152.11514	703.5
153.05461	1129.2
153.09096	2587.3
153.1275	554.8
155.07027	497.8
155.10663	1870.4
157.08597	1384.4
157.10114	580.8
158.08913	443.8
159.08066	478.0
159.11703	1772.3
161.09616	1451.5
161.13263	2739.4
163.11194	1867.9
163.14803	2052.8
165.05455	488.9
165.09109	2677.7
165.12733	1666.0
165.16376	1075.7
165.70312	351.7
167.07022	683.0
167.10666	1366.4
167.1431	522.0
169.08592	13013.1
170.08934	522.2
170.10901	397.2
171.1015	882.1
172.70691	368.7
173.09628	612.5
173.13268	1198.7
174.1277	605.8
175.11182	1021.9
175.14812	1986.5
177.09074	610.9
177.1275	1638.4
177.1638	716.6
179.10666	1866.4
179.14317	1263.3
181.08609	790.1
181.12236	882.6
183.10158	1205.6
185.0809	1374.5
185.11761	512.3
185.13245	1434.9
187.11208	504.0
187.1481	934.8
189.12726	863.7
189.1638	1133.7
189.66904	335.9
191.10652	1258.9
191.14307	1017.3
191.1796	917.9
192.10989	515.6
193.12186	887.0
193.15865	885.0
195.1017	463.2
195.13857	464.2
199.09648	365.3
199.14836	738.5
201.1274	518.9
201.16376	877.3
202.0777	11408.6
203.08116	993.3
203.14301	997.5
203.17952	786.8
205.1225	647.4
205.15862	585.4
205.19496	714.0
207.10167	835.4
207.13788	610.6
207.17467	500.5
209.11728	506.6
209.15387	664.0
210.12085	435.9
212.1644	611.7
213.07552	326.4
217.19489	410.0
219.1377	462.1
219.17429	1199.4
221.11687	383.6
221.19031	678.7
222.43752	344.6
225.11195	866.4
225.14856	500.1
235.13245	417.6
235.16937	481.7
239.12802	386.3
252.1313	488.9
253.10672	437.9
255.71231	378.3
261.22116	448.4
277.14368	394.5
279.09341	462.4
287.16422	375.9
287.20053	388.0
287.4014	386.4
289.14246	520.6
289.17953	1026.0
291.078	6801.6
297.64648	422.0
301.21597	587.9
301.25214	632.7
311.20087	527.7
311.23709	543.1
312.15192	449.3
313.12836	520.0
313.16501	656.3
329.21106	1135.5
329.24774	1081.0
329.28406	899.0
329.3201	596.1
330.16269	514.5
331.17484	629.7
331.26324	1713.4
347.11029	382.5
347.12836	835.8
347.14227	2718.9
347.16916	807.3
347.1832	7099.0
347.2041	978.8
347.22003	6968.3
347.24051	2367.0
347.25668	10894.7
347.27875	544.8
347.29391	5424.2
347.31516	626.5
347.33087	2116.7
347.35056	1883.1
348.14301	463.8
348.16638	489.2
348.18781	395.5
348.25873	489.5
348.28952	994.1
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GMY
PEPMASS=347.315696
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -87.9948; sirius atomic difference: -6C, -1O; buddy atomic difference: -6C, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GMY
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GMY
SCANS=309
ADDUCT=[M+H]+
EXACTMASS=346.30839614718803
FORMULA=N/A
SPLASH=splash10-0ab9-9812000000-79432d81717660b8abe0
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Orbitrap Exploris 120
IONIZATION=ESI
CHROMATOGRAPHY=LC
53.31003	806.6
54.18539	780.9
55.05426	5380.9
57.03355	2025.8
57.0699	51750.6
58.19595	856.6
59.04916	23034.9
59.36506	767.1
60.94604	813.7
61.55238	803.5
62.95218	933.9
64.1423	837.6
67.05421	2278.5
67.67633	889.3
69.03347	1882.2
69.06987	18018.2
71.04923	2922.0
71.08425	1549.4
71.08456	586.4
71.08553	50083.2
73.03053	829.5
73.06485	2820.2
76.8993	844.6
81.0699	10668.5
83.04924	2225.8
83.08551	10826.9
84.07739	840.7
85.02843	4019.5
85.06484	3486.7
85.10117	31519.1
85.32126	770.6
87.08051	4434.4
87.37029	885.0
89.05964	7576.0
93.06985	4033.8
95.00313	810.2
95.04912	2616.2
95.08548	17287.7
97.06477	14851.5
97.10112	8900.6
99.04402	6943.5
99.08038	4601.3
99.11694	2466.4
101.0482	941.5
101.05968	11385.4
103.03893	1418.5
103.07533	10159.8
105.06992	1853.1
105.47079	773.9
107.08552	8498.0
108.83596	801.5
109.06476	6627.2
109.10111	22839.7
111.04401	7156.1
111.08036	5924.9
111.11681	7917.8
113.05965	13627.5
113.0619	1458.5
113.13252	2588.1
114.06312	983.6
114.11007	819.5
115.07533	6160.9
117.77475	754.5
119.08556	3018.5
119.12679	819.9
119.73	956.2
119.73273	860.3
121.1011	9569.8
121.39023	984.7
122.10474	1245.1
123.08038	21243.4
123.11675	16504.7
124.12024	981.4
125.05965	2806.0
125.09607	5404.1
125.13231	1874.6
127.07539	4458.9
128.10684	1971.5
128.71532	810.0
130.08614	1415.7
131.08554	1801.9
133.10112	2619.3
135.08026	2319.7
135.11681	6058.8
136.77298	899.4
137.05972	1671.2
137.09602	8056.8
137.13234	4643.5
137.98952	799.9
139.07529	2271.3
139.11174	1434.5
143.0703	1610.9
145.04965	3061.3
145.1012	1481.4
147.0807	1449.5
147.11685	4306.5
149.09613	2296.0
149.1326	4055.4
151.0752	1532.1
151.0965	3607.0
151.11176	2563.9
151.14815	3441.5
153.09119	2485.0
153.1273	1167.8
155.10666	1022.9
157.08585	1550.4
159.1167	3340.0
161.13251	2625.8
163.11162	2198.4
163.14835	1739.3
165.09109	2564.7
165.12747	2680.6
167.07066	936.4
167.10657	2465.1
168.29883	872.3
169.08588	11768.1
169.19507	1098.4
173.13229	1041.9
174.12762	1414.3
175.11188	1683.4
175.14803	1686.0
177.1275	1855.8
177.16397	1545.8
179.10663	1142.2
179.1431	2763.8
187.1481	1257.9
189.09096	922.9
189.12662	1145.6
189.16371	1066.2
191.17931	1277.7
193.12238	1222.4
195.10165	993.2
200.03923	905.7
201.1636	1301.2
201.89937	918.3
202.0777	27527.3
203.08112	5394.1
213.12764	1160.6
225.11215	1059.5
227.18013	1323.8
228.56607	1107.0
235.16974	958.4
245.3287	948.8
270.27011	926.2
283.20569	934.7
289.14062	1395.8
289.25134	809.9
301.27237	2596.9
312.15311	954.2
329.21088	1020.1
329.26691	3529.0
329.28409	1415.4
331.26328	1142.3
347.14661	3471.1
347.17017	1369.4
347.18286	6902.3
347.20398	1882.2
347.21976	11246.3
347.23972	2572.3
347.25665	12877.1
347.2782	6062.9
347.29388	6743.6
347.31567	4820.5
347.3306	3078.7
347.35037	7244.3
348.28943	1072.8
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GMZ
PEPMASS=347.315735
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -87.9948; sirius atomic difference: -6C, -1O; buddy atomic difference: -6C, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GMZ
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GMZ
SCANS=310
ADDUCT=[M+H]+
EXACTMASS=346.30843486328104
FORMULA=N/A
SPLASH=splash10-0002-2209000000-050806fd13938baa4157
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
56.21542	385.1
57.07003	583.0
58.52871	294.0
61.69313	347.2
63.14905	338.6
63.23531	342.5
63.68915	299.1
65.26256	307.2
65.83627	299.8
71.0856	953.3
74.18469	317.2
74.31176	307.7
82.37054	347.2
83.08542	404.5
85.10123	460.9
85.11814	322.8
85.42197	320.8
86.40147	348.6
89.05928	3844.9
95.08581	722.8
107.06983	342.4
107.08557	596.9
107.22967	316.6
109.10129	601.6
111.90612	331.3
114.84996	328.1
118.74089	369.7
119.08543	352.1
119.50669	327.3
121.10123	820.3
123.11697	612.8
133.08635	1060.9
137.09589	341.6
149.13371	610.2
151.09689	1216.7
151.11232	694.8
161.09592	395.9
163.11234	350.9
163.33574	309.5
177.44569	362.7
182.43816	358.2
185.02888	399.6
203.14377	354.8
206.48685	661.7
221.15392	576.8
258.60818	334.1
269.19067	367.1
276.7157	330.2
287.23499	666.5
303.99509	601.2
306.88126	356.3
315.23233	658.1
329.245	659.5
329.28525	688.3
331.98929	609.4
346.00314	406.1
346.07574	1087.3
347.0564	1973.8
347.07794	3065.1
347.13474	2611.5
347.16849	9343.7
347.20087	2042.0
347.23819	2299.5
347.25998	1439.6
347.29498	1224.5
347.99814	801.6
348.05914	2992.8
348.09311	10981.5
349.00278	1615.6
351.99567	895.2
355.99063	404.3
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GN0
PEPMASS=347.315704
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -87.9948; sirius atomic difference: -6C, -1O; buddy atomic difference: -6C, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GN0
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GN0
SCANS=311
ADDUCT=[M+H]+
EXACTMASS=346.308404345703
FORMULA=N/A
SPLASH=splash10-0002-7905000000-2b2aa6a98adaf7e0eb4c
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Orbitrap Fusion
IONIZATION=ESI
CHROMATOGRAPHY=LC
67.054	4472.3
68.78233	1434.3
69.06966	3648.9
70.31812	1489.1
71.08516	4941.4
79.05391	2906.2
81.06953	6963.1
83.08514	2222.1
85.06436	1583.2
85.10081	2648.5
87.94844	1257.8
88.4343	1242.4
89.05942	8693.0
93.06956	5733.2
95.08523	7731.9
97.06452	1941.3
97.10072	1707.9
105.06992	2891.4
107.08527	5313.0
109.10094	6450.5
111.07993	2038.3
111.53049	1676.4
121.06431	1374.4
121.10085	10124.6
123.08016	2103.1
123.11613	1848.5
133.086	3286.6
133.10117	3152.8
135.1165	7678.6
136.20279	1490.9
147.11655	1988.8
149.13226	4226.5
151.09625	4130.8
154.9845	1433.5
159.11668	1667.0
163.14815	1514.4
175.14754	1551.7
182.13335	1729.2
185.33844	1564.8
197.13136	1523.7
199.29332	1323.3
219.22034	1410.1
222.58481	1584.9
254.85913	1548.2
282.85007	1369.5
319.29871	2498.9
329.28616	1767.3
343.97919	1585.6
347.08286	1324.1
347.14639	2600.6
347.18478	4785.8
347.25766	3164.0
347.29413	25598.0
348.14404	1523.1
349.79272	1457.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GN1
PEPMASS=347.316568
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -87.9939; sirius atomic difference: -6C, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GN1
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GN1
SCANS=312
ADDUCT=[M+H]+
EXACTMASS=346.309268383318
FORMULA=N/A
SPLASH=splash10-000b-8906000000-dd09b2214e831832ee47
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
77.1666	1020.7
79.05527	2010.9
81.07043	9191.1
83.04971	1150.7
83.08239	1071.0
83.08669	6935.3
85.10171	17555.6
87.04523	2409.7
89.05515	3732.2
89.0602	89371.8
90.06432	6416.5
91.05505	1122.3
93.0713	5676.0
95.08594	12542.2
97.10252	5502.2
98.07388	860.2
99.04503	1319.9
99.08187	1145.7
99.11864	1160.7
103.07682	1097.7
105.07088	1883.6
105.20641	964.7
107.07079	8381.8
107.08604	7427.4
109.06631	4418.6
109.10136	8471.9
111.0813	1479.5
116.07188	1513.9
119.08691	5623.6
121.10256	6914.5
123.08149	2397.6
123.11829	5663.6
125.09662	2968.4
131.07161	2106.2
131.08617	1680.5
133.08603	18555.7
133.10262	4553.4
135.10945	1281.4
135.11694	7250.2
137.06071	999.7
137.13423	1289.2
145.10245	2249.9
146.68599	1040.1
147.11855	5459.9
149.02328	13680.0
149.13443	4320.3
151.09648	34623.4
151.11401	1714.8
152.10211	1610.5
159.11783	2364.5
161.04327	2202.9
161.13345	2191.4
163.05913	1833.9
163.14961	4206.7
174.12901	1265.1
175.06015	1028.6
175.14958	2328.3
177.16566	1834.2
179.73451	1290.0
189.0743	1227.4
189.16528	1886.5
193.67793	1038.2
197.44978	1029.1
197.57799	1192.5
201.16537	1199.2
203.09206	1312.4
203.18228	1046.8
233.04883	1433.5
251.20393	1263.2
255.21075	1226.1
262.83264	1130.3
271.06348	1032.2
299.27527	2005.7
313.22348	1135.3
329.2876	2111.6
347.24597	26990.5
347.29846	6515.8
348.20596	1179.4
348.24753	6952.0
348.29776	1463.9
349.19043	6876.8
349.25543	81393.0
367.11935	1280.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GN2
PEPMASS=347.316591
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -87.9939; sirius atomic difference: -6C, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GN2
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GN2
SCANS=313
ADDUCT=[M+H]+
EXACTMASS=346.309291051267
FORMULA=N/A
SPLASH=splash10-0592-9816000000-f9569d8a8a97fbc6862e
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive HF-X
IONIZATION=ESI
CHROMATOGRAPHY=LC
50.68518	6022.1
55.05497	26015.6
57.03427	9267.6
57.07063	266258.1
58.074	9404.0
58.51733	5067.4
59.04989	76578.6
60.66857	5147.5
60.7164	4880.4
65.59301	5326.0
67.05493	56379.0
68.92495	4785.1
69.07059	66407.7
70.06577	7596.9
70.07396	6207.2
71.04983	6046.3
71.08624	230785.6
72.0896	13159.7
79.05492	20369.6
81.07054	97484.0
82.51028	6261.7
83.04986	7096.0
83.08611	47811.4
85.06538	7979.1
85.10179	140187.9
86.10526	7090.8
87.08107	32351.4
89.06027	92916.5
91.05482	21612.5
93.07047	47565.2
95.0496	6551.5
95.08607	132117.0
95.77674	5069.9
96.08946	10951.7
96.09695	5165.5
97.0654	12826.7
97.1017	50268.1
99.08102	7349.1
99.11736	16433.1
101.00908	4759.4
101.06014	9921.6
103.07589	57308.3
105.07031	19273.3
107.08591	51976.8
109.06509	13747.9
109.10159	108081.9
110.1049	7854.7
111.04429	7563.1
111.08086	9225.1
111.1172	22402.5
113.05983	9929.0
113.13297	9233.0
117.07017	7215.1
119.0857	40788.5
119.16706	5145.6
121.06532	6520.2
121.10142	97426.1
122.10469	8091.8
123.0808	20010.5
123.11716	55940.6
124.12019	5233.2
125.05995	12278.8
125.09628	12318.4
125.1332	5581.5
131.08583	15873.7
133.1013	38925.5
135.08095	10477.1
135.11693	76557.4
136.1201	8374.7
137.0963	19894.6
137.13246	25254.3
139.11192	16501.6
141.09241	5995.2
145.10129	19253.2
147.11134	5013.0
147.11671	30047.3
149.09627	15254.9
149.13257	50833.3
151.0968	63293.4
151.11205	13834.3
151.1483	15766.6
153.09113	7564.3
153.12778	8854.8
155.10693	6293.9
157.10114	8043.5
159.08034	5332.2
159.11674	16624.7
161.09625	10708.2
161.13274	29027.4
162.13615	5398.0
163.11195	13904.9
163.14807	28140.5
165.09142	6862.1
165.12794	15089.7
165.1642	8614.8
167.10669	10489.7
169.19505	8172.1
171.11653	7837.5
173.13283	13169.2
174.09978	6152.8
175.11215	8764.9
175.14839	15483.6
176.11714	5368.1
177.12697	8333.3
177.16386	19631.2
179.10674	22656.5
179.1431	9829.3
187.14836	14499.9
189.12769	8755.1
189.16408	12381.4
191.10658	7552.0
191.1431	16032.6
191.17982	11948.8
193.12306	9914.7
193.1593	7883.0
201.16426	11853.1
203.17892	8149.2
205.15883	9476.6
206.25798	6315.2
207.17476	7573.6
209.15401	9436.0
210.79999	6931.6
210.8127	7912.4
217.14374	9978.7
217.15891	7456.5
217.19595	8399.7
219.21124	11949.7
221.15413	7340.1
235.17029	9188.4
237.18474	7280.9
237.22163	11689.3
245.11787	5126.8
249.22174	7944.0
251.20039	6805.7
263.20023	9878.3
265.21613	6297.6
267.53094	5570.0
269.24744	27071.0
270.25079	10771.8
271.24207	7354.1
271.26245	6751.9
272.20816	5715.4
277.21634	20903.9
278.21967	9726.7
300.26889	7140.1
303.26917	9145.0
303.42621	6488.9
305.24655	6516.0
311.27325	7701.3
315.23141	14268.5
317.24728	39621.7
319.26315	32505.8
319.29883	8568.9
320.26672	8365.0
328.26401	7875.7
329.24768	12186.0
329.285	36528.8
331.26352	19401.0
345.27954	14465.0
345.31659	6762.7
346.2446	8182.1
346.27835	33828.5
346.31067	25373.1
346.34683	7738.9
347.18384	13705.5
347.2207	11518.7
347.25723	200428.7
347.29462	270678.6
348.26169	54327.6
348.29648	73216.7
348.32593	38695.0
349.16205	13245.3
349.21796	8177.0
349.23621	10304.6
349.27353	71283.5
349.30933	33757.6
366.1897	5025.7
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GN3
PEPMASS=347.316317
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -87.9942); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GN3
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GN3
SCANS=314
ADDUCT=[M+H]+
EXACTMASS=346.309016687542
FORMULA=N/A
SPLASH=splash10-0002-0119000000-65c8efdf7e011fe7debe
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=SCIEX
INSTRUMENT_MODEL=TripleTOF 5600
IONIZATION=ESI
CHROMATOGRAPHY=LC
55.05732	0.0
69.04233	0.0
69.074	0.0
83.05122	0.0
83.09303	0.0
89.06071	0.0
98.98125	0.0
109.03617	0.0
119.0848	0.0
129.05626	0.0
133.06566	0.0
133.08994	0.0
139.10796	0.0
151.095	0.2
174.12674	0.0
174.99257	0.0
176.98981	0.0
203.1104	0.0
217.13518	0.0
219.21156	0.0
231.0807	0.0
253.99939	0.1
271.12518	0.0
298.25323	0.1
312.2356	0.0
329.19687	0.0
329.28421	0.0
330.00702	0.1
330.0231	0.1
330.0784	0.0
347.09283	0.1
347.12329	0.0
347.14767	0.0
347.18756	0.1
347.22668	0.3
347.27118	0.1
347.2937	0.2
347.3222	0.1
347.33762	0.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GN4
PEPMASS=347.333325
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -87.9772; sirius atomic difference: -2C, -4O; buddy atomic difference: -2C, -4O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GN4
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GN4
SCANS=315
ADDUCT=[M+H]+
EXACTMASS=346.32602472236704
FORMULA=N/A
SPLASH=splash10-0771-9400000000-f05f89a22a5142f090ef
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
50.48052	2062.5
54.19253	1813.9
55.05518	3242.3
57.07092	261754.8
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59.03214	26654.2
61.01119	79701.5
62.99077	17493.5
65.3325	1895.5
67.0552	3681.5
69.07068	17491.2
70.15083	10939.3
71.0863	287422.3
72.08988	5868.5
73.04786	19606.8
75.02708	100355.2
77.00632	81814.1
79.02163	36997.0
81.00085	4009.0
83.0862	24000.2
83.59566	2086.3
85.10178	201709.2
86.10537	4450.5
87.06358	2974.0
89.04227	12998.7
91.05779	35733.2
91.5201	2208.9
93.03757	68514.6
95.01682	182561.9
96.01646	2412.5
97.10168	31367.1
97.72729	2879.4
98.10499	3237.8
99.06299	31541.9
101.042	7965.9
103.05804	30721.6
105.07367	22423.0
107.05235	26071.1
109.03226	41195.6
111.01107	88917.3
111.11763	19125.3
113.13324	11345.2
115.05758	30784.7
117.07371	129133.5
118.07495	4132.9
119.05196	40386.7
121.06825	6229.6
123.04803	2966.0
125.02637	8498.4
125.13251	9595.6
127.14794	9081.8
129.07327	7005.3
131.08958	24332.6
133.06761	73425.0
135.08334	39528.7
136.06236	19000.4
137.0631	16474.3
141.1646	3437.8
143.08823	3364.3
145.06741	10159.4
147.08394	55775.0
148.08727	2171.0
149.09904	10531.2
151.07863	18904.0
157.14125	3258.2
159.1196	2175.3
161.09871	18688.0
163.07919	24812.3
165.09508	13274.6
166.38193	2113.7
169.08917	4083.1
173.13519	3360.3
175.11391	6225.7
177.09541	4832.8
179.11076	6362.3
183.54294	2309.8
185.17395	3303.0
189.1664	3583.7
193.1239	2265.6
217.1973	3767.8
221.10178	2798.5
273.22455	3289.0
277.16467	6131.3
279.25079	7478.7
283.28168	2803.7
287.23877	2508.5
297.25897	9291.4
300.06396	7624.3
301.06229	4056.7
301.29031	2759.8
311.27859	2520.9
315.30731	49327.7
316.31335	5350.8
324.89304	3220.9
329.28647	23615.9
330.29144	4943.1
333.28348	9377.3
334.28406	2626.4
347.30069	15038.8
348.32837	7114.7
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GN5
PEPMASS=347.334534
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=10.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -87.976; sirius atomic difference: -7C, 2N, -2O; buddy atomic difference: -12C, -4H, 10N); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GN5
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GN5
SCANS=316
ADDUCT=[M+H]+
EXACTMASS=346.32723369140604
FORMULA=N/A
SPLASH=splash10-0gb9-1419000000-20d364b55e792250d110
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
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INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
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USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GN6
SCANS=317
ADDUCT=[M+H]+
EXACTMASS=346.33456479
FORMULA=N/A
SPLASH=splash10-0002-0649000000-f34ee4efc9a3a96199b7
MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Bruker
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GN7
PEPMASS=347.718403
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=27.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -87.5921); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GN7
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GN7
SCANS=318
ADDUCT=[M+H]+
EXACTMASS=346.71110317
FORMULA=N/A
SPLASH=splash10-0iki-1689210000-f149386065076abaa610
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
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CHROMATOGRAPHY=LC
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637.86456	33.0
986.5448	14.0
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1433.27783	11.0
1833.94189	42.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GN8
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -87.3219); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
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USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GN8
SCANS=319
ADDUCT=[M+H]+
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SPLASH=splash10-001i-0902000000-bd38686197a4b887b357
MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
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113.35044	1688.1
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149.02216	2660.1
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318.43741	2107.3
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347.96289	16685.1
348.30969	3817.0
349.07129	2102.1
349.16476	2419.2
414.3494	2002.8
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GN9
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GN9
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GN9
SCANS=320
ADDUCT=[M+H]+
EXACTMASS=346.984490771484
FORMULA=N/A
SPLASH=splash10-000t-0159000000-ec5e283b5580136f7daf
MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Thermo
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IONIZATION=ESI
CHROMATOGRAPHY=LC
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236.2016	6.7
251.57074	41.9
257.09518	13.8
261.18488	7.5
263.16306	35.9
264.20029	25.1
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268.27603	14.3
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286.18195	11.3
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306.2204	18.9
306.94116	17.2
311.35434	4.3
313.18149	9.6
319.4144	29.0
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330.32523	155.7
331.28342	41.5
340.21353	18.4
347.29953	113.2
348.33798	92.8
END IONS

BEGIN IONS
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=10.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -87.2394; sirius atomic difference: -14C, -25H, 3N, 2S); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GNA
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GNA
SCANS=321
ADDUCT=[M+H]+
EXACTMASS=347.06380595703104
FORMULA=N/A
SPLASH=splash10-00kb-0429000000-2623b479b5e384625fbb
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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287.20911	9102.8
287.21371	29466.9
287.21832	53911.7
287.22293	75931.3
287.22757	66538.9
287.23218	41031.6
287.23679	17385.2
287.24142	4203.9
288.20844	4063.6
288.21307	10191.8
288.21771	17282.9
288.22235	21370.2
288.22699	20492.5
288.23163	15732.8
288.23627	9739.5
288.24091	4850.3
301.09964	2207.7
301.10458	13226.1
301.10956	40267.6
301.1145	69025.7
301.11945	87097.4
301.12442	65873.3
301.12936	38064.1
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301.13928	3316.2
302.11359	6299.3
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302.12854	10844.4
302.13351	5984.5
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304.21643	58690.5
304.22147	171730.5
304.2265	292683.6
304.23154	370872.1
304.23657	281529.6
304.24161	162305.7
304.24664	51976.2
304.25168	13332.2
304.25671	4060.7
305.21054	2363.8
305.21561	9086.5
305.22064	33994.4
305.22571	76087.8
305.23077	121318.5
305.23581	129115.6
305.24088	86396.4
305.24594	43743.3
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305.25604	3259.4
306.21417	4712.4
306.21927	13843.2
306.22433	26091.1
306.22943	37382.7
306.2345	34164.5
306.23959	21984.7
306.24466	10422.3
306.24976	2678.5
312.10196	7479.4
312.10718	11424.7
312.11243	12272.1
312.11765	9194.6
312.12286	4275.6
328.10709	2559.0
328.1127	9974.2
328.11835	23310.3
328.12399	45058.4
328.12964	68007.2
328.13525	67479.9
328.1409	42251.2
328.14655	18513.5
328.15216	1766.3
328.21713	6270.9
328.22278	11441.9
328.22842	18057.6
328.23404	8854.5
328.23969	3498.8
328.24466	4777.1
328.25031	21522.3
328.25595	66218.8
328.26157	113362.9
328.26721	144572.1
328.27286	109719.0
328.2785	62862.5
328.28415	20391.0
328.28979	5205.7
329.16104	4943.5
329.16672	13294.9
329.17236	19050.1
329.17804	17324.2
329.18372	10204.8
329.18936	3499.3
329.24509	364.9
329.25073	5420.2
329.25641	23937.2
329.26208	46932.2
329.26773	68726.0
329.27341	62028.6
329.27908	38048.0
329.28473	15954.3
329.29041	3816.4
330.10336	3245.6
330.10904	8977.1
330.11472	14906.1
330.12042	17995.2
330.1261	17311.9
330.13181	13774.7
330.13748	8868.7
330.14319	4842.3
330.14886	3365.4
330.15454	8240.1
330.16025	17198.8
330.16592	26364.1
330.17163	23350.2
330.17731	12853.3
330.18301	5937.3
330.18869	2234.7
330.25131	4508.7
330.25699	9389.6
330.2627	13242.0
330.26837	13531.7
330.27408	9979.3
330.27975	4786.0
331.10684	2753.0
331.11255	7022.2
331.11829	12525.2
331.12399	25538.6
331.1297	24521.8
331.13541	11120.9
331.14114	5387.8
331.14685	1627.3
346.082	3477.9
346.0881	12181.3
346.09421	54492.6
346.10031	183678.1
346.10641	325251.8
346.11252	436801.6
346.11865	352749.3
346.12476	210988.8
346.13086	82928.8
346.13696	35714.5
346.14307	23975.6
346.14917	13782.4
346.15527	11884.6
346.18094	4271.0
346.18704	12643.8
346.19315	14676.7
346.19925	23879.6
346.20535	17610.1
346.21149	7002.0
346.22369	5446.5
346.2298	9442.1
346.2359	12074.1
346.24203	10776.1
346.24814	7025.1
346.26035	4727.9
346.26648	17366.0
346.27258	29745.1
346.27869	37689.6
346.28482	27820.2
346.29092	14436.2
346.29703	1571.0
347.05008	7370.4
347.05621	18644.4
347.06235	14376.7
347.06848	1708.1
347.08688	5894.6
347.09302	27695.4
347.09915	37703.2
347.10529	51352.8
347.11142	88696.8
347.11755	126924.8
347.12369	153871.5
347.12982	124851.8
347.13596	72372.8
347.14209	22955.5
347.17889	12503.1
347.18503	22026.3
347.19116	16116.5
347.1973	7212.9
347.2648	7781.2
347.27097	14662.6
347.2771	20550.5
347.28323	21040.2
347.28937	15256.2
347.2955	7298.9
348.03949	5050.1
348.04562	19326.5
348.05179	84787.4
348.05795	285421.3
348.06412	515242.8
348.07028	709720.2
348.07645	586122.4
348.08258	349679.8
348.08875	131669.4
348.09491	40412.2
348.10107	29321.0
348.10727	45796.0
348.1134	68744.8
348.11957	100624.4
348.12573	101600.9
348.1319	92277.6
348.13806	65282.3
348.14423	32528.5
348.15039	10039.0
348.15656	6034.0
348.16272	17615.1
348.16885	32539.6
348.17502	48464.8
348.18118	49010.9
348.18735	29472.0
348.19351	9587.2
349.05396	8296.5
349.06015	37675.3
349.06635	76713.9
349.07251	118003.6
349.0787	116194.5
349.0849	72375.0
349.09106	32085.9
349.09726	19505.1
349.1012	38556.0
349.10739	66139.1
349.11359	71415.4
349.11975	47678.4
349.12595	3720.9
349.13214	6372.9
349.13834	39087.5
349.1445	42940.8
349.1507	20496.3
349.15689	2434.1
349.21878	7315.0
349.22498	10599.8
349.23117	11163.3
349.23737	8541.5
349.24353	4360.2
350.06213	3539.0
350.06836	9115.5
350.07455	16620.5
350.08078	21430.2
350.08698	19106.7
350.0932	14481.6
350.09943	8717.1
350.10562	10288.3
350.11185	24247.4
350.11804	41207.3
350.12427	48207.9
350.13049	37615.5
350.13669	22911.2
350.14291	11644.0
350.14914	11222.4
350.15533	23693.5
350.16156	53194.5
350.16779	87041.2
350.17398	100809.2
350.18021	69420.2
350.18643	35014.3
350.19263	6873.5
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GNB
PEPMASS=348.144912
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -87.1656; sirius atomic difference: -8C, -21H, 1N, 1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GNB
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GNB
SCANS=322
ADDUCT=[M+H]+
EXACTMASS=347.13761190056204
FORMULA=N/A
SPLASH=splash10-0ul1-3941000000-447fc8651f8a6f6d234a
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
50.46392	855.5
50.53377	984.0
55.01841	2292.9
55.05479	5631.8
55.19313	873.0
55.95443	883.9
57.03404	2354.2
57.07041	2632.1
60.04486	7803.2
61.01112	1176.0
64.56462	1017.5
67.05464	14956.8
69.03386	2021.7
69.07029	7514.3
71.0495	6809.3
71.08587	4366.2
79.05447	9936.1
81.03375	1218.4
81.07014	28916.1
82.07361	2632.9
83.04934	5712.7
83.08579	8688.1
84.08111	1488.8
85.06502	5574.9
85.10125	2252.3
86.0966	3663.8
87.0441	1406.4
90.27838	1015.9
91.05439	7193.7
93.07	15104.8
94.07312	1429.0
95.04929	6678.9
95.08567	25212.7
96.08897	3456.6
97.06496	8676.4
97.10126	6520.5
97.16707	1011.9
99.04411	4597.7
99.0806	6603.2
101.05982	1788.1
105.07	12443.8
107.04921	4275.7
107.08569	14973.2
109.06485	6060.4
109.10136	30705.2
110.10478	2426.2
110.56648	1058.2
111.04436	3182.3
111.08058	6719.2
111.11706	1509.9
113.05974	2631.9
113.09614	1862.6
115.07531	1185.9
117.07016	2215.3
117.07374	1187.5
118.07328	1708.3
119.08573	15690.7
120.08082	3542.0
120.08893	3065.2
120.79102	1036.2
121.06489	3527.8
121.10131	22725.3
122.1047	1879.1
122.94232	987.7
123.04419	4123.0
123.08054	8438.1
123.11694	11089.0
124.12077	1124.2
125.06002	3248.7
125.09629	8626.9
126.0221	26642.1
127.11197	1978.8
129.06987	1263.9
130.06546	1238.8
131.08557	7078.2
132.08914	1254.7
133.06483	3779.3
133.10139	18047.3
134.10466	2154.1
135.08066	6634.7
135.1169	11893.7
136.12021	2370.8
137.09636	5343.3
137.13248	2944.6
139.07552	4362.9
139.11203	4386.2
140.11502	1289.7
141.09125	2193.5
141.12764	2540.0
143.06999	1076.6
143.08546	2582.9
144.04431	1267.2
145.06519	3583.1
145.10141	9218.2
146.10487	1603.3
147.04428	1981.9
147.08072	3559.7
147.11703	11371.7
148.07588	25120.5
148.12016	1427.6
149.05984	3078.1
149.09618	7669.6
149.13264	10596.2
150.13614	1633.2
151.07559	10578.5
151.11194	6590.0
152.11542	1696.8
153.09116	4411.4
153.12756	1335.9
154.08649	1262.9
154.45561	1159.5
155.10663	1055.6
155.76445	1215.9
157.10146	2878.6
158.10423	1230.4
159.08061	3328.5
159.11708	10812.2
160.12041	1673.4
161.09631	4919.7
161.13249	5722.2
162.05501	1115.4
163.07571	2276.9
163.11229	5847.7
163.14839	1734.3
164.07059	1893.9
164.10738	1237.2
165.09117	4255.8
165.12753	4731.7
166.0864	1614.7
167.07034	1204.3
167.10689	4149.4
169.10146	1564.0
171.10199	2453.5
171.11703	4103.6
173.09639	2533.4
173.1172	2128.2
173.13252	5704.9
174.05534	1491.5
175.11209	3089.1
175.14815	2387.9
176.86458	1280.1
177.09103	2694.9
177.12737	5581.2
177.16447	1352.2
179.1068	2184.5
179.14343	2597.7
180.10168	1210.9
181.12233	1850.1
183.11703	3234.7
185.09607	1769.8
185.11792	2143.7
185.13298	3264.8
187.11217	1495.9
187.14844	4888.1
189.1037	1066.2
189.11229	2828.4
189.12746	2387.3
189.16377	2437.9
191.10657	1946.8
191.14323	2240.8
192.06537	1911.4
193.12227	1904.1
193.15974	1366.0
195.13818	14672.2
196.1412	1207.9
197.13216	2246.6
198.1357	1522.5
199.14902	2633.2
201.09204	1284.2
201.12755	1318.9
201.16417	1336.6
203.14307	2502.7
204.10237	1356.1
205.12317	1446.1
206.08118	2163.5
207.13823	2939.9
211.07561	5905.8
211.14807	1459.7
213.14903	3697.2
213.16464	1392.9
214.27083	1214.8
214.63586	1232.9
215.14313	5591.8
217.12402	1233.1
217.19542	1806.3
219.10217	1976.6
219.13811	1839.5
219.17455	1347.0
221.15387	1373.1
222.11293	1542.5
223.06042	1723.5
224.09212	3266.9
229.15926	1701.5
231.17436	1608.4
233.15477	6123.3
234.15739	1473.9
235.16943	1635.6
237.14935	1271.4
239.17926	1431.8
241.19547	2389.0
245.11726	1382.6
245.15375	2292.5
247.16982	2232.7
249.14871	6700.5
249.18535	1894.9
249.22173	1945.0
249.49594	1538.5
253.08627	82211.3
254.08965	13441.8
257.1904	2492.3
259.16946	1623.7
259.20575	2323.9
262.18112	1343.8
263.12732	1495.6
263.16452	2562.4
265.10687	1587.8
267.11401	1406.6
267.17487	2563.4
271.09686	20365.4
272.10046	4237.5
273.16016	11097.4
275.20102	9982.4
276.20447	9651.5
277.14398	2152.0
277.17987	1511.0
277.21695	12839.1
289.15482	3561.3
293.21204	7933.1
294.21506	2768.1
295.09668	9938.8
295.13672	2097.3
295.1727	2510.5
295.19055	1610.0
295.20743	1111.4
295.22742	9838.0
296.1004	2540.8
311.22147	1712.0
313.10748	15068.6
313.18173	1642.6
313.21649	1343.0
313.23575	1778.3
314.11121	3192.1
329.2879	1704.6
331.16635	1629.1
331.18973	2718.9
347.18231	1909.9
347.29932	2233.6
348.21741	3134.3
348.25406	4564.9
349.1188	4983.9
349.16153	2703.1
349.19901	17832.4
349.23578	1580.4
349.28522	1214.8
350.12323	1418.9
368.02625	1283.1
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GNC
PEPMASS=348.180562
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -87.1299; sirius atomic difference: -7C, -17H, 1N; buddy atomic difference: -7C, -17H, 1N); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GNC
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GNC
SCANS=323
ADDUCT=[M+H]+
EXACTMASS=347.173261697386
FORMULA=N/A
SPLASH=splash10-01q9-0973000000-3fc931c00aa42a65b317
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
100.03944	1174.1
101.02339	13541.9
102.09145	6702.7
103.18719	1349.1
105.07006	7525.3
106.84332	1402.5
107.04933	1632.7
107.08568	11293.1
109.02859	2442.1
109.10127	2709.3
112.03938	3606.8
114.05505	28950.7
115.05847	2364.4
116.97839	1318.6
117.07013	2442.5
119.08556	8164.8
119.11787	2623.7
121.02855	1586.2
121.10129	3874.0
123.08054	4483.5
126.05514	1890.6
129.57809	1279.7
130.05	5286.3
131.08562	6782.5
132.06561	4324.3
132.08838	1574.7
132.98096	1309.5
133.06487	2127.6
133.10126	18372.4
134.06003	2123.7
135.08032	1384.4
135.11687	20827.0
138.05473	3023.0
138.09094	1357.7
139.11101	1251.7
143.08578	5134.5
145.06496	5891.7
145.10132	8611.3
147.08044	1453.2
147.117	10492.6
149.09647	1448.0
150.05508	7047.3
150.09161	1342.9
151.11163	2130.2
151.29947	1222.7
152.0708	5027.0
154.04982	1529.9
154.08653	1450.1
157.06531	1195.8
157.10162	8306.6
159.08096	6662.9
159.11722	7891.1
161.06006	1813.9
161.09637	3737.0
161.13277	4037.8
162.05505	2789.6
163.07544	2619.3
164.07098	1329.4
168.06552	2097.5
168.10165	2109.7
169.08687	1301.6
169.1013	2449.9
171.11696	37594.6
172.12025	2844.6
173.09615	2645.9
173.13284	12860.7
174.09161	1746.4
174.09923	1511.7
175.07562	4379.4
175.11203	12851.7
177.091	1899.4
177.12755	4563.8
178.05006	7698.5
179.10666	1639.0
180.06566	16683.3
182.04494	2059.9
183.10143	1250.7
183.11725	8842.4
185.1324	5277.3
186.12805	2615.0
187.11206	2560.3
188.07056	1437.3
188.10756	2334.2
189.12746	4817.3
192.06618	2432.6
194.08127	2184.7
196.06067	7962.4
197.13268	3604.7
198.07607	2011.0
199.11176	13988.9
200.10699	2317.4
201.0912	1913.8
201.12454	10025.1
202.15912	1650.1
204.06552	4941.0
206.08157	2690.0
207.11696	2482.5
209.13304	3410.9
210.09183	1914.7
211.11174	3238.1
213.12778	6012.9
214.07164	1491.5
214.12306	2148.4
217.12259	16379.8
219.13785	1964.0
222.07643	10975.8
223.0173	1288.8
223.14833	1660.5
224.09163	2608.9
225.12766	5405.1
227.14345	2100.6
228.13863	4736.1
229.14648	2891.0
230.15424	36212.4
231.15755	4582.7
235.11119	2454.1
235.133	1416.3
240.08678	6842.7
242.15411	16348.6
243.13812	27575.5
243.1573	3058.9
244.1414	3851.4
245.15396	3345.1
249.12801	4279.8
251.14319	2391.4
252.13838	10192.1
253.12245	10651.6
260.1647	5662.1
261.14847	3430.2
263.16425	2290.5
266.15399	5634.2
267.13837	11793.9
268.16974	1780.6
269.15393	4073.9
270.11243	4752.9
270.14868	11442.9
271.13287	15792.8
271.14706	1893.7
274.14398	1696.6
276.13959	2015.7
277.12262	2875.1
284.16476	12721.6
285.14874	4801.3
285.16559	1945.3
286.14444	2660.3
286.18082	2944.8
287.14828	1565.5
287.16519	1821.1
288.15979	7442.0
292.11847	1544.8
294.1489	13365.2
295.13318	5837.0
295.15292	3994.3
302.17554	3052.2
304.19162	3126.6
311.26981	2590.4
312.15976	49842.6
313.14493	2526.6
313.16306	7455.9
319.23422	1968.7
329.27805	1543.7
330.17035	69054.7
331.17407	11533.5
347.19516	4058.4
347.29044	3794.8
348.17984	15109.2
349.1835	2231.3
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GND
PEPMASS=348.180749
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -87.1298; sirius atomic difference: -7C, -17H, 1N; buddy atomic difference: -7C, -17H, 1N); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GND
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GND
SCANS=324
ADDUCT=[M+H]+
EXACTMASS=347.173448826067
FORMULA=N/A
SPLASH=splash10-0012-0943000000-04c2d392726735cc4343
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
100.03915	2906.5
101.02325	3617.2
102.09141	6874.9
105.07014	3141.7
107.0491	1794.4
107.08544	4389.9
108.60051	1365.0
109.02847	1463.7
109.10121	1501.3
112.03908	3454.7
113.29769	1391.7
114.05499	6742.2
116.07037	1409.1
119.08552	1496.1
119.11782	5530.1
120.08076	2953.2
121.10118	1405.3
123.08014	2191.5
130.04976	6412.1
131.08546	2880.5
132.0652	1463.5
133.10143	8657.8
135.11673	17689.7
136.12004	1746.0
145.1012	3893.4
146.65501	1171.3
147.08051	2054.1
147.1167	3793.5
150.05524	3373.6
157.10104	3235.8
159.08009	3823.2
159.11696	4304.3
161.09607	2441.7
168.10213	2400.6
171.11667	6829.5
173.13249	2276.0
175.11165	4400.7
175.99768	1271.8
177.12724	3796.6
178.04968	5042.6
180.06554	3369.2
185.12856	4038.6
187.11169	2024.9
190.12231	3898.7
193.12605	2524.2
195.10161	3693.9
196.06026	7008.2
197.84911	1282.8
199.1118	7638.2
200.62285	1350.1
201.12415	5454.6
201.12558	5388.2
207.11285	4505.9
213.12749	1921.4
214.07085	3242.0
216.11057	1600.2
217.12245	7281.2
218.12566	1431.6
219.13797	3488.0
222.07581	2245.7
225.12682	1138.5
230.15411	7644.8
240.08691	1201.4
242.15405	1952.2
243.13716	2504.4
248.1644	1752.1
252.13832	2843.4
252.18091	6480.1
263.1637	3425.4
265.00186	3440.8
266.15375	3233.5
267.13644	2480.3
269.15253	1236.3
270.14902	3122.6
271.13303	2026.2
279.41962	1337.3
284.16492	1412.8
285.21774	1610.1
294.14874	4714.8
310.95978	1531.5
310.97339	1839.2
310.98703	1856.9
311.01587	1857.4
312.15939	11448.9
312.43991	1120.8
313.16257	1701.3
319.23431	6075.7
329.27914	1530.1
330.16998	16963.5
331.17358	3405.8
347.28976	2941.5
348.18018	12587.1
349.16269	2005.5
349.18652	2855.9
349.21014	7107.6
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GNE
PEPMASS=348.180746
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -87.1298; sirius atomic difference: -7C, -17H, 1N; buddy atomic difference: -7C, -17H, 1N); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GNE
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GNE
SCANS=325
ADDUCT=[M+H]+
EXACTMASS=347.173446076929
FORMULA=N/A
SPLASH=splash10-0uei-0943000000-39f84a448daf796ccbb3
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
100.03936	6280.4
101.02347	6751.3
101.10719	1848.2
102.09138	13315.1
105.06985	3226.5
107.08553	5396.0
109.06483	1577.9
110.05988	1277.1
112.03941	2608.2
114.05495	2852.1
116.07081	2066.4
116.6563	1282.0
117.06998	2118.2
119.08531	1542.1
119.11791	7814.1
120.08097	2054.1
121.10116	3003.7
123.08054	2746.2
130.04979	4177.2
131.0856	3136.2
132.06567	1787.3
133.10118	8285.9
135.08023	1482.4
135.11681	21226.1
136.03938	13451.3
138.09131	1442.4
145.06473	1447.1
145.10118	4808.9
147.11703	3067.6
150.05504	2857.7
154.08627	1595.3
156.26941	1099.6
157.10133	2539.2
159.11685	5678.2
165.68282	1200.2
166.08685	1652.6
168.10223	6241.7
171.11687	9522.8
171.93669	1294.4
173.13275	2791.4
175.11166	2696.3
175.14844	2041.0
177.12756	3434.0
178.04984	7120.8
179.4019	1428.1
180.06564	2661.0
183.11703	1374.3
185.12851	12556.2
187.11166	5496.8
189.12776	1572.8
193.12598	9499.3
194.32471	1416.8
195.1017	11887.6
195.11581	1304.6
196.06056	6934.0
199.11162	3574.0
201.12408	13471.4
213.1277	1773.9
214.07114	2274.1
215.09413	1715.1
217.12221	4028.2
219.13785	2119.0
222.07573	2754.4
225.12709	1859.2
229.14603	1907.7
230.15416	13149.9
239.09145	4096.9
242.15381	2575.6
243.13802	2416.2
245.15375	2258.0
248.1646	1816.1
249.1264	2256.0
252.13817	2350.7
252.18135	20271.5
253.09158	1360.9
253.12196	1651.3
255.07996	17573.9
256.08273	1999.3
261.14832	2485.7
263.16422	2616.4
267.13641	5228.0
270.14893	2178.8
271.13303	2832.4
284.16464	1615.0
288.15991	1356.4
294.14871	4822.4
303.23969	2197.4
304.26422	1415.3
308.16165	1567.8
311.26953	5829.9
312.15945	13042.5
313.16296	1491.2
313.4502	1224.5
317.31299	1362.6
319.23425	9933.4
329.27997	4659.4
330.17059	14377.9
330.28406	1228.3
331.17307	2571.9
347.29013	5867.4
348.18045	16356.7
348.22717	2611.7
348.29407	2015.4
349.13788	1941.3
349.17953	2552.6
349.2103	3088.3
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GNF
PEPMASS=348.180963
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -87.1295; sirius atomic difference: -7C, -17H, 1N; buddy atomic difference: -7C, -17H, 1N); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GNF
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GNF
SCANS=326
ADDUCT=[M+H]+
EXACTMASS=347.173663270664
FORMULA=N/A
SPLASH=splash10-0f8a-0952000000-08b4cbb29b6c3a7fbb94
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
100.03945	9770.5
101.02348	14712.8
101.10736	1653.7
102.09143	29443.0
104.68327	1493.2
105.06999	5524.7
107.04926	3227.7
107.08563	14248.4
109.10139	2085.9
111.24156	1351.1
112.03929	7739.5
113.09605	2226.2
114.05507	11340.9
116.26326	1230.3
117.06997	3191.1
119.08562	3831.4
119.11802	6476.8
120.08076	2722.2
120.77872	1200.9
121.06464	2529.5
121.10133	4563.4
122.02333	1693.8
122.0601	3229.5
123.08038	5255.3
123.11706	1356.0
126.05517	6498.3
130.04994	12495.0
130.06549	1646.1
131.08568	9227.6
131.51889	1431.2
132.06566	4506.5
133.10126	20438.4
134.06012	2783.4
135.08043	1748.3
135.11687	44483.4
136.07602	2704.3
136.12042	1801.5
137.10745	2597.4
138.09108	2042.1
140.07088	1866.5
143.08566	4927.7
144.10217	12276.3
145.06502	3624.1
145.10121	10485.9
146.0596	1339.4
147.08051	1499.1
147.11714	8294.0
148.07593	2281.5
149.09608	2595.9
150.05502	10359.8
151.11191	4078.1
152.07086	1716.9
154.05031	1778.9
154.08655	5076.5
157.0648	1223.0
157.10133	8939.1
159.08083	8751.5
159.11705	17779.4
160.07602	1617.7
160.12035	1775.8
160.68442	1394.3
161.09641	4782.4
161.12782	2240.0
162.0553	2508.4
162.09152	1705.1
163.07579	2102.4
165.10249	4361.8
166.08618	1284.5
168.06543	2148.4
168.10243	9344.6
169.10139	1702.6
171.117	24060.5
172.12059	2603.9
173.13257	5821.6
174.09163	1885.7
174.14062	1876.9
175.0755	2969.2
175.11186	14636.5
176.07089	2000.1
176.10745	3068.7
177.12759	8768.4
178.05013	28679.8
178.08672	1436.1
179.0704	1642.0
180.06583	9862.3
183.11653	2091.5
185.12772	13087.8
186.09152	1916.6
186.12793	1353.0
187.11188	14062.7
188.10736	2850.6
189.1277	5042.3
190.12279	2683.2
191.15445	3663.3
192.06595	3052.5
192.13826	1523.2
193.10121	1601.9
193.12627	6924.6
194.08078	2071.3
195.10168	15096.1
196.06049	26427.9
197.06343	1686.0
197.13199	2119.7
198.07628	2350.2
199.11176	10439.7
200.10707	2296.4
201.12288	50931.0
202.1274	1578.9
204.0658	2821.3
207.1171	1880.3
210.07632	2218.4
211.11235	2700.2
212.144	1853.8
213.12762	5153.4
214.07111	8049.2
214.12283	1940.9
215.10703	2095.6
215.1423	1439.3
217.12242	12581.8
219.13817	5455.2
219.14862	2970.8
222.0764	4563.2
224.09109	1670.9
224.86612	1313.1
225.1275	3080.4
228.13843	6494.7
229.14635	13637.7
230.15414	40741.0
231.1581	2619.9
235.13301	2133.5
236.17607	8650.0
239.10699	1860.5
240.08676	2290.8
242.15387	3147.3
243.13431	25487.8
244.13721	1378.2
245.1537	6637.2
248.1646	10666.2
252.13788	3462.4
252.18155	15047.4
253.12253	4304.2
254.18674	4483.8
256.13333	2083.9
260.16553	2509.7
261.14819	6187.7
263.16415	6593.1
265.00174	8915.0
266.00534	1814.1
266.1546	6958.1
267.13779	8978.6
269.15359	2058.3
270.14935	5707.0
271.13297	5497.0
273.2168	1431.8
274.14362	2820.7
283.01132	1618.3
284.16467	8205.4
285.1485	4282.5
288.1243	1517.4
288.15921	3552.7
294.1485	10172.8
295.13315	5661.5
302.17587	3890.8
302.21539	2484.1
302.85541	1387.6
303.2403	3010.3
304.19095	4165.6
311.26868	2618.7
312.15964	30663.6
312.27399	1559.2
313.14413	3248.3
313.1626	2431.4
319.23431	12033.2
329.15735	2303.2
329.2438	2081.1
329.28015	4284.7
330.17032	52121.1
330.28235	1846.8
331.17368	4349.7
336.19135	3930.5
339.63608	1427.9
347.29169	3422.9
348.18057	46353.0
348.29401	1853.5
349.18616	6038.2
349.2103	5104.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GNG
PEPMASS=348.181122
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -87.1294; sirius atomic difference: -7C, -17H, 1N; buddy atomic difference: -7C, -17H, 1N); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GNG
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GNG
SCANS=327
ADDUCT=[M+H]+
EXACTMASS=347.173822305334
FORMULA=N/A
SPLASH=splash10-001j-0932000000-8366d922e18f6207fdde
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
100.03935	2564.0
101.02344	13331.8
102.09143	6640.5
105.06996	8646.3
107.04922	3451.8
107.08554	13751.0
107.2896	1204.3
109.0285	2533.6
109.06516	1540.8
109.1013	3539.9
110.06018	1623.9
112.03934	5687.8
113.09627	1975.6
114.05509	20997.5
117.07002	2669.5
119.08557	6705.7
120.06583	1767.3
120.08087	5653.9
121.06483	2198.1
121.10112	5177.8
122.06016	2156.5
123.08057	10262.8
126.05492	2736.1
129.06966	1925.0
130.05	8757.4
131.08566	8668.5
132.06558	2757.5
133.0647	2546.0
133.10124	20830.4
135.11685	49921.6
136.07568	5539.5
136.12015	2475.9
138.05498	1598.1
141.17729	1411.5
143.08563	4418.1
145.06493	6075.6
145.10103	7964.9
146.05975	1273.6
147.08031	1925.3
147.1171	8223.8
149.09602	3144.1
150.05531	6922.4
151.11183	2898.4
152.07085	6206.1
154.04951	2010.9
154.08644	11100.0
157.10143	8029.0
159.08058	11890.5
159.09161	1561.0
159.117	12013.3
160.08368	2426.9
161.06032	1745.6
161.09627	9109.6
161.13245	3781.9
164.0706	2564.7
165.10272	1630.3
168.06551	1805.9
168.10187	2412.7
169.10138	2071.9
171.11697	30546.4
172.12039	1876.3
172.6866	1468.2
173.09621	3349.3
173.13264	6262.3
174.09219	1534.4
174.09966	2406.1
175.07541	1851.0
175.11185	13256.4
177.03677	1408.7
177.12723	5090.7
178.04997	17569.8
178.09384	1453.7
180.06567	22040.3
181.06888	1516.3
183.11703	3138.9
185.13239	1609.9
187.11171	8896.4
188.11491	2862.8
189.12767	7612.8
192.06496	2959.8
193.09668	2802.9
194.08078	1932.1
195.1015	5897.1
195.1172	1324.5
195.93932	1402.7
196.06056	17930.1
197.064	1617.9
197.09581	1690.5
197.13208	1509.2
198.07611	2596.5
198.09192	1350.7
199.11191	15660.7
199.72012	1333.3
200.11484	2139.3
201.12605	13040.0
204.06552	3362.8
209.13275	1558.6
211.11154	1779.6
213.1275	4640.8
214.07143	6693.8
214.12248	2883.5
215.10695	3233.0
216.11003	6160.0
217.11378	1900.4
217.12279	13756.0
219.13788	4949.0
222.07591	5422.9
224.09274	1605.2
225.12735	3644.2
227.14336	1598.0
228.13811	2274.3
229.14627	6128.3
230.15425	29707.3
231.15721	2001.9
235.13345	1313.3
240.08696	1938.1
242.15414	4373.1
243.13834	9271.9
245.15395	3024.9
246.14871	1859.4
248.16447	5801.8
249.12753	1948.6
252.1384	3284.7
252.18108	2470.5
253.12228	4616.1
257.09991	2873.9
261.14871	4577.6
263.16443	5424.3
266.15408	4949.3
267.13757	6489.2
270.14963	6076.9
271.13321	7063.4
273.13028	2250.0
277.12262	1538.1
284.16501	6797.0
284.24118	1537.5
285.14883	2702.5
288.15921	3052.4
294.14886	9056.8
295.13348	2573.9
301.16409	1754.1
302.17563	1570.5
304.19125	2981.0
311.14804	2002.0
311.27054	1466.4
312.1597	28695.3
312.21704	1367.1
313.14346	2495.6
313.16302	2784.2
319.2348	3093.1
327.26044	1425.7
329.15826	5488.5
329.28137	2455.5
330.1702	40935.3
331.17334	5595.9
341.48517	1198.2
347.29007	2142.7
348.18076	40635.9
348.29453	1476.4
349.18393	5380.8
361.1987	1828.7
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GNH
PEPMASS=348.18104
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -87.1295; sirius atomic difference: -7C, -17H, 1N; buddy atomic difference: -7C, -17H, 1N); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GNH
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GNH
SCANS=328
ADDUCT=[M+H]+
EXACTMASS=347.17374046807004
FORMULA=N/A
SPLASH=splash10-03e9-0932000000-99fcb41dc5dec13d8f65
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
101.02338	3505.1
102.09151	7499.8
105.06992	6568.0
105.63998	1184.9
107.04924	2203.1
107.08565	8584.4
109.02849	3667.1
109.10097	2375.7
112.93743	1296.2
114.05509	34383.2
117.07009	1100.0
119.08575	6968.4
119.11798	5074.8
120.08082	1405.9
121.02859	2110.2
121.06509	1303.3
121.10146	3025.8
122.0269	2760.9
122.06013	2003.3
123.0805	7501.8
125.09602	1399.5
126.0556	1236.5
127.05834	1125.9
130.05014	3119.9
131.0856	4450.7
132.06566	2281.4
133.06483	2564.0
133.10126	13828.8
135.08028	1532.3
135.1169	15970.1
136.07568	2351.7
137.06009	2343.4
137.09627	1756.9
138.05536	1637.0
138.09149	1409.0
143.08566	3894.3
145.0647	1306.9
145.10146	5973.4
147.08063	2303.4
147.11693	8411.5
149.13245	2329.8
150.05504	5721.9
151.11191	1414.5
152.07072	3185.6
157.10126	4440.6
158.07295	1393.8
159.08055	7162.7
159.117	3774.8
161.05971	1551.3
161.09625	5335.3
162.05505	2121.5
163.07565	1258.8
165.10223	1934.4
166.05017	1924.7
169.10135	1932.0
171.11682	11937.7
173.13251	4007.9
175.07507	2759.9
175.11169	11123.0
175.14857	1508.9
176.0708	1975.0
177.09116	2175.9
177.12749	3828.8
177.86641	1199.0
178.05009	7848.5
179.10677	3345.0
180.06583	9605.5
180.34676	1354.7
182.04477	1320.3
183.10153	1674.7
183.11726	1416.0
185.13263	2603.1
187.11194	2463.7
189.12743	3885.5
196.06059	9614.7
199.11177	13296.7
199.33565	1227.4
201.12279	12537.5
204.06584	4243.6
207.54478	1266.6
211.60785	1221.4
212.1078	2359.9
217.12262	13101.9
219.13745	1768.9
222.07632	3787.3
224.76865	1382.4
225.12799	2522.5
229.14613	1554.6
230.15453	6722.2
231.15691	1287.3
242.15382	2241.3
243.13829	12437.0
245.15404	1261.0
252.13826	4917.2
253.12254	1459.2
255.20692	3825.4
258.11227	1616.2
266.15338	2812.4
267.13678	2042.0
270.14932	5220.1
273.21735	11007.9
274.14441	1479.6
274.22079	2975.8
284.16556	1381.6
285.16898	1591.6
288.15918	1916.9
294.1488	5236.7
295.13364	1566.3
307.07376	2282.1
311.26956	6906.0
312.15964	13507.1
312.27328	2908.0
313.16315	2441.1
329.28055	10980.9
330.1709	19262.7
330.28378	3611.7
331.17505	2264.4
347.29037	10947.5
348.18054	8244.6
348.2948	3951.0
349.13733	2097.2
349.18222	1823.2
349.20895	4215.3
357.03604	1364.6
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GNI
PEPMASS=348.194305
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=10.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -87.1162; sirius atomic difference: -8C, -17H, 3N, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GNI
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GNI
SCANS=329
ADDUCT=[M+H]+
EXACTMASS=347.187005419922
FORMULA=N/A
SPLASH=splash10-0gb9-1419000000-75c6a99da741ab7b2aef
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
66.62858	898.4
66.6291	1872.8
66.62961	2383.7
66.63013	2026.1
66.63065	1087.0
74.14237	962.0
74.14297	2061.5
74.14359	2825.9
74.14419	2750.1
74.1448	1888.0
74.1454	826.1
75.02365	1281.2
75.02426	8185.9
75.02488	15742.4
75.0255	22378.0
75.02612	19050.6
75.02673	11593.7
75.02734	4952.8
75.02796	1689.3
75.02858	1162.0
78.79922	998.4
78.79988	1830.4
78.80054	2219.6
78.80121	1811.1
78.80187	874.1
81.01653	979.2
81.01723	2661.8
81.01792	4718.9
81.01861	5509.0
81.0193	4409.0
81.02	2336.0
81.02068	643.4
83.00214	1460.2
83.00285	2017.0
83.00357	2195.6
83.00429	2010.2
83.005	1541.7
93.03241	1091.2
93.03326	3144.7
93.03412	11715.3
93.03497	28108.3
93.03582	45900.6
93.03667	52041.9
93.03752	36200.9
93.03837	19172.6
93.03922	5489.5
93.04007	1187.1
94.02417	1413.8
94.02504	2413.6
94.0259	2701.4
94.02676	2043.6
94.02763	926.0
94.03368	843.5
94.03455	2190.7
94.03542	3400.2
94.03628	3584.4
94.03715	2573.2
94.03801	1072.0
95.031	1479.9
95.03188	3282.7
95.03275	4752.7
95.03363	4979.7
95.03452	3888.6
95.03539	2258.5
95.03627	1008.7
101.2916	1251.3
101.29256	2121.8
101.29353	2495.9
101.2945	2157.0
101.29547	1313.4
109.88848	1310.9
109.88957	1963.0
109.89066	2276.2
109.89176	2103.8
109.89285	1483.5
117.06626	4216.0
117.06747	5090.9
117.06866	15600.0
117.06987	55181.6
117.07107	112650.9
117.07227	172996.9
117.07347	169848.3
117.07468	108472.9
117.07587	51216.9
117.07708	14236.3
117.07828	4655.0
117.07948	3941.9
117.08068	2270.4
117.08189	2180.4
117.08308	438.9
118.06861	120.3
118.06982	4545.4
118.07104	9211.1
118.07226	13797.9
118.07348	12783.4
118.07469	11769.9
118.07591	11393.4
118.07713	8596.6
118.07835	4599.1
118.07956	581.9
119.06554	1010.9
119.06676	5100.2
119.068	10824.1
119.06923	16624.6
119.07047	15523.9
119.07169	9537.4
119.07293	3940.0
119.07416	992.5
135.07855	1180.9
135.08005	3613.2
135.08153	7025.1
135.08302	10066.3
135.0845	8566.2
135.086	5037.3
135.08748	1755.8
135.08897	809.2
151.0899	586.7
151.09167	2343.1
151.09343	5663.0
151.0952	9332.2
151.09695	10773.2
151.09872	7405.0
151.10048	3730.8
151.10225	539.9
166.07689	1058.8
166.07892	2368.2
166.08095	3838.1
166.08298	7335.0
166.08501	6091.9
166.08704	2914.3
166.08907	1431.7
166.09109	534.0
186.7675	1275.6
186.76993	2084.0
186.77234	2391.0
186.77477	2026.2
186.77719	1247.9
192.09357	1355.5
192.0961	3179.1
192.09862	4756.2
192.10115	4987.5
192.10367	3711.5
192.1062	1865.6
207.11282	941.0
207.11565	2382.0
207.11848	5286.1
207.12131	8414.1
207.12413	8480.9
207.12697	5215.8
207.12979	2168.5
207.13261	1080.3
222.10086	1168.9
222.104	3000.0
222.10715	5151.3
222.11028	6226.2
222.11342	5393.1
222.11656	3272.8
222.11971	1278.2
230.19928	670.3
230.20259	2067.8
230.2059	5008.6
230.20921	8234.3
230.21252	8781.4
230.21585	5601.1
230.21916	2480.8
230.22247	896.6
234.09758	687.5
234.10098	2141.1
234.10437	4192.6
234.10777	5818.2
234.11116	5945.4
234.11456	4454.8
234.11797	2352.9
234.12135	877.3
286.15857	1085.2
286.16315	2565.0
286.16776	3810.2
286.17233	3841.4
286.17694	2604.6
286.18152	1161.4
286.19977	250.8
286.20438	3977.8
286.20895	14102.0
286.21356	26027.7
286.21814	36633.5
286.22275	31326.9
286.22733	18994.3
286.23193	7560.6
286.23651	1988.6
286.24112	663.8
287.20422	868.1
287.20883	2420.6
287.21344	6448.0
287.21808	10858.3
287.22269	12740.9
287.22729	9070.6
287.23193	4834.9
287.23654	1321.5
302.22784	718.4
302.23282	2301.3
302.23782	4693.3
302.2428	6430.2
302.24777	6183.9
302.25278	4145.9
302.25775	1828.0
303.24207	1962.5
303.24707	2867.9
303.25208	2987.8
303.25708	2212.2
303.26208	1062.1
304.16577	1240.0
304.17081	4596.2
304.17581	7098.9
304.18085	5843.4
304.18588	4137.8
304.19092	1504.2
304.20105	1039.6
304.20609	2447.4
304.21112	9088.2
304.21616	34260.5
304.22119	81039.8
304.22623	132253.6
304.23126	149394.6
304.2363	104079.9
304.24133	55739.3
304.24637	16563.9
304.2514	4421.4
304.25644	2304.1
304.26147	1603.1
304.26642	5454.6
305.2099	1339.8
305.21497	5733.6
305.22	20225.6
305.22507	39673.9
305.23013	59482.5
305.2352	56627.2
305.24023	35858.7
305.2453	16663.1
305.25037	4673.3
305.25543	1063.7
306.21231	2293.6
306.21741	7867.7
306.2225	13952.6
306.22757	19337.2
306.23267	17699.8
306.23773	11698.0
306.24283	5906.8
306.24789	1872.6
307.21756	1139.9
307.22266	2444.0
307.22775	3334.5
307.23288	3093.9
307.23798	1881.9
328.23975	423.6
328.24539	1799.0
328.25104	7101.1
328.25668	17287.9
328.2623	28370.2
328.26794	31915.7
328.27359	21991.3
328.27924	11429.5
328.28488	2941.6
328.29053	584.7
329.24661	481.4
329.25226	3058.6
329.25793	9613.3
329.26361	16743.9
329.26929	22062.8
329.27493	17319.1
329.28061	9914.7
329.28629	2899.0
329.29193	41.6
330.24527	547.5
330.25095	1776.1
330.25665	5150.0
330.26233	8062.2
330.26804	8578.8
330.27371	5885.9
330.27942	2261.5
330.28513	827.5
332.20645	1480.4
332.21219	2899.1
332.21793	3652.1
332.22366	3156.8
332.22943	1765.0
346.24817	1347.8
346.25427	3980.2
346.26041	13942.0
346.26651	29021.2
346.27261	45221.9
346.27872	45893.8
346.28485	29681.3
346.29095	14350.1
346.29706	3552.7
346.30319	652.0
347.25528	983.5
347.26141	3112.3
347.26758	8368.9
347.27371	14658.8
347.27985	20110.2
347.28598	17207.7
347.29211	10214.0
347.29825	3600.5
348.16739	401.8
348.17352	2562.0
348.17969	7551.6
348.18585	12905.2
348.19202	16176.9
348.19818	12398.3
348.20435	7099.3
348.21051	2506.7
348.21667	313.6
348.26096	548.8
348.26712	3460.4
348.27328	7032.8
348.27945	10766.6
348.28561	10235.0
348.29178	6189.7
348.29794	2467.6
348.30411	36.3
349.17511	916.2
349.18127	2250.9
349.18747	4035.6
349.19366	5285.5
349.19986	4958.8
349.20605	3152.1
349.21222	1447.7
349.21841	1080.2
349.22461	3060.3
349.2308	5259.7
349.237	6339.3
349.24319	3560.6
349.24936	1809.3
349.25555	638.1
350.19836	1025.1
350.20459	2609.1
350.21082	10366.9
350.21701	32586.5
350.22324	56407.1
350.22946	73985.0
350.23566	58092.9
350.24188	34236.6
350.24811	11711.5
350.25433	3464.0
350.26053	1731.4
350.26688	2856.6
350.2731	5111.5
350.2793	1298.5
679.24353	1641.4
679.26031	2896.4
679.2771	3291.5
679.29388	2458.3
679.31067	1098.9
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GNJ
PEPMASS=348.215271
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=10.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -87.0952; sirius atomic difference: -7C, -13H, 3N, -4O, 1S); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GNJ
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GNJ
SCANS=330
ADDUCT=[M+H]+
EXACTMASS=347.207970996094
FORMULA=N/A
SPLASH=splash10-0002-0109000000-192cbe6d418cb46e72b9
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
51.95493	899.4
51.95528	1824.9
51.95564	2284.7
51.95599	1944.3
51.95634	1065.5
53.14614	880.6
53.14651	1835.9
53.14688	2481.7
53.14725	2414.3
53.14761	1694.0
53.14798	759.2
55.9939	1434.6
55.9943	2103.8
55.9947	2252.3
55.99509	1778.9
55.99549	946.9
58.16793	1137.0
58.16835	1931.2
58.16877	2295.7
58.16919	1947.5
58.16961	1105.5
71.08427	1826.8
71.08484	3371.9
71.0854	4099.6
71.08598	3436.5
71.08654	1908.0
71.08711	540.4
75.02371	738.6
75.02433	5736.8
75.02495	11501.1
75.02557	16435.2
75.02618	13517.2
75.02679	7907.9
75.02741	2822.8
75.02803	973.4
76.02438	1012.2
76.025	2107.6
76.02563	2552.2
76.02626	1906.5
76.02689	690.4
85.09888	1262.1
85.09963	3018.8
85.10037	4891.9
85.10112	5590.3
85.10186	4595.8
85.10261	2632.4
85.10336	920.2
86.38131	1024.8
86.38207	2047.8
86.38284	2628.0
86.38359	2427.0
86.38435	1618.0
91.05164	1031.0
91.05247	2127.6
91.05329	3109.1
91.05412	3169.7
91.05494	2237.1
91.05576	954.8
93.02985	392.6
93.03069	3115.6
93.03155	2251.0
93.03249	1697.5
93.03334	3457.7
93.03419	11122.7
93.03504	26727.5
93.03589	43643.5
93.03674	49688.4
93.03759	34459.8
93.03844	18086.1
93.0393	4755.5
93.04015	840.2
94.03367	1227.7
94.03453	3025.1
94.0354	4555.8
94.03626	4655.7
94.03712	3272.0
94.03799	1471.1
95.03098	862.0
95.03186	2125.3
95.03274	3259.5
95.03362	3513.5
95.03449	2752.5
95.03537	1521.9
117.06633	3662.6
117.06754	5532.2
117.06873	16329.6
117.06994	54125.9
117.07114	106839.2
117.07234	161179.0
117.07354	154258.9
117.07475	97256.0
117.07594	44385.2
117.07715	11365.8
117.07835	2869.5
117.07955	2576.8
117.08075	1457.2
117.08186	2915.3
117.08305	621.7
118.0698	5117.4
118.07102	10924.7
118.07224	16830.6
118.07346	15869.7
118.07467	13622.7
118.07589	12019.3
118.0771	9495.8
118.07832	5296.6
118.07954	1003.8
119.06432	24.9
119.06554	1396.7
119.06678	5984.4
119.06801	12164.2
119.06924	18360.5
119.07047	17128.1
119.07171	10643.3
119.07294	4615.4
119.07417	1045.0
135.07852	869.4
135.08002	2617.8
135.0815	5609.8
135.08299	8588.9
135.08449	7686.2
135.08597	4526.9
135.08746	1715.8
135.08894	628.3
165.90849	1604.3
165.91052	2394.5
165.91254	2735.4
165.91457	2479.5
165.9166	1773.1
220.12056	996.5
220.12366	2549.7
220.12675	5736.5
220.12985	7717.7
220.13295	5936.7
220.13605	3328.4
220.13914	1193.7
230.19923	534.7
230.20255	1867.2
230.20586	5733.1
230.20917	9142.3
230.21248	9767.4
230.21581	6369.9
230.21912	3037.6
230.22243	404.0
286.2038	3235.1
286.20837	12741.4
286.21298	23891.5
286.21756	34061.6
286.22217	29722.2
286.22675	18189.5
286.23135	7622.6
286.23593	1887.4
287.20361	984.3
287.20822	2528.9
287.21286	6410.2
287.21747	10621.0
287.22208	12412.5
287.22672	8926.4
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287.23593	1258.5
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306.23465	17299.7
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316.66431	4336.3
316.66965	2729.8
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348.31641	116310.0
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348.3349	109032.6
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348.34723	11799.9
348.35342	2947.8
348.35959	2912.8
348.36575	1981.3
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349.17258	6557.5
349.17877	34616.6
349.18497	86509.1
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349.19733	162704.7
349.20352	119092.9
349.20972	69659.2
349.21591	28795.5
349.22211	11358.4
349.2283	1567.3
349.26788	992.4
349.27408	2102.1
349.28027	4479.2
349.28644	6238.9
349.29263	5404.4
349.29883	3076.0
349.30447	3191.5
349.31067	10371.8
349.31686	27139.2
349.32306	44875.6
349.32925	53415.3
349.33545	38154.5
349.34164	20439.3
349.34781	5522.2
349.354	1117.1
350.18597	630.5
350.1922	5394.4
350.19843	3428.8
350.20844	8581.3
350.21466	11435.0
350.22089	24311.7
350.22708	41063.4
350.23331	53497.1
350.23953	41213.7
350.24573	23181.5
350.25195	5856.7
350.25818	220.2
350.97049	1601.3
350.97672	2689.1
350.98294	3232.8
350.9892	2874.2
350.99542	1834.8
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GNK
PEPMASS=348.238729
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -87.0718; sirius atomic difference: -9C, -9H, 1N, 1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GNK
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GNK
SCANS=331
ADDUCT=[M+H]+
EXACTMASS=347.231428645236
FORMULA=N/A
SPLASH=splash10-0bt9-0925000000-819f7d866ee93bb65730
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
102.05495	1767.3
102.09142	3980.0
106.05002	135291.3
107.05355	2591.9
107.08572	2183.2
109.10131	9118.8
111.08022	1188.6
116.07058	2631.5
119.08585	2434.7
120.0657	7637.4
121.10131	1967.2
123.11687	5340.1
133.10138	2906.4
144.10237	1927.0
147.11719	1837.8
149.13293	1876.1
169.08618	1625.3
183.08099	1391.8
189.16394	18046.0
194.11781	1711.3
201.12347	6483.1
207.11302	12766.5
207.17442	12797.4
212.12822	2035.6
235.10765	2389.5
243.08939	1261.5
243.13435	1478.7
258.80688	1313.2
266.21127	3457.8
267.40671	1224.8
294.20724	8969.7
311.26956	3013.5
312.21729	79407.3
313.22076	8627.9
328.15784	1273.6
329.27994	4520.0
330.22809	7489.4
330.28235	1213.9
331.12912	1643.8
331.23257	1486.3
347.29102	3368.2
348.19208	2355.8
348.29526	1523.9
349.21207	1519.9
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GNL
PEPMASS=348.273856
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=27.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -87.0366; sirius atomic difference: -7C, -9H, 5N, -4O; buddy atomic difference: -8C, -5H, 1N); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GNL
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GNL
SCANS=332
ADDUCT=[M+H]+
EXACTMASS=347.26655647
FORMULA=N/A
SPLASH=splash10-052b-0978000000-623c09a57b85b45ac88a
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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81.06721	272.0
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91.05324	252.0
92.52547	60.0
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93.51291	20.0
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97.06403	188.0
97.10032	232.0
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99.07985	252.0
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109.05993	236.0
109.10153	816.0
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110.967	160.0
111.08221	64.0
114.55776	20.0
115.09246	304.0
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121.10083	224.0
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148.11862	76.0
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155.10486	1536.0
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156.09117	260.0
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157.09869	208.0
157.65735	68.0
159.11845	220.0
160.47298	20.0
161.13213	216.0
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162.06598	20.0
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196.13472	176.0
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201.16125	156.0
203.1228	220.0
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248.1646	76.0
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1952.01355	20.0
1992.29724	20.0
2002.40796	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GNM
PEPMASS=348.273926
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=36.6667
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -87.0366; sirius atomic difference: -8C, -5H, 1N; buddy atomic difference: -8C, -5H, 1N); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GNM
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GNM
SCANS=333
ADDUCT=[M+H]+
EXACTMASS=347.26662578125
FORMULA=N/A
SPLASH=splash10-001i-4239000000-10994aecadae754ac104
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive Plus
IONIZATION=ESI
CHROMATOGRAPHY=LC
55.01818	2153.5
55.05471	4158.4
56.05016	2933.0
57.03381	2019.0
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60.04486	1618.0
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69.07033	4703.4
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71.0861	3940.9
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BEGIN IONS
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GNQ
PEPMASS=348.303874
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -87.0066; sirius atomic difference: -8C, -3H, 2N, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GNQ
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GNQ
SCANS=337
ADDUCT=[M+H]+
EXACTMASS=347.29657403
FORMULA=N/A
SPLASH=splash10-0uea-0329000000-f6174643fe3083ba4701
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
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350.3205	4147.0
351.22641	473.0
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367.17136	831.0
368.1676	174.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GNR
PEPMASS=348.309531
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -87.001; buddy atomic difference: -7C, -1H, 1N, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GNR
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GNR
SCANS=338
ADDUCT=[M+H]+
EXACTMASS=347.30223100266403
FORMULA=N/A
SPLASH=splash10-0771-9401000000-8671f721a5d3a4d07cc6
MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Thermo
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IONIZATION=ESI
CHROMATOGRAPHY=LC
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187.15158	5702.4
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203.18336	8877.4
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253.28609	4010.5
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334.28372	9371.9
347.29517	26095.5
348.29578	15604.1
349.18045	5482.6
349.84357	3320.6
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GNS
PEPMASS=348.310964
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=27.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -86.9995; buddy atomic difference: -7C, -1H, 1N, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GNS
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GNS
SCANS=339
ADDUCT=[M+H]+
EXACTMASS=347.30366425
FORMULA=N/A
SPLASH=splash10-03yj-0119000000-2b9a11fbdc79fadd317e
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
75.80347	20.0
86.28125	20.0
95.08301	200.0
95.24785	20.0
96.42911	20.0
96.57166	20.0
100.52417	20.0
102.73052	20.0
108.86601	52.0
109.10075	292.0
126.56942	20.0
136.13896	20.0
144.58823	144.0
163.14995	184.0
181.07059	216.0
183.48064	20.0
189.95062	20.0
194.86418	20.0
204.84825	20.0
210.35022	20.0
215.03482	216.0
221.35101	20.0
231.90509	20.0
239.23831	144.0
240.24298	136.0
240.72389	20.0
244.26207	20.0
245.82729	20.0
249.343	20.0
256.53525	20.0
256.59576	20.0
257.27127	164.0
260.36057	20.0
270.75861	20.0
284.58044	20.0
286.97644	20.0
303.15353	20.0
312.68307	132.0
313.27942	748.0
314.28989	120.0
315.27554	248.0
316.44287	48.0
319.74213	20.0
327.17453	264.0
329.28522	136.0
331.28125	504.0
332.27515	136.0
332.30777	180.0
333.31229	192.0
333.95862	20.0
344.98633	204.0
347.17731	188.0
347.21741	176.0
347.2637	212.0
347.29532	172.0
347.32373	160.0
349.20087	248.0
349.27228	376.0
350.17273	112.0
350.22012	168.0
350.27524	192.0
351.22415	244.0
359.491	20.0
369.08609	20.0
373.21445	180.0
376.11182	216.0
378.54837	20.0
394.76529	20.0
397.28125	20.0
409.19241	20.0
423.18091	20.0
432.12396	20.0
441.55933	20.0
454.80695	20.0
484.76077	20.0
512.66327	20.0
516.18005	20.0
523.22229	20.0
542.23956	20.0
551.16821	20.0
566.13251	56.0
569.26801	300.0
586.97607	20.0
590.27008	20.0
601.65961	80.0
604.04144	20.0
638.82031	20.0
656.10883	20.0
687.15619	220.0
709.30634	20.0
716.47156	20.0
731.711	20.0
859.67407	20.0
861.54022	20.0
862.05371	20.0
873.56653	112.0
885.64661	20.0
948.11145	20.0
971.12946	20.0
990.44696	20.0
992.21826	20.0
1021.77106	20.0
1070.44531	20.0
1111.06262	20.0
1128.03003	20.0
1143.00134	20.0
1174.41821	20.0
1209.93689	20.0
1215.00366	20.0
1231.93457	20.0
1294.25635	20.0
1316.78784	20.0
1322.64441	20.0
1395.40027	20.0
1407.7168	20.0
1448.03809	20.0
1490.47864	20.0
1603.06396	48.0
1604.17053	20.0
1619.3656	20.0
1630.35144	20.0
1680.55286	20.0
1685.42139	20.0
1700.11853	20.0
1735.52124	20.0
1744.54309	20.0
1792.50195	20.0
1793.79822	20.0
1831.81702	20.0
1865.74963	20.0
1873.3822	20.0
1886.31909	20.0
1954.49133	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GNT
PEPMASS=348.327301
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=10.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -86.9832; sirius atomic difference: -10C, -5H, 4B, 1N, -1O; buddy atomic difference: -3C, -1H, 1N, -4O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GNT
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GNT
SCANS=340
ADDUCT=[M+H]+
EXACTMASS=347.32000102539104
FORMULA=N/A
SPLASH=splash10-014i-2629000000-796b0bdf220e804a276b
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
57.06666	3322.6
57.06707	5326.9
57.06748	6373.5
57.06789	5635.7
57.06829	3817.5
57.0687	3350.6
57.06911	6437.2
57.06952	12442.0
57.06993	17652.7
57.07034	18322.5
57.07075	14042.9
57.07116	7810.5
57.07157	2926.8
62.81783	2359.2
62.81831	5554.9
62.81878	7767.7
62.81925	7473.8
62.81973	5021.9
69.06814	1232.0
69.06868	4192.1
69.06922	9157.3
69.06977	13475.7
69.07031	20348.6
69.07085	10524.3
69.0714	5371.2
69.07195	1866.0
71.08432	2211.1
71.08488	7176.1
71.08546	12360.9
71.08602	13813.0
71.08659	10464.5
71.08716	5036.2
73.49213	3379.5
73.49273	6019.2
73.49333	7110.3
73.49393	6021.3
73.49452	3475.1
74.01662	3327.2
74.01723	7331.6
74.01783	11065.8
74.01843	11944.2
74.01904	9480.1
74.01964	5362.2
74.46805	3513.3
74.46866	6241.4
74.46927	7721.1
74.46988	7102.3
74.47049	4786.3
75.02156	15652.4
75.02218	16821.3
75.0228	10973.5
75.02383	14242.8
75.02444	106171.5
75.02505	271167.4
75.02567	448126.7
75.02629	494770.5
75.02691	337766.4
75.02753	177939.4
75.02814	59337.8
75.02876	25626.1
75.02937	18523.1
75.02999	11955.7
75.03061	9181.8
75.03122	567.6
76.0238	3164.5
76.02443	23027.6
76.02506	46051.1
76.02569	65234.7
76.02632	53179.0
76.02695	31189.6
76.02757	11670.1
76.02821	10068.8
76.02883	20252.2
76.02946	30401.4
76.03009	30261.4
76.03072	19928.0
76.03135	7635.2
76.03197	2434.6
77.0209	3457.5
77.02155	18669.3
77.02219	34162.7
77.02283	45479.3
77.02347	34886.8
77.02411	19915.4
77.02475	6440.6
77.02539	2977.3
81.06713	914.0
81.06782	6417.9
81.06851	23270.9
81.06921	43911.1
81.0699	63126.9
81.07059	55229.9
81.07128	33324.5
81.07198	13316.2
81.07267	2967.8
85.09969	3542.2
85.10043	6972.2
85.10118	8466.0
85.10192	6741.4
85.10267	3184.1
91.05254	3308.9
91.05336	6108.0
91.05418	7503.4
91.05501	6084.0
91.05583	2689.4
93.03081	366.1
93.03165	10475.4
93.03251	16888.3
93.03336	30204.3
93.03421	95650.0
93.03506	303773.9
93.03591	555615.1
93.03677	780481.6
93.03761	670553.2
93.03847	405575.6
93.03931	160919.8
93.04017	41117.0
93.04102	12378.6
93.04187	11746.7
93.04272	5522.3
93.04353	8276.6
93.04438	4928.1
94.03305	6465.7
94.03391	37371.2
94.03478	69600.2
94.03564	95067.7
94.03651	75552.6
94.03738	45765.0
94.03824	23239.4
94.03911	4076.4
94.04066	9201.2
94.04152	16091.9
94.04239	4632.6
95.03039	2638.6
95.03127	10901.5
95.03215	31838.6
95.03303	54710.8
95.03391	69776.0
95.03478	52857.7
95.03566	30138.9
95.03654	8278.9
95.03742	724.5
97.11656	3147.0
97.11747	6652.9
97.11838	8370.6
97.11929	6714.9
97.12019	3060.3
99.07846	4742.8
99.0794	10141.1
99.08034	14269.7
99.08127	14048.2
99.08221	9847.6
99.08315	4712.7
102.45318	2891.8
102.45416	6166.7
102.45515	8574.8
102.45613	8297.6
102.45712	5402.4
111.04484	4466.9
111.04594	8409.8
111.04706	11044.9
111.04816	10273.9
111.04928	6326.8
111.05038	1882.7
116.04821	2360.6
116.0494	5660.6
116.05058	17716.3
116.05177	30749.6
116.05296	38677.7
116.05415	29084.3
116.05533	16432.3
116.05651	4481.1
116.0577	2804.5
116.74501	2870.7
116.7462	6492.7
116.7474	8606.6
116.7486	7608.3
116.74979	4393.7
117.06392	9059.0
117.06512	15311.7
117.06632	52077.1
117.06753	63998.9
117.06873	182064.3
117.06993	657154.9
117.07113	1750930.4
117.07233	2930319.5
117.07353	3559443.0
117.07474	2617331.5
117.07594	1472622.8
117.07714	465958.1
117.07834	131744.7
117.07954	61259.7
117.08074	48348.4
117.08195	14303.5
117.08315	1655.2
117.38052	3957.8
117.38172	7664.4
117.38293	9287.5
117.38414	7562.8
117.38535	3908.2
118.06989	59770.3
118.07111	212484.2
118.07233	348222.1
118.07354	437601.0
118.07476	447825.9
118.07597	472709.8
118.07719	430994.2
118.07841	277060.6
118.07963	111890.0
119.063	5275.0
119.06424	6033.6
119.06547	18865.2
119.0667	81621.3
119.06794	216608.3
119.06917	361725.7
119.0704	417459.5
119.07163	294183.5
119.07287	158072.0
119.0741	53577.0
119.07533	33453.9
119.07665	43050.9
119.07788	48917.4
119.07912	39375.5
119.08035	20105.9
119.08158	1334.7
120.07004	3090.1
120.07129	7753.4
120.07254	17446.1
120.07378	23378.7
120.07504	18978.3
120.07628	8584.2
120.07753	3572.8
125.09445	5944.0
125.09578	8802.5
125.09711	9424.7
125.09843	7548.8
125.09976	4469.3
135.07697	1476.7
135.07845	9378.8
135.07994	40696.0
135.08144	90666.8
135.08292	144592.1
135.08441	153386.5
135.08589	102905.3
135.08739	53055.9
135.08888	16271.1
135.09036	5003.3
135.09186	2270.8
136.08047	3095.1
136.08199	6148.2
136.08348	9933.8
136.08499	22513.8
136.0865	24880.4
136.08801	22585.0
136.08951	10385.5
136.09102	6050.7
136.09253	2786.3
137.07666	2393.9
137.07817	7564.2
137.0797	13807.8
137.08122	16747.6
137.08275	14131.2
137.08426	8171.6
137.08578	2958.9
151.09354	6076.4
151.09531	10618.8
151.09706	12238.7
151.09883	9558.7
151.10059	4686.8
156.10515	3013.7
156.10701	6568.1
156.10886	9224.4
156.1107	9037.8
156.11255	6090.5
158.09607	5175.0
158.09796	10057.4
158.09984	12801.1
158.10173	11511.6
158.10361	7273.6
158.1055	3016.6
160.28111	4111.0
160.28304	7162.8
160.28496	8468.3
160.28688	7290.1
160.2888	4489.7
173.10944	359.0
173.11159	7962.5
173.11375	26457.5
173.11591	46357.0
173.11807	58697.6
173.12022	44048.9
173.12239	25104.3
173.12456	7906.8
173.12671	1954.4
174.11647	5904.2
174.11865	9433.0
174.12083	10650.2
174.123	8807.2
174.12518	5069.8
186.21687	5212.0
186.21928	10698.8
186.22169	13887.1
186.22411	12344.0
186.22652	7460.2
186.22893	2763.6
189.10626	5059.0
189.10872	11547.3
189.11119	17284.1
189.11366	18136.7
189.11612	13201.2
189.11859	6228.5
195.13193	3231.1
195.13452	8196.2
195.1371	13164.8
195.13969	19602.7
195.14227	10636.4
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195.14745	1659.9
207.13277	3252.4
207.13559	6968.1
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207.14407	3550.3
213.14175	3423.6
213.1447	8653.7
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213.1506	14511.8
213.15356	11128.8
213.15651	5666.6
230.19936	6658.2
230.20267	29623.2
230.20598	80535.3
230.20929	135736.9
230.2126	166243.9
230.21591	123478.8
230.21924	70131.8
230.22255	22831.3
230.22586	5916.1
230.22917	815.6
231.20296	2817.2
231.2063	16771.5
231.20963	40314.2
231.21297	65852.2
231.21629	72425.2
231.21964	49539.7
231.22296	25811.0
231.2263	7394.2
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233.52463	4426.8
233.52802	6953.1
233.5314	8196.3
233.53479	7140.0
233.53818	4237.8
257.1846	4489.1
257.18851	8701.8
257.19244	10549.8
257.19635	8602.3
257.20026	4407.8
266.04926	4597.3
266.05338	11084.7
266.0575	17978.0
266.06161	20730.7
266.06573	17253.3
266.06982	10120.7
266.07394	4014.7
275.18463	1170.9
275.18896	8215.7
275.1933	26891.3
275.19763	46499.6
275.20193	57010.1
275.20627	41337.8
275.2106	22509.2
275.21494	6155.4
275.21927	1368.8
276.18814	2470.1
276.19247	5587.4
276.19684	16374.2
276.2012	28252.4
276.20554	32657.2
276.2099	22219.9
276.21426	11072.5
276.2186	2375.5
281.15182	6524.9
281.15631	10267.7
281.16077	11118.8
281.16525	8469.0
281.16971	4239.5
284.04984	1685.3
284.05438	6385.8
284.05893	23255.0
284.06348	58522.8
284.06799	96645.0
284.07254	113463.5
284.07709	81062.5
284.08163	43636.4
284.08618	11622.0
284.09073	1739.1
285.05994	2587.2
285.06448	8184.1
285.06906	15611.8
285.07364	20232.3
285.07819	18643.0
285.08276	12049.1
285.08731	5033.7
286.15411	2047.7
286.15869	5230.5
286.1633	17697.3
286.16788	32133.3
286.17249	27874.1
286.17706	14726.7
286.18167	7328.9
286.18625	11466.9
286.19086	2610.9
286.19537	11844.7
286.19995	18360.8
286.20456	70258.6
286.20914	255761.7
286.21375	530974.3
286.21832	825249.0
286.22293	822821.0
286.22751	531023.6
286.23212	257266.2
286.23669	74747.8
286.2413	26544.2
286.24588	21570.6
286.25049	14309.3
286.25507	13929.4
286.25967	1501.2
287.19916	2444.6
287.2038	21631.1
287.2084	93979.7
287.21301	293738.6
287.21765	520188.3
287.22226	711991.2
287.22687	599705.6
287.23148	364294.2
287.23611	146131.8
287.24072	39801.4
287.24533	9547.2
287.24997	6255.5
287.25458	2365.4
288.20239	14237.8
288.20703	58798.0
288.21167	119874.5
288.21631	183721.6
288.22098	193575.0
288.22562	136798.7
288.23026	78137.7
288.23489	29357.4
288.23953	6043.1
289.20398	2029.6
289.20865	5953.7
289.21329	17318.8
289.21796	27228.9
289.22263	30183.1
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289.23196	11914.5
289.23663	3527.6
293.19601	3053.7
293.20078	8648.3
293.20557	17904.0
293.21033	27455.1
293.21509	25911.1
293.21985	15938.5
293.22461	6695.3
293.22937	2204.5
294.2034	6370.3
294.20819	12141.2
294.21298	15584.4
294.21774	14120.1
294.22253	8840.8
294.22733	3353.5
304.16089	3515.5
304.16589	6765.6
304.17093	28031.9
304.17596	48341.8
304.181	31383.0
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304.19107	13894.4
304.2012	8009.5
304.20624	18476.0
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304.21628	276703.4
304.22131	814586.6
304.22635	1388834.1
304.23138	1779926.9
304.23642	1367826.8
304.24146	799251.8
304.24649	263624.0
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304.2616	14968.6
305.19495	3479.5
305.20001	10271.1
305.20508	21483.7
305.21011	34018.6
305.21518	121370.1
305.22025	427031.2
305.22528	935781.2
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305.24551	570172.3
305.25058	169963.3
305.25565	43895.8
305.26071	20455.1
305.26575	12578.6
305.27081	1026.5
306.11743	5910.7
306.12253	12301.7
306.12759	17252.7
306.13269	17245.2
306.13776	12366.7
306.14285	6113.1
306.20892	7739.5
306.21402	50668.1
306.21909	153889.4
306.22418	281032.2
306.22925	406715.2
306.23434	390994.5
306.23944	258092.1
306.24451	131749.6
306.2496	39546.2
306.25467	376.8
307.06964	2801.0
307.07474	7708.6
307.07983	17785.1
307.08493	28610.2
307.09006	29296.4
307.09515	18846.9
307.10025	9165.9
307.10538	3115.7
307.21259	2784.9
307.21771	12383.9
307.22281	34765.2
307.22794	58855.1
307.23303	77328.7
307.23813	64037.8
307.24326	39011.4
307.24835	15571.8
307.25345	3082.9
308.12747	5375.4
308.1326	23327.0
308.13773	42209.0
308.14288	56550.0
308.14801	44737.2
308.15314	26122.8
308.15826	9040.8
308.16339	2190.7
315.12015	4008.1
315.12546	9893.2
315.13077	15332.7
315.13605	16344.3
315.14136	12145.3
315.14667	5895.8
326.14001	6223.1
326.1456	12755.0
326.15121	18096.5
326.1568	18684.5
326.16238	14061.7
326.16797	7385.6
328.23404	4473.5
328.23969	6220.5
328.24533	24371.4
328.25095	92636.4
328.25659	268752.4
328.26224	456806.2
328.26788	581754.3
328.27353	444780.4
328.27917	258288.2
328.28479	83412.4
328.29044	20277.7
328.29608	5013.8
329.23483	6454.5
329.24051	12304.4
329.24619	25946.6
329.25183	86511.0
329.25751	275182.4
329.26318	510518.2
329.26883	731515.4
329.27451	650832.9
329.28018	400814.0
329.28583	169489.3
329.2915	44375.3
329.29718	12382.0
329.30286	11001.5
329.3085	6780.1
329.31384	12024.9
329.31949	2020.5
330.18848	6850.6
330.19418	10665.3
330.19986	11738.8
330.20557	9356.7
330.21124	5094.3
330.24591	11073.0
330.25159	41418.6
330.25729	104221.6
330.263	171846.9
330.26868	217951.8
330.27438	176245.6
330.28006	106729.0
330.28577	41606.3
330.29144	8096.1
331.24954	781.4
331.25528	7579.6
331.26099	19863.3
331.26669	33114.1
331.27243	39230.2
331.27814	28749.3
331.28387	16185.6
331.28958	5346.9
331.29532	1975.7
339.18939	3973.2
339.19531	8888.7
339.20123	11640.7
339.20715	10368.7
339.21307	6347.6
346.24777	1568.5
346.25388	6462.6
346.26001	26320.4
346.26611	74730.0
346.27222	126375.4
346.27832	156519.9
346.28445	116982.9
346.29056	66549.9
346.29666	21651.6
346.3028	7208.2
346.3089	4917.8
347.24634	2795.0
347.2525	5201.8
347.25864	15940.9
347.26477	53570.6
347.2709	112378.0
347.27704	174931.6
347.28317	179292.9
347.28931	117360.1
347.29544	57944.1
347.30161	15951.6
347.30774	3133.8
348.1933	3560.6
348.19946	14496.4
348.20563	26997.0
348.21179	37708.6
348.21796	31247.5
348.22412	17985.7
348.23029	8517.5
348.23645	4644.3
348.26727	5603.2
348.27344	30509.8
348.2796	52561.6
348.28577	50961.4
348.29193	40545.2
348.2981	29614.7
348.30414	59359.7
348.3103	201239.7
348.31647	452956.6
348.32263	726473.6
348.3288	793423.1
348.33496	538156.4
348.34113	278402.5
348.34729	79597.0
348.35345	21004.4
348.35962	13010.7
348.36578	9475.4
348.37198	3405.8
349.18762	4492.3
349.19382	10296.1
349.20001	14030.0
349.20618	12884.7
349.21237	7748.0
349.21857	2355.6
349.27429	5040.9
349.28049	8492.5
349.28665	15286.4
349.29285	7692.4
349.29904	5595.8
349.30533	7373.7
349.31152	24980.0
349.31772	75593.3
349.32391	130578.6
349.33011	171685.3
349.33627	135231.7
349.34247	79190.8
349.34866	26501.7
349.35486	5835.7
349.36105	493.7
350.19266	3332.0
350.19888	5981.9
350.20511	10857.9
350.21133	34795.4
350.21753	110862.7
350.22375	203517.7
350.22998	287559.7
350.23618	249911.1
350.2424	151719.6
350.24863	61443.4
350.25485	15052.9
350.26105	2303.7
350.31677	4007.9
350.323	9759.4
350.32919	14560.7
350.33542	15438.8
350.34164	11754.0
350.34787	6005.7
367.15143	4318.9
367.15811	12546.8
367.16479	41920.7
367.17145	80963.0
367.17813	119029.4
367.18481	108682.3
367.19147	66827.9
367.19815	27894.6
367.20483	6264.4
367.21149	1533.1
368.16046	2646.3
368.16718	6833.0
368.17389	15959.6
368.18057	23686.5
368.18729	21416.7
368.19397	13090.3
368.20068	4210.2
385.16351	2104.2
385.17068	5825.5
385.17786	14845.3
385.185	23501.9
385.19217	24210.4
385.19934	15981.5
385.20651	6635.2
385.21368	2470.7
386.17642	4697.4
386.18362	8363.9
386.19083	9955.7
386.19803	8210.9
386.20523	4408.7
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GNU
PEPMASS=348.328094
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -86.9824; sirius atomic difference: -6C, 1H, -1O; buddy atomic difference: -3C, -1H, 1N, -4O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GNU
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GNU
SCANS=341
ADDUCT=[M+H]+
EXACTMASS=347.32079448
FORMULA=N/A
SPLASH=splash10-0bua-1579000000-ecefffdc8be5e29cb9c0
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
71.16783	168.0
81.07093	196.0
85.09925	520.0
93.03428	252.0
97.07671	348.0
107.05059	420.0
108.37982	172.0
109.0994	672.0
113.13271	260.0
123.11646	248.0
129.2162	212.0
143.08244	216.0
145.10835	288.0
149.05968	292.0
165.05846	288.0
165.16063	228.0
173.51285	252.0
173.54166	188.0
177.12671	120.0
185.85652	140.0
186.12492	216.0
189.11189	164.0
195.12108	164.0
202.0909	184.0
213.00697	252.0
221.22572	260.0
223.11292	376.0
224.18933	176.0
230.13718	1048.0
237.23503	184.0
239.1095	92.0
239.23712	588.0
240.23586	172.0
249.01262	128.0
259.21271	216.0
264.24893	156.0
265.16422	224.0
267.02878	164.0
275.26102	136.0
278.17099	168.0
279.15656	152.0
281.10294	124.0
286.30612	220.0
288.06464	168.0
289.02701	164.0
289.19717	312.0
289.30081	176.0
290.16238	516.0
292.14456	132.0
303.07697	112.0
307.21774	412.0
308.26935	100.0
311.71683	132.0
313.2793	1356.0
313.54453	92.0
314.28281	288.0
314.32294	220.0
328.26498	144.0
329.18765	180.0
329.27783	212.0
330.32477	112.0
331.02603	76.0
331.2865	152.0
333.29037	148.0
346.3316	228.0
347.04224	172.0
347.26819	216.0
347.29782	160.0
348.16153	100.0
348.19119	196.0
348.23203	180.0
348.78867	148.0
349.06717	156.0
349.16003	196.0
349.20859	564.0
349.24207	500.0
349.36435	128.0
350.07812	244.0
350.1153	144.0
350.22839	352.0
350.41666	232.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GNV
PEPMASS=348.328461
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -86.982; sirius atomic difference: -9C, -1H, 5N, -3O; buddy atomic difference: -3C, -1H, 1N, -4O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GNV
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GNV
SCANS=342
ADDUCT=[M+H]+
EXACTMASS=347.32116069
FORMULA=N/A
SPLASH=splash10-03ds-1369000000-8e15f0ed81222b14cc2e
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
77.00472	96.0
77.5762	212.0
77.6515	208.0
85.10046	324.0
92.52303	248.0
97.97802	164.0
107.0676	284.0
109.09911	96.0
137.00635	124.0
139.07332	132.0
140.72624	256.0
147.08337	216.0
147.10991	240.0
151.10298	468.0
155.06264	248.0
175.14799	152.0
179.05528	164.0
181.11203	176.0
195.12938	180.0
198.15109	120.0
198.41142	148.0
210.16165	104.0
221.22568	304.0
223.13687	204.0
224.10596	248.0
227.22357	192.0
230.13797	332.0
230.24506	84.0
232.06146	188.0
234.08875	244.0
237.2258	184.0
238.33545	120.0
239.23543	1140.0
248.15056	440.0
251.86903	160.0
253.08511	192.0
290.11618	168.0
290.15848	520.0
290.22116	184.0
291.16339	148.0
297.116	136.0
299.09982	156.0
302.19507	176.0
308.20645	160.0
309.04504	156.0
309.15994	204.0
313.28027	1352.0
314.27521	340.0
319.53568	100.0
326.84741	116.0
328.04886	152.0
329.27777	408.0
330.23077	252.0
330.2908	464.0
330.31747	136.0
330.64993	88.0
331.29019	236.0
347.29999	248.0
348.12808	196.0
348.18372	248.0
348.2468	192.0
348.31064	344.0
349.22913	868.0
349.30154	340.0
349.62921	304.0
350.20825	196.0
350.93777	120.0
351.55621	84.0
400.9473	84.0
506.76782	92.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GNW
PEPMASS=348.329064
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=27.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -86.9814; sirius atomic difference: -6C, 1F, 1N, -3O; buddy atomic difference: -3C, -1H, 1N, -4O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GNW
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GNW
SCANS=343
ADDUCT=[M+H]+
EXACTMASS=347.3217639
FORMULA=N/A
SPLASH=splash10-066s-0029000000-717c6ef2e9d35231d5b1
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
89.05975	25.0
123.12437	29.0
151.09888	15.0
155.30807	11.0
188.63644	39.0
193.121	21.0
203.64622	33.0
211.13863	21.0
213.14223	32.0
215.10197	12.0
221.15256	50.0
222.00511	19.0
227.07805	11.0
236.28812	11.0
242.14619	49.0
247.10469	12.0
253.14279	24.0
262.10663	26.0
279.0278	23.0
287.13062	12.0
297.32532	11.0
299.16501	11.0
299.32025	19.0
302.17993	17.0
302.90866	31.0
303.1655	17.0
305.16284	17.0
305.23993	23.0
306.25293	26.0
307.23563	22.0
308.26904	19.0
311.19598	33.0
325.21823	15.0
325.7706	13.0
327.00311	25.0
329.28714	27.0
329.3287	16.0
330.26929	13.0
330.31512	20.0
333.90305	20.0
335.76468	20.0
340.02261	28.0
343.9921	27.0
345.16852	26.0
346.27911	29.0
347.20959	15.0
347.29556	35.0
349.20477	74.0
349.27176	36.0
350.25244	29.0
350.27966	23.0
351.17966	18.0
351.20688	35.0
351.26898	40.0
351.3118	29.0
359.27808	85.0
359.78754	48.0
363.17072	25.0
365.30106	29.0
368.28735	182.0
368.78613	23.0
368.83829	34.0
369.28256	18.0
406.97049	21.0
408.27725	26.0
1495.45569	14.0
1791.42871	14.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GNX
PEPMASS=348.329163
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -86.9813; buddy atomic difference: -3C, -1H, 1N, -4O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GNX
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GNX
SCANS=344
ADDUCT=[M+H]+
EXACTMASS=347.32186260000003
FORMULA=N/A
SPLASH=splash10-03ed-2489000000-aadfd2d2a42a99393f3f
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
72.08994	248.0
79.00609	256.0
81.06716	212.0
85.10196	188.0
95.018	512.0
102.27133	144.0
107.83092	228.0
109.10014	524.0
114.66303	252.0
116.0722	272.0
116.99062	176.0
127.07433	212.0
142.69987	136.0
147.12187	224.0
150.09276	104.0
161.05727	200.0
171.03346	212.0
171.12967	212.0
179.17148	144.0
188.95772	144.0
189.15451	224.0
201.17772	240.0
208.20789	232.0
213.12714	204.0
213.51909	188.0
225.09308	224.0
228.12738	208.0
228.20845	184.0
230.13846	568.0
233.09917	204.0
235.11264	196.0
235.20714	212.0
239.23708	748.0
241.11858	232.0
248.1591	416.0
250.98387	128.0
257.23578	184.0
269.13486	224.0
285.19043	160.0
290.16934	900.0
291.15985	116.0
295.1514	388.0
304.26126	188.0
304.78506	168.0
313.27563	1084.0
314.26788	528.0
315.28479	192.0
329.28778	156.0
330.36722	156.0
331.22046	212.0
331.30701	704.0
332.28857	156.0
334.15372	164.0
337.09259	148.0
346.08258	152.0
346.3082	224.0
347.17065	96.0
347.29291	132.0
347.34106	212.0
348.21222	132.0
349.2442	160.0
349.28259	192.0
349.31015	240.0
350.17355	152.0
350.22531	368.0
351.23212	168.0
351.31274	88.0
357.78812	76.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GNY
PEPMASS=348.329324
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=27.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -86.9812; sirius atomic difference: -3C, -1H, 1N, -4O; buddy atomic difference: -3C, -1H, 1N, -4O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GNY
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GNY
SCANS=345
ADDUCT=[M+H]+
EXACTMASS=347.32202367
FORMULA=N/A
SPLASH=splash10-066v-0019000000-61be8ecdbe6baa216f1d
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
81.00459	27.0
95.08558	24.0
133.0863	20.0
177.06842	22.0
221.07881	16.0
233.14062	22.0
241.24004	19.0
242.12048	25.0
249.02316	18.0
293.0939	34.0
329.27911	23.0
333.17661	38.0
334.11664	27.0
342.10477	29.0
346.30609	25.0
347.17447	26.0
347.2952	20.0
348.16388	20.0
348.19794	19.0
349.18063	74.0
349.27036	36.0
350.2034	16.0
350.28308	52.0
351.10721	23.0
359.28354	122.0
359.7944	19.0
360.42139	21.0
368.25766	58.0
368.29437	33.0
369.33035	35.0
387.26239	22.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GNZ
PEPMASS=348.329468
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -86.981; sirius atomic difference: -6C, 1H, -1O; buddy atomic difference: -3C, -1H, 1N, -4O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GNZ
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GNZ
SCANS=346
ADDUCT=[M+H]+
EXACTMASS=347.32216777
FORMULA=N/A
SPLASH=splash10-03dv-2289000000-c08e10f2b90b13244e51
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
71.08739	348.0
77.00484	232.0
77.74276	280.0
81.0693	216.0
82.07113	188.0
83.08626	592.0
89.05909	224.0
90.01088	276.0
95.08205	244.0
97.09888	280.0
101.97544	188.0
111.07697	224.0
125.94114	128.0
126.36983	152.0
137.0981	236.0
137.13303	248.0
139.1142	124.0
143.12631	192.0
147.07971	192.0
157.08797	284.0
158.30618	172.0
161.10223	184.0
161.95621	200.0
178.11124	164.0
179.13943	132.0
186.15652	236.0
187.14783	204.0
202.7123	220.0
205.10243	212.0
205.60381	192.0
215.0712	188.0
226.16354	172.0
229.00652	172.0
230.01239	292.0
230.13914	896.0
230.19031	136.0
239.10602	160.0
239.24161	3324.0
240.2417	876.0
242.54881	116.0
243.1219	172.0
243.21181	84.0
248.15982	152.0
249.09705	160.0
252.27597	120.0
253.338	80.0
257.2543	188.0
258.24686	248.0
263.08676	76.0
279.10681	244.0
281.16968	160.0
282.89566	280.0
285.18393	252.0
286.14822	140.0
290.16779	1172.0
291.15009	180.0
299.26523	264.0
305.12262	168.0
306.12698	192.0
308.01505	208.0
310.858	164.0
313.21234	376.0
313.27585	3772.0
328.26208	156.0
329.28082	420.0
330.31464	164.0
330.99783	232.0
331.21487	228.0
331.2764	176.0
332.2504	180.0
332.28299	136.0
346.32373	596.0
347.22467	244.0
347.29877	204.0
347.37659	176.0
348.13281	148.0
348.19958	172.0
348.32944	148.0
349.06073	180.0
349.22818	536.0
349.29102	184.0
349.34363	824.0
350.04935	248.0
350.13861	144.0
350.22791	92.0
350.27628	288.0
351.17349	252.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GO0
PEPMASS=348.329626
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=27.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -86.9809; buddy atomic difference: -13C, -5H, 11N); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GO0
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GO0
SCANS=347
ADDUCT=[M+H]+
EXACTMASS=347.32232553
FORMULA=N/A
SPLASH=splash10-0hft-0039000000-92a901b59260842bb67f
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
95.01688	35.0
146.01335	17.0
182.14671	30.0
185.04639	25.0
198.97276	17.0
203.14621	39.0
205.00722	21.0
212.13576	63.0
212.85211	23.0
212.99083	17.0
218.13109	20.0
222.65779	28.0
225.08415	19.0
233.14641	29.0
239.22731	26.0
243.1445	16.0
251.91745	17.0
256.10394	18.0
275.07861	27.0
291.08719	20.0
305.14972	21.0
307.9798	30.0
317.09085	24.0
318.10971	25.0
319.07101	32.0
319.15488	33.0
319.18259	24.0
326.55603	21.0
329.284	17.0
338.224	14.0
345.22366	28.0
345.27502	33.0
347.23337	50.0
347.28876	36.0
348.26791	29.0
348.32791	20.0
349.29654	20.0
350.20023	25.0
350.28165	36.0
350.34659	34.0
354.29315	32.0
354.31879	20.0
359.28439	31.0
359.41464	26.0
359.78812	19.0
363.62875	37.0
368.22345	23.0
368.28812	42.0
368.50009	20.0
368.78607	57.0
369.29434	19.0
372.21603	23.0
373.18512	30.0
387.26254	13.0
388.30597	25.0
401.30069	36.0
531.18225	24.0
637.4516	19.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GO1
PEPMASS=348.329799
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=27.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -86.9807; sirius atomic difference: -6C, 1F, 1N, -3O; buddy atomic difference: -13C, -5H, 11N); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GO1
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GO1
SCANS=348
ADDUCT=[M+H]+
EXACTMASS=347.32249903
FORMULA=N/A
SPLASH=splash10-0fdn-0149000000-af681cbfd244f13b4bbc
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
97.04488	19.0
131.08011	11.0
158.96397	21.0
169.57443	37.0
195.05971	22.0
212.0341	17.0
212.15315	26.0
213.05682	12.0
217.03532	25.0
223.13133	37.0
224.13632	38.0
235.17078	20.0
236.12373	27.0
242.14755	49.0
251.15074	30.0
257.23203	22.0
261.19128	31.0
288.24368	23.0
291.12866	24.0
306.72513	25.0
307.14417	17.0
307.26392	16.0
307.66617	19.0
307.92941	14.0
308.13016	13.0
323.99173	24.0
329.28656	14.0
330.33228	21.0
331.27692	22.0
335.2645	40.0
346.12909	16.0
347.29007	18.0
349.07312	19.0
349.16519	34.0
349.19629	59.0
349.22754	30.0
349.28888	15.0
350.18423	39.0
350.24561	23.0
350.28381	20.0
351.22482	16.0
351.31113	22.0
352.33508	20.0
359.29272	21.0
359.49768	26.0
360.02643	25.0
360.26004	27.0
368.28516	17.0
368.78793	12.0
369.29385	30.0
377.17819	21.0
401.21719	18.0
405.11703	22.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GO2
PEPMASS=348.329989
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=38.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -86.9805; sirius atomic difference: -6C, 1H, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GO2
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GO2
SCANS=349
ADDUCT=[M+H]+
EXACTMASS=347.32268855
FORMULA=N/A
SPLASH=splash10-002b-1649000000-77b75b02ec1a6290decc
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
93.06833	48.0
95.01735	66.0
107.92784	23.0
108.04342	23.0
111.11812	37.0
137.0097	30.0
147.08058	46.0
151.09897	33.0
165.1324	35.0
169.08199	30.0
188.94798	29.0
190.99907	29.0
199.11197	37.0
199.16106	28.0
200.17596	34.0
206.06462	30.0
214.92638	21.0
217.09232	38.0
223.09331	35.0
228.9727	36.0
252.04453	21.0
263.87766	26.0
265.8342	33.0
285.97128	22.0
304.30109	35.0
311.89285	33.0
316.85052	27.0
320.01266	28.0
328.28113	59.0
329.28488	43.0
333.29947	26.0
344.79843	22.0
347.29486	42.0
347.60675	19.0
348.04718	26.0
349.14758	18.0
349.1947	29.0
349.26279	29.0
351.18491	72.0
367.95456	31.0
581.41949	14.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GO3
PEPMASS=348.330933
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -86.9796); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GO3
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GO3
SCANS=350
ADDUCT=[M+H]+
EXACTMASS=347.32363262
FORMULA=N/A
SPLASH=splash10-0il1-2469000000-933a48876f59ea9bae1c
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
75.04021	272.0
82.64738	120.0
85.10141	284.0
87.75514	136.0
90.09077	84.0
93.67865	120.0
95.0148	188.0
95.09814	260.0
97.09747	340.0
101.71513	220.0
109.10213	296.0
133.08711	136.0
139.02031	200.0
150.79112	180.0
151.14528	196.0
151.16646	420.0
155.17491	188.0
158.11568	176.0
171.01936	168.0
178.3094	212.0
185.12086	272.0
187.45966	236.0
199.11	124.0
219.01437	112.0
223.52075	136.0
227.19124	160.0
229.69402	152.0
230.13817	548.0
231.13939	112.0
232.0742	240.0
239.22687	464.0
240.24565	108.0
240.77899	104.0
248.14185	220.0
257.24539	184.0
257.26773	140.0
262.14023	220.0
267.08768	208.0
277.15445	152.0
290.16339	380.0
291.11966	224.0
297.23627	136.0
302.25067	196.0
311.19781	148.0
313.27167	1168.0
313.32654	176.0
314.33371	144.0
316.03476	152.0
329.28159	332.0
330.18762	144.0
330.32556	304.0
331.14914	240.0
331.28696	484.0
333.22156	196.0
347.26453	184.0
347.29785	256.0
349.08206	148.0
349.17493	140.0
349.22208	472.0
349.27432	316.0
350.23849	460.0
478.1665	76.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GO4
PEPMASS=348.331665
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -86.9788; sirius atomic difference: -6C, 1H, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GO4
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GO4
SCANS=351
ADDUCT=[M+H]+
EXACTMASS=347.32436504000003
FORMULA=N/A
SPLASH=splash10-03dr-3579000000-f7a89b257666efca14d9
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
71.29823	224.0
77.10887	220.0
80.19386	304.0
81.06866	1344.0
83.08368	216.0
83.56635	208.0
85.10225	492.0
88.96426	236.0
90.05317	280.0
95.01877	268.0
95.08488	232.0
97.09951	192.0
100.29671	236.0
102.87364	116.0
107.08704	364.0
107.46793	184.0
109.10155	820.0
110.10239	440.0
111.06258	220.0
113.13355	216.0
115.02316	180.0
115.10632	212.0
117.09184	232.0
123.11718	212.0
127.14632	280.0
129.08356	180.0
135.11946	228.0
150.13715	224.0
151.09348	180.0
155.67995	120.0
159.11905	220.0
164.08192	200.0
164.89265	192.0
165.17102	244.0
167.05667	244.0
177.00237	192.0
183.17506	264.0
204.19275	184.0
207.1004	232.0
210.79274	140.0
221.18953	204.0
221.21664	600.0
222.18993	172.0
223.20447	168.0
223.61449	156.0
227.20181	164.0
227.23778	212.0
230.13428	744.0
239.23579	3472.0
239.26834	248.0
239.42827	216.0
239.49901	96.0
241.24208	320.0
248.04309	208.0
248.1339	132.0
257.20535	180.0
257.2468	392.0
286.34464	192.0
290.15497	464.0
291.17169	108.0
294.24954	140.0
295.12656	224.0
303.20285	140.0
304.23175	212.0
308.20425	192.0
309.38495	160.0
311.16373	240.0
313.2753	4128.0
314.28076	1100.0
329.28241	156.0
330.28595	312.0
330.35098	184.0
331.16443	504.0
331.24039	124.0
331.28018	196.0
331.30914	124.0
331.33807	308.0
331.491	100.0
332.3194	152.0
332.35565	220.0
333.30582	164.0
334.2312	304.0
347.30002	224.0
347.36893	252.0
348.15482	160.0
348.32175	160.0
349.18298	188.0
349.22385	304.0
349.3056	148.0
350.08621	200.0
350.30569	168.0
352.35873	96.0
630.17712	148.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GO5
PEPMASS=348.335083
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -86.9754; sirius atomic difference: -9C, -1H, 5N, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GO5
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GO5
SCANS=352
ADDUCT=[M+H]+
EXACTMASS=347.32778301
FORMULA=N/A
SPLASH=splash10-01qc-2359000000-75108a769b97e04ced24
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
76.02467	308.0
90.97675	328.0
95.03329	240.0
103.89751	228.0
123.0537	200.0
130.06865	156.0
163.63603	236.0
179.08693	252.0
189.33586	216.0
214.22116	164.0
220.4485	212.0
221.22839	200.0
227.1424	156.0
230.0005	248.0
239.26593	176.0
240.2509	260.0
244.22658	244.0
257.20941	184.0
257.23489	176.0
270.58072	212.0
293.96442	80.0
297.25577	168.0
312.28122	164.0
313.27255	596.0
314.27969	216.0
315.95941	200.0
329.28394	148.0
330.32858	432.0
331.24921	164.0
331.30557	492.0
333.21304	176.0
347.17801	204.0
347.28912	176.0
348.17136	144.0
348.29749	336.0
349.18845	204.0
349.29617	176.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GO6
PEPMASS=349.140381
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=10.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -86.1701; sirius atomic difference: -9C, -22H, 2N, 1O; buddy atomic difference: -9C, -22H, 2N, 1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GO6
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GO6
SCANS=353
ADDUCT=[M+H]+
EXACTMASS=348.133080859375
FORMULA=N/A
SPLASH=splash10-0002-0219000000-18c992323f751a291605
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
55.54718	985.0
55.54758	1748.5
55.54797	2133.3
55.54836	1826.1
55.54876	996.9
56.89087	1120.1
56.89127	1762.0
56.89168	2120.9
56.89209	2072.2
56.89249	1651.5
59.91833	1650.8
59.91877	2303.4
59.91921	2384.0
59.91965	1905.9
59.92009	1139.1
62.49938	1053.7
62.49985	1859.8
62.50032	2200.2
62.50079	1886.3
62.50126	1139.6
66.41714	902.0
66.41766	1935.3
66.41817	2505.1
66.41868	2179.5
66.4192	1226.9
75.02407	655.2
75.02469	1915.5
75.02531	5227.2
75.02592	8128.2
75.02654	8420.4
75.02715	5560.7
75.02777	2678.7
75.02839	830.1
77.0213	1083.4
77.02194	2283.5
77.02258	3170.5
77.02322	3117.8
77.02386	2130.5
77.02451	871.4
77.4637	1316.9
77.46435	2211.0
77.465	2497.2
77.46564	1927.7
77.46629	896.2
82.51308	979.7
82.51379	1937.1
82.5145	2407.3
82.51521	2100.6
82.51592	1267.7
86.09425	752.1
86.09501	2172.4
86.09576	4121.4
86.09652	5329.3
86.09728	4886.0
86.09804	3119.9
86.09879	1239.6
93.03321	24.3
93.03407	2830.7
93.03491	11195.1
93.03577	20638.8
93.03661	28880.6
93.03747	24324.3
93.03831	14565.7
93.03917	5723.7
93.04002	1550.0
93.04087	276.4
94.03379	1072.1
94.03466	2642.4
94.03552	4205.5
94.03638	7004.1
94.03725	3596.3
94.03812	1833.9
94.03899	533.4
95.03111	1785.1
95.03198	3519.3
95.03286	4705.9
95.03374	4477.0
95.03462	3016.1
95.0355	1318.8
96.84576	1290.5
96.84667	2119.2
96.84757	2521.5
96.84848	2201.2
96.84938	1305.4
97.02505	556.3
97.02596	2052.2
97.02686	6619.7
97.02777	11652.3
97.02868	15336.3
97.02959	12018.5
97.03049	6960.4
97.03139	2149.8
97.0323	358.3
105.03047	1036.8
105.03149	5113.7
105.03252	9895.8
105.03354	14100.1
105.03456	11797.3
105.03558	6905.3
105.0366	2498.3
105.03762	561.5
110.26983	1050.5
110.27093	2037.3
110.27203	2448.9
110.27312	2014.7
110.27422	1070.2
116.06602	265.1
116.06721	2246.4
116.0684	8183.8
116.06958	14983.2
116.07076	20888.7
116.07195	17644.6
116.07314	10494.5
116.07433	3956.3
116.07551	651.8
117.06758	953.9
117.06879	4432.9
117.06998	17284.9
117.07118	44743.3
117.07239	74533.3
117.07359	88578.7
117.07479	64065.6
117.07599	35566.8
117.07719	11005.2
117.07839	2867.3
117.0796	1159.0
117.80998	1322.4
117.8112	2656.4
117.81241	3300.8
117.81362	2772.9
117.81483	1537.4
118.06996	2111.5
118.07118	9336.9
118.0724	16332.8
118.07362	22017.8
118.07483	25444.6
118.07605	29220.6
118.07726	28168.7
118.07848	17684.5
118.0797	7501.1
119.06535	592.5
119.06659	5109.4
119.06783	14562.5
119.06905	24672.5
119.07029	28448.6
119.07152	19990.8
119.07275	10672.6
119.07398	3843.5
119.07522	2510.1
119.07672	2886.1
119.07796	2580.2
119.07919	1636.8
119.08042	597.5
120.07136	1246.8
120.07261	2646.0
120.07386	3369.5
120.0751	2703.5
120.07635	1263.9
120.07885	1122.1
120.0801	2585.2
120.08134	3546.4
120.0826	3267.6
120.08384	2088.4
120.08509	844.3
127.0358	1321.4
127.03716	3205.5
127.03851	4857.6
127.03987	5063.7
127.04123	3675.6
127.04259	1738.7
131.0323	1716.1
131.03372	2686.8
131.03514	2925.8
131.03656	2324.6
131.03798	1315.1
156.0775	1371.4
156.07935	2853.7
156.08121	3880.7
156.08305	3759.2
156.0849	2628.6
156.08675	1260.9
165.02248	1101.5
165.02449	2818.2
165.02649	4951.3
165.0285	6189.1
165.03052	5562.9
165.03253	3468.3
165.03455	1391.8
169.11865	1735.1
169.12074	2707.6
169.12282	3126.4
169.12491	2649.7
169.127	1538.7
181.04388	1157.6
181.0462	2506.7
181.04851	3692.3
181.05081	3934.4
181.05313	3037.8
181.05544	1611.1
193.04695	1568.6
193.0495	2811.0
193.05205	3168.9
193.0546	2409.2
193.05713	1166.3
202.08368	1911.9
202.0864	2872.3
202.08913	3110.1
202.09184	2469.3
202.09457	1346.7
202.95845	1850.2
202.96118	2841.0
202.96393	3056.2
202.96667	2290.9
202.96941	1078.4
211.05295	1032.2
211.05586	2231.5
211.05876	3163.8
211.06168	3155.9
211.06458	2168.3
215.13333	2061.9
215.13632	3932.3
215.13931	5137.5
215.1423	4827.9
215.14531	3245.2
215.1483	1479.6
229.08719	801.9
229.09048	2971.9
229.09377	6489.9
229.09706	10292.1
229.10034	10433.5
229.10364	6652.8
229.10693	3123.5
229.11021	959.8
230.19952	809.5
230.20284	4319.8
230.20615	12483.0
230.20947	21250.3
230.21278	25538.9
230.21609	18347.8
230.21941	9908.3
230.22272	2802.3
230.22603	893.6
231.20663	1427.4
231.20996	2818.8
231.2133	3960.5
231.21663	4127.2
231.21997	3118.1
231.22331	1576.5
233.15627	1111.8
233.15964	2576.8
233.16301	5142.1
233.1664	7159.3
233.16977	5793.4
233.17314	2586.4
233.17653	1061.6
235.09645	1176.1
235.09988	2734.3
235.1033	4649.3
235.10672	5763.7
235.11014	5216.7
235.11356	3331.7
235.11697	1333.1
243.03926	675.7
243.04286	5269.7
243.04645	13287.3
243.05005	21978.9
243.05363	24714.9
243.05724	17292.2
243.06082	9446.6
243.06442	3104.9
243.06802	963.4
243.5475	1688.8
243.5511	3142.8
243.5547	3810.8
243.5583	3200.0
243.56192	1821.6
247.10086	1288.2
247.10455	2469.8
247.10823	3146.2
247.11191	2776.8
247.1156	1597.9
252.052	1937.2
252.0558	3387.1
252.0596	3990.0
252.0634	3362.4
252.06718	2010.0
261.14624	990.8
261.15024	4028.8
261.15424	10245.0
261.15826	17044.1
261.16226	19769.5
261.16626	13842.9
261.17026	7296.7
261.17426	1803.6
271.09644	816.9
271.10068	2500.0
271.10489	4419.7
271.10913	5156.4
271.11337	4135.9
271.11761	2172.6
271.12183	615.2
276.10995	809.1
276.11432	2754.1
276.11865	5548.6
276.12302	8365.5
276.12735	8169.3
276.13171	5172.3
276.13608	1981.8
276.14041	708.3
279.03119	865.2
279.03561	2228.2
279.04004	3475.4
279.04443	3823.4
279.04886	3113.9
279.05328	1849.2
286.21399	1808.8
286.21857	2930.8
286.22318	3140.2
286.22775	2317.2
286.23236	1092.9
287.20398	482.8
287.20859	2970.3
287.2132	9189.0
287.21783	16052.1
287.22244	21678.8
287.22705	18219.6
287.23166	11008.6
287.2363	4347.0
287.24091	816.2
288.2038	694.2
288.20844	1819.2
288.21307	3310.9
288.21771	6984.8
288.22235	4479.8
288.22699	3610.2
288.23163	2340.8
288.23627	1228.5
304.21075	79.0
304.21579	1996.4
304.22083	7556.3
304.22586	13539.1
304.23087	18005.3
304.2359	13938.3
304.24094	7995.3
304.24597	2495.5
304.25101	607.7
305.21002	1049.2
305.21509	6130.9
305.22012	24320.1
305.22519	55954.3
305.23026	90150.0
305.23532	99286.8
305.24036	68397.3
305.24542	36476.1
305.25049	11151.5
305.25555	3000.2
305.26059	1381.2
306.20779	94.9
306.21289	5618.7
306.21799	19043.5
306.22305	33993.1
306.22815	47198.3
306.23322	41917.2
306.23831	26814.0
306.24338	12752.9
306.24847	4184.9
306.25354	574.7
307.0607	4529.6
307.0658	13244.0
307.07089	24796.4
307.07599	36809.3
307.08112	39018.6
307.08621	27689.7
307.09131	15435.1
307.09641	4951.6
307.10153	265.4
307.2179	1290.2
307.22299	2842.7
307.22809	4237.3
307.23322	7096.8
307.23831	3820.4
307.24341	2393.6
307.24854	1136.4
308.06747	850.8
308.0726	2253.9
308.07773	3997.9
308.08289	5157.5
308.08801	4870.4
308.09314	3265.8
308.09827	1431.0
309.00302	1634.4
309.00818	2459.8
309.01334	3234.8
309.01849	4093.2
309.02365	2697.0
309.02881	816.8
309.03241	62.0
309.03757	1883.9
309.04269	8801.6
309.04785	17646.1
309.05301	26596.4
309.05817	24764.4
309.06332	15576.0
309.06848	7174.5
309.07364	2283.1
309.0788	785.1
313.10849	2027.9
313.11374	3904.1
313.11902	5018.0
313.12427	4574.6
313.12952	2987.2
313.13477	1339.3
314.09351	1502.7
314.09879	2552.6
314.10406	2883.2
314.10934	2309.4
314.11462	1292.5
325.05911	720.7
325.0647	1946.6
325.07025	4572.7
325.07581	7472.2
325.08136	7715.0
325.08691	5048.1
325.09247	1820.9
325.09805	550.0
327.04095	549.0
327.04654	2881.1
327.05215	12450.2
327.05777	27045.3
327.06339	42595.4
327.069	43368.0
327.07462	28332.7
327.0802	14038.0
327.08582	4214.7
327.09143	1663.9
327.09705	1629.9
327.10324	4667.9
327.10886	2265.6
328.05362	982.5
328.05927	2389.0
328.06491	3830.8
328.07053	4488.4
328.07617	3942.7
328.08182	2570.8
328.08743	1188.7
329.24573	790.4
329.2514	3110.1
329.25708	11140.2
329.26273	21059.0
329.2684	30228.7
329.27408	26679.2
329.27975	16302.6
329.2854	6699.9
329.29108	1756.2
329.29675	518.6
330.04077	775.0
330.04648	2357.9
330.05215	4634.0
330.05783	6349.4
330.06354	6366.8
330.06921	4710.5
330.07489	2552.0
330.0806	1182.2
330.09198	1882.5
330.09766	2834.2
330.10333	3271.0
330.10904	2839.3
330.11472	1694.1
330.24545	304.4
330.25113	2011.6
330.25684	6769.5
330.26251	12670.7
330.26822	18209.5
330.2739	16627.4
330.2796	10491.2
330.28528	4833.4
330.29099	1201.3
331.04398	796.6
331.04971	1915.6
331.05542	3283.0
331.06113	4223.0
331.06683	5227.4
331.07254	2141.3
331.07828	1241.7
331.1011	1195.7
331.10681	2521.4
331.11252	8753.2
331.11823	27562.9
331.12396	48907.5
331.12967	65463.0
331.13538	52616.1
331.14111	31034.0
331.14682	10849.1
331.15253	2486.8
331.15823	358.0
332.09769	1292.2
332.10342	6032.4
332.10916	10423.7
332.11493	13118.0
332.12067	11178.4
332.1264	9263.9
332.13214	8380.9
332.13788	6133.3
332.14362	2862.4
333.10455	1315.7
333.11029	2794.5
333.11606	3747.9
333.12183	3432.9
333.12759	2075.0
347.06848	1206.7
347.07462	3475.4
347.08075	7288.4
347.08688	11121.6
347.09302	11059.6
347.09915	7401.5
347.10529	3875.2
347.11142	782.3
347.11755	2060.8
347.12369	3900.6
347.12982	4334.7
347.13596	2968.2
347.14209	1185.0
347.2648	1313.8
347.27094	2982.8
347.27707	6737.9
347.28323	8123.4
347.28937	6074.5
347.2955	3334.3
347.30164	1416.6
348.06412	864.2
348.07028	2362.6
348.07645	4321.4
348.08261	5747.8
348.08878	5513.8
348.09494	3518.2
348.1011	1240.9
348.13449	904.3
348.14066	3654.4
348.14682	8021.8
348.15295	13461.8
348.15912	14621.3
348.16528	9266.6
348.17145	4250.4
348.17761	407.3
348.26749	2246.2
348.27365	3186.5
348.27982	3332.3
348.28598	2632.9
348.29214	1523.9
349.06409	3090.0
349.07025	8243.2
349.07645	10903.6
349.08264	11367.4
349.08884	11182.9
349.095	8128.6
349.1012	5597.2
349.10739	4581.0
349.11368	6005.5
349.11987	21075.5
349.12607	72422.8
349.13226	139656.9
349.13843	207168.6
349.14462	192184.5
349.15082	120545.1
349.15701	54438.9
349.16318	15474.4
349.16937	6245.9
349.17545	6968.2
349.18164	7217.8
349.18784	6156.5
349.19403	565.6
350.06213	950.4
350.06833	2450.5
350.07455	4160.6
350.08078	5116.2
350.08698	4836.4
350.0932	4044.1
350.11804	805.0
350.12427	7686.1
350.13046	21957.1
350.13669	36981.3
350.14291	47653.0
350.14911	38606.7
350.15533	23266.8
350.16156	9770.0
350.16776	3494.0
350.17398	2279.2
350.18021	5491.0
350.1864	15157.1
350.19263	26766.8
350.19885	33578.2
350.20505	26527.5
350.21127	15560.8
350.2175	5254.6
350.22369	745.1
351.08319	927.1
351.08942	2018.2
351.09567	6125.8
351.1019	10544.8
351.10815	10919.3
351.11438	7088.2
351.12064	3331.0
351.12686	3239.9
351.13312	8604.6
351.13934	17895.4
351.1456	27503.4
351.15182	31377.4
351.15808	22886.0
351.16431	13191.1
351.17056	4289.0
351.17679	223.1
351.18927	1431.3
351.19553	5542.9
351.20178	4184.0
351.20801	2353.5
351.21426	956.3
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GO7
PEPMASS=349.141327
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=10.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -86.1692); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GO7
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GO7
SCANS=354
ADDUCT=[M+H]+
EXACTMASS=348.134026904297
FORMULA=N/A
SPLASH=splash10-0002-0439000000-be765d1284a02bfd5a94
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
51.76194	930.4
51.76229	1714.1
51.76265	2060.4
51.763	1768.4
51.76336	1050.0
53.48444	963.8
53.48481	1696.9
53.48518	2092.6
53.48556	1916.9
53.48593	1262.8
57.06955	1326.5
57.06996	2532.7
57.07037	3115.5
57.07078	2616.8
57.07119	1416.8
68.54307	1142.7
68.54361	1960.4
68.54414	2369.9
68.54469	2152.0
68.54522	1436.5
70.06372	946.9
70.06428	4552.1
70.06483	8357.2
70.06538	11288.5
70.06594	8830.3
70.0665	5065.0
70.06705	1579.0
70.06761	739.0
75.02446	3098.5
75.02508	8829.1
75.0257	14969.9
75.02631	16316.7
75.02692	10734.2
75.02754	5267.6
75.02816	1513.5
75.02878	783.6
76.02448	1913.2
76.0251	3939.0
76.02573	5300.5
76.02636	4898.7
76.02699	3017.1
76.02762	1081.2
85.02607	868.7
85.02681	2345.3
85.02756	5407.7
85.0283	8683.3
85.02904	8634.6
85.02979	5367.2
85.03053	2391.4
85.03127	838.3
86.095	1119.4
86.09576	3154.2
86.09652	4842.6
86.09727	4864.4
86.09803	3274.6
86.09879	1371.4
90.05302	1062.4
90.05383	2524.5
90.05463	3856.4
90.05544	4040.4
90.05625	2938.4
90.05707	1344.1
91.93663	1663.5
91.93747	2610.8
91.9383	2890.0
91.93914	2301.4
91.93998	1238.0
93.03338	521.1
93.03423	3901.3
93.03508	13386.9
93.03593	24583.9
93.03678	34240.9
93.03763	28949.5
93.03848	17482.0
93.03934	6796.2
93.04018	1847.2
93.04104	650.7
94.03378	1463.4
94.03465	3733.9
94.03551	6062.0
94.03638	6503.5
94.03725	4492.0
94.03811	1644.6
95.03012	678.5
95.03101	3781.9
95.03188	8755.4
95.03276	14140.2
95.03364	15560.0
95.03452	10774.9
95.0354	5755.4
95.03628	1563.1
95.03716	950.7
105.03183	1877.2
105.03285	3344.4
105.03387	4020.8
105.03489	3349.6
105.03591	1816.5
107.04723	1442.5
107.04828	3008.4
107.04932	4051.4
107.05038	3968.3
107.05143	2918.4
107.05247	1578.0
109.02617	1824.4
109.02724	3136.7
109.02833	3833.0
109.0294	3389.4
109.03049	2069.3
111.04156	1110.5
111.04268	2395.4
111.04379	3212.7
111.0449	2907.6
111.04601	1734.7
113.99953	1458.1
114.00069	2616.2
114.00184	3200.0
114.003	2774.9
114.00415	1614.2
116.06612	468.4
116.06731	2793.4
116.0685	9374.5
116.06969	16740.3
116.07087	22665.8
116.07206	18400.1
116.07324	10811.8
116.07443	3662.1
116.07561	611.8
117.06753	1238.8
117.06873	4935.3
117.06993	20964.2
117.07114	57969.6
117.07233	97654.9
117.07354	119476.2
117.07474	88310.6
117.07594	49973.1
117.07714	16000.8
117.07835	4591.6
117.07954	2033.5
117.08075	1635.1
117.082	6060.9
118.06995	5519.7
118.07117	17726.3
118.07239	28071.5
118.0736	31981.5
118.07482	30806.5
118.07603	31554.8
118.07726	29984.1
118.07848	19393.9
118.07969	7721.5
118.99541	1331.6
118.99664	2371.6
118.99787	2751.9
118.99911	2194.6
119.00034	1121.3
119.06435	190.3
119.06558	1999.5
119.06681	9691.4
119.06805	26199.3
119.06927	44057.0
119.07051	51613.3
119.07174	36722.1
119.07298	19960.3
119.0742	6334.7
119.07544	3011.9
119.07671	3784.0
119.07795	4827.2
119.07918	3896.8
119.08041	1749.7
119.08164	453.2
120.07135	1925.6
120.0726	3538.3
120.07384	4140.7
120.0751	3184.5
120.07635	1432.3
127.03579	1257.1
127.03715	2606.0
127.03851	3603.6
127.03986	3475.0
127.04122	2238.9
127.04258	759.9
130.04768	1387.4
130.04909	2207.8
130.05049	2561.9
130.05191	2185.6
130.05331	1289.8
131.03087	740.8
131.03229	2444.9
131.03371	4135.7
131.03513	4594.8
131.03656	3525.7
131.03798	1807.2
132.10008	1981.2
132.10153	3223.8
132.10297	3642.2
132.10442	2962.8
132.10585	1688.6
136.05946	2070.7
136.06097	3961.1
136.06248	5024.6
136.06398	4487.5
136.06549	2812.6
136.067	1166.5
144.07759	1990.7
144.07922	4300.2
144.08087	6165.8
144.0825	6135.0
144.08415	4188.8
144.08578	1814.8
145.04698	2161.0
145.04863	4158.3
145.05029	5251.4
145.05194	4627.4
145.0536	2786.5
145.05527	1065.3
151.07072	728.1
151.07248	2364.2
151.07425	4404.0
151.076	5727.7
151.07777	5429.5
151.07953	3691.8
151.08128	1684.3
156.07748	2102.1
156.07935	4009.3
156.08119	5090.7
156.08304	4471.9
156.08488	2628.8
156.08675	852.5
163.01013	1734.3
163.0121	2892.2
163.01408	3684.0
163.01605	3657.7
163.01804	2745.8
163.02	1425.7
171.05408	2448.3
171.0562	2529.2
171.05832	10285.7
171.06044	40985.4
171.06258	87603.1
171.0647	137641.6
171.06682	140114.3
171.06894	91470.1
171.07106	45253.2
171.07318	13888.7
171.0753	5361.8
171.07742	4056.8
171.07954	2065.4
171.08167	1369.8
171.09673	2048.4
171.09885	3642.4
171.10097	4734.3
171.10309	4625.2
171.10521	3207.9
171.10733	1351.7
179.97652	1344.6
179.97881	2345.2
179.98111	2723.3
179.9834	2189.7
179.98569	1136.9
180.08191	1369.0
180.08421	2856.0
180.0865	3990.3
180.08879	3988.4
180.09108	2847.3
180.09337	1328.2
183.14386	1149.1
183.14621	2921.0
183.14856	6370.8
183.15091	7067.5
183.15326	4464.7
183.15562	2043.2
183.15797	746.4
185.0845	627.8
185.0869	3530.4
185.08928	7597.4
185.09167	11840.7
185.09407	11478.5
185.09645	7204.5
185.09885	3259.4
185.10123	899.1
188.03059	864.8
188.03304	2605.1
188.03549	5009.8
188.03793	6484.3
188.04037	5949.9
188.04283	3899.4
188.04527	1750.4
188.06195	271.2
188.06441	3583.9
188.06685	9197.7
188.06929	15243.6
188.07175	17197.8
188.07419	12068.6
188.07663	6520.7
188.07909	1920.2
188.08153	48.4
189.0817	1051.1
189.08415	3351.6
189.08662	5555.4
189.0891	6032.6
189.09155	4482.5
189.09402	2192.1
189.09648	605.2
201.11711	1843.9
201.11981	3920.8
201.12251	5541.6
201.12523	5571.7
201.12793	3976.7
201.13063	1907.5
202.08093	2043.1
202.08366	4318.7
202.08638	5852.8
202.08911	5403.4
202.09183	3381.0
202.09456	1280.3
204.08211	1836.2
204.08488	3314.4
204.08765	4041.9
204.09041	3450.9
204.09317	1975.0
205.08965	735.2
205.09242	2203.4
205.09521	5440.5
205.09801	7793.0
205.10078	6080.5
205.10358	3138.7
205.10635	323.3
211.1373	909.9
211.1402	2744.9
211.14311	4807.9
211.14603	5692.6
211.14894	4693.2
211.15184	2607.2
211.15475	882.2
213.11531	1359.2
213.11826	2275.9
213.12122	2715.5
213.12416	2452.3
213.12711	1676.0
217.07054	478.1
217.07356	3203.6
217.0766	12478.1
217.07964	23338.4
217.08267	32582.9
217.08571	27014.1
217.08875	16093.8
217.09177	6067.6
217.0948	2096.6
217.09784	1734.9
217.10112	4570.6
217.10414	3554.5
217.10718	1942.7
218.06003	1804.7
218.06308	3885.6
218.06613	5446.4
218.06918	5230.5
218.07225	3339.0
218.0753	1359.4
218.08141	2170.4
218.08446	3734.3
218.08752	4157.9
218.09058	3170.5
218.09363	1625.1
224.74603	1020.9
224.74922	2329.8
224.75241	3222.8
224.75562	3033.3
224.7588	1927.5
229.07074	160.6
229.07402	4973.9
229.07732	3955.5
229.0806	2898.7
229.08389	2167.1
229.08685	6928.9
229.09015	28355.7
229.09343	57920.2
229.09673	88416.6
229.10001	84366.7
229.1033	53319.2
229.10658	24623.4
229.10988	7315.5
229.11316	3219.0
229.11678	3223.9
229.12007	3072.8
229.12335	2331.3
229.12665	2.8
230.09131	1270.5
230.09462	4526.5
230.09793	9339.1
230.10124	14104.1
230.10455	13029.2
230.10786	7944.0
230.11118	3161.7
230.11449	750.9
230.11674	1648.0
230.12006	3724.8
230.12337	3863.5
230.12668	2665.3
230.12999	1114.5
230.19962	405.3
230.20293	3461.7
230.20624	11175.1
230.20955	19434.7
230.21286	24932.1
230.21617	18909.5
230.21948	10772.3
230.22281	3155.0
230.22612	445.0
231.20328	703.5
231.20662	1600.9
231.20995	3733.7
231.21329	6828.8
231.21661	9040.0
231.21996	7192.2
231.22328	4283.2
231.22662	1240.4
235.09985	1546.0
235.10327	3415.7
235.1067	5036.4
235.11012	5331.1
235.11354	4118.3
235.11696	2274.9
243.03996	678.7
243.04355	1906.5
243.04715	5146.0
243.05074	8674.2
243.05434	9881.6
243.05792	6894.8
243.06152	3616.1
243.06511	1175.1
243.67371	2000.5
243.67731	2852.1
243.68092	3009.5
243.68452	2392.9
243.68814	1359.0
246.09077	1862.5
246.09444	3292.5
246.0981	4087.8
246.10176	3788.2
246.10542	2690.2
246.10909	1489.1
247.09715	808.9
247.10085	2355.6
247.10452	5335.7
247.10822	8303.3
247.11189	7849.8
247.11559	4941.8
247.11926	1509.9
251.04163	1273.4
251.04539	2602.8
251.04916	3541.5
251.05295	3352.3
251.05672	2109.8
251.54416	1264.0
251.54794	2627.2
251.55173	3615.9
251.55551	3515.6
251.5593	2398.6
258.09879	1033.5
258.10272	2578.9
258.10666	6564.5
258.1106	10899.4
258.11453	12389.8
258.11847	8722.4
258.12241	4678.2
258.12634	1348.6
259.11255	2346.9
259.11649	3088.4
259.12045	3214.9
259.12442	2554.6
259.12836	1435.4
260.04874	1117.4
260.0527	2649.6
260.05667	3785.5
260.06067	3770.1
260.06464	2708.6
260.0686	1356.9
271.09641	1195.9
271.10065	4357.4
271.10489	7551.9
271.1091	9390.0
271.11334	6936.8
271.11758	3864.5
271.12183	1172.9
274.0845	1349.8
274.08881	2743.6
274.09311	3390.9
274.09741	2826.3
274.10172	1558.7
276.1051	235.8
276.10947	3710.6
276.1138	14627.2
276.11816	28174.0
276.1225	41333.8
276.12686	37433.5
276.13123	23187.6
276.13556	10230.0
276.13992	2962.6
276.14429	738.1
277.11792	1382.9
277.12231	3298.4
277.12668	4782.9
277.13107	4720.8
277.13544	3191.2
277.1398	1336.7
285.06921	1906.6
285.07379	3412.6
285.07834	3946.2
285.08292	3065.1
285.08746	1487.5
286.20938	1860.4
286.21396	4047.7
286.21857	5763.6
286.22314	5732.8
286.22775	3943.3
286.23233	1736.5
287.20389	953.5
287.2085	4220.5
287.2131	14364.0
287.21771	26576.7
287.22235	37747.9
287.22696	33033.6
287.23157	20183.9
287.23621	8283.6
287.24081	2173.8
287.24542	512.8
288.20377	516.5
288.2084	3035.1
288.21304	6899.8
288.21768	10863.4
288.22232	12519.6
288.22696	9676.4
288.2316	5898.9
288.23624	1691.3
296.05017	1729.4
296.05502	3029.0
296.05984	3641.5
296.06467	3129.8
296.06952	1901.3
296.07916	1751.5
296.08401	3812.8
296.08884	5908.8
296.09366	6456.1
296.09851	5059.2
296.10333	2770.2
296.10818	974.5
303.07214	1279.0
303.07715	3154.0
303.08215	5490.7
303.08716	6904.3
303.09216	6518.5
303.09717	4701.5
303.10217	2620.9
303.10718	1218.2
303.12219	2239.1
303.1272	3578.8
303.1322	4313.8
303.13721	3759.7
303.14221	2190.5
304.03601	1236.8
304.04105	4622.0
304.04605	8962.4
304.05109	13163.8
304.05612	12064.7
304.06116	7371.1
304.06619	3035.2
304.0712	494.7
304.21506	2045.5
304.22009	7583.9
304.22513	13635.4
304.23016	18280.6
304.2352	14751.5
304.24023	8877.6
304.24527	3532.8
304.25031	1308.0
305.20496	1097.3
305.21002	1864.7
305.21509	7652.7
305.22012	29153.2
305.22519	69448.5
305.23026	112870.4
305.23532	127609.8
305.24036	89592.7
305.24542	48552.0
305.25049	15280.6
305.25555	4372.5
305.26059	1737.1
305.26566	556.5
306.20813	263.0
306.21323	6634.3
306.21829	23070.5
306.22339	42550.4
306.22845	61236.2
306.23355	57015.3
306.23862	37071.0
306.24371	18398.7
306.24881	6012.3
306.25388	793.8
307.21786	1117.4
307.22296	4488.5
307.22809	8020.3
307.23318	10663.9
307.23828	8576.8
307.24341	5147.0
307.2485	1599.7
309.00302	1303.9
309.00818	2761.5
309.01331	3956.1
309.01846	4422.3
309.02362	4099.4
309.02878	903.7
309.03909	1035.1
309.04422	4747.0
309.04938	10551.3
309.05453	16983.6
309.05969	18615.7
309.06485	12944.2
309.07001	7098.1
309.07516	2254.0
309.08032	417.0
310.04636	2168.8
310.05154	3766.6
310.05673	4645.5
310.06189	4193.9
310.06708	2740.2
310.07227	1195.7
313.10321	754.5
313.10846	2270.7
313.11374	4010.8
313.11899	7095.4
313.12424	4920.0
313.12949	2511.2
313.13474	1052.4
314.05127	1241.1
314.05655	2587.2
314.06183	6082.0
314.06711	9842.8
314.07239	9737.5
314.07767	6031.4
314.08295	2480.8
314.08823	386.6
315.02481	2038.2
315.03012	3658.5
315.03543	4672.3
315.04074	4366.8
315.04605	2917.9
315.05133	1475.5
315.05664	1356.2
315.06195	2910.8
315.06726	5103.1
315.07257	6303.0
315.07788	5633.8
315.08316	3614.6
315.08847	1541.6
327.04654	2161.6
327.05215	10521.0
327.05777	28150.0
327.06339	47201.5
327.069	56360.9
327.07462	41067.1
327.08023	23018.5
327.08582	7712.6
327.09143	2578.0
327.09705	1075.4
328.04797	776.5
328.05359	1823.4
328.05923	5749.9
328.06488	9863.3
328.0705	12695.1
328.07614	10065.1
328.08179	5988.5
328.0874	2169.0
328.09305	672.1
329.24612	1542.2
329.2518	5174.6
329.25748	17875.1
329.26312	34544.3
329.2688	50949.9
329.27448	46943.7
329.28015	29217.4
329.2858	12725.0
329.29147	3375.2
329.29715	1231.1
330.14462	957.3
330.15033	1856.8
330.15601	6024.4
330.16171	11271.5
330.16739	16233.7
330.1731	14370.8
330.17877	8698.9
330.18448	3421.1
330.19016	475.7
330.24576	506.2
330.25146	3518.0
330.25714	8921.9
330.26285	14828.2
330.26852	19102.7
330.27423	16002.5
330.27991	9957.3
330.28561	4249.8
330.29129	981.4
331.10754	1418.1
331.11328	6703.9
331.11899	18574.8
331.12469	31459.1
331.13043	39528.2
331.13614	30122.7
331.14185	17509.9
331.14755	5437.6
331.15329	757.2
331.25543	1735.8
331.26117	3662.5
331.26688	5215.4
331.27261	5431.3
331.27832	4281.4
331.28403	2563.4
331.28976	1130.9
332.08853	652.1
332.09427	7088.9
332.10001	24451.5
332.10574	41880.3
332.11151	53853.4
332.11725	42916.2
332.12299	26436.4
332.12872	11880.5
332.13446	5052.0
332.1402	890.7
333.09875	915.9
333.10452	2594.6
333.11029	7233.0
333.11606	10198.0
333.12183	9374.9
333.12759	5922.7
333.13336	2136.5
333.13913	719.4
347.11139	1283.6
347.11752	2896.0
347.12366	4024.6
347.12979	3859.6
347.13593	2552.7
347.14206	1056.9
347.25864	892.5
347.26477	2289.7
347.27094	6479.7
347.27707	9854.5
347.2832	10363.4
347.28934	6913.6
347.29547	3441.3
347.30161	556.2
347.95328	2005.9
347.95941	3586.4
347.96558	4193.2
347.97174	3464.0
347.97791	2077.8
348.01483	1088.2
348.021	2445.2
348.02716	3887.3
348.03333	4455.9
348.03946	3677.6
348.04562	69.6
348.05179	182.9
348.05795	3837.3
348.06412	8533.6
348.07025	13141.3
348.07642	11663.1
348.08258	6860.6
348.08875	2654.5
348.09491	1562.3
348.10107	2770.7
348.10724	3649.2
348.11337	3039.9
348.11954	1606.1
348.16269	1123.6
348.16882	2806.1
348.17499	6878.1
348.18115	7862.5
348.18732	5430.3
348.19348	2609.8
348.19965	1568.1
348.26129	1291.6
348.26746	2950.5
348.27362	4559.3
348.27979	5155.9
348.28595	4278.6
348.29211	2478.3
348.29828	922.5
348.69937	813.7
348.70557	2040.2
348.71173	4468.9
348.7179	6966.5
348.72409	4498.0
348.73026	2930.1
348.73645	1278.8
349.05786	881.1
349.06406	2589.3
349.07025	8119.0
349.07642	5804.1
349.08261	3488.9
349.08881	457.8
349.09509	5638.7
349.10126	8279.2
349.10745	9025.8
349.11365	9925.4
349.11984	30082.1
349.12601	105053.6
349.1322	208640.2
349.1384	314135.4
349.14459	297117.8
349.15076	187353.7
349.15695	85203.9
349.16315	24247.2
349.16934	10342.6
349.17542	11449.8
349.18161	10462.2
349.18781	7311.5
349.194	2008.8
350.06833	1227.9
350.07452	4304.9
350.08075	8556.5
350.08694	12593.4
350.09317	10463.4
350.0994	3249.7
350.12424	9507.9
350.13046	30508.1
350.13666	53690.7
350.14288	69293.4
350.14911	52174.4
350.1553	31724.8
350.16153	17801.3
350.16772	18713.6
350.17395	22299.5
350.18018	18711.8
350.18637	6851.0
350.1926	1550.0
350.19882	4516.9
350.20505	12091.8
350.21124	13926.0
350.21747	5969.8
350.22369	530.3
351.08939	1450.4
351.09564	3764.7
351.10187	8874.8
351.10812	13597.8
351.11435	13753.3
351.12061	10305.8
351.12683	5779.3
351.13184	6247.4
351.13806	18409.3
351.14432	42554.2
351.15054	68385.9
351.1568	76646.9
351.16302	53310.4
351.16928	28641.8
351.17551	9213.8
351.18176	2176.5
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GO8
PEPMASS=349.170868
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=10.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -86.1396; sirius atomic difference: -13C, -18H, 4N, 2O; buddy atomic difference: -13C, -18H, 4N, 2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GO8
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GO8
SCANS=355
ADDUCT=[M+H]+
EXACTMASS=348.163567919922
FORMULA=N/A
SPLASH=splash10-066r-2749000000-0770a84f1dc20fef5d91
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
52.06563	8479.0
52.06598	14594.3
52.06634	17033.1
52.0667	13823.8
52.06705	7052.5
52.58909	11123.1
52.58945	15525.2
52.58981	17028.8
52.59018	14425.5
52.59054	8771.4
54.08302	11929.5
54.0834	18041.4
54.08378	19028.6
54.08415	14123.7
54.08453	6629.6
54.21644	7752.8
54.21682	14169.6
54.2172	16923.8
54.21758	13631.7
54.21795	6560.8
57.06913	5507.7
57.06954	14582.5
57.06995	20504.7
57.07036	18307.6
57.07077	9984.6
57.92428	8701.4
57.9247	15008.0
57.92511	17490.0
57.92553	14436.2
57.92595	7810.3
60.37135	9792.8
60.3718	15468.2
60.37224	17207.4
60.37268	14596.7
60.37313	9334.1
73.20972	10783.8
73.21031	17408.3
73.21091	21005.6
73.21149	19574.7
73.21209	13640.6
75.02158	15688.0
75.0222	21225.8
75.02282	17090.8
75.02344	6619.5
75.02394	23746.0
75.02455	124337.5
75.02517	296990.2
75.02579	482741.5
75.02641	514404.3
75.02702	340500.7
75.02763	169845.8
75.02825	48853.9
75.02887	18197.9
75.02949	15734.2
75.03011	12247.8
75.03072	9995.1
76.0232	4718.0
76.02383	13237.9
76.02445	62093.5
76.02509	120493.5
76.02571	166117.8
76.02634	132205.1
76.02697	74722.2
76.0276	22033.9
76.02823	17306.0
76.02885	43098.2
76.02949	68349.3
76.03011	67307.5
76.03075	42686.3
76.03137	12938.6
76.032	4070.1
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84.37172	20751.2
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90.36588	21129.7
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95.03458	147231.3
95.03546	84600.3
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95.03722	5758.0
105.12478	9493.4
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105.12682	21252.9
105.12785	18393.4
105.12887	10900.7
117.06393	10250.4
117.06513	17881.8
117.06634	44899.5
117.06754	49663.4
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117.06994	541765.4
117.07114	1392684.8
117.07234	2312677.0
117.07354	2735781.8
117.07475	1969085.8
117.07594	1085972.4
117.07715	337560.2
117.07835	97194.8
117.07955	49138.6
117.08075	34165.4
117.08195	4509.5
118.06993	144292.9
118.07114	427942.2
118.07236	671106.8
118.07358	771522.2
118.0748	743064.4
118.07601	749507.2
118.07723	660617.0
118.07845	423882.4
118.07967	149407.5
118.08697	5518.3
118.08818	17289.2
118.0894	25053.8
118.09061	19252.2
118.09184	5579.5
119.06305	14815.3
119.06429	18283.7
119.06551	63840.5
119.06675	275541.9
119.06799	710237.7
119.06921	1179104.2
119.07045	1342889.8
119.07168	938992.8
119.07291	500294.2
119.07414	169887.7
119.07538	106486.7
119.07669	135949.0
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120.07507	58803.8
120.07632	32674.9
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135.08173	70210.7
135.08322	111416.1
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135.0862	74993.5
135.08769	35858.1
135.08917	9218.8
136.08052	16767.6
136.08203	28492.4
136.08353	38083.1
136.08504	41726.2
136.08655	38050.4
136.08804	28631.0
136.08955	17147.9
137.07516	5974.0
137.07669	14354.1
137.07822	39183.3
137.07974	66596.8
137.08127	71129.0
137.08278	46348.7
137.0843	21832.7
137.08583	5809.7
163.40167	12700.4
163.40364	24573.3
163.40562	32071.5
163.40761	28774.5
163.40959	17408.2
167.92754	9708.4
167.9296	18751.4
167.93166	24537.2
167.93372	23005.6
167.93579	15511.9
168.08037	10224.7
168.08244	18261.0
168.0845	21913.0
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177.50371	12645.5
177.50595	22430.4
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196.53304	18199.0
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196.54349	8810.6
196.62453	9832.4
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214.28865	6682.8
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230.20662	97836.6
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231.20665	34612.6
231.20999	85930.0
231.21332	141879.8
231.21666	162190.9
231.21999	112704.7
231.22333	58933.5
231.22665	15303.9
231.23	2140.0
258.65024	10176.3
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258.66602	13701.6
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264.56555	25301.6
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275.93155	23910.3
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275.94025	12248.8
286.15878	11969.2
286.16339	24137.4
286.16797	35252.3
286.17258	50743.2
286.17715	31054.8
286.18176	13170.9
286.18634	4001.5
286.2045	18998.0
286.20911	85643.1
286.21368	182714.3
286.21829	286934.6
286.22287	283341.6
286.22748	180587.0
286.23206	83836.9
286.23666	24269.6
286.24124	10667.0
287.19495	11372.2
287.19955	22756.3
287.20416	68469.7
287.2088	236590.2
287.21341	711799.1
287.21802	1251101.6
287.22266	1699507.6
287.22726	1414836.8
287.23187	851341.1
287.23648	326986.2
287.24112	79490.1
287.24573	14909.5
287.25009	15010.9
287.2547	12855.5
287.25931	30175.8
287.26395	1761.3
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288.21667	705135.3
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288.22595	521471.5
288.23059	296504.5
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289.22266	155059.0
289.22733	116402.1
289.23199	67576.3
289.23666	22766.0
289.2413	2249.7
304.16602	10574.1
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304.18109	94892.5
304.18613	76641.5
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304.22638	282529.4
304.23141	356385.6
304.23645	269960.7
304.24146	155557.6
304.24649	49065.3
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305.21024	53367.4
305.2153	182598.3
305.22037	635532.6
305.2254	1383184.0
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305.24564	819641.6
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305.26083	28312.5
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306.21899	419554.4
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308.29831	19003.8
308.30344	10244.6
309.13177	13042.2
309.13693	28582.0
309.14209	41484.7
309.14725	43393.8
309.1524	33019.3
309.15756	17418.9
315.62494	15362.8
315.63025	24512.0
315.63556	27198.1
315.64087	21697.9
315.64621	11825.3
326.14572	18043.1
326.15131	28079.8
326.15689	28931.6
326.16248	19748.2
326.16806	7716.8
329.24051	10208.9
329.24619	34508.0
329.25183	134866.6
329.25751	438609.8
329.26318	811522.9
329.26883	1162127.1
329.27451	1033372.6
329.28018	635916.2
329.28583	269802.6
329.2915	70252.9
329.29718	15826.2
329.30286	10387.8
330.2453	25368.1
330.25101	103484.9
330.25671	268247.1
330.26239	442110.3
330.2681	552912.2
330.27377	435574.2
330.27948	260449.1
330.28516	99044.7
330.29086	20833.2
331.24878	9323.0
331.25449	38742.3
331.26019	79254.7
331.26593	120948.7
331.27164	121219.0
331.27734	79987.4
331.28308	40222.7
331.28879	11262.6
347.25873	12565.3
347.26486	51392.6
347.271	113319.0
347.27713	180871.6
347.28329	187020.8
347.28943	121789.1
347.29556	59342.9
347.3017	16158.7
347.30783	6792.7
348.25504	7884.8
348.2612	38597.4
348.26736	86665.5
348.27353	138087.9
348.27969	157821.9
348.28586	115945.1
348.29202	67831.2
348.29819	23213.0
348.30435	3745.8
349.26199	14887.3
349.26819	29468.5
349.27438	37132.0
349.28058	31108.9
349.28677	16061.9
350.20584	5618.7
350.21204	22084.5
350.21826	72922.2
350.22449	135696.7
350.23071	194615.8
350.23691	171637.1
350.24313	103332.1
350.24936	40812.6
350.25555	6164.3
364.50287	9478.9
364.50946	19835.4
364.51605	26796.4
364.52267	26824.3
364.52927	20850.3
364.53586	12661.5
684.85266	10242.4
684.86963	19406.6
684.88666	24904.1
684.90363	22932.1
684.92065	14473.8
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GO9
PEPMASS=349.171539
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=10.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -86.139; sirius atomic difference: -9C, -18H, 4N, -3O, 1S; buddy atomic difference: -13C, -18H, 4N, 2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GO9
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GO9
SCANS=356
ADDUCT=[M+H]+
EXACTMASS=348.16423930664104
FORMULA=N/A
SPLASH=splash10-0aor-2629000000-5e47247265192c54df2e
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
57.06913	2300.7
57.06954	4740.6
57.06995	6517.4
57.07036	6433.7
57.07077	4465.1
57.07118	1861.5
71.08434	2570.4
71.08492	4807.1
71.08548	6680.8
71.08605	7188.7
71.08662	5981.6
71.08719	3718.8
75.0238	2176.8
75.02442	22418.4
75.02503	53882.3
75.02565	87833.3
75.02627	92989.6
75.02689	62637.4
75.0275	32790.0
75.02811	11525.7
75.02873	5409.1
75.02935	4142.1
75.03022	8164.0
75.03084	3377.2
76.02446	6800.5
76.02509	15422.4
76.02572	22929.8
76.02634	18660.6
76.02698	10357.9
76.0276	3298.5
76.02823	3526.8
76.02886	8431.6
76.02949	12735.1
76.03012	8617.8
76.03075	4957.2
76.03137	1628.0
77.02091	5732.2
77.02155	17049.4
77.02219	29257.2
77.02283	33417.5
77.02348	23522.4
77.02412	12933.3
77.02477	4687.5
77.02541	1416.6
77.12717	2628.0
77.12782	4215.7
77.12846	4892.7
77.1291	4253.7
77.12975	2669.8
85.09898	2177.3
85.09972	5626.3
85.10046	9408.3
85.10121	10973.1
85.10196	9199.6
85.1027	5440.1
85.10345	2128.1
90.97515	3955.7
90.97598	6119.3
90.9768	6732.4
90.97762	5144.5
90.97844	2319.6
93.03255	2797.4
93.03339	5584.1
93.03425	18643.2
93.0351	59684.6
93.03595	108812.3
93.0368	151927.7
93.03765	129452.6
93.0385	77968.3
93.03935	30088.9
93.04021	7356.1
93.04105	1903.0
94.03322	5122.3
94.03408	21966.0
94.03495	39040.3
94.03581	51010.1
94.03668	39332.0
94.03754	23228.1
94.03841	10925.1
94.03928	1926.8
94.04069	4353.8
94.04156	7125.8
94.04242	5342.6
94.04329	2464.3
95.03025	2664.7
95.03113	12412.9
95.03201	32805.6
95.03289	55092.9
95.03377	66742.8
95.03465	49111.9
95.03552	27743.1
95.03641	8479.6
95.03728	1862.8
102.29504	2262.1
102.29602	4436.3
102.297	5376.1
102.29798	4272.2
102.29897	2003.0
108.2966	1900.6
108.29767	4388.1
108.29874	5753.4
108.2998	4942.4
108.30088	2660.9
116.04944	1644.4
116.05063	4974.0
116.05181	8839.6
116.053	10710.9
116.05418	9162.8
116.05537	5383.7
116.05656	1929.5
117.06275	2295.6
117.06396	3651.6
117.06516	3962.4
117.06636	9454.2
117.06756	11228.2
117.06876	35134.7
117.06996	131171.4
117.07117	336613.2
117.07236	558682.9
117.07356	662059.8
117.07477	477731.7
117.07597	264389.6
117.07717	81844.9
117.07837	22820.3
117.07957	11307.4
117.08077	9562.5
117.08198	4320.4
118.06993	27158.8
118.07115	88636.9
118.07236	141845.0
118.07359	171796.3
118.0748	175862.5
118.07602	186671.6
118.07723	167926.4
118.07845	107009.0
118.07967	40540.9
119.06425	2175.6
119.06548	11911.2
119.06672	59021.4
119.06795	156655.2
119.06918	262019.7
119.07041	299598.4
119.07165	209835.5
119.07288	111881.1
119.07411	39060.9
119.07534	26802.3
119.07669	35408.1
119.07793	39070.1
119.07915	29698.7
119.08039	13367.1
120.06884	1485.7
120.07008	3196.8
120.07133	10324.7
120.07258	17880.7
120.07383	23257.2
120.07507	18935.4
120.07632	11515.2
120.07758	4525.2
120.07882	1290.2
135.0787	1215.9
135.08018	6375.9
135.08168	14830.7
135.08316	24085.7
135.08466	26321.2
135.08614	17832.0
135.08763	9173.7
135.08913	2107.3
136.08052	3645.5
136.08203	6941.3
136.08354	9753.9
136.08504	10933.7
136.08655	10140.4
136.08806	7760.0
136.08955	4706.8
136.09106	2080.3
137.07671	3921.3
137.07823	8598.3
137.07974	12564.1
137.08127	12433.7
137.08279	8085.7
137.08432	2808.2
151.0936	3027.5
151.09535	5258.0
151.09712	6133.4
151.09888	4959.7
151.10065	2565.6
156.65611	2338.8
156.65797	4546.9
156.65982	5572.2
156.66168	4802.1
156.66354	2899.7
180.52049	2138.6
180.52278	4515.8
180.52509	5884.1
180.52739	5177.8
180.52969	2938.9
222.11365	2997.7
222.11679	5026.0
222.11992	5846.2
222.12306	4727.3
222.12621	2437.6
230.19633	3.7
230.19965	4037.2
230.20296	16188.4
230.20627	41652.7
230.20958	69690.6
230.21291	83210.2
230.21622	60401.1
230.21953	33521.4
230.22284	10239.4
230.22615	2359.6
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283.86322	2979.0
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283.87683	6559.9
283.88135	3782.4
284.92313	894.6
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284.95508	1316.2
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288.2312	47861.5
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330.25714	65140.8
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330.27994	64087.5
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331.2554	8552.3
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331.284	8105.9
331.2897	1974.4
347.25232	343.4
347.25845	4176.9
347.26462	17529.3
347.27075	39041.1
347.27689	61870.3
347.28302	64834.5
347.28915	43492.2
347.29529	22203.2
347.30142	6753.3
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348.25595	2165.7
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348.26828	21264.0
348.27444	34951.0
348.28061	45002.1
348.28677	36820.6
348.29294	22125.4
348.2991	8637.6
348.30527	1199.3
349.1568	2506.1
349.16299	5306.3
349.16919	7784.9
349.17535	8263.0
349.18155	6290.8
349.18774	3116.4
349.26202	2615.5
349.26822	5308.2
349.27441	6806.8
349.28061	5805.8
349.2868	3043.5
724.24756	2001.3
724.26605	4968.7
724.28448	7404.7
724.30298	7931.6
724.32147	6390.5
724.33997	3857.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GOA
PEPMASS=349.178006
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=27.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -86.1325); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GOA
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GOA
SCANS=357
ADDUCT=[M+H]+
EXACTMASS=348.17070614
FORMULA=N/A
SPLASH=splash10-0002-0219000000-abb7b8df82ef4e56642b
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
116.00063	21.0
136.06482	36.0
140.89403	24.0
158.90585	20.0
166.07327	24.0
176.92165	28.0
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201.43925	14.0
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348.06561	11.0
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349.10822	21.0
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350.11307	20.0
350.18298	77.0
351.18774	18.0
355.31522	24.0
386.42587	14.0
1338.66504	14.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GOB
PEPMASS=349.198057
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=27.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -86.1124; sirius atomic difference: -10C, -18H, 6N, -2O; buddy atomic difference: -10C, -18H, 6N, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GOB
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GOB
SCANS=358
ADDUCT=[M+H]+
EXACTMASS=348.19075711
FORMULA=N/A
SPLASH=splash10-0f6t-0459000000-b5262eb55248138cda9f
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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1953.75073	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GOC
PEPMASS=349.198632
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=27.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -86.1119; sirius atomic difference: -8C, -12H); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GOC
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GOC
SCANS=359
ADDUCT=[M+H]+
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FORMULA=N/A
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MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GOD
PEPMASS=349.199282
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=27.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -86.1112); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GOD
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GOD
SCANS=360
ADDUCT=[M+H]+
EXACTMASS=348.19198173
FORMULA=N/A
SPLASH=splash10-0002-0689000000-564d9f98e3da5d274d32
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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BEGIN IONS
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BEGIN IONS
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INCHI=N/A
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331.2897	32972.7
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346.71295	33512.1
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348.25467	4876.8
348.26083	58702.1
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348.27933	296886.5
348.28549	227796.6
348.29166	138250.1
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349.16916	12052.7
349.17535	46972.2
349.18155	207848.1
349.18774	587544.2
349.19391	994530.4
349.2001	1222677.4
349.2063	902328.7
349.21249	505030.8
349.21869	153495.0
349.22485	39267.1
349.23105	17954.4
349.25583	17482.8
349.26202	46166.6
349.26822	76851.8
349.27441	91781.7
349.28061	83911.3
349.2868	58000.9
349.29297	27776.4
350.18634	30683.0
350.19254	101129.6
350.19876	180014.4
350.20499	200169.9
350.21118	134113.0
350.21741	35957.1
350.22363	7010.6
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GOG
PEPMASS=349.238286
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -86.0722; sirius atomic difference: -5C, -10H, -1O; buddy atomic difference: -5C, -10H, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GOG
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GOG
SCANS=363
ADDUCT=[M+H]+
EXACTMASS=348.230985726165
FORMULA=N/A
SPLASH=splash10-0292-4946000000-d3e93180755796ee8b7b
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive HF-X
IONIZATION=ESI
CHROMATOGRAPHY=LC
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351.28915	21727.7
351.32516	3790.0
351.54724	3895.6
372.8045	4039.8
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GOH
PEPMASS=349.268438
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=27.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -86.0421; sirius atomic difference: -9C, -6H, 2N); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GOH
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GOH
SCANS=364
ADDUCT=[M+H]+
EXACTMASS=348.26113779
FORMULA=N/A
SPLASH=splash10-0f6t-0239000000-80fbd9683084486c5ee9
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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1994.62915	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GOI
PEPMASS=349.269997
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=27.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -86.0405; sirius atomic difference: -9C, -6H, 2N); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GOI
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GOI
SCANS=365
ADDUCT=[M+H]+
EXACTMASS=348.26269677
FORMULA=N/A
SPLASH=splash10-0002-0019000000-f14e343a46d961b0453c
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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COLLISION_ENERGY=27.0
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FILENAME=C26_library_final.mzXML
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ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
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758.77222	20.0
770.79645	20.0
787.17664	20.0
787.383	20.0
801.57733	20.0
806.03027	20.0
810.44458	20.0
811.37305	20.0
817.40973	20.0
843.02667	20.0
853.05426	20.0
863.03015	20.0
864.62537	20.0
867.59772	20.0
870.24078	20.0
901.00555	20.0
925.46381	20.0
932.0498	52.0
951.54309	20.0
959.31073	20.0
981.00879	20.0
982.51007	20.0
985.19781	20.0
986.05914	20.0
996.54395	20.0
1007.59528	20.0
1043.36768	20.0
1059.36121	20.0
1069.24585	20.0
1085.26538	88.0
1115.98083	20.0
1118.14709	20.0
1131.75012	20.0
1156.59167	20.0
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1187.03284	20.0
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1205.01245	20.0
1206.5658	20.0
1242.87671	20.0
1243.30432	20.0
1247.54211	20.0
1248.90479	20.0
1251.87146	20.0
1270.8866	20.0
1272.90027	20.0
1283.42688	20.0
1283.74023	20.0
1285.52173	20.0
1300.14746	20.0
1324.42542	120.0
1414.62292	20.0
1471.96252	20.0
1475.40466	20.0
1477.96399	20.0
1485.93896	20.0
1525.00171	20.0
1534.4884	20.0
1552.55481	20.0
1554.57654	20.0
1556.69373	20.0
1607.71545	20.0
1608.68811	20.0
1629.5918	20.0
1642.86108	20.0
1644.15063	20.0
1671.04797	20.0
1689.93164	20.0
1692.02454	20.0
1723.63977	20.0
1731.44043	20.0
1739.62341	20.0
1834.27222	20.0
1844.88	20.0
1858.77405	20.0
1914.4364	20.0
1923.05798	20.0
1981.99487	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GOM
PEPMASS=349.273399
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=27.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -86.0371; sirius atomic difference: -9C, -6H, 2N; buddy atomic difference: -4C, -6H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GOM
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GOM
SCANS=369
ADDUCT=[M+H]+
EXACTMASS=348.26609909
FORMULA=N/A
SPLASH=splash10-0002-0119000000-b2017e6f263d132b1539
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
79.05315	19.0
85.1016	29.0
93.05626	25.0
93.06919	25.0
108.08817	15.0
111.1134	22.0
112.02938	26.0
113.12637	11.0
119.08744	21.0
121.50385	18.0
123.11095	27.0
132.00522	26.0
133.10095	20.0
135.08507	19.0
151.07457	20.0
163.12517	16.0
173.13463	26.0
184.0766	26.0
187.14723	16.0
194.16443	25.0
196.71367	16.0
197.08147	23.0
199.06706	18.0
207.11705	23.0
212.13783	24.0
235.03839	20.0
241.0771	11.0
245.0905	24.0
251.12804	20.0
252.01851	22.0
255.08492	24.0
258.58121	33.0
261.08286	23.0
264.05807	24.0
267.12985	15.0
273.1387	22.0
277.11227	23.0
285.22458	23.0
289.11636	20.0
291.16135	27.0
309.29431	22.0
313.20319	40.0
313.27307	42.0
314.28284	20.0
321.13281	23.0
324.25345	18.0
326.1041	19.0
326.73364	33.0
327.18069	18.0
329.23874	25.0
329.28061	23.0
331.13821	44.0
331.21555	32.0
331.29797	23.0
335.85168	23.0
337.19955	21.0
338.16772	17.0
338.21317	19.0
345.53854	17.0
345.95288	22.0
347.26556	20.0
347.2915	27.0
347.34628	87.0
348.22595	23.0
348.26035	111.0
348.48019	22.0
348.89078	11.0
348.99789	40.0
349.27295	1105.0
350.27048	255.0
350.76492	66.0
352.22214	37.0
352.33011	40.0
353.93353	12.0
359.26672	46.0
363.77237	18.0
367.19785	18.0
369.22314	19.0
371.28314	58.0
387.25015	32.0
482.10339	21.0
494.33548	18.0
525.34387	12.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GON
PEPMASS=349.274611
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -86.0359; sirius atomic difference: -4C, -6H, -2O; buddy atomic difference: -4C, -6H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GON
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GON
SCANS=370
ADDUCT=[M+H]+
EXACTMASS=348.267310856459
FORMULA=N/A
SPLASH=splash10-0002-4926000000-148a5e138bb0f52dad9e
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive HF-X
IONIZATION=ESI
CHROMATOGRAPHY=LC
50.68309	781.1
55.01866	3013.5
55.05499	13870.5
57.03424	3454.8
57.06904	1429.2
57.07061	22960.6
57.62807	819.6
58.07402	1653.5
59.04986	2663.7
59.28828	844.2
62.43278	840.7
63.50054	780.4
65.22928	875.8
65.26323	946.8
67.05494	38163.9
67.96985	907.2
68.05829	1772.2
69.0342	3450.1
69.07058	37346.8
70.07388	2215.4
70.70094	1049.7
70.75961	1005.1
70.78009	825.4
71.04984	7016.3
71.08624	13067.0
73.06539	2688.0
73.81824	920.0
73.83797	1044.1
79.05488	14091.7
80.05824	1028.3
81.03419	1690.2
81.07052	76702.5
82.07385	6661.1
83.04972	9513.3
83.08615	35425.7
84.08941	1983.8
85.02895	3232.7
85.06542	7683.7
85.09951	877.1
85.10183	9425.9
87.04464	2094.0
89.06026	24499.7
91.05476	8802.0
91.9182	775.8
93.07042	35205.0
94.07377	4733.1
95.04971	5542.4
95.08604	97637.6
96.08939	6016.4
97.06528	25570.5
97.10168	27851.5
98.06868	1354.8
98.10495	2135.5
98.98449	3254.8
99.04449	11908.6
99.08108	6247.1
100.04782	1197.9
101.06013	6060.7
105.07032	11833.7
107.04971	4519.7
107.07072	1381.2
107.08175	1752.1
107.08596	36192.4
108.08925	2795.1
109.06519	11260.2
109.10157	70185.8
110.06866	1124.8
110.10498	6418.2
111.04439	21750.8
111.04847	1869.6
111.08082	12994.9
111.11724	11551.2
112.12049	1479.8
113.06004	14124.2
113.09654	2316.9
115.07569	4343.2
117.07033	2620.8
119.08124	1618.1
119.08578	19512.5
120.089	2326.4
121.06529	4821.4
121.10144	57735.4
122.10461	7340.4
123.04463	1615.2
123.08073	19873.8
123.11707	45759.4
124.08385	1165.4
124.12042	3751.7
125.05994	37769.1
125.09636	10931.1
125.13269	3918.6
126.06326	2758.0
126.09953	876.0
127.03927	1498.0
127.07554	3065.6
127.11192	3387.8
129.05481	2583.0
129.07005	1170.0
129.09114	9927.4
131.07051	1151.2
131.08563	11737.4
132.08902	1501.0
133.0652	2232.2
133.0862	5041.8
133.10133	20563.7
134.10461	4181.5
135.08055	8993.7
135.11691	44444.8
135.73946	994.3
136.12027	7114.2
137.05969	4093.9
137.09624	15500.2
137.1326	20340.4
138.0993	1216.4
138.1358	2676.7
139.07549	11232.9
139.11174	6682.6
141.09109	3624.3
141.12738	1412.4
143.07011	4700.0
143.08562	2871.2
143.10674	3345.5
145.10135	14528.5
146.10503	1568.9
147.08075	4431.0
147.11691	21515.9
148.1127	1304.4
148.12007	2320.2
149.02348	1922.7
149.05939	1052.3
149.09622	9455.5
149.13266	31121.3
149.13948	1946.7
150.13591	3315.0
151.07542	5521.0
151.09657	30172.8
151.11163	8605.8
151.14824	15241.4
152.07098	1017.0
152.10031	1007.3
152.11549	1208.4
152.15175	1676.9
153.09116	11180.9
153.12747	5077.0
155.08562	1219.0
155.10692	3413.0
157.08612	1514.1
157.1012	3690.8
157.12236	6470.2
159.0804	1521.0
159.11691	8688.6
160.12027	1714.2
161.05997	1064.6
161.09624	4040.5
161.13255	15960.9
162.12813	909.6
162.13577	1773.7
163.07504	2033.6
163.11183	8225.2
163.14825	18092.1
164.11504	1142.1
164.15193	2891.9
165.09116	5374.8
165.12779	8496.7
165.1637	4819.6
166.13028	1646.4
166.16722	1131.7
166.30534	1097.9
167.07056	1438.0
167.08549	1195.2
167.1067	9005.8
167.14304	3129.6
168.10986	1206.5
169.08612	8750.0
169.10143	3055.9
169.12238	2267.1
170.08916	1181.3
171.10208	888.1
171.1167	4963.6
172.12053	1518.7
173.0963	2329.3
173.13278	9120.2
174.13586	1210.4
175.11198	4468.0
175.14822	11300.5
176.15152	1319.6
177.09102	2211.0
177.12755	7672.6
177.16396	11023.0
178.13097	1001.3
178.16716	2229.5
179.08488	896.5
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179.1431	6604.1
179.17155	1113.0
179.17935	4245.1
180.1107	955.9
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181.10127	1286.7
181.12228	5908.6
181.15897	3123.3
183.10159	1319.0
183.11716	2249.1
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187.11223	2355.0
187.14847	8940.0
188.15175	1995.6
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189.16382	8506.5
190.13138	908.8
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191.10651	2103.7
191.14317	4917.2
191.17953	9484.1
191.64035	857.2
192.14626	1221.3
192.18307	1448.5
193.08484	1047.5
193.10085	1279.1
193.12228	4065.4
193.15878	4195.0
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195.10158	1111.0
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197.117	1089.0
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207.13776	3028.7
207.17439	4003.1
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209.15405	4217.4
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210.77449	1839.8
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211.13391	1127.2
211.14787	2115.2
213.12749	1121.1
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214.18846	2647.2
215.1058	1253.5
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221.13293	2128.3
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245.15512	1083.5
245.22633	1178.5
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251.2363	1348.4
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320.26633	1522.4
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322.28235	4227.9
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330.25061	2100.9
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331.15378	1784.6
331.20618	3077.0
331.26312	46111.8
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332.26715	9946.3
333.168	1378.3
333.22098	1476.7
333.24207	1259.7
333.27948	10114.8
347.23749	2229.4
347.25983	5923.8
347.29453	57380.7
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348.14774	3287.8
348.18304	2018.7
348.20285	1708.0
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348.29742	44899.8
348.32806	2263.7
349.08829	1268.4
349.12546	3677.1
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349.18103	8301.7
349.19888	7300.5
349.21664	22023.5
349.23486	5282.2
349.25516	13182.8
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349.3096	40801.2
350.12827	1481.0
350.16437	2913.9
350.198	3240.2
350.22043	3370.2
350.27686	44402.3
350.31155	9478.4
350.33887	1559.6
351.14044	11274.1
351.17661	16392.4
351.21405	4087.7
351.2355	8709.5
351.25174	3654.4
351.2666	6069.4
351.29147	10556.7
351.32611	2060.6
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GOO
PEPMASS=349.274586
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -86.0359; sirius atomic difference: -4C, -6H, -2O; buddy atomic difference: -4C, -6H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GOO
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GOO
SCANS=371
ADDUCT=[M+H]+
EXACTMASS=348.267286168289
FORMULA=N/A
SPLASH=splash10-006t-4936000000-2666f7a58f9b11ba47a5
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive HF-X
IONIZATION=ESI
CHROMATOGRAPHY=LC
53.6951	1388.7
55.01864	4404.4
55.05499	23137.8
57.03424	8979.9
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60.02294	1356.8
60.10783	1396.2
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62.47099	1456.6
67.05494	32079.9
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68.05837	2629.3
68.69389	1531.8
69.03422	5249.1
69.0706	49113.2
70.07398	3808.0
70.43672	1380.7
70.46426	1959.0
70.48386	1556.1
71.04989	5557.9
71.08627	15202.7
72.29733	1478.6
73.06534	2306.1
73.4952	1983.5
79.05488	16387.5
80.05815	1618.1
81.07054	74716.0
82.07388	6490.8
82.50475	1612.5
83.04976	7774.0
83.08616	36832.5
84.0895	3553.7
85.02904	1666.6
85.0654	11027.4
85.10179	8608.7
87.04457	3252.5
89.06032	49448.5
90.06371	2097.9
91.0547	7472.6
93.07043	33886.0
94.07377	3780.9
95.04978	5709.2
95.08605	101418.8
96.08939	12226.5
97.06531	18473.1
97.10168	30142.6
98.10502	1741.0
99.04455	6081.7
99.08094	8115.2
101.06026	5136.6
103.05698	1699.4
105.0703	17555.1
106.07367	3291.4
107.04942	1400.5
107.07059	2675.2
107.08598	44603.9
108.08931	4283.4
109.06516	15945.6
109.10161	87564.2
110.06828	1351.8
110.10505	7777.1
111.04428	8503.0
111.08082	18186.2
111.11723	11387.6
112.37447	1269.8
113.06006	7149.2
113.0966	5054.6
115.03935	1631.2
115.0758	4641.8
115.09408	1266.0
115.9559	1278.1
117.07034	4538.3
119.04937	1445.1
119.08581	23553.9
120.08937	2239.0
121.06504	5327.2
121.1015	59083.8
122.1049	10075.7
123.04441	1870.0
123.08071	23030.8
123.11711	55090.9
124.08417	2093.9
124.12054	5895.2
125.06003	11110.7
125.09644	12967.7
125.13282	2066.2
127.07557	3956.6
127.11201	4359.1
129.05511	1542.1
129.06996	1581.5
129.09122	3650.1
131.08574	11907.8
132.08914	2382.8
133.06473	2548.0
133.08611	6691.1
133.10133	29281.4
134.06053	1848.1
134.10487	3953.9
135.08078	12943.1
135.11696	50939.0
136.1201	6793.4
137.05984	4919.9
137.09621	21794.1
137.13258	25717.0
138.09958	2904.1
138.13588	2170.3
139.07547	8863.6
139.11179	10178.9
140.0788	1851.5
141.09128	4383.8
141.55949	1365.7
143.07047	1892.0
143.08574	3737.7
143.10687	2726.5
145.10124	14986.3
146.10457	3052.2
147.08087	4718.3
147.11697	23795.2
148.12033	2711.2
149.02362	1965.3
149.09628	12276.7
149.13268	38259.1
150.13594	6823.8
151.07576	6604.1
151.09665	60152.3
151.11177	15479.9
151.1483	16064.9
152.10001	3076.8
152.11531	2707.7
152.15167	1669.8
153.05464	1468.0
153.09125	4703.1
153.12762	6307.7
154.28236	1450.4
155.08607	1553.2
155.10667	6228.6
155.14313	2293.7
157.08656	1766.3
157.1012	6800.2
157.12296	1349.8
159.08078	3521.1
159.11679	16067.9
161.09612	6506.4
161.1326	24584.5
162.1358	3294.4
163.07547	3001.8
163.11168	9628.8
163.1483	24028.3
164.15164	5350.2
165.09126	5487.5
165.12744	13879.2
165.16348	6391.7
166.13113	1440.8
167.10675	6382.2
167.14301	6454.4
169.08595	6649.5
169.10165	3976.1
171.11697	6567.6
173.08279	1368.9
173.09653	4563.8
173.13257	12666.8
174.13611	2640.1
175.11214	6270.0
175.14832	16417.4
176.15189	3860.2
177.09097	4794.2
177.12749	11178.0
177.16402	16943.4
178.13087	1945.1
178.16739	2596.1
179.1071	6356.7
179.1433	10969.3
179.17958	3886.5
180.14711	1404.8
181.12263	4996.2
181.15895	2672.0
183.11731	2601.4
185.09624	2459.0
185.1328	6204.9
186.13597	1904.9
187.11192	4656.4
187.14854	11990.6
188.15175	2249.2
189.09145	1492.3
189.12773	5701.0
189.16353	11240.4
190.16759	3000.5
191.10677	3868.3
191.14302	8586.2
191.17938	14065.8
192.18332	1718.6
193.1226	8278.5
193.15878	8162.0
193.19551	2324.9
194.12589	1741.5
195.13855	4907.5
197.13261	3075.9
199.14848	5317.0
200.15199	1836.9
201.12769	3352.9
201.16411	7521.7
202.1666	1687.2
203.10706	1734.1
203.14326	5925.0
203.17979	9039.3
204.18356	1902.0
205.08534	1503.4
205.12271	3772.0
205.15871	7631.1
205.1956	4888.5
207.1169	2030.2
207.13843	4728.2
207.17491	4561.4
209.11745	1439.3
209.13298	3239.2
209.1539	4248.3
209.35919	1619.7
210.77336	1896.2
210.78427	2868.1
211.11226	1999.3
211.14809	3405.7
213.09105	1848.1
213.12779	2619.4
213.16425	2955.0
215.14349	4402.2
215.17973	4772.5
217.15935	3386.0
217.19565	3955.2
219.13861	3827.2
219.17476	6616.0
219.21106	3028.7
220.97527	1465.9
221.11711	1744.5
221.13348	2441.0
221.15363	7540.4
221.19032	5203.9
222.19366	1584.3
223.11255	2616.0
223.14876	4046.6
223.16972	3870.1
223.20776	1486.3
225.16417	3159.2
227.14304	1993.9
227.17957	1640.0
229.12343	1866.2
229.15863	1712.4
229.19499	3040.8
231.17493	1776.0
231.21115	3174.3
233.13271	2677.8
233.15376	3937.0
233.19	2641.7
235.112	1863.8
235.14757	2170.0
235.16969	4865.0
235.20557	4869.0
236.17365	2131.2
237.12747	1672.6
237.1492	1748.0
237.16267	2616.5
237.18497	4934.6
239.10719	1755.1
239.14322	2722.0
239.17871	1574.1
239.20038	1654.2
241.19492	1675.4
242.16373	1590.9
245.116	1675.3
245.15367	1687.6
245.22751	1641.9
247.13208	1801.5
247.14828	1883.0
247.16881	4084.7
247.20624	2981.1
249.11124	1357.1
249.12758	1848.9
249.16335	2053.8
249.18538	7186.6
249.22188	2857.9
250.18887	3124.6
251.20113	4841.3
255.21158	1460.3
257.22662	1911.0
259.24316	2133.1
261.16577	1645.2
261.18433	2657.7
261.22134	3039.0
263.17926	2012.3
263.20026	6968.6
263.23709	1930.8
264.20508	3257.7
265.15906	2889.8
265.21637	3382.9
267.17505	1717.0
271.16998	1420.3
271.24274	3807.2
273.22125	2487.9
273.25806	3649.4
275.12567	1607.6
275.18225	1646.5
275.20035	3046.4
275.23755	5418.6
275.27377	3252.8
277.15918	1545.6
277.19696	2518.1
277.21674	6463.8
278.22028	2122.8
279.23135	2204.3
281.22632	2475.0
283.24252	1644.5
285.25873	2778.2
287.23685	2229.1
287.27371	1518.6
288.23276	3970.3
289.15994	2131.7
289.17917	2593.3
289.19717	1701.1
289.21649	2791.8
289.25327	10189.5
290.25653	2484.9
291.12027	2556.6
291.15771	2329.0
291.17508	2579.3
291.21353	1804.0
291.23193	36533.8
291.26852	6893.7
292.23529	34021.0
292.27283	1667.7
293.13684	5160.2
293.15424	1763.2
293.23978	2261.2
299.23651	6928.1
301.25168	6581.5
301.28998	1542.3
303.17603	1543.3
303.2121	2612.1
303.26828	5814.9
304.26028	7016.6
305.24716	3555.0
305.28366	2737.5
307.13272	1431.3
307.20615	2029.2
307.26407	1481.1
308.2655	1659.3
309.12976	1525.8
313.25287	5070.6
313.28833	1600.3
315.23209	2620.5
315.26791	3079.9
316.23309	2178.2
317.21274	3136.2
317.2475	47790.0
317.28104	1850.4
318.25067	11757.9
319.20773	2476.8
319.22955	3332.2
319.2634	44680.2
319.2995	3205.8
320.26648	19514.1
321.22183	2201.7
321.27911	6343.0
329.24728	3449.1
329.28455	6282.8
330.25006	7667.9
330.28864	4225.6
331.15469	1834.0
331.22705	2540.5
331.26331	34690.1
331.29819	6443.0
332.26657	6729.7
333.2789	13656.8
347.23822	2472.9
347.25845	35595.7
347.29504	47675.6
347.33258	3237.2
348.14517	2297.0
348.18423	2187.0
348.20425	2308.5
348.24323	1571.4
348.26151	47739.8
348.29779	46200.0
348.32721	6483.6
349.12671	6752.0
349.16037	15483.8
349.18051	6210.9
349.19876	8836.3
349.21906	28668.6
349.23529	7425.1
349.25671	10080.9
349.27359	123941.4
349.31073	47105.7
350.12561	1678.5
350.16437	3020.4
350.19971	3103.2
350.22006	4929.0
350.27603	27198.8
350.31049	11727.7
351.14056	13708.5
351.17682	24135.1
351.1929	3026.7
351.23212	9665.3
351.25171	48625.0
351.28903	15281.5
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GOP
PEPMASS=349.278137
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=10.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -86.0324; sirius atomic difference: -10C, -6H, 1B, 1N, 1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GOP
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GOP
SCANS=372
ADDUCT=[M+H]+
EXACTMASS=348.27083720703104
FORMULA=N/A
SPLASH=splash10-0aor-2629000000-7b6a112c5ba472930c17
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
68.9176	1916.1
68.91815	3101.7
68.91869	3346.6
68.91924	2459.3
68.91978	1117.0
71.08436	2128.7
71.08492	4341.1
71.08549	5994.2
71.08606	5940.6
71.08663	4286.1
71.0872	2187.4
75.02391	960.9
75.02452	8948.2
75.02514	21270.8
75.02576	34539.0
75.02637	36001.8
75.02699	23848.6
75.0276	12072.1
75.02822	3563.5
75.02884	1311.5
76.02384	715.0
76.02448	4973.7
76.0251	9619.6
76.02573	13242.4
76.02636	10454.0
76.02699	5898.0
76.02762	1770.1
76.02824	1037.2
76.02887	2424.3
76.0295	3191.5
76.03013	2625.4
76.03076	1215.9
77.02129	2314.0
77.02193	7429.3
77.02258	12918.3
77.02322	15397.2
77.02386	11036.2
77.0245	6074.7
77.02514	2013.7
77.02578	622.5
82.05573	1941.4
82.05643	2941.8
82.05714	3138.2
82.05784	2393.8
82.05855	1181.9
85.09974	1307.3
85.10048	2750.8
85.10123	3373.6
85.10197	2577.2
85.10271	1021.9
90.97352	713.4
90.97434	1828.2
90.97517	5291.4
90.97599	9629.1
90.97681	13030.4
90.97763	10360.0
90.97845	6012.9
90.97928	1901.4
90.9801	856.7
93.03255	1155.9
93.03339	3127.3
93.03425	11290.2
93.0351	35774.8
93.03595	63926.1
93.0368	87270.7
93.03765	71908.2
93.03851	42795.8
93.03935	15654.1
93.04021	3945.3
93.04106	1264.4
94.03322	1924.4
94.03409	10096.1
94.03495	18940.4
94.03581	25672.1
94.03668	20323.8
94.03754	12136.3
94.03841	5593.9
94.03928	763.7
95.03025	2871.4
95.03113	11941.8
95.03201	29274.8
95.03288	48137.8
95.03376	56119.7
95.03465	40318.5
95.03552	22363.8
95.0364	6748.5
95.03728	1308.5
101.24821	1615.8
101.24918	3009.5
101.25014	4232.7
101.25111	4533.7
101.25208	3568.8
101.25304	1867.0
116.05064	1455.0
116.05183	2658.6
116.05302	3321.6
116.0542	2982.0
116.05539	1834.0
117.06518	1100.4
117.06638	4289.8
117.06758	5620.9
117.06879	17674.2
117.06998	65812.8
117.07118	164689.2
117.07239	272088.7
117.07359	317553.4
117.07479	226275.0
117.07599	123662.3
117.07719	37673.4
117.07839	10365.8
117.0796	5214.6
117.0808	3713.5
117.082	788.3
118.06995	14333.9
118.07117	46786.1
118.07239	75036.7
118.0736	90860.1
118.07482	93938.2
118.07603	100444.2
118.07726	90571.4
118.07847	57797.2
118.07969	22072.0
119.06306	2640.6
119.06429	3143.6
119.06553	10235.3
119.06676	43279.7
119.06799	109186.2
119.06922	180357.4
119.07046	203086.0
119.07169	140847.6
119.07292	74400.8
119.07415	25232.4
119.07539	15452.2
119.07671	18806.8
119.07794	19376.4
119.07918	13918.9
119.08041	5786.1
120.06886	1152.1
120.07011	2505.0
120.07135	6838.2
120.0726	11547.9
120.07384	13241.0
120.0751	9239.3
120.07635	4823.9
120.07759	1486.6
135.0787	851.1
135.0802	2311.4
135.08168	5929.2
135.08318	9789.6
135.08467	10772.2
135.08615	7281.1
135.08765	2756.7
135.08913	909.9
136.08356	2556.9
136.08507	3907.7
136.08656	4453.7
136.08807	3703.9
136.08958	2050.7
137.0752	988.8
137.07672	2853.5
137.07825	6892.7
137.07977	11225.0
137.08128	12468.0
137.08281	8564.8
137.08434	4432.5
137.08586	1161.7
163.25124	2431.9
163.25322	3582.2
163.25519	3714.7
163.25717	2809.7
163.25916	1484.7
167.05171	1618.9
167.05377	3070.0
167.05582	3624.1
167.05786	2845.8
167.05991	1348.8
200.73351	2234.2
200.73621	3492.9
200.73891	3766.2
200.74159	2940.0
200.74429	1618.6
225.99759	1636.9
226.00081	2725.0
226.00403	3199.0
226.00725	2747.7
226.01047	1615.1
230.19612	424.0
230.19943	2575.3
230.20274	11194.2
230.20605	31508.8
230.20938	53347.9
230.21269	65687.4
230.216	48717.8
230.21931	27523.8
230.22263	8744.0
230.22594	2272.1
230.22925	587.1
231.20392	1206.4
231.20726	5378.0
231.21059	12047.0
231.21393	19302.5
231.21725	20734.7
231.2206	13803.7
231.22392	6884.5
231.22726	1317.9
232.21024	1874.7
232.21359	4219.0
232.21695	6222.3
232.22031	6490.1
232.22366	4873.6
232.22702	2549.0
266.91589	955.0
266.92001	3094.1
266.92416	5746.9
266.92828	7034.2
266.93243	5933.5
266.93655	3370.0
266.9407	1181.9
282.89047	1262.4
282.89499	3683.8
282.89948	8650.4
282.90399	14143.8
282.90851	14763.1
282.91302	9351.6
282.91754	4283.2
282.92206	589.7
283.85419	722.8
283.85873	2120.2
283.86325	4155.6
283.8678	8258.2
283.87234	5581.5
283.87686	3977.0
283.88141	1931.3
284.88669	615.5
284.89127	2080.9
284.89581	4215.5
284.90036	8357.4
284.90494	7253.9
284.90948	3802.0
284.91406	766.6
284.92319	1487.3
284.92773	7393.3
284.93231	15087.9
284.93686	23356.2
284.94144	22384.2
284.94598	14185.0
284.95056	6515.4
284.95511	1909.5
285.92941	1436.0
285.93402	3301.5
285.9386	4526.1
285.94318	4196.9
285.94775	2642.1
286.15417	1088.7
286.15878	5801.9
286.16336	12457.9
286.16794	19529.2
286.17255	19087.6
286.17712	11824.2
286.18173	5274.0
286.18631	1087.7
286.20938	1871.7
286.21396	5308.6
286.21857	8776.6
286.22314	8946.0
286.22775	5328.2
286.23233	2101.2
286.23694	653.6
286.91751	1740.8
286.92212	8289.6
286.92673	16743.0
286.93134	25533.6
286.93594	25198.6
286.94055	16448.7
286.94519	8160.3
286.9498	2261.6
286.95441	182.0
287.20367	1311.8
287.20828	7694.2
287.21292	26703.6
287.21753	49311.7
287.22214	69596.9
287.22678	60386.4
287.23138	37021.9
287.23599	15393.9
287.2406	4376.9
287.24524	1175.9
288.20319	3553.6
288.20782	14598.8
288.21246	32364.5
288.2171	51076.8
288.22174	58608.8
288.22638	44008.9
288.23102	26511.5
288.23566	10272.6
288.2403	2424.8
289.20877	1574.4
289.21344	4395.6
289.21811	7717.7
289.22278	9897.9
289.22745	7722.1
289.23212	2882.3
289.23679	957.5
300.90192	1332.2
300.90686	3615.5
300.9118	6165.1
300.91678	7338.9
300.92172	6220.1
300.92667	3611.1
300.93161	1294.8
302.88705	1128.3
302.89206	5380.0
302.89706	10628.1
302.90207	16176.2
302.90707	18468.9
302.91205	13820.4
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302.95706	3277.2
302.96207	1242.8
304.15601	512.2
304.16104	2103.9
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304.17615	37883.7
304.18118	45036.7
304.18622	33496.4
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347.2663	8874.4
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348.2688	11149.5
348.27496	18063.1
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348.28729	15125.9
348.29346	8396.1
348.29962	2299.1
349.16922	2688.3
349.17542	5336.3
349.18161	7711.6
349.18781	8245.9
349.194	6487.1
349.20016	3591.5
349.20636	1203.0
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349.26828	4154.9
349.27448	5341.7
349.28067	5091.0
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350.21747	1178.0
350.22369	3127.0
350.22989	4998.4
350.23611	5493.6
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412.96091	2634.4
412.96887	3848.3
412.97684	4112.3
412.9848	3169.0
412.99277	1614.9
425.85562	1449.7
425.86395	2973.9
425.87228	3861.9
425.88062	3446.4
425.88898	2086.7
578.30341	1671.5
578.31659	3406.5
578.32977	4311.8
578.34296	3806.1
578.3562	2369.6
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GOQ
PEPMASS=349.277557
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=10.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -86.0329; sirius atomic difference: -4C, -6H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GOQ
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GOQ
SCANS=373
ADDUCT=[M+H]+
EXACTMASS=348.270257373047
FORMULA=N/A
SPLASH=splash10-014i-2958000000-542fda1f86a6df2f1270
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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350.24231	76316.7
350.2485	22718.7
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GOR
PEPMASS=349.279307
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -86.0312; sirius atomic difference: -5C, -6H, 2N, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GOR
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GOR
SCANS=374
ADDUCT=[M+H]+
EXACTMASS=348.27200734
FORMULA=N/A
SPLASH=splash10-052b-1956000000-79c3246faa5777ff99be
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=N/A
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
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349.19098	260.0
349.28766	248.0
350.14224	204.0
350.18686	192.0
351.28134	208.0
353.0943	144.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GOS
PEPMASS=349.287445
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=10.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -86.0231; sirius atomic difference: -5C, -6H, 2N, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GOS
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GOS
SCANS=375
ADDUCT=[M+H]+
EXACTMASS=348.280145068359
FORMULA=N/A
SPLASH=splash10-014i-2849000000-6c56b13e2683b053a364
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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119.07408	958938.5
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136.08882	245438.6
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137.07443	360.7
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137.08205	206023.6
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137.08508	48751.3
137.08661	15109.9
137.08884	30699.3
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286.25516	51265.2
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288.20746	1271732.5
288.2121	2631573.0
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288.22601	3169152.8
288.23065	1836049.6
288.23529	689792.8
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328.28464	12937.6
329.229	20305.8
329.23465	48800.8
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329.25165	460515.7
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329.263	2818420.2
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329.297	74269.6
329.30267	51678.7
329.30835	21206.7
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330.25659	1490012.9
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330.27368	2662978.2
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331.24396	16323.0
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331.26111	409145.8
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331.27255	617151.8
331.27826	403956.5
331.28397	201903.0
331.2897	56065.9
331.29541	3370.0
332.26404	26715.0
332.26981	39862.7
332.27554	41963.2
332.28128	31109.8
332.28702	14539.2
347.25259	18990.1
347.25873	74112.2
347.26486	262309.7
347.27103	578535.6
347.27716	921000.1
347.28329	988787.9
347.28943	666674.9
347.29556	343852.6
347.3017	95041.9
347.30786	19117.7
348.25513	33764.2
348.26129	149359.1
348.26746	381611.5
348.27362	630785.6
348.27979	784383.1
348.28595	615078.6
348.29211	368816.1
348.29831	138049.0
348.30447	28332.3
349.22479	16556.3
349.23096	34740.4
349.23715	51691.0
349.24335	53367.4
349.24954	31763.1
349.25574	24374.5
349.26077	47739.7
349.26697	122041.7
349.27316	200629.6
349.27936	232272.0
349.28552	164854.6
349.29172	89889.1
349.29791	26985.6
349.30411	6249.6
350.21732	18507.6
350.22351	45503.7
350.22974	78887.5
350.23596	87272.4
350.24216	57887.0
350.24838	23118.2
350.25461	9163.0
350.26083	17306.8
350.26703	34463.9
350.27325	45777.7
350.27948	40633.6
350.28571	23246.5
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GOT
PEPMASS=349.288757
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=10.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -86.0217; sirius atomic difference: -5C, -6H, 2N, -3O; buddy atomic difference: -6H); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GOT
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GOT
SCANS=376
ADDUCT=[M+H]+
EXACTMASS=348.281457324219
FORMULA=N/A
SPLASH=splash10-066r-2639000000-092df78056cadefd8072
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
50.43036	3485.7
50.43071	5286.4
50.43105	5706.1
50.43139	4529.1
50.43172	2493.7
56.91568	2975.2
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56.91731	3247.7
57.06667	2571.9
57.06708	5513.8
57.06749	7331.9
57.0679	6738.4
57.06831	4606.5
57.06912	1208.6
57.06953	8808.1
57.06994	16322.5
57.07035	19532.9
57.07076	9369.3
57.07117	4280.4
57.07158	1012.9
71.08376	2488.7
71.08434	6290.3
71.0849	11213.6
71.08547	14600.9
71.08604	13942.0
71.08661	9416.8
71.08717	4040.3
75.0239	11205.6
75.02451	66621.3
75.02513	154449.4
75.02575	249277.2
75.02637	261553.1
75.02699	173642.3
75.0276	88381.5
75.02821	27990.4
75.02883	11686.7
75.02945	9643.3
75.03007	8456.9
75.03068	7155.9
76.02382	3665.4
76.02444	29942.0
76.02508	58271.9
76.0257	80609.6
76.02634	64138.4
76.02696	37008.5
76.02759	13693.5
76.02822	11032.7
76.02885	19287.6
76.02948	26857.1
76.03011	24269.7
76.03073	14420.3
76.03136	4332.9
76.03199	1446.9
77.02097	17597.5
77.02161	58153.3
77.02225	100516.6
77.0229	121638.7
77.02354	88132.0
77.02419	49141.9
77.02483	16855.0
77.02547	6750.5
77.02611	4325.9
77.02704	10305.7
77.02768	3523.4
84.58308	3442.0
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84.58455	7024.9
84.58529	5541.3
84.58602	2754.3
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85.10045	11365.7
85.1012	12430.0
85.10194	9609.0
85.10268	4981.9
89.05858	5133.0
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89.06017	7865.7
89.06097	5654.7
89.06177	2580.1
93.03079	1788.9
93.03164	7838.9
93.03249	10058.9
93.03334	18170.0
93.03419	60241.6
93.03505	190827.6
93.0359	342314.3
93.03675	470025.0
93.0376	391869.8
93.03845	234501.5
93.0393	89044.5
93.04015	22669.9
93.04101	5791.4
93.04185	3925.6
94.03307	9247.0
94.03394	47419.4
94.0348	86857.1
94.03566	117105.9
94.03653	92788.9
94.03739	56391.7
94.03825	28167.6
94.03912	21004.1
94.03999	6930.5
94.04154	13697.3
94.0424	2315.7
95.02934	2970.3
95.03021	11489.2
95.03109	44159.5
95.03197	119725.5
95.03285	200761.8
95.03373	246136.6
95.03461	182704.5
95.03548	103983.1
95.03637	32865.1
95.03725	8448.0
95.03812	4736.2
95.03898	7506.2
95.03986	8835.8
95.04073	4978.8
95.04161	190.8
116.04942	3333.9
116.05061	12698.7
116.0518	22768.7
116.05298	28925.8
116.05417	21636.9
116.05535	12267.9
116.05653	3758.0
116.05772	1949.4
117.06391	9691.0
117.06511	10127.4
117.06631	25184.5
117.06751	28820.6
117.06872	89429.1
117.06992	338213.0
117.07112	877382.1
117.07232	1459403.5
117.07352	1737958.1
117.07472	1259041.6
117.07593	699943.9
117.07713	221493.5
117.07833	65234.6
117.07953	31865.3
117.08073	21656.5
117.08193	3035.1
118.06992	74973.0
118.07113	250719.2
118.07235	405879.5
118.07356	506037.2
118.07478	520608.3
118.076	550711.5
118.07722	488692.6
118.07843	312002.6
118.07965	119062.0
119.06174	1024.5
119.06298	13825.7
119.06422	14024.4
119.06544	48518.3
119.06668	218191.5
119.06791	572332.8
119.06915	953754.1
119.07037	1092956.2
119.07161	767388.8
119.07284	411405.3
119.07407	144125.1
119.0753	91968.0
119.07668	111889.1
119.0779	116743.3
119.07914	86031.5
119.08037	39100.7
120.06845	1129.6
120.06969	11700.0
120.07095	33885.5
120.07219	57547.1
120.07344	69678.1
120.07469	51875.2
120.07594	30125.3
120.07719	11791.5
120.07843	5283.6
120.07968	3032.6
125.03213	4865.3
125.03345	7021.0
125.03478	7678.3
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135.0784	3114.7
135.07988	15951.8
135.08138	35309.6
135.08286	55872.6
135.08435	58090.6
135.08585	38382.3
135.08733	19230.1
135.08882	5163.8
135.0903	328.0
136.07899	2391.4
136.08051	5006.3
136.08202	11304.9
136.08351	18872.7
136.08502	23718.8
136.08653	23377.9
136.08803	18467.1
136.08954	7295.8
136.09105	3605.4
136.09254	1336.0
137.07471	1161.6
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616.67834	10171.5
616.69287	8456.9
616.7074	4634.8
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GOU
PEPMASS=349.291968
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=27.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -86.0185; sirius atomic difference: -16C, -10H, 6B, 2N, 1Si); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GOU
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GOU
SCANS=377
ADDUCT=[M+H]+
EXACTMASS=348.28466808
FORMULA=N/A
SPLASH=splash10-0udi-0859000000-3dc2187158d8d6730488
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GOV
PEPMASS=349.292508
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=27.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -86.018); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GOV
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GOV
SCANS=378
ADDUCT=[M+H]+
EXACTMASS=348.28520841
FORMULA=N/A
SPLASH=splash10-0f6t-0579000000-216ff335623d5a59c81d
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GOW
PEPMASS=349.293824
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=27.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GOW
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GOW
SCANS=379
ADDUCT=[M+H]+
EXACTMASS=348.28652397
FORMULA=N/A
SPLASH=splash10-0f6t-1649000000-68203dae0140c24740ba
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GOX
PEPMASS=349.294884
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=27.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -86.0156; sirius atomic difference: -7C, -2H; buddy atomic difference: -7C, -2H); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GOX
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GOX
SCANS=380
ADDUCT=[M+H]+
EXACTMASS=348.28758399000003
FORMULA=N/A
SPLASH=splash10-0002-0569000000-0b08c23633c76eed661e
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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1448.82678	20.0
1483.49927	20.0
1528.21082	20.0
1582.24902	20.0
1634.05042	20.0
1778.50415	20.0
1793.88794	20.0
1808.98291	20.0
1843.16711	20.0
1850.95898	20.0
1877.24048	20.0
1890.88293	20.0
1893.20898	20.0
1898.15137	20.0
1978.59106	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GOY
PEPMASS=349.311803
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -85.9987; sirius atomic difference: -8C, -2H, 2N, -1O; buddy atomic difference: -3C, -2H, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GOY
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GOY
SCANS=381
ADDUCT=[M+H]+
EXACTMASS=348.304502914268
FORMULA=N/A
SPLASH=splash10-001i-3459111000-b903fafac5caeda84669
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
50.44735	5.2
50.54448	7.0
50.56079	13.1
50.84595	15.7
51.05128	7.0
51.12506	6.1
51.23166	5.2
51.28534	7.3
51.40129	8.7
51.62292	9.6
51.74192	7.1
51.80796	7.1
51.89469	7.0
52.25465	5.0
52.46218	5.1
52.49545	5.0
52.64452	9.2
52.76669	6.4
52.91104	5.2
52.93258	8.1
53.04111	11.0
53.05379	6.0
53.15929	8.6
53.27943	5.1
53.44279	9.0
53.71984	7.1
53.75439	6.2
53.85592	5.0
53.89231	7.0
53.92602	5.1
53.95138	6.2
54.36906	6.0
54.40289	6.0
54.60154	11.3
54.6527	5.0
55.03992	5.1
55.27313	7.1
55.78146	9.0
55.8162	6.0
55.83763	6.0
55.87406	5.5
56.00056	5.2
56.01345	14.0
56.22395	9.1
56.29277	8.0
56.38035	24.7
56.79253	5.1
56.84022	8.0
57.03737	28.4
57.07406	6.0
57.09371	11.0
57.14789	5.0
57.34747	5.1
57.47345	10.1
57.67725	5.1
57.7662	7.6
57.90989	6.0
57.93594	5.2
57.98757	18.0
58.03143	6.1
58.17101	6.0
58.19304	9.0
58.28493	5.0
58.51281	8.0
58.53913	7.0
58.69411	10.2
58.99157	64.1
59.01534	103.1
59.10705	9.6
59.17155	7.6
59.31382	5.0
59.77822	6.1
60.17836	6.1
60.33341	9.3
60.79834	13.5
60.98611	5.2
61.18343	9.2
61.29003	6.3
61.38081	7.1
61.75023	8.2
61.83202	6.3
61.99063	63.2
62.0213	8.0
62.0656	9.1
62.12421	6.2
62.54541	7.1
62.88909	10.9
63.17282	6.0
63.21388	5.0
63.60656	7.1
63.67975	8.0
63.83085	8.0
63.85485	6.4
63.87654	6.2
64.01114	28.7
64.30822	9.0
64.35422	7.0
64.47388	7.0
64.66265	6.1
64.8015	14.6
65.00095	122.5
65.0399	23.4
65.10603	6.0
65.19852	7.2
65.55568	12.1
65.83707	5.2
65.88125	8.0
65.92315	5.1
66.19854	7.0
66.43059	6.1
66.70767	6.0
66.77312	6.2
67.40501	5.6
67.50611	6.1
67.77516	11.3
67.86008	7.0
67.91343	8.3
68.03975	5.1
68.34753	6.0
68.52305	5.0
68.74358	5.0
69.01358	40.2
69.07003	6.1
69.27908	5.1
69.36105	8.0
69.52353	6.0
69.6814	7.0
70.26182	6.0
70.33394	5.1
70.65156	6.2
70.7047	5.0
70.74335	15.2
71.11601	5.1
71.23615	7.1
71.44441	9.2
71.49285	5.0
71.60445	5.0
71.68697	12.1
71.74525	5.0
71.8181	12.1
71.95689	6.0
72.07104	6.0
72.30003	5.1
72.46591	7.0
72.63198	5.1
72.87165	6.0
73.00878	11.0
73.03221	41.3
73.16076	7.1
73.74433	6.2
74.21915	10.0
74.35751	6.1
74.6545	6.1
74.73376	5.1
74.83793	7.0
74.99844	45.5
75.21046	11.0
75.47424	5.2
75.57393	6.0
75.7535	6.0
76.08327	6.1
76.25844	9.1
76.33357	7.0
76.53411	5.0
76.69975	5.0
77.02152	59.0
77.21798	5.2
77.52055	7.1
77.79722	7.4
77.89462	7.0
78.03207	21.1
78.06751	9.1
78.19415	9.6
78.45233	6.0
78.49805	6.1
78.5792	9.1
79.00185	7.0
79.03243	6.0
79.14546	5.2
79.1931	8.8
79.52259	8.0
79.58397	12.0
79.64025	13.0
79.73311	9.2
80.16257	8.2
80.55376	9.0
80.61031	5.0
81.03828	7.0
81.05636	5.5
81.14659	6.2
81.22424	7.0
81.2966	9.1
82.13624	6.2
82.34525	5.2
82.66734	5.0
82.82904	5.0
82.96568	5.1
83.01196	63.0
83.08443	14.2
83.14251	5.1
83.16776	5.2
83.42507	8.0
83.52985	7.1
83.56131	8.2
83.86562	5.0
83.99834	61.5
84.03186	12.6
84.05328	8.4
84.07581	5.0
84.18058	11.2
84.2476	11.6
84.34155	5.4
84.66574	8.0
84.70532	5.5
84.79235	5.0
84.99689	152.1
85.07166	29.3
85.14621	11.6
85.18895	6.2
85.22069	7.2
85.67117	8.1
85.74384	10.7
86.05593	16.8
86.7254	7.0
86.8364	12.3
87.06751	6.0
87.34062	7.1
87.43711	8.0
87.60881	5.2
88.01363	68.4
88.0427	32.2
88.07729	11.0
88.10867	5.0
88.21862	5.0
88.34027	22.1
88.39418	5.0
88.4864	6.0
88.51831	5.2
88.57724	6.1
88.91521	6.5
89.04865	5.0
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89.60598	12.0
89.69232	8.3
90.06253	5.0
90.13874	6.0
90.21363	7.6
90.2543	6.2
90.77139	6.0
90.85883	6.1
91.0395	43.2
91.12138	6.1
91.23105	8.1
91.42825	5.0
91.74648	6.1
91.78901	7.2
91.83439	5.0
92.0261	24.2
92.04608	19.0
92.58327	6.0
92.63846	6.0
92.97545	6.1
93.01829	703.5
93.1082	18.0
93.13981	8.3
93.2129	12.0
93.32794	6.0
93.37952	9.0
93.42645	7.0
93.55766	13.1
93.67904	7.1
93.73451	6.0
93.83998	5.0
94.02483	143.4
94.11661	7.6
94.28396	5.1
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94.40192	11.0
94.64165	7.0
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95.01373	1291.0
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95.17529	6.2
95.23535	8.4
95.28925	9.0
95.30481	7.3
95.45229	13.0
95.48204	9.4
95.5191	18.1
95.76638	5.0
95.80802	8.8
95.83364	5.0
95.88435	9.1
95.937	5.3
95.98112	7.1
96.01929	24.3
96.19772	7.1
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96.71135	7.0
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97.00386	63.0
97.04235	6.1
97.06699	5.0
97.10607	11.1
97.3041	10.1
97.69193	5.1
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99.00561	5.0
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99.36288	6.0
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109.32689	6.6
109.38482	5.1
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120.61578	13.3
120.64704	6.2
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120.87	5.0
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127.61701	5.0
127.66236	6.1
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128.802	5.6
128.92244	11.0
128.99409	29.1
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354.77866	5.1
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354.9202	9.0
355.16492	22.0
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1327.47791	7.0
1329.63098	8.1
1331.22034	5.0
1331.68066	6.0
1333.14587	7.1
1333.3208	5.0
1333.94299	7.2
1334.08826	5.0
1334.19299	10.0
1334.82117	5.0
1335.70154	10.1
1336.42468	6.6
1338.13367	6.0
1339.20361	5.1
1340.12085	9.7
1340.33569	7.2
1340.42114	12.0
1341.93311	6.0
1342.28967	6.2
1344.51697	10.1
1345.10107	8.6
1346.01147	5.0
1346.24292	8.1
1347.44238	6.1
1347.6781	6.0
1348.09851	5.2
1348.24243	6.0
1349.27429	5.0
1354.48206	7.0
1354.651	5.1
1354.74585	5.4
1355.74866	6.1
1358.17786	11.0
1358.53711	7.0
1359.26648	9.6
1361.68823	9.0
1362.81921	5.1
1363.52979	9.0
1363.7627	6.1
1365.93225	5.3
1366.1991	12.0
1367.85278	8.0
1368.40222	7.2
1369.02405	6.3
1369.59241	5.1
1370.34363	5.6
1370.71753	14.3
1371.46057	11.0
1374.12708	7.5
1374.60535	9.0
1375.24609	9.4
1376.13696	11.2
1376.90771	7.6
1377.77502	6.0
1378.39233	6.0
1378.6322	7.1
1379.79785	6.1
1381.35352	8.2
1383.0188	9.6
1383.31116	5.2
1384.18921	6.1
1385.72571	11.0
1386.10999	10.1
1388.09619	8.1
1389.18604	7.1
1392.68469	5.3
1396.01233	6.0
1396.41968	13.0
1396.66211	10.8
1396.97668	7.1
1397.55542	5.1
1397.61975	9.0
1398.09143	6.0
1398.60608	6.0
1398.8634	9.0
1400.15051	10.1
1400.8158	6.0
1400.91956	5.2
1401.52197	8.3
1402.53333	8.1
1403.28503	7.0
1403.65027	6.0
1403.92944	5.1
1404.27197	7.2
1408.57434	11.0
1409.28467	9.2
1409.52148	10.0
1410.29895	8.1
1412.55835	8.1
1413.25916	5.5
1413.98145	6.1
1414.25696	6.1
1414.95203	6.0
1415.32947	7.8
1416.5918	5.0
1418.60144	6.2
1418.96692	9.0
1419.59338	6.0
1420.43616	6.1
1420.5376	9.6
1423.18213	8.1
1423.37683	6.1
1425.28137	10.1
1425.87671	7.9
1426.47241	5.2
1426.64624	6.1
1427.08484	6.2
1427.24121	6.6
1428.0625	9.2
1429.61438	5.0
1430.9624	5.3
1431.5896	7.1
1432.73828	11.0
1433.19409	6.0
1436.12634	7.0
1437.3252	5.3
1437.77698	7.0
1437.99585	6.0
1438.2345	5.0
1438.9093	7.1
1441.08533	7.0
1442.08679	13.0
1442.30457	7.0
1442.52234	6.0
1442.91443	13.0
1443.02332	6.1
1443.8512	15.0
1444.89734	7.0
1446.74866	8.2
1446.92517	6.0
1447.43457	5.1
1449.35486	11.9
1450.94153	6.0
1451.11633	12.4
1454.5697	7.0
1456.23242	5.2
1459.88892	7.1
1460.05334	5.5
1463.00195	10.0
1463.90063	6.1
1464.43164	5.0
1465.7229	6.1
1467.26013	5.0
1467.8313	8.0
1468.63672	11.9
1468.75415	7.1
1471.06262	10.1
1471.85913	6.3
1471.92407	5.2
1472.08154	10.9
1472.51746	9.3
1472.9552	6.2
1473.63696	10.0
1473.81311	5.0
1474.36365	5.2
1476.21362	11.0
1477.77869	5.0
1478.19727	11.0
1480.12488	5.3
1481.08679	5.0
1482.21252	7.0
1482.87952	12.8
1483.02869	6.1
1483.1178	8.1
1483.38281	5.0
1485.52551	11.2
1486.85229	7.0
1488.22595	8.1
1488.77661	6.1
1492.67334	6.0
1493.93579	6.2
1496.4198	9.0
1497.07751	5.0
1497.19458	6.2
1497.29138	8.1
1498.68335	8.0
1500.21399	7.2
1500.2821	8.2
1500.47839	5.2
1500.9707	5.0
1503.32629	8.1
1504.39038	5.2
1506.7301	5.1
1506.99744	6.0
1507.17554	9.0
1508.24414	5.2
1508.42261	10.3
1509.80359	5.0
1510.15515	6.1
1510.69495	5.0
1510.78418	7.0
1512.3894	5.0
1512.92102	5.2
1513.12537	5.0
1513.45996	7.0
1515.02271	6.1
1515.55542	12.3
1515.87024	9.1
1516.23047	9.4
1517.23242	9.2
1518.97754	12.1
1521.00598	10.4
1522.66589	6.0
1522.84375	8.1
1523.31384	5.0
1523.53784	8.0
1524.07043	6.4
1525.22253	7.6
1526.00098	5.0
1526.98328	7.4
1528.56689	6.6
1529.11682	6.2
1529.60962	8.0
1530.5293	7.0
1531.90613	12.7
1532.29724	6.3
1532.66125	7.0
1535.10925	6.1
1535.24402	8.0
1536.50232	5.0
1536.97461	6.0
1539.26892	7.0
1540.66309	6.0
1540.86633	14.0
1542.05957	6.0
1543.36597	8.1
1548.10034	10.0
1548.68726	10.2
1549.36414	6.1
1551.48291	5.2
1555.82336	9.4
1557.38782	11.3
1560.53088	5.2
1561.16895	8.1
1563.91016	7.0
1564.22925	5.0
1565.99878	10.0
1566.97583	24.0
1567.88281	6.0
1569.59692	6.3
1570.97229	5.0
1571.64319	7.1
1573.18921	5.5
1575.2262	6.0
1575.38477	8.1
1578.23108	10.0
1579.05127	7.0
1579.71216	7.0
1580.57837	7.1
1581.14844	10.1
1581.35657	9.4
1581.76416	9.0
1582.14807	10.3
1582.69934	5.0
1584.31946	10.0
1584.75317	9.2
1585.82629	7.0
1586.03186	6.0
1586.55786	6.0
1586.64844	12.0
1586.80835	7.0
1587.71863	5.3
1588.45325	8.2
1589.07056	7.0
1591.4718	7.2
1592.14087	6.3
1592.40979	8.1
1593.83386	6.2
1594.05786	5.2
1594.28674	5.0
1594.94263	5.1
1595.52344	7.0
1596.73792	8.3
1600.47485	5.0
1600.68726	7.2
1601.14014	5.0
1605.03955	5.2
1605.31909	7.0
1606.42224	5.1
1608.81323	12.1
1609.02417	5.1
1610.12451	8.0
1610.20166	11.3
1610.37769	5.1
1610.79773	7.3
1614.24597	6.0
1616.36633	6.1
1617.28857	17.1
1618.09644	6.2
1618.99561	11.0
1619.5033	10.0
1619.70715	5.3
1620.0802	7.0
1621.18835	6.0
1621.32703	5.1
1621.53467	7.1
1622.0509	5.0
1622.43542	9.1
1623.3363	6.0
1623.61353	6.0
1624.35303	7.1
1626.87537	8.4
1627.89099	5.0
1628.65466	6.0
1629.44141	10.2
1629.60388	5.2
1630.04346	5.0
1632.07764	5.2
1632.19727	9.0
1632.91943	7.3
1633.70349	7.1
1633.96484	8.7
1634.16711	6.0
1635.70215	6.4
1637.20593	6.1
1638.69055	6.0
1639.01111	11.6
1641.50439	5.0
1642.68335	12.6
1644.96411	7.0
1645.3208	9.8
1646.37146	7.6
1646.57581	8.4
1647.63977	9.0
1647.82593	7.0
1648.38245	8.3
1648.87366	8.1
1649.54895	5.0
1649.89587	8.2
1650.01477	9.0
1651.24878	9.2
1652.60132	5.0
1654.79907	7.6
1655.13721	5.0
1656.16992	6.0
1657.5708	11.3
1657.67053	8.3
1658.60657	5.4
1658.98694	5.2
1661.2113	9.3
1664.021	6.2
1665.30725	7.1
1666.06274	9.1
1667.4137	5.0
1667.81189	6.0
1668.09326	8.2
1669.38135	5.0
1669.52039	7.2
1670.34204	8.0
1671.65479	5.0
1672.51733	6.3
1673.20239	5.1
1674.59851	6.8
1674.75098	7.1
1676.96912	6.8
1679.41919	6.3
1679.75317	5.0
1680.83447	7.0
1681.42224	7.1
1682.15112	5.2
1682.40344	8.6
1683.09216	7.0
1684.26868	10.0
1684.76257	8.1
1685.53967	5.0
1686.27039	12.3
1686.36377	6.1
1686.78772	5.0
1690.74683	5.1
1691.14624	10.3
1694.16589	6.1
1697.54431	7.2
1697.94592	9.0
1699.38672	6.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GOZ
PEPMASS=349.313063
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -85.9974; sirius atomic difference: -8C, -2H, 2N, -1O; buddy atomic difference: -3C, -2H, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GOZ
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GOZ
SCANS=382
ADDUCT=[M+H]+
EXACTMASS=348.30576318803304
FORMULA=N/A
SPLASH=splash10-003r-3449110000-6f778c68e3d9af4cf4e3
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
50.04077	43.7
50.06371	11.0
50.14895	6.0
50.71414	6.3
51.05043	7.0
51.18985	7.0
51.25961	10.0
51.56182	5.6
51.62566	6.0
51.79057	8.3
51.81893	9.2
52.23312	6.0
52.25385	6.0
52.62364	10.4
52.65672	7.0
52.7193	9.1
52.86668	5.3
53.07381	6.0
53.08997	8.3
53.14471	5.0
53.37507	13.5
53.45451	6.1
53.65176	7.1
53.79042	5.0
53.89155	6.2
53.99945	5.0
54.08526	5.0
54.16515	7.2
54.33967	6.4
54.53351	6.0
54.67346	8.0
54.85553	9.0
55.04682	6.0
55.27042	8.6
56.03403	13.0
57.00763	5.0
57.13039	5.1
57.31618	7.1
57.71289	6.2
57.93869	11.1
58.09375	6.4
58.15883	8.7
58.20963	5.0
58.22715	7.1
58.4023	5.1
58.56456	7.0
58.72704	12.0
58.94257	8.1
59.01458	119.2
59.05121	12.2
59.07037	17.0
59.33947	9.0
59.42786	6.1
59.70226	7.0
59.87518	5.0
59.8885	9.0
60.46234	8.1
60.99052	181.4
61.07939	6.1
61.12183	7.8
61.15097	5.1
61.21749	5.1
61.39331	8.2
61.56422	7.1
61.61373	6.0
61.9423	6.0
62.05564	8.0
62.4085	5.0
62.56256	5.1
62.80663	7.3
62.9351	5.0
63.08529	10.2
63.23111	13.4
63.36574	5.6
63.40926	9.2
63.56447	5.0
63.79327	8.0
63.89407	6.0
64.00368	70.3
64.01772	55.0
64.13265	8.1
64.25478	8.2
64.69413	7.0
64.84644	9.2
65.00517	82.7
65.02862	22.8
65.07161	16.2
65.17472	6.0
65.23505	6.2
66.0806	9.1
66.14228	18.2
66.16936	12.1
66.24385	7.0
66.52028	5.2
66.66926	7.0
66.99272	9.0
67.609	5.0
67.90638	6.0
67.99619	5.0
68.7216	6.0
69.00237	46.6
69.03371	8.2
69.0929	5.0
69.46041	9.0
69.79416	7.4
70.14102	27.1
70.79089	7.2
71.23273	5.6
71.77826	9.0
71.80256	11.0
72.18697	12.1
72.56749	5.2
72.74344	5.0
73.00723	71.2
73.03008	32.2
73.0519	15.1
73.11073	9.2
73.35185	9.2
73.45448	6.2
73.52775	14.1
74.01103	29.0
74.10468	9.3
74.17362	5.1
74.21811	8.0
74.29718	7.0
74.35651	8.1
74.52489	6.0
74.56186	6.5
74.62128	5.5
74.64373	6.2
74.86173	8.0
74.9922	31.7
75.01563	12.0
75.05644	6.2
75.0789	7.2
75.63276	7.1
76.3476	12.1
77.02486	82.3
77.06135	12.1
77.12112	8.3
77.19896	5.0
77.29259	14.3
78.19249	8.1
78.44614	11.1
78.56943	7.6
78.88364	11.1
79.11192	12.8
79.22021	5.1
79.58805	5.0
79.73779	7.3
79.85301	7.4
80.29086	11.4
80.46427	11.4
80.73828	6.2
80.81028	6.0
80.99363	72.7
81.03468	7.9
81.08369	5.0
81.35763	6.0
81.82899	15.1
81.94315	7.0
82.02117	16.0
82.14661	5.2
82.70286	5.1
82.79288	8.2
82.89719	7.3
83.01641	40.0
83.06824	7.0
83.98792	56.5
84.01208	29.0
84.04337	12.0
84.40415	11.8
84.6064	16.1
84.9883	133.2
85.00716	123.1
85.03371	21.5
85.07404	20.1
85.12437	16.3
85.21237	13.7
85.33083	6.1
85.56406	7.0
85.92462	8.3
86.15653	5.6
86.19113	9.1
86.56345	5.2
86.66572	5.0
86.71365	6.0
86.89247	9.4
87.00298	22.2
87.03979	38.1
87.28061	7.1
87.46805	9.2
87.86554	8.0
87.92986	6.0
88.07618	5.2
88.15604	6.1
88.47884	8.2
88.57019	5.1
89.0078	16.3
89.25217	10.1
89.30659	10.0
89.34995	5.0
89.50292	6.4
89.60947	5.3
89.67459	5.2
90.10227	5.5
90.37737	6.0
90.80856	6.1
91.0218	30.1
91.04368	31.0
91.09905	10.0
91.70138	8.0
91.75089	5.0
91.80599	9.3
91.88826	9.0
91.95421	5.2
92.27896	10.0
92.53253	6.1
92.66496	18.2
92.71465	6.1
93.01672	935.7
93.07463	26.1
93.11377	26.2
93.15096	12.0
93.17381	14.1
93.19566	5.0
93.22887	6.0
93.25645	14.3
93.30445	9.0
93.38424	16.1
93.41722	11.0
93.50332	7.1
93.55582	7.1
93.60021	6.0
93.62328	5.3
93.75563	7.1
93.90564	10.1
94.0201	62.9
94.09464	7.1
94.19478	6.0
94.30684	10.0
94.62381	7.1
94.70788	9.0
94.79681	10.0
94.89184	11.4
95.01262	1265.2
95.0628	66.1
95.09837	22.2
95.19798	18.3
95.23308	13.3
95.32236	8.0
95.35036	7.2
95.37798	14.2
95.4679	8.0
95.50016	7.2
95.55734	11.1
95.60358	11.6
96.01177	91.1
96.05149	42.0
96.18089	11.1
96.20902	9.2
96.31047	12.2
96.4185	6.1
96.49605	5.0
96.89769	6.2
96.95489	43.8
97.00886	144.0
97.06136	22.3
97.10408	19.4
97.18597	7.4
97.54106	10.2
97.65066	5.0
97.70535	14.2
97.90382	7.0
98.29573	13.2
98.5005	8.1
98.77937	6.0
99.01424	12.0
99.13886	11.2
99.20271	5.2
99.53904	8.0
99.89317	5.3
100.22102	8.0
100.26697	7.2
100.92818	35.2
100.9818	35.4
101.05805	21.9
101.70762	7.0
101.73134	8.2
101.92299	24.7
102.2953	6.1
102.54208	12.1
102.90826	7.0
102.97267	213.1
103.03927	14.0
103.12943	10.1
103.26333	8.0
103.66109	7.2
104.49663	5.0
104.55526	5.0
104.878	9.0
105.00146	5.0
105.0387	17.3
105.07393	29.6
105.13258	10.9
105.28836	8.0
105.37483	7.4
105.99625	35.5
106.09126	6.0
106.13851	8.0
106.37495	6.0
106.51694	8.2
106.57318	7.9
106.86642	6.0
106.95535	8.0
106.98826	232.9
107.01386	68.4
107.08889	11.5
107.14491	10.4
107.49571	5.0
107.52544	8.0
107.65035	6.0
107.82352	8.4
108.01379	6.0
108.08512	15.0
108.19842	10.0
108.24632	6.2
108.27103	19.7
108.32372	12.1
108.47338	7.2
108.55362	5.6
108.62255	6.0
108.95888	12.0
109.0133	105.0
109.20283	7.1
109.3707	7.1
109.47808	8.3
109.69954	6.4
109.75484	8.0
109.88108	5.1
109.9772	5.1
110.03244	41.1
110.06539	11.7
110.19384	6.0
110.39292	10.1
110.41216	15.9
110.60355	6.0
110.82169	5.0
111.16533	6.1
111.28612	5.2
111.32851	24.5
111.395	11.1
111.51009	13.1
112.81579	5.1
112.98406	119.4
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1198.18079	7.0
1200.03735	5.6
1200.4248	8.0
1200.70679	6.0
1201.04077	5.0
1202.98291	9.4
1203.46643	6.0
1203.8075	9.1
1204.38171	7.0
1206.00916	7.6
1206.58167	5.5
1207.12952	9.1
1207.54797	8.0
1208.80493	7.3
1209.08276	12.0
1209.32214	8.2
1210.4646	9.2
1211.07764	9.0
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1213.27368	5.0
1214.23682	6.4
1215.99512	5.0
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1219.55042	5.3
1220.79553	5.0
1223.54199	6.1
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1225.00684	8.3
1225.46838	9.0
1227.39685	6.1
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1240.00464	5.0
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1248.13538	8.0
1248.33801	6.1
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1251.41956	12.0
1252.55591	5.1
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1255.58154	7.0
1256.17761	7.1
1256.47571	7.1
1258.35095	6.1
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1259.07886	8.0
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1259.30261	6.0
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1262.86633	6.1
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1298.62061	9.8
1299.04858	5.1
1301.93909	6.3
1302.37805	7.0
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1304.77966	8.1
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1308.5321	6.2
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1324.4563	5.6
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1325.72803	5.6
1326.5874	7.3
1327.41321	6.0
1328.62402	7.3
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1330.15894	5.0
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1333.39856	5.2
1334.50525	22.8
1334.99316	7.0
1338.25745	5.1
1339.99963	11.1
1341.40601	10.0
1343.10181	8.6
1343.32056	9.6
1345.66956	5.3
1347.12463	5.1
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1348.70374	7.0
1349.14575	8.2
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1352.01196	7.0
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1355.30469	7.2
1356.33801	5.1
1357.77441	8.0
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1359.24854	7.4
1359.41833	6.2
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1362.59631	6.0
1365.20178	6.2
1366.85071	5.1
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1369.65417	11.1
1370.37585	10.0
1371.62854	6.0
1371.86218	5.0
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1376.43469	8.2
1377.43188	6.2
1380.26453	6.0
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1381.60706	10.0
1382.1825	7.0
1382.69556	7.2
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1384.29395	5.0
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1385.19458	6.4
1385.37158	6.6
1386.36426	5.1
1387.94482	5.0
1391.87866	13.0
1392.58228	8.2
1394.10413	5.0
1394.61743	6.2
1394.93933	6.1
1396.39612	6.0
1396.63171	5.1
1396.71887	7.1
1397.27478	7.1
1398.08948	7.0
1399.52649	5.1
1400.03149	6.0
1401.47925	5.1
1401.80139	5.1
1402.74622	5.1
1403.43359	7.0
1404.55298	8.2
1405.02356	5.0
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1406.37805	8.2
1407.53967	5.0
1409.39038	8.1
1409.54102	8.0
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1410.83643	5.3
1412.51367	8.0
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1415.60059	5.3
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1418.27307	6.1
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1423.28845	9.1
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1424.88965	7.1
1425.62097	6.1
1428.05859	7.6
1428.2207	6.4
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1430.08948	5.0
1430.89209	7.0
1432.57361	7.5
1433.32251	6.0
1436.25476	5.0
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1438.42871	10.3
1438.73328	9.0
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1442.12842	6.0
1442.25842	6.2
1442.3479	6.2
1443.71912	6.2
1446.11633	5.0
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1447.22864	6.0
1447.40247	6.2
1447.99231	8.0
1449.93408	11.0
1453.25586	6.0
1455.15833	5.0
1455.43762	13.9
1456.82129	10.1
1457.45532	6.1
1457.6969	5.0
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1460.1427	10.3
1460.72595	8.6
1461.6842	11.0
1462.17004	10.7
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1463.34778	7.0
1465.17224	5.0
1467.79639	5.5
1469.12646	6.2
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1469.65332	5.0
1470.84033	5.0
1474.7738	8.1
1475.17603	8.1
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1477.35754	6.1
1477.62207	10.1
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1478.72302	7.2
1479.20593	5.0
1480.66553	5.0
1481.26147	7.0
1481.46667	9.8
1482.69641	7.1
1482.78491	5.1
1482.98413	9.1
1484.02161	5.1
1485.01575	7.1
1485.56824	9.0
1488.58191	8.4
1489.70386	8.1
1490.85522	7.0
1493.71277	5.1
1495.92358	8.3
1496.2627	7.0
1497.26099	16.1
1497.80469	7.6
1498.50305	6.1
1502.10583	5.1
1503.01343	7.0
1504.36987	6.1
1505.59351	5.0
1505.9939	6.0
1506.43896	6.0
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1508.19788	8.0
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1522.73022	5.0
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1523.78223	7.1
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1525.39441	5.2
1527.38818	10.1
1530.34802	7.0
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1533.37317	6.4
1534.00659	5.0
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1536.77039	27.1
1538.50024	7.1
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1542.12683	7.1
1544.4906	6.1
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1546.0863	6.3
1546.63232	8.0
1549.29456	6.1
1550.33289	7.1
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1554.44885	6.3
1556.20728	11.4
1557.58923	12.1
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1565.56567	9.0
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1574.3595	9.3
1576.02026	6.1
1578.13806	7.1
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1582.51562	9.2
1584.9801	17.3
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1600.77161	11.0
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1618.87842	11.1
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1636.97205	6.1
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1640.12817	5.1
1641.11597	6.5
1641.7782	6.2
1643.65515	6.4
1644.14832	9.0
1644.70276	5.3
1647.3584	5.1
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1651.43408	8.0
1652.55701	5.1
1656.11133	5.2
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1657.66199	9.0
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1666.4989	6.0
1666.9906	7.0
1667.146	5.1
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1668.9812	9.0
1669.54358	7.1
1672.24768	9.2
1672.52051	5.0
1672.6261	9.0
1674.35022	5.0
1674.46729	8.2
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1677.33154	8.0
1677.63684	6.0
1677.84827	5.0
1678.62354	6.1
1678.9751	6.1
1679.46936	7.0
1681.0863	6.3
1682.8114	9.2
1683.34949	8.2
1685.81677	5.3
1686.24426	5.0
1687.53967	13.2
1688.11768	8.2
1688.38708	6.2
1693.24524	15.3
1693.48108	6.1
1694.39746	7.3
1694.63757	6.0
1695.60559	6.0
1699.03125	5.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GP0
PEPMASS=349.320437
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=27.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -85.9901; sirius atomic difference: -4C, -2H, 2N, -4O; buddy atomic difference: -4C, -2H, 2N, -4O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GP0
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GP0
SCANS=383
ADDUCT=[M+H]+
EXACTMASS=348.31313681
FORMULA=N/A
SPLASH=splash10-001j-0109000000-0fb70c18501e3b0e4c2f
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
121.06355	21.0
122.08479	23.0
136.09514	74.0
137.11177	28.0
149.10332	25.0
162.11287	34.0
167.03433	19.0
175.14493	23.0
189.13779	22.0
203.02136	29.0
219.16971	19.0
233.2001	11.0
276.26315	25.0
295.22058	25.0
307.9397	19.0
319.08795	30.0
324.90775	27.0
329.28897	56.0
331.30908	453.0
332.26913	43.0
332.30963	100.0
335.29031	26.0
342.99664	26.0
347.17093	20.0
347.29813	30.0
347.35452	37.0
348.30612	42.0
349.15039	26.0
349.28696	47.0
349.32123	312.0
350.32147	96.0
351.18793	20.0
351.29117	29.0
351.34332	26.0
352.35962	51.0
461.29004	26.0
563.24323	16.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GP1
PEPMASS=349.313171
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=27.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -85.9973; sirius atomic difference: -3C, -2H, -3O; buddy atomic difference: -3C, -2H, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GP1
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GP1
SCANS=384
ADDUCT=[M+H]+
EXACTMASS=348.30587139
FORMULA=N/A
SPLASH=splash10-001i-0009000000-9dbd10e98139aa78938f
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
79.03064	72.0
95.08369	25.0
107.04933	82.0
109.16623	96.0
113.07467	67.0
115.06627	77.0
117.07966	83.0
119.04073	18.0
130.06819	31.0
135.08067	52.0
147.08356	81.0
148.12617	18.0
149.09848	78.0
153.12758	58.0
193.12758	33.0
203.14162	142.0
211.1104	71.0
223.0173	54.0
223.10913	69.0
233.06631	42.0
235.16702	80.0
246.09988	75.0
251.23125	61.0
267.13724	64.0
286.80594	20.0
291.1936	68.0
295.28378	67.0
296.28171	77.0
302.88959	106.0
306.73557	80.0
308.26727	55.0
309.26193	81.0
313.09186	42.0
313.29193	86.0
314.297	97.0
320.90964	99.0
328.19165	44.0
328.27106	49.0
329.25616	76.0
329.28168	105.0
330.2789	62.0
330.93506	71.0
331.30115	3362.0
332.30746	773.0
332.3656	50.0
333.13867	122.0
333.30869	157.0
333.47131	31.0
334.41791	36.0
334.76239	82.0
334.93689	17.0
336.25656	101.0
336.38504	43.0
341.8736	11.0
347.05521	62.0
347.25507	282.0
347.29007	128.0
348.26041	194.0
348.30133	74.0
348.56357	30.0
349.1846	423.0
349.23944	107.0
349.2746	365.0
349.31281	608.0
349.59015	28.0
349.61243	29.0
350.22949	39.0
350.28201	109.0
350.31613	252.0
350.89703	72.0
351.22226	132.0
351.25665	194.0
351.28714	213.0
351.33771	84.0
352.31403	49.0
352.4584	16.0
359.2861	33.0
359.41464	96.0
359.79068	87.0
359.89267	79.0
362.81161	82.0
364.8284	23.0
368.28793	312.0
369.33484	59.0
371.23709	54.0
372.82425	56.0
387.25085	59.0
415.24228	49.0
425.27823	61.0
450.21921	50.0
584.69531	66.0
590.56195	18.0
629.74371	49.0
648.19733	18.0
1050.578	18.0
1515.79504	18.0
1787.79749	48.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GP2
PEPMASS=349.317871
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -85.9926); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GP2
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GP2
SCANS=385
ADDUCT=[M+H]+
EXACTMASS=348.31057109375
FORMULA=N/A
SPLASH=splash10-000t-4449211100-e753a6efec9c6ef502b8
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
50.07042	9.0
50.10327	9.0
50.16214	11.0
50.19019	6.0
50.30584	5.2
50.38555	7.0
50.43651	8.0
50.50135	5.0
50.68776	9.0
50.70168	6.0
50.72204	6.0
50.84295	8.1
51.01873	6.0
51.11514	7.0
51.20377	11.1
51.25437	5.2
51.28792	5.2
51.34917	6.0
51.4118	5.2
51.44384	6.0
51.50355	5.0
51.54678	6.0
51.72509	9.6
51.7363	7.0
51.76121	6.0
51.80604	8.1
51.82307	6.0
51.96781	5.2
52.00964	6.1
52.17171	7.5
52.26189	6.0
52.29473	5.0
52.41753	5.0
52.49858	8.0
52.57379	5.0
52.78187	8.2
52.92306	7.0
52.93405	7.2
52.94835	11.1
52.99026	5.1
53.09789	5.2
53.18298	11.4
53.23699	6.0
53.44387	7.1
53.68071	5.0
53.7721	5.1
53.78787	5.2
53.81404	10.1
53.86452	12.0
54.05436	5.1
54.08599	17.0
54.22271	6.4
54.27166	7.0
54.32178	5.1
54.46748	7.6
54.48109	7.0
54.49289	5.1
54.6338	6.0
54.87846	7.4
55.02419	6.1
55.11573	6.1
55.18535	7.4
55.21955	5.4
55.29945	6.1
55.30716	8.2
55.49977	6.2
55.76349	6.1
55.89009	8.0
56.0612	10.2
56.0985	5.1
56.17978	5.0
56.18876	5.0
56.20304	5.1
56.41265	5.0
56.66124	5.2
56.78827	6.2
56.87684	5.1
56.8958	7.0
57.03487	24.1
57.234	5.0
57.31791	12.4
57.37735	6.0
57.39944	5.0
57.44255	12.0
57.52029	7.1
57.70464	9.6
57.71902	7.0
58.00341	8.2
58.08857	8.3
58.51507	5.1
58.66059	7.2
58.73632	6.1
58.74513	7.1
58.89724	9.1
58.93277	5.0
58.9752	7.2
58.99674	6.0
59.01515	33.0
59.0388	12.0
59.08846	15.4
59.25477	5.1
59.37774	14.6
59.53202	16.7
59.7041	8.0
59.83643	8.1
59.87024	5.1
59.97914	6.2
60.01267	14.0
60.05092	6.5
60.06686	10.9
60.0786	6.1
60.16086	8.1
60.34266	9.6
60.64075	7.1
60.68033	9.1
60.69677	7.0
60.76746	6.1
60.80841	6.0
60.99024	46.9
61.00395	9.6
61.11354	6.1
61.1852	5.0
61.22748	5.1
61.5935	7.0
61.78845	11.2
61.89824	6.0
62.3311	7.0
62.43928	7.0
62.51772	6.3
62.65414	8.2
62.72084	7.1
62.74928	6.1
63.01551	6.0
63.14	9.0
63.15982	9.2
63.19409	5.1
63.21423	5.0
63.33289	5.0
63.4155	5.1
63.51453	10.4
63.66437	6.0
63.70518	5.1
63.78142	8.3
63.82722	8.2
64.02315	6.2
64.29935	8.1
64.43116	5.0
64.46343	5.1
64.54215	5.0
64.5901	6.0
64.68755	6.2
64.70997	7.2
64.88397	10.1
64.91759	10.1
64.96175	7.0
65.00413	16.8
65.01544	20.1
65.04234	11.2
65.16284	5.2
65.44793	6.0
65.45767	7.0
65.60397	5.0
65.63885	5.0
65.69416	7.0
65.78931	8.2
65.83908	21.0
66.11655	5.0
66.20716	8.0
66.22195	6.6
66.2349	5.2
66.28828	7.1
66.8819	8.2
66.91003	9.3
67.13997	6.2
67.18118	6.0
67.35703	6.4
67.39592	7.1
67.61476	5.0
67.67883	10.0
67.87925	9.1
67.89414	5.3
67.95761	7.0
68.02462	20.5
68.09101	5.5
68.10063	9.0
68.14183	5.0
68.24928	7.0
68.54688	5.1
68.63447	6.2
68.67822	8.0
68.90495	6.0
68.99288	16.2
69.00931	7.0
69.19209	9.0
69.20725	6.0
69.25676	7.2
69.58946	7.0
69.78754	5.1
69.81485	6.0
69.83046	5.0
69.98386	5.4
70.23674	6.1
70.36168	8.1
70.49158	8.0
70.50707	8.1
70.63222	6.0
70.68277	8.0
70.75756	8.9
71.01721	7.5
71.05248	41.0
71.08077	6.3
71.11071	5.2
71.12967	9.0
71.15266	9.8
71.16688	5.4
71.20573	8.4
71.21924	5.0
71.25738	8.1
71.5707	6.0
71.76941	9.0
71.90601	5.2
71.97212	5.1
72.03181	9.3
72.06631	9.2
72.12999	5.0
72.21163	5.6
72.2279	5.1
72.3855	6.1
72.4715	6.0
72.51214	5.1
72.56413	11.1
72.72824	6.0
72.78931	5.1
72.83339	5.0
72.86034	5.1
72.9684	11.1
72.9813	5.5
73.03778	26.8
73.07437	11.6
73.24266	7.0
73.37751	5.0
73.44717	5.0
73.68008	5.1
73.76714	5.1
74.05974	8.0
74.14413	5.2
74.33107	9.2
74.47052	6.0
74.81792	9.4
74.8616	7.1
74.99883	10.0
75.01616	6.0
75.05379	9.0
75.11566	5.0
75.25745	6.0
75.30101	6.8
75.41765	7.3
75.47638	8.0
75.5235	8.0
75.54779	7.2
75.63881	13.0
75.67381	7.1
75.71302	6.1
75.7635	5.0
75.81814	15.0
75.90798	5.1
75.93462	6.5
76.00685	5.4
76.04611	7.1
76.09724	5.2
76.18529	8.2
76.22867	5.0
76.42667	6.0
76.5577	6.1
76.68146	8.4
76.88631	6.0
77.02221	16.0
77.04865	6.2
77.07854	5.2
77.21873	5.1
77.39211	7.1
77.43693	5.4
77.44626	6.0
77.5948	5.0
77.77937	7.0
77.80983	6.0
78.18429	5.0
78.20247	5.0
78.37042	5.0
78.39474	6.2
78.50532	7.2
78.57882	5.1
78.59364	6.0
78.71025	5.0
78.81457	6.0
78.86134	5.1
78.98743	5.1
79.09802	7.1
79.22051	5.0
79.27163	5.0
79.29834	5.0
79.33765	8.0
79.45814	8.0
79.53795	11.6
79.60894	7.1
79.62647	6.1
79.63527	6.3
79.93496	10.1
80.22976	6.0
80.49652	7.1
80.53625	5.2
80.55643	6.0
81.01282	5.0
81.06207	7.0
81.16221	5.1
81.2402	15.0
81.32499	6.2
81.75082	5.0
81.99757	6.1
82.05111	5.1
82.06065	6.6
82.10353	5.0
82.44144	9.2
82.45967	9.2
82.53658	5.4
82.70821	8.0
82.72438	5.6
82.78912	6.0
82.98711	12.0
83.08172	6.0
83.15762	6.3
83.17852	7.0
83.23251	5.0
83.31875	6.1
83.37839	7.2
83.62524	8.4
83.73885	5.2
83.75459	6.0
83.83075	6.0
83.97002	5.2
83.99368	9.0
84.01062	30.3
84.03312	5.0
84.0594	5.0
84.09819	14.2
84.44701	6.0
84.61048	5.1
85.00462	41.9
85.01354	18.9
85.04	12.1
85.05379	10.0
85.09286	10.1
85.23329	14.2
85.53879	5.0
85.66621	10.1
85.74321	5.0
85.75725	7.4
85.80447	10.2
85.85651	5.1
85.97173	6.0
86.10434	7.0
86.27898	5.4
86.57269	7.4
86.70264	5.0
86.7347	5.1
86.86254	7.0
87.02892	7.0
87.04929	30.2
87.18626	6.0
87.26686	6.0
87.42501	6.1
87.44102	6.0
87.52988	10.0
87.69681	7.4
87.71147	7.1
87.7901	6.0
88.01798	12.1
88.02711	8.3
88.04452	12.4
88.23764	7.5
88.38375	6.4
88.60313	6.1
88.80909	8.0
89.02067	72.5
89.0536	24.7
89.07409	13.2
89.09154	7.5
89.11077	8.8
89.73056	9.1
90.04393	9.0
90.29697	7.0
90.40804	7.0
90.71648	6.2
90.73601	8.1
90.78286	7.0
90.92072	6.5
91.03889	20.3
91.05157	16.2
91.28082	12.0
91.31509	6.4
91.457	10.3
91.57356	8.1
91.7782	6.2
91.99209	6.0
92.04926	6.1
92.55683	7.2
92.62189	6.2
93.0182	474.5
93.03085	98.3
93.06116	33.4
93.09597	9.0
93.11551	21.0
93.13557	14.8
93.15135	22.0
93.16023	11.6
93.17429	8.1
93.25864	7.1
93.27599	10.0
93.41936	7.1
93.49249	8.0
93.60838	9.2
93.69187	7.2
93.7034	15.0
93.72894	8.1
94.02403	132.8
94.0526	31.4
94.15224	6.2
94.19639	14.8
94.24268	6.0
94.27133	8.2
94.29559	6.0
94.4907	9.0
94.53634	6.0
94.61311	16.0
94.70889	7.0
94.93243	6.2
95.01317	1478.7
95.02709	321.6
95.05169	84.0
95.06896	58.7
95.10385	34.5
95.12292	21.3
95.14175	19.0
95.16251	8.4
95.17524	8.1
95.18917	12.0
95.21668	10.0
95.22761	16.6
95.24287	13.1
95.25905	7.2
95.29693	6.5
95.33497	13.0
95.37998	24.1
95.41315	8.1
95.46422	6.4
95.66468	6.1
95.70774	9.0
95.7301	9.0
95.95248	10.1
96.01414	121.4
96.02879	23.5
96.04977	36.2
96.06893	11.3
96.08128	8.0
96.11259	9.3
96.13472	9.1
96.20591	9.7
96.28159	7.0
96.39428	6.2
96.40682	10.2
96.57693	6.1
96.68419	7.0
96.72368	7.2
96.90273	6.4
97.05875	46.7
97.07912	7.0
97.10801	14.2
97.17691	6.2
97.26668	7.3
97.3466	9.5
97.46513	12.3
97.56831	6.2
97.58939	6.1
97.97677	6.1
98.03075	9.1
98.16197	9.2
98.18737	8.3
98.27859	8.0
98.29482	9.4
98.51767	6.0
98.65153	10.1
98.80262	16.0
98.82774	6.0
98.87963	6.0
98.95809	6.5
99.053	15.3
99.07628	13.0
99.11753	11.4
99.40807	6.0
99.77091	7.1
99.87628	6.2
99.90209	10.5
99.92933	6.0
100.23047	7.1
100.40622	8.0
100.61006	9.3
100.67346	11.0
100.83984	6.1
100.97062	11.0
101.02493	6.0
101.0674	7.1
101.28806	6.0
101.55027	6.0
101.8963	7.2
101.92947	7.0
102.30576	7.0
102.61144	7.1
102.69499	9.0
102.84917	10.0
102.94178	11.4
103.00442	10.2
103.14362	6.0
103.44997	6.0
103.7667	9.8
103.98965	7.6
104.4062	7.0
104.47384	7.1
104.78906	6.8
104.92142	7.2
105.40031	6.5
105.56433	7.0
105.71471	7.0
105.81647	6.8
105.99253	57.2
106.01736	33.6
106.02878	44.9
106.04971	10.0
106.06489	14.9
106.1785	7.2
106.22041	6.0
106.41139	9.2
106.56361	6.1
106.82816	8.5
106.87489	7.2
106.92696	9.0
106.98607	33.3
107.01485	15.5
107.06904	16.3
107.09087	10.5
107.56824	10.2
107.74247	7.0
107.75676	8.0
108.05029	14.0
108.08309	7.5
108.35168	8.5
108.41644	9.0
108.43147	6.3
108.50403	6.5
108.60955	7.0
108.65141	7.0
109.01055	87.7
109.04285	13.2
109.05756	9.6
109.07704	6.0
109.15032	7.4
109.19392	9.0
109.26973	10.1
109.41576	9.1
109.74536	6.1
109.8875	5.2
109.92209	7.4
110.09188	7.0
110.23812	5.5
110.25581	5.2
110.33846	6.0
110.43877	8.1
110.55894	11.0
111.00665	37.3
111.02718	6.4
111.0457	30.1
111.06044	17.0
111.12998	8.0
111.27586	6.2
111.39627	7.0
111.71386	11.1
111.77811	5.0
111.84333	5.4
111.9762	8.1
112.08091	5.1
112.17123	5.2
112.27054	5.1
112.47222	5.5
112.6381	5.0
112.76705	6.8
112.90924	6.1
112.9392	5.1
112.9589	8.2
113.0312	21.0
113.0494	6.0
113.07056	8.0
113.09808	24.0
113.12163	17.2
113.27613	7.2
113.31799	6.1
113.48306	6.0
113.49526	5.0
113.53523	7.0
113.7032	8.0
113.84054	10.0
113.86183	5.2
114.19529	9.3
114.52133	12.1
114.66936	5.0
114.7122	15.0
114.76427	10.0
114.90398	6.4
114.97089	7.3
114.99472	6.0
115.01944	6.0
115.10002	6.1
115.12118	8.0
115.13782	6.4
115.31124	5.1
115.34888	6.1
115.49867	5.1
115.51859	8.0
115.57062	6.0
115.63155	8.1
115.74349	6.0
115.7589	5.0
115.77436	5.0
116.00588	7.0
116.14209	6.0
116.70535	6.0
116.74864	9.0
116.79214	5.0
117.18061	8.0
117.25234	8.3
117.48763	5.0
117.51723	14.6
117.57732	10.1
117.84191	5.1
117.87045	11.0
117.89188	10.0
118.00752	6.0
118.0296	19.0
118.49761	8.0
118.63786	5.0
118.7305	5.1
118.81976	9.0
119.03113	13.1
119.04812	10.0
119.0601	9.0
119.10834	9.9
119.31693	9.0
119.39674	7.8
119.62422	6.0
119.64687	6.2
119.67345	6.1
119.77174	6.0
119.81886	7.0
119.96961	5.0
120.11366	5.1
120.36282	6.0
120.4067	8.0
120.68463	6.3
120.97398	6.2
121.03045	27.1
121.09031	10.2
121.11897	8.0
121.31837	6.1
121.5206	5.0
121.58584	5.1
121.71294	6.0
121.88767	5.0
121.96133	23.8
122.02393	6.0
122.17609	6.0
122.53429	8.2
122.59229	7.1
122.64289	7.1
122.75707	6.0
122.8944	6.0
123.02302	26.4
123.05315	8.0
123.07459	5.0
123.40632	5.0
123.51495	7.0
123.62634	7.0
123.73492	6.0
123.77311	6.0
124.02241	7.0
124.03568	76.1
124.07551	12.2
124.78914	6.1
124.84783	12.0
124.89272	5.0
124.92561	7.2
125.06109	11.1
125.09094	6.0
125.1806	7.3
125.6898	6.1
125.8078	8.0
125.90627	9.6
125.96344	51.7
125.98897	13.5
126.0415	8.2
126.20096	5.0
126.62191	8.5
126.76292	5.2
126.91867	5.4
126.99838	6.0
127.06663	9.2
127.20119	7.2
127.30076	5.2
127.4799	5.0
127.49016	8.0
127.54545	7.2
127.6398	9.0
127.77213	6.0
127.92513	5.0
128.00409	11.1
128.05579	22.3
128.40526	7.0
128.44371	5.2
128.50606	7.0
128.55124	8.2
128.93884	6.1
128.995	18.1
129.0204	11.0
129.18445	10.2
129.26656	8.4
129.44437	5.0
129.5871	8.1
129.99773	38.8
130.01619	6.0
130.07545	10.0
130.32713	11.0
130.35782	5.2
130.51443	5.1
130.57343	5.0
130.65251	8.2
130.94029	20.0
130.9937	36.8
131.00955	19.0
131.02669	41.7
131.0498	13.0
131.17018	5.0
131.21959	6.0
131.38713	5.0
131.57887	9.1
131.69769	5.6
131.8479	5.0
132.11412	6.1
132.16689	6.1
132.24521	6.2
132.26659	7.0
132.59833	6.6
132.70245	7.0
132.78209	8.0
132.94701	9.1
132.96642	5.0
133.03107	20.4
133.08873	7.0
133.18294	7.2
133.44917	5.1
133.61035	7.3
133.67274	7.0
133.75545	5.0
133.78531	6.0
133.97044	12.2
134.05878	5.2
134.0793	7.2
134.20041	8.0
134.28426	6.1
134.59126	6.2
134.69606	7.4
134.75433	8.5
134.84425	6.5
134.92467	5.1
135.00099	34.9
135.02219	8.1
135.07559	21.0
135.18173	7.1
135.26987	16.6
135.41675	5.1
135.45682	5.0
135.55476	5.2
135.74689	6.1
135.79933	9.3
136.03906	15.3
136.17403	6.1
136.27252	8.2
136.28545	6.0
136.39278	5.0
136.47379	9.0
136.53014	5.1
136.75987	13.0
136.81219	8.0
136.92886	26.1
137.09904	7.0
137.25517	7.0
137.41376	10.2
137.49054	5.0
137.58531	5.0
138.05214	6.2
138.15332	7.1
138.41281	8.3
138.52011	8.9
138.58911	7.2
138.61705	7.0
138.93684	5.1
138.99808	50.0
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GP3
PEPMASS=349.31788
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=27.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -85.9926); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GP3
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GP3
SCANS=386
ADDUCT=[M+H]+
EXACTMASS=348.31057960000004
FORMULA=N/A
SPLASH=splash10-0002-0009000000-0dd3d1cb471b3cd1c31c
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
88.80481	29.0
98.97453	24.0
116.98833	23.0
123.11903	19.0
136.08145	18.0
139.08502	68.0
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207.06616	23.0
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266.27304	14.0
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309.29446	28.0
316.13287	27.0
320.22269	22.0
322.17838	35.0
326.13513	26.0
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331.25211	18.0
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332.31793	24.0
347.26471	46.0
347.29944	27.0
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349.31656	737.0
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350.18134	11.0
350.27298	60.0
350.31876	218.0
350.77567	30.0
351.18402	22.0
351.31482	71.0
351.76114	31.0
352.11002	34.0
352.24429	19.0
352.35547	110.0
352.72974	36.0
353.35376	18.0
361.28394	28.0
367.24921	21.0
397.37939	14.0
419.34973	11.0
431.23196	21.0
514.17737	13.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GP4
PEPMASS=349.330658
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=10.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -85.9798); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GP4
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GP4
SCANS=387
ADDUCT=[M+H]+
EXACTMASS=348.323357958984
FORMULA=N/A
SPLASH=splash10-1001-1319000000-428bc3ed21d08adc6e95
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
57.06953	1472.3
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57.07076	3505.0
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76.02695	10320.8
76.02759	3349.7
76.02821	2805.9
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76.0301	8396.5
76.03073	3932.7
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77.02213	30496.6
77.02277	39975.9
77.02341	30505.1
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77.0247	6083.7
77.02534	2181.1
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91.05172	1547.7
91.05254	3223.1
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91.05419	6652.4
91.05502	5607.6
91.05584	3184.9
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93.03249	2833.6
93.03335	5427.8
93.03419	19269.3
93.03505	63270.4
93.0359	116141.6
93.03675	163022.8
93.0376	139486.2
93.03845	84297.4
93.03931	33288.1
93.04015	8670.3
93.04101	2969.3
93.04184	3034.5
93.04269	1950.9
93.04354	1358.6
94.03307	2505.7
94.03394	16892.7
94.0348	32478.6
94.03567	45402.5
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94.0374	22603.4
94.03826	11258.9
94.03912	8408.7
94.03999	2441.8
94.04153	6204.8
94.0424	4638.9
94.04327	1947.3
95.02938	457.5
95.03026	2815.8
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95.03465	55110.4
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111.04485	2456.5
111.04596	5723.8
111.04707	8812.5
111.04818	9449.5
111.04929	7073.9
111.0504	3510.3
111.05151	1134.4
116.04942	2231.3
116.0506	5145.6
116.05179	8271.5
116.05297	9506.9
116.05416	8022.3
116.05534	4916.8
116.05653	2070.9
117.06513	1767.4
117.06634	8078.4
117.06754	9967.3
117.06874	29490.2
117.06994	108299.1
117.07114	288125.8
117.07234	482111.2
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117.07475	428532.0
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117.07715	75759.2
117.07835	21218.8
117.07955	9574.0
117.08076	7005.0
117.08195	940.2
118.06991	22617.7
118.07112	79032.9
118.07234	128630.2
118.07355	159204.2
118.07478	161871.1
118.07599	170428.5
118.07721	156153.1
118.07842	100481.4
118.07964	40440.6
119.06544	16421.2
119.06667	74239.7
119.06791	201981.4
119.06914	339061.9
119.07037	398371.8
119.0716	284478.7
119.07284	155045.2
119.07407	53230.0
119.0753	30468.0
119.07667	35316.2
119.0779	37177.5
119.07913	27517.4
119.08036	13321.5
120.07005	1986.2
120.0713	6991.5
120.07256	12253.4
120.0738	15377.5
120.07505	11555.1
120.07629	6592.2
120.07755	1626.7
133.08186	1971.2
133.08333	4623.5
133.08478	7451.3
133.08624	8587.5
133.08769	7107.1
133.08914	4041.2
133.09061	1394.5
135.07861	921.5
135.08011	5611.0
135.08159	13596.3
135.08308	22335.5
135.08456	24518.7
135.08606	16500.6
135.08755	8315.4
135.08904	1983.6
136.082	1750.6
136.08351	4244.6
136.08501	7372.7
136.08652	9580.5
136.08803	9326.9
136.08952	6619.7
136.09103	3216.1
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137.07515	966.5
137.07668	2355.7
137.07819	6906.6
137.07971	11748.2
137.08124	13097.3
137.08276	8750.5
137.08429	2887.5
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140.32072	2061.4
140.3223	3466.3
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140.32545	3856.3
140.32703	2622.5
187.22121	2791.0
187.22365	4260.5
187.22607	4785.9
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187.23093	2241.8
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351.20139	317505.2
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351.24509	10439.4
351.25134	1462.2
351.28278	16957.9
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379.3089	3226.0
379.31592	4705.5
379.32291	4816.6
379.32993	3451.3
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390.1734	2362.9
390.18073	3643.2
390.18802	4208.6
390.19534	3787.0
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392.37573	2573.4
392.38309	4118.5
392.39047	4563.3
392.39783	3589.6
392.40521	1850.7
448.55518	1805.7
448.56421	3631.1
448.57321	4849.7
448.58221	4651.2
448.59125	3170.6
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GP5
PEPMASS=354.317959
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=27.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -80.9925; sirius atomic difference: -7C, -3H, 1B, 2N, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GP5
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GP5
SCANS=388
ADDUCT=[M+H]+
EXACTMASS=353.31065918
FORMULA=N/A
SPLASH=splash10-0kaj-2439000000-b7bb7c786e4be43e5de5
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
75.27647	20.0
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1910.17871	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GP6
PEPMASS=354.322652
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=27.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -80.9878; sirius atomic difference: -7C, -3H, 1B, 2N, -2O; buddy atomic difference: -7C, -3H, 5N, -4O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GP6
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GP6
SCANS=389
ADDUCT=[M+H]+
EXACTMASS=353.31535217000004
FORMULA=N/A
SPLASH=splash10-0il0-1419000000-1fdb032b25ee3833a8d7
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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355.2421	32.0
355.28195	76.0
355.33463	36.0
356.24646	27.0
357.14609	33.0
357.20145	30.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GP7
PEPMASS=355.282039
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=27.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -80.0285; sirius atomic difference: -9C, -8H, 6N, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GP7
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GP7
SCANS=390
ADDUCT=[M+H]+
EXACTMASS=354.27473871
FORMULA=N/A
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MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GP8
PEPMASS=357.335488
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=27.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -77.975; sirius atomic difference: -4C, 2H, -2O; buddy atomic difference: -4C, 2H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GP8
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GP8
SCANS=391
ADDUCT=[M+H]+
EXACTMASS=356.32818847
FORMULA=N/A
SPLASH=splash10-0a4r-0669000000-54cfa14f779c9be8d49f
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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1902.20984	20.0
1908.02393	20.0
1920.56702	20.0
1924.84729	20.0
1982.56238	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GP9
PEPMASS=358.166351
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=40.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -77.1441); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GP9
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GP9
SCANS=392
ADDUCT=[M+H]+
EXACTMASS=357.159051318359
FORMULA=N/A
SPLASH=splash10-014i-1911000000-e073d0ecf1e209fda02d
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap
IONIZATION=ESI
CHROMATOGRAPHY=LC
86.85236	6467.9
86.85298	8113.4
86.85359	8572.1
86.8542	7638.3
86.85481	5785.5
86.97237	3129.1
86.97298	7248.7
86.9736	8573.7
86.97421	6990.8
86.97482	3968.5
89.56071	3106.9
89.56135	7105.9
89.56199	9406.5
89.56263	9702.2
89.56327	8241.6
89.5639	5772.3
96.76559	4527.7
96.76631	6739.2
96.76703	7492.0
96.76775	6984.0
96.76847	5613.6
109.99051	3007.0
109.99138	15206.9
109.99226	30741.1
109.99313	39005.6
109.994	34040.8
109.99487	19656.2
109.99574	5661.0
110.47151	4951.5
110.47239	7918.2
110.47327	8926.0
110.47414	7924.3
110.47502	6004.9
113.33733	5188.0
113.33823	7149.8
113.33915	8141.2
113.34006	8247.3
113.34097	7702.9
113.34188	6923.3
113.3428	5882.1
118.18787	5746.2
118.18884	7455.5
118.18981	8380.6
118.19078	7859.0
118.19175	5930.1
120.07732	2407.3
120.07832	8025.4
120.07932	12607.6
120.08031	12863.7
120.0813	8333.0
120.0823	2278.5
120.54002	3917.5
120.54102	7659.1
120.54202	9889.2
120.54301	9198.3
120.54401	5235.4
122.57043	3302.2
122.57146	7189.4
122.57248	8397.0
122.57351	6798.4
122.57453	3577.9
123.78634	4642.0
123.78738	7114.2
123.78842	8722.0
123.78946	7790.3
123.7905	4415.3
124.97291	5575.3
124.97396	7231.7
124.97501	7931.7
124.97607	7276.6
124.97713	5151.8
166.08131	6793.5
166.08293	38464.9
166.08455	75667.1
166.08617	92811.6
166.08778	76865.6
166.0894	40896.5
166.09102	10250.1
166.09264	1193.0
193.07352	3999.0
193.07555	7371.9
193.07756	9292.1
193.07959	8836.2
193.08162	6715.4
193.9727	4938.6
193.97473	6886.7
193.97678	7999.6
193.97882	7427.0
193.98087	5535.8
197.39595	4636.6
197.39806	7745.5
197.40015	9470.9
197.40224	10803.9
197.40434	11011.4
197.40643	8746.8
197.40852	4761.5
197.49658	8734.9
197.49869	22280.3
197.50078	32267.7
197.50288	30827.8
197.50497	18389.3
197.50708	4217.9
202.20372	4401.7
202.20589	7316.3
202.20805	8948.6
202.21024	8460.2
202.2124	5938.9
210.87276	6364.3
210.87508	7511.7
210.87738	7546.8
210.8797	7304.7
210.88202	6838.4
210.88432	5565.2
212.26102	3456.7
212.26335	7697.5
212.26569	9472.6
212.26804	8033.3
212.27037	4454.2
215.048	4945.5
215.05038	7297.3
215.05276	8068.9
215.05515	7589.2
215.05754	6435.6
228.21277	6145.3
228.21538	8489.3
228.21797	9071.4
228.22058	7681.8
228.22319	5165.1
290.26303	5375.3
290.26675	7218.4
290.27051	7872.8
290.27423	7636.1
290.27798	6959.4
290.28171	6091.6
305.8894	5662.0
305.89343	7323.3
305.89749	8005.4
305.90152	7457.3
305.90555	5650.0
319.42944	4661.1
319.43378	6856.5
319.43808	8165.9
319.44238	8467.4
319.44672	7900.5
319.45102	6070.0
329.27615	3819.7
329.28067	7961.9
329.28519	9295.8
329.2897	7210.6
329.29422	3048.5
336.91049	2930.3
336.91516	6962.0
336.91983	9193.8
336.92453	8601.2
336.9292	6327.2
347.29926	6732.3
347.30414	8864.9
347.30902	9304.8
347.31393	8425.6
347.31882	7092.4
347.3237	5407.1
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GPA
PEPMASS=361.312516
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -73.998); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GPA
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GPA
SCANS=393
ADDUCT=[M+H]+
EXACTMASS=360.30521576232303
FORMULA=N/A
SPLASH=splash10-0a4i-2901000000-c116ff71ddd3459d9b5e
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
55.03815	1612.7
57.07093	4398.5
69.07073	2523.2
69.34322	1983.6
71.08633	6233.0
75.02713	3984.9
77.00639	6185.8
81.07076	2255.5
83.08624	2347.9
84.29379	1649.2
84.65313	1813.2
91.02145	6715.1
92.10754	1735.2
93.03677	2434.2
95.01694	30766.0
97.10177	2397.5
97.29627	1843.4
100.07608	5059.6
107.01665	1896.4
109.03234	174373.7
110.03149	2200.6
111.01141	13397.5
111.11774	2430.0
111.78283	1759.9
115.05779	1907.7
119.05209	6220.3
123.04678	6128.6
125.02657	33096.9
133.06776	24745.6
136.06104	5493.8
137.06303	2996.3
139.04138	2401.2
145.06801	3175.0
147.08417	20988.7
151.07861	4478.7
161.09874	6451.8
163.07942	5941.4
165.09492	7741.6
177.09549	5142.9
182.83752	1727.4
279.25089	4112.1
311.2735	2582.6
315.27026	3131.3
329.28583	17086.2
347.29495	4300.1
361.31699	12019.1
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GPB
PEPMASS=362.216431
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -73.0941; buddy atomic difference: -9C, -11H, 1N, 2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GPB
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GPB
SCANS=394
ADDUCT=[M+H]+
EXACTMASS=361.209130664063
FORMULA=N/A
SPLASH=splash10-01ot-1439000000-818079743cbebe430e7f
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap Velos
IONIZATION=ESI
CHROMATOGRAPHY=LC
75.1097	12.0
79.03963	20.7
81.22632	48.1
83.11722	85.1
85.12262	49.5
88.29617	15.3
89.12058	70.7
91.16729	36.2
93.15851	32.0
95.16378	143.4
95.85689	17.4
97.10986	582.2
99.05074	920.7
99.66318	14.1
101.02721	305.8
102.2129	47.0
105.19823	7.5
107.19558	17.9
109.09761	179.1
110.35777	18.5
111.18594	287.1
113.04114	701.6
114.11374	24.4
115.09618	349.4
117.13206	35.9
118.19124	19.9
121.16362	86.7
123.13223	331.5
124.13956	50.4
125.27078	103.8
127.12009	139.9
128.10815	30.9
129.14352	62.7
130.40564	22.5
131.2283	109.5
132.15768	52.8
133.09961	76.5
135.25824	11.5
137.35376	78.3
138.08281	27.5
139.09256	97.7
141.1113	245.0
141.96799	12.5
143.13133	23.2
145.11191	41.3
147.21739	34.1
149.22693	40.3
150.49527	54.2
151.21298	83.4
152.11195	12.8
153.21808	70.7
154.18759	7.7
155.17349	60.0
156.99188	486.3
157.60165	20.5
159.7585	91.7
161.24448	33.0
162.37894	11.0
163.27815	30.1
164.21907	20.6
165.16263	94.8
166.23367	23.8
167.18518	104.1
168.17932	28.2
169.17482	80.6
171.05182	113.9
172.47496	20.8
173.18314	15.5
175.26462	11.2
177.21689	82.8
178.12715	30.0
179.21486	90.4
180.10339	32.3
181.17258	164.2
182.2233	9.3
183.2657	45.8
185.21164	14.1
186.97847	66.5
188.24414	29.2
189.2023	14.9
191.19635	34.7
192.01562	39.4
193.2395	35.8
194.22281	13.8
195.14746	29.1
196.216	16.6
197.19623	68.4
199.15955	107.3
201.1853	29.6
203.27423	26.3
204.20148	35.5
205.13568	14.8
206.20706	34.5
207.33545	21.8
209.55521	10.9
210.34988	37.6
211.16156	118.0
213.21994	18.7
214.38428	22.0
215.18204	122.2
216.27808	62.0
217.20145	86.7
218.25427	13.7
219.3493	83.7
220.16113	13.8
221.15045	222.5
222.43686	43.1
223.35663	13.1
224.98209	16.0
226.19455	66.1
227.0817	29.4
227.69342	3.8
228.30841	6.1
229.1619	45.2
231.23904	104.5
232.11526	293.0
233.18362	7.9
234.20755	56.0
235.2265	14.6
236.22916	45.8
237.14804	30.5
238.33832	13.8
239.0387	7.4
241.20166	11.0
242.40234	7.7
243.32443	96.6
245.29163	73.4
246.23709	41.8
247.15677	105.7
248.22531	57.5
249.20322	32.6
251.32349	17.0
252.27744	11.3
253.32623	36.1
254.267	13.0
255.2341	65.6
256.16888	22.8
258.30261	36.7
259.24051	17.7
260.43225	56.1
261.1265	17.6
262.25101	8.8
263.43686	6.9
265.27972	18.3
266.29306	6.2
267.17844	5.1
269.2049	57.4
271.25464	90.7
273.26663	30.1
274.21451	15.0
275.11099	27.1
278.35184	12.7
279.4718	38.9
280.35477	12.2
281.29962	20.5
282.34613	10.4
283.18692	67.3
284.25793	22.1
285.23187	262.6
286.25436	52.1
287.52469	29.0
288.25131	20.9
289.17715	25.8
289.96716	7.5
291.28122	43.1
295.32144	62.6
297.3772	122.3
298.29855	566.1
299.18643	190.9
300.13989	20.7
301.63702	40.0
302.32797	150.7
303.29904	12.5
304.40533	67.1
305.21967	7.5
306.38705	23.5
307.40118	15.7
308.44376	10.4
309.10916	10.8
311.24512	67.1
314.21976	9.2
315.37653	35.1
316.31714	83.9
317.23874	231.2
318.23862	41.2
319.39456	30.1
320.21957	57.1
321.2522	17.9
326.16431	180.1
327.18137	505.3
328.25763	29.7
329.28244	224.6
330.26068	1178.1
330.97626	42.8
334.30435	77.5
334.91852	47.8
340.3111	25.7
342.32031	26.4
343.31949	443.7
344.30795	1210.7
345.19891	4302.8
346.12067	18.9
347.29669	138.6
354.33636	17.4
359.06836	7.1
361.26898	2493.0
362.31406	709.9
363.20395	271.5
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GPC
PEPMASS=362.218872
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -73.0916; sirius atomic difference: -11C, -13H, 4N, 1O; buddy atomic difference: -8C, -15H, 5N, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GPC
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GPC
SCANS=395
ADDUCT=[M+H]+
EXACTMASS=361.211572070313
FORMULA=N/A
SPLASH=splash10-0007-0459000000-547ef20db1dab30bf220
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
69.1825	2.4
81.22133	3.0
83.25221	3.1
85.16761	13.6
89.1793	3.2
92.85323	2.9
95.07475	26.6
97.14069	28.5
98.03189	2.6
99.03807	30.2
100.02974	15.6
101.11278	21.1
108.03954	8.1
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111.06	10.8
112.12807	9.7
113.05576	33.8
115.13629	30.7
122.05654	7.7
122.99334	112.7
123.98413	8.7
125.06189	26.3
128.14523	3.0
131.13184	12.4
134.1134	7.8
135.10846	14.3
137.16006	14.0
138.09811	24.6
139.03625	20.7
139.88663	1.2
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142.18137	3.5
143.02869	9.6
147.27267	5.3
148.10052	17.4
149.02586	38.8
151.09973	6.2
152.28189	9.5
153.05093	50.2
155.04666	34.0
156.93463	4.9
158.54161	6.0
160.00751	4.6
161.12091	24.1
162.16232	15.6
163.14015	4.7
164.18488	9.7
165.10037	7.2
169.06511	2.4
171.1067	3.2
175.09085	6.4
177.14659	6.9
179.22614	31.1
180.09833	5.3
181.16248	32.5
182.31352	1.9
183.27603	16.5
184.009	6.9
185.30666	2.9
187.18408	10.5
188.37189	7.4
189.10199	10.0
191.09177	2.3
192.27011	7.1
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194.21729	12.5
195.21448	2.6
197.54471	15.7
198.26691	7.8
199.08368	3.2
201.15155	2.6
204.12152	19.6
205.07208	9.4
206.21503	15.7
207.02014	2.1
208.34656	7.6
209.22202	16.9
210.72208	16.2
211.62149	4.0
213.14227	11.4
214.16602	3.4
216.27121	14.0
217.08426	3.2
218.10831	8.2
219.19791	30.9
220.20566	14.6
221.26102	29.4
222.40991	20.3
223.18945	11.8
224.16351	16.9
225.17133	18.7
227.26675	19.6
231.30872	13.3
232.18222	82.0
233.19296	2.6
234.27466	6.6
235.02393	15.8
236.31183	15.9
237.09607	7.6
239.53537	7.0
242.19336	17.7
243.12024	8.6
244.28748	3.1
245.15228	14.8
248.22351	19.2
249.12439	8.5
251.01807	4.3
257.22916	3.9
258.34671	21.4
259.08173	8.9
260.26129	18.8
261.29578	13.3
263.04504	26.6
263.66782	6.6
265.32068	12.1
266.22812	1.7
267.49237	34.6
271.07718	20.2
273.15369	38.4
274.30807	19.4
275.12689	20.4
275.85434	6.2
277.21884	9.6
281.13452	13.7
284.31641	18.8
284.98236	3.1
286.2515	13.9
287.2009	12.8
288.07681	45.7
289.04214	10.5
290.07047	16.5
291.18069	15.4
292.15237	16.0
297.06699	7.6
298.14731	32.9
299.16248	99.8
300.12332	6.9
301.16006	38.5
302.14066	115.3
303.1347	74.6
304.29739	37.2
304.96976	25.0
306.27637	33.0
307.10184	5.0
309.23984	21.3
311.33228	9.9
313.41867	7.2
314.24863	15.7
315.37109	11.3
316.44415	40.5
317.21375	83.5
318.2175	48.1
318.91379	17.6
320.26318	67.4
320.98618	19.0
326.25473	48.9
327.20236	72.7
329.28421	20.4
330.15112	35.8
331.32544	30.3
333.23019	34.1
334.22726	40.5
334.85678	6.1
343.54721	67.4
344.25687	400.8
345.18933	214.4
346.44223	7.6
347.29379	13.3
353.83228	19.2
361.34439	60.5
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GPD
PEPMASS=362.328855
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=28.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -72.9816; sirius atomic difference: -6C, 1H, 1N, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GPD
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GPD
SCANS=396
ADDUCT=[M+H]+
EXACTMASS=361.32155513
FORMULA=N/A
SPLASH=splash10-03di-0329000000-ed5cdee66e8fee59ffa4
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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93.03371	31.0
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108.0846	19.0
109.10374	12.0
111.04753	27.0
118.06087	28.0
131.08734	24.0
135.08461	23.0
137.06087	360.0
138.14041	17.0
138.99103	12.0
147.11745	18.0
158.08897	22.0
159.12135	20.0
166.72992	25.0
170.08189	28.0
175.10912	19.0
180.60672	28.0
191.18268	23.0
193.121	28.0
195.1272	23.0
201.12691	17.0
202.10159	22.0
208.81876	38.0
210.17183	25.0
232.14908	18.0
233.15025	17.0
237.19412	22.0
247.06102	36.0
247.20222	26.0
257.18686	13.0
266.285	21.0
269.14828	26.0
271.13898	26.0
278.28809	23.0
279.26984	40.0
282.12204	16.0
284.1597	32.0
291.26926	15.0
291.29242	21.0
291.74551	14.0
293.25378	33.0
293.67896	16.0
295.24469	27.0
296.09344	12.0
301.53372	34.0
306.54602	24.0
308.29489	22.0
309.19058	25.0
313.23877	21.0
322.2045	23.0
323.20367	18.0
326.30029	72.0
327.20108	16.0
327.23581	21.0
327.27081	13.0
329.28131	24.0
331.19318	25.0
337.2117	56.0
339.69934	28.0
343.22073	31.0
344.17825	14.0
344.19955	19.0
344.24341	25.0
344.31473	136.0
345.24802	21.0
347.26019	22.0
347.29013	39.0
348.32269	20.0
350.12268	26.0
351.19263	21.0
360.2337	38.0
361.12723	16.0
361.1705	36.0
361.207	51.0
361.23657	104.0
361.29434	35.0
362.2182	25.0
362.24725	31.0
362.32669	505.0
363.26666	28.0
363.32916	138.0
364.2121	55.0
364.25027	39.0
364.33209	32.0
365.26392	14.0
365.31906	27.0
413.22079	27.0
431.18906	19.0
483.22348	28.0
511.25909	14.0
594.40741	13.0
605.19482	16.0
613.40906	23.0
1059.07373	30.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GPE
PEPMASS=363.213859
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -72.0966); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GPE
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GPE
SCANS=397
ADDUCT=[M+H]+
EXACTMASS=362.206558958998
FORMULA=N/A
SPLASH=splash10-014i-4938000000-cf871cb9403335be7e6d
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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71.08628	2243.2
78.90643	940.6
79.05492	7720.0
79.05801	708.4
81.03439	2629.2
81.07051	32291.2
83.05004	3241.0
83.0861	5615.7
85.01227	978.2
85.06547	1956.0
85.10212	1055.5
87.04499	1189.3
88.38198	1086.2
90.86385	1161.7
91.05472	7015.5
93.07036	10714.0
95.04985	4198.4
95.08609	22985.2
95.45097	1137.1
97.06565	4560.7
97.10188	2337.6
99.04489	2361.3
99.08116	3201.1
105.07027	8089.0
107.04966	2451.3
107.08592	10495.9
107.09234	1045.3
109.0653	6890.7
109.10147	15348.6
110.06035	1074.5
111.04527	1697.5
111.08105	3612.3
111.11803	1352.4
113.09688	1415.5
117.07034	2265.3
119.04946	7593.6
119.0858	5826.6
121.06509	2905.0
121.10163	9754.7
122.06071	1555.1
123.04237	4556.0
123.08067	6847.4
123.11769	4269.9
125.06008	1286.7
125.0966	3338.7
127.07367	4013.3
129.07082	2108.6
131.08575	3778.1
133.06549	1925.0
133.10109	5049.7
135.08084	2497.6
135.11693	6872.4
137.05908	3016.9
137.09653	3360.4
137.13287	1398.5
138.47937	1155.6
139.03708	1057.3
139.07527	2162.6
139.11179	1722.8
145.10164	3328.5
147.08099	1970.0
147.117	6235.0
149.05966	1275.7
149.09633	2347.6
149.13313	3657.1
149.19165	973.9
151.07538	2330.9
151.1127	3666.3
153.09169	1039.0
155.08813	1253.5
157.10188	2357.2
159.08058	1416.2
159.11739	2341.5
160.07634	1999.4
161.09663	1804.2
161.13344	2905.4
163.07513	1542.3
163.11197	1721.7
163.14864	2130.0
165.08983	2036.9
165.12874	2304.6
168.08133	1926.7
169.10217	1368.4
170.04512	3514.3
171.11769	2802.8
171.13846	1392.6
173.13326	2333.9
175.11203	2237.7
177.12901	1596.3
179.0695	1385.2
179.10622	1209.7
179.14388	1434.1
181.08453	2016.4
182.08142	1687.5
182.09732	7730.1
184.0753	1267.6
184.11249	1545.8
185.13266	1399.6
187.11496	1120.6
193.08444	2684.8
193.12277	1445.8
195.06697	1309.2
196.07652	3358.3
198.09251	1069.8
203.14355	1752.4
205.12125	1353.2
208.07628	1250.9
209.07866	1320.1
210.09114	12009.4
211.08757	2422.1
219.14024	1470.9
223.13206	1113.9
233.15396	1599.7
235.13354	2030.0
236.07158	3467.3
236.10805	4434.4
237.10983	1349.2
238.08601	2314.8
245.07809	1340.9
245.19135	1290.4
247.16817	2283.1
248.12839	1164.4
251.12131	1434.1
252.12114	3968.3
253.13403	3468.3
260.10861	2756.5
265.21875	1419.0
266.08072	1393.4
277.13785	2821.3
277.17664	1867.4
280.08661	2210.5
281.09485	2382.2
281.12711	11060.1
287.20444	1117.7
291.19473	2662.7
305.09323	2523.8
305.13092	1298.3
305.1745	2424.4
305.20923	2771.0
307.18918	2703.5
307.22354	1926.7
319.19296	1260.3
322.09671	1247.9
322.1322	2219.5
323.10538	1786.8
323.13907	9399.4
324.1554	1522.9
329.17194	1897.0
329.21268	1856.5
329.24887	1819.1
329.28439	3039.6
337.15515	1807.4
347.13959	23429.4
347.17987	1325.2
347.22009	3455.6
347.25766	2149.8
347.29544	2971.8
365.15015	73765.2
365.19644	23334.8
365.2301	52514.1
365.26929	6758.7
365.3071	2006.9
365.32489	1902.1
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GPF
PEPMASS=363.21662
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -72.0939; sirius atomic difference: -5C, -12H; buddy atomic difference: -5C, -12H); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GPF
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GPF
SCANS=398
ADDUCT=[M+H]+
EXACTMASS=362.209320158189
FORMULA=N/A
SPLASH=splash10-000i-2900000000-eb515ecc007eb35cdb5d
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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71.08623	36952.4
73.06542	3207.9
74.09687	3977.6
76.96673	1294.7
79.05481	41188.1
81.03408	5529.0
81.07047	186379.4
81.09115	1443.5
82.0738	3366.8
83.04969	18051.4
83.08608	86416.7
83.09116	3466.4
84.0817	1473.1
85.02895	26032.7
85.06532	63324.4
85.10162	6897.9
86.09667	2218.2
87.08089	1594.4
91.0547	35636.9
93.07036	115774.3
94.07378	1801.2
95.04961	19112.2
95.08598	269358.8
96.08951	1762.1
97.06524	32026.2
97.09682	1443.9
97.10157	83214.6
97.10798	2840.6
99.03822	2235.0
99.04441	33274.6
99.08076	29334.4
101.06017	2659.0
103.03891	1610.2
103.05444	2726.2
105.03408	1772.6
105.07027	48203.6
107.04954	4714.6
107.08585	156167.1
108.08169	1748.0
108.0892	3520.8
109.05727	1901.7
109.06509	88657.6
109.07274	3043.1
109.10149	149497.5
110.10477	2380.6
111.04449	2582.0
111.0807	59643.7
111.11712	29242.9
113.0599	2882.0
113.09641	15333.7
113.1327	3357.1
115.05451	2400.8
115.07542	1467.8
116.04966	1651.8
117.06989	9882.4
118.06567	1467.0
119.08569	65084.5
120.04453	2865.8
120.08105	3208.7
121.02899	2028.8
121.065	20443.0
121.10134	225284.7
122.10475	1992.7
123.08061	102940.9
123.08975	3541.2
123.11002	2133.4
123.11698	75622.6
125.06039	8080.4
125.09624	335202.5
125.13271	6617.0
127.07538	13018.1
127.11177	15964.5
129.06989	4482.0
129.09125	5971.5
130.06557	2637.4
130.0773	1968.8
131.04919	2072.8
131.08557	27983.9
133.06514	3386.2
133.10124	74536.7
135.08054	41543.2
135.10622	2383.1
135.11682	88710.2
137.05933	4444.9
137.09613	27916.2
137.13258	40460.5
139.07542	6253.8
139.11172	400397.4
139.14754	2141.2
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141.12717	4608.2
142.07773	2152.3
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143.10674	1674.3
144.04439	91996.6
144.09317	2499.6
145.06561	1403.3
145.10114	38013.5
145.1127	2016.7
146.06058	3119.0
147.08034	15206.5
147.11671	32006.9
149.05942	2547.4
149.08508	2604.6
149.09608	33787.2
149.12228	1428.8
149.13243	51030.1
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151.14795	17700.0
153.09102	6963.6
153.12737	11135.0
155.08595	2406.8
155.10664	11221.0
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157.10112	14596.7
157.12181	2410.7
158.10934	3165.0
159.08038	5351.2
159.11685	48587.2
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161.09612	31422.8
161.10983	2120.6
161.13251	25251.9
163.11188	17311.9
163.14803	44701.8
164.0697	1690.1
165.09123	13311.3
165.12727	12755.7
165.16405	17589.7
166.06476	1532.8
167.07309	1982.9
167.10661	127886.9
167.14316	12185.8
168.08055	5461.3
169.08644	2284.4
169.10107	3486.7
171.07948	1667.1
171.10298	2252.2
171.11658	13473.5
173.09596	5915.7
173.1326	44702.9
174.09052	1553.1
175.11159	10331.8
175.1481	13965.5
177.09018	1873.1
177.12694	13688.1
177.16368	21127.5
179.07011	1628.9
179.10655	8076.2
179.14333	5375.8
179.17915	2507.5
181.10078	1855.2
181.12172	1988.1
181.15891	1615.4
182.08163	3214.7
182.09622	3515.5
183.10326	1745.5
183.11732	5684.4
183.17455	5631.4
185.11723	543496.8
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187.11148	16263.0
187.14783	16295.6
189.08972	1650.4
189.1275	10602.3
189.16379	9657.8
190.03271	3173.3
191.10626	2163.0
191.14272	11422.8
191.17918	33147.1
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193.15862	2758.9
195.13753	7017.7
196.07564	2109.8
197.13226	4501.2
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199.11143	3435.6
199.14807	7813.1
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203.14296	7603.0
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205.12216	4244.2
205.15829	6686.0
205.19427	4233.3
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209.1333	2618.4
209.15388	2838.6
209.18942	6450.8
210.09149	6238.0
211.14803	3701.2
213.12759	2188.6
213.16331	4624.6
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215.14299	9026.2
215.1794	5044.2
217.14153	3022.3
217.15932	5908.6
217.19521	4254.5
219.13791	6634.3
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219.21053	9230.2
221.15274	3369.2
225.16394	6182.1
227.14308	2905.5
227.17953	5044.9
229.15904	3664.1
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231.17447	2466.6
231.21016	2309.7
233.08061	16343.4
233.15341	5855.9
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235.20514	3873.4
236.1087	2175.4
237.18468	3328.7
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243.1734	7178.0
244.58829	1504.6
245.18959	13314.8
246.09129	2801.9
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247.24211	50004.0
255.17418	8015.8
255.21294	1511.4
257.19302	1865.4
257.22678	1612.7
259.2045	2061.6
260.13992	1544.6
261.1839	9254.0
263.20068	15189.1
265.09866	2706.9
265.25201	10563.4
267.1134	1822.2
271.16943	2985.8
271.24149	11067.3
273.18417	9797.2
275.09	3246.4
279.1954	6612.4
289.25235	7193.4
291.11252	2278.6
291.19592	2792.6
301.17654	1788.9
301.25	3358.0
303.23257	1972.3
303.26602	2480.3
305.09262	1654.4
305.28189	2755.5
311.20026	2993.9
311.2373	2782.9
311.27182	7110.2
319.17712	2142.6
319.26294	5005.6
323.13989	2267.9
329.21008	6084.3
329.2467	20900.5
329.28412	22115.8
347.13928	8176.6
347.18152	3109.1
347.22049	11119.8
347.25717	16267.4
347.29419	52054.9
365.06378	6967.3
365.10446	3628.2
365.14862	28538.5
365.19174	14298.8
365.22977	21583.9
365.26343	41822.8
365.30566	38380.5
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GPG
PEPMASS=363.247235
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=28.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -72.0633; sirius atomic difference: -9C, -8H, 2N, 1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GPG
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GPG
SCANS=399
ADDUCT=[M+H]+
EXACTMASS=362.23993506
FORMULA=N/A
SPLASH=splash10-03di-0229000000-881967345f930322e684
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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148.37233	20.0
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168.03563	20.0
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175.03455	132.0
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183.11938	220.0
184.53456	20.0
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189.26929	228.0
190.00029	260.0
193.11516	184.0
193.59897	120.0
195.11786	188.0
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198.13429	168.0
201.54907	116.0
203.10446	188.0
205.1183	96.0
207.15353	152.0
209.09818	140.0
209.14993	200.0
213.15982	160.0
215.17322	100.0
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218.16701	20.0
220.21271	104.0
223.0363	252.0
223.08382	208.0
225.0808	168.0
227.08667	136.0
229.1496	196.0
230.13478	84.0
231.08583	232.0
232.74197	20.0
235.03453	100.0
235.16023	160.0
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237.15154	176.0
238.03107	20.0
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247.00327	56.0
249.18594	208.0
249.22987	120.0
253.21613	20.0
257.18298	160.0
258.36725	20.0
267.2334	144.0
271.90121	20.0
272.7247	164.0
277.23145	208.0
279.08499	272.0
282.0889	20.0
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END IONS

BEGIN IONS
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DATACOLLECTOR=helenamrusso
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BEGIN IONS
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CHARGE=1
MSLEVEL=2
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DATACOLLECTOR=helenamrusso
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INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
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USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GPI
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287.19809	1835.5
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347.14252	8922.0
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347.25696	16432.5
347.29382	54466.1
365.05722	3292.8
365.09882	5195.7
365.14844	29608.1
365.19003	11189.3
365.22974	38157.0
365.26285	35657.4
365.30508	34242.1
END IONS

BEGIN IONS
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DATACOLLECTOR=helenamrusso
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BEGIN IONS
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END IONS

BEGIN IONS
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PI=Pieter Dorrestein
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BEGIN IONS
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PI=Pieter Dorrestein
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MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
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1995.97839	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GPN
PEPMASS=363.289998
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=28.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -72.0205; sirius atomic difference: -3C, -4H, -2O; buddy atomic difference: -3C, -4H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GPN
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GPN
SCANS=406
ADDUCT=[M+H]+
EXACTMASS=362.28269812
FORMULA=N/A
SPLASH=splash10-014j-0957000000-200d6acca82429e0a91f
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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1024.06238	24.0
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1914.66516	24.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GPO
PEPMASS=363.290256
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=28.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -72.0202; sirius atomic difference: -3C, -4H, -2O; buddy atomic difference: -3C, -4H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GPO
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GPO
SCANS=407
ADDUCT=[M+H]+
EXACTMASS=362.28295582
FORMULA=N/A
SPLASH=splash10-02vj-0869000000-b6a5de5b0a6e61d5f7dc
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GPP
PEPMASS=363.290742
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=28.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -72.0198; sirius atomic difference: -4C, -4H, 2N, -3O; buddy atomic difference: -3C, -4H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GPP
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GPP
SCANS=408
ADDUCT=[M+H]+
EXACTMASS=362.28344207
FORMULA=N/A
SPLASH=splash10-066r-0946000000-fc1da4772edfc1f751ad
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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BEGIN IONS
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BEGIN IONS
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CHARGE=1
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FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=28.0
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INCHI=N/A
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MS2_EXPLAINED_INTENSITY=N/A
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BEGIN IONS
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BEGIN IONS
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FRAGMENTATION_METHOD=CID
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SMILES=N/A
INCHI=N/A
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GQ1
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=28.0
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FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
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SUBMITUSER=N/A
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SPECTRUMID=GNPS2LIB00000009GQ1
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GQ1
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EXACTMASS=362.30290369
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INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GQ2
PEPMASS=363.310402
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=28.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -72.0001; sirius atomic difference: -6C; buddy atomic difference: -6C); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GQ2
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GQ2
SCANS=421
ADDUCT=[M+H]+
EXACTMASS=362.30310199
FORMULA=N/A
SPLASH=splash10-03fr-1679000000-a4f6d8e7a8d79fa67c57
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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1909.4519	20.0
1919.64661	20.0
1994.16541	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GQ3
PEPMASS=364.23
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -71.0805; sirius atomic difference: -13C, -13H, 7N); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GQ3
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GQ3
SCANS=422
ADDUCT=[M+H]+
EXACTMASS=363.2227
FORMULA=N/A
SPLASH=splash10-0fr2-1938000000-7987581033223dbc07d2
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap Velos
IONIZATION=ESI
CHROMATOGRAPHY=LC
71.33236	14.5
83.39527	6.7
84.07349	6.3
85.16214	6.0
87.15519	4.1
96.04213	3.3
97.09534	13.3
99.15416	25.1
101.11606	7.7
108.042	3.2
109.27645	15.7
110.18219	3.3
113.08747	30.3
115.14282	49.7
117.00883	10.3
122.32283	9.5
123.0988	45.5
137.01187	26.3
141.22748	37.1
143.0697	9.1
147.31438	5.2
149.33246	8.3
151.29443	17.7
153.17938	5.8
157.23172	14.2
163.11902	3.7
167.02994	23.3
169.08856	33.7
175.48782	15.4
176.19556	5.8
177.0965	18.1
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182.22443	6.8
187.20918	7.2
195.20609	11.0
203.18881	10.7
206.2576	4.0
215.12408	8.3
224.04105	6.4
232.26474	8.0
236.17584	7.9
240.33585	8.6
248.16272	3.6
251.27179	33.2
258.28195	6.8
268.23615	12.2
274.18402	9.0
275.33005	7.1
277.04626	4.8
285.20624	6.9
290.22128	7.2
301.00333	33.8
301.80765	7.9
303.2247	6.3
304.31168	39.9
306.40219	6.8
307.05289	7.0
308.15338	11.8
309.10645	23.8
321.23798	20.1
322.51788	6.9
323.19131	10.4
329.27859	38.0
333.94989	5.0
337.10477	5.9
339.18979	5.0
346.32623	40.1
347.28928	103.6
364.08865	28.8
365.12619	14.4
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GQ4
PEPMASS=364.23
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -71.0805); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GQ4
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GQ4
SCANS=423
ADDUCT=[M+H]+
EXACTMASS=363.2227
FORMULA=N/A
SPLASH=splash10-0fr2-0779000000-61a3a231f904e076bae6
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap Velos
IONIZATION=ESI
CHROMATOGRAPHY=LC
83.53703	7.3
85.1438	18.5
95.52983	5.0
97.15453	13.9
99.26129	25.1
101.09421	28.3
103.09908	9.1
109.22568	7.3
111.14037	45.7
113.24719	19.5
114.90631	57.6
115.68916	5.0
121.18681	4.7
123.17625	24.3
126.95444	14.5
131.06036	10.6
132.35361	4.4
138.20198	14.1
139.09958	22.3
141.06168	22.6
143.13586	10.7
151.22354	6.7
153.21329	8.6
155.06129	20.6
157.33069	22.2
159.18854	15.3
160.29562	10.2
164.86646	16.3
166.76279	4.5
169.27542	71.8
170.918	19.1
174.14816	10.8
175.2132	8.8
185.24258	11.1
196.12973	7.0
199.26694	5.0
201.20758	19.3
202.45819	11.6
205.38531	8.0
206.19168	7.1
210.22391	21.6
211.95123	7.4
213.27762	24.9
214.23407	7.3
215.21933	9.0
217.14975	6.7
219.00775	11.1
220.16782	31.4
223.11243	25.1
224.05276	7.3
229.11685	6.6
231.23349	11.0
232.21292	5.7
233.19608	4.2
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238.08121	10.2
243.29846	14.4
247.29599	5.0
248.11111	7.7
249.37735	7.8
251.0463	40.5
252.11563	10.0
253.93854	4.1
265.62479	5.8
270.70163	6.6
272.69214	13.0
276.24979	18.0
277.39197	9.8
279.86496	8.7
283.11664	14.0
287.33438	11.9
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290.21155	8.0
292.22668	8.4
293.33362	15.8
295.12857	8.1
297.36816	9.3
299.97556	17.4
301.04587	95.0
304.44235	27.1
305.94901	8.2
307.21808	36.7
309.36679	4.2
310.23892	8.1
313.38977	22.8
318.39038	51.9
319.23648	57.2
320.19333	26.7
320.95026	7.8
328.2847	12.1
329.28207	57.5
333.44705	10.2
346.17368	99.4
347.29858	107.8
348.03815	10.7
363.30261	6.8
364.73676	8.2
520.36908	15.6
623.93518	7.1
627.8139	4.4
674.30511	4.4
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GQ5
PEPMASS=364.23
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -71.0805); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GQ5
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GQ5
SCANS=424
ADDUCT=[M+H]+
EXACTMASS=363.2227
FORMULA=N/A
SPLASH=splash10-01ot-1439000000-4154f2ae3b2073ecf31b
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap Velos
IONIZATION=ESI
CHROMATOGRAPHY=LC
68.99802	4.2
79.21059	31.4
83.10146	42.9
85.24244	22.0
88.20601	63.4
91.1013	15.7
93.13969	9.8
95.12949	50.8
97.13579	43.0
98.14844	18.5
99.1778	73.3
101.05974	21.7
105.1105	3.6
107.16275	3.9
109.09224	25.1
111.15077	81.2
112.17196	8.5
113.06064	189.9
113.99983	12.8
115.1382	75.3
116.2309	5.5
117.06519	5.1
120.19946	4.4
121.13809	16.7
122.203	13.4
123.19302	128.4
124.15997	6.1
125.21857	37.9
126.18607	5.5
127.2003	34.4
133.10852	5.4
135.26404	4.8
137.20215	49.8
138.21371	12.9
139.29774	17.6
140.15182	72.4
141.11809	19.7
143.1609	2.9
144.28571	5.4
145.14032	3.7
147.17783	14.0
149.17931	17.0
151.12555	46.0
153.00888	54.2
155.18524	9.6
155.99542	14.3
157.10052	17.3
158.14554	7.8
160.17931	9.8
163.32498	5.9
164.26804	13.7
165.20253	14.4
166.24838	2.9
167.14169	38.0
169.13319	17.7
170.0498	11.6
171.04082	47.7
173.129	27.2
177.14911	11.7
179.18132	5.2
180.21291	3.0
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183.10324	16.3
184.13223	2.8
185.23291	48.4
186.14636	6.2
187.2724	8.6
189.25067	8.0
192.00027	6.1
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194.24658	6.8
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201.20822	5.5
203.00378	17.8
204.297	5.4
205.2341	12.5
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209.28494	14.6
212.07474	14.8
213.02625	9.6
215.51068	16.3
216.24139	15.8
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218.06906	5.8
220.19189	19.1
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222.30093	4.6
223.21185	6.4
225.31204	5.6
226.25204	11.1
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228.88071	25.7
230.32153	19.3
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236.2829	3.8
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258.33591	12.4
259.15091	7.1
260.43314	8.3
261.31918	8.1
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264.33618	16.1
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266.39215	12.2
267.1105	7.4
270.16742	20.9
274.31058	24.2
276.23505	20.2
277.51596	35.4
278.24606	8.9
280.2608	46.3
281.20016	18.7
283.25974	74.8
284.45486	5.4
286.3013	17.1
286.98816	15.3
290.2536	200.3
291.32227	7.4
292.31503	59.9
293.32336	19.9
294.22421	28.0
295.3027	61.5
297.24869	2.8
300.30795	19.9
301.25803	136.8
302.31314	6.2
303.10138	19.4
304.28061	103.3
305.22455	23.5
306.28262	65.0
307.50381	26.6
308.30368	103.5
313.07327	4.7
317.21017	23.9
318.35959	39.7
319.3577	112.5
320.37262	20.6
321.16083	19.6
322.27682	18.7
323.45917	3.7
327.5596	14.0
328.24969	22.7
329.28775	62.3
332.45822	51.7
333.31732	20.8
334.33212	8.5
335.17065	23.6
336.32434	16.8
337.28244	2.4
346.25696	836.2
347.29349	285.1
348.41406	21.3
349.18289	4.2
355.79922	36.5
363.28159	271.6
364.27866	642.9
365.30219	59.4
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GQ6
PEPMASS=364.232343
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -71.0782; sirius atomic difference: -8C, -13H, 5N, -2O; buddy atomic difference: -9C, -9H, 1N, 2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GQ6
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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CHARGE=1
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COLLISION_ENERGY=30.0
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SEQ=*..*
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ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GQ8
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GQ8
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ADDUCT=[M+H]+
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FORMULA=N/A
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MS2_EXPLAINED_INTENSITY=N/A
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BEGIN IONS
TITLE=GNPS2LIB00000009GQA
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DATACOLLECTOR=helenamrusso
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INSTRUMENT_VENDOR=Thermo
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IONIZATION=ESI
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362.00854	3.3
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364.4082	138.6
365.32251	98.5
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GQB
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FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -71.0149; sirius atomic difference: -5C, -5H, 3N, -3O; buddy atomic difference: -5C, -5H, 3N, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
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INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
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LIBRARYQUALITY=4
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USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GQB
SCANS=430
ADDUCT=[M+H]+
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365.03421	3280.8
365.10416	13746.7
365.29889	654323.0
366.30548	3500.9
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GQC
PEPMASS=364.305866
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GQC
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GQC
SCANS=431
ADDUCT=[M+H]+
EXACTMASS=363.298565566522
FORMULA=N/A
SPLASH=splash10-0f7a-8903000000-764e431a95aa288fbf72
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GQD
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=40.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
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IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
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USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GQD
SCANS=432
ADDUCT=[M+H]+
EXACTMASS=363.296471972656
FORMULA=N/A
SPLASH=splash10-0229-9314000000-e68b55285729264b6c8b
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive HF
IONIZATION=ESI
CHROMATOGRAPHY=LC
55.01761	3176.4
55.01804	6680.8
55.01848	9205.1
55.01892	8947.8
55.01936	6161.9
55.0198	2837.9
55.05344	1926.0
55.05388	9916.3
55.05432	19814.0
55.05476	29058.4
55.0552	25757.7
55.05564	15663.7
55.05608	6434.7
55.05651	1781.9
57.04118	2587.9
57.04164	4413.2
57.0421	5140.2
57.04256	4342.8
57.04303	2573.2
57.06941	3111.9
57.06987	7017.2
57.07033	10028.0
57.0708	9770.4
57.07126	6492.4
57.07172	2717.9
58.86102	2974.8
58.8615	4507.6
58.86198	5066.0
58.86247	4351.8
58.86295	2772.3
67.05256	1416.6
67.05315	2854.8
67.05374	10010.0
67.05433	17995.5
67.05492	24368.2
67.05551	19751.8
67.0561	11556.1
67.05669	3802.2
67.05728	1748.5
68.05662	2183.3
68.05722	5549.9
68.05782	9058.2
68.05843	10204.4
68.05904	8132.4
68.05964	4461.0
68.06024	1505.6
69.06793	88.9
69.06855	3556.4
69.06917	14773.6
69.06978	28258.5
69.0704	40560.9
69.07101	35301.1
69.07163	21253.9
69.07225	8394.9
69.07286	1764.9
70.06298	20.8
70.06361	3239.9
70.06424	14236.7
70.06487	30099.5
70.0655	46946.3
70.06613	46949.4
70.06676	30498.8
70.06739	14653.9
70.06802	4180.2
70.06865	1260.4
70.07182	2226.8
70.07246	2927.2
70.07309	9037.4
70.07372	13905.4
70.07435	13966.9
70.07497	6433.0
70.07561	2998.0
70.07623	843.4
71.06746	2477.8
71.06811	4738.3
71.06875	6384.2
71.06939	6147.9
71.07004	4053.8
72.07845	1379.7
72.07911	10940.1
72.07977	45971.1
72.08043	96066.5
72.08109	149084.9
72.08174	148251.3
72.0824	96052.4
72.08305	47170.1
72.08371	14649.9
72.08437	4783.2
72.08503	2071.6
73.06374	1669.0
73.06441	4302.2
73.06508	6790.2
73.06575	7360.9
73.06642	5535.3
73.06709	2611.9
73.08224	1010.8
73.08291	9956.3
73.08358	23072.2
73.08425	37280.0
73.08492	37987.2
73.08559	24742.1
73.08626	12292.3
73.08693	4143.5
73.0876	2121.4
79.05197	1587.9
79.05273	2928.4
79.05348	10563.6
79.05424	18798.8
79.05499	24223.5
79.05575	18002.0
79.0565	9976.2
79.05726	2726.1
79.05801	1474.1
80.05624	2022.6
80.05701	5371.7
80.05778	8703.9
80.05855	9996.8
80.05931	8489.9
80.06008	5298.7
80.06085	2335.0
81.06792	2079.3
81.0687	10756.7
81.06948	21308.6
81.07027	31003.2
81.07105	26754.0
81.07183	16032.2
81.07262	6162.7
81.0734	1416.4
83.08402	2763.8
83.08483	7337.4
83.08565	11803.5
83.08646	12825.3
83.08727	9688.4
83.08809	4907.7
83.0889	1543.3
91.05209	2184.4
91.05302	9609.8
91.05395	17833.5
91.05489	24615.0
91.05582	20899.6
91.05675	12975.1
91.05769	5804.7
91.05862	1175.6
92.05582	1597.8
92.05678	5100.7
92.05772	8377.9
92.05867	8969.7
92.05962	6404.4
92.06057	2746.9
93.06758	2494.4
93.06854	9810.6
93.0695	17910.4
93.07047	24167.2
93.07143	19078.7
93.0724	11063.0
93.07336	3520.2
93.07433	1755.1
94.0716	2801.6
94.07259	5212.2
94.07356	6138.3
94.07454	4747.3
94.07552	2136.4
95.04716	2749.3
95.04816	5743.1
95.04916	7927.3
95.05016	7653.9
95.05115	5043.2
95.05215	1984.6
95.083	1716.7
95.084	4680.4
95.08499	11572.2
95.08599	16239.3
95.08698	13717.9
95.08798	7975.3
95.08897	3269.4
95.08997	1312.8
96.06427	2301.7
96.06528	4437.1
96.06629	5672.0
96.06731	5379.6
96.06831	3899.8
96.08753	3198.2
96.08854	5425.8
96.08955	6599.3
96.09057	5817.1
96.09158	3528.7
105.06668	1115.3
105.06783	6433.6
105.06899	12758.5
105.07015	18893.4
105.0713	17065.5
105.07246	10592.6
105.07362	3424.7
105.07478	1015.9
106.07072	3075.4
106.0719	6385.9
106.07307	8828.8
106.07424	8759.7
106.07542	6302.1
106.07659	3159.2
107.08328	4329.6
107.08447	8397.6
107.08566	11087.9
107.08685	10518.1
107.08804	7185.2
107.08923	3384.0
109.09975	3883.3
109.10097	5981.9
109.10219	6815.4
109.10342	5852.4
109.10464	3720.7
117.06639	2333.4
117.06776	5929.7
117.06911	9927.6
117.07047	11863.4
117.07184	10369.8
117.0732	6515.8
117.07455	2822.2
118.07119	4079.5
118.07257	6803.0
118.07394	7421.2
118.07533	5419.2
118.07671	2395.9
119.08201	872.0
119.0834	6522.0
119.08479	12166.9
119.08619	16227.0
119.08759	12371.1
119.08898	5183.2
119.09038	1979.4
120.08607	1468.3
120.08748	4578.8
120.0889	7901.0
120.09031	8958.9
120.09172	7092.9
120.09313	3861.7
121.09716	2851.0
121.09859	7081.7
121.10002	11495.2
121.10146	12987.6
121.10288	10428.5
121.10432	5794.7
121.10574	2078.5
123.07735	3129.8
123.07881	7061.1
123.08028	10015.7
123.08174	9720.4
123.08321	6425.9
123.08468	2586.7
131.08115	2271.4
131.08276	5220.1
131.08437	7602.9
131.08598	7658.2
131.0876	5311.4
131.0892	2222.2
135.07509	1339.2
135.07678	4336.2
135.07846	8526.1
135.08015	11273.8
135.08183	10501.9
135.08353	6824.8
135.08521	2853.7
136.08206	4147.4
136.08377	6759.9
136.08548	6925.2
136.08719	4540.3
136.08888	1601.3
145.09854	3181.5
145.10042	5819.4
145.10229	6854.2
145.10417	5559.4
145.10605	2986.8
146.10225	3652.5
146.10414	6450.8
146.10603	7383.3
146.10793	5800.9
146.10983	2954.3
149.09259	4053.8
149.09454	6993.8
149.0965	8256.5
149.09845	6988.4
149.1004	4144.7
151.07091	4329.0
151.07291	9141.7
151.07489	12982.0
151.07689	12892.2
151.07889	8894.7
151.08087	3969.7
152.07486	2126.3
152.07687	4643.6
152.07889	6517.8
152.0809	6334.3
152.08292	4178.3
163.06923	2756.7
163.07147	6168.6
163.0737	9003.9
163.07594	9195.3
163.07817	6547.7
163.08041	2967.2
164.07349	3201.7
164.07574	4909.8
164.078	6301.9
164.08026	6095.1
164.08252	4196.1
174.09543	2186.6
174.0979	4772.5
174.10036	6172.5
174.10283	5263.7
174.1053	2799.4
221.1479	4142.8
221.15143	6547.8
221.15497	6987.4
221.15849	5087.0
221.16203	2327.3
230.19231	3990.5
230.19604	7578.9
230.1998	9237.9
230.20355	7812.8
230.20731	4525.2
230.21106	1588.7
246.88287	3237.3
246.88704	4825.9
246.8912	5450.3
246.89537	4716.2
246.89954	2966.4
248.19611	1828.5
248.20032	4867.1
248.20451	7581.5
248.20871	7863.9
248.21291	5365.9
248.2171	1992.7
258.1832	4428.6
258.18765	11611.3
258.19211	19299.5
258.19656	19433.6
258.20102	12265.0
258.20547	5641.6
258.20993	1710.7
276.19424	4061.3
276.19919	6944.9
276.2041	8293.1
276.20905	7122.5
276.21396	4220.6
292.21326	2366.7
292.21863	4328.5
292.224	5475.5
292.22937	4959.9
292.23474	3054.7
293.21356	2366.2
293.21896	9019.1
293.22433	16389.1
293.22974	22293.2
293.23514	18263.0
293.24051	10742.9
293.24591	3669.7
293.25131	1447.0
298.28741	1707.7
298.29294	4453.5
298.29849	6919.8
298.30402	7315.8
298.30954	5406.2
298.31509	2696.4
329.25266	3224.7
329.25906	5877.0
329.26547	7598.1
329.27188	7299.5
329.27832	5266.9
329.28473	2824.7
333.56744	2810.3
333.57397	4890.7
333.58054	5652.2
333.58707	4681.9
333.5936	2744.3
346.26398	2501.6
346.2709	4502.8
346.2778	5868.4
346.28473	6214.1
346.29166	5538.3
346.29858	4040.2
347.24857	2363.5
347.25552	9229.6
347.26248	31060.8
347.26941	56854.4
347.27637	79450.2
347.28333	67771.8
347.29025	40644.9
347.29721	15702.6
347.30417	3300.4
364.15042	2155.6
364.1579	5487.0
364.16534	7578.7
364.17282	6443.4
364.18027	3343.7
364.18774	1373.0
364.19519	3223.4
364.20267	6626.2
364.21011	8984.5
364.21759	11914.8
364.22507	6011.7
364.23251	2732.9
364.2749	9479.4
364.28235	43187.4
364.28983	91797.6
364.2973	143550.1
364.30475	145149.4
364.31223	96851.6
364.3197	50980.4
364.32718	19968.2
364.33463	9065.4
364.3421	2636.9
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GQE
PEPMASS=364.306024
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -71.0045; sirius atomic difference: -7C, -1H, 1N; buddy atomic difference: -7C, -1H, 1N); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GQE
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GQE
SCANS=433
ADDUCT=[M+H]+
EXACTMASS=363.298724004909
FORMULA=N/A
SPLASH=splash10-03di-3209000000-2f816f8067cac71d52b8
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
55.05276	2546.6
55.05507	27852.7
56.05028	28828.0
57.03432	12157.9
57.07058	15158.1
58.06594	48524.3
59.03739	3274.1
60.04508	1998.6
67.05494	35913.6
69.03419	16823.6
69.07052	48267.0
70.06583	50468.8
71.01143	3288.5
71.04987	11111.3
71.08617	8402.9
72.04497	3447.2
72.08142	8384.5
73.0292	3423.5
74.06066	1038546.9
75.06406	26477.8
79.0548	18227.4
81.03395	7510.8
81.07042	56677.3
83.04963	9110.0
83.0861	44551.2
84.04457	1831.9
84.08126	37143.2
84.08942	1942.5
85.02871	3286.5
85.06543	10188.8
85.08447	2385.2
85.10165	2519.6
86.06057	108986.7
86.0967	9084.6
87.04464	9185.5
87.06385	2360.6
88.07618	28241.6
91.05475	10798.5
92.01583	1861.6
93.07047	29321.2
94.06544	9271.6
95.04958	14160.2
95.08598	65340.0
96.08133	4036.3
96.08864	2020.8
97.06525	12930.4
97.1017	20380.8
98.06055	6869.0
99.04436	3271.5
99.08097	3034.4
100.07617	38428.4
101.06032	3394.6
102.09171	17070.5
104.07098	234050.3
105.07001	10876.4
105.07601	2021.6
106.22869	1607.3
107.0494	40952.1
107.08582	23635.3
108.0522	1730.7
108.08103	12610.6
109.06517	11622.2
109.10143	40834.2
110.06042	3691.7
110.10508	1752.1
111.08042	5815.4
111.11693	9370.1
112.07599	3796.2
113.06004	2947.6
116.07074	27910.6
117.06996	3774.8
118.08611	3185.4
119.08569	13194.7
120.08148	3999.6
121.02874	2896.8
121.06501	11036.1
121.10142	30523.5
123.08061	10658.0
123.1171	21951.3
124.0756	3675.4
125.05968	2470.9
125.09653	3639.1
125.25374	1681.6
126.09139	35312.4
127.07541	2324.4
129.06992	3016.0
130.0864	7343.3
131.02469	1682.2
131.08585	10571.8
132.04425	3484.1
133.06493	4043.0
133.10117	16829.0
134.08136	18494.8
134.09637	2715.5
135.08078	7897.9
135.11705	21594.1
137.04561	2189.0
137.05954	1718.5
137.09587	3891.9
137.13324	1948.9
138.0912	4052.2
139.11183	2046.6
140.10847	1747.8
143.08551	1780.7
145.10155	9613.0
146.08121	7917.7
147.0798	2227.2
147.11673	10969.1
148.07556	1735.8
149.09622	4461.9
149.13269	11007.3
150.09138	15310.5
150.12732	3141.1
151.03934	2929.8
151.14694	1823.5
152.05597	2121.3
153.05493	2238.1
153.09036	3262.1
157.10062	3886.7
159.08029	3001.3
159.11674	11077.4
161.09633	4501.5
161.13297	2897.1
162.09068	2662.5
163.0752	2154.5
163.11148	3341.2
163.14815	2095.4
165.05473	9553.3
166.08609	3875.2
167.06934	1875.4
168.10225	14054.6
169.10071	2928.7
171.08029	1819.7
171.11618	1920.3
173.05956	2571.2
173.09653	3557.8
173.11803	2092.5
173.13205	6260.8
175.11168	3539.9
177.05516	3667.5
178.08636	31075.3
180.10211	48873.2
180.13766	3121.6
181.10201	2553.5
186.09158	2179.9
189.12639	2222.1
190.12181	3786.3
191.10643	2697.8
194.11742	4163.8
194.22424	1969.9
196.09711	2023.1
199.11276	2396.7
201.09244	2333.2
201.1627	1965.8
203.08243	2489.8
213.12685	2388.2
215.14297	2147.5
217.19716	2080.9
220.09698	117050.8
221.08176	2005.5
221.09935	16258.5
222.11165	10070.0
222.14926	1904.9
224.23727	8760.7
232.11835	2638.0
234.03725	1909.2
234.22101	2724.0
238.10741	45018.3
239.10786	3258.7
240.12334	38248.2
240.15929	12682.1
241.1946	4177.9
245.15479	1784.0
249.22118	3006.6
254.24797	3059.7
257.15427	3009.7
259.16837	2201.9
261.21979	3201.1
262.25278	8721.8
263.15286	1829.0
264.12143	3157.8
264.26999	2140.4
266.24875	2818.2
268.26407	2425.6
269.0799	11748.1
269.10706	2143.0
271.09589	9102.0
271.17038	1864.1
275.17538	3057.1
279.23212	12959.9
280.26407	2066.5
281.22562	9367.9
281.60812	2285.2
282.27979	2459.4
283.12915	2295.5
283.17148	2285.7
284.13629	2119.7
292.26373	48710.0
293.26712	7207.8
299.23666	3645.1
301.18036	8729.9
303.16519	2909.4
303.19708	2666.1
305.18582	8614.3
310.27414	65813.3
311.27771	13761.3
319.19125	2012.6
327.23312	10148.4
328.28464	470252.0
329.17422	6949.3
329.28809	97633.1
329.32751	3627.3
345.17526	8416.3
345.2847	3852.9
346.29529	799292.2
347.18652	10670.0
347.2988	173017.5
363.17688	49129.3
363.21933	7728.0
363.29782	10246.6
364.30569	2213792.2
365.15591	7121.5
365.19388	185415.8
365.23929	23888.0
365.3092	448366.9
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GQF
PEPMASS=364.3054
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -71.0051; sirius atomic difference: -7C, -1H, 1N; buddy atomic difference: -7C, -1H, 1N); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GQF
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GQF
SCANS=434
ADDUCT=[M+H]+
EXACTMASS=363.298100231774
FORMULA=N/A
SPLASH=splash10-044i-3439000000-1fcb9121cdbb5e9bd148
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
55.05501	18862.7
56.05017	3928.6
57.0342	1736.8
57.07059	4543.4
57.32806	664.2
58.06589	7731.4
60.04515	1172.7
67.05492	9331.9
69.0341	4520.4
69.07055	12990.7
70.06577	8307.9
71.04967	1808.7
71.08608	1157.4
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73.0288	1233.2
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75.06399	4523.3
79.05476	3888.0
81.03392	2912.7
81.07044	18643.5
83.04967	2679.4
83.08604	26715.9
84.04491	983.1
84.08133	14349.3
84.08917	931.4
85.02873	729.8
85.0652	4583.1
85.10175	916.1
86.06051	16232.9
86.09693	15845.8
87.04471	2946.5
88.03967	737.2
88.07611	3886.9
90.05515	849.4
93.07029	11375.3
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94.07347	721.6
95.04931	3271.8
95.08601	22805.2
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96.08954	1021.9
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101.06016	1147.1
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104.06399	1144.7
104.07097	28471.5
105.06981	6596.0
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199.14812	4742.5
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289.1449	1467.7
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293.21207	2867.8
299.13123	1540.4
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317.10074	3847.7
317.13861	10299.0
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319.14966	1018.0
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328.28452	70648.1
329.17435	1600.3
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333.17899	1201.0
345.17606	5240.8
345.24194	1335.0
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346.29514	113537.3
347.14444	969.3
347.18365	8658.1
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347.29822	21545.9
363.14496	2082.5
363.17746	44768.6
363.21689	7445.4
363.29694	7051.7
363.33817	5141.7
364.17151	8443.3
364.21118	11850.1
364.25549	10215.8
364.3056	322003.8
365.1521	5639.5
365.19333	138095.9
365.24072	40700.6
365.31	58765.4
365.35641	1493.8
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GQG
PEPMASS=364.305409
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -71.0051; sirius atomic difference: -7C, -1H, 1N; buddy atomic difference: -7C, -1H, 1N); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GQG
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GQG
SCANS=435
ADDUCT=[M+H]+
EXACTMASS=363.2981087173061
FORMULA=N/A
SPLASH=splash10-03di-0319000000-ed2348340b1e42ac1502
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
100.07574	11436.1
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107.08553	2558.7
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118.08637	10139.4
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123.0806	1284.2
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166.59993	1192.5
169.15866	2746.2
175.14836	3655.2
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188.07007	1577.4
189.16418	2600.0
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202.08607	1656.5
203.17915	2817.6
207.5663	1299.6
222.12392	2638.1
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244.56345	1232.9
245.2261	6792.7
263.23734	11646.8
264.24081	1835.3
267.15704	1776.3
281.24738	1983.7
292.26367	11879.1
293.26645	1703.4
299.25763	2197.1
310.17993	5894.6
310.27417	26299.2
311.18286	1225.6
311.27786	4326.2
328.19098	16944.6
328.28488	46512.1
329.19434	2424.8
329.28854	5651.1
346.08731	7991.8
346.20166	2503.5
346.29547	59628.2
347.29877	7282.3
364.17377	2028.2
364.24631	6118.4
364.30603	138010.7
365.30933	17732.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GQH
PEPMASS=364.305628
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -71.0049; sirius atomic difference: -7C, -1H, 1N; buddy atomic difference: -7C, -1H, 1N); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GQH
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GQH
SCANS=436
ADDUCT=[M+H]+
EXACTMASS=363.298327735483
FORMULA=N/A
SPLASH=splash10-0fri-6904000000-474212fbc40975990efe
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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393.9465	0.0
END IONS

BEGIN IONS
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CHARGE=1
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FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
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NAME=Candidate bile acid C26_dihydroxy (delta mass -71.0045; sirius atomic difference: -7C, -1H, 1N; buddy atomic difference: -7C, -1H, 1N); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GQI
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GQI
SCANS=437
ADDUCT=[M+H]+
EXACTMASS=363.298650727177
FORMULA=N/A
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MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Thermo
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322.16397	1427.7
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328.1918	1771.5
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345.3092	1358.5
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363.31924	6443.3
364.24753	2545.2
364.30591	63527.6
365.12347	1779.1
365.30966	8664.3
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GQJ
PEPMASS=364.31955
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -70.991; sirius atomic difference: -3C, -1H, 1N, -3O; buddy atomic difference: -3C, -1H, 1N, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GQJ
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GQJ
SCANS=438
ADDUCT=[M+H]+
EXACTMASS=363.31224956
FORMULA=N/A
SPLASH=splash10-0zi1-1942000000-1fc95f69fad080d19dc7
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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704.24084	140.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GQK
PEPMASS=364.320465
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -70.99; sirius atomic difference: -3C, -1H, 1N, -3O; buddy atomic difference: -3C, -1H, 1N, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GQK
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GQK
SCANS=439
ADDUCT=[M+H]+
EXACTMASS=363.31316509
FORMULA=N/A
SPLASH=splash10-0h09-1932000000-453adb31c650f851fa11
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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323.34448	92.0
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340.8732	76.0
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363.29993	372.0
363.33334	144.0
364.10297	184.0
364.13708	184.0
364.21622	164.0
364.51199	124.0
365.04428	96.0
365.12692	408.0
365.26068	2132.0
366.05145	132.0
366.26068	148.0
377.31088	212.0
383.90378	104.0
451.30759	148.0
471.62448	164.0
608.85846	168.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GQL
PEPMASS=364.320603
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -70.9899; sirius atomic difference: -3C, -1H, 1N, -3O; buddy atomic difference: -3C, -1H, 1N, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GQL
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GQL
SCANS=440
ADDUCT=[M+H]+
EXACTMASS=363.31330252593904
FORMULA=N/A
SPLASH=splash10-0002-2709000000-5d0def6e01eafc58db39
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
57.0708	4545.9
61.63038	4777.4
69.07043	9311.0
77.03982	5186.6
80.51561	4077.5
81.07035	31895.1
83.08587	7672.2
89.06019	7373.7
95.08586	33223.0
97.10179	9451.2
99.88762	4417.3
105.06985	7869.0
105.2805	4964.5
107.08591	16109.0
109.10141	19145.7
111.11706	5750.7
114.09126	5921.0
119.08548	7947.6
121.10134	24756.2
123.11692	10879.5
125.94398	5743.1
133.10072	7578.7
135.11665	18787.8
137.1322	30094.1
142.12233	5167.5
147.11731	5399.7
149.13263	47239.8
151.09578	5381.0
161.13246	8043.8
163.1479	69201.1
166.15976	6609.5
175.14816	10922.9
177.16388	8049.6
180.69466	4806.9
186.49562	5355.8
198.18509	5036.0
212.20087	6208.5
266.24713	11441.2
290.24838	8716.6
291.23166	16076.5
302.22351	4825.6
319.30002	9816.4
329.28342	60866.3
336.32407	6129.1
346.27454	3269.5
346.30978	125692.8
347.29416	163727.1
347.32663	3844.9
364.18896	28898.3
364.32211	29962.8
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GQM
PEPMASS=364.32135
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -70.9891; buddy atomic difference: -3C, -1H, 1N, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GQM
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GQM
SCANS=441
ADDUCT=[M+H]+
EXACTMASS=363.314050097656
FORMULA=N/A
SPLASH=splash10-0002-4916000000-aac79e1707e2ea66dcd8
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
79.05453	5050.7
81.07006	49656.5
82.06523	3742.4
83.04955	1770.8
83.08578	10250.2
85.10127	7313.7
89.05978	37934.6
90.09945	1412.4
91.05428	2598.5
93.06995	23836.2
95.08556	38822.2
97.06493	3967.2
97.10134	8648.7
100.07582	5823.9
105.06989	17138.3
107.07043	2457.1
107.08554	33218.7
109.1012	19519.9
111.08022	2373.9
111.11687	4921.6
119.08561	17194.4
121.10136	23597.9
123.11677	11776.2
128.10728	2204.9
129.09076	1633.1
131.08556	3766.4
133.08636	9626.9
133.1011	12796.5
135.1169	19955.0
137.09636	1815.9
137.13237	5587.6
139.11174	2838.0
145.1013	5900.3
147.06509	2059.5
147.11702	12730.2
149.09431	1994.9
149.12073	3519.9
149.13269	63736.3
151.09671	29884.3
151.10919	3571.8
151.14838	3145.8
156.13779	2002.0
157.10139	3416.0
159.1165	4719.3
161.13249	10394.2
163.14841	20099.9
170.15385	2270.5
173.13205	4035.3
175.14847	16808.1
177.1637	3689.9
184.16969	2691.3
187.14859	3299.5
193.15881	7019.0
196.17023	2150.5
201.11201	4799.4
211.16911	2770.7
215.17973	3967.8
228.19615	32128.8
233.19019	3842.8
235.20558	3189.5
249.22136	4166.1
250.2175	2959.0
251.20259	1751.7
252.23157	2855.3
266.2485	5743.3
273.2215	4630.4
290.24774	6464.1
314.2919	3209.2
329.28421	62740.0
346.24994	2627.7
346.31079	120052.6
347.14758	2148.5
347.29572	7203.7
364.08154	14511.1
364.26697	65625.2
364.30978	7200.4
376.05847	1871.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GQN
PEPMASS=364.342048
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -70.9685; buddy atomic difference: -5C, -1H, 5N); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GQN
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GQN
SCANS=442
ADDUCT=[M+H]+
EXACTMASS=363.334748304355
FORMULA=N/A
SPLASH=splash10-0abj-9612000000-67a1a9b7265a9d4704c8
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
50.40611	904.3
55.0547	1730.7
57.03395	4042.6
57.07035	32428.5
58.07365	2393.2
59.04949	1133.7
59.10179	923.2
59.84977	827.6
63.63023	856.7
64.82625	856.8
67.05453	3517.9
69.07014	5113.8
71.04943	3917.4
71.08383	1962.5
71.08581	41497.1
72.08908	2691.3
72.74864	992.3
73.02869	1987.3
75.0443	1883.6
79.05437	1716.3
80.94798	1277.9
81.06995	6338.7
82.94503	1506.7
83.08563	5828.6
83.59969	986.3
85.06483	5114.1
85.1013	20327.2
86.10468	1501.4
86.71071	956.5
86.85568	1065.5
87.04416	7691.6
89.05974	21511.8
90.06295	1739.1
90.97665	2864.2
91.05441	1342.0
91.89124	1440.0
93.06993	3776.5
94.35307	944.5
95.08554	8566.1
96.08907	1092.5
97.01273	1531.0
97.06492	2131.7
97.10128	4144.3
99.04401	1307.9
99.08049	2241.6
101.68626	989.9
105.06996	3459.4
107.07026	1509.7
107.08557	4524.6
109.06494	1403.2
109.10137	11692.2
111.08054	2350.1
111.11701	2166.8
119.08592	2745.3
121.10121	4576.1
123.08067	3680.0
123.11696	7428.7
124.65127	1211.3
125.09621	1740.3
127.31251	1002.7
131.07043	7360.2
133.08606	5661.7
133.10126	3745.8
135.11703	2190.1
137.09642	2573.5
137.13271	4276.6
145.10181	1504.3
147.11703	2944.0
148.34337	1164.0
149.02351	39769.9
149.13249	3886.1
150.02698	1552.4
151.09654	4197.1
159.11676	1369.3
161.13254	1773.3
163.11168	1429.1
163.14819	2901.8
165.09155	1214.7
165.12837	1171.3
168.88669	1015.6
177.16409	2232.7
177.94725	1134.5
179.14287	1340.5
195.10257	1202.8
195.12297	2726.1
196.93399	1099.7
203.17987	1992.0
205.04968	12905.8
217.19469	1284.7
219.0368	1055.4
219.0652	2464.3
219.17406	1541.3
223.6086	1096.3
234.11148	995.4
241.21625	13655.8
242.21968	2315.7
246.97733	1125.5
248.78864	1027.9
249.18486	1446.4
283.2406	1364.1
297.24091	2116.1
299.26123	1150.9
307.26193	1646.7
328.27408	1338.9
329.28494	1589.6
346.24585	1447.8
347.25739	4343.3
347.29333	2203.4
363.28766	3159.5
364.25342	1683.5
364.28983	3187.5
365.1358	4489.3
365.21027	1931.4
365.24777	2781.5
365.26691	7985.8
365.2999	9588.0
366.14157	1496.8
366.21167	1332.7
366.29709	1763.1
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GQO
PEPMASS=364.342491
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -70.968; sirius atomic difference: -8C, 1H, 4N, -2O; buddy atomic difference: -5C, -1H, 5N); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GQO
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GQO
SCANS=443
ADDUCT=[M+H]+
EXACTMASS=363.33519059268
FORMULA=N/A
SPLASH=splash10-059i-9503000000-5879f288e19a3c2407bd
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
53.05836	811.3
53.05872	1400.5
53.05909	1601.5
53.05946	1308.8
53.05982	762.7
54.49595	1004.1
54.49633	1343.8
54.49672	1476.7
54.4971	1366.7
54.49748	1044.6
57.06881	3443.6
57.06921	6484.5
57.06962	15081.3
57.07003	40136.2
57.07044	68253.5
57.07085	88914.4
57.07126	68809.7
57.07167	39521.1
57.07207	10518.9
59.04865	1010.9
59.04907	2849.2
59.0495	5037.5
59.04993	6632.6
59.05037	5070.4
59.0508	2824.9
59.05123	556.6
59.22894	653.2
59.22937	1319.1
59.2298	1647.8
59.23024	1360.8
59.23067	693.5
62.31687	825.2
62.31733	1351.2
62.3178	1528.9
62.31827	1267.2
62.31873	778.8
69.06957	1047.3
69.07011	2033.5
69.07066	2553.8
69.07121	2184.0
69.07175	1224.1
69.0723	408.7
71.08358	2956.4
71.08415	6362.2
71.08472	16245.9
71.08529	41536.3
71.08585	69612.9
71.08643	87390.6
71.08699	65693.1
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71.08813	9749.7
71.0887	537.7
83.0844	1041.3
83.08511	1984.6
83.08583	2549.1
83.08655	2297.6
83.08727	1403.3
83.08799	517.7
85.09615	105.6
85.09689	2385.5
85.09764	1642.1
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85.0994	7558.1
85.10014	21293.1
85.10088	40139.6
85.10162	58900.1
85.10237	54558.3
85.10312	33586.3
85.10386	13942.5
85.10461	2153.9
87.04152	473.8
87.04229	1966.9
87.04306	4656.5
87.04383	7632.1
87.0446	8858.1
87.04537	6092.3
87.04614	3024.8
87.04691	309.8
89.05465	878.1
89.05544	1215.1
89.05624	3476.4
89.05704	6488.1
89.05784	15009.5
89.05863	40820.7
89.05943	72569.8
89.06023	100493.3
89.06103	85262.5
89.06182	50644.1
89.06262	18028.5
89.06342	2224.2
97.09821	494.2
97.09912	1486.8
97.10003	4158.8
97.10094	6244.0
97.10184	5970.7
97.10275	3738.9
97.10366	1478.0
97.10457	569.8
99.11292	703.7
99.11385	1414.4
99.11478	4383.2
99.11572	9594.8
99.11665	15255.2
99.11759	16372.1
99.11853	10763.6
99.11946	5187.1
99.1204	902.3
100.48087	683.1
100.48182	1205.2
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365.31418	2250.9
365.3208	883.9
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GQP
PEPMASS=364.345205
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -70.9653; buddy atomic difference: -5C, -1H, 5N); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GQP
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GQP
SCANS=444
ADDUCT=[M+H]+
EXACTMASS=363.337905298855
FORMULA=N/A
SPLASH=splash10-0m50-9704000000-b6f258f1cefafc5d63d9
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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366.33633	18178.7
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GQQ
PEPMASS=364.356973
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -70.9535; sirius atomic difference: -2C, 3H, 1N, -4O; buddy atomic difference: -2C, 3H, 1N, -4O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GQQ
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GQQ
SCANS=445
ADDUCT=[M+H]+
EXACTMASS=363.34967251005
FORMULA=N/A
SPLASH=splash10-000t-6915000000-10491f09fd1a2686a894
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GQR
PEPMASS=364.357526
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -70.953; sirius atomic difference: -2C, 3H, 1N, -4O; buddy atomic difference: -2C, 3H, 1N, -4O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GQR
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GQR
SCANS=446
ADDUCT=[M+H]+
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FORMULA=N/A
SPLASH=splash10-001s-9501000000-bd65d97b7c98ff5e486f
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
50.52304	1050.7
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364.35803	1947.3
365.2663	2386.4
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GQS
PEPMASS=365.117927
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -70.1926); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GQS
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GQS
SCANS=447
ADDUCT=[M+H]+
EXACTMASS=364.110627388273
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SPLASH=splash10-014i-3409000000-8c4b1918782793c243b9
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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365.11838	95301.6
365.26773	6096.1
365.30582	1998.1
365.34305	4731.1
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GQT
PEPMASS=365.134645
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=28.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -70.1759; buddy atomic difference: -9C, -22H, 2N, 2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GQT
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GQT
SCANS=448
ADDUCT=[M+H]+
EXACTMASS=364.12734476
FORMULA=N/A
SPLASH=splash10-014i-0009000000-67a20901bb677a5026cf
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
97.09888	28.0
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163.14616	20.0
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366.13708	73.0
366.20749	37.0
368.332	26.0
377.19217	42.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GQU
PEPMASS=365.134827
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -70.1757; sirius atomic difference: -9C, -22H, 2N, 2O; buddy atomic difference: -9C, -22H, 2N, 2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GQU
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GQU
SCANS=449
ADDUCT=[M+H]+
EXACTMASS=364.127526660156
FORMULA=N/A
SPLASH=splash10-014i-1219000000-8fd0770f85ffd20be4a5
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
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121.1011	828.7
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133.10114	916.8
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140.34953	385.4
144.31493	309.6
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157.10204	400.9
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167.06784	509.2
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221.1515	777.7
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263.19806	403.7
277.17712	382.0
291.1933	432.6
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305.20612	776.4
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319.18991	511.2
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333.20389	611.3
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347.258	1783.2
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365.03229	796.3
365.13336	12851.5
365.19458	3710.3
365.22897	15634.9
365.26645	9554.6
365.29611	640.1
366.0448	2251.1
366.10739	576.7
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GQV
PEPMASS=365.135345
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -70.1752); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
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366.04541	3875.0
366.10098	412.6
END IONS

BEGIN IONS
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365.20584	18633.6
365.2644	35752.6
365.30334	93967.9
END IONS

BEGIN IONS
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IONMODE=Positive
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INCHI=N/A
INCHIAUX=N/A
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END IONS

BEGIN IONS
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CHARGE=1
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IONMODE=Positive
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INCHI=N/A
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USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GQY
SCANS=453
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INSTRUMENT_VENDOR=Bruker
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END IONS

BEGIN IONS
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BEGIN IONS
TITLE=GNPS2LIB00000009GR0
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
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INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GR0
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GR0
SCANS=455
ADDUCT=[M+H]+
EXACTMASS=364.128777880859
FORMULA=N/A
SPLASH=splash10-014i-4319000000-803d7f6d987ea0f02f97
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
55.05477	1512.6
57.03388	1244.8
57.07033	5378.7
57.66003	1087.6
61.65106	957.8
62.93568	1047.9
67.05459	2393.8
67.62569	1113.0
69.07002	4002.1
71.04932	2042.4
71.08569	5303.0
79.09615	1138.1
81.0699	5502.6
83.08564	2807.0
85.10116	3793.5
87.78991	1233.9
89.05969	3518.0
93.06973	4365.5
95.04926	2975.5
95.0855	7790.0
97.10125	2488.2
105.06945	2094.8
107.08546	4242.7
109.0649	2176.4
109.10094	4452.2
111.08004	1806.5
118.43771	1185.8
121.10095	3532.3
123.11669	2132.2
130.95753	1152.8
133.08603	1706.5
133.10059	2030.5
135.11679	2534.1
136.43773	1175.1
145.10071	2004.9
147.11668	2273.2
149.13243	3009.0
151.09618	5550.0
157.101	1313.2
279.10367	2276.3
281.12	6420.4
283.13626	2947.1
299.13007	4195.4
301.1459	19945.3
319.15668	16711.0
319.29889	1221.8
329.28256	1398.2
337.16797	1514.7
347.29263	12848.0
365.13571	41914.2
365.19177	1880.1
365.26859	9166.6
365.30618	12824.4
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GR1
PEPMASS=365.13666
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=28.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -70.1738; buddy atomic difference: -4C, -22H); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GR1
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GR1
SCANS=456
ADDUCT=[M+H]+
EXACTMASS=364.12935972
FORMULA=N/A
SPLASH=splash10-014i-0119000000-4a5b18d8d8243e1fc3dc
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
99.07808	232.0
109.06857	60.0
111.11712	140.0
112.11906	212.0
113.06842	264.0
114.37447	20.0
115.11135	176.0
125.13065	196.0
127.11786	180.0
140.14082	200.0
151.09113	144.0
151.118	184.0
159.11798	296.0
169.12163	108.0
181.15479	196.0
188.16002	136.0
189.16771	168.0
192.09668	40.0
193.63185	264.0
196.16876	276.0
200.34828	176.0
203.18365	156.0
205.47144	80.0
207.1277	68.0
219.17261	152.0
236.21298	152.0
241.2169	228.0
243.10506	240.0
247.09453	200.0
247.20393	148.0
259.21887	184.0
272.21387	144.0
275.24997	140.0
279.11612	184.0
279.22244	140.0
292.53345	60.0
292.7103	84.0
295.11328	180.0
295.23285	172.0
295.26358	212.0
305.62933	196.0
307.19196	168.0
307.23724	112.0
311.26498	124.0
324.51477	120.0
329.27768	188.0
341.09622	112.0
346.14902	140.0
346.21561	196.0
347.25592	128.0
347.29559	196.0
348.27551	284.0
348.32373	212.0
350.34152	156.0
353.72119	212.0
360.86145	136.0
361.54538	52.0
363.0629	104.0
363.1955	256.0
363.2637	344.0
363.30917	96.0
363.33951	132.0
363.711	244.0
363.80957	136.0
363.9006	260.0
364.54184	208.0
364.73926	144.0
364.76584	64.0
365.13681	4676.0
365.23349	336.0
365.28372	192.0
365.30115	156.0
365.30576	180.0
365.35162	188.0
365.40784	76.0
365.63593	104.0
365.68314	128.0
365.73477	48.0
365.98196	64.0
366.13953	1472.0
366.17661	216.0
366.31293	152.0
366.83444	44.0
367.13791	188.0
367.2077	88.0
367.25055	196.0
367.28424	460.0
367.34387	168.0
367.36359	164.0
367.8938	196.0
368.00058	92.0
368.34775	240.0
368.42026	164.0
368.45078	124.0
369.69595	36.0
370.65225	228.0
418.31671	84.0
427.82443	80.0
435.95993	156.0
633.58594	20.0
792.42932	88.0
1019.85828	92.0
1065.87134	128.0
1199.14087	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GR2
PEPMASS=365.136794
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=39.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -70.1737); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GR2
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GR2
SCANS=457
ADDUCT=[M+H]+
EXACTMASS=364.12949435
FORMULA=N/A
SPLASH=splash10-014i-0119000000-e2c9dca9e763d9ca664d
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
85.10093	48.0
89.05947	79.0
95.08566	44.0
99.11735	42.0
113.09708	48.0
113.13462	26.0
116.07427	29.0
119.08382	24.0
122.03649	39.0
133.06381	40.0
151.09236	28.0
163.07367	28.0
164.05815	18.0
167.14125	17.0
169.19707	48.0
176.07295	25.0
183.03702	40.0
192.88727	42.0
192.95937	28.0
194.86864	21.0
195.03325	30.0
195.12206	91.0
197.13084	22.0
205.08727	24.0
206.11032	27.0
217.12933	90.0
217.62834	33.0
223.11937	27.0
243.09703	72.0
253.70874	29.0
260.65482	65.0
265.35959	18.0
265.54889	15.0
266.01147	14.0
266.2366	14.0
266.42398	18.0
267.0213	11.0
267.99356	17.0
285.24966	54.0
303.25174	47.0
309.22238	32.0
315.10529	30.0
316.01248	24.0
319.1301	32.0
322.22696	46.0
325.23022	29.0
327.97037	21.0
328.24109	36.0
329.2403	23.0
329.28864	48.0
331.58121	15.0
335.18445	32.0
336.75684	48.0
342.11313	40.0
346.23224	30.0
346.36188	11.0
347.29529	36.0
363.06525	28.0
363.25085	124.0
363.30792	37.0
364.17813	33.0
364.25058	56.0
364.64108	23.0
365.13852	1520.0
365.22458	27.0
365.29199	35.0
365.99677	53.0
366.14297	401.0
367.13361	51.0
367.18958	46.0
367.26569	35.0
368.27463	34.0
368.46921	11.0
368.62482	27.0
373.20551	22.0
382.6163	21.0
395.03479	35.0
401.5386	23.0
419.2283	27.0
437.19293	22.0
527.26892	20.0
538.34857	38.0
1037.79065	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GR3
PEPMASS=365.136738
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=28.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -70.1738; sirius atomic difference: -13C, -18H, 4N, -1O, 2S; buddy atomic difference: -4C, -22H); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GR3
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GR3
SCANS=458
ADDUCT=[M+H]+
EXACTMASS=364.12943814
FORMULA=N/A
SPLASH=splash10-014i-0139000000-4ae9c5a8ae424857df73
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
78.18364	20.0
81.90948	20.0
89.12517	20.0
90.97952	204.0
91.47318	20.0
101.13651	20.0
103.77237	20.0
104.47015	20.0
112.86117	20.0
118.38851	20.0
122.01942	20.0
128.71851	20.0
134.64919	20.0
137.47574	20.0
139.1098	196.0
145.72577	20.0
146.02107	20.0
146.96182	20.0
151.09692	224.0
151.1458	140.0
152.18871	20.0
154.78694	20.0
158.96413	200.0
161.51384	20.0
162.76935	20.0
165.24382	20.0
167.79877	20.0
169.1508	20.0
184.95395	20.0
186.65562	20.0
191.29292	20.0
205.98534	220.0
218.87991	200.0
225.25465	256.0
226.95911	220.0
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230.00832	128.0
231.85709	20.0
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246.99171	156.0
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262.06714	200.0
268.33105	20.0
270.8541	20.0
277.14874	20.0
278.08276	20.0
278.96857	20.0
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281.2442	20.0
289.17697	20.0
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295.10245	188.0
296.10043	104.0
301.6022	20.0
306.22165	228.0
307.99832	20.0
311.53195	20.0
321.56906	20.0
326.76227	20.0
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332.52246	20.0
334.11572	20.0
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335.15573	180.0
335.54526	136.0
337.85052	20.0
339.69824	136.0
340.10138	256.0
340.58914	20.0
347.29874	148.0
349.33926	168.0
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362.88834	20.0
363.21408	216.0
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364.177	188.0
365.13126	932.0
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365.30835	112.0
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366.0116	268.0
366.14191	316.0
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367.17627	212.0
367.21054	112.0
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367.3096	56.0
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368.01855	136.0
368.42706	688.0
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370.18781	60.0
375.58871	100.0
377.75308	20.0
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383.11145	144.0
384.40433	20.0
388.59766	20.0
399.32156	20.0
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425.53061	80.0
427.34091	20.0
428.15497	20.0
429.45987	20.0
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438.77051	20.0
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507.09885	20.0
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565.05164	20.0
573.41785	20.0
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600.28235	20.0
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666.6626	20.0
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797.55603	20.0
812.50806	20.0
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885.51361	20.0
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957.13391	20.0
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1891.61609	20.0
1921.20459	20.0
1963.75769	20.0
1990.1322	20.0
1990.6377	20.0
1999.41016	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GR4
PEPMASS=365.137187
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=39.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -70.1733; sirius atomic difference: -12C, -18H, 2N, 2O, 1S; buddy atomic difference: -4C, -22H); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GR4
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GR4
SCANS=459
ADDUCT=[M+H]+
EXACTMASS=364.12988677
FORMULA=N/A
SPLASH=splash10-014i-0429000000-97932858b4db3d805103
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
84.8502	40.0
85.02913	38.0
86.97258	36.0
89.05869	68.0
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103.0555	26.0
105.07002	36.0
108.08855	25.0
116.9873	57.0
125.06358	54.0
125.08478	20.0
126.64688	20.0
129.80453	11.0
131.00436	45.0
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139.11594	41.0
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145.07671	39.0
148.96873	52.0
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237.11003	31.0
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347.25238	48.0
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362.18481	40.0
363.142	58.0
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365.26215	54.0
365.31604	40.0
366.14066	155.0
366.46329	25.0
367.14447	38.0
367.28766	42.0
369.29227	30.0
411.27209	33.0
500.81921	20.0
533.43878	22.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GR5
PEPMASS=365.159515
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -70.151; sirius atomic difference: -7C, -18H, 2O; buddy atomic difference: -7C, -18H, 2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GR5
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GR5
SCANS=460
ADDUCT=[M+H]+
EXACTMASS=364.152215380859
FORMULA=N/A
SPLASH=splash10-00dj-2933000000-d631a1a8dd1eed7d84e0
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Orbitrap Fusion
IONIZATION=ESI
CHROMATOGRAPHY=LC
91.44205	3883.6
95.90889	3441.7
97.02749	11161.6
117.76202	3484.2
121.06451	4247.0
127.15527	4252.3
147.44542	5007.5
173.49889	14457.5
173.51819	15269.4
177.09123	4700.3
187.07504	5643.5
205.08528	11236.3
209.11562	4597.7
233.0795	4871.2
304.72748	5204.6
329.28601	4634.9
347.29712	7382.3
365.09854	3953.1
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GR6
PEPMASS=365.188416
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -70.1221); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GR6
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GR6
SCANS=461
ADDUCT=[M+H]+
EXACTMASS=364.181115527344
FORMULA=N/A
SPLASH=splash10-0uxr-1139000000-2026e3ef3a60dd56abc4
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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55.05516	1132.1
67.05498	1747.7
69.07066	1903.2
74.52428	904.3
81.0704	5318.5
83.08609	1346.3
90.94817	1159.3
93.0704	2194.5
95.04973	6047.9
95.08614	6338.2
97.06515	1959.1
107.08569	1205.4
107.18015	1199.1
108.95862	1253.7
109.10134	2839.3
117.34629	1070.9
121.10146	2322.2
131.48228	1444.2
133.10124	2689.8
135.11676	1675.4
147.11646	1943.0
151.02126	1552.9
158.50267	1047.5
203.05472	1440.3
221.26645	1291.6
233.09917	1281.2
243.06813	1322.7
277.08667	1588.8
279.10394	8070.5
281.11957	14133.1
283.13452	7351.8
297.11557	3515.3
299.13	11476.1
301.14606	62075.8
319.15665	47430.1
324.16238	6759.9
329.28271	1818.7
337.16763	1711.7
342.17303	3221.9
347.29492	11398.1
365.21002	3497.6
365.26431	2732.2
365.3046	8319.2
373.82648	1312.9
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GR7
PEPMASS=365.194397
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -70.1161); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GR7
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GR7
SCANS=462
ADDUCT=[M+H]+
EXACTMASS=364.187096972656
FORMULA=N/A
SPLASH=splash10-0002-0249000000-1d5faedc314e69000c0c
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap Velos
IONIZATION=ESI
CHROMATOGRAPHY=LC
81.15185	103.4
82.16387	44.6
83.18274	118.9
85.03757	52.5
92.9852	79.4
94.17834	14.8
95.14566	223.1
97.09784	113.6
99.12448	365.5
101.1485	14.4
103.17097	19.1
105.0715	102.7
107.07984	122.1
109.13518	244.3
111.08712	64.7
111.6917	16.0
113.17635	18.3
116.97101	50.4
119.22115	172.9
120.16367	66.2
121.17363	299.4
122.25502	29.6
123.15857	240.3
124.43132	52.5
125.1632	224.0
127.11064	285.7
129.12543	94.7
130.06516	83.0
131.17401	84.9
132.08496	11.5
133.0155	224.6
134.08417	64.9
135.213	277.7
137.11951	168.8
139.17113	124.0
141.10724	170.6
142.0347	52.1
145.08109	127.8
146.02025	30.7
147.08646	317.3
149.1646	193.5
150.33786	53.7
151.07349	337.6
153.05746	433.6
154.23672	87.9
155.11826	261.5
157.12816	303.6
159.121	485.1
161.07332	128.9
163.05948	903.6
164.12029	23.1
165.19534	909.1
166.01611	12.5
167.14815	539.7
168.15382	107.8
169.1517	158.9
171.10239	188.5
173.09535	743.2
174.28293	15.9
175.14542	294.6
176.19464	94.2
177.20914	219.9
178.47701	31.6
179.1441	610.5
180.15866	84.9
181.09756	1064.1
182.26187	83.8
183.08206	1075.3
184.0694	163.5
185.1239	386.1
186.255	49.3
187.1879	300.2
188.46384	104.5
189.1308	451.2
190.13712	88.5
191.16367	718.0
193.15735	304.8
195.11105	1031.5
197.11707	415.0
199.08255	700.9
200.55923	46.6
201.23477	379.3
202.20819	61.5
203.16055	404.7
204.01947	135.9
205.07831	678.4
206.11331	255.7
207.12067	619.9
208.01227	21.4
209.08517	788.8
210.24521	83.3
211.18265	356.5
212.41116	135.8
213.2662	362.6
214.08029	92.6
215.08401	452.2
217.11868	380.8
218.16785	88.9
219.23322	808.2
221.18762	938.6
223.21341	1191.5
224.173	71.8
225.1362	1091.3
227.21692	508.2
228.20383	43.0
229.25806	283.8
231.21881	393.0
232.49997	106.9
233.15613	490.6
234.63004	222.9
235.27496	516.0
237.10901	1476.1
239.19653	647.2
240.30219	82.7
241.30832	754.0
242.30588	96.6
243.21426	398.1
245.27405	701.5
246.14447	55.6
247.20715	621.5
248.54269	182.4
249.34003	440.7
250.3046	81.7
251.21695	888.2
252.23035	231.6
253.28	798.8
254.17123	125.6
255.34186	688.1
256.51669	22.7
257.31863	314.6
258.45154	25.2
259.23871	270.0
261.23474	348.9
262.61145	57.9
263.23508	759.8
264.30408	156.3
265.23511	817.0
266.28329	80.8
267.20248	1144.2
268.37119	131.6
269.19012	667.9
270.34799	123.3
271.33914	668.9
273.27261	1417.5
274.27551	13.8
275.37924	517.8
277.29523	743.7
279.30396	768.5
281.0705	838.9
282.29007	37.9
283.29697	934.2
284.39349	65.4
285.3255	485.0
286.29202	25.0
287.29996	797.5
288.29001	130.5
289.24509	493.2
290.53519	487.3
291.36526	1791.0
292.11011	66.3
293.32739	519.7
294.34396	109.5
295.27072	366.5
297.23404	173.7
299.38345	123.5
300.2843	35.5
301.28183	867.0
302.54034	162.2
303.37976	228.2
304.62411	314.9
305.36072	1328.5
306.24197	43.8
307.21979	1778.8
308.39233	111.1
309.35699	360.4
310.49265	193.0
311.28152	2196.7
312.36929	128.9
314.4162	33.1
315.29428	44.1
317.18329	554.8
318.35425	88.1
319.37823	1686.9
320.54211	258.4
321.41803	1354.9
322.35812	131.1
323.2771	647.6
327.02896	62.8
328.34827	718.2
329.28253	7726.9
330.25278	28.5
331.39453	92.8
332.31097	282.5
333.24759	1760.0
335.30264	507.9
336.38055	297.6
337.24857	1256.0
342.16425	155.0
346.33923	3711.5
347.29272	44092.3
348.37088	439.5
351.20193	63.8
364.28491	1472.9
365.3215	901.1
366.38312	19.1
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GR8
PEPMASS=365.194739
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -70.1158; sirius atomic difference: -6C, -14H, 1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GR8
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GR8
SCANS=463
ADDUCT=[M+H]+
EXACTMASS=364.187438998249
FORMULA=N/A
SPLASH=splash10-06di-2912000000-5ea96abff9896f8d21f5
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive Plus
IONIZATION=ESI
CHROMATOGRAPHY=LC
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55.05434	7743.2
57.03401	2113.2
57.07038	7765.8
59.04918	5626.9
67.05421	2704.3
68.70251	1204.7
69.0337	3185.8
69.07008	19630.1
70.56335	6200.0
71.08567	5105.7
73.06497	1251.9
79.05478	2133.7
81.0697	13081.4
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85.02856	5502.9
85.06501	6408.9
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87.044	1685.7
93.07035	8318.9
95.04887	6889.5
95.08585	36096.4
96.05251	1455.3
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97.06501	25777.4
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99.08022	8351.2
101.05962	10692.7
107.08522	19554.1
108.08846	1559.2
109.06493	27423.2
109.10158	49680.8
110.10506	5733.9
111.04456	17626.5
111.08	22082.0
111.11629	10367.1
112.08397	1581.4
113.0592	27087.1
113.09576	5412.3
115.07516	10911.9
119.0854	12453.5
121.06451	6642.5
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122.10458	1520.2
123.04283	6699.7
123.08038	76289.8
123.11666	31111.1
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124.08372	6506.6
124.12044	2880.0
125.06052	11076.7
125.09664	14095.7
127.0378	1969.6
127.07607	9878.3
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129.05504	1954.5
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149.05879	3100.4
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161.13237	7875.5
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219.10287	6337.3
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301.14569	1447.9
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319.15332	1878.5
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324.11505	1770.6
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347.15082	4680.0
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347.25513	5269.9
347.29196	2262.3
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364.17432	2612.8
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364.25342	3245.3
365.11874	13645.3
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365.19153	66758.0
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365.27097	3192.9
365.30408	2624.4
366.15784	13490.5
366.19302	9091.2
366.23291	2857.7
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GR9
PEPMASS=365.195731
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -70.1148; buddy atomic difference: -6C, -14H, 1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GR9
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GR9
SCANS=464
ADDUCT=[M+H]+
EXACTMASS=364.188431171327
FORMULA=N/A
SPLASH=splash10-0jdj-3539000000-4c6011a532fdb84baa58
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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127.09499	3079.1
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131.04874	683.5
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132.04475	1390.8
133.06464	2904.8
133.10152	7129.0
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135.11687	7761.9
137.05983	969.1
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137.13261	781.1
138.05513	2780.2
138.09045	3301.1
139.07582	1666.1
140.1067	881.0
143.08543	1027.3
145.10112	5532.7
146.0602	883.8
146.08122	1371.2
147.08086	1240.9
147.11702	6094.5
148.07581	1389.9
149.0598	843.4
149.07063	777.2
149.09589	1129.4
149.13226	949.7
150.09103	7647.9
151.0387	3309.5
151.07648	1335.1
151.11194	1150.8
153.09097	31126.5
153.10324	1331.4
154.09511	1167.8
156.07738	1090.3
157.10124	3397.9
159.11674	4360.9
161.09604	6695.0
161.13304	1480.8
162.09109	1516.9
163.11206	2987.4
165.0533	788.4
165.09067	3924.6
165.12816	1004.8
166.08595	7804.7
168.10181	14659.9
169.10199	1715.4
171.11754	1172.0
173.09587	987.0
173.13248	2933.9
175.11217	2845.7
177.09181	653.5
177.12817	1343.5
178.08603	2739.0
179.10678	9025.1
180.10178	18299.4
180.11595	978.1
181.08487	1196.5
181.10509	2941.8
181.1227	3364.4
183.11717	1453.1
185.13298	3429.8
187.07455	905.0
187.14832	1742.2
192.10204	1609.5
193.08636	1681.5
193.12221	1688.0
194.11714	3606.8
197.13159	934.1
198.11349	1035.6
199.1125	768.4
199.14857	2776.6
201.12755	965.5
203.14384	969.9
205.08623	1245.5
208.09717	4639.0
210.11224	7370.7
212.10693	3741.7
213.16423	1546.6
215.14404	878.4
217.12314	1358.0
221.09668	892.8
222.07674	1274.5
222.11237	10378.9
223.15077	907.6
227.1434	1079.0
227.17963	11424.5
228.1837	1071.7
229.1954	5656.0
235.17043	783.6
236.16208	31853.0
237.16452	8435.8
239.1176	8956.2
239.14149	1764.3
239.18016	1175.6
240.12296	23118.5
241.12654	3807.8
245.08018	2945.4
245.11781	821.1
248.12665	3657.8
249.15932	1796.8
251.14804	980.9
253.19586	863.4
254.12802	1749.1
255.13666	2634.4
255.17429	25388.0
256.17676	4895.7
265.16098	1139.4
266.13553	8676.2
270.08365	868.6
271.14459	3130.8
273.18472	23896.8
274.18857	4532.6
275.1752	3808.9
275.2012	10975.4
275.61951	781.8
276.20395	1749.4
279.15686	1042.4
283.16934	16879.8
284.17294	3874.0
287.16946	878.5
292.26376	1604.7
293.11142	801.0
293.18607	1565.1
300.19492	1539.5
301.17987	125056.2
302.15112	1700.6
302.18274	27764.8
302.21634	1269.0
303.19482	1437.3
305.18994	750.1
310.09775	760.2
310.27457	4251.7
311.16458	1351.7
314.14999	12865.4
314.18915	1370.9
315.13345	3171.5
319.10916	934.7
319.1557	1144.4
319.1889	9239.9
320.19186	1235.2
321.20502	1217.2
328.19098	1470.0
328.28461	39747.6
329.17453	9336.9
329.20935	1160.1
329.28583	6130.2
330.17749	3057.8
335.19757	3571.4
344.28421	814.1
346.16641	902.9
346.20346	3969.4
346.29431	37000.0
347.18558	77028.8
347.29987	6148.0
348.18573	15638.0
348.22769	936.6
349.18759	1647.4
364.11826	1043.3
364.21207	45342.6
364.25183	8063.1
364.30542	115671.9
365.1514	4270.6
365.19287	125807.5
365.31427	20819.5
366.19034	18216.1
366.23297	9865.0
366.31104	2710.0
367.07971	992.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GRA
PEPMASS=365.198158
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=28.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -70.1123; buddy atomic difference: -5C, -18H, 4N, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GRA
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GRA
SCANS=465
ADDUCT=[M+H]+
EXACTMASS=364.19085754
FORMULA=N/A
SPLASH=splash10-014i-0639000000-5657c9956cfcaf1e252b
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
111.06244	17.0
119.9579	21.0
140.9843	20.0
143.00024	22.0
144.99342	20.0
152.99527	17.0
155.00037	15.0
156.98997	28.0
157.01462	23.0
158.02472	21.0
159.90981	32.0
161.13176	13.0
162.98061	22.0
163.008	19.0
164.99525	18.0
165.01862	28.0
165.97729	24.0
168.99045	33.0
169.0322	32.0
170.99377	24.0
171.03151	33.0
172.03429	51.0
173.13336	30.0
174.99289	37.0
176.98706	18.0
177.00424	22.0
178.96558	33.0
178.98737	38.0
181.05156	48.0
185.00763	26.0
189.01045	39.0
191.01576	32.0
193.02721	34.0
193.05151	38.0
195.06767	56.0
197.00708	22.0
199.00035	17.0
199.0285	13.0
201.01666	25.0
207.06291	23.0
209.08687	30.0
211.01523	12.0
211.05807	27.0
212.03413	28.0
213.04414	56.0
215.02165	34.0
217.01483	30.0
219.03754	27.0
222.22998	11.0
223.09441	16.0
227.0365	14.0
239.05745	17.0
246.58826	25.0
253.07156	36.0
263.10291	21.0
265.0639	24.0
267.08875	19.0
269.10547	24.0
295.1001	12.0
295.12796	17.0
297.12213	19.0
304.23581	35.0
308.14175	25.0
309.13324	19.0
316.20096	23.0
321.25806	24.0
329.28598	13.0
336.17465	20.0
347.21826	13.0
347.28836	20.0
347.31696	16.0
361.14441	24.0
362.17072	24.0
363.18176	44.0
363.22998	64.0
365.09659	27.0
365.12903	100.0
365.19635	354.0
365.31802	17.0
365.9238	14.0
366.13312	31.0
366.19684	173.0
366.26022	23.0
366.82156	11.0
367.15128	29.0
367.19827	137.0
368.19293	50.0
368.39453	25.0
369.35672	23.0
377.14871	21.0
386.83521	20.0
387.16812	25.0
397.20901	19.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GRB
PEPMASS=365.199141
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -70.1114; sirius atomic difference: -7C, -14H, 2N); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GRB
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GRB
SCANS=466
ADDUCT=[M+H]+
EXACTMASS=364.191840808174
FORMULA=N/A
SPLASH=splash10-015a-6449000000-275a019e02cad8de38e5
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Orbitrap Exploris 480
IONIZATION=ESI
CHROMATOGRAPHY=LC
53.45621	8138.5
55.05431	18751.5
55.65566	7327.9
57.06997	28774.3
63.95081	7362.4
63.955	7675.7
67.05433	32188.0
69.07	33674.5
71.04932	36663.2
71.08572	16037.5
81.06985	92037.7
83.08578	33792.2
85.06485	18059.6
85.10126	9022.3
91.0543	14305.4
93.07014	26522.4
95.04847	7094.9
95.08549	92230.1
95.59117	7528.8
97.06498	19752.9
97.10134	26337.0
105.07001	17983.8
107.05051	7474.7
107.08586	28330.7
109.10127	62290.2
111.08062	18631.3
111.11699	9821.4
119.08615	26916.8
121.10146	29508.0
121.23077	7207.4
123.11703	34603.6
131.08473	10199.6
133.10138	21391.8
135.11711	33352.7
137.13303	12091.7
146.76009	7587.4
147.11746	18347.3
149.13286	19748.3
159.11769	8812.2
161.13254	16973.2
161.76033	7857.9
171.11839	8334.7
174.06528	8085.4
188.39755	8158.7
227.02332	14086.4
239.05806	10726.8
243.01839	10577.4
251.0589	10613.6
253.07466	27085.4
255.05435	25615.8
257.03174	12583.0
267.05194	9702.7
269.07025	32735.7
279.08701	13546.7
281.10526	63404.9
283.08539	14202.1
285.06531	27006.3
295.08566	26270.6
295.12103	17470.8
297.10068	66083.4
304.12292	17377.4
309.27823	8957.2
311.11728	15714.0
313.09564	63137.0
320.11691	22686.6
323.15256	87316.3
323.19543	11049.0
329.28494	25691.2
336.11218	14409.5
339.14783	97034.9
346.16647	10942.9
347.2536	8957.4
347.29633	69791.8
362.16614	11787.6
365.20816	105903.9
365.25684	35435.1
365.30774	161996.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GRC
PEPMASS=365.215027
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -70.0955; sirius atomic difference: -10C, -10H, 2N, 1S); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GRC
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GRC
SCANS=467
ADDUCT=[M+H]+
EXACTMASS=364.207726855469
FORMULA=N/A
SPLASH=splash10-014j-0259000000-f326d3302150ce15b69e
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap Velos
IONIZATION=ESI
CHROMATOGRAPHY=LC
79.08716	19.1
81.16691	9.7
87.15629	18.5
95.19696	11.8
99.16063	34.8
100.08546	108.4
101.25926	43.9
107.02031	5.8
109.16708	28.7
111.24222	20.4
113.13902	56.8
115.12867	21.9
115.80249	6.9
117.08642	3.9
119.18742	29.7
120.97641	42.1
122.0066	11.4
123.00739	144.5
125.19131	17.1
127.14356	47.0
131.07077	26.1
132.87585	29.1
135.01291	19.8
136.11333	20.2
137.16168	64.3
138.00348	18.5
139.15501	38.9
141.04443	5.5
143.25674	7.2
147.10425	7.3
149.15732	7.1
151.0134	7.7
153.09024	93.2
155.11597	33.1
155.96878	8.6
157.11813	33.9
158.24716	14.9
159.17484	15.3
160.01678	5.7
163.27417	46.0
164.05333	13.2
165.07748	61.5
166.21109	11.6
167.13828	35.2
169.18225	89.6
171.29761	3.5
172.93268	26.4
174.23624	36.7
175.17377	8.8
176.26212	6.8
177.14334	116.0
179.18451	72.0
180.21451	4.6
181.18098	49.0
183.20807	20.4
185.24025	22.1
187.101	16.3
189.12976	15.8
190.97638	42.4
192.15408	31.5
193.12799	223.9
195.17676	88.7
197.1647	87.2
199.16595	4.6
200.0368	3.9
201.17117	19.9
203.17279	99.9
205.07755	65.9
206.15558	12.0
207.16537	198.1
208.1405	26.8
209.18536	84.8
211.13565	38.4
212.96631	28.1
215.07584	15.5
217.18719	30.2
219.22433	55.5
220.24197	67.7
221.25504	111.2
223.18234	97.4
223.8602	5.9
225.21158	25.9
227.04507	39.7
231.35724	40.1
232.134	55.0
233.16891	52.2
235.12399	271.4
237.23019	74.9
239.47946	15.1
240.32587	7.5
241.28961	8.4
242.22571	89.0
243.29642	37.9
244.20132	6.2
245.16821	53.3
246.1608	52.8
247.16541	81.7
248.1702	11.0
249.14334	137.6
250.47635	21.5
251.08258	357.9
252.18976	713.0
253.31369	37.1
254.12161	15.4
255.08167	53.7
257.14731	5.9
258.19366	6.1
259.27847	69.5
261.47543	12.7
262.17889	9.0
264.03226	530.5
265.13577	288.8
266.2662	30.7
267.06885	33.0
269.29581	32.5
270.27231	13.9
271.18668	6.5
273.26099	9.1
275.21582	32.1
276.23138	77.2
277.1965	473.6
278.20605	451.1
279.28815	53.5
281.0054	28.2
282.2634	76.7
283.31454	59.9
285.34085	41.6
287.18878	45.5
289.20416	41.5
291.20367	155.0
292.24924	10.9
293.20773	124.5
295.35001	9.4
297.43369	18.6
298.21597	4.6
301.25232	81.8
303.20111	174.3
305.15552	954.6
306.16415	46.2
307.16858	257.8
307.78406	10.9
309.29068	20.1
310.5405	16.8
311.34375	27.6
317.1824	19.5
318.46579	7.0
319.1759	432.4
321.21259	139.4
323.35617	108.6
325.26489	14.9
329.28348	204.0
330.10059	27.2
331.25269	21.2
333.19199	1220.3
334.24829	26.5
335.33224	44.6
337.43887	73.4
346.26938	82.7
347.29068	2380.6
348.19562	100.7
350.27866	3.5
364.41113	180.4
365.21143	2580.0
365.90305	18.5
366.83344	8.5
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GRD
PEPMASS=365.229033
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -70.0815; sirius atomic difference: -8C, -14H, 4N, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GRD
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GRD
SCANS=468
ADDUCT=[M+H]+
EXACTMASS=364.221732533332
FORMULA=N/A
SPLASH=splash10-02tj-4945000000-7e6718f687f14689e39c
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
70.0661	1345.3
71.05005	4624.5
71.08617	10394.6
73.0657	1276.3
74.0973	2135.5
75.37669	1214.3
77.0395	1263.7
78.27662	1108.5
79.05482	32241.4
81.03413	4293.8
81.07043	64889.8
83.04954	11893.6
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85.02898	2170.7
85.06532	186096.4
85.10165	1664.5
86.09696	3032.1
87.04473	2145.2
91.05466	24905.2
93.07032	55543.2
95.04953	10222.7
95.08592	57964.5
96.04496	1964.1
96.08065	1559.4
97.01146	1340.2
97.0397	2580.4
97.06519	18084.4
97.10169	8001.9
99.08084	8520.4
101.05965	3385.0
103.05432	1600.1
105.03332	1209.9
105.04586	1089.4
105.07018	29677.7
107.04907	5499.5
107.08584	101007.4
109.02887	1260.8
109.06501	9224.6
109.10148	32307.6
111.04393	5116.7
111.08086	18976.9
111.11685	3306.2
113.05949	3135.2
113.09644	2016.8
117.07001	7366.9
119.04904	2266.8
119.07776	2658.4
119.08567	41617.4
120.08118	12471.9
121.05767	1337.7
121.06499	13780.5
121.08372	3353.6
121.10129	47981.4
123.04344	1621.1
123.08056	45524.3
123.11697	13214.3
125.09613	11341.2
125.13232	1935.0
126.09899	3224.2
127.07465	1856.2
129.01582	60149.7
129.05444	1611.7
129.06923	4027.3
130.06451	4580.1
131.04907	1804.1
131.08546	13064.0
133.06403	4134.6
133.10123	33558.9
135.08038	16569.6
135.11685	52903.4
137.05963	2326.2
137.07027	3780.6
137.09599	10993.4
137.13283	5861.6
138.05345	1502.7
138.07378	1374.4
139.07428	4998.9
139.11093	5331.3
140.06866	2075.6
142.07741	2113.4
143.06949	1328.8
143.08549	6575.7
144.07962	1698.6
145.0638	2316.1
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147.07909	5501.1
147.11688	18702.5
149.05809	3476.1
149.09607	29056.1
149.13235	28576.3
151.07455	3130.0
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151.14711	3078.6
153.05141	5828.6
153.06903	1316.7
153.08954	3341.9
153.12704	9989.3
154.08325	1683.7
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155.10529	1523.2
157.10107	11678.6
158.05997	8106.5
159.07956	3104.7
159.11678	13328.5
161.09586	9358.8
161.13225	12836.8
163.07411	1942.5
163.11168	10772.3
163.14806	11467.9
165.08931	4502.5
165.12727	27650.1
167.06952	1540.8
167.08324	1783.8
167.10483	1751.2
167.14293	51625.5
169.08476	1461.1
169.09932	3174.8
171.11646	8070.3
173.09485	2994.6
173.13017	5609.7
175.07214	1447.9
175.11215	11377.2
175.14589	5460.4
177.05286	2277.1
177.08894	2248.4
177.12717	8223.0
177.16127	4809.1
179.10403	4205.4
179.14262	6732.7
181.10228	1684.0
181.11992	7570.6
182.08008	2552.5
183.11461	2921.0
185.09544	2028.1
185.12988	6153.5
186.07698	2227.5
187.10983	2411.4
187.14676	3497.9
189.1087	1396.5
189.12711	7474.5
189.16127	3693.1
191.14276	13611.0
191.17793	1451.8
193.12236	9140.0
193.15666	1338.7
193.19582	1532.8
195.09767	3024.1
195.13766	10937.0
197.13019	1617.7
199.10913	1456.0
199.14546	2759.4
201.16008	3798.0
203.10457	1286.1
203.13982	5253.7
203.17792	2718.0
205.11772	1933.5
205.15587	2756.7
206.11394	3760.5
206.13385	2875.7
206.1516	2316.3
207.13486	4044.7
209.11282	1677.5
211.09132	1404.7
213.15961	1493.5
215.14035	2464.9
215.17628	1689.9
217.1227	2309.7
217.14224	14110.9
217.19476	15939.7
219.17218	2547.5
221.1496	2341.5
223.12959	2989.2
227.17488	9698.8
231.17117	2014.4
233.15022	1818.4
233.18578	2721.4
234.10727	2199.1
235.16599	1847.9
235.2011	19190.9
237.16306	2089.4
245.18486	131650.0
245.22536	3971.5
252.11516	37418.5
252.14294	2876.1
255.17067	2913.2
258.43698	1337.0
259.16122	24375.6
259.19446	3645.4
259.20404	3725.1
260.103	2359.1
261.17896	9548.1
263.19452	158637.5
263.23871	4711.6
265.22638	1539.0
266.13	8672.6
267.10654	4892.5
273.17838	9083.7
273.21191	2906.2
273.25177	2330.6
277.12793	2899.2
281.11911	24361.9
281.15161	3184.5
283.23618	2275.4
287.19437	1700.8
289.13806	1318.5
291.18799	9989.9
291.26041	1788.9
301.21066	1488.7
301.24442	12312.7
303.26028	15552.1
305.24091	2737.9
309.28458	2262.3
311.22803	4331.2
319.13724	2460.6
319.254	42373.9
319.29538	4848.6
323.13153	2333.9
323.16574	1739.5
329.23792	69981.7
329.28119	8275.7
333.46954	1485.7
347.12878	2630.5
347.2023	6154.7
347.24701	118260.8
347.29404	14503.9
347.31638	5351.7
365.13138	4354.2
365.18219	91952.4
365.21841	183290.6
365.26669	30636.4
365.28799	24015.0
365.34778	13002.6
365.38315	2612.5
382.12656	1506.3
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GRE
PEPMASS=365.230133
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -70.0804; sirius atomic difference: -5C, -10H); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GRE
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GRE
SCANS=469
ADDUCT=[M+H]+
EXACTMASS=364.222833056641
FORMULA=N/A
SPLASH=splash10-014j-8914000000-f831135602103ffcbc36
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
55.01824	3451.0
55.05469	13399.2
56.93616	922.9
57.03395	7084.6
57.0703	38727.2
58.01429	954.0
59.08004	938.6
67.05083	2055.8
67.05451	42948.6
67.57367	1134.5
69.03367	1947.0
69.07015	25294.7
71.04926	6167.6
71.08572	20415.8
79.05432	13332.4
81.03353	2336.3
81.06996	59707.2
83.0492	3751.3
83.08557	21835.3
85.0648	8033.4
85.10136	3515.4
91.05403	11396.6
93.06985	34058.9
95.04912	6357.3
95.08542	56624.6
97.06469	9929.1
97.10107	12176.3
99.08051	7890.4
101.05983	1291.5
101.09652	1066.6
105.06977	14359.4
107.04864	2533.4
107.0854	30130.6
108.23993	1175.2
108.43847	1114.7
109.06492	3898.0
109.10107	31491.0
111.08038	8210.1
111.11678	3613.5
113.0593	2127.6
113.0958	2648.8
117.06972	4165.0
119.08534	14539.4
121.06503	1636.1
121.1011	32178.2
123.08028	3343.8
123.11667	11439.7
125.09602	4204.8
127.07516	3563.1
127.11156	11786.3
129.06993	1687.7
130.36215	1207.7
131.08534	10740.8
133.101	14596.3
135.08	3340.3
135.11664	32392.9
135.67105	1200.9
137.09576	4770.1
137.13237	4395.1
139.11179	5048.5
141.12729	9033.2
143.08553	1611.6
145.10088	11174.0
147.05702	2842.1
147.08008	1917.9
147.11673	12141.7
149.09593	3316.1
149.13229	15108.4
149.36971	1148.9
151.11166	4197.3
151.14771	2940.5
153.09084	1157.5
153.12759	7509.7
157.10139	4469.2
159.08144	1373.1
159.11653	6154.5
161.09605	1134.8
161.13287	7454.3
163.11147	4812.6
163.14799	5028.2
165.12753	2935.2
167.14268	3609.2
171.11626	4217.6
173.11888	1515.8
173.13217	7066.7
175.11151	4044.4
175.14783	3480.2
177.12616	1610.8
177.16364	4178.2
179.10637	3826.8
179.14313	3649.2
181.12227	2560.3
181.15842	1940.9
183.11629	1605.3
187.14787	2244.1
189.12708	3288.1
189.16333	3711.7
191.14328	3168.0
191.17931	4468.0
193.12227	5094.7
193.15851	3390.0
195.13713	2057.2
195.17455	1984.3
203.12746	1814.9
205.15851	3330.0
205.1942	1536.1
207.13763	2765.4
207.1743	3875.7
213.16418	1422.0
217.14352	3797.4
217.19489	2108.0
221.18907	5911.8
223.1683	1296.7
227.17877	1630.4
227.78551	1440.7
231.15941	3904.7
235.1696	2810.0
235.20573	2620.5
237.18239	1347.2
245.18962	4846.7
249.18457	3424.6
263.20013	2140.6
265.1405	1740.5
273.18289	6586.7
275.20065	3423.0
291.19531	9221.0
311.27408	2519.4
319.29904	3117.9
329.28329	11297.6
333.02728	2443.7
347.22684	1697.8
347.29391	54656.3
365.22977	129623.4
365.30209	39833.5
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GRF
PEPMASS=365.2296
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -70.0809; sirius atomic difference: -5C, -10H); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GRF
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GRF
SCANS=470
ADDUCT=[M+H]+
EXACTMASS=364.2223
FORMULA=N/A
SPLASH=splash10-014i-3923000000-ee466aa4e9e8d8058f4d
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
70.06565	1449.0
71.04982	7555.0
71.08624	13116.8
72.08156	1981.2
73.06543	1078.0
74.9684	909.1
79.05482	18496.7
80.57626	1076.2
81.02446	951.7
81.0341	5678.8
81.07048	44570.6
83.04969	4797.1
83.08614	11338.3
84.08132	4336.7
84.81536	1031.9
85.02897	2602.2
85.06528	8062.5
87.04446	2132.0
87.41387	1086.4
88.04018	2371.3
90.3448	968.5
91.0547	19130.7
93.0704	28588.8
94.07381	1317.6
95.04961	18584.9
95.08601	46073.8
96.08949	1329.9
97.02893	1442.2
97.06526	10700.1
97.10167	12388.0
99.04447	4025.6
99.08078	12614.8
101.06025	2542.1
103.03981	2293.5
103.07571	2152.0
105.07031	22590.0
107.04935	6503.9
107.08593	36418.4
108.08875	1199.7
109.02853	4558.9
109.06523	16815.8
109.10155	28948.1
111.04417	1565.0
111.08076	13480.2
111.11732	3602.3
113.05964	2282.9
113.09644	2368.0
117.0702	7758.7
118.06536	1289.6
119.0491	1543.6
119.08579	27629.4
120.08116	2564.0
121.06502	12172.1
121.09322	2307.5
121.10139	28219.9
122.10563	1433.3
123.04418	3085.3
123.08072	22899.0
123.117	11118.7
125.05976	2349.4
125.09631	33733.7
126.10003	2734.0
127.07569	3909.2
127.11208	7843.2
128.06268	1167.2
129.06984	5720.1
130.06628	1147.8
131.08562	13493.0
133.06483	5905.7
133.10138	20180.3
134.09651	1452.9
135.04364	1521.0
135.08047	15584.1
135.1169	12877.8
136.07523	2439.7
136.08458	2751.6
137.06027	2825.9
137.09628	8678.6
137.13246	2994.3
139.07516	3527.6
139.11183	17885.7
140.07045	1684.7
141.01569	2509.8
141.06941	1267.3
141.09087	2088.7
143.07083	1822.9
143.08569	7976.3
143.10652	1433.0
145.06529	1882.0
145.09058	1813.8
145.10117	16526.1
147.0807	7748.6
147.11687	23198.7
149.09621	8922.0
149.13274	9934.4
151.07512	7058.4
151.11191	9317.5
153.09117	5690.8
153.12758	5050.4
155.08565	3303.4
155.10675	2152.9
157.10124	10832.4
159.08063	3205.4
159.11694	14407.6
161.05972	1299.4
161.09601	7435.3
161.13297	9066.3
162.0912	1225.9
163.07428	1494.5
163.11162	6839.4
163.14832	3465.1
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165.09108	15705.0
165.1274	7177.1
167.1064	5689.5
167.14317	1720.9
169.08733	1463.9
169.10135	4773.5
170.04504	1398.4
171.08031	1926.1
171.11659	10127.3
172.08795	1607.8
173.09653	5651.7
173.13252	9535.4
175.07603	1285.5
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177.09116	2456.8
177.12715	5542.8
177.16417	3060.2
179.10736	5858.2
179.14288	3153.9
181.10136	1554.0
181.12161	4195.6
182.08133	4271.9
183.06436	1189.9
183.11717	4850.0
183.13799	1632.0
184.07623	4245.0
185.09854	2166.1
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185.13271	7316.9
187.11177	4768.8
187.14848	6058.7
189.09178	1475.9
189.11197	4003.0
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190.11493	1632.7
191.10652	3120.9
191.14297	4364.2
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193.12224	9296.8
193.1595	1316.2
195.1012	1893.8
195.11728	4010.8
197.08037	2175.7
197.13217	5724.7
199.11275	2529.3
199.13252	3059.5
199.14799	3178.4
201.12679	3371.4
201.16409	4131.7
203.10631	2154.3
203.14429	5270.0
203.17923	3339.7
205.15892	3019.9
206.15277	2106.0
207.10098	1652.5
207.119	2616.2
207.13792	7506.3
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209.13284	2922.3
210.09067	1340.7
211.09586	3316.9
211.14906	2567.8
213.12762	2659.0
213.16382	4074.7
215.17989	2557.9
217.12241	3125.4
219.11812	1742.5
219.13875	2322.8
220.1702	1810.8
221.15326	2715.1
223.13129	2790.4
223.14992	2063.0
223.16852	1579.9
225.16391	4442.4
227.14211	2245.9
229.1581	1903.2
231.13802	1557.8
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233.15268	2087.7
234.1483	2194.5
235.16931	1797.0
235.20596	1435.5
237.16403	2652.0
239.18127	1675.8
241.15833	1763.8
241.19478	1494.7
243.17387	3800.2
245.18884	5237.1
247.16882	2638.4
247.20546	2571.3
249.10974	19696.6
249.13155	1836.5
249.18555	2376.2
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253.15808	2744.8
255.17494	2028.3
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261.18469	2593.6
262.19363	1245.4
263.16388	1768.1
263.20065	4735.5
266.14417	3648.6
269.10785	1751.4
269.19147	1736.1
273.18546	4618.7
277.22107	1610.5
283.16504	1252.6
283.20483	2996.9
283.23694	1319.8
284.19257	1936.1
287.20154	1718.1
287.23535	1639.6
291.19415	10442.2
297.10123	1693.2
301.18628	1406.1
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301.25009	2343.2
303.19534	1913.0
303.23056	3705.9
305.21103	1391.7
311.20038	4010.1
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319.22974	7950.1
319.26166	1594.8
321.20358	1922.3
329.21036	12625.5
329.24734	19326.1
329.28403	2440.2
330.19641	1294.4
347.14529	1680.9
347.22049	19696.0
347.25797	13967.6
347.29431	3742.9
365.19312	17798.6
365.22867	104612.2
365.2717	80659.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GRG
PEPMASS=365.229706
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -70.0808; sirius atomic difference: -5C, -10H); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GRG
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GRG
SCANS=471
ADDUCT=[M+H]+
EXACTMASS=364.222405810547
FORMULA=N/A
SPLASH=splash10-014i-6509000000-7a77c8facba982c380cc
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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55.01815	1044.7
55.0546	5466.6
57.03389	2004.6
57.0677	1979.4
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91.05415	4816.4
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101.39792	999.8
102.5442	1163.4
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131.0854	4163.2
133.10057	6282.3
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137.13249	5701.5
141.12718	4099.8
143.08614	1852.9
145.1012	4522.7
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157.10094	2165.4
158.60387	1221.6
159.11642	2847.6
161.13213	4808.1
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165.12724	3747.6
167.14279	3343.9
171.11633	2098.0
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175.14777	2654.7
177.12717	1634.5
177.16261	1352.5
181.15895	7485.2
185.13266	1357.6
185.15369	1783.6
187.14845	1676.6
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201.1474	3504.0
207.17233	2539.1
221.1904	2074.5
231.15787	2142.6
235.16948	1934.1
239.12476	2630.3
263.19965	1761.4
277.21686	1805.5
281.04233	12103.7
319.22589	2799.2
319.29977	2127.7
323.05182	3910.4
329.28284	4267.6
337.06723	3536.3
347.25333	2096.5
347.29401	27918.1
350.03946	75956.4
365.06287	113734.3
365.22916	105120.1
365.26569	7813.5
365.298	17802.9
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GRH
PEPMASS=365.22995
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -70.0806; sirius atomic difference: -5C, -10H); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GRH
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GRH
SCANS=472
ADDUCT=[M+H]+
EXACTMASS=364.222649951172
FORMULA=N/A
SPLASH=splash10-01b9-3924000000-52f22e4651158dad539b
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Orbitrap Exploris 120
IONIZATION=ESI
CHROMATOGRAPHY=LC
50.63762	383.2
55.01789	1529.2
55.05426	6149.0
57.03355	3411.6
57.06989	8237.2
59.04915	4186.7
59.0605	402.7
60.05254	471.2
61.94758	382.6
64.34302	373.6
64.94305	358.4
65.21301	367.7
67.05422	8249.0
68.05753	447.9
69.03349	2653.7
69.04476	448.9
69.06989	25553.6
70.07321	727.8
71.04916	3720.6
71.08552	4989.2
71.6799	407.3
73.02843	388.9
73.06483	2071.3
75.04408	461.4
79.05423	3171.0
81.0335	770.5
81.06833	725.4
81.06988	19541.5
82.07317	497.9
83.04916	3797.0
83.08553	20438.5
83.08715	700.1
83.85722	464.3
84.43982	376.5
85.02836	3142.9
85.06478	10205.7
85.10115	6669.3
87.04408	1274.2
87.08048	521.2
87.41399	443.5
89.0597	2076.1
89.53997	412.8
90.06303	1054.7
91.05415	1933.1
91.064	447.1
93.06985	10300.3
94.6323	380.0
95.0491	3492.1
95.08549	36492.5
96.08887	1351.2
97.06274	540.8
97.06475	14323.6
97.10115	12763.6
97.10304	861.7
98.06816	1940.2
98.50181	377.7
99.04401	8147.4
99.08042	6919.4
100.04736	1082.8
100.08368	483.4
101.05964	6599.3
101.09596	525.4
102.06303	917.3
102.86987	379.0
105.06985	3741.1
107.04903	1129.5
107.08547	17166.5
107.22095	463.3
108.08868	457.6
109.06475	9658.3
109.10112	47634.6
110.10447	1132.1
111.04399	6626.5
111.08038	8349.3
111.11678	7550.8
112.04739	468.6
112.08375	487.7
113.05965	9478.9
113.09603	6787.2
114.06309	1301.1
115.03894	1848.1
115.07533	4798.7
115.21334	388.1
116.0786	640.3
117.06979	901.3
119.08547	10504.1
121.06232	596.8
121.06477	1895.7
121.10113	24454.9
122.07253	557.0
122.10449	951.1
123.0416	2943.1
123.04401	841.4
123.08039	33190.5
123.08338	610.1
123.11442	441.0
123.11677	25806.6
124.08376	1169.6
124.12021	794.8
125.05974	3964.7
125.09605	11981.6
125.13233	1910.8
127.0754	3516.4
127.11166	4236.9
129.05458	822.6
129.09099	1248.7
131.05247	1637.8
131.07019	1356.1
131.08545	2735.1
132.07353	516.2
133.06479	903.3
133.08578	506.7
133.10117	10039.2
134.0894	562.0
135.08041	4765.1
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136.0836	551.0
136.11986	483.5
137.05696	806.9
137.05997	2238.1
137.09605	14627.7
137.09935	570.9
137.12906	837.9
137.13243	17966.9
139.07532	5496.7
139.11172	5485.4
139.14809	518.8
141.05464	706.1
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143.07033	905.9
143.08542	1616.0
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145.04962	925.4
145.10114	4902.4
147.08046	1718.5
147.11679	8457.6
149.02303	544.4
149.05983	800.0
149.09605	5136.8
149.13249	13483.3
149.13641	482.9
151.07532	3429.7
151.11169	6607.4
151.14809	10153.1
152.07077	486.6
152.19264	444.7
153.05495	1036.3
153.08725	762.9
153.09094	4896.4
153.12733	2246.4
154.0943	524.6
155.07039	597.6
155.1066	3701.9
156.11	518.4
157.08585	960.6
157.10114	2853.0
159.06508	605.8
159.08046	929.9
159.11681	5528.0
160.06877	474.4
161.09598	2401.9
161.13239	7246.7
163.07524	1259.6
163.11185	4850.2
163.14815	6313.2
164.11464	395.2
165.09125	3343.5
165.12752	5192.8
165.1638	2827.6
167.07062	996.1
167.10664	2624.4
167.14296	2382.1
167.72787	368.6
169.08583	2971.2
169.10124	493.7
169.12231	846.6
171.08015	483.2
171.11681	2863.3
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173.13237	4398.7
175.07545	516.7
175.11169	4502.4
175.14827	3864.9
177.09123	658.0
177.12738	4212.1
177.16383	4965.1
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179.1068	4511.7
179.14313	3521.3
179.17966	761.0
181.08643	755.7
181.10114	443.5
181.12233	3991.7
181.15869	819.8
183.10162	968.9
183.11694	1233.1
183.13806	1783.3
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185.13257	2710.9
187.11177	1871.5
187.14818	2729.4
188.22401	461.5
189.09116	1136.3
189.1274	2296.2
189.16373	4456.4
191.10645	1729.1
191.14302	2023.6
191.1795	3931.8
193.04781	358.1
193.08319	4458.9
193.12239	4137.6
193.15881	2479.0
193.19516	1102.0
195.10129	791.1
195.11684	697.3
195.13802	2677.9
195.17419	726.4
195.34369	363.9
197.09607	510.1
197.13266	875.8
197.15346	444.6
199.07454	468.7
199.11169	719.5
199.14819	1688.2
201.09114	1111.5
201.12756	1331.7
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202.0717	610.7
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203.08105	1099.4
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207.13805	1938.3
207.17458	1491.7
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209.13237	1114.9
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211.14821	701.7
211.16956	499.2
213.09135	467.9
213.12743	1056.1
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215.14296	1106.2
215.17928	1294.0
217.12222	715.8
217.15871	1815.0
217.19514	876.0
219.09993	666.4
219.1377	1604.8
219.16826	425.5
219.17412	2358.1
219.21062	503.6
221.11534	1730.2
221.15361	2275.7
221.18994	1006.0
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223.13316	1038.0
223.14818	685.2
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225.12721	1170.9
225.14847	1587.7
225.164	651.2
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227.17952	716.6
229.12231	1127.0
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231.10182	713.2
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231.21071	1551.4
233.13167	466.6
233.15358	775.3
233.19006	521.2
233.22635	1061.1
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235.14789	684.2
235.16908	2016.3
235.20584	934.5
237.11002	481.9
237.14824	962.6
237.16371	662.5
237.18477	1117.6
238.07091	462.2
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241.19522	1108.8
243.10127	462.8
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243.17438	573.9
243.21062	438.1
245.117	520.9
245.15347	1092.8
245.19011	696.1
245.2262	810.0
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247.13113	479.4
247.16875	660.6
249.11061	524.4
249.12675	575.3
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249.22115	996.7
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255.17432	701.9
255.21082	551.7
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261.22116	462.4
263.1254	458.5
263.16364	664.4
263.19989	1491.1
263.23688	658.9
265.10483	476.8
265.14105	598.6
265.15894	583.9
269.11731	516.8
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277.21613	7296.8
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283.13321	544.5
283.16953	928.3
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287.12735	819.5
287.16382	609.6
287.17926	549.1
287.20096	1136.6
287.23676	1742.1
287.27313	651.4
289.17929	604.8
289.25262	1635.1
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291.15741	1321.4
291.17416	697.7
291.19519	1318.1
291.2309	1627.6
291.26752	627.5
297.18533	749.0
297.25784	434.3
301.18008	1158.0
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301.21637	1646.7
301.25275	1373.6
301.2886	615.1
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305.155	615.4
305.17365	2130.3
305.18951	557.0
305.21088	1950.1
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305.28384	1649.8
307.11548	978.0
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307.16953	654.7
307.18936	1084.1
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307.26294	2449.2
309.24237	3461.0
311.20102	942.0
311.23746	603.8
315.19556	868.4
315.23196	3276.4
315.26846	886.9
316.19901	667.8
318.46774	390.1
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319.18878	1174.5
319.20651	497.6
319.22607	814.3
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319.29956	3303.1
323.20117	894.1
323.29449	1394.5
329.17468	1140.1
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329.24762	4584.5
329.28427	1858.9
333.16968	576.1
333.18539	750.6
333.20605	1775.4
333.2312	611.4
333.24268	7160.5
333.27884	8841.8
337.21637	491.3
337.31033	1041.2
347.14795	658.5
347.18451	1769.9
347.20081	2298.3
347.22141	3374.9
347.23654	1389.7
347.25803	9629.1
347.29477	7725.3
348.26166	979.4
348.28879	542.8
349.27399	825.5
365.12088	1810.0
365.13492	953.5
365.14127	620.9
365.15717	13727.1
365.1734	2334.2
365.1937	27524.7
365.21078	8674.1
365.23001	62654.3
365.24677	3317.0
365.26675	22086.2
365.28021	669.5
365.3049	12698.8
365.34155	1077.8
366.16034	579.6
366.19797	619.6
366.23297	1628.5
366.27066	455.8
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GRI
PEPMASS=365.2301
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -70.0804; sirius atomic difference: -7C, -8H); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GRI
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GRI
SCANS=473
ADDUCT=[M+H]+
EXACTMASS=364.2228
FORMULA=N/A
SPLASH=splash10-014i-2913000000-3568d434df627bb9648e
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
70.06577	4505.3
71.04981	7815.0
71.08618	12140.1
72.08143	2521.4
74.09702	1356.0
79.05476	13303.6
81.034	5148.5
81.07047	50352.2
83.04968	5617.9
83.08614	16712.3
83.79446	1269.7
84.47055	1034.0
84.96048	3096.3
85.02901	4821.8
85.06543	11364.4
86.09701	4002.5
91.05473	14190.7
93.07037	33315.7
94.07357	1524.1
95.01317	1265.2
95.0497	8694.5
95.086	62056.9
96.08926	2360.7
97.06518	9208.2
97.10164	10668.0
98.06035	3215.6
98.98458	2867.3
99.04446	9724.1
99.08076	10505.0
101.06008	1536.2
103.03933	1880.4
103.05473	2518.2
105.03395	1243.8
105.07027	22121.8
107.04932	2000.3
107.08592	46652.6
108.08972	1578.6
109.06524	16889.7
109.09406	1892.2
109.1015	34853.1
110.06034	1624.0
111.04472	1891.5
111.0807	21241.0
111.11712	5381.4
113.06003	3300.1
113.09615	3249.9
117.07037	4137.4
119.08569	25946.3
120.04457	2843.7
120.08091	2088.3
121.06517	10648.9
121.10141	42095.8
122.06024	1429.6
122.10508	1692.6
123.08075	20938.2
123.11705	18300.7
123.12508	1717.3
125.05975	3181.4
125.09624	52419.9
125.13303	1646.1
127.0757	3562.9
127.11189	3342.5
128.06296	1589.0
129.07005	4021.8
130.06546	2627.3
131.08556	10616.4
133.06488	2848.8
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134.10503	1880.5
135.08046	15931.4
135.11685	19499.0
136.04008	1591.9
136.07549	2097.9
137.05995	2664.9
137.09607	10173.9
137.13264	8506.7
139.07553	3689.8
139.11168	38941.8
140.03413	3443.9
140.07063	4044.3
141.05486	1430.1
141.09106	10644.0
141.12743	1304.7
143.03429	2459.5
143.08594	7542.3
143.22215	1246.7
144.04445	2656.7
144.0807	2925.7
145.10097	14683.1
146.06021	4179.8
147.08023	4765.1
147.11676	10798.5
148.12111	1364.0
149.09608	9158.7
149.13254	14670.7
150.09164	1814.7
151.07552	2053.0
151.11205	11418.0
151.14821	4776.4
152.07062	2385.5
153.0545	1911.0
153.09033	1753.2
153.12715	2896.4
155.07124	1425.0
155.08592	1557.5
155.10664	2094.6
156.08165	1347.4
156.09383	1437.5
157.10112	8566.6
159.0804	2757.4
159.11705	12008.7
160.12181	1483.3
161.09625	9905.3
161.13246	12993.5
163.11115	6112.5
163.14813	9450.2
165.09135	2320.0
165.12758	3730.1
166.08626	7102.2
167.07248	1797.0
167.08525	1526.8
167.10678	12936.1
168.08041	2797.3
169.08734	1617.2
169.10107	2800.9
171.11703	6678.9
172.07625	1418.2
173.09602	4094.1
173.13261	14830.2
174.09091	1315.0
175.07611	1382.4
175.112	5470.5
175.13371	1838.4
175.14749	6389.3
177.12744	12904.2
177.16399	3686.7
178.03279	5407.6
178.13075	2256.0
179.06911	1373.2
179.10655	5318.1
179.14336	2429.3
181.08633	1442.1
181.10072	1845.7
182.08125	13438.0
182.09637	3305.4
183.11699	3124.3
184.07597	7264.4
185.11726	52586.9
185.13223	5444.3
187.11128	2964.1
187.14799	4729.9
189.12704	7724.7
189.16415	2529.0
190.0332	2048.1
190.04956	2832.7
190.1588	4373.2
191.10672	2250.0
191.14346	4232.5
191.17967	4578.2
193.12242	5036.0
193.16026	1561.0
195.13869	1974.5
196.07607	1909.7
197.13203	2956.1
199.11266	1602.4
199.14879	3748.7
201.06609	1567.3
201.12791	3171.2
201.16347	2900.3
203.14328	3410.0
203.17996	2637.7
205.12158	1463.9
205.15912	2420.7
206.15425	3259.4
207.13811	2701.7
209.13269	2574.2
210.09052	6801.9
211.14822	3550.8
213.12785	1452.9
213.16338	2646.7
215.17929	2541.6
217.10858	1590.5
217.19487	1295.4
218.07939	3823.5
219.17328	1329.5
219.21088	2356.1
220.13388	6915.3
222.02158	1952.5
222.14864	3806.0
225.16347	1578.3
227.14383	1425.8
231.17389	2630.9
235.12987	1483.3
236.07191	1462.1
236.10739	1818.6
239.18001	1153.3
245.19086	1905.5
247.24248	3431.2
249.18446	3322.8
252.15932	1718.9
253.13507	1663.0
255.17502	1842.2
259.16965	2625.2
265.25128	1955.7
271.24197	2505.6
273.18613	6194.5
275.86484	2166.4
281.09222	1600.2
291.19479	1994.7
301.09607	1764.1
319.10721	3964.3
319.142	1374.0
319.23502	1324.8
323.13913	3453.1
324.15628	5829.0
329.21002	2389.8
329.24518	2953.5
329.28375	8605.8
337.24884	1314.7
347.13925	10019.6
347.17978	1956.8
347.22263	3142.7
347.25626	5652.1
347.29419	19592.8
365.0993	5987.4
365.14868	44127.2
365.19312	5822.0
365.22943	154336.4
365.26675	89050.5
381.08282	1231.6
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GRJ
PEPMASS=365.231171
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -70.0793; sirius atomic difference: -5C, -10H; buddy atomic difference: -5C, -10H); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GRJ
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GRJ
SCANS=474
ADDUCT=[M+H]+
EXACTMASS=364.223870654297
FORMULA=N/A
SPLASH=splash10-014i-6923000000-93165e31f35f45784f7a
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
55.01833	10982.6
55.05472	16677.1
57.03392	10240.5
57.06775	2028.3
57.07035	26966.3
64.95905	959.8
67.05455	39758.6
69.03376	4075.9
69.07019	16925.4
69.20591	1089.5
71.04935	18151.8
71.08579	16982.6
73.30372	1112.6
79.05438	28186.9
81.03359	5388.8
81.07001	60519.7
83.04918	9727.8
83.0857	15749.0
85.02821	2647.2
85.06497	10124.4
85.10121	2750.2
91.05415	18417.7
93.06988	37143.7
95.04908	10596.1
95.08549	56165.1
97.06475	18843.3
97.10111	12734.3
99.04434	2035.0
99.08044	14030.3
105.07005	18775.4
105.07668	2356.7
107.04915	15560.0
107.08556	26520.9
109.02846	2148.0
109.06469	8661.5
109.10114	27551.5
111.04406	5202.7
111.08037	12563.4
113.05988	3294.6
113.09555	2211.5
117.06978	11814.9
119.08547	31379.8
121.06461	5376.4
121.0723	1284.2
121.09258	1650.1
121.10115	30014.7
123.04392	2488.0
123.08054	8430.4
123.11679	8827.9
124.54059	1379.8
125.05995	1441.5
125.09611	13806.7
127.11169	7472.7
129.06949	6290.0
131.08543	15470.9
133.06474	2587.4
133.10106	21080.4
134.10219	1209.3
135.0804	13692.8
135.11655	18745.1
137.0594	1541.5
137.09627	14477.1
137.13242	2890.8
139.11157	4755.1
141.12695	2854.0
143.08562	7775.3
145.10107	15527.6
147.0804	8863.4
147.11684	19177.8
149.09634	9817.2
149.13243	7728.7
149.97234	1445.0
151.07529	1366.6
151.11165	9264.4
151.14848	1777.5
153.09109	5384.6
153.1273	2875.2
155.14273	2499.0
157.10127	10338.8
159.08031	2742.3
159.11671	9184.1
161.09625	9363.6
161.13228	7749.3
163.11148	18337.9
163.14795	3373.7
165.09105	6640.0
165.12694	5631.0
165.16325	2135.4
167.10661	1637.8
167.1429	4848.2
169.15871	5133.7
171.10385	1913.8
171.11647	9220.5
173.09547	3475.7
173.1324	10659.7
175.11211	12908.7
175.14799	7929.6
177.12743	7690.8
177.16313	2568.8
179.10648	4638.1
179.14282	2075.2
181.10046	1737.9
183.11729	2252.6
183.1739	3594.3
185.13199	6729.4
187.11142	1332.6
187.14801	6218.7
189.09079	1880.4
189.11186	2907.5
189.12723	6874.8
189.16391	4378.7
191.10576	1831.0
191.14413	2532.5
193.12178	7342.5
193.15826	2761.0
195.09959	1958.8
195.11647	2739.7
195.1386	1305.7
197.11697	2187.8
199.11159	3066.3
199.14799	3794.5
201.16322	2554.2
203.14301	2975.0
205.12289	1706.8
205.15875	1335.7
207.09909	3924.7
207.13797	1631.3
207.17502	2168.2
209.11522	1706.5
209.15404	2336.9
211.1497	1560.6
211.16942	1851.5
213.16374	3089.8
217.19534	2884.4
219.17596	1472.0
223.16876	2476.7
227.1797	5378.4
231.17529	1913.8
235.20554	1412.4
237.1647	1581.1
239.12511	4926.8
245.19017	16681.7
247.20465	1598.1
255.0905	5045.3
255.17424	4688.6
257.06992	2459.6
263.20068	11724.8
265.13834	1419.4
273.10123	2196.5
273.18481	43913.7
273.21439	2311.5
291.19516	40222.0
306.69617	1492.8
309.20615	6071.3
311.27359	4146.7
329.28439	7143.1
347.22076	5846.2
347.2937	20793.6
365.23038	191158.1
365.30481	6482.8
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GRK
PEPMASS=365.2306
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -70.0799); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GRK
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GRK
SCANS=475
ADDUCT=[M+H]+
EXACTMASS=364.2233
FORMULA=N/A
SPLASH=splash10-014i-7509000000-ba5c87c7555b7489c784
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
51.48272	843.1
55.05466	982.3
57.07027	2589.6
61.34721	859.2
67.0546	2657.9
69.07015	2736.6
71.04964	914.4
71.08569	1606.9
76.07685	985.1
79.05471	1361.4
81.06998	5426.8
83.08562	2209.9
85.06483	1248.1
93.06998	2331.7
95.08545	3451.7
97.10087	1893.5
105.07055	1122.5
106.85711	1113.9
107.08561	2991.8
109.06534	1370.5
109.10138	2336.3
119.08532	1522.5
121.05014	980.0
121.10092	3220.1
135.11687	1870.6
145.1006	1156.2
151.11182	1163.4
171.11673	1355.4
184.12454	1194.0
185.14854	1038.0
211.41306	1062.5
326.70532	1160.0
329.28159	1477.1
347.29379	3424.9
365.13757	2517.6
365.19046	2580.1
365.22998	26804.3
365.30368	1873.1
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GRL
PEPMASS=365.231262
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -70.0792; sirius atomic difference: -5C, -10H; buddy atomic difference: -5C, -10H); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GRL
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GRL
SCANS=476
ADDUCT=[M+H]+
EXACTMASS=364.22396220703104
FORMULA=N/A
SPLASH=splash10-014i-1695000000-cdab98c9870d536bb247
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
54.89193	301.2
54.95108	282.9
59.20853	300.9
69.07008	518.0
69.5138	325.3
71.08599	671.1
72.04953	332.3
77.38697	310.3
81.06942	1496.1
81.93024	324.7
83.04938	318.0
83.08556	1197.0
84.21107	302.5
85.06489	1126.2
85.10069	339.2
89.05928	1420.9
91.38856	332.0
93.06971	770.8
95.049	1140.6
95.08496	2935.5
97.06467	567.8
97.10096	957.0
99.08044	666.3
100.91633	315.2
102.04661	341.2
107.08506	1607.0
109.06474	571.5
109.10069	3217.5
111.04388	415.3
111.08026	1016.6
111.11644	616.9
113.05952	691.5
113.09538	339.6
115.40767	349.9
115.97746	376.8
116.03664	320.0
117.05434	418.1
119.08495	1792.5
121.06474	420.0
121.10076	1651.8
123.07996	1160.2
123.11646	4514.0
125.05913	618.5
125.09554	405.2
127.075	4506.4
127.11217	351.7
131.08537	661.9
133.08655	570.4
133.10094	1259.6
135.08031	1113.6
135.11664	2168.6
137.09575	597.5
137.13261	1277.3
139.07491	2686.9
139.11107	929.3
139.28909	312.5
141.05438	605.3
145.10115	985.8
147.11674	1832.0
149.09602	830.9
149.13191	1991.9
151.07478	743.3
151.1116	598.9
151.14772	335.5
153.09052	1195.1
153.12794	358.4
155.0697	1065.9
155.10658	605.3
157.08505	334.8
157.10077	1088.6
159.11626	1881.4
161.09627	820.7
161.132	1682.7
163.07509	937.3
163.11125	1380.9
163.14787	1611.2
165.09102	777.6
165.1268	588.9
167.06955	550.8
167.10664	663.5
171.08104	355.8
171.10106	1178.8
171.11658	1118.5
173.08064	562.3
173.13164	2322.0
175.11066	1311.5
175.14799	2613.3
177.09071	924.4
177.12657	1576.2
177.16376	624.3
179.10625	1099.8
179.14282	1047.6
181.0865	511.1
181.12253	698.4
183.10277	351.3
183.11679	586.8
185.09563	3111.1
185.133	378.6
187.11185	535.1
187.14839	1555.1
189.09091	531.1
189.16389	1047.8
191.10622	1122.5
191.14244	1924.8
191.17941	720.3
193.12155	1218.0
193.1582	1201.0
195.10094	2664.8
195.13736	790.2
197.13078	614.8
199.11163	963.0
199.14766	819.2
201.12703	703.3
201.16312	925.2
203.10564	553.4
203.14204	935.3
203.17935	608.3
205.12141	517.8
205.15788	1169.3
206.82529	343.1
207.13779	997.6
209.13298	417.1
209.1534	1129.8
211.14734	1388.8
213.12727	711.3
213.16394	1589.3
214.48457	375.3
215.14232	793.8
217.12212	623.3
217.15848	1176.4
219.13739	14494.4
220.14394	1805.7
221.11618	561.1
221.15231	2859.8
225.1097	417.8
225.12837	664.5
227.10654	638.3
227.14186	417.6
227.17923	2553.7
229.15654	1376.2
231.1371	802.7
231.17297	1578.1
233.15309	1856.8
235.16826	726.1
235.20392	363.6
237.16341	843.5
239.14304	579.6
241.12177	1006.5
241.15829	550.8
241.19435	850.2
243.1745	719.8
245.15401	490.2
245.18959	2467.8
247.16852	379.7
249.18492	805.2
251.17946	2266.6
253.19496	805.6
255.17368	21797.7
257.15323	437.2
261.1842	1302.4
263.19934	969.0
267.17233	332.2
269.18958	5235.6
271.20493	420.8
273.18411	21018.0
279.17386	663.4
283.17041	563.1
287.19998	11704.7
291.19403	2496.8
297.1839	5241.9
301.21527	1159.6
305.2128	1761.3
311.20148	405.4
315.19437	9424.8
319.22623	997.3
319.25974	518.8
329.2106	10655.4
329.24408	989.0
329.28308	741.8
333.20541	3766.5
342.63159	396.8
345.32211	349.0
347.22122	12982.2
347.25598	869.5
347.29343	927.5
364.25821	1659.8
364.30023	881.1
365.03662	1520.9
365.15399	1498.9
365.23422	13713.2
365.28387	5141.5
365.31787	2893.2
366.04376	6200.1
366.1041	1116.1
366.24118	527.9
366.31387	572.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GRM
PEPMASS=365.232173
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -70.0783; sirius atomic difference: -7C, -8H; buddy atomic difference: -5C, -10H); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GRM
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GRM
SCANS=477
ADDUCT=[M+H]+
EXACTMASS=364.224873484246
FORMULA=N/A
SPLASH=splash10-000i-2900000000-b8eaffd3cc9eec60f093
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
70.06557	1567.9
71.0498	24834.0
71.0862	44689.5
73.06539	3182.1
74.0969	2636.0
79.05479	44166.5
81.03403	6501.1
81.07043	167392.2
81.49113	1212.8
82.07384	2508.8
83.01343	2643.1
83.04972	15965.3
83.08604	79566.6
85.02397	2238.5
85.02892	36315.8
85.06529	49959.2
85.10175	5407.1
86.09692	3448.5
87.04481	1430.4
91.05463	32547.8
93.07033	120689.4
94.07359	1529.8
95.04962	20920.1
95.08595	242828.0
97.06522	44364.8
97.10156	94540.3
97.108	3258.1
97.11096	1806.7
99.04444	38430.0
99.08083	33380.0
101.06007	4656.0
103.03922	2297.6
103.05439	2557.2
105.03422	2431.7
105.07018	51504.0
107.04937	5022.0
107.08586	174411.7
108.08894	4337.9
109.06509	120256.5
109.10146	124839.0
111.0442	6628.2
111.0807	62093.8
111.1171	24252.6
113.06004	6467.2
113.09639	16438.8
113.13293	2720.5
115.03929	2229.2
115.0541	3200.7
117.0698	10757.9
117.99125	1431.3
118.06535	3413.4
119.08569	68324.0
120.04425	2236.9
120.08086	3888.9
121.06517	30200.0
121.10135	271763.7
123.08061	96185.9
123.08974	2800.8
123.11696	60789.1
125.06006	5242.7
125.09622	364864.9
125.13277	4812.6
127.07555	15197.8
127.11186	11248.7
128.06239	3027.7
129.07011	5171.5
129.09088	7230.2
131.04918	1571.8
131.0856	34726.8
133.06506	3399.6
133.10124	75048.6
134.06125	1648.2
135.08055	39093.9
135.11684	79786.4
136.07547	1847.2
136.12036	1937.8
137.05995	3231.3
137.0961	27135.2
137.12288	2870.1
137.13252	35446.3
139.07643	8351.7
139.11171	572653.9
141.06906	2644.1
141.09091	17042.8
141.12706	5297.9
142.07751	2903.1
143.08539	15124.9
143.1066	3848.4
144.04436	82781.0
144.08229	1733.7
144.09312	4105.5
145.06458	2493.1
145.1011	40233.4
146.06033	3325.5
147.08028	17366.7
147.10548	2336.1
147.11684	38765.8
149.05978	3047.8
149.09595	36727.8
149.10728	1040.1
149.13237	43330.1
151.07549	4246.1
151.11157	21825.2
151.14787	12838.7
153.09061	6683.6
153.12708	12997.4
155.07109	1837.6
155.08521	4106.0
155.10638	7625.2
156.09314	1940.0
156.1745	2127.5
157.08847	2483.9
157.10086	18731.0
157.1225	4533.1
158.10922	3350.8
159.08008	6509.7
159.11687	41091.9
160.07607	2352.1
161.0443	1577.0
161.0961	36987.7
161.13252	28262.0
162.03786	1711.4
163.11176	22004.5
163.1479	34674.8
165.0545	1700.7
165.09143	16727.4
165.12738	16628.8
165.16389	15440.4
167.10658	182383.8
167.14281	13358.9
168.08054	12393.9
169.08716	1919.2
169.10107	5533.2
170.06013	1596.8
171.10268	1606.8
171.11646	17901.0
173.09625	6658.1
173.13248	64847.2
175.11197	11013.7
175.14804	13147.4
177.12718	12731.4
177.16359	16234.6
178.03168	3121.8
179.10666	12662.4
179.14258	10495.7
179.17906	2779.7
181.10109	2333.0
181.12213	5096.4
182.09636	4656.4
183.11743	6940.3
183.13399	1425.4
183.17485	2729.6
184.07559	3537.3
184.11131	2775.2
185.11719	810672.6
186.05582	1884.0
187.1118	16474.2
187.1481	18689.2
189.09073	1954.8
189.12762	14215.5
189.16377	11589.5
190.03131	3374.6
190.08733	2007.9
191.10657	2869.7
191.14333	15779.0
191.1624	2542.4
191.1792	27888.2
193.12238	4119.0
193.15872	2373.4
195.13728	4174.3
195.17526	1556.2
197.13225	5891.5
197.1911	6861.9
199.11217	3123.2
199.14836	12639.1
201.1273	12902.4
201.14276	1785.3
201.16321	12765.6
202.0499	3082.4
203.14368	12309.5
203.17894	6315.1
205.12282	3649.2
205.15912	7477.3
205.19487	2164.8
206.11813	2284.0
206.15392	2381.6
207.10016	2039.4
207.13835	5725.0
207.21059	2669.3
209.13306	2380.1
209.15289	2252.8
209.18999	4660.1
210.09087	6974.0
211.14856	5422.9
213.12778	2864.1
213.16347	5237.8
213.18341	2863.8
215.14281	8858.7
215.17917	3583.5
217.14154	3500.6
217.15837	4842.4
217.19427	3827.5
219.13789	10955.9
219.17377	2750.5
219.21036	7852.9
221.15381	4226.8
223.149	3351.4
225.16536	1974.2
227.14218	2169.9
227.17984	6860.6
229.15834	4209.7
229.19432	2673.2
233.08051	6785.3
233.15286	8598.0
235.16916	2538.5
235.20544	4381.6
237.22112	3124.4
241.19452	2100.0
243.17377	5805.5
245.18965	10885.9
247.16901	3138.4
247.24202	36553.3
249.18498	2270.2
249.22128	1591.8
251.16394	3578.8
253.15822	3913.2
255.17377	11799.4
255.20979	2705.9
261.18442	6886.1
263.20123	11391.4
265.25162	9898.8
271.16879	3612.3
271.24216	10290.2
273.18457	14527.7
279.19452	5350.2
289.17908	2377.5
289.25241	4860.4
291.11362	1978.5
291.19495	5755.7
301.2157	2460.0
303.23013	2607.1
303.26535	3047.1
305.24731	3101.6
305.28329	2404.7
311.19965	5613.9
311.23672	2553.6
311.27252	7265.2
319.10675	2881.8
319.26147	3318.7
323.1366	2168.3
329.20944	9964.9
329.24658	17652.8
329.28323	33157.2
347.13852	6391.3
347.18054	2682.6
347.22046	21449.2
347.25656	14918.7
347.29379	54089.7
365.05905	3235.4
365.10318	4773.1
365.14841	35409.1
365.19025	7034.8
365.22916	39011.7
365.26324	34400.8
365.30469	39185.1
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GRN
PEPMASS=365.231934
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -70.0786; sirius atomic difference: -9C, -14H, 6N, -2O; buddy atomic difference: -5C, -10H); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GRN
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GRN
SCANS=478
ADDUCT=[M+H]+
EXACTMASS=364.22463359375
FORMULA=N/A
SPLASH=splash10-014i-3829000000-b659ce156d4a90123dc6
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
71.04987	1259.2
71.08614	2496.1
79.0547	5687.4
81.03429	1442.4
81.07055	20642.0
83.04983	4650.0
83.08617	3889.3
85.06551	3509.0
86.09672	867.6
88.2426	933.1
91.05479	6169.1
93.07041	8577.9
95.04964	4067.6
95.08606	15395.6
97.06517	3650.2
97.10179	2200.7
99.04466	1216.2
99.08101	2684.4
105.07018	5717.0
107.04926	1512.6
107.08599	10633.4
109.06525	3639.2
109.10155	10509.0
111.04424	2200.1
111.08064	3651.8
113.06029	1667.7
113.09623	1568.8
117.06977	2360.7
119.04935	14913.3
119.08568	7426.8
121.06475	3666.7
121.10139	7725.8
122.05978	1547.4
123.04205	3595.8
123.08062	5349.8
123.1171	4050.2
125.0592	1062.0
125.09639	3609.6
127.07293	2860.1
129.06975	1247.5
130.06557	1033.5
131.08586	3108.8
133.06479	1627.2
133.10133	6210.6
135.08034	3405.8
135.11676	4917.9
137.09645	3650.9
137.13286	1128.6
139.07506	1278.8
139.11206	2193.2
141.09131	1819.8
143.08582	2169.1
145.10165	3570.2
147.11702	3945.2
149.09641	1803.5
149.13269	2066.6
151.0751	2055.8
151.11148	2587.7
153.12704	1416.5
155.08463	1137.2
157.1013	2221.7
158.72467	1019.3
159.08058	1868.9
159.1172	2301.5
161.09561	2564.2
161.13269	2907.2
163.07654	1232.8
163.11143	1516.8
165.09042	2065.3
165.12715	1811.4
167.07144	1318.5
167.10606	1326.3
168.08051	1923.7
170.04482	1944.4
171.11626	2373.1
171.13829	2049.4
173.09607	1135.1
173.13232	1639.7
174.9136	965.7
175.1122	2100.0
175.14839	1601.0
177.08995	1424.0
177.12775	1651.4
179.0854	1049.4
179.10632	2079.2
181.08382	1488.6
181.10199	1067.9
182.08163	1949.6
182.09595	8513.3
183.11722	1312.2
184.07616	1348.5
184.11211	1772.7
189.12718	1448.8
191.10623	1337.7
193.08464	1488.5
193.12154	1787.9
196.07689	2366.3
203.10558	1177.6
209.07539	1067.8
210.09166	13610.2
211.0867	2845.4
217.15784	1246.3
223.11263	1186.4
224.07082	1070.6
235.13078	3464.2
236.07018	1893.7
236.10687	3918.6
238.08633	2348.2
247.16682	1384.2
249.1086	3763.5
249.13022	1954.4
253.13434	2999.8
260.10593	2529.0
262.10947	1852.5
263.11765	1338.7
264.10217	1217.8
273.18546	1924.2
277.13406	3365.4
278.117	2664.7
280.08524	1143.3
281.09433	2333.8
281.12698	3467.4
291.15536	1332.1
291.19342	2235.5
305.09381	1756.7
305.1304	2598.2
305.17136	2762.0
305.20941	2599.4
307.19107	1602.6
307.22406	3104.6
319.14374	2437.1
322.09558	1393.9
322.13156	2580.6
323.13821	8843.4
329.17447	1746.0
329.21347	2321.4
329.28403	2135.0
330.24774	1220.8
347.1395	22794.6
347.18033	1283.0
347.21942	3099.8
347.25674	1620.4
347.29379	2341.7
365.14923	73123.4
365.19324	20431.1
365.22928	51351.4
365.26852	4981.8
365.30328	2896.7
365.36133	3685.4
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GRO
PEPMASS=365.232038
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -70.0785; sirius atomic difference: -5C, -10H; buddy atomic difference: -5C, -10H); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GRO
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GRO
SCANS=479
ADDUCT=[M+H]+
EXACTMASS=364.224738275585
FORMULA=N/A
SPLASH=splash10-00ku-4922000000-9e8a2db8f80c460cbf7b
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
71.04984	13778.9
71.0862	41831.9
71.09023	1981.7
73.06577	1198.9
74.09679	3116.2
79.05483	60748.1
80.4347	1167.9
81.03406	33067.9
81.06554	2373.6
81.07046	72995.4
81.07536	2521.9
83.04969	13495.3
83.08607	22639.0
85.02884	2019.4
85.06533	222291.8
85.10162	1732.5
86.79424	1171.1
87.04461	2269.0
91.0547	47691.9
93.06428	1779.2
93.07032	71975.1
95.04453	1082.9
95.04958	62327.7
95.08597	65759.0
95.09215	1193.8
97.02883	1544.5
97.06517	17385.6
97.10166	22812.9
99.04441	22556.2
99.08083	8859.1
101.0602	1717.9
103.05491	2075.5
105.03351	1269.9
105.07026	45204.3
106.07369	1376.6
107.04955	27832.1
107.07858	2923.5
107.08588	56371.5
109.02872	1835.4
109.06512	25354.0
109.10151	57141.3
111.04445	8572.0
111.0806	13805.7
111.11728	2500.2
112.41708	1485.5
113.06005	2301.2
113.09659	4583.9
113.13284	2039.2
115.05407	2556.0
115.08696	1446.8
117.07018	22784.5
119.04984	3434.0
119.07898	940.7
119.08573	58292.1
120.08089	2201.6
121.06497	18678.0
121.10136	33653.5
123.04413	17542.6
123.08056	24462.8
123.11696	12449.7
125.05988	2755.2
125.09637	21953.3
127.07536	17288.8
127.11212	3024.7
128.062	3385.2
129.06993	17758.6
131.08569	31472.6
131.0952	2538.8
133.06473	14549.5
133.10117	50495.5
135.08043	23136.9
135.11687	26747.3
137.05998	3639.7
137.08514	2458.2
137.0961	122356.6
137.13243	2774.0
139.07529	3670.2
139.11168	11653.0
141.07031	2753.0
141.09071	12176.0
141.12685	2353.0
142.07768	1555.2
143.08554	16886.6
143.10698	1214.3
145.0641	3075.1
145.08948	1558.9
145.092	899.3
145.10114	43591.0
147.08032	24967.6
147.11682	22688.5
149.05983	1796.6
149.09589	16426.3
149.13239	10318.7
151.07539	4644.5
151.11163	16059.2
151.14873	1769.6
153.05446	1284.2
153.09088	8971.2
153.12799	2533.9
155.08568	5172.2
155.10609	7711.5
156.09302	1468.4
157.10135	15512.8
158.10884	2154.4
159.08075	4882.5
159.11681	26983.1
161.09596	15158.1
161.13249	22510.0
163.07538	1963.3
163.11166	74370.5
163.1487	3806.6
165.09091	49429.2
165.11458	1687.5
165.12756	12420.1
167.10699	4515.0
169.10182	3672.2
169.12172	1411.8
170.04457	1956.9
170.11757	1586.3
171.04843	1387.4
171.08055	1571.8
171.10204	3143.5
171.11671	29305.2
171.13811	2252.7
173.09596	20689.9
173.11743	14339.8
173.13272	34852.8
175.07535	1443.7
175.11154	12187.6
175.14827	3357.7
177.09097	2557.8
177.12769	10570.0
177.16443	2467.6
179.07089	1803.8
179.09027	2036.1
179.10654	44428.6
179.14282	19354.2
181.08516	1411.0
181.12286	3793.1
183.10243	1427.7
183.11707	2794.3
185.09657	2651.2
185.11679	2637.4
185.13211	11744.3
187.11206	5353.5
187.14798	4564.7
189.09088	3258.5
189.11203	4877.8
189.12727	35723.4
189.16338	2787.7
191.10649	18076.8
191.14311	8058.0
193.1221	15108.6
195.09987	6128.2
195.11737	1648.8
195.13747	1449.2
197.19026	2900.6
199.11208	4851.8
199.14861	9096.5
200.0712	4620.2
201.12759	2042.8
201.16417	3434.6
203.10657	1835.5
203.14302	4168.9
203.17972	3590.7
205.12193	3119.6
207.10834	1567.0
207.11732	1930.6
207.1223	1484.9
207.13786	106516.9
209.07878	3434.7
209.11493	1396.5
210.09212	2473.4
211.09384	3116.1
211.14952	1453.0
213.1275	1612.2
213.16405	2072.0
213.18463	2273.8
215.17947	1713.2
217.12207	2505.7
217.15855	3629.6
217.19508	2793.0
219.17494	1752.2
219.21106	5081.1
223.13008	2239.5
227.17926	8075.2
229.15898	1570.0
229.19653	1516.6
231.1012	2242.8
231.17444	2642.8
237.16559	2253.5
245.18988	37050.3
249.11035	2606.8
249.14833	1930.9
255.1745	16266.2
263.20038	15144.0
265.25214	1559.6
271.24234	8433.8
273.15472	2829.7
273.16266	1688.6
273.1846	82533.7
273.21548	1661.0
289.18439	1662.3
289.21844	1273.3
289.2515	2112.0
291.1611	3164.9
291.17035	2519.8
291.19525	148340.2
301.21448	1695.1
301.24988	1750.0
305.13095	2154.6
305.17303	1609.5
309.20746	3746.8
311.16388	1859.0
311.27322	5348.1
324.21524	2258.2
329.17523	2314.9
329.21118	4453.6
329.24725	6156.6
329.2843	14383.1
331.18906	2220.8
347.13824	3727.0
347.18118	5732.8
347.22363	9447.2
347.29648	5262.6
365.14822	7848.8
365.19247	134468.3
365.23203	173535.7
365.26437	8908.3
365.31058	2141.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GRP
PEPMASS=365.243073
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -70.0674; sirius atomic difference: -5C, -12H, 2F, 2N, -4O; buddy atomic difference: -6C, -10H, 2N, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GRP
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GRP
SCANS=480
ADDUCT=[M+H]+
EXACTMASS=364.2357725097661
FORMULA=N/A
SPLASH=splash10-014i-0119000000-eb8bc281ac2f220fa2cb
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap Velos
IONIZATION=ESI
CHROMATOGRAPHY=LC
79.10159	6.6
80.99857	2.9
83.11371	21.4
84.99278	6.6
87.16599	7.2
95.1468	40.4
97.15567	9.1
98.03834	6.6
99.02857	13.9
107.11497	5.3
109.11245	39.2
111.04691	27.2
113.07973	7.4
118.94881	6.5
121.00008	5.7
122.00632	5.8
123.07098	59.5
125.11742	18.1
128.01172	15.6
134.94785	17.2
137.13721	25.3
138.07416	10.4
139.24429	11.6
139.96399	1.9
141.04787	23.3
142.99603	4.7
146.98282	4.4
149.0907	17.1
151.12576	23.4
152.96155	6.4
155.01904	13.8
157.10762	2.2
159.0863	7.8
159.85779	5.9
161.10435	15.0
162.08144	12.1
163.27927	39.9
164.20709	16.7
165.17172	46.5
167.0746	8.4
168.03601	11.2
169.1839	19.8
175.07785	38.0
177.16974	31.0
179.01974	21.8
181.11839	24.6
183.11751	34.0
185.21896	5.5
188.4523	2.9
189.08539	4.2
191.16003	16.7
193.12939	6.2
195.1499	24.7
196.10205	5.7
197.12753	5.4
199.23978	2.7
203.21533	6.5
205.25876	22.4
206.22955	3.4
207.20956	18.7
211.11221	2.9
213.20303	9.0
215.13617	22.0
217.26089	23.9
217.9743	2.6
219.31927	6.7
221.24631	47.8
223.1546	13.5
224.2518	4.9
225.0947	61.3
227.36023	13.0
233.32242	11.5
235.23535	37.1
237.41232	12.7
239.20889	46.5
241.18457	5.5
243.08762	21.6
245.30356	12.5
247.00354	21.4
248.30344	8.2
249.30341	37.3
250.10159	15.4
251.16577	10.3
253.22516	47.8
255.27985	7.6
257.26056	8.9
259.29651	10.6
263.33258	14.4
265.06149	61.5
266.21265	5.0
267.28561	18.4
268.72733	11.4
270.34036	6.6
271.33728	10.0
273.20462	6.6
275.19305	19.3
276.25577	22.2
277.2543	33.7
279.34009	10.8
280.33203	31.7
281.12183	3.6
282.89764	25.3
285.36401	30.1
289.3298	54.8
291.29626	20.9
293.29849	48.9
294.38376	6.9
295.36996	16.5
297.35764	14.0
301.39142	5.1
303.42877	42.0
305.15701	176.5
306.66165	28.2
307.33139	159.4
308.46274	12.3
309.3638	42.1
310.86731	8.2
315.24731	21.4
316.1055	10.8
317.18503	10.8
319.33759	50.8
320.12708	13.5
321.14261	36.8
322.17197	19.1
323.37381	47.4
324.0907	8.2
329.28848	145.6
330.09344	2.1
332.34177	6.1
333.03378	11.9
338.31674	7.1
345.19189	11.5
346.32971	65.9
347.29694	1129.4
348.34357	34.4
350.27112	9.2
355.93451	31.3
364.41962	706.0
365.29526	3252.4
366.29221	138.3
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GRQ
PEPMASS=365.251923
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=40.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -70.0586; sirius atomic difference: -7C, -10H, 4N, -2O; buddy atomic difference: -8C, -6H, 2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GRQ
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GRQ
SCANS=481
ADDUCT=[M+H]+
EXACTMASS=364.244622607422
FORMULA=N/A
SPLASH=splash10-05fs-9813000000-99c115052a4909809390
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
53.00227	1098.0
53.00245	2260.0
53.00264	3041.1
53.00282	2835.6
53.003	1779.3
53.00319	645.1
53.03852	883.3
53.0387	1287.4
53.03889	1489.4
53.03907	1463.5
53.03925	1227.7
53.03944	823.6
55.01755	434.8
55.01775	1231.6
55.01794	3580.6
55.01813	6162.2
55.01833	7500.1
55.01852	5452.8
55.01871	2971.4
55.01891	758.6
55.05381	595.4
55.054	1125.7
55.0542	3747.2
55.05439	7629.5
55.05458	11767.1
55.05478	11736.5
55.05497	7476.6
55.05516	3428.0
55.05536	637.1
56.09327	969.7
56.09347	1476.1
56.09367	1693.5
56.09386	1403.7
56.09407	765.9
56.96461	333.0
56.96481	1285.2
56.96502	2325.6
56.96522	2693.2
56.96542	2115.8
56.96563	1064.4
57.03318	765.7
57.03338	2527.7
57.03359	5315.6
57.03379	8344.7
57.034	8589.7
57.0342	5491.0
57.0344	2521.5
57.03461	295.5
57.06894	3418.4
57.06915	1894.2
57.06939	2257.2
57.06959	5546.6
57.0698	16868.8
57.07	35685.1
57.07021	56019.5
57.07041	58947.0
57.07061	38979.8
57.07082	19350.7
57.07102	4695.0
57.07123	605.6
57.44991	887.9
57.45012	1386.7
57.45033	1566.4
57.45053	1323.2
57.45074	793.7
57.95546	713.7
57.95567	1377.2
57.95588	1636.5
57.95609	1343.6
57.9563	735.0
58.06505	1147.0
58.06526	2269.2
58.06547	2875.1
58.06568	2518.0
58.06589	1489.1
58.0661	536.5
58.07302	1044.6
58.07323	2489.8
58.07344	3957.5
58.07365	4463.3
58.07387	3632.6
58.07408	2065.7
58.07429	789.1
59.04876	848.1
59.04898	2422.4
59.04919	6202.4
59.04941	10297.9
59.04963	12384.7
59.04984	8916.4
59.05005	4775.9
59.05027	1066.0
60.04435	1030.3
60.04457	1817.0
60.04479	2010.1
60.04501	1480.0
60.04523	656.7
64.3962	923.4
64.39645	1630.7
64.39669	2027.8
64.39693	1843.5
64.39719	1182.5
67.05321	224.0
67.05347	1236.1
67.05373	4239.5
67.05399	12428.7
67.05425	21394.1
67.05451	28053.0
67.05477	22090.8
67.05503	12844.7
67.05529	3997.9
67.05556	529.6
69.03307	505.8
69.03335	1429.6
69.03362	2186.8
69.03389	2140.9
69.03416	1298.8
69.06875	563.8
69.06902	1153.6
69.0693	3808.0
69.06956	12041.5
69.06984	22069.1
69.07011	31090.2
69.07038	26947.7
69.07066	16313.0
69.07093	6392.7
69.0712	1350.0
69.07147	92.1
70.07291	1221.2
70.07318	2087.2
70.07346	2308.5
70.07374	1694.9
70.07402	722.7
71.04856	811.0
71.04884	1967.8
71.04913	4181.1
71.04942	5149.2
71.0497	2865.3
71.04998	1640.1
71.05027	650.3
71.08439	823.4
71.08468	2469.1
71.08496	8191.8
71.08524	23600.3
71.08553	40052.8
71.08582	51640.7
71.0861	40068.6
71.08638	23362.1
71.08667	7508.3
71.08695	1345.1
72.08797	410.2
72.08826	1011.8
72.08855	2391.1
72.08884	4508.2
72.08913	6123.4
72.08942	4974.3
72.08971	2168.9
72.09	903.5
72.76498	1210.2
72.76527	1891.3
72.76556	2005.2
72.76586	1471.1
72.76615	685.3
73.0271	716.4
73.0274	1376.6
73.02769	4830.1
73.02799	15613.0
73.02828	28487.3
73.02858	39965.8
73.02888	34289.5
73.02917	20644.8
73.02947	8043.2
73.02976	1789.0
73.03006	217.0
74.03117	1167.4
74.03146	2522.8
74.03177	3657.6
74.03207	3751.7
74.03237	2726.2
74.03268	1330.9
74.05927	577.0
74.05957	1519.7
74.05987	2490.5
74.06017	2789.1
74.06048	2138.1
74.06078	1017.8
75.02528	888.0
75.0256	3736.7
75.0259	7183.0
75.02621	10388.5
75.02652	9140.2
75.02682	5554.4
75.02714	2246.2
75.02744	491.9
79.05301	327.0
79.05334	1476.8
79.05367	5352.9
79.05401	9924.8
79.05434	13912.2
79.05467	11810.5
79.05501	7072.8
79.05534	2689.6
79.05567	690.0
81.06749	365.3
81.06784	3365.0
81.06818	1459.5
81.06854	1219.9
81.06889	3627.5
81.06924	12710.2
81.06958	27209.3
81.06992	42836.9
81.07027	44382.6
81.07062	29019.1
81.07096	14292.6
81.07131	3604.3
81.07166	495.1
82.07265	1045.5
82.07301	2162.8
82.07336	2799.6
82.07372	2510.6
82.07407	1583.3
82.07442	664.6
83.04816	526.7
83.04852	1615.0
83.04887	2991.8
83.04923	3767.0
83.04959	3336.5
83.04995	2003.4
83.05031	696.5
83.08408	611.2
83.08443	1623.9
83.08479	6030.8
83.08515	13976.3
83.08551	22600.3
83.08587	24761.5
83.08624	16706.5
83.08659	8463.8
83.08695	2138.2
83.08731	368.7
85.02793	1045.8
85.02831	1963.8
85.02868	2558.9
85.02905	2439.7
85.02942	1685.0
85.02979	783.1
85.06368	723.7
85.06406	1795.4
85.06443	4695.2
85.0648	7835.5
85.06517	9211.4
85.06554	6590.4
85.06592	3552.6
85.06628	848.6
85.099	1018.7
85.09937	1855.6
85.09975	1641.9
85.1002	2558.2
85.10056	7382.7
85.10094	14444.1
85.10131	21693.7
85.10168	20966.0
85.10206	13188.0
85.10242	5934.2
85.1028	1243.3
85.10317	123.8
86.0583	553.1
86.05867	1667.1
86.05905	6257.0
86.05943	20309.3
86.05981	37798.4
86.06019	54332.1
86.06057	48444.2
86.06094	29756.9
86.06133	12576.1
86.0617	3017.4
86.06208	448.8
86.10372	1023.0
86.1041	1828.8
86.10448	2308.2
86.10486	2141.7
86.10524	1431.6
87.04278	587.7
87.04317	1427.6
87.04355	4232.7
87.04394	7258.4
87.04432	9434.1
87.04471	7540.6
87.04509	4442.8
87.04548	1519.7
87.04586	674.9
89.05866	730.3
89.05906	2917.3
89.05946	6008.8
89.05985	9077.8
89.06026	8351.8
89.06065	5046.9
89.06105	1969.9
89.06145	279.8
91.05263	320.9
91.05304	2129.2
91.05345	7510.4
91.05386	15285.5
91.05428	23562.0
91.05469	23712.8
91.0551	15383.6
91.05551	7466.0
91.05592	1837.0
91.05634	74.1
91.47019	594.5
91.4706	1706.9
91.47102	2723.9
91.47144	2917.7
91.47185	2162.9
91.47227	1246.9
92.53783	1187.1
92.53825	1894.9
92.53867	2077.4
92.53909	1626.1
92.53951	868.7
93.03469	776.1
93.03511	1670.4
93.03554	5669.7
93.03596	18415.4
93.03639	34612.9
93.03681	49987.9
93.03724	44714.9
93.03767	27457.0
93.03809	11458.1
93.03852	2770.1
93.03894	601.1
93.0683	483.9
93.06873	2241.0
93.06915	7886.4
93.06958	15422.5
93.07	23222.3
93.07043	22288.9
93.07085	14072.4
93.07128	6462.5
93.07171	1386.4
93.08488	1148.9
93.08531	1872.9
93.08574	2003.9
93.08617	1463.4
93.08659	665.8
95.03242	1087.6
95.03287	2470.6
95.0333	3895.9
95.03374	4439.3
95.03418	3717.1
95.03462	2238.9
95.03506	886.9
95.04781	420.8
95.04824	1474.3
95.04868	2990.8
95.04913	4131.9
95.04956	4080.0
95.05	2855.8
95.05044	1338.5
95.0834	578.8
95.08385	1515.2
95.08429	6222.3
95.08472	20822.2
95.08517	39416.6
95.0856	57493.1
95.08604	52697.1
95.08649	32922.3
95.08692	14704.1
95.08736	3994.6
95.08781	677.3
96.08768	529.1
96.08813	1560.9
96.08858	3922.1
96.08903	5694.1
96.08947	4980.1
96.08992	2987.5
96.09036	1091.1
96.09081	384.0
97.06355	65.1
97.064	1925.0
97.06445	4654.9
97.0649	7566.3
97.06535	7440.9
97.06581	4680.4
97.06626	2097.9
97.06672	654.7
97.09941	280.5
97.09987	1374.4
97.10032	5311.4
97.10078	11646.1
97.10123	18563.9
97.10168	19666.6
97.10213	13009.6
97.10258	6491.8
97.10304	1533.5
97.10349	76.4
99.07899	538.8
99.07946	1325.3
99.07993	3807.1
99.0804	6471.0
99.08086	7515.0
99.08133	5153.9
99.0818	2580.5
99.08227	516.7
100.07425	495.0
100.07472	1474.3
100.0752	2937.7
100.07567	3995.3
100.07615	3846.5
100.07662	2589.6
100.0771	1129.8
101.05908	1156.5
101.05957	2133.5
101.06005	2732.2
101.06053	2565.9
101.06101	1763.1
101.06149	840.9
102.23572	1227.2
102.23621	1836.2
102.2367	1987.8
102.23719	1632.3
102.23768	1010.5
103.03854	1151.9
103.03903	1862.2
103.03953	2011.5
103.04002	1523.2
103.04052	757.4
104.06899	622.9
104.0695	3502.9
104.07	8574.7
104.0705	14080.5
104.07101	15634.7
104.07151	10678.5
104.07201	5570.2
104.07252	1504.0
104.07302	230.7
104.99813	422.7
104.99864	1307.9
104.99915	5591.1
104.99966	18455.9
105.00018	33529.1
105.00069	46700.6
105.0012	39918.6
105.00171	24191.4
105.00221	9763.7
105.00272	2562.9
105.00323	449.9
105.06817	662.6
105.06868	2001.3
105.06919	5965.4
105.0697	10568.0
105.07021	14225.7
105.07072	11591.2
105.07124	6808.7
105.07175	2283.7
105.07226	322.2
106.99473	637.8
106.99525	1906.4
106.99578	3586.5
106.99631	4668.5
106.99683	4334.1
106.99735	2823.8
106.99788	1214.9
107.04829	751.6
107.04881	1624.6
107.04934	2086.1
107.04987	1787.9
107.05038	987.3
107.08344	604.0
107.08396	2043.1
107.08449	8051.4
107.08501	16714.0
107.08554	25828.7
107.08607	25605.2
107.08659	16415.0
107.08712	7808.5
107.08765	2090.2
107.08817	339.1
108.08795	720.6
108.08848	1839.2
108.08901	2795.3
108.08955	2868.1
108.09008	2045.9
108.09061	945.3
109.06344	857.8
109.06398	2027.3
109.06452	4397.5
109.06506	5848.5
109.0656	4589.3
109.06614	2087.8
109.06668	870.5
109.09909	802.5
109.09963	3081.8
109.10017	11402.3
109.10071	23604.4
109.10125	36500.5
109.10179	36210.0
109.10233	23274.8
109.10287	11186.9
109.10341	3098.6
109.10395	841.2
110.10362	1301.2
110.10417	2469.0
110.10472	3179.8
110.10527	2899.9
110.10581	1816.5
110.10636	673.3
111.04601	810.3
111.04657	2439.4
111.04713	4128.5
111.04768	4521.9
111.04823	3394.6
111.04879	1714.5
111.04935	556.0
111.07881	625.4
111.07937	2842.1
111.07993	6066.3
111.08048	9482.0
111.08103	9543.6
111.08159	6198.6
111.08215	2994.6
111.0827	739.4
111.11542	830.7
111.11597	2832.9
111.11653	5355.0
111.11709	7706.9
111.11764	6677.6
111.11819	3923.1
111.11875	1394.5
111.11931	602.5
113.05863	1312.8
113.0592	2613.6
113.05977	3502.8
113.06034	3344.7
113.06091	2283.6
113.06148	1060.3
113.09456	571.6
113.09512	1532.1
113.0957	3616.5
113.09627	5524.3
113.09684	5172.1
113.0974	3070.5
113.09798	1213.2
113.09855	412.4
114.09023	1398.0
114.09081	2803.7
114.09138	3864.6
114.09196	3773.3
114.09254	2579.2
114.09312	1141.4
116.05125	1094.5
116.05184	2570.8
116.05244	4099.9
116.05303	4636.6
116.05362	3735.0
116.05421	2060.8
116.05481	746.8
117.06879	1262.0
117.0694	2411.6
117.07	2937.9
117.07059	2206.0
117.0712	826.2
117.0718	329.9
117.0724	1497.0
117.073	3441.0
117.0736	4544.2
117.0742	3990.4
117.07481	2400.3
117.0754	1025.1
119.08347	608.9
119.08409	2649.6
119.0847	8069.4
119.08532	13728.8
119.08594	17495.1
119.08656	13367.0
119.08717	7685.4
119.08778	2428.7
119.0884	420.6
121.06399	1176.5
121.06461	2064.3
121.06525	2510.3
121.06588	2227.0
121.06651	1418.1
121.0987	429.0
121.09933	1958.5
121.09997	7731.7
121.1006	15857.7
121.10123	24294.9
121.10186	23645.4
121.10249	15019.1
121.10313	6942.0
121.10376	1898.5
121.10439	522.1
122.10352	873.0
122.10416	1903.5
122.1048	2540.7
122.10543	2329.6
122.10607	1458.8
123.07874	814.2
123.07939	2975.3
123.08004	5711.4
123.08069	8389.7
123.08134	7699.2
123.08199	4690.9
123.08263	1939.5
123.08327	195.5
123.11428	69.3
123.11493	1317.8
123.11558	5861.7
123.11623	11644.7
123.11687	17085.9
123.11752	15183.1
123.11817	9333.4
123.11882	3922.2
123.11947	1234.9
123.12012	684.6
124.01469	1429.1
124.01535	2272.8
124.01601	2677.0
124.01666	2397.7
124.01731	1609.0
124.01797	723.7
124.11103	1214.8
124.11169	2236.9
124.11234	2772.8
124.113	2427.9
124.11366	1458.6
125.09395	631.4
125.09461	1252.8
125.09528	4151.6
125.09594	7483.8
125.0966	10253.0
125.09727	8465.0
125.09793	4947.6
125.09859	1693.8
125.09926	128.2
127.10985	464.3
127.11053	1351.3
127.11121	2628.8
127.11189	5086.0
127.11256	4735.6
127.11324	2370.7
127.11392	1146.3
127.1146	425.2
128.1059	1393.2
128.10658	2692.0
128.10727	3581.4
128.10796	3390.2
128.10864	2245.1
128.10933	958.7
131.08345	612.0
131.08417	2712.6
131.08488	6005.6
131.08559	9519.8
131.0863	9635.3
131.08702	6114.3
131.08772	2782.1
131.08844	571.7
133.08484	1052.1
133.08557	1743.1
133.0863	1998.2
133.08704	1679.0
133.08775	1041.4
133.0986	136.9
133.09932	1534.0
133.10005	5943.0
133.10078	11252.5
133.10152	15846.3
133.10223	13422.3
133.10297	8076.4
133.1037	3134.8
133.10442	859.1
135.07838	625.6
135.07912	3387.7
135.07986	6459.6
135.08061	9267.2
135.08136	8065.9
135.08211	4931.5
135.08284	2100.1
135.08359	567.7
135.11447	612.1
135.11522	2481.1
135.11595	7305.4
135.1167	12422.6
135.11745	15616.7
135.11819	11732.0
135.11894	6622.2
135.11969	1967.9
135.12042	253.8
136.11896	545.7
136.11972	1537.9
136.12047	2377.8
136.12122	2459.6
136.12198	1741.8
136.12273	772.2
137.09424	990.8
137.095	3545.1
137.09576	6220.7
137.09653	8234.6
137.09729	6438.6
137.09805	3674.1
137.09882	1133.1
137.09958	500.7
137.13017	512.8
137.13094	2255.2
137.1317	6888.1
137.13246	11948.5
137.13322	15375.6
137.13399	11651.5
137.13475	6616.6
137.13551	1797.1
137.13628	123.5
138.05312	929.1
138.05388	2205.1
138.05466	3532.0
138.05542	4049.5
138.0562	3369.0
138.05696	1963.6
138.05774	757.9
139.07419	1171.3
139.07497	2614.9
139.07574	3723.7
139.07652	3728.4
139.0773	2675.8
139.07808	1336.4
139.10997	933.7
139.11075	2134.3
139.11153	3466.2
139.1123	4130.0
139.11308	3643.3
139.11386	2311.3
139.11464	978.1
140.10504	759.6
140.10583	1898.6
140.10661	3280.3
140.10741	4030.2
140.1082	3599.2
140.10898	2281.5
140.10977	936.6
143.08461	800.3
143.08543	1728.2
143.08624	2067.0
143.08705	1588.9
143.08786	744.0
144.06448	780.2
144.06531	1983.5
144.06612	2864.8
144.06694	2748.0
144.06776	1777.3
144.06859	707.6
145.09857	591.6
145.0994	1423.0
145.10022	4190.7
145.10106	7244.6
145.10188	9564.7
145.10271	7711.1
145.10355	4527.1
145.10437	1496.3
145.10519	27.5
147.07877	984.4
147.07962	1953.7
147.08046	2570.8
147.0813	2338.2
147.08215	1388.2
147.11008	1423.1
147.11092	2080.1
147.11177	2502.4
147.11261	2341.3
147.11345	586.7
147.11427	944.9
147.11511	3855.3
147.11597	8365.9
147.11681	13283.7
147.11766	13308.3
147.1185	8404.0
147.11935	3784.0
147.12019	844.4
148.11882	769.0
148.11967	1548.8
148.12053	2060.2
148.12138	1945.4
148.12224	1303.8
149.09402	807.3
149.09488	1816.5
149.09575	2831.6
149.0966	3220.5
149.09747	2693.8
149.09834	1599.8
149.0992	593.5
149.12952	397.1
149.13037	1050.7
149.13124	3927.1
149.13211	7796.7
149.13297	11516.4
149.13383	10402.7
149.13469	6243.7
149.13556	2386.0
149.13643	285.5
151.07426	1448.1
151.07513	2427.5
151.07602	2793.0
151.0769	2305.0
151.07777	1320.0
151.11037	718.8
151.11125	1845.9
151.11214	2825.4
151.11301	3005.1
151.11389	2288.7
151.11478	1204.9
151.14561	561.6
151.1465	1523.4
151.14737	2876.3
151.14825	3857.1
151.14914	3748.8
151.15002	2585.9
151.15091	1154.9
153.00262	1093.9
153.00351	2076.6
153.00441	2528.0
153.00531	2135.4
153.00621	1214.4
153.09062	1324.6
153.09152	2104.6
153.09241	2222.8
153.09331	1587.7
153.09421	671.9
153.12656	1163.6
153.12746	2106.8
153.12836	2531.4
153.12926	2121.3
153.13016	1168.2
154.11987	423.2
154.12077	1216.3
154.12167	3061.2
154.12259	5128.6
154.12349	5616.5
154.1244	3768.1
154.12531	1510.0
154.12622	520.8
155.00841	999.5
155.00932	2082.7
155.01024	2930.4
155.01115	2913.4
155.01207	2023.7
155.01299	904.7
155.10547	1474.4
155.10638	2629.0
155.1073	3017.3
155.10822	2283.8
155.10913	1016.0
156.10063	857.3
156.10155	1755.4
156.10248	2191.5
156.10341	1800.0
156.10432	889.9
157.09879	557.9
157.09972	1813.4
157.10065	3522.7
157.10158	4598.5
157.10252	4170.0
157.10345	2528.7
157.10439	873.2
159.07834	706.4
159.0793	1711.0
159.08025	2623.3
159.08119	2829.3
159.08215	2193.0
159.0831	1155.0
159.11348	529.5
159.11444	1031.2
159.11539	3716.6
159.11635	6784.5
159.11729	9326.1
159.11824	7641.1
159.1192	4486.7
159.12015	1636.2
159.12109	551.3
160.1187	649.9
160.11966	1554.3
160.12061	2057.0
160.12157	1732.4
160.12253	858.4
161.05678	850.7
161.05774	1560.8
161.05872	1954.1
161.05968	1752.2
161.06065	1069.7
161.09459	901.7
161.09555	1761.0
161.09653	2224.8
161.09749	1957.8
161.09846	1159.1
161.12927	209.5
161.13023	1829.5
161.13121	5006.7
161.13217	8388.4
161.13315	9662.2
161.13412	6791.3
161.13509	3634.9
161.13606	1072.0
161.13702	423.5
161.23042	1095.6
161.2314	1692.4
161.23238	1881.8
161.23334	1588.2
161.23431	982.3
163.10988	1330.5
163.11087	2792.6
163.11186	3869.8
163.11285	3845.8
163.11383	2781.5
163.11482	1418.6
163.14546	330.3
163.14644	2248.5
163.14743	4837.9
163.14842	7577.6
163.14941	7467.2
163.15039	4735.0
163.15138	2164.2
163.15237	724.4
163.20773	954.7
163.20872	2050.5
163.20972	3295.3
163.21069	3691.0
163.21169	2919.3
163.21268	1556.4
163.21367	425.4
164.92299	1204.7
164.924	1781.4
164.925	1946.7
164.92601	1678.4
164.927	1177.8
165.12508	1008.4
165.12608	2334.4
165.12709	3526.4
165.1281	3779.9
165.12909	2914.1
165.1301	1548.8
165.1311	477.4
167.00362	1034.8
167.00464	1909.6
167.00566	2347.9
167.00668	2061.0
167.00771	1241.6
168.13625	725.6
168.13728	1676.9
168.13832	2388.4
168.13934	2357.3
168.14038	1629.4
168.14142	702.8
169.03212	487.1
169.03316	1505.4
169.03419	2735.7
169.03525	3363.9
169.03629	2933.8
169.03732	1782.6
169.03836	669.0
170.11496	538.1
170.11601	1628.1
170.11707	2753.8
170.11812	3178.8
170.11917	2608.5
170.12022	1483.6
171.0097	989.7
171.01077	4508.9
171.01183	17249.6
171.01289	37293.4
171.01395	58855.9
171.01501	61211.4
171.01607	40455.9
171.01714	20309.5
171.01819	5783.3
171.01926	1550.0
171.02031	894.5
171.11478	751.5
171.11584	1734.6
171.1169	2625.0
171.11797	2875.4
171.11902	2345.0
171.12009	1411.9
171.14769	1123.7
171.14876	1970.9
171.14981	2266.2
171.15088	1760.7
171.15195	831.8
172.01105	762.9
172.01212	1792.7
172.01318	3719.9
172.01425	3325.4
172.01534	2727.3
172.0164	1581.1
172.01747	591.9
172.95114	946.1
172.95221	1709.2
172.95329	2010.6
172.95438	1621.2
172.95544	837.2
173.00832	626.2
173.0094	1851.5
173.01048	3236.0
173.01155	3844.5
173.01263	3200.7
173.01372	1804.4
173.0148	717.7
173.12926	605.7
173.13034	1660.0
173.13141	4157.8
173.13249	6840.5
173.13358	7846.6
173.13466	5410.3
173.13574	2734.1
173.13683	509.9
175.11017	1480.4
175.11127	2145.7
175.11237	2177.4
175.11346	1565.3
175.11456	734.3
175.14534	647.7
175.14644	2761.7
175.14754	5302.7
175.14864	7622.3
175.14973	6510.2
175.15085	3818.8
175.15195	1370.6
175.15305	528.9
177.16107	514.8
177.16219	1516.9
177.1633	2563.2
177.16441	2993.4
177.16554	2489.7
177.16666	1414.5
179.13899	424.4
179.14012	1045.6
179.14127	2760.0
179.1424	5179.9
179.14354	7098.8
179.14467	5852.6
179.14581	3565.9
179.14694	1124.2
179.14809	383.8
179.17766	894.3
179.17879	1721.9
179.17993	2211.2
179.18108	1985.1
179.18221	1198.1
183.11568	1487.2
183.11685	2409.5
183.11803	2604.4
183.1192	1875.4
183.12038	758.7
185.12991	1274.6
185.1311	2571.4
185.13231	3463.2
185.1335	3264.5
185.13469	2088.8
185.13588	754.1
187.14479	468.3
187.146	1573.5
187.14722	3074.3
187.14842	4094.1
187.14964	3906.5
187.15086	2649.7
187.15207	1185.7
189.16064	768.0
189.16188	2178.2
189.16312	3902.1
189.16435	4879.4
189.16559	4388.9
189.16682	2786.6
189.16805	1158.6
190.16403	819.9
190.16527	1618.4
190.16652	1975.0
190.16776	1607.6
190.16901	820.0
191.03883	902.1
191.04008	2000.7
191.04134	2950.1
191.0426	3069.3
191.04385	2240.4
191.0451	1031.9
191.1403	700.1
191.14157	1641.9
191.14282	2581.3
191.14407	2949.8
191.14532	2492.1
191.14658	1498.4
191.17667	1094.2
191.17792	2475.5
191.17917	3810.7
191.18042	4190.7
191.18167	3317.0
191.18292	1793.8
191.18419	541.9
193.11821	389.7
193.11949	1233.0
193.12076	3527.0
193.12204	5812.3
193.12331	6522.3
193.12457	4498.4
193.12585	2374.4
193.12712	785.0
193.15514	523.7
193.1564	1428.8
193.15768	3427.8
193.15895	5241.6
193.16022	5092.7
193.1615	2383.5
193.16277	1204.5
193.16405	403.4
194.02634	463.2
194.02762	1252.0
194.0289	2425.6
194.03018	4685.7
194.03146	3243.6
194.03275	2340.3
194.03403	1198.5
194.03531	432.3
196.00627	753.8
196.00757	1795.1
196.00887	2898.2
196.01018	3335.8
196.01147	2744.4
196.01277	1502.4
197.13029	990.5
197.13161	1963.5
197.13292	2525.1
197.13423	2271.8
197.13554	1403.2
199.14473	565.5
199.14606	1760.4
199.14738	3136.9
199.14873	3821.1
199.15005	3310.3
199.15138	1994.5
199.15273	780.1
203.17674	988.6
203.17812	2020.9
203.17949	2640.1
203.18086	2389.7
203.18224	1476.4
204.59468	893.7
204.59607	1695.7
204.59746	2127.0
204.59885	1907.3
204.60023	1176.3
205.19278	1133.8
205.19417	2116.9
205.19557	2509.9
205.19696	2011.8
205.19835	1026.0
207.17107	544.4
207.17249	1922.1
207.17389	3430.0
207.17531	3861.2
207.17673	2906.0
207.17813	1414.5
207.20926	1419.8
207.21066	2240.9
207.21208	2471.9
207.2135	1972.8
207.2149	1107.7
209.05046	1563.4
209.0519	2448.9
209.05333	2516.7
209.05476	1737.6
209.0562	727.3
213.16107	1502.6
213.16255	3129.2
213.16403	4362.8
213.1655	4303.0
213.16698	3016.7
213.16846	1432.8
215.17824	1223.5
215.17973	1994.8
215.18123	2369.7
215.18272	2191.8
215.18422	1604.8
217.19218	1551.0
217.19371	2754.6
217.19522	3444.7
217.19675	3098.3
217.19826	1941.0
217.19978	741.9
221.15135	754.9
221.15291	1665.9
221.15446	2164.0
221.15604	1839.7
221.15759	959.0
221.18723	787.8
221.1888	1926.2
221.19035	2741.3
221.19191	2592.0
221.19347	1603.5
231.2083	812.8
231.20998	1747.1
231.21164	2276.8
231.2133	2003.4
231.21497	1150.1
235.20078	789.0
235.20248	2889.7
235.20419	5260.1
235.20592	7398.3
235.20763	6487.7
235.20934	3858.3
235.21104	1441.0
235.21275	620.4
238.24944	985.6
238.25117	2272.1
238.25293	3469.2
238.25467	3758.2
238.25641	2906.8
238.25816	1521.6
242.9286	966.1
242.9304	1795.8
242.93221	2264.0
242.93399	2110.3
242.93579	1464.3
249.18077	1070.2
249.18265	2333.9
249.18451	3436.8
249.18637	3637.5
249.18823	2773.5
249.19011	1449.8
249.21622	575.4
249.21809	1595.6
249.21996	3896.7
249.22182	5723.9
249.22368	5240.1
249.22556	3183.2
249.22742	1280.4
249.22928	467.5
258.14798	848.5
258.14996	1705.4
258.15192	2166.5
258.1539	1917.6
258.15585	1186.5
261.63507	1384.9
261.63708	2209.1
261.6391	2535.2
261.64108	2139.2
261.6431	1261.2
263.19336	827.6
263.19537	3464.3
263.19742	10998.9
263.19943	19015.7
263.20145	24805.3
263.20349	19287.8
263.20551	11184.9
263.20755	3634.2
263.20956	729.1
264.20071	873.8
264.20273	1991.1
264.20477	2728.2
264.20682	2530.2
264.20886	1583.5
273.18079	1028.0
273.18292	2242.6
273.18509	3104.0
273.18723	2978.9
273.18936	1985.1
273.1915	836.7
291.22528	1004.2
291.22763	2440.9
291.22998	4091.6
291.23233	4932.5
291.23471	4338.8
291.23706	2723.3
291.23941	1137.1
291.26297	877.7
291.26535	1893.8
291.2677	2630.2
291.27005	2576.2
291.2724	1777.2
291.27478	787.8
296.37903	1066.3
296.38144	1982.9
296.38388	2357.1
296.38629	1870.0
296.3887	891.3
304.17365	757.2
304.17615	1713.7
304.17868	2661.9
304.18118	2963.7
304.18372	2342.7
304.18622	1215.5
314.17801	943.6
314.18066	1794.7
314.18329	2137.1
314.18594	1662.6
314.18857	717.9
316.18954	393.5
316.19223	1186.7
316.19489	3559.4
316.19754	5536.9
316.20023	5549.0
316.20288	3482.1
316.20554	1441.7
316.20822	515.4
325.31219	472.7
325.31497	1286.2
325.31778	3572.1
325.32056	5673.4
325.32333	6254.6
325.32611	4329.4
325.32889	2260.4
325.3317	801.8
326.33041	247.5
326.33319	1124.9
326.336	4424.4
326.33881	9240.5
326.34158	14291.1
326.34439	13869.1
326.34717	8649.8
326.34998	3816.5
326.35278	769.2
329.27719	791.7
329.28003	1671.5
329.28287	2404.4
329.28571	2594.7
329.28854	2212.5
329.29135	1528.6
330.3111	1589.7
330.31393	2692.3
330.31677	3197.1
330.31961	2780.6
330.32248	1762.6
330.32532	782.4
334.19998	499.9
334.20288	1441.7
334.20578	3576.3
334.20868	5367.5
334.21158	5014.4
334.21448	2412.7
334.21738	1153.1
334.22028	379.6
336.21118	468.7
336.21408	2380.1
336.21701	4851.4
336.21994	7483.8
336.22287	7852.1
336.2258	5161.9
336.2287	2484.8
336.23163	372.8
337.21622	852.9
337.21918	2238.5
337.22211	3637.9
337.22504	4053.3
337.22797	3170.9
337.23093	1661.0
337.23386	504.6
347.24948	616.4
347.25253	1856.1
347.25562	3491.8
347.25867	4566.1
347.26175	4302.0
347.2648	2843.2
347.26788	1231.0
347.28326	660.5
347.28635	2559.4
347.2894	7715.8
347.29248	13403.4
347.29553	17165.4
347.29861	13047.0
347.30167	7495.7
347.30475	2288.9
347.30783	397.1
348.28906	881.1
348.29214	2009.0
348.29523	4588.3
348.29831	5603.6
348.30139	4264.8
348.30447	1944.8
348.30756	847.2
363.21924	1540.6
363.22253	4271.3
363.2258	2015.7
363.2291	1751.2
363.23264	2807.3
363.2359	9053.4
363.2392	25600.4
363.24246	43294.9
363.24576	56614.2
363.24905	45088.9
363.25232	26563.9
363.25562	9182.5
363.25888	1646.2
364.18307	1030.6
364.18637	3615.3
364.18967	13452.7
364.19296	28484.7
364.19626	44625.2
364.19955	45324.0
364.20285	29458.6
364.20615	14319.4
364.20944	4016.4
364.21274	1173.4
364.21603	613.8
364.2356	607.1
364.23889	3364.9
364.24219	8644.1
364.24548	14440.4
364.24878	16888.0
364.25208	12195.1
364.25537	6802.8
364.25867	2108.9
364.26196	316.2
365.1857	293.0
365.189	2528.3
365.19232	6385.7
365.19562	10592.5
365.19894	12087.6
365.20224	8646.2
365.20557	4842.5
365.20886	1870.5
365.21219	416.8
365.24011	791.7
365.24341	2277.7
365.24673	3909.6
365.25003	4318.7
365.25336	3069.8
365.25665	919.0
365.25998	604.6
365.26328	2636.7
365.2666	4774.5
365.2699	5839.5
365.27322	4015.2
365.27652	1291.3
365.27985	451.8
365.30963	629.7
365.31296	1569.3
365.31625	3872.0
365.31958	6303.1
365.32288	6458.3
365.3262	4005.1
365.3295	1733.1
365.33282	61.5
366.18539	685.1
366.18872	1824.4
366.19205	3275.7
366.19537	4114.8
366.1987	3743.1
366.202	2448.3
366.20532	1081.4
366.2818	499.8
366.28513	1787.1
366.28842	4067.3
366.29175	6580.7
366.29507	6705.0
366.2984	4066.5
366.30173	1627.8
496.45807	1722.0
496.46332	2596.8
496.46857	2733.4
496.47382	2048.0
496.47906	1072.6
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GRR
PEPMASS=365.251923
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=40.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -70.0586; sirius atomic difference: -7C, -10H, 4N, -2O; buddy atomic difference: -8C, -6H, 2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GRR
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GRR
SCANS=482
ADDUCT=[M+H]+
EXACTMASS=364.244622607422
FORMULA=N/A
SPLASH=splash10-000i-9813000000-019bcb7cbce789e6702a
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
52.08828	686.6
52.08846	1434.3
52.08863	1913.8
52.08881	1804.7
52.08899	1194.4
52.61642	937.5
52.61661	1519.1
52.61679	1715.3
52.61697	1368.9
52.61715	696.6
53.00227	1163.1
53.00245	2072.2
53.00263	2642.2
53.00282	2495.4
53.003	1725.3
53.00318	819.6
55.01774	454.3
55.01794	1466.7
55.01813	2579.6
55.01832	3021.8
55.01852	2463.9
55.01871	1343.1
55.01891	398.5
55.05379	237.9
55.05399	1453.9
55.05418	4740.1
55.05437	10516.9
55.05457	16851.3
55.05476	18742.9
55.05496	12909.9
55.05515	6743.2
55.05534	1671.6
56.9646	536.2
56.96481	1436.9
56.96501	2475.0
56.96522	2991.0
56.96542	2568.2
56.96563	1490.2
56.96583	468.7
57.03323	837.2
57.03344	2732.1
57.03364	5637.3
57.03384	8756.8
57.03405	9458.8
57.03425	6493.4
57.03445	3378.9
57.03466	799.5
57.06874	307.4
57.06894	3461.3
57.06915	1521.4
57.06938	1615.0
57.06958	4332.7
57.06979	14007.5
57.06999	30660.3
57.07019	48685.8
57.0704	52356.9
57.07061	35136.6
57.07081	17787.5
57.07101	4484.6
57.07122	695.3
59.04871	699.0
59.04893	1622.2
59.04914	4534.4
59.04936	7681.2
59.04958	8866.5
59.04979	6177.9
59.05	3143.1
59.05022	789.7
60.04412	673.7
60.04435	1901.7
60.04457	3228.5
60.04479	3772.0
60.04501	3120.2
60.04523	1764.0
60.04545	604.8
61.86777	952.5
61.868	1621.6
61.86823	1892.5
61.86846	1563.2
61.86869	835.0
62.74662	843.9
62.74686	1503.8
62.74709	1773.4
62.74733	1433.5
62.74757	722.5
65.33418	803.7
65.33443	1474.1
65.33469	1788.8
65.33494	1503.3
65.33519	837.0
66.80258	867.9
66.80284	1481.4
66.8031	1707.8
66.80336	1357.2
66.80362	664.0
67.05342	317.3
67.05368	2821.5
67.05394	9723.5
67.0542	17872.7
67.05446	25172.2
67.05473	21758.4
67.05499	13239.0
67.05524	5390.0
67.0555	1316.0
67.05576	149.4
68.04922	896.5
68.04948	1452.5
68.04975	1665.0
68.05002	1382.5
68.05029	773.2
69.0328	297.2
69.03307	1089.8
69.03335	2350.3
69.03362	4950.9
69.03389	5015.3
69.03416	2584.3
69.03443	1284.2
69.03471	439.8
69.06876	125.4
69.06903	1468.8
69.06931	5485.2
69.06958	16718.1
69.06985	30221.0
69.07012	42252.4
69.0704	36247.2
69.07066	21808.2
69.07094	8422.7
69.07121	1654.5
71.04828	390.1
71.04856	951.1
71.04884	2463.4
71.04913	4627.4
71.04942	6435.9
71.0497	5436.5
71.04998	3275.4
71.05026	1084.6
71.05055	343.6
71.0844	476.9
71.08468	1978.4
71.08496	6694.4
71.08525	19304.2
71.08553	32888.0
71.08582	42406.6
71.0861	32816.7
71.08639	19135.9
71.08667	6080.6
71.08695	1255.4
71.08723	176.5
73.02767	400.6
73.02797	1467.2
73.02827	2892.5
73.02856	3831.8
73.02885	3582.0
73.02915	2332.8
73.02945	977.7
73.3046	754.1
73.30489	1589.0
73.30519	2096.5
73.30549	1919.7
73.30579	1199.3
74.05927	558.4
74.05957	1401.3
74.05987	2345.2
74.06017	2778.3
74.06047	2358.3
74.06078	1358.0
75.02499	391.3
75.02531	2369.0
75.02561	7737.6
75.02592	13808.5
75.02623	18874.8
75.02654	15784.5
75.02685	9540.9
75.02715	3708.1
75.02747	943.8
75.02777	233.1
75.58564	1113.3
75.58595	1719.6
75.58626	1858.2
75.58657	1408.5
75.58688	677.8
79.05303	495.3
79.05337	1179.2
79.0537	3710.2
79.05403	6603.4
79.05437	9034.0
79.0547	7607.1
79.05503	4551.3
79.05537	1670.4
79.0557	157.3
81.06818	760.3
81.06853	1123.7
81.06887	4531.4
81.06922	17045.0
81.06956	36675.1
81.06991	57863.1
81.07026	60004.9
81.0706	39563.1
81.07095	19803.7
81.0713	5595.1
81.07164	1667.3
81.07199	1344.7
81.07233	1238.8
81.07269	2293.8
82.06419	820.5
82.06454	1713.7
82.0649	2541.5
82.06525	2750.3
82.06561	2118.7
82.06596	1039.9
82.0723	606.3
82.07265	1746.8
82.07301	3149.4
82.07336	4045.9
82.07372	3842.4
82.07407	2683.5
82.07442	1327.6
83.04816	404.8
83.04852	1424.3
83.04887	2847.8
83.04923	3964.9
83.04959	4011.3
83.04995	2926.1
83.05031	1464.1
83.05067	491.0
83.08405	646.7
83.08441	2899.6
83.08477	11399.2
83.08513	25917.8
83.08549	41618.1
83.08585	45260.9
83.08621	30700.7
83.08657	15907.0
83.08693	4459.3
83.08729	986.5
83.08765	512.4
84.04375	937.1
84.04411	1840.1
84.04448	2392.6
84.04485	2245.8
84.04521	1524.2
84.04558	689.4
84.08798	898.7
84.08835	1859.2
84.08871	2749.8
84.08908	2985.1
84.08945	2359.6
84.08981	1288.3
85.0634	465.9
85.06377	942.2
85.06415	3144.4
85.06451	6792.8
85.06489	10737.1
85.06526	10918.5
85.06564	6867.0
85.066	3018.8
85.06638	381.3
85.09974	90.2
85.10011	1102.0
85.10049	4462.5
85.10086	9293.7
85.10123	14446.3
85.1016	14616.3
85.10197	9460.1
85.10235	4603.7
85.10272	1050.5
86.0583	2378.8
86.05868	4393.3
86.05905	13649.1
86.05943	43775.7
86.05981	82675.1
86.06019	120037.6
86.06057	108400.0
86.06094	66997.2
86.06133	28607.9
86.06171	7516.1
86.06208	2363.1
86.06246	2166.1
86.06284	1069.8
86.06322	931.3
86.0636	291.1
86.06735	629.2
86.06773	1524.3
86.06812	2319.9
86.06849	2492.4
86.06887	1851.6
86.06925	839.4
86.09576	1169.9
86.09615	2484.8
86.09652	3313.4
86.0969	3027.8
86.09728	1856.3
86.09766	680.9
86.40846	779.9
86.40884	1633.9
86.40923	2091.5
86.40961	1790.0
86.40999	980.3
87.04272	598.7
87.04311	2629.4
87.04349	8392.2
87.04388	14423.0
87.04426	18856.6
87.04465	14889.8
87.04503	8658.3
87.04542	2905.0
87.0458	373.8
87.06278	762.6
87.06317	1668.1
87.06355	2275.7
87.06394	2127.2
87.06432	1330.4
89.05821	640.1
89.05861	2152.4
89.05901	7530.3
89.05941	14774.1
89.05981	21988.7
89.0602	20625.2
89.06061	12932.1
89.061	5770.4
89.0614	1483.7
89.0618	231.6
90.89005	858.9
90.89046	1519.1
90.89087	1816.4
90.89127	1571.8
90.89169	950.8
91.05298	593.0
91.05339	3323.8
91.0538	7562.5
91.05421	12144.6
91.05463	13043.5
91.05504	8804.8
91.05545	4500.9
91.05586	1130.8
93.03422	852.2
93.03465	1201.1
93.03507	1999.6
93.0355	7668.5
93.03592	26623.9
93.03635	51338.2
93.03677	75663.0
93.0372	69687.8
93.03762	43482.0
93.03805	19284.3
93.03848	5269.1
93.0389	1490.7
93.03933	991.7
93.06827	152.0
93.0687	1541.4
93.06912	6276.3
93.06955	12955.9
93.06998	19951.9
93.0704	19360.0
93.07082	12229.7
93.07125	5627.9
93.07168	1379.0
93.07211	253.6
94.03509	956.9
94.03552	3018.5
94.03596	5360.0
94.03638	7193.2
94.03682	5739.6
94.03725	3262.1
94.03768	958.7
94.03898	1249.0
94.03941	1631.3
94.03985	1838.4
94.04028	1699.7
94.04071	1135.6
94.07272	551.5
94.07316	1561.7
94.07359	2206.6
94.07402	1971.0
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95.03242	744.6
95.03286	1928.6
95.0333	3116.1
95.03374	3454.5
95.03418	2665.7
95.03462	1351.1
95.04824	897.4
95.04868	2121.0
95.04912	3259.9
95.04956	3609.6
95.05	2988.7
95.05044	1866.4
95.05088	871.6
95.08297	537.4
95.08341	1219.0
95.08385	1817.2
95.08429	6477.7
95.08473	22741.0
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95.08561	68512.3
95.08605	65474.8
95.08649	41439.0
95.08693	19162.0
95.08737	5219.9
95.08781	1525.1
95.08825	1154.6
95.08869	865.3
96.08768	462.4
96.08813	1320.2
96.08858	2560.9
96.08902	4834.1
96.08947	3197.5
96.08991	2118.6
96.09036	926.5
97.06354	589.4
97.064	2884.0
97.06445	5555.3
97.0649	7928.1
97.06535	6935.7
97.0658	4274.3
97.06626	1747.1
97.06671	517.3
97.09937	493.1
97.09982	1971.2
97.10027	7959.0
97.10073	18153.9
97.10118	29204.6
97.10164	31428.8
97.10209	21083.8
97.10254	10693.3
97.103	2984.0
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99.07993	2093.6
99.08039	3268.0
99.08086	5049.1
99.08133	3146.5
99.08179	1440.8
99.08227	565.2
100.07424	543.2
100.07472	1573.5
100.0752	2930.5
100.07567	3815.7
100.07614	3561.1
100.07662	2316.7
100.0771	969.2
101.05908	1202.4
101.05956	2212.3
101.06004	2785.1
101.06052	2585.6
101.06101	1793.4
101.06149	894.7
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103.03953	2119.2
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104.0685	375.2
104.069	1762.5
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104.07001	15873.2
104.07051	25349.3
104.07101	26861.6
104.07152	17928.1
104.07202	9093.6
104.07253	2598.6
104.07303	708.8
104.99917	786.4
104.99968	2216.0
105.00019	4195.3
105.0007	5654.6
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105.00224	906.3
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105.06862	2002.4
105.06913	6813.4
105.06964	12404.7
105.07014	17105.1
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105.07168	3004.4
105.07219	672.8
105.07269	321.0
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105.07371	2062.4
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105.07473	1813.9
105.07524	1511.2
105.07575	860.2
107.04776	707.7
107.04829	1704.6
107.04881	2738.0
107.04933	3149.8
107.04986	2644.4
107.05038	1583.1
107.05091	609.4
107.08345	404.3
107.08398	1954.1
107.0845	8144.6
107.08503	17479.9
107.08556	27466.7
107.08607	27668.6
107.0866	17818.7
107.08713	8574.5
107.08765	2320.0
107.08818	652.3
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109.06451	3920.1
109.06506	5640.9
109.0656	4711.9
109.06614	2005.9
109.06667	734.9
109.09962	4042.4
109.10016	14501.4
109.1007	30412.3
109.10124	47350.1
109.10178	47712.5
109.10233	30757.8
109.10286	14828.3
109.1034	3963.9
109.10394	1012.9
109.10448	579.2
110.0587	520.4
110.05925	1486.0
110.0598	2654.6
110.06035	3364.5
110.0609	3188.2
110.06144	2282.4
110.06199	1199.0
110.10362	1380.0
110.10416	2486.0
110.10471	3051.7
110.10526	2664.2
110.10581	1605.6
110.10636	572.3
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111.04379	2198.6
111.04435	2948.2
111.04491	2596.8
111.04546	1410.1
111.07874	807.3
111.0793	3286.6
111.07985	6945.8
111.08041	10826.5
111.08096	11488.1
111.08152	7904.0
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111.08263	1158.3
111.08318	670.4
111.11497	597.9
111.11552	1536.2
111.11607	4702.8
111.11663	8264.7
111.11719	11116.4
111.11774	9160.1
111.11829	5430.4
111.11885	1896.0
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112.07423	713.2
112.0748	1744.6
112.07536	2858.5
112.07592	3418.6
112.07648	3038.1
112.07705	1954.6
112.07761	836.8
113.05862	964.0
113.0592	2130.0
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113.06033	3321.9
113.06091	2526.7
113.06148	1316.6
113.09455	934.3
113.09512	2692.3
113.0957	5189.6
113.09626	7494.5
113.09683	6557.0
113.0974	3965.5
113.09798	1588.1
113.09855	515.2
115.07442	926.1
115.075	1656.1
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115.07617	1605.6
115.07676	838.0
116.05125	774.0
116.05184	1966.2
116.05243	4509.8
116.05302	5906.5
116.05362	4610.7
116.05421	2036.9
116.0548	853.4
117.06819	566.4
117.06879	1617.4
117.06939	3095.7
117.06999	3732.0
117.07059	2753.8
117.0712	1114.8
117.07179	507.2
117.0724	1615.6
117.073	4397.8
117.0736	5034.5
117.0742	3140.5
117.0748	1454.4
117.0754	559.1
119.08356	559.7
119.08418	2875.4
119.08479	8641.9
119.0854	14858.0
119.08602	18776.3
119.08664	14102.4
119.08726	7928.1
119.08788	2312.6
119.08849	464.1
119.33782	1110.1
119.33844	1781.3
119.33906	2033.3
119.33968	1727.8
119.34029	1061.0
121.09879	517.6
121.09942	2347.3
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121.10069	17828.2
121.10131	28062.6
121.10194	29004.7
121.10258	18982.9
121.10321	9344.8
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121.10448	488.0
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122.10415	2099.3
122.10479	2235.0
122.10543	1666.5
122.10607	778.4
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123.07998	6678.9
123.08063	10072.5
123.08128	9601.6
123.08192	6126.7
123.08257	2881.1
123.08322	796.8
123.11436	395.4
123.11501	1669.0
123.11566	6627.3
123.11631	13596.0
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123.11761	19914.6
123.11826	12474.3
123.1189	5608.8
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124.01665	2400.5
124.01731	1652.5
124.01797	631.8
125.05804	599.1
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125.06003	3411.2
125.06069	3123.1
125.06136	2089.8
125.06202	961.6
125.09382	179.3
125.09448	1647.5
125.09515	4963.5
125.09581	8537.4
125.09647	10757.2
125.09714	8207.5
125.0978	4722.2
125.09846	1494.6
125.09913	689.8
127.11052	1302.4
127.1112	2909.4
127.11189	4160.5
127.11256	4154.3
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127.11392	1390.7
131.08353	622.9
131.08424	1463.1
131.08495	3881.9
131.08566	6435.2
131.08638	7393.8
131.08708	5249.5
131.0878	2850.9
131.0885	864.8
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133.08484	1635.5
133.08557	2910.4
133.0863	3519.7
133.08702	3043.1
133.08775	1859.1
133.08849	735.4
133.09856	406.7
133.09927	2712.1
133.10001	9773.9
133.10074	17591.4
133.10147	24050.1
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133.10292	11767.6
133.10365	4466.7
133.10439	1221.2
133.1051	234.9
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134.37491	2313.3
134.37564	2484.2
134.37639	1807.2
134.37712	789.1
135.07872	604.5
135.07947	2746.4
135.0802	4993.0
135.08095	6751.9
135.0817	5422.3
135.08244	3216.5
135.08319	871.1
135.1144	617.7
135.11514	3695.3
135.11589	9994.4
135.11664	16799.2
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135.11812	14289.9
135.11887	7879.2
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135.7364	1342.5
135.73715	2035.5
135.73792	2231.3
135.73866	1850.3
135.73941	1130.0
136.11971	1275.7
136.12047	2111.4
136.12122	2442.6
136.12198	2064.5
136.12273	1258.4
137.09346	720.0
137.09422	1042.6
137.09499	4223.8
137.09575	7851.5
137.09651	10822.0
137.09727	8807.9
137.09804	5130.5
137.09879	1697.4
137.09955	475.6
137.13031	766.5
137.13107	2558.5
137.13184	6448.7
137.1326	10804.5
137.13336	13118.2
137.13411	9550.6
137.13487	5243.9
137.13564	1238.3
138.05388	1371.4
138.05466	2627.9
138.05542	3364.1
138.05618	2983.2
138.05696	1761.2
138.05772	588.1
139.07339	645.3
139.07417	1731.8
139.07495	4140.7
139.07573	5701.9
139.07651	4676.2
139.07729	2708.3
139.07806	1007.8
139.10997	503.8
139.11075	1268.4
139.11153	2800.9
139.1123	4736.3
139.11308	5139.0
139.11386	2414.4
139.11464	1234.3
139.11542	418.7
141.09016	1494.6
141.09096	2308.9
141.09175	2447.7
141.09256	1783.0
141.09335	791.3
141.12595	1388.6
141.12674	2153.9
141.12753	2383.2
141.12833	1859.1
141.12912	935.3
142.12114	861.3
142.12195	2172.1
142.12274	3350.3
142.12355	3540.0
142.12436	2594.2
142.12515	1224.9
142.15811	829.9
142.15892	1683.5
142.15971	2131.9
142.16052	1910.9
142.16133	1242.0
145.09827	274.2
145.09909	1236.9
145.09991	4487.7
145.10075	8240.9
145.10158	11491.3
145.1024	9603.7
145.10324	5634.8
145.10406	2000.1
145.10489	315.2
147.11343	230.6
147.11429	1119.6
147.11513	4493.1
147.11598	10395.4
147.11682	16808.4
147.11766	18129.3
147.11852	12106.6
147.11935	6097.5
147.12021	1574.8
147.12105	207.1
149.09401	772.5
149.09488	1950.3
149.09575	3150.1
149.0966	3579.5
149.09747	2895.3
149.09833	1576.5
149.0992	456.6
149.12949	333.7
149.13036	1526.5
149.13123	5502.8
149.13208	10647.9
149.13295	15479.4
149.1338	13647.5
149.13467	8224.3
149.13554	3206.3
149.1364	688.3
151.07338	720.4
151.07425	1582.8
151.07513	2315.8
151.07602	2423.2
151.07689	1775.1
151.07777	774.5
151.10948	783.2
151.11037	2122.9
151.11125	4454.8
151.11212	6780.3
151.11301	6452.0
151.11389	3980.2
151.11478	1687.2
151.11565	615.7
151.14561	629.2
151.14648	1782.0
151.14737	4043.5
151.14825	6386.9
151.14914	6391.0
151.15001	3993.7
151.15089	1706.2
151.15178	648.2
153.08882	557.4
153.08971	1650.4
153.09061	3002.7
153.09151	3836.7
153.09241	3574.5
153.09331	2393.5
153.09421	1079.7
153.12566	901.0
153.12656	2121.3
153.12746	4656.6
153.12834	5356.7
153.12924	2815.3
153.13014	1587.1
153.13104	614.4
154.11969	239.8
154.12059	1920.3
154.12151	5119.6
154.12241	8581.0
154.12332	9807.9
154.12422	6886.1
154.12514	3700.5
154.12604	1098.9
154.12695	454.4
155.00839	1396.0
155.00931	2773.8
155.01022	4143.1
155.01114	4629.9
155.01205	3844.7
155.01297	2284.9
155.01389	873.2
156.10062	1312.3
156.10155	2475.1
156.10248	3056.2
156.10339	2543.6
156.10432	1328.5
157.09877	842.0
157.09972	2624.0
157.10065	5386.5
157.10158	8068.4
157.10251	7582.2
157.10344	4790.0
157.10439	2161.0
157.10532	567.1
159.11359	221.7
159.11455	1513.8
159.11549	5020.6
159.11644	8968.8
159.1174	12290.2
159.11835	10305.8
159.11929	6106.7
159.12025	2247.0
159.1212	314.0
161.09459	1255.1
161.09555	2284.6
161.09653	2859.3
161.09749	2592.6
161.09846	1705.4
161.09943	773.6
161.12971	889.3
161.13069	3123.0
161.13165	7275.0
161.13263	11760.0
161.13359	13199.3
161.13457	9023.3
161.13553	4545.9
161.13651	840.3
161.14404	1402.0
161.14502	2001.1
161.14598	2138.6
161.14696	1691.6
161.14793	923.1
162.23416	722.2
162.23514	1727.2
162.23611	2622.3
162.23709	2752.6
162.23807	2062.2
162.23906	1047.9
163.10889	305.9
163.10988	1140.8
163.11087	2512.7
163.11185	5211.4
163.11284	5045.9
163.11383	2953.0
163.11482	1393.6
163.1158	530.3
163.14546	691.7
163.14644	3254.1
163.14743	6477.2
163.14842	9614.0
163.14941	8761.7
163.15041	5401.1
163.15138	2288.2
163.15237	506.5
165.08984	1497.5
165.09085	2390.6
165.09186	2627.7
165.09286	2024.7
165.09387	1016.3
165.12506	578.9
165.12607	1791.8
165.12708	3193.2
165.12808	3843.7
165.12909	3216.0
165.1301	1791.6
165.1311	614.2
167.00362	1503.2
167.00464	2533.4
167.00566	2863.9
167.00668	2247.6
167.00771	1145.9
168.06389	747.6
168.06493	2121.4
168.06595	3306.3
168.06699	3397.3
168.06802	2380.8
168.06906	1097.6
168.13625	897.6
168.13728	2021.0
168.13831	2989.4
168.13934	3044.7
168.14038	2090.5
168.14142	835.2
169.0321	776.7
169.03316	2041.4
169.03419	3649.6
169.03523	4644.2
169.03629	4354.0
169.03732	2994.7
169.03836	1443.1
170.11494	777.9
170.116	1873.3
170.11705	4023.6
170.1181	5550.2
170.11916	4599.7
170.12021	1942.3
170.12126	785.5
171.00755	421.4
171.00861	1082.8
171.00967	1427.2
171.01073	5981.9
171.0118	22831.9
171.01285	50232.1
171.01392	79793.7
171.01497	84327.2
171.01604	56399.2
171.01709	28922.7
171.01816	8537.6
171.01921	2464.4
171.02028	1402.6
171.02133	799.0
171.02882	936.3
171.02988	2501.0
171.03094	4094.0
171.032	5250.0
171.03307	3107.1
171.03412	2058.6
171.03519	977.0
171.11478	1506.0
171.11583	3245.0
171.1169	4725.9
171.11797	4854.1
171.11902	3507.4
171.12009	1677.4
171.12114	457.3
172.01105	582.0
172.01212	3210.6
172.01318	5920.8
172.01425	8002.8
172.01532	6667.0
172.01639	4228.6
172.01746	1055.7
172.01854	250.3
173.00723	394.1
173.00832	1172.0
173.0094	3509.6
173.01047	6040.4
173.01155	7614.4
173.01263	5769.8
173.01372	3236.9
173.01479	796.7
173.12926	646.0
173.13033	1621.9
173.13141	3271.5
173.13249	4676.4
173.13358	4861.0
173.13466	3697.0
173.13573	2003.7
173.13681	738.3
175.14534	782.7
175.14644	2267.3
175.14754	4553.6
175.14864	6756.7
175.14973	6068.1
175.15083	3617.1
175.15193	1379.6
175.15303	587.5
177.12416	421.9
177.12527	1280.7
177.1264	3220.5
177.12752	5208.8
177.12863	5208.9
177.12975	3271.8
177.13087	1219.6
177.13199	373.6
177.16106	646.5
177.16217	1722.8
177.1633	2984.5
177.16441	5234.7
177.16553	4036.9
177.16666	1950.0
177.16777	874.9
179.14012	524.2
179.14125	3191.9
179.1424	6163.6
179.14352	8850.6
179.14467	7936.7
179.14581	5056.4
179.14694	2331.4
179.14809	615.9
179.17766	960.1
179.17879	1862.2
179.17993	2234.6
179.18106	1753.6
179.18221	814.1
182.15233	1423.5
182.15349	2336.4
182.15466	2668.6
182.15582	2180.5
182.15698	1212.5
183.11449	1124.5
183.11566	2587.5
183.11684	3827.8
183.11801	3883.7
183.11919	2683.4
183.12036	1164.2
185.12991	1014.9
185.1311	2515.6
185.13229	3988.6
185.13348	4303.8
185.13469	3191.3
185.13588	1518.3
185.15141	462.1
185.1526	1586.2
185.15381	2604.8
185.155	2690.4
185.15619	1776.5
185.15738	629.5
187.14478	716.3
187.146	2000.1
187.1472	3711.2
187.14842	4745.7
187.14964	4316.2
187.15085	2729.2
187.15207	1107.5
189.11006	1061.8
189.1113	1566.8
189.11253	1804.7
189.11377	1597.2
189.11501	1001.6
189.16064	732.7
189.16188	2140.0
189.16312	3811.0
189.16434	4597.8
189.16557	3873.2
189.16681	2210.5
189.16805	841.0
193.11821	442.0
193.11948	1279.1
193.12076	3617.7
193.12202	6013.4
193.12331	7074.9
193.12457	5128.8
193.12584	2803.3
193.12712	898.6
193.15512	465.0
193.1564	1403.7
193.15767	3620.6
193.15895	5723.0
193.16022	5543.2
193.16148	3288.8
193.16277	1229.6
193.16403	580.7
194.0276	734.7
194.02888	1903.5
194.03017	2886.1
194.03145	2981.1
194.03273	2124.9
194.03401	951.3
195.11395	896.8
195.11525	1796.0
195.11653	2492.6
195.11783	2509.6
195.11913	1773.1
195.12041	752.5
195.99846	883.0
195.99976	1691.2
196.00105	2208.5
196.00235	2067.3
196.00366	1396.7
196.00626	835.6
196.00757	3202.3
196.00887	5635.1
196.01016	7144.6
196.01147	5139.2
196.01277	2666.6
196.01407	876.1
197.13028	1068.2
197.13159	2258.6
197.1329	2968.4
197.13422	2578.2
197.13554	1398.9
199.14471	601.8
199.14604	1700.8
199.14738	2927.0
199.14871	3525.8
199.15005	3096.8
199.15138	1968.1
199.15271	848.5
201.16176	1032.0
201.16312	1869.0
201.16447	2378.6
201.16582	2314.2
201.16718	1795.5
201.16853	1110.9
205.15652	1587.4
205.15793	2907.0
205.15932	3841.1
205.16071	3738.5
205.16211	2640.4
205.1635	1264.0
207.17107	816.5
207.17247	2064.2
207.17389	3365.2
207.17531	3832.8
207.17671	3110.6
207.17813	1730.8
207.17955	568.8
209.04903	827.0
209.05046	2044.2
209.0519	3009.3
209.05333	3026.4
209.05476	2115.8
209.0562	966.3
211.14458	1171.2
211.14604	2716.1
211.14749	4169.1
211.14894	4483.3
211.15041	3395.5
211.15186	1712.3
211.15331	498.4
213.16107	1184.9
213.16254	2558.7
213.16402	3597.2
213.1655	3563.0
213.16698	2495.3
213.16844	1147.6
215.14081	893.2
215.1423	1805.3
215.1438	2331.1
215.14529	2191.7
215.14679	1545.3
219.17297	1234.0
219.17451	2014.6
219.17604	2224.0
219.17758	1725.8
219.17912	888.9
220.53189	819.8
220.53343	1652.5
220.53499	2071.9
220.53654	1788.4
220.5381	1045.3
221.15135	1572.3
221.15291	3023.0
221.15446	3870.9
221.15602	3484.4
221.15758	2173.6
221.15915	854.1
221.18723	1000.7
221.18878	1917.8
221.19034	2502.1
221.19191	2330.0
221.19347	1492.1
222.34151	890.8
222.34308	1634.3
222.34465	2017.0
222.34622	1810.6
222.34779	1165.5
235.20078	629.5
235.20248	1397.2
235.20419	3633.1
235.2059	6045.8
235.20761	6112.0
235.20932	3922.1
235.21103	1266.5
235.21275	332.8
245.22343	1216.4
245.22527	2370.4
245.22708	3150.3
245.2289	2998.3
245.23073	2065.1
245.23254	977.0
249.21637	966.2
249.21823	3732.0
249.22011	6970.2
249.22197	9667.2
249.22383	7947.0
249.22569	4573.0
249.22757	1428.4
249.22943	37.0
250.22307	1260.0
250.22495	2156.4
250.22682	2430.8
250.2287	1853.5
250.23059	866.7
253.19072	889.0
253.19263	1959.5
253.19453	2817.1
253.19644	2870.0
253.19836	2045.8
253.20027	887.8
263.19348	807.4
263.19553	3635.9
263.19754	11610.7
263.19955	20531.9
263.2016	27511.9
263.20361	22187.1
263.20566	13141.0
263.20767	4647.7
263.20969	1159.7
263.21173	415.9
264.198	656.3
264.20004	3566.1
264.20206	6957.1
264.2041	10076.2
264.20615	8901.0
264.20819	5469.8
264.21021	2350.2
264.21225	749.5
266.71127	1398.8
266.71335	2242.5
266.71539	2668.1
266.71747	2388.4
266.71954	1549.7
277.21204	794.2
277.21423	1872.8
277.21643	2594.2
277.21863	2478.7
277.22079	1666.9
277.22299	753.5
291.18991	1237.8
291.19226	2446.0
291.19461	3283.4
291.19699	3075.5
291.19934	1926.7
291.20169	717.7
291.22763	1115.1
291.22998	2101.5
291.23233	2874.5
291.23468	2916.0
291.23703	2150.8
291.23941	1068.1
293.2081	901.4
293.21048	1787.4
293.21286	2179.8
293.21524	1776.3
293.21762	910.0
304.17615	999.5
304.17865	1959.2
304.18118	2379.8
304.18369	1910.0
304.18622	926.8
307.30728	1211.9
307.30984	2337.8
307.31238	2852.8
307.31494	2317.9
307.3175	1150.0
308.28815	985.3
308.29071	3747.7
308.29327	6662.7
308.29584	8732.9
308.2984	6626.2
308.30096	3722.5
308.30353	971.0
316.18954	565.4
316.1922	1499.2
316.19489	3599.5
316.19754	5650.6
316.2002	5769.5
316.20288	3719.9
316.20554	1463.5
316.20822	536.4
317.19717	1209.1
317.19986	1932.1
317.20255	2170.8
317.20523	1726.3
317.20792	889.6
320.23831	819.1
320.24106	2304.0
320.24377	3670.1
320.24649	3883.0
320.24921	2874.2
320.25192	1479.5
325.25098	1092.3
325.25375	1963.7
325.25656	2313.0
325.25934	1873.9
325.26212	977.6
325.30945	250.9
325.31223	1173.6
325.315	4444.5
325.31778	9377.2
325.32056	14591.8
325.32336	14953.2
325.32614	9775.1
325.32892	4759.7
325.3317	1151.8
326.33057	499.2
326.33337	1510.5
326.33615	4972.3
326.33896	10558.0
326.34174	16573.4
326.34454	17407.5
326.34735	11515.9
326.35013	5730.3
326.35294	1307.0
329.28003	1062.3
329.28284	1938.9
329.28568	2471.7
329.28851	2351.2
329.29135	1683.1
332.18668	1032.4
332.18954	2044.7
332.19241	2734.0
332.19531	2558.2
332.19818	1585.0
334.19708	453.3
334.19998	1260.4
334.20288	3677.9
334.20578	6364.7
334.20868	7827.3
334.21158	5635.7
334.21445	2986.1
334.21735	634.4
336.21173	1177.5
336.21466	4702.7
336.21759	10536.4
336.22049	16894.5
336.22342	18200.9
336.22635	12217.4
336.22928	6113.0
336.23221	1361.8
336.23511	114.5
347.25253	1610.4
347.25558	3320.8
347.25867	4655.0
347.26172	4609.8
347.2648	3163.1
347.26788	1379.0
347.28235	30.1
347.28543	2491.5
347.28848	8128.5
347.29156	14162.1
347.29465	17801.8
347.2977	13513.3
347.30078	7915.7
347.30383	2822.2
347.30692	993.4
348.28906	734.6
348.29214	3208.5
348.29523	5994.1
348.29831	8290.9
348.30139	6824.4
348.30447	4081.5
348.30756	1578.0
348.31064	429.7
348.35995	1102.2
348.36304	2000.1
348.36612	2448.9
348.3692	2122.3
348.37228	1246.5
360.18201	853.6
360.18524	1721.9
360.18848	2259.4
360.19171	2095.1
360.19498	1346.5
363.22922	494.2
363.23251	2022.1
363.23578	7710.9
363.23907	22722.3
363.24237	39068.2
363.24564	51874.0
363.24893	42160.0
363.2522	25186.0
363.25549	9304.8
363.25879	2021.3
364.18283	241.6
364.18613	3257.7
364.18942	14330.7
364.19272	31024.5
364.19601	49035.4
364.19931	49666.3
364.20261	32453.9
364.2059	16069.6
364.2092	5217.0
364.21249	2740.4
364.216	2843.1
364.2193	2903.1
364.2226	2523.6
364.22589	1667.5
364.23553	608.7
364.23883	4164.4
364.24213	10762.7
364.24542	18155.7
364.24872	21237.6
364.25201	15418.6
364.25531	8759.8
364.25861	2639.9
364.2619	119.4
365.18713	731.1
365.19043	3638.2
365.19376	8960.8
365.19705	14750.4
365.20038	16925.4
365.20367	11948.3
365.207	6414.7
365.2103	1807.9
365.21359	365.9
365.24008	538.8
365.24341	1715.5
365.2467	3627.2
365.25003	4713.5
365.25333	4061.9
365.25665	1565.4
365.25995	793.6
365.26328	3430.9
365.26657	6695.2
365.2699	8976.9
365.27319	6643.7
365.27652	3662.4
365.27982	1571.8
365.28314	907.6
365.28644	2620.4
365.28976	3097.2
365.29306	2357.3
365.29639	1316.9
365.30963	811.5
365.31293	1538.4
365.31625	3727.7
365.31955	5719.8
365.32288	5052.1
365.32617	2926.5
365.3295	1179.2
365.33279	421.5
366.18872	1482.4
366.19202	2611.3
366.19534	3247.2
366.19867	3037.6
366.202	2206.6
366.20532	1269.3
366.26517	1226.3
366.26846	2892.4
366.27179	4218.4
366.27512	4178.9
366.27844	2846.8
366.28177	1237.6
366.30838	1065.4
366.31171	2007.5
366.31503	2521.9
366.31836	2200.0
366.32169	1254.0
366.3649	843.9
366.36823	1764.6
366.37155	2326.7
366.37488	2110.2
366.3782	1284.1
367.2912	768.6
367.29453	1806.7
367.29788	2791.2
367.30121	2821.8
367.30453	1881.9
367.30789	764.3
367.32458	1008.0
367.32791	2275.0
367.33127	4724.7
367.33459	4991.5
367.33792	3121.6
367.34128	1273.5
367.3446	435.0
381.20099	1085.3
381.20453	1761.4
381.20804	1998.1
381.21158	1724.0
381.21512	1137.8
425.58072	1450.1
425.58487	2159.4
425.58902	2333.9
425.5932	1822.7
425.59735	946.2
596.09589	920.6
596.10278	1785.7
596.10974	2354.6
596.11664	2189.9
596.12354	1377.2
618.46179	750.2
618.46906	1697.1
618.47638	2375.5
618.48364	2331.9
618.49097	1613.3
649.20624	835.4
649.21411	1788.8
649.22192	2321.0
649.2298	1998.1
649.23761	1097.1
754.18854	1304.2
754.19836	1935.5
754.20819	2104.9
754.21796	1742.9
754.22778	1089.9
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GRS
PEPMASS=365.266014
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -70.0445; sirius atomic difference: -4C, -6H, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GRS
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GRS
SCANS=483
ADDUCT=[M+H]+
EXACTMASS=364.258713738143
FORMULA=N/A
SPLASH=splash10-0a4j-2921000000-511edf1046a16faf6c0f
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
79.04984	2211.6
79.05408	8398.3
81.06954	45116.7
81.07439	2228.4
83.04871	71313.9
83.08504	21292.8
85.02795	2546.6
85.06449	10414.8
85.10076	17560.2
87.04375	2701.6
89.05908	2913.7
91.05375	9201.8
93.06928	26183.4
95.04843	15556.6
95.08488	58216.5
97.06416	24508.6
97.1003	8620.4
98.98347	25649.3
99.04346	6542.5
99.08002	4814.6
101.05917	4082.0
105.06918	22752.3
106.07276	3363.2
106.9956	2843.4
107.04865	2070.5
107.08488	29628.7
109.06403	49231.5
109.10046	111612.5
111.04311	2968.0
111.07947	12499.0
111.1162	5563.0
112.01506	14732.4
113.05885	9889.0
113.09549	3882.7
115.07443	3376.1
117.06873	4455.2
119.08473	20539.2
121.06425	8959.1
121.1003	50229.9
122.04578	1902.4
122.98327	12425.0
123.07973	10284.7
123.116	39232.3
124.99906	5886.7
125.059	6118.2
125.09546	8837.2
125.1317	3085.4
127.07468	3055.7
127.111	5272.8
129.01733	2548.1
130.02214	1582.3
131.02193	2619.1
131.08467	9834.9
132.02472	1844.7
133.10054	21251.6
135.07953	4843.9
135.11583	40050.0
137.05911	3650.2
137.09518	7588.1
137.13141	10686.8
139.07449	3968.3
139.11069	4521.3
140.00955	16481.4
140.06706	1986.9
140.99368	35605.0
141.12631	2016.8
143.08446	8875.1
143.10576	3031.9
144.10883	3281.7
145.1002	38231.0
147.07939	7108.5
147.11574	14511.2
149.0224	138919.0
149.05894	2963.4
149.09511	6101.8
149.13168	19461.5
151.07355	2475.8
151.11075	27054.3
151.14731	4354.8
153.09036	5110.5
153.12675	8163.2
155.06845	4153.0
155.10497	3012.1
157.10048	7793.2
159.07959	4547.0
159.11583	36535.6
160.07828	5812.3
161.05896	1921.2
161.08145	4831.2
161.09511	11583.7
161.13147	23536.7
163.11081	26778.5
163.14725	7314.2
165.09003	5903.2
165.12656	6382.1
167.03287	2458.0
167.10558	3728.2
169.08583	2319.5
169.10005	5693.1
171.11548	7159.9
173.09532	5636.2
173.13118	11124.8
175.11096	6174.3
175.14659	10282.6
177.0894	2817.0
177.12622	37721.6
177.16216	11780.2
179.10545	3628.8
179.14223	5904.9
181.10091	1940.2
181.12137	8504.3
183.11531	5325.9
185.13139	6426.3
187.11035	33773.9
187.14717	5875.2
189.0901	3427.8
189.12657	7014.4
189.16267	5754.1
191.10603	2774.0
191.14192	5399.7
191.17888	4603.6
193.1002	2057.1
193.12108	3100.3
193.15764	24007.3
195.1364	17671.1
197.11452	2813.4
197.1308	2493.7
199.14717	4505.0
201.16246	8496.0
203.14243	4739.9
203.17804	5788.1
205.10155	4447.0
205.12105	92624.4
207.02734	66939.0
207.09926	4039.5
207.117	3024.0
207.13747	5362.5
211.14703	2885.4
213.12599	3758.7
213.16254	4570.1
215.1423	3752.4
215.17859	5867.3
217.11897	2319.5
217.15813	2732.2
217.19603	2161.5
219.13632	3110.1
219.17305	8329.0
221.15195	4524.4
221.18861	2428.6
223.13127	22513.7
225.16206	2648.2
227.14215	2708.8
227.17928	3059.5
231.17337	3561.8
235.05957	2819.1
235.16742	3171.1
239.14114	2591.4
241.14148	23999.4
243.17288	2534.7
243.72731	2168.4
249.18436	4836.5
255.17163	2299.7
261.18353	6190.9
263.19888	3535.6
265.17807	2943.8
267.20474	2201.3
279.1937	73987.9
283.24048	2943.3
289.24969	2262.9
291.19571	3065.1
301.21594	3085.6
301.25018	3816.9
305.1857	3127.5
311.23361	5164.1
319.26245	3722.5
324.16214	4436.4
329.24536	18305.2
329.28186	3660.8
333.20111	2659.2
347.1954	2625.1
347.25644	46081.4
347.29135	3873.3
365.1347	4052.3
365.20755	21493.9
365.26602	45342.7
365.29593	1737.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GRT
PEPMASS=365.266083
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -70.0444; sirius atomic difference: -4C, -6H, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GRT
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GRT
SCANS=484
ADDUCT=[M+H]+
EXACTMASS=364.258782763672
FORMULA=N/A
SPLASH=splash10-014i-4829000000-f6decab8fd521d94fb66
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
70.06551	1601.3
71.08628	5884.0
79.05489	6488.7
80.04994	1064.7
81.066	1770.7
81.07047	16880.3
83.04985	1887.1
83.08597	9156.3
85.06532	1274.9
91.0547	4880.9
93.07045	12163.0
95.04968	2418.1
95.08601	25673.9
96.08922	2204.3
97.06525	2980.7
97.10172	11017.5
98.10491	1767.2
99.00808	3026.6
99.04459	1120.6
99.08096	5787.3
101.05996	1147.8
105.07025	6914.5
107.08598	11007.6
108.08888	1140.4
109.06519	3276.3
109.10155	17426.9
110.10512	1265.2
111.00546	1265.0
111.0443	964.0
111.08077	2435.9
111.11697	2507.4
113.0601	1450.6
113.0961	1304.7
116.03455	4192.2
116.07068	1684.2
117.07015	2382.8
119.08564	6519.5
119.32665	998.0
120.09005	1066.5
121.0649	1651.8
121.10158	10354.9
123.0052	1233.5
123.04198	1456.5
123.08086	4653.5
123.11707	8081.0
125.09649	6117.1
128.03445	2884.4
129.06992	1411.5
131.08571	3690.4
133.10098	6379.0
135.11668	6470.0
136.12053	2124.4
137.09605	1368.7
137.13246	2812.5
138.12779	4454.5
139.08641	1744.9
145.10156	3563.6
147.08095	1090.3
147.11717	4876.0
149.05934	1222.1
149.09576	1242.3
149.13254	5885.5
150.12704	1551.3
151.03644	1812.7
151.14847	2177.9
153.12758	1639.7
157.10147	1236.0
159.11664	4302.4
161.13193	5536.5
162.12743	2121.3
163.1109	1708.5
163.14828	2414.5
165.08969	3176.9
167.06837	1981.2
167.08183	1292.1
171.10347	1022.7
171.11719	2564.2
173.13329	3051.2
175.14818	2071.6
177.16359	2732.5
179.0681	1124.9
181.08521	1072.4
181.15865	1391.5
185.04208	13106.5
187.14816	2485.2
189.11198	2546.5
189.16412	3211.3
191.14227	1335.6
191.18044	1755.2
193.12209	2194.0
199.14969	1271.5
203.05252	23299.9
203.07076	1765.1
203.17953	2540.1
206.19044	11463.2
207.13632	2248.1
215.1797	2494.0
226.25336	1407.2
227.17845	1592.8
235.13069	1035.4
249.18253	10619.8
249.22147	1136.6
255.21088	1346.7
273.18384	2803.6
277.18387	1094.7
277.21265	4934.1
279.24872	3994.4
282.66028	1008.2
291.1936	1198.8
291.22955	1274.3
301.21512	1381.8
305.20862	1613.8
305.24609	2105.9
319.27643	1880.2
324.25488	4595.0
329.28137	2004.1
333.27908	1256.6
347.24478	5946.8
347.2948	7745.9
359.24066	1183.2
365.10538	44083.7
365.15332	3398.5
365.2291	53164.6
365.26755	78531.8
365.30515	26553.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GRU
PEPMASS=365.266208
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -70.0443; sirius atomic difference: -4C, -6H, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GRU
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GRU
SCANS=485
ADDUCT=[M+H]+
EXACTMASS=364.258907959513
FORMULA=N/A
SPLASH=splash10-067i-8912000000-0333024f991236fe833c
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive HF
IONIZATION=ESI
CHROMATOGRAPHY=LC
55.0549	25568.4
57.03412	3968.0
57.07059	60689.8
60.12508	1846.9
67.05485	21415.2
69.07052	64465.0
69.07483	2380.2
71.04987	3365.5
71.08616	49663.8
72.08145	10210.3
73.03462	1877.1
73.08481	3486.1
74.09698	2154.9
79.05455	5862.4
81.07041	63830.7
83.0497	4131.8
83.08607	49347.5
84.08106	2084.7
85.06543	4531.5
85.10171	25236.0
85.65289	1795.0
86.09689	20552.7
87.10017	6105.8
88.15944	2061.9
91.05466	7218.4
93.07041	20132.1
95.04965	5089.9
95.08595	79853.3
95.0929	3785.9
96.97746	1889.0
97.0652	7395.5
97.10159	32878.8
98.98463	20559.6
99.08078	4482.8
105.07008	15822.3
107.08578	29255.7
109.06495	3915.0
109.10152	51182.8
111.08053	5612.9
111.11711	19513.8
113.05995	2086.9
117.07011	4724.2
119.08569	22142.8
121.06523	2924.4
121.10143	21870.1
123.0806	9029.0
123.11708	27492.2
125.09624	3241.6
125.13243	3690.8
126.02208	5092.2
129.07011	2376.5
131.08553	9075.7
133.0649	2121.7
133.10129	25443.4
135.08035	3393.2
135.11699	20656.7
137.09633	7806.7
137.1322	13864.5
139.11208	2757.6
143.08588	8377.7
145.10121	11551.8
147.11682	20368.0
149.13271	14267.7
151.07539	2313.4
151.11227	4161.2
151.14798	7523.2
153.09146	3225.5
155.01041	54734.5
155.08522	2249.0
155.10693	2900.8
157.10097	36258.1
159.11685	14307.7
161.09619	3550.2
161.13249	20231.5
163.14813	8204.1
165.09087	5051.7
165.12727	7160.1
165.16376	2639.6
169.10095	3634.7
171.11694	8848.0
173.13257	5939.7
175.1113	3945.0
175.14789	9337.8
177.16364	7377.5
179.10632	5442.8
179.14276	6979.1
179.1794	2947.1
183.11617	3461.9
185.13211	6893.5
189.12772	3710.2
189.16335	7661.2
191.17859	4472.2
193.1223	5380.1
193.1582	4671.1
193.1946	2706.7
197.13281	6400.8
199.14827	5440.7
201.16328	2477.1
203.14293	2184.5
203.17943	5807.1
205.19511	3980.8
207.13809	5479.0
207.17447	6023.2
211.14804	7911.6
213.16214	4729.7
217.19484	3375.3
219.1516	14756.9
219.21013	3671.8
221.18932	4582.7
225.16429	5680.5
227.17886	2196.3
227.25684	3673.7
231.21118	2640.6
233.22539	2439.0
235.20526	4575.1
239.17937	4486.5
245.22595	8474.4
247.2401	1960.0
249.22095	2671.4
252.18713	6080.7
253.19427	6077.3
259.24237	2363.9
263.23816	2275.2
273.25705	14047.4
281.22705	3006.7
283.242	2437.4
301.25208	4031.2
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303.25043	2325.6
319.24417	2689.1
319.30215	18660.2
329.28439	3782.6
337.32132	3474.6
347.24252	11646.9
347.29428	37688.4
365.26517	64369.5
365.31946	39503.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GRV
PEPMASS=365.266372
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=28.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -70.0441); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GRV
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GRV
SCANS=486
ADDUCT=[M+H]+
EXACTMASS=364.25907169
FORMULA=N/A
SPLASH=splash10-03xr-0219000000-a63b93448a5644a21c01
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
79.0549	57.0
81.06918	65.0
86.09448	32.0
91.04965	22.0
93.06319	42.0
95.07378	17.0
97.06637	32.0
97.10065	28.0
105.04491	21.0
107.0843	80.0
109.10091	100.0
119.01009	25.0
119.08452	30.0
122.10383	36.0
129.06967	29.0
131.0007	41.0
132.10313	44.0
137.13069	26.0
145.04555	26.0
149.01241	18.0
149.03325	39.0
149.129	16.0
155.10533	21.0
161.02632	11.0
161.13304	21.0
165.16681	37.0
165.20383	11.0
166.09099	13.0
173.12709	25.0
175.1438	22.0
176.14668	23.0
177.13029	23.0
178.11928	31.0
182.10686	23.0
187.15358	21.0
191.03413	19.0
193.15427	19.0
201.13194	28.0
205.15755	24.0
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209.15086	23.0
217.11966	17.0
221.00447	21.0
223.04494	34.0
224.05113	26.0
225.16461	17.0
226.17102	27.0
231.02071	20.0
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233.20038	37.0
240.12688	19.0
248.13719	32.0
255.16058	25.0
257.1944	25.0
264.26965	28.0
265.26822	32.0
266.27551	17.0
267.20996	24.0
285.21677	21.0
291.2662	13.0
295.19238	25.0
296.19186	20.0
305.2424	19.0
311.18127	28.0
313.21994	31.0
319.21887	26.0
319.25967	27.0
320.25751	26.0
322.41974	37.0
324.29874	18.0
328.23996	22.0
329.14319	26.0
329.24945	21.0
329.28259	22.0
330.29874	25.0
334.2417	26.0
338.20557	26.0
345.26044	16.0
347.29431	22.0
349.22601	19.0
349.31067	36.0
362.26468	40.0
362.29907	13.0
362.75562	46.0
363.1687	26.0
363.28995	1082.0
363.57581	34.0
363.68753	18.0
363.75601	25.0
364.25284	28.0
364.29257	392.0
364.34604	24.0
365.13611	30.0
365.18869	33.0
365.26459	942.0
366.26733	271.0
366.35416	29.0
367.2308	36.0
367.27365	81.0
367.32758	38.0
367.34888	35.0
368.25928	30.0
368.33838	25.0
461.26465	19.0
510.46747	15.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GRW
PEPMASS=365.266411
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -70.0441; sirius atomic difference: -4C, -6H, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GRW
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GRW
SCANS=487
ADDUCT=[M+H]+
EXACTMASS=364.259111263764
FORMULA=N/A
SPLASH=splash10-01b9-4914000000-b0c1262c9a35842ce08e
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Orbitrap Exploris 120
IONIZATION=ESI
CHROMATOGRAPHY=LC
50.38452	432.7
55.01785	1637.1
55.05425	10755.7
55.05504	613.8
56.37667	357.2
57.03351	3734.1
57.0699	11677.4
59.04916	7158.1
61.08008	388.7
65.11409	393.8
65.88931	398.0
67.00241	438.8
67.05421	7521.8
67.28617	390.7
69.03352	2258.7
69.04469	509.4
69.06882	643.3
69.06988	38971.4
70.07328	944.7
70.20575	424.8
71.04911	3701.9
71.05009	333.8
71.08551	8127.7
71.08659	576.9
73.06479	3189.2
73.79128	421.7
74.06808	413.3
75.04406	792.7
79.05421	3672.4
81.06832	690.0
81.06862	289.9
81.06987	19597.7
82.07325	545.7
83.04913	4109.4
83.08552	29224.9
83.08713	854.3
83.08786	511.9
84.08892	630.2
85.02842	3525.1
85.06477	8176.7
85.10115	5773.2
85.12337	422.2
86.10463	523.1
87.04406	3673.6
87.08039	822.3
88.04739	758.7
89.05968	1126.7
91.05426	1657.4
91.31925	438.9
93.06985	9126.4
95.04905	2815.0
95.08266	608.5
95.08381	576.0
95.08548	36919.1
96.08889	1434.3
97.02832	493.1
97.06475	18405.7
97.0991	630.8
97.10112	16741.7
98.06805	2425.1
98.1045	515.4
98.98412	628.5
99.04401	9859.3
99.08038	9175.1
100.04734	2018.2
100.08385	830.1
101.05964	10738.0
101.09605	488.0
101.91855	386.0
102.0629	2183.7
103.03896	843.4
105.06982	3387.0
106.23279	425.8
107.04907	657.1
107.08546	14783.7
109.0647	8821.4
109.09914	476.5
109.1011	47788.7
110.10455	1686.3
111.04398	7411.0
111.08035	10710.1
111.11673	10989.7
112.04737	1030.3
112.08376	1034.0
113.05963	12848.8
113.09605	2509.6
114.06312	1369.2
115.07529	5014.3
116.07867	627.1
117.05463	518.7
117.06988	625.5
119.08547	10287.7
121.06232	1105.0
121.06486	1513.9
121.10112	23697.4
121.91291	414.8
122.07263	636.1
122.10442	1002.9
123.04163	4156.9
123.04411	740.8
123.07745	971.4
123.07798	448.2
123.08037	28341.4
123.11424	533.1
123.11676	31481.6
124.08372	1896.4
124.12029	706.8
125.021	529.0
125.05962	4381.3
125.09602	8778.7
125.13237	3677.1
127.03903	608.0
127.07527	4402.3
127.11172	4878.8
128.07872	572.0
129.05467	606.7
129.09099	1474.1
131.07022	2716.9
131.0856	1247.2
133.10114	8817.1
135.0804	3131.6
135.11676	13315.4
136.08817	380.1
137.0569	473.7
137.05984	2879.8
137.09604	14138.6
137.13246	11116.3
138.09123	563.6
138.09944	677.3
139.01552	1639.0
139.07524	4065.1
139.11177	5411.5
139.14804	744.3
140.07872	540.4
140.97758	404.6
141.05466	604.4
141.09097	4080.0
141.12753	719.2
143.07028	639.1
143.08559	659.1
143.10664	1320.3
145.04944	1937.7
145.10115	2384.9
145.48468	371.2
146.05309	624.6
147.08035	2058.7
147.11682	7758.4
147.12036	806.3
149.09605	3845.5
149.13245	12011.8
150.13599	452.8
151.07535	3883.1
151.11176	6473.3
151.14812	11917.4
151.15179	724.0
152.07065	807.4
152.07883	504.7
153.05479	763.9
153.09105	4574.0
153.12743	3457.3
153.16383	472.3
155.07031	963.9
155.10664	4415.6
155.1433	595.0
156.59129	413.9
157.08592	1206.8
157.1013	1434.1
159.08035	514.5
159.11687	3889.8
161.09618	2083.7
161.13252	6421.1
163.0757	637.0
163.11177	4843.8
163.14807	7909.5
165.09128	3788.1
165.12738	4278.4
165.1637	3048.0
167.0705	609.4
167.10658	3208.3
167.14307	2080.2
169.04733	369.8
169.08588	3081.2
169.12231	699.4
169.15883	515.9
170.08948	877.6
171.11687	1422.3
171.13821	511.6
173.09628	1020.5
173.13243	3166.2
175.1118	2650.7
175.1481	6002.1
177.12735	3291.6
177.16368	3518.7
179.06801	1152.3
179.10683	5276.6
179.14296	4879.4
179.17947	1092.1
180.11041	532.0
181.08356	1252.3
181.12218	2164.0
181.1588	1652.1
183.06276	505.4
183.10173	509.5
183.11719	664.1
183.13821	621.7
185.0961	500.5
185.13242	1911.8
187.11188	1046.6
187.14807	1927.8
189.12746	1725.9
189.16385	4128.4
191.06781	1112.0
191.10669	1111.6
191.14307	1765.0
191.17947	5008.2
193.08324	4616.3
193.12248	2825.3
193.15869	2318.3
193.19514	1759.9
195.09961	1211.6
195.13811	1396.8
195.17445	623.7
197.05759	478.8
197.13239	416.8
197.15346	488.9
199.07581	432.5
199.112	480.9
199.14833	976.3
201.09114	523.2
201.12756	1664.9
201.16403	1313.8
202.0777	9541.5
203.08109	846.5
203.10635	513.5
203.14308	2274.6
203.17941	2511.2
205.12221	1628.9
205.15849	934.2
205.19522	2256.0
207.09955	907.3
207.11673	695.6
207.13802	2212.2
207.17406	2211.7
207.21124	815.2
209.07884	1119.9
209.11751	416.7
209.15385	1046.8
209.19012	903.3
211.13293	870.4
211.14836	751.6
213.12746	1018.2
213.16409	1042.4
215.14297	666.6
217.12222	465.4
217.15863	993.8
217.19505	2344.7
219.09969	595.4
219.13789	1957.6
219.17429	2514.3
221.11479	1938.2
221.15361	2770.5
221.18988	1986.6
223.09401	961.7
223.13277	1103.5
223.16945	823.4
223.20583	491.7
225.16425	648.4
227.10664	414.8
227.12772	559.1
227.14355	883.6
227.17966	603.2
228.56256	632.1
229.19531	588.8
231.10112	633.3
231.17424	887.5
231.21089	1370.1
233.07864	586.8
233.11482	632.9
233.15378	729.0
233.22679	1000.9
235.09447	688.0
235.13129	1631.6
235.16913	4689.9
235.20583	1258.7
237.1102	942.1
237.1481	525.4
237.18463	939.1
245.11623	672.4
245.1899	840.4
245.22643	1238.2
247.13197	618.5
249.1102	486.6
249.14793	669.5
249.18466	2971.2
249.22112	780.1
251.08937	649.3
251.12544	1623.0
251.2005	760.5
259.16888	509.8
259.2421	1178.2
261.14706	612.1
261.18332	523.7
261.22122	867.6
263.12527	717.2
263.19986	1098.3
263.23746	668.1
265.14136	571.9
269.15344	603.8
269.22681	545.7
271.24228	524.2
275.16171	857.5
275.20102	482.0
277.14084	1918.0
277.17731	2946.5
277.21606	1619.1
277.2525	1033.1
279.23206	478.1
283.20563	537.6
283.24249	435.8
287.16452	458.0
287.23703	943.7
287.27322	1123.6
289.14209	624.5
289.25262	1054.4
291.12067	1158.5
291.15726	1810.4
291.1965	448.6
291.23117	1908.3
291.26886	709.7
293.22589	496.5
301.14334	644.9
301.17963	716.8
301.21649	795.0
301.25241	626.5
303.23038	557.5
305.13605	2642.0
305.17252	3676.1
305.18997	485.1
305.21115	778.6
305.24747	14543.1
305.28406	2952.7
306.25027	635.4
307.11548	1273.6
307.15179	5253.7
307.18939	1107.1
307.22583	1452.1
307.26331	3273.8
311.20044	469.0
311.23715	736.7
315.23206	2580.7
315.26862	643.4
319.15259	1087.2
319.18845	1165.0
319.22644	1326.0
319.26334	2826.3
319.29984	747.8
319.33231	3130.5
321.2782	504.3
323.23712	573.1
323.29431	2073.1
329.17361	677.0
329.21115	1162.3
329.2475	2821.7
329.28381	2614.0
329.31995	578.6
331.26398	1492.5
333.24246	18553.7
333.27887	3880.9
337.31	567.2
347.14746	502.3
347.1839	2251.3
347.20001	447.8
347.22171	3089.7
347.23679	1559.2
347.25815	6416.0
347.29431	7986.1
347.32773	3487.7
348.2619	1348.4
349.27432	936.4
365.12082	2393.2
365.13574	1566.1
365.15732	14834.0
365.17078	869.4
365.17667	717.5
365.19385	31532.8
365.21078	4100.2
365.23068	12008.2
365.24796	14787.3
365.26678	41096.7
365.29083	910.2
365.30518	10625.7
365.33972	7400.5
366.16113	1067.9
366.19724	1370.5
366.21191	441.3
366.23416	677.5
366.27005	971.3
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GRX
PEPMASS=365.266479
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -70.044; sirius atomic difference: -4C, -6H, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GRX
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GRX
SCANS=488
ADDUCT=[M+H]+
EXACTMASS=364.259179492188
FORMULA=N/A
SPLASH=splash10-014i-4906000000-6e3da71732734d789c26
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
79.0543	5014.8
81.06988	24956.0
83.08568	7425.4
85.06488	3170.2
85.43136	2017.2
89.55753	2032.8
91.05427	3046.2
92.09974	2099.5
93.06992	11375.3
95.04925	4504.8
95.0854	28913.4
97.06445	3172.5
97.10083	8400.9
99.08002	3167.5
105.06966	7936.8
107.08537	15267.7
109.06483	5717.7
109.10125	20561.2
111.08006	4126.4
111.11732	2244.7
117.06985	2998.7
119.08535	8906.2
121.1012	14958.1
123.08073	3229.5
123.11662	14239.7
131.08545	4560.4
132.02695	2150.5
133.10088	9559.2
134.79291	2758.0
135.11678	8823.0
137.09601	4534.4
137.13211	3935.3
141.99651	2274.4
143.08557	2927.1
145.1013	5519.5
147.11658	8453.3
149.0963	3989.4
149.1322	7448.6
151.11151	9566.1
157.10172	3426.5
159.11679	4250.4
161.1322	4368.9
163.14799	4808.1
165.12796	3467.0
177.12785	2492.4
180.30435	2329.8
187.14874	2841.7
189.12712	2679.0
189.16371	3882.7
193.12059	2532.9
199.14732	3014.9
201.1629	3662.2
203.14279	3099.8
305.28104	3199.3
319.26236	4649.3
329.24661	8284.0
329.28375	5620.4
347.25861	14876.8
347.29501	8704.2
364.55554	3163.6
365.22266	5870.3
365.26642	99181.3
365.30579	6887.7
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GRY
PEPMASS=365.266785
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -70.0437; sirius atomic difference: -9C, -5H, 1Cl, 4N, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GRY
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GRY
SCANS=489
ADDUCT=[M+H]+
EXACTMASS=364.259484667969
FORMULA=N/A
SPLASH=splash10-001i-0093000000-786160cf79c3b2663d62
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap Velos
IONIZATION=ESI
CHROMATOGRAPHY=LC
172.22076	6.9
181.16438	6.6
190.76538	13.6
193.16187	6.5
203.00299	8.0
207.16138	9.4
212.16849	9.3
217.18301	3.9
239.272	8.2
253.28702	2.8
255.39841	13.1
259.15927	14.2
263.37064	4.8
265.17239	27.5
277.29626	5.5
279.54773	3.9
281.22659	3.3
283.27087	899.9
284.33267	29.9
294.19696	3.4
295.47705	5.5
296.27216	7.4
301.17825	5.9
305.20764	63.4
307.08194	30.0
308.39944	12.1
312.29141	13.7
318.35458	6.3
320.25272	10.9
321.33575	82.5
322.22278	16.9
323.28912	49.2
329.28845	47.7
332.36499	4.4
335.49838	9.1
347.28885	21.9
348.40161	4.3
365.41147	28.5
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GRZ
PEPMASS=365.266937
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -70.0436; buddy atomic difference: -4C, -6H, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GRZ
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GRZ
SCANS=490
ADDUCT=[M+H]+
EXACTMASS=364.259637255859
FORMULA=N/A
SPLASH=splash10-001i-0095000000-52a48ff42de4743df5f8
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
155.25407	8.1
159.09943	6.3
194.29099	4.8
263.0929	1.7
277.27542	3.2
278.28006	6.0
283.24011	206.7
283.97867	14.1
297.36047	10.3
304.17221	4.2
305.19559	11.2
307.35468	3.3
321.1698	26.7
329.29047	8.9
332.38876	80.2
347.28714	26.4
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GS0
PEPMASS=365.267059
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -70.0434; sirius atomic difference: -4C, -6H, -1O; buddy atomic difference: -4C, -6H, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GS0
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GS0
SCANS=491
ADDUCT=[M+H]+
EXACTMASS=364.259759326172
FORMULA=N/A
SPLASH=splash10-014i-9527000000-b716464ca8d533403b05
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
51.21781	843.2
53.33985	782.5
55.0546	1769.0
57.0703	6396.4
57.60094	815.7
67.0545	5132.2
69.0701	4831.5
71.08583	2089.9
76.02459	860.4
79.05457	2827.9
80.14133	981.7
81.07002	10555.2
83.08547	3416.4
85.0647	1274.3
90.40549	989.0
91.05428	1734.3
93.0699	6374.1
95.08553	9118.0
96.95073	948.5
97.06462	2793.5
97.10117	2506.3
99.08006	1136.8
105.06989	2272.4
107.08557	4347.1
109.10102	4185.0
111.0807	1752.6
116.14523	1044.6
119.0854	3226.0
121.10124	4682.7
123.11641	2063.1
127.11127	2254.2
133.10107	2752.0
135.11671	3736.2
144.12758	1242.8
145.10031	1789.2
147.11691	2296.9
149.13226	1570.6
155.08466	1546.9
161.13293	1034.0
185.132	1144.0
193.10057	1229.9
267.173	5071.7
268.18127	9673.1
283.31787	3478.8
329.28387	1536.3
347.29529	7883.0
365.1376	2128.4
365.2637	35681.5
365.30746	5965.7
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GS1
PEPMASS=365.267401
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -70.0431; sirius atomic difference: -4C, -6H, -1O; buddy atomic difference: -4C, -6H, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GS1
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GS1
SCANS=492
ADDUCT=[M+H]+
EXACTMASS=364.260101317539
FORMULA=N/A
SPLASH=splash10-014i-4829000000-47f17b5c0e04f8351231
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
70.0657	868.7
71.08631	4516.7
77.60956	790.8
79.05497	3513.8
80.05018	1257.0
81.03438	1017.1
81.07046	11163.1
82.42043	909.7
83.08624	4832.4
84.69041	878.9
85.06526	1829.6
85.10171	1218.3
90.55933	844.5
91.05482	3844.9
93.07043	4509.9
95.04984	1898.7
95.08601	12456.6
97.06525	2225.4
97.10143	4600.5
99.08109	2818.3
103.94213	936.7
105.07028	4694.6
107.04936	1124.5
107.08603	6124.1
109.06532	2549.7
109.10157	13279.6
111.08109	2447.2
113.09593	1000.1
116.0709	1220.2
119.04922	1249.1
119.08583	4201.5
121.10136	5957.8
123.08058	4221.3
123.11729	4349.3
125.02115	1044.1
125.09652	2826.6
131.08597	1404.3
133.10164	3550.7
135.08041	2033.5
135.11719	3577.1
137.09645	2272.0
137.13269	2781.5
139.08708	1248.8
139.15395	913.7
145.10094	2321.1
147.0795	1127.5
147.11682	2640.3
149.13251	2844.0
151.07489	954.9
153.05266	3091.8
156.72696	971.1
159.11702	1395.3
161.1326	2187.0
162.12758	1714.9
163.11153	1346.3
163.14853	1659.6
173.13191	1790.4
175.11157	1523.3
175.14799	1359.6
177.12805	1182.9
177.16371	1503.0
179.14246	1374.0
179.17867	1251.3
185.04225	12491.3
185.13315	1706.8
187.14801	1074.4
191.18085	1095.9
193.0845	1373.0
193.12195	1176.0
193.15915	1124.3
199.14751	1415.4
203.05266	29459.1
203.17827	959.1
207.13718	2093.1
217.19513	959.6
249.1844	1574.9
249.22217	1767.2
251.20081	1143.6
273.18488	1598.2
283.11667	1300.1
291.19403	1588.6
291.23035	1135.0
319.26532	1411.9
324.25446	1809.8
329.28528	1109.1
347.25571	3464.5
347.2951	6203.9
365.10519	51508.1
365.14508	2840.1
365.19403	2606.0
365.22955	5386.0
365.26584	39097.0
365.30438	20817.5
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GS2
PEPMASS=365.2683
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -70.0422; sirius atomic difference: -4C, -6H, -1O; buddy atomic difference: -4C, -6H, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GS2
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GS2
SCANS=493
ADDUCT=[M+H]+
EXACTMASS=364.261
FORMULA=N/A
SPLASH=splash10-05fr-2911000000-89e2d74dcc3d096a7256
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
79.0549	22637.2
81.07053	81692.3
83.04984	13593.6
83.08612	60089.6
83.0909	3325.9
83.43316	1939.4
85.02902	5633.7
85.06538	31121.7
85.10175	7092.4
87.52773	1745.8
91.05461	14183.9
91.05971	2115.3
93.07043	51078.6
95.04966	17870.9
95.08603	163673.1
96.08923	4186.6
97.0652	42552.8
97.10168	47439.2
98.7473	1957.8
99.04453	14435.3
99.08088	29625.1
101.06019	8965.6
105.07031	28016.4
107.04966	4092.0
107.08588	102385.0
109.02906	2012.2
109.06518	56970.7
109.10152	223204.4
110.10461	2788.4
111.04461	8088.5
111.0807	47926.3
111.11712	22987.6
113.05997	22295.2
113.09633	16108.7
114.32203	1935.7
115.07567	14643.3
115.28955	2165.0
117.07029	5038.7
119.08574	66862.0
121.06499	11236.6
121.10139	124191.0
123.04439	14738.4
123.08065	162201.1
123.11701	116163.3
124.08461	3159.7
124.12009	2101.7
125.05996	10862.0
125.09634	41419.6
125.13271	6078.8
127.07541	12145.3
127.11208	18087.5
129.0556	2466.5
129.06985	4607.4
129.09134	7796.0
131.08571	15265.7
133.06483	7661.0
133.10126	64973.2
134.10487	2691.2
135.04451	2650.0
135.08051	22540.5
135.11691	77141.3
137.05989	11448.6
137.09618	67561.9
137.13249	61598.1
138.09944	1982.2
139.07539	30096.7
139.11188	25752.0
141.09108	15947.2
141.12721	2158.0
142.07779	2762.3
143.08588	7245.9
143.10741	5193.5
145.10114	21845.3
147.08043	8988.0
147.11697	43164.9
149.02339	3874.5
149.05981	2981.6
149.09587	25003.7
149.13251	64522.8
151.07553	11278.0
151.11186	38290.4
151.14822	38170.6
153.0549	5774.1
153.09108	17488.5
153.12717	17151.7
155.07053	6753.1
155.08568	2783.0
155.10666	14966.6
157.08951	2993.1
157.10126	13556.8
159.08101	7172.9
159.11688	33521.4
161.09572	18141.5
161.13254	39087.8
163.07571	4991.4
163.11179	26662.5
163.14815	34418.7
165.09077	16903.4
165.12756	23231.4
165.16409	9102.2
167.06947	2430.1
167.1067	14727.3
167.14319	14038.9
169.08632	9784.4
169.10007	3449.4
169.12262	6523.5
171.10384	3275.4
171.11713	14778.4
173.09648	6445.5
173.1326	24158.1
175.07573	3894.9
175.11156	13985.8
175.14824	30894.2
177.09164	6487.1
177.12721	15446.7
177.16383	29390.2
179.10713	12647.6
179.14322	16099.2
179.17955	4829.0
181.08592	4480.6
181.10158	3710.8
181.12253	9800.3
181.15967	7261.2
183.10205	4799.2
183.11786	5851.4
183.13828	3301.4
185.09785	4093.2
185.1329	12270.4
187.11212	8316.3
187.14835	17339.1
189.09158	4552.8
189.12755	11433.6
189.16414	18470.0
191.10716	7229.3
191.14343	15690.9
191.17993	18651.6
193.12222	10593.9
193.15919	8514.2
193.1954	4657.3
195.06313	2265.8
195.1013	5329.2
195.11734	5763.4
195.13638	10653.9
195.17479	2932.2
197.09619	2818.1
197.11688	3103.2
197.13351	7471.1
199.11171	5230.8
199.14842	6257.9
201.09134	3028.0
201.12744	9755.7
201.16417	7947.1
203.10686	5750.5
203.14339	8117.0
203.17888	12525.3
205.12332	6158.0
205.15907	7136.2
205.19514	5651.4
207.1386	7254.2
207.17404	5081.0
209.13274	5157.4
209.1541	11851.4
209.19081	4265.3
211.13158	3815.0
211.14961	4575.9
213.12741	6291.1
213.1644	7729.6
215.10634	3171.0
215.14336	5315.2
217.12234	5651.7
217.15947	6886.5
217.19531	6782.8
219.13847	6700.2
219.17404	4213.1
221.13452	4796.7
221.1541	16664.6
221.19032	6712.6
223.14978	3489.0
223.16922	3943.3
225.12788	4656.2
227.14351	6569.9
227.18089	4904.8
229.12311	3189.8
229.15875	3886.3
229.19585	3051.7
231.13786	3765.5
231.17461	3728.6
231.21124	3921.8
233.1545	3903.8
233.19012	4557.5
233.22714	3782.2
235.14946	3065.3
235.16957	5401.1
235.20511	3123.4
237.12737	2953.5
237.16431	3021.5
237.1859	4189.6
239.14409	2398.9
241.15848	4459.3
241.19525	2432.9
245.19046	3543.0
247.17067	3272.6
247.20659	5252.2
249.18456	9751.7
251.14406	3854.2
251.18016	2431.3
251.20178	3414.4
255.13814	3310.2
255.17506	2546.8
257.15353	4378.5
261.16116	2486.7
263.20102	4618.1
263.23407	2335.4
265.21548	3173.5
269.19125	3713.8
271.20654	2589.6
271.24197	3353.7
273.1134	3587.3
279.23245	2269.9
287.23764	4604.6
289.21823	4711.8
289.25208	5408.0
291.17389	3288.2
291.23215	2624.9
291.26346	2612.9
301.25369	3889.7
305.24796	23099.7
305.2818	4287.6
307.22656	16908.7
307.26395	8472.5
311.20218	3009.9
311.2384	3069.8
311.27557	3975.8
315.23386	2269.7
319.26343	31858.8
319.30008	11414.8
323.29276	2818.3
327.19183	5261.4
329.17584	4779.1
329.21045	12356.1
329.24805	15092.5
329.28464	11069.4
347.16345	2760.5
347.22028	5406.1
347.25815	35841.7
347.29541	25910.7
365.173	5641.3
365.2179	18695.7
365.2673	52711.2
365.30624	30466.3
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GS3
PEPMASS=365.268026
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -70.0425; sirius atomic difference: -4C, -6H, -1O; buddy atomic difference: -4C, -6H, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GS3
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GS3
SCANS=494
ADDUCT=[M+H]+
EXACTMASS=364.260725870288
FORMULA=N/A
SPLASH=splash10-07cj-8921000000-f3b44d0e0b6ecba0852e
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
52.63546	1395.0
55.01833	2208.1
55.0547	16052.6
57.03395	3752.1
57.07038	10707.8
65.03902	1782.3
67.05454	93523.0
69.03366	3408.9
69.07021	21697.5
71.04945	5247.8
71.08578	15849.2
71.60629	1300.1
79.05441	37884.6
81.03349	1928.2
81.07001	146244.5
83.04936	3863.8
83.08562	21399.3
85.0649	9880.8
85.10131	6241.1
87.04411	174257.8
88.46842	1507.2
88.47427	1406.3
91.05427	18920.4
93.06991	63006.5
93.07587	3537.7
94.07329	1750.5
94.87886	1522.1
95.04911	5537.2
95.0855	125603.4
97.06489	7926.8
97.1012	19150.5
99.08035	13370.7
101.06035	1628.4
105.06993	21895.7
107.04937	3675.3
107.08546	65412.7
109.0649	15672.7
109.10113	95224.1
111.08022	4688.7
111.11694	2962.1
113.05969	1734.7
113.09595	7774.7
117.0697	10672.9
119.08559	19995.1
121.06505	3812.9
121.1011	59746.5
123.08019	10170.5
123.11665	28695.4
125.06075	1959.4
125.0958	15267.2
127.07507	2442.9
129.06998	2095.5
131.07578	2043.1
131.08548	37127.8
133.10117	23228.4
135.08046	5167.0
135.11668	51438.8
137.09633	6740.1
137.13245	17198.5
138.79677	1733.9
139.11197	1655.6
143.08525	2011.0
145.10117	27147.3
147.11696	22913.1
149.09604	9174.2
149.13246	36076.0
151.11212	8672.6
151.14789	8759.9
153.09015	1787.1
153.12726	4179.8
157.10132	4383.0
159.11679	26167.6
161.09543	1869.8
161.13229	23522.8
163.11128	9852.0
163.14803	31231.0
163.16051	2828.9
165.12743	3954.8
165.16364	3026.4
167.10713	3678.7
171.11726	2629.2
173.13219	33979.0
175.11186	3070.2
175.14821	7283.6
177.12752	7478.8
177.16376	14580.1
179.1429	4730.7
181.12192	4424.4
181.15742	1687.9
185.13199	1649.2
187.14806	24143.7
187.17505	1584.1
189.11205	7462.3
189.12724	1989.7
189.16452	2587.4
191.10666	1872.3
191.14331	3883.2
191.17931	2995.1
193.12129	3141.2
194.19142	2622.7
195.13724	4804.7
199.14873	1759.7
201.1633	5313.0
205.15858	2494.7
207.17422	2033.7
209.11494	3188.5
209.15387	4992.9
215.17911	3226.8
217.15973	2305.1
217.19505	1979.0
221.1526	2259.4
223.16925	3373.7
224.78165	1696.1
227.17926	2087.9
233.19075	3112.7
233.22653	8622.6
243.21062	38075.7
261.22119	90845.5
263.20209	2347.1
273.18442	5934.8
277.1416	4337.9
277.21609	4291.0
279.2316	30569.8
291.19476	4732.8
301.2171	2159.4
311.20041	1697.1
319.22781	3237.8
329.21048	6637.2
329.24591	2928.3
329.28308	4394.1
343.41956	1665.4
347.22104	5241.2
347.25717	7114.2
347.29382	12746.2
365.14133	2228.3
365.2291	18514.1
365.26614	64635.4
365.30652	3909.5
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GS4
PEPMASS=365.268128
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -70.0424; sirius atomic difference: -4C, -6H, -1O; buddy atomic difference: -4C, -6H, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GS4
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GS4
SCANS=495
ADDUCT=[M+H]+
EXACTMASS=364.260827904057
FORMULA=N/A
SPLASH=splash10-00kb-4913000000-8af4a1ec38f064167fc2
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
55.01846	2706.1
55.05475	15396.3
57.03389	6178.6
57.07035	4904.7
67.05457	66023.6
69.03398	2079.5
69.0702	23403.0
70.06522	1631.0
70.45365	1144.9
71.04953	9720.3
71.08601	1776.8
72.08106	25088.2
74.09674	1346.2
79.05441	28517.3
81.03372	2625.0
81.07006	93108.2
83.04933	6160.4
83.08565	28403.4
85.02872	1630.1
85.06497	14378.2
85.54898	1116.4
86.09637	3443.0
87.04405	2945.0
89.1075	4514.7
90.08138	1263.7
91.05418	17378.1
93.06992	45127.4
95.04919	4822.8
95.08554	88384.8
96.08881	1234.4
97.0649	12461.5
97.10123	18021.7
99.08035	7046.2
101.05953	2404.9
105.0335	2978.1
105.06985	24520.3
107.04892	2826.9
107.0855	42072.6
109.06492	8025.4
109.10122	41985.4
109.10861	1983.3
111.04444	1177.6
111.08041	11790.2
111.11701	2812.2
113.05935	2116.0
113.0962	2590.5
114.09142	3562.7
115.0757	1377.9
117.06979	13322.8
119.04922	4935.1
119.08549	29567.7
119.09352	2481.9
119.45903	1218.9
121.06483	4369.4
121.10113	61903.5
123.08038	11886.7
123.11672	17335.5
125.05949	1982.0
125.09608	12722.3
127.07555	1686.0
129.06982	5044.5
131.04895	15677.8
131.08548	32355.0
131.11804	3565.0
133.06444	1372.0
133.10107	32888.1
135.08032	15253.4
135.11674	39637.7
135.12709	2329.9
137.09619	10082.4
137.13222	4800.7
139.07555	4597.4
139.11166	7945.2
141.09042	1873.3
141.63637	1260.9
143.08521	7885.5
145.10123	27907.1
147.04402	73321.9
147.08014	4333.5
147.11674	33460.8
147.1279	2592.8
149.09605	9289.9
149.13249	24105.3
151.112	7773.5
151.14815	2067.7
153.05589	1644.5
153.09056	3886.7
153.12758	1844.1
154.15839	1525.0
155.10606	1862.0
157.08913	2127.9
157.10132	11702.0
159.1169	23888.1
161.0957	4100.1
161.13246	33895.6
163.11186	8568.5
163.14809	12323.9
165.1274	3610.3
167.10776	1470.6
167.73051	1331.6
169.101	3228.9
171.10329	2253.8
171.1169	13611.2
173.11781	2352.8
173.13235	22990.7
175.09743	2579.0
175.11185	4884.7
175.14803	18329.2
177.1273	14024.2
177.1638	4635.9
179.1427	4618.5
181.10115	3058.4
181.12209	3629.9
181.15846	1223.3
183.1169	3740.2
185.13232	13541.8
187.14767	14260.8
189.11128	4481.6
189.12773	3927.2
189.16443	7248.9
191.1431	4734.4
191.18025	2406.5
193.15845	2101.4
195.11673	2876.6
195.13789	5994.1
197.13277	4292.8
199.11299	1426.5
199.14853	9077.3
201.1636	5885.3
202.12244	18429.0
203.12593	1891.3
203.14291	5084.6
205.15797	3328.1
207.13837	2479.2
207.17159	1321.2
209.13434	1479.0
209.1534	5726.4
211.14778	3683.9
213.16385	4520.8
215.14539	1442.6
215.18031	1965.7
217.15909	5535.1
217.19397	1245.4
219.14967	38166.9
219.17183	2627.6
221.15312	6417.3
223.16873	2384.4
227.18051	1789.2
229.15794	1938.9
231.06569	4567.1
231.17497	2635.1
233.15384	1824.0
235.16896	9642.3
237.18484	2550.8
245.19069	2850.5
247.16965	2881.9
249.0751	1963.1
249.1842	6382.4
251.20045	1748.6
263.19968	1611.8
273.18494	4131.6
273.21964	1931.0
283.24203	3513.2
291.19751	2518.4
291.22913	1388.0
293.22552	3798.4
301.25244	4162.7
303.27859	7583.2
305.2103	1698.5
309.11191	17043.0
311.23685	24741.6
311.27017	2374.8
319.27249	12649.1
321.20459	1651.0
329.24753	88929.2
329.27869	3586.2
347.21588	3144.0
347.25793	53773.5
347.29559	3189.9
348.28824	1867.3
348.32611	7163.2
365.19125	29817.3
365.23038	25891.9
365.27274	48898.6
365.31552	6231.3
365.35474	4810.5
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GS5
PEPMASS=365.268126
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -70.0424; sirius atomic difference: -4C, -6H, -1O; buddy atomic difference: -4C, -6H, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GS5
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GS5
SCANS=496
ADDUCT=[M+H]+
EXACTMASS=364.260825863173
FORMULA=N/A
SPLASH=splash10-02bk-3923000000-0f2f1e1bc9fbae350a48
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
71.04979	10085.9
71.08614	9124.4
73.06544	1839.4
74.09708	1568.9
79.05477	27198.3
81.03435	2878.7
81.07046	49726.4
83.0498	10299.8
83.08602	21011.4
85.02914	3151.0
85.06538	111689.2
86.09701	1270.1
87.04528	1321.2
91.05465	17738.6
91.05957	1175.9
93.0704	53735.1
93.50555	1152.3
95.04974	8754.9
95.08602	60264.1
97.02911	1403.6
97.06525	18934.7
97.10168	14059.0
99.04485	5454.7
99.08106	5980.9
101.0604	4732.6
103.05495	2090.4
105.0703	29016.3
105.07689	1710.3
106.07346	1385.4
107.04982	4754.3
107.08593	87732.9
109.06506	13390.7
109.10157	30632.5
109.1084	2098.9
111.019	1209.6
111.04475	4997.9
111.08081	16046.5
111.11758	4039.5
113.06051	1130.5
113.09658	2341.9
117.07063	4414.8
119.08585	27937.2
120.04395	1549.9
120.08094	10028.8
121.065	9142.1
121.10138	55745.2
123.08069	31100.6
123.11703	12092.7
125.06048	2487.7
125.09629	64400.6
126.09988	1863.2
127.07573	1745.8
127.11243	3569.8
129.01611	10580.9
129.07053	3817.8
130.06526	1420.4
130.84088	1124.2
131.0856	11391.9
133.06554	3507.2
133.10127	27262.6
135.08051	17401.8
135.08879	1275.8
135.11688	54340.1
136.07643	1328.9
137.06052	1618.6
137.09625	6788.5
137.1326	7781.8
139.07603	3153.2
139.11177	46045.0
139.12204	2661.6
143.08569	6174.5
145.06549	1682.7
145.10136	20194.9
147.08096	5474.4
147.11678	15424.1
149.06006	2812.0
149.09616	25021.3
149.10683	1850.6
149.13246	31918.3
151.07591	2142.0
151.11183	11457.1
151.14835	2779.5
153.0528	4317.3
153.12727	15567.2
154.08485	1991.1
157.1012	9059.0
159.08127	2149.9
159.11697	13430.9
161.0963	10787.5
161.13249	13586.2
163.07559	1595.2
163.11192	7593.0
163.14822	8362.1
165.09158	4208.1
165.12743	29866.6
165.14081	1568.8
167.10663	13161.5
167.14311	64751.6
169.10146	1783.3
171.0807	1464.3
171.1167	7919.5
173.09671	2300.9
173.13225	9381.1
175.11189	7906.6
175.14888	4066.1
175.38799	1209.5
177.12666	7186.8
177.16454	3952.7
178.16026	1365.7
179.0697	1267.1
179.10762	2025.5
179.14362	5113.2
181.08588	2264.4
181.10178	1110.9
181.10783	1314.1
181.12173	7782.5
183.11667	2014.7
185.04243	2260.1
185.07103	2309.8
185.09929	2537.5
185.11739	63773.8
185.13232	6058.0
187.11256	2932.7
187.14873	5694.4
189.12813	4612.9
189.16476	3555.5
191.10765	1490.7
191.1431	13932.8
191.17989	3407.5
193.1225	2777.0
195.12093	1323.8
195.1377	6899.5
197.13257	2156.9
199.13245	2424.5
199.14957	3196.4
201.12793	3155.0
201.16451	3083.7
203.05338	3530.6
203.14392	4907.9
203.1804	1822.5
205.12245	1599.3
205.15906	2428.8
206.1162	2723.2
207.13835	1961.4
209.13289	1377.5
213.16536	2737.6
215.17969	1889.9
217.14278	18668.5
217.19534	10698.6
219.13847	1904.2
227.18011	7185.6
231.17383	1734.3
233.10089	1496.2
233.19029	1395.6
235.16962	2030.2
235.20567	12994.2
243.17514	2234.8
245.18999	82457.9
247.24327	2621.7
252.12071	32922.3
252.14592	1856.9
255.17455	1829.9
259.16748	4121.2
259.20728	3694.9
261.18481	6624.1
263.2005	102218.8
266.13583	7433.4
273.1857	4853.3
287.2027	1856.8
291.16541	1652.3
291.19739	3607.0
301.17969	1226.3
301.25305	9729.1
303.26865	9813.8
305.17554	1761.5
305.24765	2389.6
311.16547	1548.6
311.2377	5538.6
311.27115	1454.9
319.10867	1492.5
319.17596	1493.4
319.26315	35816.9
319.29858	2599.8
329.21213	2729.7
329.24753	64015.9
329.28265	5256.5
347.18634	3189.8
347.25797	112339.0
347.29495	13805.4
365.10532	6301.7
365.20316	97161.1
365.23557	42234.4
365.27112	6565.9
365.30591	6645.2
365.35547	4938.5
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GS6
PEPMASS=365.268474
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -70.042; sirius atomic difference: -4C, -6H, -1O; buddy atomic difference: -4C, -6H, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GS6
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GS6
SCANS=497
ADDUCT=[M+H]+
EXACTMASS=364.261173832599
FORMULA=N/A
SPLASH=splash10-05nb-4912000000-4acb220a1d9aa216050d
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
52.83994	1068.0
53.79104	1152.6
55.01829	6771.7
55.05479	7660.1
56.21083	973.4
57.03401	4301.7
57.07035	27390.1
67.05458	23717.2
67.05791	2049.0
68.37557	979.5
69.03369	1016.8
69.07018	11713.6
71.04935	4070.4
71.0858	11326.7
73.0286	1230.2
74.09635	1374.0
79.05447	11166.5
81.07004	35319.7
83.04931	4468.9
83.08588	9653.0
85.02859	2211.6
85.06477	3151.0
85.10123	1878.7
86.91916	1122.9
91.05418	9986.2
93.06994	23369.4
95.04887	6628.6
95.08548	33167.9
97.06478	6758.0
97.10126	5961.9
99.04416	2161.5
99.08049	4281.1
101.02349	7498.4
105.06982	13985.4
107.049	4515.1
107.08549	19469.5
109.06461	6512.5
109.10118	19291.2
111.04413	12803.9
111.08033	4337.4
113.05997	1551.2
113.09653	2666.2
117.06989	5903.5
119.08551	14982.2
121.0647	5341.9
121.10113	19929.4
123.04403	1297.1
123.08051	6578.8
123.11674	5931.5
125.05962	2937.6
125.09595	8049.1
127.11195	5848.3
129.05437	2234.0
129.06958	3215.9
131.08562	11811.0
133.06511	2033.9
133.1013	13037.5
135.08043	9240.2
135.11655	9249.7
137.05983	3828.5
137.09564	5606.8
137.13254	3775.5
139.0752	2968.3
139.112	7662.7
141.12747	9506.9
143.08586	6153.7
145.10104	12177.8
147.08052	3761.7
147.11664	13601.4
149.09605	9303.9
149.13252	5243.1
151.07494	4096.9
151.11176	2917.2
153.05447	2849.2
153.09091	15420.7
153.12796	3820.0
155.14305	2114.2
157.10072	5602.7
159.08089	1382.2
159.11702	8465.5
161.09589	4753.9
161.13255	7815.9
163.07538	1479.2
163.11179	3154.9
163.14844	2593.7
165.09082	5192.3
165.12735	2762.5
165.16374	2575.8
167.10657	23012.0
169.10124	1725.1
169.15865	5941.9
171.11652	9351.5
173.09622	2818.0
173.13278	4055.9
175.11197	3349.4
175.14795	4098.4
177.09102	3308.9
177.16405	2766.1
179.1423	2600.1
181.08566	2892.5
181.15756	1405.6
183.17413	3768.2
185.13213	6436.2
187.11197	4400.5
187.14778	2918.7
189.12643	6253.1
189.16414	3051.1
191.10686	4222.9
193.12181	3144.3
193.1582	5949.1
195.10133	3341.9
195.13615	1429.2
199.14731	2302.9
203.14326	3625.5
205.12225	3742.8
207.10176	3023.9
207.13792	2989.3
207.17403	7366.9
213.11113	2966.6
215.17924	1634.8
217.12292	2247.2
219.13818	1661.9
223.1329	1888.9
223.16914	1396.5
231.17392	2943.6
231.21091	4601.6
233.18974	1646.7
245.19029	2501.1
247.24246	1915.4
249.18585	1752.3
259.05948	4538.1
269.22467	2412.1
273.185	3812.9
283.2406	3777.0
287.23621	1854.7
291.19559	2575.4
293.22372	1547.1
297.76581	1181.1
301.21967	1218.2
301.2518	5973.9
303.19278	4461.9
311.23685	4125.7
319.263	9950.0
329.24713	19889.0
329.28302	2387.7
347.18784	1781.3
347.22241	1152.4
347.25775	31830.2
347.29742	2485.2
365.19238	9037.5
365.23062	7985.5
365.26849	9858.1
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GS7
PEPMASS=365.268805
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -70.0417; sirius atomic difference: -4C, -6H, -1O; buddy atomic difference: -4C, -6H, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GS7
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GS7
SCANS=498
ADDUCT=[M+H]+
EXACTMASS=364.2615046211501
FORMULA=N/A
SPLASH=splash10-00xs-1922000000-3a230cabfaa3a78dd863
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
75.04472	2248.8
79.05443	13359.5
81.03383	3273.3
81.07013	40595.3
81.98501	1925.1
83.04919	9592.7
83.08571	21209.9
85.02849	4310.4
85.06495	17976.7
85.10133	81820.9
87.04433	2427.2
91.05431	17469.9
93.06999	30013.1
95.04921	13970.4
95.08563	62569.6
97.06493	25765.4
97.10123	15753.9
99.04406	11306.1
99.08067	11630.9
101.05991	12461.9
105.07005	25154.7
107.04927	2656.5
107.08566	51315.9
109.06492	24676.6
109.10139	74102.1
111.04436	12067.6
111.08056	21464.3
111.11707	7860.0
113.05991	16128.2
113.09637	4766.4
115.07555	8342.9
117.06998	8961.3
119.04936	3878.0
119.08582	39253.4
121.06483	13558.9
121.10146	57700.8
123.04412	4889.3
123.08061	51879.2
123.11705	36650.6
125.05999	9271.0
125.09634	24162.1
127.07524	9403.5
127.11201	6811.9
128.06178	3155.7
129.05501	4784.4
129.07005	7110.2
129.09114	4626.3
131.07077	2252.9
131.08575	30043.7
133.06512	5621.8
133.10158	42893.3
135.04468	2934.0
135.0808	17622.8
135.11711	28669.2
137.06023	10259.5
137.09647	35253.9
137.13304	11499.7
139.0757	14739.3
139.11208	16483.3
141.05505	2397.1
141.09175	4897.6
142.07744	2236.9
143.08597	17149.3
145.06531	3419.4
145.10152	27776.9
147.08066	17275.5
147.10674	2740.1
147.1172	30981.6
149.02345	5562.1
149.06015	2830.6
149.09634	20625.3
149.13284	20869.0
150.09966	2116.6
151.0759	12267.9
151.11195	25227.4
151.14827	10028.5
153.05531	3097.2
153.09132	11413.5
153.12775	5492.1
155.07043	5405.6
155.08565	4805.9
155.1067	8144.6
156.09265	2312.3
157.08701	2930.0
157.10123	27250.3
158.10843	3739.6
159.08051	8615.1
159.11696	46372.0
161.06062	2236.6
161.09669	13879.8
161.13264	28537.1
163.07529	6641.4
163.1118	14531.3
163.14798	11203.8
165.09128	14580.9
165.1281	10286.6
165.16324	3266.9
167.07109	3681.3
167.08502	3430.8
167.10728	9695.6
167.14354	2306.0
169.08623	6343.0
169.10139	11620.8
169.1227	3568.7
170.10771	2746.0
171.07953	3982.1
171.11705	29430.7
172.12172	3220.6
173.09663	12880.7
173.13286	128717.0
175.07547	7737.6
175.11197	14438.6
175.14847	17483.6
177.09146	5800.8
177.12798	20460.0
177.16403	8910.5
179.10736	9909.6
179.14363	10945.2
181.08714	3191.1
181.10161	6181.9
181.1227	7356.9
183.11723	13368.5
183.13982	3800.8
184.12148	2593.2
185.09669	7739.7
185.11693	1596.1
185.13295	36419.6
187.1122	12150.7
187.14857	20638.8
189.09076	5438.9
189.12749	16950.1
189.16422	9745.2
191.10692	7851.2
191.14349	21106.7
191.18004	7923.9
193.08582	3424.6
193.10313	2856.2
193.12257	12253.0
193.15912	7164.7
195.10185	3515.9
195.11769	9142.9
195.13792	7017.2
197.0979	2807.4
197.11734	3868.6
197.13301	19781.0
197.15245	3723.8
199.11223	7864.3
199.14867	19603.8
201.09119	2788.7
201.12769	15255.7
201.16496	7149.0
203.10745	5053.8
203.14359	12330.9
203.18016	3277.5
204.14781	5572.5
205.12273	6428.7
205.1599	6589.0
207.10135	4121.0
207.11905	4213.7
207.13849	9924.0
209.11546	3698.1
209.13313	9847.3
209.15436	6376.3
211.11206	4454.5
211.13162	4035.6
211.14925	5463.1
213.12769	9363.4
213.16455	10103.5
215.10757	4078.4
215.14313	13835.9
215.17845	4392.8
217.1227	8127.8
217.15898	18636.0
217.19476	4748.6
219.1384	6611.4
219.17464	7024.3
221.11668	2871.6
221.13527	2390.1
221.15401	6732.6
223.11308	4192.5
223.15121	9446.9
223.16843	5125.2
225.12817	4063.9
227.1071	3047.3
227.14328	11510.0
227.17953	5912.5
229.1588	2825.0
231.13811	6956.2
231.17476	4309.4
233.11584	2157.3
233.15402	5838.5
233.19102	3705.6
235.16962	6650.5
237.12883	3165.0
237.1651	5153.5
237.18553	4021.4
239.10542	2717.3
239.14441	3898.3
241.12212	5601.5
241.15872	7681.6
243.13747	3134.2
243.174	2957.8
243.2113	3836.4
245.15388	9976.8
245.18973	3220.0
246.14119	2456.2
247.14902	5123.0
247.17084	2342.3
249.1266	2833.0
249.18539	4999.6
251.17918	4398.6
255.13777	3936.4
255.17429	12950.2
257.15387	2808.2
259.16995	5541.8
261.22122	8783.5
263.14264	3986.6
263.20068	6711.6
265.15869	3890.4
266.72388	2185.2
269.19067	5822.4
271.17169	2278.7
271.20612	5533.5
273.16129	3786.7
273.189	9318.6
275.16464	2816.6
277.21725	4722.4
283.16953	7576.9
283.20123	2115.5
283.24231	7170.4
285.2211	5382.3
287.20221	4811.6
287.23596	4057.9
288.20212	2863.4
289.15594	3230.5
289.21857	5222.7
291.13708	2323.5
291.19684	4809.3
293.22714	2481.0
297.18561	5145.8
298.18826	4141.8
299.23764	6465.9
301.14795	2528.4
301.18066	8069.0
301.21802	2499.9
301.25171	10248.3
305.21048	6566.8
305.24664	4685.7
311.23703	21674.6
315.20093	10304.7
315.22995	3625.7
316.16479	2968.7
316.19949	5582.1
319.2316	2525.2
319.26434	14053.9
329.21106	4939.4
329.24734	48025.3
329.28488	4690.9
330.21423	2953.9
333.20477	13689.7
333.24356	17233.1
347.22073	9221.5
347.25851	77323.7
347.29446	3359.9
348.22546	7378.3
351.25317	14476.7
365.08478	18591.3
365.13596	60603.5
365.21051	104976.1
365.2684	68494.3
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GS8
PEPMASS=365.280396
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -70.0301; sirius atomic difference: -5C, -6H, 2N, -2O; buddy atomic difference: -5C, -6H, 2N, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GS8
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GS8
SCANS=499
ADDUCT=[M+H]+
EXACTMASS=364.273095507813
FORMULA=N/A
SPLASH=splash10-014i-0719000000-7b5e8a85917abdb0df89
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap Velos
IONIZATION=ESI
CHROMATOGRAPHY=LC
95.0856	4517.4
96.32377	276.0
97.06503	478.3
97.10134	2298.6
99.0806	849.9
107.08539	1090.8
109.06455	465.4
109.10117	7866.1
111.08012	919.9
111.1169	1915.9
113.0594	785.1
113.09682	533.5
119.08582	516.9
121.10121	1427.8
123.08054	2282.6
123.1168	7890.7
123.61601	282.1
124.19819	353.0
125.09579	1050.0
125.13327	329.1
127.11169	1272.5
133.10127	427.2
134.9127	298.3
135.08031	2546.6
135.11684	1234.0
137.09645	1071.1
137.13222	3032.9
139.11172	1054.1
140.14276	414.1
141.09074	345.5
141.58232	300.3
149.05959	2093.2
149.09647	1242.3
149.13245	1553.9
151.11092	509.2
151.14796	2878.7
153.12949	368.6
155.10594	822.8
163.11171	2500.9
163.1485	1112.5
165.12657	839.2
165.16344	1395.0
165.99971	303.5
167.14333	388.2
169.08614	624.5
169.15808	603.7
170.11691	472.6
173.09631	598.2
175.11232	458.0
175.14619	426.8
177.1273	806.9
177.16411	990.8
179.10689	326.8
179.1425	387.7
181.15799	385.5
183.1138	437.8
187.11107	601.9
189.12794	720.6
189.1658	502.5
191.18008	663.1
193.12468	361.6
193.1944	879.3
194.20662	318.4
201.12733	1588.9
201.16176	366.9
203.14313	496.8
203.18007	361.0
205.1946	440.2
207.17319	412.2
209.19049	459.3
210.7533	294.7
211.20677	351.1
215.14287	1020.5
221.19107	304.6
225.12878	318.8
233.22404	351.9
243.13802	2863.9
243.17444	1097.8
249.1824	491.9
249.21843	339.8
262.74353	262.3
263.23416	280.9
283.22723	284.7
289.25256	489.8
289.29187	370.8
291.23184	345.5
295.16745	629.0
305.24374	492.3
305.28445	636.5
307.26288	2405.4
309.17166	662.0
319.30154	664.7
322.1958	346.6
323.29379	1892.1
327.22903	923.5
329.28186	1082.4
336.20691	411.2
337.17978	1546.9
347.2001	338.7
347.29459	3952.3
352.80496	330.2
364.23605	458.9
364.31836	10146.1
365.21118	42276.5
365.2984	8656.8
365.34213	4959.4
366.21259	1493.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GS9
PEPMASS=365.290272
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -70.0202); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GS9
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GS9
SCANS=500
ADDUCT=[M+H]+
EXACTMASS=364.282972362044
FORMULA=N/A
SPLASH=splash10-01b9-1921000000-20bad6e83d7f74ba351e
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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77.00587	36447.9
79.05442	33922.7
81.03402	3016.1
81.07011	121570.3
83.04944	20871.9
83.08571	41064.9
83.1674	1969.7
85.02827	2358.2
85.06501	42637.5
85.10143	13182.8
87.02599	2493.4
87.04427	18592.7
88.07649	3216.0
88.28606	2109.6
89.05978	47970.2
89.84899	2095.8
91.05425	32006.6
91.87138	2111.2
93.06999	71529.9
95.04919	27168.6
95.08563	151071.2
97.03967	9636.8
97.06495	33749.8
97.10132	61967.7
98.10466	2369.1
98.47197	2170.8
98.9843	28281.7
99.04424	18164.3
99.08053	35087.3
100.07594	14270.2
101.04196	3554.9
101.05981	8833.2
101.09624	35122.0
103.03905	84099.4
103.07543	46582.8
105.03345	7958.7
105.06472	1418.4
105.06998	58823.9
107.0491	12162.9
107.0705	18922.6
107.08561	101936.4
109.06506	34287.3
109.10133	113543.3
111.02627	6594.6
111.04436	11800.6
111.07359	3669.6
111.08053	33231.1
111.11697	13906.0
113.05968	12804.4
113.09648	17584.6
115.05582	2640.4
115.07552	21326.9
115.11189	365029.5
117.05477	13551.0
117.06988	15559.0
117.09111	299723.5
119.04901	4511.2
119.08569	77648.5
121.0651	25976.7
121.08607	8951.0
121.10126	88713.4
123.04431	5169.6
123.08054	35434.9
123.10793	4712.3
123.11692	66714.1
125.04224	3177.0
125.06001	13177.9
125.09627	32023.8
125.13336	2718.5
127.03918	2963.4
127.06729	2788.8
127.07546	16801.4
127.11204	11165.4
128.062	2616.7
129.05481	4961.8
129.06966	13697.1
129.09108	2856.4
131.07007	8068.0
131.08554	40339.4
133.06496	14565.8
133.0864	14214.6
133.1013	78072.7
133.11157	4060.3
135.04443	2337.0
135.06476	3287.6
135.08049	32633.0
135.10123	5667.7
135.10622	3359.8
135.11685	68878.0
137.05986	12162.5
137.09642	29136.5
137.13251	27766.8
139.03859	2726.2
139.07527	14702.5
139.1118	18015.1
141.07059	5238.1
141.09113	9367.6
141.12715	4514.1
142.07729	2461.9
143.07034	3032.1
143.07457	3136.0
143.08577	30136.3
143.10658	2374.9
145.06512	8241.3
145.10133	54772.8
147.06538	8550.4
147.0804	24394.7
147.10481	4280.1
147.11694	67171.5
147.12793	4858.8
149.02371	6487.3
149.04129	3280.1
149.06035	8259.9
149.0963	37618.7
149.13275	48994.9
150.13541	2525.7
151.05739	2888.7
151.0757	15847.6
151.09792	4883.8
151.11189	25954.9
151.14848	10698.7
153.09132	17366.7
153.12732	7860.9
155.01036	3561.2
155.07079	4493.1
155.0856	7795.1
155.10658	9657.1
155.14288	4054.5
156.13837	9485.2
157.06531	3685.2
157.10149	37321.1
157.12212	2924.4
157.15881	3268.5
158.11797	7425.5
159.08073	13524.4
159.11717	49599.0
159.13742	3999.1
161.0421	3606.1
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161.09648	28880.6
161.13271	49574.8
163.05724	6985.6
163.07516	10978.6
163.11179	28498.6
163.14841	33304.4
165.03571	2338.0
165.09103	18131.1
165.12737	18575.4
165.16411	4782.4
167.07086	4754.2
167.08455	4492.1
167.10667	14432.6
167.1436	5278.7
169.08791	4447.0
169.10072	13960.4
169.12262	4776.8
169.15912	2941.6
171.08032	8571.0
171.10298	4040.7
171.11688	30785.1
173.06018	2715.6
173.09651	16563.6
173.13272	38390.3
173.15382	442521.1
175.05954	3497.8
175.07564	8582.7
175.11203	22978.4
175.13295	25294.9
175.14839	29952.8
177.07346	6906.4
177.09109	15362.4
177.12759	18654.0
177.16354	16019.5
179.09186	2909.3
179.10646	16709.5
179.1436	14273.3
181.08664	3640.8
181.10133	9356.3
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181.15852	5503.0
183.06717	3779.5
183.10287	2913.1
183.11708	12307.1
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183.17487	2814.5
185.06	2787.0
185.08125	2792.2
185.09636	10324.5
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185.13263	29796.4
187.07579	3006.8
187.11223	14993.2
187.1483	27520.5
189.07301	4660.5
189.09094	10519.8
189.12784	20492.1
189.14374	2635.8
189.14699	2520.6
189.16405	28515.9
191.0706	3136.4
191.08961	5128.9
191.10648	9867.8
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191.16052	4196.7
191.17952	9710.7
193.08533	4810.2
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193.14313	7425.8
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195.11731	14056.9
195.13803	11451.6
195.17455	2604.3
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197.1326	15860.8
199.07527	2653.2
199.1114	10918.4
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203.14368	17413.9
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323.16565	4052.0
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347.25851	65734.8
347.29465	10252.4
365.1749	33167.7
365.22281	76280.9
365.26968	7697.6
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GSA
PEPMASS=365.298218
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -70.0123; sirius atomic difference: -3C, -2H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GSA
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GSA
SCANS=501
ADDUCT=[M+H]+
EXACTMASS=364.290917773438
FORMULA=N/A
SPLASH=splash10-014j-0139000000-1e17064c14d3cdea0f99
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap Velos
IONIZATION=ESI
CHROMATOGRAPHY=LC
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181.25293	8.7
183.26372	29.2
185.33362	15.3
195.18762	18.8
203.05624	32.8
204.12546	11.1
213.03	16.5
217.18008	13.2
217.95682	10.3
220.14258	15.1
223.13702	18.9
225.2056	21.1
227.31512	8.1
229.23956	9.2
231.05508	10.6
235.20975	43.9
239.51886	13.2
243.19717	29.9
245.14188	39.9
247.32751	19.1
248.1409	28.4
249.23859	197.3
253.17627	22.7
254.45029	14.0
263.31812	43.3
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266.03073	11.6
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273.39944	15.9
275.26999	15.1
276.26572	9.4
277.5047	16.1
280.94098	47.3
281.81131	15.9
283.22198	62.6
289.04877	10.8
291.08505	24.2
292.44745	8.5
293.34122	12.1
294.44617	16.3
299.18777	14.2
304.28192	5.4
305.12082	113.8
307.13672	93.4
309.4039	10.2
315.35745	14.7
319.36462	47.9
320.33594	62.6
321.1131	47.2
322.20297	36.6
323.10556	64.4
329.28394	32.6
330.28598	17.5
331.504	22.1
332.43964	10.6
333.4462	18.0
334.66687	16.8
335.27927	20.0
337.27173	39.3
338.26248	22.1
346.14417	17.4
347.29877	646.2
348.12396	85.1
362.70938	8.9
365.31018	1132.7
366.38605	56.5
448.52869	9.1
555.69519	8.3
677.33972	8.3
711.67596	4.7
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GSB
PEPMASS=365.299133
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -70.0114; sirius atomic difference: -8C, -2H, 2N); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GSB
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GSB
SCANS=502
ADDUCT=[M+H]+
EXACTMASS=364.291833300781
FORMULA=N/A
SPLASH=splash10-014i-0019000000-3023589d68f0641cc996
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap Velos
IONIZATION=ESI
CHROMATOGRAPHY=LC
81.17882	4.6
83.13711	13.6
99.04517	10.5
100.17247	35.7
101.06702	4.6
127.09173	7.6
133.06155	6.7
137.01933	13.6
139.29596	7.2
145.88377	4.0
150.05963	5.8
151.02475	59.6
153.28522	9.7
157.0842	8.6
159.1716	16.6
165.06853	5.2
166.03535	38.3
171.02499	12.6
175.12628	10.7
177.16074	25.4
184.08492	12.1
189.23233	25.8
193.18433	32.2
195.09937	20.6
201.04507	20.7
205.2637	7.4
206.17236	13.3
210.93958	21.0
216.08829	6.1
217.08017	16.9
219.01926	23.9
221.97977	7.2
223.73523	16.6
225.18036	39.2
227.1387	29.7
229.04388	15.9
233.21298	33.3
235.11957	7.2
242.5976	8.8
247.15598	49.6
248.0108	25.4
249.1973	91.5
249.83206	53.2
253.13885	22.7
262.15753	29.9
265.12021	21.4
266.12408	20.2
267.17004	45.1
269.16284	17.8
271.09555	14.1
273.20432	10.3
275.366	5.3
277.1517	61.4
278.01453	11.5
279.96985	9.2
280.89227	92.2
281.80237	14.5
285.09827	6.3
290.16681	8.5
291.38095	66.0
292.15591	49.8
295.25629	22.7
297.34106	25.7
299.0788	5.9
301.22925	20.3
301.92816	25.5
303.1796	40.6
304.09003	25.6
305.14359	172.5
306.17926	40.0
307.19608	110.0
309.27289	8.6
310.28537	11.4
313.19467	15.6
315.30219	63.1
319.23941	105.4
321.13925	105.6
322.11365	9.6
323.1062	103.7
324.09869	10.4
329.28632	69.9
333.51981	18.9
337.29401	35.6
347.29303	985.5
348.34393	92.7
356.33301	50.5
364.35831	45.7
365.27704	2935.8
366.32001	25.6
374.44852	8.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GSC
PEPMASS=365.3
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -70.0105; sirius atomic difference: -3C, -2H, -2O; buddy atomic difference: -8C, -2H, 2N); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GSC
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GSC
SCANS=503
ADDUCT=[M+H]+
EXACTMASS=364.2927
FORMULA=N/A
SPLASH=splash10-05nb-9702000000-3a20c63a00d654ffcd20
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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50.70156	958.1
55.01833	1335.5
55.05467	15332.8
55.39419	933.6
57.03393	5941.4
57.07038	46195.0
57.07301	2444.0
59.04955	3101.7
60.0446	1124.6
67.0546	27986.9
69.03379	1690.1
69.06672	2110.8
69.07022	36571.4
70.06553	4573.3
71.04946	8243.0
71.08584	41001.8
71.08961	2291.9
72.08907	2019.2
73.02847	2428.6
79.05447	11799.0
81.03353	1999.2
81.07008	58422.0
83.04926	6394.3
83.08575	32014.8
84.5605	1226.9
85.02863	2521.3
85.06499	9636.4
85.10128	26188.3
87.04413	22101.4
89.05975	16286.5
91.05443	9649.4
93.06989	25665.4
95.04924	7366.9
95.08558	79970.2
96.08871	2334.9
97.06478	10721.7
97.10123	27547.5
98.05993	1857.8
98.10435	1405.5
99.04385	4544.4
99.08034	8712.7
101.05972	12903.1
103.03879	1460.4
105.07008	12670.4
107.07036	7758.9
107.08546	23014.5
109.06491	8863.1
109.10125	50987.2
111.04388	4890.2
111.08014	9154.0
111.11688	12945.6
112.08656	2004.5
113.09618	5331.2
115.07526	1801.9
117.0701	1575.4
119.08555	25610.4
121.06485	8819.7
121.10121	23238.7
123.07974	8739.0
123.11667	22532.1
124.12032	1440.7
125.09611	6226.3
125.13196	1660.0
127.07547	5442.5
127.11186	2053.4
129.07094	1259.2
131.08545	4775.8
133.08585	2374.2
133.10129	19988.9
135.08008	5551.2
135.11676	19673.4
136.12025	1785.8
137.09595	12540.0
137.1328	14901.4
138.05481	2017.6
139.07564	2988.2
139.11208	2488.0
141.09103	1769.8
141.12744	2009.7
143.08636	1960.6
145.10172	4732.3
147.11659	12208.6
149.09607	3002.4
149.13289	13345.3
151.09674	2685.5
151.11172	9367.4
151.14767	5865.3
153.09056	5997.9
155.10695	1673.6
155.14268	1807.9
157.10095	2388.3
159.1169	5567.5
161.13249	10519.7
163.11183	2042.0
163.14841	5531.9
164.15274	1635.1
165.0903	2338.5
165.12746	2458.4
165.16371	1783.5
167.10709	2424.2
167.1423	1530.5
171.11671	2047.8
173.13268	2613.7
175.11113	2117.8
175.14809	8295.4
177.12782	1340.7
177.16394	5467.4
179.1066	2316.3
183.13814	1647.5
187.14929	1841.0
189.12717	2123.6
189.16374	2519.4
191.17938	2455.9
193.12231	5023.2
193.15797	1380.3
193.19537	2572.5
199.14728	1473.6
203.14394	1788.1
203.17996	4820.1
205.12306	1922.6
211.20566	15492.4
217.1949	1802.2
219.21155	1814.8
221.18814	1901.2
223.1683	1502.9
231.21077	2532.6
245.22729	1991.4
249.1839	3125.9
249.22076	3139.1
251.23529	1692.2
263.20175	1879.7
263.2374	5263.1
287.272	2416.0
301.28922	5258.0
311.27341	2013.2
319.2984	4987.0
323.23932	5333.8
325.25595	2322.3
329.28415	10210.5
329.3194	1840.3
330.28763	1371.9
337.30966	9604.2
338.31354	1458.6
347.25766	3515.3
347.29449	42270.5
348.29575	2377.9
364.29004	5928.8
365.15723	1779.7
365.20157	1944.9
365.24973	8740.2
365.30548	52019.4
366.25156	2794.6
366.30515	9058.0
366.3754	1733.4
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GSD
PEPMASS=365.304905
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -70.0056; sirius atomic difference: -3C, -2H, -2O; buddy atomic difference: -3C, -2H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GSD
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GSD
SCANS=504
ADDUCT=[M+H]+
EXACTMASS=364.297605269747
FORMULA=N/A
SPLASH=splash10-05nb-9812000000-49a7228ebde136f2f8a5
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
55.01828	5806.7
55.05206	2020.5
55.0547	31797.6
57.03399	8382.8
57.07035	120925.8
59.04954	1807.0
65.36658	1285.1
67.05457	90574.8
68.25681	1094.1
69.03385	1737.5
69.07019	67646.9
71.04947	10148.0
71.08192	2197.4
71.0858	38889.6
73.0649	2868.6
74.09656	1370.7
74.81937	1139.1
79.0544	45290.5
80.69711	1171.8
81.03352	3849.7
81.07001	159316.1
83.04932	10979.0
83.08093	2700.1
83.08564	44277.9
85.06483	12122.1
85.10117	9115.9
87.08043	1919.5
91.05421	19334.5
93.06986	89284.3
95.04907	8529.4
95.08548	148747.9
97.06479	27729.8
97.10111	26973.5
99.0802	5848.1
101.05969	3321.4
105.0698	34582.0
107.04894	1746.8
107.08547	79309.2
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109.10115	84174.0
111.08034	15598.5
111.11666	10752.6
113.09595	5199.7
115.07557	1514.4
117.0696	7022.5
119.08551	29731.8
121.06482	2587.8
121.10112	96796.0
123.08019	4500.4
123.11673	25842.5
125.09596	7699.8
125.13228	2234.4
127.07467	1669.2
127.11163	29257.8
129.06961	3239.8
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131.08549	20405.3
133.10109	27761.8
135.08043	3923.6
135.11673	84977.0
137.09579	5984.5
137.13242	9002.0
139.11188	9519.1
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141.25563	1359.4
143.08542	5078.4
145.10101	21239.4
147.11679	17690.8
149.09624	4052.2
149.13252	42111.0
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151.14764	5176.2
153.12737	20135.7
155.14291	1575.1
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161.13234	12050.2
163.11206	7022.9
163.14821	17481.8
165.12773	3750.4
165.16399	2699.2
167.10616	2862.7
167.14282	11830.6
169.15851	3976.8
171.11653	5597.0
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175.14809	10576.3
177.12704	3430.0
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179.14264	6514.9
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183.17441	1471.3
185.13237	9208.4
187.14851	8890.7
189.16321	10031.1
191.14302	6248.7
191.17892	10329.4
193.15826	9425.4
195.13736	3422.8
195.17386	5066.0
197.1532	3349.0
199.13226	3246.3
199.1487	3245.6
201.16292	2524.0
203.17912	5914.0
205.15871	12749.8
205.1944	6952.4
207.17479	7905.5
209.15289	1841.1
211.16914	2826.3
213.16338	3944.2
215.17841	1607.5
217.14294	18046.5
217.19434	2314.2
219.21025	2785.7
221.15355	3914.8
221.18993	14570.5
223.16924	2099.9
227.17923	2173.9
229.19441	3266.9
231.15851	13293.2
231.21065	2515.6
233.18953	2148.2
235.16936	5866.1
235.20547	3785.8
245.22623	1659.9
247.20474	1762.7
249.18494	9017.7
249.2207	2434.5
263.20016	7672.0
265.21567	2897.2
277.21591	6559.1
291.23102	2222.4
301.25513	1770.7
301.28824	3755.7
311.27188	8495.1
319.29965	8482.3
329.28351	26800.8
347.29437	159489.7
365.13559	5478.7
365.30487	112987.5
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GSE
PEPMASS=365.303457
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=28.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -70.007; sirius atomic difference: -8C, -2H, 2N; buddy atomic difference: -3C, -2H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GSE
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GSE
SCANS=505
ADDUCT=[M+H]+
EXACTMASS=364.29615714
FORMULA=N/A
SPLASH=splash10-00kb-1659000000-126b4780a96b9aabe1b3
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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83.08229	192.0
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86.06055	184.0
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87.18558	20.0
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91.05167	128.0
93.07178	320.0
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103.07037	20.0
105.0689	244.0
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109.10241	188.0
111.44904	20.0
113.13235	212.0
114.07108	20.0
114.62383	20.0
119.07966	156.0
120.08537	228.0
121.0984	168.0
122.1047	180.0
123.11295	228.0
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127.22556	20.0
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147.11407	176.0
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161.2206	48.0
162.10028	148.0
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166.0731	44.0
167.10857	204.0
167.76581	200.0
171.11977	208.0
171.17178	184.0
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175.10886	172.0
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176.15222	240.0
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179.11282	220.0
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183.18187	180.0
185.59267	76.0
187.63231	20.0
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200.14923	248.0
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224.15152	20.0
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235.11716	276.0
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238.11418	240.0
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239.19838	300.0
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246.63182	20.0
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255.21019	124.0
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345.27368	44.0
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360.99789	20.0
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1958.51147	20.0
1979.32214	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GSF
PEPMASS=365.303991
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=28.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -70.0065; sirius atomic difference: -8C, -2H, 2N; buddy atomic difference: -3C, -2H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GSF
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GSF
SCANS=506
ADDUCT=[M+H]+
EXACTMASS=364.29669091
FORMULA=N/A
SPLASH=splash10-0a4i-1914000000-3ed3382d3a32fedccf8d
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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288.2832	28.0
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347.29568	23.0
363.25571	26.0
364.31787	21.0
365.25812	30.0
365.29797	40.0
367.33453	24.0
368.07404	19.0
368.33173	16.0
368.36874	36.0
391.48297	19.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GSG
PEPMASS=365.304282
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -70.0062; sirius atomic difference: -3C, -2H, -2O; buddy atomic difference: -3C, -2H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GSG
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GSG
SCANS=507
ADDUCT=[M+H]+
EXACTMASS=364.296981916674
FORMULA=N/A
SPLASH=splash10-0600-2912000000-b7b4e99c789f2eed0ac2
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive Plus
IONIZATION=ESI
CHROMATOGRAPHY=LC
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365.11835	17202.1
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365.26398	4092.9
365.30032	10510.1
366.11954	2337.5
366.15756	10435.7
366.19928	7514.1
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GSH
PEPMASS=365.304142
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=28.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -70.0064; sirius atomic difference: -3C, -2H, -2O; buddy atomic difference: -3C, -2H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GSH
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GSH
SCANS=508
ADDUCT=[M+H]+
EXACTMASS=364.29684176
FORMULA=N/A
SPLASH=splash10-0002-0649000000-696b3e8d87c178a9039e
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GSI
PEPMASS=365.304731
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -70.0058; sirius atomic difference: -4C, -2H, 2N, -3O; buddy atomic difference: -3C, -2H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GSI
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GSI
SCANS=509
ADDUCT=[M+H]+
EXACTMASS=364.297431097549
FORMULA=N/A
SPLASH=splash10-0k92-5912000000-3f7ab2a66eb997fcf16a
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive HF
IONIZATION=ESI
CHROMATOGRAPHY=LC
53.57007	1638.2
55.05503	5021.0
57.0705	12002.6
58.3033	1741.1
60.53827	1505.3
62.67705	1685.3
67.05482	5005.3
69.07052	16994.5
71.08621	9062.7
71.1756	1786.5
79.05464	2607.9
81.07042	22875.2
83.08596	13349.6
85.10168	4856.3
90.96814	1756.2
91.05456	2508.1
93.07019	6262.0
95.08604	35811.9
97.10161	13552.0
105.07034	8311.3
107.08591	15432.9
108.05634	1733.8
109.10138	22209.2
111.11704	7410.6
119.0859	11155.2
121.10122	9669.5
123.1171	14980.5
125.09584	2684.6
125.13261	2257.9
129.23666	1707.6
130.69005	1842.1
133.10126	8844.1
135.11671	7937.6
137.13239	6876.6
139.07501	3174.6
145.10179	2701.3
147.11688	15763.2
149.13249	9081.4
151.1487	3678.6
153.091	4739.6
157.10138	5113.4
159.117	3682.7
161.13226	16105.2
163.14816	4328.6
175.1142	1702.9
175.14801	11232.3
177.16354	2539.2
185.13333	2281.5
189.1252	1806.3
189.1638	16287.2
191.18036	2710.9
193.12242	5220.3
193.19551	2027.4
199.14897	3419.7
203.14267	2464.9
203.17937	3920.7
205.19513	2271.2
207.13823	2869.4
207.21025	2728.0
213.16386	1815.1
217.15778	6112.3
217.19501	3462.2
219.31921	10956.2
241.19484	2084.9
301.25299	3455.0
301.28897	40373.6
311.27448	8909.8
329.28403	14831.0
347.29538	5364.7
365.31635	5588.6
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GSJ
PEPMASS=365.304701
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -70.0058; sirius atomic difference: -3C, -2H, -2O; buddy atomic difference: -3C, -2H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GSJ
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GSJ
SCANS=510
ADDUCT=[M+H]+
EXACTMASS=364.297400992883
FORMULA=N/A
SPLASH=splash10-067j-9516000000-577e946b0be1847330ee
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
55.05515	3551.4
56.96571	2922.2
56.99386	983.1
57.03438	8467.8
57.07083	2243.1
59.98862	923.3
67.05502	10305.9
69.07059	7134.2
71.05	2885.3
71.08646	1137.7
79.05479	1561.9
81.07056	23553.5
83.08616	7871.7
85.06552	5112.0
87.82158	1145.5
91.05442	1209.5
93.07056	5427.3
95.08605	35549.8
97.06528	1382.0
97.10174	7916.7
107.08613	4536.8
109.10159	23355.1
111.0444	1532.1
111.08098	1301.3
111.11792	1882.7
119.08592	2855.2
121.10163	6536.9
123.1172	11012.3
133.10181	2628.2
135.11708	5258.8
137.13274	5593.6
147.11707	2786.8
149.13293	2995.8
151.14758	1735.4
161.1324	1447.3
163.14845	1916.8
167.52486	1377.6
191.18044	1259.8
218.42235	1419.5
255.23375	1692.6
283.19449	12972.3
301.20642	3463.4
301.28836	2123.4
319.29996	6151.0
329.28491	2583.4
337.30972	20495.7
347.29504	4753.6
365.26553	7017.6
365.30542	45324.6
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GSK
PEPMASS=365.304769
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -70.0057; sirius atomic difference: -3C, -2H, -2O; buddy atomic difference: -3C, -2H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GSK
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GSK
SCANS=511
ADDUCT=[M+H]+
EXACTMASS=364.297468655315
FORMULA=N/A
SPLASH=splash10-000b-9831000000-838c6ffa2f70bfb457b6
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
51.27294	3297.5
55.05515	7070.1
56.8211	3765.3
57.03429	4353.9
57.07059	7514.8
67.05495	35700.6
69.07056	15924.9
71.05002	4942.2
71.08604	5373.3
79.0549	8983.2
81.07043	84409.4
83.08596	27183.9
85.06546	7599.4
91.05473	40387.0
93.07005	14363.5
95.08595	286526.2
95.0922	9254.9
96.61721	4853.1
97.06521	7674.6
97.10168	20193.9
99.0807	10259.4
105.07008	30312.9
107.08569	23421.0
108.14775	4078.4
109.10144	61731.7
111.11721	7053.3
113.09644	5204.5
117.07037	10139.8
119.08572	18253.8
121.10134	48884.3
123.11701	36309.9
129.06993	6223.9
131.08592	11347.4
133.10127	28475.3
135.11676	46465.3
137.13219	10552.7
139.95502	4611.1
143.08572	6580.7
145.1011	18092.1
147.11702	28660.6
149.13237	17673.5
151.14766	6783.6
153.12802	4734.6
157.1012	12882.5
159.11668	11175.9
161.13226	19550.1
163.14775	8228.7
171.11705	16033.2
173.13249	8995.6
174.23743	5123.6
175.14838	11693.6
177.16269	4976.2
185.13235	13437.0
189.16432	5910.1
199.14761	8450.4
213.16364	5929.0
215.17957	10497.5
217.19528	35603.6
225.53673	4846.6
235.20549	142896.6
237.22124	7848.0
311.27246	40355.7
329.28296	76817.7
347.29358	11297.5
365.28043	6123.8
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GSL
PEPMASS=365.304972
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -70.0055; sirius atomic difference: -3C, -2H, -2O; buddy atomic difference: -3C, -2H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GSL
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GSL
SCANS=512
ADDUCT=[M+H]+
EXACTMASS=364.297671722172
FORMULA=N/A
SPLASH=splash10-0adm-0911000000-30656f7c6c70d5af5f13
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
105.07008	6650.1
107.08566	24134.6
108.08878	1552.0
109.10132	40785.9
110.10452	1909.4
111.08045	4686.5
111.11684	6175.3
113.09627	7562.1
119.08564	10031.9
121.10129	22392.2
122.10491	1510.9
122.49758	1135.7
123.11686	13907.6
125.09631	12181.1
126.06288	1238.7
133.09706	1389.8
133.10136	16317.9
133.55464	1129.1
135.11693	11874.6
136.12071	1649.6
137.09621	3685.8
137.1326	3788.2
139.11185	4938.3
139.35541	1334.0
141.06177	1271.0
145.10098	2823.5
147.11694	10555.7
149.13274	46200.2
150.136	1840.5
151.11208	6149.8
157.10149	1830.4
159.11722	5755.4
161.13269	6186.1
163.14822	6627.6
165.16376	4328.5
167.14331	11012.0
173.13275	3508.2
175.1483	26898.6
176.15158	1520.0
177.16365	3868.9
179.1429	2109.2
181.15877	2572.4
187.14822	4856.7
189.16383	6035.9
193.15895	44954.7
194.16182	2200.9
201.16393	4441.4
203.1792	1694.4
205.15897	6565.0
211.16956	12135.7
212.17326	1479.0
215.17949	3699.4
217.1942	1348.9
219.17479	2588.9
223.16966	3443.3
227.18004	1792.5
255.21129	2401.3
258.15829	1321.8
259.64746	1225.4
269.2276	1481.8
271.24246	1561.8
283.21756	1500.9
311.27386	5066.4
313.61942	1295.0
314.49728	2098.2
314.51105	1407.1
329.28381	9962.9
347.29501	16964.4
348.29694	2235.2
365.3056	5711.5
379.22891	1350.3
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GSM
PEPMASS=365.3047
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -70.0058; sirius atomic difference: -3C, -2H, -2O; buddy atomic difference: -3C, -2H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GSM
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GSM
SCANS=513
ADDUCT=[M+H]+
EXACTMASS=364.2974
FORMULA=N/A
SPLASH=splash10-014j-9824000000-154e7be3e329f9ffebea
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
55.01828	5061.0
55.05202	2002.8
55.0547	38765.6
55.43436	1533.3
57.03397	3018.2
57.07029	23535.9
58.271	1453.3
65.03893	1780.6
66.51901	1441.2
67.05454	121095.5
69.03377	7401.5
69.07015	49003.9
69.07372	3326.7
69.85888	1627.9
71.04943	15622.9
71.08578	125937.7
72.08101	3019.8
77.7382	1493.1
79.05437	32925.5
81.03343	2060.2
81.06998	107463.6
83.04921	9867.1
83.08562	54600.2
85.06475	13153.4
85.10124	7288.6
87.04411	4342.3
91.05412	20468.3
93.06985	58624.1
95.04903	10259.8
95.08547	93184.0
96.01817	5138.1
97.06472	14474.9
97.10113	90283.5
99.08041	79469.3
101.05958	3057.0
105.06969	20504.4
105.16513	2114.6
107.07812	3918.2
107.08543	64226.6
109.0261	2931.2
109.06471	10213.6
109.10112	94259.9
111.08029	10119.8
111.11668	5317.7
113.09608	5060.3
117.06983	7802.9
119.08539	23789.8
121.06504	3851.9
121.10111	51197.3
123.08047	6533.3
123.11682	20846.4
125.09605	70360.1
129.06937	5217.3
131.0856	15366.7
133.06432	2252.5
133.10114	24078.7
135.08046	8227.1
135.11679	36286.9
135.12639	1343.5
137.09595	7300.4
137.13258	13393.6
139.11145	11702.5
141.09105	2472.5
141.1272	2974.9
143.08588	3204.6
143.10617	5130.9
145.10115	14724.3
147.08087	3594.3
147.11662	25362.8
149.0955	7302.9
149.13237	26354.2
151.11177	7629.9
151.14798	5778.6
153.091	8399.5
157.10092	5143.4
159.10503	1856.2
159.11688	11280.1
161.09641	2394.2
161.13222	29302.7
163.11124	13365.5
163.14804	19245.8
165.0889	2898.2
165.12747	10492.2
165.16393	2734.2
167.10593	3048.0
167.14105	1993.5
171.10164	6590.4
171.11673	6511.6
173.11897	2743.4
173.13254	7829.8
175.11223	2969.7
175.14764	17385.3
177.12762	6018.3
177.16373	8198.5
178.17505	1881.3
179.06766	5218.5
179.1062	4180.5
179.14268	2532.0
179.17879	2522.2
181.1223	4440.6
181.1581	2220.0
185.13231	7304.8
187.14798	5396.1
189.11191	39451.3
189.12712	3269.8
189.16374	6214.8
191.10434	5794.0
191.17929	5530.7
193.12238	5318.2
195.13792	2193.4
199.14801	5372.3
201.16344	3964.3
203.17926	7955.5
205.19472	9894.2
207.17467	4759.9
207.211	8657.8
209.11472	3066.7
209.19002	3609.5
211.92836	1809.3
213.16345	2388.0
215.17946	2691.2
217.19511	7505.5
219.1377	2480.8
219.20993	6130.1
221.15506	2137.2
221.18991	51442.8
223.20448	2661.5
231.21036	21934.8
233.19066	2255.9
233.22668	3447.4
235.13034	46132.3
235.16762	3138.0
235.20496	11094.2
237.18542	2813.3
241.19525	4451.7
243.20937	3150.5
245.19041	2465.7
245.22701	3002.9
247.20544	2067.8
249.18408	2393.1
249.22131	28377.6
251.20021	2713.9
255.20941	4010.1
261.22165	5123.4
263.20081	4773.6
263.23767	1849.8
273.18497	2342.1
277.14096	10343.4
277.21616	19283.0
279.23279	2917.5
291.19861	3967.9
291.23169	12903.3
295.22565	4449.1
301.21408	2233.1
301.29065	3018.2
311.27344	4895.2
319.22543	2453.5
319.29987	5389.4
329.21143	5040.1
329.28329	17622.7
331.22354	3075.5
337.30841	1892.2
347.22226	10904.0
347.29425	140919.1
348.22455	2456.7
365.23022	98314.2
365.26587	155442.9
365.30597	90809.0
366.23526	5650.7
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GSN
PEPMASS=365.304775
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -70.0057; sirius atomic difference: -3C, -2H, -2O; buddy atomic difference: -3C, -2H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GSN
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GSN
SCANS=514
ADDUCT=[M+H]+
EXACTMASS=364.297474802751
FORMULA=N/A
SPLASH=splash10-05fr-9601000000-d64bb4d26d4af44fb889
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive HF
IONIZATION=ESI
CHROMATOGRAPHY=LC
52.47142	2435.4
53.03926	5006.5
55.01846	10037.4
55.05492	37343.2
55.91035	2827.1
56.05821	4369.7
57.03407	9843.6
57.06717	2583.6
57.07054	184808.3
57.07362	2826.1
57.98508	2438.6
58.06565	2552.9
58.07387	7345.6
59.04972	12613.7
60.04498	3777.4
61.58686	2523.3
63.01482	2533.4
65.03923	2635.5
65.32726	2457.7
65.77644	2824.0
67.05482	115806.9
67.05894	5176.7
68.05796	8081.8
69.034	8633.1
69.06632	5017.7
69.07046	95391.9
70.07366	5564.2
71.0498	18165.1
71.08611	55259.3
74.09698	418324.1
74.1014	9423.6
74.10405	4742.9
75.10026	5491.8
79.05479	45297.2
81.0336	3358.0
81.06499	5703.8
81.0704	155586.5
81.07551	3383.3
82.07346	11803.7
83.04958	18565.7
83.08604	61377.9
84.08076	2696.3
84.08927	3534.7
85.0652	18174.0
85.10152	9719.8
91.0489	3375.2
91.05457	19254.5
93.06381	5411.9
93.0703	97494.6
94.07364	6449.4
95.04971	15713.6
95.08591	143359.6
96.08899	10211.8
97.0652	36505.7
97.10157	26742.1
99.04398	8362.9
99.08051	8167.5
101.0599	6229.5
105.07007	36910.4
107.04914	4675.7
107.0858	117945.1
108.08896	11880.1
109.06463	12493.9
109.10137	75227.5
110.10438	5545.3
111.08064	19796.7
111.11668	10787.9
113.05947	5006.0
113.09561	7161.6
117.06976	8732.3
119.08558	35967.8
120.08881	5096.5
121.06469	5818.0
121.1013	95562.0
122.10422	11809.6
123.08075	13497.1
123.11689	31642.0
124.12048	5656.3
125.09588	11594.1
127.07487	5643.8
127.11143	27159.2
129.06956	3886.0
131.08537	23285.4
133.10095	35884.8
135.08	8899.3
135.11679	71563.5
136.12054	6011.8
137.05952	4228.7
137.09598	13031.4
137.13239	11643.2
139.07469	4130.1
139.11119	8597.7
140.60345	2714.3
141.1273	14963.4
143.08568	7437.5
144.08902	3065.8
145.06439	3948.5
145.10107	22594.1
147.07983	7489.9
147.11679	24451.7
149.09622	18356.7
149.13235	40029.6
150.13577	6052.4
151.11145	9197.1
153.09079	3306.1
153.12744	15069.4
155.08511	5923.8
157.10095	13047.7
159.07927	3640.0
159.1169	18899.7
161.09567	3621.4
161.13268	15874.2
163.07562	4382.5
163.11128	12613.0
163.14804	17945.1
164.15224	3344.2
165.09013	3457.2
165.12733	5242.4
167.10674	48210.1
167.14272	9063.9
168.10979	3308.4
169.10155	3574.5
169.15874	3272.3
171.11603	11060.1
173.09506	4638.5
173.13248	18035.6
175.11124	5887.7
175.14775	10956.1
177.12711	6522.0
177.16379	13224.7
179.10718	4449.5
179.14276	4078.3
181.12169	5626.2
181.15836	6933.0
183.11627	5162.7
185.09726	3223.9
185.13162	9952.5
187.1478	7897.5
189.1268	5050.7
189.16318	9132.5
191.1432	5534.8
191.17888	11668.6
192.18184	3996.8
193.15788	7158.4
195.11723	4943.4
195.13637	4476.7
195.17358	3032.8
197.13203	9446.7
199.11166	4866.4
199.14777	9212.9
201.09172	3787.2
201.1268	4211.1
203.10661	2687.4
203.14275	4392.1
203.17822	6648.9
205.15852	9330.9
207.17407	6177.9
211.14795	4390.8
213.16306	5938.1
215.17918	4815.7
217.12106	4449.8
217.14157	6182.3
217.19376	3076.7
217.47742	15924.4
217.50293	4649.6
219.20959	4513.9
221.18877	9438.4
229.12215	3871.9
231.15825	6385.6
235.17039	4111.8
239.17865	6512.5
245.15378	2925.6
245.18852	4208.6
249.18535	4231.7
259.20459	12606.1
263.20068	6511.1
269.18973	3873.0
273.18414	3463.9
277.21643	3653.3
285.18637	6722.2
287.19904	8508.5
295.16641	3316.8
303.19492	4239.5
303.31973	4686.4
305.21054	4854.0
319.29691	4422.5
329.28461	14107.9
330.2869	4817.2
333.20441	4246.7
347.29404	75666.3
348.29767	19509.6
365.3042	39474.7
366.24396	5707.4
366.30414	15978.1
367.14618	5241.3
367.30533	3379.8
368.255	18297.1
368.31186	6424.8
369.16376	5403.7
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GSO
PEPMASS=365.304626
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=28.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -70.0059; sirius atomic difference: -8C, -2H, 2N; buddy atomic difference: -3C, -2H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GSO
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GSO
SCANS=515
ADDUCT=[M+H]+
EXACTMASS=364.29732635
FORMULA=N/A
SPLASH=splash10-00kb-0759000000-26c248c67e32096ccd00
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
82.04375	20.0
85.10357	228.0
88.746	20.0
89.06091	152.0
91.05499	104.0
95.08573	560.0
95.34412	20.0
96.88577	20.0
97.102	272.0
98.03387	20.0
105.06857	204.0
108.9054	20.0
109.10352	240.0
111.04227	296.0
116.06475	216.0
119.40382	20.0
119.54723	20.0
121.10398	312.0
121.41728	20.0
122.63828	328.0
123.10494	276.0
123.11365	212.0
124.08674	160.0
124.3371	40.0
128.44258	20.0
131.08078	60.0
133.10124	816.0
133.15329	68.0
135.11493	224.0
137.06531	180.0
137.09125	220.0
138.14035	160.0
139.07655	176.0
139.11406	248.0
141.12369	188.0
143.13585	176.0
145.09518	168.0
145.16463	20.0
146.02098	20.0
147.11198	212.0
149.14386	324.0
149.50801	20.0
151.07509	104.0
151.09796	424.0
153.08881	380.0
154.10046	180.0
155.0966	280.0
155.14116	208.0
156.19034	20.0
157.10349	220.0
159.11684	472.0
160.12039	236.0
161.13072	80.0
162.13371	228.0
165.12973	292.0
165.15871	280.0
171.13303	176.0
173.1286	204.0
174.14206	284.0
175.10619	156.0
175.14827	148.0
176.63792	56.0
176.97363	196.0
177.16675	208.0
178.16307	152.0
179.17284	64.0
183.14355	256.0
187.14418	168.0
189.16481	220.0
191.17979	184.0
191.58957	116.0
193.12256	188.0
194.11841	236.0
200.0713	20.0
200.60593	240.0
201.17229	52.0
203.14238	68.0
204.14949	176.0
205.12778	228.0
205.20181	168.0
206.03134	20.0
207.13713	236.0
209.17065	232.0
210.87622	20.0
211.07545	240.0
211.09567	60.0
212.46118	132.0
217.15793	196.0
217.19894	256.0
218.11694	272.0
219.17038	208.0
221.2343	176.0
223.18423	112.0
225.12183	196.0
229.19066	260.0
230.12761	52.0
231.22061	220.0
232.18289	132.0
233.72731	20.0
233.83066	76.0
235.20062	160.0
239.23836	440.0
241.13708	172.0
241.2019	292.0
245.18562	168.0
249.06389	172.0
249.19255	244.0
250.17577	80.0
250.25752	152.0
254.0583	228.0
255.21785	252.0
261.25714	160.0
263.20694	208.0
265.10461	180.0
265.13376	180.0
267.16074	292.0
267.22574	160.0
269.22156	148.0
274.08392	160.0
277.21616	144.0
279.26218	20.0
281.17566	240.0
285.39157	20.0
287.27066	404.0
288.2702	140.0
289.60837	20.0
290.46155	20.0
293.55972	20.0
297.24985	124.0
301.29843	232.0
302.28537	148.0
303.26779	216.0
304.29688	196.0
317.29504	68.0
318.28024	160.0
319.30057	132.0
321.23077	224.0
321.28195	128.0
321.31802	224.0
322.23633	216.0
322.27557	136.0
324.55652	20.0
326.19888	56.0
326.30301	104.0
326.96771	20.0
328.46841	20.0
329.2832	364.0
329.69455	20.0
331.2558	200.0
335.19681	180.0
345.19937	176.0
345.27859	216.0
345.98654	20.0
347.29733	1304.0
347.35236	204.0
347.3894	56.0
347.43387	52.0
348.17908	180.0
348.29724	512.0
349.21158	184.0
349.30386	708.0
349.35593	204.0
349.38943	56.0
350.13672	80.0
350.21484	172.0
350.26694	216.0
350.30807	216.0
350.33392	296.0
351.75674	92.0
353.67206	152.0
363.16751	200.0
363.19781	204.0
363.28622	620.0
363.40622	188.0
363.86115	60.0
364.18735	152.0
364.24298	160.0
364.26187	148.0
364.29971	276.0
365.12744	156.0
365.18637	96.0
365.2464	172.0
365.29633	468.0
365.33826	384.0
366.20932	240.0
366.2948	212.0
366.3421	184.0
366.37204	136.0
366.4101	220.0
366.88211	64.0
367.21741	240.0
367.2663	480.0
367.32843	684.0
367.74698	64.0
368.16263	204.0
368.3291	252.0
368.3576	192.0
374.26797	124.0
385.3248	212.0
392.0188	20.0
397.45358	20.0
404.0199	20.0
413.72354	20.0
417.41544	136.0
418.27289	20.0
427.7504	224.0
444.35892	20.0
472.42584	20.0
479.80869	20.0
484.54504	20.0
485.18414	20.0
514.71368	76.0
528.65314	20.0
551.87115	20.0
623.58533	20.0
652.02527	20.0
671.05603	20.0
711.97418	20.0
719.61182	20.0
768.79926	20.0
783.54254	20.0
806.90228	20.0
827.51416	20.0
870.3269	20.0
899.02747	20.0
985.73059	20.0
1086.89197	20.0
1106.35193	20.0
1138.54041	20.0
1178.4679	20.0
1229.19666	20.0
1291.43213	20.0
1292.78992	20.0
1462.28076	20.0
1583.39514	20.0
1659.32385	20.0
1660.44165	20.0
1686.04883	20.0
1723.13086	20.0
1839.50732	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GSP
PEPMASS=365.304784
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -70.0057; sirius atomic difference: -4C, -2H, 2N, -3O; buddy atomic difference: -3C, -2H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GSP
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GSP
SCANS=516
ADDUCT=[M+H]+
EXACTMASS=364.297483849667
FORMULA=N/A
SPLASH=splash10-067j-9400000000-be6d70edd64b281c7611
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive HF
IONIZATION=ESI
CHROMATOGRAPHY=LC
53.00313	1528.0
53.03951	3619.2
55.01644	1881.7
55.01866	74594.7
55.02181	1726.3
55.05505	151618.2
55.06144	1473.2
57.03422	7819.6
57.0707	72461.8
59.04995	6132.5
63.31286	1155.5
67.0509	2668.5
67.05502	79934.2
69.0343	4042.9
69.0592	2656.8
69.07066	316511.3
69.07953	2022.7
71.04994	23679.3
71.08221	2510.0
71.0863	29484.6
73.0657	3152.1
74.09741	5522.9
79.05495	28104.1
81.07059	127642.6
83.04994	12395.7
83.07117	1729.0
83.08624	218719.6
85.06546	15082.6
85.10176	16772.5
89.04242	3097.3
89.06044	3501.7
91.05492	13768.4
93.07054	55965.4
95.04964	5408.0
95.08617	134214.6
97.06544	25382.2
97.10178	157311.8
99.04475	1642.9
99.08098	8008.0
101.06039	2632.7
105.07056	19664.5
107.08615	48394.1
109.06539	12199.1
109.10172	82253.7
109.11425	1644.8
111.08092	38600.9
111.11737	58166.5
113.0599	1510.9
113.09654	2782.5
115.07583	4926.3
117.07024	2320.5
119.08604	25148.2
121.06555	2138.0
121.10166	55357.6
123.08093	12453.1
123.11729	38669.3
125.09637	16108.5
125.1327	10091.7
127.0752	1785.2
127.11195	1567.9
129.09122	2192.6
131.08557	5828.7
133.10168	27485.6
135.08076	3003.1
135.10863	848.1
135.11717	40169.3
137.09636	15975.2
137.13283	13898.7
139.07518	2131.5
139.11185	14909.3
139.14873	1666.0
141.09076	1650.3
143.086	2891.0
143.10651	1593.6
145.10199	3888.1
147.08076	2333.7
147.11722	21253.1
147.4292	1419.7
149.09627	1439.0
149.13284	27650.7
151.11205	12919.4
151.14824	8293.3
153.12752	8644.1
155.10698	2215.5
157.10114	2544.3
159.11694	4044.6
161.09604	1571.6
161.13261	17734.8
163.11182	1439.2
163.14835	15362.2
165.12781	8738.5
165.16449	4443.5
167.14404	5636.8
169.10193	1405.7
171.1172	2719.1
173.13225	4539.8
175.14864	14284.2
177.16417	11144.6
179.10805	1612.6
179.1438	6772.0
179.18031	2268.9
181.15869	3525.2
185.13255	2245.9
187.14819	2105.2
189.16435	10083.5
191.17995	5103.9
193.15926	5470.7
193.19539	1624.5
195.17461	2343.6
197.09471	1223.3
199.14816	1304.8
201.16618	1478.1
203.17987	6476.1
205.19513	4506.1
207.13869	1602.5
207.17506	3541.0
209.19107	1496.2
214.27536	1298.4
215.18112	1653.1
217.19479	4079.8
218.00226	11177.4
219.21083	1749.2
221.18977	2861.4
223.20685	2640.2
231.21103	4101.3
233.22603	1421.0
235.20758	3289.9
245.22675	2739.8
249.2218	2678.4
263.20316	1258.9
263.2374	3350.9
277.255	1568.7
279.34833	1285.9
287.27518	3279.1
301.25623	1489.9
301.28931	5924.2
303.18179	1705.8
303.21329	1682.4
305.24863	2531.7
305.28473	1349.7
311.27469	2021.1
319.26416	2414.0
319.30011	40665.8
319.34097	2359.3
329.28571	6531.5
347.25577	1480.8
347.29541	28141.6
349.82721	1286.1
365.08783	1924.4
365.21225	3379.8
365.31329	1468.8
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GSQ
PEPMASS=365.3047
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -70.0058; sirius atomic difference: -3C, -2H, -2O; buddy atomic difference: -3C, -2H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GSQ
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GSQ
SCANS=517
ADDUCT=[M+H]+
EXACTMASS=364.297400181752
FORMULA=N/A
SPLASH=splash10-05mk-9303000000-adc8d46a1620bc15a176
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
50.13909	1351.1
52.6097	1409.8
57.07031	5023.1
64.60043	1402.5
66.88623	1530.5
67.05458	4242.2
68.64752	1475.9
69.07015	3507.3
70.44469	1427.3
71.08596	2544.9
78.45156	1744.1
79.05441	2745.2
81.07005	7360.2
83.08533	1991.8
93.07001	5875.8
95.08529	8590.4
107.08549	4126.9
121.10123	4488.3
129.7001	2029.9
131.08562	1538.9
133.10011	1601.7
135.11661	4720.5
141.1279	1636.0
149.13284	2470.3
329.28238	2536.0
347.29446	6421.4
365.13538	3844.9
365.30609	4625.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GSR
PEPMASS=365.304986
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -70.0055; sirius atomic difference: -3C, -2H, -2O; buddy atomic difference: -3C, -2H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GSR
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GSR
SCANS=518
ADDUCT=[M+H]+
EXACTMASS=364.297686123104
FORMULA=N/A
SPLASH=splash10-0159-6912000000-ac535cd5d9248412b9ca
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive HF
IONIZATION=ESI
CHROMATOGRAPHY=LC
53.03236	3430.1
55.05496	24999.8
57.07052	33374.9
67.05483	36532.8
69.07048	61638.0
69.20857	3889.1
71.08594	19259.4
76.53142	3982.7
79.05483	14770.3
81.07043	64962.6
83.0861	42213.2
85.06528	7485.7
85.10171	10214.4
87.04481	12128.2
91.05485	16008.1
93.07037	27104.2
95.04964	7215.9
95.08586	65974.4
95.09209	4684.4
97.06499	4876.1
97.10157	31623.3
105.07016	22548.7
107.08572	25824.1
109.06487	24870.7
109.10144	46140.0
111.08093	36415.9
111.11736	14053.0
119.08575	39273.6
121.1013	33355.6
123.0805	17207.7
123.11714	22901.0
131.08604	10894.3
133.10139	46529.6
135.11667	31455.4
137.09625	15320.4
137.13292	11992.3
139.11298	4616.0
143.0856	7622.1
145.10127	12264.9
147.11679	29017.2
149.13292	12596.2
151.11159	5954.3
151.14891	6962.3
155.07036	14731.3
157.1011	64502.0
159.1171	22416.9
161.09622	5739.0
161.13243	14801.3
163.14807	7992.1
165.0909	5082.4
171.11673	7569.0
173.13268	9982.3
175.14775	8662.3
179.10622	5056.5
185.13297	12708.4
187.14851	5404.0
189.16299	6277.0
197.13219	12110.5
199.14685	6355.7
203.17946	4183.4
205.19609	4779.8
211.14793	11272.2
213.16374	5426.6
217.6015	5766.3
217.62746	18935.5
219.2092	3674.1
225.16356	7497.9
227.17938	4186.8
239.17874	7205.5
252.18774	8947.6
253.19586	5684.9
254.34775	3655.1
301.28784	25257.2
303.19629	6508.3
310.58246	3798.0
319.29965	39187.5
329.28314	9104.7
347.29523	16286.8
365.26938	6458.1
365.32028	89568.5
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GSS
PEPMASS=365.30484
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -70.0057; sirius atomic difference: -3C, -2H, -2O; buddy atomic difference: -3C, -2H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GSS
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GSS
SCANS=519
ADDUCT=[M+H]+
EXACTMASS=364.29754008789104
FORMULA=N/A
SPLASH=splash10-066r-3819000000-98da272d396c1cdf7939
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
51.78373	3777.1
54.89297	4163.3
55.05505	12007.1
57.07059	16293.1
62.56208	4434.2
67.05485	15691.7
69.07061	30144.4
71.04995	4403.2
71.08615	12697.4
79.05488	11081.6
81.07037	56598.0
83.04974	5840.0
83.08616	36900.5
85.06538	16473.5
85.10185	7764.2
91.05446	8759.3
93.07011	15940.7
95.08588	52061.5
96.9198	4689.0
97.06521	7988.3
97.10155	38963.7
103.61216	4286.9
105.06997	17528.2
107.04942	123228.4
107.08575	22746.3
109.0651	230722.8
109.10146	44143.3
111.04421	15833.6
111.08046	22189.0
111.11707	20072.0
113.05997	13971.4
119.08559	20891.7
121.0649	14950.1
121.1014	41950.4
123.11693	24350.7
125.05982	8045.0
125.13278	5755.4
130.87651	4327.0
131.08536	10921.2
133.06488	41583.3
133.10117	17838.2
135.08029	7291.6
135.11665	37859.5
137.13223	13611.9
139.07535	10640.5
145.10114	6607.4
147.08051	95840.0
147.11693	21322.6
149.0957	7201.3
149.13231	13561.3
151.07529	10464.9
151.14766	7552.7
153.12758	9873.3
157.10117	6010.7
159.11636	7928.9
161.09589	16280.9
161.13226	11922.1
173.13226	7464.3
175.11125	5488.9
175.14761	13576.1
179.106	8713.4
189.16319	5279.3
193.12277	11336.9
199.14699	5970.9
205.19632	6507.5
213.16379	7190.2
217.19524	5750.8
219.21048	13775.4
227.18155	4876.7
235.20567	5677.2
237.22118	53330.5
239.11313	5705.8
263.23746	7522.0
287.24045	6325.8
287.27374	28371.5
305.24771	111597.7
311.27325	10319.7
319.26352	22076.1
329.28384	96217.0
337.27448	8544.3
347.25766	117298.4
347.2952	73205.4
365.1387	13068.5
365.2688	602469.4
513.37622	5447.6
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GST
PEPMASS=365.305064
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -70.0054; sirius atomic difference: -3C, -2H, -2O; buddy atomic difference: -3C, -2H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GST
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GST
SCANS=520
ADDUCT=[M+H]+
EXACTMASS=364.297763616559
FORMULA=N/A
SPLASH=splash10-014j-9413000000-b483e53f0fa6faa1e2d8
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
52.99809	898.4
56.49364	845.5
57.07024	1742.4
60.60432	894.7
62.55312	904.2
63.84415	961.1
66.51691	917.2
67.05462	1300.3
71.08543	900.0
81.07	1978.8
81.95209	906.1
93.07022	1022.4
95.08546	1261.9
121.10149	1899.7
135.11763	1403.2
138.44971	1012.0
154.0639	1082.2
165.93155	1124.1
193.90553	1058.5
203.98126	1055.0
281.03809	1051.6
329.28674	1531.4
347.29129	1583.8
365.13568	2560.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GSU
PEPMASS=365.305088
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -70.0054; sirius atomic difference: -3C, -2H, -2O; buddy atomic difference: -3C, -2H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GSU
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GSU
SCANS=521
ADDUCT=[M+H]+
EXACTMASS=364.297787991509
FORMULA=N/A
SPLASH=splash10-004i-0911000000-17cee84e98ab042d6b63
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
100.0392	4873.1
100.87502	1354.3
101.05972	3715.6
102.09125	5123.5
105.06982	3347.7
107.08562	8241.0
109.06469	4028.1
109.10122	20335.0
110.06803	1272.5
110.10464	1872.5
111.08047	2715.0
111.11666	5369.0
112.03956	1587.0
113.0596	2050.5
113.09606	1926.9
115.07536	1677.8
119.08544	4790.1
121.1011	12431.2
123.08043	14941.6
123.11684	8443.8
125.09609	73215.6
126.09933	3330.7
129.08983	1148.9
133.10106	5405.1
135.08035	6989.8
135.11685	11669.5
137.09592	1684.3
137.13242	6254.5
139.11176	2333.7
140.07689	1277.9
141.09091	4134.8
145.10104	1633.8
147.11673	2836.5
149.02357	1167.7
149.09608	1984.3
149.13249	7869.7
151.11153	2102.9
151.14821	3305.7
153.09091	2113.1
154.0862	3689.3
159.11673	3645.8
161.12782	10212.5
163.14821	9759.4
165.10222	2686.0
165.1636	2755.4
166.75557	1420.6
167.10568	1126.5
175.14818	2705.1
177.12798	1422.8
177.16374	3518.5
182.68504	1240.7
183.11221	1189.1
191.17953	7368.9
201.12334	28774.9
201.16379	2409.6
206.88348	1386.4
209.18956	1408.6
219.21066	4029.7
231.95261	1323.0
237.22127	1505.3
243.13455	1720.4
245.2253	1279.8
247.24216	10772.0
265.25217	2972.9
271.24222	2629.0
289.25214	3634.6
317.95261	2366.1
317.96664	2706.9
317.98105	2873.4
317.99594	2036.3
318.01282	1917.6
325.12537	1681.8
325.16254	1621.8
329.28363	4345.8
339.9989	1420.5
347.29443	14885.0
348.29785	4406.5
365.13501	3862.8
365.15729	4477.7
365.1918	2453.8
365.2287	1754.3
365.30618	2309.1
366.95465	1220.3
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GSV
PEPMASS=365.305043
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=39.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -70.0055; sirius atomic difference: -3C, -2H, -2O; buddy atomic difference: -3C, -2H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GSV
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GSV
SCANS=522
ADDUCT=[M+H]+
EXACTMASS=364.29774306
FORMULA=N/A
SPLASH=splash10-05ce-7912000000-43f988e74db9ca418faf
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
79.05344	618.0
81.03298	26.0
81.0696	732.0
82.07083	63.0
83.04838	74.0
83.08579	216.0
83.30434	15.0
85.09982	34.0
89.05925	93.0
91.05247	144.0
93.06981	644.0
94.07335	46.0
95.08487	966.0
96.08772	77.0
96.68809	21.0
97.06226	31.0
97.09898	248.0
98.10387	64.0
99.08014	59.0
104.47881	45.0
105.04508	24.0
105.07049	126.0
107.08503	248.0
108.88998	15.0
109.05001	32.0
109.10103	502.0
109.65512	18.0
110.0946	41.0
110.19473	11.0
110.96687	27.0
111.07358	43.0
111.10484	40.0
119.08395	86.0
121.10069	609.0
122.10277	33.0
123.11711	225.0
124.11956	19.0
125.09509	38.0
125.13014	41.0
132.82549	22.0
133.10022	189.0
133.16165	28.0
135.11661	488.0
137.09088	32.0
137.13048	50.0
140.07143	40.0
147.1167	152.0
149.08377	27.0
149.13007	103.0
151.09769	267.0
151.1494	64.0
152.14742	42.0
158.97606	11.0
159.10298	27.0
161.0052	28.0
161.12993	131.0
162.13759	29.0
163.14745	106.0
164.15424	72.0
165.17206	25.0
169.15526	68.0
175.14723	264.0
176.14975	35.0
177.16145	97.0
178.51564	11.0
179.18102	79.0
188.15063	29.0
189.166	99.0
191.18114	103.0
193.1617	21.0
197.22586	41.0
203.17842	30.0
205.04077	26.0
205.19885	109.0
207.1745	42.0
219.20865	54.0
221.22179	41.0
231.20221	24.0
233.21938	63.0
235.20534	50.0
245.23454	48.0
247.24059	21.0
249.1747	34.0
251.23631	42.0
261.2681	33.0
285.29367	25.0
286.27521	14.0
287.27014	244.0
288.2641	30.0
301.29059	20.0
303.26312	34.0
305.28369	414.0
306.28464	82.0
323.31055	44.0
329.28796	23.0
332.54218	41.0
347.28943	28.0
347.31668	104.0
347.51492	17.0
363.26532	34.0
363.32031	42.0
363.3548	19.0
364.23175	33.0
364.33716	52.0
365.31064	27.0
367.36523	25.0
369.14813	69.0
369.28958	31.0
395.29105	16.0
533.47821	18.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GSW
PEPMASS=365.305111
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -70.0054; sirius atomic difference: -3C, -2H, -2O; buddy atomic difference: -3C, -2H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GSW
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GSW
SCANS=523
ADDUCT=[M+H]+
EXACTMASS=364.297810820696
FORMULA=N/A
SPLASH=splash10-0aos-5913000000-bdab77e7d5de555bf1ff
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
52.04273	912.7
53.21327	797.5
53.44888	869.4
55.05481	2885.0
57.0342	1590.1
57.07044	9879.2
59.04982	1153.5
59.62138	811.0
62.4751	1053.5
67.0547	4801.5
69.0703	5631.1
71.0495	1879.4
71.08588	3648.2
79.0545	4327.5
81.07013	12313.8
82.97916	1132.9
83.0497	1040.8
83.08566	3981.3
85.06474	5603.0
91.05417	2515.0
93.06993	8892.1
95.04914	1996.1
95.08551	11299.4
97.0649	2078.2
97.10134	2004.4
99.08065	1291.9
105.06997	4189.2
107.04894	1228.5
107.08581	9228.9
109.06516	2567.1
109.10147	7297.3
111.08037	1949.9
117.06993	1938.0
119.08568	4839.5
121.10112	8815.3
123.08061	1583.7
123.11684	3781.2
125.09616	2364.5
127.11168	1603.9
131.08549	4838.5
133.10121	5998.7
135.04442	1365.0
135.08089	2060.6
135.11668	5847.4
137.05992	2812.8
137.09598	3418.4
141.12706	1331.7
143.08556	2065.1
145.06441	1189.0
145.10114	4487.5
147.08069	1489.4
147.11732	2454.4
149.09602	2331.9
149.13293	3574.3
151.11218	2438.4
153.09055	1320.8
153.12733	1402.0
156.79195	1136.5
157.10085	2415.9
159.11719	5206.4
161.09508	1657.5
161.13281	3528.6
163.11212	3654.7
163.14877	1662.1
165.09018	2230.5
169.10168	1555.4
171.11674	3170.1
173.09532	1272.6
173.13251	2219.7
175.07446	1087.1
175.11223	1592.7
175.14767	1540.4
177.12769	1159.3
179.10718	2971.2
179.14227	1204.9
181.10136	1214.6
183.11577	1417.4
185.13248	2564.0
187.11143	1173.4
187.14807	1609.2
189.12665	1361.3
189.16478	1346.4
193.12268	1650.6
197.1328	1165.3
199.14833	1999.5
201.16284	1313.3
203.1064	1608.4
203.17935	1158.7
207.13809	1574.4
209.13457	1110.4
211.14903	1429.6
213.12729	2067.2
217.14285	1545.2
219.10089	1621.4
219.13956	1462.4
221.1899	1667.0
231.1378	1470.4
232.18755	1153.3
241.159	1925.0
245.18941	1708.4
259.17126	1832.9
273.18497	1733.7
283.16959	1909.5
291.19528	2078.8
301.1806	3497.1
319.16452	1507.9
327.22211	1396.3
329.17645	1485.9
329.28323	2290.8
347.1279	1309.3
347.18576	4606.6
347.22488	1791.3
347.29498	9046.8
359.58731	1178.9
365.13809	7207.0
365.17868	3341.7
365.23257	12357.4
365.30508	4838.2
369.42905	1145.9
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GSX
PEPMASS=365.305124
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -70.0054; sirius atomic difference: -3C, -2H, -2O; buddy atomic difference: -3C, -2H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GSX
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GSX
SCANS=524
ADDUCT=[M+H]+
EXACTMASS=364.29782391337903
FORMULA=N/A
SPLASH=splash10-0002-8933000000-fa4d49575bd6bba5bfb1
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
55.05515	9127.3
57.0708	10928.2
59.0842	4299.4
63.21429	4157.8
65.63805	4610.8
67.055	15652.6
69.07064	28185.8
71.08636	4752.6
79.05454	6454.9
80.13271	4130.0
81.07048	37322.1
81.186	3992.1
83.08603	32403.8
91.05509	5709.4
91.11137	4378.1
93.07053	10315.3
95.08604	184661.1
97.06519	5686.9
97.10165	35357.0
99.08074	8021.2
105.07024	12324.1
107.08583	18180.2
109.06496	5929.0
109.10162	27638.8
111.08058	7733.5
111.1171	26726.8
119.0858	12445.3
121.06503	29297.0
121.10133	30344.3
123.08044	7608.5
123.11699	20121.6
125.09601	9820.4
125.13231	12558.2
133.10133	18209.7
135.08076	7025.6
135.11661	26101.4
137.09589	6713.4
137.13275	14195.7
139.11182	10060.8
140.94096	4677.0
146.30186	4686.8
147.11707	16222.9
149.13283	8913.3
151.11168	11052.1
151.14798	11194.2
153.12715	11191.1
161.13303	24735.4
165.12706	16101.4
169.12177	5488.0
175.14832	14932.2
179.14316	12208.6
183.13785	6077.7
193.19518	9622.5
205.90398	4693.7
215.18001	6944.9
217.19505	61155.8
231.05243	4973.9
233.19037	7992.9
235.2056	84761.8
251.20044	12805.5
253.2164	18323.9
311.27444	8011.4
329.284	98124.7
329.32077	8654.8
347.29428	71016.5
365.18991	17423.9
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GSY
PEPMASS=365.30542
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=28.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -70.0051; sirius atomic difference: -3C, -2H, -2O; buddy atomic difference: -3C, -2H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GSY
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GSY
SCANS=525
ADDUCT=[M+H]+
EXACTMASS=364.29811967
FORMULA=N/A
SPLASH=splash10-0awj-4923000000-f51fd86c02c4044b86e3
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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76.81402	58.0
77.03857	79.0
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83.08568	1955.0
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368.42746	41.0
368.56195	16.0
368.91132	16.0
369.29645	71.0
377.22653	17.0
663.51666	23.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GSZ
PEPMASS=365.30517
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=28.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -70.0053; sirius atomic difference: -6C, -6H, 4N, -3O; buddy atomic difference: -3C, -2H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GSZ
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GSZ
SCANS=526
ADDUCT=[M+H]+
EXACTMASS=364.2978699
FORMULA=N/A
SPLASH=splash10-05gr-3924000000-4a1e1a1dd77fb7930ead
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
81.07198	107.0
83.0834	59.0
94.0729	23.0
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107.08258	64.0
109.10017	127.0
119.08488	21.0
120.07952	33.0
121.10117	231.0
123.1212	30.0
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133.10687	34.0
135.11357	72.0
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149.13136	41.0
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157.12085	26.0
161.12105	28.0
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165.16533	24.0
166.16931	20.0
175.13895	26.0
176.15347	39.0
177.16808	22.0
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205.19688	32.0
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246.22942	17.0
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287.27325	63.0
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299.19788	22.0
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323.29028	25.0
325.25214	27.0
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363.29718	37.0
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365.18539	31.0
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365.29282	51.0
366.30667	27.0
367.21686	29.0
367.25616	31.0
370.72931	16.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GT0
PEPMASS=365.305169
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=39.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -70.0053; sirius atomic difference: -3C, -2H, -2O; buddy atomic difference: -3C, -2H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GT0
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GT0
SCANS=527
ADDUCT=[M+H]+
EXACTMASS=364.29786856
FORMULA=N/A
SPLASH=splash10-05aj-6912000000-7b6009c3bf25642f1a92
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
79.05305	142.0
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91.05341	166.0
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108.08194	53.0
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111.11341	91.0
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143.05803	30.0
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152.15001	31.0
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171.14087	38.0
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175.14391	32.0
176.14462	35.0
183.1169	19.0
189.16519	31.0
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203.16711	34.0
207.17044	33.0
217.1886	29.0
233.22348	31.0
234.23241	36.0
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237.2159	28.0
245.23167	15.0
259.24588	33.0
262.25339	34.0
262.91922	36.0
274.11188	15.0
276.27502	32.0
282.21161	31.0
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288.27252	62.0
291.15521	23.0
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323.28864	38.0
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362.30823	30.0
363.15607	46.0
363.23572	38.0
363.2746	31.0
363.31119	44.0
364.23965	18.0
364.29156	30.0
365.30984	106.0
366.31036	26.0
367.20917	16.0
367.30405	19.0
391.31216	22.0
513.83087	24.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GT1
PEPMASS=365.305474
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -70.005; sirius atomic difference: -3C, -2H, -2O; buddy atomic difference: -3C, -2H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GT1
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GT1
SCANS=528
ADDUCT=[M+H]+
EXACTMASS=364.298173649827
FORMULA=N/A
SPLASH=splash10-0002-6912000000-5dc4c58b4da6e6089251
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
71.04948	4964.8
71.08195	1600.6
71.08591	46766.2
73.06468	1109.0
79.0545	26186.9
81.07015	61077.0
83.04934	4515.5
83.08578	29838.7
84.08118	1609.9
85.06493	6819.0
85.10133	4155.8
91.05432	15133.6
93.06454	1771.9
93.07007	37446.4
94.07322	867.9
95.04931	6121.5
95.08566	51513.2
97.06503	6993.8
97.10135	49590.9
97.10762	913.6
99.04401	1296.7
99.08057	32707.7
105.07	19239.2
107.04907	1172.7
107.08566	40799.8
109.06495	2353.5
109.10134	55373.1
111.08084	6132.6
111.11681	3858.3
113.05958	1843.7
113.09578	2340.8
115.61713	1006.8
117.06977	4546.1
119.08553	15724.9
121.09259	1393.0
121.10123	29536.0
123.08065	8548.5
123.11696	14655.6
125.0963	46292.9
125.1328	1481.7
127.11207	3725.5
129.06995	1975.9
131.08562	7496.0
133.10124	18583.3
135.08051	6668.7
135.11691	18756.9
137.09651	4233.2
137.13248	7013.1
139.07576	1137.3
139.11172	2186.5
143.08606	1489.2
143.10664	2158.3
145.10118	11175.0
147.1171	13245.2
149.09622	4834.8
149.1326	12287.0
151.11171	7682.6
151.14812	5037.1
153.09103	4021.5
153.12746	988.8
155.10655	1452.4
157.1017	2381.8
159.11726	4926.0
161.09612	1350.2
161.13309	12051.2
162.12749	927.0
163.11168	8251.0
163.14882	7293.7
165.09094	3726.1
165.12758	3865.7
165.16408	1307.4
167.14334	1432.5
171.10175	8035.7
171.11746	4476.7
173.11888	950.6
173.1328	6980.1
175.11206	1405.7
175.14804	7781.7
177.12831	1956.1
177.16397	1758.8
179.10664	1683.8
179.14342	1988.6
181.1219	1430.7
185.13321	4152.9
187.1479	2137.8
189.11255	31781.6
189.12766	2921.1
189.16374	1893.5
191.1436	3775.1
191.17896	1901.7
193.12262	5522.6
193.15962	1706.3
197.65094	1021.6
199.147	3051.0
203.17961	1915.0
205.19571	2326.8
207.17282	1540.4
209.15396	4528.4
213.16347	1685.7
215.18066	1805.7
217.1958	3960.0
218.19125	3948.1
219.21126	4149.5
221.19058	7870.1
223.17041	1373.9
227.17926	1425.2
231.17502	1373.8
231.21155	12259.8
235.20587	2096.4
241.19429	1576.5
245.19295	1286.7
245.22566	1639.1
249.18405	2204.0
249.22197	20913.0
251.19994	1614.2
263.20044	4707.1
263.2377	1722.1
273.18558	4233.7
277.21588	5407.7
283.245	1027.0
291.19568	8168.8
291.23218	7265.4
309.20892	1426.0
311.27228	2338.7
319.29889	2072.9
329.24905	1922.1
329.28439	10137.4
347.26028	5071.4
347.29526	63014.8
365.22977	17701.4
365.26822	9250.6
365.30872	17974.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GT2
PEPMASS=365.305276
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=28.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -70.0052; sirius atomic difference: -3C, -2H, -2O; buddy atomic difference: -3C, -2H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GT2
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GT2
SCANS=529
ADDUCT=[M+H]+
EXACTMASS=364.29797586
FORMULA=N/A
SPLASH=splash10-00ks-2916000000-c8402b9b0377ef2706c8
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
95.08489	24.0
97.09684	37.0
109.0979	25.0
110.09923	21.0
121.09988	31.0
133.10359	23.0
133.95055	24.0
135.10799	30.0
147.11357	20.0
151.02608	26.0
151.11549	19.0
167.13583	20.0
287.27686	48.0
325.58252	18.0
329.28912	18.0
347.29584	16.0
363.34103	24.0
365.26434	29.0
367.25232	18.0
367.29837	26.0
367.33884	17.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GT3
PEPMASS=365.305295
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=39.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -70.0052; sirius atomic difference: -4C, -2H, 2N, -3O; buddy atomic difference: -3C, -2H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GT3
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GT3
SCANS=530
ADDUCT=[M+H]+
EXACTMASS=364.29799546
FORMULA=N/A
SPLASH=splash10-001v-7921000000-9323c5cd5bfbbcd4cace
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
76.72704	16.0
77.0379	28.0
78.04171	32.0
79.05271	300.0
79.34328	17.0
81.03362	50.0
81.06911	1117.0
82.07377	31.0
82.68762	17.0
82.77319	18.0
83.04655	71.0
83.08369	373.0
84.08748	44.0
85.06339	63.0
85.1021	77.0
87.03912	31.0
89.06533	58.0
91.0527	272.0
93.06956	499.0
94.06971	58.0
95.06043	38.0
95.08522	943.0
96.08727	110.0
97.06457	103.0
97.10085	168.0
98.10303	32.0
100.49921	16.0
101.05707	37.0
105.04606	86.0
105.06911	170.0
107.08477	166.0
109.09941	465.0
110.10506	36.0
111.08031	58.0
111.11725	78.0
112.07269	30.0
112.11926	33.0
117.06847	25.0
119.08602	162.0
120.08957	37.0
121.06406	24.0
121.10155	601.0
122.05953	28.0
123.11488	178.0
124.12065	27.0
125.09592	59.0
128.06964	22.0
132.08383	26.0
133.10007	262.0
134.10747	32.0
135.09496	22.0
135.11714	462.0
136.11946	40.0
137.008	14.0
137.09575	73.0
137.13191	206.0
137.17255	15.0
138.09021	62.0
138.14024	25.0
139.1082	34.0
145.10092	35.0
147.11685	180.0
148.1246	36.0
149.05786	27.0
149.13075	145.0
151.14449	48.0
152.14806	22.0
158.10489	23.0
161.13361	180.0
162.01108	68.0
163.14534	82.0
165.16722	70.0
166.15573	27.0
167.07979	36.0
167.16554	38.0
169.15982	30.0
169.19289	12.0
175.14868	151.0
176.15472	77.0
177.12798	48.0
177.16524	142.0
179.08482	26.0
179.17834	29.0
183.18105	25.0
189.16295	68.0
191.17976	112.0
193.15569	28.0
195.14052	21.0
205.19875	65.0
206.10861	29.0
206.19145	48.0
219.20934	41.0
223.14323	23.0
227.17873	31.0
231.21448	26.0
233.09436	26.0
233.2312	35.0
235.20395	26.0
236.16058	26.0
245.22581	76.0
249.22032	74.0
261.26129	36.0
264.20078	34.0
275.27887	44.0
279.27289	43.0
285.25336	17.0
287.11426	36.0
287.27466	400.0
288.27676	161.0
292.23883	35.0
292.29922	32.0
301.17419	30.0
301.20837	40.0
304.22839	25.0
305.25089	32.0
305.2868	143.0
305.42419	25.0
306.28058	78.0
306.88406	13.0
329.28326	25.0
330.16351	36.0
332.17859	22.0
335.10577	31.0
345.32492	19.0
347.29367	38.0
350.3479	43.0
363.28741	25.0
363.32889	42.0
364.1239	25.0
364.27814	48.0
364.32611	119.0
365.3154	94.0
366.16315	31.0
366.31656	23.0
366.94751	21.0
367.3645	50.0
367.57648	11.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GT4
PEPMASS=365.305402
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -70.0051; sirius atomic difference: -3C, -2H, -2O; buddy atomic difference: -3C, -2H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GT4
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GT4
SCANS=531
ADDUCT=[M+H]+
EXACTMASS=364.298101874288
FORMULA=N/A
SPLASH=splash10-014j-2429000000-a57f6a5100450a0fe036
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive HF
IONIZATION=ESI
CHROMATOGRAPHY=LC
57.02908	3211.3
57.0705	13802.5
59.44595	3049.6
60.52152	3291.9
67.05481	4755.3
71.74494	3341.7
81.07047	16185.0
85.06527	4606.3
95.08606	12940.7
97.1013	3857.7
107.08607	6750.8
109.10148	10192.7
119.0851	4341.7
121.10107	12301.0
123.11688	6506.2
127.11176	11812.3
135.11664	15217.8
141.1274	8882.7
147.04407	5789.1
149.13277	8036.9
153.12698	10245.8
181.12175	4594.2
181.1593	4474.5
191.1433	6036.4
191.17903	4698.7
217.14282	12815.8
219.83318	14529.7
221.18924	6926.1
231.15878	9096.1
263.20041	5237.4
269.1882	4397.9
283.16718	4212.7
287.20096	7417.0
301.18051	4057.0
319.29904	4688.1
329.28363	15717.0
347.22305	5655.0
347.29425	85000.8
365.09781	6779.0
365.17795	6229.6
365.23019	7122.6
365.24823	5040.4
365.30585	75725.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GT5
PEPMASS=365.305359
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -70.0051; sirius atomic difference: -3C, -2H, -2O; buddy atomic difference: -3C, -2H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GT5
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GT5
SCANS=532
ADDUCT=[M+H]+
EXACTMASS=364.298058886719
FORMULA=N/A
SPLASH=splash10-0ac1-7901000000-023c5c0f58fcb830dda0
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
51.36855	1136.1
52.9113	930.3
55.05482	9835.2
57.03409	3164.1
57.06904	2485.9
57.07047	62372.4
57.07164	941.5
58.0738	1960.7
59.04971	3431.4
67.05469	10217.1
68.51437	983.0
68.77045	1043.5
69.03422	1093.2
69.0703	26232.6
70.35661	1047.7
71.04955	12459.7
71.08594	51893.2
72.08919	2063.2
73.02901	1250.8
73.06526	2176.7
78.96519	1003.5
79.05472	1071.6
81.07015	26720.2
82.07358	1770.9
83.04931	2093.1
83.08581	22273.7
84.72758	962.5
85.02856	1530.1
85.06502	20221.2
85.1014	19266.2
85.4553	970.6
87.04427	59585.5
88.04736	1159.4
89.05989	19869.7
89.06244	2029.3
91.0544	4359.9
91.89107	1339.4
93.07003	8976.4
95.01627	1509.8
95.04932	2805.3
95.08568	46578.0
96.08899	3034.5
97.06502	4633.5
97.10136	15142.9
99.04435	2068.6
99.08062	6728.4
99.11687	1239.2
100.03452	1095.1
101.05981	1043.3
103.03894	1199.1
105.03368	2105.1
105.07009	5233.6
107.07038	1753.3
107.08567	18591.1
107.75689	1376.5
108.08905	2593.9
109.06506	4496.6
109.10139	63172.4
109.10519	2532.8
110.10468	4049.0
111.04427	3766.6
111.08058	4263.4
111.11697	7883.7
113.05995	3194.3
113.09611	3076.8
115.07556	2766.1
119.08582	7911.7
121.06488	1721.3
121.10138	18083.1
122.10471	1570.3
123.08063	11603.8
123.11701	33776.5
124.12041	2265.6
125.05975	2644.4
125.09621	6275.1
125.13272	2855.4
127.0756	1264.4
127.11192	4331.4
129.06984	1236.7
131.07051	58895.8
131.0755	2575.1
131.086	2708.0
132.07382	1411.2
133.08618	1829.4
133.10155	8479.7
135.08043	1362.0
135.11708	13192.7
136.12057	1418.6
137.06018	1770.5
137.09641	7469.5
137.13278	16168.8
138.13626	1570.8
139.07559	3914.2
139.11201	2143.3
141.09138	2163.4
144.02881	1342.3
144.3824	1230.5
145.10156	4171.3
145.12259	3554.8
147.0808	1720.5
147.11717	7340.4
149.01746	1474.2
149.02364	77585.7
149.02982	1841.6
149.08115	6293.5
149.13284	10143.1
150.02667	3593.8
151.07564	3694.1
151.09674	2822.5
151.11208	4293.9
151.14839	13819.6
153.0912	4152.8
153.12782	2415.9
155.10712	1937.5
159.11717	4485.9
161.09663	1535.5
161.13255	4547.7
163.11191	3156.8
163.1485	8478.4
165.09146	2038.1
165.12781	2896.9
165.16409	1372.8
165.28685	1260.8
167.10707	3860.8
167.14293	2713.6
171.11711	1470.2
173.05992	1418.6
173.1329	4087.7
175.14847	4480.9
177.12769	3449.8
177.16412	9640.0
178.16725	1443.9
179.10638	1474.1
179.17967	2449.4
181.12225	3169.0
185.13263	1157.1
187.14821	3401.6
189.16393	4116.5
191.14224	1482.7
191.1796	8997.9
193.1958	1541.8
195.12328	1347.9
195.13806	1349.9
201.16394	3411.6
202.11464	1198.4
203.14381	1334.3
203.17946	2501.8
205.15848	1714.9
205.19539	3267.2
207.17419	1807.0
209.15382	1937.3
213.1853	4483.9
217.19498	1402.4
221.15395	1852.3
223.16936	2773.8
227.18037	1319.6
231.17419	1384.3
237.1853	2109.3
241.21629	6065.9
242.21927	1480.1
249.18384	1659.8
261.95386	1386.4
263.19876	3433.7
279.23221	1509.1
300.4678	1060.9
303.26883	2641.3
307.26288	1681.1
313.25296	4331.6
321.27826	3215.4
325.28561	1840.6
329.24759	1912.8
329.28415	2596.9
330.0802	1288.3
331.22571	1878.8
331.26428	7751.2
337.31049	5569.0
342.19498	1186.8
347.25787	2817.8
347.29477	4730.2
348.29144	3250.2
349.27457	7132.9
349.31104	2303.8
349.96542	1384.0
351.56219	1309.2
364.30038	2362.1
365.1362	2612.9
365.19336	2134.5
365.23068	3141.2
365.26746	7254.8
365.30362	13552.0
366.22638	3960.5
366.26984	2489.3
366.31766	10363.5
367.2095	4271.1
367.24588	10121.1
367.26541	4493.4
367.28461	2485.9
367.31729	2169.5
367.33725	2045.3
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GT6
PEPMASS=365.305333
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=28.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -70.0052; sirius atomic difference: -8C, -2H, 2N; buddy atomic difference: -3C, -2H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GT6
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GT6
SCANS=533
ADDUCT=[M+H]+
EXACTMASS=364.29803323
FORMULA=N/A
SPLASH=splash10-00kb-0439000000-59b072aaa393a89bd033
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
76.45882	20.0
80.16901	20.0
81.07226	288.0
81.19403	20.0
81.74672	20.0
84.49625	20.0
84.80721	20.0
93.07142	208.0
95.08454	176.0
102.96272	20.0
105.0714	192.0
107.08836	184.0
109.10793	256.0
111.11697	240.0
112.08276	164.0
114.56736	20.0
119.07963	64.0
123.08943	20.0
123.10928	188.0
125.05364	184.0
131.08736	244.0
133.09662	312.0
133.28391	20.0
134.36484	20.0
135.08017	208.0
135.11716	276.0
135.39461	20.0
138.13571	160.0
142.58244	20.0
142.73441	20.0
143.04573	20.0
144.34692	20.0
147.1189	256.0
149.09558	64.0
149.12714	232.0
151.0952	456.0
153.09074	228.0
153.1279	248.0
154.12587	168.0
158.33774	20.0
159.12924	224.0
161.12926	264.0
162.81941	20.0
163.12651	240.0
167.10513	460.0
169.15591	272.0
169.46375	20.0
173.13251	128.0
175.11052	88.0
175.13945	188.0
175.93756	20.0
177.16629	216.0
179.09224	168.0
179.14546	168.0
181.15742	144.0
186.11983	196.0
187.11383	180.0
187.1519	204.0
189.16365	476.0
195.0112	20.0
197.19386	304.0
199.14732	188.0
201.73961	20.0
203.13696	160.0
205.12242	184.0
207.13756	156.0
207.18048	292.0
207.28064	36.0
207.54692	20.0
213.16039	172.0
215.1741	116.0
218.20009	80.0
219.21442	120.0
219.25563	20.0
221.15233	308.0
221.22353	132.0
223.10774	172.0
225.86642	20.0
230.45189	20.0
230.98035	20.0
231.00754	20.0
232.22383	184.0
233.18521	80.0
235.16574	192.0
235.52258	20.0
237.18221	272.0
239.05356	168.0
239.23337	168.0
244.2175	208.0
246.19434	252.0
247.24356	224.0
248.2355	156.0
249.10077	20.0
249.1855	132.0
251.20435	36.0
251.66145	264.0
253.19655	164.0
256.00711	44.0
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1927.78088	20.0
1948.50647	20.0
1970.19873	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GT7
PEPMASS=365.305442
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=28.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -70.0051; sirius atomic difference: -3C, -2H, -2O; buddy atomic difference: -3C, -2H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GT7
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GT7
SCANS=534
ADDUCT=[M+H]+
EXACTMASS=364.29814242
FORMULA=N/A
SPLASH=splash10-0abj-4923000000-b337a79f63b76ab66ccd
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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287.22009	46.0
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305.20242	25.0
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364.27582	47.0
364.33313	22.0
364.86841	30.0
365.13901	34.0
365.30496	321.0
366.11453	27.0
366.30948	57.0
367.30984	21.0
369.30423	29.0
377.14719	27.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GT8
PEPMASS=365.305529
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -70.005; sirius atomic difference: -3C, -2H, -2O; buddy atomic difference: -3C, -2H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GT8
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GT8
SCANS=535
ADDUCT=[M+H]+
EXACTMASS=364.298229291129
FORMULA=N/A
SPLASH=splash10-067j-9404000000-3066377115f7b346cd63
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
51.24365	743.0
51.99138	756.8
55.0548	863.8
55.47876	793.2
56.35709	782.9
57.07035	4487.3
60.0388	892.4
64.67552	827.1
67.05459	3860.7
69.07016	3303.6
71.0493	990.3
73.33389	973.6
79.05437	2485.1
80.79464	944.2
81.07005	7724.0
83.08575	2034.1
85.06454	1232.8
93.07018	2798.1
95.08543	5140.6
97.06509	1591.6
98.37974	941.7
107.08565	3245.3
109.10139	2919.1
119.08558	2038.3
121.10129	6174.1
127.11197	1025.8
135.11691	3596.2
147.11653	1099.6
150.46806	989.0
153.12706	1008.1
195.38249	1102.2
221.19087	1589.9
302.63721	1051.4
329.28424	1684.2
347.29608	6134.2
365.13089	1393.9
365.23059	2856.7
365.30499	6684.3
369.71179	1156.5
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GT9
PEPMASS=365.305771
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -70.0047; sirius atomic difference: -3C, -2H, -2O; buddy atomic difference: -3C, -2H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GT9
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GT9
SCANS=536
ADDUCT=[M+H]+
EXACTMASS=364.298470952479
FORMULA=N/A
SPLASH=splash10-00lr-4926000000-58fe3b4c8ae7738dcca6
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive HF-X
IONIZATION=ESI
CHROMATOGRAPHY=LC
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52.57669	1594.4
54.72147	1672.9
55.05499	17812.0
56.71752	1450.4
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57.07063	33021.0
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61.77066	1509.7
67.05307	2288.4
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67.53149	1644.8
68.05827	1857.6
69.03432	2014.8
69.0706	45652.3
70.07399	3161.2
71.04976	6929.0
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73.02898	6600.1
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74.4538	2071.2
75.6665	1629.8
77.03925	1728.3
77.06326	1577.1
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81.07051	66913.9
82.07375	4062.7
82.49789	1740.0
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84.08931	3317.6
85.06528	9826.0
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89.0603	26188.6
91.05477	7896.8
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96.08931	7231.5
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101.06005	6897.5
103.03939	2055.5
103.04915	1973.6
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105.07018	13322.3
107.04926	2287.7
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117.0701	6295.1
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137.05936	6045.7
137.09621	25391.6
137.13255	21572.7
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145.10121	14109.3
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147.06493	2284.6
147.08064	4564.0
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149.02313	2233.2
149.05943	1912.4
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151.07538	7029.0
151.09665	13930.3
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153.09116	6279.8
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164.11528	2006.8
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179.06975	2001.8
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179.10657	6639.3
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267.13797	1716.0
273.22223	2104.3
275.23715	3558.9
277.15912	2529.2
277.21631	11276.2
278.22064	2278.8
287.23761	5603.4
287.27353	11734.5
288.2771	3569.6
289.25305	4071.9
291.23221	4792.4
291.26663	1916.7
293.2475	2296.8
295.17078	1779.4
297.25784	7330.4
298.26123	2393.2
303.23138	2857.0
303.26828	3545.9
304.27295	2333.4
305.13495	1811.6
305.1539	3205.5
305.18945	1875.5
305.22858	3392.5
305.24716	13247.4
305.28421	12625.2
306.25092	1984.1
306.28656	2862.9
307.11578	2223.0
307.15164	3744.9
307.1698	2630.0
307.20441	2246.9
307.26294	6092.8
311.1069	5414.9
314.2554	2359.5
315.23328	10383.5
315.26807	23853.9
316.27142	7501.6
317.24765	9635.1
319.30002	2925.8
321.22183	2073.3
323.23715	2182.5
325.25488	2403.5
327.68665	2013.0
329.24744	3844.7
329.28348	3916.1
331.26334	11365.6
332.26596	9809.4
333.22244	2019.0
333.24377	39499.4
333.27872	132012.8
334.24719	10502.3
334.28201	27770.5
335.25821	14495.7
345.27902	3127.3
346.28217	7146.8
346.31885	2697.6
347.2576	4548.3
347.29626	26947.9
348.26071	2226.5
348.29611	5055.3
348.33231	1738.5
349.21817	2154.9
349.27414	5853.2
349.31021	3855.8
363.28876	10133.1
363.32602	21932.9
364.08179	8515.0
364.17734	3301.3
364.23727	8387.5
364.29288	19979.1
364.32947	20142.2
365.13373	2204.5
365.15421	17001.2
365.19016	19612.0
365.21143	10676.5
365.25037	28567.6
365.26843	17756.3
365.30539	111521.1
365.33789	6337.7
366.15952	3202.4
366.19537	3040.8
366.24969	5703.0
366.27347	4557.9
366.30841	30189.5
366.33759	2948.6
366.37256	5815.5
367.11185	2660.9
367.13632	4824.0
367.17068	24884.9
367.20651	10933.6
367.22995	9138.8
367.26453	14086.9
367.28339	3083.0
367.30328	4337.8
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GTA
PEPMASS=365.30584
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=28.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -70.0047; sirius atomic difference: -3C, -2H, -2O; buddy atomic difference: -3C, -2H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GTA
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GTA
SCANS=537
ADDUCT=[M+H]+
EXACTMASS=364.29854042
FORMULA=N/A
SPLASH=splash10-05oc-4936000000-603fdf4e25ed076868e8
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
81.06947	23.0
83.08436	44.0
89.05811	32.0
91.08305	35.0
93.07024	26.0
95.08382	31.0
107.06609	28.0
107.08391	26.0
109.10433	81.0
133.08853	18.0
135.11885	23.0
136.11742	43.0
137.13039	23.0
138.13608	21.0
150.09114	19.0
150.64684	26.0
151.14346	25.0
191.17488	32.0
231.21455	38.0
233.22908	25.0
245.95418	23.0
286.24551	21.0
287.27805	20.0
319.28128	34.0
329.28799	27.0
347.29767	17.0
364.29758	40.0
365.14169	19.0
365.33997	45.0
366.26923	26.0
367.27621	22.0
367.33859	18.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GTB
PEPMASS=365.305928
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=28.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -70.0046; sirius atomic difference: -3C, -2H, -2O; buddy atomic difference: -3C, -2H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GTB
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GTB
SCANS=538
ADDUCT=[M+H]+
EXACTMASS=364.29862771
FORMULA=N/A
SPLASH=splash10-014r-3938000000-ddc2313fa147a0a72754
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
79.05182	31.0
85.10482	46.0
87.0442	30.0
88.81288	32.0
93.07022	30.0
101.06119	24.0
107.08492	25.0
109.10075	32.0
119.0864	24.0
121.10139	28.0
123.11456	24.0
133.09444	22.0
135.10915	20.0
137.13387	34.0
149.02562	34.0
151.09315	22.0
151.15071	55.0
152.15109	19.0
175.14238	32.0
179.18141	33.0
179.74304	18.0
205.19449	26.0
217.19214	39.0
227.16154	17.0
287.27887	50.0
299.12692	23.0
305.27509	20.0
306.27808	18.0
329.28381	16.0
345.21634	18.0
347.22726	18.0
347.28885	20.0
355.95847	17.0
363.16098	16.0
363.27103	42.0
364.33185	33.0
365.13486	63.0
365.21255	21.0
365.26309	24.0
366.26987	29.0
366.30939	42.0
367.13263	16.0
496.02765	28.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GTC
PEPMASS=365.3059
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=28.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -70.0046; sirius atomic difference: -3C, -2H, -2O; buddy atomic difference: -3C, -2H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GTC
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GTC
SCANS=539
ADDUCT=[M+H]+
EXACTMASS=364.29860041
FORMULA=N/A
SPLASH=splash10-014i-2309000000-1bd0d467f1ab828b72ca
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
79.05257	20.0
81.068	85.0
82.58466	16.0
83.04767	30.0
83.08395	79.0
83.4671	17.0
83.62601	12.0
85.06409	21.0
93.07224	17.0
95.08344	83.0
97.09695	30.0
102.05351	21.0
105.07451	36.0
107.08242	49.0
108.09048	20.0
109.0936	22.0
115.0731	29.0
119.08577	24.0
121.10113	22.0
123.11935	61.0
133.10165	33.0
135.11983	16.0
137.1272	20.0
139.11739	26.0
144.06905	27.0
150.1328	21.0
151.09515	19.0
157.10135	24.0
161.13139	13.0
165.44707	31.0
177.1721	27.0
179.14505	21.0
191.04099	19.0
193.60719	31.0
198.133	23.0
249.21785	21.0
291.25897	23.0
292.27097	25.0
320.263	15.0
329.24725	20.0
329.29013	20.0
339.21338	20.0
347.29688	22.0
359.25656	18.0
360.27866	30.0
360.7598	13.0
363.11261	20.0
363.23859	14.0
363.29639	18.0
365.19211	37.0
365.30811	911.0
365.54205	35.0
366.20609	18.0
366.31131	333.0
366.73886	12.0
367.30356	27.0
367.78433	22.0
368.21582	14.0
368.31754	61.0
368.35669	12.0
368.78568	18.0
369.24005	14.0
608.33063	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GTD
PEPMASS=365.306124
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=39.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -70.0044; sirius atomic difference: -3C, -2H, -2O; buddy atomic difference: -3C, -2H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GTD
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GTD
SCANS=540
ADDUCT=[M+H]+
EXACTMASS=364.29882375
FORMULA=N/A
SPLASH=splash10-05am-6921000000-8e1e2cb96ed5c91651b1
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
75.56168	18.0
77.04054	106.0
78.93902	42.0
79.05592	196.0
79.16234	11.0
79.38884	11.0
81.03217	66.0
81.07066	637.0
83.0861	272.0
85.09235	27.0
87.04579	32.0
89.06165	33.0
91.05493	272.0
93.07079	429.0
94.75519	12.0
95.05228	24.0
95.08686	586.0
97.06427	27.0
97.1026	147.0
103.0547	32.0
105.04794	36.0
105.07156	85.0
107.08673	287.0
108.09145	36.0
109.10231	252.0
110.10338	65.0
111.11662	24.0
113.09432	33.0
116.06081	40.0
117.07132	67.0
119.08678	131.0
120.09093	68.0
121.10075	558.0
121.32304	53.0
122.1049	48.0
123.07726	42.0
123.11926	162.0
125.13376	19.0
127.07021	33.0
131.08321	29.0
133.10202	155.0
135.04927	25.0
135.1171	99.0
137.13519	151.0
139.07703	39.0
139.11343	40.0
139.14914	29.0
144.72343	29.0
147.11943	79.0
149.10107	21.0
149.13197	198.0
149.50941	30.0
151.14667	22.0
158.09337	39.0
159.49677	21.0
161.10863	26.0
161.13229	113.0
163.15085	111.0
164.06279	32.0
164.14182	31.0
165.16687	110.0
166.16702	36.0
171.12451	13.0
175.15001	172.0
181.16391	32.0
189.16182	60.0
191.18044	91.0
193.19707	46.0
203.18108	33.0
204.17769	24.0
205.19534	130.0
205.36743	17.0
209.13196	27.0
210.19125	26.0
217.19629	32.0
219.22112	79.0
221.22482	31.0
223.23701	26.0
231.2095	26.0
233.23019	34.0
248.25203	25.0
250.22505	25.0
251.14929	30.0
260.25168	24.0
265.16049	32.0
265.24979	21.0
271.16623	22.0
287.2717	208.0
288.27319	30.0
289.27423	30.0
304.06949	18.0
305.28549	159.0
305.60315	20.0
306.28549	54.0
313.28851	25.0
314.08511	15.0
323.28857	28.0
329.28589	23.0
347.29071	22.0
348.30307	24.0
363.28317	47.0
364.28616	64.0
364.32791	20.0
365.26028	32.0
365.32693	23.0
366.31586	33.0
366.34775	23.0
1521.6925	31.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GTE
PEPMASS=365.306153
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=28.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -70.0043; sirius atomic difference: -3C, -2H, -2O; buddy atomic difference: -3C, -2H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GTE
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GTE
SCANS=541
ADDUCT=[M+H]+
EXACTMASS=364.29885322
FORMULA=N/A
SPLASH=splash10-05ar-5945000000-8d88b6dfec40858ac984
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
81.03403	28.0
81.06987	156.0
83.08566	81.0
85.10121	23.0
93.06934	86.0
95.08688	115.0
97.10481	61.0
98.10433	17.0
107.08906	54.0
109.09821	45.0
117.05637	27.0
121.10337	113.0
123.11697	71.0
135.07092	18.0
135.1114	45.0
136.12048	27.0
147.1185	63.0
149.17961	19.0
151.09239	26.0
161.13124	110.0
163.14873	67.0
165.16504	31.0
176.14896	23.0
179.1682	20.0
191.17868	61.0
197.09712	19.0
199.16833	26.0
207.17236	22.0
215.17122	39.0
217.18695	43.0
220.21791	25.0
248.23843	28.0
249.19586	16.0
261.26941	42.0
280.27451	21.0
284.16983	22.0
287.26993	128.0
288.27298	31.0
293.25305	16.0
305.28378	135.0
306.29221	38.0
322.20105	16.0
324.3013	17.0
329.28171	26.0
347.29529	22.0
350.26941	26.0
363.33188	47.0
365.1933	21.0
365.24686	38.0
365.3009	90.0
367.2558	17.0
618.02679	16.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GTF
PEPMASS=365.308672
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=28.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -70.0018; sirius atomic difference: -3C, -2H, -2O; buddy atomic difference: -3C, -2H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GTF
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GTF
SCANS=542
ADDUCT=[M+H]+
EXACTMASS=364.30137187
FORMULA=N/A
SPLASH=splash10-000t-5839000000-32a4ff8bc25d90146ebf
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
81.07103	21.0
95.08366	60.0
96.09035	40.0
120.09084	22.0
121.10136	19.0
125.1319	27.0
133.09904	30.0
151.09343	30.0
167.14322	24.0
180.08926	37.0
241.15875	19.0
261.09915	34.0
283.17084	22.0
303.30539	24.0
305.16623	23.0
329.28143	32.0
347.29459	26.0
365.20065	21.0
365.2804	16.0
366.28659	26.0
366.35504	16.0
368.33328	22.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GTG
PEPMASS=365.34
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -69.9705; sirius atomic difference: -2C, 2H, -3O; buddy atomic difference: -2C, 2H, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GTG
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GTG
SCANS=543
ADDUCT=[M+H]+
EXACTMASS=364.3327
FORMULA=N/A
SPLASH=splash10-014i-1915000000-1fe3ee5ae748070b955a
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap Velos
IONIZATION=ESI
CHROMATOGRAPHY=LC
93.0695	234.1
94.44726	218.9
95.08495	4588.0
97.06438	455.6
97.10075	2288.7
99.04318	255.5
99.08011	1136.3
107.08537	1194.9
109.10081	8299.6
110.10451	227.4
111.07956	498.7
111.1165	2796.3
113.05939	1192.5
113.37344	207.3
119.08538	591.0
121.10072	2164.3
121.86797	179.0
122.65089	227.0
123.08034	1351.0
123.11652	11608.1
125.09571	920.9
125.13194	920.7
127.1114	1253.0
133.10086	528.7
135.08034	948.9
135.11646	1517.9
137.09618	1785.6
137.13223	3499.0
138.09973	493.4
139.07471	416.3
139.1116	1431.0
141.12691	532.0
145.10182	225.9
147.09171	276.9
147.11629	389.6
149.0592	732.2
149.09587	770.9
149.13219	2622.6
151.07582	400.6
151.11124	561.9
151.14784	3444.1
153.0903	561.4
153.12654	645.7
155.10674	772.8
161.09538	393.0
161.13196	727.9
163.11133	876.3
163.14769	1558.1
165.09639	249.7
165.12697	589.4
165.16338	2072.8
167.14275	500.0
169.12184	336.9
169.15872	384.2
175.11124	368.3
175.1476	823.5
177.12613	438.8
177.16376	1429.1
179.1073	370.2
179.14345	918.0
179.17976	472.5
180.76642	185.4
181.15776	442.6
183.1122	604.1
183.1382	354.2
183.17184	300.6
187.11089	296.3
189.12621	329.1
189.16295	706.0
191.14183	314.1
191.17902	1880.5
193.15846	269.7
193.19435	647.9
195.80615	203.6
201.12729	580.2
203.14456	290.2
203.17947	417.8
205.19505	1094.3
207.17378	386.2
207.20915	311.2
209.15335	279.8
209.19049	485.6
217.1951	241.4
219.17519	248.5
219.21017	468.2
221.18935	445.4
233.22659	566.1
235.17027	260.4
243.1738	337.1
249.2204	398.4
251.23769	236.5
263.23669	298.0
265.21664	219.2
267.2887	246.1
277.25385	388.8
289.25314	476.3
291.2677	271.9
295.16348	445.8
299.27109	226.9
301.29071	297.7
305.2858	564.6
307.26248	481.5
307.30112	354.5
309.14313	253.4
309.19968	1837.5
319.29721	529.6
320.29385	936.8
323.29269	411.1
327.22784	465.8
329.2825	888.0
336.1734	318.5
346.31882	291.4
347.29559	2045.9
348.28848	1906.0
364.32376	4658.6
365.09036	249.6
365.14343	480.1
365.16034	576.6
365.21201	4557.8
365.2619	10544.4
365.30173	8956.0
366.04599	672.0
366.20981	273.7
366.26511	214.7
366.30066	218.9
381.70535	288.3
413.02783	228.4
430.37408	193.3
470.90848	194.4
476.89771	195.3
656.78357	230.5
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GTH
PEPMASS=365.338776
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -69.9717); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GTH
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GTH
SCANS=544
ADDUCT=[M+H]+
EXACTMASS=364.3314756347661
FORMULA=N/A
SPLASH=splash10-00kb-0439000000-d0ad11eca26be164de4a
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap Velos
IONIZATION=ESI
CHROMATOGRAPHY=LC
71.28399	22.1
77.12328	3.7
81.1349	81.4
83.19215	61.2
85.20404	15.0
87.07178	4.1
91.09921	7.0
93.11178	14.2
95.10818	136.7
97.23164	45.2
99.04406	146.5
100.2444	17.1
102.01013	8.4
107.18151	40.6
109.14703	375.6
110.21147	4.7
111.17607	92.5
112.19513	6.7
113.15187	44.0
114.16376	6.5
119.06317	10.8
121.1201	46.8
123.09359	833.0
123.6951	13.0
125.1455	89.2
127.10413	57.2
128.61143	3.8
129.27695	2.7
133.1369	48.9
135.11911	121.1
137.13513	166.7
139.11166	65.1
139.82426	21.0
141.18646	88.9
143.16183	10.7
147.18729	18.0
149.11655	173.9
150.07916	5.5
151.14471	346.3
152.03778	4.0
153.17209	53.5
155.13199	61.2
156.19899	4.3
157.13657	8.9
158.12624	6.3
161.233	40.5
163.14693	163.5
165.12135	408.2
166.14081	20.3
167.26811	42.4
169.24576	23.8
171.22049	17.5
173.06738	15.6
175.2464	14.4
177.24591	90.4
178.00818	8.2
179.20474	118.1
180.30341	5.4
181.22017	73.4
183.20776	25.6
185.14359	7.4
187.25661	5.8
189.20892	41.4
191.15338	215.3
193.21667	128.1
195.17322	87.0
197.21191	66.8
200.15222	5.8
201.74564	5.1
203.21558	65.0
205.20306	289.5
207.11151	76.4
208.27081	4.7
209.23532	51.4
211.23172	75.3
213.54959	5.5
215.03738	4.3
217.32233	17.7
218.314	1.6
219.26721	82.6
220.03339	7.1
221.2486	153.5
222.0477	16.3
223.22363	96.5
225.18738	79.4
226.20016	7.9
227.36438	24.0
229.20981	26.6
231.31918	39.8
232.12119	9.7
233.25336	203.6
234.3584	7.6
235.20911	57.4
236.27167	10.6
237.19843	50.9
239.22482	90.5
240.17438	12.6
241.33838	39.8
243.19632	5.8
245.1702	65.8
247.38828	30.7
248.1192	6.8
249.28879	59.3
250.13358	7.1
251.25253	59.8
253.17834	180.6
254.1214	3.8
255.32864	19.4
257.3562	25.3
259.29507	25.1
261.25082	34.6
263.2179	87.0
265.59146	30.2
266.28024	3.8
267.20639	68.7
268.36459	17.8
269.28754	59.4
270.19397	11.7
271.28552	24.9
273.22903	26.1
274.06107	9.1
275.21912	31.4
277.20114	133.1
278.63721	5.6
279.26764	49.3
281.44031	81.1
282.41599	9.0
283.41135	11.7
287.24741	41.9
289.3718	58.4
291.28662	79.5
293.35153	67.5
295.33081	93.6
296.27118	16.7
297.13535	295.6
298.26089	4.8
301.31702	22.5
303.27182	40.2
304.44971	10.5
305.36102	136.7
306.34473	17.7
307.27737	730.1
309.14072	221.6
310.23483	25.7
311.31696	7.8
313.13663	78.2
315.28543	17.4
318.44418	10.2
319.27472	117.0
320.28088	57.3
321.35266	121.9
322.18494	20.4
323.40277	166.4
324.19067	13.0
327.04489	6.9
329.28064	500.8
330.34589	11.7
331.46796	10.9
332.49323	9.8
333.31973	18.9
334.32596	8.4
335.30212	33.9
337.41357	40.7
338.4043	10.9
347.29956	3294.3
348.10522	213.2
349.20142	6.6
350.43634	5.8
364.43625	432.9
365.2851	2124.6
366.35657	250.7
367.60944	5.9
589.70184	10.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GTI
PEPMASS=365.340271
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -69.9702; sirius atomic difference: -10C, -5H, 3B, 1F, 5N, -4O; buddy atomic difference: -2C, 2H, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GTI
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GTI
SCANS=545
ADDUCT=[M+H]+
EXACTMASS=364.332970996094
FORMULA=N/A
SPLASH=splash10-0002-0698000000-610ae42a830b26f5604a
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap Velos
IONIZATION=ESI
CHROMATOGRAPHY=LC
69.53192	2.9
71.06828	48.1
77.33665	9.2
79.16055	10.6
80.46657	7.0
81.11372	101.8
82.0954	7.7
83.14993	117.4
85.13907	175.0
91.10836	9.0
92.04321	6.2
93.02444	8.0
95.07053	286.1
97.10229	192.2
97.76872	3.2
99.10548	142.5
105.18625	10.9
107.11485	38.3
109.14331	378.3
111.15053	339.5
112.31813	18.4
113.17242	177.3
115.15194	4.4
117.29852	3.3
119.04213	38.9
121.13853	68.3
123.09297	553.5
124.24066	12.5
125.14632	237.8
127.08577	246.0
129.11932	32.6
131.19951	6.1
133.12697	47.5
135.10361	85.2
136.08519	6.7
137.09718	672.9
138.40387	7.5
139.14044	81.3
141.13121	255.3
143.28804	6.7
145.13406	12.6
147.04893	18.0
149.18488	166.9
149.94562	2.5
151.12254	699.2
153.15262	156.9
155.15463	398.5
156.37891	18.7
157.30359	10.5
159.20964	11.1
161.2261	63.3
163.21161	172.1
165.1207	651.7
166.02403	7.6
167.26758	48.3
169.12592	771.4
171.22046	9.4
173.10414	36.0
175.1814	116.4
177.09915	156.1
179.13446	507.7
179.91251	14.3
181.1481	90.1
183.1709	601.4
183.7859	8.7
185.16565	27.3
187.10971	13.4
189.11554	147.0
189.74747	23.2
191.17908	43.8
193.22015	518.6
195.14969	140.0
196.29037	12.9
197.15057	926.4
199.24149	25.7
203.20956	167.2
205.23813	97.4
206.08981	8.3
207.14896	537.0
208.30136	2.1
209.26782	65.9
211.19226	923.3
213.13901	16.5
217.17783	73.4
219.19113	109.8
220.6452	14.6
221.25513	486.1
223.15811	56.8
225.16937	1125.5
225.83154	25.2
227.26767	6.5
231.22125	45.3
233.24634	95.1
235.18979	387.5
236.1925	28.2
237.30804	62.0
239.16202	1345.6
240.11154	14.4
241.16074	15.4
243.18549	11.3
245.22623	147.8
246.53961	14.4
247.32355	24.2
249.19788	445.4
250.27435	2.7
251.25812	65.1
252.34091	22.8
253.21887	992.7
254.10593	24.5
255.25702	39.6
257.27069	18.8
259.35852	46.1
260.3591	11.5
261.41006	25.0
263.2038	473.5
265.31525	71.1
267.1879	1109.4
268.10153	13.4
269.30533	67.4
270.34521	44.9
271.43665	44.1
273.25485	93.5
275.28848	77.3
277.36011	205.5
279.3396	61.4
281.17874	1649.3
282.14285	61.5
283.64523	7.3
284.37085	2.5
287.29938	28.6
288.38242	20.9
289.33551	215.7
290.20349	7.8
291.31537	531.9
292.16739	6.7
293.28992	32.7
295.18076	1094.2
295.99713	31.4
297.36612	23.3
298.45978	3.1
301.31125	10.7
303.47266	21.1
305.16394	68.7
307.3696	388.4
308.48419	59.0
309.33676	994.1
310.30746	27.5
315.34293	22.1
319.34628	1534.6
320.19855	71.0
321.32397	81.4
323.26086	228.4
326.28827	21.9
329.28876	914.0
330.00327	32.0
331.41797	5.2
332.5191	3.2
333.38144	64.1
335.32974	54.8
336.59875	17.1
337.41882	11.6
338.35431	9.5
347.29623	6913.2
348.17862	84.9
349.18619	13.9
350.45465	12.6
364.30756	753.5
365.35748	390.7
366.49399	26.5
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GTJ
PEPMASS=365.341187
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -69.9693; sirius atomic difference: -2C, 2H, -3O; buddy atomic difference: -2C, 2H, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GTJ
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GTJ
SCANS=546
ADDUCT=[M+H]+
EXACTMASS=364.333886523438
FORMULA=N/A
SPLASH=splash10-067j-9602000000-5cb1df0c03a15f9866dc
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Orbitrap Exploris 480
IONIZATION=ESI
CHROMATOGRAPHY=LC
55.01807	10638.1
55.05426	67572.8
57.03346	52948.0
57.0699	103224.0
57.07318	11052.1
67.0543	127630.2
67.05854	10796.3
69.06992	122314.0
71.04927	82974.0
71.08549	55618.2
79.05431	24840.0
81.06995	278355.2
81.07623	8514.9
83.04955	11099.1
83.08556	151730.2
83.09123	10389.4
85.06483	74637.8
85.10142	24600.3
87.04436	7644.7
91.05416	16747.0
93.06996	55287.7
95.04939	17281.2
95.08559	370499.8
97.0649	29728.2
97.1012	91250.7
99.08028	40452.6
105.07022	22706.9
107.0855	70319.3
109.06525	9128.7
109.10122	273802.7
109.11036	15540.7
111.04392	8291.4
111.08076	25899.0
111.11707	31476.1
113.06017	10645.5
113.09615	34819.2
119.08582	33942.6
121.10132	83870.5
123.08042	11467.5
123.11687	131693.8
125.09635	15085.7
127.11192	16945.2
131.08607	14577.8
133.1015	41499.8
135.1169	80035.7
137.09636	8073.7
137.13272	61810.7
139.07559	8987.3
139.112	10429.2
141.12778	17825.4
145.10121	21936.2
147.1169	42063.8
149.13264	45170.8
151.1124	10688.8
151.14809	45051.2
155.14311	8690.6
159.11765	11111.7
161.13304	31334.3
163.14893	28748.2
165.16489	14777.6
175.1489	26096.1
177.16454	21905.9
179.14455	8956.1
179.17915	14482.3
189.16432	21542.4
191.1797	8900.3
193.19453	10392.1
203.17905	9862.0
229.18062	9116.6
235.20679	8142.9
243.19719	9452.7
247.24348	11731.7
254.83766	7058.1
286.9761	10788.0
309.19965	18706.8
319.30206	10042.1
329.28241	17794.4
329.32492	11035.8
337.31055	9884.1
347.28723	90762.8
347.34351	67185.9
365.25253	12765.4
365.30389	102947.9
365.34482	92006.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GTK
PEPMASS=365.343384
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -69.9671; buddy atomic difference: -2C, 2H, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GTK
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GTK
SCANS=547
ADDUCT=[M+H]+
EXACTMASS=364.336083789063
FORMULA=N/A
SPLASH=splash10-0159-0079000000-51a2e83dd17e67456443
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap Velos
IONIZATION=ESI
CHROMATOGRAPHY=LC
112.86201	12.2
139.13191	7.5
147.08508	5.8
159.10971	7.3
208.11523	19.8
208.91641	5.7
247.18942	5.7
255.14777	3.2
259.12338	35.5
263.11499	19.6
277.13474	8.9
281.29031	7.7
283.2684	576.1
284.2225	41.4
285.54657	3.2
297.32111	64.1
299.36807	12.0
305.29941	18.7
306.24985	5.1
307.22601	65.5
319.3978	11.9
321.33871	147.8
322.15134	22.6
325.27655	20.8
326.32623	18.1
329.29041	30.9
337.52478	9.5
347.28986	33.8
365.40991	532.8
366.40085	58.4
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GTL
PEPMASS=365.343414
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -69.9671; sirius atomic difference: -2C, 2H, -3O; buddy atomic difference: -2C, 2H, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GTL
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GTL
SCANS=548
ADDUCT=[M+H]+
EXACTMASS=364.336114306641
FORMULA=N/A
SPLASH=splash10-014i-0029000000-0d693be4ef14c992ef4b
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap Velos
IONIZATION=ESI
CHROMATOGRAPHY=LC
97.34943	7.8
99.06592	2.9
113.08844	4.2
126.97768	5.7
134.19586	3.3
145.02402	11.4
153.2222	5.6
165.09247	3.9
166.16333	5.1
171.29324	9.0
180.34402	9.0
181.08102	9.3
183.26202	4.7
197.31967	11.6
201.32907	12.9
207.31851	4.7
211.2774	11.4
219.27225	3.7
221.25491	4.3
223.26126	12.3
229.18695	9.8
233.31854	10.7
237.11816	3.8
249.20639	18.3
251.22446	29.8
259.10794	4.6
259.83719	5.5
261.52145	7.7
269.21136	11.4
271.27536	14.1
273.38153	3.2
275.22693	5.9
277.19363	51.5
281.12958	13.7
283.32104	467.3
284.03604	5.7
287.70071	17.1
291.27148	7.7
293.23911	20.6
295.28671	3.8
297.28033	16.3
303.22928	7.1
305.3161	28.4
307.31522	75.0
308.29349	2.2
319.36191	66.0
321.31305	292.9
322.55273	4.0
326.09732	10.4
327.01584	5.6
329.2793	87.9
331.41119	5.8
335.16602	6.2
344.95926	19.1
347.29782	83.4
348.23032	22.8
364.27637	4.7
365.39651	2116.7
366.42661	92.5
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GTM
PEPMASS=366.284896
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -69.0256; sirius atomic difference: -8C, -3H, 1N, 1O; buddy atomic difference: -8C, -3H, 1N, 1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GTM
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GTM
SCANS=549
ADDUCT=[M+H]+
EXACTMASS=365.277596249253
FORMULA=N/A
SPLASH=splash10-0k9i-7901000000-757c50f226918e352666
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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51.35154	1005.7
55.01843	1537.3
55.05487	7771.5
57.03405	2651.6
57.07044	39461.1
59.04964	15936.9
67.0547	17361.5
67.90367	1200.4
69.03391	2285.9
69.07021	18842.4
71.0495	9583.9
71.08591	45256.7
73.06528	2348.5
77.05991	2686.3
78.60681	1057.6
79.05461	9254.1
80.16121	1036.5
81.07013	32866.9
82.07379	1724.4
83.0495	5888.7
83.08573	17119.1
85.02875	2464.7
85.06492	9013.9
85.1014	32125.9
87.04425	32739.2
89.05988	35016.2
91.05429	5689.3
93.07015	17822.5
94.07337	2103.9
95.04926	11651.2
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96.08885	2366.8
97.06467	11855.3
97.10149	11603.1
97.97269	1172.9
99.04404	12126.2
99.08055	11993.5
101.06007	4481.3
103.03911	51339.5
103.07552	11705.3
105.06995	13141.2
107.04932	2115.0
107.07034	5392.8
107.08572	19925.1
109.0651	6442.2
109.10136	21378.7
111.04432	1749.5
111.0804	11206.0
111.11725	5058.6
113.0599	2239.7
113.09627	1509.1
117.07072	1540.4
119.08546	13805.9
121.06513	3090.2
121.09281	2215.5
121.10102	18409.8
123.08073	8348.2
123.11686	8931.1
125.05989	6977.0
125.09613	8514.5
127.07565	2039.4
127.11198	6966.3
131.07069	14020.8
131.08575	8537.6
133.06485	2040.2
133.08617	14573.6
133.10117	13415.4
135.08109	4517.5
135.11696	15039.5
136.12071	1192.0
137.06097	1160.5
137.09628	6344.4
137.13258	2368.4
138.05502	6541.5
139.07549	2644.6
139.11206	4848.4
141.09142	2004.1
143.0856	2918.9
145.10146	8449.3
147.08034	1677.6
147.10156	13114.9
147.11713	12201.2
148.12091	1384.4
149.09654	6385.8
149.13266	9649.4
151.09674	2325.7
151.11217	9297.6
151.14922	1943.0
151.50992	1187.4
153.09119	1750.8
154.12259	1281.7
155.10634	5213.0
157.10152	5145.0
159.11717	7931.1
161.09639	7054.9
161.13275	3205.8
163.07599	1821.0
163.09682	22103.9
163.11201	5074.6
163.14841	5809.7
165.09181	2464.3
165.12779	2785.7
167.10774	1583.0
167.14388	1523.3
169.10307	1655.7
171.1169	2468.4
172.12102	1542.1
173.13237	6894.7
175.11192	2564.2
175.14862	5659.5
177.12762	4984.0
177.16368	2282.0
179.10722	2729.2
179.1433	2179.3
181.1227	2760.9
182.15437	2967.8
184.07343	19253.3
185.13361	1280.5
187.11252	1586.2
187.14799	2229.9
189.12779	2057.5
189.16441	3078.7
191.09175	7447.4
191.14299	1713.7
193.12195	8366.7
193.15938	2185.9
195.12221	8799.8
199.14967	1628.1
201.16388	2118.6
203.14407	1425.7
205.12242	1362.2
209.10181	4966.2
209.11978	2042.0
223.13226	1574.6
229.2173	5702.2
231.13896	2024.9
264.26917	6043.8
275.19904	5470.5
289.25168	1295.0
291.19415	2274.9
293.21198	2978.2
313.24973	1498.5
325.14694	1995.9
329.24722	2819.4
329.28372	1622.1
330.24713	2340.4
331.18866	1675.0
331.22485	2682.5
331.26184	6228.1
331.29987	1606.2
343.1571	12377.5
347.258	6032.7
347.29449	3875.8
348.2561	2863.8
348.29538	2163.2
349.30182	7560.4
365.2662	21307.2
365.30789	1669.2
366.26993	10096.0
367.24857	4727.5
367.28665	2748.1
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GTN
PEPMASS=367.319577
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=28.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -67.9909; sirius atomic difference: -3C, -2O; buddy atomic difference: -3C, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GTN
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GTN
SCANS=550
ADDUCT=[M+H]+
EXACTMASS=366.31227738
FORMULA=N/A
SPLASH=splash10-014j-0449000000-6bdb012b935bbcd3a13c
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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1997.80933	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GTO
PEPMASS=367.322652
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=28.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -67.9878; sirius atomic difference: -3C, -2O; buddy atomic difference: -3C, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GTO
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GTO
SCANS=551
ADDUCT=[M+H]+
EXACTMASS=366.31535241
FORMULA=N/A
SPLASH=splash10-014i-0449000000-b91988e98e3208ff3fa4
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
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COLLISION_ENERGY=28.0
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GTQ
PEPMASS=367.333817
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=28.0
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GTR
PEPMASS=367.333867
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=28.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GTR
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GTR
SCANS=554
ADDUCT=[M+H]+
EXACTMASS=366.32656661
FORMULA=N/A
SPLASH=splash10-014i-0649000000-9d3c8849321c24d6c765
MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
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1970.50281	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GTS
PEPMASS=367.334091
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=28.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -67.9764; sirius atomic difference: -4C, 2N, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GTS
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GTS
SCANS=555
ADDUCT=[M+H]+
EXACTMASS=366.32679112
FORMULA=N/A
SPLASH=splash10-014i-0549000000-fb7f4a3fe4aa26b37c06
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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1956.22412	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GTT
PEPMASS=367.33443
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=28.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -67.9761; sirius atomic difference: -4C, 2N, -3O; buddy atomic difference: 1C); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GTT
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GTT
SCANS=556
ADDUCT=[M+H]+
EXACTMASS=366.32713006
FORMULA=N/A
SPLASH=splash10-014i-1769000000-58bd142178f3fe096035
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
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INSTRUMENT_MODEL=maXis impact
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BEGIN IONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
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END IONS

BEGIN IONS
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PEPMASS=367.334524
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=28.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
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NAME=Candidate bile acid C26_dihydroxy (delta mass -67.976; sirius atomic difference: -4C, 2N, -3O; buddy atomic difference: 1C); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
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SPECTRUMID=GNPS2LIB00000009GTV
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GTV
SCANS=558
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EXACTMASS=366.32722424
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MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
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END IONS

BEGIN IONS
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CHARGE=1
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FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=28.0
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DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
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USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GTW
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BEGIN IONS
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PEPMASS=367.334787
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=28.0
SOURCE_INSTRUMENT=LC-ESI-qTof
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SEQ=*..*
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NAME=Candidate bile acid C26_dihydroxy (delta mass -67.9757; sirius atomic difference: -4C, 2N, -3O; buddy atomic difference: 1C); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GTX
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GTX
SCANS=560
ADDUCT=[M+H]+
EXACTMASS=366.32748722
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MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GTY
PEPMASS=367.334981
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=28.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -67.9755; sirius atomic difference: -4C, 2N, -3O; buddy atomic difference: 1C); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GTY
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GTY
SCANS=561
ADDUCT=[M+H]+
EXACTMASS=366.32768121
FORMULA=N/A
SPLASH=splash10-0gb9-0549000000-c428c90bc8d3d1191c05
MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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1914.24524	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GTZ
PEPMASS=367.335017
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=28.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -67.9755; sirius atomic difference: -4C, 2N, -3O; buddy atomic difference: 1C); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GTZ
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GTZ
SCANS=562
ADDUCT=[M+H]+
EXACTMASS=366.32771668
FORMULA=N/A
SPLASH=splash10-014i-1958000000-fd7ca086ed50a40015b6
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GU0
PEPMASS=367.335295
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=28.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
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INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GU0
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GU0
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ADDUCT=[M+H]+
EXACTMASS=366.3279952
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MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GU1
PEPMASS=367.335441
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=28.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -67.9751; sirius atomic difference: -4C, 2N, -3O; buddy atomic difference: 1C); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GU1
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GU1
SCANS=564
ADDUCT=[M+H]+
EXACTMASS=366.32814133
FORMULA=N/A
SPLASH=splash10-014i-1769000000-e43a70378b71fb7434ed
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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1949.65015	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GU2
PEPMASS=367.335464
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=28.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -67.975; sirius atomic difference: -4C, 2N, -3O; buddy atomic difference: 1C); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GU2
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GU2
SCANS=565
ADDUCT=[M+H]+
EXACTMASS=366.32816423
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MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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1953.15552	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GU3
PEPMASS=367.367761
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=28.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -67.9427; sirius atomic difference: -3C, 4H, 2N, -4O; buddy atomic difference: -3C, 4H, 2N, -4O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GU3
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GU3
SCANS=566
ADDUCT=[M+H]+
EXACTMASS=366.36046083
FORMULA=N/A
SPLASH=splash10-01di-0229000000-7173e6ed8cd69f1ec267
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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357.14294	76.0
362.21399	160.0
364.5864	64.0
365.194	224.0
365.26514	316.0
365.31937	76.0
365.36118	100.0
366.11014	136.0
366.19385	204.0
366.22525	268.0
366.28683	740.0
366.31723	372.0
366.72665	224.0
367.10745	20.0
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367.25516	316.0
367.28265	300.0
367.29437	296.0
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367.50751	180.0
368.01074	84.0
368.07178	72.0
368.21121	208.0
368.27975	276.0
368.37344	880.0
369.21698	264.0
369.26935	120.0
369.29813	452.0
369.35052	412.0
369.69452	72.0
369.86273	44.0
370.2894	200.0
370.50534	124.0
370.73114	208.0
371.22891	112.0
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386.22391	132.0
408.00308	20.0
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447.21552	136.0
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462.32462	216.0
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510.88205	20.0
527.32806	144.0
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568.47089	20.0
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573.73492	20.0
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663.53528	20.0
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690.72412	20.0
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760.93646	20.0
762.85706	20.0
781.01233	20.0
781.06793	20.0
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870.83295	20.0
885.6441	20.0
887.84637	20.0
912.67181	20.0
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924.95288	20.0
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996.60016	20.0
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1111.73499	20.0
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1536.99963	20.0
1588.45032	20.0
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1643.42273	20.0
1702.3064	20.0
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1730.56531	20.0
1769.5448	20.0
1806.18628	20.0
1836.26208	20.0
1846.08911	20.0
1851.79089	92.0
1870.26416	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GU4
PEPMASS=371.101815
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=40.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -64.2087); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GU4
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GU4
SCANS=567
ADDUCT=[M+H]+
EXACTMASS=370.0945155
FORMULA=N/A
SPLASH=splash10-0a4u-3589000000-96aa35d7ea13e1391455
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
77.00455	42.0
79.01971	23.0
81.06544	33.0
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91.0583	244.0
92.04504	25.0
95.01852	70.0
97.10316	49.0
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107.05487	23.0
109.10128	69.0
111.04733	28.0
114.95559	26.0
119.05498	12.0
127.5784	53.0
129.99254	22.0
135.07687	39.0
137.05374	24.0
143.09386	25.0
147.06552	31.0
147.07976	43.0
148.97092	18.0
149.05099	64.0
149.09778	27.0
167.0591	22.0
167.08432	24.0
167.94736	42.0
170.00854	52.0
171.09764	28.0
172.08978	42.0
175.02446	46.0
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183.06683	31.0
191.00204	37.0
191.14159	26.0
196.0204	26.0
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223.02768	32.0
237.1096	24.0
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240.95538	40.0
241.04199	34.0
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241.96385	32.0
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265.42773	22.0
266.99493	76.0
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268.99411	36.0
269.81876	20.0
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281.05286	43.0
281.95392	30.0
282.2677	32.0
283.02881	38.0
285.01395	428.0
285.27017	30.0
286.0097	42.0
287.01065	66.0
288.01062	21.0
298.03986	27.0
299.25897	31.0
300.06787	31.0
303.02393	34.0
303.0766	35.0
303.65848	30.0
304.02545	35.0
313.28708	26.0
314.34625	27.0
317.086	31.0
325.043	17.0
329.2872	22.0
329.97321	34.0
331.30475	103.0
332.27289	35.0
332.31747	25.0
333.31683	22.0
341.03281	25.0
347.28973	24.0
349.32278	40.0
352.34915	29.0
354.32819	19.0
355.01227	17.0
355.06793	227.0
355.66461	17.0
356.07413	77.0
356.24561	26.0
357.0647	79.0
369.23517	30.0
369.29486	27.0
369.34647	24.0
370.25662	37.0
370.43307	25.0
371.09698	46.0
371.19235	32.0
372.3317	22.0
373.09082	36.0
373.1315	29.0
373.20578	28.0
399.24863	21.0
401.17648	25.0
456.84439	25.0
523.10925	24.0
600.4444	24.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GU5
PEPMASS=374.290321
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -61.0202; sirius atomic difference: -6C, -3H, 1N; buddy atomic difference: -6C, -3H, 1N); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GU5
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GU5
SCANS=568
ADDUCT=[M+H]+
EXACTMASS=373.283020740337
FORMULA=N/A
SPLASH=splash10-0udi-0009000000-4466f4710ff5b0952211
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
101.05953	1528.5
107.71918	1330.9
109.1011	2091.7
111.77006	1414.1
114.25631	1490.3
128.11624	1181.9
141.83081	1249.4
218.07417	1594.1
243.26892	1320.3
275.73044	1414.4
282.27917	78701.1
283.28241	7715.7
287.19519	2040.8
300.28973	355130.3
301.29312	43019.4
301.31039	1976.3
310.27396	87804.0
310.29218	3062.2
311.27734	11948.7
311.83197	2195.6
328.28467	156413.6
328.31665	1560.3
328.32285	1499.5
329.28796	19324.6
333.17035	1404.1
333.20117	54489.7
334.20419	6765.6
338.26886	4508.7
340.28351	1648.0
346.29517	65894.7
347.29889	7820.3
356.27951	65988.2
357.28244	8347.1
359.01529	1429.8
374.28912	26077.2
374.32584	15540.4
375.25122	2656.6
375.29178	4678.4
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GU6
PEPMASS=374.327363
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -60.9831; sirius atomic difference: -5C, 1H, 1N, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GU6
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GU6
SCANS=569
ADDUCT=[M+H]+
EXACTMASS=373.320062789958
FORMULA=N/A
SPLASH=splash10-00fr-4925000000-72b98cc623c8c4d43f11
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive HF-X
IONIZATION=ESI
CHROMATOGRAPHY=LC
51.70386	2094.2
52.24786	1526.8
52.5832	1435.9
55.05491	12474.3
56.25325	1497.8
57.03427	5001.1
57.07061	18989.9
59.04984	2251.0
59.06114	2104.5
60.53895	1387.9
60.68214	1509.7
62.90553	1622.0
67.05491	21864.4
67.5318	1998.7
68.22995	1863.4
69.03412	3469.7
69.07053	28643.7
71.04987	3345.3
71.0862	14824.4
73.04753	6012.0
73.06542	1606.1
74.0826	1689.5
79.05483	10426.6
81.0705	41744.7
82.0739	3228.6
83.04971	4486.8
83.08611	24393.1
84.08949	3347.5
85.02906	1933.1
85.06529	8722.4
85.10187	6628.4
85.76701	1961.5
87.04469	2298.3
89.06033	2007.1
90.97733	2175.0
91.05473	6517.9
91.05794	7229.0
93.05465	1809.7
93.07032	22070.0
94.07364	1926.3
95.04974	2540.2
95.08599	59905.4
95.5664	1408.4
96.08943	3910.7
97.06529	13892.0
97.10165	20133.0
98.10495	1629.1
99.04454	4216.6
99.0808	9868.7
101.0602	6766.3
105.07031	10425.8
106.08666	1734.3
107.04944	1694.1
107.08593	31229.0
109.06497	7799.7
109.10155	61494.5
110.10499	3117.0
111.04449	3878.4
111.0808	10852.2
111.11721	13298.8
113.06002	6160.1
115.07559	4477.6
116.33451	1867.0
117.07028	3448.8
119.08581	15823.6
121.06522	4649.1
121.10139	44834.1
122.10486	3539.0
123.08082	13949.3
123.11705	73997.0
124.12029	9019.1
125.0601	4128.1
125.09622	8839.1
125.13271	4918.3
127.07558	3678.0
127.11185	3957.6
129.07004	2668.3
129.091	3087.3
131.08578	8915.3
133.10126	21347.7
135.08049	7843.5
135.11696	27430.6
135.16626	1580.9
136.11995	3117.5
137.05928	1806.0
137.09615	13228.7
137.13257	17727.4
138.09149	1773.6
139.07559	3576.1
139.11179	10331.2
141.09129	4978.7
143.08566	2728.7
143.10689	6163.1
145.10123	11439.3
147.08055	4670.0
147.11684	13773.0
149.09619	15667.9
149.13257	27553.0
150.09943	1711.1
150.13564	2296.7
151.07538	3724.0
151.11189	5578.8
151.14833	13725.3
152.1089	1507.6
152.11552	2062.3
153.05458	1660.5
153.09113	5236.8
153.12764	6878.3
155.07048	2009.2
155.08557	2091.9
155.10689	4777.7
157.10133	5188.6
157.12274	3324.9
159.08066	1752.2
159.11687	12826.6
159.34236	1459.3
161.09631	5018.8
161.13251	14229.1
161.79623	1733.1
162.1364	1585.5
162.88815	1429.7
163.07559	3979.6
163.11147	9938.8
163.14804	20682.2
165.09119	3018.9
165.12756	6175.5
165.1638	5688.2
167.10637	1899.3
167.14287	5126.6
169.08612	5712.1
169.10121	2226.9
169.12271	4553.3
169.15845	1790.9
170.80592	1689.4
171.10204	1638.5
171.11717	5776.3
171.13795	3033.2
173.09618	2919.3
173.13271	8595.4
174.13632	2287.1
175.11192	4628.0
175.14798	8399.8
176.15175	1911.5
177.09155	2525.6
177.12749	6364.7
177.16402	12576.4
178.16745	2611.5
179.10692	3436.6
179.14316	4951.2
179.17984	2041.8
181.08589	2294.9
181.10138	1963.1
181.12265	4787.0
181.15877	4422.7
183.11681	2769.2
183.1395	1615.8
183.17418	1806.3
185.09601	2352.9
185.13268	4005.1
185.15366	1728.5
187.09564	1605.7
187.11188	3494.4
187.14832	4798.6
189.12776	2733.9
189.16408	5411.8
191.10699	2403.6
191.14334	4508.7
191.17953	10688.7
192.18327	2075.9
193.12262	2895.7
193.15883	1942.3
193.19521	2088.7
195.13838	4414.5
195.17473	2569.5
197.13284	3478.3
199.11145	1930.2
199.14822	2880.9
199.16933	3010.9
201.12782	2764.1
201.16347	3416.4
203.1073	1971.1
203.12785	2059.9
203.14323	3036.4
203.17969	4983.3
205.08572	1873.4
205.12239	3738.0
205.15935	3445.6
205.19522	2239.5
207.1376	2028.7
209.0963	1604.9
209.13205	1662.0
209.15367	2714.2
209.19037	2272.2
210.46568	4578.8
211.1124	2440.3
211.16977	2741.5
213.14899	2073.9
213.18518	2244.6
215.18008	4300.8
217.1225	1916.7
217.15817	3408.0
217.19553	5306.3
219.21107	6538.8
220.21503	1922.0
223.16949	2940.1
225.16422	2027.9
227.17982	2167.5
231.17459	3016.4
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233.15419	2528.0
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233.79617	1823.5
235.20561	3337.6
239.14357	2198.8
243.13925	2183.0
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245.19044	2902.9
245.22604	2545.6
247.24182	7504.4
253.12234	2437.6
257.2265	2712.0
261.18542	1872.3
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263.0466	5308.2
263.20114	2296.6
263.23715	4624.1
265.21713	1749.3
265.2525	10723.8
269.7374	1682.8
275.16452	2211.2
275.20114	2349.4
275.23724	3870.5
279.23248	2010.7
281.15308	2137.3
283.13336	2769.7
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287.00665	3851.9
287.23627	1906.7
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294.25089	3699.8
297.2605	1549.5
297.27866	20392.3
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299.20248	1617.7
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307.26318	14790.0
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315.23349	2000.6
315.26846	7019.6
316.26465	3902.0
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325.25342	2399.9
325.27344	58371.8
326.27655	13193.6
329.28387	2351.5
341.21146	1891.4
341.24783	4921.5
342.24332	2082.8
343.15204	1958.6
343.22678	2224.7
343.26358	13662.6
343.28458	6620.2
344.25809	9359.2
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347.29538	2183.0
355.06998	3971.7
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356.29553	1903.9
357.06744	6990.9
357.27905	6598.7
357.3168	2805.7
358.34671	1581.4
372.36298	2686.7
373.16345	3319.9
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374.16583	2715.4
374.19937	3745.5
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374.38147	2990.3
375.10437	2121.7
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375.21512	4410.5
375.25174	3731.2
375.2894	48205.6
375.32611	44695.7
375.36438	3884.4
376.16998	4639.4
376.28601	20514.8
376.32089	26747.4
376.35638	3647.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GU7
PEPMASS=374.327539
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -60.983; sirius atomic difference: -4C, 3H, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GU7
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GU7
SCANS=570
ADDUCT=[M+H]+
EXACTMASS=373.32023911189503
FORMULA=N/A
SPLASH=splash10-00gj-4936000000-3013286dc43b549bc3ce
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive HF-X
IONIZATION=ESI
CHROMATOGRAPHY=LC
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55.05497	27221.0
56.29575	4073.9
56.3651	3711.2
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71.0862	16851.8
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73.04739	14505.6
79.05491	18922.8
81.07053	133407.5
82.07386	6051.6
83.0496	13554.3
83.08613	75863.6
83.86226	3156.5
84.08945	5100.3
85.06529	21534.3
85.10175	9782.7
91.05463	18073.3
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326.27661	19989.3
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345.3157	3638.3
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357.24289	7850.7
357.27954	19004.4
358.34637	24655.7
373.12222	4295.9
373.14246	6071.8
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373.23575	32243.9
373.27362	87349.4
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373.34537	3819.1
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374.23865	5831.9
374.27362	26475.7
374.30505	45625.8
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375.15891	15822.6
375.23108	10283.0
375.25244	44341.4
375.28943	124932.2
375.32587	39680.0
375.3815	43862.6
376.16882	6331.3
376.2576	7641.6
376.28952	18465.7
376.31976	55117.9
376.35672	10467.8
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GU8
PEPMASS=375.17
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -60.1405; sirius atomic difference: -11C, -16H, 4N, 1S); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GU8
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GU8
SCANS=571
ADDUCT=[M+H]+
EXACTMASS=374.1627
FORMULA=N/A
SPLASH=splash10-0aor-0259000000-fc46674920b83f48f8af
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap Velos
IONIZATION=ESI
CHROMATOGRAPHY=LC
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186.08574	3.4
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316.1749	5.2
317.25708	87.9
318.24643	3.9
319.28574	23.0
324.7215	8.0
327.11542	13.7
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331.1897	173.4
332.28632	10.2
333.19519	29.7
334.10925	7.8
336.02191	2.8
337.02795	3.1
338.21817	6.8
339.25696	88.8
340.10712	9.9
341.30267	41.3
343.38596	4.5
346.43555	4.1
347.29898	21.8
352.71875	21.4
353.97046	7.4
355.39502	6.4
357.11722	479.0
358.25082	14.2
374.36838	14.3
505.54901	11.4
617.45673	6.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GU9
PEPMASS=375.189294
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=40.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -60.1212; sirius atomic difference: -11C, -16H, 4N, 2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GU9
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GU9
SCANS=572
ADDUCT=[M+H]+
EXACTMASS=374.181994433594
FORMULA=N/A
SPLASH=splash10-0007-0439000000-d5bc0bfdb4a89b6366ee
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
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100.19173	9.6
100.21396	5.0
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100.29453	8.0
100.41538	16.0
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100.99804	7.1
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101.1479	5.0
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101.3199	14.5
101.59316	8.2
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102.17739	7.6
102.36473	19.1
102.46696	8.2
102.49845	22.2
102.69048	5.0
102.77199	8.1
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102.89433	6.0
103.05004	36.5
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103.11672	7.0
103.1456	16.9
103.44996	6.1
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103.53088	7.1
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103.68913	13.1
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104.05679	10.1
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104.16252	9.0
104.1979	8.1
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104.36251	7.3
104.54459	14.1
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104.86163	5.0
105.01478	9.2
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105.06904	41.8
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105.12648	6.0
105.17513	8.1
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105.58051	7.0
105.62083	5.0
105.67497	8.0
105.7813	7.1
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106.12101	18.3
106.16523	11.3
106.22489	18.1
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106.30906	6.3
106.39963	7.6
106.47089	9.3
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107.32099	7.0
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107.42407	9.2
107.75795	13.0
107.88322	8.1
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107.98766	38.6
108.0145	29.3
108.05076	64.1
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108.42684	5.1
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108.84002	12.0
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109.12249	13.4
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109.22978	17.1
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109.59341	10.0
109.70476	7.0
109.81309	7.0
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110.03497	90.5
110.07227	9.3
110.11469	7.2
110.37969	10.0
110.51238	17.3
110.59103	12.0
110.78448	10.1
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110.9417	7.0
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111.00827	24.0
111.03934	22.4
111.08698	28.0
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111.24261	19.7
111.30505	17.2
111.37788	24.2
111.4081	6.0
111.48703	16.2
111.52335	7.0
111.66835	12.2
111.84511	5.0
112.04568	14.1
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112.1582	10.9
112.37874	10.9
112.44109	9.0
112.53265	10.2
112.8614	12.5
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113.0998	27.1
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113.28349	7.1
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113.69295	8.3
114.09345	57.3
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114.26354	7.2
114.28843	13.0
114.32535	7.0
114.40522	8.2
114.46021	10.4
114.51385	8.1
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115.09446	5.0
115.4156	11.6
115.5211	10.6
115.56354	6.1
115.59081	62.9
115.66735	10.6
115.70851	6.8
115.73014	8.1
115.87851	8.0
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116.07383	44.6
116.11922	24.1
116.31181	12.0
116.57055	14.3
116.60314	5.1
116.63433	14.1
116.83282	9.1
116.97547	15.1
117.03161	21.0
117.08617	20.5
117.24905	9.3
117.40377	5.2
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117.6911	6.1
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118.05137	44.5
118.11045	18.1
118.15683	14.9
118.33385	25.3
118.4434	6.4
118.49039	8.0
118.74065	9.1
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119.04739	242.0
119.148	16.1
119.23258	6.8
119.24981	7.6
119.29941	7.6
119.41143	10.1
119.63232	10.4
119.7821	8.0
119.89215	17.2
119.93111	9.1
119.99456	6.1
120.05186	67.2
120.07203	77.7
120.13443	12.2
120.22348	6.0
120.31709	5.1
120.40013	15.4
120.53779	7.1
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120.84886	8.2
120.97337	11.3
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121.19412	20.0
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121.50471	7.1
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121.70862	12.7
121.79301	9.9
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121.91032	5.0
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124.13499	9.1
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124.2115	13.7
124.23685	10.3
124.34129	12.3
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125.45473	6.3
125.49472	6.1
125.6037	18.7
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332.93875	9.0
333.2402	9.6
333.49017	12.2
333.58954	14.1
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334.22757	12.0
334.51599	7.2
334.59344	9.2
334.6814	8.0
334.7717	18.7
334.96521	9.0
335.13309	9.1
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335.56476	5.0
335.62796	12.0
335.70157	6.0
336.24091	32.9
336.32013	7.1
336.35434	8.1
336.40372	10.7
336.79675	9.1
337.02911	12.1
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337.25024	41.1
337.29077	29.6
337.35611	9.0
337.49329	13.1
337.58069	8.1
337.63049	10.0
337.76596	10.1
337.96872	27.5
338.24301	22.3
338.27731	7.6
338.4332	9.0
338.58969	12.1
338.70578	6.3
338.80319	11.2
339.22635	42.0
339.26749	15.1
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339.88779	10.1
339.93756	11.6
340.03156	6.1
340.23285	39.0
340.25998	29.1
340.36996	20.1
340.7218	11.6
340.88947	6.0
341.24194	85.6
341.29697	26.7
341.37656	6.1
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341.49393	12.1
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341.71899	24.3
341.83401	20.1
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342.0784	17.6
342.25928	49.7
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342.54614	9.0
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343.02771	8.6
343.10532	43.2
343.15335	23.7
343.26193	4549.5
343.41995	150.8
343.49799	80.1
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343.69269	27.3
343.74005	18.2
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343.84402	34.3
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344.02557	18.0
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344.10229	11.2
344.26709	1268.9
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344.45212	34.0
344.52921	34.3
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344.6467	31.8
344.77393	24.5
344.87051	24.3
344.92111	17.2
344.99673	26.7
345.08008	27.4
345.11325	17.1
345.2785	5804.5
345.44916	175.1
345.56793	60.5
345.6377	82.5
345.68372	32.4
345.75232	43.8
345.81934	58.9
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346.06512	49.0
346.09772	50.3
346.13486	21.7
346.21371	24.1
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346.39297	83.2
346.44275	53.6
346.50818	31.0
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347.09317	24.3
347.14316	21.5
347.2926	1630.1
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1518.03149	6.1
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1518.92883	7.1
1519.04382	10.2
1519.13342	6.0
1519.60364	9.0
1520.15869	6.2
1520.61145	5.0
1521.67578	5.6
1522.06799	9.0
1523.04932	12.2
1523.1377	8.6
1523.70532	6.0
1524.2738	8.7
1524.75623	8.1
1525.12549	9.0
1525.31946	6.1
1525.65161	11.3
1526.71082	7.0
1527.09814	7.3
1527.36658	12.8
1528.66418	13.0
1528.82129	5.1
1530.03467	12.1
1531.04602	7.0
1531.26855	8.3
1531.51807	6.0
1531.85522	7.1
1532.7323	8.0
1532.7998	11.0
1532.90857	5.2
1533.65503	14.0
1533.74463	10.2
1533.90198	5.1
1534.19446	6.0
1534.30334	5.2
1534.91467	6.0
1536.01758	10.0
1536.12891	10.1
1536.68677	8.6
1536.7832	6.0
1538.24744	12.2
1538.65295	8.0
1538.96814	8.0
1539.28394	8.0
1539.64453	10.0
1539.98267	14.1
1540.23071	5.0
1541.04248	11.0
1541.7677	5.3
1541.87207	6.2
1542.47473	5.6
1542.98877	6.2
1543.43384	7.0
1544.52856	8.8
1544.65161	10.0
1545.81177	10.8
1546.87	10.2
1548.19946	8.0
1548.84033	5.0
1549.24438	13.2
1549.53992	12.1
1550.75244	12.2
1551.4032	9.8
1551.58057	9.8
1552.20288	7.0
1552.28589	10.6
1553.71472	8.2
1554.1499	11.0
1554.27881	9.6
1555.17065	7.2
1555.34753	17.2
1555.80347	7.2
1556.27942	5.0
1556.76807	5.0
1557.90771	15.5
1558.18359	7.0
1558.54456	44.2
1558.9093	5.0
1559.49915	16.0
1559.58984	14.0
1560.88013	9.2
1561.02625	9.2
1561.31458	11.1
1561.56299	10.1
1561.7063	14.4
1563.10828	11.0
1565.72119	8.0
1566.72302	6.0
1567.22046	7.2
1567.35791	14.3
1569.15552	12.0
1569.27063	7.3
1569.83826	11.0
1571.15308	7.6
1571.88745	13.0
1573.34534	7.0
1574.12659	8.7
1575.28284	9.0
1575.61255	7.2
1575.83325	12.7
1576.65112	7.0
1576.76025	12.6
1577.24426	8.0
1578.04285	8.0
1579.18042	5.3
1579.50366	8.0
1580.27356	8.4
1580.55408	6.0
1580.90808	11.1
1581.1936	12.0
1581.83264	9.1
1582.01611	7.0
1582.18408	5.0
1583.41016	7.0
1583.73413	10.1
1584.78125	9.0
1585.68555	7.5
1586.36475	11.6
1586.90955	8.0
1587.52747	16.2
1587.75647	13.0
1587.8938	11.0
1588.07678	17.4
1588.26001	12.1
1588.64905	5.0
1589.22754	7.4
1589.39258	7.0
1590.32117	10.0
1590.73779	9.0
1591.53552	8.0
1592.17737	6.0
1592.68164	8.1
1593.56128	14.2
1596.23718	9.0
1597.03601	17.9
1597.40796	7.1
1598.36731	6.1
1598.48718	12.0
1599.06079	9.2
1599.9115	13.0
1600.94568	15.1
1601.68152	13.2
1601.86523	9.1
1602.74194	9.6
1602.94604	8.1
1603.45886	8.4
1604.23425	8.0
1606.55908	11.0
1607.23584	5.6
1607.77112	7.4
1608.39832	18.2
1609.66895	15.1
1610.0376	10.2
1610.2489	10.6
1610.52185	19.1
1611.14441	7.0
1611.26001	8.2
1611.5813	10.3
1612.27441	7.0
1613.56653	10.2
1614.00488	7.0
1614.1665	14.1
1615.00403	8.4
1615.41296	11.0
1615.94421	7.0
1616.35974	11.2
1616.77551	7.0
1617.69141	12.9
1617.79211	8.1
1618.41418	9.1
1619.03967	11.2
1619.22632	10.1
1620.72974	11.1
1621.39832	8.2
1621.69934	8.0
1621.87952	6.3
1622.67041	6.2
1622.94153	29.8
1623.08582	11.3
1623.22656	5.0
1623.50464	11.0
1623.5968	8.0
1623.96118	7.2
1625.12488	13.2
1625.44922	12.0
1625.7041	10.2
1625.79663	8.1
1626.92932	8.2
1627.11719	9.0
1627.25623	6.0
1627.99756	8.1
1628.34509	11.2
1628.5542	9.0
1629.06421	9.2
1629.59753	7.1
1629.75989	5.0
1630.03821	8.0
1630.57166	12.0
1631.22095	8.0
1631.36047	13.1
1631.52295	7.2
1631.82336	13.1
1634.03931	13.5
1634.31299	6.0
1634.51758	11.0
1634.84277	7.0
1635.28394	5.1
1635.56287	7.1
1636.07397	9.2
1636.25952	8.0
1636.37537	12.2
1636.46899	15.1
1636.60852	27.1
1636.72461	9.2
1637.12	15.0
1637.36816	7.6
1637.67773	8.1
1637.91016	11.0
1638.37524	5.0
1638.95654	7.0
1640.16614	8.1
1640.58484	7.0
1640.84094	9.2
1642.11243	5.1
1642.19116	5.2
1643.91248	7.2
1644.0448	16.4
1644.30994	12.0
1644.82239	6.0
1645.39331	5.4
1646.10413	12.0
1647.33057	16.4
1647.87585	11.0
1648.15576	9.0
1648.69214	5.0
1650.20898	13.2
1650.55872	8.0
1650.6582	7.2
1651.74927	7.0
1652.86938	6.1
1653.17053	12.0
1653.38208	6.2
1653.78113	9.1
1654.90259	6.0
1655.27661	8.0
1655.93103	5.0
1656.07141	15.4
1656.41028	5.6
1656.77087	7.1
1657.17053	5.0
1658.22278	6.1
1659.04163	5.1
1660.30518	5.0
1661.80457	6.0
1662.24866	9.0
1663.27039	9.2
1663.91138	6.2
1664.21521	9.0
1665.38635	8.2
1665.55652	5.3
1666.0686	14.0
1666.72522	7.0
1667.95093	7.4
1668.10217	9.8
1668.17957	11.0
1668.34241	14.5
1668.55798	9.6
1669.13513	8.6
1670.6272	8.6
1671.12756	5.3
1671.25464	6.0
1671.74792	10.0
1672.57043	8.1
1672.92249	9.1
1673.15747	8.0
1673.745	8.0
1674.56689	9.3
1674.80249	5.0
1675.71973	17.2
1675.97839	5.0
1676.07251	5.0
1678.89587	6.0
1679.93506	9.2
1680.04944	9.0
1682.776	7.4
1683.67822	12.3
1683.81824	6.1
1684.82886	20.8
1685.23364	8.0
1685.5874	5.0
1686.4447	5.1
1687.33545	8.3
1687.47473	7.0
1688.11194	13.1
1688.25427	9.2
1688.44238	11.0
1688.61938	9.5
1690.47302	9.2
1690.87451	8.0
1691.20532	9.1
1691.48877	8.1
1692.26868	10.1
1692.67029	9.1
1692.91113	11.7
1693.04846	9.2
1693.19043	10.2
1693.604	8.9
1693.97046	24.0
1694.37244	5.0
1694.72717	12.1
1694.89282	5.1
1695.79382	8.3
1695.96301	7.6
1696.49609	6.2
1696.7644	9.2
1696.99805	5.0
1698.11938	13.8
1698.24939	14.8
1698.65137	5.3
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GUA
PEPMASS=375.187775
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -60.1227; sirius atomic difference: -9C, -20H, 6N, -1O; buddy atomic difference: -11C, -16H, 4N, 2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GUA
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GUA
SCANS=573
ADDUCT=[M+H]+
EXACTMASS=374.180474658203
FORMULA=N/A
SPLASH=splash10-00gi-0009000000-d5f2911dfd50eee09c3b
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
50.25426	983.8
63.02332	4783.3
67.01786	1203.8
81.03365	1764.1
91.01897	15707.0
92.02182	7605.7
94.99495	1339.8
105.03487	3143.8
106.04271	5911.5
107.04516	1532.7
108.02142	1803.5
112.98583	1943.3
114.13822	1346.5
118.55338	1449.6
119.04951	14681.5
120.0539	5769.0
121.02959	14735.9
122.03195	1952.0
122.03835	2561.9
123.04065	5250.2
130.04201	1905.7
137.02344	1691.3
140.00291	3016.5
149.69939	1301.1
150.03177	3248.6
151.03558	2346.3
153.01083	2749.6
163.04005	7118.1
164.04385	6495.2
174.03169	9938.1
177.05638	1622.8
178.05954	1687.3
187.04218	2295.3
187.89432	1339.5
190.13237	1799.1
204.1465	1620.9
205.08487	1506.6
206.09146	1793.6
219.10333	1740.6
220.10655	2092.6
226.99165	1796.0
250.99464	1792.4
266.98477	1788.4
274.99371	1843.7
295.20532	1922.0
303.27155	1908.8
304.2709	5843.7
305.27524	1376.3
314.98724	2655.8
328.27313	13296.7
329.28635	27162.9
330.29074	241496.0
331.18665	5463.4
331.28949	115087.1
339.19534	56078.7
346.28568	26143.3
347.29105	15291.3
354.98422	1571.8
372.26321	26469.9
373.26694	15869.1
374.28015	584587.2
375.02313	2221.9
375.17615	93807.5
375.27832	339893.7
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GUB
PEPMASS=375.189294
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -60.1212; sirius atomic difference: -10C, -14H, 3N, 1S); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GUB
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GUB
SCANS=574
ADDUCT=[M+H]+
EXACTMASS=374.181994433594
FORMULA=N/A
SPLASH=splash10-0006-0229000000-ed0d08b22d46b9123bf0
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
100.19058	9.2
100.27328	10.0
100.37751	11.9
100.99611	13.4
101.0249	66.9
101.0631	89.4
101.0888	18.2
101.1276	11.6
101.1866	12.7
101.20499	15.4
101.25141	11.0
101.5536	15.3
101.65645	12.1
102.09921	13.2
102.19582	9.2
102.2181	10.4
102.29167	13.9
102.3585	22.0
102.43319	12.0
102.47478	11.2
102.75993	16.0
103.12129	15.0
103.3139	15.0
103.53078	13.5
103.63545	12.5
103.72303	13.0
103.79318	13.0
103.87146	9.0
103.98062	16.0
104.03315	12.1
104.05679	16.1
104.09488	12.2
104.16816	11.0
104.2022	18.1
104.32584	13.0
104.53281	9.2
104.54972	11.1
104.70239	13.1
104.80235	14.0
104.90429	9.7
105.03302	91.5
105.1323	33.0
105.21148	10.1
105.24385	10.2
105.27925	13.1
105.47334	15.2
105.6214	13.0
105.67995	15.1
105.87948	9.2
105.99387	9.1
106.04284	80.6
106.07147	12.0
106.11789	12.1
106.33086	9.1
106.38438	14.4
106.40973	15.3
106.56186	14.7
106.58725	12.3
106.94697	9.0
106.98206	79.1
107.01846	19.1
107.04942	47.1
107.07862	22.2
107.10255	33.0
107.14417	13.0
107.29488	12.0
107.32633	14.9
107.43436	13.9
107.51328	14.0
107.5489	9.0
108.1813	12.0
108.21366	8.3
108.39554	10.3
108.43301	8.3
108.50422	16.0
108.70779	16.1
108.80962	10.0
108.85244	14.6
108.89353	8.1
108.95953	13.4
108.99528	8.0
109.03145	37.0
109.06313	80.5
109.11462	9.2
109.16646	13.4
109.45776	14.0
109.66881	8.3
109.76149	22.5
109.84877	16.1
109.92655	11.1
110.0288	73.2
110.06898	32.0
110.11158	15.0
110.22842	12.0
110.31229	11.0
110.36115	9.0
110.45773	15.0
110.55223	12.0
110.63346	8.4
110.71538	9.0
111.04414	76.0
111.08139	49.8
111.12499	18.2
111.15234	13.1
111.1906	11.8
111.25613	11.0
111.35291	9.2
111.37735	15.1
111.44582	8.2
111.60782	10.3
111.91777	18.4
112.07554	15.1
112.16689	19.1
112.34341	22.3
112.47655	9.2
112.52005	8.0
112.58048	15.4
112.61757	15.0
112.64317	11.2
112.72733	9.0
112.86766	15.0
112.93392	14.6
113.0263	53.0
113.09537	133.6
113.117	42.4
113.16692	13.1
113.22301	11.1
113.25249	10.0
113.49717	8.0
113.54115	11.1
113.57874	10.7
113.68085	18.2
113.71677	9.3
113.73608	11.3
113.82561	10.2
113.90768	8.1
113.96892	10.1
114.01495	61.0
114.14082	14.4
114.22665	13.1
114.27586	16.2
114.31895	12.3
114.35869	8.6
114.42284	10.1
114.58858	12.7
114.73646	10.1
114.78913	11.2
114.87224	8.1
114.96461	10.0
115.03216	45.1
115.07227	36.1
115.10072	15.2
115.16798	12.0
115.34067	13.0
115.37706	12.4
115.51328	12.2
115.79214	12.1
115.96465	16.0
116.04928	44.9
116.08816	27.3
116.11735	9.1
116.16889	9.0
116.23701	10.0
116.31135	10.0
116.34256	11.1
116.39191	8.0
116.62134	8.1
116.63995	10.0
116.7889	10.1
116.92108	56.3
116.98191	11.4
117.0413	65.6
117.0704	37.5
117.14594	10.2
117.18029	13.2
117.26859	16.6
117.48528	10.0
117.51565	17.1
117.66592	9.0
117.83945	10.4
118.03888	59.5
118.08264	28.2
118.13688	13.1
118.28366	16.3
118.40865	15.1
118.85398	10.0
118.89883	10.4
118.93352	9.4
119.00327	15.0
119.05101	173.5
119.0797	59.4
119.14743	9.0
119.2112	26.1
119.23525	17.0
119.27315	25.6
119.31939	22.3
119.42588	15.2
119.44863	10.0
119.5868	18.2
119.61822	19.2
119.7501	11.3
119.80768	9.1
119.98668	146.3
120.02489	19.7
120.07111	17.2
120.0906	14.4
120.11518	16.0
120.15288	10.0
120.19064	9.0
120.25996	9.1
120.40924	9.4
120.50893	14.4
120.59406	12.2
120.77708	11.0
121.02344	14.1
121.06508	232.3
121.09343	84.1
121.34547	15.6
121.42104	9.2
121.50361	12.5
121.68163	16.3
121.98597	14.1
122.03384	58.8
122.05621	128.1
122.08543	40.4
122.25706	11.4
122.5836	12.0
122.84406	12.0
122.96552	11.6
123.00356	145.1
123.03837	89.1
123.08342	103.8
123.17538	19.0
123.19379	29.9
123.21989	14.0
123.27742	18.0
123.67958	9.2
124.00892	143.5
124.03509	79.2
124.08312	68.2
124.12044	108.3
124.22354	13.3
124.26722	9.4
124.29368	27.0
124.33733	18.1
124.43462	13.0
124.53142	12.4
124.58205	11.0
124.63366	16.2
124.74383	12.3
124.80658	22.1
124.86435	11.1
124.94139	10.0
124.98615	67.0
125.02405	77.8
125.0584	59.1
125.09422	108.8
125.12569	36.9
125.20341	11.3
125.6423	9.0
125.68107	25.0
125.82267	12.0
125.85458	38.0
125.93546	9.9
125.96449	9.1
125.98116	9.2
126.02229	15.1
126.05798	10.1
126.09391	21.1
126.13862	13.1
126.21613	13.1
126.53831	12.4
126.6174	17.0
126.69376	10.2
126.76446	17.4
126.83762	11.2
126.90446	17.9
127.00468	9.0
127.03584	11.7
127.0767	13.1
127.11414	39.3
127.38695	9.0
127.54301	21.8
127.61377	9.1
127.65292	12.1
127.7396	15.2
127.76957	9.1
128.04111	13.6
128.17021	16.4
128.23125	19.1
128.40697	9.2
128.50032	11.9
128.53683	10.2
128.60883	20.1
128.81958	11.2
129.09094	172.3
129.12436	44.0
129.18932	22.0
129.31995	9.0
129.39201	9.3
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137.65544	11.0
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213.61937	24.2
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214.07065	36.2
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214.87054	11.0
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219.96053	19.4
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307.48032	14.0
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309.04672	9.7
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309.3389	20.0
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329.8945	21.2
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332.27817	24.2
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332.86478	18.0
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333.81924	22.1
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334.01019	11.6
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334.61029	10.1
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335.06967	27.0
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335.33774	44.3
335.58487	11.0
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335.9111	10.0
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336.11832	33.5
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336.77509	8.0
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337.77737	17.0
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340.79309	10.0
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343.26181	1738.7
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344.0246	23.2
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345.63245	45.7
345.70197	47.1
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345.892	35.5
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346.13776	15.0
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346.84363	36.8
346.91516	29.3
346.95218	21.1
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347.14105	189.9
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347.69409	27.9
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395.51587	35.0
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395.71091	24.6
395.77054	25.8
395.90359	83.0
396.03766	30.1
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396.3111	71.4
396.35516	58.3
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396.56653	29.0
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396.6633	50.8
396.77463	60.7
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397.25717	71.0
397.29904	25.5
397.36569	43.3
397.44049	32.7
397.51959	32.7
397.62128	28.1
397.72278	41.2
397.80743	32.6
397.86685	24.7
397.97488	12.2
398.1127	30.0
398.16974	34.5
398.22327	74.8
398.38113	23.8
398.43362	30.0
398.52698	29.6
398.56244	19.2
398.68448	15.4
398.80045	20.0
398.89014	54.6
399.01108	33.4
399.06433	10.1
399.15622	23.9
399.19183	20.1
399.30582	13.3
399.36011	26.2
399.47256	17.2
399.58438	14.7
399.67273	22.0
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399.98294	39.0
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1187.64685	16.2
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1191.29504	10.0
1191.44482	40.1
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1192.97351	10.4
1193.92639	9.2
1194.44324	16.1
1195.47949	11.8
1195.57788	9.2
1197.97986	22.4
1198.1189	9.2
1198.74927	9.6
1200.26367	11.6
1200.94482	18.2
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1301.88196	9.1
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1595.49976	23.0
1596.20361	10.6
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1597.19824	10.0
1598.56458	8.8
1598.73682	19.3
1599.74731	8.1
1599.92395	10.8
1600.71277	16.1
1600.80579	26.6
1601.25427	10.1
1602.09229	10.1
1602.64331	9.3
1603.1731	20.3
1603.33398	14.1
1603.76477	10.1
1604.05176	11.2
1605.89929	9.0
1607.68323	8.4
1607.86865	8.0
1608.17456	8.7
1608.5022	15.2
1608.92175	8.2
1610.84155	15.1
1611.64526	14.0
1611.94177	8.3
1612.08679	9.0
1612.43396	16.2
1612.82495	8.4
1613.33264	8.1
1613.75647	27.1
1614.07104	10.2
1614.97498	10.6
1615.75623	9.0
1616.6178	9.7
1616.72327	13.3
1617.74231	14.1
1618.13098	11.2
1619.7301	10.1
1620.07727	9.0
1620.93286	13.0
1621.81934	10.8
1622.2052	10.1
1622.76282	8.3
1622.94568	8.0
1623.17993	13.7
1623.33911	11.1
1624.03357	8.1
1624.24194	42.1
1624.39246	12.1
1624.75134	26.0
1625.4436	8.2
1625.67773	8.0
1627.92517	8.0
1628.0166	10.2
1628.15698	10.0
1628.24963	8.0
1628.57422	11.1
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1629.33936	10.0
1630.22046	10.2
1630.5918	10.0
1630.78333	19.4
1631.57397	12.0
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1632.84241	13.2
1633.3136	8.3
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1634.32837	13.3
1634.40479	8.7
1635.04871	9.0
1636.15222	10.1
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1637.25159	11.2
1638.5509	9.4
1639.18372	8.3
1639.3894	14.8
1639.68604	11.1
1639.79077	10.0
1640.13977	11.1
1640.65198	16.1
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1641.45911	10.8
1641.72913	9.8
1642.14111	15.0
1643.16553	10.0
1643.25586	13.6
1643.63977	9.0
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1644.30676	12.0
1644.49316	11.0
1646.52051	16.1
1646.71704	10.3
1647.82617	10.0
1648.38586	12.0
1649.43628	9.2
1649.94873	16.0
1650.08789	58.1
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1650.60706	17.6
1650.69568	16.0
1652.70361	17.4
1653.89478	13.1
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1656.78979	9.3
1657.56177	17.4
1657.82373	22.0
1657.96228	13.1
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1659.7627	13.2
1659.99023	10.6
1660.32556	18.0
1660.58313	11.1
1660.74695	9.0
1661.49341	11.0
1661.58984	10.1
1661.90625	10.8
1663.95581	8.0
1664.32886	8.2
1664.54175	11.1
1664.72693	8.4
1665.21753	15.5
1665.28015	10.5
1665.99512	8.2
1666.33508	9.0
1667.16772	9.0
1667.51953	20.1
1667.85229	16.8
1668.01221	10.0
1668.71619	13.0
1669.32629	9.0
1669.50964	11.7
1669.9989	11.4
1670.28882	18.2
1672.52246	9.0
1674.75305	20.7
1675.11279	10.9
1676.04565	12.3
1676.86902	18.0
1679.245	9.1
1679.57556	10.1
1680.23462	9.0
1680.35242	9.0
1681.39246	10.6
1681.88403	12.4
1683.16541	18.5
1685.51343	12.0
1685.70215	15.0
1685.98511	10.1
1686.40979	12.0
1686.92725	14.2
1687.91565	12.2
1688.51001	16.1
1689.19458	21.0
1689.2655	13.2
1689.56519	11.1
1690.61145	14.2
1691.07727	16.8
1692.80579	9.3
1692.9978	10.1
1693.06824	15.4
1695.14966	9.0
1695.81128	9.3
1696.35608	20.0
1697.32642	14.3
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GUC
PEPMASS=375.213379
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -60.0971); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GUC
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GUC
SCANS=575
ADDUCT=[M+H]+
EXACTMASS=374.20607890625
FORMULA=N/A
SPLASH=splash10-0a4i-0239000000-51d0a852da29872dc633
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap Velos
IONIZATION=ESI
CHROMATOGRAPHY=LC
83.09125	10.7
88.20296	72.7
93.02316	12.2
95.16135	33.7
97.20738	7.0
99.11938	35.8
99.90681	6.8
101.12938	34.7
104.93976	8.4
109.06435	47.8
111.14876	42.8
112.96846	141.6
114.14847	40.7
115.20361	51.2
118.17818	7.3
119.26335	21.8
121.12212	62.4
122.07985	23.9
123.12871	146.7
125.14418	61.9
126.11542	35.4
127.12935	47.5
129.09128	14.6
133.16812	62.5
135.17506	19.1
136.22156	12.9
137.0699	18.3
139.1983	12.4
140.18945	16.4
141.08026	40.4
142.04738	22.8
143.00136	8.8
145.03096	15.4
146.07397	20.5
147.09033	44.2
149.22957	29.6
151.21292	66.1
152.38959	8.9
153.07809	69.2
153.97984	67.6
155.17471	40.0
156.18878	17.1
157.09625	31.2
158.04715	8.9
159.302	39.0
160.11421	21.6
161.18758	31.0
163.1066	33.6
164.05942	27.3
165.13736	42.2
166.31802	22.2
167.11987	52.4
169.14346	127.6
170.10718	32.2
171.21719	11.6
172.11438	54.4
173.13904	53.9
174.10669	22.7
175.11803	18.0
176.09064	14.3
177.35233	25.2
177.96577	10.1
179.08754	61.6
180.30487	25.1
181.18857	43.3
182.54907	15.9
183.25394	39.2
185.03409	14.8
187.20694	53.9
189.20389	21.0
191.25507	73.0
193.96597	37.4
195.16122	16.1
195.98148	23.9
197.32767	23.0
199.05725	50.5
200.1188	11.1
201.35464	29.9
202.17026	17.2
203.23721	36.2
204.04602	25.7
205.04877	70.9
207.17511	53.9
208.27502	25.2
209.15079	74.3
210.21878	60.3
211.21121	72.4
212.12305	43.2
213.07703	110.9
214.08426	40.5
215.02072	31.9
217.11389	72.4
219.17484	68.0
220.21405	54.3
221.17596	46.7
222.17557	10.8
223.16843	30.8
225.25824	30.7
227.26974	90.9
228.12119	43.6
229.25644	41.9
230.12213	36.7
231.12842	65.1
233.20819	56.9
234.01242	19.6
235.17175	44.5
237.23492	60.3
239.28421	8.8
240.11557	47.3
241.25772	33.3
242.1792	37.3
243.13214	60.6
244.14859	17.5
245.15561	90.0
246.15369	25.4
247.13309	112.2
248.06015	58.7
249.08337	36.0
251.13614	61.9
253.32788	57.6
254.02994	47.0
255.1076	266.7
256.23868	75.5
257.3559	32.7
258.09323	12.7
259.23907	5.8
260.14001	17.7
261.28583	19.3
262.17181	7.3
263.11008	23.4
264.42114	39.1
265.12384	97.4
266.20001	22.7
267.18005	17.3
268.06219	24.4
269.05182	12.2
270.22177	157.8
271.21521	21.8
273.01871	52.8
274.06555	55.9
275.05875	45.7
276.42438	23.2
277.2717	57.4
278.26364	21.5
279.31671	22.9
280.33026	15.8
281.20163	22.3
282.24918	12.2
283.30853	56.6
285.0932	113.5
286.17624	11.4
287.13156	171.3
288.25021	52.3
289.17453	12.1
291.37634	37.7
293.36774	11.8
295.1839	19.4
295.98505	12.9
297.36072	142.1
298.21851	72.9
299.22836	98.3
300.1456	129.1
301.13538	21.6
303.07706	637.0
303.6777	8.9
307.11139	170.8
308.08154	72.7
311.09335	94.0
312.24683	179.8
313.25443	109.8
314.9957	574.3
316.1008	46.3
317.26602	271.8
321.21445	43.0
322.2572	79.3
324.55212	41.8
325.3179	44.2
326.03448	7.1
327.12225	22.4
328.20914	25.4
329.27887	357.8
330.21011	92.0
331.15604	118.7
332.33994	29.5
333.20404	236.2
334.04163	40.8
336.53265	50.6
337.81393	8.5
339.31039	376.5
340.27536	496.3
341.26495	21.8
343.15024	381.7
343.77008	10.1
344.74744	25.3
347.2937	240.8
347.93814	36.2
356.27948	241.0
357.21475	2862.0
358.16541	1255.1
358.84601	65.2
362.82202	6.2
364.85797	32.1
367.08957	108.5
374.15524	506.6
375.12799	204.3
376.2244	45.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GUD
PEPMASS=375.213379
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -60.0971); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GUD
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GUD
SCANS=576
ADDUCT=[M+H]+
EXACTMASS=374.20607890625
FORMULA=N/A
SPLASH=splash10-056r-0129000000-4670461cca84d9c324e8
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap Velos
IONIZATION=ESI
CHROMATOGRAPHY=LC
79.1397	5.2
81.20253	3.7
91.17366	9.5
97.0663	22.8
99.01266	50.2
102.95892	4.6
105.99632	4.0
108.10188	4.3
109.33502	4.0
111.13233	24.7
113.14861	32.6
114.25053	12.2
115.73872	3.6
117.15546	3.2
122.08336	18.8
123.14602	21.4
127.06725	6.1
137.0694	20.9
137.99927	3.8
139.21875	9.1
142.9563	4.8
151.13872	3.3
153.0571	23.0
155.04953	37.2
157.05237	11.2
159.05936	8.9
163.08676	16.7
165.25311	9.4
167.19962	4.4
168.0728	6.4
169.12634	28.0
170.04646	12.3
171.15675	3.5
175.1492	5.1
177.13412	33.3
178.20412	14.4
182.54402	2.5
186.01556	14.4
187.26648	10.7
191.46851	3.0
193.06116	13.6
194.17343	21.0
195.21722	17.5
196.19635	9.7
196.96048	21.8
199.07254	22.0
200.19983	8.0
203.18167	17.4
205.09933	19.5
207.35748	5.3
209.18073	5.9
211.2356	8.1
212.19968	4.6
213.16556	2.5
214.14905	4.1
214.96188	9.7
219.10168	6.5
220.42941	6.0
221.20197	4.5
224.9368	10.7
227.02499	28.2
228.95047	6.7
229.91254	3.3
231.03931	27.0
233.2645	33.3
235.20746	5.7
237.19397	17.0
239.15057	24.9
240.01938	4.3
241.09363	4.0
243.86865	4.9
245.07098	15.1
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249.3223	39.2
253.12146	9.9
255.24365	32.2
256.07507	6.5
259.2373	19.6
263.08411	42.5
265.23013	4.7
267.24411	16.0
269.24765	7.2
270.11841	13.7
271.19058	50.4
273.16541	10.7
275.19437	15.1
276.15921	15.6
277.05756	36.1
278.30838	9.9
279.2507	26.5
279.9147	8.5
281.33255	19.3
283.17862	36.9
284.12476	13.4
286.66931	16.6
287.27591	46.7
288.03091	8.0
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290.10571	23.2
291.198	18.9
293.12549	34.6
297.2121	24.4
298.29861	30.3
301.09653	51.8
303.34265	5.1
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305.14557	4.3
311.30643	6.9
312.12808	27.4
313.15359	21.5
314.16577	22.8
315.06183	147.2
316.10706	23.2
317.25751	118.5
318.11819	19.9
319.14615	86.2
320.37445	11.1
322.12244	15.8
324.29764	3.8
329.28464	47.8
330.90781	68.4
331.54047	35.4
332.39603	14.4
333.09003	74.9
333.9584	15.2
334.81125	7.2
339.31027	36.1
340.1864	58.3
342.41193	4.8
344.36398	13.3
345.09552	16.4
346.04401	2.8
347.28998	52.7
354.61032	15.7
355.24152	4.1
357.13608	492.4
358.20462	246.7
359.13287	13.3
372.78665	6.6
374.25125	373.2
375.19672	671.0
376.3631	85.9
379.34244	10.6
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GUE
PEPMASS=375.285106
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -60.0254; sirius atomic difference: -7C, -4H, 2N; buddy atomic difference: -7C, -4H, 2N); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GUE
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GUE
SCANS=577
ADDUCT=[M+H]+
EXACTMASS=374.27780625
FORMULA=N/A
SPLASH=splash10-05di-0329000000-7b8596c4859a7f6428a5
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
55.63289	256.0
93.06649	172.0
104.01371	224.0
125.71995	176.0
150.10213	128.0
160.04951	208.0
173.10054	180.0
177.02194	176.0
184.97758	204.0
186.93471	220.0
191.18205	184.0
195.03825	192.0
203.13237	176.0
221.10704	192.0
249.14928	208.0
259.17255	168.0
259.27496	232.0
287.1449	140.0
288.1192	188.0
294.14282	136.0
305.16049	156.0
317.10596	236.0
326.3475	128.0
327.21982	164.0
329.28436	132.0
347.29657	160.0
358.34464	216.0
373.19342	120.0
373.22131	532.0
373.25873	152.0
374.31174	160.0
374.51944	92.0
375.24686	212.0
375.28827	332.0
375.35538	204.0
376.241	172.0
376.35669	272.0
377.1322	140.0
377.16696	192.0
377.22162	100.0
377.27121	132.0
377.30209	228.0
378.13657	148.0
378.26801	144.0
378.33759	176.0
681.9046	100.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GUF
PEPMASS=375.288232
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -60.0223; sirius atomic difference: -2C, -4H, -2O; buddy atomic difference: -2C, -4H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GUF
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GUF
SCANS=578
ADDUCT=[M+H]+
EXACTMASS=374.28093242187504
FORMULA=N/A
SPLASH=splash10-05dj-3975000000-0a55d7905a98c1f65ff5
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
41.03877	38.5
43.01922	102.0
43.05487	328.4
55.0182	272.7
55.05514	90.4
55.28022	13.4
57.06813	55.0
67.05418	274.0
67.14787	18.5
69.07002	334.5
71.04971	159.1
71.08524	31.4
71.3781	24.8
77.03627	125.7
77.0564	11.9
79.05373	114.6
81.06879	362.2
83.05222	69.4
83.08455	172.0
85.09905	187.5
85.13795	8.1
86.80529	7.0
89.02035	157.2
91.05566	305.1
93.06869	108.0
93.16441	14.1
95.08489	358.9
97.09978	156.9
97.13644	5.1
99.07912	52.0
103.98314	289.5
104.1084	74.1
105.06995	111.8
107.08568	209.2
107.12486	6.0
109.06444	84.9
109.1011	364.4
109.14994	9.0
111.04139	93.7
111.07668	15.1
117.06978	160.5
119.08424	281.7
121.05931	19.1
121.09871	253.0
121.13154	15.0
121.74937	20.5
122.08075	220.3
122.117	13.0
123.07777	375.1
123.11855	99.1
128.11664	148.8
132.01312	119.7
133.09819	28.2
135.07834	99.9
135.11656	212.2
135.51231	15.4
137.06076	356.5
137.09497	54.6
137.13095	190.3
139.14397	33.1
143.08748	77.4
144.09189	134.8
145.09894	308.3
145.27744	60.9
146.10612	53.4
147.07993	63.2
147.11636	254.3
147.16423	10.1
149.05788	109.5
149.09586	98.4
149.13347	473.5
153.12585	14.9
157.10141	49.0
159.11418	274.0
159.29985	11.4
161.0954	66.2
161.13248	83.0
162.13847	156.8
167.31758	23.1
171.11288	20.2
173.1313	466.7
173.17064	5.1
175.06973	265.2
175.11319	39.4
175.1461	734.6
175.62396	20.5
176.99106	18.5
177.05879	72.1
177.16412	177.3
181.1019	22.0
183.11613	120.3
183.13223	130.6
183.62491	17.1
184.06821	201.4
185.09244	175.2
185.13287	128.5
187.14287	81.0
188.07376	128.1
189.16144	212.1
191.1418	97.3
191.17816	122.6
197.45944	40.0
199.11214	25.0
199.1514	24.0
201.16113	215.5
201.20555	6.6
203.10434	129.6
203.13907	213.2
203.17715	60.1
204.0238	42.2
204.77267	48.0
205.15601	153.5
205.19905	142.4
207.21043	111.5
209.00307	14.9
209.13316	130.1
210.1348	51.0
213.15517	29.1
215.17566	218.0
215.20975	20.6
217.07967	145.6
217.15546	41.2
219.20561	51.6
221.15462	71.4
223.14403	17.4
227.17712	116.3
227.50832	29.3
229.1922	267.8
230.06604	30.3
230.17183	29.5
231.21051	542.5
231.44341	5.1
231.88802	30.1
233.21379	16.0
235.1656	178.5
235.20018	135.0
235.48166	23.8
238.16278	43.8
239.16768	28.3
240.23883	14.1
241.1564	158.0
241.19063	247.6
241.25209	6.3
245.14165	19.1
245.18373	53.0
245.22745	126.1
246.19357	21.3
247.23775	60.3
254.18016	49.0
255.13933	37.6
255.20616	93.4
256.20929	221.0
256.26901	7.1
257.15494	8.0
257.22784	37.1
259.16733	315.6
259.19983	204.0
261.17923	203.2
267.19412	25.2
271.20886	133.9
273.08685	11.2
273.19052	32.9
273.2251	70.0
274.12234	41.8
274.21448	41.7
275.20157	123.8
277.20956	222.3
278.01672	21.4
281.15088	22.5
283.20483	127.9
283.23813	50.3
284.21335	12.7
285.17688	39.1
287.1925	96.1
287.23917	130.1
287.26706	202.0
291.15045	113.2
291.228	169.1
291.57806	20.2
295.44635	36.7
297.25668	702.5
297.32779	21.6
299.19113	41.3
301.20914	153.3
301.2384	71.0
301.25937	45.0
301.54544	26.0
305.09357	106.6
311.24045	65.2
311.27429	137.9
313.24493	153.7
315.22116	98.2
315.26645	572.3
316.26633	90.1
319.18561	26.2
319.25427	55.2
321.23917	28.0
324.84366	18.0
329.28491	277.7
331.25546	343.2
332.8797	35.0
333.26074	84.0
339.2659	144.4
339.40683	36.1
340.26111	65.0
343.26981	7.1
347.29437	142.0
357.24139	35.1
357.27725	1040.8
358.26297	84.0
375.18384	25.4
375.21805	52.1
375.28723	841.3
375.35519	150.8
375.6499	59.6
376.17142	201.2
376.27905	219.4
392.72766	113.3
479.17007	177.9
593.1181	40.6
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GUG
PEPMASS=375.288366
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -60.0221; sirius atomic difference: -2C, -4H, -2O; buddy atomic difference: -2C, -4H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GUG
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GUG
SCANS=579
ADDUCT=[M+H]+
EXACTMASS=374.281066103602
FORMULA=N/A
SPLASH=splash10-0ab9-4935000000-9d0652906e7df78a2795
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
55.05449	7583.3
57.06762	904.0
57.07011	19951.9
67.05417	5238.7
69.03322	4118.4
69.06989	19262.5
70.07329	1041.2
70.42233	721.8
70.42552	1413.8
71.04904	1545.5
71.08173	734.4
71.08546	20709.6
79.05402	1468.5
81.06976	19376.7
82.07308	678.2
83.08102	1069.4
83.0854	20733.5
84.08863	940.7
85.06459	944.6
85.10104	8406.9
86.05971	603.8
87.04384	1229.0
89.05894	659.6
91.05408	1322.0
93.06978	10982.7
95.07993	1357.9
95.08542	28917.7
96.08852	1716.8
97.0645	2993.2
97.09612	759.6
97.10104	13309.4
99.03874	657.0
99.04402	13671.3
101.05926	1105.5
103.0384	1393.1
105.0698	9034.7
107.04916	8323.2
107.08535	16248.6
108.08862	878.1
109.06431	4340.5
109.09419	1168.2
109.10103	23035.0
111.04364	866.8
111.08008	991.2
111.11646	7930.6
113.05892	859.6
119.0853	11964.2
121.0646	31991.2
121.10101	15334.6
122.06812	933.3
122.10394	858.5
123.07985	4833.0
123.11642	8567.7
125.09569	897.2
125.13187	3700.2
127.07491	1660.4
129.05431	879.5
129.69705	720.9
131.08478	4003.0
133.06409	1115.4
133.10094	15614.1
134.10397	1395.7
135.0804	6429.0
135.11662	11388.8
137.0954	1282.0
137.13193	4573.8
139.07468	3949.0
139.14687	680.3
143.08508	4790.7
145.10078	7196.0
147.07925	3618.9
147.11664	15855.0
148.11958	1035.3
149.02255	920.9
149.05914	2847.7
149.09584	6610.5
149.13193	6952.8
151.07541	2503.8
151.1106	1269.6
151.14771	1582.4
153.09079	5199.1
157.10083	7347.6
159.11636	7701.9
161.09526	6433.4
161.12158	727.1
161.1322	13597.4
163.07491	1675.3
163.11128	6505.6
163.1479	5565.5
165.08994	3338.0
165.12755	870.3
165.16301	2842.4
167.06931	1764.9
167.10571	4647.8
171.11584	5251.8
173.09521	1535.5
173.13235	5129.0
175.11192	5679.4
175.14801	11640.0
177.0901	762.3
177.12622	3562.8
177.16258	3665.4
179.1057	4297.7
179.17834	1040.0
181.12209	6587.7
183.11736	960.7
185.13232	8865.2
186.13615	711.8
187.1111	975.0
187.14734	3918.4
189.09091	1091.7
189.12747	5218.4
189.1629	4737.0
191.10545	991.4
191.14249	1171.4
191.17833	1660.4
193.12225	6617.8
193.1937	2884.1
194.12326	848.8
195.09975	885.1
195.13646	3129.7
197.1321	1240.3
199.11232	872.6
199.14755	8133.6
201.12677	1379.0
201.16266	3005.3
203.14308	8265.3
203.17783	4249.9
205.19377	5314.4
205.5253	692.8
207.10075	915.2
207.13737	5989.2
207.20869	829.5
208.14084	715.6
209.1319	931.2
213.12665	1460.5
213.16231	1693.6
215.17839	1669.2
217.12126	3427.8
217.15836	7117.2
217.19418	3468.2
219.13667	1287.9
219.20955	1767.3
221.1534	9948.7
222.15712	848.3
227.14197	1357.1
227.17766	1640.0
229.19398	1451.7
229.22542	796.1
231.13658	3247.4
231.17278	1661.4
231.20927	1331.5
233.22517	1494.9
235.16914	7185.1
236.17207	860.9
241.19382	3147.5
241.21524	1122.9
243.2093	952.7
245.153	9877.5
245.18912	962.3
245.22421	3635.1
247.24092	1525.3
251.19969	859.2
255.20963	2645.7
257.18823	856.7
257.22464	1275.7
259.24023	816.5
263.19998	1216.2
269.24744	8177.1
270.24832	815.9
271.24304	1122.9
273.1839	1194.7
273.22485	757.4
273.25623	4079.5
283.2038	1246.7
285.25369	745.2
287.27252	15182.4
295.24136	862.4
297.25748	10344.4
299.23563	996.5
301.21304	1151.8
301.28748	3009.6
311.27252	10804.9
312.27527	1506.8
313.25131	1263.8
313.28839	1002.4
315.2352	1318.8
315.26804	20977.0
316.26938	2964.3
321.25562	1443.6
323.12466	783.1
329.24799	989.5
329.28293	18120.2
330.28668	2602.4
331.2981	1280.8
333.27682	2837.6
339.26709	8811.0
340.26746	1336.5
347.25555	880.5
347.29422	17725.9
348.29532	3224.9
357.27805	61523.3
358.28186	10890.1
374.26025	2061.8
374.30356	22815.7
375.1915	1459.1
375.28757	49415.4
376.2803	7115.9
376.3219	4190.7
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GUH
PEPMASS=375.28844
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -60.0221; sirius atomic difference: -2C, -4H, -2O; buddy atomic difference: -2C, -4H, -2O); potential ISF; spectral match to CCMSLIB00005435507, deoxycholic acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GUH
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GUH
SCANS=580
ADDUCT=[M+H]+
EXACTMASS=374.281139636284
FORMULA=N/A
SPLASH=splash10-0ab9-4926000000-41f24478a022b28a77a5
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
54.19861	652.1
55.05446	3298.6
57.07003	3573.2
65.95719	563.0
67.0542	3598.6
69.06979	6360.5
71.04917	1171.5
71.08538	3415.8
71.92179	832.2
77.56336	618.7
79.05418	891.9
81.06982	16030.2
82.0729	870.0
83.04929	797.4
83.08524	6362.3
85.06469	6332.2
85.10096	1292.4
87.04393	855.0
89.05928	1131.1
91.05402	1094.4
93.06963	8751.6
94.07274	714.3
95.04867	963.2
95.08525	19929.0
96.089	628.0
97.06463	3846.2
97.10132	1503.3
99.04382	9270.1
99.08035	879.4
101.0594	3777.0
105.06968	5190.4
107.08533	13406.7
109.06454	3223.0
109.10103	12716.9
110.10384	821.6
110.97361	607.2
111.08004	3294.0
111.11649	3154.7
113.05936	732.0
119.08578	5683.5
121.06445	771.1
121.10107	12330.9
123.08015	1210.9
123.11672	6015.4
125.05936	623.7
125.09588	3548.8
127.07516	2817.5
131.08527	3390.5
133.10109	8008.5
135.08014	1265.1
135.11664	15006.9
137.09578	2673.8
137.13217	1627.0
139.07518	1191.8
139.11143	1155.6
145.10089	5738.4
147.11653	9900.5
149.09561	3736.8
149.13228	10721.7
151.11131	4581.6
153.0907	1406.8
153.12772	3361.2
155.10553	748.0
157.1008	1009.7
159.11656	6089.2
161.09569	812.4
161.13213	10512.4
163.1111	1586.6
163.14854	5545.2
165.09143	870.0
165.12697	1310.9
167.10628	3698.7
169.0858	771.8
169.10094	687.5
171.11603	2507.3
173.13167	5289.7
175.14763	8177.5
176.1521	801.4
177.12718	792.2
177.16335	1266.8
179.10616	1119.9
179.14319	1029.8
181.12186	3670.6
185.13239	2591.7
187.14742	5878.5
189.12672	1099.4
189.16315	3659.4
191.14301	1086.6
191.17831	1618.7
193.1214	1340.2
195.1371	1325.7
197.1321	892.6
199.14713	1240.9
201.16327	2839.7
203.14186	909.4
203.17828	1107.0
205.15819	916.9
205.19293	1089.2
207.13803	4220.7
213.16353	1455.9
215.17896	6155.0
217.1573	1014.9
217.19427	5692.6
221.15289	3662.0
227.14265	793.8
227.17886	1258.9
229.19363	1316.0
233.15445	739.0
235.16852	4331.4
241.19498	1222.2
243.17274	831.0
243.20937	3614.0
245.18864	785.1
247.24161	2495.7
249.18436	2383.2
261.18341	868.4
263.20038	1011.1
275.20044	3810.0
277.21558	700.1
290.0423	653.7
311.27368	2857.8
321.25653	3072.1
329.28275	4730.5
335.23743	1243.3
339.26727	10874.2
345.63745	733.8
347.29346	3254.7
357.24277	2029.3
357.27795	49070.1
358.28094	8102.1
374.25797	1537.6
374.30228	35766.1
375.19421	4975.9
375.28876	35894.3
376.19873	1035.0
376.28912	7004.7
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GUI
PEPMASS=375.288598
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -60.0219; sirius atomic difference: -2C, -4H, -2O; buddy atomic difference: -2C, -4H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GUI
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GUI
SCANS=581
ADDUCT=[M+H]+
EXACTMASS=374.281297765084
FORMULA=N/A
SPLASH=splash10-0a4j-5945000000-5069ece7dcde21ebb996
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
53.00262	998.5
53.418	751.9
55.01818	983.2
55.05452	15485.5
55.62432	834.2
57.03368	1336.4
57.07013	41435.2
57.30897	746.4
58.07347	1594.4
59.04939	1430.7
67.05426	13721.0
69.03357	4070.4
69.06992	45564.3
70.0733	1439.4
71.04909	9103.0
71.08551	41687.8
72.08897	981.8
75.15464	749.2
76.43484	790.7
77.03848	736.2
79.05431	5029.1
81.06984	58562.6
82.07327	1173.5
83.04904	4122.9
83.08543	45588.5
83.59594	748.8
84.08865	1271.2
85.06475	1906.0
85.1011	14616.1
87.0439	1664.1
89.05949	1760.4
91.05432	4394.8
93.06984	24306.0
95.04873	1761.3
95.08543	84421.2
96.08892	4965.1
97.06465	5164.1
97.10109	29998.3
98.10474	907.6
99.04399	82205.5
99.08035	1021.3
100.04739	1791.7
101.05975	10050.1
105.06979	13714.8
107.04915	4437.8
107.0854	47705.6
108.08873	1615.6
109.06448	5630.8
109.1011	53251.4
110.10441	1823.4
111.04414	1196.1
111.08051	3837.2
111.11666	17006.1
112.11992	865.0
113.05952	1142.1
115.07537	1608.8
116.07052	4332.1
117.07438	1220.9
119.08531	22398.1
120.08897	1342.5
121.06466	24004.3
121.10104	49020.3
122.06712	1121.5
122.10418	3135.0
123.08021	8052.9
123.11662	27232.6
124.12012	1243.1
125.05948	1499.0
125.09645	1490.7
125.13234	4317.5
127.07525	4453.2
127.11142	1207.2
129.06989	1399.8
131.08559	10611.6
133.06511	906.3
133.08594	1239.4
133.10104	27773.5
134.10471	1998.5
135.0802	10911.8
135.11665	40154.7
136.08443	965.2
136.12004	1169.8
137.06003	900.1
137.09612	4221.9
137.13243	10218.2
139.0752	4293.9
139.1113	1106.6
141.09105	2022.1
143.08513	5639.8
145.10086	14626.1
147.08044	8214.3
147.11659	34063.5
148.12022	3245.0
149.02315	10222.6
149.05975	1453.6
149.09595	11647.6
149.13239	21398.5
150.13582	1040.0
151.07523	6198.5
151.11206	3805.3
151.14799	6336.1
153.09085	11316.2
153.12633	1081.5
155.08516	941.5
157.10112	12336.1
159.11676	16648.7
161.09563	11851.4
161.13226	26278.6
162.05484	3307.6
162.1356	1730.2
163.07527	1745.3
163.11163	15762.0
163.14799	14419.0
165.09084	9451.9
165.12721	1156.7
165.16391	8529.1
167.0692	1210.7
167.10675	14649.8
169.09999	1020.1
171.11613	10699.3
173.09576	1684.7
173.13219	8395.4
174.13571	1262.0
175.07573	967.4
175.11148	15244.9
175.14783	17447.2
176.15236	964.3
177.12729	10411.4
177.16377	7203.5
179.10612	9090.2
179.17886	6201.8
181.12209	28529.7
182.12589	1111.6
183.11711	3328.5
185.09589	1437.1
185.13213	20027.9
186.13588	1283.3
187.0961	1085.0
187.11156	2012.4
187.14818	5277.1
189.09077	1433.4
189.12712	11871.7
189.16345	8758.0
191.10657	3945.8
191.14236	2057.2
191.17905	6537.3
192.18211	1119.5
193.12253	12683.1
193.19473	7826.2
195.11916	1297.1
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199.11142	3287.8
199.14793	19250.6
200.15227	1185.0
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201.16409	6545.2
203.10651	6143.8
203.14304	16554.5
203.17914	5163.3
204.14421	944.7
205.1227	3950.8
205.19489	14542.6
206.19852	1272.3
207.13776	25693.0
207.21098	3285.7
208.14131	3432.4
209.13351	1734.4
209.15228	1746.2
213.12782	1018.4
213.16402	4797.2
215.14304	1495.7
215.17953	1809.8
217.1226	8492.0
217.15846	14304.7
217.19415	1343.9
219.13771	1320.8
219.17485	1477.0
219.21033	11396.5
220.14189	1051.8
220.21451	1137.1
221.11795	900.4
221.15327	32856.2
222.1566	1503.5
223.16925	1168.3
227.14331	6412.1
227.17923	4549.6
228.26775	3333.7
229.19424	1338.6
231.13794	4873.1
231.17474	1744.8
231.21004	1507.5
233.15321	969.2
233.22618	8248.7
235.16901	39332.5
236.17184	5308.4
237.18513	1846.4
241.19489	4962.9
241.21619	3607.9
243.21062	1008.7
245.15341	17977.8
245.19035	1332.2
245.22614	4629.6
247.2421	6825.4
247.26434	1142.0
249.14754	1034.0
249.18452	4915.4
251.20045	4101.2
255.174	1302.0
255.21133	4197.9
257.22726	1074.7
259.16873	3833.8
259.20444	1161.6
259.241	975.1
263.19995	1559.8
265.21741	1039.4
269.24728	91445.6
270.2507	12517.7
271.24216	3509.1
273.18686	1545.9
273.22092	924.3
273.25824	3876.5
285.25888	766.4
287.20197	1266.2
287.24216	1489.6
287.27267	16776.2
288.27695	1617.4
291.23212	3469.9
297.25745	12600.8
298.25989	1248.0
301.21503	4086.1
301.25085	981.6
301.28818	1720.6
311.27289	24901.0
312.27484	3425.1
313.25119	1601.4
315.2681	14513.1
316.26996	1461.8
321.25592	1249.9
329.28366	33986.2
330.28656	4484.9
333.27826	1843.3
339.26816	11911.5
340.27032	1363.3
347.29376	61735.0
348.29727	10006.8
357.27826	222013.0
358.28122	41673.8
374.25836	1205.3
374.30612	17355.5
375.28839	113893.1
376.28647	18741.1
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GUJ
PEPMASS=375.289062
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -60.0214; sirius atomic difference: -2C, -4H, -2O; buddy atomic difference: -2C, -4H, -2O); potential ISF; spectral match to CCMSLIB00005464751, "(R)-4-((5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3-oxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid" [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GUJ
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GUJ
SCANS=582
ADDUCT=[M+H]+
EXACTMASS=374.2817625
FORMULA=N/A
SPLASH=splash10-06tv-1944000000-d757ed1cb1d0252503bd
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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71.73048	276.0
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72.31757	164.0
72.99535	220.0
73.87948	300.0
74.8291	236.0
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75.08554	80.0
76.62121	208.0
77.33804	204.0
78.78349	216.0
79.03424	180.0
79.05191	296.0
79.38808	120.0
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81.07029	1832.0
83.08478	708.0
83.13486	180.0
83.73589	204.0
83.85963	132.0
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84.68813	264.0
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87.60506	124.0
88.54348	80.0
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91.05453	956.0
91.06985	252.0
92.60912	164.0
93.06884	4092.0
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96.75407	84.0
97.10523	540.0
97.77155	128.0
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99.08305	180.0
100.27187	180.0
101.06168	228.0
103.95987	204.0
105.06882	3220.0
106.07439	316.0
106.56427	76.0
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107.96012	260.0
108.90819	268.0
109.101	2388.0
109.14896	176.0
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111.08019	2000.0
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117.06521	208.0
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187.15102	3304.0
187.48824	116.0
188.14751	260.0
189.12779	760.0
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192.14128	324.0
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199.45091	88.0
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638.31677	116.0
657.03979	148.0
673.27625	120.0
888.82526	112.0
904.22266	156.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GUK
PEPMASS=375.289276
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -60.0212; sirius atomic difference: -2C, -4H, -2O; buddy atomic difference: -2C, -4H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GUK
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GUK
SCANS=583
ADDUCT=[M+H]+
EXACTMASS=374.281976123047
FORMULA=N/A
SPLASH=splash10-0a71-2796000000-1cdc3fa9fd933c18cbfe
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
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43.07869	8.0
55.05476	181.5
57.06961	221.5
57.09911	7.3
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58.10749	11.1
62.05999	122.2
67.05418	196.9
67.14554	21.2
67.16453	51.7
67.53366	20.6
69.06967	329.5
69.12624	41.6
71.05096	68.0
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72.08065	188.1
80.02332	25.2
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81.09635	5.3
82.04002	43.2
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88.978	79.0
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91.08004	9.4
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101.09598	17.8
105.07027	401.2
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107.13271	13.5
109.10192	918.0
111.07877	293.8
113.09548	111.7
117.06797	74.0
119.08742	332.0
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121.06413	213.0
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125.06179	172.9
125.09573	10.4
129.0679	74.5
129.11357	5.0
129.17285	36.9
129.57631	31.5
131.08398	208.1
131.12474	6.1
133.101	281.6
133.14032	9.1
135.11504	225.6
135.42422	75.0
135.51939	11.9
136.11717	17.2
137.09262	33.6
137.13164	676.2
138.09613	46.0
143.01871	94.1
143.08403	176.8
145.0992	236.6
145.15079	6.3
147.08043	90.6
147.11633	406.6
147.16273	9.4
149.13034	127.9
151.10764	127.3
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156.35582	9.9
157.10056	67.2
159.11586	250.8
161.13167	597.2
163.14622	169.4
167.18764	26.3
169.1026	156.0
171.11926	61.1
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175.14793	735.5
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176.15161	79.3
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177.1266	191.2
177.18889	50.7
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178.34378	6.1
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185.09601	138.6
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187.14658	658.1
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191.13971	76.1
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195.13654	97.6
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199.14949	185.4
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205.15575	249.1
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233.22453	43.0
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237.21866	11.2
239.1805	60.0
241.1523	191.1
241.19539	484.2
241.81755	17.2
243.16978	153.8
243.20807	115.6
245.15015	63.8
245.17654	42.2
245.22255	143.8
247.17343	48.1
247.20596	78.2
253.19687	47.7
255.21213	345.5
255.78709	18.6
257.18628	105.6
257.21912	160.1
259.06686	183.6
259.10931	16.3
259.16644	94.5
259.20477	204.2
261.18695	112.1
263.20404	59.1
269.19171	198.5
273.22012	402.0
274.22272	61.1
275.19592	175.4
275.23199	55.4
277.17911	23.0
277.21643	607.9
277.85718	24.1
278.21075	75.1
279.23203	262.9
279.30222	5.0
282.19815	42.1
283.19315	17.1
283.23975	66.0
283.27417	11.1
287.19791	328.1
287.22372	159.6
287.26724	151.4
288.20068	114.1
291.15948	60.1
291.23138	971.0
291.40878	34.5
291.59277	15.1
295.24051	172.1
295.4639	29.6
295.50143	18.2
296.80164	24.9
297.2193	50.1
297.25604	1745.5
297.33151	16.9
301.21039	146.7
301.28052	70.1
305.16809	58.4
311.27109	613.1
311.7518	32.2
312.1572	35.4
312.2706	192.6
313.25128	780.9
315.23373	7.8
315.26929	973.5
315.86075	12.1
315.95346	8.1
316.27496	18.1
319.18417	75.1
321.20718	24.4
321.25598	71.0
328.79645	46.0
329.28027	479.5
329.35776	16.0
329.74377	20.1
330.28555	241.1
330.35999	5.0
331.19077	31.4
331.26123	417.7
331.3114	16.0
331.66559	26.4
333.23392	77.3
333.27496	266.0
339.26736	1412.7
339.34171	12.1
339.65329	23.1
345.27451	144.4
347.28918	146.3
357.27817	2124.0
357.35077	24.3
357.62778	41.3
358.28299	147.2
373.15112	42.4
375.22867	122.7
375.29196	792.3
375.32742	242.2
375.83585	29.5
376.2645	31.2
376.31848	347.2
376.68369	54.3
406.71289	32.2
455.71936	25.0
464.31915	16.0
498.80017	87.0
583.88818	35.0
808.9682	25.4
993.85406	64.7
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GUL
PEPMASS=375.289241
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -60.0213; sirius atomic difference: -2C, -4H, -2O; buddy atomic difference: -2C, -4H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GUL
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GUL
SCANS=584
ADDUCT=[M+H]+
EXACTMASS=374.281940519206
FORMULA=N/A
SPLASH=splash10-057j-3986000000-a4b487bfd728a56f22f0
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
43.05362	95.5
43.83261	12.3
50.51118	22.0
55.05368	554.8
57.06948	166.5
62.05983	217.8
62.26036	12.0
67.05374	488.6
67.08793	9.1
69.06957	620.3
71.12329	10.5
79.05466	353.1
81.07067	627.7
83.04967	51.3
83.08538	295.6
85.06297	267.7
85.09983	96.4
85.26228	36.7
91.05192	94.9
92.88243	21.0
93.06973	388.4
93.30473	27.6
95.08508	556.0
97.06422	33.4
97.10184	191.7
99.08004	228.5
101.0615	39.0
105.06927	183.2
105.64326	37.8
107.08638	320.2
107.11381	25.0
109.06165	157.0
109.09746	286.1
111.04586	93.6
111.07993	81.1
111.1152	151.0
113.05735	79.9
117.06852	224.9
119.08453	212.4
121.10122	423.2
123.0818	30.8
123.11463	85.3
129.06943	116.3
131.08368	15.6
133.09998	151.0
134.40881	10.0
135.11581	499.1
135.15594	17.1
135.50061	8.2
137.13234	131.0
139.06874	91.1
139.10951	113.0
139.13461	27.0
143.0862	169.8
143.123	12.0
145.10136	535.4
145.59882	7.0
147.11537	755.0
148.02187	170.0
149.0928	98.9
151.07394	142.4
151.11002	116.9
151.14661	137.4
153.06799	157.6
153.10484	10.7
155.08234	113.4
157.09924	311.4
158.10408	148.2
159.11432	553.6
161.09268	89.5
161.13245	550.0
161.98065	13.3
163.0714	32.3
163.1478	68.8
165.08466	25.3
165.12743	323.3
165.16386	185.9
165.21077	6.2
167.10233	127.1
167.13739	35.5
169.10025	144.1
169.15672	34.6
171.0764	72.0
171.11589	262.7
171.1535	6.0
172.1165	125.8
173.09828	85.2
173.13528	56.3
175.1095	60.5
175.14665	1302.0
177.12096	124.3
177.16112	240.0
177.21147	13.0
179.10068	26.4
183.116	58.4
185.09433	169.3
185.13234	389.0
187.14763	193.0
187.18298	11.6
189.09065	39.5
189.12404	321.1
189.16222	495.6
190.13229	58.0
191.17798	121.8
191.31868	16.1
193.11774	41.2
194.51135	22.7
195.07458	98.1
195.11259	17.2
197.96031	21.3
199.15598	16.1
201.16292	166.8
203.17572	45.5
205.15404	101.0
205.19196	156.5
206.01596	19.1
207.13203	44.1
207.21002	262.9
207.27031	16.3
209.15417	76.1
211.14684	14.9
213.16022	125.1
215.13737	205.5
215.1804	166.2
217.11775	17.0
217.15363	37.0
217.19344	320.7
217.46123	20.6
218.20117	44.0
219.20564	387.0
219.38852	9.0
221.15399	177.0
221.20093	15.9
223.14398	77.0
225.16373	69.3
227.1756	513.4
227.21544	24.3
227.23557	7.3
227.96179	194.9
229.19202	201.2
231.13496	220.5
231.17291	88.2
231.2095	1077.2
231.81883	27.8
231.90355	12.4
232.21568	52.3
232.47583	28.0
233.15501	33.0
233.22469	156.2
235.16199	69.0
237.15477	61.9
239.14647	87.6
241.15569	152.0
241.19005	292.2
243.20712	73.5
244.56638	27.4
245.19025	36.1
245.2263	551.5
245.28778	19.5
245.56075	30.5
246.13974	37.6
247.19463	80.5
248.20555	58.0
249.18414	276.6
251.15947	151.2
251.20015	45.0
255.20975	267.9
256.17957	32.5
257.18753	75.2
257.22147	38.6
258.22885	70.6
259.16675	71.8
259.20401	259.7
260.09818	155.5
261.18274	125.9
261.21698	61.0
263.19702	7.6
264.22318	47.1
269.19107	144.8
271.20486	26.0
271.24493	57.0
273.22894	189.7
275.20209	161.1
275.2356	112.9
275.27499	46.7
277.21423	276.8
277.28333	5.6
277.74966	16.0
277.92935	8.1
279.23532	37.6
287.20114	240.1
287.23685	159.3
287.27072	187.4
291.22934	640.8
292.09509	38.1
293.21976	100.4
295.24039	438.7
295.30106	20.0
296.2301	32.8
297.22153	123.1
297.25677	866.9
297.58829	11.1
297.63531	24.4
297.72397	16.0
297.91232	28.5
297.98434	25.6
300.24005	128.9
301.21426	304.2
301.2504	174.1
303.38129	22.2
303.68051	35.3
305.24368	37.6
307.25418	14.2
307.6239	8.0
311.24268	45.7
311.26944	514.2
313.25198	392.0
315.22156	75.6
315.26538	721.4
315.33295	8.4
315.57944	16.1
315.92599	24.2
316.21017	56.6
316.26697	30.0
319.58887	9.1
321.25156	72.6
329.2356	46.9
329.27771	108.4
329.29834	101.0
329.55701	48.9
331.19006	184.6
331.26151	695.7
331.33078	11.7
332.2655	54.1
332.28748	91.6
333.22198	32.4
333.27618	423.2
339.22064	47.6
339.27063	652.3
339.88229	26.1
340.29172	101.1
347.29382	138.8
357.21887	56.7
357.27744	1715.8
357.42609	38.0
358.11014	18.4
358.27704	110.9
375.25168	263.4
375.28723	950.4
375.3978	11.1
375.77856	6.6
376.20676	21.2
376.31711	453.9
376.86807	34.1
377.08414	23.2
410.25946	157.2
474.25708	265.9
474.34958	18.0
592.12836	82.7
948.12811	174.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GUM
PEPMASS=375.289383
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -60.0211; sirius atomic difference: -2C, -4H, -2O; buddy atomic difference: -2C, -4H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GUM
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GUM
SCANS=585
ADDUCT=[M+H]+
EXACTMASS=374.2820829345701
FORMULA=N/A
SPLASH=splash10-0ar0-2794000000-91a20424a0eff469bd61
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
43.05394	290.9
55.05363	294.2
57.07031	442.6
67.05361	488.0
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69.03361	255.5
69.06898	286.7
69.09632	10.0
69.53352	53.2
71.04953	172.1
71.08521	641.1
81.03008	29.8
81.06923	841.2
81.39742	14.0
83.04873	204.3
83.08461	503.4
83.1822	30.1
85.0983	233.0
85.13847	8.1
87.07972	30.1
91.05298	204.9
91.63956	11.0
92.05408	131.9
92.07617	23.3
93.06858	519.9
93.10784	8.2
95.08459	413.3
95.12421	8.2
97.0992	257.7
99.07693	332.9
105.06955	719.2
105.10184	39.5
106.84734	24.0
107.00758	181.5
107.04953	159.2
107.08525	448.1
109.06152	79.8
109.1007	943.6
110.10346	213.1
110.14388	8.2
111.00283	43.7
111.07944	219.4
111.11534	285.3
111.40635	22.6
111.6485	9.3
113.06069	60.0
116.07493	132.9
116.40984	26.9
117.06774	370.4
117.10704	12.7
119.08331	673.2
121.0613	212.0
121.09804	234.5
121.8554	20.0
121.96336	9.3
123.0789	59.2
123.11827	89.2
123.47755	39.6
125.09486	183.9
127.11123	67.4
129.17912	29.1
131.08478	401.4
133.06029	149.2
133.09969	318.8
133.45985	19.7
133.92534	21.2
135.08215	163.5
135.11465	424.0
135.15964	6.0
137.02151	94.1
137.13181	90.2
138.00452	59.8
141.08852	125.0
144.99286	90.9
145.05916	77.6
145.10091	312.6
145.50204	24.0
147.0777	174.8
147.11429	577.0
149.05562	116.3
149.09138	160.0
149.13243	720.2
149.17816	15.2
149.39522	7.0
151.10799	32.4
151.14426	136.9
153.088	151.4
153.12531	59.1
157.09843	284.2
159.07755	65.2
159.11644	565.3
159.36627	12.4
159.65187	26.0
159.87727	26.0
161.09253	151.5
161.1304	1274.5
161.18465	20.0
161.23772	33.3
161.30714	7.2
162.13083	16.1
163.11275	207.3
163.1469	323.1
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165.08873	210.2
165.12567	177.9
165.16368	46.5
167.10426	164.5
167.13905	75.5
169.09845	134.2
169.13013	11.0
171.11565	623.8
171.17177	11.1
171.29013	38.0
173.09506	168.8
173.13007	481.3
173.21573	6.0
174.22038	30.0
175.1169	57.6
175.14662	1225.0
177.12022	40.9
177.1581	104.0
177.34415	16.6
179.10394	62.9
179.14104	51.3
179.17668	147.1
181.0985	108.9
181.23558	86.7
181.33183	15.3
182.08266	168.6
183.11462	147.3
185.13202	297.2
185.19257	6.3
187.14418	299.4
189.12358	172.8
189.15858	195.4
189.87666	69.6
191.03932	55.2
191.10458	110.7
191.13783	330.4
191.17233	73.2
191.19812	10.0
192.14272	37.6
193.09738	38.1
193.12122	70.2
193.15573	165.1
195.13142	82.0
196.1394	90.7
197.84772	42.1
199.14679	84.6
200.14984	142.2
201.08055	81.5
201.10837	7.0
201.16275	172.3
201.81108	47.3
203.10802	144.7
203.12901	80.4
203.17587	250.0
205.11447	40.0
205.15524	174.0
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205.24049	11.4
206.16049	11.2
207.13684	289.3
207.16893	51.7
207.20081	53.1
210.13911	210.4
211.14412	197.0
213.16158	438.5
215.09329	20.5
215.14426	72.7
215.18002	297.2
217.15569	100.0
217.19257	1058.0
217.24722	23.2
217.98425	58.0
218.77573	8.3
219.17215	71.5
219.21033	268.1
220.20039	104.3
221.15044	324.5
223.14372	49.0
225.15843	223.6
225.18564	105.3
226.98711	70.4
227.17874	765.2
227.24234	21.3
227.33455	12.3
227.42892	20.5
229.15712	122.8
229.18437	50.1
231.17253	218.6
231.2079	1442.4
231.47453	31.1
232.06377	20.7
232.12895	77.4
232.20828	63.3
233.14407	42.2
233.1881	151.0
233.22476	148.4
233.46808	26.0
235.12338	123.1
235.17104	357.1
235.19485	249.0
235.39558	21.0
236.16458	22.6
237.14349	19.4
237.9933	127.2
239.17648	204.2
239.2285	68.5
240.09775	46.1
241.19395	1101.1
241.25487	26.9
242.15543	24.4
242.1933	43.3
243.13647	68.3
243.17111	372.9
243.20622	221.1
244.53148	11.0
245.18597	255.4
245.22153	268.2
245.86925	10.4
246.22017	48.1
247.14322	25.4
247.16507	47.0
247.43323	35.5
249.18665	56.0
249.21498	107.2
251.17302	92.5
251.1989	69.5
253.1915	140.6
253.23451	10.1
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255.20354	236.5
255.25148	11.1
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257.30231	29.3
259.16714	248.2
259.20178	532.2
259.2995	20.1
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264.2663	38.0
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267.5159	16.5
269.18335	109.1
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273.21909	705.0
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275.19534	85.0
276.20078	138.4
276.23874	6.1
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277.30905	40.2
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278.21542	104.0
279.23068	341.7
279.32211	5.1
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283.23593	55.2
283.4054	16.0
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287.20074	238.7
287.27032	93.8
287.40622	11.1
288.20264	35.3
291.16751	42.3
291.23111	830.3
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297.21838	227.0
297.25443	1527.7
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298.8631	13.0
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301.26675	69.7
301.289	65.0
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311.55795	18.2
311.74695	6.2
313.21176	60.0
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315.26505	1274.5
315.84616	18.9
316.048	63.4
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331.36475	11.6
331.9787	28.0
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334.14981	158.0
334.28949	77.1
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339.36929	6.0
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340.26355	227.4
342.28403	23.5
345.23059	20.0
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347.29401	215.0
356.26978	81.1
357.27463	2917.5
357.46613	14.9
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358.2764	283.8
374.35239	23.2
375.24551	254.4
375.29004	1228.8
375.41101	5.2
375.70752	22.5
376.15576	63.4
376.19833	30.1
376.31494	529.4
376.96237	39.6
377.45508	22.3
387.37027	21.2
463.4201	19.0
478.3176	52.3
491.36557	65.2
552.95654	7.0
584.94226	55.8
597.46191	31.3
1112.76489	31.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GUN
PEPMASS=375.289345
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -60.0212; sirius atomic difference: -2C, -4H, -2O; buddy atomic difference: -2C, -4H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GUN
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GUN
SCANS=586
ADDUCT=[M+H]+
EXACTMASS=374.282044787598
FORMULA=N/A
SPLASH=splash10-0a6u-2695000000-27a30c4085a57c94c712
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
43.0546	468.3
44.04936	78.1
46.0652	282.3
55.01995	88.7
55.05507	320.0
57.03408	186.0
62.05973	196.4
67.05389	34.2
69.03403	328.6
69.07034	313.1
71.08395	152.4
77.03888	213.0
79.05337	22.2
81.06828	242.0
81.38778	20.2
83.04886	46.4
83.08379	187.0
85.06491	236.0
85.10043	195.4
86.09753	85.2
91.05279	56.0
93.06893	562.0
95.04774	274.2
95.08421	634.9
95.12523	5.1
96.09014	116.4
97.06265	49.0
97.09875	75.0
99.07875	49.2
101.06156	204.8
101.08961	16.0
107.08452	157.9
108.08617	125.6
108.11598	5.2
109.06333	116.5
109.10068	313.8
111.08065	271.0
111.11285	41.4
113.0948	129.0
117.06912	121.7
119.08369	234.3
121.10027	208.6
123.11654	160.3
124.12223	54.6
125.05795	116.8
125.09439	8.0
125.13353	134.3
125.49326	11.0
131.08536	537.5
131.57033	21.2
133.10081	222.1
135.11426	346.0
137.12897	180.0
138.10515	54.9
143.08493	502.0
143.36536	11.9
145.09801	183.2
147.08063	51.5
147.11353	341.4
147.16052	8.0
147.48122	17.0
148.11971	43.3
149.10011	256.6
149.13339	568.0
149.23923	55.1
149.41357	30.1
151.11087	118.6
151.14796	188.4
151.25261	7.6
152.15553	75.6
153.12926	50.4
155.1033	83.3
157.09909	188.8
159.12033	409.7
159.1702	16.0
161.09653	152.3
161.13136	713.1
161.18118	8.3
161.22937	15.5
161.84042	28.5
163.11015	282.6
163.14728	348.2
163.19208	21.0
165.09079	224.4
165.12785	461.7
167.08463	260.1
167.14989	6.0
169.10074	249.4
171.11475	138.9
171.41444	15.2
173.09381	91.0
173.13109	244.8
175.1163	291.9
175.14696	1146.8
175.59195	33.8
176.14902	63.3
177.08751	87.1
177.12724	303.2
177.16132	303.5
177.34235	16.0
179.10669	25.4
179.14003	221.7
181.09927	62.3
181.12335	93.4
183.12204	119.3
184.12111	69.4
185.13303	384.6
185.17944	9.0
186.13184	108.0
187.14487	167.1
189.12517	104.3
189.16371	646.5
189.21655	15.2
191.10358	45.0
193.08144	40.6
193.19435	58.9
195.14368	24.0
197.13335	71.4
199.11012	30.5
199.14902	166.2
199.43556	66.5
200.14995	61.4
200.46326	10.2
201.12631	113.7
201.16046	361.5
203.1031	75.8
203.14264	344.1
203.17815	317.4
203.48947	26.5
203.58386	66.2
205.12018	51.0
205.15506	149.0
205.19196	202.7
205.73343	45.2
207.13853	197.4
209.00948	71.6
209.15036	172.0
213.05452	53.2
213.09691	12.3
213.16344	281.8
214.16853	43.1
214.54771	32.3
215.1371	229.1
215.1788	199.4
217.1601	96.0
217.1913	271.1
219.13898	157.3
219.20694	559.8
219.32306	37.2
219.60997	19.1
219.65279	38.0
219.93456	34.8
220.20947	141.5
220.87605	41.4
221.05595	41.3
221.11119	15.9
221.1532	217.3
222.83087	67.2
223.14662	184.4
223.96768	78.7
224.84467	53.6
225.1638	145.6
225.88843	79.0
226.16301	72.2
227.17882	364.8
227.34688	34.4
229.11646	142.6
229.15953	61.2
229.19731	470.6
229.48448	8.7
229.97107	39.5
231.14	185.9
231.16975	56.0
231.20969	759.6
231.27267	7.6
231.49364	33.6
232.21301	85.4
233.32652	15.2
235.14842	132.7
235.16338	103.2
235.20444	148.9
235.8508	40.9
237.16705	124.0
239.17851	175.1
241.15851	257.1
241.19571	940.0
241.90372	23.3
242.29918	135.8
243.17041	44.9
243.20833	54.2
245.19112	35.1
245.22667	424.8
245.55742	22.2
246.06389	32.0
250.21266	14.3
251.17569	119.8
253.19006	497.2
255.17574	127.0
255.20659	245.6
256.20914	63.0
257.18561	161.6
258.06754	97.0
259.17398	194.0
259.20322	143.7
259.87497	22.7
260.17349	197.8
260.22208	13.1
261.17679	88.1
261.2186	150.9
261.26892	11.3
263.20135	201.2
264.07895	152.1
265.20456	43.3
267.20114	57.0
269.18707	269.1
269.22284	134.1
271.24048	74.1
273.1842	88.7
273.22006	215.6
275.19876	256.6
275.90076	45.6
276.20032	39.0
277.17688	121.9
277.2179	317.4
279.23108	82.0
279.59366	5.1
283.20844	64.0
283.24356	18.0
284.95218	11.9
285.21997	147.7
285.25516	47.3
285.29568	6.0
286.36649	66.1
287.19577	59.1
287.23331	286.2
287.27106	231.9
288.27127	96.7
289.28363	118.9
289.32947	6.5
289.93689	87.2
290.98837	151.7
291.0336	8.0
291.23282	902.2
291.89447	14.1
292.06281	163.8
292.23566	166.2
292.30753	7.5
293.08093	160.4
293.12662	12.2
294.23856	16.2
295.23871	490.3
296.21783	34.8
297.25641	1251.0
297.32614	20.0
297.729	66.2
298.11325	34.0
300.25436	33.4
301.2128	152.2
301.27881	46.9
301.97119	83.6
305.24725	292.1
311.2691	444.8
311.70105	12.3
312.10483	35.4
312.27249	51.0
312.8175	77.9
313.25119	574.1
314.24948	148.7
314.58279	43.1
315.22348	110.1
315.26648	973.5
315.3335	8.2
315.48846	36.1
316.27011	157.5
319.22873	98.2
321.21567	136.2
321.25864	148.8
325.90768	30.1
329.17487	80.1
329.24411	97.9
329.28412	546.4
329.85635	75.5
330.28644	181.0
331.19547	11.0
331.26266	595.6
331.31516	28.7
332.26682	160.1
333.28268	774.2
334.08893	24.7
339.26633	391.4
347.29053	303.1
347.72845	49.4
357.18539	84.8
357.27762	3202.1
357.71078	12.0
357.73715	11.0
358.4017	66.1
375.10431	60.1
375.17725	13.1
375.28925	847.1
375.60172	22.0
375.6691	35.1
376.18839	11.4
376.29489	44.4
461.4657	22.1
479.87341	14.0
512.60474	26.5
546.73895	40.0
754.8338	25.4
773.90863	65.5
973.65326	82.0
1047.23462	187.6
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GUO
PEPMASS=375.289345
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -60.0212; sirius atomic difference: -2C, -4H, -2O; buddy atomic difference: -2C, -4H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GUO
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GUO
SCANS=587
ADDUCT=[M+H]+
EXACTMASS=374.282044787598
FORMULA=N/A
SPLASH=splash10-0a5c-2695000000-ae56f6412a49256f32c3
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
41.03785	161.2
41.06647	7.0
43.05394	100.7
55.01716	35.3
55.05399	62.3
57.06916	309.9
57.09431	7.1
57.34686	48.0
61.92206	24.1
67.05375	216.7
69.0327	151.7
69.07089	165.0
71.08537	170.0
71.22893	18.1
78.01942	25.3
79.05418	345.3
81.06956	354.4
82.03895	138.1
83.04977	82.0
83.08496	95.3
85.06532	135.3
91.05486	629.8
91.09494	17.0
91.35722	32.0
95.04871	174.8
95.08503	172.8
95.22374	33.1
96.08844	88.3
97.06485	86.3
97.10279	173.4
99.04316	246.6
99.0827	155.1
99.11143	9.8
105.06654	94.0
105.21545	38.5
107.04848	216.4
107.08574	248.0
111.11358	210.0
111.1476	12.2
117.06786	67.4
118.99421	59.1
119.01521	11.2
119.08591	211.9
119.11673	14.2
121.06375	258.8
121.10191	546.7
121.13164	34.0
121.72205	12.4
123.04503	22.4
123.07628	70.6
123.11655	425.2
123.52407	17.2
129.0692	71.4
133.09959	228.7
135.11488	453.6
135.16057	10.0
137.0607	103.1
137.09595	7.0
137.13229	57.4
139.07462	155.1
141.127	104.6
141.16066	9.2
145.10135	280.2
147.11609	417.9
147.29579	39.9
149.13029	529.3
149.81747	19.0
151.07835	17.6
151.11101	113.7
151.13991	9.2
153.08505	60.0
153.12193	75.4
153.29372	13.1
157.09877	111.7
157.18019	12.0
159.11575	164.4
161.09419	216.3
161.13083	545.8
163.10782	39.2
163.14841	240.2
164.11794	103.4
165.08678	276.0
165.14249	7.1
165.42662	16.2
171.11589	256.8
171.60118	33.8
171.94125	65.0
173.13481	49.0
174.13789	132.7
175.11713	112.2
175.14659	411.9
177.08401	78.8
179.09912	61.4
179.13448	35.1
181.1221	161.1
181.15543	15.3
182.97604	112.0
183.11487	7.6
185.09901	26.0
185.1329	147.5
187.14684	261.9
189.12419	231.4
189.1633	476.1
189.20459	20.3
191.10204	105.5
193.1235	199.1
193.19415	28.0
195.13596	260.4
195.1972	11.1
199.1472	65.1
201.12543	56.0
201.1627	187.0
202.16354	44.3
202.87044	215.9
203.14258	81.1
203.17792	189.4
204.1786	62.6
204.47392	85.5
205.11989	11.2
206.15694	32.0
207.13264	46.3
207.16707	25.9
209.14883	12.3
211.15076	176.0
211.36754	5.0
213.16571	94.2
215.17725	83.5
215.39581	29.0
215.5406	28.6
215.72954	47.0
217.02701	16.0
217.15962	126.6
217.19298	419.8
217.26376	7.0
218.19664	33.8
219.13869	203.2
219.16992	55.8
219.20854	433.7
219.40804	16.1
220.07562	25.7
221.15395	125.0
223.151	61.1
225.16524	153.8
225.56778	12.1
227.17661	324.3
227.20836	31.4
228.17905	117.2
229.18948	187.3
229.30164	10.0
229.68094	23.0
230.19743	179.6
230.88622	201.2
231.20946	780.2
231.27597	13.6
232.17603	82.7
232.20255	82.6
233.23003	20.5
235.16974	122.7
235.20541	13.0
237.16197	67.2
237.49898	17.1
237.75061	40.7
239.17612	112.1
240.18152	83.1
240.23915	10.3
240.81744	87.0
241.15607	90.2
241.19205	697.3
241.26527	18.1
243.17307	86.7
243.20459	171.2
245.15259	23.5
245.22374	328.7
245.72044	17.4
246.34837	35.0
247.24007	60.7
249.18307	46.0
249.22736	47.1
251.19643	60.1
255.16922	63.0
255.20555	175.3
257.21286	104.1
257.9043	19.0
258.18893	41.7
259.16827	98.2
259.20569	379.5
260.18762	31.1
261.18372	18.3
261.22089	14.5
263.20212	30.7
265.2225	60.7
266.15695	104.2
266.95224	113.5
269.18137	429.3
269.22537	148.9
269.81113	9.4
271.16223	99.7
271.20078	78.0
271.24319	91.3
271.78033	14.9
273.17493	24.2
273.22141	536.6
275.20102	190.9
275.26727	176.7
277.21405	389.2
278.21414	82.8
279.22485	178.0
279.92343	51.5
285.18643	100.4
285.25446	176.1
287.20123	285.6
287.23688	134.1
287.27521	131.0
287.65018	33.3
289.21622	89.8
291.22891	646.0
291.28281	25.2
292.22815	119.1
293.03928	48.0
293.2269	30.0
295.23798	232.0
295.27335	20.0
296.23108	85.5
297.21902	37.9
297.25821	997.9
298.26132	103.9
300.83978	71.7
301.21027	131.3
301.28464	6.1
303.26794	24.3
305.24585	54.1
311.23541	72.5
311.27487	479.6
313.24768	296.6
313.28784	119.0
314.01401	13.0
314.93213	95.4
315.26978	658.0
315.3403	7.0
315.80511	80.6
315.83585	27.8
320.17636	68.5
321.25299	57.1
327.25815	18.0
327.34204	74.9
328.93369	31.9
329.28693	134.0
331.26263	999.7
333.27841	503.5
333.34634	9.1
333.59201	24.3
335.00778	23.6
335.15637	89.0
339.26907	250.6
339.31372	41.0
339.50711	27.6
339.72629	16.2
340.28143	159.3
347.29749	70.1
357.19864	216.0
357.27832	2376.2
357.75662	14.2
357.94104	38.1
358.28525	107.8
359.15247	5.1
360.10889	94.1
373.36462	24.7
375.16663	87.9
375.19803	58.1
375.29269	375.9
375.32645	159.6
375.36441	175.0
375.69131	47.6
376.11868	59.3
376.16943	28.7
376.19617	27.8
376.28891	174.4
376.31039	150.0
376.35779	112.7
480.6546	13.6
503.97635	6.2
996.09247	55.7
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GUP
PEPMASS=375.289454
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -60.021; sirius atomic difference: -2C, -4H, -2O; buddy atomic difference: -2C, -4H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GUP
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GUP
SCANS=588
ADDUCT=[M+H]+
EXACTMASS=374.282154142253
FORMULA=N/A
SPLASH=splash10-0a6s-3896000000-abbc90dd25969a216921
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
43.05464	914.3
44.04855	19.5
45.03384	229.9
45.05882	7.2
55.017	53.5
55.0549	421.6
57.03295	113.8
57.07076	889.4
57.32855	17.8
62.06012	625.0
62.0835	25.6
67.05434	823.6
69.07005	638.6
69.51214	23.0
69.59193	30.0
71.0853	855.8
71.11077	15.7
79.05229	183.3
81.06933	537.1
81.20589	27.2
82.96309	15.4
83.04946	32.2
83.08535	515.3
85.06426	540.3
85.10069	285.9
91.05266	188.6
93.06927	781.4
94.0695	18.0
95.08536	1856.4
95.12209	23.7
95.69887	37.1
97.06486	773.0
97.10192	134.2
97.55848	36.4
99.0418	85.4
99.08015	726.3
99.52959	13.0
101.0567	171.9
103.05036	39.3
105.06902	824.0
106.07345	199.0
107.08452	546.5
108.61871	54.4
108.98292	69.0
109.06493	202.6
109.10143	382.1
109.21173	17.1
111.08119	307.8
111.11459	147.9
111.1877	26.0
117.06862	450.7
119.08579	706.4
119.13104	14.2
119.18371	8.0
121.06483	35.9
121.09946	826.1
121.14693	31.2
123.07994	60.0
123.11668	448.9
125.09572	159.5
127.07433	84.1
131.08511	285.0
132.09546	74.5
133.06665	67.4
133.10226	361.9
133.28165	12.6
135.07922	145.5
135.11697	770.6
135.41135	34.1
137.09413	129.9
137.13094	341.3
139.07747	194.5
139.11476	7.0
141.08652	25.0
141.12773	43.2
143.08414	291.0
144.0921	128.4
145.10197	576.5
145.42755	17.0
147.07877	123.6
147.11649	1486.8
148.11629	66.5
149.09543	248.6
149.13153	1028.6
151.07643	136.4
151.11092	159.8
151.14847	84.0
153.12624	447.0
153.38411	6.0
155.0853	89.2
156.99274	10.1
157.06325	65.8
157.10176	508.6
157.15401	9.0
157.26749	9.4
157.43851	72.9
158.10147	33.1
159.07806	35.6
159.11729	687.0
159.16138	26.3
159.19994	19.1
161.09706	260.1
161.13252	1852.9
161.18353	27.3
161.19916	11.0
161.26225	74.1
162.13715	113.1
163.07256	218.0
163.11247	296.1
163.14693	891.7
165.12607	70.1
167.08771	97.5
167.10544	150.6
167.14142	334.4
167.18823	15.0
167.20618	6.0
169.09863	189.7
171.11768	1090.1
171.1689	31.0
173.13188	671.1
173.1761	28.1
173.19429	14.0
173.65823	20.7
175.07491	215.5
175.11043	280.4
175.14825	1336.6
176.15625	72.9
177.12027	31.3
177.16055	193.2
178.16743	21.4
179.04874	262.8
179.10431	227.3
179.14165	217.9
179.18335	107.3
181.10077	254.7
181.11899	628.6
181.15543	149.0
182.16782	31.2
183.11348	98.1
184.06938	176.5
184.99115	233.7
185.03017	15.3
185.0936	239.3
185.13281	894.1
185.1879	7.1
185.34105	37.5
186.13634	72.0
187.11145	110.5
187.14873	923.2
188.15585	43.5
188.24422	27.1
188.25864	12.0
188.42088	25.0
189.08992	214.2
189.12563	311.0
189.16237	355.1
189.2988	35.4
190.12866	66.1
190.16603	99.9
191.14153	621.8
191.17841	482.8
191.9949	30.8
192.02779	6.2
192.05658	10.0
192.17816	81.2
192.35495	25.8
193.12161	356.8
193.15614	73.6
195.11646	204.3
195.74687	76.8
197.12814	225.0
197.1722	7.5
199.11151	123.1
199.1478	656.0
199.2049	10.3
201.16408	276.6
201.20403	13.4
203.10307	120.1
203.1425	268.1
203.17358	153.6
205.06017	160.2
205.1225	355.1
205.15314	321.7
205.19225	246.1
207.13652	287.3
207.17389	268.9
207.2124	130.3
209.13409	90.2
209.15379	70.0
209.31656	10.0
209.36592	10.3
210.83205	59.4
211.14671	141.3
211.16562	51.0
213.16136	346.1
213.54199	15.3
215.15273	158.1
215.17444	331.5
217.15656	751.8
217.19609	611.3
217.25206	25.6
219.13792	312.1
219.17606	70.7
219.21107	123.8
221.0979	120.4
221.15176	903.0
223.15131	152.7
223.17081	209.3
224.15436	36.4
225.16278	154.8
226.16341	56.0
227.1432	246.1
227.17966	1866.5
227.26817	6.0
227.54543	37.6
227.61993	32.8
228.18405	55.3
229.15941	40.7
229.19304	434.5
229.33797	30.1
229.63992	14.0
231.13667	105.4
231.17422	337.9
231.20996	2466.7
231.45511	41.4
232.2123	31.7
233.12807	25.4
233.15327	129.6
233.18987	131.0
233.2238	165.6
235.12537	40.1
235.16219	73.2
237.12927	6.1
237.16147	104.0
237.79913	51.0
238.42949	7.9
239.17667	660.6
239.85883	78.5
241.15581	530.3
241.1954	1016.0
241.39951	75.0
241.52037	63.6
241.78944	10.0
243.04604	22.3
243.1711	120.7
243.21193	225.8
244.21236	76.1
245.15327	48.5
245.18488	371.4
245.22577	1029.2
245.77011	42.0
246.18884	19.8
247.16678	146.3
247.20549	105.2
247.23848	183.2
249.21678	126.1
249.27634	5.0
251.17967	46.8
251.20723	49.0
253.19843	98.8
255.15625	92.0
255.17714	115.7
255.20923	474.8
255.4767	11.4
255.51367	40.2
255.72646	33.6
255.86847	53.2
256.26547	37.7
257.19067	93.8
257.23874	92.8
259.13522	92.4
259.16833	84.1
259.20505	509.8
261.18085	118.6
261.21307	95.2
261.91815	22.5
262.18832	7.1
263.19748	331.0
265.1741	77.6
265.21112	165.5
265.24869	15.3
266.18784	120.5
266.22583	8.6
266.44571	18.8
267.32941	24.8
268.21954	10.1
269.18884	194.2
269.22678	137.1
269.7652	24.0
270.19067	217.3
270.23941	15.0
270.26807	8.0
271.20273	76.6
271.24152	188.1
273.17438	40.8
273.22122	1008.0
273.51312	68.2
273.69193	11.3
274.24103	47.3
274.32742	63.1
275.20157	210.1
275.23016	69.0
275.37729	5.4
276.16922	27.2
276.65057	42.7
277.21628	592.9
277.53128	21.9
277.64716	63.7
279.2027	80.4
279.23306	364.4
283.20413	474.1
283.24158	198.7
284.20792	79.8
285.22552	50.0
286.19269	44.7
286.60785	49.8
287.19687	206.0
287.27621	423.8
289.20944	10.5
291.2319	2334.4
291.29443	32.2
291.8168	30.2
292.21539	40.5
294.20834	115.4
294.2438	12.6
295.24139	646.4
295.31467	25.2
295.53583	31.4
296.25494	50.2
296.89386	26.1
297.25797	2811.2
297.34219	9.6
297.69998	12.0
297.82397	23.5
298.25656	123.1
298.44241	20.0
300.12091	30.2
301.17426	94.6
301.21844	240.1
301.28149	43.3
302.22186	112.0
302.29553	47.6
303.8981	78.0
304.20859	42.9
305.24734	56.3
307.11566	154.6
309.21811	13.6
311.23553	176.0
311.27277	352.2
311.77551	22.2
313.25421	1073.6
315.23886	278.6
315.2674	2759.7
315.64908	14.1
315.90244	12.0
316.267	30.3
319.25583	21.8
321.25897	173.0
321.30267	6.0
322.26334	22.0
329.21109	90.1
329.28281	790.1
330.2869	271.0
331.19464	184.8
331.26151	1336.8
331.68289	24.5
332.26416	62.0
333.27808	889.4
333.36282	6.2
334.06409	44.5
334.27438	143.5
339.18552	25.0
339.23325	135.8
339.26828	2071.9
339.41092	23.3
339.55069	42.3
340.18536	24.3
340.26816	301.6
340.36066	8.2
341.44373	36.1
345.16949	164.5
347.29379	465.3
348.74158	9.8
356.86911	35.0
357.27805	5582.4
357.47375	9.2
357.51959	37.1
357.58069	30.0
357.77631	49.1
358.01193	36.4
358.17773	42.0
358.27957	315.5
375.10071	60.7
375.19629	60.4
375.29013	1904.3
375.32007	810.0
375.37094	125.0
375.45999	54.0
375.54004	9.3
375.61032	19.3
375.90115	89.5
375.96329	11.6
376.31866	382.6
404.11884	73.6
429.69296	38.3
435.6243	15.1
468.25101	20.3
566.18695	34.4
633.60278	22.7
778.81238	13.0
791.61676	24.3
860.25037	9.3
1070.89185	13.4
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GUQ
PEPMASS=375.289638
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -60.0209; sirius atomic difference: -2C, -4H, -2O; buddy atomic difference: -2C, -4H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GUQ
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GUQ
SCANS=589
ADDUCT=[M+H]+
EXACTMASS=374.28233797433
FORMULA=N/A
SPLASH=splash10-0a7m-2795000000-24ba01d723a8e0f2569d
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
41.03848	222.4
41.06239	6.1
43.05456	728.2
43.07794	14.1
44.04886	142.6
55.01762	162.0
55.05456	1198.1
55.08155	12.1
57.07025	335.6
57.27036	9.0
57.74508	25.4
62.06004	592.5
62.08694	15.8
67.05401	450.0
67.09646	6.0
67.30239	29.1
67.31781	11.7
68.83956	27.8
69.0329	188.9
69.06896	860.9
69.10335	10.1
71.04964	770.2
71.08564	550.5
71.27636	19.3
77.03716	200.4
77.4306	13.3
79.0544	602.4
79.07948	25.0
81.03126	171.4
81.06981	1336.3
81.10549	13.2
81.2841	12.2
81.67149	22.1
83.04971	101.2
83.08434	289.0
83.44938	80.3
84.08921	58.3
85.06312	804.6
85.10106	556.1
91.0537	953.8
91.09402	17.0
93.06955	986.9
94.07143	59.0
95.04738	144.9
95.08568	1329.4
95.21954	19.0
97.06409	359.8
97.1002	313.6
97.1328	6.1
97.46648	24.5
99.08034	1052.2
99.11774	12.3
100.98138	75.0
105.06894	1086.9
105.09842	41.3
105.32903	10.3
105.38873	15.8
105.40262	19.4
107.04728	432.7
107.08509	770.0
109.06356	542.1
109.10104	861.2
109.40475	76.8
109.45152	23.3
109.68073	9.1
111.04353	19.5
111.07916	149.9
111.11768	254.4
111.15358	6.2
113.05901	207.8
117.06987	1035.9
117.16479	29.2
119.08532	1544.5
121.06355	133.0
121.09962	494.9
121.13906	17.5
123.04109	5.0
123.07668	149.2
123.11658	427.4
123.16097	6.0
125.05922	74.1
125.09312	358.6
125.13194	277.9
125.18607	14.2
125.25359	24.9
127.10696	164.0
129.0683	529.8
131.08488	537.0
133.06519	77.6
133.1004	568.4
135.08177	285.2
135.11763	568.5
135.55685	35.1
137.05861	223.8
137.13217	453.6
139.07625	136.9
139.11105	93.9
141.12845	202.6
142.0768	85.0
143.0844	99.2
145.1006	726.3
146.10364	181.8
146.13271	9.0
147.08003	89.1
147.11649	1111.0
147.17291	8.1
147.45993	26.0
147.9798	34.7
148.52995	263.1
148.59244	8.1
149.02303	118.9
149.05768	149.6
149.09299	274.0
149.13167	474.1
150.1237	114.1
151.07574	246.1
151.1088	250.3
151.146	233.7
151.41342	21.1
151.45084	22.6
151.55034	14.0
151.73148	43.4
153.09023	75.9
153.12453	241.4
155.1057	58.3
155.14612	39.0
157.10197	757.0
159.11623	717.2
159.16095	19.0
161.05724	76.2
161.09685	148.3
161.13171	2415.3
161.33585	57.1
161.42722	27.4
162.13451	164.8
162.16362	14.1
162.94897	94.4
163.07202	109.0
163.14775	816.1
163.39189	40.1
165.12643	88.9
165.16425	200.9
167.08241	74.9
167.1046	128.3
169.10162	583.8
170.10561	92.9
171.11572	1145.2
171.28171	17.2
173.09534	238.5
173.13168	1469.4
175.10773	111.2
175.14722	1872.4
175.19453	26.2
175.36049	60.3
175.56818	23.0
176.14944	157.0
176.52333	66.5
177.0842	99.8
177.1199	42.4
177.16376	570.0
177.65245	7.0
177.78157	14.4
179.10919	319.9
179.14082	167.4
179.18077	74.2
179.3483	23.1
180.13155	12.2
181.09845	64.3
181.11981	319.9
181.18791	41.0
181.51105	13.0
183.11632	229.4
184.08386	48.0
185.09639	118.7
185.13263	864.1
185.34435	31.4
185.75693	8.0
186.13687	95.9
187.14923	1051.0
188.16284	19.1
188.19049	30.8
189.09082	146.5
189.12704	314.1
189.16299	1155.9
189.22345	15.0
189.47209	6.2
189.75961	80.0
190.12874	18.8
190.16368	31.5
191.09984	54.9
191.14206	351.0
191.18289	96.3
191.42067	16.2
191.57466	41.2
192.89096	18.5
193.1207	644.0
193.15456	168.1
193.1911	118.6
194.07776	56.3
195.11639	350.2
195.13629	667.2
195.43495	49.3
197.0296	178.3
197.13158	195.7
199.14966	1160.5
199.19928	14.4
199.59645	12.2
201.12971	130.3
201.16437	576.0
203.14273	393.0
203.17871	615.0
204.14493	54.1
205.1582	483.8
205.19388	339.4
205.63751	14.2
206.32716	36.0
206.48372	54.4
207.13921	430.1
207.1716	221.5
207.20926	375.9
207.25726	8.2
209.14406	168.1
209.40504	6.0
211.70712	6.4
213.1263	56.6
213.16408	759.7
213.22192	14.0
213.6586	19.1
213.88741	17.0
214.16786	59.3
215.14236	428.0
215.17773	1015.9
215.57414	21.2
216.17529	81.2
217.11681	130.6
217.15826	840.5
217.1935	1270.7
217.53494	10.7
217.70317	28.0
219.13611	263.8
219.21175	710.9
221.02409	49.8
221.15269	953.5
221.22018	25.4
221.31006	17.7
221.5343	13.0
223.14619	384.2
223.1649	234.3
223.2077	58.0
225.01741	73.5
225.16281	657.9
225.22256	11.0
226.17107	160.5
226.21019	8.1
226.70203	23.0
227.14334	79.0
227.17894	2011.0
227.26347	15.8
227.47238	34.0
227.50914	40.2
228.98016	53.4
229.09201	29.7
229.15938	143.0
229.19366	586.5
229.57587	28.7
231.14276	25.4
231.17703	414.7
231.21021	2675.5
231.28021	37.5
231.31198	15.0
231.4613	45.2
231.6405	58.7
231.87907	21.3
231.91002	13.2
232.06689	50.7
232.21271	46.0
232.28093	38.3
233.15105	31.1
233.1897	166.5
233.22441	533.8
233.29428	13.1
234.71339	19.6
235.09467	146.1
235.16948	354.7
235.22684	180.2
235.28523	6.1
238.18976	32.4
239.03064	174.5
239.17807	408.1
239.22841	5.0
239.34009	26.1
240.17853	59.7
241.09212	16.6
241.15866	436.1
241.19374	2292.7
241.91368	24.6
242.20139	188.0
242.4926	11.0
242.66501	10.1
243.13211	11.4
243.17583	280.1
243.20712	303.2
244.21812	7.1
245.15051	458.0
245.18713	358.7
245.22594	1316.3
245.29338	30.0
245.36031	7.0
245.71043	13.3
245.7749	56.1
246.13101	183.7
246.22595	32.4
247.16718	158.2
247.20709	140.4
249.13329	40.1
249.17953	347.0
249.2157	91.0
249.29738	34.1
249.82275	73.0
251.18016	235.1
251.25189	5.3
252.94611	40.0
253.19363	165.0
255.17525	804.0
255.21027	1460.1
255.42638	77.3
255.47444	8.1
257.19189	208.2
257.22849	142.0
259.16849	485.2
259.20477	840.0
259.99106	48.5
260.20978	202.0
261.18195	343.0
261.22171	384.2
261.2778	12.1
263.17856	21.3
263.2005	197.3
264.57629	17.1
265.18869	58.2
265.21487	66.1
265.24884	20.0
265.73065	46.6
265.83777	25.2
266.8996	58.1
269.18646	837.1
269.22812	574.0
269.82199	9.0
269.85626	28.0
271.20737	168.4
272.49603	74.3
273.18387	519.2
273.22	1250.8
273.496	54.0
273.98471	65.1
274.18024	39.8
274.22113	108.1
274.25558	16.2
275.19925	217.7
275.24442	7.0
277.17758	126.0
277.21597	992.2
277.27078	9.0
277.60318	12.2
277.85529	46.0
278.20468	65.9
279.22589	219.8
279.30887	63.9
280.23257	100.9
281.18716	48.0
283.23798	111.5
283.26132	52.5
283.28891	5.1
285.255	76.1
287.19907	364.4
287.2684	275.6
287.40744	7.2
287.49097	8.3
288.27536	160.0
289.21527	162.1
291.23126	3441.0
291.31345	8.0
291.84055	14.2
292.23019	212.6
293.17859	32.1
295.2413	1025.2
295.29074	43.5
295.31451	6.1
296.2532	17.1
296.30548	8.4
297.25858	4874.2
298.26028	252.2
298.30038	49.2
298.35303	58.4
298.52618	22.7
298.74991	14.0
299.19949	21.0
301.21255	85.2
301.29044	31.3
301.34476	17.2
301.84	44.7
302.54727	29.0
303.22522	37.3
305.16702	94.0
305.2468	164.8
311.24139	34.9
311.27271	1260.3
311.33829	20.2
311.44852	32.1
312.22971	70.4
312.28082	132.7
313.2507	1026.0
313.28336	423.7
313.63159	7.0
313.67499	34.7
314.79816	101.8
314.85834	22.4
315.2341	82.7
315.26773	1760.8
315.35391	15.1
315.37701	8.0
315.55481	14.1
315.69019	33.3
315.7785	15.5
316.26831	322.0
317.16852	25.1
319.26254	60.0
321.25409	414.6
321.44568	24.0
321.49557	11.1
323.22507	26.2
329.20126	100.0
329.2843	914.1
330.17114	29.6
330.28064	210.8
330.35065	6.6
331.26251	1894.0
331.95172	24.8
332.14069	106.5
332.27213	164.0
333.27875	746.8
333.76703	29.4
333.82663	27.5
333.85562	11.3
333.91559	29.1
334.29105	51.0
337.59866	33.5
337.68173	25.0
337.90543	17.0
339.16608	49.2
339.26978	2419.0
339.35168	13.1
340.27396	216.3
347.29346	828.1
347.95688	36.9
348.2446	38.7
348.29144	25.5
355.1662	46.0
357.21747	95.1
357.27896	7706.7
357.55441	47.2
357.58511	36.0
357.60544	23.9
357.73074	64.9
357.81342	8.2
357.93375	20.1
357.99493	9.8
358.06607	22.1
358.12488	50.3
358.28015	323.8
358.54025	32.5
358.5929	63.6
358.7229	22.1
375.24997	223.8
375.28946	2891.9
375.32605	1037.2
375.49347	14.5
375.63937	12.2
375.7356	48.9
375.79666	11.0
375.83606	5.3
376.12753	110.0
376.16962	65.1
376.29245	256.6
376.32065	456.4
376.42084	7.2
376.6803	13.0
385.54645	9.0
388.17981	8.1
389.01654	17.8
407.22516	65.1
424.55371	20.3
439.09286	32.2
489.17026	88.8
523.18695	22.8
544.03992	10.2
561.53174	45.4
570.43616	30.4
700.51514	104.3
809.63257	9.1
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GUR
PEPMASS=375.289998
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -60.0205; sirius atomic difference: -2C, -4H, -2O; buddy atomic difference: -2C, -4H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GUR
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GUR
SCANS=590
ADDUCT=[M+H]+
EXACTMASS=374.282698372396
FORMULA=N/A
SPLASH=splash10-0bwd-2594000000-2a92e8770e1b810ee3db
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
43.0539	263.5
44.53885	18.5
55.05322	149.2
55.07472	7.4
57.0695	437.0
57.10098	5.5
58.07079	30.3
67.05473	138.2
69.06987	297.3
69.09686	5.1
71.08487	268.8
79.05402	180.4
79.08591	5.1
81.07001	453.5
81.10266	23.0
82.07329	43.6
83.08581	457.3
83.1199	11.0
85.06326	285.1
85.10033	160.4
91.0541	115.6
93.15443	25.0
93.33907	9.1
95.08666	131.8
97.09955	18.1
101.04467	26.0
107.04715	51.2
107.13596	12.5
108.04729	9.8
111.08067	225.1
111.12132	11.0
115.07156	84.8
115.95736	82.7
117.07143	256.0
119.08437	254.6
121.10146	111.4
121.12559	5.2
121.97916	16.4
123.07727	93.4
123.11797	264.2
123.67104	31.0
125.13035	250.4
126.68262	35.5
127.07323	267.0
127.11153	94.2
131.08424	455.4
133.09933	306.0
133.14671	6.2
135.07982	62.0
135.11679	127.2
141.9586	64.8
143.08615	206.6
143.12624	18.2
145.09999	457.6
145.15283	9.2
145.27266	37.2
147.07639	83.0
147.11581	217.8
147.14355	10.1
149.05673	35.1
149.09586	100.5
149.12477	37.8
149.54105	25.1
151.11157	123.5
151.14693	41.2
153.12636	75.0
155.1069	15.5
157.09943	90.5
157.25021	27.4
159.11339	43.1
161.13106	519.6
161.4814	5.2
163.10893	69.9
163.15021	26.8
165.16092	129.0
167.10693	95.1
171.11688	164.0
173.10072	42.6
173.13168	205.1
175.10811	26.3
175.1498	443.4
177.16719	159.2
178.09549	21.0
183.11536	216.9
183.15947	12.0
185.13292	191.0
185.99472	42.4
187.1499	134.2
188.00612	11.0
189.1631	203.4
191.10452	170.1
191.13811	145.4
191.30099	21.0
192.34413	20.9
195.1402	70.0
197.13065	138.3
199.11342	25.3
201.1627	194.1
203.14287	209.0
203.17889	90.1
204.18526	37.0
205.15787	470.9
205.65883	24.2
207.13699	79.2
207.17458	62.2
211.14516	181.4
211.16734	185.4
213.12114	38.9
213.16133	562.0
215.17862	146.5
216.98647	77.0
217.15675	118.2
217.19525	181.7
218.0634	20.3
218.19785	45.3
219.20914	80.6
220.89719	93.1
221.14513	69.6
221.18648	34.1
223.1507	27.6
225.16251	105.2
227.17613	95.0
228.17642	28.5
229.16043	17.5
229.1951	421.2
229.88164	21.1
231.13759	76.2
231.17152	61.4
231.20859	441.7
231.55455	8.1
232.2075	58.4
233.22714	200.3
234.231	75.2
235.26976	22.0
237.15642	66.0
239.17574	233.0
241.1571	54.3
241.19804	443.9
243.17842	93.5
243.92128	86.9
245.15089	93.4
245.18675	27.1
245.22141	202.2
245.49733	14.5
247.23425	59.6
250.86795	53.9
251.1806	87.1
252.86952	37.3
253.19098	52.7
255.16814	167.3
255.20825	406.7
255.25655	11.6
257.18851	58.2
257.88763	30.1
259.16815	184.0
259.20612	188.3
261.18469	105.7
261.21558	48.1
262.14374	24.4
263.15991	123.2
263.19708	230.6
263.24847	27.3
265.2117	142.0
265.24539	85.1
265.27795	8.0
269.1955	138.2
269.78854	9.0
270.35434	19.1
271.20224	167.7
271.23288	46.6
273.1806	17.0
273.22046	269.2
275.20648	52.3
275.47751	6.2
276.80212	10.2
277.2236	165.0
279.23651	87.5
281.25183	20.8
281.81494	73.4
283.20767	74.9
286.94318	52.1
286.98819	5.0
287.19806	239.1
288.3363	91.5
291.23199	1078.3
291.84738	15.1
291.93057	16.2
292.01672	31.9
292.23959	30.4
295.237	439.0
296.0524	82.5
296.91293	226.7
297.25598	1057.1
297.66849	16.2
299.18936	84.7
302.21561	21.1
303.88885	120.7
303.95322	8.3
307.8154	68.8
310.25143	158.5
311.27246	124.0
311.33972	55.0
315.19656	37.8
315.26666	561.8
315.94244	41.2
316.89505	118.2
321.25964	36.0
324.89752	25.1
329.28235	478.5
329.35059	10.1
330.27905	24.4
331.1972	237.2
331.26074	944.6
331.39221	6.1
332.26642	58.1
333.27191	188.7
333.40976	6.3
333.79672	45.0
333.87952	85.0
334.15176	22.0
339.10803	71.9
339.26404	262.2
340.50491	17.2
342.94409	29.8
343.22842	192.3
343.30939	5.0
344.27191	80.5
347.29092	124.0
355.04654	22.2
355.23621	148.0
357.27979	1350.4
357.90195	9.1
358.27826	201.3
363.70822	30.2
375.28836	545.8
375.36374	111.3
375.62924	10.1
376.22061	66.4
376.30154	116.0
376.72198	10.3
426.92294	38.0
484.58893	15.4
518.68109	81.5
532.90503	118.2
594.90302	30.7
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GUS
PEPMASS=375.289998
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -60.0205; sirius atomic difference: -2C, -4H, -2O; buddy atomic difference: -2C, -4H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GUS
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GUS
SCANS=591
ADDUCT=[M+H]+
EXACTMASS=374.282698372396
FORMULA=N/A
SPLASH=splash10-0532-2695000000-b1ab1bba6fdc6570a7e5
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
41.03891	101.2
43.0542	10.9
55.01962	61.4
55.05332	65.7
57.06858	179.6
58.06285	68.0
58.96022	159.6
67.05611	101.8
69.01749	130.6
69.07026	113.3
71.08602	120.8
72.08439	159.6
78.98324	127.1
81.07016	373.5
89.06129	207.2
89.10398	6.3
93.06998	260.2
93.107	19.5
95.08532	331.5
97.10062	10.6
99.07946	47.8
106.0874	13.1
107.08312	146.2
111.11357	22.4
119.08658	85.6
121.06094	223.2
121.09971	384.4
121.14894	7.0
123.07704	84.6
123.11728	106.0
130.07802	68.8
133.09904	42.1
135.11688	113.2
137.01489	115.1
137.11655	48.5
139.00081	58.2
141.00017	48.1
141.01645	34.0
145.10039	77.4
146.10658	240.0
146.15422	10.0
147.04688	50.0
147.11688	456.1
149.09666	133.6
149.1322	534.9
152.11218	21.1
159.11453	234.2
159.16165	8.0
161.09418	88.6
161.13019	110.1
161.16032	9.2
161.49138	25.5
162.97089	73.2
163.1485	366.0
165.08908	60.2
165.12381	92.4
167.08209	87.3
167.42204	22.0
170.86421	64.9
173.09019	102.5
173.13188	62.4
175.11234	42.5
175.14565	124.7
177.16255	89.5
179.10513	76.3
185.02365	104.0
185.06622	31.3
185.12787	87.2
186.16667	8.7
187.99277	72.4
191.10503	125.1
193.11919	123.1
195.11336	63.3
196.14665	144.6
196.18494	9.0
197.13356	57.5
199.87624	51.8
201.12383	172.2
201.16057	90.7
201.49249	16.6
203.10413	128.8
203.14825	66.5
203.17775	99.6
205.15506	32.0
207.20784	64.3
212.81807	84.1
213.16246	206.4
215.17946	163.3
217.19626	328.4
217.96507	149.8
219.04018	26.4
219.1842	6.2
221.1552	107.1
225.16145	46.2
226.92972	23.8
227.06775	67.7
227.18095	330.5
227.22179	13.5
229.12703	32.0
229.19141	21.0
231.1382	96.0
231.17212	127.3
231.20963	454.4
233.15262	138.4
233.22638	203.1
235.16786	108.6
236.86737	21.4
239.17728	236.8
240.00923	75.0
240.18239	116.5
241.19702	175.2
241.22783	26.0
242.51501	21.1
243.17667	68.1
243.20686	100.8
245.19164	117.7
245.22697	192.8
247.02672	18.2
247.20378	22.9
249.11598	52.8
252.03053	55.4
254.81802	133.3
255.1423	32.7
255.17155	74.5
257.89883	11.0
259.15765	85.8
259.20764	98.0
260.19479	12.9
261.18195	204.5
261.93027	59.9
268.18192	63.3
268.88193	37.2
269.18359	73.0
273.2149	173.3
273.24902	99.8
277.18704	42.1
277.35345	43.9
279.06906	37.8
279.21475	36.5
281.10751	66.8
282.01807	101.6
282.89258	21.7
283.20447	214.3
283.25543	16.4
283.80133	77.2
284.87631	41.2
285.83368	57.4
287.26788	143.1
289.1087	36.4
289.21262	153.6
291.19348	102.5
291.23184	459.3
292.23367	19.0
295.24112	215.3
297.25629	415.1
297.35059	11.0
298.24539	60.3
299.19507	111.1
301.21533	48.5
301.68991	23.2
303.25269	117.5
305.25037	42.0
307.28708	122.4
307.34869	7.5
309.25082	25.9
310.94135	32.6
311.27576	235.4
313.25491	249.9
313.27429	161.8
315.26633	245.7
315.81656	15.0
324.85938	64.4
327.34335	89.3
328.79327	100.2
329.28391	273.5
329.75467	15.1
331.26132	228.2
333.27835	36.8
335.10815	9.3
339.26575	203.0
342.76294	30.1
344.15503	49.0
345.87119	51.0
347.29105	39.0
357.17319	22.4
357.2778	1253.5
357.34753	9.6
357.74371	10.4
358.27277	33.0
375.16202	131.2
375.20749	158.1
375.23749	183.2
375.29004	581.6
375.36484	160.8
375.53729	12.0
375.60684	11.0
375.65842	80.3
375.69315	35.4
376.31644	242.3
376.77597	34.2
441.40729	13.0
447.27893	18.4
485.70416	6.1
520.66333	168.2
551.46429	15.5
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GUT
PEPMASS=375.289937
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -60.0206; sirius atomic difference: -2C, -4H, -2O; buddy atomic difference: -2C, -4H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GUT
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GUT
SCANS=592
ADDUCT=[M+H]+
EXACTMASS=374.28263733724
FORMULA=N/A
SPLASH=splash10-05mk-2795000000-c08c9d630d09c3811706
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
41.03851	234.6
41.05299	31.7
43.05492	630.4
55.05477	351.1
55.0839	6.0
57.07031	55.4
62.00463	59.1
66.7016	47.2
67.05371	473.1
67.18795	28.1
69.07043	513.2
69.10123	19.5
69.35151	15.0
71.08567	378.1
71.18485	22.8
79.05258	149.9
79.40794	8.3
81.06894	219.3
83.04884	143.4
83.08651	444.7
84.95594	67.7
85.06491	177.0
85.09997	7.1
85.28613	33.1
87.0491	141.2
87.07722	6.0
91.05214	92.1
93.07029	524.9
93.48098	57.2
95.04704	15.0
95.08482	668.0
96.73605	32.5
97.06541	121.2
99.04574	95.9
100.03406	171.8
105.06824	250.2
107.04669	185.6
107.08274	524.7
107.12128	14.1
107.68014	17.3
109.05986	93.6
109.09972	131.4
110.10394	28.3
111.04206	112.3
111.11506	133.1
115.078	39.1
117.06937	328.8
119.08577	928.0
119.13766	11.7
121.09882	376.2
122.87964	11.3
123.04069	82.6
123.0798	99.3
123.11697	205.3
123.33873	11.2
125.09457	63.5
125.1328	253.1
125.17618	11.3
126.96869	186.0
127.00048	5.0
129.06998	196.2
131.08621	407.0
133.10086	536.4
133.14371	10.0
135.11623	133.2
137.01804	237.0
137.05768	19.2
139.07599	298.2
141.12521	55.6
143.08083	47.8
145.10344	325.6
145.15244	15.0
147.11723	213.5
149.09561	155.0
149.13254	786.3
149.17618	32.0
150.04881	118.7
150.08182	8.1
150.10065	66.9
151.34555	42.2
153.09006	274.1
153.12651	158.0
155.08337	142.7
156.88989	216.6
156.92656	19.8
156.94083	9.0
157.06317	55.0
157.10197	223.6
159.07555	109.1
159.11606	244.1
161.09537	182.6
161.13301	724.4
161.18173	9.3
162.05292	29.2
163.10951	246.9
163.14839	271.0
163.61482	22.6
163.82396	34.4
164.702	32.1
165.08607	66.3
165.16093	190.2
165.20117	13.2
165.42409	42.3
167.07155	82.2
169.10034	170.0
171.08228	45.6
171.11649	556.0
172.08232	103.4
172.11484	18.7
173.12979	308.8
173.24855	64.6
175.10814	76.1
175.14746	586.6
175.39189	20.5
175.55403	53.4
176.14886	157.0
177.08852	8.4
177.12495	78.1
177.16028	63.5
178.16539	134.7
179.10414	200.6
179.14256	64.8
181.10382	77.5
181.12695	54.8
183.12071	143.3
185.09538	190.1
185.13268	216.0
185.64999	50.5
187.11174	134.4
187.14545	570.8
188.00624	78.0
188.11852	77.2
188.13979	43.1
189.03305	50.8
189.12921	68.6
189.16434	736.5
191.0051	122.2
191.06036	6.0
191.14612	25.7
191.18083	61.5
193.11845	99.2
195.11485	67.0
195.13776	32.5
197.51671	6.0
199.11363	95.0
199.1468	558.5
199.20105	10.2
200.48991	23.4
201.16344	158.8
201.20947	6.0
203.14262	163.1
203.17581	161.1
203.40067	13.0
204.18007	73.0
205.1539	148.9
205.19408	443.3
206.03516	58.1
207.13379	184.6
207.17404	104.7
207.20779	26.9
209.15019	236.4
209.19016	16.5
209.23251	6.1
211.14597	54.6
213.16426	504.4
215.17825	486.8
216.13727	36.7
217.12173	123.1
217.15186	184.0
217.19266	635.1
217.56598	13.1
219.13516	275.6
219.21245	401.2
219.26688	12.1
219.65324	9.1
221.15344	177.2
222.15547	79.2
223.14615	206.8
223.19588	8.0
225.16159	441.0
225.44289	21.9
227.17934	742.5
227.25299	8.0
227.74867	18.5
229.19551	481.8
229.25403	13.6
231.17006	32.0
231.21123	1314.4
231.41069	32.2
233.15274	157.1
233.19333	104.0
233.22424	86.6
234.44937	35.4
235.20593	14.3
235.24411	120.2
236.9117	147.4
237.15668	44.0
238.80357	34.0
239.17613	80.8
240.81226	51.0
241.15775	128.0
241.19547	350.7
243.13835	18.1
243.17412	191.8
243.20772	522.5
243.26833	9.1
245.14986	162.3
245.1862	210.5
245.22603	1213.0
245.42659	18.4
245.72137	8.4
246.02078	11.0
246.06935	78.0
246.22684	95.1
246.78506	36.1
247.23972	143.0
247.2988	5.0
249.19031	121.5
249.90875	24.1
251.11432	89.0
251.17288	74.2
253.15498	101.1
253.1909	55.4
253.52238	6.0
255.17532	20.1
255.2083	456.2
255.54218	11.4
255.83681	24.0
256.2153	82.0
257.18668	195.5
257.22128	73.4
258.18915	62.2
259.16519	164.9
259.20422	499.5
259.26068	6.6
261.18713	202.3
261.22116	114.0
263.17096	109.0
263.19836	108.4
264.04861	85.9
265.06296	29.0
265.18848	33.1
266.19412	112.8
266.2334	8.2
267.06747	169.1
269.18915	303.8
269.22427	124.3
269.96002	56.0
270.20016	175.4
271.20142	38.0
273.21841	303.2
276.6644	16.0
277.21887	278.6
277.36819	6.3
277.73462	10.0
277.83893	13.2
278.06567	22.2
278.21616	36.4
279.22916	181.5
280.94855	21.0
281.80853	57.7
282.78888	17.1
282.90051	72.2
283.20102	64.1
283.24545	91.5
285.25586	173.1
285.95456	23.0
286.89035	15.0
287.19611	259.5
287.27029	205.4
291.12311	52.1
291.23123	803.0
291.29544	5.0
291.36169	47.8
291.52081	263.4
291.58633	20.5
291.69376	52.4
292.23395	53.0
295.24246	276.4
296.10489	30.8
296.14102	10.2
297.25711	1522.4
297.34482	5.2
297.82648	60.8
298.21494	21.1
301.21661	8.3
301.29153	93.0
303.22568	27.2
311.27325	706.1
311.33981	20.2
311.83102	20.8
313.25049	437.5
314.24963	68.5
314.7547	5.1
315.18893	48.2
315.22372	43.2
315.26782	1153.9
315.3349	12.1
315.48926	19.4
315.88297	17.1
317.17285	37.2
321.25037	180.9
321.31531	12.2
322.25018	62.7
324.55328	12.5
325.29398	30.0
325.34808	11.8
327.34152	53.4
329.28308	545.6
331.19205	340.9
331.2645	558.4
331.44946	21.1
332.02823	30.8
332.276	37.5
333.16812	206.2
333.23068	6.1
333.27689	523.6
333.31427	95.3
339.1608	27.3
339.26743	1039.3
339.33124	35.1
339.37238	9.4
340.0015	40.7
343.2536	109.7
345.22842	61.7
347.28769	90.2
348.30109	107.6
357.27829	3126.2
357.73117	11.2
358.28177	193.5
358.49191	36.1
358.90292	31.9
359.3511	24.9
375.14917	25.6
375.21713	134.6
375.28897	953.1
375.3223	360.1
375.36908	50.5
375.69263	68.9
376.31534	130.4
376.79062	102.5
378.09531	106.9
417.22842	19.0
436.95154	68.3
438.89755	97.1
506.3522	30.1
523.22742	29.8
1109.20764	31.6
1158.01819	10.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GUU
PEPMASS=375.289937
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -60.0206; sirius atomic difference: -2C, -4H, -2O; buddy atomic difference: -2C, -4H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GUU
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GUU
SCANS=593
ADDUCT=[M+H]+
EXACTMASS=374.28263733724
FORMULA=N/A
SPLASH=splash10-05r0-4895000000-86857f8e9cb672571fbd
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
57.06752	181.8
57.27034	15.6
57.93633	71.1
62.06039	340.9
67.05448	86.6
69.03291	197.2
69.07093	477.2
69.10638	9.0
71.08611	340.0
79.05283	55.3
81.07048	291.6
82.07093	118.0
83.08616	347.3
83.12886	15.0
84.95867	173.2
85.06431	145.1
85.10067	182.9
87.08109	183.4
93.06837	323.3
95.08517	282.8
96.08639	122.4
96.12469	13.0
97.06409	306.7
97.10057	363.4
97.13532	18.8
97.1484	9.1
99.08092	114.5
105.06887	546.7
107.00678	103.6
107.05188	14.0
107.08577	315.0
109.0634	105.2
109.10061	182.9
109.55478	73.7
111.0811	158.8
113.13145	47.4
117.06963	219.6
117.10664	14.4
119.08469	91.4
120.57057	103.2
121.4075	15.0
125.05988	55.3
125.7511	15.6
127.07597	134.6
127.12041	6.4
129.07274	126.0
131.08577	351.6
133.06079	86.1
133.10104	390.3
133.14642	12.6
135.07912	6.0
135.11531	282.7
136.08638	115.2
137.12993	283.4
137.17717	46.2
139.0742	75.4
139.10683	35.8
143.10614	253.2
145.10146	131.3
146.10374	38.1
147.12274	14.1
147.19724	21.7
149.09535	151.0
149.13365	148.0
151.07582	79.2
151.14493	28.7
152.07808	87.5
153.1218	147.1
155.08244	99.1
161.13095	258.0
162.13376	123.9
163.01994	177.0
163.14568	223.5
163.17906	7.1
165.12521	70.8
167.06552	22.6
167.14249	69.5
169.09818	79.5
169.95755	61.9
171.11534	361.9
171.17303	6.1
173.09914	72.7
173.13113	308.1
173.18288	6.1
173.49217	21.7
175.07141	37.4
175.1132	22.8
175.14781	1270.7
175.31996	19.0
177.12639	35.0
177.16252	125.6
179.01447	5.0
179.08348	18.0
179.18121	33.3
183.11388	271.2
185.09492	78.1
185.1367	48.2
187.14404	7.1
189.16148	139.2
191.09909	70.7
191.14281	119.2
195.11667	29.7
197.13492	66.2
199.14767	91.1
201.04408	65.3
201.12654	63.7
201.1593	42.1
201.59923	9.2
203.10649	59.8
203.14404	62.0
204.0257	42.1
204.08072	8.3
204.14694	106.6
204.18987	10.1
205.19856	182.8
206.1125	20.0
207.1347	210.1
207.18732	7.1
207.21648	58.6
207.56792	18.0
209.12433	32.8
210.15617	8.0
213.02382	45.7
213.16316	371.5
215.89148	29.3
215.9528	59.2
215.96602	21.7
217.15555	79.2
217.19196	93.8
219.16931	97.6
219.20718	266.6
221.15538	229.7
223.1662	74.9
225.16583	420.5
225.22549	16.6
226.16391	62.1
227.13858	52.0
227.17883	599.4
229.15453	15.4
230.88977	24.4
231.17619	158.9
231.21153	281.2
231.73169	11.8
232.20898	207.8
232.63577	73.1
233.15462	53.2
233.19048	54.2
233.22084	143.1
235.16312	44.5
237.22157	21.3
239.17967	213.5
239.21683	12.2
241.15222	18.0
241.19649	195.7
241.81079	149.4
241.94301	29.8
243.17142	134.1
243.44398	15.4
244.08986	23.0
245.14868	37.1
245.17046	34.8
245.22726	279.1
246.86681	17.0
247.24326	110.7
251.17685	100.9
251.20798	10.0
252.08937	49.3
255.20944	115.8
255.4417	6.1
257.19308	154.2
259.16852	84.1
259.20651	195.7
260.1712	37.6
260.68753	8.1
261.11014	60.6
261.1832	86.7
261.21774	362.8
263.20331	8.2
263.51941	40.1
265.20728	161.8
267.20703	28.8
268.18262	60.2
270.89783	22.5
271.20538	25.4
271.24023	76.1
273.1813	81.0
273.21643	174.0
275.19595	101.1
275.23672	157.0
275.56558	19.0
277.21759	254.0
285.26099	206.3
285.31964	10.0
287.2005	58.8
287.26266	191.7
288.28009	44.3
289.46945	73.2
291.06738	126.5
291.19281	42.4
291.2312	733.7
291.48514	7.0
292.12674	35.4
292.53122	55.2
295.24045	151.5
295.435	6.1
295.96103	42.0
297.25693	414.8
297.70044	25.1
297.75284	37.0
298.0589	33.4
298.25888	79.6
299.20096	33.2
302.42734	30.0
303.23215	17.4
305.22159	105.4
305.24496	59.3
311.27182	239.0
311.32126	7.0
313.24924	521.6
314.12717	208.0
314.21188	13.0
315.26736	997.0
315.51999	12.0
315.97937	59.5
316.26831	113.3
316.68854	12.0
319.21231	14.0
319.26187	55.3
321.24725	5.1
328.77408	116.9
328.87122	10.0
329.2822	207.9
331.25964	396.8
331.32782	16.6
332.25302	134.2
333.27759	206.5
333.98373	51.6
334.12006	13.1
335.10605	36.7
339.26752	354.9
340.26285	94.0
343.21402	36.3
347.29718	86.1
357.27963	1523.0
357.6192	16.2
357.92178	12.0
358.03671	10.9
358.28122	210.6
360.67062	14.5
363.09833	18.0
375.17603	91.0
375.28696	269.7
375.3201	246.8
375.36621	214.0
375.72375	33.1
375.99536	33.6
376.24973	29.0
376.31845	150.1
391.13986	27.8
413.16101	56.4
445.90527	14.7
450.98615	6.0
517.23364	31.1
911.31665	12.7
976.38635	11.2
980.72772	161.5
980.81909	16.4
980.90656	6.1
1041.79175	8.0
1120.09851	44.8
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GUV
PEPMASS=375.290061
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -60.0204; sirius atomic difference: -2C, -4H, -2O; buddy atomic difference: -2C, -4H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GUV
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GUV
SCANS=594
ADDUCT=[M+H]+
EXACTMASS=374.28276086077
FORMULA=N/A
SPLASH=splash10-0ar3-3695000000-fafdd24807467a21a568
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
43.01831	167.7
43.05458	440.2
43.08033	22.1
43.3832	30.7
44.04919	33.4
55.05436	527.0
55.08344	15.5
57.03329	180.0
57.07075	635.0
57.09993	10.5
57.31522	14.7
62.15211	14.7
62.42915	27.5
67.05456	1114.2
67.08508	23.1
69.03425	138.3
69.0703	658.8
69.29323	24.1
71.04869	313.9
71.08424	345.4
73.06349	203.1
79.05325	152.5
81.06948	845.9
83.04826	9.3
83.08575	314.9
83.1951	31.4
85.06379	290.6
85.14763	21.1
87.04305	243.3
87.079	8.8
89.48213	50.0
91.05585	234.3
93.07047	250.0
93.10706	38.0
95.04759	30.5
95.08523	829.7
96.0876	15.1
97.06426	274.0
97.10072	919.9
97.13737	29.6
97.50954	33.9
99.04454	84.0
99.07952	314.9
99.1267	5.3
101.05891	90.9
101.09376	66.3
105.06993	752.2
105.11842	11.1
107.04889	416.3
107.08405	475.1
107.89979	20.2
109.10043	454.1
109.13146	8.0
111.07927	45.9
111.11649	273.5
111.16068	7.0
113.09498	167.2
115.04041	87.9
117.07046	60.0
119.0874	314.5
119.45685	37.8
120.27175	18.1
121.06279	126.2
121.10016	347.1
123.08322	100.1
123.11684	141.5
125.05939	131.1
129.06648	374.5
129.11234	5.1
131.0851	504.8
132.09752	69.3
133.06526	86.0
133.09969	470.4
133.89069	24.9
135.11534	378.5
136.08192	172.9
137.05724	229.7
137.0955	24.2
137.1254	167.8
137.1729	5.2
139.07468	182.0
139.10657	146.3
143.08615	315.8
145.10265	208.6
147.07645	95.0
147.11668	431.7
147.16798	17.4
147.37538	39.2
149.09009	65.0
149.13213	623.3
151.07574	51.3
151.11102	208.0
152.15068	47.4
153.12708	233.2
157.09862	343.5
159.11526	176.9
161.0921	152.9
161.13197	1086.4
161.53522	79.5
161.94136	52.1
163.0723	181.2
163.11096	284.6
163.1499	721.1
163.19618	14.2
165.09079	49.0
165.16162	182.1
165.21925	5.2
167.13834	21.1
169.10271	56.0
171.07765	81.3
171.11568	528.6
173.09433	313.5
173.12741	238.2
175.07327	231.9
175.14732	1304.1
175.3376	35.6
176.15359	123.1
177.08688	72.4
177.12372	284.9
177.16194	280.6
179.10304	188.9
179.14247	291.9
179.17184	121.6
181.01456	14.5
183.11726	127.1
184.5163	22.5
185.09486	231.6
185.1268	17.0
186.13649	136.0
186.18344	6.5
187.14743	246.0
187.33115	9.5
188.02788	13.3
188.15707	60.6
189.0889	127.3
189.12791	339.1
189.16318	824.0
190.16489	96.4
190.19092	10.2
191.10475	209.7
191.17255	103.9
191.20152	8.2
193.15155	18.0
194.12421	34.7
195.13527	92.5
197.13605	201.1
199.15097	128.8
200.00768	87.1
201.12669	27.8
201.1627	248.6
203.10751	462.9
203.14165	156.7
203.18112	374.0
205.15503	138.6
205.19386	232.9
205.99174	25.0
206.57611	14.2
207.13519	133.6
207.17032	51.2
207.21077	90.4
207.51193	23.9
207.76239	9.0
209.1554	460.2
211.14841	73.7
211.78041	19.2
213.12723	270.5
213.16133	434.1
213.55263	94.1
213.61336	9.6
215.13509	73.6
215.17755	321.6
217.15623	84.7
217.19574	319.2
217.22649	24.0
218.19795	53.4
219.16972	154.2
219.2151	77.5
220.20972	72.2
221.08224	100.0
221.10971	213.3
221.15451	559.5
221.22575	90.2
222.15358	14.4
223.14633	135.8
225.16217	107.6
225.5251	47.9
227.13974	166.0
227.17844	908.2
227.31731	9.8
229.12451	107.8
229.15926	113.2
229.19353	227.2
230.05492	62.8
230.19603	41.2
231.17482	167.3
231.21088	1398.4
231.56024	29.5
231.62901	43.0
231.67668	36.3
231.82025	54.9
232.01578	50.2
232.18115	56.0
232.21451	146.8
232.90433	20.4
233.15244	107.6
233.18858	136.5
233.22595	297.3
233.29124	9.6
235.07661	34.0
235.20518	97.1
236.17119	22.4
237.15628	42.7
237.80974	17.9
239.17673	166.7
239.79547	15.2
241.15518	49.8
241.19498	959.0
241.26988	35.2
241.61571	17.4
243.17365	220.9
243.20303	80.8
243.64635	43.8
244.63051	18.0
245.14204	11.3
245.19614	280.5
245.22476	709.9
245.50934	67.8
245.97035	9.1
247.06549	96.0
247.14339	56.0
247.19939	72.1
247.65956	11.6
249.177	44.4
249.22224	101.4
250.38591	21.4
251.17834	315.1
251.19536	267.1
251.58241	53.3
251.8904	31.2
252.96317	47.2
253.19113	128.5
253.21284	69.8
253.60429	44.8
254.87482	91.9
255.17551	88.4
255.20786	338.0
255.38342	18.0
255.46288	30.0
257.18756	152.6
257.22415	150.7
257.54816	21.0
257.87869	49.4
259.16858	261.8
259.20544	878.6
259.56812	87.3
261.04568	38.3
261.18658	49.7
261.22049	115.1
263.16333	99.9
263.19626	119.1
267.06702	162.6
268.02548	22.0
269.18875	408.3
269.22662	220.2
271.22046	70.0
272.16971	172.6
273.18378	326.2
273.21933	457.5
273.25076	113.2
273.78314	26.2
274.2225	19.6
274.67215	30.8
275.20197	173.1
275.23645	93.2
275.55252	17.2
276.23444	62.1
277.17886	64.2
277.21469	521.9
277.67126	23.0
279.20709	47.1
279.23248	340.1
281.10461	8.1
283.21024	158.1
285.21805	276.2
285.25858	79.5
287.19876	529.0
287.27313	588.4
288.19788	38.0
288.2338	77.2
289.21451	41.5
291.23148	2462.7
291.95508	14.3
292.2309	52.6
294.93683	170.9
294.98093	8.1
295.24197	812.0
297.22324	32.2
297.25839	1743.9
297.58905	28.1
298.25418	99.2
298.81406	27.1
299.01254	35.1
301.22351	11.0
301.25687	152.3
301.28879	175.5
303.22	69.8
305.10733	18.8
305.25314	39.2
311.22159	32.4
311.27435	740.1
311.34421	14.0
312.23459	24.2
312.27127	74.2
313.25272	322.8
313.29181	51.4
315.23453	50.6
315.26898	1897.6
315.74094	26.8
315.96362	42.8
316.02689	29.8
316.11786	19.2
316.24225	50.3
316.26932	28.9
321.25485	523.9
321.33267	9.1
322.25549	151.1
322.31857	12.0
329.28342	999.7
329.46893	12.1
330.13208	28.9
331.20068	54.0
331.26001	666.5
331.29807	136.9
331.43494	27.1
332.27063	103.3
333.27756	454.4
334.2822	57.6
339.26788	1139.4
339.70349	31.0
339.75439	42.1
340.27371	363.7
340.40262	29.8
343.18567	41.4
347.29184	380.5
347.80185	22.0
355.22803	21.3
357.09381	47.0
357.16406	65.1
357.27701	3814.1
357.86832	16.0
357.95285	41.5
357.99222	21.1
358.28241	238.0
358.34146	50.7
359.05325	17.2
375.21088	140.0
375.28824	1303.1
375.32193	850.3
376.25699	200.1
376.58511	51.0
377.56454	28.1
383.32983	8.2
394.6532	12.1
479.33005	13.0
506.35825	142.3
559.23035	10.3
600.93915	70.2
665.49402	16.3
966.198	40.0
1014.23584	25.4
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GUW
PEPMASS=375.29007
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -60.0204; sirius atomic difference: -2C, -4H, -2O; buddy atomic difference: -2C, -4H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GUW
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GUW
SCANS=595
ADDUCT=[M+H]+
EXACTMASS=374.282769580078
FORMULA=N/A
SPLASH=splash10-0bvj-3896000000-b307234328589704877a
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
43.05475	190.2
43.16856	45.0
44.04994	169.4
44.46778	20.5
55.05392	283.5
55.08881	7.0
57.07018	584.7
57.09945	12.0
59.89321	61.9
62.0595	851.0
67.0543	351.4
67.08221	10.1
69.06985	875.1
71.04792	172.1
71.08526	578.2
71.13031	8.9
78.04092	83.5
79.05169	43.3
81.06946	741.2
81.1152	6.0
81.19007	28.0
81.35616	11.0
82.07264	217.1
83.04961	195.0
83.08578	295.1
83.11624	10.1
85.06523	426.7
85.1021	77.0
87.04346	111.8
87.07726	7.3
93.0694	661.3
93.1105	6.0
95.05136	81.8
95.08418	1058.4
95.4063	36.0
97.06301	155.8
97.10164	125.6
99.04418	115.0
99.08022	146.0
105.06922	401.2
107.08451	348.3
107.12826	9.1
107.5317	22.4
108.09385	74.1
109.05993	31.4
109.10011	489.7
111.07913	86.9
111.11375	269.7
113.05821	125.0
117.07027	500.7
117.14594	5.0
119.0827	141.0
120.08966	36.7
121.04134	144.3
121.06319	194.9
121.10228	612.7
121.13544	16.0
121.46841	30.5
122.06728	82.5
123.07883	323.9
123.11651	945.0
125.09531	169.2
125.13317	112.2
127.0745	105.9
127.11219	64.0
131.04797	63.0
131.08507	229.1
131.11119	13.1
132.0889	52.6
133.10071	209.7
134.09909	57.5
135.07663	140.0
135.11522	918.9
137.09871	104.9
137.13097	527.2
137.56842	46.0
138.85231	38.8
139.11038	22.1
139.14912	95.8
141.12683	54.4
143.08136	115.3
143.85471	24.0
145.09842	609.3
147.04233	52.5
147.11653	593.0
148.53381	216.1
148.56839	36.6
149.09709	181.6
149.13104	266.8
149.17935	8.0
151.14885	220.4
151.19806	10.0
153.08809	231.4
153.12592	113.0
155.21103	16.1
155.35852	12.2
156.10049	37.2
157.10242	155.0
159.44197	19.1
159.55656	23.7
161.09412	102.5
161.13293	1037.6
161.44199	10.5
163.11092	45.4
163.14763	305.0
163.52441	54.5
165.08963	176.5
165.12521	169.5
165.20152	29.6
167.10532	366.8
169.09689	122.1
171.11792	534.4
172.26614	53.3
173.09123	28.4
173.13383	252.5
173.17552	11.1
173.21693	108.0
174.13484	45.6
175.07169	94.2
175.11211	293.3
175.14671	1246.8
175.45752	53.2
177.01938	108.1
177.08734	50.6
177.12436	8.1
177.16415	232.9
177.22156	7.0
177.42532	8.2
177.48555	35.0
177.58817	30.9
179.1075	204.3
179.1458	54.1
181.09634	132.3
183.11409	172.1
185.09512	174.1
185.1291	296.7
185.24994	80.1
187.11079	74.2
187.14957	286.8
189.08464	24.3
189.12288	41.6
189.16321	599.8
190.09026	30.1
191.10583	31.4
191.14435	251.3
191.17586	45.2
191.97746	42.2
193.11752	64.2
195.12135	71.0
195.13666	147.8
197.13074	183.0
199.11015	148.1
199.14726	404.0
199.20097	16.2
201.166	116.3
203.1076	378.1
203.14021	289.0
203.17831	358.6
205.16045	224.4
205.19095	117.7
205.77846	25.4
207.13478	230.7
207.17459	251.0
208.21147	24.4
209.15109	248.7
209.63666	56.9
211.14508	131.0
213.13255	34.0
213.16415	529.1
213.60764	56.1
215.14545	74.0
215.18062	420.8
217.12395	46.3
217.1581	261.1
217.19614	669.9
218.1951	117.3
219.13206	49.1
219.20921	67.0
219.23724	17.4
219.35805	41.2
220.78247	21.2
221.15353	388.3
221.18277	118.7
223.1445	243.4
223.1666	154.7
223.32686	39.1
225.16319	369.1
227.14153	160.4
227.17953	1481.1
227.23628	25.0
229.19501	133.9
231.17572	233.8
231.21043	1649.1
232.63597	21.2
233.14763	135.1
233.22108	330.7
235.16768	101.0
235.78224	11.8
237.16003	63.4
237.53168	17.9
239.17599	353.4
240.1478	30.2
241.1546	349.1
241.19447	602.0
241.6268	54.9
242.19746	112.9
243.03383	13.0
243.17616	75.4
243.20451	69.0
245.15561	30.3
245.18727	202.0
245.22417	590.9
245.30559	5.0
246.18884	45.2
247.09889	58.3
247.23691	314.0
249.18259	238.8
251.18008	104.5
251.20554	19.6
253.19489	20.0
255.20943	396.8
255.73001	27.0
256.20868	36.1
257.19254	15.8
257.24005	14.0
259.17123	157.4
259.20184	404.3
259.24655	23.5
261.22186	120.6
261.90787	6.1
263.20688	47.4
263.23572	76.2
265.20914	22.2
269.18713	350.9
269.22418	86.0
270.75372	12.1
271.20142	92.8
271.24222	132.6
273.16733	115.7
273.18866	125.1
273.22189	594.6
273.49893	67.4
273.54272	5.3
275.19849	254.9
277.17487	21.8
277.21539	313.4
277.5463	33.1
277.58853	24.0
279.23065	50.7
281.09344	66.1
282.79831	22.7
283.19751	65.8
284.21045	121.2
287.19693	167.5
287.2327	46.4
287.27292	253.6
288.26929	27.2
289.21375	22.7
291.23016	523.5
291.42502	36.2
291.53754	41.5
293.23315	87.7
295.23941	534.2
295.31796	5.0
296.24448	65.4
297.17081	137.3
297.20636	13.2
297.25729	1249.8
298.26529	101.6
301.2121	82.1
301.2916	109.9
302.21951	31.0
303.12466	102.2
311.23672	25.0
311.27069	1092.5
311.58392	24.0
311.8295	38.5
313.25476	947.9
315.26755	1318.2
315.84622	22.0
316.40887	10.2
319.19983	91.4
321.21497	76.6
321.25833	160.2
321.38934	9.0
329.28247	745.6
329.82916	21.5
329.94797	16.3
331.26096	970.5
331.29092	212.2
332.26651	122.2
332.32309	9.3
333.07822	11.8
333.15222	160.8
333.20441	11.0
333.27789	655.5
333.73108	36.1
339.22961	24.4
339.26627	1164.8
340.26904	38.0
343.25861	27.8
345.27066	19.1
347.18112	122.1
347.29669	185.0
357.19302	72.8
357.27856	3433.9
357.36789	25.3
357.59143	22.2
357.92691	41.0
358.22958	26.0
358.28333	160.0
375.05508	24.3
375.16077	95.2
375.25287	172.6
375.2868	1007.5
375.32193	571.2
375.52002	9.2
375.58945	9.8
376.31824	944.2
376.39081	43.3
600.63477	22.5
718.86102	17.4
767.88306	30.3
799.9046	27.5
976.28906	14.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GUX
PEPMASS=375.29007
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -60.0204; sirius atomic difference: -2C, -4H, -2O; buddy atomic difference: -2C, -4H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GUX
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GUX
SCANS=596
ADDUCT=[M+H]+
EXACTMASS=374.282769580078
FORMULA=N/A
SPLASH=splash10-0ar1-2795000000-0bc3cb70317a4b786384
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
39.23139	47.1
43.05379	228.7
55.0174	136.8
55.05543	254.8
55.24923	20.0
57.0292	21.3
57.07052	369.6
57.09338	13.8
58.06655	215.1
67.05389	385.8
67.0854	18.0
68.05731	20.3
68.62798	12.0
69.03139	95.1
69.06946	1175.3
69.09637	32.2
71.04803	158.7
71.0863	449.1
71.23205	8.0
71.38181	16.0
71.46704	17.2
74.19131	9.1
75.04204	302.7
75.07176	9.0
79.05297	83.0
81.07034	891.3
81.11306	7.8
83.04988	71.8
83.08439	340.3
85.06534	377.1
85.10018	94.0
91.05382	42.3
93.06888	286.4
93.09766	12.1
93.45782	8.7
95.04863	227.5
95.08592	1174.1
95.50442	41.2
97.06571	46.5
97.1011	214.6
99.08038	274.7
99.85625	36.0
100.08537	97.3
104.10594	184.6
104.13634	10.2
105.06981	513.5
106.51487	69.2
107.00901	72.4
107.04819	177.0
107.08392	144.8
109.06347	37.7
109.1013	457.5
109.16843	8.0
110.10303	143.3
111.0802	320.6
111.1152	75.4
113.09187	120.9
113.1302	138.8
113.17223	8.1
113.98421	112.2
116.05194	171.8
116.09498	7.1
119.0854	428.7
119.12746	8.3
121.06215	140.3
121.10181	874.0
123.11564	90.7
125.09458	6.0
125.13472	210.7
127.07684	92.2
129.07045	108.9
131.08676	95.3
131.2677	23.4
133.06271	16.2
133.1022	531.7
133.14618	11.2
134.14627	29.5
135.08363	135.5
135.11673	163.1
135.59384	12.2
137.01689	50.4
137.13145	283.6
139.06595	32.0
139.108	47.4
139.82211	76.0
141.08919	171.5
143.08485	160.1
145.10112	352.2
147.11404	702.8
148.11588	208.8
148.15678	11.3
149.09456	175.1
149.13255	351.1
151.07349	186.7
151.1082	208.8
151.14326	81.9
153.12701	204.6
154.20392	11.1
155.08612	175.4
155.1062	148.9
157.10219	285.4
159.11607	323.8
160.12384	16.1
161.09666	251.1
161.13322	1315.1
161.40717	33.0
161.4597	30.2
162.13805	131.1
163.14951	562.5
163.20146	6.0
163.72235	19.5
164.1143	179.4
164.1402	24.0
164.16692	9.0
165.08926	277.7
165.14853	8.1
167.10782	248.1
168.17441	17.3
169.10431	86.1
171.0757	205.0
171.11563	802.2
171.18678	13.2
172.25827	20.3
172.99268	67.4
173.09515	199.8
173.13141	217.1
175.07027	16.7
175.11282	311.9
175.14706	1600.9
175.18582	89.0
175.53352	14.2
176.14781	83.2
177.09045	29.6
177.12564	269.1
177.16255	62.1
179.10446	81.7
179.31642	13.1
183.11388	69.4
185.09378	33.7
185.13055	438.2
185.1628	50.1
185.68097	37.4
186.01471	157.1
187.11095	24.4
187.14825	547.5
187.19798	17.0
188.02061	32.4
188.11368	48.4
189.00764	130.0
189.09033	57.7
189.1282	175.2
189.1624	436.0
191.14334	285.9
191.18127	86.0
192.11	41.0
192.95934	24.1
193.09743	127.9
193.1244	249.2
195.11044	136.0
195.13663	342.6
195.20566	5.2
199.10136	32.2
199.1492	328.1
201.12215	160.2
201.16295	436.4
203.10956	190.0
203.14334	235.1
203.1799	432.9
205.12038	16.2
205.15784	503.9
205.19432	131.9
205.38962	17.0
205.74341	7.0
206.16014	50.4
207.11244	27.1
207.13622	340.2
207.17413	224.0
208.08951	44.0
209.07896	68.2
211.14992	30.1
211.21638	19.3
213.12418	241.1
213.16273	240.8
213.20425	9.6
215.14287	165.0
215.17624	738.2
217.12044	199.0
217.15367	236.4
217.19444	858.4
217.25284	18.2
217.63757	10.1
218.19516	31.2
219.21104	281.2
219.85184	25.1
221.04688	123.2
221.15196	860.0
221.19211	97.1
221.21838	46.1
222.80638	80.3
223.14615	141.0
223.16554	292.3
223.24773	25.0
225.16095	11.0
227.14134	143.5
227.17874	658.7
227.24437	12.8
229.15567	278.8
229.19826	156.3
229.23296	22.0
230.88992	63.0
231.13326	52.0
231.17119	156.1
231.21066	1915.9
231.27853	14.2
231.49278	14.6
231.54053	36.0
231.57751	42.4
231.60492	50.9
232.214	104.9
232.25531	11.1
233.22934	436.8
233.29498	11.3
233.5022	19.2
235.1687	490.6
235.21866	22.6
236.96605	17.0
239.18005	128.1
241.15822	320.2
241.1929	758.8
241.7901	20.1
242.19743	225.0
242.26332	13.5
243.10143	258.0
243.13652	125.6
243.18022	47.7
243.20882	146.1
244.21832	78.3
245.14854	86.8
245.19009	134.6
245.22618	466.3
245.60651	12.4
246.18889	65.0
246.22914	39.3
247.16457	162.4
247.20381	274.5
247.23837	173.4
247.53407	53.0
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249.21904	64.9
249.24727	11.7
251.17633	44.3
252.84207	12.4
253.19191	112.9
253.3981	12.2
254.09613	6.6
255.20877	211.3
257.18478	25.0
257.2312	47.9
259.16644	147.4
259.20416	616.8
259.48764	29.8
259.71671	12.1
260.2059	33.0
261.11133	163.1
261.18756	63.5
261.21765	32.3
263.19806	360.4
265.19235	34.2
267.20609	47.7
269.19092	322.0
269.21997	253.1
269.58215	11.7
270.98965	43.0
271.20724	16.1
273.13174	36.8
273.18201	243.2
273.21878	350.6
274.08435	38.5
275.20261	141.0
277.12073	25.2
277.16055	119.3
277.21716	729.0
277.64938	70.2
279.22244	63.0
280.23108	208.3
280.30804	11.0
282.20346	32.2
283.20065	82.9
283.23843	18.0
285.25745	411.1
285.33167	15.0
287.20099	323.2
287.27237	266.2
287.8118	59.8
287.83749	29.6
288.20157	77.3
288.24203	6.0
289.18134	16.0
289.20978	212.4
289.24506	64.1
291.23242	1052.9
291.31393	10.2
292.2348	52.2
292.27893	29.1
292.37073	41.1
293.5979	99.4
293.7941	190.1
295.24249	400.6
295.6424	38.0
296.20905	133.7
297.22073	177.6
297.25912	1912.1
297.34476	23.4
298.25259	160.9
299.08276	34.2
301.13577	66.2
301.20749	46.4
303.23108	92.5
304.26895	134.9
304.32574	11.2
311.27509	246.2
311.87399	26.2
313.24954	200.4
313.9101	13.1
315.26944	1498.6
315.35284	8.1
316.16199	10.1
316.26831	154.3
317.0361	83.0
317.25223	9.1
318.47986	45.2
321.21011	20.1
321.26648	130.0
321.28464	130.1
321.30841	31.8
321.46039	30.9
322.28546	73.9
325.20767	100.6
325.25525	8.0
327.34079	23.0
329.24234	111.7
329.28299	757.8
329.3833	15.7
329.62869	17.0
329.68576	26.1
330.99225	119.7
331.19116	71.9
331.26266	1001.3
332.1048	72.4
333.13254	217.8
333.20554	8.2
333.27676	322.9
334.28546	17.0
339.26688	1737.3
339.62219	26.6
340.08377	11.0
340.26642	196.3
340.33392	14.1
345.23358	56.3
347.15668	12.2
347.25378	93.2
347.29388	351.9
356.10196	22.3
357.27838	4408.0
357.48169	24.1
357.54111	59.4
357.5943	5.1
357.68991	32.2
358.28214	219.5
358.63956	38.0
359.25275	34.7
359.28656	234.7
359.3584	13.5
364.40073	20.7
375.24643	92.5
375.29147	1469.1
375.36087	180.0
375.59619	12.5
375.87912	40.6
375.987	30.6
376.10461	30.6
376.23187	89.2
376.31897	52.9
376.61035	18.8
378.73007	47.0
406.14102	7.6
419.23587	73.4
419.27682	15.0
430.75803	14.3
498.88724	8.9
653.13214	47.2
837.80463	40.3
889.54877	45.0
1005.8418	27.1
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GUY
PEPMASS=375.290363
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -60.0201; sirius atomic difference: -2C, -4H, -2O; buddy atomic difference: -2C, -4H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GUY
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GUY
SCANS=597
ADDUCT=[M+H]+
EXACTMASS=374.283063311768
FORMULA=N/A
SPLASH=splash10-0a7i-3796000000-86d895c6db87bd9603cf
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
25.72446	221.1
25.7347	28.0
43.05491	701.0
55.0172	92.1
55.0548	328.7
55.08101	12.1
57.07076	407.3
62.06054	153.9
67.0548	354.1
67.08537	8.0
69.03191	313.6
69.07033	919.3
71.08401	326.6
71.1084	9.0
71.38537	79.0
73.21204	34.0
79.05418	208.9
81.06973	1279.7
82.07191	127.4
83.0851	485.3
83.12231	10.1
85.06445	306.2
85.10014	186.4
85.13477	11.1
86.09674	231.9
86.13966	7.1
91.05376	27.6
91.19753	12.1
93.07015	922.3
93.12379	11.0
93.21107	23.3
95.04729	159.9
95.08549	634.8
95.27035	29.0
96.08821	255.0
97.06403	324.8
97.10002	624.6
99.07985	754.1
99.12721	7.1
99.98066	76.0
105.06931	549.3
107.04865	284.1
107.08357	238.4
109.0644	589.0
109.10129	521.6
109.23679	30.1
109.77914	62.7
111.0802	251.0
117.06983	110.0
119.08526	582.0
119.18424	46.2
121.0625	60.7
121.10022	286.8
121.39159	12.0
123.08036	168.6
123.11479	5.3
123.6163	44.0
125.05788	95.3
125.09382	145.0
128.11383	227.8
128.14861	10.2
128.17552	5.6
129.06992	498.0
129.11235	10.0
131.08472	499.2
133.06174	75.1
133.10014	749.1
133.15402	25.7
133.21838	11.0
135.0777	68.8
135.11627	491.2
135.16655	8.6
136.11588	23.2
137.05859	292.8
137.09398	255.6
137.13344	56.2
138.09201	123.0
138.98553	66.6
139.07222	161.9
139.11015	7.1
139.14798	290.0
139.19154	5.2
139.38512	9.0
142.07649	136.7
145.10081	693.7
145.16924	28.2
147.07869	29.9
147.11589	614.0
147.84505	6.4
148.11537	160.3
149.09305	80.0
149.13101	672.3
149.17436	17.7
149.63104	20.7
151.07567	176.1
151.11201	246.7
151.14528	96.7
152.15353	30.8
153.09087	63.7
153.12515	228.2
155.108	87.4
157.10104	267.5
157.1469	5.4
159.02048	37.3
159.11543	346.5
159.14609	51.4
161.13124	1169.3
161.30014	15.0
161.44615	33.0
161.46803	22.1
163.11215	308.4
163.14615	249.8
163.90312	30.5
165.0909	318.8
165.12297	217.9
167.10571	60.7
167.72278	12.0
169.10051	154.7
171.11757	417.4
173.13179	846.7
173.18948	16.0
175.07381	110.4
175.10947	125.1
175.14746	1579.9
175.73564	73.1
177.08305	14.8
177.12599	129.3
177.16313	98.5
177.26649	67.8
177.8656	76.2
179.10585	146.1
181.09937	69.5
181.11919	135.9
181.14085	21.0
181.15944	7.1
182.00273	30.0
183.11792	173.1
183.15886	8.0
184.98476	12.0
185.13232	458.7
185.65225	23.0
187.14633	663.4
189.09041	109.0
189.12755	96.3
189.1604	365.3
189.2135	5.0
191.14137	308.4
191.17868	206.8
192.02214	41.0
193.11986	418.1
193.53603	40.9
195.09854	93.5
195.13968	213.9
195.65575	20.4
197.12573	126.2
199.14793	541.7
200.13106	184.8
200.18315	13.2
201.01616	77.2
201.03384	27.8
201.15955	82.5
203.14655	92.0
203.17891	551.5
203.2457	14.2
203.30392	7.2
203.4225	61.0
205.1144	42.4
205.15701	74.0
205.19641	384.5
205.46271	117.0
205.74008	18.8
205.88431	11.9
206.01656	66.0
206.16261	43.1
207.13615	47.1
207.21082	51.8
209.15475	124.2
210.1248	11.0
211.02606	144.6
211.15445	47.1
213.12654	272.5
213.16217	1036.0
213.21602	19.0
215.14412	87.8
215.17632	592.0
215.22169	20.0
215.24335	10.1
216.17661	17.1
217.15639	125.7
217.19475	618.7
217.26009	5.1
219.13203	32.9
219.20721	317.5
220.0282	25.0
221.15514	553.3
221.22482	133.6
222.09132	32.7
223.14565	215.0
225.12946	153.9
225.16048	250.8
227.04193	15.0
227.13638	51.6
227.17928	1028.5
227.58725	40.0
229.15857	78.0
229.19145	355.9
231.17453	226.0
231.21179	1456.7
231.3642	20.4
231.60242	8.0
231.69769	17.2
232.21703	242.1
232.274	12.4
233.14651	108.3
233.1886	309.0
233.22267	203.5
233.27162	15.8
233.42659	21.7
234.2251	112.6
235.13142	88.6
235.17039	203.3
235.20589	141.5
239.02347	193.2
239.18132	69.1
240.13672	41.0
241.15515	123.6
241.19481	779.1
243.17316	453.6
245.12009	14.0
245.15399	61.1
245.18919	238.4
245.22502	526.0
245.28209	8.4
245.75887	30.3
246.09045	17.0
246.1284	48.5
246.1609	59.1
247.16631	111.1
247.2045	166.0
247.23849	118.5
247.91817	45.8
249.18314	132.8
250.16733	69.0
251.18378	211.8
253.19078	295.4
255.17018	74.7
255.20992	1046.1
255.26816	20.2
255.62947	24.2
257.18893	309.8
258.23053	60.8
259.17181	403.6
259.20154	648.9
259.69897	58.6
260.20911	55.0
261.11322	67.0
261.186	33.4
261.2153	96.4
263.19852	225.1
265.19608	214.9
267.20914	23.0
269.19028	324.7
271.23645	51.4
272.24509	37.6
273.22159	554.3
274.19284	83.2
274.22226	196.4
275.20013	296.6
275.23685	167.9
275.28119	19.0
277.17542	124.3
277.21469	451.5
278.21133	134.4
279.22864	117.8
279.49188	29.2
283.19925	194.0
283.23807	164.6
285.18588	6.4
285.25647	253.5
285.32391	11.0
286.19223	117.1
286.22458	12.5
286.259	83.4
287.20633	44.2
287.26663	330.0
289.24945	23.0
291.23077	1163.3
292.04779	14.0
292.09561	31.1
295.24295	472.5
295.57657	27.5
297.22751	47.1
297.25674	2026.2
297.33612	9.0
297.42725	51.7
297.51709	46.9
297.55283	11.0
297.88226	32.0
298.25409	152.9
299.69223	42.2
300.10208	47.7
301.21124	28.3
301.25174	109.6
301.2894	45.7
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303.23041	21.1
305.17038	104.3
310.81781	94.4
311.2695	1023.7
312.27451	219.5
313.25189	665.6
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315.22522	85.0
315.26807	2009.6
316.2728	268.0
320.23019	35.0
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321.25601	247.9
329.20642	6.2
329.24857	227.1
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329.56335	21.1
330.08124	23.1
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330.65582	40.2
331.13086	44.1
331.18781	30.3
331.26233	1020.6
331.49774	22.7
332.26718	75.7
333.27753	442.3
333.61023	27.4
337.68832	209.5
339.26947	1497.4
339.35095	9.4
339.54962	89.0
339.79266	19.2
340.1973	39.9
340.26956	187.3
347.19205	68.1
347.25089	71.2
347.28976	202.3
356.98602	25.1
357.18417	80.2
357.27744	4852.2
357.52386	25.2
357.7092	62.0
357.77463	22.2
358.27893	131.0
358.67004	53.0
361.29648	18.8
375.14954	56.4
375.28833	1679.9
375.85635	33.0
375.97119	47.7
376.28793	48.0
376.31992	308.6
376.57132	25.1
461.9588	33.9
709.19556	5.2
714.21454	46.0
1029.10278	51.8
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GUZ
PEPMASS=375.290192
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -60.0203; sirius atomic difference: -2C, -4H, -2O; buddy atomic difference: -2C, -4H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GUZ
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GUZ
SCANS=598
ADDUCT=[M+H]+
EXACTMASS=374.28289165039104
FORMULA=N/A
SPLASH=splash10-057j-2795000000-8f8fd0e97fe79bdc5a0b
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
43.01815	463.3
43.05544	496.9
43.08691	16.9
44.0495	75.2
55.01764	256.7
55.05542	686.5
57.03323	136.6
57.06957	790.3
61.02772	79.0
62.05913	203.1
62.09671	8.0
62.18501	18.2
67.05339	312.0
69.06915	811.7
71.08595	325.8
71.2788	32.3
77.03778	147.2
79.05348	244.9
79.75585	6.4
81.00235	82.2
81.06908	718.5
83.04922	393.4
83.08533	266.4
85.02844	134.1
85.06437	508.2
85.10111	418.8
85.24093	27.2
85.46261	8.0
91.05511	53.2
93.06884	891.9
93.10558	25.8
93.1207	11.1
94.06654	122.2
94.08968	6.0
95.08482	989.6
97.06464	879.8
97.09883	93.1
99.07951	216.4
99.32493	25.1
101.05907	112.9
103.05328	164.5
105.06974	444.0
105.58016	25.9
107.04713	153.1
107.08521	506.1
107.13197	5.0
109.0639	145.8
109.10054	861.2
109.13896	11.0
109.33524	40.0
109.645	28.5
111.08096	340.0
111.11669	216.1
111.71892	33.3
113.09411	112.2
115.11102	16.2
117.06909	288.2
119.01434	99.7
119.0854	1090.0
119.55246	58.8
121.06783	28.4
121.10153	660.0
122.93407	28.0
123.03791	101.2
123.11648	528.7
124.96274	110.1
125.05949	245.0
125.12918	215.0
127.07022	71.8
127.11297	63.0
129.06897	16.3
130.60661	19.0
131.08522	228.6
131.1198	10.0
133.06488	117.7
133.10223	702.8
133.15038	8.1
135.07976	100.3
135.1149	104.1
135.13791	35.3
135.17714	7.0
135.3192	70.4
137.05995	30.4
137.13075	242.7
137.30823	5.3
137.45432	23.1
138.13765	261.4
138.1861	7.6
138.81125	25.0
139.10881	122.8
141.06689	55.2
143.08562	92.0
145.06628	113.6
145.10114	773.0
145.14249	42.0
147.07742	256.3
147.11609	644.3
147.20261	25.0
148.11609	122.1
149.06197	72.0
149.0956	38.9
149.13219	977.9
149.50244	11.2
150.13641	166.8
151.07494	154.2
151.10976	49.0
151.14719	62.8
153.08913	100.6
153.13002	78.0
153.16258	22.0
153.29349	11.2
155.08194	128.6
157.02831	97.9
157.10204	407.1
159.11517	356.1
159.16222	13.6
161.09499	56.7
161.1324	1346.6
161.19011	9.0
163.07191	268.5
163.10902	151.0
163.14713	665.3
163.19197	11.0
163.34077	15.6
165.08989	49.1
165.13052	65.3
165.16116	277.6
167.00339	48.0
167.10782	43.8
169.10194	586.3
171.11639	745.8
171.15813	5.2
172.12102	95.3
173.09819	22.0
173.13051	455.2
173.42578	15.3
175.07382	12.3
175.11099	399.2
175.14775	1792.8
175.73225	18.0
176.10838	25.6
177.08884	82.8
177.12717	97.6
177.16266	421.2
177.21935	7.8
178.22792	75.1
179.10155	22.2
179.17622	60.4
181.12706	22.1
183.11755	458.2
183.78885	31.6
185.09496	232.8
185.13141	481.1
185.18401	8.0
185.54796	8.3
185.91573	21.1
186.80585	26.2
187.10632	90.9
187.15004	511.8
189.12704	637.0
189.16153	830.9
189.54422	39.7
189.56396	51.5
189.63434	74.6
189.65417	53.0
190.90677	33.3
191.13994	136.9
191.18181	225.2
191.69981	11.0
192.01291	22.4
193.12302	259.2
195.13773	39.4
197.15129	100.4
198.43129	19.3
199.10548	156.5
199.14856	440.3
199.39766	29.2
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201.19856	10.3
203.09854	88.9
203.13924	507.5
203.17776	199.3
205.15913	990.5
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206.04187	120.0
207.09254	224.5
207.13625	490.0
207.17221	121.9
207.21204	107.3
207.24312	10.1
208.21405	37.1
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209.15526	242.3
209.18596	196.7
213.16132	386.1
213.46532	25.1
214.16722	16.6
215.14505	50.4
215.18015	218.4
215.24232	5.0
217.15494	122.0
217.1965	540.1
218.13477	31.9
219.17227	148.1
219.20988	414.1
221.15504	194.0
221.21507	31.0
222.10724	52.1
223.14548	195.0
223.18709	34.5
224.15468	147.2
225.16374	159.8
225.18552	193.1
225.22258	29.0
227.13794	137.7
227.17882	1273.1
227.23993	15.2
227.39389	34.0
227.53546	30.3
227.98659	32.1
229.16284	21.8
229.19499	685.9
231.14136	115.0
231.17357	83.5
231.21051	2364.3
231.28055	21.2
231.38858	28.5
231.4472	22.4
231.78816	41.7
232.12711	23.1
232.16484	56.7
232.21188	25.2
232.24899	5.0
232.32318	28.0
233.14981	162.9
233.18704	36.4
233.22626	498.3
233.8844	76.7
234.23599	105.6
235.1678	115.0
236.10898	176.6
236.16336	10.8
237.15633	203.0
237.1844	111.5
239.17642	353.3
239.19753	244.0
239.24438	15.0
240.18686	116.2
241.15431	76.0
241.19533	742.0
241.26677	7.4
241.70245	28.3
242.03241	37.9
242.19221	77.9
242.38872	39.4
243.17365	438.4
243.20892	134.2
245.15079	111.1
245.18854	795.9
245.22466	1177.2
246.22394	158.9
247.16811	188.5
247.20703	313.1
247.23912	82.9
247.29221	5.0
249.18929	166.9
249.2218	79.2
249.24252	51.1
251.19975	225.8
253.1918	275.2
253.25595	6.2
255.16747	106.3
255.21074	775.4
255.27007	16.2
255.8246	11.2
257.02744	52.0
257.18634	215.6
257.2226	42.0
257.62363	34.5
258.13251	8.1
258.18427	144.2
258.24426	11.0
259.16507	335.1
259.2045	510.5
259.23792	107.4
259.8414	15.1
260.17621	71.5
261.18314	146.4
261.22104	337.2
261.26013	76.4
263.15625	51.4
263.20093	266.1
264.18942	35.7
265.15927	88.4
265.19156	49.4
265.21417	89.2
268.37286	10.0
269.18823	40.5
269.21735	96.1
269.68475	13.1
271.20596	29.1
271.24265	246.2
272.25644	14.1
272.97858	50.7
273.18121	88.2
273.22147	811.6
273.30734	6.2
273.64566	57.1
274.11285	39.1
274.14609	7.0
275.19675	605.3
275.23337	245.9
275.31042	14.1
275.39661	21.7
277.18353	185.0
277.21552	366.2
278.17432	107.1
278.21884	128.6
279.17618	95.3
279.22824	435.4
279.29825	10.9
282.79849	43.6
283.20612	178.3
283.8696	55.3
283.91052	8.1
285.25562	120.8
287.202	170.3
287.23248	51.8
287.27234	431.1
287.32037	54.7
287.99161	60.0
289.21011	114.5
289.2457	160.6
289.27957	28.0
291.19327	47.0
291.23148	995.3
291.42303	15.8
292.03613	55.5
292.23416	125.4
295.20001	65.1
295.24127	710.8
296.23657	69.3
297.18234	84.4
297.25635	2973.4
298.19559	19.4
298.26105	150.9
300.81104	13.6
301.21838	177.2
301.25339	97.9
301.2872	147.1
301.33246	5.1
304.12186	34.1
304.45541	38.1
305.23557	36.1
310.40701	8.0
311.26941	762.1
311.48657	41.8
312.2728	92.7
312.78946	73.2
313.25369	797.8
313.31735	6.1
314.168	37.4
314.21054	13.0
315.2684	1852.3
315.55597	33.7
315.59283	12.1
316.06561	37.2
316.112	38.0
316.26981	184.9
317.24283	190.1
317.30023	9.1
321.25284	461.0
321.32074	12.0
322.2627	18.0
323.22479	33.1
326.33368	36.1
327.18839	99.1
327.26056	125.3
329.13412	52.1
329.18652	57.0
329.28192	938.6
329.35562	15.1
329.68216	11.8
330.05023	16.3
330.27768	26.5
331.19031	93.6
331.26331	1179.4
331.68863	52.1
332.332	34.4
333.27811	1053.0
333.8833	61.0
335.37845	11.0
339.26596	1556.4
339.33298	7.0
340.26746	62.1
347.29099	244.6
357.11478	53.2
357.27826	4543.2
357.38095	14.2
357.42041	16.2
357.56506	7.0
357.88751	51.0
358.05911	59.5
358.14569	16.2
358.28357	130.0
358.37387	21.2
371.02869	49.9
373.1955	116.3
374.35526	105.1
375.28772	2012.2
375.32501	670.3
375.87045	30.0
376.28519	234.8
376.31281	349.0
617.07666	17.0
641.62488	23.0
685.86218	81.1
802.95593	17.4
808.0517	9.8
850.84058	8.1
854.99457	13.1
936.2229	14.7
963.70624	8.7
986.63269	19.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GV0
PEPMASS=375.290192
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -60.0203; sirius atomic difference: -2C, -4H, -2O; buddy atomic difference: -2C, -4H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GV0
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GV0
SCANS=599
ADDUCT=[M+H]+
EXACTMASS=374.28289165039104
FORMULA=N/A
SPLASH=splash10-0561-5985000000-afe56de4b7b39c596589
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
41.03832	78.9
43.05445	447.3
43.07901	9.1
44.04999	247.8
44.05675	282.5
44.07498	17.1
44.21318	30.1
55.05462	276.5
55.07804	20.2
57.07019	389.8
57.0877	30.6
62.06019	939.0
62.09718	19.1
67.05444	629.5
67.17625	20.3
69.06943	386.0
69.29057	7.3
71.04899	196.5
71.08665	302.2
79.05381	349.6
79.10358	6.4
79.45684	21.5
79.50061	20.2
81.06947	898.6
83.08522	355.8
85.06484	138.4
87.04399	118.8
91.05437	373.9
93.06957	674.8
95.08475	533.2
97.06494	597.2
97.10004	157.2
97.12248	15.1
99.0798	241.5
99.10967	12.1
105.06977	326.4
105.76141	25.0
107.04946	157.2
107.08435	301.9
109.10202	676.2
110.10609	103.6
111.08022	411.2
112.07224	118.0
112.09759	9.1
117.07067	380.1
119.08561	485.5
119.23405	21.8
120.08961	74.3
121.06236	33.1
121.1014	93.8
121.3458	20.2
123.01218	58.2
123.04279	145.7
123.11464	527.2
125.09642	303.1
125.12912	21.1
127.09208	90.2
131.08412	243.1
131.11961	11.3
133.101	349.1
133.14531	13.3
135.11668	189.9
137.09554	243.5
137.13438	293.6
138.12775	40.7
143.08421	107.0
145.10275	398.6
145.28471	15.1
147.11591	245.2
147.14142	64.6
149.09517	78.7
149.13226	796.4
149.18771	9.1
151.07651	55.1
151.10681	92.6
151.14967	180.6
152.31757	11.0
153.12782	144.8
157.10023	461.1
157.22847	30.7
159.09966	10.1
159.1172	13.0
161.09937	45.8
161.13365	403.1
161.20767	20.4
161.64952	28.0
163.11191	117.0
163.15021	415.0
163.20071	8.0
164.0786	157.0
165.08594	75.8
165.1273	341.2
165.17024	7.0
167.04471	97.8
169.09982	365.0
171.11488	537.7
171.16789	23.3
172.12682	89.3
173.09663	98.8
173.13484	80.3
175.11266	93.5
175.14644	597.4
175.66026	16.2
175.89412	16.1
176.14098	49.1
177.12685	116.3
177.16231	94.5
178.0002	56.1
179.16896	10.1
180.10841	77.0
181.10139	88.1
181.12581	67.6
183.4798	61.2
184.07678	15.7
185.09146	87.3
185.13028	389.0
186.03658	19.1
187.14772	298.6
187.19789	6.0
189.1268	56.5
189.16255	553.3
189.20419	10.0
190.09485	73.0
191.14345	109.4
191.17528	46.3
191.21855	41.0
192.14807	64.5
193.1113	206.8
193.19461	216.3
193.72719	23.1
195.11348	38.1
197.14087	67.0
197.58531	24.4
199.10771	101.0
199.1463	394.0
199.19183	11.0
201.16373	454.6
203.14052	289.2
203.17982	70.9
204.04587	195.6
204.14525	38.2
205.11989	86.5
205.16168	389.0
205.19319	246.9
205.23724	19.2
207.04167	34.4
207.13521	138.8
210.16057	46.1
211.14362	152.5
213.16158	503.1
214.16853	141.7
215.14304	36.7
215.17822	749.1
216.17575	226.4
216.23468	11.0
217.16005	81.9
217.19276	87.9
217.22923	50.8
217.52162	13.2
217.54301	50.6
217.5703	39.7
219.13608	6.1
219.16826	18.8
219.20598	125.0
220.51431	215.4
220.58228	7.6
221.1521	96.3
221.99326	75.0
222.15733	52.3
223.16904	187.7
223.20081	116.8
225.1657	39.0
226.17039	57.5
227.179	744.1
227.56467	16.3
227.81311	24.1
229.15694	134.5
229.19441	182.8
231.21233	1065.4
232.03537	21.6
233.18571	89.9
233.22679	231.9
235.16873	72.3
239.14352	156.8
239.17955	88.9
241.15216	121.0
241.19635	125.3
241.87131	24.3
243.16451	44.5
243.20995	115.6
243.53403	40.1
245.15582	158.1
245.18629	69.6
245.2269	508.6
245.66673	32.5
246.7901	69.6
247.19867	73.4
247.24254	50.2
250.18254	51.0
251.1489	23.4
251.17516	32.4
255.20534	162.1
257.22012	28.2
259.20248	166.3
260.24307	121.1
260.32733	9.1
261.25604	82.9
262.00223	56.5
263.19836	52.4
263.62524	9.4
264.19183	171.8
265.21692	104.0
269.22668	134.8
270.19006	51.0
271.20908	104.2
271.23459	97.0
273.18469	63.4
273.22165	148.3
273.2493	45.6
273.61789	31.1
274.15759	33.1
274.18637	43.1
277.21243	100.5
277.25259	19.0
283.20212	104.0
285.85413	22.7
287.19977	132.7
287.27179	235.2
287.89508	71.1
289.21454	49.6
291.22989	864.0
291.56122	21.2
295.19464	50.1
295.23566	88.0
296.25287	19.3
297.18759	33.4
297.21179	59.0
297.25488	894.2
297.37564	14.3
298.22656	102.3
300.18518	21.1
300.29547	21.6
301.21848	157.0
301.25449	116.1
301.28418	36.1
301.98517	57.1
305.23767	81.0
311.22803	21.6
311.27228	387.7
311.55325	46.1
311.94006	29.0
313.25061	301.0
314.25708	121.4
314.96521	25.1
315.26303	673.5
315.38837	10.2
315.84073	42.2
319.26447	180.3
321.25598	160.5
321.33948	6.0
326.96231	27.4
329.28442	641.1
329.86078	48.9
330.16852	70.5
331.26093	349.5
333.25497	147.0
333.28079	204.0
334.16959	16.0
339.07864	230.9
339.14325	8.3
339.19772	6.0
339.23993	185.1
339.26697	383.5
339.75311	38.7
340.27417	86.1
347.29871	133.0
348.29166	119.1
357.24628	112.6
357.27783	1738.8
357.34818	30.1
357.6066	9.7
357.73944	29.2
358.17697	38.6
358.27673	44.5
359.03305	31.2
359.35263	22.1
375.28839	580.3
375.32281	729.5
375.42499	16.2
375.73309	16.0
376.28876	69.0
376.31259	209.5
399.15689	22.0
517.62415	105.8
523.15735	14.3
586.38837	43.6
587.06915	7.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GV1
PEPMASS=375.290314
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -60.0202; sirius atomic difference: -2C, -4H, -2O; buddy atomic difference: -2C, -4H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GV1
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GV1
SCANS=600
ADDUCT=[M+H]+
EXACTMASS=374.283013720703
FORMULA=N/A
SPLASH=splash10-05q9-2595000000-e0204480c402b469eaa9
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
41.03932	139.1
43.0549	282.4
43.19841	34.4
44.05039	102.3
46.06467	129.4
55.05375	378.7
55.08125	11.1
55.33184	9.1
57.06808	61.7
67.05487	149.3
68.05544	121.6
69.07052	695.1
69.44485	58.1
70.0707	71.9
71.04873	91.3
71.08625	421.5
81.07082	114.6
83.08681	303.7
85.062	104.7
85.10038	332.0
91.05465	103.9
93.06834	115.2
95.04725	43.4
95.08511	373.4
95.32108	31.2
96.65379	14.1
97.06452	95.0
97.09959	36.3
99.08051	410.0
105.06717	210.6
107.00932	13.4
107.04945	44.5
107.08546	308.0
109.10317	93.3
111.07681	69.7
111.11707	35.0
111.40756	18.2
114.96606	151.0
114.99572	12.0
117.06609	162.7
117.34994	52.1
119.01433	168.7
119.08457	210.6
120.08523	27.0
121.09723	42.4
121.83003	37.6
125.02042	6.0
125.06017	175.6
125.09568	173.2
127.07167	118.3
129.06895	118.2
131.08362	294.4
132.08667	99.4
133.10149	365.5
135.07162	26.3
135.11504	542.8
137.01907	106.6
137.12906	38.1
139.07751	121.2
141.73593	71.4
145.10071	32.8
146.00269	5.1
147.11465	205.1
147.38657	34.3
148.1212	94.4
149.09557	82.4
149.13347	190.2
149.27742	21.0
151.10947	116.9
151.14757	146.3
153.12927	36.3
156.99373	162.0
157.30669	15.2
157.94919	112.2
158.28116	50.2
159.11559	100.0
161.13112	491.6
161.29636	67.1
161.46916	59.2
161.70444	22.7
163.10905	17.4
163.14667	387.3
165.10368	14.0
167.05812	32.9
169.09819	151.5
171.11603	270.0
172.99072	118.5
173.09827	36.0
173.1257	32.0
175.1131	187.3
175.14806	827.5
175.32886	49.2
176.15427	95.0
176.77501	30.9
177.12975	108.1
177.16298	101.7
185.09856	118.3
185.13318	487.3
185.20789	25.2
187.146	178.9
189.08392	37.4
189.12862	161.1
189.16066	402.0
190.15898	168.6
191.1431	127.0
191.17653	115.9
191.36739	44.0
191.61313	79.3
193.11835	160.4
195.14403	53.5
195.16853	24.1
195.70364	17.1
199.10608	148.8
199.14684	230.6
201.01915	48.0
201.16216	112.6
201.50528	20.8
203.10422	193.7
203.14336	196.4
203.17276	81.8
205.15688	177.5
205.19162	109.4
206.12726	25.0
209.15645	120.1
213.12613	83.9
213.16399	690.1
215.17944	153.3
217.15488	211.4
217.19496	523.2
217.26048	7.2
218.10939	7.0
218.86501	11.1
219.13364	134.9
219.1696	118.3
219.20992	81.0
219.91364	22.8
219.97771	56.1
221.15211	235.5
221.46059	17.0
222.15965	19.1
223.06418	23.0
227.17856	367.4
229.1601	166.3
229.1964	38.0
231.13847	102.2
231.17134	420.3
231.20844	1756.8
233.05588	14.5
233.22589	69.6
234.28426	12.7
235.16658	98.2
239.1806	46.9
240.2364	173.2
241.16269	18.2
241.194	657.4
241.71939	30.9
242.16286	20.2
242.19279	46.0
243.17369	70.0
245.18735	92.3
245.22588	663.7
245.26825	25.0
246.22778	36.4
246.86652	28.2
247.13434	11.0
247.16483	297.0
247.19926	202.9
247.23752	202.6
247.29799	7.0
249.17993	130.3
250.18396	131.1
250.87297	73.0
251.42802	14.5
251.83101	46.9
252.17958	102.6
252.81442	91.8
255.20914	180.8
257.18863	130.0
257.22437	199.9
257.29019	16.0
259.16876	302.1
259.20535	117.8
259.7558	106.2
259.80084	6.0
261.21674	21.8
263.15829	46.9
263.19958	115.6
265.19907	175.0
265.74799	12.3
269.05762	29.7
269.77133	57.4
271.23868	275.3
271.98688	60.4
273.1821	212.3
273.22311	596.7
273.24872	217.5
273.63617	15.7
274.35971	12.2
275.2019	115.4
277.03375	42.9
277.17581	167.8
277.21091	81.9
277.86752	11.4
278.21533	47.0
279.20297	40.2
279.23172	66.0
280.92154	92.6
281.19284	67.1
281.82361	110.3
283.2002	48.0
285.88589	79.4
286.19748	57.5
287.19821	110.5
287.26898	71.6
291.23196	1087.3
291.82034	20.9
291.86411	22.3
295.24124	240.9
295.27737	19.8
296.87708	30.1
297.25595	1229.6
297.35028	8.0
297.82159	26.0
297.94424	21.4
298.25076	65.0
299.12848	32.2
299.5491	23.3
304.89941	22.7
310.89151	17.4
311.2709	473.3
311.50439	12.6
313.25232	557.9
314.17444	21.2
315.16122	85.1
315.23074	88.8
315.2688	1290.9
316.01511	50.6
317.18045	51.3
317.87228	10.7
321.26059	314.1
328.80145	7.0
329.28616	464.3
330.24075	18.0
331.19199	98.1
331.26163	992.4
331.37946	21.2
332.25479	39.8
332.36401	52.2
333.22531	79.0
333.27698	517.8
333.57956	5.0
339.26651	779.6
339.36514	5.0
340.27701	98.3
343.12244	109.5
347.0228	77.8
347.29599	127.8
347.5578	103.1
356.89304	98.9
357.17172	19.0
357.27896	1853.3
357.36243	8.0
357.90659	20.9
358.28143	195.3
358.46103	11.2
360.19373	59.5
375.17078	36.3
375.21609	98.3
375.2876	842.2
375.36383	60.5
376.29523	118.0
376.31824	312.2
478.32138	59.0
569.16827	25.8
664.09375	26.6
915.08691	14.2
991.48883	143.1
1015.19312	36.5
1157.08459	15.1
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GV2
PEPMASS=375.290314
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -60.0202; sirius atomic difference: -2C, -4H, -2O; buddy atomic difference: -2C, -4H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GV2
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GV2
SCANS=601
ADDUCT=[M+H]+
EXACTMASS=374.283013720703
FORMULA=N/A
SPLASH=splash10-00kr-3795000000-440261ff209d1897eac4
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
41.03759	105.2
43.0542	179.0
55.05371	285.3
57.06997	180.4
57.18372	31.1
57.20739	36.1
57.30772	19.1
62.06102	178.0
67.05393	118.0
67.07437	5.0
69.0703	169.2
71.0492	143.6
71.08549	505.8
71.16444	21.2
81.06929	471.8
83.05023	103.8
83.08319	58.3
85.09985	86.0
91.05289	106.8
93.07098	85.3
95.08618	368.8
95.11665	16.2
96.98969	79.4
97.10214	173.3
98.06806	89.4
99.08111	264.3
105.06911	152.0
107.04897	82.3
108.08449	17.1
109.10033	226.7
111.08141	224.6
111.9597	69.7
117.06916	54.1
119.08427	269.9
121.10516	21.3
123.11707	272.7
123.17256	19.1
130.28094	19.2
131.08673	188.4
133.10074	157.2
134.98741	57.6
135.11629	550.6
137.01585	83.6
137.13023	159.2
137.32425	12.0
139.11034	50.1
143.08804	14.8
145.01273	16.3
145.09924	38.0
145.45724	55.4
149.13295	392.9
150.04321	22.2
151.07309	133.7
151.1106	185.7
159.11458	61.8
161.09331	55.1
161.1322	774.0
162.13632	168.6
163.07631	119.4
163.15364	119.4
165.09122	156.3
165.12355	21.0
165.16235	54.7
167.10452	173.5
167.15196	6.0
169.05467	35.0
169.10327	144.9
171.11504	392.7
173.1362	60.0
175.11624	12.7
175.14442	59.7
177.09012	190.8
177.13866	17.1
179.10895	41.6
179.13483	56.3
179.16243	73.8
184.12486	68.3
185.01982	115.0
187.11284	126.0
187.14894	148.0
189.12561	65.3
189.16182	598.6
190.22006	30.0
191.10947	65.4
191.13957	146.9
191.18282	7.1
193.03596	23.1
193.15845	85.1
195.17213	93.5
197.8652	137.5
197.89368	198.1
199.11159	19.7
201.1609	168.2
203.14365	101.4
203.17751	222.1
206.36195	31.2
206.81262	180.0
206.86664	6.0
207.1346	68.7
209.18427	34.3
214.87808	259.1
214.93211	20.0
215.17619	65.1
217.1559	195.0
217.19342	743.9
217.25307	16.1
219.13489	178.8
219.16858	15.1
221.15259	199.3
222.79761	36.1
223.05569	82.0
223.08839	9.0
223.16658	64.1
227.17584	205.8
227.27858	6.0
228.18173	93.0
229.19347	86.4
229.54924	25.0
231.20967	917.4
231.2798	11.4
231.4129	39.1
232.17755	66.7
233.15269	211.7
233.18423	28.3
235.16684	78.1
235.20096	72.0
237.05666	198.5
237.16515	142.0
237.21507	7.1
238.91309	93.0
239.17587	227.9
239.23312	5.0
240.10284	108.4
240.24077	58.5
241.20047	59.0
242.16855	82.2
243.21091	241.8
243.87048	14.4
245.19115	127.5
245.22763	111.6
246.19402	38.8
247.23578	134.9
249.17764	11.0
249.43022	30.4
251.19081	49.2
253.18912	19.5
255.1649	59.8
257.78174	139.1
258.89426	125.0
259.12299	44.4
259.20178	151.0
259.23495	24.0
259.31354	21.3
259.62326	63.5
260.2074	52.8
261.13141	68.2
261.18195	90.4
263.20261	39.0
265.19836	28.3
265.89117	107.2
270.99478	37.0
271.21194	58.3
271.23608	24.5
273.22083	76.4
275.19818	124.5
275.23492	62.8
276.83716	106.0
277.03442	53.1
277.18262	17.8
277.6109	21.9
279.21603	243.0
284.87262	21.6
287.20105	123.5
287.2728	190.2
287.37119	36.3
290.12671	11.1
291.15433	35.0
291.22775	503.8
292.2334	322.6
292.30316	7.2
293.20319	19.7
295.23453	83.9
295.27301	11.0
297.21298	35.9
297.25885	254.6
298.79025	105.2
298.82739	15.2
298.89758	49.2
299.23349	27.4
299.9115	34.6
300.8746	41.7
300.97318	150.9
301.21866	70.0
301.297	37.0
303.18964	52.5
310.88589	53.7
311.00183	33.0
311.27313	382.2
312.27496	64.7
312.8367	74.6
313.0845	253.7
313.25424	188.9
315.26892	648.3
315.35107	9.2
315.93356	37.6
317.246	40.2
321.25623	43.6
329.2843	314.9
331.01987	100.5
331.18872	47.1
331.26248	166.1
332.18988	155.2
333.21887	126.3
333.28079	56.4
333.94235	98.2
334.11957	13.1
335.11282	47.0
335.16425	191.6
339.26578	1001.3
339.32675	8.0
339.37973	8.7
347.16833	44.5
347.29156	151.0
357.2756	888.7
357.63297	13.0
357.76334	5.0
357.86832	25.3
358.12906	55.0
358.28064	80.0
375.21103	24.0
375.24475	32.4
375.30994	401.6
375.63562	13.4
376.31305	334.7
411.0502	16.4
481.76971	114.2
572.6095	44.0
666.55591	17.2
822.08008	14.2
968.00049	17.4
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GV3
PEPMASS=375.290314
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -60.0202; sirius atomic difference: -2C, -4H, -2O; buddy atomic difference: -2C, -4H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GV3
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GV3
SCANS=602
ADDUCT=[M+H]+
EXACTMASS=374.283013720703
FORMULA=N/A
SPLASH=splash10-0a5a-3896000000-e6eb3880693490c480a8
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
43.0545	135.8
46.06496	234.6
46.08216	23.2
46.09153	12.7
55.01815	134.1
55.0542	607.1
55.09679	6.1
55.63249	12.3
57.03428	98.0
57.06897	182.3
57.33774	16.6
59.05011	28.0
62.06037	399.6
62.09196	14.2
67.05424	311.2
69.03365	179.1
69.06895	772.2
69.10255	9.1
71.04852	187.4
72.08024	61.9
78.50256	25.1
79.05228	36.9
81.0696	303.2
81.53537	17.4
81.67695	38.2
83.0467	43.9
83.08548	636.3
84.95674	135.9
85.0271	103.4
85.10128	216.3
91.05196	27.1
91.57368	25.0
93.07085	404.2
93.49064	22.0
95.08574	568.6
95.12292	10.4
95.21995	12.0
97.06566	1048.2
97.11057	9.8
97.4202	39.0
99.04176	227.1
99.08154	294.8
101.05991	157.3
101.09022	9.4
103.05443	65.3
105.06947	481.3
105.30085	32.5
107.08578	263.1
107.41699	28.3
107.47716	7.2
107.58988	11.1
109.06441	123.2
109.10051	756.2
109.13926	8.0
109.39149	17.7
109.99016	58.7
111.07516	59.3
117.06863	348.6
119.08611	719.7
119.15356	12.0
119.34343	34.6
120.02538	30.1
121.09891	564.0
122.97212	25.7
123.07676	74.3
123.11687	49.6
123.20524	43.2
125.09385	152.3
131.08473	276.1
131.12418	12.1
133.10234	740.0
135.08507	53.7
135.11674	1014.8
135.16078	23.0
135.21295	35.9
137.01778	177.2
137.06197	77.6
137.09317	112.7
137.12872	243.1
139.07185	119.9
139.11501	60.0
140.07684	21.1
141.07722	97.8
143.08725	64.2
145.10191	391.0
147.08115	70.4
147.11658	755.4
147.34219	11.0
147.50711	21.0
148.36127	13.1
149.13226	431.9
149.79239	55.4
151.07632	25.2
151.14735	140.6
151.17943	12.1
153.0899	182.0
153.13927	6.0
155.01431	106.9
157.0976	118.0
158.97392	144.3
159.0016	10.1
159.11627	414.1
159.16229	23.3
159.46451	7.0
161.09789	26.0
161.13148	1102.7
161.18762	10.7
161.43942	12.0
162.13681	127.0
163.0735	43.3
163.1111	91.9
163.14883	203.9
163.29918	6.2
163.5764	45.1
167.54666	9.4
169.10005	228.3
171.11517	637.4
171.71727	6.2
172.98932	66.6
173.13251	433.3
173.7569	18.4
175.11142	252.4
175.14839	1348.1
175.2025	12.6
175.70709	36.1
177.09071	103.4
177.12576	136.7
177.16161	154.6
179.01509	93.6
179.10211	72.0
179.14302	283.0
179.20915	6.1
181.12433	181.5
181.17911	6.0
185.09486	84.7
185.13133	255.2
185.17616	7.4
185.68224	23.3
187.00731	162.3
187.11292	90.3
187.14807	295.4
189.12373	80.6
189.16109	258.5
190.74329	18.0
191.10086	33.1
191.14197	405.4
191.17699	83.7
192.97902	62.6
193.12582	95.6
193.87839	55.2
194.10043	19.2
195.11853	57.9
195.13449	52.0
196.87959	103.4
197.12852	106.7
199.11124	231.7
199.1506	611.7
200.03273	103.0
201.09154	104.3
201.16261	459.7
202.00377	16.3
203.13475	38.7
203.17796	177.0
205.15829	225.4
205.19145	255.2
207.11223	34.1
207.1353	262.9
207.17288	77.8
207.21365	173.6
207.80081	46.5
209.14749	156.0
211.14536	126.0
211.16585	61.1
213.12393	104.4
213.16554	422.4
213.27182	27.4
213.63637	10.6
214.15773	40.3
215.17923	344.4
215.23245	7.0
217.12808	233.7
217.16092	120.3
217.19513	406.7
217.28429	30.9
217.43265	46.2
219.13812	87.1
219.18149	67.9
219.21379	91.2
219.90804	40.1
220.0603	94.2
220.11711	11.3
221.12943	90.1
221.15102	237.2
221.87489	20.2
222.15587	202.0
223.17168	58.3
225.15851	177.5
225.58844	7.1
227.14012	20.6
227.17894	365.0
229.15086	84.4
229.17644	209.7
229.19641	335.2
231.106	46.1
231.13338	34.7
231.17439	282.1
231.21173	1340.8
231.26654	22.5
231.52431	48.6
233.18408	28.0
233.22725	247.7
235.16454	202.7
235.23775	48.1
235.56856	13.3
237.16696	295.2
239.18082	362.8
241.15675	145.0
241.19514	647.8
241.2811	7.2
243.1707	25.4
243.2084	87.1
243.61559	5.0
243.84361	19.4
244.17288	120.0
244.2076	54.5
245.15094	97.2
245.18846	199.0
245.22758	694.5
246.03064	70.5
246.22879	103.5
247.17169	87.1
247.23883	182.7
247.64873	16.0
249.11378	20.7
249.18513	189.9
250.18111	94.1
251.18056	87.1
254.20331	48.1
255.173	107.9
255.20969	126.5
255.60863	14.2
255.63641	18.5
255.92271	94.8
256.177	78.3
257.18951	191.3
257.21786	72.0
259.17258	40.0
259.20361	866.4
259.26886	9.2
261.18188	102.3
261.22116	60.0
263.19867	73.4
263.5871	15.0
265.194	230.3
269.22293	84.1
271.23843	82.9
273.17484	9.0
273.22052	342.8
275.20233	265.2
275.51947	17.7
276.13168	20.4
276.2019	44.9
277.21359	542.2
278.20761	137.7
279.23221	496.5
279.28378	18.0
280.43604	36.6
281.86441	31.0
283.20959	222.2
283.84183	115.2
285.25439	70.1
285.4841	37.1
287.23325	253.1
287.27365	425.0
287.63867	15.1
288.09299	32.4
291.08362	103.5
291.23087	1062.3
291.65729	17.1
292.23367	66.1
293.21704	65.3
295.23959	380.1
295.82935	6.1
297.25632	1889.4
298.27527	100.1
300.15924	26.0
300.20578	27.5
301.21356	115.3
301.25351	50.3
301.28528	7.1
302.7085	14.6
303.23209	7.0
307.26614	21.0
311.22885	111.4
311.27069	526.8
311.31876	15.6
311.57919	64.0
311.91675	44.4
312.23541	146.9
312.30191	9.1
312.80966	9.8
313.2543	539.1
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313.58954	20.8
313.83609	57.6
314.25085	197.6
314.80444	91.1
315.26959	1354.5
315.78558	6.1
317.10974	89.2
321.25555	178.1
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321.80945	10.2
329.28152	920.0
329.3634	6.1
329.9118	37.9
330.28177	149.3
330.78305	42.1
331.19559	219.7
331.26273	1034.7
331.29224	363.0
331.34872	70.8
331.65524	6.0
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332.26358	71.6
332.59616	18.6
333.27771	827.7
333.34619	19.0
333.43356	90.0
333.504	20.2
334.18985	42.7
339.26834	638.4
339.89743	27.0
343.01474	61.2
343.0416	16.2
347.26779	104.5
347.29831	303.0
347.34146	29.9
356.83017	47.3
357.18518	12.1
357.2782	3341.2
357.37119	56.9
357.48676	48.1
357.59933	22.4
357.65808	7.2
357.94901	62.5
358.27802	332.0
358.92896	16.1
375.15094	52.0
375.19858	58.1
375.28964	971.0
375.35196	258.2
375.54819	6.2
375.81198	19.0
375.9007	26.3
375.9259	25.1
376.12817	13.3
376.31958	526.8
376.4068	9.8
376.70169	17.5
377.30466	19.6
470.72345	45.9
505.42865	16.0
506.35455	47.2
620.3786	95.8
674.32721	20.5
754.43005	69.8
799.14148	32.2
893.87799	24.0
995.47772	17.6
1082.43262	17.1
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GV4
PEPMASS=375.290363
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -60.0201; sirius atomic difference: -2C, -4H, -2O; buddy atomic difference: -2C, -4H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GV4
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GV4
SCANS=603
ADDUCT=[M+H]+
EXACTMASS=374.283063311768
FORMULA=N/A
SPLASH=splash10-0bvj-5965000000-d45fcf9a239e8d8f85d1
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
43.01893	219.2
43.0538	121.4
44.04847	139.1
44.05817	101.2
55.01683	184.3
55.05439	592.0
55.08432	9.0
57.06904	581.5
57.09862	8.6
57.20716	7.2
62.05973	880.0
62.09437	5.1
67.05394	332.0
67.07928	10.0
67.09351	7.2
67.15905	10.1
69.06983	134.8
71.06148	15.1
71.08494	79.0
79.05424	379.1
81.06953	291.1
82.76108	34.2
83.08445	284.3
85.06358	262.7
85.09876	184.3
87.97855	32.0
91.05313	27.4
93.07088	197.1
93.10534	5.4
93.42614	14.1
95.08511	1507.1
95.12435	31.0
97.06499	509.1
99.08221	46.1
100.53791	31.8
105.06973	316.9
105.09315	18.1
107.08486	323.8
109.06464	78.3
109.10027	530.2
111.07934	416.9
111.11321	36.2
113.06122	80.8
113.39733	10.1
117.06902	125.3
119.08355	525.2
121.10324	227.0
121.39795	29.6
123.04098	61.0
123.11779	439.4
125.06087	166.6
125.09476	180.0
127.07505	96.7
131.06822	99.2
131.08524	182.9
133.02829	136.4
133.05847	135.2
133.09912	379.8
133.14494	9.4
133.31096	44.6
135.07845	53.4
135.1138	93.5
137.09825	164.2
139.39795	13.8
145.10059	405.1
146.35532	18.1
147.11667	489.0
149.0938	67.4
149.13084	389.6
151.14592	50.8
153.09094	114.0
155.10345	107.1
157.10133	511.8
157.12776	48.1
159.11823	93.6
161.09576	299.9
161.13121	570.0
161.18982	7.1
163.1122	139.4
163.14764	63.2
165.0921	141.5
165.12138	41.3
173.13203	238.9
173.16016	20.7
173.18913	5.0
175.11232	106.1
175.14537	415.2
177.16263	362.9
179.10852	65.1
182.09193	24.0
183.11659	57.1
184.0685	111.0
185.09496	237.1
185.13219	162.5
187.10846	102.7
187.14763	220.4
189.12459	139.0
189.16121	251.0
191.17505	65.6
195.11678	110.9
195.13853	102.2
199.10831	93.2
199.14363	161.2
200.16837	44.1
201.1609	624.8
202.16647	21.0
203.09386	66.1
203.14275	106.5
205.15894	83.0
205.19115	131.3
207.13795	43.7
207.17079	134.8
207.64061	8.2
209.12436	34.7
211.16518	78.7
213.16191	274.3
215.14034	129.3
215.18132	59.9
216.35777	67.5
217.15436	33.1
219.13669	39.4
219.21053	53.0
221.15469	96.0
223.11678	184.9
223.16556	35.1
224.15436	64.0
225.08659	36.6
225.16515	56.7
227.17909	293.4
231.17198	90.9
231.21339	105.2
232.21222	32.9
233.18863	77.3
233.22302	186.6
233.57547	24.4
233.79875	17.0
235.1673	25.7
239.1732	13.2
240.17506	90.3
241.19319	258.8
245.18829	96.4
245.22476	339.5
245.93622	7.3
247.1693	62.7
247.19949	90.4
249.07892	73.8
249.1769	127.0
251.20645	27.6
255.17538	170.3
255.21088	202.1
255.24892	9.5
255.60739	25.4
256.20819	17.4
259.20615	138.0
260.10822	10.0
260.20889	36.2
263.19598	92.3
263.30646	20.1
265.18698	63.7
269.19122	75.9
271.18961	94.8
273.21667	92.7
273.2478	120.3
273.46155	33.8
275.26535	109.9
276.22845	21.9
277.21896	319.8
277.25803	24.1
279.23264	186.3
279.25287	88.5
283.23907	18.8
284.84717	79.9
284.88089	6.0
285.26031	120.0
287.26181	66.3
287.31308	5.0
288.27466	32.9
291.2319	623.2
293.245	185.5
296.84601	83.1
297.25406	379.7
298.09799	92.0
301.21729	44.3
301.28635	83.8
302.28793	6.4
303.22449	112.1
309.16357	14.0
311.26447	33.0
312.27469	25.5
315.22195	31.7
315.26767	498.8
315.93857	10.0
317.23267	75.0
319.21689	14.0
319.2666	46.2
321.21494	91.2
321.25058	56.4
329.24838	41.7
329.28461	281.8
329.32706	98.3
331.25998	385.8
331.4729	37.2
332.29565	80.7
333.24304	104.3
333.27789	393.6
339.26331	209.3
339.30609	54.1
340.26672	34.8
344.12103	14.2
347.29858	162.4
348.0878	52.8
356.22452	5.1
357.23593	94.0
357.27844	1023.8
357.35394	139.8
357.57788	37.1
375.15955	120.3
375.17792	91.2
375.24466	246.2
375.289	729.8
375.32584	733.9
375.84241	46.1
375.89047	61.5
376.26215	89.2
376.3172	318.1
376.61209	26.0
377.14542	24.3
377.2403	37.2
377.70618	11.1
378.44324	49.0
440.38278	15.1
445.27945	34.0
543.94983	24.0
674.12769	9.4
916.11145	22.9
1059.04163	13.2
1131.80701	14.1
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GV5
PEPMASS=375.290588
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -60.0199; sirius atomic difference: -2C, -4H, -2O; buddy atomic difference: -2C, -4H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GV5
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GV5
SCANS=604
ADDUCT=[M+H]+
EXACTMASS=374.2832883789061
FORMULA=N/A
SPLASH=splash10-056r-2795000000-72cb653057976b7f8d1f
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
35.99845	5.0
41.0382	71.2
43.05445	325.9
43.0807	6.0
55.01738	300.0
55.05223	162.2
55.10706	78.1
57.06962	323.4
57.09761	6.1
60.08041	106.3
60.28036	26.2
62.06065	45.2
67.05522	135.6
67.84502	34.3
69.07126	249.2
69.10251	7.0
69.14877	13.3
69.39188	9.0
69.44404	13.2
69.50209	25.0
71.04929	185.1
71.08465	407.9
71.10744	19.3
73.04565	160.2
73.08069	8.1
79.05286	207.9
80.05486	102.5
81.06989	531.5
81.25605	16.0
81.37993	55.8
83.04939	188.3
83.08476	205.1
91.05324	178.9
93.0693	286.7
95.08527	667.3
95.14175	6.0
97.06438	221.6
97.1019	289.9
97.12656	10.0
99.08018	218.7
102.05393	125.0
105.06932	187.7
106.07118	163.9
107.08383	168.3
109.06644	44.0
109.10039	657.5
109.1419	13.0
110.24279	48.6
111.11572	15.3
115.03978	270.8
115.08163	11.0
119.05141	115.1
119.08447	557.9
120.08687	228.0
120.12397	17.2
121.10078	580.3
121.34611	33.0
121.37614	33.5
121.49937	18.0
123.04392	189.1
123.08015	90.0
123.11604	329.9
124.11882	250.5
124.16193	15.9
125.02567	53.0
125.12955	73.9
127.05099	171.7
128.19423	43.4
129.07054	298.8
131.08466	44.3
131.2793	27.3
133.06622	164.4
133.09973	501.8
133.13063	14.4
133.33936	33.0
134.96257	34.0
135.11443	395.7
135.16464	12.0
135.20103	19.6
135.3345	25.2
135.77486	26.9
137.05582	21.0
137.09189	43.4
137.13316	341.1
137.17741	9.0
138.27927	19.1
139.0743	104.4
141.05458	215.1
141.0672	196.3
141.09138	31.2
143.01646	148.6
143.08467	47.8
145.09886	120.5
147.0298	24.1
147.07973	374.5
147.11523	376.0
147.54469	6.0
149.0955	39.6
149.13121	380.3
149.16272	19.0
149.1797	12.2
151.07919	109.3
151.11124	41.8
151.14905	157.2
153.12721	92.2
157.10028	190.0
157.98383	60.8
159.1169	256.1
159.17392	5.3
161.09334	42.9
161.13231	1342.0
161.18896	8.4
163.14879	498.8
163.82396	33.3
165.0921	134.4
165.12828	257.3
165.16245	145.7
167.09525	135.0
169.10091	90.0
169.46188	15.1
170.99152	66.8
171.11694	328.7
171.17285	12.2
173.09827	38.7
173.13094	446.5
173.17146	22.1
174.98311	131.3
175.11276	73.1
175.14841	1317.5
175.44418	21.6
175.47327	14.2
177.12677	132.3
177.16205	73.2
178.0325	73.5
178.07021	11.0
179.10326	255.6
179.14319	141.9
181.12378	26.2
183.87242	148.3
185.09201	45.2
185.13138	439.1
185.47319	18.2
186.01302	31.3
187.1467	261.0
187.18048	16.5
189.12605	129.6
189.16473	402.0
189.5251	78.0
190.0571	70.1
191.10429	104.1
191.14516	242.4
191.17699	280.3
191.22873	8.1
193.15224	13.0
194.10553	21.0
195.10974	27.1
195.13768	133.7
195.17496	78.4
197.13165	148.1
198.88594	20.9
199.11357	126.0
199.14735	522.1
201.12627	251.2
201.16338	529.9
202.17101	201.9
203.10452	24.1
203.14093	238.0
203.18185	388.6
203.23413	6.4
203.9626	18.1
204.1749	18.8
205.11499	41.3
205.16109	483.4
205.20561	40.9
207.13684	377.7
207.16939	94.6
207.20209	15.0
207.68413	28.5
209.13153	267.1
209.14812	219.0
209.1851	15.1
211.10921	49.1
211.14281	21.9
211.54991	24.1
211.95882	25.2
213.13519	26.5
213.16406	635.9
215.17909	360.3
216.18262	13.1
217.12077	84.9
217.15788	63.4
217.19562	477.6
217.33369	45.3
219.13722	170.8
219.17397	96.0
219.20987	35.1
221.15318	591.6
221.1839	159.5
223.15785	33.3
224.77896	33.2
225.16014	139.3
227.18059	1130.0
228.18161	61.9
229.15706	207.1
229.19447	352.7
229.34915	26.0
229.7496	64.3
230.08707	32.7
231.17296	276.2
231.20927	1369.6
231.70413	18.0
232.19127	19.1
233.18878	60.2
233.22778	100.3
235.16714	122.1
235.35223	37.1
237.18301	16.1
239.1772	226.9
240.17905	63.9
241.16177	221.1
241.19427	625.4
241.24135	6.1
241.63297	66.0
243.1761	249.6
244.08241	14.4
245.15421	275.0
245.18958	213.6
245.22719	372.9
245.29898	5.0
246.32014	17.1
247.086	111.9
247.17741	13.3
247.20161	83.6
247.79895	24.1
249.18675	173.5
249.21953	51.5
251.17348	98.8
252.95778	36.3
253.19008	28.4
254.80307	27.0
255.17284	146.1
255.21043	335.4
255.26903	14.3
255.90317	14.1
257.2233	34.0
258.86603	156.0
259.17288	138.6
259.20657	539.3
259.26868	22.0
261.18478	306.4
261.21747	169.6
261.25076	213.2
261.31677	11.3
263.20001	378.7
263.51047	23.3
265.18747	84.0
265.21677	113.1
265.48737	19.1
266.6387	26.2
268.00488	58.1
269.18912	198.0
269.22183	114.6
269.46283	12.0
271.24622	68.6
272.17438	110.5
273.07428	46.0
273.18631	167.0
273.21918	532.4
273.28387	8.1
273.68451	10.3
274.22244	178.1
274.28796	5.2
275.19955	85.6
275.73874	35.7
276.20053	35.0
276.98795	74.6
277.17282	57.2
277.22034	144.1
277.35629	64.0
279.22562	25.1
281.85977	52.9
283.20389	159.0
285.26065	12.2
287.19849	259.2
287.23355	194.9
287.272	165.3
289.2128	183.0
291.19748	40.6
291.23175	1093.2
293.21738	49.3
294.09134	21.9
295.12973	37.0
295.24072	292.2
295.31644	74.5
297.18265	68.0
297.2182	94.1
297.25894	1859.8
297.33228	19.1
297.3924	26.9
297.69247	32.3
297.87103	12.8
299.11029	17.8
299.17255	40.9
300.09109	30.5
301.21518	166.0
301.24823	146.6
301.30521	10.3
301.86871	55.4
305.0816	26.6
305.2515	149.2
307.29065	14.5
310.89594	95.0
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311.3378	7.3
312.28238	88.4
313.01965	73.6
313.24969	114.0
313.28488	85.7
313.72372	36.9
314.26083	16.0
314.28607	75.5
315.17447	8.0
315.2674	1286.2
315.6062	27.1
315.76685	11.1
316.01581	16.2
316.03485	67.7
316.26978	36.3
319.75397	57.8
320.17117	49.2
321.20099	71.3
321.25323	355.0
321.31427	14.1
323.80753	25.0
327.33401	52.8
329.27954	1279.6
330.28735	66.4
331.22113	46.4
331.263	434.0
331.70862	17.3
331.82309	34.7
331.98746	50.7
332.1521	15.1
332.28522	10.1
332.61493	21.0
333.24594	210.5
333.27869	767.1
333.71939	46.2
339.26614	1288.7
339.98059	71.0
340.29318	45.1
342.95181	160.4
347.29398	421.2
356.12805	21.6
357.18799	182.1
357.27908	2939.7
357.36224	12.2
357.94119	21.1
358.2796	289.0
358.32132	10.3
373.19186	22.7
375.29166	645.9
375.32504	453.3
375.36386	265.7
375.79083	25.0
376.10101	27.1
376.31451	213.0
376.94171	56.0
397.99875	37.1
420.23798	29.6
434.80304	133.7
436.50153	26.6
500.22537	44.5
555.88336	60.0
660.71649	34.0
685.74463	84.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GV6
PEPMASS=375.290588
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -60.0199; sirius atomic difference: -2C, -4H, -2O; buddy atomic difference: -2C, -4H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GV6
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GV6
SCANS=605
ADDUCT=[M+H]+
EXACTMASS=374.2832883789061
FORMULA=N/A
SPLASH=splash10-05rv-2594000000-f0e9277f5cbea5b79010
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
43.01835	147.9
43.05382	171.6
57.07113	109.4
57.08907	8.1
60.08153	121.6
62.06076	618.6
62.08839	17.2
67.05482	125.6
69.06874	193.3
71.04783	167.4
71.0843	315.0
72.08701	119.6
73.04657	127.6
73.06496	18.0
79.05428	348.5
81.07007	382.7
83.04943	293.2
83.0843	259.3
83.37313	66.0
85.06551	236.0
85.10071	126.6
91.05338	263.2
93.07024	209.8
93.19469	20.0
95.05019	48.0
95.08516	588.0
95.13102	5.2
95.46766	8.0
97.06198	143.4
97.10143	359.9
99.08416	50.9
105.06938	224.1
105.3221	26.2
107.00832	176.4
107.08552	313.0
108.08912	16.3
109.10074	552.6
109.61917	15.0
111.07915	233.1
111.11314	28.6
113.0971	78.2
116.091	57.5
116.95016	102.4
117.06995	130.0
119.08449	331.1
120.08948	121.5
121.09842	182.5
122.10577	11.2
123.11658	68.5
125.05651	82.0
127.00533	60.1
127.11029	172.4
129.07091	92.9
131.08591	660.9
133.10136	381.7
133.14136	7.4
135.0798	174.6
135.11652	541.2
135.1606	8.1
135.3264	15.0
139.07449	125.2
141.12727	166.5
141.17503	8.9
143.0833	159.5
144.38525	6.1
145.09692	88.8
146.42033	45.6
147.07208	77.2
147.1169	645.4
147.17119	19.3
148.93279	91.8
149.09482	73.1
149.13046	194.8
149.40749	17.2
151.10962	19.1
151.15303	27.1
152.9975	70.2
153.12866	313.7
157.1012	54.7
158.97395	206.4
159.11478	293.5
159.14844	7.1
159.16583	15.1
161.09648	157.9
161.13159	1010.8
161.18599	9.1
161.44679	20.9
163.145	163.3
165.09337	143.6
165.12354	57.0
165.16188	177.1
165.19745	13.0
165.39511	19.3
167.08496	159.2
169.10059	37.6
169.96515	43.1
171.11551	115.5
173.13226	80.7
175.07123	40.0
175.14767	1403.7
175.2139	10.0
175.23689	12.1
176.11795	51.6
177.075	225.4
177.1263	332.3
180.8698	27.0
183.11191	167.3
185.01099	92.9
185.12933	320.9
185.36934	34.9
187.14842	435.8
187.44002	14.0
189.12494	219.1
189.16504	433.6
191.14311	54.2
191.17567	19.1
193.02815	86.8
193.11459	93.3
193.1909	24.2
194.12007	17.0
195.13518	72.0
197.1331	103.4
199.14838	211.8
199.72217	22.3
199.86304	88.1
201.12842	122.3
201.16109	215.0
201.7462	22.6
202.16809	152.3
203.10037	9.6
203.14154	131.2
203.17975	204.0
203.35716	64.5
203.3746	26.4
205.08006	189.7
205.1582	294.0
205.19859	65.9
206.03793	76.6
206.20103	37.8
207.13803	319.8
209.14891	8.0
213.0218	37.8
213.16389	174.2
213.73529	15.4
214.05003	152.3
214.15956	123.2
214.20871	7.1
215.10521	54.3
215.14024	52.6
215.18242	54.9
215.33516	16.9
216.18163	58.8
216.67375	23.0
217.11006	43.8
217.15714	389.9
217.19301	375.6
218.2037	71.0
219.17177	71.3
219.21298	145.9
219.26651	6.0
220.17558	41.9
221.15326	147.6
221.1908	136.0
223.17603	211.1
224.14417	85.4
225.16588	104.0
227.14313	47.3
227.17693	533.6
229.2021	22.8
229.78647	27.4
231.20813	1141.1
231.27072	12.1
231.43942	20.0
231.59485	30.8
231.89818	10.6
232.21632	63.1
233.19255	57.2
233.2281	182.3
234.06627	119.5
235.14149	18.0
235.17047	609.8
235.20206	199.0
238.17091	78.3
239.17923	143.4
239.71764	25.1
240.18153	184.1
241.15479	145.8
241.19632	569.4
242.19231	104.5
243.17471	434.4
243.21117	501.6
243.29524	8.1
245.18898	226.7
245.2254	666.0
245.76381	23.4
245.85133	14.4
246.8679	60.4
248.08275	24.5
249.18396	144.0
249.4248	63.0
250.86945	45.0
251.13008	115.4
253.20041	9.4
255.06378	44.0
255.18074	63.1
255.20453	10.2
257.18994	96.0
257.88681	198.6
257.93359	12.2
258.7139	48.2
259.17075	152.2
259.20514	430.3
259.23642	88.4
259.93597	29.6
260.20465	28.9
260.2673	17.1
261.22537	152.5
262.26169	27.3
263.19354	141.1
263.27106	57.5
263.41956	54.3
265.21881	172.2
267.84915	28.4
267.94089	59.2
269.18878	65.0
269.22449	517.9
269.60669	53.6
271.16122	58.0
271.20767	255.1
271.24011	111.5
273.18375	128.1
273.2215	685.0
273.26254	42.6
273.70898	67.4
274.22189	92.8
274.28445	8.0
275.23654	99.7
276.42209	52.1
277.16968	161.1
277.21436	420.1
277.29379	17.6
277.3345	16.6
278.61963	11.9
279.22342	128.4
279.27008	54.2
280.91919	48.0
281.96918	58.1
283.2135	30.2
285.07501	81.8
285.22031	117.4
285.25497	123.0
285.42551	38.7
285.44617	23.6
286.189	72.1
287.19766	207.4
287.26865	111.3
289.12781	43.8
289.65945	33.6
289.68869	17.0
291.19525	32.1
291.22995	1408.0
291.82755	17.6
291.91846	11.2
292.03171	29.4
292.10266	33.1
292.12701	127.1
292.22876	81.8
292.68839	16.1
293.18002	61.2
294.92609	12.5
294.98297	198.2
295.24188	321.2
296.94693	233.1
297.25772	1975.8
297.32053	22.0
297.62027	13.2
298.25879	72.8
299.26791	113.3
301.21387	403.6
301.28839	277.3
303.20773	117.0
305.24081	51.5
311.27148	748.6
311.35779	14.0
311.88571	57.0
313.16055	91.2
313.25006	168.9
313.28513	300.3
313.4476	47.4
314.4834	20.8
314.51981	10.1
315.17746	120.7
315.26834	1416.4
315.35284	11.4
315.76065	16.3
315.78537	20.0
316.16333	53.2
316.27371	79.0
317.246	42.8
317.92227	25.8
319.5166	8.3
319.54764	19.0
321.25601	312.9
325.66885	73.1
329.28308	311.1
329.67249	26.0
329.98178	19.0
331.19077	242.5
331.26245	967.8
331.31601	27.3
331.39844	67.7
332.15753	32.4
333.28021	580.8
333.36374	6.0
333.90619	38.7
334.97998	44.4
335.15668	43.7
339.26541	802.3
339.69464	18.8
343.05859	39.1
343.9711	219.1
344.0343	13.2
344.07068	6.0
344.21768	44.5
346.36465	26.0
347.29565	334.8
356.43494	16.8
356.91165	187.4
357.27911	1893.0
357.4216	5.0
357.52701	46.3
357.95435	27.1
358.04669	54.1
358.18643	50.8
358.27072	74.1
375.03687	39.5
375.10355	32.9
375.21133	58.0
375.29178	845.9
375.36636	177.7
375.9931	13.0
376.3154	145.7
376.40457	21.3
391.67609	13.0
435.60358	17.8
540.40814	60.8
676.05798	31.4
756.66486	34.4
864.15704	33.6
962.27203	33.6
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GV7
PEPMASS=375.29071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -60.0198; sirius atomic difference: -2C, -4H, -2O; buddy atomic difference: -2C, -4H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GV7
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GV7
SCANS=606
ADDUCT=[M+H]+
EXACTMASS=374.283410449219
FORMULA=N/A
SPLASH=splash10-0532-2795000000-6449e4f559abb8bbd258
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
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43.05484	384.9
44.04972	123.7
46.18792	70.9
55.05456	488.0
55.08897	9.0
57.06907	248.2
58.07266	100.2
62.05929	54.4
67.05293	218.1
69.0706	870.1
69.10262	13.0
69.41512	14.2
71.04876	119.1
71.08547	480.5
71.11616	12.2
74.32601	33.0
77.04037	149.4
79.05333	193.7
81.06856	615.2
81.10258	9.1
83.04648	35.2
83.08567	354.3
85.06525	231.3
85.09978	43.0
91.05546	423.0
93.06876	310.3
94.0723	64.7
95.08578	1022.4
96.05257	67.6
97.06444	257.2
97.10042	83.0
97.11935	7.1
97.28091	23.1
99.08141	363.8
99.11033	18.0
99.32507	12.2
104.10512	56.0
105.07102	332.7
105.1143	6.1
107.05038	270.1
107.08527	357.1
107.12469	18.6
109.02233	81.0
109.1004	206.1
109.79433	18.4
110.10406	48.1
111.08038	152.1
111.11485	285.1
117.06835	68.7
119.0844	658.2
119.30151	7.0
119.37131	49.3
121.0641	254.9
121.10178	202.0
123.07884	101.8
123.11491	242.0
123.79861	19.0
124.96758	39.8
125.0574	104.5
125.09325	52.8
125.12939	33.1
125.40565	23.2
125.51672	29.4
128.10344	38.8
130.07483	10.1
131.0845	359.0
133.09875	92.8
135.08052	285.8
135.11713	284.5
135.14525	6.0
137.05759	522.9
137.09453	381.8
137.13303	61.1
139.0722	55.8
139.09435	10.2
143.10954	14.1
145.06009	68.7
145.10152	303.5
147.11398	323.6
148.1165	164.2
149.09523	157.2
149.13257	973.3
149.35394	39.0
149.46268	8.2
151.0761	110.0
151.15077	136.8
152.15443	50.9
153.04846	40.2
153.09148	9.0
155.10518	91.4
155.13127	10.8
157.09822	179.1
157.98	89.0
159.11545	455.5
159.69719	57.1
161.09444	197.4
161.13147	1295.8
161.18068	19.2
162.13237	43.1
163.07056	123.8
163.11127	480.0
163.14633	242.3
165.08821	164.6
165.16219	108.1
165.92252	30.1
167.14177	151.3
169.1031	255.5
170.10683	99.2
171.11578	393.0
173.0963	25.0
173.13089	515.5
175.07248	173.5
175.11021	261.0
175.14835	814.2
176.94437	43.0
177.09158	129.8
177.12994	124.3
177.16324	440.4
177.45358	8.1
179.14052	143.4
181.10095	376.2
183.04492	76.1
183.11761	80.1
183.89056	103.0
184.11671	145.0
185.12915	294.9
186.10023	88.9
187.11295	39.1
187.14661	477.3
189.00946	63.4
189.12671	282.3
189.16309	293.9
190.97868	17.0
191.13675	17.3
191.5993	29.2
191.6232	26.3
193.03152	51.4
193.12305	274.9
193.19666	57.0
195.13425	57.6
197.13159	97.9
199.1138	291.1
199.14558	529.5
199.18201	28.0
201.16161	218.1
201.22391	10.2
202.16713	55.0
203.10757	260.0
203.14168	42.5
203.1795	133.3
203.24165	15.3
205.12209	106.4
205.15564	227.7
205.19539	231.0
205.43387	24.0
205.70312	18.0
205.78798	39.4
206.19264	87.4
207.13667	337.8
207.16693	99.1
209.14832	200.6
209.18787	74.1
209.61186	56.0
210.99455	136.0
213.12334	105.5
213.16177	61.5
213.47609	9.0
213.65416	49.4
214.16191	13.1
215.1035	25.7
215.17966	504.8
215.71251	28.9
217.19386	583.4
217.25174	5.2
217.935	38.6
218.11942	88.4
218.16547	59.4
219.13264	47.0
219.21082	553.2
221.15321	718.1
221.22908	106.5
223.15306	15.6
225.15634	133.3
225.21266	11.3
226.16112	87.8
227.14255	10.9
227.18134	644.0
228.18819	63.6
228.44473	24.2
229.19254	596.3
229.27542	6.0
230.19957	61.3
230.61623	16.2
231.14723	7.6
231.17557	159.2
231.20999	1869.5
231.27649	19.1
233.18634	127.1
233.22464	129.1
235.09549	101.3
235.16907	149.3
235.20146	233.3
239.17989	129.4
239.2459	23.4
241.1615	141.0
241.19394	658.3
241.27615	5.0
241.70312	28.6
243.17058	76.0
243.20703	254.5
245.15387	33.6
245.18851	300.3
245.22542	575.4
245.66595	30.0
246.93686	34.1
247.10703	15.0
247.16652	77.3
247.19525	93.3
247.23405	70.0
249.18385	66.5
251.18089	287.2
251.24153	61.2
252.81253	49.2
253.19736	179.9
255.13016	48.2
255.17047	168.0
255.21185	283.2
255.48015	7.1
257.18582	300.7
257.22391	74.2
258.39587	28.5
259.16681	131.9
259.20776	530.1
259.23056	165.4
259.27536	33.6
259.88046	17.9
260.44568	9.0
261.18192	86.0
261.21768	147.0
261.25754	258.1
261.31158	12.0
261.77484	41.2
263.20309	50.0
265.21832	57.5
268.81265	55.4
269.189	181.2
270.98944	243.2
271.203	259.3
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273.11819	93.8
273.18478	180.1
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273.34766	92.0
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275.23209	18.5
276.20258	144.9
276.92328	14.1
277.07941	52.0
277.21661	321.4
277.50848	70.2
278.01239	51.2
279.23254	158.7
280.23392	80.1
282.81665	31.4
283.20874	52.0
284.8656	8.7
285.25769	81.0
287.19754	86.3
287.27185	148.6
287.50247	27.6
288.20502	32.2
289.2153	106.0
289.9136	20.1
291.19382	166.1
291.23157	1654.7
291.51453	37.0
292.23465	116.0
292.63788	31.1
295.23956	416.6
295.36908	20.1
295.99551	11.7
296.17163	22.7
297.21457	81.1
297.25766	1455.9
297.84824	38.0
298.24969	84.4
299.23059	84.1
300.79062	66.6
301.21429	77.6
303.21835	153.2
305.24203	101.6
305.29425	5.0
311.19675	54.7
311.27182	687.6
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312.12527	15.5
313.25092	418.3
313.34387	5.3
315.19852	14.2
315.23254	295.3
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315.76062	28.7
321.25513	200.6
329.24551	138.6
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329.70517	8.2
330.28754	112.4
331.19055	93.5
331.26437	333.2
331.43625	18.1
331.74023	11.0
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332.26431	82.6
333.27518	380.3
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333.82162	12.6
334.06885	5.0
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335.15149	140.1
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340.25983	58.0
344.16696	64.3
345.27374	103.8
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348.30304	88.5
357.18549	15.2
357.24054	182.8
357.27872	3394.6
357.34973	25.0
357.68127	5.5
357.82928	28.1
357.94339	36.4
358.12698	49.3
358.27518	158.9
358.38205	16.2
358.67847	20.6
363.76758	9.0
375.11996	38.9
375.21176	79.4
375.25726	128.8
375.29099	1472.9
375.40659	21.0
375.48868	28.9
375.94025	78.2
376.31616	284.3
376.55972	52.2
409.94678	53.2
454.06677	5.4
526.34424	18.1
580.36365	14.2
653.2016	7.3
691.86774	82.0
691.92303	7.1
981.35193	65.1
1097.75342	33.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GV8
PEPMASS=375.29071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -60.0198; sirius atomic difference: -2C, -4H, -2O; buddy atomic difference: -2C, -4H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GV8
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GV8
SCANS=607
ADDUCT=[M+H]+
EXACTMASS=374.283410449219
FORMULA=N/A
SPLASH=splash10-0a7i-3975000000-d4def35df2c5e313eb5b
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
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43.05294	122.4
55.05471	63.9
57.06953	198.0
62.06001	423.8
62.13256	13.1
67.05394	524.6
67.09648	8.1
69.06976	512.4
71.08527	161.1
71.27049	58.1
73.03033	143.2
79.05234	141.5
81.06873	174.0
82.86259	13.3
83.04627	158.1
83.08527	184.3
85.06368	153.0
85.09718	59.3
91.05319	247.6
91.08786	10.0
93.06956	328.8
95.08549	463.3
97.06266	269.5
99.07994	257.3
105.07011	729.7
105.11159	31.5
107.04208	24.0
107.08621	237.0
107.13021	6.8
109.10041	161.6
109.32442	25.8
111.08046	283.1
113.05976	127.5
115.05276	119.2
117.06896	416.9
118.29309	54.0
119.08591	246.9
121.06299	86.1
121.10111	274.2
121.94842	20.0
123.11588	159.1
125.09426	169.4
125.12536	13.0
129.06972	138.0
131.0863	157.9
133.10118	268.6
133.13548	12.2
135.07484	53.8
135.11639	240.0
135.98199	89.5
137.05737	35.0
137.13153	225.7
139.07758	72.2
139.97627	20.2
140.98132	74.8
143.03374	36.8
143.08635	131.8
145.10034	531.2
146.98918	127.7
147.08035	52.0
147.11467	388.1
147.29552	16.1
148.98611	104.1
149.13089	554.9
151.07513	51.2
151.11423	17.1
151.14949	7.6
153.00157	77.4
153.13037	40.3
154.02155	136.4
157.10477	276.6
159.11583	98.9
161.09666	212.6
161.1319	723.7
162.01703	6.0
162.26059	36.7
163.07265	46.1
163.11182	34.4
163.14455	250.2
163.33606	16.5
163.68501	14.1
165.1232	154.3
165.16135	323.1
166.04414	97.7
166.08752	190.1
166.1203	17.1
167.13907	171.5
169.11961	106.7
171.08191	62.3
171.11482	372.0
172.11856	180.3
173.13158	280.0
173.17584	18.6
175.11165	150.9
175.14684	800.8
175.20036	7.1
175.38879	8.0
175.72548	11.6
177.09045	205.4
177.13693	119.8
177.16441	127.4
179.11021	11.2
179.17656	60.5
183.1172	13.0
185.13199	39.0
186.20808	21.5
187.14969	126.4
187.51353	38.3
189.13042	18.8
189.16458	381.2
190.16797	110.0
190.2028	9.9
191.13863	230.6
191.17377	46.6
193.12344	202.0
195.00566	97.9
199.14621	154.0
201.12697	249.2
201.15865	50.0
201.25592	10.0
203.10773	8.0
203.14398	85.7
203.17744	104.2
205.15518	84.2
205.19138	77.8
207.1384	79.8
208.1795	62.0
209.15164	258.5
211.14642	86.1
213.16501	97.5
213.59399	26.9
215.18015	154.1
217.12241	91.8
217.16077	50.2
217.19395	255.8
217.48923	60.6
218.32098	31.0
219.12791	38.0
219.15544	86.7
219.21098	124.8
221.15381	214.7
224.14925	14.0
227.17958	371.7
227.23682	7.0
229.19669	308.7
231.17508	254.2
231.20808	899.7
232.17612	60.3
233.15385	121.0
235.13165	113.6
235.16583	45.4
237.17781	100.0
239.17549	116.9
240.24042	72.1
241.07709	20.0
241.1571	190.5
241.1933	295.4
241.81342	86.7
243.07281	40.2
243.20889	142.0
244.18555	21.1
245.18695	59.0
245.22325	95.2
246.01558	67.3
246.85742	64.7
248.59674	57.8
250.11435	94.5
251.20076	28.9
255.20914	124.8
255.22681	112.3
255.91977	30.0
256.23697	37.2
257.18585	58.9
257.22424	65.1
259.16864	97.6
259.20401	334.8
259.27414	5.2
259.57104	26.3
261.18759	104.2
261.22	176.3
263.19962	146.9
263.23404	261.3
267.5892	40.9
268.17398	16.4
268.79129	48.7
269.18839	217.3
269.53766	50.1
273.1835	120.0
273.22656	152.0
274.18881	70.7
274.79602	9.4
277.21561	679.8
277.30542	9.1
277.40402	59.0
279.22842	161.9
279.27127	13.1
283.0983	10.7
283.51157	13.7
283.78424	21.8
285.26761	23.0
287.20486	118.8
287.27289	281.4
288.86139	65.6
289.21835	120.6
291.22818	364.9
292.23956	74.3
295.23999	223.3
297.25766	1065.9
297.31973	15.2
297.77655	65.2
298.12051	14.3
298.26135	151.1
299.19952	23.4
301.20807	131.9
302.99353	130.7
303.22797	71.2
310.87827	60.9
311.27179	474.7
311.47623	22.7
311.79352	23.5
312.89447	78.9
313.25516	451.1
313.32632	10.2
315.03958	50.3
315.08353	44.0
315.18155	165.8
315.22891	147.4
315.26584	521.8
315.95258	39.1
321.25397	150.0
323.8114	193.4
328.79758	5.6
329.10916	131.1
329.24939	16.3
329.28317	510.0
330.19656	39.4
331.26239	559.4
331.55234	54.3
332.02469	15.2
333.28427	16.2
333.31174	79.8
334.62643	36.6
339.26523	219.9
340.26993	141.7
340.2851	112.5
343.26514	72.1
347.2905	87.1
355.19666	50.3
357.0618	38.1
357.13232	45.6
357.18411	114.8
357.27881	2080.7
357.38205	20.0
357.89362	18.2
358.28271	130.2
375.1962	51.4
375.29538	708.6
375.35889	227.5
375.72293	17.4
375.82443	19.4
376.31763	571.3
376.69461	30.2
446.38596	25.4
470.09787	51.1
477.11993	27.4
502.86801	87.5
645.32703	30.5
758.47241	14.0
764.73792	30.0
859.43671	17.0
867.29535	16.4
1003.08563	41.6
1011.63879	16.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GV9
PEPMASS=375.29071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -60.0198; sirius atomic difference: -2C, -4H, -2O; buddy atomic difference: -2C, -4H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GV9
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GV9
SCANS=608
ADDUCT=[M+H]+
EXACTMASS=374.283410449219
FORMULA=N/A
SPLASH=splash10-0535-4595000000-2acaf985e00a7596ed81
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
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43.01817	163.7
43.05484	610.8
55.05486	468.8
57.07042	224.3
58.07373	203.6
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67.05293	276.6
69.06949	276.9
69.10399	6.3
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73.04658	281.5
73.07887	8.4
75.04356	140.3
81.06969	240.1
81.10249	7.0
83.04945	37.1
83.08432	42.3
85.10291	39.3
88.97703	65.6
91.05429	84.2
93.07115	134.8
95.08512	701.3
95.11473	27.1
95.24686	21.1
97.09956	164.2
98.9725	215.2
98.99466	26.8
99.00982	13.1
99.08144	88.0
101.02002	60.2
105.06893	98.2
107.04958	48.1
107.08475	83.7
107.48167	7.3
109.09927	74.3
110.33337	49.2
111.04441	102.3
111.07665	32.0
111.11776	86.6
117.06711	11.0
119.08469	207.1
119.11913	11.0
121.09712	24.0
123.11591	85.3
127.10936	72.5
131.08488	143.9
133.09975	77.8
135.11703	188.9
137.06023	156.7
137.09995	7.1
147.11374	168.1
147.58212	78.4
149.05804	195.6
149.12891	101.0
151.07405	118.6
151.1425	47.2
153.12659	291.9
153.16887	11.0
157.08893	97.4
159.11967	120.5
161.13454	544.0
161.56136	7.0
163.14969	274.5
164.04193	89.0
165.12581	11.0
167.08493	99.0
171.1093	52.2
173.09828	123.0
173.37379	19.9
174.10614	20.0
175.10847	172.1
175.1524	123.7
175.39792	14.1
179.10641	14.1
181.03185	182.2
181.09451	9.1
181.11986	126.7
182.09222	167.2
184.20422	105.8
187.11238	232.9
187.16191	11.0
189.12616	99.8
190.04877	248.9
190.13841	38.2
191.17955	37.3
194.97359	35.1
195.1348	145.6
197.13075	66.1
197.15617	40.1
201.16144	48.2
202.16612	74.8
202.81688	40.3
203.10837	87.7
203.14217	83.1
205.11911	147.1
205.15967	7.1
205.19014	84.5
206.10892	79.2
206.952	135.1
207.12784	100.2
207.78284	12.1
208.2155	19.1
209.1545	89.5
213.15944	146.4
216.55917	24.6
217.15854	266.7
217.18694	61.3
217.22075	5.2
219.07587	106.0
219.20518	19.1
221.15376	59.9
223.14795	120.3
223.16296	156.8
225.16032	90.1
227.1796	296.6
229.19183	143.1
231.21094	684.4
231.27432	16.2
231.2964	7.1
233.18304	18.1
233.22206	73.9
235.17346	123.0
236.33755	23.0
239.17476	244.2
241.16304	86.0
241.19229	418.9
242.19536	47.0
243.20555	151.6
243.24596	18.0
245.15042	71.4
245.22801	504.5
245.28941	17.1
245.62959	14.3
247.12906	58.6
247.20354	142.1
247.23338	34.2
253.19833	105.0
254.91722	12.4
255.20808	84.1
257.18478	91.3
259.08966	57.9
259.16174	62.0
259.19174	56.1
262.18842	29.1
263.19284	92.8
265.20981	76.3
266.62405	32.3
266.84875	18.2
269.9823	41.0
273.18686	192.3
273.21899	325.0
273.27878	5.3
273.68042	41.4
275.19666	189.8
277.21408	160.6
277.49637	55.4
279.22537	26.0
282.78134	17.4
283.20618	60.2
284.18686	48.9
284.22174	45.0
284.8793	208.7
285.81088	116.4
288.23471	48.1
288.80127	115.0
288.83679	12.0
291.23108	934.1
291.98325	133.6
294.79343	38.8
295.23822	240.0
295.86533	25.4
297.21231	62.6
297.25638	1026.5
297.3201	17.0
298.89557	18.8
303.21942	20.1
310.88629	124.2
311.24387	112.5
311.27359	301.4
312.86966	90.5
313.24673	224.2
313.84766	35.1
314.64902	33.0
315.2663	831.1
321.25534	90.0
326.49106	23.0
326.5162	44.3
329.28073	68.0
329.73514	22.0
331.26508	731.0
331.33786	10.4
333.27914	109.0
334.28821	33.9
339.26822	227.9
339.565	18.5
347.29446	142.9
354.13831	17.2
357.23624	100.2
357.28012	1171.1
357.3623	9.0
357.71094	82.7
357.80521	15.4
375.19138	129.3
375.21405	57.1
375.28851	359.0
375.31424	190.9
375.35898	259.7
376.25693	15.4
376.31775	189.4
888.04333	26.9
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GVA
PEPMASS=375.29097
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -60.0195; sirius atomic difference: -2C, -4H, -2O; buddy atomic difference: -2C, -4H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GVA
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GVA
SCANS=609
ADDUCT=[M+H]+
EXACTMASS=374.283669848633
FORMULA=N/A
SPLASH=splash10-0563-2694000000-2eef71e2092cd844f38a
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
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41.03956	220.4
41.28414	7.8
43.05557	325.1
57.03315	10.7
57.07005	681.2
67.05367	659.2
67.08264	23.3
69.03328	34.0
69.07006	284.4
70.07263	233.5
70.10304	10.2
71.04855	144.6
71.08426	98.1
71.2999	61.7
79.05444	357.9
79.08308	20.6
81.07004	1587.6
81.52918	41.5
81.57006	50.5
81.73232	20.6
81.78645	24.0
83.04952	52.0
83.0861	195.2
85.06608	187.2
85.08434	21.1
85.10043	352.2
85.13451	12.0
86.10216	75.4
90.72444	54.9
91.05517	613.6
91.09294	23.7
93.07066	435.0
95.08495	801.6
95.28407	62.3
96.08739	59.5
97.06588	388.2
97.10074	369.5
99.08038	818.6
105.06984	679.0
105.11662	9.2
105.32224	23.1
106.07333	163.2
107.0471	184.6
107.08581	385.1
109.06658	32.4
109.1012	314.6
111.11728	148.2
113.06096	122.3
115.05553	140.0
117.06915	413.4
117.11733	8.3
117.25186	17.0
119.08552	1359.2
119.31305	10.1
121.05962	35.1
121.10151	839.5
123.07874	67.9
123.11428	85.9
125.06159	176.3
129.07007	174.0
131.0686	70.1
131.08574	705.4
131.399	40.0
132.08954	44.0
133.10135	1051.1
133.14645	15.3
134.10951	130.6
135.11751	648.0
135.22542	44.0
137.06229	27.2
137.09688	325.2
137.13242	119.3
139.07463	160.8
139.27907	18.0
139.73502	25.0
141.07008	44.2
141.09195	140.0
141.12346	13.5
141.38426	37.5
143.08615	296.1
145.09741	198.0
146.10793	118.0
147.08076	32.5
147.11655	1086.6
147.23239	30.5
149.09886	21.5
149.13152	567.2
149.99622	101.4
151.0726	109.5
151.10381	133.2
151.14453	70.2
151.64117	31.8
151.9621	41.3
153.08897	182.1
153.12666	365.6
155.14316	107.1
157.10277	36.0
157.97922	16.3
159.11514	462.0
161.1319	1298.0
161.20819	16.1
163.07242	26.0
163.10583	138.2
163.14891	501.8
164.06874	5.0
165.08914	148.8
165.12802	84.9
165.16142	135.0
167.01347	91.2
167.06477	145.4
167.10341	73.1
167.11652	23.0
167.48428	95.8
169.1006	141.8
169.43483	10.1
171.08353	82.7
171.11598	838.4
171.16692	12.2
171.51378	19.0
172.02519	61.6
172.98857	43.1
173.09836	38.0
173.13231	271.3
173.46648	199.7
175.14885	1244.7
175.33807	10.0
176.15007	263.0
176.19257	9.1
177.12483	217.3
177.16443	256.8
179.10568	123.2
179.14404	33.0
179.17278	68.7
181.09914	141.3
181.11789	207.9
183.11374	241.7
184.36183	36.0
184.98215	81.8
185.09525	109.7
185.13069	526.3
186.13701	239.1
187.01007	14.5
187.14851	1165.9
187.21106	37.1
189.12701	534.5
189.1629	846.3
189.2308	23.1
189.46286	64.2
191.1763	176.4
193.12019	438.4
193.17166	11.0
195.1371	132.7
197.13211	257.9
199.11513	149.6
199.14906	484.4
199.92096	70.7
201.12526	90.1
201.16165	851.9
203.10423	124.4
203.14192	255.8
203.17458	91.1
203.23183	31.9
204.04568	19.6
205.10048	65.1
205.15944	97.3
205.19186	231.9
205.33926	26.2
205.36224	15.8
205.41402	40.3
205.56784	14.1
207.13889	307.3
207.17305	76.5
207.50797	14.7
209.12997	133.4
211.14655	62.7
213.16464	833.2
213.24251	5.0
214.16417	116.5
215.13605	38.8
215.17859	630.8
216.17784	107.0
217.12474	219.1
217.15791	840.7
217.19377	721.1
219.138	62.4
219.17351	288.5
219.21141	529.3
221.08434	128.5
221.15305	543.4
221.2226	7.2
221.99397	23.3
223.14568	25.1
223.16656	324.7
225.15935	256.1
225.92352	28.5
227.13884	227.4
227.17714	1376.9
227.53082	77.1
229.19296	322.4
229.47565	17.5
231.1749	102.1
231.21013	2771.4
232.02043	52.7
232.2092	143.3
233.15407	195.7
233.18884	198.2
233.22478	211.8
234.03906	40.1
234.22264	29.6
235.16837	101.0
235.20561	13.1
235.33859	28.5
239.17719	744.2
241.1564	158.9
241.19366	1353.3
241.25465	27.0
241.6356	35.4
243.17487	182.3
243.21486	191.1
245.15056	582.4
245.18614	172.3
245.22751	1123.9
245.56277	57.1
246.19498	23.1
246.22795	97.3
247.2007	67.8
249.18321	158.2
249.21942	123.1
249.25479	110.0
249.73196	20.6
251.17743	143.5
251.7327	21.6
253.1873	233.4
254.20233	82.2
255.17509	76.0
255.21028	489.7
256.16156	26.6
256.83151	23.8
257.18668	182.1
257.22098	134.1
257.44086	21.3
257.55249	24.2
258.23386	31.5
258.88589	31.4
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259.2059	453.4
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263.20236	217.8
263.80167	37.1
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271.08237	261.4
273.17386	124.6
273.22327	747.3
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275.22607	354.3
275.27728	25.1
275.90033	169.0
275.96365	8.1
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277.21677	1186.2
277.28296	25.1
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278.22067	191.8
279.22983	372.4
280.23193	24.7
280.91348	32.0
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283.0925	68.0
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283.2287	126.2
285.17975	114.9
287.20111	71.9
287.23694	26.1
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287.85571	133.1
290.68433	71.4
291.23224	2769.5
291.35818	5.0
291.38397	37.0
291.44342	11.3
291.63403	18.0
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293.17038	66.3
295.24063	658.2
296.75684	35.8
297.03757	50.6
297.13452	13.1
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297.76996	52.1
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298.25729	267.3
298.30145	49.0
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299.23822	64.3
301.21368	186.2
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375.38757	34.3
375.43085	117.3
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376.03107	95.2
376.28436	210.0
376.31854	271.6
376.40445	5.1
376.72717	31.6
376.83643	19.1
431.73047	22.7
461.85489	21.9
473.58011	16.9
484.94553	25.2
490.00531	8.2
495.45502	24.4
538.28802	125.2
598.81921	17.7
641.58331	57.0
717.76843	6.2
762.27783	35.2
872.59796	25.2
1077.995	14.0
1149.29016	15.1
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GVB
PEPMASS=375.29097
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -60.0195; sirius atomic difference: -2C, -4H, -2O; buddy atomic difference: -2C, -4H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GVB
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GVB
SCANS=610
ADDUCT=[M+H]+
EXACTMASS=374.283669848633
FORMULA=N/A
SPLASH=splash10-0a5d-4985000000-d21124e9f7b1977a395b
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
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43.05504	759.0
43.44021	83.8
55.05356	190.3
55.08189	7.2
57.07092	24.1
59.04863	185.4
62.06048	168.2
65.03987	192.8
65.06977	9.0
65.07819	5.0
67.05319	269.0
67.21072	48.4
69.06888	304.1
70.54424	90.0
71.08577	444.8
71.13168	5.3
79.05256	111.4
79.06154	60.2
81.07087	752.3
81.12135	6.1
83.04643	57.1
83.0841	575.0
85.06206	214.2
85.10263	85.4
85.1208	9.1
93.06933	481.6
94.06631	44.7
95.04796	110.6
95.08543	880.1
95.11974	24.6
95.13051	10.8
97.06248	218.8
97.10226	93.0
97.17428	62.1
98.105	104.3
99.07977	271.4
99.11851	95.4
105.06914	402.4
105.11166	9.0
105.52229	7.3
105.75166	27.9
107.05112	228.8
107.08427	188.9
107.12406	6.4
107.21188	5.3
108.08554	74.9
109.09988	203.5
111.07795	117.9
111.11379	202.2
113.12028	31.2
117.07095	41.2
119.08482	392.4
121.06281	50.5
121.10075	342.6
121.13933	10.0
121.24323	68.9
121.53381	44.0
123.11684	455.1
123.1683	12.5
125.05971	79.6
125.09548	153.8
125.12993	55.6
126.98264	96.7
127.9539	58.2
128.2762	27.1
129.06619	81.4
130.99776	158.0
131.03241	9.0
131.08595	731.4
131.13582	17.1
132.06567	125.0
132.08566	35.5
132.98222	42.0
133.00558	121.4
133.10081	423.2
135.07642	348.0
135.11633	169.1
137.05791	261.8
137.09566	22.8
137.13324	115.7
138.66391	17.4
139.07434	237.1
141.07339	69.4
145.10114	140.1
147.0798	143.5
147.11452	373.7
147.52356	35.9
149.13188	667.7
149.8324	27.0
151.07639	120.2
151.14574	144.2
151.4404	7.6
153.08842	223.6
153.12648	145.1
157.06288	64.1
157.10173	204.7
159.11919	219.6
160.32617	27.0
161.133	1106.5
161.18181	21.0
161.25166	21.1
163.10724	177.0
163.14874	638.6
165.09171	281.9
165.12346	133.8
167.08563	176.2
167.13434	245.1
168.98438	109.7
170.99286	107.7
171.1183	217.5
171.25098	59.6
173.13089	212.2
173.73935	15.2
175.14857	655.0
175.19545	20.0
176.10802	30.8
176.54819	21.8
177.12671	196.1
177.16005	82.8
181.02994	120.7
181.05719	10.0
181.15569	98.7
182.51538	7.0
184.06438	39.6
184.08609	103.9
185.09114	70.7
185.13356	234.2
187.14827	277.3
189.12614	305.8
189.1655	332.4
189.21896	9.1
190.24413	56.1
191.14157	127.7
191.17963	135.4
193.11903	233.5
194.16901	40.1
195.14394	114.0
195.1731	23.3
195.79572	111.1
197.13113	35.8
199.10974	252.8
199.14952	146.6
203.06778	139.9
203.10774	40.0
203.14322	220.6
203.17732	150.5
203.70787	22.0
205.12379	214.4
205.18636	76.9
207.13699	50.2
207.17043	164.6
207.21274	98.3
209.14833	55.6
211.14674	97.2
213.09004	36.0
213.13231	63.3
213.16602	174.6
213.24893	56.9
216.17427	33.1
217.16476	33.3
217.19099	24.5
219.17375	15.1
219.21069	118.1
219.26643	13.0
219.66312	11.0
219.84372	21.3
220.08195	49.0
221.15302	194.8
221.23016	5.5
223.04424	15.5
223.45212	18.3
223.4989	7.6
225.16565	52.0
227.14319	210.3
227.17616	292.0
227.68787	13.2
228.69452	80.1
229.15334	172.2
229.19914	201.4
231.13675	115.7
231.17039	205.7
231.20975	871.9
231.97589	67.2
232.21463	77.7
232.63121	11.0
233.14694	98.3
233.22597	45.8
235.02415	25.0
235.16899	222.4
236.90451	19.6
239.17465	140.9
241.05096	108.1
241.15335	131.2
241.19566	414.3
241.24971	13.1
243.17192	158.3
243.21257	20.2
245.19417	43.2
245.22606	491.0
246.16115	21.2
247.16161	50.0
247.18207	21.8
247.20494	67.3
247.2372	245.6
247.30199	10.1
249.10626	32.7
252.14442	87.6
252.18947	24.3
252.76328	23.1
255.21182	100.2
257.18466	80.4
257.47421	5.0
259.16858	299.0
259.20328	357.4
260.08136	32.0
260.24307	40.0
261.18439	111.8
261.21652	56.9
261.61441	23.5
263.19394	194.2
264.2038	140.0
265.21658	93.8
266.10336	144.5
266.15286	7.1
269.19049	41.2
269.68378	23.5
271.202	72.7
271.22144	20.3
271.814	21.2
273.08441	154.0
273.18103	158.4
273.22006	701.3
275.20547	123.7
275.23907	132.7
277.21326	253.0
279.05328	16.3
279.22903	60.0
283.21191	147.9
283.4917	33.1
287.20151	354.1
287.27249	374.4
287.33368	6.6
290.1871	131.9
291.2316	1092.2
291.33038	10.0
291.39566	56.1
291.65167	35.4
293.23965	63.4
295.24191	457.3
295.31564	7.1
297.25751	1300.2
298.26022	77.4
301.21347	69.3
301.25113	93.6
301.27902	76.0
303.23337	172.0
305.24091	93.9
310.22849	50.6
310.25406	15.0
311.23438	85.2
311.27518	72.9
311.68906	15.0
312.82278	154.9
313.25137	695.8
313.31232	13.1
315.22452	20.9
315.2655	786.8
315.75452	32.0
315.87234	37.0
316.22412	14.3
319.20407	43.8
321.25302	45.3
321.29663	41.4
321.64578	7.0
326.33899	166.3
329.14215	88.1
329.28168	253.1
329.55264	50.1
330.22797	15.2
331.26416	410.8
331.30179	89.3
331.35382	15.0
331.67673	19.0
332.94742	18.2
333.27789	385.6
333.33813	12.0
334.2865	160.9
339.23306	163.4
339.26712	778.7
339.53229	25.4
340.32672	16.3
344.2298	41.2
347.29193	330.3
347.35773	12.4
357.27826	2850.6
357.37866	7.6
357.56607	37.2
357.64502	13.1
357.74362	55.0
357.76331	43.1
357.94095	13.0
358.0578	60.3
358.28204	96.0
375.28842	726.5
375.30908	610.4
375.49402	13.1
375.64194	33.3
375.70901	16.4
376.32117	483.3
377.8428	5.1
479.32797	64.5
504.08398	20.0
528.32562	47.9
561.315	47.6
607.92151	11.0
615.25732	61.3
726.95001	31.4
816.84375	6.0
1031.65369	7.6
1052.36279	22.9
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GVC
PEPMASS=375.291382
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -60.0191; sirius atomic difference: -2C, -4H, -2O; buddy atomic difference: -2C, -4H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GVC
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GVC
SCANS=611
ADDUCT=[M+H]+
EXACTMASS=374.284081835938
FORMULA=N/A
SPLASH=splash10-056r-2896000000-556d431c5c2902ebf32f
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
43.01951	498.7
43.05523	474.6
43.08661	7.6
45.783	24.4
55.0545	575.1
55.08099	17.1
55.29025	49.6
55.7748	61.4
57.07022	629.2
57.09936	12.0
57.17822	12.2
57.23348	21.7
63.26485	106.6
65.03992	202.7
67.05468	639.7
67.21608	20.2
68.44238	92.7
69.07009	582.6
69.34918	23.0
71.05072	255.5
71.08663	478.1
71.13187	16.0
71.41079	20.5
71.55993	22.6
72.08643	162.3
72.12133	6.0
77.03746	84.7
79.054	376.0
79.1006	9.1
81.06985	589.3
81.1048	11.3
83.08548	624.4
85.06586	246.1
85.10114	116.2
87.21217	20.2
91.05489	516.5
91.1013	8.0
91.64314	28.0
93.06836	677.2
93.10968	6.1
95.04883	120.0
95.08333	415.1
95.10767	12.1
97.06468	252.1
97.09955	252.0
98.44637	25.0
99.04182	122.4
99.08009	244.0
101.05611	67.5
105.06829	275.2
105.22545	19.0
105.25764	49.3
105.92809	12.4
106.07194	242.9
107.0502	115.8
107.08613	559.0
107.12428	31.2
107.48843	20.0
109.06928	16.3
109.10078	254.2
109.36353	6.3
111.07832	306.1
111.1141	112.2
111.13625	12.8
113.05602	67.3
113.09327	256.8
117.06858	291.4
117.09879	12.9
117.11954	7.1
119.04771	141.1
119.08569	375.6
120.08731	72.4
121.04919	172.9
121.06233	255.7
121.09948	581.7
122.07853	35.0
123.07874	95.1
123.11626	528.9
123.33436	20.6
125.09773	34.2
125.13128	62.2
125.14481	19.0
126.97069	39.1
127.07483	78.6
127.11033	153.2
127.1638	5.0
128.11072	28.4
129.06943	310.4
129.12169	6.8
130.06984	137.1
131.08423	309.0
133.09956	710.5
135.0764	149.7
135.11676	556.3
135.30167	26.0
135.32938	10.2
135.87277	27.4
136.08247	206.0
136.92024	86.5
137.05998	176.2
137.09666	139.0
137.13089	267.7
137.46521	25.1
137.66623	16.0
139.07372	113.5
141.08858	100.2
143.08597	131.7
143.11435	7.4
143.60451	21.0
145.10104	376.1
145.58244	25.3
147.04652	177.1
147.07959	50.6
147.11555	648.4
147.16028	8.0
147.73912	36.3
149.05717	103.6
149.09387	117.9
149.13275	811.0
151.03549	270.7
151.07349	145.9
151.10999	99.3
151.1481	7.1
151.24216	51.0
153.06523	24.7
153.08682	81.0
153.12721	321.8
153.1814	10.0
155.0182	119.5
157.05865	81.4
157.10081	205.0
159.08206	17.1
159.1143	371.8
159.16101	7.0
159.34094	21.0
161.06165	46.1
161.09702	434.4
161.1324	1128.0
161.30972	37.1
163.07375	217.6
163.11406	397.8
163.14778	516.4
164.12624	55.2
165.09392	132.1
165.16338	118.7
165.81969	54.9
167.09514	73.3
167.11188	57.0
167.45876	9.8
169.08452	319.8
169.10065	185.7
169.14468	20.0
170.99359	126.5
171.07727	82.2
171.11647	468.1
172.11511	26.4
173.09157	177.4
173.13242	505.3
173.18015	10.1
174.13359	39.3
175.11125	149.7
175.14751	2083.3
175.1983	44.9
175.44827	10.0
175.49893	16.1
175.78699	15.2
176.1162	23.2
176.15515	192.7
176.50931	12.0
177.02092	23.5
177.12657	201.5
177.16255	122.4
177.99699	103.9
179.14439	286.1
179.87485	25.0
181.15504	43.3
183.11841	202.0
185.08839	75.7
185.13199	554.2
185.18344	17.1
185.50697	33.6
187.10707	115.0
187.14687	692.8
187.55746	20.0
188.03891	54.9
189.09061	233.4
189.12521	220.1
189.1631	499.1
191.14102	167.6
191.17795	161.4
191.49513	8.6
191.80084	17.0
192.17961	155.1
192.22971	8.0
193.11729	67.5
193.15767	222.9
193.19525	64.0
194.19572	126.0
194.24069	7.0
195.13538	244.8
199.11143	381.5
199.14719	434.2
201.12721	14.6
201.16241	514.7
201.64293	37.5
202.07315	106.6
202.15927	111.8
203.03853	87.0
203.10727	40.3
203.14264	380.1
203.18291	153.0
204.48422	32.7
205.16039	38.8
205.18977	32.8
207.09048	52.8
207.13611	218.9
207.1714	195.1
207.20717	72.3
209.08618	46.3
209.15251	242.7
211.14992	114.0
211.17633	19.3
211.60477	15.3
212.11272	104.2
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214.16389	144.3
215.10017	63.1
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215.17862	543.9
215.22797	19.1
217.12389	20.0
217.15674	401.2
217.19664	256.1
217.91959	35.1
218.19473	97.4
219.13666	224.5
219.21077	430.7
219.36975	21.3
220.21198	77.0
221.15372	684.9
221.2097	17.8
223.17439	251.6
223.22331	7.1
224.17284	53.9
225.16219	418.8
227.14893	33.3
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227.24585	20.2
227.28368	19.8
227.76894	50.1
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230.28694	11.0
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231.21089	1636.4
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232.21338	266.0
232.27341	9.2
233.15099	90.8
233.19661	75.6
233.22713	242.1
233.52866	269.0
233.61298	13.0
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235.20079	30.8
237.16457	87.2
238.8735	52.0
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241.1613	202.4
241.19286	491.2
241.26477	7.0
242.2052	56.6
243.1696	135.6
243.20901	123.9
243.50139	54.4
243.56049	20.1
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245.68282	12.9
245.80049	46.0
246.01573	48.9
246.46764	57.2
247.16624	94.2
247.23859	153.1
249.13948	57.2
249.18307	175.1
249.22133	116.1
250.88893	69.4
251.20177	107.2
251.22888	39.5
253.60457	34.0
255.16989	151.1
255.20975	503.5
256.18176	45.2
257.19257	178.6
257.8924	104.1
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258.26697	20.3
259.16827	154.6
259.20505	1003.6
259.26239	30.2
259.31854	101.1
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261.21909	45.9
262.18527	158.9
263.19846	392.4
265.02808	59.2
267.21286	132.3
267.82632	27.8
269.19016	150.8
269.22552	73.9
271.16034	107.0
271.20432	217.4
271.24234	354.5
271.30936	5.1
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273.18704	86.4
273.21664	668.6
273.5903	22.1
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273.70291	49.0
274.22342	148.4
275.20233	260.1
275.26434	6.0
276.6329	27.5
277.21582	1226.9
278.13931	23.3
279.21829	83.3
279.26236	89.5
280.1962	45.2
281.21582	16.0
281.82846	19.4
283.20258	296.0
285.25555	96.3
287.20029	494.0
287.23682	294.0
287.26544	296.0
287.31934	6.0
289.21436	130.2
291.1936	126.0
291.23227	1094.2
291.3028	11.9
291.68146	51.3
291.79901	27.0
292.22675	37.9
292.52902	143.3
293.21545	97.0
294.22253	97.9
295.24228	473.5
295.46365	19.2
297.2251	88.0
297.25781	2659.6
297.48752	7.0
297.58115	16.6
297.74387	14.2
298.19009	69.9
298.25687	62.8
301.21191	62.0
301.25159	120.8
301.29193	78.6
301.90164	105.8
301.93808	15.2
303.07516	15.1
303.23346	60.5
303.53223	16.7
303.60669	17.5
307.08124	196.0
307.14502	7.4
307.88748	13.0
311.22263	52.0
311.27081	943.1
311.33234	13.2
311.7066	49.0
312.27103	117.1
312.34238	6.0
313.25073	733.5
313.31815	8.2
314.25195	92.1
314.82602	25.8
315.22873	200.5
315.26694	1962.6
315.94727	20.7
316.27005	175.3
318.08826	148.0
319.2254	125.0
321.25333	464.1
321.32104	5.0
321.35211	9.0
322.25894	85.8
322.80627	15.0
327.25763	43.1
327.33942	26.1
328.06335	30.0
328.79477	77.1
329.2305	109.2
329.2836	1516.7
329.35693	20.6
330.28424	50.0
330.51126	57.8
331.1944	141.5
331.26041	1297.3
331.3291	18.1
331.5748	20.3
331.86615	9.0
332.03867	90.6
332.26688	198.4
332.35431	55.0
333.2774	944.3
334.18253	41.6
334.28262	72.1
339.20557	43.2
339.27011	1257.3
339.35162	7.0
340.27081	145.3
343.1633	43.7
347.24292	41.6
347.29541	235.9
354.90115	48.1
355.24225	110.4
356.77036	46.0
357.27814	4204.3
357.45358	18.3
357.51956	55.4
357.6398	15.2
358.25012	48.1
358.28174	585.7
358.47272	38.1
360.04218	16.2
375.17068	99.9
375.24649	173.3
375.28741	1501.5
375.32349	503.9
375.54727	9.2
375.70984	30.1
375.79666	17.0
376.31854	425.6
377.07071	7.3
377.92996	10.0
378.38306	24.0
389.74356	12.2
395.28989	14.2
412.96982	68.4
471.14493	25.0
478.31921	120.6
478.37143	13.2
506.35822	55.4
630.5235	15.8
654.93689	45.6
673.78375	42.4
1137.52502	64.4
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GVD
PEPMASS=375.291382
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -60.0191; sirius atomic difference: -2C, -4H, -2O; buddy atomic difference: -2C, -4H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GVD
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GVD
SCANS=612
ADDUCT=[M+H]+
EXACTMASS=374.284081835938
FORMULA=N/A
SPLASH=splash10-0a7j-2795000000-921869054a282ea4734d
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
43.05453	453.8
43.07799	12.3
43.19221	18.0
55.05216	41.5
57.07129	732.5
57.11295	13.2
62.05892	122.1
62.08046	5.0
67.05343	23.1
69.07023	612.4
70.07389	27.2
71.08447	221.0
71.11397	18.4
71.44343	33.6
79.05319	242.9
81.06883	404.8
83.08536	500.6
83.10927	30.0
83.12195	22.0
85.06509	12.0
85.10143	78.0
86.09668	8.1
87.04227	88.7
87.07645	8.0
91.05465	54.7
93.07037	421.1
94.07368	84.2
95.04417	142.1
95.08594	236.7
97.06532	391.5
97.099	178.7
98.97304	154.9
99.01852	5.0
99.08005	355.5
99.12012	17.0
105.06866	234.2
105.10034	12.2
107.08571	290.6
109.06614	151.0
109.10108	341.6
111.07851	58.4
113.09719	264.8
113.1252	36.9
113.13802	18.2
117.07105	270.3
117.11549	8.2
117.26989	12.2
119.08621	496.9
121.06009	178.2
121.07425	54.1
121.10085	273.0
124.05148	118.2
124.1196	157.1
125.0603	244.1
125.12092	9.0
127.46182	30.2
129.09222	20.5
129.45026	16.9
131.04605	85.3
131.08516	118.0
133.10152	502.6
133.14606	11.1
133.18176	65.5
133.4512	10.1
135.08073	143.0
135.11792	325.4
135.25262	22.0
137.06122	202.2
137.09631	6.4
137.13	186.7
137.16197	12.3
139.07413	236.7
139.1189	7.0
139.70546	20.0
143.08415	90.8
145.09328	154.5
146.0708	79.9
147.1169	597.6
147.15688	15.6
149.13005	796.9
149.34531	36.1
151.08701	62.6
151.14783	54.0
151.41365	25.6
153.09273	247.9
155.1026	54.1
157.10059	444.6
158.96779	21.2
159.11325	272.6
161.13242	646.5
161.19193	13.1
161.58476	75.0
162.13539	30.9
163.14616	196.9
163.18539	12.8
165.09274	38.4
165.12898	44.2
166.99535	147.4
167.07028	66.0
167.14587	97.2
171.06752	44.1
171.11588	157.4
173.09453	221.9
173.13538	183.0
175.10785	84.9
175.14584	888.6
175.3056	31.6
176.14827	210.3
177.11278	64.9
177.15909	209.3
179.1398	108.3
181.08647	239.7
181.12289	207.2
183.11624	116.8
185.13422	173.1
187.00027	33.0
187.14464	283.3
188.11589	130.1
189.0872	221.8
189.12703	311.9
189.16295	435.9
189.21826	13.0
191.18169	287.5
191.24232	9.0
192.95894	138.3
193.12083	97.9
193.15782	68.2
195.13704	177.9
195.20613	10.1
195.68744	16.2
196.13742	33.8
197.13139	143.4
199.11761	73.1
199.1483	244.1
199.67961	15.8
200.14919	58.4
200.89914	88.6
201.12802	75.4
201.16107	216.1
203.0493	114.6
203.14363	367.4
203.17183	53.0
205.15488	151.5
205.19171	133.5
206.03773	118.3
207.13203	94.5
207.17651	77.1
207.30559	15.2
208.1344	90.8
209.14868	74.8
213.16341	309.5
213.21368	5.4
215.13991	78.1
217.15521	158.3
217.19275	453.7
217.56967	8.1
218.19287	65.8
219.13989	102.4
219.21249	106.1
220.35356	44.1
221.15207	177.1
223.16345	43.2
225.16325	130.5
227.17685	738.6
227.35138	21.1
227.67661	22.1
228.89075	168.0
229.15677	99.6
229.19641	332.6
229.24825	8.0
229.8923	134.3
229.92772	13.2
231.13513	40.8
231.17711	146.0
231.21156	1888.5
231.26866	34.8
231.34328	32.1
231.49677	9.0
231.5443	14.4
232.21158	63.0
233.22813	254.0
233.28862	9.1
233.45996	60.5
239.1528	122.5
239.1671	86.6
239.72215	24.0
239.81873	38.8
241.15582	83.3
241.19211	639.1
242.19719	353.5
243.17392	95.1
243.21092	207.8
244.17961	91.1
244.21362	75.8
245.15314	52.0
245.18533	100.2
245.2263	655.1
245.27824	14.0
245.48003	13.0
245.5466	17.0
246.22957	169.8
247.16638	103.0
247.24284	38.1
249.17685	39.0
253.18919	37.7
255.17308	242.0
255.20866	173.4
257.19168	286.0
258.68015	35.4
259.16702	57.0
259.20117	236.0
259.92941	45.6
260.21521	41.7
260.38956	13.6
261.21384	126.8
261.26031	46.7
261.98471	31.0
263.20312	138.0
265.19403	167.7
265.21191	127.9
265.25583	6.1
266.95868	92.8
267.20325	107.0
269.19403	26.0
269.22516	42.9
271.10565	246.3
271.23843	125.0
273.1842	64.0
273.22034	421.1
273.27716	10.0
274.22723	180.0
275.19803	36.7
277.21313	568.1
277.28879	16.5
277.33493	6.3
277.84335	29.1
279.22937	552.4
279.42905	27.1
282.82809	103.4
283.10855	49.8
283.19849	127.2
283.80801	87.3
285.25452	132.3
287.1994	192.3
287.47131	27.0
287.79382	44.8
289.24396	39.2
291.19305	34.2
291.23285	965.2
291.6676	51.0
291.94147	32.0
294.14502	113.6
295.2388	225.5
296.00171	18.6
296.12299	17.4
296.25781	10.1
296.55103	6.1
297.21909	189.0
297.25674	1652.2
297.32364	17.2
298.21964	39.6
298.25879	98.3
301.2131	32.8
301.29013	40.1
302.21497	124.0
302.25107	11.0
303.22247	31.6
305.25201	254.3
311.27271	449.0
311.33835	11.1
313.25076	414.8
313.31165	6.2
314.25101	174.5
314.75934	22.2
315.17908	23.8
315.2684	1142.1
315.33957	15.2
315.72769	5.0
316.26779	75.1
316.49542	27.0
321.25882	44.0
322.5874	23.2
327.83295	55.5
329.28519	587.9
330.28693	63.9
331.26065	995.8
331.3226	17.2
332.26144	51.8
333.28079	356.2
333.79459	17.0
338.98148	52.2
339.26511	849.1
339.81253	73.4
340.26169	40.2
343.04672	15.2
343.70792	21.1
347.29343	128.6
355.02737	52.7
357.20453	18.5
357.27774	3077.9
357.36185	21.0
357.58356	22.3
357.6312	55.5
357.72299	16.0
358.28534	102.1
358.43729	36.8
375.11621	68.4
375.20508	68.8
375.2507	50.2
375.29288	1034.2
375.36108	138.1
375.53915	20.3
375.797	86.4
375.82236	24.7
376.31339	300.2
376.36969	24.5
376.44388	8.0
376.82184	12.1
488.34549	121.5
491.0499	6.1
538.33063	114.0
585.57086	41.4
611.4668	11.1
709.99506	19.1
714.86768	29.0
770.32422	28.0
875.25909	26.1
949.90515	27.8
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GVE
PEPMASS=377.306126
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -58.0044; sirius atomic difference: -2C, -2H, -2O; buddy atomic difference: -2C, -2H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GVE
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GVE
SCANS=613
ADDUCT=[M+H]+
EXACTMASS=376.298825930343
FORMULA=N/A
SPLASH=splash10-004j-4926000000-23d9bc13787629ec2222
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive HF-X
IONIZATION=ESI
CHROMATOGRAPHY=LC
53.00303	913.0
53.03944	1020.2
55.01874	1115.1
55.05499	10040.7
56.2972	793.6
57.03431	4758.5
57.07066	13976.8
57.57457	637.5
57.78629	676.7
58.07397	764.5
59.04986	2835.5
60.03031	722.1
60.0354	671.2
62.43486	742.2
64.95816	752.4
65.03938	1077.0
67.05302	898.4
67.05498	19276.0
67.59409	741.6
67.6189	634.4
69.03419	2460.8
69.07063	28062.6
70.06589	784.8
70.07388	966.4
70.41772	747.1
70.45359	712.0
70.47095	740.3
70.48627	848.8
71.0499	4443.7
71.08627	12508.9
72.08965	971.5
73.02913	1815.0
73.06546	2681.0
74.33605	643.0
75.04451	686.6
79.0549	7602.2
80.0585	738.5
81.03436	709.9
81.07056	38645.9
82.07385	2896.9
83.0498	5360.3
83.0862	22493.2
84.08923	1302.8
85.02898	2499.4
85.06545	7351.2
85.10186	6041.1
86.21143	697.3
86.82198	724.7
87.0446	2669.1
89.0574	1122.9
89.06036	13425.6
90.97697	820.9
91.05477	4414.5
91.05743	689.8
93.07047	16830.5
94.07381	1297.5
94.08064	690.9
94.32417	667.5
95.04971	4686.2
95.08611	53904.2
96.08945	3458.9
97.02898	838.7
97.06532	15143.2
97.10175	18180.9
98.06042	1097.3
98.10532	762.9
99.04461	10708.0
99.08098	9421.2
100.08434	924.3
101.06026	5966.1
103.05067	899.4
105.00173	676.3
105.07043	9612.4
105.79781	719.5
106.95085	1704.2
107.04942	1475.5
107.07066	1063.7
107.086	24221.8
108.08926	1892.4
109.06528	10114.7
109.09723	1395.5
109.10163	52285.3
109.10489	842.2
109.10601	1669.0
110.10501	5197.4
111.04427	3862.4
111.07691	1105.2
111.08088	13840.1
111.11721	8384.4
112.08428	849.8
112.12058	979.4
113.06017	8004.5
113.09642	3031.9
115.03909	1176.3
115.07584	6283.0
117.05473	2049.1
117.07016	2449.3
119.04932	941.6
119.08588	14094.6
120.08908	1391.4
121.06506	3119.9
121.10151	33725.6
122.10487	3493.0
123.04477	817.8
123.08077	18354.6
123.11192	879.9
123.11715	34935.9
124.07581	776.0
124.0841	1473.7
124.12032	2725.5
124.62661	654.3
125.06	5136.7
125.09645	8611.4
125.13277	2733.4
126.09986	757.1
127.07569	3290.3
127.11192	3230.2
129.05492	1180.2
129.07016	1343.9
129.09116	3205.6
131.07033	1446.9
131.0858	7019.3
132.08919	940.7
133.06493	2012.8
133.08612	6550.1
133.10139	17391.9
134.10458	1965.9
135.0807	6689.9
135.11705	26810.9
136.1201	2244.5
137.05981	2661.1
137.09624	10962.0
137.13269	16478.0
138.13574	1508.2
139.07558	5824.1
139.11186	8286.2
140.11501	807.6
141.05476	697.1
141.09117	5197.8
141.12721	783.2
143.07053	1490.8
143.08582	2457.6
143.10678	1300.2
145.065	792.7
145.10136	9217.4
146.10432	1067.8
147.08067	3871.1
147.11696	16621.3
148.12022	1619.4
149.024	767.3
149.06	1640.6
149.0965	6859.9
149.13271	19359.9
150.13593	1650.0
151.07555	3574.3
151.09663	3894.4
151.11194	10655.5
151.14827	10460.0
152.11507	854.4
152.15195	1171.0
153.05467	1670.7
153.09103	4692.9
153.12764	4214.2
154.13115	1005.5
155.07056	824.5
155.08618	1267.5
155.10672	3340.0
155.14305	873.1
156.13832	1116.3
157.08597	3345.5
157.10149	4616.6
159.08055	1409.9
159.11703	10993.2
160.1205	1372.1
161.09624	4754.0
161.13261	12463.7
162.13617	1181.5
163.07533	3127.4
163.11208	8104.8
163.1483	13123.9
164.11522	1035.6
164.15176	1490.0
164.47185	679.2
165.05424	860.6
165.09123	4455.0
165.12779	6290.6
165.1636	4640.7
166.13068	1079.8
167.07021	1411.8
167.10725	4353.5
167.14317	2246.2
169.08614	2970.9
169.10129	2487.8
169.12253	1536.2
171.08057	976.7
171.11674	4498.6
172.1203	1061.3
173.09618	2833.3
173.13292	8970.2
174.13611	1508.8
175.0752	1113.9
175.11203	4943.8
175.14832	10259.9
176.15158	1131.2
176.21964	836.8
177.09123	1973.1
177.11237	1328.5
177.12766	7081.3
177.16403	9551.0
178.16757	1091.2
179.07007	911.1
179.09221	865.6
179.10701	4267.5
179.14325	5312.1
179.17969	2519.1
181.08568	2040.9
181.1015	1075.6
181.12238	3458.8
181.15877	2143.9
183.08072	918.9
183.10179	1289.2
183.11717	3445.1
185.08104	1026.0
185.09671	1927.9
185.13298	4313.1
186.13565	939.4
187.1118	2981.5
187.1483	6843.9
188.15176	795.7
189.091	1295.1
189.12778	4501.6
189.16396	6676.5
191.0692	905.0
191.10689	2651.1
191.14337	5261.0
191.17978	6281.8
193.08514	1496.7
193.10138	1220.8
193.1228	4003.3
193.15912	3808.8
193.19525	1035.9
195.10155	1228.5
195.12372	8798.5
195.13774	3703.1
195.17357	774.7
195.97075	836.6
197.09645	832.7
197.13283	3192.7
199.0963	969.0
199.11205	1320.9
199.14833	3750.7
200.20131	731.1
201.12764	3051.6
201.16388	3794.2
202.16768	1344.3
203.10649	1006.2
203.12839	768.2
203.14304	3076.7
203.17979	4110.1
205.08514	1243.5
205.12224	3133.3
205.1588	4532.9
205.19501	4241.8
206.12604	1060.5
207.1017	1002.4
207.11778	1283.5
207.13794	2781.3
207.17441	3418.6
207.2113	869.6
208.14137	882.5
209.07973	1834.5
209.09596	874.9
209.11679	1297.2
209.13257	2893.0
209.15309	1609.6
209.18964	933.6
210.44063	2181.4
210.45172	763.4
211.07594	765.7
211.11185	1849.3
211.13506	660.9
211.14835	2918.2
213.09044	761.2
213.12753	1145.5
213.16415	2352.0
215.10655	1380.0
215.1433	2242.0
215.17982	3220.6
217.08574	849.9
217.12271	1067.1
217.15909	2903.0
217.19548	3212.0
219.10156	818.7
219.13792	1650.3
219.17496	3816.6
219.21107	2404.5
221.11713	1501.3
221.13232	1744.8
221.15363	2979.2
221.19072	4088.5
223.09398	876.3
223.11208	1831.8
223.14865	2164.7
223.16945	2204.1
225.1279	1621.5
225.16394	2470.9
227.14284	1285.4
227.17992	1681.5
227.20047	910.5
229.12184	1528.9
229.15858	1549.1
229.19557	1850.7
231.13808	1938.2
231.17447	1838.2
231.21092	2395.4
233.15392	1848.2
233.19028	2894.3
233.22675	673.7
235.13281	948.3
235.14807	1397.8
235.16925	3078.7
235.20586	3284.4
237.16368	1440.2
237.185	2371.6
237.22156	1144.2
239.14316	1151.9
239.17987	1251.9
241.12251	1546.3
241.15863	1290.2
242.92574	779.1
243.13824	1704.0
243.17464	1043.6
243.21024	989.0
245.11827	1024.2
245.19002	1438.4
245.22675	1980.7
247.14819	1705.8
247.16946	2587.7
247.2057	3088.7
247.24297	864.4
249.14874	765.3
249.16391	1520.7
249.18477	2671.8
249.22151	3008.4
251.14328	974.9
251.16412	994.8
251.17923	998.4
251.20085	2479.9
253.12311	778.0
253.15868	1167.5
255.13821	907.5
257.11826	1138.4
257.19016	1556.2
259.24191	1088.3
261.16449	1228.8
261.18512	2855.9
261.22122	2547.4
263.1283	756.7
263.14328	937.2
263.16495	713.1
263.2002	2815.5
263.23688	2983.1
265.15921	1793.9
265.21671	1790.5
267.10022	666.3
267.13785	1230.8
267.17493	1200.5
269.19135	795.2
271.16904	1008.5
271.20703	935.4
273.14767	926.7
273.18518	720.0
273.22098	1557.2
275.17896	792.8
275.2002	2182.8
275.23685	1526.5
277.14127	751.5
277.15881	1420.3
277.17719	717.0
277.1958	1028.0
277.21579	1843.0
277.25272	941.5
279.23221	1885.1
281.15454	974.9
281.22656	690.7
285.14917	1078.4
285.22073	947.9
287.23648	1620.8
287.27319	953.0
289.14249	913.1
289.16013	839.6
289.17896	753.6
289.21695	3284.1
289.2515	2834.1
291.15787	1427.6
291.17484	1259.3
291.19406	1665.6
291.2326	4170.7
293.15308	936.4
295.16895	1412.2
295.20538	769.2
299.16351	1287.1
299.23721	1405.2
299.27356	1872.8
301.25284	2091.5
301.28885	3474.2
302.24817	898.6
302.29269	819.4
303.12143	873.7
303.21323	839.2
303.23282	1772.8
303.26816	2920.8
304.23404	933.8
305.19025	1296.1
305.24747	2356.7
307.22656	1273.1
307.26233	981.6
308.2305	1230.2
309.25677	1063.1
311.27274	2574.2
315.26801	2022.2
316.27148	1361.2
317.13733	1041.7
317.19122	1206.5
317.22733	1331.5
317.24707	1990.4
317.284	8701.9
318.28751	1899.6
319.11542	1137.6
319.15234	2455.0
319.1875	1530.0
319.22562	1251.5
319.26343	5918.8
319.29941	4433.8
321.12985	1172.8
321.18613	1253.2
321.24286	993.8
327.2677	5351.4
329.24838	4157.2
329.28345	6740.8
331.15363	907.1
331.29935	2697.7
332.29242	9278.9
333.16849	987.6
333.27786	1648.4
333.29681	1093.5
333.31558	980.4
335.1474	1171.3
335.25659	2406.2
335.29391	1077.4
337.12643	1219.9
338.34122	1804.6
341.28397	2174.0
343.26297	4151.0
343.29935	1332.3
344.26526	5194.5
345.22263	1140.1
345.24341	6348.9
345.27924	26695.6
346.24606	1486.9
346.28268	6297.0
347.23688	914.6
347.25897	11675.2
347.29471	41556.3
348.29794	931.1
349.21729	949.3
349.25168	910.8
349.31024	2331.6
357.31506	1300.5
358.28125	1937.4
358.32028	1568.1
358.34589	1520.5
359.20215	1168.4
359.25793	2481.2
359.29465	15124.4
359.33081	1979.4
360.26031	1227.0
360.29764	4217.1
361.25299	1220.6
361.27475	1562.1
361.31012	6754.7
375.28854	12287.9
375.32724	10129.0
376.17477	1608.3
376.19983	2063.4
376.21201	955.8
376.23563	3043.2
376.29132	18089.3
376.31937	70292.3
376.3576	30127.3
377.15414	7804.7
377.18985	4657.5
377.21112	2522.6
377.24667	12246.9
377.2674	24849.8
377.30484	50846.8
377.34415	10478.1
377.36322	3301.3
378.12723	754.6
378.15768	2355.9
378.19186	2902.0
378.25024	2638.7
378.27042	4595.8
378.30243	16433.5
378.34509	3312.4
379.13409	3635.0
379.17139	14631.0
379.20514	7543.7
379.26236	4560.9
379.28311	18342.0
379.32083	32147.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GVF
PEPMASS=378.322519
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -56.988; sirius atomic difference: -6C, 1H, 1N); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GVF
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GVF
SCANS=614
ADDUCT=[M+H]+
EXACTMASS=377.315218937018
FORMULA=N/A
SPLASH=splash10-002k-6937000000-7c0d3801b36d6a703bfe
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive HF-X
IONIZATION=ESI
CHROMATOGRAPHY=LC
55.01869	4329.3
55.05498	16342.2
55.15099	2275.1
56.17611	2156.0
57.03432	8602.8
57.07064	34393.0
57.25178	2898.8
59.04992	3721.1
66.98114	2356.9
67.05496	29821.0
69.03421	4484.8
69.07059	42133.8
71.04992	6211.6
71.08624	22276.7
72.82585	2160.8
73.02936	2563.8
73.06561	3125.5
75.97871	2182.7
76.01353	2314.6
76.03364	2236.6
79.05492	8355.4
79.41836	2958.3
81.03429	2429.5
81.07055	47052.8
83.04986	5417.9
83.08616	36957.9
83.08876	2669.6
85.02905	2853.1
85.06544	12588.5
85.10192	14606.2
87.04465	241360.8
88.04809	9729.2
89.06029	32331.9
91.05482	8918.5
91.91757	3097.2
92.57743	2191.9
93.07041	23506.6
95.04982	5374.9
95.08605	73062.1
96.08945	4939.5
97.06525	19051.1
97.10165	22887.9
98.10509	2739.2
99.04452	10638.8
99.08106	7744.0
101.06018	7309.4
103.0499	2904.6
105.0705	9684.1
107.07093	2206.3
107.08595	28555.0
109.06513	13159.1
109.10159	72032.9
109.55195	2654.9
110.10505	5870.5
111.04445	5320.4
111.08089	16670.0
111.11731	12603.1
113.06006	10289.7
113.0964	4248.5
115.07578	5533.9
116.3351	2682.7
116.93474	2172.6
117.05508	4661.0
117.07032	4012.5
119.07076	2110.5
119.08595	19529.8
121.06499	5679.9
121.10149	51345.7
122.10485	3199.9
123.0807	21923.4
123.1172	39421.2
123.12236	2735.8
124.08422	3629.7
124.12049	3349.1
125.05998	3924.4
125.09646	11200.1
125.1328	6872.9
127.0758	2818.3
129.09131	3250.0
131.08554	10885.2
132.35789	2519.8
132.72757	2477.9
133.08632	16304.8
133.10132	28726.0
135.08083	7591.3
135.11697	36959.9
137.05984	6139.8
137.09634	13548.3
137.13264	22397.1
139.07561	7136.3
139.11208	9275.5
141.09117	4920.1
143.07074	2952.5
143.08585	3408.6
143.1069	2991.2
145.10127	14210.9
147.08086	4195.8
147.11688	22220.3
149.09639	11889.1
149.13269	31265.8
151.07559	9089.3
151.0968	10480.8
151.11177	14348.3
151.14813	12065.3
153.09117	5001.7
153.12769	7871.1
155.10696	5227.7
156.13832	2373.3
157.10138	4402.7
159.08096	3056.7
159.11705	14840.7
161.09644	5095.7
161.13264	20091.5
163.07513	5300.2
163.1122	5234.8
163.14824	19283.0
165.09059	3880.7
165.12773	10786.0
165.16389	9154.6
167.10713	4190.4
167.14331	4498.6
169.08546	2859.3
169.1013	3655.2
169.12251	3247.2
171.11674	4289.4
173.09648	5285.0
173.13283	14122.6
175.1114	5326.2
175.14859	14303.7
177.12744	5597.1
177.164	9963.9
177.33029	2240.7
179.09146	5304.3
179.10664	5973.6
179.1433	8741.3
179.18011	2822.9
181.08632	2902.3
181.1026	2825.3
181.12257	2764.4
181.15923	3443.5
183.11685	4608.8
185.13269	6444.3
187.11205	4333.6
187.14838	7803.8
189.12779	3747.8
189.16394	11945.1
191.1068	5022.3
191.14337	7059.6
191.17996	9863.9
193.08585	2915.7
193.12233	5697.5
193.15942	5292.2
195.12297	21982.5
195.13814	5021.1
197.1326	4846.5
199.11148	2826.5
199.14839	5416.9
201.12787	2952.1
201.16409	5914.7
203.17986	10619.9
205.08659	2543.2
205.09918	3476.0
205.12166	2586.8
205.15903	6145.3
205.19568	7847.3
207.13832	6177.5
207.17499	4531.9
209.13272	4234.4
209.15427	4178.2
209.55116	8252.7
211.14833	3546.9
215.17953	4878.4
217.15915	3034.1
217.19606	5665.0
219.13805	3548.6
219.17476	5125.5
219.21152	2966.1
220.21437	2313.9
221.13232	2778.4
221.15355	3993.7
221.19029	6271.6
223.14838	4082.6
223.16843	2560.5
225.12891	2853.0
225.16354	2679.3
227.2003	2854.4
229.15829	3301.9
229.19519	5720.3
231.1387	3179.0
231.17419	3502.2
231.21085	2613.6
233.19077	5894.9
235.16937	6465.4
235.20621	4590.1
237.12755	3414.6
237.16391	3677.2
239.17912	2614.4
245.22643	3146.0
247.1691	4546.2
249.16393	2988.2
249.18509	8262.1
249.22163	5050.3
251.14467	4340.0
251.20174	2965.8
257.15372	2924.6
259.19092	3376.7
261.1633	2904.9
261.1857	2992.5
263.20071	11100.6
263.23706	4768.4
265.21671	4565.8
275.20154	3191.3
277.21677	6658.0
279.23181	3705.5
287.14453	2700.0
289.21716	5202.8
289.25214	4342.7
291.17609	3320.3
291.19385	3885.6
291.23178	69057.5
291.26874	5063.9
292.23529	7208.4
293.24774	4357.6
299.23703	2939.0
301.2894	3639.8
303.23227	4853.7
303.26764	3449.6
305.24854	2689.0
311.27332	3922.7
317.24802	8113.2
317.28418	10417.0
319.24347	2914.9
319.26337	56644.8
319.29907	5401.1
320.26727	5149.3
327.23126	5216.7
327.26849	5942.8
329.24774	9637.2
329.28302	13642.3
332.29282	12761.0
335.2569	4852.2
339.15903	4270.4
341.28555	2954.9
343.26227	3303.3
345.24265	24560.4
345.27899	29003.9
346.24609	6382.5
346.28223	8912.3
347.2583	119792.5
347.2948	53377.1
348.26178	13333.7
348.29828	6061.5
359.23529	3227.6
359.25827	5983.0
359.29529	18488.2
360.30038	2662.0
361.31189	18548.9
362.315	2947.0
376.29309	5185.5
376.31989	18457.7
377.1557	6108.1
377.19138	5130.9
377.21219	5042.8
377.2468	11606.5
377.26721	38788.5
377.30426	52862.9
377.34546	13257.6
378.15921	3183.8
378.19083	2669.1
378.21521	4295.2
378.27054	6581.0
378.30023	24155.7
378.34357	4208.2
379.1438	3454.3
379.17065	23717.4
379.20801	14546.7
379.22729	8853.1
379.26312	14938.0
379.28452	24381.2
379.32126	71693.6
380.26605	5017.8
380.29001	3498.5
380.3251	7135.3
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GVG
PEPMASS=378.358779
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -56.9517; buddy atomic difference: -4C, 1H, 5N); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GVG
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GVG
SCANS=615
ADDUCT=[M+H]+
EXACTMASS=377.351479455345
FORMULA=N/A
SPLASH=splash10-004r-5926000000-ca3ec1e99289726c8cec
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive HF-X
IONIZATION=ESI
CHROMATOGRAPHY=LC
53.03938	1091.5
55.01869	726.4
55.05499	9093.6
57.0343	3002.9
57.07066	24818.8
58.07384	670.0
59.0499	2588.3
62.60871	502.0
62.98256	815.7
66.72693	675.9
67.05497	10174.7
68.05829	677.4
69.03423	2101.1
69.07063	20424.2
69.56303	629.2
70.0738	722.7
71.0499	3122.2
71.08627	24460.7
72.08958	1028.0
72.55381	639.8
73.02909	681.2
73.0655	2284.8
75.80452	534.0
79.02171	567.8
79.05248	746.5
79.05481	4140.1
79.74541	630.8
81.03409	859.7
81.07057	23732.7
82.07387	985.6
82.94534	755.1
83.04982	2966.0
83.0862	18482.4
84.08942	1069.3
85.02917	1026.7
85.0655	3943.2
85.10184	15442.4
86.10542	669.6
87.04463	2022.8
89.06035	70388.7
90.06364	2140.1
90.97723	2162.6
91.0548	3060.0
93.07048	7885.3
94.07394	913.9
95.04974	2187.0
95.0861	32039.1
96.08939	2763.1
96.99166	567.6
97.06534	10213.5
97.10172	16628.4
98.10504	1009.9
99.04459	5368.9
99.08089	3970.7
99.11726	1462.2
100.0477	748.1
100.07595	726.1
101.06018	3021.4
105.07035	4249.4
106.11329	589.0
106.95111	3572.4
107.07088	4729.4
107.08603	14546.4
107.446	659.7
107.96735	2088.0
108.08942	1383.4
109.06528	4977.5
109.10165	30657.3
110.10513	2049.5
111.0446	2523.9
111.08076	7033.0
111.11733	9573.5
113.06006	4459.2
113.09644	1512.7
114.09166	1039.7
115.03933	1115.1
115.07571	2883.6
117.07066	1134.3
119.08586	7557.9
120.08924	1359.9
120.34504	689.4
121.06522	2208.2
121.10156	14354.4
122.10487	1589.6
123.04223	2184.0
123.08076	10419.4
123.11718	18239.7
124.0839	1085.9
124.12046	2154.8
125.0602	3218.2
125.09641	4939.2
125.13284	2816.7
127.07571	1184.2
127.11207	1401.9
129.09148	1601.4
130.08649	2887.6
131.0704	892.2
131.0858	3287.8
133.08618	24172.0
133.10143	8444.2
134.08917	925.1
135.08063	3195.5
135.11703	15062.5
136.12035	882.8
137.05949	2045.8
137.09634	7959.5
137.13264	8500.3
138.09961	721.5
138.136	1439.9
139.07571	3034.7
139.11192	3724.6
141.0912	1732.5
141.12776	713.3
143.07039	756.4
143.0858	1193.8
145.1012	3805.6
147.0806	1247.2
147.11699	7512.7
148.12064	1028.2
149.02365	963.3
149.06013	1041.7
149.09645	3491.1
149.13263	11070.7
150.13589	1453.3
150.14206	583.6
151.07552	1809.1
151.09673	63315.1
151.11142	4950.9
151.14827	5630.8
152.07117	693.1
152.09999	3861.9
153.05463	829.6
153.09122	1962.1
153.12737	4356.8
154.09459	748.0
155.10707	1866.0
157.08617	872.8
157.10146	3304.0
158.9646	1645.7
159.08084	1183.4
159.11714	5957.9
161.09627	1880.4
161.13278	6720.4
163.07448	1549.2
163.112	3033.5
163.14835	6203.5
164.10771	677.4
164.11491	726.7
164.15166	1375.7
165.09119	2269.6
165.12784	2879.7
165.16408	3137.7
167.10687	2041.4
167.14322	2015.6
168.08429	13378.2
169.08688	2128.5
169.1015	1411.5
169.12306	1194.9
171.11705	2638.0
173.01888	992.0
173.09669	2031.0
173.13258	4202.3
174.93845	1754.6
175.03455	1619.5
175.07558	772.5
175.11217	2253.2
175.1485	4950.6
177.09039	1862.4
177.11276	1414.3
177.12766	2916.5
177.16391	4387.7
179.10674	1950.8
179.14294	3282.1
179.17967	1752.5
181.08516	796.8
181.12274	2195.0
181.15913	1081.7
182.10004	1451.1
183.11717	2278.0
185.1328	1984.1
187.11211	1496.0
187.14853	2662.5
189.09067	1121.1
189.12773	2053.4
189.16422	3415.1
190.16753	773.5
191.06892	847.6
191.10716	1444.1
191.14331	1686.6
191.1799	2805.1
193.08395	1540.2
193.12254	2874.3
193.15923	2628.3
193.19553	1125.0
195.10115	1013.1
195.12326	11699.3
195.13864	1382.6
195.17493	982.9
195.97095	987.0
197.11751	830.4
197.13277	1336.4
197.15349	801.7
199.11241	845.8
199.14859	1004.1
201.12801	818.0
201.16447	2161.0
203.10675	1316.1
203.14372	1012.9
203.17966	2834.7
205.08519	1112.3
205.12215	741.3
205.15887	1463.1
205.19545	1811.4
207.10007	839.1
207.13771	1249.1
207.17487	1428.8
207.21126	641.0
209.07933	2294.2
209.11746	823.5
209.13231	1103.8
209.15427	1039.8
210.13206	805.6
211.11211	822.1
211.14871	1696.8
213.12785	998.6
213.16414	1231.6
215.17996	1894.7
217.16032	611.8
217.19514	1393.1
219.10051	792.7
219.13898	1175.0
219.17421	1390.1
219.21153	929.9
220.17899	579.1
221.07988	642.4
221.11702	945.2
221.13281	600.9
221.15414	1323.6
221.1902	901.5
223.09488	728.1
223.1698	1657.3
227.10748	812.7
227.14532	652.8
227.18018	797.4
229.12186	1413.9
229.15871	786.0
229.19569	1360.9
231.13708	2068.6
231.17471	677.4
231.21075	3815.2
233.11578	1202.6
233.13081	768.5
233.15376	979.8
233.19077	1197.7
235.13135	1469.8
235.16951	1249.5
235.20641	932.9
237.12741	726.2
237.18556	1416.0
239.10689	992.6
239.14355	1042.7
239.16412	1217.9
241.21585	745.4
243.13925	1062.8
243.21078	896.1
245.22678	1108.4
247.14845	769.7
247.16922	4351.6
247.2065	1548.8
248.17374	796.1
249.1106	1641.8
249.16248	852.2
249.18492	1901.8
249.22122	2839.7
251.20076	1067.7
252.17862	1274.4
253.12283	648.0
253.15976	732.7
257.11795	956.0
257.22635	741.8
261.11105	847.1
261.18512	984.0
263.16422	709.8
263.20105	2347.3
263.23788	1201.2
265.15887	817.7
265.2168	1037.4
271.16965	633.4
273.18451	725.0
275.1265	673.0
275.20041	1158.3
277.21692	2032.2
279.23291	951.0
281.15387	1231.7
281.24854	934.5
289.14264	1734.1
289.1792	1057.2
289.2171	1055.0
289.2515	1403.1
291.15756	2381.6
291.1933	1705.8
291.23196	7560.2
292.2363	843.9
293.24686	864.6
299.27417	775.5
299.2941	1239.6
301.14233	762.2
301.28958	746.4
302.46317	611.4
303.23178	1067.7
303.26932	1480.8
303.30573	1969.3
305.24762	1335.8
309.49313	626.4
311.27432	681.0
313.27423	1980.3
317.13757	988.6
317.2847	2233.1
318.28033	1133.1
319.11594	1410.5
319.15244	3494.3
319.19006	1634.6
319.22455	1082.5
319.26349	2076.0
319.30017	2676.1
321.13113	2500.2
321.16833	1632.6
321.28006	828.7
321.31567	2427.9
327.26953	2536.7
329.13599	760.3
329.2843	2441.0
331.29959	1235.1
332.29218	4788.9
333.16766	1275.6
333.29688	1388.5
337.16251	1249.1
338.34207	14844.4
339.28732	1297.9
339.34616	1915.1
345.24347	1364.3
345.27893	12101.7
346.22055	5318.8
346.28262	3021.8
347.25879	2675.4
347.2948	13085.9
348.29816	2032.3
359.25745	2361.9
359.29517	7853.8
359.33109	1397.8
360.29825	1710.4
361.12891	931.1
361.16281	1247.3
361.27579	1582.6
361.31	5481.9
361.33228	16534.2
362.33591	3622.0
366.69931	723.3
376.31967	3319.9
376.35483	3991.7
377.11929	1242.1
377.13181	1181.1
377.15652	8757.2
377.1933	8894.7
377.23065	3035.6
377.26379	9465.7
377.30536	32611.2
377.34424	8283.1
377.36365	1183.7
378.15961	2096.1
378.1922	2628.1
378.24713	40970.8
378.30197	12809.5
378.34421	2533.3
378.36847	717.4
379.13821	6537.3
379.17349	28389.3
379.20999	15907.4
379.24899	11344.7
379.28329	27854.1
379.32339	9756.0
380.14465	1291.0
380.17487	3873.2
380.21265	2530.5
380.24411	1375.8
380.28467	3026.0
380.32608	1306.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GVH
PEPMASS=379.102203
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -56.2083; buddy atomic difference: -8C, -24H, 4O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GVH
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GVH
SCANS=616
ADDUCT=[M+H]+
EXACTMASS=378.094903369141
FORMULA=N/A
SPLASH=splash10-00di-0019000000-1d30145bf80c4b481195
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap Velos
IONIZATION=ESI
CHROMATOGRAPHY=LC
85.1335	16.0
99.03612	7.0
99.99755	40.6
106.06009	19.0
123.16965	68.4
139.24895	54.9
146.76721	9.4
149.21628	20.7
151.07782	13.9
153.22334	22.6
155.02283	63.1
167.12906	36.0
194.98569	222.1
198.11172	11.7
209.48068	44.4
216.59781	11.7
217.34775	24.7
224.7955	43.1
250.22986	22.6
251.21927	29.4
254.552	34.6
256.21469	82.8
257.20407	127.0
259.13556	19.6
259.93137	21.4
261.21213	26.2
263.54416	73.8
265.1088	9.4
269.18478	20.8
272.38007	56.5
277.43744	41.5
279.36905	73.6
281.17075	75.7
282.20258	22.2
289.2092	6.3
298.09772	26.3
300.33298	23.6
301.06021	21.4
303.28058	26.7
305.43448	12.9
307.30447	46.8
311.29248	12.6
315.30466	78.3
317.31442	51.9
318.21518	47.5
319.23434	264.6
320.29865	157.5
321.03583	2588.7
322.01166	65.9
323.1264	31.9
329.28433	154.9
331.34744	12.6
332.40402	48.5
333.146	129.2
335.26514	39.6
336.35989	173.7
337.20364	72.2
343.21829	188.0
344.14243	21.6
345.02332	35.2
347.29333	382.3
348.17499	11.5
351.44281	133.5
358.64053	26.4
360.42279	81.8
361.15341	824.8
362.99774	73.2
370.7626	930.7
378.18735	566.4
379.3446	96.8
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GVI
PEPMASS=379.236897
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -56.0736; sirius atomic difference: -10C, -8H, 4N, -1O, 1S; buddy atomic difference: -2C, -12H, 2N, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GVI
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GVI
SCANS=617
ADDUCT=[M+H]+
EXACTMASS=378.229596795357
FORMULA=N/A
SPLASH=splash10-0f89-5591000000-4cfcb4edc1c3f2cfde9f
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
54.82729	1828.9
57.07062	65718.2
58.06595	2265.5
59.03215	5661.7
61.01131	12143.7
62.99032	3166.0
69.0707	6492.4
71.08642	86400.6
72.87413	1900.8
73.04731	4403.9
75.02653	24428.2
77.00579	20448.1
77.81445	1684.7
79.02166	5860.5
80.35206	1915.6
80.51283	1684.8
81.07072	4760.4
83.08618	13032.5
85.10192	38184.2
88.79325	2041.1
89.06054	17984.6
91.05765	8729.5
93.03677	18794.4
95.01608	69246.5
96.01644	3326.2
96.99563	5606.5
97.10194	15117.8
99.06304	8241.6
101.04199	4562.6
103.05801	6930.7
105.07365	7317.6
107.05231	6823.4
109.03236	30924.8
110.03144	7031.7
111.01129	49527.5
112.03203	2895.6
113.13213	3661.2
115.05773	6874.0
117.07384	29766.5
119.05237	16308.0
121.10109	2472.9
123.11665	5798.1
125.02635	6663.7
125.13249	5919.7
127.02427	3569.9
127.14793	2500.4
129.07324	2406.5
130.42874	1948.9
131.08861	11282.1
133.06773	33964.9
135.08333	7776.0
137.06296	8280.9
138.98691	3141.6
139.14867	3169.8
145.06793	8329.6
147.08406	28961.6
149.06294	4437.8
151.07854	11653.0
153.1281	2112.0
156.99924	15395.9
157.99854	8384.9
158.9959	7925.9
159.5851	2105.7
161.09839	10174.1
163.07938	22722.5
165.09483	8902.7
173.42506	2099.6
175.03917	2197.9
175.14905	2952.1
177.11328	2594.5
179.10846	2319.1
181.81229	2140.1
182.09637	3474.8
195.12172	11786.0
206.09601	2068.1
232.07738	332255.9
233.07988	27718.8
250.08643	275195.9
251.09087	28018.3
279.25076	5018.2
297.26224	10676.7
300.28094	2515.0
301.29028	2333.3
311.27335	3582.8
315.27014	24400.8
329.28635	36678.0
330.29138	5066.4
333.28342	15378.7
347.29538	36562.9
348.29749	3073.7
361.31439	4016.0
378.29233	2873.5
379.36227	2277.5
380.33124	3454.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GVJ
PEPMASS=379.246606
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -56.0639; sirius atomic difference: -4C, -8H); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GVJ
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GVJ
SCANS=618
ADDUCT=[M+H]+
EXACTMASS=378.239306008552
FORMULA=N/A
SPLASH=splash10-003r-3839000000-66832a9231ee3cc3152e
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive HF-X
IONIZATION=ESI
CHROMATOGRAPHY=LC
50.0685	1378.7
55.01855	2975.8
55.05495	12254.3
57.03423	4017.5
57.07063	19854.1
59.04985	4351.4
59.49985	1250.3
61.85141	1452.4
62.64501	1248.0
67.05492	12519.6
69.03423	4337.1
69.07056	26041.4
70.07389	2444.3
71.0498	5428.6
71.0862	18852.6
73.06546	2873.4
75.92625	1348.1
79.05491	7684.4
80.04944	1531.4
81.07052	34186.2
82.07394	2959.4
83.04977	4006.6
83.08612	21524.7
84.08941	2089.8
85.02913	1823.0
85.06539	11361.8
85.10177	9208.1
87.04456	5346.2
89.06027	31954.1
90.06366	1706.1
91.05466	3873.2
93.07041	15285.2
94.80932	3162.1
94.81258	2678.9
94.81723	1524.3
95.04965	6005.3
95.06407	1693.4
95.08601	41625.7
95.31329	3064.8
95.31635	2454.7
96.08931	4234.4
97.06532	12401.9
97.10168	15554.8
98.10499	1885.3
99.04443	6484.2
99.08089	6628.2
101.06003	3943.4
105.00093	1832.0
105.07022	12219.3
107.04955	2168.1
107.07063	3958.4
107.08593	23628.1
108.08926	2568.2
109.06521	10490.3
109.10154	41295.0
110.10488	3181.4
111.04436	5461.6
111.08071	11243.5
111.11705	9464.7
113.06001	5155.0
113.09651	2653.8
115.03918	3113.4
115.0758	4538.4
116.34093	1529.0
117.05493	5196.5
117.07015	2106.8
119.01631	2051.1
119.08578	19929.3
121.0652	7123.3
121.1014	33351.3
122.10484	2172.8
123.08068	20411.0
123.11705	24728.7
124.12005	2586.0
125.06004	4877.4
125.09636	7861.6
125.13256	1546.0
126.09967	1505.6
127.07558	3956.7
127.11193	2550.9
129.05484	4211.9
129.07001	4085.0
129.09116	4304.1
131.08571	7728.7
133.06502	4860.1
133.08614	18684.2
133.10132	18479.4
134.10483	1942.0
135.08058	8657.2
135.1169	25162.2
136.08392	1520.0
136.12024	2118.6
136.23479	1342.9
137.06007	2360.2
137.09618	19431.2
137.13261	9249.9
138.13614	2410.5
139.07562	6901.8
139.11162	8186.8
141.09117	3694.6
143.07042	2661.7
143.08575	6335.4
143.10715	1786.1
145.10117	11674.9
147.08061	5337.0
147.11694	15021.1
148.12039	3452.8
149.02364	1488.5
149.05983	3790.1
149.09604	12038.4
149.13254	17403.9
150.10011	1724.7
150.13612	1462.3
151.07559	5993.5
151.09671	4068.0
151.11172	8045.2
151.14836	4897.1
151.95895	1461.1
153.05469	2158.9
153.09109	4993.5
153.12737	6147.8
154.09447	1837.2
155.07024	1837.7
155.08539	3478.1
155.10703	2427.3
157.08568	2232.6
157.10101	7195.9
159.08063	5160.8
159.11688	13275.0
160.11971	2172.3
161.09622	9429.2
161.13264	11549.6
163.07529	4593.8
163.11168	10221.7
163.14801	11636.4
165.09128	7552.2
165.12753	5527.5
165.16415	1907.8
167.07045	2962.2
167.10699	5605.5
167.14363	2103.6
169.08582	3020.3
169.1013	4908.2
169.1133	1398.9
169.12198	1601.0
171.08034	2662.7
171.10184	1911.7
171.11707	11065.0
171.13834	1694.1
172.12029	1853.6
173.09605	6637.0
173.13261	11354.0
174.09964	2142.2
174.13577	1653.5
175.11201	7545.2
175.14845	8403.6
177.09113	5359.2
177.11217	4928.3
177.12767	6299.2
177.1638	7486.3
179.10684	7635.1
179.14331	3116.5
181.08617	4252.1
181.10149	2751.2
181.12277	4240.6
181.15906	1830.7
183.08101	2237.0
183.10193	2835.6
183.11752	5518.0
185.09628	4112.1
185.13269	8993.9
187.07594	2109.4
187.11185	7038.9
187.14832	6273.1
189.09137	4609.1
189.12762	5818.7
189.16388	6471.1
191.06895	1479.1
191.10681	4866.4
191.14328	5531.3
191.17955	4976.9
193.08566	3187.0
193.10202	1691.5
193.12216	5008.2
193.15869	3478.4
195.06499	1820.0
195.10132	4419.5
195.11401	2612.3
195.12315	57808.1
195.13834	4355.0
197.09651	2519.8
197.13293	4720.0
199.11157	9266.5
199.1483	4002.8
201.09129	2744.8
201.12766	5401.1
201.16373	2995.1
203.10655	3206.6
203.14328	4154.7
203.18002	5333.3
205.12251	4206.4
205.15868	2643.5
205.19579	1993.2
207.10135	2356.8
207.1174	4303.2
207.13792	3508.8
207.17464	3494.9
209.07898	2617.4
209.0961	2474.4
209.11752	2037.5
209.13287	4247.4
209.15416	2639.1
209.19044	2778.3
210.42241	1476.2
211.11191	5104.3
211.14845	3410.1
211.76047	1609.8
213.09106	2842.8
213.12767	6125.1
213.16393	3230.4
215.10718	4008.5
215.14334	4661.9
215.17966	2371.6
217.12291	4162.8
217.15892	4225.3
217.19586	1991.2
219.13815	3226.2
219.17505	1965.6
221.11687	1863.6
221.13252	3734.5
221.15334	2608.6
221.19052	2594.3
223.09584	1553.8
223.112	3205.0
223.1483	6213.0
223.16907	1722.7
225.12746	3225.6
225.16418	3971.0
227.10704	3271.8
227.14316	5489.5
227.17935	1941.3
229.12276	3493.6
229.15883	4222.2
231.1017	1359.3
231.13811	3342.4
231.17545	3133.2
233.11713	1885.9
233.15346	3841.5
233.19008	1498.2
234.13684	1502.2
235.11139	1522.1
235.14883	3383.4
235.1693	2354.4
235.20537	1752.3
237.12727	5762.6
237.1638	1944.6
239.10583	2110.9
239.14336	3944.0
239.17921	2419.0
241.12251	4713.3
241.15854	2125.4
241.19568	1562.3
243.13812	1903.4
243.17567	1774.8
245.11757	3026.8
245.13136	2820.6
245.15419	2858.2
245.19022	1567.4
245.22588	1801.3
247.14865	2730.2
249.12721	4240.4
249.14911	2487.9
249.16348	3196.6
249.18666	2660.8
249.22151	1746.7
251.10666	2452.0
251.14305	4127.3
251.17921	3249.4
251.20096	3770.5
253.12187	1590.6
253.15895	4073.7
255.13785	3350.9
255.17461	4327.1
257.15289	2681.2
257.19046	1519.3
258.01404	1278.1
259.13336	1732.2
259.14874	2088.8
259.16751	1792.3
259.20667	1654.3
261.16327	2704.4
261.18607	2043.0
263.12802	2004.8
263.14374	4088.0
263.17947	2304.8
263.20029	1890.4
263.23621	1894.3
265.12122	1510.8
265.15811	8945.3
265.21735	1673.8
266.16351	1791.6
267.10199	2249.1
267.13763	2152.7
267.17383	2682.3
267.21097	2082.8
268.18051	1491.6
269.11642	1533.9
269.19083	2690.3
271.16983	2207.6
271.20499	2288.5
273.18503	1777.4
273.25711	1477.9
275.20004	2611.7
275.23721	1389.2
277.12256	1513.2
277.15881	3699.9
277.17938	1839.7
277.19571	1969.2
277.21603	1683.7
278.22006	1439.6
279.13803	1655.9
279.17456	3286.7
281.15378	3859.4
282.29532	1415.8
283.16965	2369.5
283.2059	1573.7
287.1636	1796.5
287.18073	1433.7
287.20071	3149.0
287.23715	1998.8
289.21634	2743.5
291.15765	2016.1
291.17502	2429.1
291.19339	1692.7
291.2114	1806.4
291.23184	2802.4
293.15289	1766.4
295.13229	1926.1
295.16895	2376.7
297.18536	4073.3
299.20062	3322.0
301.16086	2100.9
301.17969	1626.3
301.21658	2501.6
301.25327	2767.9
301.28836	2132.1
303.17526	2403.3
303.19409	1949.4
303.21298	2283.4
303.23224	4120.2
303.26828	1737.4
305.15448	2464.8
305.19016	5366.1
305.211	3470.2
305.24771	4058.2
306.19382	1799.2
307.17029	2411.2
307.20718	2608.7
307.22543	8123.4
311.20013	1610.4
315.19614	3144.7
315.2326	2204.3
317.21054	2825.5
317.24771	3064.8
319.17023	3267.8
319.20605	5212.6
319.22552	2895.2
319.26318	6754.3
321.15024	1957.3
321.18503	5668.6
323.16428	2470.3
329.13239	1873.7
329.1911	2241.1
329.21179	4748.5
329.24811	4750.0
329.28415	4654.2
330.25037	1637.2
331.22729	4766.1
331.26373	5080.0
333.18607	2589.5
333.27884	2967.2
337.21552	2206.0
339.19412	2523.4
342.25342	2042.2
343.22665	2500.0
343.26364	3577.5
345.24265	7056.8
345.27826	2539.7
346.24814	2093.3
346.27582	2544.0
347.16418	1993.0
347.20044	4331.0
347.22223	7286.1
347.25842	11484.4
347.29456	22168.7
348.20294	1652.6
348.22507	2393.7
348.26114	3987.4
348.29825	5811.8
349.17978	2280.9
349.21616	2095.3
349.23773	2322.6
349.27393	2489.1
351.19397	1582.0
351.23267	1665.5
359.2952	2927.4
360.26178	4183.0
360.29834	2780.7
361.21594	3860.6
361.25348	3790.2
361.27414	9776.1
361.31094	5482.2
362.27686	3834.6
363.19519	2603.0
363.23169	2263.5
363.25308	2574.6
377.20963	3172.4
377.26755	24829.8
377.30554	5157.3
378.15625	2491.5
378.2128	5634.6
378.23596	2225.2
378.24841	4454.4
378.27136	20022.8
378.30496	7177.9
379.07388	1604.6
379.13419	2706.6
379.14685	1736.3
379.17102	5750.5
379.19302	14107.0
379.22568	22375.4
379.24634	230537.1
379.28317	47823.2
379.32135	26602.7
380.19357	4495.5
380.22656	6951.2
380.24963	51953.5
380.28937	10424.5
380.3252	5400.4
381.14944	3781.3
381.16428	1856.1
381.18655	4182.7
381.2038	6123.3
381.26175	222347.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GVK
PEPMASS=379.281099
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -56.0294; sirius atomic difference: -3C, -4H, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GVK
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GVK
SCANS=619
ADDUCT=[M+H]+
EXACTMASS=378.273798702588
FORMULA=N/A
SPLASH=splash10-004i-4509000000-f6a2400c38df476d7b58
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive Plus
IONIZATION=ESI
CHROMATOGRAPHY=LC
51.06823	586.4
55.05495	2577.8
57.07063	6642.7
61.59497	622.8
64.8891	545.2
67.05489	4120.2
68.88194	600.9
69.07053	8749.8
69.72982	992.7
69.73177	3281.8
71.04971	687.5
71.08615	1399.0
75.83205	570.7
79.05469	953.4
81.07041	10917.4
83.08607	8938.4
85.06535	1196.8
85.10168	1503.4
93.0703	3302.8
95.08593	11230.6
97.06496	713.9
97.10149	5577.9
99.08094	1280.0
101.06001	637.0
105.07027	982.7
107.00512	675.1
107.08577	4712.4
109.10136	10205.8
111.08081	4717.8
111.11702	4135.8
113.09624	996.2
119.08565	1563.4
121.10128	6578.9
123.0806	988.1
123.11682	9021.1
125.09611	754.0
125.13267	1050.1
135.11674	5747.6
137.09599	790.3
137.13245	1484.5
139.11159	2835.4
143.1068	844.6
145.10101	713.4
147.11649	2295.8
149.13248	3415.1
149.50308	605.8
151.14789	1481.3
153.12709	914.1
155.10617	784.7
156.13867	853.3
161.13249	2260.6
163.14803	3947.7
165.12727	1136.7
169.12231	1066.8
173.13196	616.5
175.14809	906.5
177.16339	3057.0
179.14227	912.8
181.15842	801.1
189.16333	810.2
191.17902	1025.6
193.12207	946.7
203.17885	1162.4
227.1786	790.7
277.1243	736.0
296.17758	669.1
301.28851	1149.5
303.26755	815.5
305.24811	817.0
319.26224	3173.4
319.29956	3488.2
329.28366	3412.2
343.26181	728.2
347.25656	4058.9
347.29395	13541.3
361.27209	907.1
361.30981	4175.0
371.05988	699.9
379.13428	2627.4
379.17075	1453.7
379.20676	4651.1
379.24503	8115.0
379.28159	88464.2
379.31799	7904.4
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GVL
PEPMASS=379.281261
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -56.0292; sirius atomic difference: -3C, -4H, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GVL
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GVL
SCANS=620
ADDUCT=[M+H]+
EXACTMASS=378.273960571405
FORMULA=N/A
SPLASH=splash10-00os-9607000000-703c3ce0b6c884565599
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive Plus
IONIZATION=ESI
CHROMATOGRAPHY=LC
53.4485	633.3
55.05504	5985.4
57.0706	4478.1
67.05489	3401.9
68.54976	1057.9
68.55135	8863.4
68.56409	640.2
69.07048	10256.0
71.08605	1558.0
79.05456	591.9
81.07033	7086.2
83.08601	10623.5
85.10149	1041.3
89.06014	4693.8
90.06355	596.8
93.07021	1452.8
95.08591	10613.2
96.87829	984.1
96.88102	1026.3
97.10145	10089.3
97.59028	565.4
99.08081	791.5
100.86445	616.0
105.07001	792.5
105.91921	587.5
107.08578	3202.2
109.10143	6430.2
111.08063	2322.5
111.11696	3213.9
111.36389	611.8
119.08591	1000.1
121.10128	5525.0
123.11682	3930.4
125.09604	1100.2
133.1012	1565.8
135.11682	4221.1
137.09572	685.9
137.13245	1600.9
137.46196	594.3
139.11182	1521.3
147.11647	2246.1
149.13237	3525.2
151.09628	2729.8
151.11145	1211.9
152.09969	958.3
156.6909	646.5
157.72057	586.9
161.13254	1054.3
162.69003	761.4
163.14796	1453.5
165.12677	998.2
167.14279	1117.8
167.21838	631.4
170.73636	717.5
177.16367	1635.4
189.16382	1403.5
301.2883	997.0
307.19275	682.9
317.26535	672.5
319.29849	3564.7
329.28162	833.4
338.30392	1025.8
347.29364	9281.3
362.33401	1058.4
377.93491	624.8
379.13535	4585.6
379.17197	3586.0
379.20877	2435.3
379.24573	4500.9
379.28146	35833.0
379.3028	1305.2
379.3201	2926.5
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GVM
PEPMASS=379.281395
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -56.0291; sirius atomic difference: -3C, -4H, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GVM
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GVM
SCANS=621
ADDUCT=[M+H]+
EXACTMASS=378.274094630771
FORMULA=N/A
SPLASH=splash10-004i-6209000000-67a79705130ebb6407dd
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive Plus
IONIZATION=ESI
CHROMATOGRAPHY=LC
50.23087	558.6
51.54682	667.6
55.01868	579.7
55.05503	2341.3
57.07063	3603.4
57.78684	568.3
57.99003	555.7
58.75041	592.4
59.04981	728.5
67.05496	1062.5
68.00662	7962.8
68.0087	6202.0
69.07056	6107.9
71.08613	4263.9
73.23916	626.3
77.39251	670.4
81.07032	3233.2
83.08606	4163.8
85.06544	649.8
85.10162	2234.0
85.1381	602.7
89.06017	2939.7
93.0704	1533.1
95.08591	3631.8
96.8794	3448.9
97.06519	720.0
97.10152	3829.9
107.08573	2490.8
109.10137	2922.4
111.0808	814.2
119.08562	628.7
120.30543	665.6
121.10126	2423.7
123.11687	1542.6
124.34517	655.6
133.10109	716.1
135.11673	612.1
137.13275	875.4
147.11667	721.8
149.13217	1041.8
151.09624	795.2
152.75504	701.4
161.13243	820.2
181.15834	1074.3
212.41336	653.5
231.21678	625.5
262.45099	705.9
275.87277	650.3
311.12527	728.9
319.26007	2623.7
329.28333	1280.2
347.29431	6783.4
361.31018	756.2
362.33643	658.7
379.09943	790.7
379.13416	4642.7
379.17233	3942.5
379.20834	5754.0
379.24481	6824.0
379.28152	50051.8
379.32019	2740.3
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GVN
PEPMASS=379.282922
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -56.0276; sirius atomic difference: -3C, -4H, -1O; buddy atomic difference: -3C, -4H, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GVN
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GVN
SCANS=622
ADDUCT=[M+H]+
EXACTMASS=378.275621973228
FORMULA=N/A
SPLASH=splash10-004i-3719000000-6067f1e142a2147b6d45
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive HF-X
IONIZATION=ESI
CHROMATOGRAPHY=LC
55.01862	2441.8
55.05495	12023.5
56.1252	2300.0
57.03425	5113.8
57.07058	21618.0
57.41315	1981.7
59.04973	4176.3
63.04551	2064.1
63.05412	1912.9
64.0452	2071.8
67.05486	19827.9
68.30193	2098.1
68.57711	2168.5
69.03429	2728.3
69.07056	31965.7
71.04977	6989.3
71.08624	13659.2
71.12544	2136.1
72.08958	1981.2
74.15607	2040.9
74.28091	2065.2
74.45419	2200.3
77.63994	1906.3
79.05478	9879.1
81.07049	46286.4
82.07384	3701.2
83.04983	4818.1
83.08607	32916.2
84.08956	3247.6
85.02898	4150.7
85.06524	11559.2
85.10168	6854.3
89.06017	16750.2
91.05476	3697.9
93.07043	24659.4
95.04966	6261.6
95.086	59910.4
96.08942	5124.3
96.92263	1999.2
97.06523	15609.3
97.10159	26908.8
98.75115	1938.5
99.04447	6258.6
99.08081	7615.9
101.06004	9332.8
102.45625	1908.3
103.04945	2136.3
105.07032	12537.4
106.95066	2617.7
107.07063	3177.0
107.08594	26734.5
108.84317	2150.0
109.06507	7758.3
109.10159	51770.1
110.10482	4451.0
111.04436	4435.2
111.08087	11748.7
111.11715	12410.0
113.06002	9562.8
113.09644	5892.0
115.07569	5783.4
117.05489	2873.3
117.06992	2413.2
119.08571	15571.2
121.0649	3948.5
121.10138	38161.5
123.08068	19828.6
123.11701	38498.8
124.12022	3581.9
125.05993	6520.8
125.09619	10409.8
127.07539	2725.5
127.11194	5276.2
129.09091	4170.5
131.08568	6040.7
133.08598	8847.9
133.10126	18195.8
135.08049	10253.1
135.11693	27869.3
136.1205	3539.7
137.05957	4934.1
137.09596	13251.3
137.13264	14504.1
139.07526	5862.9
139.11171	6913.4
141.09106	5843.9
143.08566	2851.5
145.1012	10135.8
147.08046	4041.3
147.11681	15756.1
149.09605	5912.0
149.13245	14298.4
150.13609	3261.5
151.07539	4687.3
151.11177	9976.1
151.14801	10697.2
153.09094	5945.2
153.12741	4366.6
155.10666	5826.0
157.08574	2678.4
157.10132	4634.0
159.11688	8904.1
161.09631	6514.3
161.13268	10254.5
163.07533	5014.7
163.11191	4263.4
163.14806	15329.5
164.15218	2307.5
165.09103	2766.8
165.12753	6664.9
165.16386	5216.0
167.10657	5212.3
167.14331	3726.3
168.08417	3742.0
169.10158	2828.9
169.12186	2268.8
171.11653	3065.9
173.09644	2218.6
173.13263	8908.3
173.9144	2159.7
175.11203	4321.1
175.14821	9161.0
177.12741	6599.0
177.16353	9980.3
179.10695	3201.6
179.1432	8690.9
181.08502	3278.1
181.12204	6463.2
181.15894	2305.4
183.117	2461.0
185.13274	3640.0
187.11203	2988.1
187.14795	7079.0
189.09061	3683.6
189.16402	6991.9
189.80357	2139.0
191.1427	2810.8
191.17982	6282.6
193.08475	2370.3
193.12308	2646.6
193.15921	3558.0
195.09981	4308.7
195.12335	21288.4
195.13795	4444.0
197.13316	3096.0
199.14822	6088.1
201.0909	2395.3
201.1274	2527.0
201.16377	3193.6
203.14316	2982.2
203.17967	4421.2
205.12222	2216.3
205.15877	3462.0
205.19516	3210.1
205.53113	2090.9
207.13812	3144.7
207.17413	4204.9
209.07867	4002.9
209.13185	2260.7
209.15363	6950.3
210.41014	6104.4
213.12698	3570.4
215.10718	2517.3
215.18007	3032.7
217.15871	4867.6
217.1951	2752.6
219.10112	2327.8
219.13783	2975.8
219.21036	2274.2
220.14072	2187.5
221.15349	3617.6
221.19044	2164.8
223.09435	3608.8
223.16907	6487.1
231.10159	2431.1
231.21135	2658.0
233.15338	2575.0
233.19093	2545.1
235.16896	3221.1
235.20587	3503.0
237.1107	3235.3
237.22153	2155.5
245.22615	3247.9
247.20502	2428.7
247.24219	3616.1
249.18495	3482.5
251.20123	2039.0
261.22	3095.4
263.18036	2663.8
263.20111	6694.6
275.16342	2454.4
275.20108	2867.4
277.21683	4610.2
291.15604	2399.5
291.19391	3319.6
298.03888	2095.8
299.2019	2543.0
301.29031	3711.6
303.26852	2512.8
307.22665	2559.4
317.20999	4673.2
317.24759	2484.6
317.28323	5344.8
318.28574	2590.5
319.1524	4107.9
319.22537	2813.5
319.2619	11038.5
319.29962	6596.2
320.23718	7605.7
321.13043	5248.8
321.27771	4377.0
329.24725	8565.4
329.28348	9490.6
330.28546	2414.5
331.26257	4847.0
332.29291	5897.1
333.27899	3896.7
338.34122	4700.6
343.26178	12005.5
344.26639	2652.5
345.27975	12946.0
346.28137	8428.1
347.25903	19736.0
347.29465	43330.3
348.2323	9556.4
348.26038	5796.9
348.298	10866.1
349.23773	2797.5
349.27216	9901.2
349.31091	4397.2
359.29453	7603.7
360.298	4314.1
361.16348	2451.6
361.27325	24432.6
361.31049	13172.3
362.27649	5910.5
362.31268	3382.7
377.2674	6927.6
377.30292	107079.0
377.3439	2969.3
378.15778	4628.5
378.18747	3993.0
378.24664	7100.0
378.2691	6923.1
378.30545	86161.8
378.33698	24370.6
379.13754	4521.4
379.17151	25746.3
379.20743	13765.1
379.28232	242816.9
379.32144	41121.4
380.14044	2691.0
380.172	3605.7
380.20966	2799.1
380.2587	5772.3
380.28558	53363.8
380.32196	14389.3
381.151	8512.7
381.18787	25932.6
381.22128	2544.6
381.29861	6780.1
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GVO
PEPMASS=379.283722
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -56.0268; sirius atomic difference: -3C, -4H, -1O; buddy atomic difference: -3C, -4H, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GVO
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GVO
SCANS=623
ADDUCT=[M+H]+
EXACTMASS=378.276421923828
FORMULA=N/A
SPLASH=splash10-002f-2359000000-5558fd5d69b4e48951c7
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
53.0512	194.0
57.34583	210.8
59.13879	254.4
63.18361	219.1
65.16502	205.6
68.32311	190.3
68.36095	219.3
69.06978	233.0
69.67484	192.8
69.76126	239.1
71.08517	356.6
71.97704	188.0
75.63467	223.4
81.02814	210.3
81.06953	621.6
81.07378	197.0
83.08537	404.1
83.18913	255.4
84.18779	230.5
85.06467	222.3
88.75102	210.7
88.87579	202.2
91.07516	227.4
94.00758	212.4
95.08565	920.6
97.00169	239.0
97.10085	548.1
98.72135	206.4
105.06961	256.5
107.08496	377.1
109.10064	817.1
111.08053	219.0
113.75092	226.8
121.10078	746.2
123.11631	536.5
126.50072	201.3
133.10051	396.2
135.11662	1220.2
137.13196	251.4
145.10019	266.5
148.41589	245.2
149.13248	246.3
149.98643	271.0
151.1115	424.8
151.14706	486.5
153.12704	684.0
161.13147	405.7
163.11166	383.1
163.1479	506.0
165.12718	419.0
170.91605	227.6
187.14752	258.1
191.23598	250.2
199.14897	258.8
200.29964	220.5
202.17433	256.0
206.48613	456.6
216.65932	334.1
231.15903	430.7
242.50392	230.2
243.88417	318.5
249.18484	255.2
263.20038	1182.1
269.47247	221.2
277.21744	320.4
291.23132	14899.1
319.26355	558.4
319.30042	909.1
323.25928	569.1
329.28436	368.8
333.314	451.0
343.30301	245.8
347.258	3274.2
347.2952	2734.3
361.3093	1870.0
378.09595	241.2
379.05542	3221.4
379.10663	1631.7
379.13791	585.4
379.198	825.1
379.28195	8117.3
379.31821	1740.0
380.05786	1742.3
380.11032	1878.1
384.00018	339.4
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GVP
PEPMASS=379.284923
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -56.0256; sirius atomic difference: -3C, -4H, -1O; buddy atomic difference: -3C, -4H, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GVP
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GVP
SCANS=624
ADDUCT=[M+H]+
EXACTMASS=378.277623071176
FORMULA=N/A
SPLASH=splash10-0002-4938000000-cb1c01d5ad341ee847c4
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive HF-X
IONIZATION=ESI
CHROMATOGRAPHY=LC
53.39141	1945.2
55.05496	17817.8
56.13698	1756.2
57.03425	5330.4
57.07059	33962.2
58.07397	1874.7
59.0499	4171.9
60.73244	1873.7
65.20312	1691.4
67.05492	19550.0
67.05834	1540.4
69.03423	4663.6
69.07057	41329.7
70.07397	2727.6
70.19285	1723.1
71.04978	5376.9
71.0862	23523.6
73.06546	5514.1
73.11267	1631.7
73.23123	2264.0
74.44816	1952.6
79.05487	8732.2
81.0705	48773.1
82.07382	3710.8
83.04962	7117.9
83.08611	33556.1
84.08934	2253.3
85.02895	2751.6
85.06534	14000.7
85.10175	12224.1
87.04459	14962.1
89.06028	33746.0
91.05465	4269.6
93.07039	17764.5
95.04964	5843.8
95.08603	65302.6
96.08932	3637.7
97.0653	14391.1
97.10168	29757.7
98.06857	2570.5
98.10502	2239.9
99.04466	8727.5
99.08099	8939.9
101.06001	9611.8
102.71449	1811.5
103.03986	2407.5
103.19268	1743.1
103.33418	1515.7
105.07027	12074.7
107.0706	1980.4
107.08592	27437.0
109.06516	11586.6
109.09721	3218.5
109.10155	67827.3
110.10475	5415.9
111.0443	6395.8
111.08075	13196.5
111.11716	12391.3
113.05997	7975.4
113.09651	5958.6
115.03907	2335.6
115.07564	7685.7
117.05488	16083.6
117.07021	5501.8
119.08575	14714.2
120.08897	3083.3
121.06505	4506.7
121.10141	42452.7
122.10484	2812.5
123.08076	15294.8
123.11707	36811.2
124.12037	2797.3
125.0599	7644.4
125.09639	9370.6
125.13284	3082.0
127.07538	5939.6
127.11193	6369.2
129.09094	2700.8
131.07057	2223.8
131.08574	5108.1
133.06473	2230.4
133.08594	17927.3
133.1012	22301.9
134.10457	3385.8
135.08046	7748.7
135.1169	34354.4
136.12047	3260.8
137.05978	3710.5
137.0961	14821.0
137.13255	19811.7
138.13576	2327.1
139.07539	6829.0
139.11179	8114.3
141.05446	2406.6
141.09125	6336.8
142.93863	26505.0
143.07068	2372.1
143.08582	2565.7
143.10664	2228.9
145.1012	11718.9
147.08041	4594.8
147.11693	19974.2
149.05995	2773.7
149.09636	11912.0
149.13255	25847.7
150.13596	4101.5
151.07556	5576.1
151.09663	6852.4
151.11171	11720.0
151.14838	12760.0
153.0909	5874.6
153.12759	6265.1
154.79137	1585.7
155.08601	2806.0
155.10687	6523.6
156.13828	5325.8
157.08611	3756.2
157.10109	8153.1
157.14218	1669.1
159.08041	3027.7
159.117	13295.6
159.79449	1777.9
160.12001	2206.4
161.09598	6080.2
161.13255	20634.9
162.13586	3304.1
163.07529	3802.7
163.11189	10103.3
163.14815	19569.9
164.1517	2372.0
165.0909	8227.9
165.12726	6832.1
165.16374	4231.5
166.16666	1646.8
167.10689	5661.9
167.14314	3745.6
169.08617	2076.4
169.10095	3091.4
169.12251	1843.3
171.11679	8473.7
171.1378	2517.7
173.09622	4535.8
173.13287	12056.2
175.11183	6854.2
175.14806	16882.5
176.1516	2792.9
177.09073	4541.6
177.11279	2861.9
177.12747	6471.8
177.16377	11183.5
177.98503	1585.7
179.06909	2220.8
179.09158	7910.0
179.10634	11296.6
179.14296	7500.4
179.17981	3736.8
181.10124	3400.6
181.1221	6083.1
181.15846	2375.6
183.1172	4721.4
184.28618	1656.8
185.09665	2143.1
185.13278	6465.6
187.11174	4087.5
187.14796	9286.7
189.12715	5942.9
189.16402	9430.3
191.10652	2973.1
191.14301	5692.2
191.17944	6695.7
193.08533	4659.2
193.12259	4946.5
193.15875	5488.1
193.19521	2916.3
195.06355	2249.2
195.10022	5247.8
195.12311	34309.5
195.13789	2952.4
195.17444	2190.0
197.13242	7399.5
199.11177	2185.0
199.14819	4858.3
201.1277	2528.3
201.16379	7341.4
203.10614	2394.4
203.14299	5697.6
203.17952	8610.9
204.18327	1923.5
205.12276	3468.8
205.1588	4190.9
205.19579	5673.0
207.11655	2184.8
207.13762	8410.1
207.17453	5361.3
207.21068	2934.8
209.07866	8420.2
209.09575	2064.7
209.13235	4121.6
209.15395	3533.2
211.11169	2925.5
211.14778	2509.5
213.09143	1971.9
213.12753	1992.1
213.16422	6048.6
213.18524	7589.9
215.10718	2673.1
215.17928	3986.9
217.12178	2440.6
217.15862	5165.5
217.19511	5183.9
219.13824	2713.4
219.17456	3901.2
219.21149	3255.0
219.31993	1709.8
221.11885	1663.0
221.13272	3495.6
221.15311	11274.9
221.19092	4078.0
223.09387	2311.5
223.147	2069.3
223.16934	2821.9
223.20491	2110.8
225.12788	2705.3
225.1647	1928.7
227.10707	2308.5
229.15875	2679.1
229.19476	2405.6
231.10371	1818.8
231.1377	3414.7
231.17468	3276.1
231.21178	2841.9
233.1534	3899.2
233.18973	1788.4
235.13094	2734.0
235.14828	2908.2
235.16948	11662.1
235.20555	3798.6
237.12743	1668.2
237.16426	2899.8
237.18492	4801.8
239.14316	5144.4
241.15851	3207.8
241.21664	2488.4
245.19055	2136.8
245.22633	1999.8
247.14711	1985.0
247.16853	4580.2
247.20596	1602.0
249.14891	2179.7
249.16258	2129.2
249.18471	13623.9
250.18782	2934.6
251.16449	2465.3
251.20016	4489.3
253.19571	2459.8
255.08247	1740.1
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261.18478	4139.1
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263.14313	2516.9
263.17935	3093.4
263.20059	57402.1
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264.20395	8257.3
265.15854	2563.4
265.17963	3416.1
267.17468	2917.7
269.15277	1779.4
273.25735	7494.1
275.2012	2565.0
277.21597	7635.7
281.18875	1831.5
285.25684	2432.1
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289.25339	1885.4
291.1749	2413.5
291.19315	3287.2
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291.2681	4535.6
293.24832	2708.1
297.18478	2236.0
301.25241	4167.4
301.28854	2969.4
303.23193	5741.7
303.26859	4540.9
305.19006	4563.3
305.24677	3699.8
308.23199	1857.5
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315.23193	5730.4
317.24762	3442.0
317.28333	2986.9
319.15158	3575.9
319.20602	2799.1
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319.26309	77999.5
319.29843	3698.9
320.26614	20790.7
321.13196	2944.3
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323.14645	3107.4
323.20184	2803.2
327.2677	3459.9
329.24707	12734.1
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331.26328	13317.8
331.29834	3471.7
332.29218	21878.2
333.29617	2907.2
338.34137	3558.1
339.15775	69341.6
340.16116	5895.0
343.26422	2152.0
343.29922	2053.7
345.24194	6661.3
345.27905	13048.0
346.24411	2670.1
346.28201	9191.3
347.25806	200645.1
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348.2616	43597.6
348.29846	4567.0
349.21741	2560.4
349.27417	13906.0
349.31042	3801.1
351.23346	1961.9
359.25757	2397.7
359.29413	4052.3
360.26144	3109.4
360.29633	5792.9
361.27368	4752.9
361.31186	10320.1
362.31348	2842.2
363.23187	2212.4
363.28903	2943.3
363.32657	5294.1
377.24545	3678.3
377.26526	8930.4
377.30301	24382.1
377.34235	4400.5
378.24768	2873.9
378.26987	10799.5
378.29861	79067.5
378.33557	4631.8
379.13718	5313.8
379.16943	20278.9
379.20697	5563.5
379.22916	9148.7
379.26257	17785.4
379.28073	27174.9
379.30286	5425.6
379.32376	28205.4
380.17429	4701.9
380.20685	3678.0
380.23087	2808.5
380.26465	6454.8
380.28806	6358.3
380.32587	8097.3
381.0032	2256.9
381.15164	7336.5
381.18762	25277.4
381.24146	7518.4
381.28235	9945.3
381.30154	3207.8
381.3371	2329.7
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GVQ
PEPMASS=379.284905
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -56.0256; sirius atomic difference: -3C, -4H, -1O; buddy atomic difference: -3C, -4H, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GVQ
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GVQ
SCANS=625
ADDUCT=[M+H]+
EXACTMASS=378.277605173962
FORMULA=N/A
SPLASH=splash10-0002-4927000000-af5d3930b026dd88c450
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive HF-X
IONIZATION=ESI
CHROMATOGRAPHY=LC
52.89489	1370.1
55.0186	1937.9
55.05497	17049.6
55.65175	1327.9
57.03421	6563.9
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58.07395	1535.3
58.20013	1280.0
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60.44384	1625.8
62.8217	1319.4
65.35979	1513.3
67.05493	28794.9
67.52861	1282.5
68.05801	1583.4
69.03419	2687.5
69.07057	45563.1
70.07383	2281.1
71.0499	7942.7
71.0862	17241.4
73.06532	2988.0
73.67463	1464.0
79.05477	11716.9
81.0705	74736.0
82.07381	5222.1
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83.08611	36443.2
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84.08942	3863.5
84.42146	1454.4
85.06536	11147.6
85.10182	9920.4
87.04462	28148.0
89.06026	23506.2
91.05464	7398.7
93.07041	26319.0
94.07371	3167.6
95.04953	4575.3
95.08601	91006.7
96.08929	6270.9
97.06531	20420.5
97.10162	33854.0
98.1049	3781.9
99.04456	7365.5
99.08091	10409.4
101.06019	4595.2
105.07037	12069.8
107.04951	1505.9
107.07076	1878.0
107.08592	33030.5
108.08946	1987.5
109.06522	14410.9
109.10153	78823.4
110.0685	1793.9
110.10497	6720.3
111.04439	5333.2
111.08075	19100.7
111.11717	17829.5
112.08395	1600.5
113.05988	8684.4
113.09644	4773.8
115.03958	1549.4
115.07557	5826.6
117.05481	3731.9
117.07021	4073.4
119.08579	21499.6
120.08915	2575.1
121.06508	4822.8
121.1014	64131.9
121.10648	3034.7
122.10477	6328.0
123.04192	2311.5
123.08082	18932.5
123.11707	41168.1
124.08389	1364.6
124.12061	3841.4
125.05985	6840.1
125.09634	11804.5
125.13271	6116.4
126.11276	1396.8
127.07567	3009.1
127.11185	3073.4
129.06984	1825.4
129.09119	3292.6
131.07051	1460.4
131.08572	8808.8
133.06499	2046.0
133.08603	12309.2
133.10127	28674.3
134.1046	3773.9
135.08049	5552.5
135.1169	54942.9
136.12027	4765.3
137.0594	4147.5
137.09618	17298.9
137.13248	23138.9
137.9294	1365.0
139.0757	6077.5
139.11182	8360.3
139.14786	1295.4
141.05518	1540.4
141.09096	6148.0
141.12735	2363.2
142.93872	2724.3
143.08571	3375.3
143.10699	2673.1
145.10127	11192.7
147.08092	3017.1
147.1169	25947.3
148.12021	3057.7
149.09622	9039.1
149.13261	36682.2
150.13591	3848.7
151.07539	5253.9
151.09669	7101.3
151.11183	11271.3
151.14818	14046.1
153.0545	2275.4
153.09116	5350.0
153.12712	7469.3
155.10686	5977.3
157.10132	4705.3
157.12207	1972.3
159.08037	1859.9
159.11694	13641.5
160.12062	1896.9
161.09621	5140.7
161.13242	18372.3
163.0751	2575.0
163.11177	7886.9
163.14809	21934.9
164.15163	2629.9
165.09108	4417.9
165.12752	11270.4
165.16386	5843.2
167.10678	5276.7
167.14311	5061.3
169.10127	3174.0
171.11696	5518.6
173.09639	3225.1
173.13289	10792.9
174.13573	1656.6
175.11205	3891.2
175.14816	11876.4
176.15163	2096.3
177.0907	2444.4
177.1118	2340.7
177.12766	6017.3
177.16383	17653.3
178.13118	1390.4
179.10641	5067.6
179.14326	6690.7
179.17967	1965.5
180.13866	1830.4
181.12254	5767.6
181.15862	3417.3
183.10129	1550.9
183.11694	1852.1
183.13858	2593.7
184.09581	1354.0
185.09615	2754.6
185.13261	5267.8
187.11227	2865.6
187.14806	7844.9
189.11304	1843.1
189.12778	3759.6
189.16388	11319.4
190.16747	2316.3
191.10657	3004.1
191.14314	2593.0
191.17944	9356.9
193.08369	2363.7
193.12241	2400.8
193.15869	9235.6
193.19508	2187.7
195.09993	4569.6
195.12318	24212.8
195.13823	3606.4
195.17397	2538.0
196.12598	2603.6
197.13199	3690.9
199.11188	1981.0
199.14812	3740.3
201.09071	1809.6
201.12732	2344.5
201.16418	4487.9
203.14334	2888.2
203.1794	7640.1
205.09874	3801.8
205.12219	1713.2
205.15863	4020.3
205.19485	6603.2
207.1384	3393.8
207.1745	6824.1
209.07858	8221.4
209.11754	1913.6
209.13257	3466.5
209.15347	6002.2
209.18991	1601.7
210.40652	1879.8
210.41808	2361.9
211.14763	3066.7
213.12799	2253.6
213.16426	2479.3
215.14334	3406.1
215.1797	5191.6
217.19473	5617.4
218.19829	1581.8
219.13789	2391.6
219.17537	2999.3
219.21094	2871.0
221.13309	1543.8
221.15363	4059.6
221.19009	6566.1
223.0959	1980.9
223.14865	2318.9
223.16974	5010.3
223.20581	1998.3
227.08382	3515.9
227.17928	1893.3
229.12242	1895.0
229.19537	2254.0
231.17445	2172.1
231.21123	2951.4
233.15286	2423.1
233.19028	4164.1
235.13147	1576.3
235.14835	3055.0
235.16917	5017.6
235.20558	7131.7
237.10962	1900.8
237.12894	2419.9
237.14789	1408.0
237.16411	2305.0
237.18475	3216.9
239.10661	1765.6
239.14293	2127.2
239.179	1828.9
241.12221	1751.7
241.19463	1782.4
243.13829	1654.3
245.19022	1954.7
245.22655	5037.1
247.16855	1535.4
247.20538	4004.7
249.16365	1825.2
249.18474	5412.9
249.22139	5777.3
250.22586	1908.6
251.14264	2842.4
251.17918	2508.0
251.20044	8234.1
259.133	1463.9
261.16379	1988.2
261.18451	3149.3
261.22083	2541.8
263.14258	1799.2
263.18018	2259.1
263.20047	6642.1
263.23727	4692.0
265.21622	5399.1
267.17389	1976.6
269.22705	1576.1
271.16916	1584.3
273.25821	3332.9
277.16022	1688.5
277.19537	1785.7
277.21661	4911.4
277.25247	2006.0
279.13721	1974.1
279.23236	2869.3
289.21671	3435.1
290.21939	2126.5
291.15787	2849.4
291.21265	2562.7
291.23175	29434.9
291.26883	2601.0
292.23535	6063.8
293.19019	1612.6
293.24713	1524.5
299.23672	2417.4
301.25308	2467.6
301.28897	6130.1
303.2319	2907.6
303.26819	3771.1
303.43262	2778.7
304.23407	1916.3
305.19244	1544.6
305.24765	7416.1
311.23761	1557.8
311.27261	6517.2
312.23889	1706.3
316.47913	1519.6
317.24701	8620.4
317.284	3644.2
318.28699	3273.8
319.15152	3365.5
319.20667	3028.7
319.26324	26478.8
319.29919	7444.1
320.26648	6220.5
321.13052	2331.4
321.16681	2473.6
321.18576	2889.4
321.22223	2312.1
321.24203	11756.6
321.27759	2214.8
322.24625	3330.9
323.14706	3011.8
327.26837	2094.0
329.24753	5840.6
329.28387	25310.4
330.2872	6170.7
331.2634	7160.4
332.29214	10631.8
333.29816	2653.8
338.34192	5597.5
339.15686	3154.2
343.2641	2862.9
343.29886	3142.1
345.2424	7209.6
345.27853	10199.8
346.24435	1888.3
346.28235	7193.6
347.25803	64336.6
347.29456	121029.3
348.26178	12825.7
348.29779	28964.0
349.21829	1941.9
349.27344	6297.7
349.29996	1632.3
359.29492	4090.1
360.29776	5216.3
361.27377	3455.2
361.31033	22266.4
362.31384	4401.3
363.328	1900.5
377.24536	2750.1
377.26572	9402.1
377.30161	6033.2
377.32443	39005.7
377.34286	2556.7
378.16122	2732.9
378.18924	2755.1
378.21344	2995.7
378.24911	2886.7
378.27023	8839.4
378.30035	23233.3
378.32751	8702.0
379.1366	4528.2
379.17029	22466.1
379.20572	11889.1
379.2283	3942.6
379.26306	14333.5
379.28391	19132.0
379.32108	125531.6
380.17511	5820.4
380.20798	2124.3
380.23239	2532.1
380.26547	4917.6
380.29031	2959.3
380.32495	27036.0
381.14798	8139.8
381.18784	21719.0
381.21985	4580.3
381.24417	6468.2
381.28076	7654.3
381.30215	2331.2
381.3356	2185.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GVR
PEPMASS=379.321034
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -55.9895; sirius atomic difference: -2C, -2O; buddy atomic difference: -2C, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GVR
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GVR
SCANS=626
ADDUCT=[M+H]+
EXACTMASS=378.313733546116
FORMULA=N/A
SPLASH=splash10-003s-6927000000-5bae514f69ffb3654fcb
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive HF-X
IONIZATION=ESI
CHROMATOGRAPHY=LC
52.76136	573.6
55.01856	4028.7
55.05495	15063.0
57.03415	2352.9
57.07059	11583.9
59.04974	2078.0
64.72041	506.2
66.35928	535.3
66.46356	517.2
67.05309	743.0
67.05492	11699.9
68.05842	657.1
68.35072	583.9
69.03411	1518.8
69.07056	38413.4
69.18086	575.9
70.07382	1963.5
71.04977	2913.4
71.0862	8220.7
72.21813	612.0
73.02897	776.3
73.06532	2246.9
75.35168	568.3
79.05478	3626.4
81.07047	25744.8
81.70286	529.3
82.07377	1370.0
82.49572	646.0
82.60241	530.7
83.04974	3496.9
83.08611	31170.4
84.08937	2373.4
85.02888	1425.5
85.06535	5446.3
85.10174	4943.6
87.04453	721.6
89.05743	939.5
89.06025	11833.8
90.97716	1986.8
91.05467	2418.6
91.75475	677.9
93.07036	10396.9
95.04956	2262.7
95.086	32650.7
96.08923	3198.8
97.06527	10683.9
97.10161	27952.4
98.06834	691.1
98.10487	2664.6
99.04449	4858.4
99.08079	2919.8
101.06015	2657.7
105.07028	4807.3
106.951	4824.4
107.04945	593.9
107.07068	1442.6
107.08593	11234.8
107.96709	2004.7
108.08878	626.1
109.06513	4393.9
109.10155	26745.9
110.10473	2353.7
110.1338	554.3
111.00564	858.4
111.04424	2481.1
111.08083	8997.3
111.11716	16119.9
112.08353	526.6
112.12014	672.6
113.05992	3520.0
113.09621	1744.1
115.07543	3771.2
119.0858	7222.5
120.08898	1183.7
121.06468	888.8
121.10143	17119.4
122.1045	2141.5
122.66193	553.2
123.04162	4536.1
123.0807	7024.7
123.11703	14577.2
124.08357	715.4
124.12017	2144.3
125.02089	949.0
125.05968	1944.6
125.09632	6423.8
125.13264	4930.6
126.09951	855.8
127.07536	1892.8
127.11139	1049.9
128.9536	647.4
129.091	1764.9
131.07037	984.5
131.08539	1591.8
133.0648	1169.5
133.08611	6414.5
133.10124	9145.6
135.08029	1892.3
135.1169	15622.1
136.12012	1758.5
137.05734	1307.4
137.09613	5541.2
137.13248	7837.5
138.09937	801.3
138.13579	969.1
139.07503	2195.0
139.1118	5928.6
139.14801	1213.8
140.85887	602.8
141.05447	658.1
141.09071	2530.8
141.12718	829.6
143.08563	767.3
143.10657	1834.5
145.10097	2222.6
147.08031	956.9
147.11687	7432.5
148.11983	944.8
149.02364	632.6
149.0587	555.5
149.09587	2008.2
149.13255	12508.6
150.13574	2019.6
151.07487	917.2
151.09641	2085.8
151.11194	4439.7
151.14809	5796.9
153.0536	1315.4
153.09076	1912.2
153.12752	3804.8
155.06976	987.4
155.10677	1546.7
157.08556	965.7
157.10112	583.2
157.12221	813.6
158.96373	1632.9
159.08037	822.4
159.11662	2402.4
161.0957	1399.7
161.13255	5459.2
162.13559	1135.4
163.07358	1123.0
163.11119	1295.4
163.1481	7847.6
164.15135	1349.4
165.05249	567.8
165.09074	1841.4
165.12715	3696.1
165.16362	2480.8
167.07008	1079.6
167.10629	1769.1
167.1434	3257.6
169.08563	769.9
169.10091	783.2
169.12143	593.1
171.08102	580.8
171.11668	900.2
173.09586	1392.9
173.13234	2216.2
174.13612	768.7
174.93777	2618.3
175.03429	767.9
175.11145	2088.3
175.14821	6083.5
175.95349	705.3
176.15135	967.3
177.01326	855.4
177.08858	1768.4
177.11212	1723.0
177.12677	1535.0
177.16367	5567.5
179.06792	1303.2
179.10504	2624.4
179.1431	3786.2
179.1795	1462.9
180.14612	720.8
181.08357	1391.2
181.15874	3463.9
183.10133	606.0
183.11656	723.0
183.13785	852.8
184.97934	772.8
185.13248	1415.7
185.15361	717.7
187.1483	1234.5
189.1638	3728.6
191.06807	1285.2
191.10562	1156.2
191.14256	864.8
191.17975	4702.3
192.18279	960.7
193.08372	4506.9
193.12169	1499.5
193.15849	2507.0
193.19493	1114.0
195.09944	5604.6
195.11415	887.3
195.12289	14053.0
195.13763	1025.5
195.17387	2217.6
196.12662	781.4
197.15312	1331.7
198.83578	546.6
199.14719	568.2
201.12672	898.8
201.16287	961.3
203.09013	500.9
203.10498	688.8
203.14244	915.8
203.17949	4007.1
204.18304	1000.6
205.08403	622.2
205.19508	3906.8
206.19838	632.9
207.09894	2165.1
207.13644	1342.6
207.17429	2420.8
209.07849	11832.2
209.15364	648.6
209.18959	1430.3
210.71573	869.9
213.1855	630.3
215.10681	661.9
215.17987	706.1
217.19493	2559.1
219.10017	787.5
219.13548	594.6
219.2106	1838.0
221.1152	1094.0
221.15332	858.6
221.18994	3761.9
223.09433	3402.9
223.16843	912.0
223.20537	1860.9
226.95142	971.0
229.12227	802.2
231.1358	1690.7
231.21022	2010.2
233.11493	727.3
233.15178	835.9
235.12976	1831.3
235.20567	2994.2
237.10933	3101.3
237.22096	1737.8
242.92482	1702.8
243.13733	842.4
245.11423	621.1
245.22589	1894.8
247.20601	926.2
249.11005	1097.2
249.18423	1246.4
249.2209	2467.9
251.08827	871.3
251.12462	1411.8
251.23708	706.3
261.10986	644.9
263.1265	769.1
263.142	641.4
263.23712	1357.1
265.10382	1356.2
265.21606	680.0
267.12015	1962.3
273.1467	732.6
275.12634	787.8
275.16171	1018.3
277.14145	1021.5
277.17847	983.3
277.215	877.7
277.25168	654.1
279.15634	1164.9
279.23312	795.7
283.6004	559.3
287.27261	850.2
291.11957	1405.6
291.15738	3262.1
291.19266	2034.1
291.21033	807.8
291.2301	1156.0
292.23544	632.5
293.13501	2090.5
293.17224	2766.9
301.28903	6184.4
302.29254	1754.5
303.15714	901.8
303.30447	720.9
305.13455	732.1
305.20837	735.0
305.2832	1300.1
307.15137	1534.6
317.28366	935.7
318.28418	631.8
319.15091	3252.0
319.22382	912.4
319.26044	818.8
319.29929	14117.7
320.14941	675.3
320.30325	2994.7
321.13083	3630.3
321.16605	4352.0
321.23911	1004.9
321.31412	709.9
323.10675	681.8
323.14633	4633.7
329.28464	3451.2
329.31882	844.7
330.28717	881.0
332.29178	7075.9
333.16708	1163.3
333.20306	898.1
333.27621	786.6
333.31467	1724.4
337.12396	751.3
337.16107	1351.0
338.34207	8847.3
339.34439	2289.0
345.2778	1673.7
346.28149	1990.5
347.29437	37545.3
348.29755	9104.5
349.31137	2865.0
360.29504	1377.0
361.16315	1145.9
361.19879	1164.3
361.31018	6919.9
362.31314	2674.4
363.17606	783.4
363.29025	1064.3
363.32397	1742.0
377.30283	2876.3
377.34106	1432.9
378.15842	3358.3
378.19205	3633.7
378.23044	2089.3
378.26617	2425.1
378.30093	12683.2
378.34201	1318.0
378.36926	1100.8
379.13818	5790.3
379.17194	33622.4
379.20795	22099.5
379.24454	6142.6
379.28122	25186.2
379.29959	2463.7
379.32034	12178.1
379.35596	1226.7
380.1441	864.0
380.17453	8384.2
380.20956	4921.7
380.24438	1474.6
380.28323	5610.2
380.32202	2723.1
380.35388	1055.1
381.1499	6777.5
381.18735	41781.8
381.22318	6143.3
381.27728	957.6
381.2977	2554.5
381.33588	2022.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GVS
PEPMASS=379.320804
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -55.9897; sirius atomic difference: -2C, -2O; buddy atomic difference: -2C, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GVS
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GVS
SCANS=627
ADDUCT=[M+H]+
EXACTMASS=378.313503514823
FORMULA=N/A
SPLASH=splash10-0002-5906000000-1a281502caf8b3ad0eab
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
76.81703	952.4
79.05433	4072.6
81.06999	14732.4
83.08559	7603.7
85.06498	1785.9
85.10146	2562.3
93.06998	6761.7
95.04919	1408.5
95.08547	13623.8
97.1013	6300.8
99.08021	1214.0
105.06992	2533.3
107.08535	9285.1
109.06467	1664.8
109.10118	11991.6
111.0803	1601.3
111.11671	2441.7
112.94881	1027.6
117.05461	7202.9
117.06892	1082.3
119.08555	4340.4
121.1012	11224.2
123.08083	1384.6
123.11697	7658.3
125.09609	1726.5
133.1012	4685.3
135.11685	8335.8
137.09662	2151.1
137.13258	2004.2
147.11664	4170.2
149.13277	4830.1
159.11714	1838.4
161.13264	2617.0
163.14755	1556.1
165.12823	1548.8
165.16388	1084.7
173.13315	1357.2
175.14781	2097.2
177.12776	1400.7
187.14952	1042.8
189.1633	2236.9
191.17931	1302.0
203.17967	2092.7
209.19409	932.9
220.12502	1617.4
235.20599	1261.5
291.23108	2004.6
319.26447	1584.0
319.29974	6553.0
329.28302	2072.3
347.25555	2145.1
347.29459	33155.1
361.3107	10126.3
379.27853	1600.6
379.32108	15898.2
398.8645	1221.8
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GVT
PEPMASS=379.320627
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -55.9899; sirius atomic difference: -2C, -2O; buddy atomic difference: -2C, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GVT
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GVT
SCANS=628
ADDUCT=[M+H]+
EXACTMASS=378.313326674266
FORMULA=N/A
SPLASH=splash10-05o1-7911000000-cb2564b6695012a00531
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive HF
IONIZATION=ESI
CHROMATOGRAPHY=LC
54.93983	3774.0
55.01858	5385.6
55.05515	42870.1
57.03425	7240.2
57.07076	38463.7
57.78697	3825.4
60.17735	3421.3
67.05503	72954.7
69.03434	8673.2
69.07077	80637.4
69.07481	2867.4
71.0499	10512.5
71.0863	25225.5
71.64965	3716.0
79.05498	29852.8
81.07074	100279.5
83.04999	8389.9
83.08639	54217.5
85.06546	11092.0
85.10204	9041.3
91.05492	15032.1
93.07052	57622.6
95.04998	9387.0
95.08622	107502.0
97.06554	18293.0
97.10191	47448.2
99.04473	9147.8
99.08116	5684.0
105.07053	24476.8
107.08615	51326.1
109.06519	12280.4
109.10184	87982.5
111.04473	5055.3
111.08077	17987.4
111.11739	17446.5
113.06067	4921.6
117.07045	7591.2
119.08595	31615.9
121.06503	5363.6
121.10176	73686.0
123.08095	15765.0
123.11742	38529.5
125.06023	10398.3
125.09653	8948.6
129.07054	4299.1
131.08615	13803.5
133.06509	8445.4
133.10153	34917.4
135.08084	10962.5
135.11728	54826.1
137.09644	13207.4
137.13255	19174.5
139.11189	7171.4
145.10158	14098.0
147.08136	4671.2
147.11754	22156.5
149.09627	7581.2
149.13281	32369.9
151.07573	6460.4
151.11234	11950.8
151.14873	7013.9
153.09077	5757.7
157.10165	12036.8
159.11754	14061.1
161.09636	7078.3
161.13257	15850.3
163.11229	8140.8
163.14853	17350.8
165.09113	5952.3
165.12817	10579.7
169.10181	6105.3
171.1174	9286.9
173.097	9091.9
173.13365	10108.6
175.11345	6593.8
175.14865	9631.4
177.12802	8911.6
177.16478	8839.6
179.10574	4622.0
179.14305	6314.8
183.1179	7181.1
185.09673	7433.8
185.13295	10176.8
187.14841	6268.5
189.16412	6932.4
191.10657	3996.3
194.89474	4061.0
197.13306	6094.2
199.14865	4452.3
201.09177	4443.3
203.14348	4834.6
203.1806	5616.2
205.15965	4242.9
207.11671	4654.6
209.13332	7280.0
209.15471	5357.7
211.11134	5890.0
211.14874	5948.5
213.12659	7783.4
215.18123	4062.2
221.64354	12710.3
225.12848	5699.3
227.1449	4405.4
227.18155	3963.7
235.14771	5395.6
236.12065	4313.3
249.16379	4437.5
249.22298	7282.1
301.29034	5648.9
311.27576	5345.2
319.29971	5743.6
323.17703	4410.8
329.28442	10863.0
333.27881	9331.0
347.25385	7578.1
347.29517	31061.3
361.31366	7354.8
379.07465	9015.6
379.19406	7390.7
379.24445	39502.6
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GVU
PEPMASS=379.320302
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -55.9902; sirius atomic difference: -2C, -2O; buddy atomic difference: -2C, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GVU
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GVU
SCANS=629
ADDUCT=[M+H]+
EXACTMASS=378.313002496884
FORMULA=N/A
SPLASH=splash10-006t-9401000000-283ce98c7e6daeec0a0a
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
50.56102	1122.6
51.45667	1150.2
53.01854	1191.9
55.05463	8999.7
57.03397	1461.4
57.07034	7433.1
63.20819	1394.1
67.05107	2670.5
67.05451	37581.6
69.07016	8335.2
71.08577	87162.7
79.05434	6566.0
81.06996	22860.9
83.04916	1963.2
83.08568	10818.3
85.06482	4168.3
85.10108	1970.3
91.05387	2663.1
93.06989	11034.3
95.08541	15345.5
97.06454	3029.2
97.10109	18920.0
98.06058	1485.8
99.08034	75991.0
105.06982	3155.9
107.08556	14805.8
109.10117	29283.4
110.03223	1606.9
111.11643	1658.9
119.0854	6206.1
121.06535	2128.7
121.10104	10404.0
123.11687	4475.5
125.09611	16523.9
131.07289	1728.5
131.08488	2088.8
133.10121	4869.0
135.08026	6508.8
135.11649	12981.3
137.13242	5425.3
139.07506	1801.9
139.11214	1601.1
143.08644	1612.5
145.10107	4565.8
147.11627	6264.3
149.1326	5064.6
153.09058	3854.2
159.11734	3179.5
161.13223	7077.7
163.11128	8437.4
163.1481	4203.6
171.10173	2644.8
175.14737	4302.5
185.13232	2180.7
191.1792	1641.9
203.1277	6899.8
205.19547	2685.7
217.19405	2164.0
221.18987	2537.4
223.16837	1765.1
231.21075	4161.6
249.22096	8990.9
277.21515	3791.0
291.2319	3422.3
319.29745	1989.1
329.28336	4405.2
347.29391	33418.2
361.30981	5907.5
367.8566	1687.2
379.27737	12561.1
379.32794	10842.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GVV
PEPMASS=379.321057
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -55.9894; sirius atomic difference: -2C, -2O; buddy atomic difference: -2C, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GVV
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GVV
SCANS=630
ADDUCT=[M+H]+
EXACTMASS=378.313756674027
FORMULA=N/A
SPLASH=splash10-000t-5914000000-f39494074b2e393b13ad
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
78.63808	1566.0
78.64275	1853.9
79.05466	1816.5
81.07009	11327.5
83.08591	11370.1
91.05437	1529.7
93.07002	4392.0
95.08569	10057.3
97.06508	3472.5
97.1013	10454.9
101.87315	1514.5
106.41042	1573.9
107.08561	4625.4
109.10141	8941.9
111.08035	2917.0
111.11696	4977.4
119.08564	3063.0
121.10155	7642.8
123.11689	5836.3
125.13261	1831.5
133.10085	3283.6
135.11716	6882.8
137.09624	2053.1
137.1326	3037.5
139.11203	2761.3
144.50073	1666.6
147.11655	3447.5
149.13231	2609.0
151.11148	2295.1
153.12805	2271.1
161.13292	2940.5
163.14792	3378.7
169.55901	1675.5
179.14325	5475.0
189.16449	2193.7
191.18083	1751.2
204.47858	1481.9
221.19022	1749.5
251.16551	2011.2
263.20126	3519.6
291.23492	2326.9
301.28802	3079.8
314.56921	2846.3
319.29944	5368.9
321.43283	1565.0
329.28247	2140.9
347.25894	3035.0
347.29486	14593.2
379.28101	8088.4
403.26053	1673.3
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GVW
PEPMASS=379.321567
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -55.9889; sirius atomic difference: -2C, -2O; buddy atomic difference: -2C, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GVW
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GVW
SCANS=631
ADDUCT=[M+H]+
EXACTMASS=378.314267083459
FORMULA=N/A
SPLASH=splash10-009t-4915000000-ca87171e979ada74ece9
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive HF-X
IONIZATION=ESI
CHROMATOGRAPHY=LC
55.01867	1921.5
55.05499	14271.8
57.03429	5851.5
57.07061	19575.4
57.1088	1424.5
57.14546	1436.4
58.07395	1776.2
59.04988	4175.9
66.85003	1880.3
67.05494	22726.6
69.03427	3377.7
69.07059	31684.6
69.74598	1453.4
70.07398	1918.9
71.04991	3658.3
71.08626	12137.0
71.14177	1543.7
73.02911	7010.9
73.06563	1655.0
79.05486	7917.0
79.35591	1992.2
81.07053	46043.6
82.07373	2888.4
83.04982	6269.4
83.08616	33198.0
85.02905	1591.4
85.06537	8358.6
85.10178	8257.0
87.04459	4345.3
89.0603	20282.6
91.0548	6034.6
93.07052	17181.3
95.04974	6672.8
95.08606	68076.4
96.0894	6849.5
97.06535	20609.9
97.1017	25129.3
97.44973	1412.6
98.00064	1649.6
99.04453	6974.6
99.08097	6769.8
101.06019	4598.4
105.0704	10134.5
107.07069	2600.5
107.08604	25145.0
108.08933	3123.8
109.06522	11897.0
109.10161	54055.6
110.10492	6545.4
111.0377	1630.0
111.04445	8017.7
111.0808	13949.5
111.11727	14258.3
113.06013	9106.6
113.09638	3041.8
115.03903	1836.5
115.07581	4539.7
116.08003	1598.4
117.05482	1856.2
117.07019	3195.1
119.08582	15377.4
120.08916	1839.2
121.06522	4251.0
121.10145	50675.6
122.1049	5825.4
123.04439	1446.7
123.08071	14210.6
123.11717	34028.9
123.12231	1655.2
124.12052	5014.8
125.05988	9116.7
125.09654	9342.2
125.13265	3538.7
127.076	3596.3
127.11197	2173.9
129.0916	1447.6
131.086	7214.3
133.086	10142.1
133.10132	17918.7
134.10477	2779.7
135.08055	6050.3
135.11699	38512.3
136.12061	3830.9
137.05992	2150.4
137.09631	15303.7
137.13255	17393.8
139.07562	5068.1
139.1118	8219.7
141.05437	2079.7
141.09114	5634.9
141.12717	1825.3
143.08595	4257.9
143.10657	3650.7
145.10114	8868.3
147.08067	4320.5
147.11693	16561.8
148.12036	2681.6
149.09627	6255.5
149.13263	24622.8
150.13551	3403.6
150.83392	1415.4
151.07558	3721.0
151.09677	5834.5
151.11166	8813.5
151.1483	10666.7
152.11516	1701.9
153.09128	5120.0
153.12752	6647.6
155.10686	3597.2
157.08621	3601.0
157.10159	6026.4
159.08087	2280.8
159.11702	8282.8
160.12039	2232.0
161.09628	3577.0
161.13266	14184.0
162.09967	1494.7
162.13638	2290.6
163.07506	2860.1
163.11172	7428.0
163.1483	17212.4
164.15181	2925.0
165.09117	4664.4
165.12759	7244.2
165.16374	3940.0
167.1066	3991.4
167.14304	3616.3
169.08662	2455.9
169.10194	2219.8
169.12274	1795.8
171.11691	4653.0
173.09666	3056.2
173.13289	7836.1
175.11179	4114.3
175.14833	10522.7
176.1517	2278.9
177.09045	2113.4
177.12759	6124.3
177.16411	9575.0
178.16728	1608.0
179.10649	5407.6
179.14317	7843.6
179.18015	2763.9
181.1227	5973.0
181.15862	3564.0
183.11707	2967.7
185.09691	2656.3
185.13274	5533.4
186.59756	1646.2
187.11201	2280.9
187.14807	6298.2
189.12819	2487.6
189.16374	7386.4
191.07062	1605.5
191.14342	3305.3
191.17976	6896.0
193.0844	2540.3
193.12265	4267.8
193.15916	3658.2
195.10068	2773.3
195.12325	26625.6
195.13844	4080.2
195.17426	2049.7
196.13322	1675.3
197.13309	3473.9
197.15399	1950.1
199.11134	2279.9
199.14856	3787.9
201.16365	5782.5
203.10674	2408.5
203.14345	3725.5
203.17946	6076.5
205.15935	2102.3
205.19533	3738.0
209.07889	6052.6
209.13231	2512.4
209.15361	3130.7
209.19063	2252.4
209.80148	3893.1
209.81259	2648.9
213.12787	1947.6
213.16437	3725.6
215.17949	2862.1
217.19514	4676.5
219.17545	3232.1
219.21046	3460.8
221.13272	7397.5
221.15291	2409.3
221.19066	4549.8
223.09486	1668.1
223.13249	1594.3
223.17038	2348.0
226.18028	1571.3
227.14404	1980.7
229.12196	1833.4
231.13754	1544.4
231.17419	2372.3
231.2112	3239.4
233.19063	2351.9
233.22656	2383.9
235.16939	3388.1
235.20612	4125.1
237.11053	1846.5
237.16319	2306.2
237.18471	2758.7
240.40335	1561.5
247.20569	2818.4
249.18489	5621.8
249.22183	4524.5
251.14392	1748.6
251.20035	4292.6
263.17883	1703.8
263.2005	3055.6
263.23746	2684.2
265.21603	1983.7
265.25317	1632.6
272.92249	1742.0
277.2164	3780.9
279.21219	2073.0
279.2319	2539.6
291.23221	4033.1
291.4313	1490.5
293.1366	2443.1
293.17239	1749.6
293.24875	1751.0
297.18582	2425.5
301.25186	2176.4
301.28909	3632.9
303.26871	2691.5
305.24777	3713.7
305.58545	1520.0
307.26376	2065.9
311.27386	3205.9
319.15106	2285.2
319.20682	2215.1
319.26407	8687.1
319.30002	4456.3
320.26672	2534.4
321.13129	3392.7
321.27838	2448.5
323.1456	1820.2
329.24829	7692.8
329.28378	13596.2
330.28641	3910.6
331.26337	6610.7
331.29895	1658.1
332.29144	8471.4
338.34149	4741.9
343.30002	2212.0
345.27911	5913.3
346.28217	7716.9
347.25882	23940.9
347.29456	68389.4
348.2612	5644.6
348.29788	16412.1
349.2738	10011.0
351.28915	3630.8
359.29456	2511.0
359.33005	1722.5
360.29745	5116.4
361.27365	4212.4
361.31042	17218.1
362.31332	3718.5
363.28906	5601.6
363.32687	3077.9
367.28488	2417.2
377.30185	2935.0
377.32394	4273.9
377.3436	3055.6
378.13123	1911.5
378.15778	2717.4
378.19012	2356.5
378.24789	1548.6
378.2699	10553.4
378.30429	15311.1
378.32401	1517.4
378.34821	2804.2
379.13406	2988.5
379.1712	22017.8
379.20456	10792.1
379.2626	12979.5
379.28433	29196.4
379.32101	70739.5
380.17377	5209.1
380.20953	3225.2
380.26517	5972.3
380.28784	3999.9
380.32416	22099.1
380.35266	3108.8
381.15182	6409.9
381.18753	26230.8
381.24261	5575.9
381.28061	7433.6
381.30014	3069.3
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GVX
PEPMASS=379.321485
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -55.989; sirius atomic difference: -2C, -2O; buddy atomic difference: -2C, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GVX
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GVX
SCANS=632
ADDUCT=[M+H]+
EXACTMASS=378.314184664809
FORMULA=N/A
SPLASH=splash10-001j-7927000000-671fdeab2045747ffadf
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive HF-X
IONIZATION=ESI
CHROMATOGRAPHY=LC
55.05492	42111.1
57.03414	14220.4
57.07054	56700.6
58.25746	4385.0
59.0498	4956.2
59.91671	4107.2
67.05489	63267.8
69.07055	128608.7
69.27216	4391.6
70.38048	4710.2
71.04972	10649.1
71.08621	22995.2
73.06545	4612.9
73.23293	3799.8
73.73957	4191.8
79.05488	17552.4
79.88242	4773.8
81.07047	112846.8
82.07372	7484.7
83.04946	4898.9
83.08334	6173.5
83.08611	105071.8
85.06524	25015.8
85.10162	15357.0
89.0602	18711.7
93.07039	39203.4
95.04963	6958.0
95.086	154913.1
96.84798	4429.2
97.0652	24941.3
97.10161	88964.7
97.90741	5503.9
98.51772	4616.5
99.04446	6824.4
99.08092	11970.2
101.06016	5997.7
103.04787	6030.0
103.36137	4899.9
104.04021	4909.5
106.34447	4778.1
107.08592	38133.8
109.06505	10618.5
109.10151	114164.3
110.10486	10293.9
111.04439	7488.5
111.08081	21982.5
111.11717	41918.6
113.06013	6806.2
113.09601	6732.9
115.07533	6206.2
117.05478	11020.4
119.08584	12405.2
121.1014	89861.2
122.10484	7525.4
123.08064	23263.6
123.11694	54818.3
125.09634	16330.4
125.13252	11921.8
125.53973	4874.1
127.11174	4838.2
128.28967	4580.6
129.94206	4209.8
131.08563	6974.0
133.08598	9150.8
133.1012	16576.6
135.0807	7415.7
135.11694	77924.6
136.12025	7690.5
137.0601	4858.6
137.09619	17068.8
137.13261	25912.8
139.07561	6958.0
139.11186	13185.5
141.09099	9564.6
143.10678	5962.3
145.1011	5592.7
147.11668	13291.5
149.09627	10391.5
149.13255	42425.8
151.07535	5988.3
151.1116	10037.8
151.14827	26109.7
153.09108	11988.2
153.12732	18485.2
154.13057	8567.0
155.10675	5757.3
156.34464	4074.6
159.11699	5536.6
161.13217	11408.8
162.04909	4489.4
163.0753	14837.8
163.11145	9666.2
163.14801	38132.0
164.07835	5130.0
164.15184	6675.5
165.091	5493.8
165.12723	5903.9
165.16373	6042.7
167.10672	4998.6
167.14333	6347.8
173.13223	6845.5
175.11198	12531.3
175.14804	7612.8
177.12766	9043.0
177.1642	22217.6
179.10646	8821.5
179.14294	6870.6
179.17876	4293.0
181.08519	5597.7
181.12218	5735.5
181.15863	12463.0
184.72137	4112.9
189.16356	7012.1
191.10649	19070.1
191.17943	5960.2
192.10995	16392.6
193.12273	5716.8
193.15863	7155.0
195.12303	21617.8
203.14326	5933.6
203.17879	8814.2
205.19456	7999.3
207.1376	6862.4
207.17459	6517.5
209.07864	6483.2
209.13222	7186.5
215.5354	5105.7
217.19482	4623.2
221.19029	6970.5
225.14847	4940.3
231.15939	15788.4
232.16258	10852.8
237.18433	6018.3
247.24213	24945.6
259.19052	5713.3
260.1937	16395.1
261.18472	38731.3
262.18826	53389.2
264.02026	6098.7
265.21652	4935.3
265.25253	63215.9
283.9812	4119.5
285.02728	5493.0
299.04141	4768.5
301.28909	5624.6
311.27328	5010.4
316.26505	5582.6
317.24576	6324.1
318.25211	5825.2
319.2644	4615.4
319.2977	6829.2
329.28348	14313.1
332.29178	12169.4
338.34198	7007.7
343.26367	5334.2
345.24368	20601.7
346.24591	64196.9
347.25708	9116.6
347.29431	53304.7
348.29788	14223.5
361.27359	11686.7
361.31006	18548.4
363.32535	4988.8
377.2677	5964.6
377.30267	17615.6
378.27417	32079.2
378.3056	35035.9
379.13528	10728.1
379.17236	31390.4
379.20892	20133.5
379.28241	62135.9
379.32306	38637.8
380.21158	6016.6
380.28528	12778.2
380.32507	15860.1
381.15076	11811.9
381.18829	34551.7
381.2999	389574.4
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GVY
PEPMASS=379.321612
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -55.9889; sirius atomic difference: -2C, -2O; buddy atomic difference: -2C, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GVY
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GVY
SCANS=633
ADDUCT=[M+H]+
EXACTMASS=378.31431185213
FORMULA=N/A
SPLASH=splash10-001i-7926000000-5c5fe101ab52d832c5aa
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive HF-X
IONIZATION=ESI
CHROMATOGRAPHY=LC
55.055	44103.4
56.30355	3156.0
57.03422	13791.4
57.07064	56495.4
59.04995	4076.6
62.15662	2872.8
62.8452	3242.4
64.59321	3364.4
64.61961	3406.2
67.05495	49423.0
68.39452	3433.7
68.50463	3500.0
69.03423	5307.8
69.07059	122050.2
70.07396	3433.1
70.09654	2805.6
71.04975	11188.7
71.08622	23011.3
73.0655	5156.6
74.05912	3038.3
76.39426	3679.3
79.05494	18080.2
81.07051	107102.6
82.07378	7282.8
83.04961	8421.6
83.08615	92401.6
85.02891	5484.8
85.06532	27237.2
85.1018	12800.9
89.06027	17517.0
91.05481	5065.5
93.07038	34143.1
95.04979	4860.3
95.08603	137727.2
96.08912	4996.6
97.0654	21005.4
97.1017	79228.4
99.04452	10047.7
99.08083	12973.8
101.06	7729.0
103.05602	3376.5
103.34887	2863.2
105.07014	9945.1
106.95158	3323.0
107.08595	39186.9
108.08925	5160.5
109.06518	12557.2
109.10159	107405.9
110.10486	7947.1
111.04439	5710.3
111.08078	23784.1
111.11722	39284.3
113.05998	9090.4
115.07574	3733.2
117.05476	7784.2
119.08588	11798.1
121.10146	62855.3
122.10486	6570.4
122.56957	3835.5
123.08083	18865.8
123.11707	59188.9
124.1204	3618.8
125.06029	4878.9
125.0963	16755.2
125.13255	6599.7
129.28072	2939.6
131.08582	7512.2
131.37257	3278.5
133.086	6334.3
133.10117	18297.3
135.08064	6816.4
135.11696	79797.8
135.12283	4399.9
135.44933	3296.4
136.07428	3075.9
136.12041	11602.7
137.05986	4373.0
137.09608	15519.1
137.13258	26913.4
139.07542	5246.8
139.11157	13497.8
142.61845	3568.4
143.85849	3207.9
145.10146	10616.9
147.11697	14728.1
149.09607	9954.4
149.13266	40633.5
150.09932	6350.4
151.07539	7337.8
151.09683	4880.7
151.11163	12630.0
151.14806	19067.2
153.09108	12275.6
153.12759	17254.4
155.10674	5569.6
157.10127	4584.2
157.12242	4891.5
159.11696	5763.9
161.09586	3986.1
161.13248	11677.8
161.68605	2902.2
163.07542	12444.9
163.11195	10285.9
163.14818	31485.4
164.07915	4851.7
164.15164	5268.8
165.09096	3409.6
165.12733	8847.8
165.1638	10618.4
167.10716	3914.8
167.1433	3773.2
170.9521	3279.5
171.11711	4042.8
173.0972	3578.5
173.13263	6788.3
175.11168	8416.3
175.14822	13694.1
177.12727	8173.1
177.1638	14262.2
178.16756	3588.4
179.10698	7378.6
179.14343	7777.0
179.17923	4082.4
181.12276	3957.0
181.15901	7191.0
182.16205	3887.9
183.11659	3358.8
184.83434	2945.7
189.12761	5735.9
189.1638	6411.8
191.10681	11607.2
191.17955	7195.6
192.11023	9539.8
193.12257	4168.0
193.15895	5670.4
195.12346	17387.0
195.17453	5449.5
199.14798	5206.5
201.16335	4210.6
203.17987	9279.5
205.19481	3989.2
206.10965	4425.9
209.07799	9657.5
210.70885	5526.2
210.71826	4035.0
220.12508	9376.5
221.18985	7606.5
225.14999	4025.2
229.82312	3615.8
231.15933	11641.0
232.16309	4363.8
233.19077	3824.1
235.20616	3324.0
247.24213	21275.0
249.22101	4197.6
251.20102	4261.7
259.19067	11084.8
260.19388	12671.1
261.18533	38110.1
262.18845	55744.7
265.25278	50142.8
291.19241	3403.6
301.28995	5929.2
311.27448	3626.8
317.24796	4891.3
318.25079	10174.8
319.15259	6251.7
319.26364	6508.4
319.29996	4435.9
321.2782	5257.7
329.28381	7513.0
331.26294	4294.1
332.29254	11662.7
338.34116	6614.2
343.2627	6865.9
345.24231	16718.8
345.27911	8016.5
346.24597	45182.1
347.25562	15385.8
347.29462	38730.0
348.29755	6495.1
349.27341	5188.5
361.2746	8908.7
361.31052	16075.5
363.28989	5088.6
377.26727	6575.0
377.30295	17599.2
378.24716	8346.4
378.2717	27877.1
378.30804	32766.8
378.33817	5675.1
379.13629	6928.9
379.17099	27372.8
379.20892	13000.5
379.26483	7480.5
379.28339	53660.1
379.32159	44151.6
380.1763	3676.2
380.21255	5642.5
380.28738	16795.6
380.32513	17399.1
381.15262	14114.9
381.18823	33490.1
381.22559	7701.1
381.30008	281732.5
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GVZ
PEPMASS=380.133392
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -55.1771; buddy atomic difference: -8C, -21H, 1N, 3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GVZ
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GVZ
SCANS=634
ADDUCT=[M+H]+
EXACTMASS=379.126092333984
FORMULA=N/A
SPLASH=splash10-001i-0009000000-b1222598ad5558ee36e2
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=Bruker Daltonics micrOTOF series
IONIZATION=ESI
CHROMATOGRAPHY=LC
59.54736	42.0
105.07534	54.0
107.0843	53.0
108.08744	57.0
119.57397	28.0
120.08508	27.0
120.47405	22.0
123.22426	15.0
131.38918	11.0
171.07764	45.0
239.37012	21.0
263.90329	22.0
264.18192	38.0
265.09882	30.0
277.51086	20.0
290.20129	26.0
292.08392	39.0
292.71994	5.0
293.00607	7.0
293.10635	70.0
293.20642	27.0
294.11926	38.0
295.15228	12.0
297.59967	10.0
311.10071	20.0
311.2706	206.0
318.20877	51.0
318.36676	12.0
319.08673	12.0
320.11597	567.0
320.47461	27.0
320.85345	18.0
321.09903	37.0
323.2327	27.0
329.28052	89.0
336.10837	50.0
337.11459	13.0
339.21182	48.0
343.21252	48.0
345.15121	34.0
345.26733	24.0
347.09357	23.0
347.29105	27.0
347.40094	43.0
354.14075	18.0
354.64175	15.0
360.29724	27.0
363.26266	45.0
364.83432	10.0
366.12067	56.0
378.11609	24.0
378.24347	25.0
378.35626	39.0
378.51965	12.0
379.02716	20.0
379.16656	38.0
379.2673	107.0
379.86002	8.0
380.13654	1264.0
380.55521	11.0
381.14746	247.0
381.34085	85.0
381.48346	14.0
382.18381	41.0
382.42703	230.0
382.7088	10.0
383.14566	17.0
386.1088	11.0
386.6514	5.0
387.30212	5.0
390.65738	9.0
410.20218	16.0
425.16348	40.0
434.8136	40.0
451.15948	14.0
461.79123	32.0
546.46893	8.0
613.72076	24.0
711.04578	37.0
765.90161	15.0
853.79419	22.0
898.4989	5.0
990.35162	9.0
998.74713	5.0
1249.4895	5.0
1290.1084	5.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GW0
PEPMASS=380.337727
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -54.9728; buddy atomic difference: -5C, -1H, 5N, -4O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GW0
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GW0
SCANS=635
ADDUCT=[M+H]+
EXACTMASS=379.330427379776
FORMULA=N/A
SPLASH=splash10-052s-9701000000-45621007d330f3ac72de
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
55.05476	1360.5
57.07045	25598.4
57.59439	982.9
58.77767	883.1
59.04964	3023.5
65.85668	1013.9
67.05463	3233.5
69.07031	9046.4
71.08593	16414.4
72.46641	875.5
73.0651	1966.2
74.16306	884.4
81.07019	7322.6
83.04933	1233.9
83.08575	7340.9
85.0649	1366.2
85.10138	15570.6
85.20164	970.2
85.50548	1070.9
87.04413	1559.5
89.05987	42615.5
90.06329	2103.8
90.85699	1008.5
91.89222	1246.2
93.06998	3050.5
95.08571	11572.1
95.93943	1009.6
97.06508	1695.4
97.10136	6349.3
98.10472	1255.7
99.08044	1700.1
99.11687	1575.5
103.03914	1101.7
105.07011	2155.1
107.0705	4006.0
107.08571	6121.1
109.10149	14520.7
109.13704	1077.9
111.11704	3220.5
113.05994	1623.6
113.13241	1065.7
117.29546	1140.0
119.08573	1260.0
121.10145	8753.5
123.08076	4766.8
123.1171	8588.4
125.09645	2365.1
127.11199	1888.1
130.61163	990.6
133.08636	15987.0
133.10175	1461.0
134.08954	1628.0
135.11719	4375.9
137.09677	1771.9
137.13293	3059.7
147.11725	4719.7
149.13295	6070.0
151.09677	2330.2
151.14842	1524.3
152.80775	1096.6
159.11707	1353.6
161.13281	5068.6
163.14841	3411.2
173.13292	1454.8
174.09869	1022.8
175.14847	1622.2
177.11259	3280.4
177.16467	1376.0
183.13821	1066.5
189.16368	1551.8
191.17957	1225.4
193.46768	1163.7
195.12337	20010.9
196.12712	1528.8
203.18004	2923.1
236.29143	1102.3
246.05585	1246.2
246.64679	1057.6
251.06836	1232.9
287.25485	1134.2
329.2814	1172.8
347.29703	1359.6
363.22055	3539.9
363.28915	2676.1
363.3103	15644.4
364.22275	1214.4
364.31415	3672.7
380.32727	1456.1
381.35159	5304.5
402.77914	1551.7
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GW1
PEPMASS=381.224881
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=29.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -54.0856; buddy atomic difference: -9C, -14H, 6N, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GW1
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GW1
SCANS=636
ADDUCT=[M+H]+
EXACTMASS=380.21758126
FORMULA=N/A
SPLASH=splash10-001i-0029000000-0abb70b0ca2301e14158
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
87.04062	16.0
89.04215	19.0
139.11264	25.0
156.05225	20.0
165.08842	23.0
199.12956	19.0
203.18167	28.0
211.08289	16.0
250.0788	37.0
261.16254	27.0
261.22531	20.0
262.18448	52.0
297.04193	20.0
305.9827	31.0
313.18631	22.0
321.20538	99.0
329.27896	22.0
341.21912	24.0
347.29343	20.0
358.93301	25.0
359.22403	54.0
364.14282	28.0
378.77948	17.0
379.2373	21.0
379.70016	26.0
381.2265	344.0
381.26465	39.0
382.1806	20.0
382.22592	62.0
384.37744	16.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GW2
PEPMASS=381.225199
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=29.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -54.0853; sirius atomic difference: -9C, -14H, 6N, -1O; buddy atomic difference: -9C, -14H, 6N, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GW2
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GW2
SCANS=637
ADDUCT=[M+H]+
EXACTMASS=380.21789872
FORMULA=N/A
SPLASH=splash10-001i-0009000000-3508b5b87db08d9e928f
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
87.04401	34.0
140.99799	28.0
183.04097	25.0
235.15517	25.0
236.12975	17.0
259.17288	29.0
299.1564	21.0
302.32306	29.0
315.84677	22.0
319.20059	19.0
320.86804	30.0
321.20444	145.0
321.89252	18.0
322.20602	16.0
327.2269	31.0
329.28082	17.0
341.01334	42.0
346.20013	25.0
347.28909	19.0
352.09225	23.0
359.21106	37.0
365.25494	16.0
379.2085	19.0
379.24704	24.0
380.26453	29.0
381.22363	669.0
381.29462	27.0
381.50677	23.0
382.22488	210.0
383.22491	55.0
416.17761	17.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GW3
PEPMASS=381.30065
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -54.0099; sirius atomic difference: -3C, -2H, -1O; buddy atomic difference: -3C, -2H, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GW3
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GW3
SCANS=638
ADDUCT=[M+H]+
EXACTMASS=380.293349690432
FORMULA=N/A
SPLASH=splash10-0540-5927000000-8a3bbf7f3b57edd4a2e6
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive HF-X
IONIZATION=ESI
CHROMATOGRAPHY=LC
53.40016	649.1
55.01857	1499.8
55.05497	14057.0
57.03421	4022.3
57.07061	20996.5
58.07393	1834.8
59.04987	2180.0
59.15274	581.7
61.25373	627.9
62.36501	623.5
62.51386	630.7
62.9824	890.3
63.94208	843.6
66.57864	662.5
67.05494	19276.2
68.05824	833.9
69.03414	1531.6
69.07057	38142.6
69.31113	641.3
70.07394	2889.3
71.04988	4210.6
71.0862	14502.4
72.04494	811.8
72.08146	1390.6
72.08939	1492.8
72.43577	626.0
72.49879	677.6
73.04748	7568.0
73.06541	1157.5
74.25411	659.8
75.60996	676.9
78.93044	818.5
79.00968	634.3
79.05489	6546.2
81.0705	40380.2
81.83912	706.5
82.07377	2674.4
83.04975	5557.6
83.08612	37041.5
84.08942	3339.8
85.02894	1996.7
85.06539	6319.7
85.10175	9799.6
86.06054	1676.1
87.04467	3515.5
87.08102	876.5
89.06025	11594.7
90.97712	1661.2
91.05479	3043.7
91.05785	9773.4
91.92105	878.9
93.07041	14436.5
94.07381	1102.4
95.04958	2233.7
95.08603	51956.2
96.08926	3099.4
97.06528	13186.4
97.10168	30161.2
98.10489	3738.3
99.04456	4290.5
99.08093	4269.5
99.11708	958.8
100.07613	4768.8
101.06007	3729.3
102.0083	686.7
103.04643	598.2
105.07027	4650.6
107.0496	1201.3
107.08593	17953.7
107.96715	1940.9
108.08932	1793.5
109.0652	5772.6
109.10155	40130.1
110.1049	4499.3
111.04442	16174.8
111.08083	9970.1
111.11721	15893.4
112.0478	1713.7
112.08393	1096.3
112.12051	1714.7
112.9838	792.0
113.05997	3851.5
113.09631	2604.1
114.07375	787.8
114.09163	4557.4
115.0392	2341.2
115.07571	4262.0
117.05486	1181.5
117.07012	1906.8
117.65976	680.8
119.08583	8935.2
121.06522	1883.2
121.1014	30546.0
122.10475	3565.2
123.04176	6341.5
123.08066	11245.3
123.11707	23869.6
124.07594	4590.3
124.08399	992.6
124.12028	3076.0
125.02122	1213.0
125.06007	4488.4
125.09628	8703.1
125.13272	5091.7
126.09957	1085.0
126.13574	979.4
127.07551	1905.2
127.11183	2486.3
128.10736	3294.7
129.05505	753.0
129.091	974.4
131.08578	4949.5
133.08615	5515.3
133.1013	11142.6
134.10455	831.3
135.08069	3608.5
135.11691	25669.5
136.12012	2397.2
137.05788	2841.6
137.09619	8134.5
137.13255	11805.9
138.13603	1856.3
139.07545	3918.3
139.11183	8844.1
140.11511	742.4
141.09103	2405.1
142.12257	1907.5
143.07022	1214.3
143.08563	1941.4
143.10657	2116.7
145.06561	655.6
145.1013	5953.4
147.08038	2808.9
147.117	8442.5
148.12012	912.1
149.09621	5015.4
149.13264	16015.1
150.13593	3056.1
151.02518	745.5
151.07524	2094.5
151.09659	1427.9
151.11186	4721.3
151.1481	7752.1
151.68759	684.6
152.15204	797.2
153.0537	1143.5
153.09113	5342.0
153.12746	5264.8
155.06952	1108.0
155.08585	829.4
155.10669	2591.4
156.10115	710.5
156.13812	1694.4
157.08571	1113.5
157.10112	3507.0
158.96399	754.7
159.08055	1067.5
159.11697	5519.7
161.09622	3707.6
161.13242	6929.6
163.07434	1315.1
163.11172	4291.3
163.14804	9618.1
164.15149	2099.5
165.05226	774.4
165.09122	2300.5
165.12735	2188.2
165.16389	4359.4
166.1228	1262.7
167.1069	3894.1
167.14301	4483.7
169.08598	2109.4
169.10127	1365.1
169.12221	1674.1
170.15399	1412.1
171.08047	988.3
171.10201	857.8
171.11702	4023.6
173.09631	1972.1
173.13268	4728.3
174.13533	1376.4
175.11183	2911.4
175.14821	5725.4
177.08969	3689.1
177.11232	1271.9
177.12744	3836.3
177.164	8112.5
179.06863	1712.4
179.1062	4512.3
179.14333	3260.1
179.17946	1782.8
181.08403	2809.1
181.10152	1268.9
181.12225	2913.2
181.15871	3483.5
182.16206	1069.6
183.10187	835.8
183.11682	1083.0
183.13809	1066.8
183.1752	898.8
184.16975	1246.5
185.09604	1113.3
185.13266	3234.3
187.11128	1323.4
187.14804	2932.8
189.09044	1187.3
189.12732	813.8
189.16364	3574.2
191.06866	1103.5
191.10588	1051.5
191.14311	1880.3
191.17953	4637.4
193.08379	4176.8
193.12192	2204.2
193.15797	1509.7
193.19554	1349.9
195.10036	7336.1
195.12302	17764.8
195.13814	2862.8
195.17407	2128.5
196.12598	1945.1
197.07913	849.5
197.11823	1364.1
197.13245	2313.2
198.18507	975.7
199.11159	2715.6
199.14842	1860.5
201.12743	1716.6
201.16368	1850.3
203.10614	939.9
203.14305	865.8
203.17932	2775.9
205.12257	879.7
205.15839	1251.0
205.1953	2994.6
206.19861	682.1
207.10074	1144.5
207.1375	894.2
207.17455	1649.5
209.07863	15843.9
209.11646	781.7
209.13257	1911.9
209.15384	1365.9
209.1893	1020.9
210.08105	1027.0
211.09444	1218.6
211.1113	1321.3
211.13237	711.5
211.14815	2877.0
211.17757	1517.9
211.18736	816.9
213.12793	1423.7
213.16333	1590.7
215.14328	1623.0
215.1795	1629.4
217.12192	984.5
217.19473	1447.6
219.10037	967.1
219.13785	1630.6
219.17485	947.8
219.21092	2163.1
220.12405	1232.9
220.21379	1086.6
221.07773	1053.5
221.11578	828.9
221.13281	1591.9
221.15343	1378.7
221.19017	2147.7
223.09399	3110.0
223.13321	1116.9
223.14755	962.5
223.20586	1610.1
224.1734	793.1
225.12773	957.3
225.16377	855.0
226.21565	785.3
227.10597	865.4
227.14273	1725.5
227.18042	1008.5
229.12233	791.1
229.15845	1482.8
229.19467	1216.4
231.17372	1146.8
231.21021	1101.4
233.15242	1219.1
233.22658	1407.3
234.23003	879.4
235.09477	1603.9
235.13135	1391.3
235.14764	1032.8
235.16927	1380.3
235.20512	740.2
235.24225	1261.9
237.10962	5930.5
237.12457	1055.5
237.14862	921.3
237.16269	1683.1
237.18448	1688.3
237.22122	1931.6
239.14268	758.0
239.17944	1306.7
240.23233	1256.7
241.15828	968.1
241.19481	993.9
243.21065	945.0
245.07626	962.8
245.22606	1005.3
247.20598	950.7
247.24188	2973.6
248.24524	1052.1
249.11	1081.0
249.18446	1744.0
249.22125	1772.7
251.08974	834.2
251.10603	720.5
251.12607	1585.5
251.14171	991.1
251.19975	1151.3
253.19537	1034.7
254.24739	1286.1
255.17418	1006.5
257.117	954.4
261.25745	1242.3
263.2009	2750.7
265.10468	1341.9
265.19461	1167.6
265.21674	913.9
265.25262	4472.8
266.25616	893.8
267.12027	2481.2
269.15237	939.7
269.18954	1169.4
273.25839	981.5
275.20004	881.5
275.27301	1881.9
277.14084	1267.9
277.21622	1557.7
277.25262	1102.0
279.15573	1366.0
279.26831	946.7
281.13498	1530.3
285.25714	2305.7
287.20181	933.9
287.2373	782.1
287.27295	1308.9
289.25287	1095.0
291.21103	824.0
291.26859	1162.5
293.13629	2374.0
293.17154	3496.5
293.28387	4560.2
295.15167	1479.1
303.26852	5131.8
303.30432	6051.9
304.27258	1241.4
304.30811	3813.6
305.13608	1717.0
305.28348	2396.3
307.1514	1539.1
307.26257	1621.9
309.14789	892.0
309.16629	917.5
313.25229	2097.4
314.2558	831.2
315.26855	1021.4
317.17453	935.4
317.24768	1798.5
319.1521	887.9
319.18774	883.5
319.26334	7642.3
319.29761	982.0
320.2948	3306.7
321.1312	1645.0
321.16681	2508.2
321.22177	1048.5
321.25885	1270.8
321.27908	9702.0
321.31464	7010.1
322.28223	2114.7
322.31805	4167.4
323.146	4836.4
323.18225	1383.5
323.2019	923.9
324.14978	791.7
324.98627	3650.0
325.16162	1020.4
329.28329	1506.2
331.26328	11583.3
331.29895	1266.6
332.26709	1347.3
333.27859	2807.4
335.18304	1166.2
335.29367	1716.6
336.89395	1184.9
338.34158	58920.4
339.26773	780.7
339.34506	34240.6
340.34763	4334.3
341.0177	6626.8
342.01797	2082.2
342.99637	2213.7
343.99664	1029.5
345.24136	1086.7
345.2793	3494.5
345.31445	950.8
347.25803	1224.6
347.29489	4601.0
348.26123	1017.5
348.29758	3723.3
349.21698	1129.2
349.24951	1259.6
349.2738	23843.5
349.30972	4206.7
350.27658	5699.6
350.31384	1417.9
351.23557	1342.8
351.28998	1402.1
359.02838	34576.3
360.02927	8305.2
361.30908	2474.7
362.31253	1421.3
363.14255	1643.9
363.17749	2813.9
363.26804	710.2
363.28903	8195.6
363.3262	6774.4
364.29141	2602.1
364.32864	1264.0
367.28415	6899.4
368.28757	1212.8
379.26031	1051.3
379.28223	1958.2
379.32251	5352.4
380.17368	5808.5
380.20892	3474.7
380.26437	2083.7
380.28842	4689.1
380.32669	6135.8
380.35443	1546.1
381.11325	1398.3
381.15198	13567.4
381.18805	53524.5
381.22263	6371.4
381.24249	5599.7
381.2775	10467.2
381.30002	24982.5
381.33743	1795.3
382.04556	1155.5
382.15396	2268.0
382.19113	10117.5
382.22205	1501.4
382.24719	1658.5
382.27945	4184.0
382.30542	4609.7
382.40567	1438.6
383.14645	1099.0
383.16806	6612.4
383.20251	11700.9
383.23392	3439.4
383.25885	3488.5
383.29086	5957.4
383.31183	1906.7
383.33322	1578.8
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GW4
PEPMASS=381.312484
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=29.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -53.998; buddy atomic difference: -4C, -2H, 2N, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GW4
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GW4
SCANS=639
ADDUCT=[M+H]+
EXACTMASS=380.30518379
FORMULA=N/A
SPLASH=splash10-03e9-0319000000-270e9b60d9b72cf07765
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
79.04897	13.0
84.08693	23.0
85.09878	35.0
86.06494	17.0
86.09233	29.0
91.05372	32.0
93.06997	33.0
95.05721	25.0
95.08263	23.0
99.08024	22.0
102.08678	24.0
105.03647	47.0
105.06831	14.0
109.09827	29.0
110.73467	34.0
115.05312	42.0
115.07366	21.0
116.06847	32.0
117.06765	43.0
119.08559	78.0
120.08715	30.0
121.10113	50.0
122.10564	25.0
123.03775	22.0
127.11066	15.0
130.0878	30.0
131.08641	85.0
133.06325	40.0
133.10078	42.0
135.05751	24.0
135.08008	36.0
135.11479	118.0
136.04854	30.0
136.1098	64.0
139.10767	30.0
140.11125	40.0
141.0914	20.0
143.06973	27.0
145.09872	23.0
147.11455	15.0
149.0573	21.0
149.08463	27.0
149.11081	27.0
150.06274	44.0
150.08548	24.0
150.12248	25.0
152.10504	32.0
153.09811	35.0
154.08125	18.0
154.93297	29.0
155.06425	18.0
157.10408	30.0
158.09999	21.0
159.11766	45.0
161.09818	23.0
161.12189	20.0
163.07838	44.0
168.10239	31.0
171.98154	21.0
173.13319	34.0
175.12022	55.0
180.11308	20.0
181.04723	23.0
181.07851	13.0
181.10339	21.0
181.55121	14.0
184.09012	12.0
185.08502	23.0
187.10022	27.0
188.0407	18.0
188.12691	36.0
195.03772	22.0
196.02002	33.0
196.04782	16.0
197.08133	37.0
197.11317	32.0
199.09714	30.0
201.4514	15.0
204.09158	23.0
204.14572	21.0
205.13722	24.0
205.16629	27.0
209.01331	22.0
211.05333	29.0
214.16492	33.0
215.08337	17.0
217.2001	21.0
218.09863	17.0
218.15544	16.0
219.13562	11.0
219.15808	21.0
222.19563	27.0
223.20558	23.0
225.04915	26.0
227.17355	25.0
229.19586	43.0
230.98936	17.0
234.16139	13.0
235.12013	30.0
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511.0386	25.0
527.25916	22.0
536.31604	25.0
588.32312	13.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GW5
PEPMASS=381.337405
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=29.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -53.9731; sirius atomic difference: -3C, 2H, 2N, -3O; buddy atomic difference: -2C, 2H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GW5
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GW5
SCANS=640
ADDUCT=[M+H]+
EXACTMASS=380.33010494
FORMULA=N/A
SPLASH=splash10-000t-3934000000-c4e5b093e8a938eba364
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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322.13562	26.0
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345.3075	20.0
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364.00595	23.0
364.19553	21.0
365.29709	20.0
379.34171	21.0
381.29446	25.0
381.34683	20.0
382.3215	17.0
382.43259	28.0
383.26859	44.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GW6
PEPMASS=381.34857
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=29.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -53.9619; sirius atomic difference: -3C, 2H, 2N, -3O; buddy atomic difference: -3C, 2H, 2N, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GW6
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GW6
SCANS=641
ADDUCT=[M+H]+
EXACTMASS=380.34126997
FORMULA=N/A
SPLASH=splash10-001i-0559000000-101446092f058ca6743f
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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1976.82141	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GW7
PEPMASS=381.349078
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=29.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -53.9614; sirius atomic difference: -3C, 2H, 2N, -3O; buddy atomic difference: -3C, 2H, 2N, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GW7
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GW7
SCANS=642
ADDUCT=[M+H]+
EXACTMASS=380.34177835
FORMULA=N/A
SPLASH=splash10-001i-0549000000-a7f52e22bd79cdbbabfa
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GW8
PEPMASS=381.349892
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=29.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -53.9606; sirius atomic difference: -3C, 2H, 2N, -3O; buddy atomic difference: 2C, 2H); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GW8
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GW8
SCANS=643
ADDUCT=[M+H]+
EXACTMASS=380.34259171
FORMULA=N/A
SPLASH=splash10-001i-1649000000-86d129dae2f107d1e088
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GW9
PEPMASS=381.3499
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=29.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -53.9606; sirius atomic difference: -3C, 2H, 2N, -3O; buddy atomic difference: 2C, 2H); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GW9
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GW9
SCANS=644
ADDUCT=[M+H]+
EXACTMASS=380.34260029
FORMULA=N/A
SPLASH=splash10-001i-1849000000-c3bc204c6fdac34490fb
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
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DATACOLLECTOR=helenamrusso
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GWB
PEPMASS=381.350009
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=29.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -53.9605; sirius atomic difference: -3C, 2H, 2N, -3O; buddy atomic difference: 2C, 2H); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GWB
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GWB
SCANS=646
ADDUCT=[M+H]+
EXACTMASS=380.34270902
FORMULA=N/A
SPLASH=splash10-001i-0659000000-2694e8373b2811f86a70
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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77.09938	20.0
78.35442	20.0
81.06422	280.0
85.06011	236.0
86.90554	20.0
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90.16238	20.0
91.06136	168.0
91.07654	48.0
92.63142	20.0
95.08693	164.0
97.09633	268.0
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100.37799	20.0
101.19035	20.0
107.08639	268.0
108.08805	172.0
108.26796	20.0
108.37763	20.0
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110.03979	172.0
111.10603	208.0
113.41055	20.0
118.61398	20.0
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119.08553	296.0
119.48387	180.0
121.09969	144.0
121.37991	20.0
124.41932	20.0
125.12999	136.0
125.42151	20.0
127.07237	180.0
130.68588	20.0
131.08913	328.0
132.87465	20.0
133.10036	432.0
134.10608	252.0
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137.09244	144.0
138.08592	220.0
138.21678	20.0
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139.44666	20.0
141.17999	68.0
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149.13078	224.0
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1886.41895	20.0
1887.0321	20.0
1896.59644	20.0
1924.24805	20.0
1960.70032	20.0
1981.0719	20.0
1984.25	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GWC
PEPMASS=381.350256
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=29.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -53.9602; sirius atomic difference: -3C, 2H, 2N, -3O; buddy atomic difference: 2C, 2H); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GWC
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GWC
SCANS=647
ADDUCT=[M+H]+
EXACTMASS=380.34295631
FORMULA=N/A
SPLASH=splash10-001i-1659000000-a245072eabcc86a94068
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
75.0608	20.0
76.01115	20.0
80.22628	20.0
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84.08415	84.0
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86.09475	404.0
88.06619	96.0
89.05592	220.0
93.06633	216.0
94.36739	20.0
94.71341	200.0
95.08309	232.0
95.97329	20.0
96.09019	232.0
96.31054	20.0
97.10005	296.0
98.15134	20.0
102.00364	20.0
102.48813	20.0
103.03429	112.0
105.06834	424.0
105.46815	124.0
105.74805	20.0
105.99763	20.0
107.07907	208.0
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110.10587	228.0
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125.13313	328.0
127.14495	188.0
128.10399	196.0
128.16701	20.0
132.10304	556.0
133.10196	800.0
134.7381	20.0
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135.11266	144.0
137.13254	200.0
137.29556	20.0
139.11159	204.0
139.14441	236.0
139.79478	20.0
139.81595	20.0
141.08876	228.0
143.09793	200.0
145.10265	392.0
145.19604	136.0
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146.11743	264.0
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147.32393	72.0
149.10291	232.0
149.13284	260.0
149.7153	20.0
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187.58842	20.0
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192.01181	20.0
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193.12088	108.0
195.62657	20.0
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201.15421	56.0
202.19319	20.0
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324.12778	212.0
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331.17395	264.0
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335.75928	20.0
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340.28442	176.0
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342.21991	20.0
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344.27524	72.0
346.21091	20.0
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347.29141	220.0
351.92371	20.0
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355.25092	188.0
357.05563	140.0
360.38428	56.0
361.07153	164.0
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362.26251	212.0
363.10306	156.0
363.30222	352.0
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364.43399	88.0
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365.24664	172.0
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367.12225	20.0
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379.20703	184.0
379.23077	244.0
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380.2153	180.0
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380.35098	120.0
380.77762	88.0
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381.2272	436.0
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1954.57227	20.0
1992.55908	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GWD
PEPMASS=381.35024
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=29.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -53.9603; sirius atomic difference: -3C, 2H, 2N, -3O; buddy atomic difference: 2C, 2H); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GWD
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GWD
SCANS=648
ADDUCT=[M+H]+
EXACTMASS=380.34293991
FORMULA=N/A
SPLASH=splash10-001i-0749000000-8d9bdd67525119f59bbc
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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1990.66748	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GWE
PEPMASS=381.350462
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=29.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -53.96; buddy atomic difference: 2C, 2H); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GWE
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GWE
SCANS=649
ADDUCT=[M+H]+
EXACTMASS=380.34316231
FORMULA=N/A
SPLASH=splash10-001i-0749000000-5b4380765f4041c50a09
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=29.0
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FILENAME=C26_library_final.mzXML
SEQ=*..*
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
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INCHI=N/A
INCHIAUX=N/A
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SUBMITUSER=N/A
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USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GWF
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INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GWG
PEPMASS=381.350611
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=29.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
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ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GWG
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GWG
SCANS=651
ADDUCT=[M+H]+
EXACTMASS=380.34331134
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MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
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1991.25513	20.0
END IONS

BEGIN IONS
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MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=29.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GWH
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GWH
SCANS=652
ADDUCT=[M+H]+
EXACTMASS=380.34344277
FORMULA=N/A
SPLASH=splash10-001i-1439000000-e34555797040d26164a4
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INSTRUMENT_MODEL=maXis impact
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GWI
PEPMASS=381.350819
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=29.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -53.9597; buddy atomic difference: 2C, 2H); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GWI
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GWI
SCANS=653
ADDUCT=[M+H]+
EXACTMASS=380.34351853
FORMULA=N/A
SPLASH=splash10-001i-1759000000-74786b41f297ee094e02
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
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BEGIN IONS
TITLE=GNPS2LIB00000009GWK
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=29.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
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DATACOLLECTOR=helenamrusso
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INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
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SPECTRUMID=GNPS2LIB00000009GWK
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GWK
SCANS=655
ADDUCT=[M+H]+
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FORMULA=N/A
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GWL
PEPMASS=381.350966
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=29.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -53.9595; buddy atomic difference: 2C, 2H); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GWL
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GWL
SCANS=656
ADDUCT=[M+H]+
EXACTMASS=380.34366638
FORMULA=N/A
SPLASH=splash10-001i-1649000000-be60bd0f2dea94663f3e
MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GWM
PEPMASS=381.351088
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=29.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -53.9594; sirius atomic difference: -3C, 2H, 2N, -3O; buddy atomic difference: 2C, 2H); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GWM
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GWM
SCANS=657
ADDUCT=[M+H]+
EXACTMASS=380.34378784
FORMULA=N/A
SPLASH=splash10-001i-0549000000-a8219944c47d65501ef1
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

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END IONS

BEGIN IONS
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USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GWO
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BEGIN IONS
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GWQ
PEPMASS=381.351118
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=29.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -53.9594; sirius atomic difference: -3C, 2H, 2N, -3O; buddy atomic difference: 2C, 2H); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GWQ
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GWQ
SCANS=661
ADDUCT=[M+H]+
EXACTMASS=380.34381758
FORMULA=N/A
SPLASH=splash10-001j-0649000000-51b133b78b8bff528746
MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GWR
PEPMASS=381.351245
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=29.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -53.9593; sirius atomic difference: 2C, 2H; buddy atomic difference: 2C, 2H); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GWR
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GWR
SCANS=662
ADDUCT=[M+H]+
EXACTMASS=380.34394486
FORMULA=N/A
SPLASH=splash10-001i-1659000000-df140dace1547776a248
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
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FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=29.0
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FILENAME=C26_library_final.mzXML
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
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BEGIN IONS
TITLE=GNPS2LIB00000009GWT
PEPMASS=381.351364
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=29.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
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ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -53.9591; sirius atomic difference: -3C, 2H, 2N, -3O; buddy atomic difference: 2C, 2H); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
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ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GWU
PEPMASS=381.351544
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=29.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -53.959; buddy atomic difference: 2C, 2H); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GWU
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GWU
SCANS=665
ADDUCT=[M+H]+
EXACTMASS=380.34424428
FORMULA=N/A
SPLASH=splash10-001i-1639000000-86b2de927b9e80a8992a
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GWV
PEPMASS=381.351621
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=29.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -53.9589; sirius atomic difference: -3C, 2H, 2N, -3O; buddy atomic difference: 2C, 2H); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GWV
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GWV
SCANS=666
ADDUCT=[M+H]+
EXACTMASS=380.34432083
FORMULA=N/A
SPLASH=splash10-001i-0859000000-e8ba9e59a573d2859872
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GWW
PEPMASS=381.351736
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=29.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -53.9588; sirius atomic difference: -3C, 2H, 2N, -3O; buddy atomic difference: 2C, 2H); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GWW
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GWW
SCANS=667
ADDUCT=[M+H]+
EXACTMASS=380.34443599
FORMULA=N/A
SPLASH=splash10-001i-0649000000-4efd38b90440a2e5ec95
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GWX
PEPMASS=381.352428
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=29.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -53.9581; sirius atomic difference: 2C, 2H; buddy atomic difference: 2C, 2H); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GWX
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GWX
SCANS=668
ADDUCT=[M+H]+
EXACTMASS=380.34512763
FORMULA=N/A
SPLASH=splash10-001i-1859000000-5605ba03f3cab15504a6
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GWY
PEPMASS=382.240734
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=29.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -53.0698; sirius atomic difference: -11C, -14H, 2B, 1F, 5N, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GWY
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GWY
SCANS=669
ADDUCT=[M+H]+
EXACTMASS=381.23343386
FORMULA=N/A
SPLASH=splash10-052f-0329000000-5175583c4feaa11aa407
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GWZ
PEPMASS=382.294672
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -53.0158; sirius atomic difference: -4C, -3H, 1N, -1O; buddy atomic difference: -4C, -3H, 1N, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GWZ
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GWZ
SCANS=670
ADDUCT=[M+H]+
EXACTMASS=381.287371733226
FORMULA=N/A
SPLASH=splash10-0ue9-2988000000-d42c7ec8805b155449c4
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
79.05386	1145.8
81.0699	5235.4
83.08568	2319.2
84.17963	1092.9
85.06473	1675.9
93.06957	2379.4
93.41993	1028.3
95.08543	9965.8
97.06471	1670.2
97.10102	5740.5
105.06991	1347.5
105.6619	990.5
107.08492	2166.0
109.10106	5397.4
111.07993	1449.2
113.06014	1083.8
119.0853	4776.9
121.10084	5565.6
123.11649	5174.5
124.12024	1107.1
127.07565	7720.2
133.10107	2313.7
135.11674	2429.9
137.09575	1611.5
137.13239	1649.3
139.07481	1243.0
143.10625	1812.1
145.08601	16103.6
145.10098	18906.4
147.11647	2038.7
149.13239	4463.1
155.14294	1439.1
157.08499	8953.8
159.08005	1319.9
159.11688	5860.7
161.13217	1415.9
163.11209	1095.0
163.14735	1829.5
171.10181	2354.8
171.11552	1449.6
173.13191	1907.0
177.16295	1432.0
185.1331	1382.8
189.16466	1159.9
191.14227	1393.7
197.11607	1072.1
201.16342	96987.2
241.19444	17627.1
255.21017	1780.1
259.7666	1039.4
266.86792	1261.3
283.20538	4347.3
301.28748	1756.0
311.12814	1456.1
315.23154	4990.6
319.29843	1889.2
326.15091	1911.8
329.28214	2066.0
333.24246	29821.1
344.01724	1350.9
347.2944	5914.0
365.30402	2111.2
367.18896	15360.8
382.21063	30191.8
382.27588	7439.4
382.32635	10533.8
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GX0
PEPMASS=382.314606
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -52.9959); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GX0
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GX0
SCANS=671
ADDUCT=[M+H]+
EXACTMASS=381.30730571289104
FORMULA=N/A
SPLASH=splash10-0wmi-0519000000-3ac45e570e7a07a8ff23
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap Velos
IONIZATION=ESI
CHROMATOGRAPHY=LC
103.05499	462.9
113.14816	3.4
128.9501	3.8
133.95508	3.7
153.14769	13.2
161.26064	9.6
162.24716	7.2
165.0372	7.4
169.00375	7.9
171.0943	8.1
173.2005	24.3
175.0459	221.5
176.16437	11.3
179.18134	5.1
183.15775	5.9
191.08179	22.6
193.04529	10.4
197.13651	2.8
199.98615	9.2
201.24002	4.0
203.08231	13.8
205.08109	8.9
208.15634	4.3
209.12735	2.4
216.85596	8.7
218.92538	7.8
220.20721	9.0
221.33743	3.7
229.26074	3.7
231.19882	7.1
238.19562	8.5
242.38791	11.5
243.93076	2.8
245.35916	3.7
250.20239	21.3
261.54813	18.4
269.24731	3.1
270.05243	4.5
273.04788	13.8
274.3454	11.6
283.29828	23.9
284.34158	12.0
287.09283	11.0
289.08981	3.3
291.27631	7.9
292.2619	7.9
294.35461	26.0
295.25623	3.2
296.37558	6.1
297.09863	4.4
301.27542	7.9
303.43335	4.3
304.29333	10.9
305.08899	6.5
305.9679	7.8
309.03842	21.1
310.22366	13.6
311.45151	5.2
313.21796	10.0
318.26184	6.3
319.22443	53.7
319.98294	6.1
322.2692	40.9
322.95697	11.2
323.67496	15.8
325.19547	22.7
329.2905	9.4
330.29001	48.4
336.18597	33.4
337.21909	184.8
338.25266	27.3
339.06116	10.8
339.92764	20.7
340.96561	5.5
346.28543	43.4
347.29788	179.6
348.34137	27.5
350.27814	12.8
364.31393	310.2
365.32605	185.6
366.621	10.8
373.19342	6.7
381.66385	10.9
383.16693	7.6
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GX1
PEPMASS=382.32
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -52.9905; buddy atomic difference: -1C, -3H, 3N); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GX1
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GX1
SCANS=672
ADDUCT=[M+H]+
EXACTMASS=381.3127
FORMULA=N/A
SPLASH=splash10-0f9i-0429000000-1a21a7b666463d1ed967
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap Velos
IONIZATION=ESI
CHROMATOGRAPHY=LC
96.11898	7.7
101.28991	3.2
103.0757	223.4
113.07531	4.6
119.14452	2.5
123.02764	14.9
125.08633	8.0
131.35815	2.8
136.36975	2.4
143.27924	4.2
159.12955	7.7
165.16951	3.3
175.16301	207.7
179.29291	12.7
181.12112	2.3
189.22684	7.5
192.13004	4.4
193.10486	3.0
203.24756	7.5
209.06427	8.6
211.36984	8.7
213.3136	8.3
215.12653	11.7
220.17529	9.2
234.21371	5.2
239.25085	2.8
242.51297	3.6
243.39258	9.3
246.16077	2.3
252.67664	7.2
255.40268	8.4
261.34766	12.5
265.3634	10.2
267.18851	10.4
269.1723	8.2
271.18567	23.7
273.49564	14.7
275.1926	3.6
276.17065	4.9
279.32877	2.1
284.43179	7.5
287.25339	5.2
293.29132	6.6
294.29501	4.5
295.13705	17.5
301.30298	18.5
303.20721	19.3
304.13257	13.0
306.91147	4.2
308.29758	8.3
309.19131	22.7
317.65152	6.6
319.2724	58.2
322.87671	17.4
324.3248	17.0
329.28439	7.4
329.91214	4.4
336.32803	15.8
337.19556	328.5
338.21002	23.7
340.2699	9.1
340.95795	6.6
346.28455	33.3
347.29535	20.8
350.33118	33.1
351.94293	4.7
354.41507	2.5
363.49832	16.6
364.29251	153.7
365.33313	94.8
366.15717	8.6
382.34375	10.8
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GX2
PEPMASS=382.33022
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=29.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -52.9803; sirius atomic difference: -4C, 1H, 3N, -3O; buddy atomic difference: -3C, 1H, 1N, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GX2
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GX2
SCANS=673
ADDUCT=[M+H]+
EXACTMASS=381.32292013
FORMULA=N/A
SPLASH=splash10-0f89-2519000000-204b6f5c3cf942bc47bc
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
81.07152	26.0
83.08091	16.0
93.06788	26.0
95.08318	36.0
97.10315	28.0
100.07616	186.0
101.07729	25.0
117.09097	32.0
119.08463	30.0
165.15895	28.0
221.18793	27.0
263.23911	37.0
282.11005	32.0
300.23932	20.0
329.28592	18.0
343.2305	21.0
347.28897	16.0
363.15933	21.0
379.06873	24.0
380.3165	41.0
381.14401	22.0
382.29828	21.0
382.34332	71.0
383.20303	52.0
383.31119	23.0
383.4017	26.0
384.22995	32.0
384.2684	28.0
384.29761	31.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GX3
PEPMASS=382.330432
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=29.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -52.9801; sirius atomic difference: -3C, 1H, 1N, -2O; buddy atomic difference: -3C, 1H, 1N, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GX3
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GX3
SCANS=674
ADDUCT=[M+H]+
EXACTMASS=381.32313228
FORMULA=N/A
SPLASH=splash10-001i-0009000000-62404ad795691f37b0b5
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
85.10119	25.0
97.1002	21.0
118.08667	27.0
239.23006	16.0
265.26288	19.0
309.29318	17.0
329.2868	24.0
344.77841	18.0
347.29291	18.0
361.302	21.0
366.33923	21.0
381.26645	30.0
382.26718	34.0
382.33118	43.0
382.43774	44.0
383.2222	17.0
383.27759	116.0
383.37292	23.0
384.28049	39.0
384.37726	18.0
506.27866	21.0
523.28278	26.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GX4
PEPMASS=382.332013
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=29.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -52.9785; sirius atomic difference: -3C, 1H, 1N, -2O; buddy atomic difference: -3C, 1H, 1N, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GX4
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GX4
SCANS=675
ADDUCT=[M+H]+
EXACTMASS=381.32471286
FORMULA=N/A
SPLASH=splash10-00lr-0519000000-b79ea272f61b65a3e42c
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
93.0664	21.0
95.08693	30.0
118.08482	276.0
131.09334	19.0
133.09476	23.0
135.11909	28.0
147.10921	34.0
217.95421	24.0
265.25534	32.0
281.24365	28.0
311.23495	19.0
329.28806	24.0
330.83685	24.0
347.2952	18.0
364.3269	44.0
365.25836	27.0
380.3111	19.0
381.26086	46.0
382.33588	147.0
383.27881	86.0
383.32611	32.0
383.36536	55.0
384.22025	20.0
384.27649	30.0
385.08923	26.0
385.28549	23.0
482.2662	23.0
525.28619	23.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GX5
PEPMASS=382.367004
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -52.9435; sirius atomic difference: -2C, 5H, 1N, -3O; buddy atomic difference: -2C, 5H, 1N, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GX5
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GX5
SCANS=676
ADDUCT=[M+H]+
EXACTMASS=381.35970439453104
FORMULA=N/A
SPLASH=splash10-01x0-0129000000-cb2c4b1ee9698624d89f
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap Velos
IONIZATION=ESI
CHROMATOGRAPHY=LC
83.10078	5.5
111.16943	10.2
123.15472	6.9
125.912	5.3
132.0343	4.0
138.11197	4.3
140.10297	19.7
141.14984	9.3
149.38629	6.3
150.10106	6.1
156.05931	8.3
165.27995	11.1
170.00098	10.4
175.10808	6.2
183.69704	13.7
184.32095	6.4
192.37015	4.8
193.34802	3.8
199.08182	3.3
201.42896	5.5
207.19165	7.8
210.27115	5.1
220.15771	3.3
221.47684	13.0
222.30106	5.8
235.34149	3.2
237.125	4.2
238.7887	3.5
240.39084	3.6
247.25894	18.4
252.36398	12.7
253.26285	8.4
255.23218	14.8
256.49298	25.2
257.29044	7.3
258.28033	3.2
261.29678	10.0
265.19345	5.0
267.23459	15.5
268.51474	4.2
269.43842	6.8
270.26324	34.3
274.10577	3.4
283.29135	10.1
284.37766	36.2
288.38522	10.1
289.18784	14.3
290.25635	9.4
292.60876	6.2
297.01108	4.0
298.39594	34.2
301.37704	16.0
302.26361	8.1
306.50732	16.7
310.44153	11.1
311.43054	8.0
312.35342	16.0
318.36789	3.2
320.43344	2.3
321.4451	120.6
322.45062	39.3
323.39578	48.1
324.03076	28.2
325.23712	11.9
326.2056	14.9
327.1778	15.3
329.2905	5.0
332.42709	3.5
337.49966	12.4
339.00867	3.0
340.30261	70.7
346.37378	35.4
347.29358	20.7
350.4537	9.8
351.20322	8.0
352.31744	18.2
354.51294	44.9
355.27304	4.3
364.38327	220.0
365.33618	104.8
367.31519	8.5
382.46365	162.7
383.49048	37.9
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GX6
PEPMASS=382.368286
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -52.9422; sirius atomic difference: -2C, 5H, 1N, -3O; buddy atomic difference: -2C, 5H, 1N, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GX6
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GX6
SCANS=677
ADDUCT=[M+H]+
EXACTMASS=381.360986132813
FORMULA=N/A
SPLASH=splash10-001i-2309000000-a45d38e3aec04f4df1d7
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Orbitrap ID-X
IONIZATION=ESI
CHROMATOGRAPHY=LC
63.65162	2452.8
63.8889	2492.2
69.06963	7814.1
71.08546	3672.7
72.88564	2525.8
74.90218	2265.0
76.30125	2817.4
81.06966	10916.5
83.08526	11912.5
88.40694	2515.6
91.32882	2404.1
94.3756	2405.0
95.08526	17703.7
96.08878	2671.5
97.10094	13217.7
98.68955	3134.5
109.10096	13822.6
110.03502	2282.7
111.11669	7540.6
114.31129	2894.7
121.10107	3333.7
123.11656	6513.3
124.53157	2795.8
125.09577	2897.7
125.13227	5850.9
135.11708	4902.1
137.13237	4594.6
140.10722	3244.3
149.13243	4876.6
161.13222	3522.2
162.04044	2345.6
162.73457	2301.5
164.4761	3047.7
164.49149	2922.2
165.1637	3060.8
169.40674	2387.4
173.48416	20080.2
179.14311	3689.0
183.75996	2839.8
202.06694	272.7
202.0777	5808.9
209.19005	6701.7
241.93518	2816.3
251.23715	3547.7
257.88162	2573.5
319.33557	4453.4
329.28558	3680.2
337.34659	3170.2
346.31274	3641.8
347.29422	4365.6
347.33151	19877.9
364.32312	48408.5
365.34244	10722.7
382.33322	48443.2
382.3688	129545.8
382.44275	5885.0
383.35291	28449.6
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GX7
PEPMASS=383.014343
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -52.2962); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GX7
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GX7
SCANS=678
ADDUCT=[M+H]+
EXACTMASS=382.007043261719
FORMULA=N/A
SPLASH=splash10-0g4r-0039000000-4c5eaf8144992259981e
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap Velos
IONIZATION=ESI
CHROMATOGRAPHY=LC
83.09682	2.9
93.27887	4.6
116.26222	5.5
127.0435	6.0
129.13332	5.2
132.09973	5.4
159.06625	9.4
171.35211	19.0
183.04778	3.9
203.77222	14.3
213.25995	27.7
218.94543	16.1
222.37793	10.2
228.30124	23.0
237.25821	12.3
239.04697	8.1
240.24451	3.4
243.27921	15.2
244.96127	11.0
251.30225	18.6
263.16519	4.9
264.23154	22.2
265.28763	8.5
266.11044	20.9
293.14139	8.7
295.30215	6.6
298.18246	29.7
300.31729	23.3
301.22687	83.9
305.35016	6.8
307.27972	15.3
309.17487	10.1
310.44092	8.2
311.4614	19.1
314.74109	12.0
321.3465	30.5
322.37616	34.2
323.29691	67.8
324.38803	2.3
325.17664	59.9
326.5303	3.7
329.28778	3.9
337.28882	8.2
339.15494	86.0
340.24878	35.9
341.22412	10.0
347.28726	9.6
348.30396	3.9
351.47104	10.6
353.28021	15.5
356.27765	14.2
363.55698	2.8
364.57602	59.0
365.36545	71.2
382.53629	15.8
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GX8
PEPMASS=383.167502
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -52.143); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GX8
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GX8
SCANS=679
ADDUCT=[M+H]+
EXACTMASS=382.16020236497104
FORMULA=N/A
SPLASH=splash10-0fki-1911000000-1de00e55c4fbd8e6f884
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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79.05483	4921.8
81.06631	2337.3
81.07059	14930.8
81.59763	2633.7
83.04987	2839.5
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85.02892	4593.2
85.06561	5317.1
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97.06526	28506.6
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99.04463	13913.5
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101.05994	10753.9
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106.01759	2424.2
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109.06527	18380.7
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111.04427	5741.6
111.081	13081.5
111.11722	3757.9
113.05988	10192.8
113.09615	2766.7
115.07584	8137.9
119.08573	9974.9
121.06251	13307.6
121.10147	20128.9
123.04189	102428.2
123.0807	52912.6
123.11693	15415.0
125.02098	5545.8
125.06001	7506.1
125.09631	6968.2
127.07613	3347.7
133.10124	5757.9
135.07907	10400.0
135.11691	10492.6
137.0575	101526.8
137.09624	22396.1
137.13286	12481.9
139.0753	10672.6
139.112	4724.4
141.09126	3352.4
146.31802	2922.0
149.05846	3198.5
149.09581	4608.4
149.13232	8239.9
151.0731	27130.5
151.11165	5142.5
151.14799	4158.5
153.05373	4816.3
153.09126	7469.9
155.06999	2792.3
155.10693	6374.6
159.11705	5578.7
160.83284	2611.3
161.09636	5009.7
161.13242	4283.3
163.07339	5729.1
163.11156	6044.2
163.14835	5967.2
164.08096	3117.0
165.0528	6132.7
165.09116	3673.6
167.10626	2654.1
169.04854	3024.9
169.08597	10538.6
171.11761	3569.9
173.13222	2793.1
175.14662	3721.5
177.08963	5046.2
177.12782	3485.2
179.06808	23548.4
179.10614	9857.6
179.14218	2800.3
181.08405	8459.6
183.06241	4274.5
193.08411	14612.2
193.15877	4244.2
195.06294	2380.1
195.09972	6447.5
197.07938	4532.5
209.07797	9329.3
211.09433	5656.5
221.11575	4662.6
223.09468	8790.9
233.1178	3034.4
235.09311	4693.8
235.13046	4316.4
237.11006	10031.6
239.09056	3123.1
249.10922	3244.8
249.14796	3386.3
251.08876	5052.8
251.12656	4896.0
253.10468	73608.6
265.14206	2687.2
267.15991	3055.9
295.15125	5419.8
309.13071	7766.4
309.16483	2990.3
323.18607	2914.7
325.16229	2947.1
329.24951	3839.8
329.28668	3180.8
347.18564	3352.5
347.26089	4036.2
347.29547	12568.8
365.23444	3002.4
383.16187	31231.1
383.21017	26886.1
383.24725	4518.7
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GX9
PEPMASS=383.167799
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -52.1427; sirius atomic difference: -7C, -16H, 3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GX9
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GX9
SCANS=680
ADDUCT=[M+H]+
EXACTMASS=382.160498558878
FORMULA=N/A
SPLASH=splash10-00di-2901000000-6f868242b353bc940b81
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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81.07059	36623.7
83.04999	2653.2
83.08608	29447.2
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85.02902	3726.5
85.06561	7560.9
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91.05504	2622.5
93.0704	15786.7
95.04966	7106.1
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97.06528	34247.6
97.10159	19757.5
99.04465	19248.4
99.08091	9250.7
101.06011	16416.2
107.08597	22578.7
108.05753	2503.1
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110.10436	2977.8
111.04462	8478.2
111.08084	32589.9
111.11705	12971.1
112.60265	2493.8
113.06004	26348.1
113.09669	5179.7
115.07587	10211.6
119.08587	10107.5
120.81138	2331.8
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123.04194	92366.2
123.08073	67488.6
123.08978	3071.8
123.11707	50572.1
125.02132	3647.9
125.06004	11637.3
125.09652	17213.4
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127.07575	5900.0
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135.07889	6870.6
135.11687	23692.3
137.05746	85789.4
137.09619	38702.5
137.12302	3011.3
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137.21326	2538.4
139.07558	12176.7
139.11165	13001.1
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145.1012	3343.7
147.11705	6322.2
149.09608	8379.7
149.13277	19586.2
151.07355	23872.1
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153.05423	6031.6
153.09183	6074.2
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159.11719	5847.4
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165.05345	4900.8
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175.11243	4215.6
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177.12766	4342.3
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179.06786	15930.3
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181.08372	10230.1
182.4045	2721.8
183.06314	4262.6
185.15456	3190.7
191.14409	3790.2
191.17998	6351.3
193.08417	9124.8
193.12144	3125.4
193.15887	10614.9
193.19604	3717.1
195.10005	4447.6
197.08089	5354.7
203.18073	3416.9
209.0788	6426.4
211.09503	4179.5
217.19481	5712.5
219.17464	8254.3
219.21085	4056.1
223.09521	7070.5
235.20596	7695.3
237.1096	9096.0
251.12579	3725.4
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295.15149	6325.3
301.28903	3521.6
309.1319	6438.4
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319.29941	4453.6
323.1821	3540.1
329.28558	13205.4
329.3187	2951.5
336.93326	15304.4
347.25714	4360.2
347.29422	40109.2
360.24927	9495.5
365.30618	6895.6
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383.16577	12758.6
383.2052	19976.0
383.2793	13388.9
383.3168	3599.3
383.44556	3693.6
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GXA
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -52.1424; sirius atomic difference: -7C, -16H, 3O); potential ISF [M+H]+
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DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GXA
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GXA
SCANS=681
ADDUCT=[M+H]+
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SPLASH=splash10-00ei-0932000000-d9bcb03f139666695193
MS2_EXPLAINED_INTENSITY=N/A
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137.13245	6588.8
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153.05247	4974.6
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383.16629	25039.4
383.20459	48142.9
383.32635	11731.5
383.40784	2969.4
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GXB
PEPMASS=383.1751
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
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SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GXB
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GXB
SCANS=682
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SPLASH=splash10-067j-7912000000-076a57104f09d9403e44
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
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IONIZATION=ESI
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365.23535	2121.3
365.3045	54665.2
383.23965	5064.7
383.27509	5610.8
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GXC
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -52.1071); potential ISF [M+H]+
PI=Pieter Dorrestein
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SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GXC
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GXC
SCANS=683
ADDUCT=[M+H]+
EXACTMASS=382.196087124596
FORMULA=N/A
SPLASH=splash10-05nb-8913000000-6910e78f6a1033602ab7
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
55.05463	2859.8
55.53909	849.0
57.03384	1897.8
57.07027	13830.4
59.04942	1315.4
67.05453	17146.4
69.07008	7750.6
71.04932	2069.2
71.08575	7255.4
79.05418	4871.8
81.06995	22431.7
83.04916	2502.8
83.08559	7169.2
85.06471	2395.6
85.10114	2066.5
91.05414	3479.3
93.06979	11951.8
95.04903	1856.1
95.08537	21732.0
97.06483	2527.0
97.1011	4533.9
99.08016	1946.5
105.06969	3648.9
107.08546	8324.2
109.06471	2126.9
109.10114	22592.6
111.0803	2752.1
111.11681	1054.0
117.06954	2200.0
119.08512	5689.9
121.06521	1336.0
121.10099	11476.0
123.08015	1230.5
123.11665	3971.6
127.11144	4993.6
131.08513	3594.0
133.10086	5517.1
135.11671	8709.9
137.09558	1418.5
137.13242	1892.5
139.11177	1844.2
141.12704	3133.7
143.0854	1826.0
145.10121	3489.5
147.11658	2001.7
149.13223	4623.1
151.11234	1844.4
151.14726	1267.3
153.12669	1679.9
155.06712	1552.3
155.10637	2363.6
155.14272	1886.6
157.10135	1256.5
159.11676	2376.2
161.13202	2452.9
163.11115	1305.3
163.14822	2132.4
165.16505	1206.4
167.14265	2532.3
169.15826	2527.8
173.1167	2830.1
173.13109	2396.0
177.12747	1234.5
177.16377	1663.6
183.17482	1429.9
187.14804	1158.9
195.76451	1171.4
197.15302	2731.3
207.17233	1211.7
211.16905	2182.8
214.98549	1170.1
217.14265	1760.7
231.15845	3169.3
251.12498	1456.2
269.13635	7620.0
291.19543	2353.8
329.28409	2643.9
347.2941	20167.5
365.30429	20761.7
383.2002	10977.3
383.23254	1950.5
397.7851	1369.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GXD
PEPMASS=383.204281
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -52.1062; sirius atomic difference: -6C, -12H, 2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GXD
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GXD
SCANS=684
ADDUCT=[M+H]+
EXACTMASS=382.196980898968
FORMULA=N/A
SPLASH=splash10-001i-2925000000-a3a4c8e916cb536558e7
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
75.04442	1745.9
79.05467	7957.2
81.07008	27585.0
83.04936	4910.1
83.08565	12367.1
85.06494	7243.1
85.10159	2188.1
87.0442	3257.8
89.0598	8205.9
91.0543	9082.8
91.06347	1622.2
91.61745	1577.5
92.64482	1743.7
93.06992	20386.3
95.04934	5283.5
95.08553	31719.7
96.08853	1920.2
97.0649	7934.9
97.10136	19207.3
98.98414	2078.5
99.04401	3383.4
99.08059	6824.0
101.04279	1710.5
101.05978	5245.7
105.07004	15659.8
107.08552	24247.3
109.06471	4978.7
109.10129	31823.1
111.0807	7894.6
111.11682	4626.4
113.05976	2111.7
113.09612	2505.2
115.07578	6671.1
117.0548	15492.7
117.06991	3202.4
119.08564	19999.3
121.06491	13135.3
121.10111	21993.4
123.08034	9438.6
123.1171	20158.8
125.0602	3339.7
125.0962	12716.5
127.07577	2744.7
127.11206	2789.1
129.07004	3906.0
131.08563	7855.1
133.08611	4755.9
133.10104	18760.6
135.08076	6467.2
135.1169	16233.7
137.05968	1985.7
137.09639	4107.5
137.13237	10379.4
139.07532	3138.7
139.11186	5030.8
142.91165	1654.3
143.08603	6091.3
143.10695	2636.3
145.0652	1949.8
145.10124	11143.2
147.08073	5273.4
147.11688	14035.4
149.09601	6512.9
149.1326	12550.9
151.03749	1790.7
151.07573	3365.7
151.11194	3963.4
151.14862	3642.4
153.09119	2984.8
153.12712	2262.3
155.08504	2268.4
155.10667	3944.5
155.14072	1755.9
157.10146	7521.4
159.08093	3059.9
159.11711	13792.0
161.08318	1647.8
161.0963	4999.6
161.13292	10613.9
163.02328	2217.0
163.1116	4052.2
163.14848	8129.4
165.09146	7470.8
165.1272	3481.3
165.16397	2037.0
167.10663	4520.6
167.14278	2128.4
169.10138	3864.5
169.12195	2082.9
171.07986	2069.2
171.11674	9797.6
171.31111	1765.9
173.09624	3410.8
173.13344	5353.1
175.07486	3952.7
175.11172	5281.8
175.14854	9260.3
177.09013	2500.5
177.12791	3885.0
177.16428	5928.8
179.08731	2393.6
179.10648	3898.7
179.14404	2137.9
179.18005	2077.4
181.1012	1755.4
181.12296	2418.0
183.10063	1932.0
183.1169	5094.2
185.09659	1794.5
185.133	5540.8
187.07468	2284.1
187.11206	4158.4
187.14822	6742.4
189.12762	4749.3
189.16351	6545.1
191.10532	2366.4
191.1434	4726.6
191.1799	4040.4
195.11734	4434.7
197.09697	2329.0
197.13341	4278.4
199.11194	3337.2
199.14856	5789.2
201.12738	3586.6
201.16412	3328.3
203.10773	2834.4
203.14357	3436.2
203.17931	2894.3
205.12262	2439.5
205.1945	2358.1
207.13773	2991.4
209.13437	3816.8
209.15559	2285.2
211.07571	2413.8
211.11145	2032.4
211.14882	3047.0
213.16356	5808.8
215.10794	2526.0
215.18051	3842.5
217.15939	2483.8
217.19484	4114.3
221.13391	2114.3
221.15315	2470.1
223.14867	2935.0
223.16992	1972.1
225.16466	2491.2
227.10823	2334.8
227.18048	3632.4
229.19444	2223.5
231.21075	3277.9
233.15588	2384.1
239.05048	23126.8
239.14365	2162.8
239.18079	2527.9
240.74922	1879.8
241.15939	2038.5
245.15463	3171.0
249.16309	2450.0
255.13974	2658.0
255.17282	2378.8
257.06076	3207.0
257.1524	2034.2
257.22607	2190.8
267.11871	4191.8
269.15335	2372.4
271.07642	3871.9
271.15378	5244.8
271.20392	2358.4
273.18591	2694.0
281.13437	1992.2
287.23691	3364.6
291.17377	2966.8
297.2211	2357.4
301.21719	3282.7
301.25446	2368.6
305.18848	2616.1
305.2467	4617.3
309.18466	2866.3
315.23242	9564.1
316.19855	2052.6
319.20352	2655.0
319.26266	3763.2
323.19876	4056.3
323.23734	3935.5
324.32669	15104.3
327.1412	7419.4
329.24994	2503.7
329.28314	2639.6
333.18359	2181.3
333.24362	5057.1
334.21024	2373.1
337.2157	3669.5
337.2514	2892.5
338.34204	2775.9
345.1864	2721.2
347.19986	5447.2
347.26123	3016.2
347.2959	4904.2
351.19583	7599.0
351.23636	12069.1
365.21069	15107.7
365.24667	15786.0
365.31262	2349.6
383.20764	117088.4
383.27283	75724.3
383.34225	23415.0
383.40021	3072.6
383.4418	9783.8
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GXE
PEPMASS=383.218021
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=29.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -52.0925; sirius atomic difference: -7C, -12H, 2N, 1O; buddy atomic difference: -7C, -12H, 2N, 1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GXE
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GXE
SCANS=685
ADDUCT=[M+H]+
EXACTMASS=382.21072082
FORMULA=N/A
SPLASH=splash10-001i-0219000000-476d2386a9e0506d0f9f
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
92.3306	20.0
95.06317	152.0
95.0875	276.0
97.30341	56.0
99.04869	208.0
101.57143	20.0
102.30006	20.0
105.06729	204.0
106.7737	20.0
109.062	196.0
109.81071	20.0
117.9736	208.0
122.10326	232.0
123.07619	236.0
124.10391	88.0
125.09365	268.0
125.13145	124.0
126.12975	200.0
126.46935	20.0
130.07413	208.0
131.04865	188.0
131.10556	332.0
144.0623	220.0
147.11888	224.0
149.09558	196.0
149.13786	224.0
151.0708	248.0
155.97755	300.0
161.12926	252.0
163.07573	204.0
163.14684	64.0
165.12074	236.0
166.58524	248.0
168.95686	196.0
173.10896	20.0
173.13513	216.0
174.07814	276.0
188.09412	168.0
188.18683	124.0
190.12268	172.0
190.24605	20.0
197.15198	292.0
199.17256	204.0
200.20641	20.0
201.14423	124.0
205.10815	252.0
207.10892	184.0
209.11652	44.0
216.14629	156.0
218.20006	180.0
229.19205	168.0
235.61407	20.0
236.99542	184.0
241.1915	136.0
242.46832	20.0
244.99165	216.0
254.24149	172.0
256.27432	200.0
263.25934	172.0
266.12183	168.0
267.15414	64.0
274.2619	208.0
276.27722	160.0
281.22284	248.0
285.26129	132.0
285.85928	20.0
287.19333	204.0
289.22031	20.0
290.16101	180.0
291.21515	20.0
299.21146	248.0
300.20612	160.0
301.27835	176.0
303.30737	220.0
309.27786	228.0
312.28845	76.0
314.47751	232.0
319.25497	124.0
319.30472	188.0
323.33163	172.0
324.31906	92.0
325.28644	136.0
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327.27591	56.0
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328.15741	164.0
328.27652	180.0
329.28586	308.0
333.1972	196.0
335.47644	20.0
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340.27457	176.0
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344.07343	192.0
344.68585	152.0
345.04767	60.0
345.21017	188.0
346.28589	244.0
347.29105	112.0
348.30136	164.0
349.34473	96.0
350.20361	124.0
350.69861	84.0
351.29083	220.0
351.70084	212.0
356.27539	20.0
361.17035	252.0
363.18317	148.0
363.30063	108.0
363.33649	196.0
364.31192	220.0
364.43832	60.0
365.20917	320.0
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365.31174	224.0
366.25034	212.0
366.31415	324.0
366.55536	96.0
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375.80127	340.0
379.53732	88.0
381.22385	232.0
381.27219	256.0
381.29877	408.0
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381.32172	264.0
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382.07843	132.0
382.16391	144.0
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383.27115	404.0
383.30136	460.0
383.42197	204.0
383.45273	132.0
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384.03171	188.0
384.2254	1700.0
384.3139	192.0
384.4292	84.0
384.60461	100.0
384.67871	48.0
384.8815	236.0
385.21954	276.0
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385.29834	88.0
385.31503	216.0
385.49408	68.0
385.63852	56.0
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386.30249	152.0
386.42755	88.0
386.61514	52.0
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506.62112	20.0
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591.427	180.0
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611.32251	160.0
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678.38922	20.0
684.69	20.0
702.63885	20.0
712.67126	20.0
719.05432	20.0
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736.70575	148.0
782.24054	20.0
815.65729	20.0
832.64789	20.0
861.2049	20.0
866.04242	20.0
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978.03326	20.0
993.30011	20.0
1022.66846	20.0
1037.63794	108.0
1052.37439	20.0
1147.36804	20.0
1191.95544	20.0
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1208.6582	20.0
1237.52576	20.0
1272.16699	20.0
1292.34912	20.0
1316.81348	20.0
1373.40613	20.0
1399.55945	20.0
1403.1615	20.0
1437.22766	20.0
1510.75549	20.0
1512.85034	20.0
1518.77161	20.0
1542.83777	20.0
1569.77808	20.0
1741.70532	20.0
1744.87622	20.0
1760.35669	20.0
1790.7489	20.0
1806.30444	20.0
1906.51538	124.0
1909.74597	20.0
1948.26099	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GXF
PEPMASS=383.239392
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=29.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -52.0711; sirius atomic difference: -9C, -12H, 6N, -1O; buddy atomic difference: -9C, -12H, 6N, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GXF
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GXF
SCANS=686
ADDUCT=[M+H]+
EXACTMASS=382.23209155
FORMULA=N/A
SPLASH=splash10-001i-0489000000-992e0797234fae1f9a98
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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93.07124	200.0
95.0843	160.0
97.06406	24.0
97.10127	176.0
98.06945	208.0
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99.08003	288.0
101.07275	224.0
103.54198	20.0
108.05091	268.0
111.07819	204.0
113.09449	240.0
113.13678	232.0
114.09033	184.0
119.05257	164.0
119.08945	232.0
123.04856	260.0
123.11694	144.0
125.0235	196.0
125.09909	304.0
125.95661	20.0
126.13071	172.0
127.04329	336.0
132.06873	300.0
133.09882	192.0
135.08087	200.0
137.10551	300.0
142.08722	164.0
143.07234	156.0
143.1107	256.0
146.11543	192.0
150.13419	20.0
153.0518	188.0
153.09415	184.0
161.09888	144.0
165.08733	228.0
165.47325	20.0
169.03148	212.0
172.1264	208.0
173.07973	180.0
174.94165	20.0
182.11853	256.0
186.58298	20.0
189.32478	108.0
190.12436	140.0
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193.80144	20.0
194.12537	180.0
194.20848	112.0
195.15714	200.0
196.1777	132.0
197.13113	196.0
200.13469	272.0
204.92726	20.0
205.15784	68.0
206.12427	256.0
206.16423	168.0
207.0329	228.0
211.1349	136.0
212.09503	440.0
213.10956	212.0
213.15019	208.0
216.17062	176.0
219.1299	180.0
219.15344	140.0
221.9671	188.0
223.09402	168.0
223.15341	272.0
227.18057	244.0
231.144	192.0
232.10612	176.0
232.95494	96.0
235.16222	196.0
236.61029	236.0
237.15797	192.0
238.18469	220.0
239.23846	348.0
241.19478	172.0
243.17169	212.0
243.1996	184.0
245.06331	164.0
245.18781	320.0
246.06331	120.0
247.12161	228.0
247.15912	200.0
247.6125	228.0
249.08183	40.0
250.16859	172.0
251.16951	208.0
252.98123	188.0
254.11133	256.0
258.15515	180.0
258.18069	188.0
258.22223	84.0
263.20401	132.0
263.29755	48.0
263.46533	44.0
264.34698	20.0
265.09415	248.0
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END IONS

BEGIN IONS
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=29.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GXG
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GXG
SCANS=687
ADDUCT=[M+H]+
EXACTMASS=382.23250187
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INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GXH
PEPMASS=383.2406
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -52.0699; sirius atomic difference: -5C, -8H, 1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GXH
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GXH
SCANS=688
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79.05064	6505.0
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81.03458	3407.8
81.06345	6925.5
81.07146	176954.5
83.04533	3980.2
83.05067	20527.7
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85.06638	16038.0
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91.05572	22212.0
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93.07141	84710.9
95.05064	9979.6
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97.06631	29580.5
97.09594	3880.7
97.10272	32287.4
99.0461	1976.0
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105.06371	3321.7
105.07149	27681.1
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107.0871	71229.5
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115.0764	2756.3
115.54224	1993.5
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120.22652	2096.1
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123.08213	7558.6
123.10889	3323.2
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125.06029	2008.2
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127.11336	45304.2
129.07074	4479.2
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135.08168	4305.5
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169.15846	33808.6
171.10483	3273.7
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175.14798	14370.0
177.1292	5699.8
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181.15874	15221.6
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187.14754	11225.6
189.16368	15223.5
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191.17871	9249.1
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195.10063	4492.8
195.13913	6154.6
195.17426	16348.9
197.15355	24034.3
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199.14978	3910.1
199.16908	3015.3
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205.16068	8752.7
205.19518	3661.4
207.17435	14961.7
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213.14848	4203.5
213.16557	5908.2
217.14253	15065.3
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219.17581	5531.7
219.21075	4058.1
221.15569	3137.5
221.18968	17816.4
223.13043	35637.1
223.17093	4837.9
225.18674	4957.3
231.15862	37237.4
231.21075	3506.7
235.16992	8934.0
235.2068	6353.9
237.18623	4574.9
239.20306	5174.0
249.18596	8319.0
251.20122	3205.5
253.17958	2810.5
259.20621	2475.5
263.20193	8366.2
265.14218	1993.4
277.21646	5066.1
291.19669	4042.8
291.23151	3190.3
295.15131	32181.7
301.28937	6142.0
311.09131	3113.8
311.27267	7586.0
317.20911	2647.5
319.29871	7073.3
329.28351	41538.8
335.21844	21273.5
337.30878	3217.8
347.29422	214864.5
351.21487	2738.6
357.71506	2037.8
365.23032	10190.0
365.30487	248924.2
383.2399	73430.2
383.31781	4134.8
396.30377	1926.9
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GXI
PEPMASS=383.241485
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=29.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -52.069; sirius atomic difference: -9C, -12H, 6N, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GXI
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GXI
SCANS=689
ADDUCT=[M+H]+
EXACTMASS=382.23418517
FORMULA=N/A
SPLASH=splash10-001i-0369000000-32790652e318d9cb7958
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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1979.81238	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GXJ
PEPMASS=383.242084
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -52.0684; sirius atomic difference: -5C, -8H, 1O; buddy atomic difference: -5C, -8H, 1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GXJ
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GXJ
SCANS=690
ADDUCT=[M+H]+
EXACTMASS=382.234783822026
FORMULA=N/A
SPLASH=splash10-0apj-5931000000-70435ef6de889372e4f8
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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85.10125	1909.4
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365.23166	4420.1
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383.16025	3844.4
383.24091	26188.5
383.28012	3633.7
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GXK
PEPMASS=383.242144
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -52.0684; sirius atomic difference: -5C, -8H, 1O; buddy atomic difference: -5C, -8H, 1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GXK
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GXK
SCANS=691
ADDUCT=[M+H]+
EXACTMASS=382.234844251918
FORMULA=N/A
SPLASH=splash10-05nf-5921000000-a2a1c3d2844ea628b040
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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55.05475	12834.4
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365.23364	24386.2
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382.22672	1939.3
383.24173	57444.5
383.32587	18359.9
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1800.34937	20.0
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1899.75891	20.0
1953.31128	20.0
1975.00427	20.0
1982.86682	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GXN
PEPMASS=383.278046
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=29.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -52.0325; buddy atomic difference: -4C, -4H); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GXN
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GXN
SCANS=694
ADDUCT=[M+H]+
EXACTMASS=382.27074596
FORMULA=N/A
SPLASH=splash10-001i-0219000000-2a4419c110be827c1435
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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278.28021	28.0
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368.22281	33.0
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376.27191	21.0
380.69894	30.0
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382.26123	119.0
382.29126	45.0
382.32861	203.0
382.72522	16.0
383.08539	26.0
383.11707	17.0
383.16113	27.0
383.27637	960.0
383.32883	75.0
384.20724	17.0
384.28091	306.0
384.35333	36.0
384.39499	81.0
385.28088	92.0
385.31763	57.0
385.38754	18.0
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386.22223	37.0
386.28543	36.0
386.33301	33.0
386.37637	16.0
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387.32587	53.0
387.34991	48.0
388.2345	25.0
585.20953	31.0
593.28601	17.0
631.41736	14.0
1032.98621	31.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GXO
PEPMASS=383.278891
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -52.0316; sirius atomic difference: -4C, -4H; buddy atomic difference: -4C, -4H); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GXO
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GXO
SCANS=695
ADDUCT=[M+H]+
EXACTMASS=382.271591324883
FORMULA=N/A
SPLASH=splash10-0abj-1911000000-98659436b98de665b493
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
79.05466	6453.9
81.0659	2253.8
81.07047	37630.0
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105.07012	12928.6
106.68674	1643.7
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113.05996	19325.0
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115.07542	13182.8
117.07001	3984.2
119.0858	26219.0
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121.06514	5741.0
121.10139	66897.5
122.10469	2629.6
123.04433	2833.1
123.08059	60338.1
123.11694	44425.1
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167.10674	8735.3
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272.95132	2161.8
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287.20135	2987.7
287.23627	2723.4
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301.25137	9475.9
305.15622	2567.7
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307.2262	2285.8
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319.22751	3530.7
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319.30032	3250.4
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323.16541	3011.9
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329.24777	33800.5
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333.20496	3343.8
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337.2735	19305.6
347.22003	3445.8
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347.29492	9218.5
348.22549	3101.2
365.22336	3199.7
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383.18585	2739.8
383.22595	19970.9
383.27875	9896.2
383.319	2580.7
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GXP
PEPMASS=383.279008
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=31.6667
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -52.0315; sirius atomic difference: -4C, -4H; buddy atomic difference: -4C, -4H); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GXP
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GXP
SCANS=696
ADDUCT=[M+H]+
EXACTMASS=382.271708241267
FORMULA=N/A
SPLASH=splash10-001j-3916000000-7eb99b90aed753a13c35
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive HF
IONIZATION=ESI
CHROMATOGRAPHY=LC
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56.94677	1536.4
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103.00595	2002.4
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181.12167	38259.1
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183.13742	2372.8
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195.13695	12061.6
203.14381	2149.7
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207.13683	2337.1
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249.185	10815.1
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267.19647	1622.1
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289.24997	2347.3
291.19388	6489.7
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300.9855	3515.5
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323.29633	2653.8
325.27509	2075.7
329.245	2320.2
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333.23907	2750.2
337.30936	6489.3
347.25644	7272.5
347.29602	36859.1
348.26276	2500.7
349.27325	68947.9
350.28198	11003.7
365.25992	14654.0
365.31281	14409.8
366.35416	1992.7
383.15506	6226.4
383.20871	8377.9
383.2778	140195.3
383.33008	81452.2
383.37579	4130.2
383.38892	3779.0
384.2818	3095.6
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GXQ
PEPMASS=383.279376
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -52.0311; sirius atomic difference: -4C, -4H; buddy atomic difference: -4C, -4H); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GXQ
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GXQ
SCANS=697
ADDUCT=[M+H]+
EXACTMASS=382.272075541975
FORMULA=N/A
SPLASH=splash10-0ac1-1912000000-2fba101dd1b4177b3bc8
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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77.03863	3450.6
79.05444	34108.6
81.07006	201330.2
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83.08566	119071.9
84.04456	8917.3
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85.02843	15204.3
85.06488	66427.3
85.10127	10303.0
86.06826	3068.5
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87.0806	5839.7
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101.02364	2805.2
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105.07672	3837.8
106.07411	2672.5
107.04959	5789.0
107.08563	242693.7
108.08923	9133.5
109.06497	102490.7
109.10133	530412.8
110.06822	6058.3
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111.11693	55840.7
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113.09621	33701.1
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117.07001	6613.7
119.08573	128307.0
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122.105	8365.6
123.04414	9832.4
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297.18634	3671.9
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330.21487	5984.1
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334.20975	5932.8
334.24631	4991.5
337.27338	26254.7
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348.22607	6026.1
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351.21552	6489.8
351.25317	49528.3
365.22342	5767.2
365.26849	63900.5
365.306	13942.2
366.23401	5048.2
366.27243	10190.7
383.18457	13680.3
383.22183	29165.2
383.27405	9868.7
383.32578	3848.7
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GXR
PEPMASS=383.279304
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -52.0312; sirius atomic difference: -6C, -6H, 3N, -1O; buddy atomic difference: -4C, -4H); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GXR
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GXR
SCANS=698
ADDUCT=[M+H]+
EXACTMASS=382.27200379
FORMULA=N/A
SPLASH=splash10-001i-0439000000-48a95b0714090e28e45e
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
80.95527	212.0
103.21381	224.0
111.71825	96.0
123.05145	224.0
124.10326	264.0
137.14159	228.0
147.06851	176.0
163.07605	168.0
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165.0569	184.0
173.10777	284.0
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189.02415	172.0
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202.11255	208.0
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221.19127	204.0
225.16753	116.0
226.13799	160.0
226.19478	188.0
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245.10692	152.0
246.24103	216.0
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282.10547	120.0
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324.32611	176.0
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343.1312	240.0
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381.18542	216.0
381.21649	188.0
382.27289	164.0
382.44034	796.0
383.16342	164.0
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383.32297	144.0
383.45142	136.0
384.27319	180.0
384.33163	340.0
385.29871	220.0
385.36893	200.0
386.29044	196.0
387.10739	160.0
387.33035	96.0
396.04825	92.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GXS
PEPMASS=383.287572
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -52.0229); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GXS
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GXS
SCANS=699
ADDUCT=[M+H]+
EXACTMASS=382.280271811582
FORMULA=N/A
SPLASH=splash10-0159-1109000000-18d3c37b6ae6590e4e0e
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
81.07076	2741.6
83.08631	3295.7
89.28387	2267.3
95.08605	8480.1
97.10191	3342.6
107.08614	4528.1
109.10165	4669.9
121.10155	7343.5
135.11716	5210.5
163.14835	2617.4
192.85492	2463.5
212.41183	2122.1
213.33731	2530.5
247.29591	2222.9
272.07065	2360.6
296.69861	2528.7
302.28918	3095.3
310.76697	3429.1
310.79672	3310.8
315.19077	66095.3
329.28369	3243.2
338.44299	3152.2
342.20938	5348.3
347.2937	10405.2
365.32153	2896.6
383.20383	14345.6
383.33051	21843.6
393.13409	2452.9
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GXT
PEPMASS=383.31359
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=29.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -51.9969; sirius atomic difference: -3C, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GXT
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GXT
SCANS=700
ADDUCT=[M+H]+
EXACTMASS=382.3062897
FORMULA=N/A
SPLASH=splash10-05aa-3944000000-b8f23bb0a5796665bf03
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
79.05331	131.0
81.06912	510.0
83.08372	71.0
84.08537	26.0
91.05251	72.0
93.06812	107.0
95.08472	521.0
96.09016	28.0
97.06139	27.0
97.09832	89.0
98.06685	27.0
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101.06035	38.0
103.03774	22.0
105.04407	31.0
105.06939	68.0
107.08266	163.0
109.10049	283.0
110.10713	46.0
111.07599	21.0
111.11566	91.0
113.13205	33.0
115.05556	44.0
119.0763	46.0
121.09966	451.0
123.0825	72.0
123.11666	177.0
127.10912	31.0
133.09729	175.0
135.11523	295.0
136.12909	30.0
137.09271	31.0
137.13336	105.0
139.1134	28.0
139.14879	22.0
143.07065	37.0
147.06004	31.0
147.11617	96.0
148.12552	38.0
149.13097	248.0
151.10716	17.0
151.14624	60.0
155.20546	40.0
157.08183	35.0
161.13173	130.0
162.1333	30.0
163.14725	112.0
164.15117	27.0
165.16119	53.0
167.13954	19.0
169.15421	21.0
175.14905	75.0
177.17284	27.0
181.12047	23.0
181.15192	72.0
187.14413	20.0
189.15988	85.0
191.17209	102.0
194.15459	23.0
194.1982	30.0
203.17885	97.0
205.19258	169.0
206.18539	26.0
211.13428	19.0
217.18921	35.0
221.19116	71.0
223.20227	60.0
227.14838	35.0
231.21397	27.0
233.18384	57.0
233.21823	20.0
233.63969	22.0
235.20316	41.0
244.92352	28.0
245.22417	198.0
246.19992	33.0
251.24722	42.0
252.24318	23.0
259.24689	24.0
262.25348	27.0
264.17834	25.0
272.19229	29.0
277.27988	24.0
287.09235	24.0
287.20242	37.0
287.27249	545.0
288.15286	21.0
288.27948	104.0
305.15317	27.0
305.2832	424.0
306.28162	85.0
307.28296	40.0
307.58221	30.0
323.29315	222.0
324.29822	19.0
329.28296	43.0
332.16864	23.0
347.28955	132.0
348.2984	17.0
348.57993	19.0
348.67761	19.0
364.27814	21.0
365.29883	127.0
366.31503	29.0
374.23499	39.0
381.18069	26.0
381.27313	25.0
381.28442	32.0
381.33536	52.0
382.29501	16.0
382.33478	18.0
383.17407	28.0
383.27121	206.0
383.33032	42.0
384.29251	43.0
384.32697	19.0
385.25336	43.0
385.30765	28.0
385.34625	25.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GXU
PEPMASS=383.315505
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=29.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -51.995; sirius atomic difference: -3C, -1O; buddy atomic difference: -3C, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GXU
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GXU
SCANS=701
ADDUCT=[M+H]+
EXACTMASS=382.30820464
FORMULA=N/A
SPLASH=splash10-0a4s-3933000000-2a2d765e7787badb3be2
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
76.50057	23.0
79.05335	304.0
81.0303	86.0
81.06901	858.0
82.07181	81.0
82.71219	17.0
83.04637	188.0
83.08486	376.0
84.07707	38.0
84.45496	18.0
85.06052	21.0
85.10025	65.0
91.05327	108.0
93.06892	460.0
94.0699	67.0
95.04805	59.0
95.08495	958.0
96.04966	19.0
96.08741	68.0
97.05571	34.0
97.10004	200.0
101.0591	21.0
101.71371	18.0
102.38898	31.0
103.03764	73.0
105.04218	16.0
105.06794	217.0
106.07428	23.0
106.24597	46.0
107.08442	628.0
107.1319	30.0
108.08763	41.0
108.86588	20.0
109.09946	743.0
109.1843	27.0
110.10201	45.0
111.07773	75.0
111.11514	117.0
111.32643	26.0
112.11824	19.0
113.13248	21.0
119.08416	250.0
120.08923	24.0
121.06371	16.0
121.0993	1066.0
122.10126	41.0
123.11631	380.0
124.11919	81.0
125.09516	49.0
125.11402	19.0
125.13843	33.0
127.08293	32.0
129.04953	21.0
131.07851	25.0
133.09962	297.0
134.09822	16.0
135.11494	939.0
136.11963	45.0
137.09724	26.0
137.13005	334.0
138.12267	20.0
139.15063	25.0
141.07208	34.0
141.08878	22.0
141.12781	23.0
143.06801	145.0
147.1153	473.0
148.11702	35.0
149.13116	315.0
150.13255	73.0
151.11502	45.0
151.14818	156.0
153.12679	23.0
153.1601	38.0
155.14078	19.0
160.12071	22.0
161.13176	343.0
162.13431	29.0
162.83881	28.0
163.14772	253.0
164.15608	34.0
165.13231	73.0
165.16174	149.0
167.1656	28.0
168.3138	47.0
171.16589	23.0
173.13419	20.0
174.14465	34.0
175.14871	383.0
176.12805	50.0
176.15524	16.0
177.12288	44.0
177.16228	206.0
179.14365	25.0
179.17709	41.0
181.12143	21.0
181.15623	28.0
183.06427	22.0
183.16814	55.0
186.09531	18.0
187.15125	30.0
189.16313	159.0
190.16394	25.0
191.13278	28.0
191.1532	23.0
191.17946	292.0
192.18193	88.0
196.21107	27.0
198.14774	21.0
203.12746	23.0
203.17781	140.0
204.18352	28.0
205.14612	32.0
205.19334	249.0
205.37376	32.0
206.19795	19.0
206.86905	25.0
207.20123	34.0
207.67766	36.0
213.09402	19.0
217.16852	17.0
217.19295	95.0
218.20287	16.0
219.19212	31.0
219.21432	99.0
220.19879	22.0
221.2234	22.0
223.20581	105.0
231.21402	41.0
231.46619	21.0
233.22353	130.0
235.2021	51.0
237.22237	49.0
240.23268	27.0
245.22064	79.0
246.22882	58.0
247.0834	25.0
247.2487	32.0
248.1877	34.0
248.25266	21.0
249.1825	27.0
249.21909	42.0
250.21581	26.0
251.19307	20.0
259.24326	24.0
265.1601	21.0
265.24905	18.0
275.27631	22.0
277.22818	24.0
283.31992	36.0
287.27298	1264.0
288.2099	25.0
288.23557	24.0
288.27597	347.0
289.25656	27.0
291.3819	23.0
301.32431	21.0
303.27011	17.0
304.83859	22.0
305.22229	58.0
305.28107	1164.0
305.7818	17.0
306.28867	286.0
307.29416	37.0
308.28867	21.0
308.45569	28.0
315.21634	17.0
317.50012	34.0
321.28973	21.0
323.29971	103.0
323.71918	17.0
324.30518	21.0
324.77338	17.0
329.28265	48.0
345.7612	25.0
347.29276	294.0
348.29697	71.0
353.54413	22.0
355.18033	39.0
364.1322	18.0
365.25821	19.0
365.30484	295.0
366.30103	89.0
381.12476	25.0
381.17908	23.0
381.23624	33.0
381.32242	70.0
382.31741	21.0
382.35245	20.0
383.19867	20.0
383.26978	109.0
383.31442	104.0
384.27951	59.0
384.91248	21.0
385.25085	44.0
387.20325	17.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GXV
PEPMASS=383.314033
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=29.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -51.9965; sirius atomic difference: -7C, -4H, 6N, -3O; buddy atomic difference: -3C, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GXV
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GXV
SCANS=702
ADDUCT=[M+H]+
EXACTMASS=382.30673304
FORMULA=N/A
SPLASH=splash10-001i-0219000000-e4862693877fa49fdcad
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
97.21771	248.0
107.08121	256.0
113.0546	224.0
113.098	180.0
121.07285	208.0
121.10567	216.0
125.11382	200.0
125.12938	196.0
132.74796	28.0
133.10326	240.0
135.11557	192.0
137.10571	336.0
145.10402	376.0
149.06073	132.0
150.29152	36.0
151.10915	160.0
161.13408	192.0
182.12025	140.0
183.11435	236.0
185.1377	172.0
187.14497	168.0
189.11658	244.0
191.13974	188.0
191.17621	284.0
193.15987	188.0
196.35619	148.0
198.18523	228.0
210.06888	120.0
211.07864	204.0
211.15582	168.0
224.20268	132.0
225.25777	144.0
233.07376	84.0
239.1562	148.0
239.1808	180.0
243.6259	208.0
246.19279	116.0
251.13058	192.0
253.13841	108.0
255.11295	180.0
261.26251	192.0
265.18161	188.0
265.22046	160.0
265.25607	260.0
269.13968	304.0
277.28613	196.0
285.16779	196.0
285.26181	124.0
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308.28748	184.0
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313.20459	160.0
324.3335	176.0
325.19952	244.0
325.31784	212.0
326.31192	144.0
327.4346	144.0
328.64694	52.0
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338.31152	92.0
338.34079	312.0
339.33997	176.0
344.49036	136.0
347.28946	196.0
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379.02817	288.0
380.17865	52.0
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381.27261	164.0
381.30368	140.0
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381.54053	52.0
381.80078	156.0
382.30984	128.0
382.35651	320.0
382.39639	240.0
383.0994	72.0
383.19669	148.0
383.31277	5616.0
383.40161	192.0
383.50421	48.0
383.56299	88.0
383.66776	64.0
383.71838	164.0
383.76123	48.0
383.82745	128.0
383.85861	132.0
384.0423	396.0
384.17688	168.0
384.24432	116.0
384.3179	1040.0
384.41974	56.0
384.45871	56.0
384.63416	68.0
385.23956	176.0
385.29068	600.0
385.34024	128.0
385.4339	148.0
385.51978	112.0
386.129	60.0
386.28101	164.0
386.31375	204.0
386.66833	84.0
387.02417	64.0
394.14392	112.0
395.18268	168.0
403.25461	192.0
406.24249	144.0
419.7247	184.0
430.37766	120.0
554.20709	68.0
554.26794	112.0
577.62708	116.0
597.33582	180.0
599.16425	80.0
633.46948	80.0
753.51581	100.0
1047.7572	20.0
1421.76013	96.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GXW
PEPMASS=383.315496
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -51.995; sirius atomic difference: -3C, -1O; buddy atomic difference: -3C, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GXW
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GXW
SCANS=703
ADDUCT=[M+H]+
EXACTMASS=382.308196491093
FORMULA=N/A
SPLASH=splash10-05mk-8913000000-e9cb2b00590cc991b600
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
55.01827	22600.6
55.0547	107154.0
57.0339	56816.9
57.07034	539933.8
59.04956	11779.0
67.05456	378079.9
67.53453	5518.9
69.07019	229914.0
69.51056	5545.9
71.04946	59332.2
71.0858	234717.8
72.134	4965.1
73.06498	6985.7
79.05007	9784.5
79.05441	132253.8
81.03378	9446.4
81.07002	650740.5
83.04931	56435.8
83.08562	226418.4
85.06484	62053.8
85.10139	43611.8
87.08072	6053.1
91.05426	70806.4
93.06991	312540.0
95.04908	26446.3
95.08551	636042.1
97.0648	104236.1
97.10115	114404.9
99.04405	7342.1
99.08038	38513.4
105.06987	101793.8
105.07644	10972.0
107.08551	266569.4
109.06467	18810.2
109.10114	323471.8
111.08039	74053.5
111.11666	30896.7
113.05956	6876.9
113.09617	35153.1
115.07513	6186.8
117.06971	27343.5
119.08554	110294.6
121.0643	8903.8
121.10114	376368.0
123.08007	19392.7
123.11679	140447.0
125.09575	31902.7
125.13226	14252.4
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131.08542	74053.2
133.10109	92205.4
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137.09592	23881.6
137.13237	51188.8
139.11151	25120.6
141.1272	177909.2
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143.08549	12938.5
143.10712	5956.7
145.10109	58606.0
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149.12053	13089.7
149.13242	215236.6
151.11177	17972.6
151.14771	26114.6
153.0912	7669.6
153.12746	59047.6
155.14287	40811.8
157.10149	13819.8
159.11697	47901.1
161.13274	57048.4
163.11134	16083.9
163.1481	82296.3
165.12769	18679.3
165.16382	13867.9
167.10666	8141.2
167.14297	62829.5
169.15869	124974.6
171.11758	15717.6
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177.12744	24554.6
177.16383	53391.3
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181.12239	16090.3
181.15851	45457.5
183.17426	69661.9
185.13196	23425.6
185.15332	7426.3
187.14806	45032.1
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191.14334	34603.7
191.17938	18972.7
193.15895	48412.8
193.19447	6691.7
195.13763	13562.0
195.1743	58184.3
197.15349	74600.6
199.14856	12332.7
199.16884	7314.5
201.16356	12877.5
203.1792	23990.7
205.15833	40076.3
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207.17395	55251.7
209.15343	21186.9
209.18974	6653.0
211.16905	95435.6
213.1476	14788.9
213.16505	9027.3
215.17943	7442.9
217.14261	54657.5
217.19586	7482.3
219.21082	8891.5
221.19006	49604.6
223.16901	12046.8
225.1839	12996.3
229.19606	9438.7
231.1584	113077.6
231.2099	10594.2
233.18938	9436.1
235.16974	32011.3
235.20566	22519.4
237.18486	12975.8
239.16278	12442.8
239.2011	20562.2
249.18405	33299.1
251.19998	11143.7
263.19916	34512.0
277.21594	18516.1
291.23337	5734.6
301.25378	7661.9
301.28848	22534.4
311.27362	30770.2
319.29962	29873.5
329.28372	116939.0
347.2944	709142.5
365.30496	823320.2
373.81055	6712.6
383.20602	7796.2
383.27692	12542.1
383.31708	12266.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GXX
PEPMASS=383.315741
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -51.9948; sirius atomic difference: -4C, 2N, -2O; buddy atomic difference: -3C, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GXX
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GXX
SCANS=704
ADDUCT=[M+H]+
EXACTMASS=382.308441024758
FORMULA=N/A
SPLASH=splash10-00kb-3903000000-d659e424af8b4fde956f
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
79.05439	12826.2
81.06535	2649.7
81.07005	72162.2
83.04935	26390.3
83.08569	54404.5
85.06487	18863.9
85.10109	9912.6
91.05431	7545.6
93.07	27285.4
95.04927	5086.6
95.08556	89568.1
97.06478	7912.8
97.10122	53917.4
99.08055	10138.9
100.11228	1639.3
101.05976	124085.9
105.07014	9408.0
107.08569	26823.0
109.0649	2524.6
109.10125	62081.8
111.04408	109464.5
111.08034	8729.8
111.1168	26927.1
113.05964	5275.2
113.09623	6780.3
115.07518	1555.9
117.13761	1473.0
119.08548	12775.1
121.10127	39257.1
122.39412	1252.4
123.08028	2571.7
123.11685	34002.2
125.05953	1384.7
125.09619	7984.1
125.13279	6885.3
127.07551	1545.3
127.1116	9758.0
129.05469	86608.6
129.09109	2023.6
131.07004	2166.9
131.08549	5908.8
133.1012	20165.9
135.08076	2306.8
135.11682	41111.1
137.09579	10053.7
137.13252	16260.7
139.11143	10514.3
139.14738	1498.5
141.09096	2327.3
141.12688	5202.1
143.08521	1605.4
145.10133	2421.7
147.06516	42041.5
147.11682	17367.6
149.09576	2972.3
149.13272	30052.5
151.11188	10132.0
151.14816	8243.3
153.12769	5220.3
155.10632	4835.5
155.14297	2014.4
157.10129	2604.3
159.11723	5668.8
161.13258	14603.4
163.11157	1964.9
163.14824	20802.6
165.12756	6082.9
165.16391	4571.4
167.10669	1992.6
167.14314	2932.4
169.1225	1747.5
171.1167	2281.2
173.1321	4620.0
174.45563	1192.4
175.14842	10992.5
177.12791	2348.4
177.16356	13710.6
179.14328	7318.7
179.17958	2693.4
181.12221	1349.0
181.15906	2963.9
183.17442	1541.5
185.15308	1922.6
187.14867	2131.6
188.2296	1127.0
189.16377	6586.3
191.17958	7686.8
193.12108	1610.5
193.15855	2517.3
193.19398	2025.8
195.13728	1552.9
195.17448	2812.8
201.16389	1867.1
203.17953	5685.1
205.19513	6323.9
207.17505	1646.7
209.18974	2487.6
215.17943	1227.2
217.19467	2604.7
219.21071	5529.8
221.18983	2671.6
229.19501	1471.6
231.21071	1775.0
235.20657	1679.7
237.22165	2403.1
239.19949	1549.2
245.22466	1924.2
247.20615	4899.5
249.22227	2777.5
251.20129	1737.1
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263.19955	1806.6
263.23669	7804.8
277.21606	1814.8
277.25269	1539.6
281.24783	2097.4
287.27319	1377.4
291.23077	2238.3
291.26675	1693.0
301.25565	2120.2
301.28763	14368.1
305.24783	1942.8
305.28235	2200.2
311.27271	5952.9
319.26572	2165.1
319.29987	16452.3
323.29593	1702.6
329.24646	6846.7
329.28381	22224.5
333.27917	10631.3
337.311	5271.0
347.26169	3824.8
347.29456	120069.7
365.30505	154760.6
383.21643	1701.5
383.25919	5384.1
383.33044	13221.4
383.40634	35671.9
383.45505	1813.8
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GXY
PEPMASS=383.314411
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -51.9961; sirius atomic difference: -4C, 2N, -2O; buddy atomic difference: -3C, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GXY
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GXY
SCANS=705
ADDUCT=[M+H]+
EXACTMASS=382.307110952984
FORMULA=N/A
SPLASH=splash10-014j-5913000000-6ebaedd829c396072d86
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
70.06545	180535.1
71.0494	18645.1
71.05254	1504.4
71.08585	266759.9
74.0967	1902.0
79.05444	85887.1
79.05885	3127.9
81.03374	1757.7
81.07006	256494.5
83.04922	28432.9
83.08567	132992.6
85.06489	32792.1
85.10126	7937.3
86.06008	2575.4
87.0445	2113.0
87.09206	1770.4
91.05418	46554.9
93.06992	133462.8
95.04911	11198.5
95.08556	225241.6
97.06492	21384.3
97.07584	18105.2
97.10123	168935.2
98.05995	3232.8
99.08045	189476.4
105.06319	3786.5
105.06995	79009.8
107.04943	2868.9
107.08556	121377.3
109.0649	17736.9
109.10122	396577.7
111.08057	34304.8
111.11674	16330.7
113.07087	7723.2
113.09638	10074.3
115.08662	469986.8
117.06994	18764.4
117.09152	1845.5
117.09984	1709.5
119.0856	56838.0
121.06491	2917.5
121.10115	98030.2
123.08053	12078.5
123.11681	81606.1
125.09611	223025.4
125.13275	2543.1
127.11176	359074.1
129.06984	3795.2
131.0853	23294.8
133.10123	55484.3
135.08038	16765.5
135.11679	88773.6
137.09613	27474.3
137.1324	35862.3
139.07571	3601.0
139.08632	3768.1
139.1115	12643.3
141.06587	10515.5
141.09102	3282.6
141.12755	1965.9
143.08548	4203.6
145.10123	16640.8
147.11676	32612.3
149.09633	13656.3
149.1326	52463.0
151.11194	17709.5
151.14812	10375.4
153.09129	14421.8
153.12744	17738.7
155.10632	18718.3
157.09865	10082.7
159.10387	2268.8
159.11674	16852.3
161.09622	1961.2
161.13245	45121.2
163.11179	13716.6
163.14818	20509.3
165.12741	37396.0
165.16458	3080.4
167.10674	8336.5
167.1427	4190.2
169.12231	25670.8
171.10132	9859.3
171.11696	7939.4
173.11736	43938.6
173.13255	14505.8
174.74402	1774.6
175.11234	1668.4
175.14803	28461.7
177.12756	6818.3
177.16371	13974.2
179.14296	8553.8
179.17987	15737.8
181.12241	2201.8
183.13899	2620.6
185.13249	7713.1
187.1329	2865.4
187.14867	8366.2
189.11206	35237.7
189.16377	12986.4
191.14378	3388.2
191.17963	16718.5
193.15799	2538.2
193.19548	2371.5
195.13759	3828.5
195.17329	1998.3
197.18994	167501.9
199.14825	4033.4
203.17952	13045.4
205.19514	33029.8
207.1741	6953.1
207.21048	8106.4
209.15407	2379.6
209.19003	11373.1
211.20549	24770.9
213.164	2039.4
215.17967	26169.9
217.19588	14111.8
219.21121	10308.4
221.15697	2709.7
221.1902	91449.0
223.20525	15469.1
227.17892	2043.7
227.20056	2406.4
231.17464	6277.5
231.21094	39790.9
233.19012	52610.1
233.22626	4056.7
235.20534	16588.3
239.20062	19803.7
241.19472	13620.4
243.21048	2966.0
245.22649	3594.9
247.20491	3023.7
249.22121	67451.4
251.20053	112435.6
255.21025	3698.8
259.20532	7539.6
261.22183	2563.5
263.20047	6755.9
263.2355	2954.6
265.21655	2853.8
269.21002	4195.2
277.21552	17067.8
279.23163	3764.8
291.20013	1774.7
291.23111	14403.6
295.22583	4118.5
301.28833	8959.9
311.27277	13068.7
319.30145	8960.7
329.28387	37793.7
347.2948	319396.0
365.30536	822151.7
383.24268	75768.4
383.32327	44583.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GXZ
PEPMASS=383.314566
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=29.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -51.9959; sirius atomic difference: -3C, -1O; buddy atomic difference: -3C, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GXZ
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GXZ
SCANS=706
ADDUCT=[M+H]+
EXACTMASS=382.30726617
FORMULA=N/A
SPLASH=splash10-0a4s-2935000000-edf8c40b12730cd55b2e
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
79.05248	47.0
81.06931	56.0
83.08327	26.0
91.05019	36.0
93.06926	110.0
95.08472	173.0
97.10133	113.0
100.08549	29.0
105.04369	24.0
105.06715	57.0
107.08375	46.0
108.08802	32.0
109.0996	143.0
111.11546	28.0
119.08733	64.0
120.08673	22.0
121.09872	131.0
122.10334	26.0
123.11607	75.0
124.11839	33.0
125.13299	34.0
127.10836	41.0
133.09904	86.0
135.11545	162.0
136.12534	52.0
137.09505	50.0
137.11392	32.0
137.12987	92.0
138.13312	21.0
147.12	25.0
149.13852	30.0
151.15482	38.0
153.16379	24.0
161.13077	71.0
165.16148	43.0
166.1707	36.0
171.12848	26.0
175.14456	48.0
177.1602	82.0
189.16692	34.0
190.1618	26.0
191.16154	27.0
191.1834	57.0
195.20537	30.0
203.12418	29.0
205.19153	20.0
207.20508	27.0
217.18399	47.0
218.99026	32.0
221.18677	21.0
223.1602	17.0
231.20886	40.0
232.21938	24.0
233.22612	21.0
247.24019	23.0
267.25623	22.0
279.25769	27.0
287.27429	246.0
287.66507	27.0
288.27289	42.0
289.27002	47.0
291.11685	19.0
302.84	29.0
305.2825	393.0
306.28485	48.0
307.2858	32.0
314.09952	23.0
319.26328	29.0
323.2822	32.0
329.28235	24.0
338.34836	22.0
347.29465	72.0
359.33279	18.0
365.29987	60.0
366.31458	19.0
366.34341	39.0
368.26535	29.0
382.45135	18.0
383.13663	16.0
383.27866	99.0
383.33273	31.0
384.31604	20.0
384.37854	19.0
385.28586	34.0
385.31503	21.0
388.9903	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GY0
PEPMASS=383.314661
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -51.9958; sirius atomic difference: -3C, -1O; buddy atomic difference: -3C, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GY0
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GY0
SCANS=707
ADDUCT=[M+H]+
EXACTMASS=382.307361316961
FORMULA=N/A
SPLASH=splash10-000b-5913000000-f331b117c6aded3072f1
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive HF
IONIZATION=ESI
CHROMATOGRAPHY=LC
55.01866	2819.4
55.05506	25031.7
57.03429	5302.9
57.07066	36342.2
59.05002	1377.8
61.29615	1078.7
63.37681	1243.7
67.05077	2176.1
67.05499	60078.9
69.03425	3801.7
69.07063	63002.3
69.07492	2105.4
71.0499	10922.6
71.08627	16417.2
73.06561	1271.7
74.09709	3281.2
78.40809	1080.3
79.05039	836.2
79.05491	28567.2
79.06021	1238.6
81.07056	98063.3
83.04984	6834.0
83.08617	53811.7
83.09179	2692.0
85.02885	1808.2
85.06557	11847.5
85.102	10135.1
86.82078	3169.7
86.82635	2445.4
87.04477	3246.1
91.05472	12486.6
93.0705	61255.4
93.07735	2548.4
95.04995	3971.0
95.0789	2264.5
95.08613	93345.1
95.09132	2428.4
97.06545	16789.1
97.10176	36153.9
99.04447	1173.5
99.08089	5304.9
101.06045	2784.1
105.06249	1212.8
105.07034	22942.7
107.04989	1583.6
107.086	60911.3
109.06528	8138.4
109.10167	56252.9
109.1102	2695.1
110.10487	1215.8
111.08105	14760.4
111.11731	13917.7
112.60583	1198.2
113.06005	1513.0
113.09668	2816.5
115.03938	2947.8
115.07578	1627.3
117.07071	3906.0
119.08582	22131.5
121.06517	2948.2
121.10159	85998.9
123.08077	9615.5
123.11725	30490.7
125.05996	1589.9
125.09617	8737.8
125.13292	3768.4
127.07529	2933.6
129.05479	1564.2
129.07031	2412.8
129.09077	2072.8
131.08588	11295.1
133.10152	32817.5
135.08136	2567.0
135.11713	68398.1
137.09659	9086.0
137.13284	11974.8
139.07504	2633.5
139.11195	14041.0
141.09172	1623.2
143.08585	5469.9
145.10135	16691.5
147.08031	3439.5
147.11711	31909.8
147.53185	1163.7
149.09625	4197.8
149.13277	57898.5
151.0759	1983.3
151.11221	14628.0
151.14859	5285.8
153.09128	23235.8
153.12784	7890.6
155.10678	1767.2
157.10095	6883.8
159.08083	1633.2
159.11729	14433.2
161.09654	1951.0
161.13303	15503.1
163.1125	2897.9
163.14845	35203.3
165.12779	10811.9
165.1642	2771.2
167.10626	3317.1
167.14307	3235.1
169.10123	2125.9
169.12335	1657.1
171.11752	7236.9
172.12483	3683.7
173.09653	3741.7
173.13283	27384.3
175.11223	1971.2
175.14825	11970.7
177.12798	2715.7
177.16408	20573.2
179.14369	8494.1
179.17946	1808.3
180.09482	1388.2
181.12161	1649.6
181.15865	3090.5
183.117	2851.1
183.15678	1697.3
185.13254	13805.3
187.11263	25308.1
187.14845	211786.8
187.16298	4613.9
189.16429	5475.9
191.14355	1697.2
191.17964	8308.3
193.12369	1877.0
193.15915	7064.9
195.11783	1504.5
195.13721	1479.3
195.17514	1898.0
197.13313	2551.2
199.11214	2392.8
199.14905	3717.4
201.12653	1751.8
201.16452	4598.4
203.10783	1445.0
203.18005	5291.7
205.19496	2921.8
207.13727	1517.2
207.1747	5880.0
209.13307	1824.0
209.1543	2115.2
209.19101	1915.4
210.22218	4846.8
211.11174	1247.9
211.14996	6242.0
211.1675	1387.9
211.18896	1564.1
213.12715	1508.9
213.16409	2956.4
215.17853	2547.1
217.19583	3126.6
221.16101	5495.6
221.18835	2847.3
223.11154	1904.0
223.17152	2054.6
225.1637	2593.6
225.18616	2483.5
227.10681	2037.1
227.18001	10375.2
229.15953	6514.3
229.19568	2534.9
231.21165	2589.3
235.2061	3365.7
237.1855	1836.9
239.17992	1779.0
241.12283	8468.9
241.15575	1214.1
243.20793	1585.9
245.22758	1493.6
249.18715	1676.8
249.22244	2813.7
251.20135	2843.1
253.15796	2815.9
255.17499	1561.1
255.21071	1764.8
263.20297	2759.3
263.23761	3781.0
265.15933	2112.0
265.21625	4034.8
273.22202	1580.8
277.21689	5097.6
277.25131	2495.7
283.16901	4936.8
284.25864	3416.8
291.23407	7354.1
295.20544	20662.1
301.28891	9285.0
305.24744	3425.8
311.27402	5770.0
319.29996	65392.7
327.19641	4088.1
327.26901	1933.8
329.28418	26920.7
337.25162	2409.0
347.2948	266417.1
355.26297	1429.0
365.24759	5204.4
365.30637	9544.8
383.14163	3455.7
383.25937	43357.7
383.33694	2723.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GY1
PEPMASS=383.315455
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=41.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -51.995; sirius atomic difference: -3C, -1O; buddy atomic difference: -3C, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GY1
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GY1
SCANS=708
ADDUCT=[M+H]+
EXACTMASS=382.30815524
FORMULA=N/A
SPLASH=splash10-0aca-5921000000-30d846a21c1964c69ca7
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
77.03844	122.0
77.28613	22.0
79.02074	14.0
79.05322	2911.0
79.09848	50.0
79.15374	16.0
79.185	15.0
79.21687	17.0
79.2988	16.0
79.48703	43.0
79.89791	49.0
80.05685	83.0
80.47852	18.0
81.03272	206.0
81.06911	6940.0
81.52616	17.0
81.73364	14.0
82.03368	24.0
82.07227	550.0
82.92997	16.0
83.04831	364.0
83.08502	1843.0
83.26012	19.0
84.0891	297.0
85.02813	51.0
85.06378	355.0
85.09929	197.0
85.619	28.0
87.04362	101.0
87.52638	14.0
88.87643	21.0
89.05942	37.0
89.64385	29.0
89.7821	18.0
90.06316	33.0
91.05311	1529.0
91.35141	21.0
92.05571	190.0
93.06868	3123.0
93.16165	20.0
94.07155	277.0
94.25713	47.0
94.52473	19.0
94.75925	33.0
94.94081	29.0
95.04976	270.0
95.08479	7049.0
95.15605	11.0
95.33881	33.0
95.36416	15.0
95.52025	18.0
96.08929	459.0
96.82571	16.0
96.84571	11.0
97.00144	37.0
97.03295	22.0
97.06385	504.0
97.10037	1336.0
97.23103	30.0
98.06464	36.0
98.10334	200.0
99.04539	41.0
99.07825	41.0
99.45203	22.0
100.07367	30.0
100.10033	18.0
100.11769	22.0
100.92965	13.0
101.04439	22.0
101.05883	153.0
101.07624	38.0
101.14532	13.0
102.05977	29.0
103.03775	519.0
103.06074	34.0
104.03728	23.0
104.05879	37.0
105.04408	168.0
105.06866	1089.0
105.64703	17.0
106.07153	30.0
106.97607	19.0
107.08482	2460.0
107.15706	30.0
108.08543	153.0
109.06511	66.0
109.10054	4047.0
109.93802	14.0
110.10397	587.0
110.98215	29.0
111.07863	258.0
111.11668	746.0
112.07916	52.0
112.12068	32.0
112.68193	18.0
113.09587	67.0
117.06601	76.0
117.16265	16.0
117.23381	14.0
117.87048	13.0
118.03256	39.0
118.0655	26.0
118.98607	30.0
119.05915	75.0
119.08498	1373.0
120.0864	33.0
121.10044	6137.0
121.36387	13.0
122.00539	15.0
122.07228	13.0
122.10349	474.0
122.75492	22.0
123.06793	33.0
123.11652	2347.0
123.16022	14.0
124.12144	213.0
125.09563	240.0
125.13049	395.0
126.139	41.0
126.66478	53.0
126.96965	16.0
127.11137	38.0
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381.26154	101.0
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382.21976	34.0
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383.24283	57.0
383.28543	196.0
383.33777	102.0
384.13763	35.0
384.28986	35.0
384.35831	89.0
385.24976	80.0
385.36273	44.0
385.39386	28.0
385.94797	12.0
386.3761	41.0
527.30811	23.0
586.27362	21.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GY2
PEPMASS=383.314671
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=29.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -51.9958; sirius atomic difference: -3C, -1O; buddy atomic difference: -3C, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GY2
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GY2
SCANS=709
ADDUCT=[M+H]+
EXACTMASS=382.30737117
FORMULA=N/A
SPLASH=splash10-0540-3936000000-ac4f37bdfc4e7ea82a18
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
79.05486	81.0
80.05762	22.0
81.06963	209.0
83.05168	18.0
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84.76755	46.0
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96.08893	71.0
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99.0769	34.0
103.03969	61.0
105.07046	78.0
107.0861	151.0
109.09997	162.0
110.10339	26.0
111.08062	45.0
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121.10226	177.0
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137.1302	56.0
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148.1199	24.0
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152.15042	24.0
161.13152	141.0
162.13963	31.0
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168.03865	27.0
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176.15677	50.0
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179.1846	26.0
187.3772	18.0
189.16335	120.0
191.17287	61.0
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203.17799	78.0
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206.1985	23.0
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233.22539	27.0
245.23802	38.0
247.23848	16.0
251.11386	18.0
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261.15604	17.0
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287.27206	404.0
288.28189	90.0
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305.28516	378.0
306.28802	55.0
307.29129	79.0
321.32767	18.0
322.31415	23.0
323.29272	116.0
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338.34662	22.0
347.30081	82.0
365.30719	107.0
366.31265	21.0
368.31677	27.0
381.26227	41.0
382.45874	30.0
383.15878	24.0
383.23666	45.0
383.27509	378.0
383.33286	17.0
384.22195	25.0
384.28375	142.0
384.34497	73.0
386.27615	18.0
557.44135	27.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GY3
PEPMASS=383.314735
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=29.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -51.9958; sirius atomic difference: -3C, -1O; buddy atomic difference: -3C, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GY3
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GY3
SCANS=710
ADDUCT=[M+H]+
EXACTMASS=382.30743453
FORMULA=N/A
SPLASH=splash10-053r-6859000000-fc391cdd38acff234e0b
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
79.0529	51.0
81.06787	117.0
83.08317	94.0
85.06387	33.0
85.09988	19.0
91.05313	78.0
93.0677	70.0
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96.08695	23.0
97.06232	26.0
107.08405	32.0
109.09988	65.0
114.09784	25.0
119.08531	44.0
121.10004	150.0
122.65473	17.0
123.11504	59.0
133.10292	39.0
135.11807	73.0
137.1319	34.0
138.13533	28.0
143.01012	24.0
143.07164	21.0
147.11472	18.0
161.12927	76.0
162.07785	19.0
163.14078	23.0
165.16576	17.0
175.14458	25.0
176.15518	20.0
177.15833	25.0
205.19226	71.0
218.19504	17.0
233.22995	28.0
235.20874	28.0
237.21475	31.0
251.23573	18.0
259.10229	20.0
261.26517	22.0
268.2016	28.0
274.20392	37.0
279.24307	35.0
284.29166	36.0
287.27261	99.0
288.27859	22.0
305.28198	221.0
323.29724	42.0
324.73932	16.0
325.8454	23.0
329.2822	24.0
344.99237	25.0
347.2934	28.0
348.30176	30.0
365.30917	38.0
375.04547	28.0
381.21072	26.0
381.26218	32.0
382.44571	24.0
383.18472	16.0
383.27689	192.0
384.28085	40.0
384.33835	20.0
385.25656	21.0
385.30054	16.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GY4
PEPMASS=383.314985
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=29.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -51.9955; sirius atomic difference: -3C, -1O; buddy atomic difference: -3C, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GY4
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GY4
SCANS=711
ADDUCT=[M+H]+
EXACTMASS=382.30768505
FORMULA=N/A
SPLASH=splash10-05aj-4935000000-3cdd2549c633d7fb3b28
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
79.05393	123.0
81.06824	332.0
82.0737	68.0
83.08421	52.0
85.06596	45.0
85.10165	42.0
93.06866	90.0
94.56504	45.0
94.68979	32.0
95.0836	304.0
96.08603	53.0
97.06396	57.0
97.09824	28.0
105.06765	43.0
107.08443	119.0
109.09951	286.0
111.07525	50.0
119.0834	108.0
121.09899	478.0
123.11648	122.0
124.11987	46.0
125.13404	44.0
127.77547	33.0
133.10054	200.0
134.10094	21.0
135.11479	104.0
135.94511	30.0
137.12965	106.0
138.0867	17.0
143.06528	28.0
145.09821	22.0
147.12018	69.0
149.12943	130.0
151.06952	33.0
151.11032	30.0
151.13866	26.0
161.13235	133.0
163.14433	65.0
165.12611	40.0
175.14737	89.0
177.16403	22.0
179.1781	25.0
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183.16925	22.0
187.14716	23.0
189.15948	64.0
190.16866	23.0
191.18073	63.0
197.15085	19.0
200.07526	28.0
205.1911	123.0
206.19781	20.0
217.19902	34.0
223.16554	24.0
223.2001	19.0
233.22824	30.0
234.22627	27.0
235.23886	22.0
240.13849	27.0
244.1647	27.0
244.63258	50.0
245.22722	139.0
247.23563	41.0
251.22644	24.0
255.21164	31.0
259.23465	32.0
271.26736	24.0
287.27115	255.0
287.40512	48.0
288.27734	62.0
305.28152	419.0
306.26566	26.0
306.28992	50.0
306.68839	16.0
308.05402	20.0
323.14792	19.0
323.29541	151.0
324.29752	36.0
329.28745	22.0
343.20496	25.0
347.29138	63.0
348.29434	40.0
365.3096	120.0
365.94049	16.0
366.30646	52.0
379.04547	20.0
381.25558	19.0
381.33087	39.0
382.26859	19.0
382.31879	32.0
382.44235	17.0
383.06653	16.0
383.19107	42.0
383.27344	227.0
383.33255	36.0
384.27634	43.0
384.32257	19.0
384.34848	32.0
385.29852	28.0
388.03876	25.0
397.16791	16.0
492.31549	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GY5
PEPMASS=383.315051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -51.9954; sirius atomic difference: -3C, -1O; buddy atomic difference: -3C, -1O); potential ISF; spectral match to CCMSLIB00004717423, Cholest-4,6-Dien-3-One [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GY5
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GY5
SCANS=712
ADDUCT=[M+H]+
EXACTMASS=382.30775114937103
FORMULA=N/A
SPLASH=splash10-00ls-9501000000-bc3f5904ada4ddd20d1a
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
53.03904	7859.0
55.01833	7613.8
55.05472	345014.6
55.60395	3421.8
57.03394	137686.0
57.07032	145403.0
59.04943	4764.2
61.67761	3711.9
65.03885	6020.8
67.05455	374955.2
69.03374	3928.5
69.07018	665205.7
71.04939	48556.1
71.08577	75197.5
72.08108	6397.6
73.06491	9106.1
75.04427	13534.8
76.139	3832.8
79.05437	101137.7
81.07003	642639.6
83.04935	24832.6
83.08564	580912.9
85.06493	46542.8
85.10126	39170.6
86.09642	10317.4
87.04418	5605.9
87.08056	5523.2
91.05411	49032.9
93.0699	165173.6
95.0491	10470.0
95.0855	714204.9
97.0648	74446.9
97.10118	463283.8
99.08035	28370.2
101.05972	11966.7
105.03372	4708.1
105.06979	62866.6
107.08551	170933.5
109.06481	12814.9
109.10114	396490.3
111.0804	66789.5
111.11674	148549.6
113.09602	10720.2
114.09095	8785.8
115.07552	14108.2
117.0694	7166.9
119.08556	76063.6
121.1011	267419.3
123.08009	20955.8
123.1167	155325.9
125.09602	51713.2
125.13242	25845.5
125.85941	3660.3
127.07539	10832.4
129.09128	6793.6
131.08574	19609.7
131.11775	9071.8
133.10117	95095.8
135.07961	6537.7
135.11668	191016.2
135.12706	9254.1
137.09595	25402.0
137.13223	60073.8
139.11159	39304.1
141.09088	7129.8
141.12677	6201.5
143.10629	6644.6
145.101	21076.2
145.79967	4121.2
147.11671	98823.7
149.1324	93080.6
151.11165	22355.8
151.14803	28290.2
153.12703	30042.2
155.10625	4284.5
155.14276	10211.7
159.11653	13506.8
161.13246	84213.2
163.14807	58387.0
165.1275	20518.1
165.16438	10990.8
167.14284	16961.7
171.11687	12338.2
173.13225	12802.1
175.14801	51552.5
177.12831	6738.6
177.16367	41859.1
179.14319	11451.8
179.17967	6775.1
181.08328	10456.6
181.15869	6908.7
185.13237	7107.6
187.14732	10273.1
189.16376	33467.5
189.17995	5699.5
191.17891	31463.1
193.1584	17579.9
195.17441	13185.0
199.14864	7479.4
201.16322	7668.4
203.1794	15801.7
205.1951	7268.8
207.17395	10136.4
209.18918	9009.6
213.16373	8549.5
217.19493	9564.2
219.17485	6115.3
221.18948	12903.9
223.17143	4514.0
225.10951	27978.6
235.20441	7905.9
249.2204	7481.2
273.25806	57899.6
291.26801	121861.9
295.15106	13485.2
295.26291	4138.0
301.28912	8236.9
307.26419	5263.6
309.27896	24902.8
311.2731	11488.6
321.27695	8421.3
329.28336	27144.0
337.3114	7482.2
347.29388	60168.4
365.27145	3552.4
365.30487	145819.9
383.2066	67281.0
383.27469	149080.2
383.31631	390571.1
407.0047	4618.6
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GY6
PEPMASS=383.315087
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -51.9954; sirius atomic difference: -3C, -1O; buddy atomic difference: -3C, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GY6
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GY6
SCANS=713
ADDUCT=[M+H]+
EXACTMASS=382.307787260996
FORMULA=N/A
SPLASH=splash10-001i-3914000000-e1a78aa8c3c19c81c7b3
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
78.36078	1512.0
79.05476	8563.1
81.07043	35338.8
83.04974	3976.1
83.08609	25486.6
85.06557	6862.7
85.10201	7425.8
87.08137	2067.8
91.05451	9082.4
93.07031	12741.5
95.04991	4594.2
95.08599	45129.1
96.23646	1587.8
97.06541	7503.2
97.10151	27062.4
99.04433	2347.4
99.08109	4709.2
101.06046	1869.5
105.07005	10233.8
107.08587	22002.4
109.06538	3437.6
109.10147	36001.4
109.10851	2479.4
111.08083	9844.4
111.11707	13735.5
113.06059	1935.6
113.09685	6904.3
115.03906	1897.9
115.07632	2044.2
119.08575	13440.5
121.06516	3624.8
121.10129	29106.2
121.10876	2111.4
123.08111	7039.3
123.11699	21860.4
125.05918	1806.9
125.09579	8902.7
125.13312	5586.7
127.07634	1881.4
127.11237	2693.2
129.09155	2734.6
131.08607	3515.0
133.10115	14634.4
135.08102	3338.8
135.11687	23655.6
137.09663	7398.4
137.13281	12843.8
139.07562	2688.1
139.11195	8890.5
139.14897	1890.3
141.09169	2231.4
141.12753	2020.6
143.10727	2771.3
145.10091	8177.8
147.08153	1928.4
147.11707	16977.5
149.09685	2268.9
149.13237	21898.2
151.07529	1923.0
151.11209	6837.0
151.14844	9079.2
153.09216	2427.0
153.12813	5913.1
154.93486	1636.1
155.10669	2012.8
155.14394	1753.8
157.10208	2890.6
157.12248	2495.4
159.08122	1833.3
159.11713	6591.5
161.13239	15104.8
163.11206	4226.4
163.14787	14520.6
165.09119	2668.0
165.12801	6837.2
165.16458	4436.5
167.14351	5155.2
171.11736	3734.0
173.13222	4079.6
175.0166	3184.3
175.11185	2154.9
175.1488	8471.4
177.12798	4107.6
177.16373	10824.2
179.14301	9305.5
179.18036	5297.3
181.15941	3607.2
185.15382	2876.6
187.14813	2674.8
189.12843	2377.8
189.16396	9468.0
191.14366	3544.9
191.18016	6914.8
193.12218	3435.7
193.15938	6307.0
193.19617	5075.2
195.13762	2809.0
195.17474	2586.4
197.15416	2097.4
199.14995	2201.4
199.17026	2575.8
201.16425	3299.0
203.14395	1996.5
203.18044	7267.7
205.19565	5196.6
207.13824	2013.2
207.17545	5033.5
209.15486	2395.4
213.16522	2502.8
215.17999	2006.3
217.19611	5108.6
219.17458	2500.5
219.21243	2971.7
221.15419	2875.6
221.19136	4897.1
225.18596	1943.0
231.21069	2485.8
233.22627	2101.5
235.17055	2949.0
235.20695	5554.7
245.19185	2465.1
249.22211	3984.8
251.20183	3084.1
263.20197	2987.6
277.21802	2131.7
287.27402	6609.5
297.25931	4017.5
305.28333	10407.8
312.97009	1682.1
315.26831	15275.6
319.26364	3678.7
319.29837	3404.4
322.31119	4094.2
323.29514	6120.2
327.19672	5623.8
329.28528	2815.7
333.27829	78026.4
347.29471	15288.0
351.2886	24522.3
365.30457	9732.5
369.29938	4090.9
383.27682	59431.7
383.31595	6133.8
383.4072	15338.7
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GY7
PEPMASS=383.315001
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=29.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -51.9955; sirius atomic difference: -3C, -1O; buddy atomic difference: -3C, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GY7
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GY7
SCANS=714
ADDUCT=[M+H]+
EXACTMASS=382.30770083
FORMULA=N/A
SPLASH=splash10-0540-5945000000-cd5c1465c42e120c1749
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
77.0041	23.0
79.05128	30.0
80.05219	24.0
81.06757	191.0
83.08401	137.0
84.08448	19.0
85.10189	36.0
93.06794	106.0
94.07054	25.0
95.08503	233.0
96.08625	26.0
97.10249	92.0
99.08015	23.0
103.02689	29.0
105.06927	76.0
106.90873	25.0
107.08424	153.0
108.08819	22.0
109.09758	100.0
111.03699	24.0
111.07666	33.0
111.11426	31.0
119.08592	51.0
121.02807	35.0
121.09876	99.0
123.11541	75.0
126.12301	17.0
128.07843	29.0
131.084	32.0
135.1145	57.0
135.16238	19.0
136.11037	20.0
137.09308	18.0
137.13094	23.0
138.22452	20.0
139.10939	17.0
139.13741	16.0
143.06015	22.0
146.94218	35.0
147.11624	48.0
149.1297	18.0
151.11391	29.0
151.14821	83.0
161.13625	40.0
164.15233	25.0
165.16229	60.0
167.17563	22.0
175.14655	101.0
179.1028	25.0
189.15546	36.0
190.16391	21.0
191.17967	19.0
199.0867	30.0
205.01482	30.0
205.19641	65.0
217.20277	55.0
219.21071	27.0
219.25369	16.0
221.18251	31.0
222.22279	24.0
231.20137	22.0
233.22545	49.0
245.22646	16.0
247.21257	19.0
261.24765	24.0
266.25427	29.0
275.26996	17.0
280.28525	20.0
287.27039	151.0
287.97266	34.0
288.27411	130.0
305.2821	267.0
305.32126	34.0
306.2861	19.0
316.22647	24.0
323.29416	44.0
325.09714	22.0
325.29443	21.0
329.28546	20.0
347.29092	60.0
365.29858	52.0
366.30978	87.0
381.20831	22.0
381.75742	21.0
383.1412	23.0
383.27667	153.0
383.35443	29.0
384.19788	37.0
384.28067	50.0
385.26031	29.0
743.46588	23.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GY8
PEPMASS=383.315397
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -51.9951; sirius atomic difference: -3C, -1O; buddy atomic difference: -3C, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GY8
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GY8
SCANS=715
ADDUCT=[M+H]+
EXACTMASS=382.308096920462
FORMULA=N/A
SPLASH=splash10-004j-2913000000-c328f026a03d4403125d
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
77.03925	3503.8
79.05482	17110.6
80.15544	1738.4
81.07041	61640.4
83.04947	6629.2
83.08606	86219.1
85.06536	13046.5
85.10172	45312.5
91.0547	10961.6
93.0704	32405.3
95.04951	11414.1
95.08596	92088.3
97.06524	12653.4
97.09566	3794.1
97.1016	49887.9
98.30823	1827.6
99.04418	4342.0
99.08067	7587.0
101.06004	3474.0
104.02098	1963.6
105.07033	15035.6
107.07938	3337.2
107.08589	37152.8
109.06492	8658.1
109.10144	61731.2
111.04434	5018.1
111.08067	15176.1
111.11707	20092.4
113.06007	4026.7
113.09604	6177.5
115.03925	3230.8
117.06984	2795.5
119.08573	19693.2
121.06478	5161.7
121.09286	3581.4
121.10132	51569.7
123.08047	14584.8
123.11697	44357.6
125.0598	3305.4
125.09634	11857.6
125.13253	9692.3
127.07535	4695.1
127.11183	6618.6
129.09103	4047.6
131.08549	10770.3
133.10115	29650.7
135.08046	4512.4
135.10724	4238.4
135.11682	43643.0
137.09627	13740.1
137.13237	18524.6
139.07545	4875.9
139.11153	12951.7
139.14793	3667.3
141.09094	7431.7
141.12717	6158.8
143.08556	4145.1
143.10683	4277.2
145.1008	9255.4
147.08047	3683.6
147.11661	25839.0
149.09625	5073.5
149.13257	29690.1
151.11148	13754.0
151.14815	13774.9
153.09062	6215.2
153.12688	10346.6
155.10637	5213.3
155.14276	5789.7
157.10091	4529.5
159.08083	2699.8
159.1171	9354.8
161.09579	4402.9
161.13248	21546.9
163.1116	7458.1
163.14795	19662.4
165.09079	5078.9
165.12761	16629.2
165.16385	9560.1
167.10703	4357.2
167.1429	8051.4
169.10002	2208.6
169.12209	4250.7
169.15831	4838.5
171.11702	4831.9
173.09509	2745.1
173.13258	6496.4
175.01543	413322.8
175.11174	4685.7
175.14778	15290.9
177.12703	4591.7
177.16377	16977.4
179.10672	6089.9
179.14281	13811.6
179.17963	6982.3
181.12085	3396.0
181.15866	6378.4
183.10138	1970.6
183.1163	2408.6
183.13766	4825.0
183.17381	3145.3
183.45644	1915.6
185.13284	2319.4
185.15376	3205.2
187.14816	5756.8
189.12762	4659.4
189.16394	15314.0
191.10722	2026.9
191.14301	4784.9
191.17941	9884.0
193.02589	4272.7
193.12254	5650.8
193.15878	10646.8
193.1942	4977.5
195.13741	2967.7
195.1748	6439.3
197.13435	2027.9
197.15369	7056.6
197.18938	2578.4
199.14832	2712.3
201.16537	2846.0
203.10577	2164.0
203.14282	4741.1
203.1792	6854.2
205.15833	4367.3
205.19505	8896.9
207.13695	2023.3
207.17424	12405.4
207.21107	3783.1
209.13376	2342.6
209.15335	5305.6
209.1891	2554.0
213.16505	2828.5
213.18404	4170.4
217.16035	2114.4
217.1951	7538.5
219.17517	4466.5
219.21037	6970.0
221.15399	5957.6
221.18962	6656.5
223.16995	2600.1
223.20546	2725.0
225.16429	2093.7
225.18481	3642.1
227.14262	2460.9
227.20078	2499.6
231.21088	5654.3
233.22699	5470.2
235.16949	14652.0
235.20551	8819.9
237.22177	2925.6
245.2256	5335.1
247.20528	2838.0
249.18445	5459.3
249.22165	5727.1
257.09372	4563.4
259.20639	2755.8
259.24265	2102.9
263.20026	5813.8
263.237	6171.8
265.2157	3011.2
271.13318	4470.5
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277.21597	4951.5
277.25073	2073.8
281.21176	7024.3
287.23935	2828.1
287.27255	7037.0
291.23129	8589.7
293.24854	4208.3
301.15613	82400.8
301.28809	17061.3
305.24762	6550.5
305.28418	9333.0
309.24307	5836.5
311.2731	4747.9
315.23071	4474.4
319.1665	2259.2
319.26291	12331.9
319.29831	60305.7
322.31009	3636.0
323.29416	13149.3
325.2171	2128.3
327.15756	2432.4
327.19543	4518.6
329.28271	16964.5
333.24463	3967.1
333.2778	9174.2
337.27353	2368.4
337.30872	9652.8
347.29407	233295.4
348.29932	2813.3
351.28882	8591.9
365.24536	4482.6
365.30426	26481.4
365.34305	2539.3
383.22604	37514.5
383.27411	6396.0
383.31998	5079.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GY9
PEPMASS=383.315179
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=29.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -51.9953; sirius atomic difference: -3C, -1O; buddy atomic difference: -3C, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GY9
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GY9
SCANS=716
ADDUCT=[M+H]+
EXACTMASS=382.30787923
FORMULA=N/A
SPLASH=splash10-00ej-3935000000-73d9eff4bb4f40e1a38a
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
79.05623	55.0
81.02812	20.0
81.06981	69.0
83.04195	33.0
91.05061	24.0
95.08685	144.0
105.06712	28.0
107.08752	50.0
109.10379	50.0
111.0872	40.0
119.08646	30.0
121.1012	169.0
123.11687	71.0
133.09781	39.0
135.12166	56.0
137.09471	29.0
139.1116	25.0
145.04596	31.0
148.12012	24.0
149.09766	31.0
149.1355	43.0
151.10934	25.0
151.1441	29.0
165.16129	32.0
167.19112	25.0
177.10777	24.0
177.16696	58.0
193.1555	54.0
220.21259	18.0
223.20375	23.0
233.23013	16.0
249.21635	43.0
257.755	27.0
287.00732	30.0
287.19397	19.0
287.27374	126.0
288.28201	37.0
288.66803	20.0
298.27982	32.0
305.28207	82.0
306.28775	21.0
323.29108	24.0
329.27994	38.0
337.21295	27.0
347.29922	68.0
364.32959	36.0
367.26682	21.0
381.25949	38.0
381.33566	38.0
383.28131	125.0
384.17627	21.0
384.25247	17.0
385.26071	23.0
439.2623	29.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GYA
PEPMASS=383.315826
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -51.9947; sirius atomic difference: -3C, -1O; buddy atomic difference: -3C, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GYA
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GYA
SCANS=717
ADDUCT=[M+H]+
EXACTMASS=382.308526416016
FORMULA=N/A
SPLASH=splash10-015a-2419000000-ea00a1fb18ee418d3b75
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Orbitrap ID-X
IONIZATION=ESI
CHROMATOGRAPHY=LC
63.51717	2350.6
67.05403	7261.3
69.06979	6277.2
73.76874	2493.6
77.16588	2333.0
79.05412	3524.3
81.06969	13774.8
83.08549	2917.2
83.94792	2237.4
93.06969	10587.1
93.5901	2561.7
94.64127	2573.1
95.08534	12507.8
97.06474	3056.4
97.10104	3909.8
101.40915	2283.9
105.06975	3688.9
107.08569	5719.3
109.10098	12079.8
111.08039	3430.7
117.06978	3548.4
118.29371	2804.3
119.08544	4203.7
121.10106	12585.0
122.3032	2225.1
123.11647	3128.4
127.11162	10604.5
129.36859	2572.9
131.08536	2736.9
133.10094	3933.9
135.1167	12654.7
139.64235	2418.4
141.2101	2473.0
145.10123	3963.8
145.61978	2273.0
147.04378	5032.8
147.1167	5890.8
149.13222	6633.2
153.12753	4830.3
161.30006	2492.9
169.15869	4298.6
173.48112	17254.2
183.17427	4541.7
199.13274	2578.1
202.0777	3673.1
205.15846	2749.9
213.14832	3182.6
217.14343	11616.9
221.19016	6771.6
223.13063	3048.1
231.15959	4321.9
279.58731	2492.7
329.28421	11605.6
347.29504	83778.2
365.30554	124410.9
383.18359	4899.1
383.2175	3367.0
383.24118	19584.9
383.31644	88082.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GYB
PEPMASS=383.316072
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -51.9944; sirius atomic difference: -4C, 2N, -2O; buddy atomic difference: -3C, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GYB
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GYB
SCANS=718
ADDUCT=[M+H]+
EXACTMASS=382.30877183049904
FORMULA=N/A
SPLASH=splash10-0002-4915000000-d32c21015809e3261a4e
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
79.05442	17616.2
81.07008	72607.5
82.06944	1021.5
82.07386	2573.6
83.04569	1366.5
83.05007	7326.9
83.08562	22031.8
85.06572	9554.4
85.10212	1159.9
89.06024	2206.1
91.05421	10741.4
93.06448	2049.9
93.06991	44348.5
94.07396	1912.1
95.04977	2800.4
95.08003	3987.3
95.08555	76665.1
96.08984	5690.0
97.06474	15838.5
97.10119	15897.9
99.04501	2235.6
99.0815	5082.3
105.07005	17500.6
107.05008	1218.1
107.08555	39259.1
108.08993	4922.1
109.06583	5334.2
109.10126	38837.5
110.10547	4909.1
111.08177	8926.5
111.11792	7490.1
113.06075	1663.2
113.09684	1678.6
117.07088	1991.2
119.08564	17076.6
121.06609	2024.0
121.10126	52667.0
122.10558	2215.2
123.08167	5122.7
123.11691	18327.9
124.12135	1273.8
125.09753	7675.5
127.11201	20143.9
128.11557	1602.6
131.08562	13288.1
133.08687	1871.2
133.1012	17701.2
134.10562	1632.2
135.08163	2778.7
135.10741	3178.1
135.11682	58223.9
136.12193	6422.6
137.09779	2740.1
137.1339	5869.2
139.11288	2477.7
141.09125	1248.6
141.12732	17398.7
142.13197	1310.1
143.08661	1666.7
145.10318	10690.2
147.08218	1899.2
147.11674	12484.4
148.12138	1577.0
149.09779	4456.7
149.13251	23200.2
151.11357	4687.9
151.14954	1673.3
153.12715	13273.9
155.14511	5074.8
157.10246	1578.6
159.11899	7571.1
161.09886	4925.3
161.13477	10676.9
162.13756	1236.8
163.11371	5120.6
163.14848	12567.7
165.12894	1233.2
165.16495	1309.5
167.10693	1432.9
167.14497	5625.5
169.16107	11923.4
171.10551	1220.8
171.11827	4587.9
173.09758	1646.0
173.13295	8205.8
175.07721	1306.0
175.11368	1380.4
175.15059	6772.5
177.09282	1457.7
177.12952	4362.5
177.16626	7393.3
179.10664	23300.6
179.14438	1707.1
180.11177	1738.8
181.12457	1788.0
181.16066	4499.8
183.17682	7733.0
183.92767	1062.7
185.13542	5531.0
185.15778	1484.2
187.151	7349.9
189.11473	6542.5
189.13005	1418.5
189.1644	8814.9
190.16942	1422.5
191.14616	5473.1
191.18187	5036.8
193.16191	6654.2
195.17693	5051.1
197.15671	7809.1
199.1337	1414.6
199.15045	1837.1
201.12932	1993.8
201.16617	1645.8
203.14474	1627.5
203.18225	4485.8
205.16206	6383.0
205.19763	2340.7
207.17795	6864.5
209.15535	1614.5
211.17224	11177.7
212.17426	1541.9
215.18253	1357.2
217.14333	12186.0
221.19025	11906.7
222.19704	1809.7
223.17262	1966.1
224.94363	1172.9
225.18797	1882.7
227.18187	1377.2
231.16295	13700.7
235.17268	2734.4
235.20792	1737.0
249.18704	2870.1
253.18459	1623.5
260.20047	1438.6
263.20432	2222.2
301.29291	1494.4
311.27646	2249.7
319.30472	5470.2
329.28329	18207.7
330.29175	5181.0
339.20001	1607.7
343.23026	2677.4
347.25616	3815.1
347.29483	106735.2
348.29846	33475.3
349.3046	2070.2
356.15909	1335.1
365.26239	5979.3
365.30505	98665.7
366.30847	33076.2
367.22321	7312.6
367.31638	3961.2
383.18503	3655.1
383.22791	15283.1
383.25879	2531.2
383.27817	2379.0
383.3237	2915.3
384.22919	5368.5
384.29373	1468.8
385.20285	17509.6
385.24292	16918.8
385.27371	1211.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GYC
PEPMASS=383.315779
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -51.9947; sirius atomic difference: -3C, -1O; buddy atomic difference: -3C, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GYC
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GYC
SCANS=719
ADDUCT=[M+H]+
EXACTMASS=382.308479402465
FORMULA=N/A
SPLASH=splash10-059b-2911000000-25c61656ee077cd9c5af
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
79.05444	21171.7
81.07011	231886.1
82.07355	2795.1
83.04932	10422.0
83.08572	162413.3
85.02857	10324.9
85.06496	49593.6
85.10133	30438.9
87.0806	4999.3
87.53873	2629.4
91.05424	12874.0
91.88988	2322.9
93.07002	59646.7
93.07551	4337.1
95.04958	12882.0
95.08562	483695.8
97.06489	62294.2
97.10128	137641.3
97.10777	5309.7
99.04414	20626.4
99.08055	37917.3
101.05975	20881.3
105.06991	29984.4
107.07815	3805.5
107.08569	161524.3
107.09312	3556.9
109.06517	29978.8
109.10139	551681.6
110.10474	5318.9
111.04395	6541.3
111.0729	4150.4
111.08063	113495.6
111.11082	2138.4
111.11701	94838.4
111.12323	1540.1
111.93697	2288.8
113.05991	34141.2
113.0963	25006.5
115.07555	26712.6
117.05466	3615.6
119.08583	60072.6
119.09445	3633.8
121.06489	4483.1
121.10145	210984.1
122.10506	3856.7
123.08075	111528.2
123.08997	2949.9
123.11705	345286.9
124.08363	6481.8
125.05995	7725.8
125.08739	4209.0
125.09639	67771.3
125.13273	38712.2
127.07563	22854.3
127.11196	30896.2
129.05453	2661.9
129.09126	33215.7
131.08585	7052.4
133.10152	58373.4
135.08109	12054.9
135.11713	174355.3
137.0603	5458.0
137.09654	142261.7
137.13284	282714.9
139.0759	13948.7
139.112	41966.4
139.14857	6430.5
141.09135	36639.6
141.12798	5658.6
143.07074	5189.9
143.10699	28801.3
145.10149	11684.9
147.08002	3523.1
147.11722	55206.7
149.09695	11399.8
149.12057	4926.4
149.13277	140829.3
149.14511	2498.8
150.13571	3005.2
151.07597	6343.4
151.11198	67476.1
151.14832	86575.5
153.09135	12620.9
153.12766	29966.6
154.09462	2193.5
155.07068	4290.2
155.09404	3518.3
155.10686	95134.0
155.1427	3169.7
157.08592	9217.1
157.10039	4477.0
157.12253	10426.9
158.96021	2865.4
159.1169	19536.4
161.0965	4478.8
161.13255	70232.3
162.13544	3109.1
163.11232	16460.2
163.12651	2327.8
163.14827	122663.9
165.0916	6223.4
165.12761	50172.9
165.164	31193.7
166.13055	2490.8
167.10674	9800.0
167.14313	18879.4
169.08592	7284.4
169.12254	32789.3
169.15881	3177.2
171.10181	18300.7
171.11708	11221.0
171.13739	5521.7
173.13286	23202.9
175.07739	2484.4
175.11209	8471.9
175.14844	61366.5
177.12833	22145.9
177.14822	3216.8
177.16415	126092.8
177.17618	2656.5
179.1068	6863.8
179.1432	59028.2
179.17938	19727.8
181.12291	13719.0
181.15901	9839.7
183.10234	14250.4
183.11621	2926.4
183.12392	2766.5
183.13818	21785.4
183.17534	3210.6
185.11797	3284.9
185.13326	6501.6
185.15416	5138.7
187.11188	3256.9
187.14876	20974.3
189.12772	6733.1
189.16411	43512.9
191.14365	16100.1
191.17981	53829.4
193.12282	7851.5
193.1593	72415.7
193.19579	9475.8
195.13815	15295.0
195.1747	10622.5
197.11787	25381.0
197.13516	4215.1
197.15384	17562.4
199.14842	3891.0
199.16844	2768.4
201.1286	3666.3
201.1642	13862.3
203.14268	3325.3
203.17978	33735.3
205.15973	18473.8
205.19572	27066.1
207.13794	5380.3
207.17465	27535.8
207.21005	4312.9
209.15419	15023.2
209.1902	7457.7
211.11485	2392.2
211.14966	3984.4
211.16847	14437.1
213.16545	4024.3
213.18446	4767.8
215.1794	10344.3
217.12262	10376.8
217.16069	4706.0
217.19496	34725.3
219.13976	2533.0
219.17502	36434.3
219.21043	24820.1
221.15463	7971.7
221.19008	41440.4
221.2261	5105.1
223.16963	15559.0
223.20499	4358.4
225.14807	4883.6
225.185	8271.1
229.19542	9623.9
231.17575	3239.8
231.21083	14114.1
233.18951	12557.0
233.22647	5790.1
235.17012	3570.0
235.20596	40280.8
237.18556	27557.0
239.20117	9702.7
241.19542	4701.6
241.21701	3427.3
245.22682	5324.2
247.16891	3854.8
247.20549	10908.2
247.24261	3846.6
249.22142	10752.6
251.16324	3572.1
251.2011	14975.8
253.21617	5992.2
255.21109	3454.7
263.20084	3484.8
263.23715	7113.2
265.21603	5895.8
267.23175	4427.5
269.22604	5897.9
271.24176	3371.7
273.22311	5321.0
273.25482	2772.1
277.21698	9471.9
277.25479	4331.6
277.28934	5187.3
281.24609	3303.5
287.23758	7446.4
289.25143	6061.3
291.23248	14276.4
295.29974	3164.9
301.2887	16393.1
303.2684	4349.9
305.24753	8689.8
305.28369	14152.3
307.26233	11735.9
309.24194	6006.5
311.27322	17332.8
315.23145	10006.1
316.23456	5278.5
319.22726	3192.9
319.26498	4091.9
319.29953	71613.0
323.25809	6287.9
323.2948	19314.7
325.27451	6551.7
329.24954	3654.6
329.28403	77738.6
333.24167	17763.6
333.27826	8645.0
334.24469	2717.9
337.31015	23059.4
338.27844	2657.6
347.25977	13991.6
347.29471	305220.8
348.2597	3648.0
351.25262	5624.3
351.29144	4635.2
365.26712	20854.6
365.30499	47809.6
365.34247	6428.5
383.26251	4454.5
383.31317	8191.4
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GYD
PEPMASS=383.315806
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -51.9947; sirius atomic difference: -3C, -1O; buddy atomic difference: -3C, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GYD
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GYD
SCANS=720
ADDUCT=[M+H]+
EXACTMASS=382.30850638946
FORMULA=N/A
SPLASH=splash10-0udj-6697000000-ce1cf9029eb575d1d010
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
67.05498	22889.9
69.07068	15517.5
70.58251	4331.0
71.04984	9343.6
78.42631	4646.6
79.05463	6426.7
81.07049	39330.6
83.08611	7723.7
85.06551	30161.4
85.41924	4532.3
88.42177	4977.5
91.05478	20593.3
93.07056	17814.3
95.08607	121345.0
97.06519	10118.6
97.10178	5780.6
99.08086	7194.8
105.07036	16148.2
107.08601	11854.6
109.10163	11980.4
117.07024	6619.2
119.08575	8981.0
121.1013	49943.9
123.11731	14709.9
125.09698	6139.7
131.08546	25529.1
135.11682	40221.0
138.24693	5090.2
145.10156	10423.0
147.11716	33335.2
149.13263	12696.8
161.13152	6341.6
163.14876	5142.4
165.1277	23977.2
171.11725	5936.0
175.14813	7780.0
182.77199	5140.5
183.13872	15951.5
185.13202	5740.5
201.14923	5962.5
215.47115	4669.7
235.2054	5579.1
253.18849	9090.5
253.21629	369064.0
257.22586	5935.0
259.20624	17332.4
278.13852	5317.6
292.2941	5520.5
311.27377	15350.2
329.28406	119904.9
347.18274	44353.7
347.29465	62437.3
351.12161	6216.8
365.30487	44835.6
372.42972	6013.1
383.15887	49937.9
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GYE
PEPMASS=383.31573
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -51.9948; sirius atomic difference: -3C, -1O; buddy atomic difference: -3C, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GYE
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GYE
SCANS=721
ADDUCT=[M+H]+
EXACTMASS=382.308430113777
FORMULA=N/A
SPLASH=splash10-0159-5907000000-ba3321c55e5602f7ab62
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
51.13794	826.9
55.05474	1531.2
57.07036	9873.0
67.05454	8805.3
67.1325	954.3
69.07017	4849.5
71.04498	1175.9
71.04937	1986.7
71.08585	6096.3
74.41988	1014.6
79.05434	2978.3
81.06657	1086.6
81.07022	12550.3
83.04927	1914.7
83.08566	4071.8
83.09072	952.4
85.06505	2166.2
91.0544	3693.2
93.06995	8842.8
93.96883	1000.4
95.04929	1181.9
95.08564	14035.4
97.06484	3392.1
97.10117	3291.9
99.04417	1222.4
99.08042	1656.7
105.0699	3500.8
107.08556	8306.8
109.06477	1974.6
109.1013	9570.6
111.04362	1169.2
111.08069	2204.1
119.0854	5002.8
121.06555	1934.5
121.10106	9721.9
123.11682	3998.8
125.05918	1780.8
125.09631	1458.4
127.11184	2012.2
131.0854	3046.4
133.10127	5515.9
135.11693	6703.0
137.05972	8626.7
141.12738	4569.3
143.0845	1492.6
145.06494	1637.0
145.10132	2821.2
147.11694	3183.2
149.09561	3839.2
149.13287	5609.2
151.03828	1187.7
151.07457	1777.7
151.11186	1498.1
155.14363	1474.0
157.10118	2579.5
159.08101	1721.6
159.11694	2749.3
161.05986	1520.9
161.09581	1750.2
161.13217	3732.7
163.07584	1404.2
163.11177	1783.0
163.14832	2188.6
165.09056	1340.6
167.1433	1602.7
169.1593	2353.8
171.11626	3552.5
173.09579	2799.6
173.13252	4373.7
175.07469	1824.8
177.12761	2395.4
183.11646	1835.7
185.13306	1928.4
187.07559	2016.0
189.09026	1406.1
191.14336	1955.1
193.1198	1888.9
193.15912	1540.8
195.11577	1271.4
197.13303	1388.8
197.15413	1601.4
199.14809	1527.9
201.12701	1645.0
211.16852	2006.2
213.16238	1617.4
215.10783	1591.7
231.1581	2352.4
237.16318	1383.2
289.65259	1072.3
295.16852	1636.1
302.22174	1127.5
319.22473	47984.8
329.28485	1364.3
337.21634	1458.9
347.29507	11701.7
365.17194	1567.0
365.21027	2959.8
365.25299	2212.1
365.30533	18528.1
383.14441	1577.9
383.18127	5090.9
383.22089	29924.9
391.1792	1850.4
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GYF
PEPMASS=383.315582
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -51.9949; sirius atomic difference: -3C, -1O; buddy atomic difference: -3C, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GYF
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GYF
SCANS=722
ADDUCT=[M+H]+
EXACTMASS=382.30828227539104
FORMULA=N/A
SPLASH=splash10-001j-2409000000-67f7d5a5ce4e3322b2bc
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Orbitrap ID-X
IONIZATION=ESI
CHROMATOGRAPHY=LC
65.25697	2575.6
66.06459	2478.2
67.05416	5995.3
69.06974	9070.5
81.06973	16635.6
83.08538	17780.4
85.10094	2759.1
88.52583	2572.1
91.05414	2978.1
93.06973	7967.4
95.08533	21161.1
97.06452	3480.7
97.10106	23469.8
99.08056	2961.1
107.08531	10446.8
109.10104	19285.0
111.08012	3082.1
111.11674	13128.1
113.1046	2577.2
119.08558	5423.7
121.10107	20169.7
123.11663	8473.9
124.68033	2634.1
125.13253	5912.0
133.10103	6824.9
135.11678	19826.7
137.13229	5768.4
147.11668	7904.7
149.13232	10547.7
151.11189	3068.3
155.10695	3528.0
161.13216	7575.5
169.70169	2377.8
173.48241	8251.3
175.14824	6412.8
177.16411	3530.5
179.14282	3717.0
189.16345	6068.1
193.15855	3470.3
202.0777	4469.4
203.17957	2978.6
207.17444	4035.2
221.19051	2779.9
249.22105	2679.9
267.23666	2402.3
277.25409	3549.7
299.87418	2595.8
301.28943	5092.6
319.29904	8037.6
323.33115	3180.3
329.28421	8156.3
329.32059	7704.4
347.29462	72548.7
347.33167	16947.4
365.30563	25990.4
365.34177	42401.7
383.22122	4962.1
383.27597	12356.7
383.31613	170682.8
383.35229	11361.6
383.44449	27024.8
386.45505	2368.9
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GYG
PEPMASS=383.315521
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -51.995; sirius atomic difference: -7C, -4H, 6N, -3O; buddy atomic difference: -3C, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GYG
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GYG
SCANS=723
ADDUCT=[M+H]+
EXACTMASS=382.308221240234
FORMULA=N/A
SPLASH=splash10-001j-9506000000-461a3c2e90a2f14218af
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
50.6479	556.9
50.80107	608.1
55.01837	820.7
55.05472	4568.3
56.04868	1335.2
56.04998	30896.6
57.03394	1699.5
57.07035	15486.4
67.05458	12981.3
69.0702	12170.5
69.47713	636.5
71.04946	14747.5
71.08583	12764.3
71.89957	619.4
73.59464	758.6
74.09663	917.7
79.05437	3266.4
80.0497	2964.6
81.07007	18468.7
82.06517	1095.8
82.0732	816.3
82.76338	768.9
83.08575	12309.0
85.06491	5602.4
85.10133	4976.1
86.06017	11766.1
90.47409	662.0
91.05426	930.5
93.03665	743.3
93.07	9363.2
95.08563	22044.7
96.08076	3639.7
96.08895	1308.6
97.06493	3484.7
97.10128	13526.8
97.48254	747.4
98.06018	29776.3
99.04401	1233.4
99.08062	1118.4
100.07567	2749.4
101.41106	707.8
104.3758	640.7
107.08565	6604.6
109.10147	14987.6
109.77582	814.4
111.08076	1731.4
111.11696	4312.5
114.09159	25779.7
114.24332	725.1
116.07092	16505.6
118.00031	716.5
119.08601	1573.9
121.10153	13301.2
123.08069	985.1
123.11716	7865.5
125.09664	909.3
125.1329	851.8
128.10728	2937.4
130.05014	980.9
130.08649	1031.0
131.08615	1124.0
131.33864	871.5
133.10165	5512.0
133.13159	767.5
135.11717	11919.5
137.09668	824.6
137.13287	1132.4
138.0863	743.5
139.11267	2079.7
141.12813	928.8
144.93147	732.9
144.93846	670.4
145.10149	1312.9
147.11725	1906.0
148.11313	862.5
149.13283	4828.2
150.13599	820.1
151.11208	1846.9
151.11807	679.1
151.14841	1188.7
155.10736	1123.4
156.10194	789.3
158.08133	3084.5
161.13272	1525.2
163.14867	1833.0
165.12781	1704.2
175.14862	795.4
185.38753	759.7
191.17944	1053.1
212.13799	881.0
214.15118	740.4
217.19597	835.2
223.14165	763.6
223.20518	976.2
224.23692	953.8
239.2368	5133.9
242.17549	4429.6
245.22548	998.8
254.24741	1763.3
266.24765	2995.5
266.37653	844.9
282.2789	4362.5
284.25839	3142.3
301.28888	3168.7
319.29907	1139.1
324.28989	4157.0
329.28397	1395.1
335.29483	1792.4
338.34201	3404.6
343.22205	22811.5
344.22537	1423.5
347.29471	18116.9
348.29825	4945.4
349.31061	5519.7
352.32172	1018.0
365.26706	4881.2
365.30502	1266.5
366.31052	1184.1
382.44012	1609.6
383.11407	798.6
383.27759	66232.4
383.31363	15871.9
384.28064	11852.6
384.33191	12446.5
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GYH
PEPMASS=383.315643
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -51.9949; sirius atomic difference: -3C, -1O; buddy atomic difference: -3C, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GYH
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GYH
SCANS=724
ADDUCT=[M+H]+
EXACTMASS=382.308343310547
FORMULA=N/A
SPLASH=splash10-001i-2509000000-50e9aa3a2a806884b21d
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Orbitrap ID-X
IONIZATION=ESI
CHROMATOGRAPHY=LC
69.06986	6271.3
70.87595	2200.1
81.06975	8540.9
83.08543	5781.0
86.98555	2837.1
93.06985	4748.9
94.92081	2415.8
95.08558	6641.4
97.10105	13672.4
98.65675	3063.2
102.06336	2939.6
107.08528	6530.1
108.50375	2542.0
109.10122	5976.0
111.11669	8319.4
119.08556	4747.1
121.10108	13057.1
123.11714	4177.3
125.33755	2774.7
132.93753	2524.4
135.11664	9687.5
139.82674	2303.4
147.11687	4260.3
147.87848	2583.0
147.88799	4158.3
147.89719	6956.6
147.90645	10377.1
147.91658	6945.9
147.92554	4311.6
147.95181	2699.5
148.79369	2713.3
149.13277	4841.2
150.39368	2927.2
151.11143	2918.4
151.14757	2929.6
153.53743	2271.4
158.72578	2511.9
168.17265	2874.5
173.48163	5819.9
177.16348	2493.2
179.6736	2440.5
179.94293	2671.6
187.03214	2457.5
202.0777	4879.6
279.92337	2805.1
282.72098	2635.7
293.87421	3515.4
301.28894	3857.6
319.29971	7581.4
329.28436	3335.8
347.29477	40351.7
347.33133	6374.3
362.07544	3402.3
365.3056	10292.9
365.34183	22159.1
383.27582	6620.3
383.29556	5206.3
383.31616	105081.9
383.35297	3962.5
383.44437	15374.6
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GYI
PEPMASS=383.315961
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -51.9945; sirius atomic difference: -3C, -1O; buddy atomic difference: -3C, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GYI
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GYI
SCANS=725
ADDUCT=[M+H]+
EXACTMASS=382.308660979946
FORMULA=N/A
SPLASH=splash10-0002-8947000000-6cf970dc21ed69309a30
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
55.05506	7315.8
57.07069	10542.9
67.05502	15352.3
69.07069	18300.3
71.08613	5035.8
71.97484	4036.0
79.05491	8088.0
81.07051	40614.8
83.08612	35661.0
85.0653	6239.2
91.05496	8508.1
92.90794	4477.1
93.07034	14951.6
95.08601	208451.5
95.09107	5217.0
97.06529	9013.2
97.10175	51353.9
99.08073	8502.6
101.34669	4406.3
105.07003	6709.5
105.18825	4632.2
107.08585	14425.4
109.1018	25968.7
111.08055	8394.0
111.11692	30320.7
113.09695	5592.0
119.08559	9040.0
121.06493	34013.9
121.10162	27538.6
123.1173	25678.4
125.09669	5215.9
125.13263	9444.1
131.08528	6037.2
133.10127	22712.4
135.08023	13080.6
135.11679	24078.0
137.09619	7759.6
137.13223	18781.4
139.11131	7430.3
147.11694	14500.1
149.09579	4810.9
149.13271	13875.2
151.0383	4829.3
151.11179	11281.7
151.14809	18337.6
153.1273	11092.3
157.12238	8990.3
161.13277	29657.3
165.12732	18103.8
173.13284	7082.4
175.14816	17543.4
177.1638	5424.5
179.1433	13189.8
183.13802	5555.0
189.16318	6852.6
193.19493	8841.3
215.17828	9530.4
217.19504	60465.0
231.21184	8937.0
233.19112	9178.0
235.20573	111919.3
245.22458	5896.4
251.20044	20601.4
253.21611	24079.0
271.22568	5305.0
291.10254	9325.8
311.27328	24237.6
323.12726	14140.3
329.24414	6104.3
329.284	195193.5
347.25232	7113.2
347.2944	137748.3
348.28522	5677.7
351.08731	6208.3
365.30521	24982.6
377.22134	4778.5
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GYJ
PEPMASS=383.315657
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -51.9948; sirius atomic difference: -3C, -1O; buddy atomic difference: -3C, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GYJ
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GYJ
SCANS=726
ADDUCT=[M+H]+
EXACTMASS=382.308356658566
FORMULA=N/A
SPLASH=splash10-004j-0912000000-9b64ef343db21fcab1f4
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
101.05961	4042.1
105.06978	2144.4
106.02016	1231.7
107.08558	11296.6
109.06479	4281.5
109.10117	21837.8
110.10447	1444.8
111.08027	2148.9
111.11685	6295.6
113.09576	1343.1
119.0854	4674.8
121.10115	15861.1
123.08034	11908.4
123.11671	10557.7
125.09608	111103.8
126.09936	4968.2
127.07521	3419.0
133.10098	5607.7
135.08049	6695.6
135.11673	12941.8
137.09581	2494.0
137.13234	10974.3
139.11168	4210.2
141.09074	5496.6
145.10081	2372.4
147.11667	3662.6
149.09583	1878.1
149.13251	9202.2
151.112	1908.1
151.14787	4474.5
153.09071	3938.2
159.11674	3561.6
161.13248	5799.2
163.11183	1384.4
163.1481	10587.6
165.09047	1182.9
165.12717	2631.8
165.16354	4057.2
166.27219	1396.3
173.76122	1393.9
175.14786	4738.3
177.16377	5738.5
181.15836	1329.2
185.13239	1424.4
187.14751	1424.0
189.12686	1752.7
189.16393	2037.2
191.17946	11734.7
192.18275	2143.0
199.14828	1803.1
201.16373	3107.9
202.18202	1221.3
203.14259	1555.7
203.17966	3553.1
205.19502	2550.9
209.18962	3830.6
215.17958	1478.1
217.19508	1524.9
219.17468	1865.3
219.2106	5533.6
221.15358	1963.5
237.22073	1785.2
247.24203	21038.3
248.24536	2946.9
259.24313	1552.6
265.25214	5698.1
271.24136	3898.3
289.25183	5161.3
311.27304	4138.9
317.96384	2903.1
317.97842	3102.3
317.9939	2602.5
318.01038	2260.1
318.02698	1720.4
329.28329	12542.2
347.2944	46764.4
348.29785	8080.1
365.30487	13456.3
366.30765	1668.5
383.16687	2051.2
383.22565	4778.1
384.23032	1688.7
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GYK
PEPMASS=383.315728
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=29.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -51.9948; sirius atomic difference: -3C, -1O; buddy atomic difference: -3C, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GYK
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GYK
SCANS=727
ADDUCT=[M+H]+
EXACTMASS=382.30842832
FORMULA=N/A
SPLASH=splash10-0aca-2924000000-a0671c48da605670f11e
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
79.05204	23.0
81.03286	29.0
81.06818	216.0
83.04688	75.0
93.06699	92.0
95.08428	209.0
96.08537	45.0
101.05741	26.0
105.05769	21.0
107.08383	112.0
109.10168	186.0
110.09842	17.0
111.11885	21.0
113.09708	30.0
119.0829	35.0
121.09969	130.0
123.11443	129.0
125.12933	46.0
128.10326	18.0
129.05437	29.0
133.0974	79.0
134.4119	45.0
135.07132	24.0
135.11668	158.0
136.12448	82.0
137.13052	80.0
139.10899	26.0
145.04407	27.0
147.11464	100.0
148.11635	22.0
149.13153	148.0
151.14622	48.0
157.08495	18.0
161.13022	41.0
162.13199	83.0
164.14804	20.0
165.16246	89.0
169.1572	22.0
175.14969	23.0
176.14624	22.0
183.1731	29.0
190.16451	18.0
191.17863	106.0
192.18352	54.0
193.1922	25.0
203.17122	25.0
207.20946	17.0
209.13278	32.0
215.17845	26.0
217.19597	44.0
218.19565	32.0
221.22047	21.0
233.22327	18.0
245.20763	28.0
245.23126	19.0
247.25192	18.0
254.15089	32.0
280.2692	28.0
284.51785	18.0
287.26971	182.0
288.27945	79.0
304.05396	20.0
305.28357	244.0
306.33429	24.0
307.27933	24.0
323.29587	131.0
329.28525	22.0
330.28995	24.0
339.19681	26.0
346.24057	19.0
347.29175	30.0
348.30365	31.0
355.18033	31.0
363.23502	24.0
365.3038	71.0
381.25867	36.0
381.32016	21.0
382.26843	22.0
382.31918	21.0
383.18051	20.0
383.2757	202.0
384.18924	20.0
384.26526	19.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GYL
PEPMASS=383.315753
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=29.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -51.9947; sirius atomic difference: -3C, -1O; buddy atomic difference: -3C, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GYL
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GYL
SCANS=728
ADDUCT=[M+H]+
EXACTMASS=382.30845299
FORMULA=N/A
SPLASH=splash10-0a4s-5933000000-5e4f6d43f5e2a90578fa
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
77.03854	31.0
79.05284	300.0
81.06866	291.0
83.04488	52.0
83.08227	110.0
85.06185	33.0
91.05148	44.0
93.06841	201.0
94.07323	55.0
95.08488	439.0
97.06445	36.0
97.10297	86.0
98.06757	28.0
101.05816	47.0
103.03741	34.0
103.69407	43.0
105.06837	34.0
106.06968	20.0
107.08407	140.0
109.10068	233.0
111.08061	25.0
111.09695	26.0
113.01252	17.0
119.08501	26.0
120.06123	26.0
120.09106	30.0
121.09863	309.0
123.11559	138.0
126.0527	20.0
133.08228	18.0
133.10019	57.0
135.11586	243.0
137.13148	84.0
138.11913	20.0
139.08788	36.0
140.1122	25.0
143.07083	45.0
145.10109	53.0
147.11598	117.0
149.13022	249.0
150.13005	24.0
151.14839	132.0
152.15244	32.0
155.13785	42.0
157.10248	22.0
161.13464	107.0
163.15469	48.0
167.14078	17.0
171.13115	28.0
175.14575	70.0
177.16316	118.0
179.17973	54.0
189.16168	43.0
191.17587	99.0
192.18767	28.0
193.19023	25.0
205.19664	53.0
207.0504	31.0
207.1694	21.0
217.19939	95.0
219.21539	52.0
221.19231	17.0
222.19194	31.0
224.01511	23.0
231.20587	39.0
232.22034	38.0
233.17842	16.0
233.22444	90.0
236.24742	26.0
245.22391	19.0
247.23595	20.0
249.22002	25.0
251.23347	18.0
263.16904	17.0
287.2377	48.0
287.27295	313.0
288.27692	84.0
303.25943	23.0
305.28415	475.0
306.27609	25.0
321.19287	25.0
321.28995	28.0
323.28571	18.0
326.29526	21.0
329.28986	22.0
347.2926	62.0
348.26846	18.0
348.29825	50.0
365.21255	17.0
365.29666	36.0
366.3208	26.0
381.27353	38.0
381.33093	45.0
382.25558	24.0
382.33102	53.0
383.27747	123.0
383.33185	38.0
384.3808	30.0
387.2236	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GYM
PEPMASS=383.315817
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=29.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -51.9947; sirius atomic difference: -3C, -1O; buddy atomic difference: -3C, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GYM
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GYM
SCANS=729
ADDUCT=[M+H]+
EXACTMASS=382.30851706
FORMULA=N/A
SPLASH=splash10-0540-4947000000-24dfc527609a5ac4224a
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
79.05413	34.0
81.0687	235.0
91.05197	23.0
93.06934	53.0
95.0857	99.0
97.09904	51.0
103.03748	26.0
105.06954	36.0
107.04628	25.0
107.08475	48.0
109.09732	26.0
110.10397	22.0
111.07882	23.0
111.11768	61.0
119.08658	17.0
121.10043	81.0
123.11397	58.0
133.10063	56.0
135.11501	112.0
136.1198	16.0
137.12889	76.0
143.06821	28.0
147.11552	52.0
148.1201	21.0
151.14828	52.0
153.10693	17.0
161.12929	29.0
163.15273	37.0
164.49698	19.0
165.16667	24.0
177.16269	28.0
179.17348	24.0
185.12886	22.0
189.15466	24.0
191.17383	24.0
193.18707	20.0
205.19743	90.0
206.20576	37.0
219.21062	67.0
221.19011	58.0
245.22083	26.0
249.23822	38.0
259.23993	21.0
261.25571	16.0
273.21915	19.0
287.22403	23.0
287.26932	215.0
305.25784	45.0
305.28464	157.0
306.2525	21.0
306.27896	45.0
310.82056	20.0
323.29214	20.0
329.28506	37.0
338.34512	23.0
347.29861	31.0
363.69858	22.0
364.26505	16.0
365.30487	60.0
381.21939	22.0
381.27588	18.0
383.15201	26.0
383.20074	28.0
383.23413	32.0
383.27737	185.0
384.28699	43.0
385.26212	20.0
385.31998	30.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GYN
PEPMASS=383.31598
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=29.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -51.9945; sirius atomic difference: -3C, -1O; buddy atomic difference: -3C, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GYN
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GYN
SCANS=730
ADDUCT=[M+H]+
EXACTMASS=382.30868015
FORMULA=N/A
SPLASH=splash10-001s-4739000000-4bdf53b93933c26b1dd0
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
81.06592	66.0
82.07246	33.0
85.06416	19.0
87.04313	33.0
95.08401	115.0
97.10101	74.0
108.08441	52.0
109.10007	49.0
121.09897	143.0
122.10327	53.0
123.11777	43.0
135.11116	81.0
137.12917	16.0
146.10681	22.0
147.1158	19.0
163.1523	24.0
175.14496	59.0
177.15877	33.0
178.16219	21.0
187.91481	17.0
203.17253	18.0
205.19904	25.0
223.07146	21.0
248.15201	26.0
287.2067	31.0
287.2724	161.0
305.28082	25.0
306.29456	60.0
311.27603	29.0
329.2829	20.0
334.87711	33.0
338.30994	18.0
346.14346	21.0
347.29562	48.0
365.30692	32.0
366.28897	31.0
381.22046	24.0
381.31308	24.0
383.21454	38.0
383.27863	153.0
384.27448	73.0
385.36938	27.0
385.49829	39.0
385.94659	46.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GYO
PEPMASS=383.316024
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=29.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -51.9945; sirius atomic difference: -3C, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GYO
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GYO
SCANS=731
ADDUCT=[M+H]+
EXACTMASS=382.30872404
FORMULA=N/A
SPLASH=splash10-0a4s-3934000000-499f00c3ab3849037802
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
76.38141	30.0
79.0551	98.0
79.19614	37.0
81.03316	28.0
81.06941	558.0
81.69463	28.0
82.07244	63.0
82.52162	16.0
83.08633	292.0
85.10355	86.0
87.04823	21.0
87.25908	19.0
93.06989	189.0
94.07142	19.0
95.08547	648.0
97.06502	20.0
97.10104	166.0
99.08076	46.0
101.02332	28.0
101.15556	46.0
102.05809	16.0
105.03945	38.0
105.06854	39.0
107.08564	310.0
108.08887	31.0
109.10032	459.0
110.10462	53.0
111.0805	39.0
111.11707	113.0
113.05943	25.0
116.31107	17.0
119.08473	22.0
120.06525	31.0
120.08901	30.0
121.0994	333.0
122.10675	67.0
123.07956	23.0
123.11714	341.0
125.13287	52.0
127.11189	20.0
131.08466	17.0
133.1002	129.0
134.10529	37.0
135.11681	466.0
136.12352	55.0
137.13348	215.0
138.12582	28.0
143.05804	25.0
143.06932	34.0
144.08699	24.0
147.11473	261.0
149.13327	350.0
150.13676	85.0
151.14725	99.0
152.1458	45.0
153.12646	32.0
159.1187	44.0
160.09998	33.0
161.09517	25.0
161.13098	106.0
162.13535	21.0
162.44171	23.0
163.10541	30.0
163.14969	123.0
164.15289	25.0
165.16312	119.0
168.02841	20.0
173.10492	21.0
175.14653	144.0
177.16197	86.0
178.16772	18.0
179.17743	22.0
180.15131	19.0
187.12227	47.0
189.16362	62.0
191.15117	35.0
191.17726	202.0
192.18298	72.0
193.19304	19.0
195.18004	51.0
197.19028	48.0
203.17798	146.0
205.19582	220.0
206.19423	16.0
207.15529	16.0
207.17256	21.0
211.1534	27.0
213.15929	30.0
217.1958	123.0
218.20204	23.0
219.2083	82.0
220.21516	35.0
221.52777	20.0
227.10098	25.0
229.17336	19.0
231.21475	90.0
233.22575	43.0
234.22818	62.0
235.20732	35.0
241.16586	16.0
243.12881	31.0
245.19838	26.0
246.22606	28.0
247.2023	20.0
247.23772	66.0
251.24657	22.0
252.24805	27.0
259.23685	19.0
270.25159	17.0
279.02664	36.0
286.9715	37.0
287.27386	700.0
288.2453	17.0
288.2821	151.0
289.27716	21.0
291.34579	22.0
293.12949	37.0
299.20053	18.0
305.28397	625.0
306.2865	272.0
307.18307	18.0
307.22369	22.0
313.56631	38.0
319.30472	16.0
323.21414	23.0
323.29349	135.0
324.29736	53.0
328.79453	31.0
329.28482	37.0
335.29517	26.0
340.86734	22.0
347.29916	228.0
349.18704	18.0
349.31308	30.0
361.29492	34.0
364.21088	40.0
364.28809	20.0
365.23553	35.0
365.2995	244.0
366.09302	18.0
366.28247	22.0
366.31601	80.0
367.32797	17.0
368.35443	78.0
381.27792	54.0
381.31195	63.0
382.32483	20.0
382.38046	20.0
383.27908	141.0
384.23441	16.0
384.28564	20.0
385.21829	16.0
385.35687	264.0
386.24765	19.0
386.35938	110.0
387.2757	32.0
389.61441	19.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GYP
PEPMASS=383.316224
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=29.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -51.9943; sirius atomic difference: -3C, -1O; buddy atomic difference: -3C, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GYP
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GYP
SCANS=732
ADDUCT=[M+H]+
EXACTMASS=382.30892403
FORMULA=N/A
SPLASH=splash10-0a4i-4957000000-8a308e0c364f7520879f
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
79.0525	45.0
81.03255	31.0
81.06953	110.0
82.07246	34.0
83.08605	28.0
85.09721	34.0
91.0529	20.0
93.06919	100.0
95.08611	124.0
96.09177	25.0
97.09668	41.0
98.06824	24.0
101.05317	27.0
105.07	34.0
107.08495	111.0
109.09881	91.0
119.08428	23.0
121.10049	146.0
123.11641	53.0
124.11771	27.0
131.08537	40.0
133.10327	23.0
135.11652	69.0
137.1333	34.0
147.11853	39.0
147.56183	46.0
149.13034	30.0
153.12347	21.0
157.08504	23.0
161.13297	128.0
163.14807	32.0
166.11827	26.0
167.14056	20.0
175.14973	17.0
189.16492	32.0
190.17209	19.0
191.17987	43.0
199.15108	29.0
203.03122	28.0
203.18225	78.0
205.19753	147.0
209.19417	21.0
219.21628	38.0
233.19238	21.0
247.23703	18.0
251.24507	25.0
273.25455	18.0
287.27203	236.0
288.26495	32.0
304.30649	17.0
305.21298	32.0
305.28058	286.0
305.42154	28.0
306.23047	32.0
306.29175	39.0
312.27734	24.0
323.2919	24.0
329.28906	19.0
347.29852	39.0
348.2981	20.0
364.37436	19.0
365.30688	57.0
366.37143	16.0
368.31952	31.0
382.33426	43.0
383.19852	22.0
383.27786	155.0
384.23242	24.0
384.28751	25.0
385.35944	16.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GYQ
PEPMASS=383.316324
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=29.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -51.9942; sirius atomic difference: -3C, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GYQ
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GYQ
SCANS=733
ADDUCT=[M+H]+
EXACTMASS=382.30902352
FORMULA=N/A
SPLASH=splash10-0019-3937000000-a9c77854555adc489e7c
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
79.05299	36.0
81.07086	91.0
83.08653	45.0
84.04648	25.0
84.09229	23.0
91.05576	32.0
93.06864	45.0
95.08626	86.0
96.08961	25.0
97.09819	36.0
101.06003	20.0
107.08692	53.0
118.62235	23.0
119.08755	27.0
121.1027	168.0
123.11739	50.0
124.02802	33.0
127.11626	21.0
132.91644	26.0
133.10553	62.0
134.10268	28.0
135.1144	155.0
136.12036	35.0
137.13506	94.0
147.119	23.0
148.12106	60.0
149.13647	25.0
151.11211	26.0
163.14961	82.0
165.15781	25.0
165.41006	17.0
175.14682	27.0
177.16606	25.0
191.1825	45.0
193.15709	30.0
205.19804	18.0
229.187	37.0
231.21225	28.0
245.23601	34.0
249.16473	42.0
263.24683	84.0
287.22598	25.0
287.27621	219.0
305.25256	21.0
305.28473	152.0
306.29288	36.0
316.14258	26.0
321.22086	24.0
323.30179	35.0
324.71094	31.0
324.95016	24.0
326.328	24.0
329.28317	29.0
347.28992	62.0
365.30984	29.0
381.26108	54.0
381.34326	18.0
382.35483	42.0
382.40082	18.0
383.27676	182.0
383.33798	21.0
384.2774	60.0
385.25363	29.0
385.285	24.0
385.86444	28.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GYR
PEPMASS=383.316402
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=29.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -51.9941; sirius atomic difference: -3C, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GYR
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GYR
SCANS=734
ADDUCT=[M+H]+
EXACTMASS=382.30910218
FORMULA=N/A
SPLASH=splash10-0012-3935000000-88634b4ebaeb35c1b6cf
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
79.05154	54.0
80.05707	60.0
81.06992	178.0
83.08553	71.0
84.08822	21.0
85.09751	54.0
91.05342	29.0
93.06921	151.0
95.08554	310.0
97.10002	57.0
105.03706	28.0
105.06534	40.0
106.07436	35.0
107.0854	32.0
109.09978	100.0
110.10262	37.0
111.11572	50.0
117.05694	33.0
119.08475	64.0
121.09883	132.0
122.10094	26.0
123.11651	120.0
124.12003	26.0
125.00636	16.0
131.08484	29.0
133.10161	36.0
135.11844	181.0
136.10757	21.0
136.1244	32.0
137.00026	21.0
137.127	36.0
138.1404	31.0
142.15913	28.0
143.01109	23.0
147.11711	133.0
149.133	160.0
151.14749	139.0
152.14333	30.0
153.12556	22.0
157.08702	23.0
161.13434	23.0
162.13528	21.0
163.15054	105.0
175.1028	29.0
175.14819	97.0
176.15642	16.0
178.16451	27.0
179.10747	28.0
179.14786	28.0
180.18486	25.0
189.16631	48.0
190.1637	28.0
191.18169	100.0
198.02522	19.0
205.16885	23.0
205.19368	57.0
217.20038	25.0
221.186	18.0
231.22194	31.0
233.18246	22.0
233.22821	18.0
241.17709	28.0
249.21652	20.0
254.18361	22.0
261.26962	17.0
263.20395	30.0
265.25565	20.0
266.28549	20.0
278.21414	29.0
279.28137	35.0
284.24619	27.0
286.34476	18.0
287.27606	268.0
287.43878	17.0
287.47064	30.0
288.27402	99.0
298.32004	25.0
305.24524	33.0
305.28241	169.0
306.28436	62.0
307.32703	37.0
323.29248	92.0
329.28461	32.0
337.09821	28.0
337.32114	18.0
339.22476	29.0
347.29639	35.0
348.30725	24.0
365.30847	118.0
367.25848	16.0
381.32916	50.0
382.24829	24.0
382.28909	24.0
382.33395	38.0
383.27695	300.0
383.31937	28.0
383.36658	17.0
384.17603	23.0
384.2811	22.0
384.34161	24.0
385.24133	39.0
385.29749	32.0
474.27606	21.0
607.70599	22.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GYS
PEPMASS=383.317678
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=38.3333
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -51.9928; sirius atomic difference: -3C, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GYS
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GYS
SCANS=735
ADDUCT=[M+H]+
EXACTMASS=382.310377821263
FORMULA=N/A
SPLASH=splash10-00l2-9604000000-01510b46f27e19f2e7a4
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
53.03914	5061.8
53.81014	2772.0
55.01838	4002.0
55.05233	3227.8
55.05482	44428.2
57.03406	13930.2
57.07047	46577.1
59.04964	5262.1
60.57065	2106.6
67.05106	3763.1
67.05467	81116.7
68.27346	10068.1
69.0703	82421.3
69.41273	2721.7
71.04954	10504.5
71.08594	28962.4
78.4954	2502.8
79.05037	3568.2
79.05463	39409.1
80.06236	2306.2
81.03325	2857.0
81.07034	109709.6
81.07522	5781.3
83.04941	9049.5
83.08593	67465.7
85.06518	22945.7
85.10159	8804.8
87.08118	2871.2
91.05481	19410.2
93.07045	63897.3
95.04976	5393.2
95.08611	116631.0
97.06546	21804.3
97.1018	56104.7
99.04462	4375.3
99.08094	12026.4
101.06116	2640.8
105.07047	16819.6
106.55628	2605.4
107.08609	54372.5
109.06532	6021.2
109.10169	74175.2
111.04453	5885.2
111.081	9014.9
111.1175	20810.2
113.06047	3031.4
113.0964	5222.5
117.06981	2915.4
119.08615	17564.4
121.10174	80324.8
123.08126	7729.3
123.11739	27360.9
125.09647	9289.3
125.13316	5729.1
129.09206	3838.5
131.08638	5913.3
133.10184	22339.3
135.10773	4302.3
135.11746	62547.6
137.09673	13438.9
137.12416	2473.8
137.13329	15089.9
139.11247	8633.1
143.08667	3887.0
145.10197	6208.1
147.11797	20081.2
149.13333	26696.6
151.11261	9575.6
151.14931	7344.3
153.12807	5539.0
157.12234	2571.0
159.11789	4918.0
161.09644	2811.1
161.13345	15025.8
163.14896	13530.0
165.12849	7489.2
167.1433	4134.3
175.1487	14592.3
177.16431	7047.9
181.16051	3663.4
189.16493	10276.1
191.18056	6403.0
193.15935	6773.3
201.16696	3183.2
203.18036	4445.6
205.19676	3638.4
207.02927	2870.3
207.17477	5472.5
221.19096	3144.1
223.20671	3819.3
231.21225	6286.0
235.20735	3085.0
260.08005	2465.6
263.23782	7156.5
267.26996	2917.6
273.25665	4943.9
274.7948	2812.2
277.21854	3321.8
287.27466	4128.3
291.2341	4474.3
297.25967	3598.7
301.25699	4611.3
301.29095	10559.6
305.25287	3052.8
305.28479	14562.1
311.27661	3946.7
315.27017	5435.3
319.26736	4876.3
319.30154	13150.3
323.29602	45060.4
329.28674	22666.4
333.28094	59653.0
347.29684	85264.8
351.29135	97109.0
365.30515	5077.9
383.27969	3695.9
383.31808	33310.3
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GYT
PEPMASS=383.31662
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=29.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -51.9939; sirius atomic difference: -3C, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GYT
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GYT
SCANS=736
ADDUCT=[M+H]+
EXACTMASS=382.3093204
FORMULA=N/A
SPLASH=splash10-0a59-4936000000-b9be75e2262ce4101f74
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
79.05349	45.0
81.07009	226.0
83.05053	33.0
83.08684	26.0
89.06466	50.0
91.05569	54.0
93.07036	93.0
95.08707	207.0
97.06471	42.0
97.10374	78.0
103.03891	28.0
105.07325	28.0
106.07004	25.0
107.0862	17.0
109.10146	147.0
110.96991	19.0
111.08916	36.0
111.11747	53.0
117.15205	17.0
119.08665	114.0
121.10233	144.0
122.10397	22.0
122.98137	23.0
123.11891	116.0
124.12234	32.0
125.09575	30.0
129.05557	20.0
131.08124	16.0
135.11726	116.0
136.11694	50.0
137.13142	55.0
147.1162	31.0
149.13139	46.0
150.13806	20.0
151.11018	24.0
151.14319	27.0
161.13318	143.0
163.14954	31.0
164.15543	22.0
165.16438	68.0
170.14917	26.0
174.11671	32.0
175.14999	44.0
176.16034	21.0
177.15559	18.0
179.14468	19.0
179.17928	17.0
188.12939	33.0
191.17937	139.0
203.18187	19.0
205.19783	82.0
207.20975	30.0
219.20702	41.0
221.18414	17.0
223.16023	24.0
235.20084	19.0
261.25958	52.0
267.28662	35.0
285.3306	19.0
287.27527	242.0
287.67377	23.0
288.27664	61.0
289.27957	25.0
298.29468	50.0
303.26724	24.0
303.35217	36.0
305.28165	361.0
306.29077	123.0
323.29877	108.0
324.20032	19.0
324.2662	23.0
324.30371	28.0
327.15417	22.0
329.28845	20.0
340.12625	16.0
347.28912	42.0
354.27133	39.0
365.30429	114.0
366.25769	26.0
366.32053	80.0
381.21939	35.0
381.27261	25.0
381.30191	49.0
383.24292	53.0
383.27682	140.0
383.35867	24.0
385.34021	17.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GYU
PEPMASS=383.316847
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=38.3333
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -51.9937; sirius atomic difference: -3C, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GYU
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GYU
SCANS=737
ADDUCT=[M+H]+
EXACTMASS=382.309547223854
FORMULA=N/A
SPLASH=splash10-0159-9814000000-68f9a10644a458e0e6c1
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
51.48936	1895.5
55.01826	3806.2
55.05471	24592.1
57.03385	8241.5
57.07032	27945.1
60.23294	2178.9
67.0545	44292.2
68.50129	5772.7
68.50452	4401.6
69.07014	50229.2
71.0492	10600.7
71.08585	11885.4
79.05434	18515.9
81.03357	2102.9
81.07009	82378.3
83.04937	4191.2
83.08576	38538.4
85.06496	17569.4
85.1014	8050.5
88.36445	2301.6
91.05435	11047.4
93.0703	37806.4
95.04975	3510.7
95.08585	92668.6
97.06525	9836.7
97.10162	25529.0
99.08096	9305.0
105.07032	11374.4
107.0859	32954.4
109.06479	4283.0
109.10145	54477.7
111.0806	9328.7
111.11708	12305.3
113.09676	3462.3
119.08578	15701.8
121.06456	2724.5
121.10148	46565.4
123.08044	4629.9
123.11696	26376.5
125.09641	4448.5
125.13289	2598.3
127.11235	5558.5
131.08607	8296.0
133.10138	22250.2
135.11708	38918.2
137.09642	8549.5
137.13286	9852.3
139.112	7749.5
145.10201	6693.3
147.1172	14858.9
149.13321	29999.1
151.11234	7532.3
151.1487	6237.7
153.12759	5085.7
157.10175	3817.0
159.1174	6201.8
161.13322	7083.9
163.11191	3731.7
163.14867	15816.2
165.12794	4312.9
167.14331	5155.4
171.11688	3610.2
173.13329	5394.0
175.14864	6520.2
177.16388	10520.8
179.14346	6636.5
181.15871	2745.4
185.13338	2485.8
187.14902	4246.7
189.16502	4134.3
191.17993	9960.9
193.15939	2337.8
199.14891	5513.8
201.16431	4152.4
203.17966	4139.9
205.19638	3732.7
207.17555	3406.6
209.1541	2675.1
217.19603	4225.5
221.15182	2394.0
221.19098	4098.2
233.22658	2588.1
237.1857	3611.9
249.18582	2893.2
253.19543	4479.0
263.20047	2810.4
273.25821	3651.0
283.24368	4668.7
287.27509	7096.1
291.23575	2305.0
291.26929	11885.2
297.72375	2500.9
301.25409	17580.2
305.25122	2567.6
305.28427	8993.3
315.26859	5957.7
319.22653	4766.2
319.26453	94235.0
319.29919	6500.3
323.29544	2750.4
329.28821	2302.6
333.24432	3551.4
333.28006	27043.0
337.27341	2592.9
337.31204	9435.6
347.29636	17166.8
351.29031	14753.9
363.00668	2517.3
365.30499	14631.1
383.21536	10987.3
383.32205	3632.4
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GYV
PEPMASS=383.316884
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=29.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -51.9936; sirius atomic difference: -3C, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GYV
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GYV
SCANS=738
ADDUCT=[M+H]+
EXACTMASS=382.30958389
FORMULA=N/A
SPLASH=splash10-052s-4934000000-a4714f86ca31982698d2
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
79.0526	55.0
81.06944	244.0
82.07471	33.0
83.08479	20.0
85.06425	33.0
85.10548	56.0
87.0423	51.0
91.05548	23.0
93.07035	215.0
95.08463	407.0
96.09048	45.0
101.05598	26.0
103.03711	26.0
105.07031	26.0
107.08536	82.0
109.10003	136.0
111.11443	82.0
119.08062	34.0
120.09267	39.0
121.09817	79.0
122.10442	27.0
123.11587	193.0
127.04918	24.0
133.10072	93.0
134.10429	70.0
135.11475	205.0
137.13429	99.0
138.30722	18.0
139.10915	16.0
143.0537	33.0
145.10666	31.0
145.18951	43.0
147.11841	92.0
148.12445	62.0
149.1319	223.0
151.12859	24.0
151.14528	21.0
152.15573	30.0
153.13069	25.0
160.78441	38.0
161.10393	25.0
161.13293	119.0
161.40796	40.0
164.15221	27.0
165.15573	23.0
166.0909	28.0
166.16266	18.0
169.16168	22.0
175.12503	29.0
175.14702	126.0
177.16296	42.0
183.21468	45.0
189.16977	33.0
190.16898	43.0
191.17984	72.0
195.11815	26.0
219.20076	24.0
221.19151	24.0
231.20863	58.0
233.22556	49.0
234.81894	22.0
235.20749	49.0
237.21632	18.0
245.22562	39.0
247.24573	53.0
249.25916	25.0
252.24078	26.0
260.22961	27.0
262.26468	26.0
287.10617	18.0
287.27225	434.0
288.27692	60.0
305.24988	22.0
305.28369	392.0
306.25824	26.0
306.28662	108.0
307.28802	57.0
319.19977	19.0
321.20392	24.0
323.30777	34.0
329.27939	23.0
347.29205	108.0
347.33179	20.0
348.29709	74.0
365.30444	66.0
368.27759	20.0
381.22592	30.0
381.33319	48.0
382.33258	47.0
383.27277	110.0
383.36667	24.0
383.44217	25.0
384.20346	20.0
384.27698	25.0
384.33069	17.0
384.4487	42.0
385.19067	32.0
386.28604	17.0
386.42065	16.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GYW
PEPMASS=383.316933
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=29.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -51.9936; sirius atomic difference: -4C, 2N, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GYW
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GYW
SCANS=739
ADDUCT=[M+H]+
EXACTMASS=382.3096326
FORMULA=N/A
SPLASH=splash10-0a59-3926000000-606b14730d9f6fdce9a4
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
79.05414	28.0
81.07157	114.0
82.8194	38.0
83.08451	20.0
84.09172	46.0
85.10271	28.0
93.06955	82.0
95.08546	44.0
97.09853	48.0
98.91734	18.0
100.07358	32.0
101.07874	26.0
105.06756	48.0
105.40305	16.0
107.08512	55.0
109.06265	17.0
109.10162	75.0
111.04278	37.0
111.11947	74.0
118.08791	37.0
119.0823	26.0
121.10268	52.0
123.11771	22.0
135.11797	21.0
137.13458	44.0
145.04303	28.0
145.10365	25.0
147.11903	56.0
149.10379	28.0
149.13229	21.0
151.14528	18.0
152.15358	20.0
159.11545	22.0
161.1367	52.0
163.15157	35.0
166.17123	27.0
168.07404	25.0
169.15674	35.0
175.15202	26.0
181.1508	24.0
189.16226	45.0
192.16809	17.0
195.13327	24.0
197.14923	30.0
205.19171	45.0
245.22476	40.0
261.26825	20.0
270.05109	29.0
277.2514	31.0
287.27081	121.0
288.27463	20.0
291.20404	33.0
305.28326	180.0
306.28897	30.0
329.2868	32.0
337.32077	29.0
338.34204	22.0
338.36685	36.0
340.27972	18.0
341.29532	23.0
347.28775	21.0
365.23041	28.0
365.30722	74.0
366.30838	16.0
381.1879	39.0
381.26382	29.0
381.33438	49.0
383.24161	36.0
383.27844	58.0
383.32535	22.0
383.7211	21.0
385.25058	27.0
385.38193	27.0
386.38379	31.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GYX
PEPMASS=383.330231
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -51.9803; sirius atomic difference: -8C, -8H, 6B, 2N, -4O, 1Si; buddy atomic difference: 1C, -4O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GYX
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GYX
SCANS=740
ADDUCT=[M+H]+
EXACTMASS=382.32293071289104
FORMULA=N/A
SPLASH=splash10-00o0-0239000000-fd08152562413522cfc6
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap Velos
IONIZATION=ESI
CHROMATOGRAPHY=LC
79.09001	6.8
81.11754	63.7
83.15163	13.0
93.43266	3.0
95.12582	36.9
97.27298	36.2
105.12047	37.8
107.00846	27.7
109.07822	45.3
111.06979	11.4
112.08597	10.0
113.13132	38.3
115.14769	3.9
117.23634	8.9
119.11414	20.4
121.22354	14.7
123.09209	44.1
124.03557	6.0
125.12727	6.6
127.29993	4.8
128.95465	9.5
131.13278	25.4
132.22218	11.9
133.14523	17.9
135.16547	43.9
136.99228	27.6
137.72351	7.2
139.2395	5.4
143.07132	15.7
145.08615	24.4
147.0755	37.3
149.13254	19.5
151.29218	16.1
154.32635	11.3
155.18097	15.7
157.04025	82.4
159.18057	21.3
161.34792	4.6
163.1752	52.0
164.11995	13.5
164.99911	32.4
166.06339	4.6
166.82382	4.8
170.16409	5.4
173.29001	10.1
175.0127	65.6
177.18434	41.2
178.24966	7.5
179.85486	18.4
181.02014	12.3
183.22009	8.1
184.21457	5.0
185.22083	7.0
187.09021	26.1
189.22955	9.5
191.27371	21.9
193.29846	14.0
195.34933	14.3
196.33722	11.9
197.14951	34.2
199.2366	40.6
201.21771	12.0
203.09015	16.5
205.0134	10.8
209.17047	13.8
210.00876	6.7
211.21146	58.3
213.15021	74.6
219.27689	29.4
221.1351	17.7
222.229	11.9
223.16595	28.9
225.22537	28.3
226.29861	9.4
227.30634	44.0
229.25568	64.9
231.41272	13.4
233.24414	13.2
234.67801	8.7
237.26306	12.5
239.28064	43.7
240.13721	2.7
241.02863	11.2
243.17865	32.1
245.22919	15.3
247.06195	113.1
247.86163	7.4
249.38751	15.0
251.13785	15.0
252.16803	17.6
253.28891	29.0
254.70621	16.2
257.36063	25.4
259.23767	37.2
263.22119	25.8
265.41989	6.6
267.37265	46.4
268.013	22.3
269.09915	10.8
271.17303	120.8
278.00906	5.5
279.34082	6.6
281.15088	63.9
283.46445	21.6
285.33987	8.8
287.30267	10.4
290.29837	12.0
293.00797	17.8
295.27899	97.1
296.30157	37.9
297.42615	72.8
298.17581	37.6
299.10672	35.8
301.25751	421.5
302.25186	17.1
303.29343	42.2
305.29364	16.6
305.92056	9.6
307.24265	4.4
309.2988	49.6
311.35028	10.1
313.25925	3.3
314.26141	18.0
315.17465	9.3
317.34653	8.2
321.37158	16.6
322.62988	16.1
323.29654	240.0
324.28616	124.3
325.38016	136.9
327.10077	632.1
328.11783	49.2
329.28165	24.2
330.08969	7.1
333.19836	11.7
337.34225	17.9
339.21793	51.8
340.10138	8.7
341.18439	7.5
347.29288	50.5
349.40878	9.8
350.10858	12.9
351.41516	4.2
352.34909	8.0
355.39975	79.4
356.25772	21.4
357.2735	16.2
365.3118	1031.9
366.22931	92.5
367.01413	18.1
382.41068	209.2
383.32767	893.7
384.34253	24.4
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GYY
PEPMASS=383.331451
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -51.979; sirius atomic difference: 1C, -4O; buddy atomic difference: 1C, -4O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GYY
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GYY
SCANS=741
ADDUCT=[M+H]+
EXACTMASS=382.324151416016
FORMULA=N/A
SPLASH=splash10-05o0-3942000000-61e08c1b70d9ac0c5398
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
41.03802	200.5
43.01735	214.4
43.05391	125.7
43.10357	12.0
46.0644	218.6
55.05502	268.5
55.23951	7.3
57.06954	943.0
57.09721	17.3
57.80991	52.2
58.96191	38.8
62.95206	148.2
67.05538	216.1
67.29586	64.4
67.38476	19.6
69.06995	1241.1
69.09856	52.3
70.0742	157.5
71.04909	515.5
71.08239	16.0
78.0415	139.7
79.05378	581.3
79.08286	17.4
81.07	1707.4
81.19353	24.1
81.28129	24.0
81.32832	21.2
83.08572	922.1
83.12654	7.4
84.00711	58.6
85.0266	175.5
85.05491	9.1
85.10085	264.6
91.0534	496.8
91.09167	15.1
93.06925	567.1
93.23488	20.2
93.62173	9.3
94.07011	60.6
95.04833	160.4
95.0654	239.4
95.0856	3330.8
95.12862	61.1
96.08746	73.5
97.06727	214.0
97.10019	396.1
97.13926	6.6
101.00975	148.3
105.07019	457.3
105.17599	43.3
105.2081	6.0
106.07066	84.9
107.04657	99.3
107.08462	1909.4
107.14307	8.0
107.34854	17.8
108.08824	24.0
109.06474	149.8
109.07801	66.3
109.10045	3410.5
109.24207	18.5
109.51561	20.4
109.98846	24.5
111.08081	105.5
111.11493	198.4
111.44743	18.6
114.97744	117.6
115.05252	105.8
117.06746	72.8
119.08535	1686.8
119.13082	15.1
121.06274	239.0
121.10104	2198.4
121.16247	12.0
121.25053	26.1
121.28499	23.0
121.32716	26.3
121.48807	22.7
121.6376	21.3
122.10345	88.7
122.34941	30.5
123.116	1274.8
123.17027	12.3
124.11315	101.1
125.09588	286.1
125.13101	203.8
125.18398	5.1
125.31966	9.4
126.98409	23.2
127.0718	126.6
128.10738	155.2
128.1483	8.1
129.0873	18.6
131.08583	755.9
132.34152	29.7
133.10034	2105.6
133.14687	24.0
133.56451	6.1
134.10028	149.0
135.08087	180.9
135.11516	1153.3
135.16972	5.5
137.09438	617.4
137.13124	525.4
139.11162	74.2
141.07013	24.4
141.09039	77.2
143.08183	211.2
143.1037	50.7
145.10052	413.6
145.32658	13.0
146.10283	73.9
146.13324	5.1
147.11595	708.9
147.17334	5.0
147.34647	50.3
147.43425	11.2
148.12015	41.9
149.13113	524.1
149.18018	7.2
149.55818	24.2
150.13458	155.6
151.11499	72.2
151.14766	72.1
153.12706	78.7
157.09607	174.0
158.02403	19.1
159.11656	1659.8
159.62697	11.1
159.93036	62.8
160.11465	113.5
161.13161	1177.7
161.17145	33.5
161.30603	10.5
161.67514	21.6
162.13321	89.1
162.46133	15.1
163.11093	63.9
163.14821	205.0
163.28609	11.2
163.44736	66.6
165.06387	57.6
165.16298	62.7
168.08435	53.6
169.06067	31.9
169.84676	34.0
171.08145	140.4
171.11569	292.7
173.13252	491.8
173.87256	7.0
175.14702	1255.5
175.51344	20.0
175.92868	76.4
176.15041	91.0
177.12239	48.8
177.16222	657.8
178.16193	94.5
179.142	142.9
183.11423	19.4
183.47534	49.7
185.07684	103.2
185.13322	160.7
185.15002	121.9
187.1494	838.0
187.21068	15.1
187.40654	35.1
189.1259	314.5
189.16306	1021.4
191.02696	14.2
191.14079	77.9
191.1781	314.1
191.35867	21.0
192.28354	29.5
193.12674	156.0
195.17667	129.2
197.13277	135.5
197.79398	56.9
198.19983	16.7
199.14909	266.0
199.46692	12.0
199.62657	5.5
201.12721	25.2
201.16365	536.6
202.16335	75.7
203.14204	303.0
203.17862	142.6
203.21078	12.1
205.16135	16.2
206.15785	183.1
210.14615	15.0
211.14815	679.9
213.09344	193.4
213.16197	450.0
214.17159	36.5
215.10533	64.0
215.17915	446.1
217.15262	48.8
217.19409	743.6
218.19183	12.2
219.14427	147.7
223.14064	25.6
225.1626	378.9
227.17908	471.3
229.15778	2073.7
229.19513	255.9
229.85524	48.4
230.57283	23.3
231.17154	345.5
231.20499	184.6
231.43437	6.0
235.88216	31.4
237.17844	77.2
239.18677	126.7
241.18668	189.5
241.39561	7.3
241.89838	37.0
243.17218	162.9
243.21123	580.0
244.21107	222.5
245.2258	682.1
245.28754	9.8
247.14055	62.2
247.24414	189.0
251.18108	220.1
253.19833	292.0
253.24841	6.4
254.05704	11.9
254.18732	45.5
255.21277	634.0
255.2533	38.6
255.28134	9.0
256.21426	27.7
257.06427	56.3
257.15106	20.4
257.22552	1682.3
257.56387	28.0
257.75574	15.4
258.03714	13.3
258.19403	112.0
258.2301	267.7
259.20166	217.6
259.23788	191.0
259.59467	16.0
263.23672	100.4
265.14136	120.9
267.2312	183.3
267.27582	14.6
268.20984	100.2
269.19678	136.1
269.22711	173.4
269.34705	10.7
270.19412	90.8
271.20682	106.3
271.24106	407.1
272.21204	38.9
273.18475	40.4
273.21454	125.2
280.21616	119.3
281.12073	143.9
281.22266	145.0
282.76505	28.7
283.2439	507.8
283.3071	12.1
285.25726	75.4
287.23749	251.0
287.39828	34.5
287.96384	51.3
288.35605	115.0
291.20786	112.3
294.3074	137.2
295.23892	206.3
295.29135	13.2
297.25409	135.6
299.20053	46.1
299.23795	91.1
301.21445	129.9
301.25705	96.2
309.21405	35.4
309.2554	66.2
310.27225	39.6
311.3335	21.2
319.18741	18.3
323.27124	58.7
323.8078	13.1
325.28204	114.1
329.28076	91.7
333.28574	42.8
335.19519	5.1
337.16217	13.4
338.28867	19.8
339.19189	131.8
339.23105	27.4
339.2952	112.1
339.97461	46.6
341.27713	61.2
343.12396	68.3
347.29138	81.0
351.29022	67.6
352.3089	55.4
353.11572	62.3
355.29495	69.0
365.15518	45.1
365.26956	102.6
365.31927	2172.9
365.62762	70.0
366.03406	22.4
366.32245	325.4
366.63336	23.3
366.73874	34.0
369.58124	16.2
381.19675	9.0
383.16129	145.6
383.25189	79.4
383.28403	209.1
383.33029	3437.9
383.6322	24.1
383.73889	12.8
384.18323	11.2
384.33344	45.1
384.52475	11.6
422.93796	117.1
422.98019	10.0
425.13684	47.1
425.21405	107.2
463.16391	14.0
553.48328	14.0
623.27167	8.0
831.09961	36.2
871.07922	5.1
1041.38721	11.2
1075.96497	51.2
1090.33997	27.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GYZ
PEPMASS=383.35379
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -51.9567; buddy atomic difference: -2C, 4H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GYZ
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GYZ
SCANS=742
ADDUCT=[M+H]+
EXACTMASS=382.346490283203
FORMULA=N/A
SPLASH=splash10-05fr-0039000000-9b8e8e5770f2fe283ebc
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap Velos
IONIZATION=ESI
CHROMATOGRAPHY=LC
72.9186	19.8
87.31401	6.2
109.17876	3.2
127.12766	18.5
129.14116	8.5
149.16774	8.4
172.86461	3.3
178.09087	12.0
183.35609	5.0
203.22809	6.2
204.28595	7.8
209.34003	7.1
211.16147	10.6
213.09747	6.6
214.13589	5.2
215.13675	21.3
225.00082	6.8
231.03128	9.4
238.16779	5.2
239.21158	13.3
241.2865	13.2
245.10883	10.3
247.0401	2.0
251.25427	4.0
252.28372	9.5
253.22299	13.7
255.26233	88.7
256.03094	9.3
259.09714	9.8
265.13022	18.7
267.27484	32.5
269.32611	37.7
270.13425	16.4
271.26697	67.8
277.43503	7.9
279.35614	6.1
281.25162	27.7
283.52411	3.1
286.41028	3.1
295.27216	23.4
297.297	4.9
298.29788	6.2
299.28143	26.7
302.29977	38.1
303.51468	5.8
309.27399	40.9
310.354	13.6
311.19632	6.6
312.28177	2.9
318.7197	8.3
320.29883	33.6
321.42639	39.9
323.21622	252.7
324.40009	14.9
325.38254	52.2
326.27603	56.2
327.3996	24.1
328.439	27.0
329.2811	12.8
337.39954	5.3
338.4151	9.1
339.49493	102.8
340.42285	23.6
341.19431	21.3
342.34613	4.8
347.29373	40.0
348.56937	14.3
351.43234	17.7
353.41641	42.0
355.35971	141.3
356.2608	56.0
365.30142	117.5
366.35669	38.4
367.66562	21.4
373.77206	18.6
382.46637	34.0
383.6879	7.3
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GZ0
PEPMASS=383.352051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=38.3333
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -51.9584; sirius atomic difference: -2C, 4H, -2O; buddy atomic difference: -2C, 4H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GZ0
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GZ0
SCANS=743
ADDUCT=[M+H]+
EXACTMASS=382.34475078125
FORMULA=N/A
SPLASH=splash10-0apj-9401000000-6cca9768539b9ec49a26
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
55.0181	3614.8
55.05199	3571.6
55.05453	52831.0
57.03369	7439.1
57.07015	120994.5
67.05433	65231.6
69.06994	126615.6
71.04915	9887.3
71.08558	58383.7
79.05409	17748.6
79.89574	2158.6
81.06985	105898.9
83.04917	5300.8
83.0855	115104.7
85.06482	35515.7
85.10126	28047.4
89.05984	2582.9
91.05421	11159.7
93.07011	27125.2
95.04935	3177.4
95.08562	124252.8
97.065	11348.4
97.10128	114873.3
99.04434	3199.9
99.08047	15663.1
105.06979	10242.0
107.08556	25165.2
109.0648	4007.6
109.10114	79432.7
111.08047	8616.7
111.11674	52128.0
113.05936	5473.3
113.09605	11015.6
115.07539	3370.3
119.08551	10266.2
121.1011	41709.1
123.08031	7527.1
123.11678	34991.7
125.09608	8848.2
125.13269	14795.6
127.11156	10629.5
129.09061	3049.0
131.08575	4529.5
133.1012	17566.2
135.11691	33477.8
137.09604	7235.7
137.1324	19170.6
139.11194	8295.9
139.14807	4551.9
141.09076	3241.2
141.1272	6314.3
145.10149	2976.1
147.11765	11273.0
149.13275	19123.0
151.11171	7493.1
151.14857	10995.7
153.12747	5125.6
155.10733	2729.9
157.12201	2417.4
161.1329	10881.7
163.14854	13805.9
165.12758	7092.5
165.16394	4975.4
167.14297	5730.4
169.15976	2290.7
171.13763	2793.8
175.1483	8706.8
177.16333	4985.6
179.1434	4682.0
179.17944	3130.7
183.17436	2640.8
189.16391	7455.3
191.17966	5699.0
193.15918	4446.1
195.17441	4723.8
197.15369	2230.9
203.18088	3396.8
207.17523	4560.4
217.19586	5060.4
221.19029	2900.3
225.18567	2377.1
231.21223	2696.3
233.22775	3311.5
235.20659	4453.6
245.22714	3107.1
247.24226	5285.0
249.22157	4996.8
263.23679	4017.8
273.25565	3718.5
291.26877	3197.4
305.28424	3419.8
319.26788	2647.8
319.3006	5474.3
319.33698	5611.0
329.28384	5517.0
329.32089	8631.9
333.27805	6178.7
337.34482	5097.7
347.29419	28533.9
347.33203	19852.5
351.28909	6727.6
365.34125	5924.9
383.20181	3267.1
383.31476	16857.4
383.44455	6303.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GZ1
PEPMASS=383.37
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -51.9405; sirius atomic difference: -3C, 4H, 2N, -3O; buddy atomic difference: 2C, 4H); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GZ1
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GZ1
SCANS=744
ADDUCT=[M+H]+
EXACTMASS=382.3627
FORMULA=N/A
SPLASH=splash10-001j-5913000000-dc23b77dcb3c90f0617c
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
55.05476	20974.3
55.05701	1540.5
57.03407	5974.0
57.0704	56310.5
58.07389	2134.6
59.04961	10547.3
67.05465	41018.6
68.05799	1707.8
69.07022	60140.8
70.07359	2262.1
71.04958	9042.9
71.08585	62558.6
72.08923	2453.7
79.05433	14153.4
81.07008	128714.0
82.07365	5404.4
83.04951	6118.0
83.08569	77109.4
84.08895	2712.4
85.0285	1400.0
85.06505	10002.3
85.10134	35281.0
86.72875	1376.0
87.04417	30657.9
88.04753	6396.8
90.71134	1431.3
91.05425	11342.9
93.06994	46361.1
94.07321	2106.6
95.0491	10757.8
95.08559	150362.8
96.08906	7176.3
97.06472	13708.1
97.1012	75586.3
98.10471	3387.5
99.04415	1880.1
99.0806	7025.2
100.07576	2290.5
102.09303	1426.0
105.06995	22799.5
107.08556	55782.8
107.0924	2772.5
108.08904	2961.1
109.06526	8909.2
109.10125	132489.0
110.09774	1373.3
110.10471	9406.3
111.04425	3029.1
111.08076	7355.5
111.11688	43316.0
112.12068	1489.9
113.06007	2324.0
113.09622	6626.9
117.07005	1701.0
117.09113	2227.8
119.0856	36199.2
121.0649	2743.1
121.1012	72933.5
122.10474	2596.1
123.08073	7284.3
123.11689	59300.1
124.12029	2170.9
125.09641	6989.7
125.13244	16028.5
127.0752	3241.3
127.11213	6007.6
128.10684	1388.2
131.08578	5505.6
133.08577	1564.8
133.10115	52181.9
134.10478	3393.5
135.0808	1925.9
135.11682	103419.9
136.12042	5402.4
137.09648	8123.4
137.13249	28769.3
139.07558	5915.0
139.11163	3536.6
141.09114	2249.2
141.12712	2857.4
143.08556	2132.7
145.04326	1862.1
145.10107	18794.0
146.10498	1727.6
147.08133	2175.0
147.1169	123239.3
148.12038	5725.2
149.02556	1563.7
149.09673	6514.1
149.13261	60111.1
150.13611	2881.2
151.11227	3375.7
151.1483	15459.3
153.0919	1908.8
153.12732	2958.3
157.10159	7693.2
159.11702	17629.9
160.12016	1378.1
161.09688	2857.4
161.13268	106558.8
162.13629	8414.1
163.14819	29247.5
165.09103	3613.1
165.12724	3133.8
165.16399	17251.4
166.16745	1550.9
167.10817	1702.5
167.14406	1888.5
171.11758	3536.3
173.13243	14284.2
175.11252	6048.0
175.14819	56971.2
176.15201	3480.1
177.12794	3259.3
177.16367	16556.8
179.10725	2976.4
179.17993	9380.3
179.19414	1509.7
185.13274	6761.6
187.11197	2289.5
187.14879	12534.0
189.12781	6222.0
189.16377	33564.5
190.16785	2106.9
191.17958	11281.0
193.12309	2115.1
193.15828	2064.7
193.19551	7446.8
197.18988	2272.6
199.14778	5193.9
201.12878	1869.1
201.16313	16583.4
203.14334	1640.8
203.17961	27902.7
204.18321	1943.7
205.19678	3377.5
207.13829	5657.7
207.21172	7566.1
211.20581	1761.4
215.14471	1480.7
215.17947	27769.9
217.16026	1943.4
217.19569	17628.6
219.2115	9779.9
221.15456	6173.4
221.22787	2968.6
227.17912	1683.3
229.19559	16990.3
231.17538	1867.4
231.21176	3035.0
233.22664	10310.9
235.24248	1776.1
241.19662	1871.4
243.21085	24735.7
243.23274	1665.5
245.22672	2811.0
247.2424	12718.4
249.22157	2813.2
250.22786	1644.8
257.22626	18176.2
259.20746	2213.7
259.24271	6127.8
261.25836	7019.1
263.20114	2622.7
271.24225	5980.7
273.25735	18634.1
277.21735	2218.7
285.25867	2656.7
287.27304	8141.6
289.28925	2109.1
296.29617	1712.9
299.27234	2700.5
301.28824	21222.1
302.29266	2526.9
307.30139	5764.3
311.27533	2619.4
313.28793	5739.1
321.27859	2928.8
327.30511	2445.1
329.28458	8181.0
329.32083	1805.6
330.29025	2579.8
331.26309	3432.8
337.31241	6133.8
339.32767	1792.7
347.29471	51696.7
347.32782	3425.8
348.29892	18184.4
349.27295	5363.1
349.31036	37480.9
364.32834	3343.3
365.30548	30721.8
366.19736	1566.8
366.3093	7956.3
367.28558	2791.5
382.34177	10979.7
382.4039	3441.3
383.29462	47703.7
383.36923	157959.1
384.29327	7223.1
384.32877	14445.2
384.37186	22138.8
402.32132	1787.7
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GZ2
PEPMASS=384.32
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -50.9905; sirius atomic difference: -5C, -1H, 3N, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GZ2
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GZ2
SCANS=745
ADDUCT=[M+H]+
EXACTMASS=383.3127
FORMULA=N/A
SPLASH=splash10-05u2-9600000000-5084cc8d413f9a43a772
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
55.01841	11115.1
55.05244	2835.4
55.05497	74147.4
56.05829	2653.3
57.03426	20739.8
57.07062	145077.2
58.07389	9734.6
58.24633	1646.8
59.04984	2930.0
64.29005	19696.7
65.03906	1732.7
67.05489	176166.9
68.05816	10601.3
69.03403	10207.2
69.07052	133780.9
70.0738	11180.8
71.04971	38684.7
71.08616	151640.2
72.08952	14671.7
73.06544	3197.0
79.05479	64562.6
80.05807	6586.7
81.03384	3194.0
81.07043	303029.8
82.07369	29219.8
83.04977	32982.0
83.08604	109311.5
84.08954	11045.4
85.06532	23397.0
85.1017	114828.9
86.10507	12124.1
87.04462	2060.9
91.05469	37373.9
93.07033	137703.8
94.07366	10754.4
95.04965	16271.1
95.08595	329224.2
96.08932	23301.0
97.06522	42003.3
97.10161	122539.2
98.06885	2989.9
98.10504	10846.4
99.08101	11089.9
101.0601	2392.6
101.09588	1462.0
105.0702	47748.6
106.07355	6775.9
107.0493	2595.2
107.08588	105676.3
108.08935	14095.3
109.06516	7864.4
109.10146	147904.4
110.10496	18766.7
111.08071	19917.9
111.11709	20527.8
112.12036	1628.5
113.09618	6670.1
114.09201	3056.5
115.07549	1621.5
117.07001	16146.1
119.08578	61571.0
120.08922	6892.4
121.06503	7156.3
121.10136	148749.6
122.10448	24944.6
123.08053	15038.4
123.1171	40277.1
124.1207	8258.2
125.09626	57505.6
126.09962	10103.8
129.06999	3521.9
131.08554	23235.7
133.10124	54742.5
134.10472	10159.6
135.08072	9957.6
135.10646	2446.1
135.11682	76254.5
135.1264	3068.2
136.1205	12803.0
137.09616	14373.2
137.13225	18313.6
138.13617	2479.8
139.1118	50171.6
140.11549	7030.2
143.08562	10462.3
145.10112	31376.5
146.1044	5852.2
147.08022	2789.1
147.11696	42944.1
148.12027	7267.7
149.09622	11443.4
149.13255	39034.6
150.13599	6861.5
151.11177	6294.8
151.14905	6829.9
153.09129	3004.6
153.12753	17194.9
155.14319	19402.8
156.14548	1863.7
157.10141	10949.5
159.11687	22601.2
160.12001	3361.6
160.74519	1506.6
161.09564	2599.8
161.13251	31510.8
162.1364	8344.6
163.11163	40538.7
163.14789	12853.0
164.11568	8452.8
165.1272	3457.5
165.1635	3619.6
167.10675	2319.0
167.14328	20560.9
169.1226	6455.5
169.15858	18454.0
171.10429	1727.3
171.1167	14095.1
172.12067	1990.5
173.1183	2257.5
173.13263	8855.4
174.13622	2015.8
175.11182	2126.1
175.14819	22097.8
176.15186	1912.3
177.12709	19766.9
177.16422	7914.8
178.13055	1956.7
179.14294	2944.5
181.12288	6501.2
183.13849	14947.9
183.17424	13208.1
185.1181	1980.0
185.13268	8270.1
187.14885	2154.9
188.0437	1841.8
189.11208	3479.8
189.12779	3673.3
189.16348	3383.4
191.17964	2213.1
193.15956	3498.0
197.18994	49328.6
198.19331	14390.5
199.14824	6820.0
203.12781	6977.8
203.17973	9574.7
205.19513	3381.3
207.13908	2946.2
207.17502	6781.3
209.15358	1974.8
209.19125	2485.8
211.20563	87545.7
212.20918	21447.0
213.16631	1955.3
217.19484	2117.8
219.21065	2968.4
221.15379	8189.0
221.18976	27765.1
222.19348	7527.8
223.2075	2119.2
225.18535	1559.4
233.22919	1901.3
235.16942	6201.2
235.20613	11505.9
236.20923	2791.1
249.18491	3879.5
249.22221	3791.0
263.20059	2830.5
277.21631	1895.6
287.27237	2112.6
301.29092	2380.5
311.27182	3477.3
329.28479	12684.0
330.28809	6589.8
347.29474	61018.9
348.29721	27451.0
365.30533	13816.8
366.30862	3030.9
380.68402	1630.7
385.19531	2447.5
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GZ3
PEPMASS=384.34259
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=0.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -50.9679; sirius atomic difference: -3C, 3H, 1N, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GZ3
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GZ3
SCANS=746
ADDUCT=[M+H]+
EXACTMASS=383.33529033203104
FORMULA=N/A
SPLASH=splash10-001r-0009000000-8569d36709dcf9e72bcb
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
71.08412	84.7
74.09486	152.7
77.0028	58.1
97.00725	47.9
131.05008	66.6
131.28096	17.2
180.97554	99.1
187.02133	53.1
187.89642	21.1
212.20251	127.3
212.23152	10.0
213.79964	10.7
223.20354	47.9
249.24797	106.5
256.22784	53.6
273.21841	5.2
297.30188	7.0
311.24225	15.1
316.82864	34.5
329.28513	540.2
332.16302	63.9
332.228	8.0
333.57254	134.1
335.05902	40.2
336.04572	45.0
338.34164	1174.0
338.4321	14.7
338.66278	30.2
339.16214	42.0
347.29285	99.3
349.30997	22.1
352.21979	80.5
352.23907	81.4
352.31079	123.2
352.75525	23.6
353.18222	116.6
353.25107	87.5
353.50522	22.2
355.35852	33.4
367.31967	120.0
367.99915	14.0
368.26816	48.3
382.38321	7.1
383.29993	153.2
383.75497	44.5
383.8251	73.0
383.9902	103.7
384.09995	82.8
384.20056	479.8
384.224	369.6
384.30048	1817.4
384.34381	4604.6
384.63388	79.6
384.74487	46.2
384.78088	46.4
384.81308	43.0
384.90869	110.3
384.92853	52.1
385.02374	8.0
385.0817	139.2
385.10794	82.7
385.14566	68.6
385.18628	675.7
385.29498	3362.2
385.34344	1038.3
385.37717	537.2
385.46072	34.0
385.50708	25.4
385.57019	70.0
385.61044	34.0
385.67969	138.9
385.71814	39.7
385.7612	35.6
385.83633	15.2
385.88477	9.8
386.24594	30.0
386.34055	21.4
386.61511	49.4
386.64221	5.2
386.74982	7.4
386.91711	14.0
386.99902	12.9
388.86725	16.0
389.298	6.1
389.89478	28.1
391.16528	39.6
399.64972	11.0
402.25342	33.8
406.30603	12.1
480.45462	34.5
481.01251	45.1
564.75934	36.7
787.27466	8.2
1567.8429	14.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GZ4
PEPMASS=384.380741
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=29.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -50.9298; sirius atomic difference: -2C, 7H, 1N, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GZ4
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GZ4
SCANS=747
ADDUCT=[M+H]+
EXACTMASS=383.37344099
FORMULA=N/A
SPLASH=splash10-001i-0349000000-78244a77cd66b37adfba
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
75.10394	20.0
75.57678	20.0
85.06287	264.0
88.86491	20.0
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BEGIN IONS
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FILENAME=C26_library_final.mzXML
SEQ=*..*
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
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PUBMED=N/A
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USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GZ5
SCANS=748
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INSTRUMENT_MODEL=maXis impact
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GZ6
PEPMASS=384.382336
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=29.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -50.9282; sirius atomic difference: -2C, 7H, 1N, -3O; buddy atomic difference: -2C, 7H, 1N, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GZ6
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GZ6
SCANS=749
ADDUCT=[M+H]+
EXACTMASS=383.37503593
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MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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1984.5603	88.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GZ7
PEPMASS=384.382863
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=29.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -50.9276; sirius atomic difference: -2C, 7H, 1N, -3O; buddy atomic difference: -2C, 7H, 1N, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GZ7
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GZ7
SCANS=750
ADDUCT=[M+H]+
EXACTMASS=383.37556336
FORMULA=N/A
SPLASH=splash10-001i-0249000000-a1ed295023458437acf2
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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1967.39502	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GZ8
PEPMASS=384.383057
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=29.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -50.9274; sirius atomic difference: -2C, 7H, 1N, -3O; buddy atomic difference: -2C, 7H, 1N, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GZ8
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GZ8
SCANS=751
ADDUCT=[M+H]+
EXACTMASS=383.37575715
FORMULA=N/A
SPLASH=splash10-001i-0339000000-4f1f52974fdb6b352133
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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BEGIN IONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
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1892.07483	20.0
1981.3584	20.0
1990.72363	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GZB
PEPMASS=385.292951
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=29.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -50.0175; sirius atomic difference: -4C, -2H); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GZB
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GZB
SCANS=754
ADDUCT=[M+H]+
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GZC
PEPMASS=385.328125
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=0.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -49.9824; sirius atomic difference: -8C, -2H, 2B, 2N); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GZC
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GZC
SCANS=755
ADDUCT=[M+H]+
EXACTMASS=384.320825
FORMULA=N/A
SPLASH=splash10-000i-0009000000-f9a46818d31f147daad9
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
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406.49619	35.1
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640.92975	12.9
1650.81274	12.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GZD
PEPMASS=385.344061
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=29.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -49.9664; sirius atomic difference: -4C, 2H, 2N, -2O; buddy atomic difference: -4C, 2H, 2N, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GZD
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GZD
SCANS=756
ADDUCT=[M+H]+
EXACTMASS=384.33676129
FORMULA=N/A
SPLASH=splash10-00kr-0659000000-0a23da4ca6df2802cf85
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=29.0
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SEQ=*..*
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
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INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
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USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GZE
SCANS=757
ADDUCT=[M+H]+
EXACTMASS=384.33716452
FORMULA=N/A
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MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_MODEL=maXis impact
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GZF
PEPMASS=385.345359
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=29.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
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NAME=Candidate bile acid C26_dihydroxy (delta mass -49.9651; sirius atomic difference: -4C, 2H, 2N, -2O; buddy atomic difference: 1C, 2H, -4O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
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INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GZF
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GZF
SCANS=758
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MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GZG
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CHARGE=1
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FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=29.0
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PI=Pieter Dorrestein
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INCHIAUX=N/A
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MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_MODEL=maXis impact
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GZH
PEPMASS=385.345493
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=29.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -49.965; sirius atomic difference: -4C, 2H, 2N, -2O; buddy atomic difference: 1C, 2H, -4O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GZH
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GZH
SCANS=760
ADDUCT=[M+H]+
EXACTMASS=384.33819256
FORMULA=N/A
SPLASH=splash10-000i-0649000000-2439e519ef41ea03188c
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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1981.75513	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GZI
PEPMASS=385.345689
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=29.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -49.9648; sirius atomic difference: -4C, 2H, 2N, -2O; buddy atomic difference: 1C, 2H, -4O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GZI
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GZI
SCANS=761
ADDUCT=[M+H]+
EXACTMASS=384.33838936
FORMULA=N/A
SPLASH=splash10-000i-0539000000-d7252c1b88fc71fb6e51
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GZM
PEPMASS=385.346167
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=29.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -49.9643; sirius atomic difference: -5C, 2H, 4N, -3O; buddy atomic difference: 1C, 2H, -4O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GZM
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GZM
SCANS=765
ADDUCT=[M+H]+
EXACTMASS=384.33886707
FORMULA=N/A
SPLASH=splash10-00kr-0559000000-ffd8a58861683882d1e0
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GZN
PEPMASS=385.346272
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=29.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -49.9642; sirius atomic difference: -4C, 2H, 2N, -2O; buddy atomic difference: 1C, 2H, -4O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GZN
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GZN
SCANS=766
ADDUCT=[M+H]+
EXACTMASS=384.33897205
FORMULA=N/A
SPLASH=splash10-000i-0559000000-97bcc76d9c6ce8895a67
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GZO
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
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FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
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INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GZO
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GZO
SCANS=767
ADDUCT=[M+H]+
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MS2_EXPLAINED_INTENSITY=N/A
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IONIZATION=ESI
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GZP
PEPMASS=385.348525
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -49.962; sirius atomic difference: -3C, 6H, -3O, 1Si); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GZP
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GZP
SCANS=768
ADDUCT=[M+H]+
EXACTMASS=384.341224917828
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SPLASH=splash10-01r2-9601000000-1c0d9deb46a40a120032
MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GZQ
PEPMASS=385.348779
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -49.9617; sirius atomic difference: -3C, 6H, -3O, 1Si); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GZQ
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GZQ
SCANS=769
ADDUCT=[M+H]+
EXACTMASS=384.341478998164
FORMULA=N/A
SPLASH=splash10-03dj-9701000000-f14d6e32acd145c95a00
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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167.12523	6997.8
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171.11958	17217.2
173.10054	6716.8
175.11586	40622.0
176.11589	5032.0
177.09314	26281.2
179.11035	35024.1
183.11905	12675.6
185.1356	11562.9
187.11508	64725.8
189.13174	18019.1
191.11082	5966.4
193.12633	7566.7
201.13066	6874.2
207.14098	6950.0
217.16379	6380.7
219.17484	5746.9
229.1971	5445.3
231.17786	5834.0
241.12566	7265.9
245.1929	10714.8
247.20804	4484.8
255.21257	5704.7
259.13586	21956.2
267.21298	4887.6
269.22946	10657.3
273.22437	6741.0
279.2504	69508.3
280.25357	8321.2
287.23862	15586.0
295.24695	10288.9
297.25943	60774.2
298.2627	10110.7
299.24219	7204.9
301.25543	18132.2
305.25223	6172.1
311.27841	12225.0
315.27112	102923.8
316.27582	13065.5
326.78955	5429.4
327.27191	5592.6
329.28598	102593.6
330.29123	15879.8
333.28305	53545.9
341.28439	8634.6
343.30252	8704.6
347.30048	41327.3
351.30676	8070.7
353.31958	27165.7
369.32028	5919.8
371.33502	697377.4
372.33496	121992.1
385.35391	15753.7
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GZR
PEPMASS=385.384507
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -49.926; sirius atomic difference: -3C, 6H, 2N, -3O; buddy atomic difference: 2C, 6H); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GZR
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GZR
SCANS=770
ADDUCT=[M+H]+
EXACTMASS=384.377207317027
FORMULA=N/A
SPLASH=splash10-01r2-9501000000-1ffe07065f0192b1332f
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
55.05515	5894.0
57.07092	96605.2
59.03217	35169.9
60.13968	2075.7
61.01118	49121.5
62.99081	218389.6
63.99019	6524.1
67.05516	7367.8
69.07078	22424.3
71.0863	111254.7
71.88131	4227.6
72.08984	2331.6
73.04734	35302.8
74.04749	2362.6
75.02708	236682.5
76.0262	4944.6
77.00635	149783.1
78.00552	5096.6
78.98569	39061.3
81.00085	79438.2
83.08623	35330.4
85.10179	74906.8
86.10532	2624.5
87.06354	7659.4
89.04221	21626.9
91.05762	54879.9
93.03754	147339.2
93.28741	2477.7
94.03622	3808.7
95.01681	357493.8
96.0164	7071.8
96.99559	76778.3
97.10165	62520.7
99.02666	20933.8
99.73881	2205.9
101.04192	94267.3
102.04151	2612.2
103.05803	31649.5
105.07357	35415.7
107.05225	45910.0
109.03223	92107.4
110.03139	2707.0
111.01105	169017.9
111.1176	41089.4
112.01061	3389.8
112.12089	3348.5
113.07831	13684.9
115.05798	14021.7
117.07376	57262.7
118.13941	2120.6
119.05315	65415.8
121.06818	3521.7
123.04821	12319.8
125.02626	12663.3
125.13236	20507.1
127.14923	3031.9
129.07292	14013.6
131.08949	62346.0
133.0675	126274.4
134.07048	4109.7
135.0473	13901.6
137.06273	22601.5
139.14862	8797.4
143.08815	4724.7
145.06787	19500.6
147.08386	100833.9
148.08548	2701.6
149.06288	10364.7
151.07852	31898.8
153.16399	4884.4
157.10381	2887.2
159.08334	3765.1
161.09816	27863.7
162.10201	2339.9
163.07919	35824.1
165.09465	19936.4
169.10368	4917.1
171.11958	2548.6
175.15096	16697.1
177.09532	7804.6
179.10838	6998.5
187.11525	8525.0
189.16656	14920.1
203.18332	10468.0
217.19717	6486.3
231.21454	7301.4
241.1967	2775.6
245.22932	8095.8
259.24667	8720.4
273.25867	4823.1
279.2504	13761.0
297.25989	10457.8
301.25543	3490.2
311.27841	2315.0
315.30713	37507.2
316.30783	5122.0
329.08194	3286.8
329.28586	25593.0
330.29126	4042.1
333.2829	13613.3
347.29462	8280.5
353.32635	4444.0
371.18524	2624.8
371.33466	112663.0
372.33429	16979.8
384.35858	2973.7
385.35391	2998.6
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GZS
PEPMASS=387.364868
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=19.73
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -47.9456; sirius atomic difference: -3C, 8H, -3O, 1Si); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GZS
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GZS
SCANS=771
ADDUCT=[M+H]+
EXACTMASS=386.357568164063
FORMULA=N/A
SPLASH=splash10-00di-5779000000-214d5e5b197d1374c77a
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
50.29542	1.0
52.87135	5.0
52.87388	4.0
52.87641	3.0
52.87894	1.0
55.79424	3.0
56.96075	13.0
56.96338	129.0
56.966	94.0
56.96862	54.0
56.97124	36.0
56.97387	42.0
56.97649	10.0
56.97911	19.0
56.98174	5.0
56.98698	1.0
56.99223	1.0
56.99486	2.0
57.06572	20.0
57.06835	352.0
57.07098	595.0
57.0736	332.0
57.07623	170.0
57.07885	120.0
57.08148	59.0
57.08411	26.0
57.08673	29.0
57.08936	1.0
57.09198	9.0
57.09461	3.0
57.09986	1.0
57.10511	3.0
57.113	1.0
57.12088	1.0
58.07045	34.0
58.0731	76.0
58.07574	52.0
58.07839	23.0
58.08104	16.0
58.08369	12.0
58.08634	5.0
58.08899	2.0
58.18704	2.0
58.99314	91.0
58.99581	65.0
58.99848	32.0
59.00115	16.0
59.00382	8.0
59.00916	4.0
59.02785	2.0
60.07925	39.0
60.08195	8.0
60.08464	11.0
60.08733	8.0
60.09542	2.0
61.00684	39.0
61.00956	75.0
61.01228	27.0
61.01499	21.0
61.0177	8.0
61.02042	6.0
62.00174	5.0
62.00447	22.0
62.00721	7.0
62.00995	4.0
62.98812	31.0
62.99088	25.0
62.99364	19.0
62.9964	6.0
62.99916	4.0
64.90583	5.0
64.98705	22.0
64.98986	10.0
64.99266	9.0
64.99546	3.0
64.99826	4.0
67.93939	3.0
69.06126	1.0
69.06704	99.0
69.06992	110.0
69.07281	45.0
69.0757	33.0
69.07859	24.0
69.08148	1.0
69.08437	6.0
69.08726	3.0
71.08033	9.0
71.08326	37.0
71.08619	119.0
71.08912	102.0
71.09205	39.0
71.09498	29.0
71.09791	20.0
71.10084	9.0
71.1067	1.0
71.12136	4.0
72.05651	14.0
72.05946	17.0
73.01855	11.0
73.02152	16.0
73.0245	1.0
73.02747	3.0
73.04232	18.0
73.04529	58.0
73.04826	41.0
73.05123	8.0
73.0542	7.0
73.05717	3.0
73.06609	3.0
73.77189	1.0
74.0109	10.0
74.01389	5.0
74.01688	7.0
75.02199	29.0
75.02499	154.0
75.02801	135.0
75.03102	67.0
75.03403	29.0
75.03704	16.0
75.04607	1.0
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75.20272	17.0
75.20573	5.0
75.39272	1.0
75.39574	1.0
77.00067	59.0
77.00372	206.0
77.00677	126.0
77.00983	67.0
77.01287	47.0
77.01592	27.0
77.01897	8.0
77.02203	2.0
77.02508	2.0
77.02812	3.0
77.03117	1.0
77.06168	3.0
77.77116	2.0
78.00121	68.0
78.00428	88.0
78.00735	42.0
78.01042	22.0
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78.01656	6.0
78.01963	10.0
78.02577	2.0
78.98041	32.0
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78.99276	19.0
78.99585	10.0
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79.03292	2.0
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81.0666	21.0
81.06973	134.0
81.07286	66.0
81.076	46.0
81.07912	34.0
81.08225	22.0
81.08538	4.0
81.08851	7.0
81.10416	2.0
81.10729	3.0
81.37357	6.0
81.37671	6.0
83.0786	8.0
83.08176	90.0
83.08493	181.0
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83.10077	2.0
83.10394	4.0
83.11978	2.0
83.13563	3.0
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85.04151	24.0
85.04472	85.0
85.04792	39.0
85.05113	24.0
85.05434	29.0
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85.06075	7.0
85.06395	8.0
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85.07036	2.0
85.09601	3.0
85.09921	63.0
85.10242	109.0
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85.11845	2.0
85.12166	5.0
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85.14411	4.0
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85.15373	2.0
86.08961	24.0
86.09283	78.0
86.09605	48.0
86.09928	29.0
86.1025	13.0
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86.11218	1.0
87.02411	6.0
87.02735	6.0
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88.01582	3.0
89.41366	4.0
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89.42023	14.0
89.42352	1.0
89.4268	2.0
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91.01804	63.0
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91.02798	18.0
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91.04788	4.0
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GZT
PEPMASS=387.365356
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=19.73
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -47.9451; sirius atomic difference: -3C, 8H, -3O, 1Si); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GZT
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GZT
SCANS=772
ADDUCT=[M+H]+
EXACTMASS=386.358056445313
FORMULA=N/A
SPLASH=splash10-053r-6953000000-575ece08745def764eab
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GZU
PEPMASS=388.34317
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -46.9673; sirius atomic difference: -9C, -1H, 1B, 6N, -2O; buddy atomic difference: -4C, 3H, 1N, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GZU
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GZU
SCANS=773
ADDUCT=[M+H]+
EXACTMASS=387.335870166016
FORMULA=N/A
SPLASH=splash10-00di-0339000000-2acd65c6e4dce159e2f4
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
80.91859	22.0
82.05608	13.7
84.13301	10.3
91.18542	33.5
94.09959	15.6
95.13937	60.6
96.21355	20.8
97.16786	28.4
99.04866	20.5
100.11952	48.6
107.15764	19.1
108.24046	4.9
109.14429	52.8
110.09002	35.2
112.24442	5.0
113.01581	30.2
115.05904	46.1
116.11055	11.3
117.10654	15.7
119.08765	5.1
120.05832	13.1
121.09334	80.8
122.05939	47.7
123.44162	14.9
124.09879	53.8
125.15302	18.8
126.94438	22.9
127.9577	46.9
129.11331	5.2
130.17574	10.6
131.05789	19.8
132.09109	9.0
133.18639	18.2
134.07767	10.3
135.05478	8.6
136.11993	29.7
137.078	60.1
138.09776	43.8
138.9584	9.2
141.08102	4.0
145.10127	25.9
146.21014	35.4
147.09454	19.3
148.09328	18.9
150.05215	9.9
151.13455	24.3
157.46136	16.1
159.22285	24.3
160.02826	35.1
161.16129	40.4
163.09341	37.1
164.11688	7.5
167.96777	14.4
169.14868	67.9
170.12598	15.2
172.29852	9.0
174.25407	23.7
175.23196	7.3
176.04315	8.0
177.24786	61.1
178.47433	12.0
181.30862	35.5
182.27045	4.0
183.10519	50.3
184.24078	11.8
185.05963	36.0
186.25381	7.8
189.12735	56.9
190.05901	22.4
191.18527	38.6
192.24002	39.1
193.27936	13.6
195.13245	21.5
195.92416	9.5
197.15106	35.8
198.12436	31.7
199.29446	22.9
202.15488	43.1
203.09482	9.1
204.15594	14.9
205.03247	12.1
206.12317	6.3
207.22577	48.7
208.18259	8.1
210.0412	18.4
211.27594	50.7
212.25574	41.7
213.32721	43.9
214.26639	67.3
215.07883	35.5
216.035	12.6
218.12244	14.1
219.33383	36.4
220.25281	12.7
221.10904	19.8
223.15091	54.9
225.22266	51.8
226.10019	18.0
226.93686	23.3
229.22641	24.4
230.25827	24.6
232.241	20.0
233.21185	15.6
234.18512	19.9
234.8894	5.7
236.21274	8.3
237.13144	23.3
238.29681	24.4
239.20773	22.8
240.25211	6.8
241.08707	26.3
242.0813	4.6
244.26425	10.6
247.04495	3.0
248.29788	7.2
249.18021	63.6
252.1185	89.1
255.14484	61.7
256.17572	71.5
257.17447	27.2
258.271	7.8
259.34229	13.9
260.15198	30.6
265.1488	44.5
267.07596	54.7
268.21429	16.3
268.97461	16.0
270.32175	37.0
272.10852	13.5
273.34723	30.5
274.12561	36.5
275.23605	144.4
275.8522	9.1
277.36569	9.4
278.44232	26.2
283.25912	130.2
285.26953	6.3
286.39749	8.7
288.51785	21.5
289.37033	34.2
290.19656	33.4
292.15396	18.4
293.12219	7.6
294.13306	32.2
295.4144	17.3
296.37152	57.8
297.52628	5.9
300.29541	14.5
300.97382	12.6
302.35327	25.4
303.20432	58.2
305.36652	69.2
306.44833	171.9
307.32642	27.1
309.6261	72.7
310.32623	11.8
311.24246	45.6
312.36688	5.2
314.14737	32.0
317.00922	22.4
318.52673	32.3
323.26437	8.7
324.48682	65.5
325.17059	235.3
325.80319	18.3
327.03885	81.3
328.20795	193.8
329.28879	125.0
330.32861	134.2
331.15543	53.5
332.32779	69.6
333.36768	6.3
335.58682	33.8
337.25464	36.9
339.27094	87.7
342.37115	67.2
343.17346	193.6
344.2699	35.5
345.1792	26.2
346.3728	79.5
347.29321	54.1
348.80286	4.7
352.35599	37.2
353.28961	65.4
354.2453	17.2
356.22125	29.1
357.28458	19.4
357.93799	56.1
359.93875	19.2
360.57706	33.3
368.63858	15.0
369.24295	10.1
370.25546	1055.0
371.16507	870.4
371.86606	9.0
374.87076	11.0
387.40625	259.3
388.4213	228.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GZV
PEPMASS=389.17
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Hybrid FT
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -46.1405; buddy atomic difference: -6C, -18H, 2N, 1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GZV
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GZV
SCANS=774
ADDUCT=[M+H]+
EXACTMASS=388.1627
FORMULA=N/A
SPLASH=splash10-00di-0029000000-139f70c8f23617cfbb6c
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Ion Trap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ FT Ultra
IONIZATION=ESI
CHROMATOGRAPHY=LC
134.95628	16.6
142.37022	3.1
144.91667	2.7
162.25685	8.8
168.99863	8.0
175.0386	5.0
178.75	1.6
181.39825	12.2
188.16537	8.1
190.25	1.2
194.98471	15.9
196.12906	4.0
199.25037	5.5
203.33334	2.1
204.88931	29.9
206.94617	5.1
214.0	1.1
214.91113	7.1
215.95201	9.6
219.34033	12.8
221.19719	6.1
225.09612	35.1
226.25394	6.4
228.17265	11.1
229.0	2.0
230.24178	10.7
231.08334	1.4
232.24516	12.0
234.16667	1.1
237.14291	10.5
238.92859	17.5
241.37666	6.5
242.96783	14.5
245.35474	17.2
246.12877	34.0
247.4781	11.4
248.23849	7.3
250.93449	11.2
257.03305	12.8
260.25	1.3
262.40076	11.3
263.86365	5.2
265.06808	16.9
266.28604	3.7
269.36154	3.9
271.65469	23.0
272.41092	5.8
276.51068	17.7
279.99493	16.8
284.27759	3.1
287.14224	7.5
288.27817	9.5
293.38858	16.5
297.27631	5.9
299.13348	15.3
301.03107	3.7
307.1788	15.4
309.18439	13.0
311.26553	20.2
312.21378	7.1
313.16669	1.5
314.39468	24.9
315.2045	5.7
316.10419	14.6
317.33334	2.0
319.38019	12.3
324.83334	1.6
325.48685	7.9
328.2962	6.6
329.28128	29.5
330.26056	42.4
331.20316	5.3
332.11722	7.2
334.72867	13.1
336.79999	4.4
342.5	1.4
343.16541	37.0
344.19824	78.1
345.21323	64.0
347.28894	30.1
353.14459	63.0
354.22629	22.6
357.18066	45.0
359.26163	15.2
360.45499	8.0
361.39423	20.4
362.25858	19.1
369.94415	11.5
370.46762	6.1
371.10626	482.4
372.01804	130.8
372.57837	13.5
380.10229	35.1
388.39218	11.7
389.25629	91.7
390.33044	50.9
452.98932	9.9
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GZW
PEPMASS=389.182007
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -46.1285); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GZW
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GZW
SCANS=775
ADDUCT=[M+H]+
EXACTMASS=388.174706835938
FORMULA=N/A
SPLASH=splash10-0adi-0269000000-8ae85f4ac015c46ce9c7
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap Velos
IONIZATION=ESI
CHROMATOGRAPHY=LC
85.30669	19.9
87.16124	52.2
88.23707	4.4
95.15606	24.0
97.13721	18.2
99.15128	44.5
103.12976	5.2
111.12535	14.3
113.19028	36.4
117.13092	6.5
117.87353	6.6
119.05283	10.8
123.10027	14.3
125.12109	5.6
126.29823	5.9
127.23734	32.5
129.10803	39.9
130.28915	22.0
131.11212	7.9
137.07584	10.0
141.27269	5.1
143.11386	38.8
145.13985	119.6
151.12697	17.6
153.19772	30.6
153.86052	24.7
155.19009	26.6
157.13657	22.7
158.39459	3.7
159.13321	33.1
161.21359	15.1
165.57137	4.3
167.2406	7.8
169.14958	14.7
171.11118	19.4
179.23018	14.1
183.38992	17.7
185.33142	56.3
186.09393	34.4
187.11185	7.5
189.20917	11.7
191.19017	9.8
193.38528	9.9
195.1846	12.2
199.23608	8.1
201.15265	117.9
203.16223	38.2
204.00882	6.9
207.57361	7.3
209.27322	20.7
211.15561	7.6
213.28708	38.6
215.15576	52.0
217.64252	9.7
219.21472	7.8
223.1637	4.5
225.15836	31.3
227.3446	39.4
229.13226	49.4
231.36719	19.2
235.29068	8.3
239.19025	8.4
241.23639	37.9
241.94995	9.0
243.04965	52.7
245.29822	24.0
247.21051	13.5
253.06451	3.0
255.29645	12.5
257.27579	135.0
259.21756	546.7
260.30008	5.7
261.09332	30.6
267.40182	6.8
269.23181	19.9
270.33997	7.1
271.32962	29.0
273.27289	113.0
275.29633	42.3
279.18475	3.8
283.33932	59.8
285.36111	83.7
286.21713	4.9
287.2883	40.7
289.29877	32.6
291.13718	22.4
297.30298	7.2
299.23508	66.4
301.29605	120.9
303.27798	3.2
307.1774	43.0
309.2645	21.6
310.69504	12.7
311.35715	50.6
313.33231	44.3
314.27802	5.3
315.23792	54.2
316.24307	17.3
317.48538	4.8
320.15805	10.3
320.77438	4.0
326.14337	3.7
327.31326	77.4
328.54495	11.0
329.28665	476.2
330.06866	23.2
331.24805	132.0
332.16827	5.7
337.50238	20.4
341.28748	55.9
342.36133	13.4
343.11206	41.0
344.39948	13.1
345.2677	137.1
346.19022	5.2
347.29175	27.4
349.27811	9.3
351.31577	13.5
353.31735	50.4
355.3468	38.9
357.37967	128.6
358.46167	8.4
359.28796	44.2
361.23331	26.9
369.67807	8.5
371.21085	677.2
372.08133	8.1
374.28366	5.8
388.36392	62.3
389.40329	109.7
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GZX
PEPMASS=389.271912
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -46.0386; sirius atomic difference: -2C, -6H, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GZX
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GZX
SCANS=776
ADDUCT=[M+H]+
EXACTMASS=388.264611621094
FORMULA=N/A
SPLASH=splash10-006y-1029000000-9d90696e0098382c430d
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Orbitrap Fusion Lumos
IONIZATION=ESI
CHROMATOGRAPHY=LC
56.17006	9761.7
59.01364	18815.9
59.72401	9253.5
66.80685	8981.5
74.45567	12335.7
79.27814	9188.2
83.04979	9217.2
223.17065	55522.1
255.23419	28605.8
272.07327	11622.2
329.28738	30865.1
347.29648	116250.2
373.27621	56287.7
391.2868	151763.6
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GZY
PEPMASS=389.29
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -46.0205; sirius atomic difference: -13C, -14H, 6B, 6N, -3O, 1Si; buddy atomic difference: -5C, -2H, 1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GZY
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GZY
SCANS=777
ADDUCT=[M+H]+
EXACTMASS=388.2827
FORMULA=N/A
SPLASH=splash10-056r-0139000000-1c78e08752e7d44165fb
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap Velos
IONIZATION=ESI
CHROMATOGRAPHY=LC
87.07918	4.4
111.19244	8.7
115.03209	2.8
123.16539	5.5
136.91843	4.3
141.59476	4.7
143.24875	5.9
145.07153	12.8
159.38489	7.4
161.15948	6.1
183.41461	2.9
185.04826	10.0
189.21048	10.1
199.06006	4.6
201.28336	3.9
203.4588	29.6
207.15051	2.8
223.24457	3.7
225.29672	2.9
227.40259	15.5
231.23914	8.7
243.13742	2.5
245.31216	6.2
257.17404	7.6
259.1597	28.6
261.17389	4.6
271.32306	16.9
273.41666	7.1
275.3743	17.4
287.16214	23.2
299.34332	3.5
301.23621	28.1
303.17923	3.0
307.168	51.5
308.01276	7.1
311.43463	49.0
315.19717	6.2
317.26138	37.3
319.25009	4.4
327.07004	3.5
329.29001	121.2
331.28168	16.9
345.27994	20.3
347.28867	13.6
353.41232	3.9
355.11057	3.0
359.38553	2.6
371.17535	57.9
372.31296	14.1
691.88989	15.7
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009GZZ
PEPMASS=389.29
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -46.0205; sirius atomic difference: -4C, -6H, 4N, -3O; buddy atomic difference: -5C, -2H, 1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009GZZ
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009GZZ
SCANS=778
ADDUCT=[M+H]+
EXACTMASS=388.2827
FORMULA=N/A
SPLASH=splash10-05di-0239000000-ec9c0b3def3fd26a2c35
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap Velos
IONIZATION=ESI
CHROMATOGRAPHY=LC
87.18619	39.8
95.12374	29.8
97.16542	13.4
100.93886	5.2
111.08258	9.8
113.21829	5.4
119.20253	3.3
123.2579	7.3
125.10829	23.7
127.16115	12.2
129.14212	10.2
139.01385	4.4
141.09494	17.2
142.96997	14.9
143.62175	4.9
145.08308	48.0
147.07144	7.9
149.19748	2.2
151.06082	5.1
157.31929	6.8
159.19733	17.2
161.1373	18.5
169.17233	17.5
173.09488	5.5
179.22723	12.3
183.13446	31.4
185.23627	16.6
187.26788	5.6
197.15955	4.5
199.11642	2.2
201.05481	37.6
203.0239	18.2
211.27838	3.9
213.19366	5.2
217.30444	4.9
225.16882	20.0
226.20023	3.4
233.116	4.7
239.76944	3.0
243.23062	15.8
243.8634	15.0
245.17932	12.2
247.20334	14.3
249.14508	4.3
253.2662	6.2
255.26773	5.0
257.16672	17.9
259.20285	116.8
266.98172	9.3
269.32123	16.4
270.12076	5.3
271.22516	9.5
273.28345	26.6
275.17578	18.3
285.26355	38.4
291.30127	9.2
299.34372	28.4
301.26923	64.3
303.40637	7.4
307.3017	136.9
311.14539	4.6
313.22665	9.4
315.42661	19.1
317.34003	12.3
329.28635	306.9
329.95267	2.7
331.34933	73.9
332.36371	11.9
333.30154	7.9
341.44821	10.7
343.27682	40.6
345.20505	63.3
347.29633	24.1
351.42996	14.6
353.27155	36.5
357.27713	31.4
360.36356	10.6
366.65942	4.9
371.29568	221.3
372.01324	6.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H00
PEPMASS=389.292039
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -46.0185; sirius atomic difference: -2C, -4H, 1N, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H00
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H00
SCANS=779
ADDUCT=[M+H]+
EXACTMASS=388.284738509558
FORMULA=N/A
SPLASH=splash10-052f-4009000000-cdb70da0d9d7c982aef3
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Orbitrap Exploris 480
IONIZATION=ESI
CHROMATOGRAPHY=LC
54.42196	2064.1
56.37904	2042.7
59.01398	188197.2
60.32798	2489.9
63.49258	2218.3
65.55017	2240.4
70.8902	2211.1
72.85347	2045.1
72.99335	2345.7
80.45632	2300.8
92.70975	2173.8
96.42078	2192.2
108.29533	1889.4
150.72156	2236.3
167.36272	2298.6
174.96294	2506.1
177.68228	2175.7
200.03618	3163.6
227.20206	3219.7
255.2334	8199.8
281.24936	5460.5
293.24936	2689.7
309.16882	6392.1
309.24493	5644.7
315.27054	22151.3
329.28583	4680.6
331.26965	3804.3
347.29681	6725.1
359.26019	34220.1
373.22443	4529.0
373.27661	11422.1
376.07547	2741.5
377.27164	7355.3
391.09824	8374.2
391.2327	20375.1
391.28665	132912.7
391.32309	129249.6
407.8631	2300.8
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H01
PEPMASS=389.3
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -46.0105; sirius atomic difference: -1C, -2H, -2O; buddy atomic difference: -6C, -2H, 2N); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H01
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H01
SCANS=780
ADDUCT=[M+H]+
EXACTMASS=388.2927
FORMULA=N/A
SPLASH=splash10-0079-2509000000-ec0abfbaecb7edb8e90f
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
55.05455	1264.4
57.07022	4569.3
65.55079	957.7
67.05453	2197.7
68.17943	1060.1
69.07018	2568.8
71.08574	1963.5
81.06976	5425.4
85.10122	1801.0
91.05393	1406.4
93.06975	2013.0
95.08523	2728.7
97.06461	1331.2
103.42191	1120.0
105.06909	1457.3
107.08542	1776.6
109.06461	8748.9
109.10183	1225.1
119.08556	2531.9
123.08044	1240.3
131.08505	2335.9
135.08035	4666.7
143.08495	1757.7
146.81084	1141.5
147.08023	2405.0
149.09654	1322.6
157.10197	2270.9
161.09557	7449.3
165.09087	6107.0
177.09058	18478.2
180.55156	1390.2
203.10609	2678.7
244.14383	1652.4
261.2959	1212.9
311.27332	1658.7
329.28235	1525.3
347.29428	6480.7
371.29425	32819.4
372.29791	5420.1
389.18311	1425.3
389.25375	2151.1
389.30646	61193.5
390.30966	7331.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H02
PEPMASS=389.305182
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -46.0053; sirius atomic difference: -1C, -2H, -2O; buddy atomic difference: -1C, -2H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H02
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H02
SCANS=781
ADDUCT=[M+H]+
EXACTMASS=388.297881655509
FORMULA=N/A
SPLASH=splash10-0079-2509000000-43d4c291af1553a46a32
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
50.94016	917.6
55.0546	1197.0
57.07026	6953.9
57.25555	988.8
64.87846	984.3
67.0546	4535.2
69.07007	2879.2
71.08577	5251.7
72.55631	1132.3
81.06997	6358.3
83.08515	1954.0
85.10132	1131.8
85.47472	959.6
91.05388	1721.2
93.06981	1995.7
95.08546	7551.3
97.06499	1799.5
105.06974	1621.6
107.08536	2065.8
109.06478	12357.9
109.10143	2291.5
119.08559	4814.0
121.10114	1280.4
123.08014	2831.5
123.11578	1115.1
131.08562	2163.9
133.10002	1325.0
135.08006	7553.9
136.17873	1231.4
143.08565	1221.8
145.1008	1443.5
147.08002	6055.5
151.07521	1959.6
157.10036	1215.2
161.09595	14122.1
165.09067	9850.2
175.07524	1611.9
175.11154	1363.8
177.09071	22645.9
185.13226	1427.0
203.10638	5622.5
233.22565	1194.4
251.04318	1337.8
258.81778	1190.4
311.27188	1672.4
329.28238	6325.9
330.96759	1259.8
347.29401	9285.5
353.28174	1644.8
364.58612	1323.1
371.29425	50641.9
372.29849	5963.2
379.3027	1331.6
389.30585	87680.8
390.3071	12863.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H03
PEPMASS=389.304666
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -46.0058; sirius atomic difference: -1C, -2H, -2O; buddy atomic difference: -1C, -2H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H03
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H03
SCANS=782
ADDUCT=[M+H]+
EXACTMASS=388.297366434149
FORMULA=N/A
SPLASH=splash10-0a4s-3942000000-37751db623508d4a606b
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
50.78015	2508.5
54.75131	2266.1
55.05466	15779.4
57.0702	12460.6
67.05448	13815.7
69.07021	24101.3
71.04922	7605.4
71.0856	7847.2
76.16307	2859.2
79.05427	7779.9
81.06548	3661.0
81.07005	66824.2
83.0449	3283.8
83.04931	37270.9
83.08561	48835.2
85.06473	12948.7
91.05394	5451.5
93.06988	38287.8
95.04887	6087.0
95.08547	146127.7
97.06471	18406.0
97.10128	19333.2
99.04379	7412.0
99.08022	9302.7
101.05952	3289.5
103.62852	3075.8
105.06979	16993.9
107.08553	53069.0
109.06488	15049.2
109.10116	109494.3
111.08004	10447.1
111.11636	11602.2
117.30997	2735.6
119.08549	47486.1
121.09292	3946.9
121.10102	62189.8
123.08049	21477.9
123.11669	74942.5
125.05933	8958.1
125.09532	11084.1
125.13241	3031.3
127.06606	3588.7
127.07518	29974.2
131.08495	10728.0
133.09276	3153.6
133.10103	39620.9
135.0798	3776.8
135.1167	49461.6
137.09612	16640.2
137.13232	36647.5
139.11125	7589.0
141.09085	14263.8
143.08478	5461.6
145.10138	21548.7
147.08011	3807.6
147.10759	3207.0
147.11676	34931.9
149.09634	15717.2
149.13242	54669.4
151.07509	3339.5
151.11124	12468.4
151.14824	42964.1
153.09041	3331.3
153.12726	4282.7
157.08667	2934.8
157.10104	15294.0
159.11681	38407.7
161.09549	3395.3
161.13242	29734.0
163.112	39837.3
163.14801	46984.2
165.09038	4842.6
165.12686	8713.5
165.1629	5726.7
167.10576	2977.9
171.11604	7264.8
173.13248	38573.7
175.11029	3755.4
175.14845	24449.1
177.12723	24072.8
177.16359	76300.3
179.14224	4364.0
183.10161	41503.7
183.11606	3385.8
185.13196	11870.9
187.1479	23830.7
189.12709	4896.2
189.16371	40264.2
191.14287	12953.2
191.17905	19399.3
195.13731	6463.6
197.132	4678.4
199.14688	12444.6
201.12616	6692.6
201.16365	23375.5
203.14261	5083.3
203.17902	31573.4
205.15823	6398.1
205.19502	166216.6
207.21088	3057.8
209.15384	4263.8
211.14761	6767.4
213.16309	12039.2
213.33397	2970.6
215.14256	4229.9
215.17967	14697.0
217.15756	9162.4
217.19473	14523.6
219.17409	6839.3
219.21101	14316.3
223.14647	4527.5
223.8063	2896.8
227.17874	12398.7
229.15981	4201.9
229.19374	8707.7
231.17345	5515.9
231.20979	5997.0
233.15303	6626.3
233.18993	5622.4
239.17882	4091.6
241.19333	11393.5
243.20956	20247.2
245.18979	5762.5
245.2261	33026.2
255.21005	9204.1
257.22607	7759.7
259.20499	4019.8
269.22726	20544.0
271.2421	31593.4
273.21967	3248.5
273.25665	8925.7
283.24039	8945.4
285.25565	5170.0
287.23672	56043.3
295.23923	4953.5
297.25696	16837.0
299.27237	4701.4
309.25476	4013.6
311.27277	29288.0
313.25272	3085.8
315.26843	49950.8
325.28809	4610.5
327.26691	9718.0
329.28351	42290.4
335.27036	7506.7
343.29791	6541.4
347.29425	23527.9
353.28363	32495.5
371.29431	31887.3
389.30542	145719.7
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H04
PEPMASS=389.30527
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -46.0052; sirius atomic difference: -1C, -2H, -2O; buddy atomic difference: -1C, -2H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H04
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H04
SCANS=783
ADDUCT=[M+H]+
EXACTMASS=388.297969673157
FORMULA=N/A
SPLASH=splash10-007a-2809000000-d5a01b87c22c6fce3687
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
55.05469	614.8
56.8723	629.2
57.07039	8674.9
60.95755	571.0
62.62732	565.0
63.17953	628.5
66.34799	668.7
67.0546	3614.2
69.07018	3176.4
71.08588	8509.9
74.1805	612.6
78.16608	571.6
79.0545	925.2
80.39992	548.7
81.07004	4221.5
83.08565	4501.8
85.10131	1402.4
93.06995	896.1
95.08558	4868.3
95.36745	689.7
97.06503	1826.7
97.1014	816.5
105.07018	2585.8
107.08562	1366.9
109.06502	12458.8
109.10136	3118.1
109.72937	724.3
110.06857	863.5
111.04418	2856.0
112.04751	649.2
113.58247	703.9
117.07002	1157.7
119.08584	3046.8
123.0808	1669.8
123.11751	930.9
125.06053	993.9
129.05499	722.8
131.08598	1823.6
133.10147	1009.4
135.08092	4965.1
135.11716	1223.1
137.09656	780.9
143.08595	3088.5
147.08066	4215.1
147.11732	1589.4
149.01794	1375.8
149.02361	30717.4
149.09602	1728.3
151.07549	1531.4
154.37614	794.6
157.1015	1621.5
159.08051	2899.9
159.11729	820.6
160.08873	757.6
161.09645	9569.4
165.09129	9365.7
167.0343	1286.6
173.09683	986.7
175.07574	1750.2
175.11229	917.8
177.09143	21352.0
178.09465	1815.3
185.13326	1292.9
187.11203	1368.0
203.10742	4939.3
203.12924	750.8
241.99748	774.5
263.88446	730.1
275.09982	739.7
275.23721	927.1
311.27289	1544.3
312.91116	797.2
313.25354	898.8
322.57742	763.6
329.28345	3606.5
330.28741	1139.9
347.29486	7370.3
348.29834	1656.7
353.28381	919.9
371.2948	36983.7
372.29788	14497.2
386.34839	839.7
389.30524	58780.6
390.30896	21671.4
390.33496	1514.8
409.87164	674.7
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H05
PEPMASS=389.306732
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=10.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -46.0038; sirius atomic difference: -1C, -2H, -2O; buddy atomic difference: -1C, -2H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H05
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H05
SCANS=784
ADDUCT=[M+H]+
EXACTMASS=388.299432177734
FORMULA=N/A
SPLASH=splash10-0k9l-0219000000-bdac83b2517e8348e5fb
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
51.39793	1003.6
51.39828	1845.5
51.39863	2235.8
51.39898	1964.0
51.39933	1217.3
57.06955	2538.0
57.06996	5229.3
57.07037	7215.7
57.07078	4056.8
57.07119	2087.4
57.07159	622.8
57.81572	1116.8
57.81614	2016.6
57.81656	2480.9
57.81697	2170.0
57.81739	1267.0
71.08379	886.6
71.08436	2993.1
71.08492	6294.9
71.08549	9563.6
71.08606	8526.9
71.08663	4815.9
71.0872	1348.4
71.08777	994.0
75.02407	1020.7
75.02468	1758.5
75.0253	5006.9
75.02592	8456.4
75.02654	8565.4
75.02715	5406.9
75.02776	1884.5
75.02838	601.3
76.18316	1262.7
76.18379	2150.5
76.18443	2520.4
76.18505	2136.8
76.18568	1248.8
77.52905	1827.6
77.5297	2481.0
77.53035	2591.0
77.531	2041.0
77.53164	1115.9
81.06783	734.4
81.06852	2536.0
81.06921	4908.4
81.06991	6451.2
81.0706	6073.4
81.07129	4062.8
81.07198	1846.6
83.08405	2062.4
83.08477	4175.0
83.08549	5593.7
83.0862	5278.4
83.08693	3486.9
83.08765	1534.9
85.09899	1097.7
85.09974	2722.0
85.10048	5657.2
85.10123	8259.4
85.10197	6998.3
85.10271	3252.6
85.10346	1391.0
89.05697	1257.4
89.05777	6090.5
89.05856	14608.4
89.05936	23771.4
89.06016	25941.7
89.06096	17484.8
89.06175	8902.6
89.06255	2340.0
89.06335	484.6
93.03339	944.6
93.03424	1784.8
93.0351	5781.8
93.03594	10103.2
93.0368	13592.5
93.03764	11221.4
93.0385	6572.1
93.03934	2292.9
95.08296	1079.0
95.08384	2861.5
95.08472	5076.1
95.0856	6279.2
95.08648	5592.4
95.08736	3517.6
95.08824	1424.6
97.09846	816.2
97.09937	2306.1
97.10028	4911.4
97.10119	6776.8
97.1021	6388.6
97.103	4092.8
97.1039	1653.8
98.98224	921.2
98.98317	2176.0
98.98411	3013.6
98.98504	2846.0
98.98598	1857.7
107.06824	1912.6
107.06929	3063.2
107.07034	3329.0
107.07139	2433.9
107.07244	989.7
109.09963	1916.6
109.10071	3351.6
109.10179	3822.1
109.10287	3005.5
109.10395	1592.5
109.79906	1618.9
109.80015	2572.4
109.80124	2853.3
109.80233	2242.0
109.80342	1136.8
111.11485	1706.4
111.11597	2993.2
111.11707	3652.7
111.11819	3237.6
111.1193	2032.4
117.06876	1019.2
117.06997	4731.6
117.07117	12358.0
117.07237	20613.6
117.07357	23879.2
117.07478	16669.9
117.07597	8759.7
117.07718	2292.1
117.07838	306.7
117.08921	1414.3
117.09042	2820.6
117.09161	3448.7
117.09282	2872.0
117.09402	1615.3
121.09747	872.1
121.09872	2349.0
121.09999	4142.2
121.10126	5013.9
121.10252	4316.1
121.10378	2595.5
121.10505	957.5
123.11306	677.9
123.11436	2282.3
123.11565	4195.7
123.11695	5226.8
123.11824	4627.6
123.11954	2861.8
123.12083	1144.3
132.06841	1844.8
132.06985	2543.2
132.07129	2627.2
132.07272	2089.0
132.07417	1197.8
133.08028	443.9
133.08174	1749.4
133.08319	7477.8
133.08466	14289.4
133.08611	20117.1
133.08757	16626.2
133.08902	9621.0
133.09047	3179.9
133.09193	543.3
135.11296	1377.8
135.11446	3383.0
135.11595	5357.3
135.11743	5842.0
135.11893	4447.8
135.12041	2224.9
135.1219	562.8
137.12849	787.5
137.13002	2303.3
137.13155	4123.6
137.13307	5000.5
137.13458	4286.6
137.13611	2545.5
137.13763	909.8
147.11345	929.5
147.11513	2193.2
147.11682	3060.7
147.11852	2859.7
147.12021	1734.4
149.02065	1673.0
149.02237	2887.5
149.02409	3341.1
149.02582	2650.5
149.02754	1309.1
149.12941	1717.2
149.13113	3572.9
149.13286	4544.7
149.1346	3868.0
149.13632	2146.4
149.44429	1079.9
149.44603	2637.7
149.44775	3968.4
149.44949	4062.4
149.45122	2829.9
149.45296	1182.4
154.99922	1208.7
155.00105	2051.9
155.00288	3312.2
155.00471	12802.3
155.00655	45938.8
155.00838	91292.1
155.01021	137773.0
155.01204	131113.7
155.01387	82820.2
155.0157	38049.4
155.01753	10660.7
155.01936	3510.7
155.02119	2677.4
155.02303	1351.4
163.14247	1234.0
163.14445	3079.6
163.14642	4969.7
163.14841	5583.8
163.15038	4389.7
163.15236	2280.8
163.15433	692.4
164.07141	1252.8
164.07341	2317.8
164.07539	2904.5
164.07739	2596.6
164.07939	1625.6
167.59781	1787.1
167.59987	2790.6
167.60191	3032.5
167.60397	2355.3
167.60603	1249.3
170.11179	1534.5
170.11389	3217.2
170.116	4726.2
170.1181	5112.3
170.12019	4104.9
170.1223	2362.0
170.1244	847.2
177.10515	899.2
177.10738	1931.9
177.10962	5000.8
177.11185	8280.5
177.11409	8729.9
177.11632	5721.3
177.11856	2396.2
177.12079	904.2
177.16104	2068.0
177.16328	3021.8
177.16553	3106.0
177.16776	2241.6
177.17	1027.4
184.06653	823.1
184.06889	2244.0
184.07126	3995.6
184.07362	4876.5
184.076	4164.0
184.07837	2357.8
184.08073	653.7
187.14355	1997.1
187.14598	3431.3
187.14841	3913.8
187.15083	3054.3
187.15327	1504.1
193.11565	1792.1
193.11819	2889.8
193.12074	3121.7
193.12329	2304.3
193.12584	1024.8
195.11128	951.7
195.11386	2172.1
195.11646	8703.1
195.11903	21897.2
195.12163	36051.9
195.12421	40716.1
195.1268	28057.3
195.12938	14624.3
195.13196	4038.9
195.13455	1198.9
199.16203	1398.9
199.1647	3769.6
199.16736	6879.3
199.17003	9325.1
199.1727	7277.0
199.17535	4051.6
199.17802	1283.2
219.19748	310.1
219.20055	1597.4
219.20363	6134.5
219.20671	13228.7
219.20978	20815.4
219.21286	21161.6
219.21594	13623.0
219.21902	6515.6
219.22211	1666.0
219.22517	283.0
235.19905	1967.5
235.20247	3444.0
235.20589	4128.9
235.2093	3431.2
235.21274	1830.3
237.19943	978.9
237.2029	1719.5
237.20636	2150.9
237.20982	7461.1
237.21329	27719.9
237.21675	58820.9
237.22021	92252.8
237.22368	93886.6
237.22716	61130.6
237.23062	29975.4
237.23409	8635.0
237.23755	2976.2
237.24101	2453.1
237.24448	1682.0
237.24794	1474.5
245.16333	46.0
245.16698	2334.1
245.17062	6379.7
245.17426	10625.7
245.1779	11032.3
245.18155	7274.0
245.18518	3657.1
245.18883	711.7
247.23354	1799.5
247.23721	3812.9
247.24091	5388.0
247.2446	5381.2
247.24828	3801.0
247.25197	1754.4
248.23952	1674.4
248.24323	3017.9
248.24693	3595.4
248.25064	3030.8
248.25435	1773.5
263.22379	801.8
263.22784	2111.7
263.23187	4849.8
263.23593	7969.1
263.23999	7733.4
263.24405	4581.7
263.24808	1611.1
263.25214	747.9
268.14859	1380.6
268.15274	2929.2
268.15692	4178.5
268.16107	4351.7
268.16525	3352.1
268.1694	1817.1
274.19623	100.4
274.20053	2352.0
274.20483	8815.4
274.20914	16934.7
274.21344	24797.2
274.21777	22546.4
274.22208	13991.2
274.22638	6190.2
274.23068	1660.8
274.23499	8.0
283.25186	1397.6
283.25638	3077.8
283.26089	6503.8
283.26541	7410.5
283.26993	3887.9
283.27444	2026.1
283.27899	652.2
286.14548	944.5
286.15005	1957.3
286.15466	6575.4
286.15924	21845.8
286.16382	42288.0
286.16843	62850.3
286.173	58850.9
286.17761	36636.1
286.18219	16199.7
286.1868	3821.2
286.19138	314.0
302.23813	2308.1
302.2431	3801.6
302.24808	4198.0
302.25308	3185.2
302.25806	1542.0
304.14597	1382.2
304.151	1627.5
304.15601	1791.6
304.16104	5942.2
304.16608	22832.2
304.17111	59634.4
304.17615	99396.0
304.18118	119306.8
304.18622	86687.0
304.19125	48135.3
304.19629	14632.7
304.20129	3266.3
304.20633	883.1
304.2164	174.5
304.22144	2557.2
304.22644	4946.0
304.23148	6087.7
304.23651	5862.5
304.24155	2394.2
304.24658	820.0
305.2204	1491.4
305.22546	3777.9
305.23053	6124.3
305.23557	6916.0
305.24063	5548.7
305.2457	3041.1
305.25076	1012.0
306.21924	1067.5
306.2243	2490.7
306.2294	3717.1
306.23447	3947.2
306.23956	3034.4
306.24463	1594.3
309.16309	977.3
309.16824	3877.4
309.1734	13528.6
309.17856	27430.4
309.18372	41986.5
309.18887	41334.7
309.19403	26455.7
309.19919	12422.9
309.20435	3180.3
309.2095	577.7
322.1767	1261.4
322.18219	3161.9
322.18768	4903.8
322.19318	5292.3
322.19864	4044.2
322.20413	2107.3
322.94049	1341.4
322.94598	2454.2
322.95151	2949.0
322.957	2507.5
322.96249	1459.7
327.17032	1153.3
327.17593	5100.5
327.18155	20142.7
327.18716	43958.5
327.19278	69706.9
327.19836	72996.6
327.20398	48240.7
327.20959	24238.0
327.21521	6836.5
327.22083	1738.4
327.22644	996.5
328.24551	33.0
328.25116	1909.4
328.25677	6680.8
328.26242	11781.7
328.26807	15347.4
328.27371	11768.6
328.27936	6730.2
328.285	1901.2
328.29065	67.1
329.25732	2061.2
329.263	4256.0
329.26868	5608.8
329.27432	5054.0
329.28	3011.1
329.28568	1088.1
332.12637	983.9
332.13211	3024.9
332.13785	5424.1
332.14359	6602.4
332.14935	5630.6
332.15509	3245.8
332.16083	1130.6
346.25494	813.2
346.26108	3813.8
346.26718	9018.1
346.27328	14687.4
346.27939	16655.6
346.28552	11738.6
346.29163	6309.9
346.29773	1733.2
346.30386	245.5
347.25757	552.1
347.2637	3389.5
347.26984	8052.0
347.276	13071.0
347.28214	13766.7
347.28827	9146.1
347.2944	4572.9
347.30054	1587.7
348.26746	1773.6
348.27362	2942.8
348.27979	3436.1
348.28595	2983.9
348.29211	1880.8
350.19882	1358.5
350.20502	3356.9
350.21124	5148.8
350.21747	5033.7
350.22369	3186.5
350.22989	2087.7
350.23611	3348.4
350.24234	8077.6
350.24854	13003.7
350.25476	13897.5
350.26099	9187.2
350.26721	4421.2
350.27341	822.8
366.19202	1718.8
366.19864	2847.4
366.20529	3660.0
366.21194	3531.6
366.2186	2415.4
366.2319	1190.1
366.23853	2708.6
366.24518	4736.8
366.25183	5700.2
366.25848	4907.9
366.26514	3027.8
366.27179	1254.9
366.72507	1033.5
366.73172	3663.7
366.73837	11507.3
366.74506	21063.7
366.75171	30033.4
366.75836	26843.2
366.76505	16433.3
366.7717	6814.9
366.77835	1240.7
367.21765	670.1
367.22433	2359.8
367.23102	9384.0
367.2377	23107.8
367.24435	37814.1
367.25104	44203.8
367.25772	31822.9
367.2644	17658.0
367.27106	5352.2
367.27774	905.3
367.71994	400.0
367.72662	2372.5
367.73331	7777.7
367.73999	15248.4
367.74667	23050.4
367.75336	22781.3
367.76007	14642.6
367.76675	7041.1
367.77344	1423.8
368.22769	897.0
368.23438	2052.9
368.24109	5524.0
368.2478	9213.9
368.25449	11560.3
368.2612	10481.9
368.26788	7137.9
368.2746	2409.4
368.28131	1014.0
369.22833	1093.9
369.23508	2942.2
369.24179	4563.0
369.24854	5773.8
369.25525	3064.0
369.26199	1255.9
369.30237	1178.2
369.30911	3537.1
369.31583	5436.6
369.32257	5416.3
369.32928	3704.6
369.33603	1725.8
369.73239	1713.1
369.73914	7433.4
369.74588	14670.2
369.75262	21586.8
369.75937	19536.0
369.76611	12070.6
369.77286	5248.9
369.7796	1465.5
370.23282	1200.9
370.23956	4917.8
370.24634	9420.1
370.25308	13751.8
370.25986	12595.9
370.2666	7813.1
370.27338	3408.5
370.28012	724.2
370.29388	1681.2
370.30066	2680.3
370.3074	4297.6
370.31418	5789.6
370.32092	5970.6
370.3277	4458.0
370.33444	2250.9
371.19443	2223.3
371.2012	3712.7
371.20801	5034.8
371.21478	5978.0
371.22156	5978.0
371.22836	4471.3
371.23514	2108.2
371.26221	1160.1
371.26901	3123.1
371.27579	12585.9
371.28259	34660.0
371.28937	58870.7
371.29614	70308.5
371.30295	50138.2
371.30972	26930.0
371.3165	8275.6
371.3233	3512.1
371.33014	3688.9
371.33691	3127.1
371.34372	1816.1
371.35049	406.2
372.21402	2575.9
372.22083	4014.0
372.22763	4283.2
372.23447	3024.3
372.24127	1265.5
372.26929	495.8
372.27609	2049.0
372.28293	7593.4
372.28973	15567.1
372.29654	23894.7
372.30334	22493.6
372.31018	13939.5
372.31699	6065.0
372.32379	1918.5
372.3306	1628.0
373.20361	1508.3
373.21048	2933.1
373.21732	4132.6
373.22415	4478.7
373.23099	3803.3
373.23782	2482.2
373.28568	943.3
373.29251	4397.6
373.29935	9711.8
373.30618	15389.7
373.31305	15735.1
373.31989	10243.8
373.32672	4970.9
373.33356	1417.1
387.2514	783.6
387.25864	1759.2
387.26584	3326.3
387.27307	7804.3
387.2803	6941.7
387.28754	4875.5
387.29477	3201.4
387.30301	5160.0
387.31024	15639.1
387.31747	29622.0
387.32468	43049.1
387.33191	38110.4
387.33914	22737.1
387.34637	8548.5
387.35361	1192.5
387.74338	1447.0
387.75061	3356.1
387.75787	5037.2
387.76511	5401.6
387.77234	4239.2
387.7796	2382.2
388.24356	1063.6
388.25082	2550.4
388.25806	3855.5
388.26532	4474.5
388.27258	7611.7
388.27985	5822.1
388.28711	3870.6
388.29434	2791.3
388.30161	4474.9
388.30887	13161.5
388.31613	27159.4
388.32339	41052.1
388.33066	42349.5
388.33789	29171.0
388.34515	13191.2
388.35242	3218.9
388.35968	693.5
388.36694	3605.5
388.37421	15635.6
388.38147	38698.0
388.3887	64261.6
388.39597	74278.3
388.40323	52692.5
388.41049	28689.9
388.41776	8117.7
388.42502	1475.7
389.20312	543.2
389.21039	4009.2
389.21768	5343.2
389.22498	8369.2
389.23224	4285.5
389.23953	605.5
389.24683	19341.0
389.25412	52865.4
389.26138	89886.5
389.26868	94752.6
389.27597	62094.6
389.28323	31109.7
389.29053	34260.4
389.29782	63843.3
389.30511	94320.3
389.31238	81347.0
389.31967	48049.4
389.32697	18223.7
389.33426	4619.1
389.34152	6388.9
389.34882	3730.5
389.38525	9849.4
389.39255	17795.1
389.39984	21223.6
389.40714	15868.9
389.4144	8009.2
389.42169	1828.6
389.74991	679.1
389.7572	2182.6
389.7645	6119.3
389.77182	8647.0
389.77911	7644.4
389.78641	4586.5
389.7937	1913.3
389.80099	707.4
390.26862	415.4
390.27591	17032.9
390.28323	34443.6
390.29056	56962.3
390.29785	81844.7
390.30518	72083.3
390.3125	45884.9
390.31979	23901.1
390.32712	27370.3
390.33444	44845.2
390.34174	52258.2
390.34906	30620.7
390.35638	9244.9
390.75903	1719.8
390.76636	3028.1
390.77368	3807.5
390.78101	3607.0
390.78833	2510.5
391.19983	823.2
391.20715	6990.6
391.21451	16521.5
391.22183	26063.5
391.22919	28462.7
391.23651	19808.4
391.24387	10330.9
391.25122	534.8
391.30176	9459.3
391.30911	27687.0
391.31644	51581.4
391.32379	79692.8
391.33112	102826.4
391.33847	113917.7
391.34583	91912.1
391.35315	54873.8
391.3605	18937.5
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H06
PEPMASS=389.306976
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=10.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -46.0035; sirius atomic difference: -1C, -2H, -2O; buddy atomic difference: -1C, -2H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H06
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H06
SCANS=785
ADDUCT=[M+H]+
EXACTMASS=388.299676318359
FORMULA=N/A
SPLASH=splash10-0f79-0119000000-e79e594390d6a133b75c
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
51.63326	1064.7
51.63361	1989.7
51.63396	2325.2
51.63431	1878.4
51.63466	1003.0
52.71158	1448.8
52.71194	2284.7
52.71231	2506.2
52.71267	1984.5
52.71303	1064.6
55.17212	957.0
55.17251	1803.7
55.1729	2186.8
55.17329	1854.5
55.17368	1046.6
57.06915	1208.8
57.06955	2545.9
57.06996	3811.7
57.07037	4074.4
57.07078	3073.8
57.07119	1491.3
58.77572	1185.6
58.77615	2057.2
58.77658	2340.5
58.777	1862.5
58.77743	971.0
69.06926	1928.8
69.06981	3113.2
69.07035	3401.8
69.0709	2572.7
69.07144	1246.9
71.08379	988.1
71.08436	3270.5
71.08493	6276.9
71.08549	9047.7
71.08607	7847.9
71.08663	4546.1
71.0872	1858.1
71.08777	703.4
75.02469	1481.4
75.0253	3741.9
75.02592	5911.2
75.02654	6375.5
75.02715	4773.4
75.02777	2372.4
75.02838	759.5
81.06853	1353.6
81.06921	2736.6
81.06991	3512.0
81.0706	3080.8
81.0713	1783.0
83.08334	1333.1
83.08405	3216.6
83.08477	5328.4
83.08549	6353.7
83.08621	5563.0
83.08693	3506.1
83.08765	1490.4
83.84277	1221.2
83.8435	2144.6
83.84423	2467.6
83.84496	2054.8
83.84569	1257.9
89.0568	46.3
89.0576	2530.1
89.0584	6875.8
89.0592	11629.5
89.05999	13102.6
89.06079	9030.7
89.06158	4720.5
89.06238	1463.3
89.06318	583.1
93.03422	1320.3
93.03507	3836.6
93.03592	6802.5
93.03677	8463.2
93.03762	6193.9
93.03848	3364.3
93.03932	1132.6
95.08385	1435.3
95.08472	3139.8
95.0856	4252.2
95.08648	3918.1
95.08736	2447.3
95.08824	933.1
97.09846	1002.2
97.09937	2622.9
97.10028	4591.7
97.10119	5627.8
97.1021	4885.9
97.103	2865.1
97.10391	976.0
105.06757	890.1
105.0686	2407.4
105.06962	3607.4
105.07064	3645.5
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ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
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BEGIN IONS
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ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
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SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
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ADDUCT=[M+H]+
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FORMULA=N/A
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MS2_EXPLAINED_INTENSITY=N/A
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303.30435	2893.9
329.28543	12290.8
347.25952	4502.5
347.29523	230041.1
373.27368	2683.2
391.28543	33410.5
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H09
PEPMASS=390.174772
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -45.1357); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H09
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H09
SCANS=788
ADDUCT=[M+H]+
EXACTMASS=389.167472020377
FORMULA=N/A
SPLASH=splash10-0005-2229000000-db85e3ae7bf49397092e
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
52.89841	1870.9
59.01241	4175.4
61.642	2013.9
61.98687	2601.9
74.77654	1947.4
76.29584	2034.2
83.04887	2522.5
89.02304	32638.0
91.90695	17011.4
121.02844	2361.4
155.29135	2451.5
197.07368	55006.2
197.09088	2616.9
201.03783	2628.4
204.08466	2438.2
223.17014	5348.7
228.03955	22555.0
238.35759	2479.2
272.31113	2500.5
274.66724	2368.9
275.23953	9076.3
329.2854	12014.2
347.29663	105738.7
373.27417	4078.3
391.15176	38397.0
391.28699	46687.7
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H0A
PEPMASS=390.172974
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -45.1375); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H0A
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H0A
SCANS=789
ADDUCT=[M+H]+
EXACTMASS=389.1656740367381
FORMULA=N/A
SPLASH=splash10-0005-2629000000-d19934b8c10bd250dc9d
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
54.0606	2164.4
54.61914	1790.4
58.84731	1985.8
59.01199	4849.0
61.98659	5396.4
89.02262	20704.0
91.90704	11282.8
102.95512	2789.5
108.56059	2298.6
112.98407	5275.6
114.61082	2336.7
147.10123	2518.2
152.57664	2217.6
178.70097	2247.9
182.98097	3002.2
197.07294	114227.3
223.16983	3491.8
228.03773	42969.1
237.84134	2251.7
243.49634	2614.6
263.94113	2548.7
301.95496	2214.1
329.2854	5195.2
347.2951	62606.0
373.27405	2918.4
391.15005	85724.1
391.28394	31358.9
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H0B
PEPMASS=390.301702
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -45.0088; sirius atomic difference: -2C, -3H, 1N, -2O; buddy atomic difference: -2C, -3H, 1N, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H0B
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H0B
SCANS=790
ADDUCT=[M+H]+
EXACTMASS=389.294401988039
FORMULA=N/A
SPLASH=splash10-004l-0907000000-153dce83baa95220be5a
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
51.16362	1898.7
59.01217	11073.2
89.02254	3303.5
91.99744	2817.6
128.07024	260819.9
129.07332	12608.7
223.17119	3172.2
231.34492	2819.7
255.23303	3438.8
329.28458	5700.2
342.70239	3349.3
347.29572	40623.3
390.30191	90929.9
391.28458	98692.5
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H0C
PEPMASS=391.001465
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -44.309); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H0C
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H0C
SCANS=791
ADDUCT=[M+H]+
EXACTMASS=389.99416484375
FORMULA=N/A
SPLASH=splash10-014i-1089000000-8ee15894e129320f4a15
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive HF
IONIZATION=ESI
CHROMATOGRAPHY=LC
51.58069	1714.9
59.21527	1703.0
60.68724	1935.8
79.95644	5030.8
80.96401	2878.3
89.88092	2348.6
113.75816	2125.9
141.87292	1763.3
174.87726	1794.2
215.70131	1767.2
216.98878	9714.4
225.13753	2873.2
240.98938	1943.9
244.98517	2108.2
254.98578	4424.4
256.98486	1869.8
264.98901	2933.5
266.98654	64012.0
286.99277	20414.8
290.9866	2398.6
302.98605	6757.7
304.98331	14182.2
311.00681	2191.0
322.99323	2411.1
323.16837	13289.8
329.28363	2825.8
330.97913	9124.8
340.98294	2996.7
347.29843	3852.9
350.98636	11793.6
370.98816	6562.6
390.97928	21199.5
391.12268	5682.7
391.19049	1812.6
391.29437	14197.5
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H0D
PEPMASS=391.00116
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -44.3093); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H0D
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H0D
SCANS=792
ADDUCT=[M+H]+
EXACTMASS=389.993859667969
FORMULA=N/A
SPLASH=splash10-014i-6095000000-ec9328331d4bc882e789
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive HF
IONIZATION=ESI
CHROMATOGRAPHY=LC
65.17398	1789.8
69.26969	1579.7
78.91783	15231.6
79.95657	3219.1
80.08864	1734.4
80.11148	1739.3
80.91594	22761.0
80.96403	4457.9
89.86926	1783.2
96.95887	7723.5
115.91923	1812.0
216.98856	7316.0
219.00743	2013.7
219.79024	10306.7
254.98524	3852.3
266.98654	47863.6
286.99222	14653.6
302.98648	2133.3
303.16055	3182.5
304.98285	5966.9
306.99759	2829.9
329.28473	3335.4
330.98175	4463.6
347.29721	2235.0
350.98712	2770.9
370.98032	2851.3
374.33408	1998.1
390.78363	3901.2
390.97827	11526.1
391.17612	2578.5
391.28732	6847.3
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H0E
PEPMASS=391.141
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -44.1695); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H0E
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H0E
SCANS=793
ADDUCT=[M+H]+
EXACTMASS=390.1337
FORMULA=N/A
SPLASH=splash10-0006-0059000000-04f41b607de3fca4dc30
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
182.92349	790.5
184.95984	2953.7
190.99388	909.2
191.01979	16749.5
192.02333	554.2
195.06631	759.9
199.00612	508.5
199.17046	992.2
206.94186	6354.6
209.00423	567.1
213.00174	2055.7
216.01939	476.3
217.01608	35038.6
222.91576	1527.4
223.17036	480.7
226.90503	457.8
227.20172	1715.3
228.94978	565.6
228.97549	874.3
234.98373	5005.0
236.10558	2354.9
239.37097	397.7
240.92606	406.4
248.95248	5237.8
255.23302	26695.9
256.23676	628.3
259.02585	635.7
264.92624	808.1
266.96295	1568.5
270.96021	3597.9
279.23315	2944.1
281.24857	3530.7
283.2644	9729.1
286.95615	497.1
292.94232	10902.6
294.9393	421.6
297.22104	3925.3
301.12094	677.2
301.28763	592.4
303.23334	729.2
305.70825	433.1
308.91641	1949.3
309.05603	364.7
309.15314	4247.8
309.17444	1404.4
309.2052	505.8
309.28003	4208.2
321.04932	1555.2
329.17471	386.8
329.28525	2182.1
331.26437	5183.3
332.96075	612.2
336.93225	866.7
347.22333	520.6
347.25931	787.1
347.29578	27409.0
347.33215	563.3
353.17896	590.9
354.94324	617.0
355.15933	521.0
355.28543	455.1
373.27469	2171.2
391.03262	38923.2
391.13516	920.9
391.15411	430.8
391.17746	2003.3
391.25131	2809.8
391.28571	59271.8
391.32205	10427.8
391.35849	48004.9
391.37198	681.8
409.29602	705.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H0F
PEPMASS=391.145172
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -44.1653); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H0F
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H0F
SCANS=794
ADDUCT=[M+H]+
EXACTMASS=390.137872119141
FORMULA=N/A
SPLASH=splash10-0005-0009000000-39832214fa73501dac91
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
68.99483	939.8
74.81271	586.3
106.04262	1121.3
107.05032	709.8
116.99554	684.5
119.04949	2152.7
121.02961	6094.0
124.01716	594.4
137.02332	709.2
152.3165	595.0
168.99164	635.0
170.67741	594.1
183.5067	529.8
198.25665	585.4
205.15993	1042.1
216.98976	3598.3
233.15416	1415.7
244.98294	727.8
266.98428	11790.5
286.99036	3776.1
290.98846	803.8
302.98593	984.3
308.23068	925.2
309.23404	897.5
316.67972	691.7
317.28345	6526.6
319.19089	3064.3
319.26663	1194.7
329.28464	7303.0
343.26047	836.0
345.27838	65892.1
345.32678	862.8
346.28442	1025.0
347.29526	180527.5
350.98944	758.1
353.17014	2201.0
355.16605	6414.8
370.99121	926.6
390.26962	1138.9
391.00198	1066.6
391.17804	1176.7
391.28821	172592.7
411.0983	763.2
413.52838	653.8
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H0G
PEPMASS=391.152222
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -44.1583); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H0G
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H0G
SCANS=795
ADDUCT=[M+H]+
EXACTMASS=390.144921679688
FORMULA=N/A
SPLASH=splash10-0005-1739000000-e78ec51fb60770bd9ef0
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
59.01246	9513.4
61.98696	3621.9
70.5647	1906.6
75.61388	2090.4
75.73598	2671.0
78.73022	2277.0
81.87231	2525.0
91.90797	11721.6
112.98404	2855.3
115.4913	2994.1
132.46939	2230.3
151.96828	2359.5
194.07628	4435.2
197.07378	216978.8
198.07784	11316.5
202.81206	2689.9
228.03848	103167.7
229.04111	5068.3
233.76797	2266.5
235.72562	2755.3
242.16652	2765.5
329.28568	10051.1
347.2963	38338.6
373.27353	4356.4
391.1524	156440.9
391.20514	4377.0
391.28766	35406.3
392.15445	26144.5
407.21262	2533.7
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H0H
PEPMASS=391.178467
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -44.132); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H0H
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H0H
SCANS=796
ADDUCT=[M+H]+
EXACTMASS=390.171166796875
FORMULA=N/A
SPLASH=splash10-0btd-1179000000-94103d8a7b6e93035ddd
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Orbitrap Fusion Lumos
IONIZATION=ESI
CHROMATOGRAPHY=LC
59.01377	23101.6
78.95929	12804.5
83.04991	10206.5
97.06645	10831.4
139.07651	13123.2
152.99615	20950.8
178.28825	38334.8
195.06767	15948.4
201.27975	9700.1
219.05753	9263.8
255.23364	189347.5
263.12952	176431.9
281.13959	22819.4
289.14746	10147.0
293.02448	10980.4
317.48236	9270.2
329.28595	21337.4
330.6608	11117.1
347.29645	142132.2
373.22464	16604.2
373.27606	72909.5
391.18604	20851.3
391.28696	212298.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H0I
PEPMASS=391.19193
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -44.1186); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H0I
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H0I
SCANS=797
ADDUCT=[M+H]+
EXACTMASS=390.184629928445
FORMULA=N/A
SPLASH=splash10-0005-2139000000-63747b23499cd015baee
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive HF
IONIZATION=ESI
CHROMATOGRAPHY=LC
57.03354	7571.3
59.01289	11926.3
63.96153	2634.1
71.01293	2063.4
71.04891	4242.8
73.02846	4191.2
74.59715	2298.2
79.95628	14159.4
80.96425	18754.0
83.04915	3296.6
85.02798	1861.5
85.06517	3658.2
96.95905	29576.1
99.08025	2132.9
109.06478	2162.9
113.31711	2114.4
116.92764	4286.3
123.08031	2255.1
125.09684	2977.9
129.06992	6077.0
131.08611	6191.1
140.99634	2160.1
156.58717	2424.0
167.08588	3222.2
168.52451	1947.3
179.14383	2569.6
185.13225	9654.0
187.07497	2166.8
192.9894	1992.1
193.01379	2371.8
216.98906	10699.4
219.17509	2098.6
220.88785	6076.5
236.99731	2205.4
244.98389	2886.0
254.98672	3894.3
256.98438	1953.4
259.20786	3480.9
261.07715	2585.7
264.99091	2364.5
266.95386	2482.9
266.98642	80302.1
267.99088	3900.7
275.23975	2202.3
279.5087	2197.8
285.18811	2471.8
285.22269	3033.3
286.99261	27205.9
290.98602	3680.9
301.19382	2299.7
301.25311	2579.8
302.98578	4260.5
303.10504	2304.5
303.1402	4348.5
303.20239	4060.6
303.23291	7469.9
303.27066	6171.6
304.98331	11690.5
306.99319	2438.1
311.12836	3481.6
323.22354	3125.4
329.24808	7037.0
329.28677	3790.3
330.98035	12037.3
331.08331	3090.3
340.9827	2608.6
347.1293	2601.5
347.202	180392.9
347.25632	17753.7
347.29834	8193.0
350.98621	12621.3
365.12347	2055.2
370.99203	8934.2
373.27432	8185.8
390.979	21218.8
391.12305	5308.4
391.19864	27176.8
391.25134	11232.5
391.29236	62860.6
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H0J
PEPMASS=391.196075
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -44.1144; sirius atomic difference: -9C, -17H, 3F, 4N, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H0J
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H0J
SCANS=798
ADDUCT=[M+H]+
EXACTMASS=390.188775439453
FORMULA=N/A
SPLASH=splash10-001i-0119000000-a6dc1609363e200bdd5d
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap Velos
IONIZATION=ESI
CHROMATOGRAPHY=LC
95.04794	5.4
99.07121	2.8
109.10416	6.7
113.02888	17.5
123.1866	3.1
129.06522	10.6
135.15781	7.2
137.02896	4.7
145.0032	5.4
151.18134	8.9
155.17155	6.6
158.95712	6.6
165.16052	3.9
166.69566	4.8
169.17868	3.9
171.16095	5.2
176.16937	6.8
176.85684	1.6
181.05356	9.8
183.19089	5.8
185.23779	2.5
187.12854	9.2
188.08694	12.1
201.24496	6.2
205.26147	2.4
211.1217	11.4
221.10983	4.2
223.44675	3.8
225.12891	15.1
226.11041	4.2
230.14127	10.0
231.9722	3.0
235.93674	7.7
243.18274	12.4
246.11212	3.4
259.19714	16.1
260.08105	7.5
261.25488	7.1
264.1048	5.4
286.25861	8.8
288.9325	4.9
290.36569	2.3
297.44226	2.9
299.30804	17.1
301.44458	9.5
309.15527	40.5
315.23322	35.9
323.22147	10.6
328.18277	17.0
329.28012	7.4
331.27365	306.4
331.91257	20.3
333.16214	257.4
333.98169	7.7
339.32578	7.3
340.53406	7.0
341.34015	2.8
345.20084	15.3
347.28873	21.7
348.03732	9.7
355.25586	6.6
357.27237	80.9
359.26715	14.7
360.35153	11.4
364.23648	10.9
373.28568	119.1
374.02524	4.1
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H0K
PEPMASS=391.197479
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -44.113; sirius atomic difference: -8C, -12H, 4O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H0K
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H0K
SCANS=799
ADDUCT=[M+H]+
EXACTMASS=390.190179248047
FORMULA=N/A
SPLASH=splash10-05n1-9468000000-8b127404add02678fbf3
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Orbitrap Exploris 120
IONIZATION=ESI
CHROMATOGRAPHY=LC
50.38053	348.0
51.11496	338.3
57.03456	19443.2
57.03548	703.3
59.01384	4819.7
61.98838	772.9
62.79864	370.5
66.74703	418.6
68.99574	1946.3
69.03465	1147.7
70.05944	393.1
70.99392	395.2
71.01383	2862.8
71.05028	1280.3
73.02948	4782.2
75.00878	738.9
77.3909	339.6
78.56907	362.2
78.91885	4455.7
78.95908	908.9
79.15087	364.3
80.91681	7257.3
80.96516	2785.2
81.03465	460.4
83.01386	498.6
83.05019	1918.8
85.02945	2141.0
85.06587	607.1
86.98876	455.1
87.00693	379.3
87.00723	254.5
87.00873	25040.3
87.04525	1075.7
89.02439	736.8
91.45966	365.5
94.99503	544.9
95.0502	8017.6
95.05197	511.4
96.0219	395.2
96.9602	806.3
97.02953	722.6
97.06587	10024.7
98.03738	603.7
99.00864	583.1
99.04513	8144.2
101.02444	991.7
107.05035	412.5
109.02959	582.3
109.06601	1503.8
111.04523	2514.1
111.08159	591.3
112.98562	5141.5
113.06081	11548.4
115.04017	913.9
116.9287	457.7
120.82291	320.4
121.06597	424.7
123.04529	611.3
125.06103	1556.8
125.09721	711.5
127.0401	2847.7
127.0766	846.8
128.99712	446.2
129.05588	2273.8
135.08165	722.7
137.06081	1601.1
137.09737	687.8
139.0766	1182.9
141.05589	432.7
143.07135	5923.4
143.07431	441.1
145.05061	2999.1
151.07648	474.2
153.09213	483.2
155.07149	945.3
159.0661	1957.2
164.9967	386.2
165.12872	681.6
166.20355	350.5
167.07156	577.0
169.08707	723.5
170.98726	465.7
183.10268	533.3
185.08202	1704.7
190.99278	444.5
199.09787	956.9
201.07126	1703.2
201.07651	591.2
202.0731	270.3
202.0788	15976.5
203.01263	348.3
203.07442	650.2
203.08215	1634.3
203.08736	3097.1
203.09254	612.5
207.00618	496.0
214.99373	421.1
216.98955	2123.6
221.00357	619.6
222.63657	385.9
223.01894	483.2
227.01279	786.8
234.9826	504.6
236.99622	456.1
238.99419	394.9
243.12419	868.0
243.85893	397.0
244.98473	1227.9
245.00348	368.9
246.9821	574.4
247.0	499.8
247.01917	1210.5
248.99808	374.0
253.21733	5045.7
254.98694	456.5
256.98447	419.7
259.11868	4265.7
262.99454	818.4
263.01199	1014.8
264.99072	1389.6
266.98621	21497.1
267.00552	551.2
267.02545	719.9
267.98972	590.2
270.98212	586.6
270.99936	397.0
276.83334	561.2
282.98163	762.9
283.00067	1150.4
284.99655	472.3
286.99246	9967.6
290.98862	1492.1
294.98221	374.6
299.15042	1038.2
301.16663	541.5
302.98651	1925.7
304.98337	2624.6
305.00201	406.3
306.9816	991.7
306.9989	2941.4
310.97693	1211.7
310.99448	2384.7
311.01236	420.7
322.99347	911.9
323.16867	10962.3
323.1803	528.8
323.25906	1761.5
326.98758	672.2
327.00687	438.0
327.27377	423.3
329.2851	569.6
330.98172	4163.3
331.00061	1991.9
331.01886	575.8
331.17694	438.0
333.09305	339.0
333.15573	6079.6
335.01483	345.9
341.42477	352.0
345.1553	1786.0
345.20547	488.2
345.22839	373.1
345.24316	462.8
346.99368	393.6
347.2019	842.6
347.25977	1465.0
347.29636	1123.7
350.97415	657.4
350.98801	3561.3
351.00754	1167.8
351.02579	405.2
353.26917	498.1
357.1925	1533.4
359.22421	361.1
363.01355	331.1
370.97678	1833.0
370.99463	3509.1
371.01392	792.1
373.18765	560.0
390.78311	4439.7
390.98215	3838.3
391.00183	4178.8
391.02094	1573.2
391.06061	3237.7
391.09735	708.9
391.11868	359.8
391.13989	1007.3
391.16223	401.4
391.17719	882.5
391.1972	12116.7
391.21478	1781.0
391.23322	1955.7
391.25116	6399.6
391.2851	5685.4
392.16666	330.8
396.8963	347.3
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H0L
PEPMASS=391.202821
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -44.1077; buddy atomic difference: -2C, -16H, 2N, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H0L
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H0L
SCANS=800
ADDUCT=[M+H]+
EXACTMASS=390.195520998196
FORMULA=N/A
SPLASH=splash10-052f-1029000000-7a1fc346c090f2679083
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=SCIEX
INSTRUMENT_MODEL=TripleTOF 5600
IONIZATION=ESI
CHROMATOGRAPHY=LC
58.83498	0.0
59.0182	1.7
59.04081	0.0
59.04816	0.0
59.05514	0.0
59.09425	0.0
59.23484	0.0
59.59061	0.0
59.65928	0.0
68.99614	0.0
78.98642	0.0
111.0834	0.0
112.98656	0.0
113.48467	0.0
141.01797	0.3
141.04961	0.0
141.0957	0.0
152.99338	0.1
163.03435	0.0
164.08405	0.0
167.11464	0.0
181.01904	0.0
185.07225	0.0
217.11427	0.0
221.14684	0.0
223.16437	0.0
226.47118	0.0
227.20134	1.8
249.19231	0.0
253.145	0.0
253.21687	0.1
255.2319	0.6
255.26353	0.1
262.82632	0.0
270.92191	0.0
275.24988	0.0
283.26245	0.2
285.16473	0.0
293.17276	0.1
293.22366	0.0
295.18829	0.0
295.20169	0.0
295.24292	0.1
299.1955	0.1
309.20416	2.5
309.24652	0.1
309.29352	0.0
313.25327	0.2
327.23181	0.0
327.29437	0.0
329.12143	0.0
329.28122	0.2
331.15775	0.0
331.19241	0.0
331.2645	1.0
331.3013	0.0
345.27432	0.1
347.29614	1.1
373.25992	0.0
373.2829	0.1
388.44684	0.1
388.7724	0.0
389.49771	0.0
390.03754	0.1
390.11499	0.0
390.81949	0.1
391.02017	0.0
391.1019	0.0
391.15277	0.0
391.21368	1.2
391.28699	6.3
391.35657	0.1
391.42221	0.0
394.70471	0.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H0M
PEPMASS=391.209947
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -44.1006; sirius atomic difference: -5C, -12H, 2N); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H0M
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H0M
SCANS=801
ADDUCT=[M+H]+
EXACTMASS=390.20264742493504
FORMULA=N/A
SPLASH=splash10-0006-0029000000-87d068ec20c306f9cdc3
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=SCIEX
INSTRUMENT_MODEL=TripleTOF 5600
IONIZATION=ESI
CHROMATOGRAPHY=LC
59.01696	0.5
59.03631	0.1
141.01619	0.2
152.99164	0.1
153.01067	0.0
214.91171	0.0
223.16792	0.0
227.19968	1.8
255.23212	1.4
255.25441	0.0
259.12622	0.0
297.18005	0.0
309.20355	2.4
329.28247	0.3
330.9975	0.0
331.19009	0.1
331.26917	0.3
347.29465	1.1
372.93228	0.1
373.27322	0.2
390.07062	0.1
391.05386	0.1
391.12924	0.1
391.22046	2.2
391.28473	6.4
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H0N
PEPMASS=391.212939
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=53.3333
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -44.0976); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H0N
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H0N
SCANS=802
ADDUCT=[M+H]+
EXACTMASS=390.205639108393
FORMULA=N/A
SPLASH=splash10-0006-3009000000-48a1763325012145480d
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
56.27865	3754.7
57.03444	7401.2
63.73109	3820.1
69.03465	16274.9
69.73228	4040.4
71.05014	4011.6
73.44077	4938.5
78.0491	4257.1
78.53085	3854.7
79.95775	66947.9
80.96552	21066.8
87.12227	4782.6
94.99477	4291.2
95.95335	12831.0
96.96111	88693.4
177.78789	4342.2
327.26993	18273.1
329.28256	11309.2
332.68698	4658.0
343.26385	21144.9
345.28006	71271.5
347.29849	9457.1
355.26511	15886.9
365.30652	10280.2
391.21313	126677.0
391.28571	368885.3
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H0O
PEPMASS=391.221064
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -44.0894; sirius atomic difference: -3C, -8H, -2O, 1S); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H0O
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H0O
SCANS=803
ADDUCT=[M+H]+
EXACTMASS=390.213763801064
FORMULA=N/A
SPLASH=splash10-0f6x-0059000000-5591afef9b60031ceb11
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=SCIEX
INSTRUMENT_MODEL=TripleTOF 5600
IONIZATION=ESI
CHROMATOGRAPHY=LC
58.83379	0.0
59.01782	1.5
59.91337	0.0
61.99173	0.1
115.04306	0.0
127.10714	0.0
127.117	0.0
134.03906	0.1
136.71605	0.0
152.99345	0.2
153.00902	0.0
154.95683	0.0
166.55452	0.0
205.16875	0.1
223.16856	0.2
224.65419	0.1
225.12228	0.1
239.2906	0.0
241.94324	0.0
252.41728	0.2
253.00287	0.0
253.17908	0.0
253.21573	8.3
253.98906	0.0
254.2196	0.1
254.42662	0.1
254.4435	0.1
255.19803	0.0
255.23047	2.2
255.26103	0.0
255.32925	0.1
256.25848	0.0
270.92081	0.0
275.24377	0.1
275.26208	0.1
277.14487	0.4
283.25171	0.1
295.24573	0.1
312.99619	0.0
313.25626	0.4
327.23398	0.3
329.28174	0.4
331.19489	0.0
331.23853	0.0
331.26712	0.9
331.32071	0.0
345.25574	0.1
345.2767	0.0
347.25583	0.1
347.2962	2.9
347.32965	0.1
347.80478	0.1
355.17838	0.0
355.30072	0.0
372.97119	0.1
373.2753	0.3
389.99838	0.1
390.02905	0.1
390.05273	0.0
390.98541	0.0
391.03842	0.2
391.12021	0.2
391.22867	1.6
391.24918	0.2
391.28342	11.9
391.42773	0.1
391.71112	0.1
392.62201	0.1
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H0P
PEPMASS=391.227203
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -44.0833; sirius atomic difference: -12H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H0P
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H0P
SCANS=804
ADDUCT=[M+H]+
EXACTMASS=390.219903369141
FORMULA=N/A
SPLASH=splash10-0a4i-0194000000-568eb6bed42e85e94ec9
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Orbitrap Fusion Lumos
IONIZATION=ESI
CHROMATOGRAPHY=LC
59.01378	69519.6
66.25504	8891.1
71.18459	10511.8
72.77164	9911.2
78.95921	18708.4
80.81201	10261.2
83.05045	12778.7
95.03701	8671.6
103.96043	9779.6
104.43854	8208.8
133.7868	10510.2
135.67789	11251.2
152.996	227694.3
178.29124	22293.8
223.17026	29588.2
251.20247	13550.7
255.23355	1656093.1
307.46347	11644.9
329.28647	45511.2
347.29623	459245.8
347.33438	10118.8
373.27542	46185.0
391.22986	21195.9
391.28635	207490.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H0Q
PEPMASS=391.226973
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -44.0835; buddy atomic difference: -12H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H0Q
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H0Q
SCANS=805
ADDUCT=[M+H]+
EXACTMASS=390.219673436879
FORMULA=N/A
SPLASH=splash10-0002-3009000000-92dd2e94c1e28d1235d3
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
53.43895	1773.0
55.97257	1843.1
59.01224	5125.4
61.10035	2105.4
61.98666	2343.0
66.99809	2028.9
71.79021	2015.0
91.90706	9606.6
112.98415	3145.0
194.60597	2428.8
200.16249	2480.2
234.56612	2262.3
329.28751	3711.8
347.29639	51629.8
348.3002	4380.8
391.28317	5197.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H0R
PEPMASS=391.248698
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -44.0618; sirius atomic difference: -3C, -8H); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H0R
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H0R
SCANS=806
ADDUCT=[M+H]+
EXACTMASS=390.241397851344
FORMULA=N/A
SPLASH=splash10-00di-2198000000-fa4542e8a6c920dbd234
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
59.01341	8419.8
64.7104	1652.3
66.46323	1591.5
68.33255	1747.3
71.0133	2263.1
73.02931	2386.2
78.31436	2029.7
79.95734	3485.5
80.96506	6756.2
81.80239	2130.7
81.82594	1888.5
94.03886	1853.7
96.96001	7860.9
97.06586	23903.7
99.08152	48308.2
101.02435	2454.9
117.09218	3637.3
119.44926	2026.9
125.92676	2122.9
143.07121	2379.9
162.06888	5941.0
164.08411	25285.7
177.09225	3569.5
186.88283	1851.7
190.0999	7753.7
204.1154	3476.7
207.10367	2523.4
208.79962	6601.4
209.15469	8979.1
219.13905	24366.7
220.0871	2971.6
220.14676	194743.8
221.15465	65487.6
231.17526	38385.0
232.18314	2687.5
236.10551	6703.2
242.08701	2041.4
246.16237	3046.7
247.17004	38388.2
250.15781	2277.1
255.19643	4814.4
262.99121	2195.2
265.14777	7477.0
275.16513	16379.3
308.87451	2536.8
323.16858	169202.5
323.18808	10467.5
323.22314	7098.7
323.25909	31124.5
329.24884	3677.6
329.28461	6141.4
345.28214	1960.5
347.20203	9542.7
347.23831	7983.4
347.25974	6711.7
347.2959	11200.3
373.27539	9017.4
391.12213	3719.5
391.15765	15535.9
391.19092	5772.5
391.22342	8530.2
391.25113	13848.6
391.28595	81135.5
391.32205	3915.7
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H0S
PEPMASS=391.248609
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -44.0619; sirius atomic difference: -5C, -6H; buddy atomic difference: -3C, -8H); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H0S
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H0S
SCANS=807
ADDUCT=[M+H]+
EXACTMASS=390.241309276868
FORMULA=N/A
SPLASH=splash10-00dl-2198000000-b2172cb1eec901cfc97e
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
54.77243	1949.1
58.54213	2018.0
59.0134	3818.4
59.39454	1682.1
65.11625	1908.0
65.9401	1924.3
72.36697	1767.0
72.76232	1729.0
74.38085	1811.9
74.90785	2206.4
79.95717	2908.3
80.96497	6206.2
81.68941	1716.8
96.95988	4642.3
97.0658	14314.8
99.08151	29068.4
124.10471	1737.9
130.41156	1952.2
130.94421	2153.2
143.07117	3876.5
157.01947	2234.1
162.06841	4740.4
164.08418	15276.1
169.72014	1705.6
177.09125	2008.2
187.57455	1732.8
190.09981	3760.7
204.11565	2004.4
208.62695	6401.9
209.15446	4432.9
212.75832	2044.3
219.13884	20594.8
220.14667	119349.5
221.15451	48025.1
231.17511	22894.2
232.18266	4083.3
236.10513	4860.2
246.16278	2662.7
247.16989	25396.8
250.15706	2023.8
255.19646	7220.5
265.14792	5415.0
275.16574	10719.9
303.21225	2219.8
311.12897	3856.4
323.22226	7405.0
323.25888	27820.1
329.28497	7404.8
335.20346	2341.3
347.2016	7174.0
347.24008	11970.2
347.25946	3465.6
347.29535	10023.4
373.23697	2202.7
373.27463	10817.4
391.12537	3031.3
391.15646	28180.4
391.18622	5843.7
391.22919	11295.4
391.2511	8114.9
391.28497	109410.4
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H0T
PEPMASS=391.28269
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -44.0278; sirius atomic difference: -2C, -4H, -1O; buddy atomic difference: -2C, -4H, -1O); potential ISF; spectral match to CCMSLIB00006679995, DEOXYCHOLIC ACID [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H0T
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H0T
SCANS=808
ADDUCT=[M+H]+
EXACTMASS=390.275390035301
FORMULA=N/A
SPLASH=splash10-0006-0009000000-08b45cb7ba7edb6d1f35
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=SCIEX
INSTRUMENT_MODEL=TripleTOF 5600
IONIZATION=ESI
CHROMATOGRAPHY=LC
59.01823	0.5
59.0313	0.1
59.0409	0.1
59.05001	0.0
138.98868	0.0
154.99481	0.0
167.1089	0.1
223.17116	0.1
227.20189	0.0
245.69589	0.0
249.22113	0.0
251.20595	0.0
252.20079	0.0
261.18198	0.0
275.1951	0.0
275.23721	0.2
275.26578	0.0
289.77979	0.0
295.2244	0.0
295.23825	0.0
303.30145	0.1
307.1889	0.0
309.23444	0.0
313.25848	0.1
323.29376	0.0
327.28668	0.0
329.28391	0.5
330.92648	0.0
331.08597	0.0
331.18677	0.1
331.22495	0.0
331.26257	0.3
333.16022	0.0
343.25336	0.0
345.27347	0.1
346.18503	0.0
347.24887	0.0
347.29343	5.5
354.87439	0.0
355.272	0.0
373.00391	0.0
373.27319	0.4
390.01492	0.1
390.04462	0.0
390.96802	0.0
391.05453	0.0
391.07825	0.0
391.10419	0.0
391.12152	0.1
391.15082	0.0
391.19742	0.1
391.21219	0.1
391.28293	14.6
391.34134	0.0
391.93005	0.0
400.87466	0.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H0U
PEPMASS=391.285628
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -44.0249; sirius atomic difference: -2C, -4H, -1O); potential ISF; spectral match to CCMSLIB00004704945, Deoxycholic Acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H0U
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H0U
SCANS=809
ADDUCT=[M+H]+
EXACTMASS=390.278328207943
FORMULA=N/A
SPLASH=splash10-0007-0009000000-b489c5d51e4b40ff8106
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
52.82689	1915.4
55.39341	1748.6
59.01214	26279.0
66.00513	1747.7
69.04299	1573.3
75.53694	1645.5
76.06847	1644.8
83.04878	8779.4
84.36614	1667.5
104.21826	2134.5
122.34291	2008.5
129.12703	1921.5
167.10652	9149.9
198.69484	1953.0
223.17043	11813.5
275.23816	4341.8
329.28497	19374.8
330.28995	2725.3
347.29559	317605.2
348.29822	57012.1
373.23273	2237.0
373.27521	10808.0
391.28555	511465.6
392.28928	99516.9
402.0528	2023.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H0V
PEPMASS=391.283296
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -44.0272; sirius atomic difference: -2C, -4H, -1O; buddy atomic difference: -2C, -4H, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H0V
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H0V
SCANS=810
ADDUCT=[M+H]+
EXACTMASS=390.275995554334
FORMULA=N/A
SPLASH=splash10-014m-0369000000-a53f244799d28e0b4747
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=N/A
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
169.15878	12.0
197.15334	35.0
215.16412	93.0
329.28192	12.0
347.29608	47.0
373.27652	12.0
391.28317	47.0
391.31949	12.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H0W
PEPMASS=391.28125
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -44.0292; sirius atomic difference: -2C, -4H, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H0W
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H0W
SCANS=811
ADDUCT=[M+H]+
EXACTMASS=390.27395
FORMULA=N/A
SPLASH=splash10-0006-0009000000-74f3b4a1d52feab50ec4
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap Elite
IONIZATION=ESI
CHROMATOGRAPHY=LC
102.43661	180.2
105.92004	169.4
124.84846	183.0
126.83115	144.3
129.05267	146.9
138.28062	169.1
149.74744	177.1
153.1075	162.6
153.55112	158.4
196.85037	164.3
215.40126	164.2
216.78798	156.4
231.59001	159.1
234.42274	166.2
236.87534	176.6
246.28076	165.7
247.19359	154.8
254.79982	179.2
259.16718	389.4
263.73895	183.3
265.14041	199.8
273.18353	469.0
279.19247	190.5
281.2478	167.9
289.25662	203.4
293.17221	320.9
293.20926	290.3
293.27283	185.7
296.38055	163.7
298.19958	166.5
299.19809	193.0
301.21317	463.9
307.18872	1242.5
308.19147	311.4
309.27933	371.3
323.29465	4627.5
324.29807	957.0
325.21399	312.0
327.23065	679.1
327.44421	165.7
328.63217	193.0
329.24554	805.5
329.28259	196.7
330.08191	171.6
333.20361	218.4
335.21973	354.0
335.80438	169.5
336.22104	321.4
337.19785	312.4
339.22964	325.0
341.24402	1635.1
342.25003	534.8
343.26083	5487.0
344.2634	1077.7
345.2403	395.6
347.29315	905.8
353.09204	169.5
359.21951	282.1
360.21558	165.7
361.23535	1339.0
362.23788	250.9
363.28613	921.4
364.29138	324.9
373.22318	1191.1
373.27014	307.1
375.25192	2055.7
376.25272	424.0
377.26562	1930.7
378.27087	506.6
391.23331	1830.4
391.28128	5807.6
392.23532	626.8
392.28531	2380.8
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H0X
PEPMASS=391.28207
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -44.0284); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H0X
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H0X
SCANS=812
ADDUCT=[M+H]+
EXACTMASS=390.274770136553
FORMULA=N/A
SPLASH=splash10-0005-0009000000-7647e135cf03bb99aa49
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=N/A
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
83.04884	47.0
109.06244	23.0
233.22797	47.0
329.28378	47.0
347.29523	396.0
373.26181	23.0
391.2149	23.0
391.28195	326.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H0Y
PEPMASS=391.286163
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=40.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -44.0243; sirius atomic difference: -2C, -4H, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H0Y
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H0Y
SCANS=813
ADDUCT=[M+H]+
EXACTMASS=390.278863330078
FORMULA=N/A
SPLASH=splash10-0002-0009000000-b43f187108afe74e3e05
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap
IONIZATION=ESI
CHROMATOGRAPHY=LC
95.16191	231.8
95.16261	354.9
95.16331	392.2
95.16402	362.4
95.16472	304.1
97.56651	209.3
97.56723	338.4
97.56796	410.2
97.56869	344.7
97.56941	194.0
100.85115	286.0
100.85192	437.0
100.85268	468.1
100.85345	379.1
100.85422	240.6
102.82507	312.6
102.82585	387.4
102.82664	425.3
102.82743	456.9
102.82822	470.1
102.829	412.5
102.8298	283.4
105.91575	314.3
105.91657	381.0
105.9174	395.0
105.91822	344.2
105.91904	259.6
108.45132	274.5
108.45217	333.9
108.45303	371.7
108.45388	379.1
108.45473	308.8
109.90608	464.1
109.90695	1205.5
109.90782	1764.7
109.90869	1757.9
109.90957	1214.9
109.91044	529.2
109.91131	100.6
111.16404	229.9
111.16493	336.2
111.16582	377.0
111.1667	362.7
111.16759	314.5
113.9357	330.3
113.93661	415.8
113.93754	426.6
113.93845	360.4
113.93938	256.7
118.48006	231.0
118.48104	351.9
118.48202	394.1
118.48299	349.1
118.48397	249.6
120.6022	317.2
120.6032	432.9
120.6042	439.1
120.6052	339.5
120.6062	251.8
125.89965	213.6
125.90072	373.5
125.90179	457.2
125.90285	425.0
125.90392	298.7
125.96909	245.7
125.97016	369.3
125.97123	449.2
125.9723	464.9
125.97337	414.7
125.97443	307.0
128.41856	194.8
128.41966	364.1
128.42076	449.6
128.42186	415.4
128.42296	287.0
129.29762	287.5
129.29872	405.2
129.29984	435.5
129.30095	410.1
129.30206	390.4
129.30318	400.3
129.30429	391.6
129.3054	308.1
136.59682	287.8
136.59802	392.0
136.59923	438.0
136.60045	343.0
136.60165	130.5
148.213	310.1
148.21436	397.8
148.21571	415.8
148.21709	374.6
148.21844	285.0
163.06166	323.0
163.06323	356.3
163.0648	396.5
163.06638	361.3
163.06796	207.9
172.37682	339.4
172.37852	363.0
172.38023	393.8
172.38194	394.7
172.38365	313.4
195.40865	336.5
195.41071	474.3
195.41277	492.3
195.41484	358.2
195.4169	139.9
197.1757	78.6
197.1778	558.3
197.17989	1153.4
197.18198	1446.4
197.18407	1198.5
197.18617	623.9
197.18826	175.6
203.85622	292.4
203.85841	378.8
203.86061	400.2
203.86282	354.8
203.86502	274.1
227.88878	174.8
227.89137	389.0
227.89397	454.2
227.89658	352.6
227.89917	174.4
234.52383	314.2
234.52655	452.6
234.52927	470.5
234.53198	369.3
234.5347	205.9
268.42874	277.0
268.43207	364.4
268.43539	427.1
268.43872	395.7
268.44205	248.7
296.45612	171.2
296.45996	355.0
296.46381	465.2
296.46768	440.5
296.47153	331.1
324.31934	230.4
324.32376	355.8
324.32816	420.1
324.33258	374.7
324.33701	246.5
325.24408	305.4
325.2485	493.3
325.25293	584.7
325.25739	486.6
325.26181	265.3
327.2486	4.2
327.25308	1384.6
327.25754	6542.7
327.26202	14495.7
327.26648	20771.4
327.27097	20810.0
327.27545	14549.2
327.27991	6509.4
327.28439	1257.7
329.26266	79.9
329.26718	566.0
329.2717	2496.8
329.27621	5856.9
329.28073	9024.1
329.28525	9790.9
329.28976	7509.4
329.29428	3815.0
329.2988	1009.7
329.30331	124.3
332.59378	345.7
332.59836	520.3
332.60294	522.5
332.60751	394.3
332.61212	268.8
341.14609	253.4
341.15085	351.0
341.15561	377.8
341.16037	375.8
341.16513	359.6
341.16989	296.4
343.24677	270.1
343.25156	2377.6
343.25638	5739.1
343.26117	8553.2
343.26599	8848.5
343.27078	6432.0
343.2756	3093.2
343.2804	790.2
343.28522	17.8
345.25531	45.4
345.26016	1013.0
345.26501	9744.5
345.26987	27729.8
345.27472	47228.4
345.27957	55119.7
345.28442	45337.8
345.28928	25229.6
345.29413	7963.6
345.29898	357.1
345.30383	233.4
347.27179	114.9
347.27667	457.2
347.28156	2669.9
347.28647	6712.7
347.29135	10474.9
347.29623	11291.2
347.30115	8530.5
347.30603	4254.4
347.31091	1110.0
347.31583	7.9
355.23837	105.2
355.24344	510.4
355.2485	3118.7
355.25357	8583.0
355.25864	14627.3
355.2637	17205.3
355.26877	14290.8
355.2738	8009.4
355.27887	2471.1
391.26105	62.9
391.26691	1271.5
391.27277	3933.5
391.27859	6973.3
391.28445	8388.0
391.29031	7086.1
391.29614	4015.5
391.302	1195.6
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H0Z
PEPMASS=391.291191
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -44.0193; sirius atomic difference: -2C, -4H, -1O; buddy atomic difference: -8C, -4H, 4N); potential ISF; spectral match to CCMSLIB00004704946, Deoxycholic Acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H0Z
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H0Z
SCANS=814
ADDUCT=[M+H]+
EXACTMASS=390.283891101074
FORMULA=N/A
SPLASH=splash10-0006-0009000000-6238d4b4db8bc190c708
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
100.27134	31.5
100.96776	41.2
101.41934	28.1
101.8996	40.5
101.99354	45.1
102.03358	32.0
102.26829	29.8
102.97834	53.7
103.03403	28.1
103.05855	93.0
103.09623	32.6
104.11682	34.9
105.07079	87.9
105.58115	29.1
107.00584	74.5
107.05157	116.7
107.09995	90.7
107.13248	30.3
107.41213	29.1
107.66782	29.4
107.71062	28.1
107.97672	33.9
108.02131	85.0
108.05009	65.5
109.02563	133.0
109.06406	243.9
109.21169	30.1
109.29875	32.2
109.89738	43.3
110.91726	33.2
110.94769	31.8
111.03853	33.0
111.08377	122.1
111.92319	47.1
112.04427	50.0
112.93906	31.0
113.02728	46.2
113.05649	37.1
113.09497	132.3
113.161	40.0
114.09544	54.9
114.31344	104.3
114.346	42.2
114.71241	31.0
114.92783	28.4
115.04076	49.1
115.11047	33.5
115.16017	33.7
116.06827	56.2
117.06939	41.3
117.78452	31.0
118.27134	28.4
118.56237	35.3
119.05255	320.8
119.08944	72.2
119.58064	37.0
119.73466	35.8
119.9706	49.0
120.05049	44.2
120.64471	32.2
120.95421	33.0
121.02077	36.5
121.06312	115.6
121.09657	59.4
121.21088	31.6
121.26332	35.5
122.04592	126.1
122.08197	34.0
123.08022	287.1
123.18826	29.0
123.55199	30.1
123.84019	28.5
124.00949	56.2
124.0639	94.5
125.09554	387.5
125.14653	41.1
125.69573	39.3
126.05967	42.2
126.90028	60.6
126.95178	51.4
127.10739	64.4
127.90125	29.2
128.43333	30.6
128.62216	33.3
129.0883	59.6
129.15799	31.7
130.08937	261.5
130.13152	47.0
130.28896	38.1
130.64238	30.3
130.70876	33.3
131.01553	56.2
131.08888	34.0
132.09581	30.4
132.12466	29.0
133.0307	42.0
133.06407	57.0
133.10242	123.2
133.13698	35.2
133.20497	33.1
133.29588	46.0
134.03319	64.0
134.0834	28.2
134.29944	31.0
134.48604	29.6
134.59253	28.1
135.06616	132.8
135.13567	30.5
136.05081	172.8
136.07294	92.0
136.183	28.3
136.55272	29.2
136.97037	33.3
137.01807	47.2
137.06044	157.8
137.09529	260.2
137.27168	28.0
138.09947	41.2
138.14801	29.3
138.67026	39.1
139.04309	136.0
139.10956	172.9
139.79805	41.0
140.11346	35.0
140.80247	38.5
140.99806	41.1
141.13187	69.3
141.7809	42.8
142.66862	28.4
143.00389	29.3
143.03641	48.5
143.12128	106.2
143.23012	29.0
144.12929	43.4
144.51265	36.0
145.06737	52.9
146.28603	40.1
146.85597	33.6
147.03833	55.2
147.07741	154.2
148.05119	583.1
148.11278	39.2
148.16866	29.1
148.52321	34.3
149.05656	179.5
149.08661	89.3
149.1521	31.3
149.28902	29.1
149.46329	41.4
150.06818	1353.2
150.21384	51.7
150.31573	33.1
150.38527	36.1
150.47762	30.2
150.55086	29.1
150.5959	28.3
150.92914	33.0
151.07205	221.2
151.11757	43.8
151.16209	28.0
151.59309	32.0
151.64275	30.6
152.11896	82.1
152.28705	38.1
153.01886	53.1
153.13095	61.2
153.53575	31.0
154.57283	29.7
154.88562	28.0
154.97858	33.0
155.0287	56.0
155.10381	144.4
155.84338	28.3
156.11067	71.0
156.64809	35.6
156.67166	40.2
157.04871	42.4
157.08292	80.2
157.6973	34.4
159.08755	29.4
159.73462	33.1
160.05435	55.0
160.30647	31.5
160.51213	35.0
161.00916	38.2
161.05151	32.2
162.01817	54.4
162.0824	106.0
162.12431	29.3
162.22563	31.2
162.56395	32.2
163.07632	2374.5
163.15033	151.2
163.1931	91.5
163.22556	54.6
163.25752	34.3
163.31694	36.2
163.38551	41.3
163.53975	33.0
164.00287	39.0
164.07957	353.0
164.187	49.0
164.53302	33.0
164.76213	38.6
164.99998	45.1
165.06842	84.0
165.12688	180.6
165.1761	39.2
165.21167	38.1
165.49341	33.0
165.55736	53.6
166.0677	40.8
166.09155	102.0
166.54344	29.1
167.01778	65.1
167.08145	34.9
167.146	53.5
167.19643	46.3
170.07521	76.2
170.11742	29.0
170.34016	41.0
170.78236	31.8
170.9884	32.3
171.04651	35.7
171.10344	87.2
171.29347	31.9
171.98093	37.1
172.03328	45.1
172.37212	32.9
172.99577	48.1
173.08311	88.4
174.09912	31.4
174.25349	29.4
174.29633	49.2
175.07054	30.8
175.14879	113.4
175.29921	29.4
175.4597	30.0
176.03647	89.5
176.08391	199.5
176.12985	32.2
176.20609	31.4
177.04001	71.1
177.08984	98.7
177.13034	49.0
177.15784	35.3
177.69637	33.2
177.95619	33.0
177.99352	33.6
178.05031	439.8
178.09431	160.5
178.19398	28.2
178.47833	39.0
179.07234	128.6
179.14648	58.0
179.33879	28.6
179.92418	42.2
179.94063	29.1
180.06596	71.0
180.09383	66.0
180.13039	32.1
180.57196	29.0
181.03987	83.3
181.12137	50.2
182.08218	51.6
182.17708	37.1
183.03687	56.6
183.09833	46.0
183.13156	91.4
183.1703	36.3
184.13795	40.2
185.123	30.2
185.28102	31.1
186.28256	28.1
187.49203	34.4
188.01385	36.0
188.08289	40.2
188.61914	36.6
189.45781	53.6
190.0466	303.6
190.83318	28.0
191.07393	291.1
191.14302	99.0
191.17374	74.8
191.24713	35.0
192.07108	83.1
192.15358	58.1
192.4713	32.1
192.51266	36.4
192.77571	31.3
193.07297	64.3
193.11124	54.3
193.15929	134.3
193.194	39.4
193.81061	31.9
193.87199	33.2
194.0863	72.1
194.16173	50.1
194.26974	32.0
194.33386	33.1
194.92191	98.4
195.05556	28.6
195.09779	64.4
195.26031	39.0
195.84843	40.1
196.11647	55.4
197.15056	50.2
197.36929	31.0
197.87199	65.2
197.98015	38.2
198.07581	32.3
198.90268	29.6
198.93303	29.1
199.02998	29.0
199.13483	110.7
199.22533	36.3
199.33075	30.0
199.41997	31.0
199.59526	35.4
199.735	32.4
200.03299	28.2
200.41278	33.9
201.00426	33.1
201.11241	332.7
201.16142	140.1
201.24538	31.4
201.99538	59.6
202.02751	40.8
202.12541	69.3
202.22018	30.0
203.0528	31.2
203.1226	116.1
203.17926	36.0
204.05988	47.1
204.13919	67.9
204.19307	38.0
204.32645	52.3
205.09267	30.4
205.16441	133.6
205.41071	31.0
206.43884	45.6
206.55858	29.4
206.58788	31.7
206.7527	29.3
206.99132	39.0
207.07323	123.4
207.13687	105.1
207.17633	170.3
207.42458	29.1
207.54663	32.0
208.28349	29.1
208.47868	58.6
209.07922	99.5
209.11742	254.0
209.18538	74.1
210.13887	63.6
210.60532	34.5
211.03925	28.0
211.08095	38.2
211.17278	32.1
211.5672	47.6
211.71509	30.4
212.056	32.6
212.12439	34.2
212.84668	161.4
213.06549	31.8
213.10504	40.0
213.16283	72.5
213.20615	30.0
213.35114	35.1
213.46548	29.0
213.54796	33.6
213.64268	32.0
214.06479	29.5
215.0118	68.0
215.10519	68.2
215.17386	30.1
216.04538	70.3
216.53819	30.5
217.10948	32.8
217.19435	105.2
218.12823	34.2
218.18782	41.3
218.21864	34.0
218.50015	29.9
218.90533	47.1
219.08324	67.3
219.17442	210.2
219.84361	32.2
219.89287	31.0
220.07384	46.6
220.76189	35.9
221.03355	38.5
221.14508	77.7
222.08917	31.1
223.1194	41.9
223.19786	69.9
223.51414	28.7
224.21483	29.5
224.48257	31.2
224.85287	29.5
225.12247	80.4
226.14645	46.0
226.99449	67.0
227.03676	50.3
227.12288	65.4
227.15977	42.1
227.20061	94.2
228.77237	33.1
229.01303	118.2
229.10144	65.1
230.02377	69.3
230.10628	32.6
230.15308	33.3
231.00809	58.9
231.17189	104.1
232.2401	34.7
232.52338	29.1
233.13936	84.3
233.18753	110.7
233.5787	31.7
233.69003	44.0
234.11172	34.0
234.95662	28.1
235.06833	43.0
235.22356	32.9
235.30873	29.3
236.08107	73.3
237.05618	31.8
237.09685	45.3
237.16078	53.3
237.19795	38.4
237.22923	32.4
238.11081	46.0
238.13689	60.0
238.23451	29.3
239.10226	38.8
239.15491	59.9
239.21109	48.0
239.41669	41.4
239.83325	28.1
240.04047	53.3
240.11729	93.2
240.26886	29.5
240.52382	59.0
240.79782	93.0
241.09846	45.0
241.16093	87.3
241.23242	30.2
241.45525	28.1
242.0443	31.3
243.03235	1553.4
243.13464	164.3
243.17017	128.0
243.22029	66.7
243.26463	52.6
243.35451	30.1
243.64294	94.5
243.68663	46.2
243.80042	29.0
244.03558	329.7
244.1987	50.0
245.03572	59.9
245.14639	100.1
245.19551	70.5
245.23563	35.5
245.37489	33.3
245.44594	36.4
245.6317	40.4
245.98415	38.4
246.1555	38.7
247.11259	44.2
247.16568	196.4
247.21275	60.5
247.61781	33.0
247.68994	31.6
248.17181	49.6
248.97083	277.8
249.07866	32.4
249.22636	47.1
249.78006	30.3
250.06456	46.0
250.12314	32.2
250.76439	29.4
251.02919	38.2
251.08371	50.2
251.35695	28.3
251.54407	45.3
252.2916	39.5
252.31355	34.1
252.64023	47.6
253.03735	30.2
253.0885	37.3
253.12576	42.0
253.19746	114.9
253.45517	37.0
254.13535	38.0
254.24002	40.1
254.55072	32.9
255.01955	66.2
255.09193	56.9
255.2346	87.9
256.07779	89.6
256.17682	28.2
256.28574	44.5
257.13712	30.6
257.22769	30.1
259.08755	55.9
259.20166	253.9
259.24347	82.2
259.28284	32.1
259.36172	34.1
259.54419	29.6
259.59207	29.1
259.67163	35.0
259.91791	30.4
260.1879	68.7
260.22095	53.1
260.33148	28.5
261.09601	53.8
261.13998	34.0
261.20081	125.9
261.3074	36.3
262.11539	30.1
262.15286	29.1
262.21533	53.6
263.07742	38.2
263.20374	73.7
263.25244	38.0
264.12842	29.3
264.23907	110.2
264.31827	28.8
265.10431	46.4
265.15039	51.8
265.20853	56.0
266.20923	32.3
267.11511	41.1
267.21176	34.7
268.164	72.1
268.60056	30.0
269.0715	40.0
269.11682	88.9
269.23959	41.0
270.2597	55.2
271.07468	51.4
271.21429	127.1
271.27167	51.0
271.34842	100.6
272.09424	30.1
272.1597	49.3
272.23334	60.5
272.29443	28.0
272.41437	35.8
273.11026	36.0
273.21829	125.1
273.73721	39.1
274.11276	35.1
274.18896	80.7
274.22067	53.3
275.01132	32.1
275.20206	598.1
275.33496	35.0
275.94431	66.0
276.12927	64.5
276.20547	58.0
277.20361	135.1
277.25549	82.7
277.37003	29.5
278.10815	48.0
278.21597	34.7
278.24335	38.1
279.19113	105.7
279.45029	32.2
280.23843	44.0
280.64215	29.1
280.78763	33.6
281.06058	130.4
281.19547	58.0
281.46988	29.0
281.54169	35.3
282.21887	35.0
283.02371	74.3
283.06741	46.4
283.20642	205.6
283.2493	105.6
283.32358	36.0
283.36716	34.1
283.60474	31.0
284.03589	54.8
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285.07776	38.4
285.11337	37.3
285.22308	74.5
285.26166	59.0
286.10751	50.2
286.16229	42.3
286.22928	50.7
286.33945	31.0
286.73877	63.1
287.12967	48.2
287.24283	179.8
288.23514	88.4
289.22665	129.1
289.32175	33.0
289.95709	28.6
290.07858	48.2
290.12357	39.0
290.19299	37.0
290.26273	38.3
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291.22253	69.5
291.28275	36.8
291.41321	29.0
291.85806	30.1
292.19016	98.7
292.24225	38.5
293.10916	95.4
293.2142	147.8
293.26239	65.0
293.30466	51.0
293.37259	31.1
293.84848	33.4
294.19672	52.5
294.2309	38.5
294.28708	34.0
295.21466	241.1
295.37827	28.3
296.21625	54.1
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296.54883	34.2
297.09457	274.4
297.22034	448.3
297.28787	85.6
297.41943	28.0
298.09946	33.4
298.2207	159.0
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299.23651	160.1
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299.57166	44.3
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300.01819	71.0
300.11185	51.4
300.18817	29.2
300.24771	112.7
301.11893	44.6
301.2106	41.1
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301.45535	35.1
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302.29541	32.4
302.41364	32.0
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306.7049	29.7
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310.22818	88.2
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311.14267	44.2
311.23712	1951.6
311.42874	57.4
311.59335	54.1
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311.90805	38.1
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312.12201	600.0
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312.33063	30.3
312.39545	72.3
312.45163	37.3
312.58377	38.9
313.02548	32.1
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313.2522	452.2
313.32385	67.4
313.41248	36.1
313.74521	28.1
313.86026	49.0
313.90964	37.1
314.14899	70.1
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314.34918	36.2
314.88724	36.0
315.05518	121.4
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315.48898	28.1
315.80209	39.3
315.83658	33.2
316.04022	36.1
316.16397	57.1
316.26929	92.7
316.58173	33.2
317.13904	946.9
317.28085	829.1
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317.53122	41.2
317.59772	54.4
318.05774	59.7
318.13739	245.0
318.28787	360.5
318.39255	55.1
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319.07275	51.1
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319.42203	72.0
319.61252	45.2
319.707	31.2
319.92664	51.6
320.13837	31.2
320.19791	234.4
321.06573	29.4
321.12595	311.7
321.1937	87.1
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321.32767	54.8
321.38367	36.8
321.68307	32.5
321.73331	29.3
321.9191	33.0
322.00159	40.1
322.12094	89.2
322.21542	62.8
322.27872	37.1
322.4025	30.2
322.48624	36.2
322.54828	32.4
322.71329	46.4
322.84286	30.3
323.14304	175.6
323.2258	105.0
323.33807	33.4
323.46927	35.9
324.14053	93.2
324.24557	34.6
324.67697	33.1
325.07956	30.1
325.25537	1135.1
325.35669	81.7
325.42386	37.2
325.5	41.9
325.57144	39.0
325.63095	39.1
325.76392	38.7
326.04715	31.3
326.15796	33.2
326.2529	484.0
326.60806	31.4
326.72974	29.2
326.91724	41.0
326.96939	37.1
327.04446	70.8
327.08734	71.5
327.2677	10573.8
327.49109	170.7
327.54944	119.0
327.60034	108.1
327.65616	68.7
327.74582	86.0
327.81595	57.6
327.85867	70.7
327.92627	78.3
328.02191	77.2
328.12796	58.5
328.27142	3403.6
328.39236	218.4
328.44455	105.9
328.48953	94.6
328.53864	95.1
328.5715	93.6
328.71597	74.1
328.79572	50.8
328.88309	41.8
328.92215	39.3
329.04245	133.7
329.12076	119.3
329.28339	5818.5
329.45285	164.0
329.49863	132.6
329.54797	113.7
329.61456	76.0
329.72214	66.9
329.76895	62.0
329.89304	72.3
330.01028	66.6
330.05066	82.0
330.12488	127.6
330.159	103.2
330.28607	1908.2
330.38809	141.8
330.45679	82.5
330.59988	86.6
330.70828	51.0
330.77731	38.9
330.82315	39.0
331.10498	92.4
331.15234	86.3
331.22086	101.1
331.29459	240.2
331.44269	43.9
331.47433	31.9
331.55325	29.0
331.63095	61.4
331.73682	39.3
331.78009	33.4
332.07736	41.1
332.15817	73.9
332.26746	61.5
332.31592	38.2
332.57684	34.1
332.75754	36.3
332.88199	104.2
333.0054	53.1
333.20667	464.9
333.40845	34.0
333.51041	43.2
333.60849	28.1
333.88156	28.3
334.11118	62.2
334.20648	141.1
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334.54111	32.2
334.62744	30.3
334.68137	29.1
334.94592	41.8
335.0238	28.9
335.20981	76.8
335.26096	63.1
335.3663	38.7
335.95795	37.8
336.11926	30.1
336.22723	37.4
336.29871	31.1
336.67511	45.0
336.92184	38.0
337.25018	105.7
337.35043	61.7
337.40894	35.7
337.57828	30.3
337.75943	42.8
338.06363	30.1
338.21338	38.6
338.25031	48.9
338.32367	28.5
338.80008	29.2
338.90115	33.5
339.15042	43.0
339.24054	35.0
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339.36209	46.0
340.06152	36.0
340.20297	42.4
340.50797	35.1
340.81216	46.2
340.97095	55.2
341.24313	209.2
341.3331	30.0
341.53143	56.1
341.62671	43.7
341.71118	37.7
341.90112	31.4
342.2605	115.0
342.72693	36.6
342.85263	30.0
343.04437	44.0
343.10788	38.0
343.26382	10920.1
343.47849	172.9
343.54486	109.0
343.65851	93.7
343.74744	55.3
343.80203	61.4
343.96805	72.4
344.10391	76.3
344.16797	59.5
344.26694	3447.4
344.40021	168.2
344.47903	98.8
344.53265	83.4
344.56097	73.9
344.62378	63.3
344.68436	40.0
344.78253	67.3
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344.98035	64.0
345.03445	60.6
345.1337	60.0
345.27921	35916.0
345.44867	1099.6
345.62991	43.4
345.7049	32.5
345.74582	47.8
345.79965	55.9
345.8577	59.0
345.91763	55.5
345.97501	82.3
346.04062	37.6
346.08307	48.7
346.17792	92.4
346.28256	9700.9
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346.54428	122.4
346.60547	89.9
346.64728	65.4
346.6864	55.8
346.85529	64.5
346.936	81.0
347.09659	68.3
347.14471	32.9
347.19046	58.8
347.29352	14702.1
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347.55435	144.3
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347.67569	116.2
347.74243	118.9
347.80853	37.0
347.8732	46.3
347.98254	64.3
348.05682	36.3
348.16681	75.5
348.29642	4007.7
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348.53027	102.9
348.60382	79.4
348.65103	71.3
348.75192	41.5
348.83093	61.0
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349.00189	61.1
349.11551	65.6
349.15118	45.4
349.19946	45.7
349.29678	600.2
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349.48682	85.2
349.54855	75.9
349.62247	87.4
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349.81427	60.2
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355.26263	6080.5
355.4404	219.1
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356.61359	69.1
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356.80746	34.6
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389.77176	61.3
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398.40015	75.1
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399.83585	105.2
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404.53271	47.0
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405.69089	32.4
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405.90738	54.1
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406.10666	41.1
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406.28046	131.9
406.34406	92.4
406.50409	40.6
406.64038	54.7
406.80121	47.2
406.85074	37.3
406.92758	37.0
407.01352	255.6
407.1738	589.6
407.25116	129.3
407.37228	59.2
407.45871	53.6
407.59628	49.8
407.7103	64.3
407.84079	38.0
407.90631	56.6
407.93729	54.2
408.00189	79.6
408.06006	113.6
408.09381	77.0
408.17926	146.2
408.27191	144.6
408.37469	50.1
408.43509	34.0
408.5144	41.3
408.59225	38.2
408.70206	49.1
408.77872	61.0
408.84192	39.0
408.90021	46.2
409.01141	68.3
409.19492	418.6
409.36929	61.8
409.4248	46.0
409.59009	48.8
409.66327	31.8
409.81857	32.2
409.98624	50.0
410.15042	62.2
410.22446	56.6
410.3313	37.7
410.37598	34.0
410.4324	29.5
410.52649	33.6
410.65109	28.6
410.80963	47.3
410.96756	34.7
411.00558	33.0
411.07623	55.0
411.14124	122.9
411.18011	160.0
411.25174	98.3
411.29858	65.0
411.41727	69.5
411.50842	52.6
411.54871	39.0
411.65576	31.4
411.7691	37.8
411.90958	29.8
411.94733	34.2
412.21344	142.1
412.28897	98.3
412.3577	51.8
412.44144	34.3
412.5314	40.3
412.61407	36.1
412.71249	54.0
412.85706	28.9
413.07336	61.8
413.19107	92.1
413.25565	90.2
413.32794	55.0
413.44366	52.1
413.53058	50.4
413.57202	33.0
413.69955	51.0
413.84052	33.0
413.96869	44.0
414.07397	55.0
414.15222	44.1
414.19623	49.0
414.31168	65.2
414.38043	34.4
414.45169	43.5
414.61237	39.0
414.82095	30.2
414.97479	32.0
415.14087	180.3
415.17975	89.6
415.24048	58.5
415.37338	50.0
415.47708	38.2
415.55597	30.3
415.99741	34.3
416.13809	39.8
416.30365	56.8
416.53204	32.2
416.64899	28.3
416.80222	39.3
416.90729	31.0
417.23206	30.9
417.29544	32.0
417.7323	39.2
417.9458	33.2
417.9877	37.1
418.49359	34.1
418.58115	36.6
418.82632	30.4
418.94949	43.0
419.09241	30.2
419.3222	48.3
419.50403	49.0
419.65833	35.3
419.71606	31.0
420.25742	33.6
420.58917	43.3
420.75238	33.0
420.96048	28.7
421.60846	34.6
421.68756	34.2
421.84305	37.1
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423.15094	34.5
423.22427	46.0
423.66794	33.0
423.75006	30.0
424.19794	49.8
424.27112	42.0
424.35782	29.4
424.46078	38.1
424.54895	31.4
424.82083	32.1
424.88135	30.4
425.20224	39.3
425.41745	41.7
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425.93539	41.0
426.35498	41.1
426.40366	40.0
426.72382	41.2
426.81903	30.3
426.8671	36.7
426.93887	30.2
427.02866	41.2
427.72067	28.6
427.79083	39.6
427.85223	35.0
428.05463	38.1
428.36862	39.0
428.74371	28.1
428.93417	30.1
429.2309	47.3
429.5531	38.3
429.90933	49.4
430.24493	34.5
430.58908	39.0
430.74451	34.1
431.03281	34.8
431.92572	34.2
431.99728	29.3
432.11926	30.2
432.34402	41.1
433.37061	32.2
433.67023	28.0
433.90164	30.9
434.25687	29.0
434.52042	33.1
434.78375	39.0
435.21024	34.8
435.3064	32.4
435.57523	38.5
435.82874	28.2
436.33633	33.2
436.55267	39.7
436.68997	35.0
436.95453	48.0
437.16876	39.6
437.92407	30.8
438.60342	34.2
438.91193	45.3
439.85382	37.1
440.03381	30.1
440.17688	36.2
440.39563	29.0
440.49365	28.1
441.01065	28.0
441.34839	33.4
441.65091	39.6
441.7012	29.2
442.76166	29.0
442.84167	33.6
443.45807	39.2
443.6929	30.5
443.78879	36.3
443.88788	32.3
444.18921	45.1
444.55765	52.2
445.47897	37.0
445.62943	29.8
445.69153	33.0
446.00745	29.2
446.85687	34.0
446.94708	29.4
447.20898	33.0
447.43979	30.0
447.60977	28.5
447.85095	37.4
448.70462	31.1
450.00745	30.0
450.94135	36.6
451.51794	44.0
451.64191	37.1
453.38953	29.0
454.71234	31.1
455.04028	58.3
457.63181	37.1
457.70529	30.0
460.65402	39.1
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462.17944	28.4
462.26358	45.1
462.60968	30.2
463.14487	37.1
463.38568	49.5
463.60831	40.3
463.6868	32.4
464.47678	32.6
464.71252	32.1
465.43115	38.0
465.95181	39.1
467.20566	28.6
469.96655	30.3
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471.38596	28.0
472.41098	30.8
472.50015	39.7
472.9968	30.0
474.25793	31.1
474.29648	34.5
474.36011	33.2
475.83652	29.8
475.92603	29.3
476.75232	41.0
478.78622	28.1
479.25925	31.8
479.71899	52.9
479.83087	30.2
480.0946	30.0
482.23676	36.0
483.82776	36.2
484.63663	29.1
489.40314	47.3
489.68854	33.3
490.90961	28.0
491.14923	36.2
492.14127	33.4
492.38428	29.5
492.50916	31.0
492.54688	32.4
493.36273	35.1
493.78482	32.0
495.15878	30.8
496.95569	29.0
497.26288	33.3
497.37958	33.9
498.10892	36.3
498.42004	28.8
498.9826	31.2
500.21378	33.0
501.47382	31.0
501.94266	34.0
503.14923	29.6
504.4707	42.1
504.75943	30.1
505.3793	32.1
508.36511	30.8
508.92252	41.6
509.77948	28.1
510.83029	29.2
511.04019	28.7
511.9733	28.2
512.5722	31.7
512.84509	39.2
514.11578	28.8
514.19891	29.0
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514.40735	34.1
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516.11505	28.1
520.46771	32.6
520.90607	50.8
521.01953	41.6
521.74841	33.7
524.83618	30.0
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526.41119	29.0
527.13629	28.3
527.49255	30.0
529.44708	28.0
529.48828	47.2
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539.91736	32.1
540.12811	32.4
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543.96735	35.1
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546.716	38.1
550.22778	32.5
551.08124	30.9
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556.86438	32.3
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558.61389	34.5
558.80396	37.1
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576.80481	34.2
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580.60425	32.2
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586.3291	47.8
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1594.73376	35.0
1597.53613	60.3
1606.34265	29.4
1607.35266	41.0
1620.32727	30.7
1620.65271	34.6
1626.42822	34.3
1636.40918	30.0
1636.99414	43.1
1637.41113	29.4
1638.8302	29.6
1642.36438	40.1
1643.05505	33.3
1644.33923	31.2
1646.83154	30.3
1658.81531	30.0
1663.0144	33.1
1664.52234	29.8
1667.50952	28.2
1667.83826	32.0
1676.81213	28.1
1680.02136	39.2
1682.13171	37.5
1682.88672	29.1
1684.27332	36.5
1688.19507	29.5
1692.4292	35.3
1697.00146	59.9
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H10
PEPMASS=391.285187
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -44.0253; sirius atomic difference: -2C, -4H, -1O); potential ISF; spectral match to CCMSLIB00006126801, 3a,7a-Dihydroxycholanoic acid - 30.0 eV [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H10
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H10
SCANS=815
ADDUCT=[M+H]+
EXACTMASS=390.277886767578
FORMULA=N/A
SPLASH=splash10-0002-0009000000-f3035b9628c7d6b1752a
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap XL
IONIZATION=ESI
CHROMATOGRAPHY=LC
97.27308	2101.5
98.06506	2398.0
102.7671	1742.6
107.18664	1839.9
107.92014	2020.2
123.43701	2207.4
126.58968	2167.5
131.40907	2025.7
131.45221	2670.2
131.46922	2098.5
131.47377	1997.7
131.47762	2345.9
131.48254	2964.7
131.48578	3342.0
131.48993	3556.7
131.49783	4191.5
131.50768	6862.7
131.5132	4803.3
131.52316	4764.6
131.53099	2398.6
131.54781	4024.1
131.55434	3552.0
160.38974	2287.0
163.36436	1833.9
165.2088	1722.8
171.87282	2425.9
189.01678	1906.1
198.6741	2894.6
204.89503	2072.2
206.85583	1971.8
227.95612	2211.5
231.17856	1875.6
232.42432	2102.3
246.07745	2401.8
249.18736	1916.1
251.92625	2186.7
259.00192	1871.7
283.02524	2176.0
325.25357	4122.2
327.2684	107332.8
328.2717	25111.4
329.28412	86577.9
330.28711	20052.7
338.81619	2289.3
343.26312	20347.3
344.26611	5392.5
345.27893	298542.7
346.28232	71402.8
347.29449	133404.5
348.29797	29833.5
355.26334	84372.0
356.26636	21100.7
365.30521	4983.0
373.27457	3731.8
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H11
PEPMASS=391.282867
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -44.0276; sirius atomic difference: -8C, -4H, 4N; buddy atomic difference: -2C, -4H, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H11
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H11
SCANS=816
ADDUCT=[M+H]+
EXACTMASS=390.275567431641
FORMULA=N/A
SPLASH=splash10-0037-1859000000-2228c6edd10002bbe5a8
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap Velos
IONIZATION=ESI
CHROMATOGRAPHY=LC
69.17593	3.4
71.04505	298.6
72.11923	78.1
72.95313	5.0
81.19193	7.0
85.12025	41.7
88.23256	4.2
89.11965	20.4
91.07123	4.4
91.7594	4.8
93.20464	7.7
95.21654	82.4
96.17804	21.2
97.07601	128.3
98.10352	5.0
99.07475	222.4
100.2786	5.3
101.13573	88.4
103.24469	14.9
105.06999	7.7
107.13928	20.3
109.22026	76.7
111.06332	98.8
113.10416	705.6
114.16237	213.8
115.13531	84.8
119.15014	9.7
121.17683	26.2
123.05386	110.1
125.09153	61.1
126.27339	10.9
127.22243	95.7
129.09163	22.2
130.25116	2.9
131.13806	26.7
132.13858	7.8
133.11835	39.6
134.25206	8.0
135.03865	29.0
137.15018	31.2
137.8978	8.3
139.13104	10.4
140.05508	3.8
141.12148	52.8
142.09454	1.7
143.16527	21.1
145.05795	7.4
147.12381	10.4
148.15573	9.4
149.0271	1902.8
150.0979	936.2
151.28735	39.0
152.20885	9.2
153.15544	77.1
155.06775	57.6
157.10985	223.3
159.04163	25.6
161.18088	11.0
162.18124	10.9
163.26801	40.7
164.17767	4.9
165.23244	45.1
166.97546	457.3
168.06128	145.7
169.10168	87.4
171.18689	68.2
173.15591	39.0
175.28549	10.0
176.49399	17.5
177.26051	8.3
178.14171	19.3
179.06924	22.3
180.1144	16.5
181.15453	44.2
182.17204	5.3
183.22198	11.8
185.11826	69.6
187.17419	36.3
188.16898	14.3
189.2998	22.1
190.33847	3.0
191.3447	6.1
192.26071	30.2
193.20795	36.5
194.22986	16.0
195.12027	101.6
196.15979	12.0
197.24521	25.0
199.09146	17.6
201.40958	26.4
202.33771	5.0
203.33258	9.9
204.29486	30.9
205.20758	36.9
207.30304	10.2
208.0885	36.5
209.12747	33.2
210.18616	19.8
211.23361	14.7
212.34024	6.8
213.02432	20.0
215.15213	30.7
216.16956	9.3
216.77637	12.9
217.51761	14.6
218.48947	25.1
219.15237	33.0
220.13528	36.9
221.13309	19.8
222.26904	20.6
223.21875	24.1
224.26251	26.1
225.11383	5.7
226.99057	67.0
228.17065	9.4
229.22406	7.1
231.16696	15.4
232.20572	13.8
234.40808	19.6
235.07944	8.8
236.27811	17.3
237.23608	8.3
238.22949	14.4
239.21017	17.3
242.46408	5.7
243.07001	62.2
245.23865	24.0
247.22086	12.0
248.24786	39.4
249.11383	13.0
251.10583	45.2
251.99405	40.2
252.62335	17.0
254.24564	5.9
255.30878	3.4
257.06223	27.6
259.56921	10.5
260.23907	28.3
261.1918	232.3
262.21735	240.1
263.30655	22.9
264.3399	16.9
265.1163	10.3
265.89044	13.5
271.22778	17.0
272.41312	16.3
274.10907	2.9
275.07971	8.6
276.26471	15.0
277.1825	24.4
278.2312	57.9
279.20093	996.5
280.17599	1773.8
281.11978	26.1
281.9841	22.1
282.60303	2.7
284.34985	11.6
285.35184	8.5
286.25391	20.2
287.17761	34.1
288.23486	14.4
289.33136	19.7
290.29236	25.3
291.27948	14.6
292.27777	22.2
293.35797	16.7
294.93915	31.3
296.22754	9.4
298.33197	20.8
299.12619	4.4
301.09146	48.8
302.19662	6.2
303.27795	73.3
304.24896	39.4
305.13293	14.1
306.30292	13.5
307.35117	13.9
308.18018	33.6
309.19196	16.1
310.20807	3.1
311.2016	13.3
312.52539	8.9
313.30826	32.7
314.45282	25.9
315.10309	47.4
316.10455	8.4
317.14792	17.9
318.00577	2.4
318.97174	21.5
320.53998	48.7
322.33578	15.3
324.36697	9.5
325.35452	24.6
327.38458	12.1
328.17111	33.7
329.28693	180.7
330.29614	42.0
331.47675	55.8
332.28339	153.7
333.22433	72.6
334.17319	63.7
335.56924	2.7
336.44891	12.0
339.37915	38.4
341.22955	95.7
342.19116	3.0
343.24734	34.4
344.20416	16.6
345.24048	14.8
346.44669	103.0
347.29041	47.1
348.36197	75.6
349.31006	18.0
350.30182	67.8
351.16937	27.8
355.71338	33.7
356.45023	88.8
357.26965	294.6
360.67255	6.6
362.19452	11.6
363.31372	13.4
364.24649	37.2
365.24356	20.8
365.93417	8.5
369.09076	3.8
373.26834	353.8
374.25253	924.9
375.15033	1019.5
377.28284	29.6
383.66525	57.8
384.36835	20.8
391.29773	1813.7
392.30066	596.4
393.35324	264.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H12
PEPMASS=391.282859
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -44.0276; sirius atomic difference: -2C, -4H, -1O; buddy atomic difference: -2C, -4H, -1O); potential ISF; spectral match to CCMSLIB00006679995, DEOXYCHOLIC ACID [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H12
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H12
SCANS=817
ADDUCT=[M+H]+
EXACTMASS=390.275558974685
FORMULA=N/A
SPLASH=splash10-0006-0009000000-670f2b151bf628e73ce6
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=N/A
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
171.13634	23.0
311.23245	23.0
327.25601	23.0
327.2739	93.0
329.28818	47.0
343.25763	23.0
345.27844	186.0
347.29468	140.0
355.25848	70.0
373.2724	95.0
389.27249	49.0
391.03595	50.0
391.2818	2253.0
391.30975	51.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H13
PEPMASS=391.282959
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -44.0275; sirius atomic difference: -7C, -4H, 2N, 1O; buddy atomic difference: -2C, -4H, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H13
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H13
SCANS=818
ADDUCT=[M+H]+
EXACTMASS=390.275658984375
FORMULA=N/A
SPLASH=splash10-0037-1958000000-ddbefa4e133d6cc64e53
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap Velos
IONIZATION=ESI
CHROMATOGRAPHY=LC
69.35741	13.3
71.10555	256.1
72.06731	99.2
81.2042	5.6
83.18355	18.9
84.14069	6.4
85.16086	22.9
87.19662	11.9
88.15575	19.0
89.25581	12.1
91.03384	28.3
93.15425	12.7
95.1823	30.4
96.09888	3.3
97.13806	162.7
98.20633	7.6
99.15747	246.9
100.52946	7.1
101.19211	68.9
106.01479	4.1
107.18053	31.1
108.13812	17.5
109.10143	79.6
110.07504	14.8
111.13379	141.6
113.0994	736.0
114.20142	328.2
115.08324	166.4
118.15472	10.5
119.20914	40.9
121.22698	53.4
123.20302	175.0
124.12283	25.1
125.12363	46.5
126.17624	10.0
127.17626	74.3
128.1971	4.7
129.17456	7.5
131.14557	48.0
132.29877	3.3
133.15253	31.7
134.10019	3.6
135.15193	14.7
136.13408	12.0
137.12602	66.0
138.09962	11.0
139.17314	93.7
140.18073	14.8
141.2171	68.8
142.19104	13.7
143.0816	17.0
144.31549	6.1
145.09439	7.5
147.10263	6.3
148.1423	1.9
149.02612	2009.5
150.01392	951.7
151.08066	23.1
153.05423	39.9
154.29559	2.0
155.01196	57.1
156.43546	10.9
157.09338	236.6
159.14145	25.5
160.25314	20.8
161.0481	3.8
162.19073	10.6
163.29442	19.5
164.09415	24.3
165.31805	49.3
165.98895	7.3
167.06406	495.1
168.10912	255.7
169.12851	85.7
170.18127	4.3
171.14764	83.5
173.18692	18.5
174.13724	22.0
175.10835	4.9
176.30457	29.8
177.12988	46.2
178.1763	25.3
180.17981	13.1
181.23315	15.3
182.03793	11.0
182.97998	21.5
184.26932	12.6
185.13527	18.0
187.27324	21.6
188.01511	3.8
189.12692	5.0
190.36783	13.8
191.24045	26.8
193.14832	24.6
194.34653	9.5
195.23166	79.3
196.19699	43.6
197.1449	19.4
199.12955	13.3
201.26865	51.9
203.0282	8.3
204.26459	61.3
205.19559	31.2
207.28833	12.0
208.28909	19.1
209.26883	20.1
211.28897	28.7
213.87778	14.7
215.12344	42.0
216.44611	12.2
217.18585	36.5
218.04294	11.6
218.99548	52.7
220.1163	26.1
221.21106	46.7
222.22141	11.3
223.129	51.3
225.03107	18.1
227.15497	26.4
228.29233	3.6
229.34729	62.4
230.34042	22.0
231.3472	24.4
233.28983	31.3
234.39563	65.3
235.125	9.0
236.30951	24.3
237.25879	22.4
238.27264	24.2
239.02621	5.1
241.26895	13.2
243.19775	8.3
244.04578	3.3
245.25046	25.5
246.53494	19.2
247.24448	9.1
248.32446	7.3
249.61301	27.4
250.70151	62.3
252.2334	18.0
253.28238	31.0
254.21561	14.2
255.45718	34.4
256.56314	5.1
257.20917	35.4
259.48355	28.3
260.42691	53.8
261.31894	192.2
262.18781	292.9
263.14096	36.5
264.25772	27.5
265.28473	16.2
267.1694	20.1
268.19992	7.6
269.24402	4.2
270.33691	13.7
271.34589	20.0
272.62326	9.1
273.27051	21.1
274.18893	24.7
275.20752	4.5
276.4198	4.5
277.12454	19.6
278.23068	60.2
279.18582	919.1
280.16443	1600.8
282.5213	5.4
285.28452	26.6
286.31625	32.5
287.29672	48.6
288.12018	19.6
289.32874	17.7
290.46948	3.1
291.25397	34.6
292.17117	21.8
293.3132	12.9
294.4379	19.4
295.24869	13.6
297.23752	36.4
299.29871	45.5
300.01813	4.5
301.22394	29.3
302.35345	13.4
303.19275	21.4
304.03738	60.9
305.31134	13.7
306.28699	15.0
307.5401	2.5
308.45139	10.9
309.34515	30.6
310.19342	9.3
311.28543	24.5
314.52264	55.7
315.30984	61.2
316.39294	6.4
317.36725	22.7
318.28195	29.6
319.3555	20.7
320.49493	20.7
321.4028	27.5
323.19534	12.4
325.2998	23.3
329.28265	90.3
330.33154	63.5
331.36914	45.8
332.35931	153.3
333.3038	56.3
334.38321	86.1
335.14566	10.3
337.22235	8.0
338.6608	13.4
339.4039	25.9
341.04382	132.1
342.21552	24.3
343.44656	12.3
345.27081	44.8
346.43549	34.1
347.29175	63.4
348.32257	19.8
349.31183	26.4
350.22	100.7
351.13922	40.2
355.39075	15.4
356.23862	136.5
357.28189	335.2
358.26501	27.1
360.79913	26.5
364.48224	42.8
371.30524	4.4
372.73602	28.5
373.59521	253.4
374.3324	841.3
375.3009	1054.8
377.56729	26.9
382.52661	22.4
384.33783	33.3
391.42334	1779.0
392.3338	843.0
393.33414	161.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H14
PEPMASS=391.283173
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -44.0273; sirius atomic difference: -7C, -4H, 2N, 1O; buddy atomic difference: -2C, -4H, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H14
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H14
SCANS=819
ADDUCT=[M+H]+
EXACTMASS=390.275872607422
FORMULA=N/A
SPLASH=splash10-0006-0549000000-94e959abf608542d9870
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap Velos
IONIZATION=ESI
CHROMATOGRAPHY=LC
71.07932	297.9
72.05911	68.1
83.24952	6.6
85.11234	19.2
87.41606	2.5
89.04041	40.7
91.07092	17.0
93.13995	33.2
95.00075	3.4
97.18088	37.9
99.11359	72.5
101.19182	39.4
103.1874	3.8
105.33109	5.8
107.03339	4.8
108.01286	4.9
109.27991	35.6
110.1005	4.7
111.14372	18.2
113.1054	814.8
114.13083	372.2
115.14989	56.4
117.2153	12.7
119.3193	11.9
121.10878	5.1
122.15891	11.4
123.12115	104.3
124.12926	23.7
125.10179	46.5
126.21704	6.0
128.07281	15.5
129.12802	11.4
131.08524	9.0
133.04553	56.0
134.07224	26.9
135.08502	10.9
136.18356	16.2
137.17828	6.7
138.13931	26.7
139.21478	40.4
140.15569	4.3
141.18295	31.5
143.21196	6.4
144.05118	4.7
147.15407	26.7
149.00479	2332.5
150.02551	1433.7
151.07086	45.5
152.17935	11.1
153.19479	12.8
154.42055	44.0
155.14029	20.1
157.04831	84.1
159.19347	15.1
162.31676	12.5
163.07489	6.5
164.21835	21.1
167.13278	362.1
168.104	270.3
169.16634	41.9
170.21072	8.4
171.17407	37.2
172.05481	9.3
173.17017	12.5
174.60098	23.7
175.24336	7.9
177.16179	11.2
178.37445	9.6
179.16071	7.9
180.08626	3.5
181.24295	16.8
182.12363	7.4
183.19388	9.4
184.4614	2.3
185.23775	43.3
186.09875	2.7
187.16272	3.7
188.48386	14.1
189.17776	14.0
190.17723	8.1
191.13776	49.6
192.2558	42.9
195.14801	86.8
196.12354	35.6
197.09122	9.7
198.28613	2.4
200.05417	11.0
201.10089	17.6
203.07098	21.7
204.14282	35.4
204.98743	4.4
206.19263	22.0
207.04318	33.3
208.28528	17.3
209.24698	28.2
210.27533	3.3
211.09949	24.0
212.17697	18.8
213.14853	24.8
216.28583	14.9
218.31277	27.0
219.21243	17.6
220.14349	9.5
221.16803	40.1
222.40021	10.5
223.27609	24.5
224.13303	32.8
226.19757	12.2
227.28506	19.9
228.18823	17.0
229.04016	6.9
230.44952	10.2
232.44534	26.5
233.12494	24.4
234.2374	59.3
235.40839	13.4
236.19604	26.6
237.27753	25.4
238.25272	11.4
239.4314	10.3
240.30399	5.5
241.15176	29.1
242.1239	8.6
243.50119	23.5
244.36603	8.7
245.18918	15.1
246.12448	2.1
248.1673	30.8
249.21939	33.9
251.07031	54.0
252.17688	13.8
253.26199	10.7
254.09537	9.1
255.17126	21.0
257.08069	3.6
258.17651	4.6
259.16095	24.6
260.17477	43.3
261.17197	341.4
262.18787	293.3
263.49155	27.7
264.23972	40.3
265.17365	27.3
266.45288	42.3
267.34158	10.2
268.19522	10.2
269.25278	4.6
270.26373	10.4
271.31964	55.4
272.20401	15.7
273.24753	23.8
274.35403	14.8
275.21436	13.4
276.63589	11.2
277.50412	43.7
279.13388	1197.2
280.13211	2167.6
280.8934	63.4
282.35007	30.5
283.27039	9.4
284.2319	10.1
285.36035	21.3
286.34698	25.6
288.26813	25.8
289.4494	55.1
290.48923	48.3
291.3363	30.4
292.24219	32.1
293.15164	16.4
294.0914	12.3
295.18951	50.4
296.28091	12.8
297.42944	3.6
300.57578	15.2
301.23862	46.7
302.3609	16.5
303.36914	25.2
304.1796	40.5
305.19101	33.6
306.56418	43.3
307.18365	48.6
307.90683	5.0
309.17627	20.4
310.34106	47.1
311.29263	18.2
312.19547	4.8
313.2995	35.1
314.11414	20.0
314.83032	3.4
315.46124	30.8
316.16217	29.7
317.11887	64.0
318.23883	79.6
319.40378	28.4
320.34787	11.1
321.24387	15.8
322.43082	7.9
324.42249	3.0
325.21869	6.8
329.28223	82.1
330.25317	78.7
331.49881	107.2
332.25653	365.9
333.24567	251.6
334.23691	182.6
335.27744	72.6
336.20038	36.3
337.26224	11.6
338.2016	10.7
339.24826	37.5
341.42883	61.5
345.49506	14.0
346.42087	70.0
347.29837	65.5
348.25464	88.4
349.16608	83.5
350.16599	42.1
351.23685	93.3
352.1669	28.1
354.16592	17.6
355.72931	29.5
356.44125	108.3
357.21674	200.4
357.92242	17.4
359.46887	11.2
362.18213	28.2
364.22522	28.9
365.05789	17.7
372.41327	8.9
373.49985	331.2
374.33029	995.1
375.31583	717.4
375.98343	4.5
383.62064	54.5
384.34409	50.9
391.2832	3203.8
392.29135	1925.7
393.28409	985.5
394.18933	4.3
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H15
PEPMASS=391.283173
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -44.0273; sirius atomic difference: -12C, -8H, 1B, 7N; buddy atomic difference: -2C, -4H, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H15
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H15
SCANS=820
ADDUCT=[M+H]+
EXACTMASS=390.275872607422
FORMULA=N/A
SPLASH=splash10-0006-0439000000-2a4ec91657d4d790865a
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap Velos
IONIZATION=ESI
CHROMATOGRAPHY=LC
71.09109	301.9
72.21597	68.2
83.19714	17.6
84.1299	3.8
85.19261	15.3
88.1535	6.4
89.10321	2.9
93.11748	16.0
95.18462	30.8
96.21027	10.4
97.05725	127.7
97.67281	9.4
99.119	178.6
100.36166	6.0
101.12198	58.6
102.13864	10.9
103.11723	16.1
107.1898	34.2
108.12549	4.7
109.11613	66.6
111.08824	68.5
112.106	13.7
113.10569	861.0
114.15825	311.0
115.1419	51.6
116.88952	3.7
118.2554	3.2
119.12485	9.5
120.17764	3.6
121.12968	52.8
122.11171	8.3
123.11199	85.7
124.12666	5.0
125.16577	53.3
127.13035	61.0
128.24854	10.7
129.09251	21.6
130.15536	7.3
131.11221	38.8
134.30328	4.5
135.17776	21.0
137.11485	46.9
138.09937	10.6
139.20245	10.8
141.10971	55.7
142.04573	3.4
143.11636	19.7
147.10706	15.8
149.01338	2183.4
149.99252	939.7
151.12654	30.9
153.11835	46.4
155.13605	9.0
157.15256	128.5
159.14249	32.3
161.27606	15.3
162.2164	28.6
163.25792	29.9
164.11497	16.0
165.29836	20.4
166.24391	3.5
167.05698	372.7
168.00493	239.0
169.11002	95.3
170.33012	24.0
171.15167	57.0
173.18152	20.3
174.31995	11.0
175.25424	2.8
176.048	2.8
177.46494	29.1
178.25073	11.6
179.20099	35.7
179.992	21.1
181.41946	3.2
182.03003	2.8
183.1447	7.5
185.12379	35.2
187.16162	21.5
188.19333	19.1
189.09004	6.6
190.37415	19.7
190.99707	11.0
192.27106	14.1
193.125	31.2
194.07455	10.7
195.10477	37.7
196.22592	26.0
197.29233	10.2
198.13434	7.3
199.17346	34.5
201.19	10.9
202.02243	4.2
203.1705	10.0
204.22305	23.4
205.25351	31.7
206.17233	13.3
207.41315	5.2
208.01666	13.3
209.13861	29.9
211.06586	12.1
213.17212	47.5
214.47348	12.9
215.18542	13.4
216.07791	5.4
218.21811	6.3
219.22244	19.8
220.2851	13.0
221.15668	25.3
222.17847	10.8
225.25159	5.5
227.11536	14.8
229.2493	13.4
230.37628	18.0
231.06604	10.7
231.95734	5.5
233.27374	30.6
234.16592	38.5
235.3074	13.5
238.24493	3.5
239.31403	14.5
240.34006	13.9
241.32831	8.3
242.37711	19.6
243.25034	16.6
244.27179	51.9
244.88333	4.0
247.15433	21.9
248.29977	3.4
249.23431	9.2
250.31036	39.7
251.2612	31.3
252.1734	46.9
253.25943	23.7
254.33041	10.0
257.08975	25.2
258.35684	8.5
260.50543	92.8
261.18997	217.5
262.14545	344.8
263.12329	7.6
264.30377	22.8
265.38693	3.0
267.17496	14.7
268.50266	15.9
269.19461	12.6
271.34808	33.6
272.45618	7.2
273.22565	14.3
275.42084	13.9
276.30331	46.3
277.40674	29.0
278.40744	110.0
279.20871	863.6
280.18643	1781.1
281.22409	8.5
282.34164	3.4
283.28528	23.2
285.4343	44.0
286.3512	17.9
287.30444	27.4
288.33414	15.7
289.0162	14.4
290.32349	21.2
291.2522	7.8
292.26462	24.6
293.1492	29.3
294.37656	31.9
295.32556	18.5
299.29099	6.2
300.19144	17.1
301.18713	52.2
302.18295	2.6
303.25201	20.4
304.32144	37.0
305.25052	39.4
306.3226	17.2
307.28207	43.5
308.29669	4.3
309.27765	8.1
310.26355	10.9
311.28903	36.7
312.26181	7.9
314.36563	12.5
315.19873	41.3
316.2099	14.5
317.22263	76.2
318.32285	38.6
319.39658	13.6
320.27283	5.2
321.22318	3.1
322.28168	36.9
325.19104	41.2
327.3204	6.2
328.37027	11.0
329.28751	90.4
330.43405	34.1
331.29675	52.1
332.28546	272.1
333.20615	68.4
334.28131	185.4
335.11752	43.2
335.85248	17.9
336.50345	8.1
337.1756	16.9
338.44489	8.5
339.38547	21.8
341.24014	89.7
342.08093	9.9
345.23141	34.3
346.2435	59.1
347.29578	101.4
348.24902	93.2
349.26071	53.2
350.50443	82.4
351.25714	86.0
353.09198	6.4
354.108	15.2
355.62051	23.6
356.35056	110.1
357.19257	335.6
357.85397	4.4
358.48267	7.8
360.36713	10.8
362.66415	24.8
364.3168	69.4
365.11465	9.6
369.27252	32.3
373.31833	179.0
374.30484	1099.5
375.2171	1074.6
376.19464	22.8
383.44614	55.5
384.27859	52.8
391.35162	3451.7
392.32181	2038.9
393.24091	1467.1
393.96021	70.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H16
PEPMASS=391.283203
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -44.0273; buddy atomic difference: -2C, -4H, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H16
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H16
SCANS=821
ADDUCT=[M+H]+
EXACTMASS=390.275903125
FORMULA=N/A
SPLASH=splash10-0fgn-1958000000-79fc35b9287127c9e445
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap Velos
IONIZATION=ESI
CHROMATOGRAPHY=LC
71.1305	325.9
72.24301	65.9
83.34537	16.8
85.13625	28.9
86.86806	4.7
90.16368	6.1
91.268	9.1
93.15463	21.8
94.44099	3.8
95.11726	81.8
97.15916	213.9
98.17667	8.6
99.02254	187.3
100.21783	3.2
101.1955	82.5
105.16179	6.7
106.27188	10.7
107.17175	10.4
109.16521	96.2
110.099	29.7
111.13557	157.2
112.08054	15.4
113.12444	751.2
114.17203	308.5
115.16699	102.6
119.21581	17.7
121.27994	21.9
123.13828	209.5
124.24069	11.3
125.13075	71.3
126.133	22.8
127.01978	117.6
128.0372	14.6
129.23334	11.6
131.09998	62.3
132.2009	16.3
133.11482	26.6
134.34198	11.1
135.20523	19.2
136.16058	40.6
137.25435	27.8
139.22922	34.5
140.16356	5.6
141.12013	71.8
142.08707	15.1
143.1268	29.7
145.11292	4.8
146.04422	7.0
147.03381	25.0
148.97597	2304.3
150.09055	1188.0
151.20198	56.9
152.0441	12.0
153.18901	50.8
155.22891	46.1
155.98868	7.0
157.17081	292.1
159.20934	10.2
161.1411	18.1
163.20282	57.9
164.20723	52.4
165.20105	80.4
167.06564	480.9
168.08841	244.5
169.10641	137.6
171.10538	99.2
173.34068	36.4
176.14651	10.5
177.17032	35.3
178.1738	32.4
179.15942	9.7
180.1154	17.2
181.13901	74.0
181.79175	2.8
183.11473	6.9
185.13303	29.9
187.12463	53.1
189.30798	2.7
190.17084	6.2
191.09399	11.6
192.18234	22.9
193.09567	18.6
194.21707	2.9
195.12897	137.3
196.20959	20.8
197.14874	19.7
199.29263	65.9
201.12781	23.8
202.27792	2.7
203.04184	11.7
204.24567	27.6
205.14703	42.6
206.15976	30.5
206.80161	5.7
208.08325	7.1
209.05136	28.0
211.13306	34.0
213.05551	12.6
215.13708	17.8
217.23804	24.3
218.19678	15.2
219.15598	29.9
220.13721	51.5
221.20419	32.2
222.04681	21.6
224.23367	4.4
225.18893	8.7
227.1991	55.8
228.00067	5.5
229.25375	25.9
230.33893	7.3
231.07141	6.3
233.14203	36.1
234.15189	8.9
235.21866	23.2
236.22705	17.7
237.22388	17.1
238.28125	7.9
239.10361	12.1
240.05139	3.0
241.39795	5.2
243.14001	14.7
245.17886	34.3
246.96423	22.5
248.26376	25.9
249.5961	36.7
251.24133	24.8
252.1312	27.4
253.28586	7.6
254.39838	9.9
255.12524	8.5
256.28674	11.8
258.59973	8.1
260.28027	51.1
261.13123	194.1
262.19	375.6
263.18723	21.7
265.13202	18.3
266.29715	7.9
269.16895	23.4
271.10291	22.1
272.95743	21.9
275.41513	10.1
276.39355	28.1
277.27405	47.7
278.21802	131.1
279.16928	987.5
280.129	1817.5
281.04877	44.8
282.17157	30.9
283.27222	8.4
284.32053	16.9
285.32275	23.3
287.24377	31.6
288.15112	16.1
289.37616	27.8
290.12488	29.9
291.35846	19.2
292.32809	43.2
293.29044	49.7
294.33603	15.5
295.29819	36.6
297.18451	25.8
297.95026	4.9
299.4288	7.7
300.22937	9.2
301.12732	47.6
301.92648	6.7
303.1792	42.9
304.26682	46.7
305.27243	7.6
306.22372	23.6
307.11047	41.7
308.22742	15.9
309.36545	15.0
310.02457	8.7
311.1752	6.2
312.22977	16.2
313.46417	3.4
315.25275	51.8
316.34726	18.1
317.17245	16.9
318.24261	44.8
319.37335	24.0
320.21146	49.2
321.41196	18.3
322.25146	17.9
322.95764	11.1
324.34561	13.9
325.36774	51.0
327.22147	16.9
328.64017	46.4
329.28473	113.7
330.31573	25.0
331.34137	36.7
332.31107	191.5
333.25659	49.2
334.37885	86.2
335.21927	37.8
338.09564	18.8
339.26086	8.2
341.15384	155.7
344.44849	10.5
345.64984	38.7
346.33212	82.0
347.28812	57.0
348.20261	29.7
349.22537	50.9
350.58344	35.3
351.26642	32.2
353.69949	24.6
355.50424	61.0
356.49802	254.8
357.189	403.7
358.15341	11.0
358.93362	8.2
360.43063	5.5
363.30014	20.3
364.34662	61.0
365.17322	21.8
373.37424	534.0
374.34988	1338.5
375.19031	1021.6
376.03531	20.4
377.24792	19.2
378.59503	6.4
384.28131	44.1
391.29242	1523.3
392.2735	506.9
393.26743	205.1
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H17
PEPMASS=391.287367
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -44.0231; sirius atomic difference: -2C, -4H, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H17
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H17
SCANS=822
ADDUCT=[M+H]+
EXACTMASS=390.280066527133
FORMULA=N/A
SPLASH=splash10-0006-1049000000-7b7490d630193fe4c376
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=SCIEX
INSTRUMENT_MODEL=TripleTOF 5600
IONIZATION=ESI
CHROMATOGRAPHY=LC
58.83372	0.0
59.01661	1.5
59.04411	0.0
59.05532	0.0
59.06834	0.0
59.07291	0.0
60.42747	0.0
60.75181	0.0
61.98798	0.0
76.97121	0.0
77.04057	0.0
96.9612	0.1
96.97404	0.0
97.06858	0.0
98.95561	0.0
109.06791	0.0
121.02988	0.0
123.04525	0.0
123.07892	0.0
127.11597	0.1
134.03629	0.1
139.0051	0.0
147.0096	0.0
156.95917	0.0
167.09998	0.0
167.11365	0.0
173.67053	0.0
174.98994	0.0
181.06413	0.0
197.15312	0.0
199.15488	0.0
205.16013	0.0
206.89331	0.0
211.17078	0.1
217.15111	0.0
221.15346	0.0
223.16745	0.0
223.18257	0.0
224.99118	0.0
231.62685	0.0
232.91643	0.0
233.15453	0.0
237.23149	0.0
238.56491	0.0
243.17506	0.0
245.48814	0.0
247.14842	0.0
247.16951	0.0
249.14838	0.0
252.91107	0.0
253.21289	0.0
270.86966	0.0
270.92435	0.0
270.94632	0.0
271.21936	0.0
272.58606	0.0
275.23526	0.0
275.29309	0.0
276.27051	0.0
277.14383	0.7
283.25003	0.0
283.26468	0.1
287.26923	0.0
292.25223	0.0
292.97049	0.0
293.17859	3.9
293.27859	0.0
294.15137	0.0
294.18015	0.3
294.21127	0.0
294.89185	0.0
295.17825	1.2
295.22565	0.1
295.25183	0.1
295.27615	0.0
296.17783	0.0
296.38437	0.0
299.03595	0.0
301.27762	0.0
303.29233	0.0
303.30331	0.0
307.19577	0.0
309.2601	0.1
311.24777	0.0
311.26645	0.0
313.25659	0.2
319.25195	0.0
323.18686	0.0
327.26834	0.0
329.28516	0.3
330.85876	0.0
330.88623	0.1
330.95047	0.0
330.97485	0.0
331.04449	0.0
331.07623	0.0
331.19318	0.0
331.224	0.0
331.2662	0.7
331.30936	0.0
337.26605	0.0
345.13464	0.0
345.14844	0.0
345.28406	0.0
346.96368	0.0
347.29602	2.5
348.39481	0.0
353.2804	0.0
355.28183	0.1
355.30215	0.0
373.03888	0.0
373.2789	0.4
390.0025	0.0
390.02625	0.1
390.81964	0.0
390.95358	0.0
390.99124	0.0
391.12103	0.0
391.16208	0.1
391.19806	0.1
391.2301	0.0
391.28482	8.7
391.35016	0.0
391.43515	0.0
391.72421	0.0
391.81082	0.0
391.83316	0.0
392.26636	0.0
392.28452	0.0
392.39774	0.0
392.6564	0.0
393.11942	0.0
396.75888	0.0
397.20322	0.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H18
PEPMASS=391.283417
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -44.0271; sirius atomic difference: -14C, -20H, 10B, 2N, 1O; buddy atomic difference: -2C, -4H, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H18
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H18
SCANS=823
ADDUCT=[M+H]+
EXACTMASS=390.276116748047
FORMULA=N/A
SPLASH=splash10-0007-1859000000-f9d7b8edb132d717c1de
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap Velos
IONIZATION=ESI
CHROMATOGRAPHY=LC
69.15591	12.9
71.05958	299.3
72.22344	82.3
79.15187	4.7
83.24954	18.2
85.32295	14.8
88.19543	3.6
89.082	14.4
91.11841	10.9
93.22675	11.3
95.11675	45.0
97.14008	193.1
98.28117	11.8
99.13244	242.1
100.07826	2.9
100.99503	95.1
101.6331	9.0
105.23097	11.0
107.16361	26.8
109.05965	46.5
111.14579	137.8
112.03654	4.6
113.15013	852.6
114.13317	253.4
115.05055	146.6
117.20431	7.6
118.06541	3.3
119.07997	14.7
120.16934	4.2
121.09505	40.8
123.06778	126.6
124.17661	16.7
125.10103	56.8
127.0614	112.8
128.1183	17.6
129.1188	15.1
131.00156	71.0
133.07831	58.2
134.19684	4.6
135.10323	33.1
136.17583	20.6
137.22345	69.0
138.1022	10.7
139.12924	44.1
140.11285	18.5
141.08154	60.6
143.10904	31.1
145.08885	10.0
146.05356	3.0
147.11078	16.4
148.02963	2.7
148.98807	2091.2
150.01434	1099.6
151.1244	21.8
153.13669	86.8
154.27771	35.1
155.14401	41.7
157.00714	273.8
158.24651	8.2
159.1626	13.1
160.07278	11.4
162.16573	13.6
163.34267	11.1
164.2626	17.6
165.17169	71.5
167.02371	479.9
168.01958	232.8
169.11478	78.1
171.15793	79.7
173.08372	21.6
174.18672	9.7
175.0974	9.0
176.04028	14.5
177.06638	34.8
178.44955	13.1
179.35809	17.2
180.23514	8.7
181.09087	20.1
182.18198	5.3
183.15829	19.1
185.21866	63.6
187.22351	30.8
188.24036	7.6
189.40158	6.2
191.15065	20.5
192.23666	13.4
193.32916	6.9
194.5835	13.4
195.224	89.6
196.18643	29.5
197.15585	4.6
199.31387	27.7
201.18073	20.4
202.25836	7.7
203.26276	12.7
204.1113	14.7
205.17093	32.0
206.20203	21.4
207.27631	18.8
209.2652	12.0
211.20535	31.5
212.20752	7.8
213.14157	15.7
214.26318	9.3
215.04166	23.9
217.06824	7.0
218.16321	27.4
219.3989	22.0
220.14517	12.1
221.28116	14.2
222.06656	27.6
225.1637	28.0
226.26837	2.8
227.18796	21.1
229.02582	27.4
231.10843	49.9
233.13342	3.4
234.2016	14.4
235.23877	34.6
237.26785	13.7
238.23578	39.7
239.04636	28.3
240.46124	3.2
241.19376	36.0
242.44757	5.0
243.30048	59.3
244.16492	11.4
245.25226	29.8
246.34616	7.5
247.23361	30.4
248.20761	46.1
249.104	11.4
250.22894	28.8
251.39526	7.3
252.12903	36.7
253.28085	5.9
255.24643	9.2
257.1351	20.7
257.7663	9.1
259.1308	35.1
260.24826	18.4
261.18515	196.5
262.15628	302.9
263.18536	21.3
264.10895	26.6
265.1886	5.5
266.36404	5.2
267.34525	7.9
268.22336	10.1
269.15894	21.9
271.07111	4.2
273.29309	26.1
274.18439	6.2
275.19604	34.8
276.11227	54.4
277.28741	45.6
279.08414	898.6
280.1124	1529.2
280.76343	57.7
282.32867	7.1
283.2168	18.3
284.18652	6.9
285.27176	22.7
286.6543	13.7
287.34534	29.4
289.37939	17.3
290.12332	22.5
291.15408	45.1
292.2825	16.1
293.13712	6.4
293.84991	8.9
295.20935	7.4
297.24063	5.1
299.23434	24.5
301.20499	7.6
302.27802	17.0
303.01782	58.6
304.1951	68.2
305.24951	37.6
306.31259	8.7
307.19067	18.3
308.29367	3.6
309.41809	17.7
310.23175	15.8
313.32687	3.4
314.21872	30.8
315.17273	48.1
317.27414	26.9
319.36581	13.3
320.21323	18.3
321.29547	33.5
323.23212	5.1
323.92413	9.2
325.23947	69.3
328.26147	32.2
329.28241	141.0
330.47513	19.6
331.3382	32.5
332.2395	174.7
333.25912	107.4
334.24869	118.6
335.20224	33.1
336.27594	35.5
339.28757	13.4
341.26001	60.9
345.32266	52.7
346.3721	82.2
347.29568	59.1
348.28336	66.3
349.32599	79.4
350.39648	23.2
351.12067	38.5
354.28104	21.6
355.58643	40.9
356.30743	191.9
357.1889	271.0
358.01578	5.6
362.1637	8.7
363.44958	42.1
364.09424	24.9
372.2569	10.9
373.39224	294.2
374.35202	873.4
375.21655	736.8
376.47357	12.8
377.21997	15.2
383.44733	23.8
384.24109	47.7
391.30453	2401.1
392.2897	876.3
393.23401	378.8
393.84302	5.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H19
PEPMASS=391.283661
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -44.0268; sirius atomic difference: -7C, -8H, 1B, 5N, -2O; buddy atomic difference: -2C, -4H, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H19
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H19
SCANS=824
ADDUCT=[M+H]+
EXACTMASS=390.276360888672
FORMULA=N/A
SPLASH=splash10-0006-0649000000-d4e587a682da26c8d697
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap Velos
IONIZATION=ESI
CHROMATOGRAPHY=LC
65.61661	3.7
67.09885	4.3
69.38041	7.3
71.06516	269.9
72.07867	29.7
72.70839	4.5
81.10002	6.1
83.13824	14.9
84.14755	8.0
85.09024	23.0
86.15223	23.7
88.20004	20.4
89.45129	13.2
90.16546	11.8
93.18566	16.0
95.08421	56.9
96.09172	2.6
97.09843	176.3
98.14983	12.6
99.03368	283.0
101.14769	76.9
105.21951	8.7
107.10191	13.7
108.119	3.8
109.19208	55.8
110.17099	3.4
111.09622	111.7
112.02965	4.2
113.13516	750.4
114.11994	218.4
115.10223	95.8
118.11972	2.7
119.14423	43.6
120.23827	11.4
121.14793	27.4
122.09081	5.7
123.17152	78.4
124.08574	41.7
125.13261	57.9
126.07224	8.5
127.13467	117.6
127.81323	4.0
129.13245	19.2
131.14139	16.4
133.15099	14.3
134.14545	5.4
135.08795	23.4
136.20514	12.6
137.11765	36.7
138.1357	8.5
139.22372	46.6
140.42699	15.2
141.09241	50.6
143.12898	15.6
145.2619	6.3
147.19052	5.2
149.02408	1792.0
150.00276	778.1
151.17143	5.3
153.15842	46.0
155.18805	21.1
157.09467	238.0
159.24026	31.2
160.95807	35.4
162.14644	6.3
163.14365	19.7
165.15025	8.6
166.13971	3.2
167.10724	291.8
168.04994	193.7
169.16263	72.1
170.26825	8.2
171.14154	42.4
173.0777	37.4
175.22646	36.5
176.15161	13.9
177.35815	40.0
178.21588	7.5
179.03653	10.6
181.22174	21.9
182.4191	10.7
183.15736	12.0
185.11604	33.5
187.24139	52.4
188.4104	2.7
189.20724	17.9
191.23732	19.5
192.10593	22.4
193.23788	7.6
194.35297	15.9
195.18494	99.6
196.14267	30.2
199.26697	23.3
201.10049	32.6
202.99429	16.2
204.15994	46.9
205.07227	6.8
206.13412	33.1
207.21002	19.1
208.07254	11.9
209.23062	34.4
211.10226	21.7
212.25327	2.6
213.17499	3.4
214.54172	11.6
215.25131	19.5
216.05283	7.6
217.16855	22.5
218.04834	17.3
219.19891	20.0
220.41534	19.6
221.25735	6.5
222.44434	3.0
223.08533	17.3
226.89865	21.8
229.1449	41.6
230.24182	26.0
231.18484	20.4
233.32419	10.3
234.1507	35.5
235.26181	17.4
236.0683	7.2
237.27502	60.7
239.17838	12.5
241.33286	17.6
242.49692	14.6
243.19177	21.7
245.34723	42.3
246.38193	7.6
247.33362	22.8
248.18234	5.9
249.16345	26.7
250.12894	36.9
251.08472	15.6
252.26007	26.7
253.22281	4.5
254.2294	14.9
257.18195	23.3
258.31482	3.5
259.26093	5.0
260.22736	33.9
261.1525	211.0
262.23019	276.1
263.37982	39.2
264.32684	31.3
265.30969	13.5
267.15799	13.5
268.28647	6.4
271.30734	29.4
272.22653	7.9
273.23193	34.8
276.50116	15.0
277.29782	31.8
278.13007	77.4
279.10196	788.5
280.15921	1557.5
281.10202	20.7
283.02692	18.0
284.33942	12.1
285.43741	14.0
286.30099	44.0
287.24319	21.2
288.32605	40.1
289.28751	22.9
290.36972	52.6
291.28656	20.1
292.33054	20.7
293.38635	9.0
294.19443	6.4
296.71677	10.9
299.27725	5.0
300.09964	6.1
301.22238	17.3
303.35962	16.9
304.2771	123.0
305.10062	6.6
307.22858	17.4
308.02484	9.2
310.2861	15.7
311.34998	25.9
312.48965	9.5
314.07797	4.7
315.24762	30.3
316.6637	6.8
317.33694	4.9
318.20087	9.6
319.34741	20.7
321.27469	14.8
322.25079	9.6
323.25446	13.3
325.20123	25.6
327.17374	16.7
328.40121	10.7
329.28021	75.0
330.40863	77.1
331.13971	6.0
332.25952	159.0
333.23599	95.5
334.29599	76.5
335.23145	32.7
336.93695	18.5
338.54126	4.3
339.28223	8.9
339.9361	6.3
341.21289	36.0
345.27808	18.3
346.34061	99.2
347.2999	58.9
348.41278	104.8
349.24658	43.2
350.11362	18.3
351.29388	32.2
352.24597	11.3
354.33871	2.4
355.61963	48.3
356.37457	107.8
357.14725	249.1
357.94382	29.6
362.58566	9.4
363.42874	7.5
364.47968	64.9
365.33569	8.9
372.18112	3.2
373.44202	197.7
374.3154	1028.9
375.18854	1125.3
376.43472	15.1
377.08734	10.7
383.62183	39.5
384.27246	33.3
391.32132	2768.8
392.29279	1304.5
393.25412	513.1
394.19855	15.1
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H1A
PEPMASS=391.283783
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -44.0267; sirius atomic difference: -7C, -4H, 2N, 1O; buddy atomic difference: -2C, -4H, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H1A
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H1A
SCANS=825
ADDUCT=[M+H]+
EXACTMASS=390.276482958984
FORMULA=N/A
SPLASH=splash10-0006-0649000000-571e8183be1078c94ddb
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap Velos
IONIZATION=ESI
CHROMATOGRAPHY=LC
71.14034	317.0
72.1833	45.8
74.98218	8.2
83.11491	24.2
85.04591	9.3
88.19764	13.4
89.08747	28.5
91.09541	14.8
93.12117	44.4
95.15761	65.9
97.17363	186.6
98.146	8.0
99.04058	278.3
99.95094	38.2
101.14252	105.6
105.01128	3.2
107.12523	77.1
109.08629	107.3
110.09927	17.2
111.14779	161.8
111.95547	11.2
113.08139	770.5
114.17784	327.1
115.17082	146.9
117.30482	3.4
118.11057	13.1
119.89833	8.6
121.28072	37.7
123.10411	94.2
124.09979	12.0
125.09549	58.0
125.91727	3.4
127.10179	83.8
127.89765	11.3
129.19194	25.2
131.15958	52.0
132.10336	5.7
133.15675	53.0
134.27509	14.2
135.15024	5.1
136.16162	12.9
137.10251	79.6
137.98288	14.7
139.03297	39.4
140.25507	9.0
141.08183	118.6
142.08299	3.7
143.16457	28.6
144.26285	30.4
145.18188	14.2
147.03835	20.4
147.81665	3.3
149.02687	1942.7
150.06787	919.9
151.14346	54.2
152.33157	35.9
153.26175	32.0
154.17166	26.2
155.17015	39.2
157.16638	298.6
158.17523	5.4
159.14819	14.6
160.43777	11.0
161.07246	9.2
162.28291	3.8
163.1293	28.1
164.25378	34.6
165.17731	55.3
166.09958	6.3
167.09549	358.5
168.11884	143.5
169.31735	75.1
170.14737	12.3
171.11768	109.5
171.99124	6.5
173.16946	77.3
174.26222	5.6
175.33899	9.1
177.25195	51.4
178.23511	20.5
179.05798	22.6
180.1647	22.1
181.12424	48.6
182.423	14.2
183.28439	19.7
184.19579	7.8
185.20758	40.4
187.19832	16.3
188.24243	5.4
189.16586	17.3
190.12766	9.5
191.17116	73.0
192.21191	7.2
193.22473	35.2
194.1778	36.9
195.25314	61.4
196.19812	32.4
197.0206	15.2
199.02106	6.7
200.18927	27.5
201.16013	69.6
202.28055	7.3
203.20334	32.1
204.13367	39.6
205.29306	25.9
206.12735	8.4
207.17307	30.7
209.05423	54.6
210.23611	28.7
211.25092	31.4
212.00873	5.8
213.2373	6.9
215.04626	29.4
216.95828	37.9
218.14795	13.2
219.13168	82.4
220.21524	14.3
220.98975	37.2
222.23227	37.5
223.25583	49.1
224.26859	9.2
225.25412	23.2
226.29068	31.2
227.16174	59.5
229.19138	15.9
230.17093	27.7
231.13428	20.9
232.22824	24.3
233.33499	35.0
234.18442	19.3
235.19476	42.1
236.24719	8.2
237.01785	16.5
237.97006	22.0
239.11935	35.8
240.21158	7.1
241.33603	12.6
242.24295	16.5
243.19043	25.3
245.23267	37.0
246.19556	16.7
247.29666	16.8
248.03302	13.0
249.1434	41.8
250.38568	58.4
251.38037	46.2
252.10895	24.3
253.06921	25.8
254.28769	6.8
255.21701	32.8
257.20453	25.0
258.1803	6.3
260.02408	74.9
261.16553	222.1
262.1987	316.3
263.04788	13.9
264.06	28.3
265.32327	45.6
266.27032	27.3
267.23434	47.4
269.12704	23.5
270.61667	31.1
272.2103	49.8
273.45215	15.1
275.29175	33.3
276.45941	11.4
277.17535	36.3
278.34888	94.4
279.16772	743.7
280.13425	1668.2
280.99496	24.8
283.14185	46.1
284.27301	12.3
285.23856	34.0
287.27655	86.5
288.63364	15.6
289.43408	8.6
290.20746	6.2
291.02341	28.0
292.22842	55.5
293.18466	7.2
294.38623	2.5
295.133	3.6
298.27927	24.9
299.19778	34.3
300.93365	78.3
302.24405	27.9
303.18185	15.3
304.15073	37.8
305.29263	40.7
306.33102	7.3
307.20538	44.1
308.16888	31.4
309.28082	17.3
311.33691	17.3
313.19083	19.7
315.08612	36.8
316.18961	26.8
317.15164	43.2
318.25894	27.3
320.28537	20.8
321.26358	28.0
322.36646	11.7
325.2146	23.7
327.29324	17.5
329.28308	177.3
330.42624	57.6
331.4324	17.7
332.24939	150.2
333.02533	76.7
334.17752	68.6
335.08289	48.3
336.18582	22.9
337.18268	7.9
338.22156	15.4
339.30267	26.5
339.96005	5.3
341.20544	80.6
343.36749	6.3
344.41846	34.0
345.19876	7.6
346.47137	65.1
347.29391	128.5
348.34766	63.9
349.17426	37.3
350.32751	89.3
351.36368	7.4
355.60562	35.5
356.30927	117.5
357.15033	293.2
358.20056	28.8
360.35779	17.5
363.31735	19.0
364.28818	86.9
365.3067	32.6
369.2612	6.2
370.80289	7.4
373.32047	259.6
374.27774	1051.5
375.18713	1242.7
376.47195	14.1
377.29047	41.0
383.50189	54.5
384.25397	30.9
391.31821	3115.5
392.27921	1918.0
393.23221	838.0
394.04761	16.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H1B
PEPMASS=391.284027
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -44.0265; buddy atomic difference: -2C, -4H, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H1B
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H1B
SCANS=826
ADDUCT=[M+H]+
EXACTMASS=390.276727099609
FORMULA=N/A
SPLASH=splash10-0016-0935000000-53dd9216b56ff3bba5be
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap XL
IONIZATION=ESI
CHROMATOGRAPHY=LC
102.47477	6888.9
113.00108	4787.7
120.26557	15834.5
127.13473	12685.6
127.14724	9615.4
127.15752	8997.7
127.17505	14172.1
127.18517	10451.2
127.20745	6967.2
127.21674	5332.3
127.22751	12362.0
127.27085	7651.1
127.29369	7027.2
127.31285	9152.9
127.32175	4552.2
135.15643	5644.4
136.42038	4638.3
141.36804	5210.5
143.12526	10697.8
157.7251	5288.0
165.55113	5518.7
166.9312	5065.4
189.91385	9748.7
189.92975	14443.2
189.9664	15832.7
189.99202	7123.5
190.02257	11555.9
190.03944	10005.0
190.05917	10516.3
190.08095	13162.7
190.14017	7495.6
190.15849	11799.2
190.19791	7340.7
190.23683	9117.0
191.89139	14187.5
200.00931	8650.3
200.90359	15332.3
207.83459	6998.7
220.15321	4835.9
239.69839	13060.2
258.06854	6454.0
263.03864	14644.5
279.94312	5713.3
283.76035	6292.0
283.85144	30966.2
289.33374	4898.7
307.87909	14626.2
313.91605	5278.5
314.03787	6063.8
314.10938	5767.1
314.2356	6751.6
314.3934	6471.8
317.15948	5407.0
329.28281	7151.7
341.60492	8203.3
341.66013	45190.4
341.71042	5344.3
341.74423	5284.8
341.77155	5131.9
343.55923	12805.0
345.27811	17689.5
347.29706	8014.4
349.0947	12784.5
353.43521	9451.6
374.85709	5314.6
401.04303	5179.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H1C
PEPMASS=391.284363
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -44.0261; sirius atomic difference: -7C, -4H, 2N, 1O; buddy atomic difference: -2C, -4H, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H1C
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H1C
SCANS=827
ADDUCT=[M+H]+
EXACTMASS=390.277062792969
FORMULA=N/A
SPLASH=splash10-0002-4924000000-33118b88c55c5372f8a0
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap XL
IONIZATION=ESI
CHROMATOGRAPHY=LC
95.30755	6939.1
95.31181	8848.6
95.32555	5014.4
95.33871	23252.0
95.35297	12592.8
95.36374	15350.9
95.37085	9404.0
95.3885	12702.0
95.39906	6292.1
95.40718	14472.4
95.41289	6106.6
95.42223	8650.8
95.43492	12413.8
95.44965	8317.7
95.46424	8023.1
95.4772	5587.1
95.49185	4631.0
95.58046	5530.0
96.46262	5273.9
103.93979	5726.6
104.31713	4724.6
117.11474	4623.2
120.1188	9937.2
120.12549	5810.3
131.40843	5769.3
133.13904	7648.9
133.14786	14322.1
133.158	6123.1
133.18036	8446.3
133.19084	10478.9
133.21634	9072.9
133.22617	8574.6
133.23422	4676.0
133.24818	8502.2
133.26663	6687.2
133.2966	7264.8
133.31029	10383.7
133.35187	5510.5
134.80058	4998.8
135.24707	5245.2
142.52368	4623.1
142.95068	10341.9
148.72678	5841.3
155.53116	5582.5
160.9295	5116.0
168.07362	7670.6
171.0549	5249.8
190.08705	5586.1
198.87411	9418.1
198.89503	15459.5
198.93301	10312.9
198.95467	13468.0
198.97592	11567.4
198.99931	11444.3
199.01834	11825.3
199.06044	15810.8
199.09491	10119.3
199.1241	7008.6
199.14722	7570.2
199.17769	16162.5
199.2278	6727.5
199.2565	10964.0
199.9785	18863.4
207.49713	9902.4
207.51349	7475.2
251.47862	5577.5
260.61057	5360.3
262.61563	12206.0
270.26743	13974.3
283.5643	4913.9
283.85297	26143.6
307.50018	5700.4
328.73251	6816.8
328.76303	4674.4
329.09052	6905.9
329.1601	5457.6
329.28259	17827.0
332.93527	5958.2
340.98178	43145.0
343.01178	16738.8
345.27936	38402.6
347.29352	17157.4
349.09625	9940.0
353.00168	14041.2
380.2265	4616.4
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H1D
PEPMASS=391.284302
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -44.0262; buddy atomic difference: -2C, -4H, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H1D
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H1D
SCANS=828
ADDUCT=[M+H]+
EXACTMASS=390.277001757813
FORMULA=N/A
SPLASH=splash10-0006-0649000000-c54d34a82ef830e50914
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap Velos
IONIZATION=ESI
CHROMATOGRAPHY=LC
71.07501	372.0
72.15897	101.2
73.12726	7.6
82.96796	26.2
85.15504	10.3
87.82433	15.4
89.50757	3.6
92.22102	4.1
93.10107	19.2
95.09958	82.7
97.1284	270.7
99.04605	305.7
100.13078	8.4
101.17172	74.0
103.19425	5.0
105.35297	12.4
106.03585	10.5
107.16535	16.7
109.16941	82.2
111.20396	180.4
112.14271	42.5
113.15039	1046.3
114.15337	331.6
115.07677	106.0
117.01334	5.1
118.3532	12.7
119.18465	13.9
121.07509	42.8
122.30586	9.3
123.16492	140.2
124.29463	19.9
125.08104	82.3
126.22624	18.2
127.08252	150.8
127.71332	4.8
128.75262	6.9
131.16548	19.1
132.18576	11.4
133.19617	45.4
135.12587	31.3
136.14748	37.4
137.08612	44.5
138.11697	9.7
139.12927	57.5
141.18263	95.3
142.16879	14.9
143.18054	12.8
145.23582	43.5
147.11295	27.3
149.02194	2140.0
149.98412	1092.4
151.03229	77.4
153.06375	31.9
155.01755	47.2
157.07449	349.1
159.17531	30.9
160.19714	7.2
163.11752	44.5
164.18436	14.9
165.19704	50.2
167.04234	413.2
168.09741	175.1
169.1051	135.0
169.88789	2.3
171.11563	134.5
172.33127	4.5
173.36777	51.6
173.96799	12.1
175.0163	16.7
176.35017	8.1
177.21368	36.5
178.18245	4.1
179.22278	36.8
181.13251	105.6
183.16354	35.5
184.19684	3.4
185.18747	33.7
186.22748	11.8
187.27194	80.6
188.31174	24.9
189.13666	22.8
190.10245	42.1
191.25668	31.2
192.21017	14.6
193.23276	29.3
194.14697	9.0
195.14868	70.3
196.2131	13.3
197.17676	8.3
197.89871	7.1
199.33813	42.4
201.10904	37.7
202.11508	6.2
203.18152	36.6
204.23953	11.8
205.27847	56.4
206.07697	19.3
207.11026	6.8
208.17926	7.1
209.11774	33.0
211.10037	20.9
213.2886	35.4
215.22006	23.6
217.12952	30.5
219.32285	58.3
220.1337	14.9
221.11884	44.6
223.16608	30.2
224.20602	64.7
225.16971	13.8
226.01743	9.9
227.26065	3.3
228.05981	18.4
229.16986	5.0
231.16174	14.3
232.18463	8.6
233.1926	12.4
234.34183	6.7
235.02728	23.8
236.31509	11.7
237.23657	16.3
238.3461	11.5
239.18472	14.8
240.38046	29.4
241.2493	62.4
242.05368	13.4
243.06598	25.0
244.27441	3.5
245.18637	13.5
246.42932	19.3
247.13626	38.4
248.34683	9.5
250.1142	92.9
251.20001	39.3
252.13501	43.2
256.65155	38.3
257.35342	9.9
259.12619	28.6
260.29745	95.8
261.22589	252.1
262.19113	353.4
263.34637	42.1
264.07956	6.8
265.29901	77.8
266.57147	15.3
267.2493	16.8
268.21506	12.4
271.00827	23.8
272.55743	59.8
273.4021	31.7
275.1701	53.6
276.28033	11.4
277.33844	22.8
278.34729	109.7
279.13416	981.0
280.15085	1856.4
281.1846	22.8
282.17807	11.7
283.04407	19.5
284.17511	61.9
285.44238	9.1
286.24799	16.3
288.12415	14.4
289.78262	43.8
291.25171	15.5
292.16592	111.2
293.37033	39.0
294.13226	13.3
295.26868	17.3
296.36227	18.4
298.01675	17.7
299.20987	25.3
301.0296	25.9
303.19839	12.9
304.4075	33.0
305.31479	52.8
308.20593	16.1
310.32986	13.0
311.24783	37.9
312.26407	12.5
313.16302	5.3
314.371	16.0
315.17496	67.1
318.27145	30.5
319.47717	35.3
320.52066	31.4
321.41776	47.6
324.46838	6.4
325.36606	23.2
328.50046	23.8
329.28674	84.6
330.20844	15.8
332.05887	211.5
333.18713	144.8
334.26364	111.9
335.22757	36.7
336.50284	20.2
338.31345	22.9
339.19937	9.8
341.23926	77.7
345.22882	15.9
346.3425	92.9
347.28995	85.4
348.33615	52.7
349.25449	6.8
350.06589	53.6
351.32635	42.5
353.36813	16.1
355.43387	34.7
356.28882	102.6
357.23245	249.8
360.29898	9.3
361.44846	11.1
362.27393	24.7
363.6875	25.5
364.4227	44.2
365.23935	8.2
369.26193	26.9
374.26358	1299.9
375.23944	1261.9
376.04041	4.3
383.21561	39.2
384.3277	121.3
387.44357	5.2
391.31613	2851.6
392.27951	2064.7
393.32895	1551.5
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H1E
PEPMASS=391.284393
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -44.0261; sirius atomic difference: -10C, -7H, 1B, 1F, 5N, -1O; buddy atomic difference: -2C, -4H, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H1E
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H1E
SCANS=829
ADDUCT=[M+H]+
EXACTMASS=390.277093310547
FORMULA=N/A
SPLASH=splash10-0007-0649000000-8542cab4b21a3cc09c15
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap Velos
IONIZATION=ESI
CHROMATOGRAPHY=LC
71.1809	260.5
72.14789	52.7
73.14268	15.3
83.34972	29.6
84.05368	6.0
85.13087	35.0
88.20668	5.0
90.98885	2.9
93.11745	20.4
94.03303	5.2
95.07118	45.4
97.05756	180.3
98.47568	18.6
99.10675	248.0
100.22285	18.7
101.09085	105.4
105.1046	4.1
107.15456	26.4
109.0618	135.1
111.12937	132.7
113.03897	690.0
114.2047	276.8
115.13387	155.0
117.57724	12.2
119.11298	33.8
120.31277	9.2
121.18202	46.7
122.08508	7.8
123.08279	183.1
124.08989	14.9
125.07484	64.0
126.1418	24.8
127.06065	115.3
128.04373	6.4
129.14909	36.6
131.0303	56.3
133.07892	41.5
135.09375	6.5
137.05606	24.0
139.06717	54.8
141.03624	67.9
142.35712	7.4
143.12158	56.8
144.09845	2.7
145.19827	3.4
147.1844	4.8
148.11789	9.8
149.01498	1846.0
149.97926	843.1
151.09833	93.6
152.11298	11.9
153.17703	74.1
153.94276	13.7
155.06943	46.1
157.06352	219.2
159.10947	40.0
160.18668	3.7
161.26112	12.5
163.26117	22.1
164.29108	45.9
165.07928	60.8
167.03424	402.4
168.10364	133.1
169.04254	88.1
169.98178	9.9
171.23445	78.0
172.14117	12.5
174.21625	5.9
175.2168	5.4
177.11472	43.6
178.23697	4.7
179.21982	12.3
181.00308	57.4
182.31653	7.5
183.01236	28.6
183.99779	7.8
185.32631	33.5
186.18835	4.5
187.06268	50.3
188.12791	16.5
189.14258	24.7
191.0809	34.4
193.21017	81.7
194.32898	3.4
195.16196	31.7
196.42438	7.9
197.189	9.9
199.09457	11.4
200.98264	10.3
202.31592	32.8
203.2124	15.9
204.1326	24.7
205.99753	6.3
207.26562	23.3
208.24619	18.1
209.22549	31.4
209.99222	29.7
210.9921	6.0
213.13721	11.4
214.07355	6.7
215.10107	57.1
216.40225	8.4
217.03571	11.0
218.06073	29.7
219.21103	25.6
219.97037	4.0
221.34167	14.9
222.10098	13.7
223.16348	34.1
224.04135	7.1
225.2579	19.9
227.16006	41.0
229.02289	34.1
230.19006	8.9
231.28436	11.5
232.26324	13.5
234.19064	43.9
236.14679	41.1
237.28537	32.7
238.1861	75.1
239.31427	22.2
241.26999	38.6
243.1604	44.0
244.23022	26.0
245.12909	44.4
246.30496	8.7
248.03223	24.8
249.23712	4.4
250.24841	48.2
251.16205	27.9
252.19598	44.6
252.91449	54.3
254.37741	3.5
255.13687	18.9
258.14157	14.5
261.17514	212.1
262.12927	296.4
263.02792	6.3
264.23218	6.6
266.33182	31.0
267.20743	30.4
268.39044	3.5
270.10065	6.5
271.22638	30.1
273.15427	5.0
274.49606	6.1
275.3306	16.2
276.01566	15.3
277.33426	11.2
278.23865	116.3
279.16574	950.8
280.15335	1493.5
280.95526	16.6
282.25955	8.3
283.34122	6.8
285.20227	23.0
287.08612	72.8
288.48029	11.9
289.27023	17.1
290.19913	40.2
291.63068	81.4
292.33826	22.4
293.3204	8.3
295.33618	43.3
296.02908	4.2
299.20868	2.9
301.94254	30.4
304.56223	36.2
305.17355	97.1
306.28683	7.2
307.25491	15.2
308.56607	8.5
309.28519	5.2
311.10239	2.9
312.85324	9.5
314.27899	22.4
315.24115	60.0
316.09467	15.9
317.22891	21.9
318.09161	33.2
319.13663	14.0
320.2468	37.3
321.24924	14.2
322.25534	2.7
325.3797	36.5
328.46832	60.9
329.28458	181.3
330.32086	9.9
331.27197	97.8
332.28503	214.3
333.29407	75.5
334.34433	116.1
335.26236	101.5
336.2934	37.5
338.36066	4.9
339.12238	5.3
341.18417	53.8
343.39615	3.8
346.11929	121.9
347.29678	105.5
348.26599	90.0
349.12619	90.8
350.41064	30.0
351.32867	28.5
356.23065	144.3
357.27325	291.0
358.50739	22.4
359.4212	5.0
360.57547	12.7
361.4426	5.4
362.11276	12.5
364.3808	66.5
370.7406	4.7
374.21841	1144.2
375.25751	1271.4
376.31848	5.0
377.08984	14.8
383.69876	30.4
384.36359	108.1
391.25845	2213.5
392.24713	1891.1
393.20099	1228.7
404.31711	7.5
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H1F
PEPMASS=391.284302
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -44.0262; sirius atomic difference: -8C, -4H, 4N; buddy atomic difference: -2C, -4H, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H1F
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H1F
SCANS=830
ADDUCT=[M+H]+
EXACTMASS=390.277001757813
FORMULA=N/A
SPLASH=splash10-0006-0339000000-20588ea86fc398db2f4f
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap Velos
IONIZATION=ESI
CHROMATOGRAPHY=LC
71.08029	441.6
72.10543	107.4
73.20541	7.4
83.30353	10.1
85.02328	14.8
87.1845	6.8
88.24931	14.8
90.30423	3.7
93.19785	14.3
94.12459	8.5
95.32675	24.8
97.02553	56.5
98.00653	5.2
99.06384	75.8
101.13821	14.6
102.14198	10.4
103.10187	20.9
105.04057	9.8
107.10423	13.4
109.11816	26.4
110.04085	11.4
111.06847	52.9
113.11852	887.9
114.06487	393.5
115.04649	34.8
118.12493	9.6
119.04128	12.2
120.18446	12.5
121.19113	11.2
123.15916	83.7
125.04688	45.9
127.08914	59.7
128.02417	4.6
131.19305	4.4
133.06882	20.6
134.16451	4.3
135.07036	16.4
136.02142	10.6
137.17664	53.2
139.13101	39.4
141.05862	45.0
143.13986	5.3
145.08978	26.8
146.95242	22.7
149.01389	2069.8
150.02878	991.0
151.07947	57.9
151.94766	4.2
153.16095	61.2
154.18834	3.9
155.11041	30.4
157.15112	83.5
159.1487	22.9
160.13898	8.0
162.31364	12.1
163.1441	21.2
164.04195	6.5
165.03308	11.5
166.97134	388.5
168.10147	186.0
169.10141	94.9
170.14182	3.8
171.03824	41.6
173.21573	12.7
174.186	9.1
176.26082	14.6
177.08426	5.6
179.55856	24.0
181.23969	37.6
182.27017	5.1
185.11313	9.6
187.27782	11.0
188.25877	4.3
189.25482	2.4
191.19342	36.9
192.16711	9.9
193.50507	10.2
194.20334	3.8
195.23099	40.6
196.14633	13.4
197.15277	24.0
199.24359	12.5
201.1665	27.3
204.19769	2.9
205.12585	14.2
206.01819	20.3
207.04547	2.6
208.08633	24.7
210.19608	12.1
211.16318	17.8
213.00507	21.6
213.87997	11.0
215.08472	15.0
216.16626	12.3
217.19095	18.4
218.09412	16.6
219.13541	18.9
220.29233	9.4
221.06427	18.3
222.11707	19.2
223.13376	40.1
224.11026	9.8
225.18951	16.3
226.03464	18.3
227.03433	23.3
229.0116	12.1
231.03864	20.9
231.96033	5.1
232.76706	6.6
234.06152	32.6
235.25717	14.6
236.20346	6.4
237.19086	9.4
238.25427	23.0
238.98019	17.2
240.12817	21.2
242.01285	7.3
243.21771	10.6
244.27316	19.5
245.15924	19.1
246.29984	26.8
247.32663	10.7
248.70795	41.6
251.09204	29.9
252.1319	29.9
252.96854	21.0
255.29572	4.9
257.22568	22.3
258.22678	5.1
259.29425	22.9
260.23059	79.5
261.21115	234.8
262.07172	397.3
263.1976	49.5
266.26608	9.7
268.07877	12.1
269.1748	19.8
270.03238	4.6
271.00885	10.7
273.06137	9.3
274.05112	26.3
275.28665	13.2
276.20184	17.5
277.10818	79.1
278.1832	72.8
279.11234	1310.3
280.1221	2050.1
281.13135	76.1
282.09448	34.9
284.25311	3.3
285.20047	34.8
286.18063	21.2
286.95654	18.5
288.19394	37.3
289.33228	41.8
290.40231	35.9
291.19302	8.6
292.13049	25.5
293.24039	32.7
294.13147	45.3
295.1748	27.0
296.11905	6.7
297.12888	34.8
298.17276	5.2
300.45285	3.2
301.18323	17.8
302.11353	20.3
304.07693	102.2
305.19482	86.6
306.35626	16.3
307.15253	127.9
308.29858	19.1
309.14319	27.7
311.40619	24.3
312.11917	9.2
313.20822	17.2
315.10242	26.9
316.2688	19.3
317.27142	40.2
318.1651	51.8
319.37479	36.4
320.1456	22.3
321.22913	63.5
322.27249	8.5
325.29483	4.6
327.2897	24.5
328.14929	15.9
329.2804	130.8
330.34003	63.5
331.64688	161.1
332.26749	229.3
333.48972	142.7
334.31387	109.0
335.03305	43.9
336.14252	32.5
337.11264	30.9
339.10452	38.3
341.15973	69.3
345.03323	9.4
346.24875	54.0
347.29227	118.8
348.10266	99.6
349.27621	94.2
350.29471	70.2
351.10922	50.3
351.93442	16.1
356.04517	146.4
357.15659	165.1
358.35223	5.4
359.5752	19.8
360.30051	19.0
362.1897	20.8
363.32306	18.1
364.23608	17.9
365.18161	14.7
369.38074	18.8
371.14444	8.7
373.27615	114.2
374.24274	1124.6
375.2142	918.7
376.06366	9.1
377.08377	3.3
381.28995	9.3
383.0098	16.8
384.2363	84.2
389.2171	5.0
390.04968	32.8
391.28973	3601.2
392.25946	3200.6
393.21295	2736.0
394.1478	39.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H1G
PEPMASS=391.284485
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -44.026; sirius atomic difference: -2C, -4H, -1O; buddy atomic difference: -2C, -4H, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H1G
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H1G
SCANS=831
ADDUCT=[M+H]+
EXACTMASS=390.277184863281
FORMULA=N/A
SPLASH=splash10-0002-5927000000-daf6d38f2664a6774290
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap XL
IONIZATION=ESI
CHROMATOGRAPHY=LC
95.53551	6220.8
95.54338	5796.6
95.54702	13009.8
95.55426	11312.2
95.5612	11670.0
95.56889	9044.1
95.57539	18713.0
95.58062	6760.7
95.59055	9662.2
95.60035	11131.2
95.60944	8328.3
95.63658	4278.2
95.64669	12610.3
95.65334	5535.8
95.65659	5199.1
95.67389	10482.0
95.68104	8302.7
95.70005	8716.3
95.78879	6703.0
102.27467	5130.4
109.77782	4673.0
120.07191	7696.2
133.46054	11849.5
133.47301	9204.4
133.48323	10201.5
133.50467	6937.1
133.51894	9552.2
133.52721	9011.1
133.55092	8662.8
133.55492	8356.9
133.59848	10851.7
133.64615	6723.5
138.7205	6964.2
139.6512	4814.2
142.89537	8073.1
167.84787	6395.0
199.10065	10759.8
199.32132	7050.9
199.34607	7663.8
199.36615	15253.2
199.38582	8324.8
199.42171	13250.9
199.4481	11563.2
199.46954	7282.0
199.50987	13154.9
199.52695	10028.0
199.59723	11782.7
199.67113	9025.0
199.89946	16386.4
207.18478	6021.0
207.22203	10962.8
262.26526	11289.7
267.37137	4928.3
270.16165	17590.2
273.5997	7841.2
279.82007	5382.4
281.50757	6922.9
283.85272	19911.2
327.26907	17932.7
329.2836	10044.4
329.52426	8722.7
329.69272	8379.8
329.83328	7918.6
341.39532	6446.2
341.44571	45214.3
341.52283	5035.8
342.55133	14780.0
345.27896	52187.2
347.29474	19392.8
352.86368	18745.6
355.26221	14591.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H1H
PEPMASS=391.284454
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -44.026; sirius atomic difference: -2C, -4H, -1O; buddy atomic difference: -2C, -4H, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H1H
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H1H
SCANS=832
ADDUCT=[M+H]+
EXACTMASS=390.277154345703
FORMULA=N/A
SPLASH=splash10-0002-4936000000-f2a87fd6d2df079e593e
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap XL
IONIZATION=ESI
CHROMATOGRAPHY=LC
95.69884	5886.2
95.71641	5732.5
95.72499	19269.1
95.74324	13618.4
95.75038	13732.3
95.75967	5279.1
95.77203	10443.0
95.78189	9604.9
95.79934	9273.8
95.80768	9164.3
95.8129	9743.5
95.82291	7180.4
95.83176	7069.1
95.84138	6823.2
95.85006	9140.9
95.85857	6278.0
95.86198	5466.4
102.32305	4447.0
108.49602	5479.0
116.3364	5079.7
119.6086	5823.6
120.08824	6226.6
122.3435	5085.1
126.29073	5154.2
133.68509	11321.9
133.69626	14583.7
133.71791	10332.5
133.73074	10743.4
133.73929	6918.2
133.75543	6405.1
133.76468	11675.3
133.78731	10113.2
133.80577	7534.6
133.8342	7207.7
133.83974	6104.6
133.85117	5462.3
142.89467	6047.1
142.91122	7089.6
160.21062	4886.3
167.88153	10101.7
172.19116	5627.2
199.10564	11347.2
199.67973	6407.5
199.69656	12124.1
199.72058	8956.6
199.74174	7562.5
199.77414	13598.7
199.80362	13273.6
199.82355	8437.7
199.86426	14376.9
199.8812	7823.3
199.91829	17453.6
199.94991	12575.7
199.97968	6629.5
200.02884	8219.5
201.71864	4553.9
207.26018	11780.6
242.72162	5207.1
253.98683	5248.3
262.31277	14653.9
270.16211	9255.6
270.19354	10005.6
273.60281	7000.7
280.92676	6217.4
283.85278	21734.7
299.85098	5313.8
327.26718	9512.8
329.28595	11736.0
330.10156	5692.1
330.22119	7372.0
330.2821	10890.9
337.02869	4823.4
341.36392	5828.7
341.42572	43316.5
341.47198	5839.8
342.61273	14127.2
345.27945	48048.2
347.29538	18973.7
348.98715	4832.8
349.02826	6035.5
352.86072	8204.1
352.91208	13769.1
355.26163	16639.3
358.35388	5129.2
384.15421	5054.6
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H1I
PEPMASS=391.284454
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -44.026; sirius atomic difference: -7C, -4H, 2N, 1O; buddy atomic difference: -2C, -4H, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H1I
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H1I
SCANS=833
ADDUCT=[M+H]+
EXACTMASS=390.277154345703
FORMULA=N/A
SPLASH=splash10-00ba-0977000000-515028b95916209918d2
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap Velos
IONIZATION=ESI
CHROMATOGRAPHY=LC
71.13737	131.5
83.18073	4.7
85.23051	2.7
89.05381	21.7
95.00854	13.8
96.97325	18.7
107.08859	17.6
109.19754	23.9
112.26699	20.1
112.99944	352.3
121.0252	19.0
123.07408	16.8
124.98603	27.8
128.84776	6.3
133.00665	22.5
135.11105	17.6
137.11633	23.7
139.15244	9.9
142.01431	4.6
147.11508	18.4
148.06876	6.2
148.90738	1099.2
149.67975	22.8
151.08038	35.6
152.89819	28.6
153.94759	4.0
155.20312	3.0
161.13155	3.6
163.0466	6.4
165.22272	33.0
166.96381	239.4
169.10004	15.7
170.14429	18.7
171.0842	32.5
173.35109	4.1
175.18803	8.6
176.0455	6.3
176.95061	5.0
179.14676	22.3
183.21072	12.8
185.22292	2.9
186.92377	24.1
191.16415	33.7
193.19772	6.7
195.1517	52.0
205.22232	13.8
207.13882	18.4
209.20267	11.8
211.2337	14.7
213.37018	4.6
217.52133	16.0
219.35217	15.5
221.09109	5.6
223.2648	24.7
229.14423	13.3
231.22995	7.0
233.11993	17.7
236.26938	19.0
239.26053	2.7
241.26971	13.7
247.11093	26.3
249.30811	3.8
251.11935	75.2
253.45764	19.2
256.25006	14.0
257.28281	31.1
260.05353	48.8
261.13785	143.9
261.83408	13.7
265.21506	10.1
267.18906	8.5
269.55899	7.1
274.88239	27.0
277.43491	58.0
279.11353	1124.7
280.17288	11.6
283.28131	7.2
287.2009	7.0
291.23956	3.9
292.14893	50.8
293.37961	69.9
299.27109	15.9
303.1846	8.8
305.27994	7.1
306.18839	12.8
307.22299	71.5
315.34332	9.1
317.28561	30.7
319.26999	21.7
321.67456	5.9
322.35376	5.3
323.28088	7.2
325.20694	2.7
327.21396	4.9
329.27853	47.7
330.48108	8.8
331.29593	81.4
332.21948	37.6
333.30124	110.4
335.26144	85.7
340.36688	17.1
345.29092	27.1
346.44806	10.4
347.29108	83.0
348.70401	9.6
349.30515	21.8
350.34879	13.3
351.18109	6.7
355.32263	28.6
356.42288	24.6
357.27209	8.5
359.44574	7.2
362.35721	2.9
363.5061	4.0
371.53647	10.6
373.37308	487.3
374.34848	105.6
375.37561	11.5
391.16284	413.7
392.30862	96.7
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H1J
PEPMASS=391.284576
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -44.0259; buddy atomic difference: -2C, -4H, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H1J
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H1J
SCANS=834
ADDUCT=[M+H]+
EXACTMASS=390.277276416016
FORMULA=N/A
SPLASH=splash10-0002-0529000000-df2874599a1f2103b9be
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap XL
IONIZATION=ESI
CHROMATOGRAPHY=LC
106.07769	5762.9
126.03934	4855.3
126.04867	15788.6
126.05938	8520.8
126.07001	6121.9
126.08776	10854.0
126.09527	8218.7
126.11961	10403.9
126.14215	10196.4
126.15092	7830.5
126.19723	7358.2
126.23683	4895.2
138.07846	6281.5
141.37874	5423.4
143.11386	12016.2
171.07108	8508.1
173.16685	19509.7
188.2715	14178.7
188.29288	16205.5
188.32283	8606.3
188.35774	10600.0
188.38463	9076.4
188.40198	11803.7
188.44662	17148.3
188.47333	9548.0
188.52409	13803.3
188.5459	10747.3
188.59868	7485.7
196.6284	5176.1
200.18871	8889.0
201.1145	17919.7
207.92223	8767.7
213.78828	9383.4
249.82974	5482.0
253.69473	5424.9
260.13867	5058.5
263.15186	13753.4
270.57498	8617.3
283.85272	34620.7
311.24551	6779.2
311.36322	11011.7
311.40857	7290.5
311.44254	5391.2
311.54395	10630.7
327.2691	39172.4
329.28403	33824.2
336.32761	5894.1
341.56183	5928.4
341.5918	6607.7
341.66257	27691.4
341.7041	18441.9
341.72128	19544.1
343.26581	7828.5
343.70599	13384.5
345.27942	118941.8
347.29544	55221.7
348.05267	4822.1
349.12347	6510.0
353.40082	24773.6
355.26535	38432.4
370.1297	5103.3
378.38113	7104.5
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H1K
PEPMASS=391.284576
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -44.0259; sirius atomic difference: -2C, -4H, -1O; buddy atomic difference: -2C, -4H, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H1K
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H1K
SCANS=835
ADDUCT=[M+H]+
EXACTMASS=390.277276416016
FORMULA=N/A
SPLASH=splash10-0002-3719000000-0bc6b3089035f9226368
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap XL
IONIZATION=ESI
CHROMATOGRAPHY=LC
95.48085	5588.2
95.53697	7592.1
95.54164	10799.9
95.55408	12631.3
95.55799	13520.7
95.5677	14423.0
95.57565	12430.4
95.5788	9277.5
95.59184	5311.6
95.59496	5372.6
95.60737	12630.9
95.62086	5518.0
95.62389	6957.5
95.63462	12151.0
95.64688	10637.1
95.66285	7860.3
95.674	9159.4
95.7012	7007.2
110.65578	7845.9
116.04581	5121.5
120.06942	14082.5
130.73689	5071.5
131.6507	5781.5
133.39938	5476.0
133.4435	8164.5
133.45578	10228.4
133.47455	11738.9
133.4863	6788.1
133.49582	6564.1
133.51007	6191.1
133.52997	7391.4
133.54167	6785.8
133.55054	8565.8
133.58911	9373.5
133.63499	4851.1
138.7477	6325.6
142.89275	12355.0
152.82549	5159.6
160.99428	5974.5
167.85587	6423.5
171.0016	7542.7
180.27057	5128.0
199.10042	10388.4
199.31433	8373.9
199.33775	9662.5
199.35542	11943.2
199.37422	12669.7
199.41106	5711.5
199.43541	12524.0
199.45714	10701.6
199.50388	14141.6
199.53799	7014.0
199.58195	11730.6
199.6635	8531.0
199.90007	16941.0
207.23064	7552.4
262.27731	11972.7
270.1561	14395.9
273.60593	4730.4
273.61526	4733.4
279.21741	4969.1
283.85434	23296.2
327.26788	28279.6
329.28467	35094.4
329.49228	7101.6
329.67694	8989.7
329.81073	10566.7
341.4491	41337.2
342.56354	13112.9
345.2796	114043.1
347.29486	54046.8
348.98257	7591.1
352.85806	19141.9
355.2644	34456.3
365.3067	5628.3
388.8515	6376.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H1L
PEPMASS=391.284546
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -44.026; sirius atomic difference: -2C, -4H, -1O; buddy atomic difference: -2C, -4H, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H1L
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H1L
SCANS=836
ADDUCT=[M+H]+
EXACTMASS=390.277245898438
FORMULA=N/A
SPLASH=splash10-0007-0926000000-7a54eb194823cd706517
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap XL
IONIZATION=ESI
CHROMATOGRAPHY=LC
101.25228	5555.3
102.46903	6112.2
106.61424	6141.6
110.24003	5083.1
112.50395	5575.8
113.59359	5306.2
120.25857	13785.9
127.49421	7218.9
127.50573	16493.6
127.52219	12234.7
127.56206	9875.9
127.57362	7315.8
127.58379	9347.4
127.61694	10583.3
127.66065	7096.1
143.11711	9861.4
157.07243	9334.8
168.34778	6120.4
171.07037	5352.4
190.44969	16114.0
190.48415	13233.4
190.52982	13814.4
190.55629	9002.1
190.59581	11418.4
190.62093	14118.2
190.64079	8858.4
190.65657	6067.8
190.675	8021.4
190.7159	6341.7
191.04622	5810.3
191.87996	11600.0
199.88971	5071.6
199.99031	10172.0
200.88452	16278.7
207.83594	10489.7
230.21959	5224.0
239.68427	12451.0
263.04327	11209.6
269.66409	5744.8
282.36737	6067.7
283.85269	31722.0
307.86279	9453.0
314.71414	5886.1
314.78583	6982.1
314.95508	11027.7
315.08136	9464.3
327.26889	13191.8
329.28366	14829.9
341.62073	45146.4
341.67685	6505.7
341.74237	6237.7
343.56708	16505.0
345.28021	48806.1
347.2941	14330.2
353.41183	7817.9
355.26508	12881.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H1M
PEPMASS=391.284637
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -44.0259; sirius atomic difference: -2C, -4H, -1O; buddy atomic difference: -2C, -4H, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H1M
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H1M
SCANS=837
ADDUCT=[M+H]+
EXACTMASS=390.277337451172
FORMULA=N/A
SPLASH=splash10-0002-3439000000-f55ace4424727b260ef9
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap XL
IONIZATION=ESI
CHROMATOGRAPHY=LC
95.83465	13520.7
95.8541	10087.8
95.86264	22666.6
95.88062	15523.1
95.88971	4881.7
95.91356	7219.4
95.92065	11052.3
95.92767	6931.6
95.93233	7007.0
95.94195	6532.6
95.94746	10031.4
95.96091	6500.4
95.97488	8586.2
95.98351	5402.4
95.98741	5710.1
96.00066	6582.0
133.83887	5496.7
133.84349	6312.7
133.84933	5636.7
133.87228	6098.0
133.88625	14746.6
133.91315	13395.7
133.92422	6576.0
133.97903	9956.3
133.99974	6527.7
134.02298	7374.0
138.7287	6866.3
143.10844	5724.2
145.29778	4578.9
164.42111	5463.2
167.86267	9218.8
173.15834	6259.9
174.66115	5075.0
199.09512	8563.5
199.89249	17624.4
199.9899	17735.7
200.03622	14713.0
200.05635	7306.1
200.07437	8822.3
200.1539	13877.2
200.17982	6580.4
200.23439	10157.6
207.23907	10138.6
213.78157	5906.6
227.94704	6070.8
229.34319	5534.5
262.28531	10723.5
273.60165	7014.8
280.09595	6797.3
280.3497	6353.9
281.06589	5917.3
283.85162	18462.3
327.2691	25164.9
329.28366	27590.9
330.56076	8087.1
330.67044	6969.0
330.73291	9491.3
341.37177	9538.8
341.4267	45990.7
341.47656	5784.9
341.53546	6715.5
342.57703	19574.5
343.26135	6396.4
345.27988	84064.5
347.29495	34796.9
352.88229	12456.8
353.37534	9755.5
355.26465	23468.4
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H1N
PEPMASS=391.284698
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -44.0258); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H1N
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H1N
SCANS=838
ADDUCT=[M+H]+
EXACTMASS=390.277398486328
FORMULA=N/A
SPLASH=splash10-0007-0659000000-bf312798a809bc08733e
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap Velos
IONIZATION=ESI
CHROMATOGRAPHY=LC
71.12384	624.1
72.25542	218.7
83.17535	18.8
85.16029	21.2
86.2268	4.2
87.3221	2.9
88.23218	3.8
89.17242	9.9
90.32192	10.4
91.23753	11.0
93.15212	4.2
95.35685	30.5
96.02393	4.6
97.2187	78.1
98.25842	11.5
99.17615	109.8
101.07169	29.0
103.14077	11.1
104.19237	5.2
107.16519	23.5
109.12633	82.4
110.27011	21.3
111.1897	73.4
113.08263	1284.8
114.10099	624.2
115.16418	41.4
119.3745	6.3
120.13438	13.8
121.17464	25.0
122.08802	6.2
123.15344	87.2
124.46146	9.5
125.18563	31.1
126.32912	5.2
127.08906	49.6
129.21817	4.9
131.039	16.1
132.07208	25.3
133.1783	40.4
135.15315	8.9
136.10953	11.5
137.21863	30.6
139.16855	42.8
141.04706	44.9
142.04642	8.8
143.09697	54.8
145.17061	17.1
146.04187	5.9
147.07971	21.5
149.03656	4646.7
150.03691	1970.0
151.22519	24.1
153.15567	34.9
154.16299	12.9
155.20102	67.0
156.17868	28.8
157.11462	89.6
159.02737	29.6
160.25291	6.2
161.08031	7.2
162.29675	21.8
163.34772	36.6
164.20641	18.4
165.10303	32.2
167.05338	925.3
168.03687	290.1
169.15399	39.9
170.36005	5.5
171.26511	18.5
173.24109	4.1
174.19902	10.1
176.0361	41.6
177.19586	31.6
178.26428	19.7
179.06763	6.8
180.11308	22.4
181.31555	14.0
182.12091	6.6
183.27237	5.5
185.26276	4.7
186.23537	4.9
186.93109	18.0
188.25636	7.1
189.5619	4.1
191.50671	19.0
192.22314	62.0
194.30533	21.3
195.11392	178.4
196.23325	63.2
197.40207	21.7
198.08136	30.1
200.34769	16.7
201.08575	24.9
202.18893	11.6
203.16074	34.0
204.13297	30.0
205.27457	10.3
207.27185	39.8
208.11435	20.2
209.17902	17.6
210.25754	8.4
211.72504	5.3
213.25995	55.2
215.0466	41.7
217.08893	17.2
218.40875	16.4
219.27213	14.0
220.19507	18.4
221.09064	13.7
221.95258	3.1
223.2402	37.7
225.15894	5.4
227.13089	9.6
228.96924	45.8
230.20535	18.0
231.25778	18.7
232.01453	13.0
233.2507	27.2
234.20349	39.7
235.25986	8.7
236.39023	22.4
237.22037	21.8
239.03772	46.2
241.01562	44.1
242.3895	21.1
243.11557	4.5
244.10089	24.6
245.2818	17.4
246.26962	17.9
247.20505	34.7
248.27368	39.7
249.11172	20.0
250.34357	52.4
251.15567	46.8
252.26608	22.3
253.03268	20.0
254.17847	30.9
254.87881	13.3
256.255	4.4
257.01831	30.3
258.32507	40.5
259.60638	64.4
261.10059	463.8
262.19147	811.3
263.21881	20.0
264.29767	26.9
265.26425	11.0
266.26645	19.0
267.17856	32.6
269.01266	10.2
271.35916	21.1
272.29013	9.7
273.2431	35.6
275.20609	7.5
276.27524	36.3
277.4584	28.6
278.35211	123.3
279.18121	2030.1
280.16855	3665.0
280.92056	132.9
282.04834	6.8
284.06949	7.8
285.21735	60.4
287.06921	65.6
288.36469	9.3
289.20932	29.1
290.19122	21.2
291.18127	21.9
292.32495	20.5
293.08035	5.9
294.20093	41.2
296.58755	15.4
297.24591	12.6
299.24649	11.0
302.2251	19.3
303.19925	29.1
304.2298	89.7
305.19772	20.6
306.4614	45.0
307.21198	148.7
308.25946	14.3
310.20273	70.7
311.26193	29.8
312.26245	40.7
314.06464	23.7
315.32907	49.7
316.19958	11.0
317.32892	39.1
318.28564	60.4
319.1091	10.8
320.42822	10.8
321.25555	42.2
322.37323	14.4
325.3233	31.8
326.42496	23.3
328.38507	6.0
329.28592	166.4
330.22922	54.6
331.42667	132.4
332.20413	432.1
333.20465	173.4
334.11404	219.1
335.19205	78.5
336.11911	49.4
339.21124	21.2
340.15985	13.5
341.29291	67.9
342.35431	19.9
345.41034	101.6
346.38983	76.0
347.30005	116.9
348.19962	197.9
349.19415	94.9
350.07932	93.4
350.98514	77.6
354.23294	29.9
355.21921	86.1
356.29556	207.3
357.2059	294.8
358.05142	3.6
358.84845	8.8
362.38275	5.8
363.31662	36.5
364.48077	60.0
365.37262	12.2
369.13956	7.7
373.46387	486.3
374.31137	1207.8
375.21939	1004.3
376.15689	22.7
376.97437	30.2
384.12122	61.6
385.03531	11.9
386.77045	7.5
390.20831	4.4
391.3512	4618.4
392.32245	2510.7
393.28033	1774.8
394.1882	14.4
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H1O
PEPMASS=391.284607
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -44.0259; buddy atomic difference: -2C, -4H, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H1O
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H1O
SCANS=839
ADDUCT=[M+H]+
EXACTMASS=390.277306933594
FORMULA=N/A
SPLASH=splash10-0007-0749000000-f6e5179cfc62913df5b0
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap Velos
IONIZATION=ESI
CHROMATOGRAPHY=LC
69.24353	3.2
71.1142	408.7
72.13753	183.4
83.19425	21.6
85.06107	23.8
86.90009	37.8
88.19124	9.2
89.14964	6.6
93.1705	55.5
95.14376	108.5
97.14636	124.3
99.01925	283.1
99.74656	17.6
101.10553	101.9
107.17206	51.0
109.16962	79.5
110.22987	33.6
111.13547	140.8
113.07008	1166.9
114.07268	332.1
115.10829	107.7
115.92636	3.6
117.19572	7.8
119.095	20.8
121.205	32.3
122.15397	19.6
123.14268	183.1
124.21288	7.2
125.07295	110.0
126.09129	16.9
126.98029	106.7
128.01401	28.1
129.1281	27.4
131.10077	36.9
133.10709	36.2
134.12035	14.4
135.07899	38.4
136.0574	22.8
137.10085	59.6
138.10724	24.9
139.12637	52.1
140.05261	11.4
141.12177	76.4
142.58243	34.3
143.31107	50.7
144.03568	20.9
145.13873	42.8
146.16479	2.9
147.05354	45.2
148.99313	2596.0
149.97746	1245.6
151.25113	26.7
153.05191	89.8
154.1163	4.4
155.04086	67.9
156.19461	17.1
157.05865	285.0
159.07315	28.0
162.18857	19.0
163.22701	41.9
164.01315	15.4
165.15033	96.1
166.97675	570.0
168.00009	296.3
169.22879	58.2
170.06247	11.4
171.16118	81.1
172.13657	4.6
173.34802	26.8
174.19012	3.0
175.16275	24.4
177.17236	35.2
178.10498	24.8
179.0462	21.8
181.18924	30.9
182.38774	35.0
184.01364	4.6
185.12714	32.4
187.2083	27.3
189.07843	59.3
190.34344	29.5
191.19287	18.9
192.0802	3.2
193.29419	14.5
195.14713	81.4
196.12415	33.9
197.30118	28.9
199.15915	36.2
201.15616	51.3
202.18823	32.1
203.24731	24.0
204.07397	14.0
205.41812	43.1
207.19775	22.8
207.95306	7.9
208.98895	13.6
211.14905	48.0
212.4191	11.2
213.14386	12.1
214.92438	30.7
217.13684	19.9
218.06546	4.2
219.14151	58.2
220.18549	18.2
221.45963	15.5
222.10614	16.5
223.04587	19.1
224.07809	26.8
225.20102	29.5
227.09375	39.6
228.27487	16.7
229.09253	9.2
231.05212	13.8
232.22894	15.8
233.21323	40.0
234.18823	17.5
235.06232	41.5
236.27917	7.3
237.29272	12.2
238.21002	39.7
239.23492	37.7
240.04752	14.9
241.25473	11.3
242.08298	13.7
243.06393	18.3
245.19324	68.4
246.07816	12.0
247.11371	13.5
248.87314	37.8
249.78146	5.6
251.21753	40.4
252.1116	28.0
253.16565	7.0
254.20023	10.0
255.22632	36.5
256.94656	4.5
258.47409	31.8
260.1564	103.7
261.17654	326.9
262.16632	503.1
264.2103	30.2
265.08115	11.8
266.27539	10.0
272.3382	16.4
273.23624	72.7
275.12616	41.8
276.40451	26.9
277.38675	15.8
279.14114	1251.3
280.13953	2252.6
280.909	50.8
284.26028	4.7
285.17499	17.6
286.19553	16.0
287.15115	13.6
288.29593	40.8
289.03589	14.1
290.12399	29.2
291.23941	19.3
292.17889	30.8
292.99881	5.7
294.39038	10.7
295.26416	8.0
296.40143	4.7
297.41058	27.4
299.14001	8.5
301.20804	22.8
302.14764	12.5
303.29926	47.7
304.25967	87.1
305.1601	18.5
306.15466	4.9
307.32379	29.9
309.16144	2.6
310.62744	15.7
311.29105	70.5
313.00934	27.2
314.10345	17.0
315.09863	29.7
317.0473	16.1
318.23981	43.4
320.34399	65.8
321.21832	33.1
322.66577	8.0
325.24643	6.5
327.38782	3.0
329.27893	89.0
330.37674	50.0
331.50275	36.8
332.2449	152.3
333.34338	83.0
334.23886	96.9
335.15796	41.5
336.31424	33.3
341.24246	70.4
341.95001	3.4
345.25702	11.6
346.25702	104.1
347.28766	74.5
348.3858	24.0
349.28616	55.3
350.41776	23.7
351.18622	25.7
354.08325	19.6
356.15619	155.4
357.19647	296.2
358.1846	7.2
360.39255	6.2
362.27887	5.4
363.66937	10.2
364.36649	74.7
365.3909	4.4
369.25558	16.1
371.79602	20.1
373.2373	274.2
374.25311	1237.9
375.12579	1321.0
375.79456	16.9
376.56085	7.2
377.22714	25.5
383.36072	85.6
384.3241	120.5
391.25333	3646.9
392.263	1837.3
393.27292	1055.8
394.0459	52.8
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H1P
PEPMASS=391.284607
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -44.0259; sirius atomic difference: -13C, -24H, 10B, 6N, -3O; buddy atomic difference: -2C, -4H, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H1P
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H1P
SCANS=840
ADDUCT=[M+H]+
EXACTMASS=390.277306933594
FORMULA=N/A
SPLASH=splash10-0037-1859000000-c94b45a3f155328a549f
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap Velos
IONIZATION=ESI
CHROMATOGRAPHY=LC
71.10822	694.1
72.17845	185.7
81.30771	17.8
83.10025	32.5
85.20699	14.7
88.25023	36.4
89.18687	72.9
93.25857	24.4
95.18286	36.4
97.13152	249.1
99.10352	398.1
100.24911	14.8
101.13638	129.8
103.10759	9.8
107.06731	29.5
108.19632	5.4
109.16338	84.5
110.3065	8.4
111.16408	170.3
113.09452	1770.8
114.15599	685.9
115.07596	165.3
117.11919	17.5
119.0781	15.3
119.98952	13.4
121.18906	19.0
123.11049	76.2
124.53349	19.2
125.18288	127.9
127.11758	162.6
129.07545	10.8
129.98289	5.2
131.17812	136.0
133.08365	25.0
134.12634	7.0
135.15991	36.4
137.08072	48.3
138.20717	24.1
139.1207	83.0
139.91867	13.6
141.12604	29.5
142.02441	13.4
143.07484	44.5
145.1478	19.2
147.10989	27.6
149.02785	4299.5
149.97878	1828.8
151.11163	102.5
152.08174	17.2
153.20135	115.6
155.0797	52.9
156.28806	18.9
157.15384	283.5
158.02441	11.0
159.21924	66.6
161.31508	9.4
162.12497	7.2
163.21202	41.8
164.08897	28.6
165.18616	37.7
166.99451	706.6
168.09937	422.5
169.11162	79.6
171.16901	107.1
173.28897	40.2
174.14755	23.7
175.20242	36.9
176.23357	6.7
177.14275	50.6
179.17044	54.7
180.49734	25.8
181.19356	89.1
183.15862	10.8
184.2294	12.2
185.18292	70.2
186.16965	26.4
187.28046	80.5
189.13626	15.5
191.40051	109.6
192.26172	66.5
194.38611	32.8
195.25699	114.1
196.24719	31.1
198.99838	15.5
202.76959	55.9
203.42093	19.7
204.24203	21.0
205.06818	39.3
206.16086	23.5
207.21439	53.8
208.02777	25.0
210.10495	7.3
211.17572	26.9
213.07605	55.8
215.13889	63.0
217.09747	34.4
219.24966	45.3
221.35022	18.8
222.28931	9.5
223.07669	21.6
223.99036	12.1
225.24802	21.4
227.23193	55.3
228.30835	7.9
231.27698	49.1
233.12213	10.1
234.19574	18.2
235.33157	8.4
237.26672	12.7
238.17786	18.4
239.46927	16.2
241.25769	45.5
243.07996	87.2
244.32751	5.9
245.26035	36.8
247.22513	45.8
248.22845	28.3
249.19482	10.4
250.2464	40.9
251.12497	60.2
252.12302	55.4
253.09399	24.1
254.36716	12.7
255.39496	13.0
256.15866	7.0
257.0979	20.1
258.21414	8.1
259.40561	57.0
261.03906	544.2
262.16901	769.3
263.3324	18.8
264.17563	41.6
265.14822	40.3
269.34412	33.9
272.36737	24.1
273.94312	37.7
276.04761	103.3
277.42447	99.2
278.49548	167.7
279.20071	1715.4
280.19269	3502.8
282.9252	16.6
284.91949	56.5
286.2258	59.7
288.17581	36.2
289.26791	43.1
290.40125	4.9
291.1228	28.8
292.12357	75.6
294.1893	15.6
295.04071	34.3
296.16043	9.5
297.13348	15.6
299.18204	46.2
301.27246	20.4
303.38672	20.9
304.18933	74.2
305.31436	69.0
307.0997	117.9
308.28937	24.0
310.1608	41.9
311.05042	4.3
312.20319	6.6
313.20605	16.5
314.45767	74.8
315.22952	53.3
317.00592	147.3
318.63077	21.9
320.99368	7.1
322.37476	12.2
323.29166	10.0
325.27243	10.3
327.15021	79.7
328.38025	37.0
329.28976	88.4
330.43893	30.1
332.21387	311.8
333.56909	167.1
334.3811	166.3
335.10855	9.9
336.22647	80.8
337.19641	54.4
338.21011	12.9
340.12967	18.1
341.17856	105.1
346.39917	111.0
347.29163	133.0
348.20682	76.3
349.31693	51.8
350.21851	96.4
351.20364	90.8
355.7012	31.1
356.42313	208.7
357.2597	596.0
363.46909	51.3
364.28067	147.0
365.33334	34.0
373.30353	349.3
374.32791	1415.1
375.20389	1934.2
375.99908	49.7
377.16312	15.4
384.20416	165.3
391.28546	3428.7
392.29816	2161.6
393.31113	977.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H1Q
PEPMASS=391.284607
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -44.0259; sirius atomic difference: -7C, -4H, 2N, 1O; buddy atomic difference: -2C, -4H, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H1Q
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H1Q
SCANS=841
ADDUCT=[M+H]+
EXACTMASS=390.277306933594
FORMULA=N/A
SPLASH=splash10-0006-0539000000-19323ed0c16200eeb824
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap Velos
IONIZATION=ESI
CHROMATOGRAPHY=LC
71.13406	249.5
72.17368	104.5
83.18506	13.8
84.99097	20.9
87.15599	9.5
88.23862	14.6
89.16343	34.9
91.35031	10.9
92.11489	7.8
93.10706	20.5
95.17784	19.2
96.08823	5.5
97.06858	143.1
98.19092	14.0
99.10445	212.0
99.99379	4.1
101.1412	52.6
102.15504	3.2
107.29684	23.2
109.18704	59.8
110.20181	26.3
111.0965	106.1
112.18602	6.8
113.12183	1052.5
114.18745	298.4
115.16457	89.9
116.92693	6.9
119.19395	42.8
121.06839	28.4
123.18172	105.0
125.13992	108.2
126.0536	6.6
127.09885	65.6
128.99149	54.3
131.1438	16.5
133.13504	20.9
134.1683	12.9
135.16806	25.9
137.1058	52.7
139.08817	28.8
140.40286	3.5
141.15923	83.8
142.12695	7.3
143.17555	29.4
145.14012	28.8
147.18378	19.3
149.01497	1820.5
150.04033	955.7
151.22887	42.5
152.15424	6.9
153.11786	53.5
153.97823	35.1
155.13824	38.4
156.40131	19.4
157.18082	248.4
159.12105	13.4
160.15259	3.2
161.28989	7.0
162.13858	17.2
163.45105	22.8
164.17845	22.5
165.20279	23.7
166.20639	26.7
167.07436	381.0
168.09618	146.8
169.05057	59.1
169.92233	13.5
171.06039	82.1
173.11815	3.6
174.23933	12.0
175.25018	13.0
176.25101	5.2
177.32715	12.4
178.23276	25.1
179.2196	35.4
180.27383	14.2
181.25043	58.0
182.21033	12.0
183.23578	11.6
184.24765	6.9
185.27231	12.1
186.32974	9.7
187.21317	37.7
189.30414	38.2
190.33298	5.9
192.07635	13.2
193.28021	27.4
194.22974	21.2
195.2662	38.7
196.16086	20.8
198.13791	4.2
199.27838	29.8
201.17303	34.6
203.27933	38.8
204.28336	51.2
205.33215	10.3
206.21204	24.1
207.19919	4.9
208.13892	24.6
209.18024	34.0
210.09232	6.4
211.12616	19.4
213.20084	25.4
213.97751	11.5
217.16187	6.7
218.25107	10.0
219.17303	23.8
220.02979	12.5
221.25793	12.5
222.2421	22.6
223.25702	15.0
224.13135	13.9
225.15332	5.3
227.04401	52.3
229.39191	28.9
230.55408	25.1
231.18573	19.1
233.16937	25.2
234.70847	10.1
235.35614	45.1
236.38135	24.5
237.29321	36.7
238.15179	3.5
239.19638	16.8
241.10516	26.6
243.21259	55.0
245.22003	25.7
248.21133	17.7
249.2222	4.9
251.16193	49.8
252.3551	25.3
253.49051	4.7
255.24423	9.4
257.19913	18.4
257.92395	8.7
259.16769	11.9
260.26886	27.1
261.16669	329.4
262.14868	375.4
263.22891	39.2
264.23993	11.9
265.2681	11.7
266.29703	25.4
267.24088	45.3
268.36453	11.0
269.25461	25.3
271.07477	25.1
273.168	10.7
274.21164	33.3
275.2149	8.5
276.1759	6.8
277.13803	11.1
278.38205	130.3
279.17722	864.9
280.16312	1892.5
281.20068	28.7
282.05823	7.8
284.30307	21.0
285.23996	35.2
286.3071	21.5
287.28299	32.7
289.44788	20.0
290.29611	38.6
291.33777	7.0
292.33041	47.7
293.58887	9.8
294.26761	22.1
297.21075	15.7
299.97174	18.3
301.1254	18.3
304.24713	109.0
305.18906	23.1
306.32443	22.4
307.2399	50.9
308.31897	8.8
309.31525	7.6
310.04178	4.5
310.9603	19.1
313.02698	8.6
314.22177	75.7
315.20349	59.7
316.95233	95.1
318.30948	22.0
319.53293	18.5
320.40433	40.5
321.22391	18.8
325.23657	49.1
328.28568	5.6
329.28925	120.2
330.31873	55.8
331.29587	32.6
332.30457	127.5
333.27768	35.1
334.29965	125.2
335.29892	58.8
336.22498	37.3
337.15067	11.0
338.37482	27.1
339.77808	5.7
341.33243	71.8
342.10361	10.8
344.35742	14.9
345.44702	23.8
346.29709	46.2
347.293	123.0
348.30411	74.1
349.28705	50.8
350.33551	36.1
351.27011	19.9
354.58841	24.6
355.59497	42.5
356.36932	148.1
357.22159	358.5
358.18546	17.3
360.04758	10.2
362.3017	11.6
363.50354	21.5
364.34912	56.7
369.22736	13.0
370.56934	15.2
373.44012	226.7
374.353	1171.8
375.20651	1199.4
375.88391	42.6
384.34201	130.2
391.30881	3095.6
392.31534	2299.8
393.34995	1025.1
394.23322	10.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H1R
PEPMASS=391.284821
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=80.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -44.0257; sirius atomic difference: -2C, -4H, -1O; buddy atomic difference: -2C, -4H, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H1R
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H1R
SCANS=842
ADDUCT=[M+H]+
EXACTMASS=390.277520556641
FORMULA=N/A
SPLASH=splash10-05oy-2359000000-9804da55568e8e6b238e
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Orbitrap ID-X
IONIZATION=ESI
CHROMATOGRAPHY=LC
65.03807	18917.5
65.25888	19204.0
69.03418	912504.3
69.03642	27688.9
71.04981	269312.0
73.12917	19246.7
81.03414	55587.7
83.04974	102147.1
95.04975	59741.3
97.06544	50791.8
105.18139	18178.4
106.66349	20766.4
107.04971	99801.8
109.06184	30976.3
109.06534	400131.2
111.08105	105126.4
113.38221	21103.8
121.06536	128529.0
121.10164	20987.3
123.08103	342817.0
125.09665	141861.2
133.06523	34190.3
134.07309	42261.1
135.0811	59721.7
135.11752	31376.1
137.09654	52603.0
139.11234	51987.0
142.68193	22243.4
147.08081	40924.1
149.09665	76617.5
151.1122	47187.9
155.76509	19417.5
156.25775	17803.5
157.22368	22040.1
161.09668	31462.9
163.11208	84452.1
165.12767	87065.0
165.26111	21147.4
173.40347	51621.2
173.41293	37763.2
177.12781	49615.4
179.14328	31023.8
187.11201	36870.8
189.12759	46444.4
191.14326	35429.8
192.04488	19383.3
202.13599	33588.3
203.1431	83714.3
205.15895	234226.5
207.17467	37025.8
212.12045	21665.9
215.14311	57478.3
217.15887	59478.5
219.1745	85659.6
221.15395	44796.3
229.15868	43893.9
231.13832	28351.2
231.17422	67087.4
233.15385	46716.9
233.19003	120962.1
241.15868	43344.7
241.19565	34206.6
243.1743	57562.9
245.1537	73796.8
247.16934	74105.8
247.20537	41476.7
253.15799	24819.7
253.19485	34232.5
255.17444	140634.3
257.19049	91538.5
259.16925	153104.3
259.20563	402494.5
261.18484	214352.4
261.22098	36849.5
263.20053	21301.1
263.23758	24059.3
267.17447	38533.1
269.19034	63309.7
271.16867	33795.8
271.20547	129756.5
273.18497	109814.3
273.22137	81154.8
281.19037	67292.4
283.20538	161337.5
285.22125	147808.5
287.20032	58652.9
287.23672	164347.7
291.1734	24898.2
293.1897	90740.5
295.20557	142589.3
297.22192	52486.3
299.2012	30756.7
299.23657	111827.2
301.25284	38876.9
303.26773	70020.5
307.20425	19423.5
309.2211	286779.4
311.2366	241814.7
313.25165	28591.0
315.23181	78731.5
315.26822	106675.4
317.22101	23485.2
317.24744	43957.6
317.28455	25530.9
321.22229	25238.9
323.23676	135511.3
325.21747	33944.2
325.25229	424764.6
327.23163	226455.3
327.26794	824811.3
329.24731	220948.9
329.28271	51083.1
339.23196	33113.2
341.24741	176816.1
343.26282	1587300.1
343.28705	49401.9
345.27835	822177.8
345.29654	14834.2
347.29395	53774.1
353.24652	66734.2
355.26294	210903.1
369.62149	23619.6
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H1S
PEPMASS=391.284851
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -44.0256; sirius atomic difference: -8C, -4H, 4N); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H1S
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H1S
SCANS=843
ADDUCT=[M+H]+
EXACTMASS=390.277551074219
FORMULA=N/A
SPLASH=splash10-0007-0759000000-79e6220ca8c197952834
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap Velos
IONIZATION=ESI
CHROMATOGRAPHY=LC
71.06314	584.4
72.10565	241.7
72.78078	5.7
83.25194	27.4
85.32004	24.0
89.14897	58.9
90.12117	6.3
93.09039	12.9
95.14456	27.3
96.18006	12.6
97.15466	87.0
98.19748	20.9
99.07855	110.3
101.1059	36.4
103.00159	2.9
105.08592	12.3
107.13926	25.8
108.15988	3.5
109.14629	39.7
110.0907	17.6
111.12393	74.4
113.08775	1186.2
114.09424	552.4
115.04866	57.6
116.25166	10.6
118.15455	10.0
120.16616	11.5
121.23364	12.0
123.14551	103.9
124.9323	59.0
127.12593	54.5
129.19904	27.5
131.14221	3.8
132.07271	1.7
133.07312	56.0
134.13898	27.7
135.26321	14.8
136.06912	35.8
137.15869	46.1
138.37082	13.2
139.20387	33.8
140.19077	6.4
141.12927	20.2
142.34799	3.6
144.05589	12.5
147.1918	3.7
148.96449	4116.5
149.99779	2000.7
151.08035	65.8
152.23253	17.1
153.15878	74.1
154.10489	16.9
155.05615	5.0
155.94766	12.6
157.14919	178.5
159.18765	10.1
161.12321	43.2
162.321	11.7
164.08246	9.8
165.25342	31.0
166.97446	964.9
168.00729	244.8
169.00914	80.1
171.09508	32.3
173.26306	21.7
174.27832	5.9
175.11691	47.2
177.19122	44.3
178.09695	8.2
179.17343	27.9
180.28577	14.7
181.18738	3.8
182.25652	17.3
183.08125	19.3
184.0777	6.6
185.28206	12.9
187.24066	35.7
189.65694	6.5
190.25923	8.3
191.29712	42.4
192.00284	13.1
193.04861	14.3
194.0195	3.2
195.1171	209.9
196.20636	78.2
197.11243	31.0
200.09094	26.7
201.24094	26.9
201.87622	6.3
204.27679	8.2
205.17755	21.7
206.10269	16.0
207.07864	60.4
208.26474	6.2
209.2887	31.4
210.104	3.0
211.26099	10.2
212.17899	6.9
213.16336	7.4
214.16519	7.5
215.2439	21.2
216.15283	33.9
217.44962	7.6
218.25455	16.4
219.09354	29.5
220.12027	11.8
221.32266	32.4
222.0531	15.9
223.34125	11.1
224.14325	16.7
225.26346	24.7
227.18463	59.2
228.35074	5.3
230.29153	10.1
231.10318	8.5
233.16513	41.5
234.11362	39.0
235.15698	36.4
237.28619	21.3
238.19995	27.3
239.51974	3.4
240.3287	10.9
241.23563	3.7
243.09204	11.4
244.37415	9.7
246.32809	35.8
247.22272	24.4
248.1272	64.1
249.22397	32.2
250.67566	14.9
251.3707	28.8
252.31015	8.9
254.01794	32.0
255.19598	25.5
256.03494	30.7
257.12888	15.8
258.50891	14.1
259.43903	24.6
260.96881	380.8
262.04538	635.4
263.17679	44.9
264.51566	18.6
265.3847	41.9
266.19498	64.5
269.13943	37.3
270.25955	14.2
271.24323	37.9
272.21094	20.3
273.25272	13.1
275.20288	36.2
276.17444	68.4
277.21124	76.3
279.17923	1852.8
280.1868	3492.8
281.23422	18.7
285.2948	29.8
286.26907	32.8
287.09558	34.8
289.29688	19.9
290.09705	87.1
291.23767	70.9
292.18466	55.7
293.13651	18.1
294.34015	14.2
296.21939	10.8
297.35803	8.1
298.95117	4.7
301.64755	17.7
302.40753	23.2
303.29535	52.7
304.28238	76.1
305.11179	34.1
306.17267	30.4
307.10474	69.9
308.06442	33.9
309.25055	18.6
310.2258	24.9
311.06445	42.6
312.55154	36.9
313.3172	14.7
314.13025	4.1
315.30066	68.1
316.1041	10.0
317.17136	24.3
318.1626	53.5
319.30829	33.4
320.35788	3.9
321.38727	12.6
322.27731	5.8
327.48178	15.3
329.28387	134.8
330.47525	78.0
331.22501	51.9
332.1604	471.6
333.23358	193.3
334.15598	104.2
335.32516	33.4
336.06653	20.4
337.25876	20.5
338.1445	16.7
339.22293	58.9
341.19943	51.0
342.3241	2.8
345.44247	18.5
346.37708	54.9
347.29263	124.5
348.24564	87.1
349.03979	13.8
350.13831	92.3
351.17633	63.8
353.91913	24.1
355.28046	74.5
356.18591	302.3
357.19217	310.9
358.14612	8.5
360.1889	43.3
361.30176	8.6
362.18933	29.1
363.2691	40.5
364.20105	69.4
365.14474	10.7
366.02118	14.6
369.0473	16.9
372.66644	8.7
373.44864	324.2
374.32513	991.6
375.27145	1154.4
376.12033	35.9
377.43826	23.5
378.31641	16.2
382.78864	10.8
384.26624	85.3
389.22238	6.0
391.31024	3911.8
392.27771	2375.8
393.27805	1336.6
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H1T
PEPMASS=391.285553
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=10.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -44.0249); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H1T
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H1T
SCANS=844
ADDUCT=[M+H]+
EXACTMASS=390.278252978516
FORMULA=N/A
SPLASH=splash10-000l-1119000000-87a2e9749ce601052bbd
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
43.01897	216.2
59.01315	586.6
61.98771	146.5
72.9917	117.3
79.95641	142.2
80.9642	107.8
83.05202	82.6
99.08212	99.0
113.05805	48.0
115.03983	115.1
124.00838	91.0
125.00711	122.0
125.02525	72.4
126.0111	63.8
129.09163	41.0
132.99512	200.1
141.09177	289.2
143.06775	30.0
167.03406	86.7
177.12625	132.2
200.14258	110.5
203.15434	47.0
225.15021	69.3
230.18542	61.0
240.1312	92.4
251.03746	133.2
251.20071	107.6
262.18472	148.9
283.13315	50.0
283.20688	128.3
293.20914	77.5
299.20346	146.9
303.2132	31.8
313.0864	35.1
325.21628	94.7
325.25134	111.1
327.27106	124.4
329.28265	166.1
343.26755	126.1
345.27856	217.2
346.21103	80.1
347.29459	126.8
353.22717	34.2
355.2612	61.2
371.24152	205.6
371.26675	78.2
389.08786	130.6
389.1236	109.0
389.15796	129.0
389.2142	54.1
389.26764	3036.5
389.33749	83.2
389.44467	45.2
389.58032	52.2
390.19815	181.8
390.26352	76.3
390.29703	43.4
391.15405	40.4
391.28403	2067.7
391.49207	32.8
392.28983	396.8
617.67889	45.8
1007.79645	53.3
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H1U
PEPMASS=391.285947
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -44.0246; sirius atomic difference: -2C, -4H, -1O); potential ISF; spectral match to CCMSLIB00004704945, Deoxycholic Acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H1U
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H1U
SCANS=845
ADDUCT=[M+H]+
EXACTMASS=390.278646573527
FORMULA=N/A
SPLASH=splash10-0007-1009000000-cc25f16689551b25bf9f
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
59.01208	11752.5
69.39766	2008.6
71.4829	2263.3
72.42384	1959.5
77.18822	2288.6
83.04828	2988.6
91.99823	10486.9
98.18405	2377.9
99.92411	4445.4
108.56136	2151.6
121.56214	2624.7
128.54947	2416.8
130.08597	5719.8
144.41347	2251.2
165.19611	2287.9
170.07231	2384.2
199.85045	2685.4
200.85858	4275.4
215.16467	4599.6
247.38586	2389.4
296.97327	2901.2
329.28494	5145.7
347.29572	78791.6
348.29886	46202.5
373.2749	5064.1
391.28522	131815.3
392.29031	77217.9
393.29642	11441.7
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H1V
PEPMASS=391.284973
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -44.0255; sirius atomic difference: -2C, -4H, -1O; buddy atomic difference: -2C, -4H, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H1V
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H1V
SCANS=846
ADDUCT=[M+H]+
EXACTMASS=390.27767314453104
FORMULA=N/A
SPLASH=splash10-0002-4936000000-0b783a9d41af3c757227
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap XL
IONIZATION=ESI
CHROMATOGRAPHY=LC
95.52985	5194.2
95.54014	11087.6
95.5577	13119.7
95.56834	15310.9
95.58053	12223.3
95.59006	10773.5
95.6132	8960.9
95.62531	9585.0
95.63438	9451.9
95.64591	13520.2
95.66755	4998.2
95.67381	12280.9
95.70087	8030.4
105.97221	5357.0
110.56155	4452.0
110.6766	5251.0
120.09344	11914.5
121.90607	4774.0
133.44897	6714.7
133.47769	11755.5
133.49442	12747.4
133.52734	8143.0
133.53716	9281.1
133.55078	8913.0
133.56339	7958.4
133.58604	5669.2
133.59752	5752.5
133.60796	6491.3
133.62093	7598.1
133.64294	5769.2
134.22792	4888.8
142.92061	10698.4
167.86517	8124.4
180.22734	4894.7
191.61885	7447.2
199.0937	8658.8
199.36681	14908.2
199.37898	11956.4
199.40456	10763.6
199.46301	14090.3
199.48235	12617.0
199.52797	16495.6
199.59378	5609.3
199.61084	10385.2
199.75449	5554.0
199.90053	19349.1
203.70308	4682.0
207.24117	13407.6
214.01503	5878.4
242.78641	6189.2
243.86339	5710.3
262.2905	13470.8
262.90903	4785.9
270.20987	18026.7
273.59921	7749.8
278.26785	7203.3
283.85489	17764.3
310.57034	4777.4
327.27057	9495.6
329.28531	8554.5
329.68561	5238.8
329.72324	9295.2
329.84186	7968.3
330.01328	8580.3
341.43045	12655.0
341.47073	38498.5
342.58273	13255.7
343.79727	4912.7
345.28024	34649.3
347.29684	15924.0
352.92798	15109.4
355.26474	15337.3
378.86057	4918.5
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H1W
PEPMASS=391.285095
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=40.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -44.0254; sirius atomic difference: -2C, -4H, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H1W
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H1W
SCANS=847
ADDUCT=[M+H]+
EXACTMASS=390.277795214844
FORMULA=N/A
SPLASH=splash10-0002-0419000000-75b4ea4c4f67f6ff6df3
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap
IONIZATION=ESI
CHROMATOGRAPHY=LC
109.90383	80.8
109.90471	582.0
109.90558	1287.2
109.90645	1752.3
109.90732	1603.0
109.90819	904.3
109.90906	122.3
112.84448	237.3
112.84539	435.4
112.84629	531.0
112.8472	500.9
112.84811	369.0
112.84901	188.4
116.86145	282.8
116.8624	414.2
116.86336	487.5
116.86431	424.9
116.86527	271.7
117.71024	310.9
117.71121	354.8
117.71217	380.1
117.71314	377.8
117.7141	330.5
124.95831	198.8
124.95937	351.8
124.96042	472.6
124.96147	503.6
124.96253	438.0
124.96358	309.8
127.51636	320.7
127.51745	391.6
127.51854	402.2
127.51962	355.9
127.52071	258.5
128.62732	191.9
128.62842	358.4
128.62953	457.4
128.63063	474.6
128.63173	411.0
128.63283	303.4
130.40445	207.4
130.40558	346.5
130.40669	426.4
130.40782	412.0
130.40895	300.6
148.23294	292.2
148.23431	433.6
148.23567	496.9
148.23703	477.7
148.2384	368.6
148.23976	194.8
150.7195	337.2
150.72089	395.7
150.72229	412.3
150.72369	358.8
150.7251	232.6
152.66418	321.3
152.66562	448.7
152.66704	495.0
152.66847	430.2
152.66989	260.3
155.62982	205.7
155.63129	401.9
155.63275	512.3
155.63422	495.6
155.6357	361.8
155.63716	163.6
158.60869	200.1
158.6102	400.3
158.61171	501.4
158.61322	521.2
158.61473	512.9
158.61624	478.5
158.61775	376.6
158.61926	218.5
172.77222	206.6
172.77393	365.5
172.77565	457.6
172.77736	415.6
172.77908	250.4
193.39412	309.4
193.39615	429.0
193.39818	486.8
193.40021	480.9
193.40225	419.9
193.40428	306.7
197.73529	73.3
197.73738	475.8
197.73949	1753.6
197.74159	3151.4
197.7437	3703.6
197.74579	3045.5
197.74789	1738.8
197.75	658.8
197.75211	171.5
197.83621	267.7
197.83832	550.8
197.84042	608.4
197.84253	431.2
197.84464	167.2
212.39919	287.8
212.40154	355.2
212.40387	410.5
212.4062	402.0
212.40855	273.6
222.91582	335.1
222.91832	476.8
222.92084	495.4
222.92336	391.1
222.92587	242.9
227.88324	280.7
227.88583	498.4
227.88843	596.7
227.89104	491.7
227.89363	258.1
237.59688	280.4
237.59964	394.5
237.60242	437.8
237.60518	373.6
237.60796	219.1
269.54578	324.8
269.5491	474.2
269.55246	544.3
269.55582	493.3
269.55914	343.3
280.96942	211.6
280.97299	372.3
280.97656	430.7
280.9801	391.9
280.98367	311.6
292.55161	266.9
292.55539	371.6
292.55917	400.1
292.56296	358.4
292.56674	282.7
323.52621	358.7
323.53061	460.6
323.535	496.5
323.5394	443.3
323.54379	304.1
323.67581	272.2
323.68024	405.3
323.68463	443.9
323.68903	361.0
323.69342	178.2
327.25323	142.2
327.25769	1277.0
327.26218	2748.1
327.26663	3658.8
327.27112	3354.0
327.2756	2080.2
327.28006	738.1
327.28455	17.7
329.26736	73.1
329.27188	440.0
329.2764	1059.8
329.28091	1583.2
329.28543	1635.8
329.28995	1156.3
329.29446	461.0
343.24701	110.8
343.2518	402.0
343.25662	790.1
343.26141	992.6
343.26624	815.8
343.27106	356.4
345.26044	398.2
345.26529	2406.6
345.27014	5754.6
345.27499	8689.7
345.27985	9096.7
345.2847	6592.2
345.28952	2967.6
345.29437	399.5
345.29922	138.0
347.27695	126.0
347.28186	691.8
347.28674	1517.2
347.29163	2016.5
347.29654	1757.5
347.30142	897.0
347.3063	65.4
355.24377	6.0
355.24884	629.8
355.25391	1741.0
355.25897	2760.3
355.26404	2946.6
355.2691	2113.3
355.27414	836.2
355.88239	281.5
355.88745	449.3
355.89255	521.3
355.89761	452.8
355.90268	318.1
356.81805	256.3
356.82315	385.8
356.82825	421.9
356.83334	361.8
356.83844	233.2
362.25998	286.3
362.26517	370.9
362.27039	399.9
362.2756	383.1
362.28082	317.0
365.13846	315.0
365.14374	366.3
365.14902	375.6
365.1543	384.9
365.15958	379.9
365.16486	306.2
377.1741	219.2
377.17966	362.4
377.18518	476.7
377.19073	494.5
377.19626	371.3
377.20178	126.6
386.67471	234.2
386.68045	713.3
386.68622	983.4
386.69196	891.2
386.69769	498.2
386.70346	83.3
391.12128	133.7
391.12714	384.8
391.13297	480.6
391.13882	360.8
391.14468	110.5
391.26166	225.8
391.26752	869.7
391.27335	2044.5
391.27921	3149.1
391.28506	3359.9
391.29089	2452.6
391.29675	1075.8
391.30261	182.4
392.28162	140.0
392.28748	424.6
392.29337	506.7
392.29922	378.7
392.30511	168.4
404.11923	266.2
404.12537	468.0
404.1315	581.9
404.13766	543.0
404.1438	374.3
404.14993	165.1
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H1X
PEPMASS=391.285309
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=40.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -44.0252; sirius atomic difference: -2C, -4H, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H1X
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H1X
SCANS=848
ADDUCT=[M+H]+
EXACTMASS=390.27800883789104
FORMULA=N/A
SPLASH=splash10-0006-0009000000-2ff1a423f8586cf3e9a4
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive Plus
IONIZATION=ESI
CHROMATOGRAPHY=LC
57.0323	544.4
57.03271	1100.7
57.03312	1371.9
57.03353	1143.3
57.03394	576.6
59.01167	630.3
59.0121	1156.8
59.01253	1413.7
59.01296	1196.7
59.01339	651.4
68.99327	653.5
68.99381	1213.1
68.99435	1462.4
68.9949	1216.3
68.99544	654.2
69.03095	624.7
69.03149	1592.4
69.03204	4836.7
69.03259	8636.7
69.03313	12025.4
69.03367	10448.8
69.03422	6227.7
69.03476	2262.0
69.0353	67.7
69.29919	253.0
69.29974	4492.5
69.30029	8355.4
69.30083	10245.2
69.30138	7728.7
69.30193	2290.1
69.30247	639.3
73.02387	686.2
73.02447	1223.3
73.02506	1404.4
73.02565	1120.8
73.02625	602.5
78.9558	706.1
78.95646	1583.4
78.95712	2231.9
78.95779	2135.5
78.95846	1360.2
78.95912	474.4
79.95317	61.4
79.95385	1784.3
79.95453	6352.4
79.95521	11287.9
79.95588	14993.0
79.95656	11841.7
79.95724	6891.7
79.95792	2298.4
79.9586	359.1
80.96159	972.7
80.96228	3544.5
80.96297	7302.9
80.96366	11064.7
80.96436	10130.6
80.96504	5987.1
80.96574	2105.2
80.96643	104.2
94.59167	757.1
94.59254	1241.2
94.59342	1444.2
94.59429	1214.2
94.59516	686.5
95.93198	612.9
95.93288	1185.6
95.93377	1480.3
95.93466	1322.0
95.93555	849.2
96.95529	1053.7
96.9562	2970.7
96.95711	8050.2
96.95801	13466.6
96.95892	16913.6
96.95982	12761.3
96.96072	7135.7
96.96163	1817.8
97.81643	700.7
97.81734	1296.1
97.81826	1767.0
97.81918	1884.2
97.8201	1539.4
97.82101	912.8
99.92252	916.0
99.92346	1620.1
99.92441	1966.9
99.92535	1707.8
99.92631	1013.9
108.85954	879.7
108.86061	1453.9
108.86169	1668.5
108.86276	1426.5
108.86385	897.9
112.98128	1018.9
112.98241	2112.8
112.98356	3088.8
112.9847	3283.5
112.98583	2517.2
112.98698	1324.4
112.98811	452.9
113.50932	769.2
113.51047	1316.1
113.51161	1626.5
113.51276	1563.8
113.51391	1231.5
113.51505	824.2
123.07702	565.3
123.07832	1310.8
123.07961	1781.2
123.0809	1635.0
123.0822	1010.6
124.00056	527.6
124.00187	2385.9
124.00318	8330.2
124.00449	15997.2
124.0058	23512.6
124.00711	21217.9
124.00842	12793.2
124.00973	5076.4
124.01104	655.5
152.99091	800.0
152.99269	1598.1
152.99449	2128.4
152.99629	2005.6
152.99808	1322.1
152.99988	540.3
161.99133	472.8
161.99329	1429.4
161.99524	2766.3
161.99719	3692.7
161.99915	3512.6
162.00111	2346.9
162.00307	1027.5
206.11441	856.8
206.11722	1305.3
206.12003	1497.1
206.12283	1338.1
206.12564	892.2
216.98007	555.9
216.98309	1512.8
216.98613	2601.5
216.98917	3092.8
216.99219	2590.1
216.99522	1443.0
216.99826	446.4
255.21922	854.1
255.22308	4502.4
255.22696	8606.6
255.23082	11968.3
255.2347	9841.3
255.23856	5867.8
255.24243	2223.9
255.24629	800.4
266.95166	750.4
266.95581	1423.5
266.95993	1902.5
266.96408	1811.8
266.9682	408.6
266.97195	1327.5
266.9761	5398.7
266.98022	11024.7
266.98438	16839.0
266.98849	15915.4
266.99265	9907.5
266.99677	4299.7
267.00092	1262.3
267.00507	678.8
286.97867	1205.5
286.98328	3141.7
286.98788	5689.4
286.99249	7521.2
286.9971	5961.9
287.00174	2470.6
287.00635	944.0
305.26981	989.1
305.27487	2040.8
305.27994	2976.8
305.28497	3115.0
305.29004	2303.4
305.2951	1128.3
309.20245	968.9
309.20761	1407.9
309.21277	1611.2
309.21793	1554.8
309.22308	1242.8
309.22824	723.3
311.22339	786.8
311.22858	1716.4
311.2338	2612.8
311.23901	2887.6
311.2442	2364.4
311.24942	1443.1
311.25464	641.0
314.52475	905.7
314.53006	1519.4
314.53534	1834.1
314.54062	1609.3
314.54593	992.2
317.27225	813.5
317.27759	1564.8
317.28296	1918.1
317.2883	1553.0
317.29367	764.7
325.23911	523.1
325.24466	1545.3
325.25021	2595.4
325.2558	2840.7
325.26135	2098.6
325.26691	1010.3
327.24561	857.9
327.25122	3819.2
327.25684	13463.0
327.26245	25724.3
327.26807	37062.0
327.27368	32305.3
327.2793	19545.3
327.28491	7809.1
327.29053	1949.9
327.29614	769.6
328.25836	1158.0
328.26401	2380.0
328.26965	3339.8
328.2753	3329.4
328.28094	2297.4
328.28659	986.7
329.25888	565.9
329.26456	2303.6
329.27023	9297.4
329.27588	19897.2
329.28156	31185.5
329.28723	31582.1
329.29288	20501.6
329.29855	9961.5
329.30423	2712.6
329.30988	868.3
330.27567	767.5
330.28134	1834.2
330.28705	2841.1
330.29272	3091.9
330.29843	2405.7
330.30411	1264.1
331.25125	986.7
331.25696	1962.0
331.2627	2526.1
331.2684	2225.0
331.27414	1305.5
331.27985	459.8
343.21286	240.0
343.2189	1669.3
343.22491	1768.7
343.23096	1675.1
343.23697	1636.0
343.24304	4498.2
343.24908	16022.7
343.2551	33191.2
343.26114	51518.6
343.26718	51414.9
343.27319	32902.4
343.27924	15631.7
343.28528	4058.1
343.29129	1020.9
344.24637	389.8
344.25244	1309.2
344.25848	2562.3
344.26456	3408.2
344.2706	3283.6
344.27667	2305.1
344.28271	1126.0
345.24197	1052.7
345.24805	1595.9
345.25415	3259.3
345.26022	12092.8
345.2663	40011.6
345.2724	73512.1
345.27847	103286.6
345.28458	88678.4
345.29065	53733.6
345.29672	21536.4
345.30283	5684.4
345.3089	1674.1
345.315	1448.6
345.32108	676.6
346.26025	832.4
346.26636	2246.6
346.27246	5637.4
346.27856	9344.6
346.2847	10114.3
346.2908	6647.7
346.29691	3202.9
346.30301	638.3
347.26956	673.0
347.2757	3176.8
347.28183	11488.4
347.28796	20422.3
347.2941	27191.7
347.30023	21460.2
347.30637	12540.9
347.3125	4228.7
347.31866	1321.0
347.3248	760.9
348.27951	932.6
348.28568	2227.4
348.29184	3513.4
348.298	5733.3
348.30417	3191.4
348.31033	1805.5
348.3165	689.2
350.97034	627.3
350.97656	1503.4
350.98282	2483.0
350.98904	2915.6
350.99527	2436.6
351.00153	1387.5
351.00775	451.1
355.23724	322.1
355.24359	2140.2
355.24994	8100.8
355.25629	15612.8
355.26263	22843.8
355.26898	20462.7
355.27533	12512.5
355.28171	5044.3
355.28806	1261.3
363.27655	625.6
363.28311	1368.3
363.28967	1745.9
363.29623	1496.5
363.30283	864.9
365.28156	1079.8
365.28818	4235.3
365.2948	10085.4
365.30142	16523.2
365.30804	18689.9
365.31467	12878.9
365.32129	6622.5
365.32791	1648.2
365.33453	126.1
370.98819	1168.7
370.99496	1787.9
371.00174	1884.3
371.00851	1466.1
371.01532	845.0
373.24142	694.8
373.24826	2835.1
373.2551	11507.0
373.26193	30480.6
373.26877	50942.2
373.2756	60979.9
373.28247	44237.3
373.28931	24446.7
373.29614	7646.4
373.30298	2230.8
373.30981	1112.7
374.25583	650.0
374.2627	3065.9
374.26956	6439.2
374.27643	9423.8
374.28329	8034.3
374.29016	4656.0
374.29703	1460.1
374.30389	785.7
389.2493	1058.1
389.25656	3071.6
389.26385	5548.5
389.27115	7196.7
389.27841	5460.3
389.28571	2146.1
389.293	748.8
390.96655	832.5
390.97391	3576.6
390.98123	6122.2
390.98856	8347.5
390.99591	8108.9
391.00323	7478.6
391.01056	2957.5
391.01788	1910.4
391.02524	1230.6
391.1059	608.6
391.11325	1713.0
391.12057	2256.4
391.12793	1563.6
391.13525	595.0
391.16461	343.2
391.17194	3156.2
391.17926	10294.6
391.18661	5165.6
391.19394	2700.7
391.20129	6074.5
391.20862	1636.6
391.22339	3692.4
391.23074	6912.0
391.23807	16205.9
391.24542	25528.5
391.25275	37856.2
391.2601	124182.5
391.26743	426092.1
391.27478	848806.4
391.2821	1288209.0
391.28946	1246523.4
391.29678	794794.4
391.30414	374773.0
391.31146	107038.3
391.31882	34342.4
391.32617	25402.3
391.3335	13556.2
391.34085	3137.2
391.34818	350.7
391.37747	1165.8
391.38483	4406.1
391.39215	8547.9
391.39951	1625.8
391.40683	386.5
392.23068	9387.0
392.23804	20244.0
392.24542	27394.7
392.25278	22678.5
392.26016	18516.9
392.26816	33413.7
392.27551	88917.4
392.2829	149614.6
392.29025	186205.4
392.29764	138223.9
392.30499	76982.5
392.31238	21372.7
392.31973	4814.1
392.32712	1649.8
392.33447	488.8
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H1Y
PEPMASS=391.285004
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -44.0255; sirius atomic difference: -7C, -8H, 1B, 5N, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H1Y
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H1Y
SCANS=849
ADDUCT=[M+H]+
EXACTMASS=390.277703662109
FORMULA=N/A
SPLASH=splash10-0035-1957000000-b691ae48ca207ceebe2f
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap Velos
IONIZATION=ESI
CHROMATOGRAPHY=LC
69.09402	16.3
71.03318	454.1
72.12683	147.1
72.92902	8.6
83.21591	12.1
85.1431	13.4
89.08966	20.4
91.04295	18.2
93.05638	15.4
95.16953	56.0
97.14286	230.4
98.16327	6.1
99.07193	337.0
100.09898	11.4
101.16387	174.2
105.19366	16.6
107.16132	30.2
109.1691	108.5
110.2491	7.0
111.14404	103.6
113.10284	1279.1
114.15739	508.7
115.12971	88.4
116.22995	16.1
117.25248	28.5
119.89409	23.2
121.18239	71.2
123.14085	155.7
124.09552	22.7
125.14339	70.6
126.00291	6.5
127.10642	132.3
127.97665	21.7
129.16653	16.6
130.98224	66.1
133.11198	60.4
134.0744	27.2
135.23067	14.3
136.14453	9.7
137.15314	68.1
138.07884	6.3
139.21265	45.3
141.0929	64.4
142.18301	19.6
143.33281	35.9
144.97142	18.2
147.1824	8.1
149.0098	3393.2
150.01268	1426.7
151.23958	33.9
152.22519	19.9
153.1933	47.7
155.26166	38.8
157.14999	394.3
158.21988	10.7
159.17441	14.6
160.28516	14.2
161.21924	4.8
162.12488	19.4
163.22827	26.3
164.12704	20.1
165.15842	89.4
167.05893	759.7
168.05502	343.5
169.22099	186.3
171.15474	152.4
173.36705	37.4
174.22818	27.0
175.34314	7.1
176.16132	52.9
177.36932	61.1
178.19824	20.7
179.19037	56.6
180.40906	13.4
181.19696	63.5
183.23766	19.9
185.15881	51.3
187.21045	60.7
189.05087	14.6
190.12883	21.7
191.24509	19.5
192.26617	50.8
193.10196	24.5
195.16788	93.3
196.20294	29.6
197.06616	8.4
198.24146	21.5
203.38275	14.8
204.24298	26.3
205.29764	29.5
206.18515	21.6
207.25424	15.2
208.18298	24.5
209.11179	22.1
210.44809	32.9
211.28912	37.4
213.16855	31.5
215.1767	30.9
217.2049	15.0
219.17896	20.3
220.17828	43.0
221.2612	18.6
222.30121	7.6
223.31046	28.7
224.28	12.8
225.22699	18.0
227.2749	23.5
229.22833	11.2
230.36832	5.3
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232.2572	22.3
233.27002	55.7
234.17981	39.0
235.3024	39.9
236.11124	15.7
237.10294	15.6
238.23151	9.1
240.11697	10.2
241.18057	32.4
243.25464	9.8
244.36859	12.0
245.18381	61.9
246.32092	9.5
247.21765	18.0
248.11859	8.5
249.18048	11.7
250.28448	20.4
251.14667	48.0
252.35208	26.7
254.14417	32.2
255.38705	29.8
256.20691	13.3
257.27209	30.9
258.54593	22.5
259.19427	21.4
260.43958	64.8
261.23438	419.1
262.14346	513.3
263.46521	18.8
265.10291	19.0
266.2171	22.1
267.33911	19.9
268.29065	4.1
269.40424	7.9
270.77399	54.5
271.71756	32.0
272.37622	31.1
273.09344	38.0
274.10806	19.1
275.34042	44.4
276.30951	58.7
277.3179	121.0
279.12427	1567.7
280.17911	2641.4
281.15121	42.3
282.1882	15.5
284.15082	22.4
285.28696	7.6
286.07529	23.9
287.36411	25.6
288.23306	9.3
289.01733	14.3
290.30151	82.1
291.25415	46.1
292.16016	9.0
293.16495	32.9
294.77518	47.8
296.44504	21.2
297.04904	5.9
299.14725	27.7
301.21219	18.2
302.54333	17.7
303.3735	70.6
304.3685	78.2
305.32315	14.7
306.33377	34.9
307.17145	40.5
309.36902	6.8
310.0665	5.4
311.37262	7.9
313.25366	13.5
314.3873	27.1
315.31769	86.8
316.37762	36.2
317.17142	32.7
318.21289	16.3
319.3194	15.7
321.30078	40.4
323.69464	20.5
325.16492	56.4
327.3999	5.1
328.48245	38.1
329.28793	123.7
330.23398	10.6
331.47601	126.8
332.28336	262.2
333.1629	48.2
334.2998	47.2
335.34033	52.3
337.09467	12.6
338.37903	17.5
339.37872	28.4
341.27383	190.4
345.32843	101.6
346.30771	97.5
347.29681	142.3
348.27582	129.9
349.18893	12.5
350.38269	96.5
351.25641	56.6
354.30746	15.5
355.59903	27.9
356.42361	256.1
357.30292	439.2
357.9368	23.6
359.37143	27.1
360.40457	20.8
363.56921	12.0
365.60233	7.2
369.13547	42.2
372.14014	4.3
373.32535	374.4
374.38354	1193.9
375.20602	1204.8
376.11517	38.4
377.37759	15.8
383.86777	9.0
384.70346	37.3
391.40488	1888.6
392.44836	800.0
393.33911	296.5
394.4614	22.8
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H1Z
PEPMASS=391.285004
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -44.0255); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H1Z
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H1Z
SCANS=850
ADDUCT=[M+H]+
EXACTMASS=390.277703662109
FORMULA=N/A
SPLASH=splash10-0f9t-1955000000-5425bd6d63f94edd6a06
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap Velos
IONIZATION=ESI
CHROMATOGRAPHY=LC
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71.05388	702.6
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83.16768	26.7
85.14407	80.4
88.30995	25.5
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93.20691	18.0
95.13345	60.1
97.07976	160.5
98.12129	12.9
99.1365	305.2
99.94814	31.7
101.06403	88.7
103.23837	12.6
107.07991	22.5
109.09281	165.7
111.13887	143.1
113.11108	1920.6
114.13687	667.3
115.14941	114.9
117.07143	17.9
119.19884	15.4
121.14479	82.7
123.13654	192.2
123.97827	11.6
125.01436	111.5
126.10625	11.7
127.05547	177.6
129.21832	21.1
130.16333	20.5
130.99319	66.2
132.18893	3.9
133.146	37.4
134.07295	28.2
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137.20198	89.8
139.11084	27.1
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141.18785	50.5
142.12341	40.7
143.23901	7.7
145.05533	21.1
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149.03079	4675.6
150.03865	2432.6
151.06282	38.6
152.08203	41.4
153.09924	62.6
154.26459	14.0
155.2178	98.1
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158.06912	4.9
159.12698	10.5
160.18488	9.5
162.87662	7.7
164.21988	74.2
165.12589	35.7
166.05965	7.2
167.10141	1030.4
168.00938	360.0
169.08284	107.4
171.20139	148.9
173.08667	30.2
174.99751	19.7
176.10831	12.3
177.10432	50.3
178.35425	5.6
179.10373	42.0
180.52072	32.5
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183.13177	5.4
184.37976	14.7
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187.17569	41.4
190.16455	13.2
191.17514	19.2
192.16451	31.1
193.10059	13.0
194.07346	23.4
195.12088	111.1
196.20956	15.5
197.07285	37.3
199.2933	20.6
201.22949	40.6
203.061	10.3
204.13535	47.1
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206.10931	6.9
207.28821	44.8
208.07446	31.5
209.14426	18.1
211.18134	20.5
212.09103	26.1
213.31595	5.0
214.27957	24.7
215.16782	80.0
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218.26462	14.1
221.00253	27.4
222.71207	51.0
224.20898	5.2
225.1655	31.4
227.2811	19.9
229.18329	54.6
230.13589	12.6
231.17435	19.3
233.28757	18.2
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235.17068	18.3
238.31003	19.4
239.19025	34.7
241.2731	27.7
242.12579	6.4
242.96655	25.7
244.20184	4.9
245.26157	17.2
246.35513	8.7
246.98907	21.4
248.10666	63.8
249.23242	26.8
251.28549	12.5
252.11987	29.7
253.19931	20.1
254.18958	36.6
255.34433	24.1
257.26526	10.6
258.27081	56.8
259.04047	29.4
260.21985	86.6
261.16736	325.3
262.14432	638.7
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265.00958	19.9
266.25656	5.2
268.37064	19.9
269.25665	30.1
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272.21893	12.6
273.25745	8.7
274.40802	50.0
275.23856	66.2
275.96503	37.1
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279.17999	2127.5
280.16174	3521.5
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286.45209	67.7
287.35635	138.3
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294.37228	20.4
295.11932	18.1
296.51196	19.2
297.15314	11.2
300.5358	12.4
304.39975	99.6
305.23743	57.8
306.36588	27.9
307.29883	44.3
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309.16928	14.8
310.27774	37.7
311.32138	71.0
313.29401	22.1
314.18738	13.3
315.28589	184.0
317.08978	21.5
318.12448	20.7
319.21204	35.7
320.28256	30.7
321.04077	24.6
322.3902	8.7
325.41232	42.1
327.95016	75.4
329.28952	218.0
330.28189	32.6
331.2627	23.5
332.27448	180.0
333.38068	100.8
334.37369	130.1
336.33377	30.6
337.14905	42.6
339.19928	13.2
340.21265	15.5
341.24664	143.9
345.37408	60.9
346.32782	156.1
347.29086	113.7
348.30637	70.8
349.40536	62.4
350.52094	44.3
356.24585	160.4
357.23669	618.4
362.3793	29.3
364.32053	78.6
365.07141	17.0
369.16794	13.1
373.30438	317.8
374.23907	1273.5
375.2514	1578.2
375.91766	37.8
383.89542	91.4
388.59521	22.1
391.33398	1743.5
392.38098	386.9
393.22467	263.8
393.97989	16.8
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H20
PEPMASS=391.285095
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -44.0254); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H20
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H20
SCANS=851
ADDUCT=[M+H]+
EXACTMASS=390.277795214844
FORMULA=N/A
SPLASH=splash10-000w-0967000000-43db6203e124c582c000
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap Velos
IONIZATION=ESI
CHROMATOGRAPHY=LC
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72.20262	203.0
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83.20224	5.4
87.07243	13.3
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95.2231	107.6
97.03722	49.3
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101.16072	50.5
105.0952	7.9
107.04413	9.1
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110.13559	10.7
111.15024	67.1
113.09075	1468.6
114.11884	731.8
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116.11671	18.6
117.19618	10.7
121.56021	10.3
122.1872	20.5
123.1376	60.6
125.131	18.2
126.22328	6.1
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128.17833	12.6
130.12614	8.7
131.19955	21.7
133.06914	80.1
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136.10718	14.0
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139.10687	32.5
140.35159	7.2
141.07449	32.3
142.12372	6.2
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143.92526	17.6
148.98254	4691.4
149.99162	2564.5
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153.13074	15.2
154.26251	6.3
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176.16254	7.1
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191.16788	42.4
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220.0751	23.2
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227.06769	5.1
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256.04346	29.2
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262.97293	26.1
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265.20465	10.1
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276.26785	61.2
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278.4751	176.9
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282.17368	35.8
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286.28012	35.3
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290.13708	31.6
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294.27692	21.7
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305.24911	49.2
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308.14545	18.0
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310.15143	12.5
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314.45282	37.9
315.13986	84.0
316.09848	30.3
317.14917	15.7
318.56967	13.3
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324.05319	21.2
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326.10388	15.1
328.48584	56.3
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330.26675	43.9
331.99692	611.9
333.09824	156.7
334.2041	251.1
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336.21851	28.5
337.13617	4.5
338.19888	15.7
339.16006	19.0
341.16232	22.3
344.30206	22.1
345.13882	31.1
346.31592	100.5
347.28772	123.9
348.43295	129.9
349.36075	33.7
350.28928	71.4
351.19101	144.6
352.0773	5.4
354.15866	57.2
355.97198	121.7
357.26279	265.1
358.2348	25.1
360.48575	4.8
362.40094	45.2
363.26184	32.4
364.41837	116.1
368.97116	7.9
370.10977	9.8
372.41458	10.7
373.49481	376.0
374.24469	1371.1
375.28781	1019.5
377.21051	4.7
384.24588	114.6
386.1861	14.0
388.30389	3.3
391.26538	2577.1
392.33862	1165.0
393.28763	356.5
394.0802	5.4
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H21
PEPMASS=391.285004
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -44.0255; buddy atomic difference: -2C, -4H, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H21
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H21
SCANS=852
ADDUCT=[M+H]+
EXACTMASS=390.277703662109
FORMULA=N/A
SPLASH=splash10-0032-1966000000-bc81f32033539b648770
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap Velos
IONIZATION=ESI
CHROMATOGRAPHY=LC
66.07479	3.9
71.17169	462.9
72.17027	138.3
81.20932	8.9
83.09208	15.9
85.18697	38.6
88.147	19.2
89.22967	9.3
91.1117	8.0
95.11234	62.0
97.12114	160.8
99.05202	360.9
100.16314	6.9
101.08217	137.4
102.29234	8.6
103.09589	6.6
107.17776	27.4
109.12349	104.2
109.94014	9.9
111.13936	158.4
113.0813	1156.1
114.13225	416.3
115.0815	99.1
117.07097	11.8
117.99081	3.3
119.07233	58.2
120.16611	13.7
121.1844	38.2
123.12935	118.7
124.13821	11.1
125.16662	54.1
127.09784	73.4
128.92609	5.9
131.05727	27.0
132.71494	49.4
133.41016	41.2
134.11087	10.7
135.12379	43.9
136.08249	9.1
137.12514	119.4
139.04459	77.5
140.22966	24.7
141.25705	64.9
143.1311	29.1
144.10861	11.5
145.16469	3.3
145.98329	6.0
147.16882	13.5
149.00801	2888.7
149.99861	1645.8
151.06396	18.0
152.07526	42.2
153.14709	23.1
154.8259	41.7
156.22778	4.5
157.06876	285.1
158.13271	5.7
159.09074	55.7
160.0479	19.8
160.9429	17.2
163.04193	33.6
164.08961	11.4
165.16907	38.6
166.98016	650.1
168.07199	386.2
169.21059	69.6
171.16272	75.6
172.21918	12.9
173.26556	27.4
177.18018	47.4
178.34332	30.0
179.2363	31.7
180.10915	4.5
181.14999	32.0
182.21301	4.0
183.20207	16.2
185.16321	48.1
187.07385	33.8
188.14331	3.5
189.32852	4.2
190.34644	3.4
191.17538	40.6
192.3299	11.5
193.31662	19.8
195.18015	158.7
196.32816	60.1
197.16574	54.0
198.16998	6.9
199.0296	17.0
201.3432	18.8
202.30219	5.6
203.22086	32.8
204.21365	37.8
204.94272	20.7
206.17877	25.3
207.14575	47.9
208.23206	19.5
209.23407	8.1
211.14209	15.2
213.22604	10.9
214.30759	15.9
215.08588	49.7
216.08792	13.7
217.33826	11.1
218.26416	25.6
219.32437	59.6
220.18063	30.0
221.25467	7.1
223.05737	14.4
224.13834	3.7
225.40668	11.5
226.37708	9.6
227.08054	64.4
228.16776	7.7
229.10641	4.3
231.27161	15.0
233.23532	17.5
234.2525	25.3
235.2951	10.2
236.14597	13.0
237.26282	15.8
238.02899	27.1
239.10455	16.4
240.46503	8.4
243.21988	61.0
245.21219	63.6
246.57581	25.6
247.27631	2.5
248.20755	52.5
249.10297	18.9
250.08493	4.1
251.21707	13.2
252.08603	43.7
253.15909	16.9
254.15234	3.8
255.27448	11.9
257.20773	16.0
258.50797	7.5
259.22165	53.4
261.01202	306.4
262.11673	528.3
262.89963	10.7
264.33115	36.6
265.34286	37.9
269.40561	19.9
271.1702	6.9
273.12149	37.9
276.29422	20.4
277.23547	102.2
278.46643	177.5
279.14673	1339.2
280.16989	2616.9
281.03064	37.9
283.1734	17.1
284.33206	8.9
285.26306	16.9
286.37143	31.6
287.33679	14.8
288.01971	19.3
289.52338	18.0
290.20844	8.7
292.20886	30.2
293.26941	27.7
294.11575	17.3
295.22998	24.5
297.30054	41.3
298.43433	26.6
299.10913	10.7
300.32855	5.3
301.46909	8.1
302.08716	11.1
303.12036	23.2
304.21429	42.4
305.31107	48.0
306.38986	31.0
307.26685	51.1
308.20502	15.1
309.30087	10.4
311.12112	20.2
312.90646	3.9
315.16833	78.1
316.56775	35.7
317.23642	42.0
318.18524	42.8
319.32697	5.0
320.26068	28.5
321.21902	17.1
322.3667	5.5
323.17337	14.1
325.19168	73.2
326.14929	2.8
327.23825	3.0
329.2876	111.4
330.35159	40.7
331.28333	69.4
332.08527	157.6
333.26721	115.7
334.28033	107.6
335.32761	6.3
336.39569	23.3
338.61502	9.2
339.27356	23.1
341.27652	103.6
343.42096	8.7
345.34991	35.9
346.3093	94.6
347.2944	68.2
348.33273	97.0
349.44943	89.1
350.23456	34.6
351.21481	40.8
353.22791	4.7
354.43979	14.2
355.66153	72.6
356.30328	180.4
357.18976	449.5
359.13504	22.4
360.55032	6.2
362.32111	18.3
363.34891	11.7
364.22446	21.4
372.42163	6.0
373.34262	314.3
374.27313	901.7
375.24567	1124.9
375.85416	36.7
376.63824	6.1
377.34427	6.0
378.85825	13.0
383.22006	16.1
384.28333	97.6
385.33484	6.5
391.32254	1751.0
392.30148	492.5
393.19022	85.5
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H22
PEPMASS=391.28546
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=53.3333
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -44.025; sirius atomic difference: -2C, -4H, -1O); potential ISF; spectral match to CCMSLIB00010121700, DEOXYCHOLIC ACID CollisionEnergy:205060 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H22
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H22
SCANS=853
ADDUCT=[M+H]+
EXACTMASS=390.278159731642
FORMULA=N/A
SPLASH=splash10-0006-0009000000-47a9e030a87eb4f1883e
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
57.03442	4868.5
69.0347	24019.6
71.71103	4149.3
75.60769	3437.3
91.51347	4398.8
104.39978	4677.5
104.66237	4561.4
112.69764	3980.2
122.40583	4547.3
188.74965	4652.1
220.36674	4814.1
221.40906	5012.2
305.57211	4641.2
325.25549	5931.2
327.26868	61794.6
328.41818	5596.5
329.2847	24193.6
343.26443	63686.8
345.28009	180289.4
347.29349	28764.0
355.26401	40362.0
365.30783	27405.6
373.27631	10083.5
389.27054	13493.7
391.28577	1051208.0
406.77335	4913.3
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H23
PEPMASS=391.285126
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=40.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -44.0254; sirius atomic difference: -2C, -4H, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H23
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H23
SCANS=854
ADDUCT=[M+H]+
EXACTMASS=390.277825732422
FORMULA=N/A
SPLASH=splash10-0005-0519000000-976e6666a108ae3bd005
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap
IONIZATION=ESI
CHROMATOGRAPHY=LC
96.43651	303.2
96.43723	351.8
96.43793	387.9
96.43865	357.3
96.43937	269.9
102.8821	246.0
102.88289	418.5
102.88368	494.2
102.88447	446.3
102.88526	308.2
103.18728	262.8
103.18807	383.1
103.18886	446.8
103.18965	434.1
103.19044	330.1
104.75964	268.5
104.76045	353.4
104.76126	390.3
104.76207	354.5
104.76288	257.8
108.36546	296.4
108.36631	383.6
108.36716	414.4
108.36802	347.5
108.36887	233.8
108.46616	254.2
108.46701	355.4
108.46786	426.1
108.46872	437.1
108.46957	360.4
108.47042	182.7
109.90468	196.1
109.90555	767.7
109.90642	1462.4
109.90729	1794.8
109.90816	1486.6
109.90903	769.7
109.9099	148.8
111.43512	162.9
111.436	364.2
111.4369	455.9
111.43778	389.1
111.43867	213.8
119.43775	307.2
119.43874	374.5
119.43973	381.8
119.44071	372.1
119.4417	322.4
120.46661	297.9
120.46761	395.2
120.46861	444.6
120.4696	387.6
120.4706	244.7
130.37065	241.9
130.37177	422.4
130.37289	527.5
130.37402	487.3
130.37515	313.1
131.60704	164.0
131.60818	427.6
131.60931	629.1
131.61046	682.2
131.6116	573.9
131.61275	348.0
131.61389	78.6
146.54619	248.6
146.54753	374.5
146.54887	428.2
146.5502	399.6
146.55154	302.6
147.25008	204.4
147.25143	345.3
147.25278	402.3
147.25414	347.6
147.25549	198.8
167.10448	284.7
167.10611	409.4
167.10774	445.7
167.10938	355.1
167.11101	163.5
169.76653	318.5
169.76819	413.8
169.76987	423.6
169.77153	367.8
169.77321	246.6
171.75864	218.8
171.76035	365.3
171.76204	460.1
171.76375	423.3
171.76544	246.4
174.3868	188.1
174.38853	373.9
174.39027	427.7
174.39201	350.7
174.39377	223.6
183.01926	283.5
183.02113	350.0
183.02299	396.2
183.02487	392.5
183.02675	320.1
186.88068	347.0
186.88261	492.8
186.88454	494.5
186.88647	421.3
186.8884	353.0
186.89034	299.6
190.91145	237.1
190.91345	351.5
190.91545	405.7
190.91743	349.9
190.91943	220.5
197.69951	285.0
197.7016	1101.5
197.7037	2672.4
197.70581	3830.6
197.7079	3727.1
197.71001	2521.4
197.71211	1158.5
197.71422	395.1
197.71631	181.4
213.57634	191.8
213.5787	360.8
213.58105	445.5
213.58342	407.5
213.58577	275.2
227.01192	266.2
227.0145	443.0
227.01709	520.1
227.01967	473.5
227.02225	374.8
227.02484	297.7
263.22281	314.6
263.22604	359.2
263.22928	369.0
263.23251	354.1
263.23572	300.0
290.69934	333.8
290.70309	376.4
290.70682	378.2
290.71057	359.2
290.71432	314.3
291.6684	294.7
291.67218	380.7
291.67593	465.2
291.67972	492.2
291.68347	424.1
291.68723	280.2
296.03198	303.6
296.03586	539.9
296.0397	604.1
296.04355	485.9
296.04739	280.3
327.25311	317.4
327.2576	963.8
327.26208	1817.3
327.26654	2335.4
327.27103	2084.5
327.27548	1204.3
327.27997	274.6
329.27176	151.8
329.27628	434.1
329.28079	722.2
329.28531	815.6
329.28983	624.5
329.29434	274.6
333.86758	189.8
333.87222	365.5
333.87683	430.7
333.88144	395.8
333.88605	309.9
335.64551	231.4
335.65015	368.0
335.65479	419.7
335.65945	376.8
335.66409	277.1
343.25171	230.2
343.2565	546.7
343.26132	717.3
343.26611	651.6
343.27094	402.1
343.27576	140.4
344.05112	325.1
344.05594	391.9
344.06076	449.9
344.06558	452.5
344.0704	374.3
344.07523	239.1
345.26031	126.2
345.26517	1433.6
345.27002	3685.3
345.27487	5732.8
345.27972	6120.4
345.28458	4539.4
345.28943	2172.5
345.29428	480.4
347.28174	311.4
347.28662	748.3
347.29153	1048.1
347.29642	1021.1
347.3013	686.8
347.30621	252.6
354.52603	220.8
354.53107	369.9
354.53613	440.2
354.54117	416.8
354.54623	340.6
355.24872	132.0
355.25378	1142.6
355.25885	2057.4
355.26392	2269.2
355.26898	1658.7
355.27405	700.2
355.27911	1.8
355.88226	67.2
355.88736	428.9
355.89243	867.1
355.89749	1094.2
355.90259	999.3
355.90765	697.3
355.91272	432.0
355.91779	291.9
372.61426	319.5
372.61969	458.2
372.62512	470.5
372.63058	367.6
372.63602	199.9
386.65161	155.3
386.65735	476.3
386.66309	665.9
386.66885	623.5
386.67459	413.6
386.68033	187.2
391.26154	114.4
391.26736	1206.8
391.27322	3211.1
391.27908	5166.3
391.28494	5716.1
391.29077	4416.9
391.29663	2211.4
391.30249	479.5
402.76532	166.5
402.77142	369.0
402.77753	433.6
402.78366	366.5
402.78976	248.1
404.14368	101.5
404.14981	411.3
404.15594	525.5
404.16208	418.5
404.16824	216.3
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H24
PEPMASS=391.285156
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -44.0253; sirius atomic difference: -7C, -4H, 2N, 1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H24
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H24
SCANS=855
ADDUCT=[M+H]+
EXACTMASS=390.27785625
FORMULA=N/A
SPLASH=splash10-000y-0759000000-7d26b66f08453435c693
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap Velos
IONIZATION=ESI
CHROMATOGRAPHY=LC
69.32655	9.4
71.11086	567.8
72.14847	206.7
74.08447	5.3
82.23965	16.2
83.05349	10.3
85.13145	14.0
88.1523	52.9
89.23784	19.6
90.07607	8.5
91.06959	5.6
95.20145	27.5
96.29308	13.4
97.11601	49.9
99.12909	118.9
100.05954	50.7
101.09146	70.0
107.15405	52.8
109.07121	36.6
110.1432	13.0
111.10973	62.6
113.10196	1292.0
114.18498	652.9
115.12228	36.7
118.07787	10.4
121.21518	26.1
123.13087	79.0
124.01661	28.1
125.15647	45.8
126.05034	8.3
127.11539	26.5
129.10991	26.7
130.22491	5.5
130.93259	10.2
132.04263	16.5
133.21616	56.9
134.20047	11.8
135.18463	25.5
136.43626	11.9
137.04886	22.4
138.52817	35.6
139.20935	12.4
141.15154	46.6
143.08295	7.4
145.06783	10.8
148.9816	3992.1
150.00543	1981.1
150.88588	36.1
152.21918	18.7
153.07626	4.5
154.20551	16.6
155.24083	8.7
156.13367	16.2
157.03696	83.0
159.13174	41.8
163.25328	21.8
164.08502	15.4
165.19482	4.0
167.00095	744.1
167.99893	277.5
169.16635	44.6
170.29086	6.2
171.16522	16.7
174.13199	12.0
175.51166	12.8
176.97681	74.6
178.10332	8.0
179.15836	6.0
181.1481	28.5
182.05203	8.0
183.16623	30.4
185.05673	3.1
187.09087	9.9
188.05698	33.4
189.17239	10.9
191.23505	28.1
192.17764	16.3
193.1604	7.7
194.21667	6.8
195.17334	64.9
196.12222	61.1
197.10678	30.7
198.37903	42.6
199.10468	7.5
201.15167	42.5
204.04385	17.1
205.185	30.1
206.0491	20.8
206.98904	22.7
208.41711	3.7
209.15036	17.7
210.26044	39.0
211.35349	16.9
212.10205	4.7
213.25244	13.8
215.31131	16.0
216.11145	14.4
219.14532	7.3
220.35605	5.9
221.24393	93.8
222.02792	31.7
223.18176	4.9
225.05276	10.7
227.21854	32.5
229.11554	15.5
230.00464	15.0
231.33359	21.8
232.18881	22.4
233.29919	24.8
234.20187	7.3
235.04681	30.3
236.9455	15.7
238.06635	35.3
238.98447	4.8
241.34604	18.4
242.19882	17.7
243.39655	52.8
245.38559	6.5
247.29877	40.3
248.28143	46.6
249.34714	11.1
250.13834	10.6
251.07034	42.5
252.01071	51.7
253.08301	51.0
255.19037	19.5
256.17346	8.0
257.18842	3.4
259.00238	18.3
259.90955	44.0
261.07535	475.6
262.0856	761.7
263.25726	54.8
264.44873	8.1
265.21857	29.3
267.50845	5.6
268.22046	20.9
270.25018	6.3
271.3334	60.6
272.18054	9.0
273.20352	42.4
274.24136	5.7
275.41318	37.7
276.26862	38.7
277.47263	67.4
279.12955	1680.1
280.14401	3379.4
281.142	48.6
282.02347	8.9
284.57562	4.1
285.36377	14.8
286.44849	53.2
287.15631	32.0
288.04593	42.8
289.15784	30.1
290.14673	38.6
292.16165	26.3
293.16986	6.1
294.24954	6.4
295.28577	9.6
296.52051	15.5
297.33722	41.3
299.08871	11.8
300.27429	42.5
303.22086	59.3
304.25479	73.1
305.33582	35.2
306.08273	13.2
307.18405	164.6
310.12991	45.0
311.01053	8.0
312.3996	30.7
313.26996	3.5
314.20032	23.4
315.06851	88.7
316.22983	30.4
317.48312	31.7
318.12375	30.0
319.38553	25.0
320.27982	69.6
321.2204	158.7
324.20499	41.8
328.14511	4.4
329.28821	138.5
330.32321	66.4
331.13593	33.0
332.18832	470.1
333.1781	208.0
334.15866	144.6
335.18542	37.7
336.73657	52.8
337.84085	13.2
339.297	6.6
341.20963	52.6
343.21884	12.9
345.29956	35.2
346.30399	156.4
347.2984	151.3
348.26126	62.6
349.41385	64.7
350.32025	61.1
351.08261	11.0
356.3392	219.9
357.19928	305.4
358.42316	10.1
359.42545	25.4
362.31213	39.0
364.33948	67.0
365.3844	14.4
368.92798	29.3
369.77026	15.0
373.29395	267.2
374.3056	1202.2
375.18393	758.8
375.97949	44.3
382.76904	8.3
384.242	93.9
391.33881	3417.8
392.31262	1864.1
393.25562	1368.1
394.17697	27.7
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H25
PEPMASS=391.285156
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -44.0253; sirius atomic difference: -6C, -8H, 6N, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H25
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H25
SCANS=856
ADDUCT=[M+H]+
EXACTMASS=390.27785625
FORMULA=N/A
SPLASH=splash10-0032-1966000000-44f7ec2bf6e9f4ed4412
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap Velos
IONIZATION=ESI
CHROMATOGRAPHY=LC
69.00469	10.6
71.21367	525.0
72.21133	172.4
83.16798	48.0
85.10793	20.8
86.26303	3.7
88.25716	19.2
89.24714	32.3
91.05405	7.6
93.15504	6.2
95.13626	87.5
96.41994	6.8
97.09183	166.2
98.07871	31.1
99.15196	195.4
101.17168	87.3
104.10769	4.0
109.16397	67.2
110.27151	13.2
111.11385	150.7
113.10594	1033.0
114.09863	500.1
115.10938	167.0
119.20222	26.3
121.12334	25.1
123.11908	158.7
124.12221	13.8
125.13599	70.2
126.11856	11.5
127.11225	108.3
128.09819	10.4
129.1875	8.7
130.86198	13.7
132.19196	10.7
133.11722	29.2
134.10461	18.4
135.14345	20.2
136.20901	29.5
137.07269	36.7
138.13133	14.6
139.12741	38.6
141.08072	88.1
143.0495	39.1
147.16882	5.9
147.98151	8.3
149.0322	3314.3
150.04745	1645.5
152.21043	14.2
153.11588	43.3
155.06908	11.8
157.17767	271.0
158.04034	14.2
159.12479	33.5
163.26402	12.4
165.12621	28.7
167.07623	889.3
168.09328	508.8
169.14821	90.6
171.20367	117.8
173.09381	31.9
174.40289	22.3
175.19696	19.5
177.20477	22.4
178.19809	10.8
180.23587	28.0
181.33357	79.8
183.12262	13.3
185.1553	66.7
187.28822	33.5
189.14127	26.5
191.13837	6.6
192.25275	14.1
193.1091	6.8
194.08923	18.5
195.14346	199.0
196.14664	40.4
197.36218	20.6
198.26801	15.1
199.13568	17.2
201.26788	12.5
203.12521	12.5
204.17813	5.1
205.22845	28.0
206.08557	55.6
207.25754	22.5
210.17456	8.9
211.97958	23.4
213.21259	4.1
215.24957	47.5
217.00888	10.1
218.2164	15.9
220.36398	36.3
221.14642	12.0
222.19061	10.6
223.15085	9.6
225.95401	16.8
227.0719	90.0
229.36688	12.2
230.19397	12.0
231.27475	24.7
232.89032	25.0
234.43924	20.1
235.33765	5.5
236.0827	11.2
237.32242	46.3
238.1879	24.8
239.12247	63.6
240.38995	12.5
241.33167	29.0
242.20209	28.5
243.1348	46.3
244.22412	19.7
245.10043	14.9
246.11322	7.3
247.12515	43.4
248.18765	24.2
249.05048	37.6
250.12579	17.3
251.21463	13.7
252.02036	34.9
253.23651	56.7
254.10013	6.1
255.29156	19.6
257.41327	11.9
260.35284	97.2
261.18182	314.8
262.11954	512.4
263.20602	10.2
264.21439	29.0
265.25922	21.7
266.41751	21.0
267.04376	7.2
268.1561	4.1
269.26611	31.1
271.19257	22.7
272.48575	8.9
273.23462	40.3
275.09152	80.8
276.26077	6.6
277.38062	63.2
279.19495	1608.5
280.13446	2809.6
280.92661	63.8
282.26675	16.7
283.3334	32.6
284.28998	56.9
285.25385	46.8
286.29666	32.1
287.2243	34.4
288.2421	16.9
289.27161	24.9
290.37274	27.5
291.31897	16.2
292.46442	26.5
293.27643	28.7
294.34216	6.9
295.20071	66.4
296.32397	27.6
297.29938	9.6
298.28287	14.4
300.28766	14.6
301.28094	55.5
302.1835	15.2
303.44257	18.5
304.35385	38.0
305.47321	35.9
307.24072	54.7
309.30231	34.8
310.62	45.8
314.24136	33.9
315.28262	68.6
316.08035	29.9
317.20471	51.9
318.38116	24.8
320.24963	54.7
321.21176	67.7
323.18692	41.1
325.25961	72.4
327.37415	8.7
328.50439	38.8
329.28989	148.8
330.47366	29.2
331.22949	56.0
332.23431	127.6
333.29123	42.5
334.39478	109.4
335.3002	73.0
336.36526	18.5
337.1236	13.6
338.38168	29.1
339.09448	20.6
340.39355	21.4
341.29486	64.0
342.18585	7.4
345.31622	27.2
346.32605	59.9
347.29523	85.2
348.23679	83.0
349.30786	58.4
350.24228	28.5
351.05063	43.7
355.3898	5.9
356.31683	182.9
357.19208	290.6
358.18402	23.8
362.37524	8.6
363.29556	26.5
364.23889	37.3
365.36847	19.3
369.35712	18.2
373.58633	452.6
374.37247	859.1
375.20688	1353.9
376.34732	36.4
384.15405	80.4
391.33817	1364.6
392.41733	404.7
393.31601	132.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H26
PEPMASS=391.285637
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=40.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -44.0249; sirius atomic difference: -5C, -1O, 1S); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H26
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H26
SCANS=857
ADDUCT=[M+H]+
EXACTMASS=390.278337066675
FORMULA=N/A
SPLASH=splash10-0006-2009000000-2db7082500f09390d10e
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive HF
IONIZATION=ESI
CHROMATOGRAPHY=LC
54.24233	2874.8
54.24276	4692.5
54.24319	5268.9
54.24362	4123.1
54.24405	1990.5
56.88538	2509.2
56.88584	4419.0
56.8863	5144.5
56.88676	4119.8
56.88723	2078.1
57.56683	2245.0
57.5673	4328.1
57.56777	5230.6
57.56824	4253.1
57.56871	2173.8
64.78635	2608.9
64.78691	4399.6
64.78747	5127.8
64.78803	4183.7
64.78859	2153.1
72.98402	3348.9
72.9847	4820.2
72.98537	5146.0
72.98603	4114.0
72.9867	2315.3
78.95646	2294.9
78.95721	8116.5
78.95797	15497.9
78.95872	22575.6
78.95947	20146.3
78.96023	11912.0
78.96098	4285.8
78.96174	8.3
79.95356	937.3
79.95433	4083.6
79.95509	14524.1
79.95586	39821.1
79.95663	67281.8
79.9574	84286.8
79.95817	63453.9
79.95894	36195.1
79.9597	10829.3
79.96047	1748.2
80.96098	1690.2
80.96176	4233.8
80.96254	12479.0
80.96333	38681.8
80.96411	74047.1
80.96489	109913.4
80.96568	103082.0
80.96645	64041.9
80.96724	27812.5
80.96802	5532.2
80.9688	12.9
96.95612	1859.8
96.95715	5735.5
96.95817	16561.4
96.9592	28694.1
96.96022	36697.0
96.96124	27174.4
96.96227	14707.4
96.96329	3149.4
106.97852	2785.3
106.97971	5417.3
106.9809	6403.5
106.98209	4884.1
106.98327	2125.1
124.00166	991.1
124.00314	2915.1
124.00462	6251.1
124.0061	12497.4
124.00758	13391.9
124.00906	7086.9
124.01055	3626.0
124.01203	1294.8
171.09525	3340.6
171.09764	7163.6
171.10005	10531.6
171.10245	11173.4
171.10486	8661.9
171.10725	4754.3
171.10966	1740.6
209.11363	2788.5
209.11688	5091.2
209.12013	6124.0
209.12338	5164.1
209.12663	2939.0
249.74823	2955.4
249.75247	5429.0
249.75671	6667.7
249.76096	5807.7
249.7652	3535.0
257.81735	2198.5
257.82181	4442.7
257.82626	6202.4
257.83069	6317.4
257.83514	4633.4
257.8396	2245.8
265.12579	2619.4
265.1304	4575.6
265.13504	5438.7
265.13968	4818.9
265.14432	3192.7
291.18234	2187.4
291.18768	5613.0
291.19302	8587.7
291.19836	9136.5
291.2037	6933.7
291.20901	3591.1
305.27386	4234.4
305.2796	6906.6
305.28534	8036.9
305.29108	6708.8
305.29678	3749.1
309.18857	2013.9
309.19443	5025.2
309.20026	10706.9
309.20609	15883.3
309.21194	13827.5
309.21777	6043.6
309.2236	2344.1
327.24634	1775.4
327.25269	4168.3
327.25903	9645.7
327.26541	15638.9
327.27176	15306.9
327.27811	9404.2
327.28448	3751.3
327.29083	1384.2
329.26312	3226.3
329.26953	14813.2
329.27594	28840.7
329.28235	42246.0
329.28879	37656.0
329.2952	23054.6
329.30161	9887.6
329.30804	2543.4
343.24393	1901.1
343.25076	8159.7
343.2576	14840.9
343.26443	19934.9
343.27124	15793.0
343.27808	9102.8
343.28491	2794.8
345.25354	1565.3
345.26041	7673.8
345.2673	21576.3
345.2742	36519.6
345.2811	43611.3
345.28796	31023.1
345.29486	16608.3
345.30176	4127.0
347.27219	2190.0
347.27911	9902.5
347.28607	18550.1
347.29303	25743.3
347.29999	21145.3
347.30692	12557.5
347.31387	4689.8
347.32083	1704.9
355.24713	2302.4
355.2543	5568.2
355.26151	8349.7
355.26868	8498.7
355.27588	6017.0
355.28308	2797.4
365.29065	3241.7
365.29816	6249.0
365.30566	7757.7
365.31314	6478.8
365.32065	3397.7
373.23743	907.6
373.24515	4943.9
373.2529	20477.3
373.26065	53735.8
373.26837	89752.2
373.27612	105869.7
373.28387	75588.1
373.29163	40833.4
373.29938	11867.9
373.3071	3297.3
373.31485	2415.7
391.15543	1566.4
391.16373	12185.2
391.17203	40853.5
391.18033	70276.9
391.18866	90994.4
391.19696	83090.0
391.20526	50005.2
391.21356	15501.6
391.22189	4291.0
391.23932	8977.2
391.24765	15571.6
391.25595	48948.8
391.26425	175141.7
391.27258	410652.3
391.28088	665680.4
391.28918	742729.5
391.29752	514257.4
391.30582	273708.6
391.31412	82025.4
391.32245	22101.1
391.33075	10490.4
391.33908	5631.9
392.17477	2037.9
392.18311	4891.1
392.19144	13237.3
392.1998	28336.7
392.20813	44931.6
392.21646	51221.6
392.22479	35843.3
392.23315	18571.9
392.24149	3604.1
392.27066	4555.4
392.27899	11574.8
392.28735	16358.8
392.29568	16110.3
392.30405	11131.9
392.31238	4184.5
392.32071	1529.6
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H27
PEPMASS=391.28537
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -44.0251; sirius atomic difference: -2C, -4H, -1O); potential ISF; spectral match to CCMSLIB00006679995, DEOXYCHOLIC ACID [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H27
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H27
SCANS=858
ADDUCT=[M+H]+
EXACTMASS=390.278069873047
FORMULA=N/A
SPLASH=splash10-0005-0009000000-784a569e150f06152387
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
51.00148	423.6
57.6072	542.2
80.36246	564.0
85.02949	534.0
92.11811	543.6
96.76965	584.3
102.95662	589.9
106.04262	902.6
110.60335	502.7
113.80113	488.2
119.05073	986.2
121.03005	4118.6
123.00819	819.3
132.82303	570.9
141.12831	962.3
162.99846	582.1
186.93045	758.4
207.00639	894.0
216.98972	4068.6
219.00475	553.6
247.01778	877.8
266.98456	8837.9
286.99039	2979.1
302.98593	636.9
309.23407	2192.6
317.28391	6948.9
319.19089	674.5
319.26663	1145.7
329.28244	3977.8
330.98065	1098.6
345.23553	1237.6
345.27802	50594.7
347.29504	126389.8
350.98322	1229.6
353.17014	1240.0
355.16797	3137.4
370.99124	1053.4
391.00198	1025.5
391.28793	140146.8
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H28
PEPMASS=391.285309
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -44.0252; sirius atomic difference: -8C, -4H, 4N); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H28
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H28
SCANS=859
ADDUCT=[M+H]+
EXACTMASS=390.27800883789104
FORMULA=N/A
SPLASH=splash10-008d-0129000000-66664f4b48b3628d9f50
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap Velos
IONIZATION=ESI
CHROMATOGRAPHY=LC
87.03706	12.0
89.13803	4.6
97.13625	17.1
105.22028	6.8
109.32561	7.2
113.076	8.3
114.05391	4.0
115.26617	5.7
122.16438	16.4
125.12238	24.6
127.27068	17.6
129.12149	15.6
131.15866	9.1
137.01291	8.9
139.25185	7.2
140.96304	3.3
143.21643	9.9
145.1694	60.5
149.19366	6.2
151.19034	5.5
156.23212	6.3
157.07816	12.5
159.12186	15.2
161.19144	8.1
169.28473	15.1
170.16245	5.4
173.10886	12.5
177.11853	10.9
179.25516	5.1
185.15878	34.0
187.20404	29.2
189.19601	4.5
191.40305	3.0
195.22479	20.3
197.14639	6.8
199.11871	9.9
201.2934	32.0
203.24075	17.4
205.14203	3.2
207.34857	3.5
209.1637	11.4
213.58698	26.3
215.21576	23.5
216.18307	3.9
217.05173	2.3
218.23972	10.6
219.25189	4.3
222.3299	3.4
227.15912	6.5
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317.22595	27.8
318.42413	11.1
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319.99414	3.9
321.38083	4.5
327.16483	8.1
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330.54437	63.5
331.24902	263.5
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333.16986	222.0
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335.1217	4.3
337.1644	37.5
339.3591	3.8
343.1824	12.8
345.32217	22.7
346.65561	34.1
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349.16574	6.5
350.99185	10.4
353.20602	51.8
355.21344	179.1
356.2153	11.4
357.32172	29.7
359.31232	46.7
360.71753	25.3
363.00317	10.8
365.259	5.3
373.25665	390.8
374.42661	9.8
390.75018	36.5
391.40607	402.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H29
PEPMASS=391.285919
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=40.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
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USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H29
SCANS=860
ADDUCT=[M+H]+
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FORMULA=N/A
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MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap
IONIZATION=ESI
CHROMATOGRAPHY=LC
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391.27859	1014.3
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391.29031	1226.7
391.29614	764.4
391.302	317.4
END IONS

BEGIN IONS
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CHARGE=1
MSLEVEL=2
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SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
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SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
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SPECTRUMID=GNPS2LIB00000009H2A
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H2A
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MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Thermo
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END IONS

BEGIN IONS
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SOURCE_INSTRUMENT=LC-ESI-Orbitrap
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SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
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SPECTRUMID=GNPS2LIB00000009H2B
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H2B
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MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Thermo
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IONIZATION=ESI
CHROMATOGRAPHY=LC
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408.10403	14.6
END IONS

BEGIN IONS
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DATACOLLECTOR=helenamrusso
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USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H2C
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MS2_EXPLAINED_INTENSITY=N/A
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330.90329	0.1
330.9613	0.0
331.23904	3.6
331.44684	0.0
345.27438	0.0
347.23718	0.0
347.29474	2.5
348.29669	0.0
353.25095	0.0
353.27301	0.1
353.29871	0.0
355.28323	0.2
372.93799	0.0
373.22177	0.1
373.24622	0.1
373.27298	0.5
390.01703	0.0
390.04288	0.0
391.15457	0.0
391.18265	0.0
391.24615	2.5
391.28613	8.1
391.36261	0.0
391.41287	0.0
391.89755	0.0
395.02228	0.0
887.81165	0.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H2D
PEPMASS=391.286007
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -44.0245; sirius atomic difference: -2C, -4H, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H2D
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H2D
SCANS=864
ADDUCT=[M+H]+
EXACTMASS=390.278706801849
FORMULA=N/A
SPLASH=splash10-0002-1009000000-1ef40ad36905bc27b7fa
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
50.75131	1501.3
59.01247	5459.0
68.15896	2108.0
69.64318	1678.2
83.04873	2056.0
91.88383	2461.3
113.12663	2292.9
119.24697	2023.0
167.10672	2222.5
197.83047	1809.1
266.98389	2429.1
275.23743	2552.3
292.31015	2740.1
329.28403	4063.0
330.99915	1841.8
347.29578	60096.7
350.87119	1854.0
373.27454	2947.9
391.28555	27640.6
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H2E
PEPMASS=391.285702
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -44.0248; sirius atomic difference: -2C, -4H, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H2E
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H2E
SCANS=865
ADDUCT=[M+H]+
EXACTMASS=390.278402430968
FORMULA=N/A
SPLASH=splash10-0006-0109000000-a13787526840321b1790
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
51.55012	1019.9
59.01218	2056.8
61.98691	1126.8
99.92425	10868.6
115.91914	9665.8
116.07012	1095.5
116.92674	1489.5
119.96436	1458.2
130.08572	1689.8
142.24207	1136.0
151.07346	1393.7
188.99063	1190.1
189.80945	1121.0
203.18372	1162.2
219.98845	1385.1
223.1705	1822.7
278.98489	1384.8
298.06042	1202.4
327.88739	1193.5
329.28378	4021.0
332.13409	1246.8
347.29526	29009.6
348.29929	4717.8
353.27005	2435.5
359.155	9104.9
360.15274	1753.2
373.2742	6172.3
391.00681	2832.2
391.28537	72976.6
392.28833	13702.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H2F
PEPMASS=391.286028
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -44.0245); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H2F
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H2F
SCANS=866
ADDUCT=[M+H]+
EXACTMASS=390.278727959398
FORMULA=N/A
SPLASH=splash10-0002-0109000000-94198942b99b4efb6bae
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
59.01245	3773.0
66.10539	1670.3
90.99188	1996.3
111.06601	2117.8
111.8288	1791.7
128.86049	1780.5
139.31932	1876.0
140.88637	2595.6
169.451	2002.2
270.21426	2181.8
275.23663	2415.7
329.28595	2867.9
347.29572	53604.4
357.79962	2242.0
391.28537	25522.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H2G
PEPMASS=391.285807
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -44.0247; sirius atomic difference: -6C, 1Si); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H2G
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H2G
SCANS=867
ADDUCT=[M+H]+
EXACTMASS=390.278507405189
FORMULA=N/A
SPLASH=splash10-0006-0119000000-82d07fcb0223f2a30d31
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
52.1045	1558.6
52.10485	3130.9
52.10521	4101.0
52.10557	3744.9
52.10593	2295.4
52.88533	2026.9
52.8857	3309.5
52.88606	3965.1
52.88643	3642.0
52.88679	2503.6
54.01247	1525.7
54.01284	3127.7
54.01322	4375.9
54.0136	4657.7
54.01397	3873.8
54.01435	2464.4
79.74272	1660.3
79.7434	3329.7
79.74407	4179.3
79.74475	3462.9
79.74542	1672.9
82.78609	2293.6
82.78681	4115.4
82.78752	4709.7
82.78824	3526.2
82.78896	1457.4
85.36176	1940.0
85.3625	3725.1
85.36325	4640.2
85.364	4150.7
85.36475	2646.1
110.84254	2838.7
110.84365	4433.8
110.84476	4713.6
110.84586	3459.8
110.84697	1572.0
158.5853	1667.4
158.58719	4978.6
158.58908	8414.6
158.59097	9712.1
158.59286	7924.0
158.59476	4519.3
158.59666	2032.9
169.15312	1762.8
169.15521	6871.1
169.1573	12962.8
169.15939	18620.1
169.16147	16419.6
169.16356	9595.9
169.16565	3237.6
169.16772	1653.2
197.15012	1946.6
197.15274	3848.3
197.15536	5181.8
197.15799	4949.7
197.16061	3314.3
215.15102	613.0
215.15401	2785.6
215.157	10540.1
215.15999	24333.4
215.16299	39114.8
215.16599	43134.4
215.16898	29779.7
215.17197	15704.0
215.17496	4336.4
215.17795	243.3
329.26636	1528.2
329.27203	6502.6
329.27768	12886.7
329.28336	19225.9
329.28903	18369.1
329.29468	11773.0
329.30035	5565.8
329.30603	1577.9
347.2702	1570.4
347.27634	9604.8
347.28247	31403.9
347.2886	55771.8
347.29474	75371.6
347.30087	61524.4
347.30701	36573.3
347.31314	13342.1
347.31931	2970.3
347.32544	136.9
373.2583	2315.4
373.26514	6248.2
373.272	9919.8
373.27884	10652.6
373.28568	7959.3
373.29251	4018.8
373.29935	1438.8
391.23923	1553.1
391.24655	3749.7
391.25391	6340.9
391.26123	21494.5
391.26859	72886.7
391.27591	141587.2
391.28326	209947.5
391.29059	195284.4
391.29794	122172.6
391.30527	54530.3
391.31262	15307.5
391.31995	4857.0
391.3273	3408.9
414.26767	2511.9
414.27567	4387.7
414.28366	4943.2
414.29166	3905.6
414.29965	2116.4
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H2H
PEPMASS=391.285868
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -44.0246; sirius atomic difference: -2C, -4H, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H2H
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H2H
SCANS=868
ADDUCT=[M+H]+
EXACTMASS=390.278567564768
FORMULA=N/A
SPLASH=splash10-0007-0019000000-1a80a3b5a317ca6a24f2
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
59.01381	3000.1
61.86011	1375.7
111.63541	1463.0
112.35304	1521.8
113.15428	1267.4
119.0556	1396.2
207.48172	9419.5
215.16492	2680.6
215.4082	1658.7
223.16937	1726.1
329.28217	1567.9
347.29596	43196.8
391.28574	60610.1
391.34189	2979.1
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H2I
PEPMASS=391.286105
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -44.0244; sirius atomic difference: -2C, -4H, -1O); potential ISF; spectral match to CCMSLIB00004704945, Deoxycholic Acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H2I
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H2I
SCANS=869
ADDUCT=[M+H]+
EXACTMASS=390.278805164702
FORMULA=N/A
SPLASH=splash10-0007-0009000000-104b95e15ae6a51a949d
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
59.01219	6730.2
60.9712	1007.8
75.12217	1055.4
79.54425	1045.5
86.4144	1015.1
86.74931	1202.7
95.14014	1226.8
162.83887	1528.9
164.83557	2728.8
167.1064	1730.9
196.06935	1195.2
223.04524	1220.5
239.23409	1242.7
275.23703	1422.1
329.28436	2492.4
347.29584	68941.6
348.29715	11223.9
352.67642	1338.1
359.18915	1334.4
390.20169	1801.9
391.20557	3829.8
391.28586	106369.1
392.28894	23908.2
405.41556	1224.5
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H2J
PEPMASS=391.286171
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -44.0243; sirius atomic difference: -2C, -4H, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H2J
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H2J
SCANS=870
ADDUCT=[M+H]+
EXACTMASS=390.278870799799
FORMULA=N/A
SPLASH=splash10-0006-1029000000-3d744a1d1fa00f7b72c7
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive HF
IONIZATION=ESI
CHROMATOGRAPHY=LC
53.82011	2098.4
57.0336	5154.5
57.20731	1878.1
59.01279	8788.9
60.99211	2627.2
61.98754	3126.1
71.04918	2594.5
73.02857	2275.1
73.17476	1820.3
79.95641	10804.8
80.96413	13962.9
82.76631	1992.2
83.04894	2766.0
92.9943	2417.3
96.95907	23646.8
97.06501	2196.5
97.81947	2498.9
97.82561	2143.0
99.92523	1920.3
100.7822	2213.3
109.06493	1909.3
114.30794	1757.4
116.92716	2311.7
192.98987	2157.9
216.9899	7715.9
218.81151	11208.6
245.19357	2362.4
254.98561	2442.1
259.16968	2876.9
259.20734	2156.9
264.98993	3107.5
266.98654	68254.3
267.99112	2316.0
284.99716	1980.3
286.99213	17525.2
287.99557	2252.3
289.2569	2315.0
290.98914	2675.2
302.9877	6924.6
303.15564	2744.3
303.20294	3940.9
303.27151	6936.0
304.98254	12195.3
305.15521	3705.7
306.98474	1979.6
313.25342	6128.3
323.26126	2911.4
327.26971	3229.3
329.24973	2668.2
329.28555	92409.9
330.97861	9475.0
335.20291	2362.4
340.98376	3222.9
347.13083	2404.0
347.19958	7253.5
347.24802	7468.2
347.29654	71321.4
350.98831	9458.1
363.19293	2019.8
370.98776	6818.0
373.27625	16946.5
390.98163	18398.4
391.12064	3224.0
391.16946	6966.4
391.28693	244692.6
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H2K
PEPMASS=391.285969
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=40.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -44.0245); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H2K
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H2K
SCANS=871
ADDUCT=[M+H]+
EXACTMASS=390.278668968157
FORMULA=N/A
SPLASH=splash10-0005-2009000000-0c22746651fabf13eca6
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
59.0129	6454.1
61.76947	1669.0
65.02223	13519.1
95.20011	1743.4
136.99866	1785.0
166.69014	1781.2
329.2858	2098.0
347.29599	47281.8
373.27386	2722.3
391.28604	42481.1
398.93167	1923.4
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H2L
PEPMASS=391.285919
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=40.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -44.0246; sirius atomic difference: -2C, -4H, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H2L
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H2L
SCANS=872
ADDUCT=[M+H]+
EXACTMASS=390.278619189453
FORMULA=N/A
SPLASH=splash10-0002-0529000000-580b39647cf670f6d95b
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap
IONIZATION=ESI
CHROMATOGRAPHY=LC
96.19032	262.3
96.19102	405.6
96.19174	430.6
96.19245	399.7
96.19317	389.0
96.19388	366.1
96.1946	246.7
98.51366	303.9
98.5144	389.6
98.51514	411.4
98.51588	352.0
98.51662	220.8
100.95364	261.0
100.9544	379.2
100.95517	450.4
100.95593	449.9
100.9567	383.1
100.95747	273.1
101.32655	221.1
101.32732	384.9
101.32809	454.0
101.32887	402.2
101.32964	258.6
105.26597	298.1
105.26678	398.4
105.2676	417.3
105.26842	354.1
105.26923	223.7
106.15245	305.2
106.15328	394.5
106.15411	429.6
106.15493	375.8
106.15576	269.4
109.90678	87.3
109.90765	568.2
109.90852	1308.1
109.90939	1745.9
109.91026	1538.4
109.91113	898.8
109.91201	365.1
109.91288	183.8
140.02705	324.5
140.02831	353.2
140.02956	385.1
140.03081	403.7
140.03206	366.5
140.03331	251.9
164.22314	149.5
164.22475	357.8
164.22633	461.8
164.22792	434.7
164.22952	304.5
169.86075	249.4
169.86241	372.7
169.86409	410.1
169.86577	348.5
169.86743	202.5
176.36064	188.7
176.36241	366.8
176.36418	455.8
176.36595	383.0
176.36772	165.6
177.87164	276.7
177.87343	470.1
177.87523	530.2
177.87701	444.5
177.87881	275.7
187.59206	273.3
187.59399	381.5
187.59595	408.9
187.59789	369.7
187.59982	276.9
197.35806	245.6
197.36015	512.1
197.36226	1545.4
197.36435	2571.5
197.36644	2880.5
197.36855	2353.4
197.37064	1484.3
197.37273	812.5
197.37483	462.6
197.37692	267.1
212.91084	217.7
212.91319	365.2
212.91554	441.8
212.91789	418.9
212.92024	308.8
216.10501	253.7
216.10741	433.9
216.1098	545.4
216.11221	535.5
216.11461	405.0
216.11702	208.4
227.89169	164.7
227.89429	503.5
227.8969	667.6
227.89949	544.3
227.90208	256.0
238.42473	225.1
238.42752	365.5
238.4303	419.1
238.43307	374.6
238.43587	246.6
255.02664	244.7
255.02972	417.0
255.03281	477.2
255.03589	470.1
255.03897	436.3
255.04204	376.1
255.04512	270.1
274.6423	276.8
274.64575	354.0
274.6492	402.5
274.65262	421.4
274.65607	417.7
274.65952	373.1
274.66296	262.4
281.13406	254.0
281.13763	469.5
281.14117	523.0
281.14474	419.4
281.14832	309.1
294.33456	318.6
294.33838	394.1
294.34219	428.9
294.34604	433.8
294.34985	390.2
294.35367	269.8
303.39044	263.0
303.39444	404.9
303.39844	481.5
303.40244	485.7
303.4064	427.8
303.4104	327.8
315.25208	207.2
315.25632	373.4
315.26056	467.0
315.26477	448.3
315.26901	304.2
319.78555	325.6
319.78989	468.3
319.79419	512.9
319.79852	435.0
319.80286	264.4
327.25861	440.9
327.26306	1182.7
327.26755	1706.6
327.27203	1633.0
327.27649	1036.1
327.28098	359.2
327.42426	294.2
327.42871	385.7
327.4332	421.9
327.43768	393.6
327.44217	330.9
329.26825	166.7
329.27277	377.8
329.27728	660.6
329.2818	895.9
329.28632	914.9
329.29083	671.5
329.29535	310.4
343.25275	119.5
343.25757	498.7
343.26236	698.6
343.26718	621.5
343.27197	390.2
343.27679	206.9
345.26138	211.7
345.26624	1220.3
345.27109	3177.5
345.27594	4999.8
345.28076	5398.9
345.28561	4092.9
345.29047	2081.9
345.29532	624.4
345.30017	124.0
347.28281	88.9
347.28769	457.5
347.29257	741.1
347.29749	759.2
347.30237	553.4
347.30725	309.2
355.24982	255.6
355.25485	859.8
355.25992	1443.3
355.26498	1607.9
355.27005	1221.7
355.27512	574.9
355.28018	163.6
367.04565	319.5
367.05099	399.0
367.0563	439.0
367.06161	397.2
367.06693	282.7
387.50476	176.5
387.51053	443.0
387.5163	673.6
387.52206	698.1
387.52783	494.1
387.5336	224.4
391.27438	502.3
391.28024	1034.3
391.2861	1237.6
391.29196	1040.8
391.29779	662.6
391.30365	378.7
391.30951	271.7
397.98239	229.1
397.9884	369.3
397.99442	416.4
398.0004	391.2
398.00641	309.5
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H2M
PEPMASS=391.288666
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -44.0218); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H2M
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H2M
SCANS=873
ADDUCT=[M+H]+
EXACTMASS=390.281365771484
FORMULA=N/A
SPLASH=splash10-000t-0009000000-090fdbc52f376cbe7964
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap Velos
IONIZATION=ESI
CHROMATOGRAPHY=LC
153.09464	3.6
179.48462	12.4
187.1106	11.3
198.99103	3.8
201.06955	3.3
223.00305	4.8
255.20685	50.3
277.18124	20.6
293.08328	8.1
303.27954	40.9
309.12173	61.6
311.58841	9.4
313.18704	2.7
315.41162	7.0
317.01093	19.1
329.28488	126.5
331.27853	1337.0
331.99268	23.7
333.05518	59.9
335.40491	2.9
345.28827	10.0
347.29041	2053.3
348.1496	42.0
351.11935	1.9
357.28763	30.4
363.35681	6.9
373.30554	116.9
374.2916	33.7
375.3678	14.6
390.38809	18.3
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H2N
PEPMASS=391.286671
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=29.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -44.0238; sirius atomic difference: -8C, -4H, 4N); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H2N
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H2N
SCANS=874
ADDUCT=[M+H]+
EXACTMASS=390.27937061
FORMULA=N/A
SPLASH=splash10-000x-0229000000-f5d72eb1dfb60491173a
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
121.10181	36.0
131.08556	22.0
139.07602	28.0
147.00612	41.0
163.09384	27.0
163.11458	29.0
171.11026	33.0
175.13855	22.0
184.073	110.0
201.16318	45.0
223.1635	18.0
232.20975	18.0
235.19972	30.0
237.18394	24.0
269.23001	33.0
282.32645	26.0
283.23816	20.0
285.18729	25.0
285.23987	30.0
295.23944	30.0
296.24222	29.0
299.27551	29.0
300.03244	34.0
311.27011	25.0
327.26395	32.0
329.27841	23.0
331.26477	104.0
332.27026	22.0
345.27911	57.0
347.28879	37.0
353.28229	41.0
355.25558	50.0
356.25537	26.0
357.26776	23.0
358.77313	25.0
370.2012	30.0
370.25287	23.0
372.2749	24.0
373.19733	37.0
373.27209	50.0
374.27066	19.0
375.33353	51.0
377.31973	33.0
380.76978	44.0
383.74139	34.0
389.31238	25.0
389.37	20.0
391.21674	24.0
391.28546	234.0
392.06149	33.0
392.27969	68.0
407.30991	44.0
412.19385	26.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H2O
PEPMASS=391.289276
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -44.0212; sirius atomic difference: -8C, -4H, 4N); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H2O
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H2O
SCANS=875
ADDUCT=[M+H]+
EXACTMASS=390.281976123047
FORMULA=N/A
SPLASH=splash10-001i-0019000000-eac85fd1ec2c321e5162
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap Velos
IONIZATION=ESI
CHROMATOGRAPHY=LC
99.11926	10.6
101.19193	3.6
113.16629	4.9
118.97665	4.3
126.07443	12.0
129.18707	13.5
141.20425	14.1
145.09756	6.5
153.11945	11.0
155.16	7.0
159.09932	3.9
161.17935	4.2
172.88577	10.7
176.09836	4.3
185.33347	20.0
187.18967	11.4
191.23642	2.4
199.09573	4.7
201.24902	16.6
203.36847	7.2
208.22357	6.6
217.11285	9.3
219.95074	23.3
221.13803	10.2
225.01624	10.9
227.13791	23.3
229.05191	4.5
233.12216	18.5
235.06119	3.9
239.48325	11.0
240.46939	21.5
241.14194	15.5
247.40607	11.1
249.32394	19.0
255.53326	8.9
259.10312	31.7
261.26083	15.7
263.03894	5.9
267.3255	8.7
272.47806	9.0
275.1163	14.2
279.25513	42.8
285.14508	12.4
287.14709	21.1
290.16971	29.3
291.22604	48.6
293.17551	53.3
293.8985	11.8
295.31003	7.6
297.22388	45.4
303.12997	7.3
304.38599	5.7
306.20895	3.0
309.20462	421.9
315.24664	45.5
317.31647	24.1
318.34082	11.1
319.30905	11.8
323.24304	64.2
329.27939	54.8
331.33072	2289.5
332.14359	48.9
333.24951	190.7
345.03284	10.6
346.38123	14.2
347.28952	100.5
348.39932	3.7
349.29303	15.5
350.02359	5.4
353.54752	6.4
355.27148	35.6
357.26892	25.2
359.20609	6.8
361.28766	28.3
363.29712	5.0
364.35471	39.9
369.12744	14.5
372.44339	4.8
373.29486	152.2
374.33154	84.7
377.9407	3.9
391.34567	152.7
392.4519	4.8
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H2P
PEPMASS=391.287048
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -44.0235; sirius atomic difference: -10C, -7H, 1B, 1F, 5N, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H2P
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H2P
SCANS=876
ADDUCT=[M+H]+
EXACTMASS=390.279748339844
FORMULA=N/A
SPLASH=splash10-0a4i-0039000000-b1603123396681d917c8
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap Velos
IONIZATION=ESI
CHROMATOGRAPHY=LC
87.0414	5.3
113.23732	6.9
123.00764	4.4
125.96619	2.4
142.21091	19.6
144.03793	7.3
147.14505	8.6
157.2319	5.9
185.2077	13.0
198.2236	3.5
199.18478	3.4
206.04294	2.7
226.04666	7.7
227.11249	38.1
228.08826	10.4
245.9397	7.4
249.22574	4.2
255.30814	3.6
265.76373	7.3
267.185	23.1
272.08484	10.0
274.19287	7.4
275.20334	10.2
276.36014	12.4
278.09546	8.0
283.26816	8.2
285.2663	12.0
287.07153	13.4
289.16147	15.8
290.16302	21.4
297.38849	29.7
302.93033	21.1
306.38199	3.1
308.60992	6.7
309.26767	261.1
310.21512	26.8
317.07144	19.5
319.2532	32.0
323.39676	3.5
329.27838	16.1
331.23346	61.2
332.15323	18.9
333.44186	19.1
347.29474	23.7
348.29529	18.0
349.23499	13.7
351.02975	6.7
352.2038	2.7
353.2424	9.9
355.27917	7.1
359.31436	4.8
360.14871	10.7
361.26575	6.5
362.65585	13.9
364.15775	19.8
373.34744	58.1
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H2Q
PEPMASS=391.28714
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -44.0234); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H2Q
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H2Q
SCANS=877
ADDUCT=[M+H]+
EXACTMASS=390.279839892578
FORMULA=N/A
SPLASH=splash10-001i-0009000000-6ecd2bc025801876fa71
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap Velos
IONIZATION=ESI
CHROMATOGRAPHY=LC
203.983	4.2
293.1236	4.7
309.14502	12.4
318.18628	4.3
321.99423	7.0
329.28546	5.6
331.28992	125.3
347.29822	32.0
349.78381	5.0
373.69073	19.9
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H2R
PEPMASS=391.287292
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -44.0232; sirius atomic difference: -2C, -4H, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H2R
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H2R
SCANS=878
ADDUCT=[M+H]+
EXACTMASS=390.279992480469
FORMULA=N/A
SPLASH=splash10-001i-0119000000-a696c30bbb55b9bddf42
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap Velos
IONIZATION=ESI
CHROMATOGRAPHY=LC
109.06564	4.2
113.00462	5.7
116.13333	3.8
137.18195	3.3
141.09018	2.7
145.03485	7.3
145.6604	6.4
146.8653	15.3
153.17226	3.0
170.86797	6.2
177.18419	2.2
183.2213	20.7
187.12427	6.8
189.11792	5.4
201.28519	11.3
219.09747	2.2
223.38895	4.7
228.18814	3.6
256.66843	6.9
259.12943	2.9
261.18454	12.5
269.27991	2.7
273.30804	16.0
275.0484	4.1
279.3045	6.4
284.99429	2.9
287.66266	3.0
289.34091	4.3
293.1546	8.5
299.40054	15.5
301.28033	14.4
304.99719	4.1
307.00098	4.0
309.05753	112.3
313.22128	7.7
315.18832	8.3
317.41589	5.0
318.09256	3.0
328.33215	5.5
329.28101	5.3
331.34091	178.8
333.21881	148.9
333.84528	1.6
345.17657	11.7
347.2923	94.3
349.3078	16.8
353.23849	4.5
355.40848	28.6
358.29037	8.4
360.08948	11.1
373.2782	133.2
374.2146	3.1
382.2886	4.5
390.39954	4.3
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H2S
PEPMASS=391.287537
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -44.023; sirius atomic difference: -2C, -4H, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H2S
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H2S
SCANS=879
ADDUCT=[M+H]+
EXACTMASS=390.280236621094
FORMULA=N/A
SPLASH=splash10-0bt9-0193000000-5165f332f03e65517aeb
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Orbitrap Fusion Lumos
IONIZATION=ESI
CHROMATOGRAPHY=LC
59.01393	14193.3
83.05025	19624.2
89.27947	9632.8
89.7977	11838.1
99.08135	9413.6
108.0491	12084.5
125.06035	9702.4
134.83775	11752.9
141.05569	9729.8
152.99582	63534.8
183.77014	10588.2
200.52977	10415.8
214.0096	9353.1
220.07625	11972.5
223.13725	10476.8
223.16835	11620.2
255.23401	394080.7
263.13	291243.9
264.1315	12171.4
281.14053	30362.5
283.60501	11901.3
329.2847	14267.2
347.29736	114092.2
373.27731	33958.6
391.28766	107788.4
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H2T
PEPMASS=391.287598
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -44.0229); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H2T
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H2T
SCANS=880
ADDUCT=[M+H]+
EXACTMASS=390.28029765625
FORMULA=N/A
SPLASH=splash10-0a4i-0019000000-673490b90a80eddcafd1
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap Velos
IONIZATION=ESI
CHROMATOGRAPHY=LC
109.2148	10.0
129.01704	5.5
130.09326	7.6
141.1866	10.8
175.96466	2.1
191.10034	19.5
208.15271	5.1
215.0918	5.0
217.09103	3.1
227.07187	19.7
227.84006	7.5
251.96332	7.5
261.46295	13.2
273.31577	5.2
280.07257	13.7
288.02609	5.7
297.3754	9.2
298.14157	9.0
301.36969	6.9
309.24371	308.4
310.14124	38.3
315.47519	13.5
319.23975	20.3
323.55408	4.2
329.27957	6.2
331.31909	71.4
332.37067	13.6
333.53055	30.1
334.37076	7.1
345.3103	11.6
347.29318	50.6
348.12723	10.5
357.30447	29.6
361.38983	6.3
373.36337	43.3
374.34125	24.3
391.43497	7.6
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H2U
PEPMASS=391.287659
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -44.0228; sirius atomic difference: -8C, -4H, 4N); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H2U
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H2U
SCANS=881
ADDUCT=[M+H]+
EXACTMASS=390.2803586914061
FORMULA=N/A
SPLASH=splash10-001i-0019000000-0e3a7732912263483028
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap Velos
IONIZATION=ESI
CHROMATOGRAPHY=LC
70.7651	4.0
85.24821	5.1
87.02618	8.1
93.03371	9.0
95.21417	30.1
97.22263	20.4
99.06671	31.1
101.08587	3.9
102.95598	3.6
111.17877	8.8
113.08366	16.2
116.11136	7.3
117.18034	2.8
118.97954	5.3
125.09291	5.6
127.08179	48.4
129.14035	38.9
130.08862	10.0
135.38573	6.7
137.09146	6.2
138.0993	4.5
143.13931	12.3
145.06839	36.1
147.21039	19.0
150.04782	3.2
153.14876	8.3
154.31387	3.3
155.16568	18.6
157.18715	18.9
159.21103	25.0
161.25381	4.2
163.30692	4.5
165.59308	9.7
167.15677	23.7
169.28232	16.7
170.13712	6.4
173.29221	5.2
175.10614	16.5
185.18317	12.6
185.82776	4.1
187.16797	3.8
189.24161	5.0
193.43454	12.8
195.29053	10.9
197.50089	4.0
199.15466	14.2
201.07068	53.0
202.07166	20.4
203.18182	57.3
204.26443	4.0
207.35214	9.4
209.32483	5.3
211.28485	2.2
215.02945	12.8
217.04208	5.4
219.16931	9.6
221.17697	14.1
222.26727	9.2
223.15475	13.2
225.36154	6.5
227.10168	4.6
229.03699	17.6
231.1842	16.1
233.35745	4.7
235.26547	7.1
241.21918	22.9
245.19373	27.2
247.44336	6.1
248.49792	11.0
249.16364	6.2
255.18036	27.9
257.11588	3.4
259.10849	19.6
261.19879	94.7
262.04688	2.6
264.21774	4.8
267.30112	12.1
274.08759	3.9
275.08542	22.1
277.15482	18.8
279.15387	21.5
280.11157	6.1
281.20438	14.2
283.30197	10.2
285.25183	29.6
287.25027	23.9
289.28119	34.7
291.06558	6.5
293.16016	26.1
295.2554	12.1
297.27344	31.5
299.27103	6.0
301.23041	42.8
303.37659	22.1
305.22745	32.7
306.22546	12.7
307.12503	16.8
309.00638	87.6
311.2865	13.0
315.34109	28.2
317.08542	25.6
319.17581	28.7
323.22247	12.3
325.27948	10.8
329.27747	54.3
331.27765	2161.3
332.10086	19.6
333.21475	350.5
334.29065	23.2
337.84671	18.7
339.14105	8.0
340.41226	28.9
341.29126	8.2
343.44473	13.9
345.31625	66.6
347.28876	342.4
348.19815	17.1
349.35617	26.1
351.60144	6.0
353.15353	25.9
355.2623	118.9
357.30737	62.3
358.09601	15.9
359.17603	39.6
371.26868	3.9
372.27649	35.3
373.26767	530.2
373.92563	9.0
374.53848	9.5
377.48428	4.1
390.33038	60.5
391.44061	219.6
392.34335	19.1
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H2V
PEPMASS=391.288025
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -44.0225; sirius atomic difference: -8C, -4H, 4N); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H2V
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H2V
SCANS=882
ADDUCT=[M+H]+
EXACTMASS=390.280724902344
FORMULA=N/A
SPLASH=splash10-001i-0019000000-3ac2af7418044e1011e5
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap Velos
IONIZATION=ESI
CHROMATOGRAPHY=LC
85.07159	7.9
87.20462	21.7
95.23862	20.0
97.274	9.5
99.20747	6.6
103.2494	4.6
109.1588	2.9
111.09837	8.1
113.26369	21.4
115.05312	7.4
117.09048	4.8
123.07706	4.9
124.28036	4.3
127.06863	90.3
129.04706	83.9
130.19727	5.5
137.08188	21.2
141.17427	5.4
143.18747	62.3
144.18396	19.3
145.2086	55.6
147.09071	7.1
149.14662	4.5
151.0434	27.5
153.17352	2.8
155.17249	17.0
159.23804	19.6
160.16811	8.8
164.14594	3.1
165.04813	14.1
167.30083	11.5
169.21124	2.5
171.12753	15.5
173.13664	3.5
175.21202	10.0
178.85403	3.9
181.19363	13.1
183.26321	14.4
185.13414	39.6
187.11221	31.3
191.2467	12.9
193.05206	13.5
195.40494	3.2
196.33823	17.7
197.35764	13.7
199.09479	37.0
200.18417	6.4
201.25204	44.0
202.20911	14.8
203.01633	6.1
205.07294	3.6
207.02426	11.6
209.19186	23.8
211.22678	34.0
211.83383	4.5
213.29883	11.1
215.31049	15.9
216.04037	8.9
217.29633	24.1
219.18771	10.2
221.28018	19.2
223.01425	3.5
226.12134	3.5
227.20572	54.0
229.09103	32.2
232.30014	4.2
233.24838	11.0
235.1445	5.3
237.25397	4.5
241.11139	35.9
242.17169	26.1
243.23108	54.8
244.2691	11.5
245.25198	13.6
247.27505	4.1
249.26443	6.3
253.17694	3.3
255.31485	19.5
257.28604	9.2
257.96826	2.8
259.20358	96.4
260.32065	5.0
261.26907	39.0
263.30118	25.4
264.38492	2.0
265.43829	9.3
267.37436	4.5
268.17523	5.6
269.28906	14.2
272.03326	22.5
273.1626	19.9
274.14398	15.5
275.32281	9.1
277.19452	91.2
278.10312	8.9
279.68588	15.5
281.16031	17.2
283.31821	61.3
284.42581	6.5
285.34323	27.0
287.39828	18.4
288.66748	18.4
289.34109	37.9
290.11127	22.0
291.21777	24.3
293.30423	55.1
295.24512	23.5
297.33728	201.7
298.39755	17.8
299.18259	39.1
301.25967	45.4
303.21463	32.1
304.37033	5.4
305.23752	41.4
306.20129	11.2
307.09595	3.6
309.27631	611.6
313.34601	22.1
315.29135	45.0
317.21344	63.4
319.21671	44.9
320.37219	32.2
321.39514	22.1
323.16626	75.4
324.15579	3.5
325.49634	25.6
329.289	86.9
331.31543	4251.7
332.62714	19.6
333.29538	811.8
335.42151	8.3
337.34692	5.4
341.32455	12.3
342.37827	2.8
343.21378	19.8
343.94287	5.5
345.32104	44.9
347.28745	432.3
348.24097	11.7
349.04111	11.0
353.51575	25.7
355.3028	140.8
356.10236	4.4
357.23706	77.7
357.84091	5.1
359.21829	10.5
360.27689	5.3
361.45963	6.3
362.59747	8.6
363.33389	32.8
364.31735	9.7
365.51633	11.3
368.30524	15.3
371.07498	19.0
372.77213	113.1
373.38837	589.5
374.26517	56.2
377.37775	5.3
390.4115	264.8
391.41104	741.5
392.48181	15.5
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H2W
PEPMASS=391.28772
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -44.0228; sirius atomic difference: -8C, -4H, 4N); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H2W
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H2W
SCANS=883
ADDUCT=[M+H]+
EXACTMASS=390.280419726563
FORMULA=N/A
SPLASH=splash10-001i-0019000000-2039160266d274e97524
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap Velos
IONIZATION=ESI
CHROMATOGRAPHY=LC
87.13513	11.7
88.15432	11.1
95.25455	7.8
99.19547	8.3
109.19812	8.1
111.1628	5.5
113.14105	7.4
123.05127	10.3
137.12181	6.9
143.28293	11.2
165.32681	4.7
179.18781	6.2
183.06735	10.0
185.3251	13.8
187.26984	11.4
203.07098	6.8
209.11154	4.4
217.1853	16.0
219.18942	4.2
224.32547	5.0
227.07098	13.0
241.41241	14.6
245.15411	8.6
249.13382	5.3
259.34256	13.9
260.3002	4.3
261.29547	13.6
265.27872	5.1
285.15808	6.3
287.36386	2.4
289.24121	18.5
291.21741	14.5
293.36481	15.6
297.08932	10.5
297.91937	5.3
301.33658	11.1
302.16202	5.1
303.34576	11.0
306.12955	4.4
307.20477	5.7
309.12299	70.1
313.39474	6.0
317.2901	11.5
323.32617	8.2
325.32718	12.8
327.3331	4.1
329.28586	22.3
331.30255	451.4
333.19034	145.0
333.81223	6.9
336.63992	4.5
339.22617	3.4
341.3562	3.0
344.29745	9.0
345.23602	6.7
347.29074	51.0
348.28757	4.8
355.10498	11.0
361.38702	14.1
362.09421	10.5
373.19012	137.9
374.33096	3.6
390.76538	12.9
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H2X
PEPMASS=391.28772
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -44.0228; sirius atomic difference: -2C, -4H, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H2X
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H2X
SCANS=884
ADDUCT=[M+H]+
EXACTMASS=390.280419726563
FORMULA=N/A
SPLASH=splash10-0006-0009000000-115b1b04b4eec62e998e
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
50.8088	1665.4
60.09515	1898.1
60.93024	1587.4
61.03298	1617.3
68.77064	1648.1
79.95718	2519.1
80.965	3207.4
93.81517	1699.7
94.50725	1827.7
96.96004	3742.1
101.56509	1886.3
109.132	1771.2
115.92043	2392.8
146.55232	1789.4
147.25006	1914.8
195.41307	1912.8
204.98676	2441.5
214.61195	1900.8
215.1687	1927.2
253.84373	1835.5
265.14774	7882.2
271.71945	2120.1
295.69	1743.4
323.13223	6183.4
323.1683	3950.6
323.20187	16745.8
323.25922	5504.2
329.28442	8074.4
347.23822	3132.5
347.29514	11986.1
373.2739	3647.6
391.12561	4519.7
391.15628	58702.0
391.18173	2434.3
391.21637	4259.6
391.28543	55800.1
391.3208	9542.8
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H2Y
PEPMASS=391.287872
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -44.0226); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H2Y
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H2Y
SCANS=885
ADDUCT=[M+H]+
EXACTMASS=390.280572314453
FORMULA=N/A
SPLASH=splash10-001i-0129000000-c4b8ebd4c5a8e68bba8f
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap Velos
IONIZATION=ESI
CHROMATOGRAPHY=LC
95.12083	3.1
99.25835	13.9
101.35759	3.5
105.07135	7.1
113.21452	9.4
115.09018	8.4
125.16557	3.9
127.14006	15.9
129.3522	14.3
135.07413	14.0
137.20999	12.9
139.22551	9.9
141.12263	5.4
143.05132	10.1
145.37427	10.2
149.12967	5.8
153.20245	3.6
157.18123	17.6
159.11119	25.9
167.05515	5.4
173.14066	19.0
181.08977	3.4
183.21655	5.4
185.1441	30.4
187.29053	8.2
191.19107	2.9
193.59485	5.7
195.21924	11.7
196.27008	3.0
197.11874	14.0
199.19577	12.5
201.21292	26.7
203.12668	24.0
204.74658	4.7
213.24631	20.5
214.25818	16.2
216.08179	4.1
217.32104	8.6
219.27438	6.1
229.18439	13.1
231.11716	11.8
237.26465	7.9
241.25754	18.7
243.05368	4.4
245.35559	5.7
247.09399	4.4
248.03683	6.3
255.39023	20.6
257.1593	16.9
259.29114	56.2
261.14627	63.1
265.19052	11.0
267.18579	16.2
269.46399	7.5
271.21109	14.1
273.17212	24.5
275.22992	14.7
275.87448	8.1
277.26602	12.4
279.32663	5.9
280.37946	4.3
281.28751	2.7
283.35431	12.9
285.25766	4.7
287.25217	39.5
289.32516	13.3
290.1033	5.6
291.17303	12.7
293.0939	5.5
297.08371	4.4
299.33408	21.5
301.3862	17.2
303.34787	17.9
305.24158	8.0
306.34052	5.0
307.07428	10.1
309.17242	158.8
313.25241	12.3
317.46652	32.0
318.3244	7.7
321.10828	23.1
329.28058	17.4
331.33032	595.1
333.26117	228.2
337.28491	10.0
343.26605	2.2
345.28174	23.2
347.29788	187.3
348.40942	9.7
349.37912	7.5
353.19034	35.6
355.3179	173.8
357.33258	37.6
359.31216	21.8
361.35809	31.7
363.66385	5.5
365.42084	19.5
373.36273	355.1
374.38229	19.9
376.50146	9.3
377.76596	3.5
390.34821	80.9
391.36307	303.0
392.25961	19.9
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H2Z
PEPMASS=391.287872
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -44.0226); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H2Z
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H2Z
SCANS=886
ADDUCT=[M+H]+
EXACTMASS=390.280572314453
FORMULA=N/A
SPLASH=splash10-001i-0129000000-e7743d6951c88215151d
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap Velos
IONIZATION=ESI
CHROMATOGRAPHY=LC
87.14764	8.5
95.11282	2.8
97.25333	9.8
99.14255	9.5
111.09148	18.1
113.23746	16.7
125.18337	10.2
127.09043	12.6
129.21956	20.1
139.21082	9.7
143.181	7.7
145.10721	32.4
145.96417	2.8
147.09406	17.0
155.22977	13.3
159.16965	17.7
165.18506	11.8
167.18018	9.5
168.67142	13.5
169.2847	15.9
177.20352	2.8
179.42914	9.3
183.09073	6.0
185.19385	28.3
187.21896	4.7
191.28679	6.6
193.71225	1.8
197.17804	3.4
199.26715	9.1
201.08243	10.4
203.15421	19.4
211.08112	5.1
213.14062	6.3
217.22055	35.1
219.142	17.7
227.2312	3.5
235.00739	9.2
241.40112	17.8
243.25043	12.9
252.15863	6.4
255.2905	18.0
257.12207	8.7
259.26727	47.7
261.12149	59.0
269.29547	7.5
271.21371	11.8
272.27014	4.1
273.27478	26.4
275.13684	13.4
277.20212	21.4
279.25732	4.5
283.34433	7.9
285.17014	4.6
287.18332	20.1
289.24228	17.2
290.2655	7.4
291.42841	3.1
293.23288	36.9
295.20721	15.8
297.03293	28.6
299.21002	13.2
301.10397	42.1
303.34195	11.3
305.11453	13.4
307.18784	6.8
309.11441	120.1
310.99615	2.8
317.52753	4.4
319.30197	32.8
323.07336	13.4
327.22171	13.8
329.28168	45.4
331.28442	722.0
332.24347	4.6
333.2236	325.8
334.22525	4.2
337.25858	7.4
344.21915	4.2
345.36783	9.5
347.29495	199.9
348.36502	9.1
349.04782	11.2
349.67352	13.8
353.18546	28.3
355.22601	88.0
357.39435	14.3
359.17953	28.1
363.00681	16.8
368.98141	10.7
373.34857	324.8
376.59473	7.5
390.4184	56.9
391.29416	97.2
394.18234	5.7
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H30
PEPMASS=391.287964
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -44.0225); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H30
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H30
SCANS=887
ADDUCT=[M+H]+
EXACTMASS=390.280663867188
FORMULA=N/A
SPLASH=splash10-001i-0129000000-659c4bf8e24541daac72
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap Velos
IONIZATION=ESI
CHROMATOGRAPHY=LC
87.23621	11.5
89.05064	3.2
99.12383	12.8
111.10719	7.0
113.1722	12.0
115.1866	9.0
117.254	12.0
124.19762	3.8
125.14429	9.9
127.10293	21.7
129.2084	6.4
130.19948	8.0
131.06279	4.0
137.19823	5.7
141.17024	13.7
143.17746	25.3
145.08926	44.5
151.28098	2.7
153.28568	10.7
157.11684	8.6
159.11707	50.4
160.36748	14.4
167.26801	4.5
169.19489	21.1
171.19315	14.7
173.09433	7.5
185.18808	14.6
187.27377	16.2
191.24704	5.6
195.20935	2.4
196.27502	8.1
199.45197	12.6
201.37485	46.3
203.11288	19.9
207.46173	10.3
211.25647	9.0
215.16891	21.5
217.16565	15.6
218.11298	16.2
219.19357	44.5
222.01593	12.1
223.18088	13.9
225.10013	4.7
227.1987	17.0
231.13797	5.7
233.15521	25.8
241.19122	9.2
243.17294	2.8
252.20135	4.2
255.17957	3.8
256.03131	7.4
257.16019	6.9
259.1904	26.3
260.28796	5.7
261.2283	45.4
266.95972	3.9
271.32785	6.0
275.35846	4.5
277.19101	15.3
279.19443	9.4
280.1424	2.3
281.15988	4.9
285.24084	7.8
287.21201	18.0
288.12057	13.9
289.19092	27.9
293.2576	25.2
295.29425	4.1
297.44897	27.9
299.42834	2.3
301.25314	22.5
303.25668	42.6
305.35101	4.4
306.20981	5.4
307.39041	11.8
309.16544	89.3
311.22351	5.6
313.29507	8.0
315.10715	6.0
317.30896	8.1
319.30121	20.9
322.06934	13.9
323.20068	21.2
327.19537	3.5
328.50604	9.1
329.28302	17.1
331.29681	515.6
331.91031	28.5
333.21542	329.3
334.14148	23.3
345.18317	42.7
347.29355	114.9
349.31042	27.6
353.30847	5.9
355.27063	50.3
357.35355	35.9
358.5932	18.5
359.21481	22.0
360.08917	20.4
361.51993	9.0
364.51678	7.9
371.19534	5.6
373.29196	264.3
374.04575	8.4
376.52823	4.3
383.18747	15.8
390.63843	64.2
391.457	182.0
392.53842	28.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H31
PEPMASS=391.287994
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -44.0225); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H31
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H31
SCANS=888
ADDUCT=[M+H]+
EXACTMASS=390.2806943847661
FORMULA=N/A
SPLASH=splash10-001l-0129000000-d571d65cb5c61b5c073c
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap Velos
IONIZATION=ESI
CHROMATOGRAPHY=LC
87.1776	13.1
90.18798	5.2
97.3985	3.6
99.13905	6.0
105.1555	6.0
109.05535	9.9
111.23204	25.7
113.22937	11.3
123.10361	5.4
125.29424	8.1
126.98978	11.3
129.17903	18.9
131.09711	7.8
135.26294	2.9
137.19052	6.2
143.25595	14.8
145.14478	8.2
155.12579	16.4
157.20976	2.1
159.12746	8.7
161.00262	39.9
167.06772	27.8
169.19098	17.4
170.27322	4.4
173.60629	7.8
177.18539	9.4
179.4483	4.3
181.12689	3.6
185.19855	39.7
187.12988	34.4
199.0434	26.0
201.24988	70.2
203.30954	58.2
205.19452	9.6
209.22412	5.2
212.22488	10.0
217.06958	21.3
219.28629	27.3
227.21127	4.2
229.2515	16.9
231.25003	17.8
235.22885	4.7
237.42096	7.6
239.32455	6.7
243.22195	9.7
245.12469	19.1
251.18689	20.9
253.16147	14.0
255.27615	10.0
259.22049	9.2
260.1871	7.0
261.21396	109.8
271.8866	4.8
273.39478	14.4
274.24411	12.2
275.35385	14.2
277.1572	3.5
279.3483	5.1
281.17374	8.0
283.38385	19.1
285.22791	21.5
287.26791	13.2
289.21872	26.3
291.07953	32.7
292.94604	7.8
293.78381	10.4
297.37866	9.2
299.08609	17.3
301.21149	9.1
303.09775	5.0
304.27057	11.1
306.36877	7.8
309.09744	35.1
311.11102	8.9
313.21054	19.6
314.98285	24.3
317.25693	51.2
321.577	2.3
328.11972	8.6
329.28284	39.7
331.32166	438.7
333.20511	343.8
334.38672	7.2
339.16949	16.8
344.24612	2.9
345.30151	39.3
347.29486	128.2
348.4512	11.2
355.15186	86.2
357.50046	49.6
359.32541	4.5
361.17294	25.2
363.3725	9.0
364.20383	3.1
373.35806	304.1
382.32462	21.1
390.44205	211.7
391.466	487.4
392.55716	52.8
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H32
PEPMASS=391.288025
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -44.0225; sirius atomic difference: -8C, -4H, 4N); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H32
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H32
SCANS=889
ADDUCT=[M+H]+
EXACTMASS=390.280724902344
FORMULA=N/A
SPLASH=splash10-001i-0019000000-fcea3266a7d4fb9fb962
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap Velos
IONIZATION=ESI
CHROMATOGRAPHY=LC
87.14491	13.4
89.1798	7.4
97.20077	12.3
99.14458	3.3
111.10666	10.3
113.17471	18.9
121.00591	8.7
123.39818	8.6
127.20251	13.0
129.16618	3.9
137.10175	6.7
141.24391	5.0
143.16393	21.9
145.15039	21.0
146.19626	9.8
155.08813	16.2
159.06668	19.4
165.21739	4.9
169.23428	32.2
173.23428	8.6
181.35973	5.3
185.24429	48.0
187.34109	4.8
188.16254	3.6
191.38571	7.5
193.14938	3.7
199.29132	11.3
201.09494	36.7
203.1936	17.7
203.86609	3.0
213.24802	3.0
215.31995	16.4
216.03653	5.0
217.17102	34.7
218.10419	8.6
224.57437	13.7
225.2272	10.0
227.3241	14.3
229.17197	16.6
231.16885	11.7
237.18091	5.1
239.23526	9.1
241.15909	19.6
243.2435	15.4
245.2587	9.2
247.22644	9.0
249.22278	3.7
255.37924	36.0
259.44846	27.3
261.16232	64.7
265.17575	10.3
273.22034	32.8
275.10867	2.2
277.28601	27.9
281.40579	3.5
283.36111	14.2
285.32846	3.7
287.37802	34.5
289.25851	30.7
291.34839	13.8
293.21811	6.4
293.82498	4.2
296.43481	3.9
297.30383	53.6
299.52039	8.2
301.20135	31.6
303.28336	32.9
305.19794	22.7
309.12473	47.5
310.93515	17.4
313.24228	12.1
314.46823	5.9
315.32736	23.2
317.36218	55.4
323.24008	15.7
327.34708	18.0
329.28784	54.2
331.3696	861.2
332.2778	26.6
333.30801	345.4
339.19604	4.1
341.26971	3.2
343.29083	8.3
345.40622	23.2
347.29343	247.7
348.13535	6.2
349.33145	26.5
353.19839	5.8
355.32278	106.2
357.35892	40.7
359.44901	13.2
361.35681	25.4
363.36993	19.8
365.13223	8.5
368.93057	2.8
373.28503	474.5
374.39697	26.9
376.58395	11.6
382.93332	7.9
390.42975	59.1
391.48029	317.6
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H33
PEPMASS=391.288086
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -44.0224); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H33
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H33
SCANS=890
ADDUCT=[M+H]+
EXACTMASS=390.2807859375
FORMULA=N/A
SPLASH=splash10-001l-0029000000-0ec2b175ab079e44b644
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap Velos
IONIZATION=ESI
CHROMATOGRAPHY=LC
87.10419	19.7
97.12862	17.1
99.32285	6.0
101.14372	3.0
109.20621	4.5
113.18587	8.4
117.07533	12.2
119.15256	15.0
121.24112	4.0
123.06741	15.3
127.15184	10.0
129.01183	7.3
135.23535	3.9
139.18588	2.2
140.13885	3.0
141.22119	15.4
145.23016	15.3
153.21918	6.1
155.21503	6.1
157.08783	10.7
159.13773	19.3
165.30199	3.9
173.1386	3.8
177.33276	8.9
183.27954	3.8
185.2045	35.4
187.08585	6.6
195.78387	9.9
201.18326	45.7
203.25861	27.4
205.16592	2.0
211.16928	11.5
215.12274	6.0
217.23428	18.8
219.21036	3.1
231.41464	8.4
233.38235	17.4
241.21533	12.6
243.36322	7.0
245.29697	5.3
247.28992	22.6
251.0318	6.0
255.34506	38.5
257.15802	3.6
259.29453	59.2
261.24033	56.0
265.27646	3.4
269.26593	5.3
269.94339	6.7
273.04938	34.8
275.17715	38.3
277.34061	9.3
279.05472	6.2
281.49335	5.3
287.20969	5.0
289.48004	30.6
291.33026	8.5
293.18637	22.4
295.28748	4.4
297.30142	47.1
299.16409	7.1
301.21585	23.6
303.25861	17.8
305.48978	3.8
309.01697	55.2
309.85141	9.6
315.22766	12.7
317.32278	34.1
319.39389	27.5
323.23593	9.8
327.48715	2.9
329.28125	20.3
331.2843	506.3
332.13876	10.8
333.2348	286.1
334.14761	15.0
335.39059	2.7
339.41153	15.5
343.43198	30.2
347.29028	187.0
348.14883	17.7
349.21585	7.7
353.65613	9.9
355.31717	40.8
357.3493	11.1
359.39053	36.1
361.25946	8.0
363.6293	15.4
365.68658	16.2
372.40225	6.7
373.30807	305.4
374.40759	24.7
375.15585	7.9
376.16537	19.3
381.88104	24.4
390.89285	111.6
391.53455	337.8
392.33356	28.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H34
PEPMASS=391.288055
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -44.0224; sirius atomic difference: -8C, -4H, 4N); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H34
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H34
SCANS=891
ADDUCT=[M+H]+
EXACTMASS=390.280755419922
FORMULA=N/A
SPLASH=splash10-000x-0129000000-c651979e3f2fc7c69d1b
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap Velos
IONIZATION=ESI
CHROMATOGRAPHY=LC
85.16974	6.6
87.57536	4.8
95.11287	8.6
97.1402	6.0
98.27172	11.9
99.32317	24.3
111.11717	4.6
113.2514	3.1
119.3183	3.1
125.20065	10.6
127.17049	9.4
129.10071	6.6
135.35222	2.1
141.25911	15.2
145.11668	13.0
147.09058	11.4
153.09061	5.0
159.22318	31.2
163.14003	4.6
165.09106	5.9
167.37894	7.9
169.24829	11.1
171.19534	21.0
175.0336	2.7
179.22758	3.4
182.62627	10.2
184.26431	9.6
185.20261	54.4
193.05481	15.9
197.28659	6.2
199.19299	25.8
201.06607	36.5
203.25201	48.8
216.43845	3.4
217.30743	4.6
219.21536	10.4
227.35065	6.1
229.29599	7.8
231.17856	4.3
233.24451	8.6
235.32614	5.6
239.03293	5.3
241.00931	9.4
253.27432	2.9
255.37488	65.5
257.00827	4.1
259.29721	37.7
261.12006	84.8
269.76562	3.9
271.19385	18.5
272.17676	5.8
273.15887	30.6
275.28256	6.3
276.29593	7.7
277.0694	4.7
278.19336	8.2
279.38638	1.9
281.1171	7.1
285.24789	42.9
287.22266	87.0
289.29956	34.2
290.95828	2.2
293.13101	10.6
295.47144	6.8
297.24362	21.7
299.14944	8.7
300.02026	6.6
301.26318	22.3
303.34137	25.5
304.03085	8.6
307.349	8.1
309.10379	52.5
311.06821	12.1
313.39667	24.2
315.21594	33.6
316.5575	11.3
317.20801	39.8
327.02521	2.9
329.28317	37.9
331.32584	377.9
333.2561	321.3
334.34528	9.0
337.28708	3.1
339.22134	11.6
343.34164	6.1
345.53613	8.6
347.29749	143.8
348.2019	23.6
349.10324	27.3
349.70407	10.1
351.16116	3.8
353.24512	7.6
354.55368	9.4
355.36383	92.8
356.1861	8.6
357.3428	38.8
359.24847	16.3
361.45587	12.8
373.25623	331.3
374.45081	75.7
381.93298	9.4
390.62463	82.2
391.41501	530.6
392.35452	87.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H35
PEPMASS=391.288147
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -44.0224; sirius atomic difference: -8C, -4H, 4N); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H35
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H35
SCANS=892
ADDUCT=[M+H]+
EXACTMASS=390.280846972656
FORMULA=N/A
SPLASH=splash10-001i-0119000000-c411edf3940631115ea0
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap Velos
IONIZATION=ESI
CHROMATOGRAPHY=LC
87.11375	4.5
95.26607	6.2
97.14927	24.4
99.09206	17.7
111.00945	5.0
111.65086	9.2
119.1609	4.5
125.16455	17.8
127.14153	27.3
129.19164	27.5
137.21594	7.8
141.24771	20.7
143.11536	7.8
145.02496	44.0
147.03932	4.3
153.19749	8.2
159.19333	16.6
161.25406	8.6
167.09122	12.0
169.02461	19.2
171.10895	2.9
179.06522	8.0
181.28986	7.2
183.34427	4.5
185.26218	32.6
189.01276	3.6
190.216	6.8
191.42953	3.6
195.2146	17.5
197.37634	5.3
201.20715	20.8
203.11734	35.1
211.0932	6.0
213.25574	10.4
217.15027	5.1
218.25653	2.7
219.53406	5.2
225.11374	3.2
226.14914	19.4
227.49475	7.2
229.25708	29.2
231.25601	4.0
235.15494	10.5
237.50793	5.1
240.0177	9.7
243.302	5.7
247.50296	5.3
255.41769	16.5
256.13287	19.6
257.26556	8.3
259.13531	19.7
261.17267	75.6
265.04123	3.4
271.27457	4.1
272.86664	3.5
277.13504	10.3
279.27521	11.5
283.3555	5.2
287.177	55.4
289.08344	18.1
289.7074	4.0
292.2037	3.5
293.20676	23.2
295.30542	8.1
297.41272	15.2
298.24631	4.7
299.24637	30.7
302.29352	3.5
303.38812	10.8
304.189	14.8
305.13431	3.9
307.17047	16.7
309.26828	109.7
310.11249	3.2
313.36133	3.8
315.42145	28.2
317.39005	82.2
319.36127	28.1
323.12207	8.0
327.32285	6.0
329.28	11.8
331.33514	545.4
332.17093	10.5
333.31638	328.7
341.28125	16.9
343.27838	10.4
345.22437	9.6
347.29163	131.4
348.02441	8.9
349.09903	23.6
353.22061	29.4
355.2876	115.7
357.34677	48.8
359.38379	19.9
361.17798	7.0
363.18854	7.1
368.76669	5.5
373.23318	383.4
390.505	91.1
391.38147	273.6
392.44162	17.7
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H36
PEPMASS=391.288116
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -44.0224); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H36
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H36
SCANS=893
ADDUCT=[M+H]+
EXACTMASS=390.280816455078
FORMULA=N/A
SPLASH=splash10-001i-0009000000-65c655df593f9017f323
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap Velos
IONIZATION=ESI
CHROMATOGRAPHY=LC
120.00995	5.8
267.20975	7.2
293.04114	4.1
297.22238	5.9
329.28262	4.8
331.24539	177.6
331.93381	1.7
347.28986	88.1
373.38428	45.4
374.10126	3.4
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H37
PEPMASS=391.288177
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -44.0223; sirius atomic difference: -8C, -4H, 4N); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H37
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H37
SCANS=894
ADDUCT=[M+H]+
EXACTMASS=390.280877490234
FORMULA=N/A
SPLASH=splash10-001i-0009000000-840f992c122ff46eb40f
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap Velos
IONIZATION=ESI
CHROMATOGRAPHY=LC
87.16226	14.4
89.15154	9.9
95.18055	5.6
109.21736	3.9
111.14839	43.3
113.16016	6.1
120.09711	3.9
127.14145	4.2
129.10657	8.8
133.13339	6.9
135.2746	3.2
141.09717	22.3
143.15727	14.9
144.11583	4.7
145.16946	5.8
147.05856	3.4
149.10025	3.0
151.32117	5.5
153.16196	3.4
155.26233	12.5
160.1676	9.2
162.06369	2.3
167.25195	7.2
175.21466	11.5
177.35645	4.8
181.12601	11.5
183.23457	5.3
185.37048	17.0
187.33644	12.4
189.26564	20.3
198.86682	4.4
201.448	9.9
203.1405	36.6
207.19095	8.4
213.04852	40.5
214.1907	7.3
217.33975	10.6
218.03403	4.6
219.34198	11.1
220.43851	2.8
225.29266	4.0
227.12552	30.5
228.25531	3.0
230.99814	5.5
234.26236	2.6
239.16965	11.2
241.26083	2.5
242.24228	2.8
243.83987	3.9
245.23004	22.7
247.19223	10.0
252.13858	4.7
255.32736	33.0
259.26227	9.1
260.38608	14.6
261.2327	23.4
269.35626	5.2
275.1976	13.5
277.11758	36.9
279.4408	23.9
283.38437	8.0
285.28839	10.2
287.36014	66.4
289.37259	10.4
293.34726	20.7
297.23953	8.3
299.59451	7.1
301.3045	13.4
303.38925	14.1
305.09448	7.1
306.28387	26.0
307.50189	18.2
308.11008	17.0
309.20709	462.3
309.99954	10.7
311.34341	4.5
315.18051	9.2
316.17987	4.2
317.33054	36.7
319.51901	5.6
323.26648	18.6
324.20355	4.8
325.97748	2.8
329.28641	51.9
331.35416	2252.3
333.19821	267.8
334.09833	27.1
337.4447	2.4
341.85089	9.5
345.19232	40.4
347.29004	146.1
348.40518	14.4
349.12271	27.9
350.04788	21.0
355.32004	36.8
357.30164	16.4
359.22638	11.2
361.12177	5.4
363.61176	4.2
372.28741	3.3
373.28058	242.7
374.00412	13.4
389.2652	16.8
390.53882	238.9
391.32474	718.5
392.27707	84.6
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H38
PEPMASS=391.288147
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -44.0224; sirius atomic difference: -8C, -4H, 4N); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H38
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H38
SCANS=895
ADDUCT=[M+H]+
EXACTMASS=390.280846972656
FORMULA=N/A
SPLASH=splash10-000x-0019000000-5d97d991c21d7498c28d
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap Velos
IONIZATION=ESI
CHROMATOGRAPHY=LC
87.1602	9.2
95.19396	2.9
99.10969	14.3
101.16084	5.1
109.05389	12.9
111.17884	22.3
113.19592	30.7
127.08397	13.2
129.06181	21.7
131.15256	6.8
136.22514	7.8
137.16232	24.9
139.02373	10.4
141.15808	5.9
143.17058	9.4
145.11188	11.8
151.01962	14.0
153.26285	6.2
155.11005	4.4
163.20383	5.3
165.24342	6.6
167.23727	14.2
169.18063	30.9
171.07132	12.7
173.06638	39.8
175.2063	3.0
178.08661	10.3
183.23453	11.8
185.29874	31.3
189.14841	10.3
195.13989	3.7
197.1738	25.5
199.17731	4.7
200.32889	7.2
201.08414	24.3
203.16544	28.7
209.27264	8.8
211.40921	7.3
213.30872	9.0
214.98059	4.2
217.15585	30.0
217.95016	19.0
219.10437	32.0
221.08694	8.8
225.20032	3.3
227.37503	9.2
229.18466	13.8
231.27008	11.7
233.30624	35.1
235.07904	20.6
237.2851	5.6
239.27341	6.1
241.36975	9.5
243.28381	4.3
245.36584	16.1
247.11417	8.6
251.03125	5.6
255.2847	30.0
257.22534	19.4
259.32288	31.3
261.14709	76.3
269.30341	9.1
271.1091	14.6
273.11813	14.9
275.11362	3.3
275.81296	20.1
276.67917	10.4
283.31403	13.4
285.3172	4.5
287.14209	26.4
289.35513	16.6
293.24197	26.5
295.80246	16.5
297.40488	25.8
299.20892	25.7
300.1665	8.7
301.27606	34.1
303.15503	49.1
305.2052	9.7
307.27841	13.1
309.17801	271.1
309.84363	9.5
310.7648	8.2
312.17145	4.2
315.31772	18.4
317.25851	11.6
318.17114	8.1
319.33298	9.1
323.35764	5.2
325.51907	7.1
327.25015	5.2
329.28214	71.1
331.3078	1498.4
332.40836	9.8
333.21603	427.5
333.81842	27.1
337.1489	5.4
341.25781	21.7
342.27145	7.9
343.16394	3.8
345.30969	5.5
347.28784	225.5
348.04739	6.7
349.11789	16.3
353.16306	12.7
355.27341	99.1
356.16498	8.4
357.401	43.7
359.17795	7.5
361.1178	5.8
363.39099	19.9
364.0817	10.6
365.55078	26.1
373.21704	230.9
374.32489	13.2
390.41174	868.4
391.37277	1220.2
392.38229	250.1
393.01083	7.6
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H39
PEPMASS=391.288147
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -44.0224; sirius atomic difference: -8C, -4H, 4N); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H39
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H39
SCANS=896
ADDUCT=[M+H]+
EXACTMASS=390.280846972656
FORMULA=N/A
SPLASH=splash10-000x-0139000000-848da3f6fe99b5de11d9
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap Velos
IONIZATION=ESI
CHROMATOGRAPHY=LC
97.20445	9.4
101.18929	14.8
111.24051	7.6
113.12155	29.9
115.20761	4.1
119.75966	4.9
125.16893	15.1
127.01907	4.9
127.64777	12.9
131.10489	8.0
135.08682	3.7
137.17612	7.1
143.13269	34.6
145.17137	44.1
147.17372	4.7
151.041	2.6
153.27472	7.6
155.41891	5.8
157.39792	3.7
159.21826	21.3
167.29196	20.1
169.15973	22.7
170.09428	6.3
176.16504	5.7
181.1451	4.2
183.29993	15.6
184.34048	17.6
185.11389	39.8
186.07593	5.0
187.4001	23.6
189.16791	14.1
197.42981	9.0
199.13818	7.4
201.1745	18.2
203.13806	21.3
205.08179	4.7
211.194	3.0
215.16385	27.8
217.19565	22.4
218.25018	10.1
219.23849	9.0
219.8522	15.0
225.25989	9.7
227.28125	11.9
229.12054	13.7
231.17365	4.4
233.1795	14.9
233.96927	7.2
236.16467	10.7
239.35449	7.4
242.63245	1.8
243.23688	2.3
247.19427	30.1
255.21466	107.5
256.17651	8.0
257.4212	14.6
259.20163	45.2
261.22684	137.2
263.4017	12.7
264.34744	6.4
269.25391	4.8
271.27982	28.0
273.25122	4.7
275.42691	9.8
277.20859	9.0
283.44382	3.6
284.91479	11.8
287.38248	41.1
289.12659	34.3
291.14291	10.0
293.14725	3.2
297.36868	15.9
299.19763	5.2
301.38721	11.2
303.19397	8.2
309.20432	26.8
310.35089	6.7
313.285	4.0
315.37259	11.5
317.25452	18.8
319.68784	5.6
323.40976	22.4
325.36935	13.2
329.27786	33.9
331.37042	406.4
332.12054	9.4
333.27118	221.1
337.25894	14.4
341.28531	18.8
343.26767	8.3
344.20605	6.0
345.29495	20.5
347.29153	147.8
348.31964	10.2
349.37271	8.2
353.21854	23.5
355.31641	80.5
356.22809	6.1
357.35202	36.8
359.30444	22.9
363.23608	16.0
371.89481	9.5
373.32837	280.2
374.21448	5.0
375.09128	10.4
381.37326	30.7
390.44592	186.8
391.45538	412.0
392.2598	92.3
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H3A
PEPMASS=391.288177
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -44.0223; sirius atomic difference: -8C, -4H, 4N); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H3A
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H3A
SCANS=897
ADDUCT=[M+H]+
EXACTMASS=390.280877490234
FORMULA=N/A
SPLASH=splash10-0a59-0119000000-1b0b36075c1a9a569a70
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap Velos
IONIZATION=ESI
CHROMATOGRAPHY=LC
126.15953	8.2
155.5708	2.2
160.37216	3.7
171.09546	13.5
172.03717	4.3
175.14134	3.5
181.26399	23.9
183.16632	3.8
195.14056	3.5
200.97717	7.6
219.13068	8.2
225.21863	4.2
227.18607	12.7
229.56375	13.3
237.27304	5.5
257.25757	6.1
262.38318	11.6
279.39987	7.4
283.25024	9.4
292.25876	11.9
303.1665	10.0
305.16531	3.2
309.17752	157.6
310.30093	22.8
314.62778	3.7
315.41888	7.9
319.16888	10.6
329.27859	9.2
331.27869	103.7
332.18896	10.5
333.21542	25.4
334.30423	14.2
335.30685	3.2
347.29294	16.9
348.17404	41.3
355.28986	17.4
357.4249	14.3
361.28455	10.8
364.40717	5.4
373.32162	80.6
374.56287	12.9
376.32968	5.3
391.38599	4.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H3B
PEPMASS=391.2883
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -44.0222; sirius atomic difference: -8C, -4H, 4N); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H3B
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H3B
SCANS=898
ADDUCT=[M+H]+
EXACTMASS=390.280999560547
FORMULA=N/A
SPLASH=splash10-001i-0119000000-eed399961a05701ff23a
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap Velos
IONIZATION=ESI
CHROMATOGRAPHY=LC
99.21068	3.3
111.16822	7.4
113.2951	6.6
115.23557	2.2
116.9454	3.1
126.20416	2.9
129.20198	6.8
137.11174	10.8
141.36197	7.9
145.27667	16.3
151.2746	3.7
153.03677	6.2
155.07559	2.3
157.31914	2.0
159.04494	13.1
160.12122	4.6
165.13879	12.0
167.14554	9.6
169.17303	9.4
177.02751	7.1
179.28152	3.1
183.14935	29.8
185.18921	15.7
187.10245	18.7
193.18454	3.2
195.07526	5.2
199.03281	2.4
203.54047	27.9
213.07999	4.7
215.04813	22.5
218.17599	9.6
219.07318	7.3
223.22046	5.6
226.1344	6.0
228.22891	5.8
229.05344	5.7
241.39249	3.3
247.21091	7.7
249.26657	8.7
253.42944	30.8
255.44086	5.2
257.16318	6.3
258.32803	4.8
259.37738	28.3
261.2128	35.2
272.92624	22.1
275.43555	14.1
280.11853	2.9
284.91455	6.0
287.36868	19.4
289.12878	4.7
293.56448	4.3
296.75345	11.7
297.4314	14.9
299.1998	7.0
303.22989	12.2
305.24509	2.7
309.2919	43.7
313.14322	2.4
317.32309	14.7
318.1431	10.0
319.37338	8.0
329.28412	24.3
331.37082	745.2
333.32632	209.8
337.52615	2.5
339.28729	3.6
343.33337	27.0
345.22012	11.8
347.29178	153.6
348.3161	9.7
353.1727	1.9
355.25089	59.5
357.30801	47.0
363.47861	7.9
369.35574	23.4
373.27188	171.6
390.44003	35.0
391.41586	23.8
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H3C
PEPMASS=391.288208
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -44.0223; sirius atomic difference: -7C, -4H, 2N, 1O; buddy atomic difference: -5C, -1O, 1S); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H3C
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H3C
SCANS=899
ADDUCT=[M+H]+
EXACTMASS=390.280908007813
FORMULA=N/A
SPLASH=splash10-001l-0019000000-d9123515a85fdaee6e4f
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap Velos
IONIZATION=ESI
CHROMATOGRAPHY=LC
85.0741	3.2
97.2302	4.4
99.20135	11.6
113.14902	6.2
118.93694	13.8
121.08406	8.8
125.16904	11.5
126.15024	4.3
127.17324	19.9
129.11938	12.4
135.16185	5.5
137.12598	8.5
141.06757	5.3
143.14349	20.1
145.44583	13.2
152.97675	16.3
155.00143	12.6
157.0925	2.3
159.04671	35.2
161.2836	4.9
162.25101	10.6
163.28056	5.5
167.10364	2.5
171.1076	6.1
173.15176	3.7
178.2697	3.8
181.4855	3.0
183.20566	15.9
185.0934	14.3
186.22308	3.1
187.298	11.0
192.98486	41.9
201.28543	22.6
203.24136	9.4
205.12033	28.1
207.08649	2.2
208.15665	6.0
213.66937	10.1
217.09341	15.8
221.09561	14.5
223.33597	3.7
225.27164	10.2
227.26428	13.5
229.23831	44.6
233.13657	15.2
235.17929	9.4
239.20468	10.6
241.17548	5.1
243.24652	26.2
245.29758	3.0
247.31412	18.2
248.14255	6.4
251.04584	4.1
253.07883	4.3
255.08945	10.1
257.14249	6.4
258.19754	2.4
259.16998	77.4
261.2204	82.0
262.53903	5.8
273.29077	21.8
274.08771	7.8
275.28256	26.8
276.91263	12.4
279.2337	30.8
281.47086	3.1
283.29309	49.6
285.17328	9.2
287.21451	30.9
289.14386	6.4
290.16666	2.0
291.32663	28.2
295.14029	22.2
296.09418	8.9
297.40491	27.0
301.18933	28.4
303.26193	23.0
304.82156	4.2
305.43024	11.2
306.53159	20.3
307.18408	35.5
309.15891	431.8
314.15884	6.1
315.18411	49.4
317.28619	27.0
319.03134	24.8
321.15421	14.9
323.13766	57.4
328.31607	28.7
329.28076	41.5
331.2724	2015.0
332.03287	86.5
333.26718	322.4
334.11676	3.8
335.46271	12.0
337.43805	7.5
339.28992	19.1
341.32367	3.7
343.25656	9.3
345.23318	47.4
346.21143	3.7
347.29861	258.8
348.07932	11.6
349.10358	25.1
353.02975	25.1
354.18826	9.6
355.13678	131.2
356.0202	11.8
357.17004	12.9
359.34778	25.2
361.14728	19.2
361.91733	8.7
363.42688	22.0
365.33978	24.6
373.23627	406.9
374.19287	15.5
375.2944	14.0
390.3714	313.1
391.27722	955.5
392.36786	92.1
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H3D
PEPMASS=391.288208
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -44.0223); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H3D
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H3D
SCANS=900
ADDUCT=[M+H]+
EXACTMASS=390.280908007813
FORMULA=N/A
SPLASH=splash10-001i-0029000000-5f8f1e38acfa9cdb73dc
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap Velos
IONIZATION=ESI
CHROMATOGRAPHY=LC
99.22536	3.2
140.24628	11.2
213.10324	10.0
255.21765	16.6
271.32166	4.4
285.16772	7.4
288.43256	8.6
290.08978	6.7
301.48962	3.8
309.50082	7.5
323.15567	12.5
329.28055	7.4
331.37836	141.8
347.28848	14.2
359.22382	14.9
373.54773	12.7
374.50427	4.2
375.17688	6.9
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H3E
PEPMASS=391.288208
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -44.0223; sirius atomic difference: -8C, -4H, 4N); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H3E
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H3E
SCANS=901
ADDUCT=[M+H]+
EXACTMASS=390.280908007813
FORMULA=N/A
SPLASH=splash10-0ac1-0029000000-46fe5c5d3654b7fc3bdd
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap Velos
IONIZATION=ESI
CHROMATOGRAPHY=LC
97.30117	2.4
116.25968	5.4
116.92766	2.7
126.98539	2.7
128.99655	4.8
144.07101	5.9
144.91388	3.7
146.80896	7.9
147.93484	6.6
159.05957	13.0
167.09	3.8
183.03088	7.9
191.34962	7.0
203.03937	9.9
219.3266	4.7
222.24487	3.8
225.26794	9.5
227.02374	47.4
231.19797	10.3
233.01764	6.4
236.03156	7.8
237.1796	12.1
240.91266	15.5
247.2934	22.1
247.93951	8.6
255.35324	12.5
261.9938	2.7
271.16858	4.3
275.13812	11.1
277.21011	19.4
279.11661	3.9
284.89258	11.8
289.49677	14.0
290.30624	10.7
291.38412	4.7
299.29468	5.9
305.18884	13.9
306.11191	9.9
307.13959	37.9
309.1416	187.2
309.86456	3.2
317.31558	9.7
318.32239	13.4
319.21646	5.2
321.66974	10.0
323.24823	85.5
323.99005	7.3
325.30051	5.7
328.20209	4.2
329.28134	8.4
331.29059	126.2
333.24017	63.9
335.36673	7.9
345.09955	23.6
345.70135	7.6
347.29984	115.2
348.29425	33.0
349.18008	19.8
350.05304	3.5
351.35315	5.1
354.13269	2.3
355.27264	6.1
357.33328	20.7
359.39941	10.3
361.32162	10.4
364.0687	11.9
365.41721	5.4
373.31998	56.1
374.23114	20.2
391.44211	106.4
392.2988	7.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H3F
PEPMASS=391.288361
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -44.0221; sirius atomic difference: -8C, -4H, 4N); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H3F
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H3F
SCANS=902
ADDUCT=[M+H]+
EXACTMASS=390.281060595703
FORMULA=N/A
SPLASH=splash10-001l-0129000000-2ab5022eef982c52307e
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap Velos
IONIZATION=ESI
CHROMATOGRAPHY=LC
87.14628	24.1
88.22592	6.4
97.17591	25.9
99.39894	8.8
111.12868	11.4
113.14162	13.7
115.10585	3.4
117.10799	3.1
119.23225	5.1
123.0998	28.5
125.21121	7.7
127.0697	7.4
129.11172	20.3
137.11472	21.9
139.1748	15.4
145.48347	26.2
147.28964	2.1
149.12866	5.5
151.05136	2.9
153.17517	27.5
159.19763	17.6
161.12286	3.0
165.40379	5.8
167.01749	11.5
169.37	14.2
171.55862	12.8
173.3847	2.4
178.35419	10.5
185.17459	34.8
187.26746	4.3
188.19391	5.8
189.35661	19.0
193.26117	15.0
201.29272	30.8
203.17422	7.9
206.17398	22.3
209.23471	19.9
211.20984	15.5
213.22964	7.0
215.29733	18.0
217.11752	36.7
219.16107	3.5
229.5636	16.9
231.86298	7.5
233.42831	5.4
237.19574	11.6
239.18222	12.7
241.1781	14.4
243.25067	31.8
245.27127	3.0
247.15329	22.0
249.21036	2.8
251.52417	17.1
253.19357	6.8
254.32742	3.7
255.41061	56.4
257.19409	18.9
259.19876	27.5
261.25839	75.9
263.18433	14.6
265.35629	2.7
269.25244	11.2
271.27557	14.3
273.2796	15.3
274.12387	4.7
275.31122	14.3
277.26352	20.9
279.10007	11.0
281.32425	14.2
287.23547	39.3
289.30493	62.6
293.14462	9.6
297.50327	13.8
301.21533	22.0
303.16168	67.1
305.05096	10.9
309.13751	53.8
309.98346	5.6
313.202	6.7
315.43756	5.4
317.27161	25.3
319.30276	5.5
323.76608	11.4
325.36755	2.9
329.27744	46.5
331.33658	557.2
333.20172	301.1
334.13184	6.0
339.3009	16.8
341.35815	4.4
343.25159	3.1
345.21072	6.8
347.28735	191.0
353.28732	20.1
355.32816	25.8
357.4259	34.6
358.31665	9.1
359.4386	27.2
361.23065	18.8
363.44489	13.9
364.39642	11.3
365.26547	3.2
373.28387	425.0
374.31671	5.3
375.49344	11.2
382.24332	9.6
389.80145	5.7
390.50696	120.9
391.37918	585.6
392.51657	42.8
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H3G
PEPMASS=391.288361
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -44.0221; sirius atomic difference: -8C, -4H, 4N); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H3G
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H3G
SCANS=903
ADDUCT=[M+H]+
EXACTMASS=390.281060595703
FORMULA=N/A
SPLASH=splash10-001l-0019000000-1d24bb13979e2a9f1be3
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap Velos
IONIZATION=ESI
CHROMATOGRAPHY=LC
98.81337	6.3
99.70806	3.2
111.25659	2.7
113.13026	12.6
119.13148	11.8
127.12469	10.5
129.16385	37.5
130.92007	5.3
137.16727	9.9
145.2309	21.6
151.00801	3.8
153.32785	4.4
157.16902	15.6
159.1402	13.5
171.19742	3.5
173.3018	8.0
177.01134	12.6
181.33577	7.5
183.24567	11.0
185.05597	35.1
187.23753	14.6
189.1958	9.6
202.26138	15.9
203.13989	15.2
204.25607	6.0
207.3335	4.6
213.24115	8.5
215.01501	10.4
217.21591	9.3
219.18845	8.3
223.08008	15.9
225.20694	18.5
227.08841	11.9
231.22495	6.7
241.34665	25.0
243.20941	25.1
245.18744	4.7
247.16483	14.0
249.34848	4.5
251.16986	3.8
251.93555	4.8
255.34525	11.3
256.43701	3.4
259.19687	21.9
260.25058	17.4
261.23294	29.0
263.29016	11.1
269.30673	6.5
271.6619	5.3
275.27087	7.4
277.20081	28.8
279.15927	6.4
284.42023	8.2
285.42401	20.2
287.17868	27.4
291.11752	2.5
293.08914	16.2
294.00027	4.9
297.31525	53.2
301.38681	22.6
303.39511	9.7
306.1272	6.8
309.20401	61.3
313.26846	2.9
315.43491	4.4
317.01599	38.3
319.28769	4.6
323.62387	10.6
329.27872	22.0
331.36053	582.5
333.27289	281.8
339.35977	3.0
345.24023	22.2
347.29242	220.2
348.18887	47.6
348.79807	6.1
349.41699	14.8
350.09769	3.6
353.22278	10.6
354.02469	11.8
355.29861	45.2
356.09845	3.5
357.31274	18.6
359.96259	3.2
363.2489	11.2
369.17645	8.8
373.1745	220.1
374.08151	59.9
376.94254	21.0
390.52686	94.9
391.43512	395.4
392.27725	31.1
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H3H
PEPMASS=391.288391
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -44.0221; sirius atomic difference: -8C, -4H, 4N); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H3H
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H3H
SCANS=904
ADDUCT=[M+H]+
EXACTMASS=390.281091113281
FORMULA=N/A
SPLASH=splash10-00ed-0029000000-83541ea39b6b899caf5f
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap Velos
IONIZATION=ESI
CHROMATOGRAPHY=LC
107.49101	2.9
110.07259	3.3
111.17812	5.4
123.9958	3.0
125.18924	3.5
139.09567	6.5
140.21823	5.3
147.01144	5.5
153.09825	8.9
164.01189	4.3
169.095	4.8
171.07996	11.7
177.02722	3.1
178.21716	6.5
180.075	3.7
181.13289	11.8
190.12651	6.8
193.16196	3.5
194.06351	16.1
199.25601	15.8
200.92551	3.9
208.8042	11.6
213.14307	31.4
220.0993	9.8
221.01559	3.9
223.27612	3.4
227.08057	18.8
231.47974	5.9
233.22043	3.2
235.17773	6.1
238.06754	6.9
241.09018	8.3
241.98154	2.9
243.23315	13.7
246.10571	6.7
247.15015	22.0
248.25812	6.2
249.06308	23.5
249.93076	14.9
253.19141	11.2
255.42361	56.8
256.23697	8.7
257.38626	4.0
258.17023	10.4
259.10669	4.9
264.19617	9.9
265.17154	4.8
267.24869	9.6
268.01263	4.9
269.50491	18.5
274.25229	4.2
275.13309	33.1
276.16043	4.1
276.9614	27.6
279.1091	12.2
280.15192	5.7
281.22543	24.4
282.26785	7.3
283.27478	13.4
284.43927	4.7
289.26974	43.0
290.07309	2.9
293.10648	17.3
294.26205	18.7
294.96442	8.1
296.08566	19.9
297.22681	7.2
299.07883	2.8
300.23203	4.1
301.17563	17.0
302.25125	8.7
303.28607	43.9
304.11844	3.9
304.93741	15.9
305.58023	18.4
306.48471	3.3
307.3497	4.8
308.2283	6.7
309.14203	70.4
310.19464	2.9
314.09818	4.2
315.10104	13.5
317.35684	21.5
318.33432	5.9
319.19409	9.8
320.27133	12.7
321.25943	16.7
323.24457	74.0
324.35992	4.0
325.4122	3.9
327.58444	7.0
328.23688	11.2
329.28729	21.4
330.28229	23.8
331.35052	243.5
332.1868	19.4
333.27496	66.0
334.36563	13.8
335.19656	22.4
345.64893	16.5
346.39658	57.4
347.28937	70.6
348.31229	62.9
349.1041	18.5
350.28897	12.0
351.48325	2.3
353.80859	14.1
355.39325	16.6
356.29138	3.9
357.42966	11.2
358.46976	3.0
359.89368	11.0
361.25302	16.9
362.31674	16.6
363.30826	41.7
364.22766	52.1
365.10947	5.8
370.22592	2.6
373.32324	239.0
374.18283	55.1
375.34018	19.7
377.75558	31.4
383.10376	10.5
390.48187	50.9
391.45773	149.1
392.47086	135.4
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H3I
PEPMASS=391.288422
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -44.0221; sirius atomic difference: -8C, -4H, 4N); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H3I
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H3I
SCANS=905
ADDUCT=[M+H]+
EXACTMASS=390.281121630859
FORMULA=N/A
SPLASH=splash10-001i-0029000000-95a6183a8d3c528c6d45
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap Velos
IONIZATION=ESI
CHROMATOGRAPHY=LC
123.26666	5.7
124.07999	6.0
130.45172	14.2
143.14105	15.8
147.2881	6.6
151.02625	6.3
152.09146	4.5
153.11578	6.5
155.20573	6.1
156.20648	7.4
162.98134	4.0
175.66458	15.8
178.27821	7.6
179.21231	11.9
181.02281	9.9
183.08575	20.9
189.19427	2.4
190.30008	8.9
194.20651	8.4
203.44217	3.8
205.37964	6.3
207.20612	5.3
211.48013	3.2
216.02698	10.3
217.07678	34.6
219.27914	3.5
222.26074	13.3
225.05444	18.5
231.23669	12.3
233.18085	8.9
235.18124	2.6
238.29471	7.2
241.04001	17.2
243.19196	4.2
245.09152	35.1
247.155	12.8
248.11227	3.6
249.15738	28.9
250.22083	10.7
252.23303	6.8
255.17654	3.9
257.00302	9.5
258.01544	2.8
259.23483	20.5
261.21933	4.3
262.34164	9.1
264.18839	8.7
266.14508	2.8
269.64682	12.8
271.21857	13.6
273.31738	25.5
274.05234	6.7
276.40829	6.0
279.59073	18.1
283.13257	23.3
284.30905	8.7
285.00464	9.9
286.13235	18.4
287.14667	3.4
288.07751	14.8
289.81827	31.9
292.18076	9.4
296.10349	19.1
299.44354	4.0
300.36801	6.1
301.27618	3.4
302.18097	6.8
303.21512	30.8
304.20239	13.1
305.36517	4.7
306.19305	12.3
307.26251	64.5
310.84195	10.6
313.80872	14.8
315.259	43.4
317.30121	12.8
317.91724	4.5
319.30838	27.9
320.40372	15.7
321.41995	27.8
327.24313	24.9
329.28506	15.7
331.38336	508.7
332.31247	26.4
333.22577	117.4
334.12823	50.9
335.20657	13.4
337.31424	8.1
343.12091	17.0
345.36276	5.9
346.24878	14.2
347.29788	100.4
348.15778	26.5
349.29471	13.8
350.25717	10.7
355.14331	38.6
357.47183	6.6
360.13193	4.0
361.30093	27.3
362.17355	8.5
363.06918	12.0
364.20618	87.0
369.77585	18.6
373.30014	260.0
374.02164	12.6
375.13712	20.7
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H3J
PEPMASS=391.288422
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -44.0221; sirius atomic difference: -8C, -4H, 4N); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H3J
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H3J
SCANS=906
ADDUCT=[M+H]+
EXACTMASS=390.281121630859
FORMULA=N/A
SPLASH=splash10-001i-0029000000-3fa69cc83c65b57b283e
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap Velos
IONIZATION=ESI
CHROMATOGRAPHY=LC
87.02432	3.7
97.45119	3.2
99.11852	39.7
110.93738	3.7
121.0382	6.5
127.06564	7.6
129.2005	6.7
131.11871	3.5
139.19717	4.1
159.43716	7.4
163.11859	8.5
165.25276	8.8
169.13528	15.1
171.1958	7.0
176.24742	2.8
181.3259	2.5
185.23257	4.8
189.23169	11.9
199.10721	9.8
201.22916	3.4
202.10101	11.0
203.25327	23.7
209.35791	10.0
217.18234	46.9
221.44144	18.0
229.24625	2.1
235.26337	17.6
237.25348	14.5
241.28143	13.3
243.27753	9.4
244.302	8.4
245.28641	5.6
247.31635	12.5
255.48984	12.6
259.21606	19.8
261.31403	39.7
263.05884	7.4
267.23434	3.9
273.12469	20.2
275.2359	14.5
277.2807	7.8
287.54239	6.2
289.39258	7.0
297.34482	12.0
301.27573	44.1
306.95688	5.5
308.01303	5.2
309.22266	22.3
317.24731	30.4
318.71719	5.9
320.3046	5.7
323.09357	4.2
329.2865	33.2
331.36029	751.1
332.24713	13.7
333.27475	199.4
345.39334	8.5
346.35434	12.9
347.29062	57.9
349.51865	10.1
355.36365	23.9
357.39258	11.0
359.36285	9.0
372.62781	4.4
373.41525	208.9
390.42444	15.3
391.5264	20.7
392.47058	5.5
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H3K
PEPMASS=391.288452
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -44.022; sirius atomic difference: -8C, -4H, 4N); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H3K
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H3K
SCANS=907
ADDUCT=[M+H]+
EXACTMASS=390.281152148438
FORMULA=N/A
SPLASH=splash10-001l-0019000000-60ce7b9593a054809786
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap Velos
IONIZATION=ESI
CHROMATOGRAPHY=LC
87.23947	7.8
94.99293	2.5
99.18699	8.1
113.13126	10.9
123.22021	5.7
125.3439	3.5
127.53426	6.4
129.19043	3.1
136.11337	5.1
137.20905	8.8
143.15303	6.5
145.18875	22.1
146.08896	7.2
153.177	20.3
158.85794	3.2
161.34268	6.1
163.32092	4.4
169.26727	13.7
185.24057	24.6
187.23082	7.3
195.23492	4.6
199.31137	9.8
201.12177	15.4
202.26953	3.8
203.10638	3.3
209.22159	9.1
213.35721	2.5
215.09567	26.5
215.9931	17.2
217.10452	59.4
221.129	3.7
227.37814	5.4
232.04611	8.0
239.16583	7.4
243.1709	22.0
245.28052	18.3
246.99127	12.0
249.31625	5.8
253.13062	10.1
255.42319	6.5
259.19785	32.4
261.21918	47.0
263.2186	7.4
265.26779	10.5
269.25507	3.5
273.2887	25.3
277.13626	11.8
279.53922	11.4
283.37234	39.3
287.39581	11.0
289.29669	28.4
291.01755	6.9
293.16748	6.8
295.25592	9.4
297.45078	22.1
301.27133	17.3
303.25424	8.6
305.04358	9.1
306.65756	8.5
307.33026	6.9
309.15939	248.7
309.77917	2.5
311.39575	7.0
313.63483	2.6
315.29916	15.6
317.42236	21.8
319.36819	22.5
320.35562	3.9
323.0715	44.5
327.51047	8.3
329.28088	20.8
331.33331	846.9
333.29642	249.1
334.18158	15.8
335.28513	3.7
345.17096	24.0
346.42444	10.1
347.29691	150.8
347.89697	16.1
348.98218	2.3
353.457	9.4
355.25061	101.7
357.31396	8.2
359.38736	4.5
360.25851	2.8
363.13843	13.2
363.74542	17.2
364.96143	3.5
373.40601	165.9
374.08182	6.4
375.36792	4.3
377.57098	11.0
390.44495	112.8
391.39575	500.3
392.29483	49.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H3L
PEPMASS=391.288422
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -44.0221; sirius atomic difference: -8C, -4H, 4N); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H3L
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H3L
SCANS=908
ADDUCT=[M+H]+
EXACTMASS=390.281121630859
FORMULA=N/A
SPLASH=splash10-001i-0029000000-8e382add2366f01653a9
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap Velos
IONIZATION=ESI
CHROMATOGRAPHY=LC
87.13107	7.9
95.01815	4.1
97.1734	9.7
99.18411	24.0
111.12119	7.0
113.04891	14.9
125.00837	6.3
127.10263	40.8
128.18704	4.0
129.11391	6.1
135.16602	14.2
139.19247	14.9
143.0797	2.8
143.93034	3.3
145.08484	42.3
147.35963	4.4
149.13461	2.7
151.08321	8.7
155.17514	5.6
159.09271	3.9
161.09602	11.7
165.36458	4.0
169.12173	5.3
175.09778	3.4
183.20036	7.8
185.16196	49.5
187.13957	10.7
193.32538	4.9
195.00787	8.4
197.28171	7.9
198.97153	3.5
200.98788	31.3
203.21832	24.7
206.9097	13.8
211.46088	7.6
215.01532	11.5
215.6171	11.5
217.1843	35.3
218.03629	16.0
219.00735	5.4
223.11145	25.7
227.07507	21.8
229.07803	23.2
231.23984	15.0
233.32782	2.1
234.10236	6.5
235.11356	8.0
241.28842	9.0
243.06671	31.9
243.94495	9.7
245.08969	23.5
247.26956	4.2
250.86563	3.7
255.42252	30.7
259.17078	28.8
260.1218	4.3
261.17548	72.5
269.23514	2.2
271.40005	12.9
272.95102	24.5
275.16727	3.0
278.1507	2.7
280.11624	10.3
282.27448	3.6
283.26373	22.4
285.2236	8.8
287.28366	31.1
289.11566	13.1
295.06229	2.5
296.08459	7.5
297.36798	4.1
299.24057	42.1
301.18445	11.9
303.09543	88.3
305.16794	31.8
307.12799	12.2
309.13553	63.9
311.22742	7.2
315.16779	24.5
316.34567	4.2
317.20245	36.4
319.1178	3.1
329.27762	21.3
330.35306	16.3
331.24072	773.9
332.03369	57.7
333.27209	421.7
333.98959	3.5
337.0368	4.4
343.4758	9.1
345.34714	11.5
347.29584	222.5
349.21387	48.0
353.33276	5.5
355.13242	42.0
357.32904	38.2
359.29791	17.2
361.28369	17.7
369.79816	42.5
373.22501	286.4
374.16714	33.9
390.35519	74.9
391.38513	329.8
392.36942	8.5
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H3M
PEPMASS=391.288452
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -44.022); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H3M
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H3M
SCANS=909
ADDUCT=[M+H]+
EXACTMASS=390.281152148438
FORMULA=N/A
SPLASH=splash10-0006-1009000000-945bace674c05abb4ea8
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
55.18521	1769.7
56.09269	1800.7
61.14111	1447.0
64.10617	1783.1
70.90137	1859.3
72.35729	1583.9
74.11923	1536.4
74.66165	1575.7
75.44635	1644.1
80.96496	3365.3
88.69934	1823.3
96.95981	2958.4
136.8651	1667.9
188.01353	1894.7
209.50098	1895.3
265.14737	5469.3
323.13132	5782.4
323.16891	3652.3
323.20175	12442.5
324.33185	1886.0
329.2851	3733.1
331.11655	2256.0
331.13892	1914.4
347.29562	4068.0
362.29416	1998.2
391.12613	4131.9
391.15613	83124.9
391.2851	30873.2
391.32086	7843.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H3N
PEPMASS=391.288544
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -44.022; sirius atomic difference: -8C, -4H, 4N); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H3N
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H3N
SCANS=910
ADDUCT=[M+H]+
EXACTMASS=390.281243701172
FORMULA=N/A
SPLASH=splash10-001i-0129000000-73ca029ba73f86958c34
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap Velos
IONIZATION=ESI
CHROMATOGRAPHY=LC
95.11771	2.5
99.11547	17.1
103.06706	6.3
113.24918	18.2
114.20456	6.1
127.2551	3.0
130.17245	3.3
135.10121	3.6
139.62379	3.8
141.09946	12.9
143.1449	16.1
145.16959	25.5
147.1572	13.3
151.21045	6.5
152.93283	5.2
155.22766	3.3
156.94046	7.6
167.13377	6.0
169.24142	12.5
171.186	4.1
172.04062	4.0
183.24524	9.1
185.27545	40.3
189.15964	8.7
190.90657	5.0
199.28989	17.2
201.12421	54.1
203.05984	19.9
205.08707	2.4
213.17145	3.2
217.13303	8.2
219.07977	18.2
227.20282	7.3
229.25238	16.4
231.27676	3.4
233.07605	16.0
234.11823	4.4
235.29898	4.4
237.25256	10.7
241.16937	24.6
245.19275	5.6
246.99362	18.4
248.98849	6.4
253.18271	3.1
255.36307	3.4
258.22681	4.9
259.26715	22.5
260.27011	2.4
261.13806	46.0
273.13629	5.5
275.20612	4.3
277.25815	12.7
280.06772	3.7
283.22476	12.3
287.21033	22.6
289.18036	7.7
295.05923	20.2
297.17526	18.1
299.3309	4.0
301.16455	9.7
303.23941	36.5
304.1459	6.8
305.18533	6.1
307.16711	4.5
309.07846	50.5
309.82446	4.4
310.7319	3.7
313.22009	4.1
317.18271	24.3
318.96048	7.8
323.31628	30.1
325.3241	9.3
329.28922	37.8
331.27728	492.9
333.15024	254.2
337.12646	5.9
339.3728	6.8
344.42331	8.9
346.2449	8.5
347.2897	201.8
348.22705	19.7
349.14935	27.5
353.23288	13.1
355.25046	72.5
357.24063	37.1
358.54114	6.4
359.30801	5.1
360.9975	5.4
363.1348	21.5
373.34821	238.5
374.23318	11.0
390.3873	22.7
391.34311	156.7
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H3O
PEPMASS=391.288574
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -44.0219; sirius atomic difference: -8C, -4H, 4N); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H3O
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H3O
SCANS=911
ADDUCT=[M+H]+
EXACTMASS=390.28127421875
FORMULA=N/A
SPLASH=splash10-001i-0029000000-b09c5f79a017990f5bbb
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap Velos
IONIZATION=ESI
CHROMATOGRAPHY=LC
92.99724	5.7
95.16849	1.9
97.28528	7.0
99.22598	31.7
103.24235	3.6
111.13567	17.8
113.28429	11.6
115.19071	3.1
116.99521	7.4
119.31821	9.8
123.10533	3.5
125.08064	5.1
127.12572	23.0
128.14337	2.9
129.05209	11.1
131.25313	6.9
139.34122	6.7
143.03745	5.7
145.14084	25.0
153.13516	6.3
155.09241	4.4
157.17386	6.0
161.16727	6.6
167.03943	11.7
169.08194	5.5
183.08792	4.6
185.10704	36.7
187.2052	18.9
189.31218	5.1
199.20123	13.8
200.1337	5.5
201.33054	4.9
203.13013	42.7
211.07724	5.6
215.19324	11.7
216.87903	14.0
219.14212	9.3
225.21588	1.9
227.10269	3.1
229.17694	9.6
231.16672	8.2
232.40848	6.8
237.42245	4.6
239.32239	10.0
243.10825	31.6
245.18472	4.4
247.12256	7.7
249.56369	9.0
250.24979	8.3
253.17212	15.5
255.08267	22.0
256.21078	6.0
257.02118	16.0
259.33139	52.7
260.10864	12.0
261.2034	89.4
263.4425	4.5
265.14691	3.2
268.31625	8.7
269.01471	6.7
271.21542	28.6
275.31616	47.5
277.20456	31.8
278.06989	11.6
279.40939	13.6
280.10123	2.4
281.1792	2.3
282.22491	2.7
283.22604	6.5
284.34637	12.7
285.29987	10.2
287.16156	31.0
292.17142	9.6
293.26111	8.9
295.19104	5.4
299.26157	4.9
301.44489	49.2
303.16214	59.1
304.99997	10.3
305.78168	3.0
307.23752	9.0
309.22897	94.7
311.47565	17.1
313.11868	15.3
315.17343	11.2
317.13455	31.7
319.32162	9.7
321.27634	10.7
323.08603	4.9
325.46997	11.7
327.07474	11.8
329.28232	34.8
331.29297	645.3
332.03137	10.0
333.23688	291.2
335.20557	9.7
337.39438	27.4
341.11908	10.5
343.22375	51.4
344.05862	3.7
345.37479	34.3
347.30029	172.8
348.33655	19.5
349.14008	14.1
351.25153	7.0
353.19061	13.1
353.9783	5.3
355.37827	78.5
356.09146	4.5
357.34845	44.3
359.22836	10.0
363.43811	11.0
365.26443	6.4
373.26849	378.0
374.22931	12.6
375.20547	9.3
376.34683	4.1
382.35025	5.0
390.41019	54.4
391.39459	213.5
392.35818	16.7
392.98364	13.1
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H3P
PEPMASS=391.288544
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -44.022; sirius atomic difference: -2C, -4H, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H3P
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H3P
SCANS=912
ADDUCT=[M+H]+
EXACTMASS=390.281243701172
FORMULA=N/A
SPLASH=splash10-00ea-0029000000-9f55b734fb23c9d68f51
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap Velos
IONIZATION=ESI
CHROMATOGRAPHY=LC
87.14242	3.4
110.05565	4.9
112.31003	5.3
124.9856	8.0
126.87912	10.8
131.16121	5.3
133.06619	11.7
141.11217	5.7
142.07443	4.1
146.12456	9.1
146.92288	9.8
149.11511	2.6
159.09627	8.6
159.99301	6.8
164.05292	3.5
165.25832	8.2
168.1553	6.2
169.01208	13.3
173.39868	2.2
175.07352	5.3
176.37155	2.9
177.13565	6.5
178.49298	5.1
181.13715	8.6
185.46376	2.0
187.07155	5.2
188.03436	2.9
190.17621	7.1
191.16718	6.0
194.03452	3.4
197.13092	4.2
199.09293	3.4
203.02316	9.7
209.3667	6.0
210.03568	2.6
212.15863	11.3
213.63184	13.2
217.01773	8.2
220.12573	7.8
225.02881	19.5
226.96649	20.9
228.13895	2.2
231.09326	10.0
234.14078	4.2
235.49014	12.7
237.172	14.5
241.13135	31.8
242.97879	9.1
244.87537	7.5
246.09927	7.1
249.21707	8.3
250.48395	5.2
251.22528	14.7
252.0321	6.2
255.289	5.2
256.38928	11.9
258.42343	10.8
259.24173	18.3
260.20786	27.2
261.1694	3.6
262.2756	6.5
263.2562	4.2
266.33829	12.7
270.8667	9.0
272.78064	12.9
273.40225	4.2
274.08911	5.1
276.26099	14.3
277.29773	27.7
283.53415	16.1
287.08014	26.3
288.24899	15.8
289.20294	41.9
291.02145	49.8
294.08408	4.5
295.11279	12.6
297.29193	15.2
298.26633	12.5
301.19873	8.1
302.22134	8.4
303.29477	11.6
304.2934	20.4
305.11914	14.8
306.27881	14.5
307.38306	32.0
309.24545	153.9
310.02521	30.4
311.23434	5.4
313.30475	8.2
315.17572	21.7
317.2785	4.1
318.00778	16.2
320.17426	14.6
321.15106	9.4
322.33746	24.7
323.22461	60.0
323.9502	17.6
328.22534	4.8
329.2865	24.4
330.37384	25.1
331.35999	134.4
332.18579	6.2
333.31143	124.6
334.09644	17.3
335.41089	7.1
345.26901	7.8
346.16669	30.3
347.29462	154.2
348.26672	62.4
349.17892	40.2
350.11307	40.3
351.57062	3.7
353.36224	12.8
354.79086	28.2
355.47168	7.1
357.5144	4.1
359.202	17.1
361.36536	29.5
363.31735	33.2
364.28815	67.3
365.38397	7.4
373.3486	233.7
374.40198	66.1
390.63989	59.7
391.42957	135.2
392.2998	30.4
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H3Q
PEPMASS=391.288596
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -44.0219; sirius atomic difference: -2C, -4H, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H3Q
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H3Q
SCANS=913
ADDUCT=[M+H]+
EXACTMASS=390.28129570283903
FORMULA=N/A
SPLASH=splash10-0006-1029000000-2e0786f8c9d1f52ab51f
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
57.5439	1500.6
58.69249	1840.3
59.01336	1856.2
63.11992	1942.0
63.69098	1850.3
70.75448	1613.4
71.20256	1661.8
86.61382	1842.3
96.96029	3086.9
120.5725	1725.3
124.01763	1731.6
150.18958	1740.1
155.61594	1696.5
212.00702	2635.7
212.79305	1899.2
233.00604	1852.6
233.85548	1931.3
265.13354	2738.0
265.14743	13664.0
279.33853	1724.5
323.13284	5253.3
323.16904	10275.9
323.20184	4158.1
323.25934	4680.0
329.28601	2398.6
334.50165	1804.4
340.45667	1947.8
347.29605	4804.2
391.12473	2502.8
391.15613	27786.5
391.18115	2400.7
391.28586	24005.1
391.32132	5369.3
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H3R
PEPMASS=391.288605
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -44.0219; sirius atomic difference: -8C, -4H, 4N); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H3R
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H3R
SCANS=914
ADDUCT=[M+H]+
EXACTMASS=390.281304736328
FORMULA=N/A
SPLASH=splash10-001i-0129000000-df856f8f3e64273b6120
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap Velos
IONIZATION=ESI
CHROMATOGRAPHY=LC
97.32787	8.5
99.15483	13.6
101.12425	8.0
103.5989	11.2
105.16628	4.8
109.17632	7.6
111.20202	11.3
113.16914	3.5
114.11071	18.1
116.96488	2.7
119.06194	11.1
127.23865	3.7
129.13406	22.7
137.00891	3.9
141.99387	6.3
143.65952	7.4
145.17221	6.8
155.30403	4.3
159.34064	5.3
165.05258	7.1
169.33524	4.5
173.14325	6.0
177.04326	5.7
179.05099	5.4
183.09776	17.2
185.25586	43.0
187.00452	19.4
189.25797	4.1
191.12825	18.2
193.16882	24.6
199.26877	9.1
201.36765	10.7
203.20505	27.2
209.16132	7.3
210.93896	2.7
215.57895	5.3
217.12155	14.8
219.28308	38.0
221.15298	2.9
223.577	11.9
231.3602	14.5
233.4213	12.2
235.41602	10.9
239.4476	9.6
241.32693	10.9
243.15659	11.3
244.00107	12.4
245.38251	6.8
247.13962	17.2
253.11731	16.4
255.30234	25.8
259.14236	14.8
261.07864	75.1
270.23361	4.4
271.19864	23.5
273.09595	16.2
275.30792	14.4
276.285	2.8
277.08762	25.5
279.26883	9.3
283.26187	4.1
285.25562	4.2
287.44943	28.9
288.15427	4.7
289.21075	39.9
291.19037	3.6
293.20108	11.4
297.19583	22.3
299.15317	28.1
301.14639	15.6
303.13077	39.5
305.43048	13.1
306.30847	12.5
308.19565	2.2
309.28754	30.1
313.32843	18.0
315.1821	6.5
317.26083	72.4
319.19968	33.7
319.87207	12.4
321.29477	13.4
323.17383	3.5
329.28162	25.7
329.93326	12.3
331.26495	587.2
332.11139	13.0
333.3085	186.1
334.50095	10.0
337.19193	5.7
338.00034	2.9
343.36404	23.1
344.15131	5.4
345.35886	19.6
347.29202	136.6
348.26547	38.0
349.10025	21.3
351.26266	19.3
352.11932	9.5
355.25989	52.0
357.25867	25.2
357.87167	17.1
359.32748	27.1
361.27753	22.7
363.52841	14.0
369.87372	15.6
371.19128	17.6
373.36047	323.8
374.2226	17.4
390.38077	49.0
391.31442	155.5
392.43387	7.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H3S
PEPMASS=391.288635
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -44.0219; sirius atomic difference: -6C, 1Si); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H3S
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H3S
SCANS=915
ADDUCT=[M+H]+
EXACTMASS=390.2813352539061
FORMULA=N/A
SPLASH=splash10-001i-0129000000-217418dfdec45d239c7d
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap Velos
IONIZATION=ESI
CHROMATOGRAPHY=LC
85.13364	3.9
87.06561	2.8
97.23207	12.8
101.14624	10.6
113.06445	11.9
115.18452	16.5
116.08821	4.0
117.10422	5.6
123.18179	8.5
127.19114	5.1
128.15811	4.4
129.14658	2.6
137.14676	7.3
143.19751	23.6
145.18819	15.4
149.16602	6.4
153.19458	6.0
156.3067	5.1
157.04581	11.4
159.17789	6.8
161.0085	3.5
163.0816	2.5
165.14751	4.6
167.03122	11.0
169.29837	6.8
171.08313	14.1
173.14783	2.4
179.15073	8.9
185.16974	37.1
187.25812	16.3
189.11377	14.2
191.20398	12.0
192.92792	6.1
197.30359	11.1
199.42212	22.6
201.17795	42.7
203.4259	29.6
209.27576	3.2
212.93243	7.5
214.97269	7.7
217.11478	17.4
221.11035	12.4
226.26453	3.8
227.21753	15.0
229.17294	8.2
231.28333	8.5
235.23956	16.1
241.19412	3.8
243.26724	6.9
244.08395	10.3
245.22446	22.0
247.17758	4.8
251.34866	17.8
253.20374	27.7
257.17126	14.9
259.20651	18.4
261.13663	22.3
265.33215	4.2
272.00458	6.3
275.2962	37.8
277.34546	10.2
279.23074	7.1
287.34488	12.2
293.22241	15.6
297.14346	42.4
297.88434	3.0
299.10355	4.4
301.31049	20.7
303.29031	12.9
304.87009	3.8
305.93842	10.1
307.39349	3.2
309.32077	53.1
313.83551	23.8
315.34628	7.6
317.263	26.9
321.1868	9.5
329.28448	52.8
331.3175	748.4
332.04483	3.1
333.16141	236.0
334.02655	13.4
343.28165	3.4
345.26511	21.8
347.28833	136.9
348.46686	2.4
349.17633	5.6
351.35449	5.4
353.27335	13.4
355.22488	76.0
357.35126	56.7
363.52692	3.8
373.20508	225.7
373.81534	26.0
390.35754	75.0
391.41269	161.8
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H3T
PEPMASS=391.288635
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -44.0219; sirius atomic difference: -8C, -4H, 4N); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H3T
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H3T
SCANS=916
ADDUCT=[M+H]+
EXACTMASS=390.2813352539061
FORMULA=N/A
SPLASH=splash10-001l-0019000000-801a8e85fc249fd10e2f
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap Velos
IONIZATION=ESI
CHROMATOGRAPHY=LC
95.14999	14.1
102.07708	11.6
105.84432	4.3
111.10917	8.0
113.18587	43.9
115.10085	4.7
116.0383	5.6
116.97254	4.8
119.02367	3.1
121.13861	4.3
125.07309	2.0
127.10945	6.4
132.72308	3.4
137.19537	5.7
141.15237	13.0
143.10902	11.3
145.20648	10.7
155.13486	11.7
159.20825	10.8
160.20184	4.0
161.07613	3.6
163.07016	4.7
171.05043	4.8
173.16211	4.7
175.18008	9.2
176.05511	3.6
179.27615	3.2
181.08463	10.2
183.1665	16.0
185.13806	30.9
186.97348	3.9
188.97946	6.5
191.28946	7.3
192.95093	4.7
195.29208	5.5
199.33783	2.7
201.11197	21.8
203.12653	31.6
205.0011	4.5
211.18732	18.9
215.09268	5.6
217.06274	105.9
218.17191	2.8
219.27151	15.6
220.16763	2.0
220.83511	11.8
221.67282	5.9
223.17737	3.9
225.08179	12.3
227.11414	20.9
229.11377	18.0
232.03928	3.1
233.26376	10.7
237.07275	3.8
239.37152	6.3
243.1915	12.4
245.31009	7.7
249.1088	5.4
251.04214	27.5
253.33765	9.7
255.39157	6.9
257.41672	7.4
259.23682	11.0
260.14297	12.2
261.13654	57.1
261.81683	8.5
263.20306	9.9
265.44012	10.5
267.28299	8.3
269.39783	9.0
273.02267	4.0
275.22952	11.5
277.0715	20.8
279.32532	3.0
281.00909	7.9
283.34268	10.8
287.40268	11.5
289.14978	13.5
293.20316	15.9
297.38098	32.2
299.33182	3.7
301.30164	15.8
303.21429	13.2
304.36868	10.3
305.32373	28.4
307.25354	9.9
308.56158	19.4
309.18988	236.9
310.12177	11.5
313.3316	25.3
315.30368	7.7
317.11563	40.0
319.32831	9.8
320.23053	3.3
321.21753	6.7
323.0412	7.6
324.02396	8.2
325.18088	8.2
327.31088	5.4
329.29004	20.1
331.30194	753.1
333.23019	400.7
337.33572	8.2
343.46115	6.6
345.25601	10.4
346.31866	5.5
347.29269	164.4
348.01987	15.8
349.12381	33.1
353.44513	3.6
355.14514	43.2
357.40588	33.0
361.22891	8.9
363.22086	10.9
373.32254	298.4
374.47656	10.9
375.08945	10.1
390.4639	88.2
391.3046	628.8
392.41904	55.6
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H3U
PEPMASS=391.288605
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -44.0219); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H3U
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H3U
SCANS=917
ADDUCT=[M+H]+
EXACTMASS=390.281304736328
FORMULA=N/A
SPLASH=splash10-00ea-0029000000-3583a0fdfd247fc4cb7a
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap Velos
IONIZATION=ESI
CHROMATOGRAPHY=LC
98.24069	6.6
111.92885	8.0
125.08675	3.0
136.07971	8.0
137.12724	5.4
140.0766	12.9
142.05362	6.1
145.19168	12.1
149.05788	3.8
160.08957	9.3
167.14984	6.2
175.13422	4.1
178.16617	12.3
180.01237	7.8
181.18408	2.5
187.13684	14.4
189.10614	8.6
194.14096	4.3
196.18976	13.2
200.00021	8.1
204.89865	4.1
206.12875	3.3
209.93494	8.4
211.09641	2.4
215.16046	5.6
217.27982	5.5
221.24246	7.1
230.51407	4.6
231.26437	19.2
232.21008	5.6
233.12289	16.0
234.16074	5.2
235.10352	4.8
237.25684	9.4
239.17035	6.9
241.26813	11.6
245.12192	4.9
246.34821	9.2
247.06027	3.8
249.44302	9.8
250.15396	12.0
251.21304	9.5
252.16617	8.1
253.28827	8.6
254.32965	17.1
255.19138	9.7
256.33688	9.6
258.24988	5.4
259.1712	16.8
260.1387	2.1
261.14169	25.9
262.21173	17.5
271.31079	2.7
272.52252	11.2
273.31735	31.8
275.21698	4.4
277.42316	15.7
278.33151	9.6
279.3418	4.9
280.31406	3.6
281.22647	18.5
283.35211	18.5
284.375	7.3
285.25269	7.5
287.35309	8.0
289.22906	27.2
290.16248	28.3
291.18906	12.0
293.15176	12.9
295.15359	6.8
296.0957	26.7
297.3902	11.3
299.2034	12.0
301.32489	17.5
302.33466	8.2
303.3407	10.1
304.29355	30.2
305.33261	39.3
306.23727	21.8
307.30139	13.0
308.38138	5.2
309.28708	61.4
310.26157	21.0
313.28439	22.3
314.172	4.3
315.38611	28.9
317.28909	13.1
318.2579	20.4
319.3754	15.6
320.12122	14.8
323.31036	24.1
326.24362	14.2
328.31335	3.0
329.28638	30.2
330.42679	30.1
331.29956	149.5
332.06244	54.5
333.24515	98.1
334.21094	11.1
335.15738	22.8
337.38446	4.9
345.30502	22.6
346.38043	24.5
347.28882	199.4
348.20639	86.6
349.19589	23.1
350.25491	40.3
351.30649	5.0
352.40805	3.7
355.28867	15.9
357.33847	12.4
359.38013	7.5
360.33807	7.4
361.32639	6.7
362.33435	33.5
363.39288	41.9
364.28946	101.4
365.34009	9.5
373.31848	274.8
374.35541	42.6
375.58234	20.8
391.38071	82.6
392.38831	18.8
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H3V
PEPMASS=391.288788
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -44.0217; sirius atomic difference: -8C, -4H, 4N); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H3V
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H3V
SCANS=918
ADDUCT=[M+H]+
EXACTMASS=390.281487841797
FORMULA=N/A
SPLASH=splash10-001i-0129000000-8220672c95fb0f4efe9e
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap Velos
IONIZATION=ESI
CHROMATOGRAPHY=LC
102.08871	5.3
113.05994	19.4
119.15353	2.6
127.09867	14.4
129.01247	5.5
131.19269	2.9
133.16151	11.3
137.16409	7.9
143.08087	15.2
145.13873	31.8
147.04749	4.3
151.09451	9.8
153.25417	8.9
155.12625	35.0
159.17519	38.7
165.27406	6.9
169.26538	5.9
175.27592	8.7
181.12814	6.6
185.25616	24.3
187.0885	3.9
197.76474	5.3
201.09619	5.3
203.09552	8.4
207.26224	6.9
213.11462	10.2
214.01547	10.5
215.19247	13.5
217.06061	11.4
218.81238	6.0
223.76813	3.8
225.22629	18.7
227.20721	9.8
228.94376	6.3
231.21051	14.9
233.34879	23.3
235.29456	12.8
239.24503	5.8
241.20447	5.2
242.2627	7.9
243.03387	21.8
244.16779	11.1
247.26678	5.3
253.47864	13.4
255.11395	13.0
257.19058	16.5
259.17819	43.4
261.16351	74.2
269.23288	5.2
271.28726	20.4
273.09436	12.8
275.17978	7.0
279.11932	25.8
283.41599	7.8
285.16785	5.7
287.14777	17.3
289.30185	27.7
291.27686	13.6
293.18378	25.0
295.00403	30.8
297.12915	12.8
299.17923	6.0
301.52386	5.2
303.35791	11.8
305.41626	6.6
307.40894	12.0
308.9953	84.4
311.07129	4.2
315.4256	5.3
317.20557	46.1
319.4472	10.8
321.34445	4.2
322.94424	5.0
325.27222	3.6
327.13885	14.3
329.28302	47.7
330.33481	35.3
331.30301	591.4
333.18713	228.9
333.85175	6.5
337.05136	3.5
340.19131	12.0
345.29303	7.0
347.28815	188.4
348.27969	15.7
349.23813	25.2
353.15674	6.6
355.00403	16.0
357.24686	50.8
361.13062	14.2
365.60199	11.0
371.43726	3.3
373.31403	238.0
390.31076	37.9
391.45282	224.8
392.57498	4.8
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H3W
PEPMASS=391.288788
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -44.0217; sirius atomic difference: -3C, -4H, 2N, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H3W
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H3W
SCANS=919
ADDUCT=[M+H]+
EXACTMASS=390.281487841797
FORMULA=N/A
SPLASH=splash10-001i-0119000000-badbaf3f5bc20939e2bf
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap Velos
IONIZATION=ESI
CHROMATOGRAPHY=LC
83.14663	4.3
87.12078	16.0
95.2681	4.2
97.35156	21.7
99.27457	7.5
100.1767	8.6
101.21364	2.2
111.01427	5.0
113.10811	7.3
114.11531	3.9
115.09668	8.7
121.20903	15.6
123.08366	5.4
127.1503	5.6
128.99594	12.3
131.14862	4.8
137.1698	5.0
139.24515	15.1
143.12576	7.2
144.20885	17.5
145.08417	25.2
149.38063	4.1
151.20312	15.2
153.18658	5.5
157.05438	17.5
159.21826	24.7
163.33606	4.7
165.2466	15.1
171.12451	3.0
173.29172	8.5
175.05679	11.0
185.33827	14.5
187.42542	6.7
189.41357	7.5
193.12241	4.7
195.18802	6.2
197.02234	10.3
198.14783	5.2
199.27246	24.4
201.12949	14.6
203.13809	18.6
207.05695	7.6
209.24545	4.1
211.16418	12.9
215.00458	14.5
219.2128	4.6
227.22787	6.5
229.04047	8.1
231.19861	7.0
237.05786	3.8
238.71851	20.5
240.82657	13.3
243.20578	4.7
247.18152	11.7
251.08966	8.8
257.23062	5.0
259.2854	11.4
261.22568	51.1
265.21738	8.0
271.12555	11.8
275.04129	12.2
279.26108	4.5
283.32431	13.7
285.15112	12.6
289.19928	43.6
293.00681	9.3
294.05328	3.4
297.1387	12.0
299.18829	13.6
301.53809	5.2
303.20959	19.8
305.14508	6.9
306.19888	8.1
308.97693	51.7
311.21289	10.5
313.22885	13.3
315.23514	8.1
317.27939	11.6
318.29706	4.4
319.44211	3.3
323.30136	15.6
327.2363	5.8
329.28857	14.6
330.39642	10.0
331.27856	703.0
331.95276	6.3
333.22092	191.3
335.43427	7.4
337.51663	4.2
341.2999	7.0
343.3559	8.5
345.23502	5.8
347.28946	193.7
348.21216	3.3
349.34048	25.3
353.08163	10.1
354.10532	5.7
355.24399	54.3
357.3165	16.8
359.55954	20.5
361.35843	13.1
370.01904	10.2
373.18417	207.2
373.86844	6.8
375.91788	24.8
391.30042	284.8
392.3096	28.5
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H3X
PEPMASS=391.288727
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -44.0218); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H3X
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H3X
SCANS=920
ADDUCT=[M+H]+
EXACTMASS=390.281426806641
FORMULA=N/A
SPLASH=splash10-0002-0009000000-37ff3f435e3b8d509c84
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap Velos
IONIZATION=ESI
CHROMATOGRAPHY=LC
82.60035	3.5
223.27338	3.7
259.02902	3.6
278.47745	5.1
279.26941	7.5
309.08377	71.0
311.51822	17.0
319.3678	6.7
329.28964	44.3
330.39767	25.8
331.31317	380.3
332.14319	7.9
333.28241	3.9
335.23013	16.1
345.28479	6.8
347.29825	1396.1
348.32825	15.0
355.33203	52.6
372.44287	4.5
373.28476	87.7
374.58023	61.9
390.34637	13.3
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H3Y
PEPMASS=391.288727
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -44.0218; sirius atomic difference: -8C, -4H, 4N); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H3Y
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H3Y
SCANS=921
ADDUCT=[M+H]+
EXACTMASS=390.281426806641
FORMULA=N/A
SPLASH=splash10-001i-0119000000-cce217cd55e186a6887e
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap Velos
IONIZATION=ESI
CHROMATOGRAPHY=LC
99.04327	4.9
113.13776	14.4
115.24304	9.3
125.07031	4.3
127.04842	18.2
129.12653	8.9
131.02411	9.5
135.11789	9.0
137.03922	5.5
142.97932	9.4
153.09738	19.9
155.00305	17.2
161.17426	8.6
169.30115	17.0
171.44391	3.7
179.07123	4.0
180.21765	31.3
183.09061	16.1
184.40009	6.3
185.1655	52.7
199.11905	3.4
200.16016	7.7
201.1311	28.7
203.03912	18.5
213.21964	6.6
215.11987	4.9
217.17157	3.5
218.36984	9.7
224.11746	9.3
225.24316	7.2
227.29996	7.1
229.07599	9.3
237.1871	3.0
241.21939	2.7
243.33121	21.8
245.18469	26.6
259.6261	4.1
261.40878	37.5
263.18701	6.9
267.33389	5.3
271.30515	5.4
272.38095	3.7
273.15326	7.4
275.12555	14.0
279.15143	3.5
280.14774	3.5
285.2724	4.9
287.30737	18.3
289.1922	13.5
291.12308	7.4
293.00833	9.4
297.01041	7.1
301.27274	16.2
303.53201	21.7
305.45319	4.2
306.20355	4.3
307.34607	13.4
309.16263	49.1
311.4137	16.9
313.4234	17.3
317.29111	22.5
319.22278	5.8
320.25082	5.1
323.48087	16.7
329.28149	25.9
331.45276	643.4
333.28162	113.1
337.3403	8.7
345.18597	4.3
347.29016	206.8
348.1124	8.4
349.44244	13.3
353.25864	7.6
355.36279	63.0
357.38434	16.6
361.48828	8.0
363.13492	3.6
373.33859	153.8
374.41864	8.0
378.35324	3.7
390.28732	7.5
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H3Z
PEPMASS=391.28891
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -44.0216; sirius atomic difference: -8C, -4H, 4N); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H3Z
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H3Z
SCANS=922
ADDUCT=[M+H]+
EXACTMASS=390.281609912109
FORMULA=N/A
SPLASH=splash10-001i-0129000000-f47df2881ae941131426
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap Velos
IONIZATION=ESI
CHROMATOGRAPHY=LC
87.13737	10.1
88.10053	4.1
97.15175	5.7
99.07584	11.7
101.08714	6.0
102.17545	4.0
111.10712	19.6
113.13943	27.5
115.12505	3.2
129.16531	13.7
134.0555	5.1
135.08556	16.6
136.93971	13.1
141.11334	13.3
143.08505	19.2
145.17184	21.0
146.08856	3.6
147.31247	5.8
155.30475	1.8
159.08748	5.3
160.18826	3.3
161.42332	11.5
165.1626	2.6
185.16888	23.7
187.10437	31.4
192.00385	11.0
199.18533	13.0
201.04123	28.6
203.11563	13.9
215.25156	22.1
217.10568	18.5
229.02579	14.6
231.17896	17.0
233.32507	7.6
234.6235	11.4
239.58551	9.2
245.23285	14.0
247.31671	8.9
251.37576	3.8
253.28006	8.7
255.23807	19.1
257.18896	10.6
259.31891	38.3
261.2471	57.1
269.47131	6.9
273.20264	32.1
276.9837	7.8
280.10223	4.6
281.24237	6.3
285.23816	5.5
287.26108	10.4
289.20093	39.8
295.29684	20.8
297.25742	44.5
299.78479	13.1
301.26889	16.5
303.09058	6.4
305.20749	7.0
309.17627	16.4
313.34891	8.5
315.27097	13.2
317.24475	6.1
319.37003	15.4
323.0705	16.7
325.32166	4.3
329.28076	19.0
330.15726	7.8
331.32773	686.9
333.21063	182.3
334.07837	4.4
343.63913	5.2
346.34012	7.1
347.29517	184.6
348.11179	25.5
349.3782	31.3
353.30179	17.5
355.20312	91.2
357.22247	26.4
360.61124	10.7
361.28339	9.0
363.27066	6.3
372.29562	10.8
373.35294	271.1
376.16205	13.4
391.42831	74.5
392.20663	9.6
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H40
PEPMASS=391.28894
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -44.0216); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H40
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H40
SCANS=923
ADDUCT=[M+H]+
EXACTMASS=390.281640429688
FORMULA=N/A
SPLASH=splash10-001l-0029000000-561fefefa2c79dd2aafc
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap Velos
IONIZATION=ESI
CHROMATOGRAPHY=LC
83.07259	5.1
89.02852	8.7
108.96874	3.0
112.18871	3.6
113.08423	4.6
126.95985	6.0
135.09708	4.0
153.15654	3.3
166.0264	4.3
167.10153	16.6
168.20297	7.3
170.44026	6.7
172.21819	2.2
190.20447	13.1
194.20859	2.2
195.17566	4.7
196.33359	4.2
197.06232	5.5
199.21851	6.3
202.32449	2.7
212.13907	4.0
214.10461	4.3
216.46194	2.7
226.4342	9.1
227.13501	16.4
228.17789	9.2
230.21652	5.6
233.05954	5.3
235.15564	5.0
236.15082	24.6
237.26184	8.2
241.06058	7.0
245.08334	25.3
247.20477	4.1
248.18036	15.3
249.15063	4.2
250.21933	3.1
251.10703	7.7
255.27182	23.9
256.43185	7.8
258.83347	18.0
260.27353	4.2
261.23706	16.7
264.26953	4.8
265.172	11.3
269.38541	8.0
271.20154	15.9
272.18213	6.6
273.07217	10.6
275.27542	12.4
278.20984	11.0
280.15878	16.4
280.93719	10.5
285.32071	2.5
286.19662	11.2
287.28033	5.9
288.10577	6.9
289.13229	38.5
290.17551	19.1
291.24017	20.5
292.26443	8.2
293.20822	15.1
296.05682	2.3
302.29736	3.9
303.26517	10.3
304.20432	41.4
305.06903	6.1
308.26025	4.6
309.29565	24.2
310.09531	14.4
311.04349	9.3
317.2587	9.1
318.24619	10.9
319.69623	17.2
321.24945	17.4
322.51785	4.7
323.36728	19.1
326.18832	7.7
328.20181	21.2
329.28442	20.2
330.05612	37.0
331.32114	311.9
332.19308	26.9
333.31137	151.3
334.13934	14.1
335.38806	34.4
336.36044	4.1
337.22968	16.0
338.4292	8.7
345.26669	59.6
346.25092	31.2
347.29712	77.5
348.29272	75.9
349.28061	36.7
350.19592	36.0
353.40668	6.2
355.26096	34.9
356.11258	6.6
359.37769	3.8
360.10272	8.0
361.3609	26.4
362.23569	25.0
363.40076	11.5
364.37473	49.0
365.44418	2.7
371.34332	23.4
373.32724	166.4
374.11469	11.9
391.28696	205.4
392.45197	39.0
393.7948	4.9
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H41
PEPMASS=391.289093
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -44.0214); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H41
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H41
SCANS=924
ADDUCT=[M+H]+
EXACTMASS=390.281793017578
FORMULA=N/A
SPLASH=splash10-05ai-0019000000-3a49c4cf74e488eba34a
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
112.93745	2.3
115.16838	4.8
132.09912	7.2
148.14844	4.8
159.11063	8.1
170.10272	7.0
185.12167	5.9
192.05295	17.0
199.12979	10.7
201.25995	7.5
207.6636	11.3
212.03528	8.5
213.00616	8.5
216.98593	20.9
218.0314	4.6
221.18631	10.6
249.34717	13.5
255.23413	16.6
275.53165	3.7
285.17123	2.6
289.20013	9.7
303.26678	5.9
307.17746	12.3
309.13959	129.6
310.0918	10.0
315.17847	9.5
319.04205	27.3
323.11954	54.8
329.28226	9.9
331.34061	161.4
333.3075	63.4
334.54318	10.3
345.51978	9.9
347.29672	41.9
349.28329	5.0
357.24103	45.4
359.17722	32.1
363.38818	1.8
372.25504	12.2
373.3017	97.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H42
PEPMASS=391.29
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -44.0205; sirius atomic difference: -8C, -4H, 4N; buddy atomic difference: -8C, -4H, 4N); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H42
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H42
SCANS=925
ADDUCT=[M+H]+
EXACTMASS=390.2827
FORMULA=N/A
SPLASH=splash10-0089-0049000000-d8d72e29b4e5cfec5ebe
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap Velos
IONIZATION=ESI
CHROMATOGRAPHY=LC
83.10062	8.5
124.1926	4.7
127.14621	2.3
133.02747	2.5
168.2739	4.8
174.18933	6.0
179.22156	6.1
185.23062	4.5
198.23761	7.7
204.18423	8.9
205.2395	3.2
211.14948	5.6
215.10309	7.8
218.15036	8.5
222.36429	2.6
225.08255	9.3
226.27039	8.5
231.09018	4.8
237.15738	3.2
247.28427	3.2
249.09332	5.7
251.40497	9.0
258.43243	7.3
261.10712	6.6
262.28558	24.2
265.2836	12.1
273.29303	10.0
274.41681	19.3
275.17654	4.4
284.23727	11.5
285.30569	11.8
288.02701	9.4
289.1937	16.5
293.44058	4.3
294.27893	10.6
296.09512	5.0
304.22052	6.4
306.17188	6.1
307.21515	2.3
309.19736	18.0
311.36768	17.5
314.57736	23.8
316.46832	3.1
323.2442	5.9
328.22137	6.9
329.27756	19.8
330.3743	6.8
331.40289	103.3
332.16479	15.5
333.16943	18.3
334.13486	15.8
336.2662	6.7
344.12662	8.0
346.36292	9.7
347.28793	23.9
348.26376	10.3
349.2951	12.0
363.49313	6.7
364.16571	3.4
364.86166	14.4
372.3396	24.1
373.28671	29.8
374.30948	26.4
376.15512	10.4
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H43
PEPMASS=391.289825
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -44.0207; sirius atomic difference: -8C, -4H, 4N; buddy atomic difference: -8C, -4H, 4N); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H43
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H43
SCANS=926
ADDUCT=[M+H]+
EXACTMASS=390.282525439453
FORMULA=N/A
SPLASH=splash10-001i-0119000000-a64bd018563867f556e1
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
111.06036	6.7
113.13799	15.0
132.9458	13.8
137.04724	4.5
181.13177	4.7
199.03568	7.9
207.19577	3.1
233.17313	3.7
238.08881	8.8
239.44855	13.7
255.35901	3.4
256.20578	4.6
259.0022	12.3
261.07828	5.4
270.61005	3.8
271.65326	19.8
272.80389	4.9
283.45245	2.1
304.19675	13.0
307.112	7.1
313.00107	3.8
314.11105	10.3
315.11963	38.7
316.13977	3.8
317.38559	9.9
328.11658	5.0
329.27808	3.1
330.27802	8.8
331.31421	82.4
331.96967	9.0
333.25775	31.8
343.28006	3.7
347.28745	39.8
349.09171	2.5
352.97223	11.0
355.21613	60.1
356.10806	10.1
359.32474	3.2
373.27005	35.8
374.36838	5.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H44
PEPMASS=391.289825
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -44.0207; buddy atomic difference: -8C, -4H, 4N); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H44
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H44
SCANS=927
ADDUCT=[M+H]+
EXACTMASS=390.282525439453
FORMULA=N/A
SPLASH=splash10-001i-0119000000-7fef58f7dce1a3ce0129
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
138.93811	5.9
148.92049	4.0
152.98508	2.4
159.03275	9.1
169.00919	14.6
191.21437	6.9
199.24692	4.2
234.0968	4.6
235.02515	4.4
255.29324	32.0
275.13919	3.3
280.1496	32.3
282.03549	1.7
285.52817	7.7
295.2598	3.4
299.18365	2.4
309.12411	15.8
310.05026	3.6
313.0976	12.2
319.23471	2.7
323.17749	15.5
329.28708	6.1
331.23163	239.4
333.14594	37.6
340.8497	3.4
347.29398	24.9
349.33868	3.2
352.25735	3.0
357.26401	11.1
372.98193	26.4
375.7771	11.3
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H45
PEPMASS=391.298443
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -44.0121; buddy atomic difference: 2C, -4H, -4O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H45
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H45
SCANS=928
ADDUCT=[M+H]+
EXACTMASS=390.29114328544
FORMULA=N/A
SPLASH=splash10-053x-0097000000-58125bd4009c234385d5
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=SCIEX
INSTRUMENT_MODEL=TripleTOF 5600
IONIZATION=ESI
CHROMATOGRAPHY=LC
255.23412	0.1
256.2355	0.1
266.18579	0.0
283.2645	0.1
284.19586	0.0
284.23373	0.0
284.2677	0.3
299.04013	0.0
319.25259	0.0
329.26657	0.0
329.27808	0.0
347.21967	0.0
347.29828	0.1
358.0134	0.0
358.23257	0.0
358.2673	0.0
358.99969	0.0
363.26901	0.0
373.06982	0.0
390.81607	0.0
391.16861	0.0
391.19431	0.0
391.21124	0.0
391.26056	0.1
391.29791	0.3
391.35904	0.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H46
PEPMASS=391.300899
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -44.0096; buddy atomic difference: 2C, -4H, -4O); potential ISF; spectral match to CCMSLIB00006679995, DEOXYCHOLIC ACID [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H46
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H46
SCANS=929
ADDUCT=[M+H]+
EXACTMASS=390.293599229301
FORMULA=N/A
SPLASH=splash10-0006-0009000000-1e6543985d6ef01748d9
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=SCIEX
INSTRUMENT_MODEL=TripleTOF 5600
IONIZATION=ESI
CHROMATOGRAPHY=LC
57.0378	0.0
58.83148	0.0
58.84635	0.0
59.01733	1.3
59.0526	0.0
59.50786	0.0
61.99193	0.0
71.01553	0.0
71.02311	0.0
71.05463	0.0
73.03022	0.0
78.98708	0.0
83.05054	0.0
87.00446	0.0
91.00185	0.0
95.04822	0.0
97.06527	0.0
99.04669	0.0
109.06971	0.0
113.05846	0.0
126.99676	0.0
141.01244	0.0
143.07491	0.0
167.10445	0.0
167.11423	0.0
169.08615	0.0
169.11919	0.0
169.15498	0.0
171.13702	0.0
177.12331	0.0
181.01643	0.0
193.15973	0.0
195.13379	0.0
197.07932	0.0
205.16212	0.1
209.18993	0.0
211.1657	0.0
211.18108	0.0
215.15854	0.0
221.15677	0.0
223.09193	0.0
223.17192	0.1
225.18939	0.0
228.81531	0.0
231.14534	0.0
231.17538	0.0
233.21442	0.0
234.17033	0.0
243.17307	0.0
247.5706	0.0
249.18008	0.0
251.22955	0.0
253.15189	0.0
253.18221	0.0
261.18515	0.0
261.20911	0.0
261.22278	0.0
261.2627	0.0
270.87845	0.0
270.92377	0.0
273.22525	0.0
275.2027	0.0
275.21375	0.0
275.23679	0.1
275.2774	0.0
283.22534	0.0
283.26569	0.0
285.20166	0.0
292.90973	0.0
293.16876	0.0
293.18442	0.1
293.21057	0.0
293.27771	0.0
293.2843	0.0
295.22623	0.4
301.24832	0.0
301.28433	0.0
303.23727	0.0
303.30194	0.1
305.10577	0.0
307.1908	0.0
308.9592	0.0
309.21729	0.0
309.23898	0.0
311.29208	0.0
313.20142	0.0
313.25943	0.2
319.25723	0.0
327.24332	0.0
327.26883	0.0
328.28339	0.0
329.2843	0.8
330.8587	0.0
330.88052	0.0
330.89334	0.0
331.13477	0.0
331.19635	0.1
331.21671	0.0
331.23392	0.1
331.26691	0.8
335.25595	0.0
337.27924	0.1
345.25903	0.0
345.28308	0.1
346.17151	0.1
346.87079	0.0
347.18979	0.0
347.2363	0.1
347.29559	6.7
347.35532	0.0
347.42108	0.0
347.48685	0.0
347.86453	0.0
348.25427	0.0
353.26855	0.1
353.28717	0.0
355.28378	0.4
355.31763	0.0
358.26379	0.0
361.26236	0.0
373.00125	0.0
373.21939	0.0
373.27417	0.8
390.00269	0.0
390.01788	0.0
390.0361	0.0
390.92035	0.0
390.98175	0.0
390.99988	0.0
391.15436	0.1
391.20038	0.2
391.28674	17.5
391.36047	0.0
391.53735	0.0
391.55692	0.0
392.22336	0.0
392.30191	0.0
393.99347	0.0
686.41541	0.0
966.13763	0.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H47
PEPMASS=391.319783
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -43.9907; sirius atomic difference: -1C, -2O; buddy atomic difference: -1C, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H47
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H47
SCANS=930
ADDUCT=[M+H]+
EXACTMASS=390.312483389075
FORMULA=N/A
SPLASH=splash10-0002-0019000000-37a1bc5320afd2d813c3
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=N/A
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
169.1571	12.0
197.15138	12.0
215.16405	47.0
223.16908	12.0
303.29483	12.0
329.28369	23.0
347.29251	221.0
355.25626	12.0
373.26724	23.0
391.28473	105.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H48
PEPMASS=391.3204
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -43.9901; sirius atomic difference: -1C, -2O; buddy atomic difference: -1C, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H48
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H48
SCANS=931
ADDUCT=[M+H]+
EXACTMASS=390.3131
FORMULA=N/A
SPLASH=splash10-05fv-3932000000-a11d21faa2f2a858a085
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
55.05465	31537.9
57.03392	59112.0
57.07029	16467.3
66.65182	2557.4
67.05449	22186.5
67.11086	2797.5
69.03377	10191.6
69.07011	44026.3
71.04943	9831.1
71.08582	7986.7
75.04426	4605.2
79.05436	16594.3
81.06997	107448.8
81.78834	2874.7
83.04919	10404.5
83.08561	61580.3
85.06485	37076.2
87.44922	2743.2
91.05437	9237.4
91.18085	3366.8
93.06978	43849.2
95.08544	199117.5
96.08868	3830.9
97.06488	21270.8
97.10114	32779.0
99.08028	21636.3
101.05994	4826.8
105.0697	23670.0
107.08548	76740.8
109.06483	11988.3
109.1011	160726.4
109.81998	3120.2
110.10441	4556.5
111.08034	106780.2
111.11668	12046.4
113.05987	8140.3
113.09584	6280.6
117.07029	3578.5
119.08544	55832.6
121.10105	97224.0
122.10472	4427.9
123.08028	9439.0
123.11666	112197.2
124.11992	4314.2
125.05987	8344.5
125.09576	18864.5
125.133	5515.4
127.07519	6496.3
127.11154	3641.7
131.0856	19125.1
133.10098	65489.6
135.0804	6455.6
135.11664	78123.9
137.09645	18847.5
137.13232	69128.8
139.11182	8182.0
139.14783	3554.9
143.07021	5893.4
143.08549	8159.8
145.10104	32714.6
147.11667	57277.2
149.02342	4976.1
149.09621	15487.1
149.13243	79626.0
150.13585	3917.8
151.11162	16738.1
151.1369	5588.5
151.14807	72622.6
153.1273	5081.8
155.10686	4464.2
157.10115	16203.6
159.11653	44449.6
161.09616	3655.1
161.1322	52312.5
163.112	21520.3
163.14813	71008.9
165.12727	10416.9
165.16322	4998.1
167.10646	63833.3
167.14308	4307.3
169.10127	5107.4
171.11642	18472.4
173.1326	41704.7
175.11282	2892.2
175.14798	56065.5
177.12872	14383.0
177.16367	76220.6
177.17914	3886.3
179.1431	22890.6
181.12244	3763.0
183.11682	5117.2
185.11705	30133.5
185.1326	16089.4
187.1479	39979.5
189.12869	5808.2
189.16365	49828.0
191.14325	19077.2
191.17912	20442.4
195.13742	7802.7
197.13184	5977.8
199.1483	24097.9
200.15361	3741.1
201.16359	34465.2
203.14417	17160.6
203.17953	57602.3
205.15848	13928.5
205.19485	70526.9
207.13705	2970.3
209.15297	4645.8
211.14824	7128.8
213.16353	11740.1
215.17995	27053.8
216.18307	2837.1
217.1586	15737.9
217.19484	18317.3
219.17476	7346.6
219.21057	23508.4
225.16409	6065.0
227.17964	10318.1
229.19537	16938.4
231.1743	11732.9
231.21075	8225.7
235.16936	9350.5
239.18063	4433.1
241.19473	16311.1
243.21045	18242.4
243.50598	3404.8
244.21754	4011.8
245.18927	4821.7
245.22623	39088.6
247.20663	3379.0
253.19525	4651.1
255.21008	10988.8
257.18909	4323.1
257.22583	21068.3
259.2056	6867.7
259.23996	6481.9
261.24854	3326.8
264.81787	3683.8
267.21094	8487.3
269.22702	11097.5
271.21054	5661.5
271.24188	29074.8
273.22729	6113.6
273.25696	50591.8
281.22708	4408.3
283.24118	21880.9
285.22064	5587.5
285.25674	13171.9
287.23621	20385.7
287.27148	5540.0
289.24359	7401.8
297.25806	16707.3
299.27469	6019.3
301.25262	4986.4
303.23068	4719.8
311.27301	33884.1
313.24792	4307.5
313.2886	7737.6
315.26828	8539.2
317.2825	3447.3
329.2486	7036.0
329.28448	8363.1
331.2543	52130.0
337.28897	38637.7
347.25583	4337.6
347.29553	7521.3
348.26169	7226.6
349.26367	36169.9
355.29898	78503.0
373.30988	85225.1
391.27643	13111.3
391.32114	153483.9
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H49
PEPMASS=391.340165
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=29.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -43.9703; sirius atomic difference: -8C, -4H, 2B, 6N, -3O; buddy atomic difference: -4C, 4H); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H49
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H49
SCANS=932
ADDUCT=[M+H]+
EXACTMASS=390.33286476
FORMULA=N/A
SPLASH=splash10-000f-1649000000-dd6354c27446aca6cb1c
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
78.18176	20.0
81.07146	304.0
85.10004	692.0
85.41154	80.0
85.726	20.0
86.10375	216.0
89.05997	320.0
89.52022	20.0
95.08332	156.0
96.37682	20.0
97.06307	160.0
97.10225	68.0
98.9564	220.0
99.11555	268.0
99.35429	68.0
107.04758	180.0
109.09773	476.0
110.69202	80.0
111.11539	268.0
113.09563	244.0
115.34136	20.0
117.08822	876.0
118.29144	68.0
119.77502	44.0
120.08852	188.0
123.11597	232.0
123.38081	124.0
125.13148	180.0
126.11411	20.0
127.11404	304.0
127.14542	64.0
127.2822	20.0
133.09734	272.0
140.14505	208.0
141.09511	244.0
141.16307	1416.0
141.29826	20.0
141.32661	60.0
142.16446	436.0
145.09499	196.0
149.02107	424.0
149.12892	140.0
150.02124	180.0
151.09698	120.0
151.34879	20.0
154.78476	20.0
156.05618	20.0
156.77971	20.0
157.10597	220.0
158.92023	116.0
160.51059	20.0
165.09409	116.0
167.10794	172.0
167.26216	20.0
172.09685	284.0
175.1284	452.0
177.11679	128.0
181.08357	168.0
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185.09698	284.0
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187.14195	196.0
188.14684	204.0
190.05775	168.0
191.07042	176.0
191.10614	300.0
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199.20021	616.0
200.14514	128.0
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216.97443	212.0
219.14388	184.0
221.11713	192.0
223.15269	252.0
223.7738	20.0
227.15289	244.0
228.09169	104.0
229.12569	296.0
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233.11813	192.0
233.14545	208.0
234.17413	212.0
237.16649	224.0
240.23178	160.0
243.21754	120.0
246.19678	20.0
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250.14911	208.0
251.12477	176.0
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251.63539	24.0
253.16405	200.0
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256.74466	108.0
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258.25677	152.0
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261.24933	224.0
262.08224	252.0
263.12924	160.0
263.23569	144.0
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275.20288	168.0
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339.29272	56.0
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356.30148	200.0
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367.19461	236.0
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372.14447	124.0
372.2327	152.0
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373.24594	168.0
373.32278	176.0
374.32214	436.0
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376.29016	192.0
376.32581	192.0
383.17026	148.0
383.2442	136.0
389.1897	216.0
389.26691	656.0
389.30286	1208.0
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391.20584	336.0
391.24438	140.0
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392.27219	152.0
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394.21097	156.0
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394.30734	112.0
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399.21594	88.0
414.58624	20.0
418.05441	20.0
421.27991	20.0
448.09799	20.0
450.87552	20.0
452.28232	48.0
464.48917	20.0
467.35568	212.0
490.42456	20.0
558.80347	132.0
578.27087	20.0
599.42389	116.0
624.32013	176.0
634.1842	20.0
688.56573	20.0
690.71149	20.0
881.09692	20.0
914.74738	20.0
925.92889	20.0
979.42419	20.0
1001.01904	20.0
1002.81873	20.0
1007.00958	20.0
1097.57019	20.0
1168.44666	20.0
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1207.17065	20.0
1222.9635	20.0
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1280.07446	20.0
1374.43848	20.0
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1522.45068	20.0
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1570.65576	20.0
1688.49487	20.0
1746.99304	20.0
1829.875	20.0
1862.14478	76.0
1866.26489	20.0
1867.76807	20.0
1878.66113	20.0
1949.1228	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H4A
PEPMASS=391.341424
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=29.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -43.9691; sirius atomic difference: -4C, 4H; buddy atomic difference: -4C, 4H); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H4A
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H4A
SCANS=933
ADDUCT=[M+H]+
EXACTMASS=390.33412358
FORMULA=N/A
SPLASH=splash10-0006-1947000000-d49a5635452261bbe857
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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84.72627	232.0
85.10254	892.0
85.83881	112.0
86.28328	108.0
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89.07734	60.0
94.952	20.0
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99.08541	240.0
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101.09617	228.0
102.06995	20.0
102.13223	124.0
107.08293	148.0
108.08714	60.0
109.10225	188.0
109.24766	88.0
110.06788	272.0
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121.1018	232.0
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123.65506	20.0
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133.09636	208.0
134.59073	20.0
135.04085	172.0
135.11478	220.0
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137.13268	220.0
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140.08403	236.0
141.16306	1560.0
141.20346	236.0
141.3764	112.0
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142.16788	576.0
142.20256	124.0
143.01686	144.0
143.45941	20.0
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147.11841	20.0
149.02524	228.0
149.13144	224.0
151.08974	144.0
155.66161	20.0
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159.13837	176.0
159.98715	164.0
163.10513	172.0
171.07076	204.0
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172.01852	152.0
175.13344	664.0
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185.13196	76.0
186.13686	204.0
191.01247	188.0
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193.14627	304.0
195.12105	1116.0
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199.20415	1052.0
200.20807	252.0
200.87955	40.0
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202.48032	56.0
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206.10313	260.0
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233.168	340.0
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241.10081	120.0
241.19034	120.0
241.24901	172.0
249.14005	268.0
249.17143	196.0
250.81535	20.0
250.84683	20.0
251.03993	240.0
251.1859	348.0
251.92166	20.0
252.14259	268.0
252.20572	232.0
255.19804	48.0
257.13257	156.0
257.25128	544.0
258.25272	116.0
259.23444	252.0
261.10388	244.0
261.24847	84.0
262.21011	88.0
263.9707	224.0
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268.38168	20.0
270.18573	244.0
275.19858	140.0
279.16034	120.0
280.95685	20.0
285.27188	392.0
288.29172	156.0
291.10013	244.0
292.22824	584.0
293.20349	112.0
303.07535	144.0
305.28049	272.0
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311.20694	128.0
315.06604	20.0
315.28839	108.0
316.28815	264.0
320.22479	292.0
322.03455	56.0
322.51633	68.0
324.17862	208.0
329.28485	92.0
331.29367	196.0
347.29132	168.0
348.24774	132.0
349.23898	232.0
349.30957	188.0
350.38419	184.0
355.30594	144.0
361.31931	232.0
367.69568	120.0
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END IONS

BEGIN IONS
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FRAGMENTATION_METHOD=N/A
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H4C
PEPMASS=391.341801
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=29.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H4C
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H4C
SCANS=935
ADDUCT=[M+H]+
EXACTMASS=390.33450115
FORMULA=N/A
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MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_MODEL=maXis impact
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H4D
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CHARGE=1
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
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INCHIAUX=N/A
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SPECTRUMID=GNPS2LIB00000009H4D
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H4D
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127.01547	162.2
129.04993	33.0
131.0947	57.4
132.12717	17.3
133.06113	16.5
135.13774	20.2
136.08676	13.7
137.17908	40.6
138.99155	90.4
141.33694	85.4
142.09424	7.9
143.16953	56.9
145.10812	18.5
146.04767	11.2
147.21831	30.0
149.04968	113.8
150.11533	76.0
151.24777	22.7
153.02423	95.7
154.17496	15.0
155.10846	73.6
157.01254	405.6
159.01648	21.6
161.2005	26.6
163.14685	7.7
164.12642	57.4
165.20665	24.0
167.1362	94.8
168.14291	12.6
169.11353	149.3
171.07372	93.6
173.16397	34.5
174.04514	8.4
175.35847	12.2
176.05511	26.9
177.063	50.2
178.13269	25.3
179.16943	58.5
180.53455	18.4
181.24295	37.4
182.79657	28.1
183.50388	3.3
184.17427	16.8
185.16161	67.1
187.12924	83.7
188.16969	12.2
189.2773	51.1
190.08633	5.2
191.13626	33.1
192.19012	7.1
193.18146	19.9
194.17923	18.3
195.09482	53.0
196.24734	38.4
197.29114	20.6
199.22394	20.2
200.96725	59.6
202.05322	17.8
203.87262	50.7
205.27289	21.4
206.15411	50.8
207.36356	16.0
209.05334	17.2
210.00925	3.4
211.133	7.5
213.26743	13.6
215.15866	70.5
216.28909	12.5
217.18246	37.9
218.04553	11.2
219.18805	46.1
220.1781	21.0
221.09995	2.6
223.1965	16.9
224.06091	37.7
225.18771	31.9
226.11603	2.6
227.14407	50.4
229.1955	44.9
230.25208	9.5
231.15994	36.6
232.2309	44.5
233.10071	27.3
234.50375	8.4
235.29453	51.8
236.16318	21.0
237.09009	9.3
238.17316	15.4
239.14651	34.1
241.2905	29.7
242.35803	23.0
243.09567	44.1
244.3562	3.4
245.0697	46.0
246.07883	17.1
247.23755	18.7
248.27213	13.0
249.16492	12.8
250.28061	34.0
251.18192	19.8
252.39093	16.9
253.3194	24.8
254.2056	40.4
255.08685	28.0
257.27942	47.2
258.15729	2.6
259.14804	6.6
260.18973	15.2
261.19922	47.0
262.20459	149.6
263.36545	42.2
264.21667	15.8
265.34302	28.7
266.50168	13.4
268.31747	17.1
269.23221	49.0
270.16547	5.0
271.15662	23.0
272.37103	7.6
273.19736	34.0
275.14581	4.6
276.10696	14.4
277.29388	54.0
278.14841	90.8
279.16824	72.9
280.21301	115.5
281.74551	41.8
283.34958	5.8
285.18674	40.5
286.04074	26.5
287.26807	23.3
288.5665	12.2
289.23764	23.4
290.12231	32.2
291.20297	42.8
292.21994	20.5
293.09741	21.2
293.98669	32.3
295.24194	50.1
297.30884	14.0
298.18875	9.9
299.09723	27.2
300.59512	5.8
301.29153	49.7
302.18973	27.4
303.22229	43.6
304.15802	62.7
305.09488	12.6
306.06552	20.9
307.31021	26.7
309.64035	11.5
311.25848	6.6
312.32687	16.5
313.27777	31.6
314.15793	30.5
315.16357	114.8
316.38983	27.0
317.28265	27.1
318.18622	53.1
319.16675	21.0
320.28278	11.7
321.22562	20.3
323.31393	22.9
325.15765	127.4
327.18964	16.6
328.42972	34.7
329.27795	171.2
330.16888	9.6
331.25891	52.8
332.28558	138.9
333.26682	129.7
334.30521	154.0
335.21564	27.8
336.03418	4.9
339.02023	39.3
341.19473	185.6
342.63626	7.6
345.44791	71.5
346.2551	111.7
347.28992	131.1
348.27155	83.9
349.31335	23.9
350.13174	33.4
351.03891	3.5
356.17206	133.4
357.17194	508.2
360.33267	24.4
361.28741	17.7
363.59451	11.4
364.27875	34.3
365.40189	9.4
373.24881	217.4
374.24673	913.8
375.17416	1642.3
376.27637	18.0
377.22516	16.6
382.85782	19.7
384.09622	38.6
391.22446	2040.3
392.22589	422.3
393.22842	53.3
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H4E
PEPMASS=392.226715
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -43.0838; sirius atomic difference: -16C, -25H, 10B, 3N, 1S); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H4E
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H4E
SCANS=937
ADDUCT=[M+H]+
EXACTMASS=391.21941508789104
FORMULA=N/A
SPLASH=splash10-0006-0319000000-d91e27c9ae2a18b79795
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap Velos
IONIZATION=ESI
CHROMATOGRAPHY=LC
71.31493	21.1
72.09773	14.8
73.46079	3.6
75.13407	23.1
83.06216	15.7
85.17207	55.4
87.13448	5.4
93.17265	37.4
95.10229	88.6
97.08649	321.5
99.12664	341.9
101.13895	154.3
105.12264	3.9
107.14263	12.1
109.11304	92.6
111.14127	205.4
111.98346	5.9
113.12125	405.5
115.04971	228.9
116.12482	2.7
117.14195	9.3
119.10434	4.6
121.12538	36.2
122.26553	7.2
123.08469	161.5
124.1107	3.2
125.05299	174.4
125.9929	4.5
127.177	136.9
129.12088	43.2
130.13788	5.3
131.0636	77.9
132.13239	15.4
133.15875	5.7
135.4269	13.4
136.10245	6.7
137.15253	109.2
138.2229	31.1
139.16586	71.8
140.16806	7.0
141.04533	92.5
143.11861	79.8
145.11432	20.3
147.02736	15.6
148.06146	8.0
149.09979	83.1
150.07532	49.4
151.20078	68.0
152.24713	34.6
153.19467	79.0
154.86896	37.8
155.50122	22.2
157.0264	346.3
158.35376	25.2
159.26407	22.5
160.18491	12.6
161.11081	17.9
162.25269	2.2
163.07352	10.7
164.32678	3.8
165.26039	33.2
166.15503	19.4
167.07126	58.6
168.15536	12.6
169.19759	93.7
170.1886	16.9
171.18388	155.9
172.14322	5.9
173.13391	44.2
174.52234	34.4
175.26808	9.3
176.2374	11.8
177.11884	10.3
178.16315	20.8
179.13229	16.8
181.17111	36.0
183.14862	29.0
184.17671	18.7
185.15381	39.7
186.23676	10.4
187.20245	32.2
188.18077	12.6
189.22598	31.5
191.26389	23.4
192.29381	7.3
193.17233	21.1
194.22775	10.5
195.42905	8.0
197.12363	33.7
199.1489	32.9
200.09186	3.4
201.18335	34.5
202.2742	23.9
203.13617	29.9
204.22119	30.7
205.31946	10.6
206.25949	6.8
207.13846	34.1
208.18649	20.2
209.07336	16.6
210.01184	10.0
211.21533	41.4
213.97638	19.9
215.2366	68.2
216.21237	3.5
217.19336	29.5
218.08548	24.8
219.12247	80.7
220.16092	26.4
221.22455	9.6
222.2132	8.0
223.08893	10.5
224.27661	6.4
225.13193	36.8
226.57761	18.0
227.27328	20.4
228.38492	7.6
229.26617	42.5
229.97723	5.5
231.24323	18.0
232.16986	12.5
233.20416	22.8
234.96115	59.8
237.29483	15.7
238.28418	9.2
239.22638	25.6
241.17288	18.6
243.05109	69.5
244.1203	3.9
245.13385	40.5
246.13266	2.8
247.20029	3.9
249.3392	17.6
250.31726	5.3
251.98651	19.3
253.11774	14.9
255.18332	33.7
257.21252	33.3
259.14737	38.3
260.13184	8.5
261.28946	16.5
262.22678	167.8
263.16296	5.9
264.25192	3.0
265.34799	10.2
266.23318	10.9
267.40366	4.8
269.1207	17.6
270.12933	3.7
270.85059	23.8
272.15942	6.8
273.2431	23.4
274.18292	6.5
275.13092	43.9
276.31161	11.1
277.15414	12.3
278.24634	41.5
279.17776	96.3
280.17352	104.9
284.1243	3.5
285.2916	17.7
287.25449	57.7
288.3168	30.9
290.16455	40.3
291.29999	30.8
292.17496	27.3
294.21988	14.5
295.16022	28.6
297.21222	53.2
298.43396	44.3
299.23752	6.3
300.09995	4.1
301.16187	49.9
303.01266	31.1
304.29901	44.8
305.21231	19.9
306.23215	5.3
307.293	3.8
308.21362	4.2
309.23746	13.5
310.10068	45.6
311.25882	44.2
312.91614	14.3
314.35721	6.0
315.23416	99.1
317.078	60.0
318.24551	58.0
319.2229	9.0
320.30695	6.0
321.39413	12.4
324.02142	6.3
325.25848	102.5
326.54129	3.6
327.4964	19.9
328.24997	15.1
329.28073	172.9
330.16437	33.3
331.23187	42.4
332.258	206.9
333.25558	9.2
334.35007	84.7
335.17838	61.0
336.14954	5.8
337.33154	29.9
339.20477	29.6
341.15335	152.7
341.94983	13.0
345.33282	9.9
346.3143	73.8
347.2998	102.2
348.22861	65.8
349.27237	13.5
350.28912	24.0
351.99191	8.4
354.75891	6.1
356.24167	209.3
357.2038	540.1
360.16534	23.6
363.33093	2.7
364.87192	40.8
373.45309	173.3
374.30728	999.5
375.19617	1596.2
375.94516	8.7
376.85025	35.5
383.68686	25.2
384.33286	91.9
391.28476	1986.9
392.28391	1395.6
393.2265	657.6
394.69171	10.6
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H4F
PEPMASS=392.226898
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -43.0836; sirius atomic difference: -13C, -17H, 3B, 6N, 1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H4F
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H4F
SCANS=938
ADDUCT=[M+H]+
EXACTMASS=391.219598193359
FORMULA=N/A
SPLASH=splash10-05bf-1529000000-3fb6b1afb26f5b0b3cea
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap Velos
IONIZATION=ESI
CHROMATOGRAPHY=LC
69.15774	15.0
70.18755	3.4
71.27254	15.6
72.03117	2.1
73.12978	4.4
81.19475	12.7
83.16168	27.9
85.11375	32.9
88.11179	19.3
91.01698	20.4
93.18385	31.0
95.11753	123.2
96.17928	9.9
97.01667	300.9
98.10167	7.2
99.10712	332.8
100.28423	7.8
101.10958	128.2
102.04403	5.7
103.10823	7.4
105.04979	26.1
107.12071	59.1
109.09039	121.4
111.14485	249.6
112.04498	7.1
113.07626	513.4
114.29788	48.9
115.12783	211.4
117.17439	8.6
118.16261	17.4
119.03416	9.9
120.21944	3.7
121.16919	75.7
122.13612	26.2
123.06796	210.4
124.10739	12.9
125.10424	140.4
126.05443	15.0
127.10637	124.8
129.21376	14.8
130.08813	9.4
131.09459	65.1
133.12796	9.9
134.12267	9.2
135.09552	62.0
136.01472	2.2
137.08545	70.2
137.99683	38.3
139.08051	80.0
141.07797	163.5
142.04893	9.1
143.10437	23.5
145.12115	33.4
146.03989	4.4
147.15875	37.6
148.08282	21.0
149.08307	171.2
150.08469	47.1
151.1792	27.8
153.0831	108.2
154.01709	43.6
155.0979	82.0
157.11487	563.7
158.19337	10.4
159.32018	8.1
160.16202	12.8
161.13443	26.8
163.12149	11.3
164.15417	81.1
165.13426	76.8
167.16803	91.7
169.18356	161.4
171.16975	134.5
173.12469	40.9
174.22664	23.8
175.12558	9.2
176.45258	13.9
177.22211	55.4
178.10378	24.0
179.24585	66.0
180.47855	23.6
181.09	43.4
183.04048	70.5
184.2829	7.3
185.21504	27.0
186.10577	6.1
187.22691	80.7
188.15646	28.8
189.13541	29.5
190.15825	9.3
191.30161	43.5
192.10641	6.1
193.12463	32.9
194.79614	56.7
195.42728	24.2
197.09482	34.6
198.11694	26.5
199.20337	8.6
201.06955	14.2
202.25772	9.0
203.55457	32.3
204.2995	33.7
205.33182	21.9
206.25473	10.6
207.30206	30.5
207.91733	9.1
208.94189	6.3
210.16504	14.4
211.21982	53.2
213.10358	46.3
215.19147	52.2
216.31531	39.7
217.12479	50.5
218.06665	9.9
219.0502	63.0
220.10696	4.8
221.08859	30.4
222.22366	51.3
223.09906	28.6
225.17633	13.3
227.08548	85.3
229.26581	56.8
230.99734	18.9
232.22433	14.6
233.16074	9.8
233.99863	10.9
235.22125	16.8
236.20636	14.5
237.15494	16.2
238.15564	30.0
239.18323	45.6
241.25473	35.1
242.28494	21.4
243.1597	41.6
244.2558	21.3
245.22388	102.0
246.53894	3.9
247.63126	31.6
248.37967	3.8
249.28934	8.6
250.25452	7.5
251.17371	7.0
252.09775	10.0
253.07071	7.7
255.27151	11.8
257.16919	35.3
258.2883	13.0
259.17978	14.8
260.35916	19.9
261.14771	36.7
262.16229	156.8
262.91544	7.9
263.63782	12.6
264.54126	14.8
265.34045	14.4
266.04745	7.2
268.97974	19.1
271.09445	72.0
272.28784	5.1
273.08218	38.9
274.20334	12.4
277.2352	18.7
278.11545	21.2
279.19788	43.3
280.19461	98.2
281.08398	28.0
282.24802	13.1
283.099	11.2
284.1582	11.1
285.3175	9.0
286.19354	10.3
287.49902	10.3
288.43484	10.5
289.224	21.4
290.16595	29.5
291.33585	23.8
292.13266	35.8
293.11646	23.6
294.28052	28.8
295.22229	29.8
297.21082	17.5
299.20401	18.0
300.40106	24.8
301.21597	10.4
302.2316	17.1
303.2854	6.9
304.23694	102.7
305.19376	55.5
307.08963	6.6
309.13947	36.0
310.43237	22.1
311.32089	19.0
312.35809	12.6
314.33755	13.6
315.25101	89.7
316.21686	38.3
317.17075	47.8
318.15369	77.6
319.25327	4.5
320.15613	10.0
325.2395	38.6
325.96912	11.5
328.20822	27.2
329.27811	304.2
330.40479	46.7
331.28812	32.9
332.21136	123.8
333.3703	89.9
334.30179	64.9
335.24197	13.2
336.58289	7.7
338.39804	20.9
339.14151	27.8
341.06119	244.3
341.97012	12.1
344.26648	15.1
345.21735	10.6
346.31894	102.7
347.2937	60.3
348.20993	20.2
349.49893	17.7
350.16254	20.0
351.09787	16.2
354.50952	3.7
355.24994	26.3
356.32468	115.5
357.2515	727.8
358.23724	28.1
362.35272	20.8
363.1604	11.4
364.37469	13.4
365.01508	13.1
373.35175	201.1
374.29807	1130.7
375.16995	1752.4
376.20923	15.8
384.18008	59.0
391.23819	1696.5
392.23105	438.6
393.21765	201.7
394.2547	6.8
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H4G
PEPMASS=392.226959
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -43.0835); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H4G
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H4G
SCANS=939
ADDUCT=[M+H]+
EXACTMASS=391.219659228516
FORMULA=N/A
SPLASH=splash10-0006-0319000000-a0a025ea7a67e26db06c
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap Velos
IONIZATION=ESI
CHROMATOGRAPHY=LC
71.06226	37.2
73.0161	4.9
81.05444	17.9
83.0573	20.2
85.12547	41.0
87.15937	4.1
88.57912	10.9
93.17606	22.7
94.13808	5.0
95.14108	62.2
97.12357	275.9
99.05219	401.6
100.11169	19.6
101.08743	154.9
101.74399	8.4
107.19009	17.1
109.16386	140.0
110.06885	32.0
111.16436	256.7
113.00482	393.6
114.13828	37.0
115.01157	223.4
116.24342	5.2
118.14992	6.5
119.15774	56.4
120.09354	2.2
121.06645	71.3
122.10771	12.8
123.07814	132.7
124.18713	23.7
125.14661	139.8
126.20076	2.4
127.15081	142.6
129.20956	12.9
131.12004	66.1
133.10342	13.6
135.14281	8.6
136.20477	9.1
137.06085	91.3
138.15222	26.9
139.14691	49.4
141.06215	151.0
142.10266	11.3
143.15128	30.4
144.73221	38.8
146.16861	15.2
147.12454	32.5
148.03085	26.5
149.10822	117.2
150.03845	32.4
151.18228	44.4
153.18027	70.2
154.18915	10.7
155.17514	80.2
157.10762	349.2
158.19772	15.4
159.09958	28.9
159.75391	9.7
161.15382	19.2
163.08783	39.2
164.21149	75.6
165.21312	96.6
166.23921	5.0
167.1729	57.3
169.11978	126.6
170.0584	6.1
171.25934	126.9
173.12216	56.2
177.17398	23.0
178.11636	25.8
179.1127	71.6
180.1629	18.8
181.30182	48.9
183.08145	80.3
185.08621	54.3
186.32056	8.7
187.20398	40.1
188.13388	29.7
189.315	36.7
190.07036	6.4
191.25085	21.4
192.13309	15.2
193.17856	39.6
195.17386	70.3
196.24753	6.7
197.29587	18.3
198.04453	5.6
199.10516	20.9
201.11591	49.4
202.14255	29.5
203.15509	11.1
204.14221	62.4
205.12262	30.3
206.07764	27.9
207.04755	22.4
208.10226	23.2
209.09387	36.7
210.17615	2.6
211.14377	4.9
213.27322	63.2
215.08325	51.7
215.95306	25.3
217.11786	27.1
218.08893	18.8
219.24109	44.6
220.17194	19.2
221.10995	30.4
222.07492	5.0
223.08621	15.5
224.01953	6.7
225.34436	14.4
226.20731	15.6
227.22278	88.6
228.70529	21.6
229.47836	30.1
231.29193	7.5
232.22693	14.6
233.20923	16.7
234.13757	35.7
235.33209	23.5
236.47195	20.5
237.26309	10.5
238.20978	15.5
239.27576	10.3
240.47815	9.1
241.2977	4.3
242.06247	12.4
243.19617	54.7
244.13641	3.7
245.1987	55.4
246.13138	15.1
247.24814	8.7
248.04398	7.1
249.14905	3.3
250.32092	31.1
251.23395	35.5
252.23541	28.5
253.15302	5.8
255.20374	17.3
257.16434	30.9
261.06833	60.0
262.20166	132.0
263.21683	17.1
263.9505	8.8
267.28845	29.0
269.30859	21.1
270.35178	12.3
271.00494	13.2
273.06863	3.3
274.1687	25.2
275.25485	4.2
276.13242	3.0
277.21335	59.0
278.21356	63.1
279.16757	71.8
280.18201	144.7
281.1272	12.6
283.31863	11.1
284.1124	3.6
285.19635	33.5
286.26236	8.7
287.27716	17.4
288.42441	18.4
289.67624	27.8
290.539	24.4
291.3327	19.5
292.40515	48.4
293.17929	17.9
294.2439	14.3
295.22977	13.8
296.18631	7.1
297.28577	29.9
301.17734	51.2
302.03253	12.9
303.48416	21.5
304.33923	33.4
305.26715	39.4
306.25082	7.1
308.27451	30.4
309.30508	33.0
310.30331	30.2
311.39905	37.3
312.21378	7.6
314.27679	37.9
315.14362	90.1
317.05276	63.3
318.29416	59.8
319.17294	29.4
320.28024	35.8
321.41968	27.3
322.32312	3.4
323.28998	18.6
325.24637	59.8
327.26572	11.7
328.45911	17.0
329.28424	206.5
330.37219	64.4
331.23941	63.3
332.30341	152.1
333.31235	70.0
334.26624	67.1
335.24661	28.1
336.18237	34.0
337.08014	85.5
338.49243	8.1
339.33618	14.2
340.10001	19.7
341.23245	185.0
342.03064	8.6
345.67133	40.1
346.50946	95.5
347.29053	80.8
348.2843	52.9
349.31488	37.4
350.09274	61.6
351.13275	63.5
352.39224	3.8
355.19095	43.5
356.3009	190.1
357.17078	659.7
359.53345	12.0
362.06152	4.0
363.10425	20.6
364.39835	83.5
369.18268	14.0
371.61459	10.0
373.11545	95.8
374.26691	1137.4
375.21838	1682.6
375.86942	21.9
377.22247	11.4
377.84134	9.0
383.19684	35.9
384.23932	63.0
386.93585	13.5
391.32788	3475.8
392.30408	2476.8
393.25296	687.9
394.41705	8.4
404.17493	14.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H4H
PEPMASS=392.226959
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -43.0835; sirius atomic difference: -7C, -13H, 5N, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H4H
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H4H
SCANS=940
ADDUCT=[M+H]+
EXACTMASS=391.219659228516
FORMULA=N/A
SPLASH=splash10-0006-1539000000-d0a842c744d35d769fcc
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap Velos
IONIZATION=ESI
CHROMATOGRAPHY=LC
71.12981	69.9
72.13844	10.4
79.1188	8.8
81.41751	5.9
83.11488	10.5
85.13641	24.7
88.19682	4.8
89.11063	33.0
91.25673	10.3
93.12704	32.1
95.16721	96.4
96.18784	11.0
97.06508	248.8
98.16965	8.4
99.05324	416.5
101.0577	91.7
102.17265	13.5
103.09686	11.1
105.1015	8.5
107.12263	42.3
109.11362	83.6
110.13413	20.6
111.13715	137.3
113.04309	332.7
114.21626	96.4
115.12081	167.2
116.40002	12.2
117.11781	11.7
118.26757	8.2
119.15588	37.2
121.1442	14.4
123.12876	166.3
124.12047	10.7
125.17722	86.2
125.97803	19.5
127.15669	98.7
130.054	14.8
131.10168	49.5
132.11084	20.8
133.09525	18.3
134.15231	9.6
135.35983	17.4
137.16412	77.4
138.19478	15.9
139.23505	48.4
140.24066	6.9
141.18329	88.9
142.01575	11.4
143.02345	16.4
145.1246	17.0
146.94693	8.9
148.1322	14.5
149.0369	686.2
150.01089	319.6
150.95277	50.9
152.92975	37.2
154.0576	3.0
155.11977	62.3
156.5798	29.9
157.19162	257.0
159.05032	2.9
160.02644	11.4
161.24615	11.7
163.22379	45.7
164.09021	4.3
165.09082	83.8
166.12866	17.4
167.0818	254.1
168.09604	69.9
169.14462	47.0
170.28333	28.5
171.19342	109.9
173.09196	48.2
175.85254	9.6
177.19092	14.9
178.14119	21.1
179.29782	47.0
180.13695	12.1
181.28134	92.0
182.00262	15.7
183.13672	7.4
184.05127	17.1
185.26535	23.2
186.09102	5.1
187.24348	20.0
188.15979	21.9
189.01645	19.2
190.29102	2.4
191.26628	23.8
192.43411	6.6
193.13696	10.6
194.1301	5.5
195.13065	90.6
196.17188	14.8
197.20578	23.0
198.32391	5.6
199.22681	13.3
201.1749	10.4
203.06842	56.1
204.24057	37.0
205.13135	9.9
206.22742	14.0
207.19586	43.5
208.29721	33.0
209.28864	20.7
211.13806	13.8
212.18359	6.0
215.10489	8.2
216.23553	7.1
217.39673	24.2
218.25076	23.5
219.16852	27.8
220.15045	36.3
221.26147	61.2
222.21552	11.2
223.2963	12.8
225.34976	12.3
226.11075	6.5
227.26236	27.5
229.3287	42.1
231.28745	5.4
232.3389	12.6
233.44125	6.7
234.11646	11.1
235.2562	16.9
236.52194	6.1
237.22083	22.3
238.21817	37.9
239.23911	11.5
241.27191	101.6
242.40808	5.0
243.20303	6.7
244.12018	9.8
245.2388	50.4
246.16132	19.7
248.2681	56.0
249.11411	24.7
250.20752	17.8
251.22681	47.7
252.1918	35.3
253.60718	8.2
256.4328	4.2
257.1304	16.8
258.15561	7.0
259.27509	10.7
260.38644	27.7
261.20282	68.9
262.24451	89.5
263.35403	11.2
264.57269	31.9
265.35068	25.9
267.3649	13.6
268.26923	6.0
269.26392	13.9
271.18149	40.1
272.29663	31.9
273.17938	18.0
274.51074	17.7
275.31345	31.1
277.35037	29.8
278.36084	10.5
279.19266	267.8
280.2066	500.8
281.20798	25.9
282.41104	16.7
283.02551	6.7
284.39655	53.9
285.24319	32.7
286.43912	10.1
287.10486	14.1
289.37491	31.2
290.25079	59.4
291.27023	16.0
292.35416	34.0
293.24686	85.7
294.15506	42.6
295.27191	25.0
297.01794	21.1
301.09991	11.1
301.86182	7.4
303.12289	49.6
304.01944	72.1
305.1788	22.0
306.28952	16.4
307.18307	15.2
309.11133	11.5
310.31314	9.4
311.27292	6.5
312.22098	17.6
313.24622	54.8
314.47961	13.2
315.32397	60.4
316.16846	22.4
317.23969	28.3
318.21045	74.8
319.81769	11.1
320.70871	15.6
321.35406	15.3
323.47482	5.7
325.28455	69.8
328.17029	27.9
329.28827	103.8
330.44531	43.3
331.29181	23.7
332.25635	173.9
333.25455	81.1
334.28516	66.5
335.13455	31.4
336.3486	15.5
337.23077	27.3
339.43768	22.6
341.18967	184.6
342.28644	9.0
342.95038	14.6
345.37201	31.8
346.25858	65.9
347.2941	81.5
348.38498	142.6
349.25449	17.5
350.76648	55.7
355.18521	43.0
356.31436	174.0
357.20035	390.2
360.47217	31.1
362.15067	28.0
363.60358	36.0
364.40347	39.3
369.22635	16.2
373.45694	324.8
374.31625	893.9
375.24777	1127.6
376.10083	4.6
377.47397	23.3
384.21442	120.4
391.32358	1893.5
392.34485	640.6
393.32727	155.9
394.15497	7.9
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H4I
PEPMASS=392.22702
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -43.0835; sirius atomic difference: -7C, -13H, 5N, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H4I
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H4I
SCANS=941
ADDUCT=[M+H]+
EXACTMASS=391.219720263672
FORMULA=N/A
SPLASH=splash10-05bf-1629000000-fce010e044eb85431339
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap Velos
IONIZATION=ESI
CHROMATOGRAPHY=LC
69.12721	7.7
71.33823	19.8
72.38919	13.2
73.26204	6.9
79.10739	5.1
81.14697	11.9
83.16363	29.8
85.22001	27.1
87.05017	1.9
88.19641	5.0
89.1805	11.7
91.0876	5.8
93.2011	8.4
95.20629	80.1
96.17857	8.9
97.07692	344.1
98.21809	8.0
99.03551	450.4
100.16368	10.6
101.12711	132.6
101.73199	10.9
102.93431	13.8
105.0403	19.2
107.09579	70.2
109.07278	142.5
111.02991	178.3
113.03104	458.3
114.12698	76.3
115.05738	253.5
115.83562	5.8
117.12211	28.2
119.22423	25.4
121.21104	88.2
123.04517	285.8
125.10282	128.2
127.09457	151.9
129.02614	33.6
131.05505	99.8
132.10938	12.3
133.08603	7.5
134.9971	22.5
136.01617	5.7
137.18085	60.1
138.31075	42.2
139.14346	58.3
141.06549	107.7
142.01006	7.1
143.03967	50.2
145.08545	15.7
146.14978	12.5
147.39893	61.8
148.15668	21.6
149.00601	202.2
150.10233	122.8
151.14508	36.1
151.88669	5.2
153.14066	157.8
155.03693	106.3
157.10269	384.4
158.18358	5.4
159.18686	47.2
160.14911	4.1
161.06458	40.3
163.17578	32.8
164.15903	28.2
165.19785	35.5
166.33533	11.2
167.13248	149.0
168.00726	20.1
169.05377	152.5
171.125	131.3
172.27507	16.3
173.09317	52.6
174.21762	6.8
175.18832	32.7
176.1496	27.0
177.15611	27.6
178.15982	53.4
179.08734	62.2
180.15088	33.6
181.03662	35.4
183.31918	19.1
184.00745	4.6
185.2701	36.2
186.5596	4.5
187.21844	110.7
188.12555	20.0
189.19586	23.8
190.34756	23.0
191.14011	25.2
192.16418	12.3
193.2186	11.2
195.24734	47.9
196.13077	8.6
197.05167	25.6
198.10025	4.2
199.44458	21.6
200.33652	2.7
201.01077	38.6
202.06372	18.0
203.24863	28.5
204.15262	47.5
205.03922	44.4
206.21289	35.2
207.30136	10.0
208.28146	15.3
209.30307	24.5
210.39859	31.4
211.17932	59.2
213.09497	9.9
214.21313	11.9
215.19379	17.7
216.11923	4.7
217.20865	21.5
218.25317	5.6
219.22763	26.8
220.19244	7.8
221.07928	34.6
222.11301	6.7
222.97449	6.7
225.17999	27.3
226.52097	6.4
227.19031	48.0
229.12497	55.8
231.12396	31.2
233.29614	15.4
234.41345	41.7
235.12762	11.3
236.21875	14.1
238.1586	7.2
238.99429	23.0
240.19778	10.1
241.16208	52.6
242.09619	5.4
243.12625	15.8
243.78458	2.4
245.19296	56.0
247.28583	38.5
250.27914	24.8
251.03094	18.8
252.12479	16.2
253.54736	11.4
255.08722	25.8
256.11578	5.1
257.10522	34.9
259.3475	19.5
260.14218	48.5
261.12494	68.1
262.22672	213.9
263.48514	29.7
264.23856	18.7
265.2381	19.5
266.13229	12.9
267.09842	18.7
268.35324	3.9
269.15112	10.7
270.98135	49.3
273.25049	11.0
273.9043	14.9
275.17798	65.6
276.22705	28.1
277.2948	33.7
278.16193	75.5
279.11349	66.0
280.23495	112.2
282.21002	2.9
283.06946	20.6
285.06174	31.4
286.11032	8.5
287.11325	78.7
288.306	10.0
290.17938	3.0
291.17508	25.9
292.08224	18.6
293.32504	10.9
294.19461	22.5
295.20627	23.2
296.35809	10.8
297.17929	14.9
298.01855	9.8
299.18243	3.1
301.12112	21.7
302.14429	13.4
303.17853	45.9
304.2843	97.8
305.23697	32.1
306.1857	25.0
306.93454	5.4
308.22485	2.3
311.28146	20.9
314.12592	12.5
315.29767	82.3
316.26758	22.7
317.20062	84.0
318.17068	30.5
319.25681	22.3
320.20654	21.8
321.3613	8.2
322.34314	17.1
324.25708	13.2
325.21545	73.7
327.22623	3.6
328.15961	15.1
329.28802	240.7
330.31689	55.5
331.18701	39.2
332.2034	145.6
333.20084	82.9
334.46121	78.5
335.64545	22.1
337.33777	5.2
339.27603	45.6
341.15305	168.3
342.06595	18.6
343.37219	22.6
345.34573	23.5
346.34689	78.0
347.28983	140.2
348.20322	38.7
349.31509	26.1
350.19205	45.8
355.41348	24.4
356.30011	125.0
357.12616	603.1
358.34393	26.1
360.48584	12.7
361.98077	9.4
363.12128	13.9
364.21194	59.0
366.28702	8.0
367.20319	8.4
373.35092	315.2
374.30466	1020.4
375.2276	1372.4
375.92618	25.6
377.27295	15.1
377.99438	8.6
383.79037	26.9
384.4523	14.1
387.56946	2.5
391.22763	1189.1
392.25916	411.0
393.28201	110.5
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H4J
PEPMASS=392.22702
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -43.0835; buddy atomic difference: -8C, -9H, 1N, 3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H4J
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H4J
SCANS=942
ADDUCT=[M+H]+
EXACTMASS=391.219720263672
FORMULA=N/A
SPLASH=splash10-05ds-1529000000-a42ae9e4c37f092a6c2c
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap Velos
IONIZATION=ESI
CHROMATOGRAPHY=LC
71.13754	22.6
73.14079	6.3
83.16702	23.9
84.11114	5.4
85.09552	31.9
88.15088	10.7
91.02156	16.6
93.15154	15.6
95.12231	41.5
97.04557	188.6
98.11016	9.9
99.00346	267.1
100.10336	10.9
101.1303	116.3
103.02925	7.8
105.07865	5.5
107.09438	18.1
109.12991	29.5
111.09032	137.4
113.09071	345.6
114.98581	203.6
119.08891	25.2
121.12814	60.0
122.23608	24.2
123.01986	142.2
124.20012	2.8
125.11848	53.0
125.80736	5.9
127.09866	98.9
128.95963	11.9
131.07336	70.9
133.45149	9.7
135.2804	27.5
136.16949	12.2
137.0504	54.4
138.09274	7.7
138.99498	38.8
140.24745	2.7
141.13953	65.1
143.22943	35.9
147.12152	7.4
149.01532	43.0
150.09979	41.1
151.07733	37.5
152.04868	8.8
152.99782	59.3
154.37172	7.6
155.0912	35.4
156.10727	13.4
157.02682	279.9
159.21928	42.6
160.24107	21.5
161.0892	21.7
162.25266	16.6
163.11172	19.1
164.24634	45.5
165.10608	28.3
167.0071	69.2
169.12738	128.4
170.59314	25.0
171.21158	94.1
172.39011	3.0
173.11494	22.7
174.33304	9.6
175.08231	22.3
176.1467	22.0
177.13644	22.2
178.31061	5.4
179.12241	4.3
181.11263	12.9
183.21188	15.0
185.17346	74.0
187.21481	20.6
188.30569	4.3
189.32442	14.8
190.27196	26.2
191.16669	44.5
193.23724	27.6
194.16748	25.6
195.28479	29.4
196.15906	12.8
197.09171	25.8
198.46738	3.5
199.23276	4.3
201.05249	39.7
204.28375	7.0
205.18066	9.9
206.11334	11.6
207.29077	27.4
210.25333	20.3
211.19238	25.3
213.15482	4.9
214.19394	40.0
215.07278	35.5
216.39243	3.5
217.16272	12.3
218.1391	28.8
219.21628	14.9
220.30405	24.0
221.23904	43.9
223.35455	12.9
225.53876	3.7
226.18997	6.5
227.32941	15.4
228.22101	6.0
229.05856	26.8
229.69867	7.2
232.08435	19.2
233.29089	18.5
234.15005	17.6
235.10974	40.7
236.18103	8.8
237.24658	6.6
238.01535	4.0
239.22772	24.0
241.21115	15.9
242.36322	12.0
243.17697	81.1
245.2822	21.2
247.06198	5.8
248.15048	9.2
250.08273	12.4
251.13254	16.9
253.29849	9.4
255.19421	18.3
256.09869	4.8
257.08609	36.2
258.24384	4.2
261.58734	17.7
262.28271	87.9
265.15341	10.3
266.18869	17.3
267.23117	8.2
268.32709	8.7
269.10962	3.7
269.90683	7.5
271.15536	46.4
272.15451	5.7
273.16959	3.3
276.06705	18.3
277.50311	33.9
278.31015	20.6
279.15289	49.5
280.19666	42.4
282.31531	5.0
283.40933	3.6
284.25015	15.3
285.25125	38.8
287.35861	11.6
289.21106	10.8
290.15869	19.0
291.20361	3.4
292.22192	32.7
293.1846	16.2
294.28763	36.6
295.32907	26.8
296.14435	7.8
297.16772	10.3
299.15811	13.7
300.44919	32.6
301.3432	14.3
302.20328	8.7
303.37387	19.8
304.03372	6.2
306.29944	17.8
307.15686	9.6
307.99039	5.5
309.10907	4.2
310.241	6.5
311.37573	8.0
314.38528	27.4
315.19901	32.9
316.22198	10.6
317.39029	25.0
318.29568	53.8
320.2558	22.5
323.25409	10.0
325.26382	23.8
327.21487	9.0
328.29758	28.2
329.2807	120.0
330.38791	17.0
331.23065	10.9
332.21323	91.7
333.28958	19.2
334.22006	77.0
335.34671	16.0
337.03723	920.1
338.24893	8.2
339.27939	24.9
341.19098	109.5
343.07462	10.0
344.1514	5.7
346.18768	61.3
347.29697	480.2
348.30978	35.5
349.42441	17.0
350.46664	19.5
351.2431	5.4
355.56866	73.9
356.3429	85.4
357.11993	470.5
359.75455	21.0
361.05115	7.5
364.63049	22.0
365.89807	3.5
369.12674	11.0
373.22375	119.9
374.25668	967.9
375.15585	1132.7
380.46597	3.8
382.73306	24.0
383.76678	18.0
384.38531	17.9
391.20343	136.8
391.87238	2.4
392.50717	4.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H4K
PEPMASS=392.227173
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -43.0833; buddy atomic difference: -8C, -9H, 1N, 3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H4K
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H4K
SCANS=943
ADDUCT=[M+H]+
EXACTMASS=391.219872851563
FORMULA=N/A
SPLASH=splash10-0006-0329000000-bc5dec026dd5377a04a5
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap Velos
IONIZATION=ESI
CHROMATOGRAPHY=LC
69.23038	25.6
71.14082	20.2
71.84588	11.0
79.16716	6.5
81.02487	21.1
83.09666	9.7
85.14769	25.3
87.17305	10.8
88.22466	6.7
91.03214	12.2
93.09431	20.2
95.1723	116.2
96.10001	8.8
97.09612	315.8
99.06041	448.2
99.81794	3.0
101.14922	157.9
105.5972	4.0
107.12291	27.7
108.12721	7.2
109.13867	133.1
111.13589	153.6
113.09744	407.1
114.16021	6.6
115.13217	207.3
116.01561	8.8
117.19771	15.2
119.18096	9.2
121.16243	73.6
122.03468	2.0
123.15534	291.5
124.48768	28.2
125.16908	160.9
127.1263	182.0
128.06764	6.6
129.13266	11.8
130.26578	5.3
131.1011	89.6
132.18025	13.6
133.21088	2.7
135.11407	51.6
137.07111	89.2
138.2124	28.0
139.09354	106.4
141.06567	154.6
142.1196	7.5
143.13507	29.0
145.11206	39.1
147.11496	23.0
149.07841	136.1
150.08783	57.0
151.20491	38.4
152.05544	12.5
153.18541	106.9
154.06337	9.2
155.09247	79.2
157.06421	430.1
158.05962	24.1
159.12793	67.3
162.16745	24.9
163.2619	27.5
164.16956	61.4
165.11972	41.3
166.22388	11.9
167.08557	57.4
168.24799	18.1
169.10629	100.2
170.44763	40.2
171.20647	176.7
172.15176	3.7
173.21951	34.9
174.19115	22.6
175.18416	41.2
177.15021	62.6
178.15816	29.4
179.17841	36.8
180.01616	27.1
181.21304	83.5
183.21402	52.0
185.13272	64.5
187.2037	126.9
188.18228	5.5
189.15274	52.9
190.26767	11.7
191.18271	33.5
192.20154	21.0
193.21967	26.1
194.19083	19.4
195.03815	21.4
196.05908	7.3
197.11951	48.3
197.95239	12.4
199.15051	55.2
200.27002	17.8
201.38727	11.0
202.28119	23.1
203.20374	26.0
204.34119	44.6
205.21078	19.7
206.24835	66.7
207.14175	7.3
208.27271	4.9
209.28241	23.0
211.05853	37.1
213.11801	20.8
214.17743	5.2
215.0719	74.6
216.24274	7.3
218.17026	17.7
219.13425	75.1
221.21765	22.5
222.21811	63.0
223.24298	18.2
225.03506	11.0
226.18976	5.4
227.36099	35.7
229.25104	74.0
230.18539	8.3
231.10855	10.2
232.09357	56.8
233.21521	18.4
234.32471	10.3
235.09622	23.3
236.26123	40.3
237.23621	15.9
238.26025	34.4
239.02454	44.3
240.25644	3.9
241.26965	12.1
242.29739	9.2
243.19577	54.1
245.16269	54.3
246.28986	14.5
247.26608	13.6
248.14706	51.9
249.2933	26.3
250.2345	10.3
251.24905	29.9
252.29636	5.2
253.08389	18.4
255.12042	17.2
256.2312	9.7
257.20752	38.7
259.10141	3.6
260.08157	48.1
261.32462	55.2
262.19424	261.0
263.3443	61.1
264.08197	53.9
266.18869	4.3
267.20584	7.5
268.41034	4.3
269.20581	23.6
270.90475	23.5
274.2507	33.6
275.34573	14.1
276.13699	42.9
277.10269	67.2
278.32516	77.2
279.34583	107.8
280.22562	106.8
281.14859	15.9
282.31973	6.1
285.28653	8.6
285.96506	12.5
287.20642	22.2
288.25381	41.6
289.28207	33.8
290.29205	19.4
291.25943	26.7
292.13327	32.0
293.09152	64.4
294.17221	8.7
295.15244	36.7
296.08795	30.7
297.19891	7.7
299.19681	16.1
301.23862	87.1
302.30023	9.7
303.17853	58.1
304.29938	48.1
305.22479	62.3
306.24109	15.6
307.19559	18.1
308.16907	14.1
310.61072	6.0
311.33374	13.6
314.02402	17.9
315.14252	68.9
316.51074	42.9
317.37717	21.6
318.16205	19.5
319.19424	18.6
320.37711	29.7
321.26581	19.9
323.32416	6.4
325.2399	70.0
325.90271	10.5
327.29187	22.6
328.49728	34.2
329.27756	309.4
330.29437	73.8
331.30463	69.4
332.33249	231.6
333.2178	114.8
334.29517	99.9
335.1572	22.7
336.18481	36.9
338.1911	29.5
339.23758	56.3
340.50089	12.7
341.26248	189.7
345.29651	34.2
346.33688	51.1
347.29279	111.3
348.29355	46.8
349.36151	68.8
350.28381	13.6
351.27618	6.0
353.35413	7.2
355.17648	19.7
356.31854	156.1
357.18063	420.2
357.99814	3.8
361.28723	8.5
362.33627	58.8
364.26956	59.5
365.28937	22.3
369.34406	12.1
371.48096	6.7
372.29636	3.9
374.2103	1402.8
375.237	1797.7
376.12106	15.7
377.3934	7.9
383.47845	43.0
384.29617	83.0
391.30365	2686.9
392.24411	1540.5
393.19131	770.0
393.86255	18.5
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H4L
PEPMASS=392.227203
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -43.0833; buddy atomic difference: -8C, -9H, 1N, 3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H4L
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H4L
SCANS=944
ADDUCT=[M+H]+
EXACTMASS=391.219903369141
FORMULA=N/A
SPLASH=splash10-05dl-1539000000-e6da36088d0e723cd2f9
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap Velos
IONIZATION=ESI
CHROMATOGRAPHY=LC
69.11963	10.4
71.06786	33.9
72.30093	4.0
73.12581	6.9
79.24285	12.0
82.25035	4.8
83.18391	16.5
85.14988	13.8
88.20322	2.8
89.17389	3.6
91.14355	13.0
93.06947	21.7
95.10272	70.0
97.14706	277.0
98.0105	3.3
99.07103	359.5
100.28295	25.8
101.07371	139.6
102.31081	5.3
105.1335	12.0
107.15696	30.1
109.02821	118.5
109.91521	6.8
111.21028	199.6
112.14719	14.5
113.05003	459.9
114.21245	46.3
115.09239	214.2
115.88799	11.2
117.30151	21.7
118.25008	2.2
119.17687	19.3
120.30396	2.5
121.13588	51.2
123.15102	151.9
124.17419	10.0
125.11024	99.9
126.0164	10.2
127.0822	104.0
129.14316	28.8
131.09531	92.1
133.2894	17.8
134.18382	5.0
135.20483	54.9
137.10834	67.6
138.09938	19.8
139.13858	69.6
141.08615	123.8
143.08139	72.8
145.13174	38.8
147.13751	28.4
148.16386	45.0
149.12607	158.7
150.19565	55.4
151.14603	32.5
152.18237	18.0
153.05362	28.5
154.10582	17.8
155.19518	108.8
157.07239	397.4
159.12616	50.7
161.08778	14.3
162.26613	14.1
163.23154	40.5
164.04585	24.3
165.19545	44.8
167.18272	95.4
168.21021	10.1
169.05856	145.0
170.19208	4.1
171.19611	163.1
173.25748	50.5
174.12402	11.7
175.1617	25.7
176.24823	8.3
177.13806	28.3
178.14476	9.3
179.23499	25.1
181.17487	69.9
183.0123	39.5
183.84695	7.8
185.34315	49.5
187.21452	45.8
188.18253	6.9
189.41068	13.7
190.21097	12.8
191.27451	34.5
192.21548	14.9
193.1348	12.5
194.11362	17.4
195.15817	22.7
196.18613	12.6
197.32281	56.2
198.24695	3.1
199.1257	47.0
200.23111	10.5
201.18283	29.7
202.38171	8.4
203.25467	13.5
204.18762	29.7
205.27536	13.9
206.13513	26.2
207.25369	14.3
208.27524	7.9
209.19415	26.8
210.2782	20.7
211.07678	5.1
212.10568	12.2
213.17056	32.0
214.21317	15.1
215.21011	36.1
217.22119	24.1
219.21054	58.4
220.25156	24.0
221.12717	56.0
222.11771	39.7
223.20911	37.6
224.06894	23.6
225.32208	14.5
227.11212	33.2
229.17197	38.6
231.13055	24.2
232.10257	2.3
233.12555	11.3
234.23975	49.6
235.30005	44.4
236.2988	39.5
237.35803	10.7
238.22983	19.8
239.20694	10.3
241.18845	25.5
242.35184	20.8
243.18753	56.9
244.31702	14.5
245.40616	49.2
246.11389	4.4
247.19131	20.6
248.26843	9.7
249.22818	43.6
251.2959	2.4
252.44635	37.6
253.13745	10.9
254.44034	6.1
255.31448	16.9
256.1261	6.0
257.15585	25.4
258.27441	7.1
259.12195	7.7
260.31125	37.3
261.23093	20.9
262.26712	177.0
263.19913	6.0
264.25366	8.4
265.09677	21.5
266.44077	15.5
267.33755	19.3
268.10538	13.0
269.10986	24.4
270.97067	47.5
272.32153	32.1
273.27286	11.3
274.19815	4.1
275.20001	12.1
277.36053	35.9
278.29816	71.6
279.18799	127.8
280.27808	202.0
281.24207	17.1
282.19867	5.4
283.12549	35.7
284.25452	4.8
285.04062	9.4
285.87524	8.3
287.20135	31.5
288.24649	23.1
289.27588	6.8
290.27286	14.0
291.52335	25.6
292.38931	16.9
293.04666	18.9
294.20035	8.5
295.35211	43.0
296.24744	52.7
297.22534	38.2
299.12109	19.2
300.29956	12.7
301.23639	21.7
302.0575	11.6
303.17194	37.3
304.23245	78.6
305.16287	40.5
306.25089	25.1
307.28854	13.2
308.33987	5.2
309.17859	21.8
311.27023	25.2
312.14996	6.6
313.19638	15.1
314.19904	40.8
315.24188	110.7
316.70853	12.0
317.35522	55.9
318.14902	27.8
319.45016	30.5
322.19968	20.0
323.39041	8.7
325.29584	41.5
327.18585	15.4
328.61758	41.5
329.28976	242.0
330.36292	89.7
331.3725	52.2
332.27155	166.8
333.40744	37.6
334.30032	136.8
335.17722	30.5
336.38766	32.8
337.68631	8.1
339.2901	63.9
340.35291	6.5
341.33765	169.5
343.11722	7.7
344.16608	19.5
345.38104	44.9
346.42422	108.0
347.29404	83.9
348.25012	35.8
349.20493	38.2
350.08728	52.6
351.10754	16.9
355.2955	54.9
356.28674	94.8
357.23624	485.7
358.05032	9.6
358.69278	3.4
361.40195	20.1
362.45853	15.2
363.37219	21.3
364.39282	53.2
366.26718	7.6
373.34006	294.3
374.35196	1019.7
375.22595	1522.6
376.17358	24.5
377.37088	9.1
384.1694	37.3
391.31097	1142.3
392.36612	256.7
393.30118	104.7
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H4M
PEPMASS=392.227203
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -43.0833; sirius atomic difference: -12C, -15H, 1B, 2F, 6N, -1O; buddy atomic difference: -8C, -9H, 1N, 3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H4M
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H4M
SCANS=945
ADDUCT=[M+H]+
EXACTMASS=391.219903369141
FORMULA=N/A
SPLASH=splash10-002f-1429000000-61ab53f85bf9aa3561b6
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap Velos
IONIZATION=ESI
CHROMATOGRAPHY=LC
71.13155	58.9
72.14555	19.3
73.24899	10.2
83.12357	29.4
85.01215	45.8
87.10382	4.4
90.99066	4.0
93.12164	50.8
95.14909	82.1
97.15512	327.2
98.15079	14.0
99.06139	424.8
100.25723	5.4
101.12947	118.6
102.05154	7.9
103.18674	7.5
105.16049	28.2
107.18614	28.2
108.12491	7.2
109.18181	79.4
110.12436	19.4
111.15892	149.5
111.99463	3.6
113.14401	347.6
114.42776	34.2
115.06757	187.6
119.17693	14.4
121.12611	38.7
122.00703	23.2
123.15925	109.9
125.11722	142.5
126.09262	9.4
127.09984	193.7
128.15898	3.0
129.09671	50.6
130.27496	12.2
131.10909	36.7
132.00098	4.8
133.07123	6.2
135.13461	34.0
136.37759	4.6
137.07202	77.0
138.11353	14.5
139.17627	95.6
139.93146	6.0
141.13159	111.7
142.26208	2.7
143.08417	28.1
144.09454	14.0
145.08127	7.9
146.26227	18.7
147.17905	22.8
149.06474	187.2
150.09879	40.2
151.13327	50.6
152.18359	7.2
153.21301	85.1
155.22104	72.4
157.04243	550.8
158.18008	11.1
159.07339	54.5
160.1167	5.2
161.28249	26.1
163.23738	25.4
164.12036	10.7
165.16742	80.8
166.24294	2.7
167.21225	78.9
168.28665	25.5
169.17943	115.0
171.21848	108.4
173.19543	61.6
174.15343	8.2
175.23138	58.2
176.12482	20.8
177.21649	46.3
178.25266	15.3
179.21707	65.5
180.10561	9.3
181.11975	25.9
183.15732	29.8
184.26955	31.9
185.08383	47.3
186.19553	8.3
187.11922	77.9
188.29517	5.0
189.0618	42.0
190.0679	18.8
191.02631	39.1
192.0379	27.3
193.01289	27.2
194.30511	51.0
195.16965	40.9
196.32697	7.3
197.30811	10.2
198.37909	9.5
199.18701	8.7
201.21701	25.4
202.32578	44.4
204.12836	69.6
205.07523	40.3
206.17816	8.2
207.28635	43.1
208.26987	9.9
209.26041	19.6
211.22791	50.4
213.13712	72.2
215.16776	11.7
216.2666	11.5
217.27032	32.3
218.10916	24.0
219.22687	44.2
220.26208	29.1
221.21899	28.5
222.26688	47.5
223.22922	41.7
224.28674	4.2
225.14728	11.7
226.34119	24.2
227.21268	58.4
229.39523	58.0
231.06845	20.4
232.27753	5.2
234.1138	13.3
235.19351	18.7
236.22464	24.1
237.10193	22.3
238.23935	21.7
239.03738	30.3
241.28699	22.0
243.14886	75.9
244.9585	54.3
246.34723	28.4
247.31482	34.0
248.104	8.5
250.0694	16.5
250.97147	17.7
252.37216	46.1
253.71857	22.1
255.10892	5.7
256.06906	32.9
257.2655	23.2
259.08582	22.4
260.11279	11.5
260.90796	4.9
262.18576	193.8
263.16669	11.4
264.12323	28.5
265.26825	33.5
266.13455	9.3
268.35254	6.0
269.1579	34.1
270.37976	47.3
271.12457	34.6
272.19717	43.0
273.57709	22.9
274.36469	14.7
275.27203	42.2
276.21515	36.7
277.18958	23.4
278.29678	49.8
279.24338	103.2
280.24954	185.0
281.19064	4.4
282.26227	5.4
283.22876	2.9
284.58563	9.4
285.43344	24.6
287.21338	19.1
288.2554	27.5
289.30573	12.6
290.33563	32.2
291.28723	26.5
292.24203	32.6
293.25714	39.2
294.11426	28.8
295.21667	39.5
296.53772	20.3
297.23083	28.7
298.27505	6.7
299.07407	11.2
300.27008	15.6
301.25708	68.9
302.23395	15.1
303.10852	23.5
304.29028	42.9
305.39835	9.6
306.26483	8.0
307.11084	13.7
309.37048	7.0
312.50949	8.6
313.29895	7.1
314.36069	50.5
315.3284	125.3
316.36996	5.1
317.28235	102.6
318.2706	33.0
321.22012	7.9
325.36377	60.7
327.33582	50.0
328.42499	62.9
329.28812	184.5
330.20642	48.1
331.24985	32.7
332.27081	221.9
333.2851	43.7
334.31787	46.5
335.26828	25.4
336.29364	7.3
339.27426	9.9
341.30252	162.2
344.05634	2.8
345.38745	51.7
346.41031	120.9
347.29953	111.5
348.30606	41.0
349.28299	35.7
350.34091	48.1
351.63644	10.6
354.87265	9.5
356.17328	79.7
357.2616	456.4
358.22147	17.6
360.716	24.0
362.25198	37.4
363.40561	27.7
364.31421	47.7
365.18137	7.7
373.44785	100.9
374.29568	928.4
375.202	1633.3
376.15195	32.8
377.40643	8.9
384.18121	65.9
391.24994	1712.2
392.35822	810.2
393.35071	304.8
394.20517	3.7
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H4N
PEPMASS=392.227264
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -43.0832; sirius atomic difference: -9C, -9H, 3N, 1S; buddy atomic difference: -8C, -9H, 1N, 3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H4N
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H4N
SCANS=946
ADDUCT=[M+H]+
EXACTMASS=391.219964404297
FORMULA=N/A
SPLASH=splash10-00fr-1639000000-9ff8fb0a0f67d4f20115
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap Velos
IONIZATION=ESI
CHROMATOGRAPHY=LC
67.16054	3.4
71.08591	14.8
73.25597	3.2
78.33852	7.0
83.17458	29.4
85.15365	29.0
87.09674	22.6
88.34291	4.8
89.25677	4.5
91.05104	8.2
93.05546	8.7
95.14481	65.5
97.15164	182.7
98.0784	5.1
99.04599	265.3
100.20404	13.1
101.0515	80.2
101.67737	5.1
105.2067	11.3
107.15282	33.5
108.05368	6.5
109.10182	109.8
110.25719	8.4
111.08067	105.1
113.02926	229.1
115.02856	202.2
117.35173	14.5
118.1809	8.7
119.09186	9.6
121.08704	35.0
123.13612	178.8
124.39955	3.5
125.0598	89.2
126.04176	16.8
127.17377	103.9
128.35843	8.5
129.14194	6.2
131.03925	58.2
132.1282	4.5
132.91547	6.5
134.27652	3.2
135.19147	19.9
136.23389	14.3
137.15614	48.8
137.97595	9.1
139.13089	25.0
140.15445	6.4
141.15666	109.5
143.09135	29.7
145.08954	4.0
147.22302	46.5
148.16522	20.9
149.10098	81.6
150.05463	23.7
151.15205	23.0
152.11047	2.8
153.2005	82.7
154.25394	7.0
155.16714	83.6
156.12097	4.0
157.11441	230.8
159.18044	18.6
160.29547	9.0
161.2238	13.5
162.18805	6.1
163.21182	22.9
164.23534	36.1
165.22372	20.7
166.00461	9.7
167.06323	62.8
169.18475	127.0
170.21478	13.2
171.08319	81.0
173.21646	31.0
174.271	20.7
175.07288	28.7
176.0546	17.7
177.02258	38.3
178.24306	12.6
179.03162	23.2
180.23022	19.4
181.18631	49.8
183.2135	23.4
184.56404	6.1
185.27316	27.1
187.19577	31.1
188.07935	4.9
189.02135	9.7
190.0864	5.5
191.25645	34.2
193.27432	23.5
194.19711	14.1
195.15558	68.0
196.40686	14.4
197.24615	15.1
198.07144	13.0
199.17068	14.0
201.28015	35.8
202.18469	19.1
203.12869	12.0
204.1326	11.2
205.87808	35.8
207.33167	40.9
208.20755	9.6
209.14142	18.1
210.26276	27.9
211.16547	18.2
213.20184	12.4
215.1427	36.0
215.86246	6.7
217.14642	30.6
218.07266	18.7
219.12619	35.3
221.11084	21.2
222.1297	14.3
223.38239	37.0
224.19254	7.8
227.0278	39.2
229.34546	31.5
230.26562	14.0
231.13538	4.6
232.14752	2.6
233.1568	7.1
234.22055	17.4
235.12817	7.9
236.39771	7.9
237.24973	41.6
238.23889	25.3
239.19144	16.7
240.31894	7.5
241.15573	41.8
242.37708	16.8
243.1683	29.3
243.9068	8.5
245.12167	29.3
246.24356	6.3
247.26575	7.1
248.20044	16.4
249.1127	11.6
250.27386	3.7
253.12677	7.1
254.29407	10.0
255.13904	20.0
257.15765	27.1
259.44345	6.9
260.30942	12.0
261.20807	54.1
262.2858	63.2
263.13235	12.6
264.13895	15.3
265.17178	12.6
266.45782	3.4
267.26443	10.7
268.32803	15.2
269.24573	37.5
271.19492	4.1
272.19214	12.6
274.31625	14.6
275.19095	12.1
276.30948	14.8
277.25253	23.4
278.28217	38.9
279.13882	41.2
280.26239	24.5
280.95389	3.8
283.24677	14.5
285.29041	14.6
287.27084	37.3
288.6442	7.2
290.37439	6.6
291.28806	4.4
292.28745	30.8
294.33829	23.8
295.20953	19.0
296.18634	6.5
297.21378	7.9
299.20761	48.4
300.88245	26.9
301.70792	4.7
303.51416	13.6
304.38959	14.4
305.28699	21.9
306.40631	8.8
310.31516	7.0
311.11646	26.7
313.32629	8.2
314.18002	25.8
315.05698	41.5
315.66537	18.0
316.34885	25.1
317.19775	36.3
318.21744	23.3
320.36047	36.9
321.46783	7.9
323.16724	15.6
325.20175	78.4
328.38541	20.3
329.27924	155.9
330.55069	29.8
331.35837	39.4
332.35263	121.3
333.39774	25.6
334.31784	47.7
336.11874	9.5
338.21368	27.1
339.08612	22.5
341.25165	161.5
345.08179	15.3
346.31854	68.5
347.29422	48.9
348.22757	84.6
349.27872	33.1
350.31003	45.2
350.91425	9.4
354.75516	10.6
356.21802	127.6
357.13782	352.5
360.33173	24.7
361.14645	8.6
362.29431	8.6
363.84506	11.2
369.07034	12.0
373.38562	196.1
374.3205	1041.6
375.1857	1038.2
376.04684	19.5
377.27786	13.9
383.40799	3.2
384.27991	31.1
387.59381	2.5
391.31345	204.9
392.71045	49.5
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H4O
PEPMASS=392.227234
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -43.0833; sirius atomic difference: -10C, -9H, 5N, -1O, 1S; buddy atomic difference: -8C, -9H, 1N, 3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H4O
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H4O
SCANS=947
ADDUCT=[M+H]+
EXACTMASS=391.219933886719
FORMULA=N/A
SPLASH=splash10-00fs-1649000000-020352cac7318520a3b2
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap Velos
IONIZATION=ESI
CHROMATOGRAPHY=LC
69.1723	8.8
71.11619	22.4
72.25741	22.3
81.98984	20.7
82.85024	5.1
85.2252	14.8
89.11536	12.9
91.15242	11.5
91.95383	7.6
93.11366	19.9
95.18085	37.1
96.28425	2.6
97.13393	118.2
98.09201	3.7
99.07346	237.9
101.20486	55.4
105.16269	9.5
107.26277	15.0
109.13785	80.4
110.19522	10.6
111.12686	112.2
113.09142	213.3
114.16504	52.1
115.12018	96.7
119.21834	4.4
121.07084	20.3
122.17188	9.1
123.19272	99.6
124.287	23.7
125.15451	59.6
127.0377	45.0
129.05959	12.9
130.05307	7.0
131.117	40.4
132.95795	12.5
133.82689	11.7
135.15901	32.4
136.26584	4.2
137.20032	23.1
138.32597	12.7
139.15948	41.7
140.0937	3.8
141.14883	73.1
143.10791	11.1
145.0188	33.9
147.17865	5.9
149.03448	326.5
149.99768	133.1
151.16849	73.9
152.27986	4.6
153.12726	59.2
155.24239	41.7
156.51688	28.7
157.13985	165.1
159.17538	18.3
160.16904	9.0
161.09068	10.7
162.03815	5.1
163.26938	16.1
164.12642	28.9
165.26398	37.1
166.05374	5.4
166.99704	98.9
168.08159	22.5
169.11508	48.9
169.98846	10.4
171.11215	19.1
173.11487	50.3
175.19754	21.0
176.29535	18.6
177.2178	19.2
178.13377	16.9
179.13843	42.2
180.49393	5.8
181.34076	15.9
182.19373	18.2
183.14528	17.8
185.25519	26.2
187.0954	36.0
188.26285	7.9
189.05193	11.7
191.16818	26.5
193.2742	8.4
195.19543	53.3
196.14655	4.9
197.23526	17.2
199.20114	3.0
201.16708	18.0
202.23416	5.2
205.16043	26.6
208.18185	5.7
211.20694	11.2
215.25861	27.5
217.27142	5.7
218.28986	7.5
219.23575	63.6
220.27878	2.6
221.25125	45.5
222.26276	29.5
223.21301	19.5
227.16986	32.3
229.55634	2.7
230.18375	5.5
231.10825	33.3
232.32654	14.7
233.37253	16.7
234.27158	34.2
235.24744	26.0
236.26495	5.2
237.23203	32.2
238.54807	12.1
241.07077	27.4
243.20166	15.5
244.34943	18.8
245.24734	13.9
246.4184	29.4
247.20505	6.9
248.56015	16.9
249.24881	4.8
250.35425	4.7
251.16919	7.7
253.23453	11.9
254.3685	7.3
257.11911	24.2
259.21298	4.3
261.46353	29.6
262.21301	70.8
263.53601	25.7
264.31821	10.6
265.29306	7.1
266.24588	9.8
267.10434	9.2
268.24948	28.8
269.37451	11.9
271.49258	21.6
274.37726	6.8
276.17545	23.2
277.23529	12.4
278.32526	78.5
279.29117	155.0
280.18619	297.7
284.35217	6.0
287.19043	5.3
289.24963	10.2
290.6355	18.8
291.35992	52.6
292.27286	18.8
293.27618	18.9
294.45752	25.8
295.30109	58.4
297.33368	32.3
299.36639	22.3
300.35336	2.9
301.30725	15.0
302.19611	6.7
303.15616	29.6
304.15857	17.6
305.34589	21.6
306.586	19.2
307.35794	16.4
308.99493	14.5
310.06534	12.4
311.10687	5.4
315.43222	43.5
317.38843	27.4
318.40204	27.5
320.40729	13.1
321.15332	10.7
322.42053	4.1
323.39792	12.1
325.2381	22.3
327.84689	17.9
329.28964	125.6
331.28851	38.2
332.30539	116.6
333.30078	53.9
334.23831	41.7
335.27048	7.9
336.1973	22.9
336.93988	15.9
338.19891	18.0
339.35178	16.7
341.21118	60.3
343.3266	10.3
345.3924	41.4
346.31915	57.1
347.3006	20.8
348.36511	8.8
349.73608	38.9
350.44	6.0
351.3248	5.3
355.64783	77.8
356.53461	67.3
357.23239	191.6
363.67236	38.8
364.37466	34.0
369.2095	40.4
372.34305	4.8
373.39682	227.6
374.32092	816.7
375.24747	667.7
376.01877	11.2
377.27222	17.9
382.39905	18.7
384.46066	12.1
391.27573	340.4
392.30994	49.7
393.25613	17.9
671.52802	8.5
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H4P
PEPMASS=392.227386
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -43.0831; sirius atomic difference: -7C, -13H, 5N, -1O; buddy atomic difference: -8C, -9H, 1N, 3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H4P
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H4P
SCANS=948
ADDUCT=[M+H]+
EXACTMASS=391.220086474609
FORMULA=N/A
SPLASH=splash10-0006-0429000000-3bec0353493c6643f7da
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap Velos
IONIZATION=ESI
CHROMATOGRAPHY=LC
67.25349	18.7
71.25222	38.4
72.11525	9.1
73.41104	5.9
81.16155	9.1
83.22408	15.6
85.15442	22.4
87.25114	4.9
88.1938	7.4
91.12837	7.0
93.23208	37.5
94.05858	5.1
95.19198	73.1
97.05638	399.9
97.93651	26.7
99.11241	394.8
100.12948	7.1
101.15848	187.9
102.14666	10.0
103.15131	18.9
105.2039	6.3
106.92657	33.6
109.14774	139.7
110.17297	7.4
111.10777	210.9
112.03122	14.0
113.07056	516.1
114.19497	30.5
115.14595	213.8
117.16473	11.8
119.11499	21.4
121.22104	37.3
122.9041	169.0
124.13052	8.5
125.09621	144.3
126.26181	22.3
127.08831	147.1
129.18008	45.4
131.15482	105.4
132.04845	7.2
133.08459	38.8
134.13216	12.3
135.12094	55.9
136.11615	5.1
137.1398	79.7
138.16129	30.1
139.17776	102.4
141.08678	175.4
142.06424	10.6
143.16782	23.5
144.07469	12.2
145.10385	18.4
146.18398	18.3
147.15527	32.7
149.04628	122.0
150.14658	44.3
152.12848	11.9
153.15486	138.1
154.03943	15.7
155.16275	50.0
156.45247	47.5
157.11227	369.3
158.11456	29.1
159.04776	9.4
161.09337	25.5
162.17282	49.7
163.8947	49.3
165.1015	103.2
166.29018	17.7
167.1411	104.7
167.80331	14.8
169.13165	131.9
171.23935	98.5
172.39871	5.6
173.23447	56.7
174.28636	6.9
175.16791	15.3
176.21149	28.4
177.15315	35.3
178.27217	10.0
179.22623	42.8
180.22177	5.1
181.12952	4.5
183.13522	66.3
184.20625	12.1
185.14304	59.9
186.08212	3.2
187.01825	55.4
189.15701	20.1
190.26109	9.1
191.2088	48.5
193.10913	33.4
194.26208	26.7
195.21466	23.7
197.17545	27.0
199.14349	18.6
201.13733	21.8
202.18088	10.7
203.11093	29.7
204.13727	53.3
205.26733	18.8
206.2522	24.7
207.11331	31.9
208.24359	4.7
209.15851	16.9
211.10242	42.7
212.23984	4.5
213.22559	18.3
214.42813	12.7
215.12674	60.9
216.05222	6.7
217.10416	13.6
218.24045	37.0
219.1127	46.4
220.2355	25.3
221.15933	28.8
222.9487	29.6
224.34998	35.1
225.27621	8.3
227.12683	85.3
228.10315	6.9
229.16415	23.1
231.20346	20.4
232.19342	13.4
233.09158	23.3
234.22717	50.3
235.26392	18.8
236.18756	4.9
238.19	16.0
239.15857	12.3
240.50134	30.1
241.29089	51.3
242.45901	11.1
243.15985	90.9
244.41638	25.2
245.19058	57.3
246.32916	25.3
247.48248	8.7
248.26691	7.6
249.23892	24.2
250.24643	16.7
251.18933	40.0
251.99374	8.8
253.35013	22.7
254.11948	27.6
257.13077	115.5
260.31784	38.3
261.14044	36.7
262.10126	163.4
262.7258	43.2
263.39282	2.8
264.23999	9.5
267.45981	11.1
268.27136	5.5
269.31836	28.7
270.75467	23.0
271.70157	16.0
273.24829	18.7
274.45715	5.2
275.22876	15.2
276.36353	38.1
277.16162	52.1
278.24225	59.7
279.2757	103.0
280.29877	58.2
281.18066	6.1
283.22885	30.8
285.19363	14.3
286.55569	11.5
287.30698	53.9
288.17584	26.9
289.38092	25.7
290.25842	24.5
291.23077	43.4
292.21094	53.2
293.306	11.2
294.13446	44.0
295.25284	34.8
296.19083	19.2
297.27713	26.2
298.49988	7.9
299.28049	9.0
301.24805	74.0
302.20206	19.9
303.41534	59.5
304.21713	57.5
305.23203	59.6
307.10974	36.7
308.10876	5.7
309.42725	5.8
310.34204	20.9
311.31271	20.5
311.93811	4.6
314.48932	14.2
315.26816	80.7
316.33191	35.4
317.17816	74.9
318.22644	61.6
319.22693	51.3
320.17639	16.8
321.35352	32.3
323.29547	20.4
325.1879	64.7
326.0546	2.2
327.34885	14.0
328.41473	39.8
329.28922	190.7
330.31488	59.0
331.42789	37.5
332.34686	212.8
333.30481	26.3
334.28036	67.7
335.32254	45.3
336.28607	6.7
339.15601	63.7
341.23117	118.5
342.14746	17.6
344.27948	13.8
345.34943	33.1
346.35397	103.0
347.2944	64.0
348.26077	50.5
349.19489	18.4
350.28693	30.1
351.35733	3.9
352.35651	8.9
354.62314	5.1
355.4187	39.5
356.2829	107.8
357.1796	680.9
358.51392	9.1
362.18408	8.4
363.27771	4.9
364.27859	34.0
365.41406	15.1
367.37787	13.0
369.3576	4.2
370.34882	11.3
373.35123	158.6
374.28275	1193.8
375.19202	1969.9
376.81546	13.0
377.48203	23.4
383.3092	3.1
384.30807	86.7
391.28775	1948.1
392.30923	1549.0
393.29861	521.2
393.98941	5.3
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H4Q
PEPMASS=392.227356
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -43.0831; sirius atomic difference: -7C, -13H, 5N, -1O; buddy atomic difference: -8C, -9H, 1N, 3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H4Q
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H4Q
SCANS=949
ADDUCT=[M+H]+
EXACTMASS=391.22005595703104
FORMULA=N/A
SPLASH=splash10-05di-1639000000-90b540f27e5e859f08f6
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap Velos
IONIZATION=ESI
CHROMATOGRAPHY=LC
71.15201	5.8
73.10453	5.6
83.1597	19.8
85.12915	19.8
88.27413	8.4
93.14961	5.8
95.12886	69.3
96.22547	3.6
97.08623	199.6
98.18104	6.7
99.07288	391.8
100.15108	2.2
101.08903	94.5
107.22367	24.1
108.09412	4.3
109.11316	116.5
110.00936	17.6
111.12867	146.8
113.00998	399.2
114.46893	30.4
115.09941	154.5
116.0789	4.0
117.05733	7.0
118.17059	9.5
119.10178	17.5
121.08179	40.4
122.23256	12.6
123.03493	81.2
124.08216	12.0
125.15347	101.5
127.04053	87.0
129.11703	47.9
131.16721	52.9
132.10649	11.0
134.1792	6.3
135.08176	12.8
136.05409	8.8
137.27325	37.7
138.14749	10.6
139.09808	65.3
139.99471	23.4
141.05444	52.4
143.1373	38.2
144.18358	4.1
145.20187	52.0
147.1524	21.5
149.03215	143.8
150.12257	49.3
151.03647	10.6
152.14688	3.6
153.15724	54.6
155.18771	50.1
156.11249	11.8
157.03583	269.0
158.15594	6.0
159.35855	38.0
160.17934	3.8
161.06152	3.3
162.19263	32.5
163.03543	11.0
164.2092	47.2
165.18124	17.8
165.98865	8.3
167.18961	43.4
169.22699	91.3
171.15924	129.2
172.22388	3.3
173.11728	21.0
175.21301	21.6
176.25685	23.5
177.30783	7.4
178.16856	17.9
179.23123	17.4
180.04341	21.4
181.10706	19.4
183.13451	21.4
185.34192	13.9
187.25128	81.5
188.21849	28.1
189.1312	6.8
190.23511	28.4
191.17593	35.0
192.21205	4.2
193.08162	10.1
195.16006	12.0
196.06259	8.8
196.99402	6.6
199.12863	24.5
201.02457	12.3
202.23276	3.9
202.92685	13.1
204.16824	40.3
205.49234	9.6
206.17258	22.7
207.16595	10.0
208.20712	29.4
209.39551	14.3
211.12643	35.8
212.18491	11.8
213.08917	7.5
213.89157	4.7
215.28891	10.2
217.11124	27.1
219.22827	64.0
221.41486	9.4
222.23416	7.6
223.15717	15.2
225.25757	6.3
227.23419	20.4
228.20285	17.7
229.21747	26.8
231.00101	20.3
232.24487	16.2
235.28622	8.2
236.31076	9.0
238.13293	27.2
239.56924	54.1
241.25937	28.1
243.15363	22.3
244.37277	6.3
245.17252	64.9
247.33307	6.4
250.159	5.7
251.31223	39.7
252.11182	10.1
253.2179	14.5
254.80591	3.0
257.11487	37.6
259.34262	11.0
260.32996	14.8
261.0885	37.7
262.24432	54.7
264.28226	22.2
265.32532	20.2
266.33121	7.5
267.25174	17.0
269.24979	8.4
271.34891	29.8
272.11316	23.4
273.0687	33.0
274.09549	20.0
275.31195	6.2
276.19647	15.5
277.22794	19.8
278.18503	70.1
279.22382	43.4
280.27307	103.0
281.19205	8.0
283.07486	7.5
284.10788	13.7
287.30569	32.5
288.12469	29.3
289.00565	21.8
290.34265	10.2
292.24692	28.2
293.22263	28.8
294.21097	30.2
295.04962	19.9
298.27237	3.5
299.14203	11.7
300.25214	3.2
302.29504	6.4
303.24655	31.4
304.35706	50.4
305.39371	19.3
306.19363	10.1
307.37613	5.4
309.16028	4.7
311.37238	35.5
313.34454	9.0
314.20554	33.2
315.1944	40.1
316.34354	41.7
317.21463	33.6
318.31543	61.4
320.15393	23.6
321.05142	19.7
323.24503	6.5
325.20004	66.6
327.32419	22.1
328.21146	12.1
329.27792	116.9
330.30225	42.4
331.19034	15.2
332.34286	113.2
333.37491	42.5
334.29379	59.3
335.21472	22.6
336.29312	12.2
339.32217	3.6
340.67557	26.0
341.33423	128.4
345.21741	21.9
346.29633	74.9
347.28772	27.2
348.3577	42.4
349.32803	34.1
350.32776	52.0
351.24341	11.9
355.32236	7.8
356.46304	112.3
357.29443	371.4
358.48108	16.6
360.43976	15.4
362.34888	16.1
364.31223	16.4
365.06058	8.7
373.38336	123.9
374.26984	773.6
375.18958	1202.7
375.86011	6.2
377.25629	5.6
384.33182	45.7
391.33835	205.0
392.39371	27.2
393.35629	47.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H4R
PEPMASS=392.227478
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -43.083); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H4R
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H4R
SCANS=950
ADDUCT=[M+H]+
EXACTMASS=391.220178027344
FORMULA=N/A
SPLASH=splash10-05dj-1749000000-08529ecf9dc9bc2061c8
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap Velos
IONIZATION=ESI
CHROMATOGRAPHY=LC
67.28529	3.7
71.12647	65.3
72.18833	3.9
73.14979	8.4
81.36	7.2
83.19085	9.5
85.2169	53.2
87.09378	4.4
89.03448	19.2
91.2316	12.3
93.03848	21.0
95.25784	72.4
97.11388	175.2
99.04641	351.9
99.87141	9.5
101.08536	135.6
105.23482	8.9
106.11453	3.7
107.12431	15.9
108.10297	9.6
109.13617	115.6
110.01706	8.2
111.15789	121.5
112.19547	5.6
113.17042	355.6
114.25739	45.3
115.12773	150.6
117.06397	16.2
119.0927	7.1
121.10631	36.3
122.27493	4.4
123.09818	212.9
124.20227	12.9
125.15161	85.0
126.15175	12.3
127.11702	143.3
128.15018	21.7
129.12177	37.3
131.10632	68.6
132.2944	7.6
133.17278	15.0
134.02538	2.9
135.04382	26.1
137.08609	88.4
138.15894	27.7
139.1333	59.7
140.10014	2.9
141.14487	110.5
142.22755	11.3
143.10146	15.3
145.14491	38.3
146.21964	4.0
147.16818	31.2
149.02388	535.7
150.05383	268.8
151.14113	13.5
152.13953	14.6
153.17654	44.6
155.08495	34.1
157.07108	352.6
159.19257	13.9
161.12146	25.5
163.121	61.1
164.23392	12.7
165.20859	36.2
166.24896	4.6
167.11972	169.3
168.15288	48.5
169.20786	75.9
170.16867	14.4
171.20636	91.3
173.13422	34.7
174.02333	8.8
175.24271	43.3
176.47899	8.8
177.12366	30.7
178.15417	17.0
179.04443	12.6
180.12006	3.8
181.1333	54.7
182.12244	2.2
183.1095	26.8
184.22879	16.4
185.16214	76.7
187.20642	52.8
189.21481	13.9
190.33585	14.6
191.26927	44.8
192.13159	15.2
193.12109	21.7
194.09137	22.4
195.21808	101.4
196.14554	10.2
197.25967	11.1
198.26926	3.8
199.18585	45.2
202.37048	11.6
203.32849	23.5
204.1756	15.5
205.1701	24.9
206.13535	34.3
207.28131	13.0
208.11993	25.0
209.21124	86.7
209.92889	8.6
211.16595	16.6
213.30252	10.0
214.05457	6.1
215.20859	40.5
216.37921	4.7
217.30627	23.8
218.53601	20.1
219.1684	46.2
220.20004	4.5
221.25275	16.9
222.25	16.3
223.08493	11.4
224.29758	17.8
225.15942	22.2
226.19421	9.4
227.16925	47.4
229.65436	6.0
230.35593	14.5
231.33575	14.3
233.44119	5.2
234.26413	61.6
235.12146	14.8
236.1785	12.1
237.13205	10.1
238.47815	3.7
239.20743	48.8
241.13913	24.9
243.11542	41.0
244.19998	9.5
244.81628	5.0
247.25006	50.4
248.27203	21.5
249.29886	64.5
250.10559	4.9
251.61392	25.5
252.21683	13.0
255.08481	33.8
257.21017	28.7
258.41495	7.9
259.1864	13.1
260.38776	28.3
261.20859	78.3
262.13052	145.5
263.15164	33.1
264.40674	23.8
265.30225	3.4
266.13477	14.4
267.21399	33.3
268.35281	2.9
269.24094	31.8
270.392	22.6
271.18561	19.7
272.2117	26.7
273.2486	19.5
274.24933	3.2
275.14578	16.3
276.20157	48.8
277.26193	37.8
278.2326	33.9
279.1181	216.6
280.23624	498.4
281.25363	34.5
283.29892	27.2
284.25217	5.2
285.38464	55.8
286.57874	20.6
287.18427	14.1
288.24319	20.2
289.08807	25.6
290.311	16.7
291.19818	17.7
292.30804	31.3
293.10437	24.1
294.22531	33.1
295.18054	30.6
296.26294	8.5
297.26758	21.0
298.80927	19.3
299.4379	6.0
300.27216	7.1
301.25183	34.0
302.22821	12.1
303.15851	20.3
304.12076	49.2
306.29251	33.8
307.27313	36.8
308.21838	5.6
310.27786	17.9
311.2373	38.4
313.26089	22.9
314.26361	20.4
315.24945	114.5
317.06412	70.3
318.25589	57.1
319.37927	13.9
321.35428	6.1
322.23792	18.6
323.2258	12.7
325.35855	29.0
327.1709	8.6
329.28323	126.2
330.46451	32.0
331.42938	34.8
332.28973	125.6
333.36099	130.8
334.3877	117.1
335.71085	5.5
336.31931	11.3
337.64481	9.5
338.56393	43.9
339.1662	31.7
341.24475	133.0
342.27164	4.7
344.6189	37.8
346.40955	54.8
347.29739	96.4
348.42017	52.4
349.3743	40.9
350.32547	34.9
351.25436	14.5
355.5166	73.3
356.34293	135.0
357.20175	526.6
357.80688	11.0
360.30701	6.3
361.30185	10.4
362.11856	2.6
363.32944	7.6
364.52914	11.6
365.39832	5.9
373.31604	379.6
374.3168	706.0
375.19406	1205.8
375.81647	70.3
377.43027	2.3
378.5817	10.1
382.71844	5.2
383.3288	19.3
384.16663	34.2
391.34354	246.0
392.41321	85.3
393.21924	17.3
525.59772	14.1
543.34534	18.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H4S
PEPMASS=392.2276
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -43.0829; sirius atomic difference: -7C, -13H, 5N, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H4S
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H4S
SCANS=951
ADDUCT=[M+H]+
EXACTMASS=391.220300097656
FORMULA=N/A
SPLASH=splash10-0006-1429000000-947fc20f8d485f12e4a1
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap Velos
IONIZATION=ESI
CHROMATOGRAPHY=LC
71.22076	14.9
73.18952	3.9
78.8526	3.7
83.08816	32.1
85.05031	60.5
86.12427	4.6
87.06617	19.8
91.17448	9.7
93.11691	35.2
95.07967	62.5
96.14652	6.5
97.04776	350.8
99.09885	470.2
100.08683	10.3
101.10175	103.3
104.25063	10.5
105.13861	7.9
107.11534	41.4
108.15752	15.0
109.15294	179.4
110.1078	5.4
111.06383	190.1
113.0986	443.0
114.10939	52.8
115.15098	251.7
116.99658	13.0
119.06454	13.0
119.93007	6.1
121.15176	53.9
122.37656	21.0
123.11703	228.9
124.31016	27.0
125.15752	145.3
127.06873	117.1
128.08533	6.7
129.03856	46.5
130.96504	107.4
132.05203	21.8
132.85858	15.6
135.14902	13.1
136.13664	14.8
137.12581	99.6
138.06366	13.0
139.08434	72.1
140.00768	9.4
141.10002	90.6
142.17093	12.7
143.08853	42.5
144.2919	12.5
145.11353	38.2
146.29791	7.1
147.11023	23.8
148.97998	230.0
150.08484	42.3
151.12303	23.1
153.08435	132.3
154.10213	4.9
155.254	45.4
157.09778	491.9
158.00832	9.9
159.1087	27.2
160.19104	12.9
161.21716	14.0
163.25659	13.3
164.15469	32.9
165.08051	69.0
167.04904	113.2
168.19757	4.3
169.0296	205.3
170.00037	13.7
171.15228	117.3
173.16821	37.2
174.15463	33.9
175.09669	9.9
176.17963	12.7
177.19949	64.4
178.26407	6.8
179.16312	28.1
180.33929	12.7
181.18584	49.3
183.14227	29.0
184.3492	3.1
185.06555	28.7
186.08138	22.8
187.10463	39.1
187.94455	7.4
189.30066	65.7
190.12689	7.6
191.17676	23.1
193.00259	17.3
194.23395	18.8
195.2153	31.3
196.04181	13.6
197.13806	13.8
199.11987	14.2
201.1868	19.4
202.22174	24.4
203.05383	18.1
204.16751	57.8
205.2319	40.9
206.21335	29.8
207.11182	4.1
208.13568	9.2
209.07498	32.4
209.98563	10.1
211.09381	34.9
212.62256	15.8
213.25333	26.0
214.99423	71.2
216.14722	8.3
217.19336	48.5
218.11972	39.7
219.15771	54.0
220.08011	30.3
221.25079	11.0
223.24155	20.8
224.28363	21.8
225.28387	14.9
226.25949	7.2
227.25616	9.4
228.13248	11.6
229.06931	41.6
231.31482	21.7
232.30197	22.9
233.20264	27.1
235.05936	64.5
235.9415	30.3
237.07593	43.2
238.23743	7.8
239.01102	8.5
240.12076	8.2
241.20779	46.7
243.01047	109.1
243.62369	10.1
245.09637	51.9
246.11252	17.3
247.2561	21.2
248.05264	4.2
249.35107	11.6
250.20169	3.9
251.83649	11.1
252.48553	17.1
253.15945	6.9
254.32907	7.8
255.06845	5.4
256.17828	5.6
257.1658	20.5
260.18369	22.9
261.22156	12.9
262.18912	177.7
263.21625	26.0
263.96622	11.0
265.19937	29.5
265.98853	8.7
268.23688	13.8
269.23257	13.9
270.18549	11.7
271.06012	18.8
272.24619	54.1
273.19907	23.3
274.10953	4.5
275.22473	11.6
276.1481	22.2
277.10861	20.9
278.27713	45.7
279.25812	79.4
280.19437	84.9
283.27509	36.8
284.1138	9.0
285.27286	3.8
286.34033	33.7
287.15698	35.3
288.03616	27.2
289.4191	19.5
290.25153	2.9
291.198	20.5
292.31534	51.5
293.06082	13.6
294.04523	14.8
295.14709	19.7
296.33719	3.3
297.18146	26.5
299.10455	19.1
300.10178	4.8
301.06317	54.0
302.22391	25.6
303.27148	41.1
304.31189	60.6
305.02158	11.1
308.20752	24.9
310.19086	7.4
311.28104	15.6
313.04279	25.3
314.13077	25.4
315.28433	65.9
317.06445	89.5
318.14102	12.4
319.09329	30.7
320.2467	47.2
321.15067	13.1
325.3429	21.3
326.18756	9.0
328.53506	30.4
329.2782	172.4
330.29053	37.6
331.34271	46.9
332.28693	147.1
333.35568	68.9
334.26169	66.6
335.2778	44.7
336.24832	10.4
337.26923	3.8
338.22412	7.4
339.17456	5.9
341.27692	115.5
343.37509	19.4
345.58243	30.4
346.40179	74.6
347.29703	55.6
348.27713	98.4
349.11838	34.9
350.25171	48.9
351.11118	15.2
355.36331	11.3
356.49951	190.5
357.13791	692.7
359.27542	12.2
360.28918	17.3
362.36444	7.6
364.1449	46.6
368.96295	5.4
373.23804	189.6
374.2374	1036.6
375.17007	1651.7
375.9238	41.3
379.19901	3.2
381.32703	6.7
383.53036	23.0
384.47919	4.8
391.24014	2107.9
392.25021	866.1
393.17679	393.6
394.01675	1.7
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H4T
PEPMASS=392.227783
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -43.0827; sirius atomic difference: -5C, -12H, 1F, 3N, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H4T
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H4T
SCANS=952
ADDUCT=[M+H]+
EXACTMASS=391.220483203125
FORMULA=N/A
SPLASH=splash10-054p-1429000000-a81af301a60f51f91c98
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap Velos
IONIZATION=ESI
CHROMATOGRAPHY=LC
69.14526	10.8
70.98329	9.1
72.17154	19.6
73.25058	9.0
83.13404	7.1
85.13596	46.3
87.15669	12.5
88.12266	5.8
90.36311	5.9
91.11601	12.7
93.16645	36.4
95.16457	57.6
96.25188	7.9
97.11269	391.7
98.15919	46.8
99.05608	559.9
101.07823	107.5
106.1953	7.3
107.16817	35.3
109.19786	142.6
111.04674	148.2
112.15158	11.2
113.04408	479.6
114.25723	4.6
115.02963	195.4
117.08099	24.2
119.07198	11.9
121.18135	60.5
123.12195	233.3
125.13609	70.4
127.02179	171.5
128.06604	5.4
129.16232	46.2
131.14102	58.4
132.06717	4.1
133.17088	11.2
135.19264	34.8
136.05246	3.7
137.21384	40.1
138.18956	22.0
139.16814	37.0
141.16603	96.8
142.14056	17.4
143.1458	79.6
144.3988	8.7
145.16476	7.8
147.26569	10.5
149.06615	201.8
150.07788	69.0
151.14682	49.6
152.12552	7.6
153.2049	55.8
155.16684	39.7
155.94597	10.7
157.13269	489.4
159.01761	27.8
160.35048	2.7
161.3107	4.9
163.10745	42.6
164.2393	29.4
165.13892	28.0
167.08453	99.1
168.18219	6.9
169.15622	97.3
169.90251	14.6
171.15521	64.0
173.22031	29.2
173.98541	14.5
175.23334	49.7
176.15869	12.0
177.18454	32.8
179.08517	20.1
180.18288	17.6
181.27519	45.5
182.2291	4.9
183.22888	11.0
185.12564	37.8
186.22675	5.8
187.1467	111.4
188.17352	30.3
190.23813	4.7
191.30453	5.2
193.2121	50.8
194.15302	5.7
195.20901	15.9
196.01544	16.5
197.1835	5.6
198.15778	11.1
199.09534	31.1
200.12238	8.1
201.11182	11.5
202.263	31.2
203.25705	27.2
204.20816	64.4
205.18198	16.7
206.18411	35.1
207.0354	34.2
208.21597	10.0
209.02985	21.3
210.15463	9.4
211.24869	18.3
213.11972	16.7
215.12231	73.5
216.07462	6.9
217.16397	55.5
218.13828	20.5
219.17139	46.9
220.32306	25.9
221.13412	3.5
222.26202	14.5
223.2536	4.1
224.20554	5.0
225.15805	12.0
226.30185	17.3
227.10184	30.3
228.19345	19.5
229.24173	37.4
231.14993	67.6
232.24869	22.7
233.24857	26.8
234.21176	28.5
235.29059	12.2
236.19672	22.0
237.44897	8.1
238.20618	42.1
239.13541	25.6
240.25696	12.7
241.15625	5.6
242.53116	14.1
243.18097	61.2
245.11359	49.5
246.24338	27.3
247.40591	34.2
248.15768	5.0
249.32184	23.5
250.18057	12.3
251.24023	8.2
252.20248	15.2
253.21237	24.2
255.12244	12.5
256.54465	14.6
257.24026	20.2
260.19669	44.2
261.59943	47.3
262.28549	192.4
263.24493	32.7
264.22052	14.8
265.2735	21.5
266.94153	3.6
269.19635	13.4
271.03171	29.8
272.37741	14.0
273.05347	8.1
274.2583	9.4
275.3205	21.0
276.49954	24.2
277.33206	42.1
278.31024	58.4
279.17456	56.2
280.27213	87.3
281.1651	18.3
283.19705	56.6
284.13916	3.7
285.05167	5.6
287.30414	36.6
288.29733	36.4
291.15573	21.4
292.21982	28.3
293.41934	10.6
294.19211	47.0
295.23157	44.9
297.16461	13.2
298.33463	20.9
299.2822	16.3
300.13675	10.6
301.19427	32.6
303.30447	20.1
304.16226	51.2
305.22833	34.3
306.28607	3.8
307.24515	33.4
309.4313	13.4
310.54767	20.2
311.22647	25.1
312.60175	10.3
313.21075	19.9
314.50424	15.9
315.20596	80.0
316.1828	12.4
317.22037	93.5
318.30847	40.1
319.36081	36.2
320.04663	15.3
321.07364	4.3
322.37228	2.8
323.26459	29.3
325.24298	76.1
326.08096	5.4
327.45319	4.7
328.53336	30.1
329.28351	208.3
330.30835	24.2
332.19116	241.3
333.32251	79.9
334.30743	60.9
335.37347	58.4
336.35406	5.8
338.25238	5.5
339.14697	7.1
341.186	137.1
343.25363	9.0
345.3421	34.7
346.31235	20.6
347.29044	96.2
348.35294	57.2
349.18484	5.9
350.22571	34.6
354.24759	9.0
355.75119	64.2
357.1214	646.0
358.17059	12.2
360.33301	12.4
362.13242	2.8
363.50244	12.0
364.36697	24.6
365.09879	27.8
365.70053	7.6
372.08618	2.2
373.42258	220.4
374.27441	844.3
375.21008	1737.8
376.25888	7.4
377.14371	14.1
384.16815	37.1
391.25882	1364.2
392.24509	398.1
393.22845	176.3
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H4U
PEPMASS=392.227875
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -43.0826; sirius atomic difference: -10C, -11H, 4N, 2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H4U
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H4U
SCANS=953
ADDUCT=[M+H]+
EXACTMASS=391.220574755859
FORMULA=N/A
SPLASH=splash10-0006-0319000000-8ba272f42f61a0a8a8da
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap Velos
IONIZATION=ESI
CHROMATOGRAPHY=LC
69.25642	27.8
71.16589	12.1
72.21386	5.9
81.20183	15.4
83.16667	10.8
85.09452	99.9
87.04107	9.0
88.07709	17.9
89.17566	4.3
90.17001	13.3
91.2125	45.0
93.18947	42.7
95.14992	119.0
97.11361	339.4
97.72487	7.6
99.08101	335.1
100.18108	13.7
101.08418	204.7
105.15105	6.2
107.12838	40.5
108.36924	26.8
109.13698	115.6
110.11303	5.7
111.14766	235.8
111.84381	10.2
113.11766	444.5
114.17874	18.5
115.16933	196.4
117.0334	22.1
118.08087	8.8
119.12511	14.0
121.1862	44.5
123.13095	271.9
124.12096	18.2
125.13202	87.2
126.20195	10.0
127.18673	214.5
128.16664	16.4
129.19092	47.6
131.00937	141.6
131.96397	5.2
133.12544	29.0
134.10019	12.4
135.18677	42.0
137.14713	149.8
138.17827	38.3
139.16934	52.1
140.20094	11.4
141.18469	106.7
141.95364	8.5
143.09244	30.5
144.17172	9.1
145.12823	36.8
145.9707	10.9
147.19746	22.4
149.17712	108.9
150.14319	51.5
151.13277	27.5
153.07977	97.8
154.16519	5.3
155.14624	35.0
157.14313	534.2
158.11063	27.0
158.99033	22.6
160.30722	6.6
161.21201	38.8
163.12869	60.8
164.15939	43.6
165.1091	36.1
167.14839	110.0
168.05539	11.2
169.13345	89.5
171.12262	162.9
172.00543	7.3
173.20856	48.7
174.18239	11.9
175.19623	31.1
176.33841	5.5
177.18585	22.7
178.20537	22.6
179.20598	33.8
180.21089	76.3
181.14182	85.7
183.23706	29.7
185.04703	38.1
185.98965	5.0
187.27638	82.9
188.18895	11.2
189.20795	69.7
191.23346	19.9
192.12802	21.6
193.22281	67.2
194.1745	19.7
195.25381	10.4
196.2352	56.8
197.20776	46.1
199.15924	14.9
200.25797	5.8
201.1597	16.0
203.14172	50.4
204.11478	69.7
205.40707	18.0
206.15021	34.9
207.10141	22.0
208.13776	10.8
209.09085	16.7
209.94962	18.4
211.14594	33.6
212.36462	4.6
213.06412	31.5
214.53772	17.7
215.20676	5.6
216.05328	16.2
217.2515	21.1
218.93005	57.5
220.09778	30.8
221.50946	31.4
222.12436	19.4
222.8974	41.9
224.10568	7.5
225.2276	24.5
226.22226	18.7
227.21225	68.1
229.15619	46.0
230.23312	15.1
231.11414	16.1
232.18558	20.5
233.15173	15.6
234.30899	46.8
235.25665	35.8
236.12909	11.1
237.26639	13.6
238.29938	21.1
239.22516	13.0
240.24393	18.8
241.2392	23.4
242.63162	10.1
243.2403	52.6
245.20184	66.0
246.27673	15.6
247.22379	8.8
248.30771	11.2
249.29065	10.4
250.25803	4.6
251.21982	34.8
252.18637	27.3
253.30731	14.2
254.36234	9.4
255.07385	7.5
256.16968	11.4
257.20224	19.3
258.29572	28.0
259.38031	21.5
260.21518	57.0
261.68811	84.4
262.32278	186.2
263.21481	50.7
264.15521	22.2
264.91522	30.7
266.27124	50.0
267.21512	23.6
268.09937	8.5
269.2431	30.2
270.17184	6.1
271.27893	19.6
272.37045	34.2
273.2222	13.8
274.23169	11.2
275.65637	26.4
276.51959	50.8
277.30789	66.7
278.22318	86.1
279.17923	48.8
280.2413	149.5
281.31689	20.6
283.1297	27.6
284.1554	25.6
284.99399	45.8
286.3732	7.6
287.16797	36.9
288.34097	12.2
289.40076	10.3
290.23999	35.0
291.31567	37.5
292.3511	21.5
293.1937	28.5
294.21774	26.5
295.42184	37.3
296.25208	39.4
297.28699	28.4
300.25937	3.5
301.27676	77.0
302.35052	13.5
303.27359	18.1
304.33276	85.8
305.33072	55.6
306.1561	14.4
307.18005	9.9
308.36615	8.2
309.13498	22.0
311.25613	32.9
315.10107	87.4
315.95737	3.3
317.12155	68.3
318.33578	19.3
319.35071	23.9
320.28311	21.4
323.30435	21.4
324.16473	5.4
325.25793	11.4
326.38528	6.3
327.41037	18.0
328.68253	10.2
329.28329	202.8
330.39026	53.8
331.30542	42.1
332.26312	199.7
333.13556	85.7
334.17514	60.7
335.25113	34.1
336.29126	15.4
337.20258	10.8
338.04636	7.1
339.28503	13.9
341.32138	173.0
344.35275	5.9
345.38098	30.7
346.31006	178.7
347.29971	92.3
348.12732	52.6
349.1998	17.5
350.30307	17.7
351.27588	61.5
352.2319	8.3
354.71368	14.5
356.2793	222.4
357.21326	631.9
358.27762	6.9
359.79895	23.1
361.92737	40.5
362.56192	14.6
363.19531	26.0
364.26401	59.0
369.24222	25.2
372.36142	6.0
373.32498	322.6
374.33127	1472.3
375.23462	1714.9
376.2626	3.8
377.29843	35.3
384.20749	76.5
386.52332	23.1
391.3302	2893.2
392.31247	2640.0
393.32108	951.4
394.11609	18.5
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H4V
PEPMASS=392.227814
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -43.0827); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H4V
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H4V
SCANS=954
ADDUCT=[M+H]+
EXACTMASS=391.220513720703
FORMULA=N/A
SPLASH=splash10-05dl-1629000000-54c080af664c7bb14470
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap Velos
IONIZATION=ESI
CHROMATOGRAPHY=LC
68.86929	7.1
71.07121	15.0
73.19332	18.6
74.96392	9.5
83.12794	9.2
85.59807	5.8
87.06476	42.6
89.17374	8.9
90.15056	14.3
91.06772	12.3
93.10472	17.6
95.10919	73.1
96.16441	16.1
97.14575	187.1
98.23584	7.4
99.03371	279.3
101.03481	181.3
103.10696	11.5
105.17931	7.1
107.07832	41.8
109.0496	50.7
109.99065	14.5
111.077	129.9
112.14148	7.2
113.01864	381.8
114.09414	37.3
115.07991	160.8
119.63887	19.9
121.10002	33.1
122.12881	37.2
123.06432	115.9
125.12886	93.3
127.18352	82.0
129.02943	47.7
131.16364	35.0
132.14423	22.2
133.05817	14.3
134.27026	8.1
135.31946	26.2
135.98517	4.5
137.10391	61.2
138.13541	13.8
139.07565	136.0
140.07864	33.7
141.0867	67.3
143.14706	30.0
145.07532	31.9
146.18163	4.6
147.16745	48.6
147.89545	5.7
149.03448	110.2
150.16895	32.2
151.11588	44.0
152.03	7.6
153.09805	41.5
154.11948	18.9
155.12213	55.6
157.1391	230.3
159.19412	38.6
160.1969	20.5
161.1347	13.2
162.02989	3.6
163.00735	22.7
164.15956	26.1
164.96088	46.0
167.0722	43.4
168.12378	23.7
169.022	64.8
171.08643	134.4
172.8912	8.6
174.16757	10.3
175.24681	8.7
177.22122	22.2
178.23676	16.4
179.15488	6.5
180.22174	8.0
181.24597	26.3
182.09744	8.2
183.20981	18.9
185.14993	35.6
186.13046	24.7
187.23833	27.2
188.12442	43.2
189.0571	16.3
191.14394	34.3
192.01031	6.9
193.27469	10.9
194.15869	27.3
195.1185	19.8
196.14771	19.3
196.98535	10.7
198.19968	16.9
199.11697	8.2
201.09174	38.7
203.14001	23.3
204.22626	32.0
205.14368	17.1
206.11514	23.9
207.15619	5.5
208.298	3.3
210.18088	4.2
211.06445	9.2
211.9935	12.9
213.271	19.6
214.48093	25.7
215.18369	6.9
216.16766	18.3
218.43295	49.0
219.24469	50.2
220.14032	13.2
220.8129	11.7
222.26367	21.7
223.18759	21.5
225.09326	11.3
227.0239	57.3
228.11603	9.9
229.30017	17.4
230.15112	12.4
231.18405	12.7
233.13959	11.7
234.18262	30.8
235.15167	48.0
237.03198	7.5
238.09915	15.2
239.16806	33.8
241.19867	51.3
242.04086	9.5
243.04626	23.7
244.48972	15.8
245.3302	27.2
247.08008	7.0
248.11758	16.1
249.1438	20.1
250.00027	9.5
250.98636	4.6
252.23642	11.5
253.29755	9.0
255.45569	15.3
257.41037	7.1
260.11441	30.8
262.17267	164.6
263.21973	16.2
264.25079	3.5
266.18356	16.0
267.2739	5.8
269.19586	9.7
270.92218	42.6
273.16101	14.3
274.17984	24.0
276.01862	9.9
276.97784	15.1
278.19992	45.7
279.05096	40.5
280.13589	58.1
281.21603	4.0
283.01364	9.7
284.2453	10.6
285.20956	43.3
287.20578	31.5
288.22293	22.9
289.26901	8.3
290.23984	17.3
291.06375	5.6
292.28378	39.2
293.20645	10.9
294.04855	14.2
295.1828	69.8
297.48773	4.8
299.23694	4.5
300.18521	12.1
301.25055	39.4
302.34351	16.1
303.4144	16.2
304.33102	17.4
305.28445	53.6
306.49316	15.0
307.36319	2.6
308.17819	6.6
311.25385	39.9
313.25931	7.5
314.02628	15.9
315.28494	47.8
316.61224	12.8
317.27414	32.2
319.15686	7.1
320.2373	5.6
320.89929	4.1
322.20468	15.8
323.92554	17.4
325.16132	31.4
327.27689	17.6
328.32611	10.3
329.28278	144.6
330.21979	136.8
331.56473	27.9
332.20532	128.8
333.14865	51.4
334.23297	51.3
335.1889	17.0
337.0072	30.3
338.13144	35.6
341.26831	110.9
342.43552	7.5
344.60422	5.7
345.37158	22.4
346.45264	42.8
347.29813	85.5
348.10178	56.7
348.97476	16.4
350.22403	43.1
355.24545	3.2
356.38409	93.6
357.20679	532.7
360.28564	4.8
361.25043	6.6
362.16653	8.8
364.32474	4.7
367.08075	4.6
369.19971	7.9
373.43896	145.0
374.2861	955.6
375.25278	1107.9
376.03009	2.4
377.32584	9.5
383.28336	16.0
384.25989	38.8
391.24182	597.1
392.32446	84.1
393.12451	24.3
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H4W
PEPMASS=392.22818
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -43.0823; sirius atomic difference: -10C, -9H, 5N, -1O, 1S); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H4W
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H4W
SCANS=955
ADDUCT=[M+H]+
EXACTMASS=391.220879931641
FORMULA=N/A
SPLASH=splash10-0006-1419000000-8c237c6f8b58d6bb7ad4
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap Velos
IONIZATION=ESI
CHROMATOGRAPHY=LC
71.04626	26.5
72.97232	8.6
82.97922	45.1
85.13295	4.0
88.18581	10.9
90.81834	5.7
93.07841	29.5
95.18124	155.8
96.29466	10.5
97.01604	424.9
97.63588	53.3
99.01215	453.2
100.24641	11.6
101.05883	90.0
102.12936	8.2
105.17271	10.6
107.12312	49.9
108.0373	24.2
109.09116	260.4
111.07269	178.2
112.13038	37.2
113.06764	338.8
114.08611	37.5
115.11047	311.8
119.02006	27.6
120.33904	9.3
121.03491	116.0
123.16747	306.7
125.04395	174.7
126.18457	18.7
127.11639	79.6
128.30783	7.8
129.04472	64.4
131.1293	58.7
132.10965	12.2
134.16199	10.4
135.07889	11.7
137.10663	92.1
138.0786	38.0
139.08405	62.0
140.94118	130.2
142.24393	10.1
143.20274	49.5
144.22308	31.5
145.18733	48.2
146.28152	10.0
147.16742	38.6
148.13474	6.7
149.0686	72.5
150.08025	57.9
151.1123	18.5
152.79758	75.7
155.19472	121.2
156.96156	474.4
159.1774	18.8
160.24603	26.3
161.14806	21.2
164.26425	69.4
165.23306	139.3
166.0314	17.3
167.18146	119.9
169.01859	212.3
171.08438	132.8
173.23376	29.2
176.34039	6.0
177.20726	52.1
178.26843	20.6
179.13611	50.8
181.27698	32.4
183.01276	38.8
185.02991	52.1
186.14551	8.8
187.18123	97.2
189.0208	10.7
191.17918	101.9
192.047	8.8
193.4711	24.6
194.11108	4.8
195.28085	42.7
196.23593	27.1
198.11084	26.1
199.12503	17.6
201.09338	13.0
201.85104	16.5
203.05969	15.9
204.0849	56.0
205.16101	56.3
206.34146	39.2
210.2561	18.7
211.05225	8.9
212.28949	9.9
213.18555	36.6
215.15881	13.5
216.2991	11.4
218.99658	114.5
220.32648	23.6
221.05643	10.7
222.08853	25.7
223.16779	76.5
223.97684	8.3
225.12357	33.8
227.13095	78.1
229.18604	77.9
231.3089	23.0
233.18597	22.2
234.09436	48.5
235.17172	35.8
237.22095	30.0
238.20438	9.6
241.25729	31.8
243.17316	22.7
244.23907	4.6
245.23151	49.5
246.1088	29.8
247.06174	7.6
249.13943	45.4
250.2327	27.9
252.12802	67.1
253.19974	15.7
254.18237	18.3
255.2655	5.5
257.00293	21.7
259.24112	35.4
260.30054	52.4
261.61459	19.3
262.28989	108.2
263.29468	12.3
264.13687	19.0
265.15811	9.7
267.3378	25.7
269.14099	5.8
271.052	61.8
273.23996	45.4
274.21826	14.1
275.46857	5.0
276.25003	17.2
277.16699	64.2
278.21744	18.6
279.04745	52.7
280.19891	95.9
281.02869	28.8
283.21344	8.8
285.11346	92.5
286.31253	7.6
287.13474	20.4
288.39828	5.9
290.20496	35.4
291.42627	13.0
293.33615	16.8
294.14447	34.2
295.2196	35.1
296.19818	8.8
297.1449	15.8
301.07806	8.0
302.12723	41.9
303.22083	28.8
304.20663	35.2
305.28546	21.9
306.24753	31.5
309.21863	27.5
311.27188	32.6
314.40616	10.4
315.31113	62.3
317.16202	92.7
318.1586	57.0
319.06064	19.5
320.2211	18.8
323.29779	27.2
325.2832	45.3
327.34415	12.9
328.46426	82.2
329.28717	337.9
330.20016	27.4
331.25299	56.7
332.26758	114.5
333.3233	44.8
334.23553	117.0
335.66949	56.3
336.42365	4.7
338.54614	45.9
339.25906	71.6
341.2518	140.0
342.2565	9.9
344.97672	50.4
346.0408	41.6
347.30057	207.0
348.38336	81.9
349.2301	67.7
350.07449	40.9
350.7413	9.5
354.55624	22.2
356.36926	248.3
357.14886	762.4
357.75726	18.8
360.3735	37.5
361.45688	16.1
362.21576	16.6
363.99384	9.4
364.67749	11.9
365.96078	30.4
373.21408	68.6
374.25159	1180.4
375.2225	1804.3
375.88919	40.3
377.26862	16.9
384.38611	54.1
391.30286	1718.0
392.2373	1398.6
393.24939	1095.7
394.28723	58.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H4X
PEPMASS=392.228119
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -43.0824; sirius atomic difference: -10C, -9H, 5N, -1O, 1S); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H4X
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H4X
SCANS=956
ADDUCT=[M+H]+
EXACTMASS=391.220818896484
FORMULA=N/A
SPLASH=splash10-0006-0429000000-571b4556f70fbdfe6d88
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap Velos
IONIZATION=ESI
CHROMATOGRAPHY=LC
68.92137	11.6
71.00979	6.0
71.86396	2.9
83.13174	30.7
84.06236	5.4
85.16331	62.5
87.20751	12.1
88.19905	11.7
90.70682	12.4
91.31174	24.7
93.17216	38.2
95.26869	108.7
97.0744	307.2
99.15208	432.1
101.15283	216.2
103.1862	4.6
105.38114	10.3
107.19851	41.9
109.09856	99.8
110.45251	10.4
111.13317	146.8
112.21173	6.0
113.0571	453.6
114.10893	17.0
115.14207	277.1
117.19395	3.0
119.12032	13.4
120.12405	8.2
121.08461	62.9
122.09226	6.2
123.08267	194.8
124.24315	27.1
125.16168	140.2
126.24509	14.3
127.16925	186.7
128.96509	53.5
131.11613	82.7
133.13858	10.9
135.32896	49.5
137.08957	50.5
138.18317	12.7
139.16064	98.2
141.14644	135.6
143.13106	98.5
144.10236	6.4
145.16963	36.1
147.16315	29.6
148.53473	42.5
149.16858	112.4
150.16364	51.7
151.22951	38.0
153.21199	135.1
155.1102	44.6
157.071	590.5
158.26163	25.0
159.14845	20.7
160.41467	24.6
161.24365	21.8
162.62331	6.9
163.23193	22.2
164.203	82.6
165.16275	36.2
166.34143	7.1
167.20218	77.7
169.13666	122.1
170.00751	10.1
171.18394	195.1
173.24564	33.5
175.08948	28.0
176.3446	6.7
177.19286	15.7
178.1777	18.8
179.15216	32.6
180.24289	33.2
181.25462	51.2
183.13177	49.2
185.03122	91.2
186.29509	33.9
187.20546	55.9
188.1134	10.7
189.28018	12.8
191.21431	18.0
192.27266	10.8
193.1994	38.0
194.06763	28.8
195.23318	53.8
196.25977	14.9
197.27905	15.7
197.94473	5.9
199.11035	42.2
201.20483	28.9
202.22974	57.1
203.19586	11.5
204.22217	105.1
206.02194	21.4
207.099	17.4
208.09781	5.0
209.22025	15.2
210.15811	39.8
211.22659	34.3
213.22446	29.9
215.21002	41.7
216.29605	3.6
217.24588	29.0
218.19232	34.7
219.12427	55.6
221.11624	20.9
222.23013	18.2
223.14883	37.9
225.21616	28.5
227.09137	121.5
228.26556	8.7
229.04514	11.8
230.37177	11.5
231.10452	13.9
232.22833	25.9
233.2984	26.4
235.01065	34.9
236.15784	46.1
237.30576	44.5
238.40204	26.2
239.05853	19.3
240.18204	7.7
241.2178	37.1
242.38788	5.2
243.1936	61.7
244.0141	5.0
245.22723	41.3
246.21783	40.5
247.28024	18.0
249.02704	21.9
250.15356	31.2
251.13449	8.8
257.172	28.3
258.27032	13.5
259.10342	13.4
260.26691	16.0
261.30341	39.9
262.26645	145.9
263.29611	18.4
264.25174	35.5
265.01736	11.6
266.2363	11.0
267.3551	3.1
269.20413	29.4
271.01352	34.4
272.22189	24.1
273.39902	48.2
274.28851	27.3
275.18427	13.3
276.23563	49.3
277.23471	19.4
278.09061	22.8
279.25345	38.0
280.17316	121.0
281.52463	11.1
282.2876	29.1
283.18921	20.8
284.03796	8.2
285.21222	23.9
286.28317	18.6
287.17014	39.6
288.09076	4.3
289.26999	18.5
290.37054	22.5
291.36523	13.7
292.19937	14.0
294.31754	24.8
295.17709	33.2
296.28616	23.9
297.32562	28.8
298.35266	12.6
299.29105	22.1
301.14844	37.4
302.13794	17.0
303.18274	12.9
304.21051	23.6
305.32455	44.0
306.17899	14.0
307.04089	17.1
308.32596	33.4
309.19836	33.9
310.15872	11.1
311.20602	41.7
312.25787	15.7
313.22144	21.5
314.2226	15.3
315.31094	58.4
316.60925	42.4
317.21054	41.6
318.35089	25.6
319.10245	9.9
320.27499	6.0
321.24014	4.8
323.36514	23.0
325.22247	72.3
326.35297	15.1
327.63666	5.3
328.32236	22.1
329.28281	229.3
330.24774	80.9
331.19772	88.5
332.35126	218.9
333.30222	58.7
334.4075	69.1
335.24945	32.5
339.28793	21.2
341.28568	165.3
342.13242	27.8
345.49768	42.5
346.30362	112.8
347.28809	86.7
348.34741	48.8
349.05023	7.0
350.26547	45.3
351.0795	16.9
353.72919	2.1
356.34564	122.6
357.19974	491.2
358.50418	28.8
360.52524	25.9
362.23291	25.6
363.02588	12.5
364.28995	26.3
369.43195	7.6
373.07669	111.4
374.35376	1129.5
375.20789	1768.0
375.95615	21.3
377.11288	6.8
384.29285	114.5
387.70096	11.3
391.30692	1833.7
392.29117	1448.0
393.23782	906.2
394.08783	67.9
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H4Y
PEPMASS=392.23
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -43.0805; sirius atomic difference: -9C, -20H, 3B, 1F, 6N, -3O; buddy atomic difference: -7C, -13H, 5N, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H4Y
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H4Y
SCANS=957
ADDUCT=[M+H]+
EXACTMASS=391.2227
FORMULA=N/A
SPLASH=splash10-0006-1419000000-cd84ad4c674e64cd8139
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap Velos
IONIZATION=ESI
CHROMATOGRAPHY=LC
71.12933	42.1
75.19904	17.6
79.17983	7.5
83.16231	57.4
85.18961	19.9
91.15184	16.7
93.03356	19.7
95.13763	128.8
96.11303	27.5
97.11169	416.7
98.14304	8.6
99.04443	540.1
101.12973	153.4
102.12196	6.9
105.10721	3.8
107.14176	48.5
107.96191	12.7
109.15254	178.7
110.13494	14.7
111.08569	198.9
113.06755	562.5
115.00489	268.8
117.17857	7.8
119.17636	20.5
120.21155	14.0
121.16208	44.1
123.03114	205.4
124.12521	16.3
125.08496	92.1
127.13757	199.1
129.17169	15.5
131.14171	50.3
132.452	5.2
133.13351	9.5
135.03021	59.6
136.11514	27.0
137.15472	97.1
138.94482	95.6
140.07635	26.5
141.12012	140.1
142.04788	7.1
143.15578	91.6
144.30707	26.9
145.1591	17.4
146.04367	6.9
147.10739	17.3
148.20578	18.5
149.01468	106.8
150.11072	85.2
151.16806	44.7
152.52664	24.7
153.20306	108.8
155.11874	76.6
157.04919	497.3
158.29282	8.6
159.0477	30.8
160.01266	24.6
161.20859	11.3
163.2399	26.6
164.22488	14.9
165.16791	69.1
166.12642	6.9
167.18002	131.1
168.12405	15.3
169.07988	176.1
170.33994	15.0
171.17548	185.6
172.15881	7.4
173.12555	21.3
173.85498	4.3
175.01677	74.8
176.17017	31.9
177.16083	47.3
178.23178	39.8
179.1658	58.9
181.14195	55.9
182.17136	10.1
183.18912	29.6
185.1925	96.5
187.23227	64.8
188.26337	17.5
189.18637	21.0
190.0766	20.2
191.12109	23.6
192.24625	33.3
193.25952	11.0
195.20801	11.3
197.12061	41.7
199.17365	46.3
200.33981	17.4
201.29736	40.0
204.03329	90.7
205.95053	13.9
207.52463	15.6
208.20151	9.8
209.22464	31.4
211.22784	18.0
212.24469	2.3
213.13992	51.3
215.19684	100.9
215.86087	6.5
217.05881	4.5
219.28961	24.7
220.23486	20.9
221.20782	27.3
223.15137	26.2
224.1893	8.3
225.19797	31.5
227.14313	34.9
229.07721	17.2
231.08652	20.0
232.16968	19.0
234.43954	15.0
235.20416	48.0
236.11206	6.1
237.22089	14.5
238.29382	38.9
239.31931	31.5
240.22119	14.4
241.30478	15.6
242.16934	23.9
243.14676	46.6
245.14215	51.4
246.19409	23.8
248.142	13.3
249.32724	3.4
250.16846	4.4
251.2048	11.4
252.33643	7.0
255.15668	9.6
257.20715	50.1
258.42413	4.4
259.26352	21.7
260.33588	27.5
261.18649	73.6
262.23282	209.4
263.02618	54.3
264.20224	3.0
265.72931	6.0
266.33539	7.2
267.2359	8.4
268.1427	15.9
269.19324	30.5
270.19946	24.9
271.10022	63.0
273.04309	38.0
274.09625	3.1
274.98816	26.7
276.93237	30.1
278.29492	68.3
279.22995	164.5
280.30197	92.3
281.19357	40.1
282.18063	7.1
283.24304	41.4
284.1232	13.3
285.23331	29.9
287.18765	43.8
288.24222	32.4
289.16553	14.7
290.2695	10.9
291.09299	6.7
292.10651	11.0
293.34872	75.1
294.10431	18.5
295.10406	38.7
297.19678	18.4
298.24734	17.2
299.15417	37.7
301.21002	26.7
303.27756	3.5
304.25555	97.1
305.18262	23.5
307.27313	6.2
308.33987	23.9
309.30997	15.4
310.26035	29.9
311.16324	7.7
313.24933	16.7
314.13733	18.1
315.21649	104.4
316.23508	3.8
317.15799	70.5
318.29944	53.6
319.50174	17.4
320.40875	21.7
321.13092	34.4
323.31268	32.8
325.2377	59.6
327.0784	10.0
328.38287	42.9
329.28088	266.6
330.33755	55.7
331.34259	35.3
332.37778	173.0
333.3497	32.0
334.44656	85.2
335.32452	67.5
336.31119	11.6
338.44412	14.5
339.33438	10.3
341.2876	187.0
342.92624	22.8
345.24313	34.3
346.30844	94.8
347.29492	58.6
348.27127	66.4
349.25851	78.7
350.35736	51.8
351.22382	21.6
353.9502	4.9
355.68765	62.1
356.53726	199.7
357.19998	829.0
358.00281	24.9
361.33618	4.4
362.26724	22.2
364.28906	25.7
369.18677	7.3
373.5076	228.8
374.36984	1249.8
375.24008	1943.4
377.03122	26.9
379.06717	11.5
383.23907	26.9
384.14148	58.9
385.06216	30.4
391.29449	2598.5
392.31277	1496.8
393.26181	696.7
409.31696	5.9
409.95798	15.4
411.05978	5.3
563.57178	7.1
591.56085	16.3
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H4Z
PEPMASS=392.228241
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -43.0823; sirius atomic difference: -7C, -13H, 5N, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H4Z
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H4Z
SCANS=958
ADDUCT=[M+H]+
EXACTMASS=391.220940966797
FORMULA=N/A
SPLASH=splash10-0006-0429000000-7a64fc34e409653b84d1
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap Velos
IONIZATION=ESI
CHROMATOGRAPHY=LC
66.98991	4.9
71.28719	20.9
80.88165	15.0
83.1255	32.5
85.14772	63.0
85.89822	3.3
88.19126	7.4
91.01321	27.4
93.23761	23.9
95.11977	113.2
96.38225	14.4
97.0619	380.0
98.13557	25.6
99.07432	451.5
101.07106	221.8
103.11029	12.5
107.17827	10.2
108.12273	14.1
109.12473	139.9
110.09375	5.0
111.11462	211.8
112.22196	24.0
113.11703	559.2
114.27831	61.9
115.09727	253.9
116.04149	3.8
117.17365	38.5
118.16479	13.0
119.17444	27.0
120.15076	14.8
121.15847	77.9
122.14894	34.9
123.13286	296.9
124.08134	17.8
125.05305	169.6
126.98955	108.3
128.24838	14.0
129.07332	27.8
130.50201	2.2
131.15375	62.3
132.12361	24.4
133.04306	6.9
134.26744	27.2
135.10876	39.5
137.18329	58.6
138.16582	27.6
139.08109	86.8
141.17801	209.9
142.09677	16.0
143.11507	58.8
144.11133	3.3
145.09099	19.3
146.08408	14.2
147.15184	37.4
148.1937	6.2
149.03308	205.3
150.15732	48.2
151.15276	34.1
153.14127	67.4
154.41629	7.3
155.10191	64.8
157.02388	693.5
157.91132	10.1
159.29602	47.0
160.11621	4.0
161.16362	39.0
163.2291	56.5
164.01038	22.1
165.14401	110.0
166.21722	10.5
167.13258	125.5
168.11676	34.6
169.15305	177.2
170.07874	10.4
171.18677	122.8
173.01379	78.4
174.12106	5.2
175.1414	3.6
176.18082	15.1
177.3544	38.3
179.21928	37.0
180.16478	15.5
181.13419	70.0
183.22809	56.9
184.12289	24.4
185.21005	39.2
187.1145	30.0
188.24332	14.0
189.27089	54.1
190.13084	6.5
191.22546	37.7
192.05573	7.0
193.05713	34.9
194.19833	6.0
195.14215	91.5
196.50781	29.5
197.1998	40.1
199.00629	43.3
200.31433	5.0
201.24811	52.9
202.14523	39.6
203.1283	17.3
204.3233	45.3
205.20056	42.2
206.15848	20.7
207.20596	63.3
208.15231	7.7
209.29654	21.8
211.17371	29.7
213.12967	34.7
215.14496	34.6
216.16116	19.6
217.20078	32.6
218.05804	9.2
219.05759	42.1
220.14172	39.5
221.25327	8.6
222.19135	7.5
223.14493	75.1
224.28766	7.1
226.10815	9.8
227.1026	86.9
229.26419	26.8
230.09518	5.3
231.22913	28.7
233.29391	25.4
234.25275	24.6
235.20468	22.0
236.03308	26.1
237.50705	39.8
238.97263	60.1
240.31598	15.4
241.19949	26.0
242.35385	26.4
243.16962	89.6
244.35498	7.5
245.07968	48.1
246.05173	6.8
247.06659	46.5
248.01035	26.9
249.11816	29.3
250.22675	20.1
251.2045	11.2
252.32071	24.6
255.12665	75.8
256.12918	35.8
257.14328	39.6
259.30347	37.2
259.98621	6.4
261.22308	91.2
262.18509	144.5
264.20782	43.4
265.19666	24.5
266.64859	12.2
269.14227	37.8
270.85794	37.1
273.07596	8.9
274.37158	7.8
276.95776	66.1
278.11768	95.7
279.23962	106.1
280.25345	168.1
281.11526	16.2
282.13187	4.7
283.14374	26.6
285.2204	54.2
286.15805	10.4
287.23746	39.8
288.19931	30.3
289.15698	51.8
290.2486	53.2
291.51276	36.4
292.4295	19.6
293.17743	31.5
294.21753	17.3
295.31259	41.1
296.27771	12.1
297.41968	13.5
298.2601	12.3
299.28223	8.0
300.62051	5.3
301.27502	85.9
302.53775	32.2
303.31412	30.8
304.2457	114.4
305.2587	50.8
306.24066	26.4
307.12573	13.6
307.91248	5.0
309.37195	29.8
310.08798	20.8
311.19443	9.4
313.09711	3.9
314.45261	19.4
315.15573	140.9
316.20935	4.6
317.20804	79.0
318.22876	42.8
320.27051	5.9
321.33582	12.6
323.45209	3.8
325.33316	49.7
327.23288	60.4
328.22668	15.6
329.28802	188.1
330.47632	35.5
331.43314	48.5
332.30768	180.1
333.30801	96.0
334.30212	144.2
335.19733	89.4
336.1828	15.3
338.33759	16.4
339.23102	24.0
339.84164	28.2
341.2558	263.1
343.30801	13.5
343.98813	12.1
345.19849	53.2
346.29626	122.9
347.29343	90.8
348.30838	82.8
349.21161	79.7
350.23248	42.9
351.45081	8.0
355.47281	24.4
356.61661	95.0
357.26678	801.7
358.06479	11.6
360.24655	13.2
362.16382	33.1
362.98703	4.1
364.24521	69.4
374.1048	1230.7
375.18234	2384.5
376.04568	30.8
377.2634	10.0
384.25458	50.3
391.28149	2554.1
392.26587	1606.9
393.22989	868.8
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H50
PEPMASS=392.22821
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -43.0823; sirius atomic difference: -6C, -13H, 3N); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H50
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H50
SCANS=959
ADDUCT=[M+H]+
EXACTMASS=391.220910449219
FORMULA=N/A
SPLASH=splash10-0006-0319000000-1fdc9abf9f6b74f4a6d5
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap Velos
IONIZATION=ESI
CHROMATOGRAPHY=LC
69.18816	31.6
71.13968	31.8
72.28615	10.4
73.57744	19.4
83.21599	71.9
85.24325	38.2
87.12798	15.3
88.26083	15.1
93.17137	70.7
95.1152	59.2
96.04815	65.7
97.07771	343.5
99.07191	819.0
100.23044	35.7
101.13255	222.8
102.09131	19.3
103.13372	30.6
105.24699	11.8
107.09805	44.9
109.11334	189.3
110.09197	11.3
111.11678	277.9
112.10178	6.3
113.03775	1120.1
114.18484	77.8
115.06424	511.7
116.03519	9.8
117.15733	28.7
118.09467	15.2
120.12563	19.2
121.1754	43.4
123.13367	251.6
124.19538	30.7
125.05861	193.5
125.98544	18.8
127.1096	214.7
129.14304	51.6
131.12344	94.7
132.17957	40.2
133.13708	50.9
134.07678	40.0
135.23062	61.9
136.12988	26.3
137.16425	68.4
138.32208	55.5
139.07681	166.7
141.26093	135.5
142.24922	24.6
145.14682	24.9
147.1626	36.9
148.12283	24.6
149.07158	198.8
150.11087	88.4
151.15695	87.5
153.15347	81.6
155.3533	60.9
157.06903	705.7
158.0708	19.1
159.13722	125.3
160.2103	14.7
161.13998	42.6
162.14818	63.9
163.17404	28.3
164.12245	159.5
165.1696	91.8
167.2381	104.5
169.08447	167.1
171.19131	163.5
172.34277	6.9
173.07889	14.0
174.11555	4.3
175.2933	60.1
176.14465	50.4
177.28772	59.9
178.28336	15.4
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389.83481	11.4
391.3121	3651.6
392.21823	3072.8
393.2626	2529.2
393.91107	5.5
END IONS

BEGIN IONS
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IONIZATION=ESI
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H52
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
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USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H52
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INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap Velos
IONIZATION=ESI
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H53
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136.18335	20.5
137.14362	48.2
138.05408	3.0
139.18137	82.4
140.09773	10.9
141.22644	111.3
142.01123	9.9
143.06396	44.1
145.06725	22.2
146.14178	4.7
147.26918	52.3
149.08876	170.0
150.10797	37.4
151.22194	57.6
152.17015	14.7
153.20322	114.4
154.24197	22.2
155.18994	77.7
157.12387	538.1
157.8862	22.2
159.16055	24.9
160.14514	27.1
161.03146	35.4
162.33437	12.2
164.17883	35.1
165.15672	58.4
166.10406	6.1
167.11844	132.2
168.27267	26.2
169.16618	210.1
171.14764	142.8
172.16736	14.1
173.12659	78.8
175.15562	8.6
176.34909	18.7
178.13965	41.6
179.39154	23.9
180.03278	9.8
181.17636	45.6
182.35951	26.5
183.13368	66.4
185.19058	99.2
186.80621	53.2
188.02618	25.8
189.09378	32.2
190.15369	4.0
191.01236	31.8
192.37283	8.6
193.09534	30.5
194.34302	40.3
195.21432	46.5
196.23895	34.1
198.86066	12.9
201.16904	24.6
202.12137	42.1
203.28427	24.9
204.18619	41.4
205.21225	13.4
206.22021	62.9
207.18216	49.6
208.19034	27.3
209.16949	14.6
211.17078	47.8
212.25208	23.3
213.88898	12.1
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217.26709	50.4
218.42834	23.2
219.21732	53.6
220.08759	16.0
221.24893	41.5
222.22449	33.5
223.21164	29.4
224.03052	4.6
225.13986	3.6
226.64334	23.1
227.31473	74.1
229.15363	35.4
231.09213	35.1
232.17084	21.3
233.12244	24.5
234.23059	25.0
235.22205	44.5
236.30612	44.6
237.11099	9.6
238.00748	35.2
239.2178	49.8
240.19785	4.5
241.23438	20.0
242.28583	7.6
243.13187	46.9
245.2511	40.7
246.6756	22.5
247.28351	30.2
248.23642	4.8
249.17645	15.0
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251.26074	8.3
252.27625	42.6
253.15628	13.3
255.20505	33.9
257.41986	35.1
258.13538	5.6
258.93118	4.1
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261.51477	18.5
262.19263	148.8
262.97827	40.9
264.21768	11.0
265.32324	20.9
266.392	4.9
267.24301	14.0
271.14169	32.5
271.75122	8.1
272.86682	64.8
275.3103	87.0
276.41833	39.3
277.29285	21.6
278.14938	25.2
279.05765	70.5
280.22424	65.9
281.12259	26.4
282.00256	31.8
283.17624	38.0
285.32617	84.3
286.19913	8.7
287.25766	51.4
288.37216	9.8
290.0267	85.9
291.08481	30.5
292.14786	24.4
293.11932	35.2
295.50623	63.6
296.99911	11.5
298.25131	6.6
299.10156	15.7
300.0545	30.4
301.13196	120.1
302.06644	6.1
303.23801	23.2
304.26917	128.6
305.18707	49.2
306.35159	27.2
310.28195	32.8
311.16794	21.0
312.91083	10.9
314.35117	45.7
315.21786	73.9
316.75827	21.5
318.03415	48.1
318.95633	16.0
320.28946	11.0
321.36365	28.5
323.17346	11.9
325.3085	50.3
326.17386	24.6
327.22153	42.0
328.49026	35.0
329.28015	166.9
330.36823	51.0
331.40234	32.8
332.31372	224.9
333.27475	92.7
334.25052	134.5
335.18759	63.1
336.02106	8.7
337.07196	411.1
339.3974	39.1
340.30624	33.8
341.26443	141.4
342.16943	22.9
343.13989	8.4
344.34314	25.0
345.36932	31.0
346.39014	105.5
347.29105	80.6
348.19055	94.4
349.00034	17.5
350.34723	45.5
351.32477	19.6
355.29385	15.0
356.43887	209.2
357.28204	511.3
358.23447	17.5
359.46619	17.8
360.3284	49.7
361.26218	13.8
362.16071	31.3
363.26776	18.1
364.354	71.5
365.21243	13.8
369.15665	3.2
374.19589	1569.8
375.19821	1990.7
375.86902	35.1
377.22339	29.3
381.3306	13.2
384.33008	94.0
391.28329	2678.8
392.31339	1505.0
393.19473	1076.6
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H54
PEPMASS=392.228546
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -43.082); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H54
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H54
SCANS=963
ADDUCT=[M+H]+
EXACTMASS=391.221246142578
FORMULA=N/A
SPLASH=splash10-0006-0429000000-a18c30dd94d6ab08c17d
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap Velos
IONIZATION=ESI
CHROMATOGRAPHY=LC
71.28581	59.6
72.16986	8.8
73.05837	12.7
83.102	40.0
84.13853	5.7
85.12347	55.2
87.08656	7.6
88.39772	8.8
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90.91035	21.9
92.99117	21.5
95.15155	44.4
97.13901	321.8
99.0208	323.3
101.12212	68.8
102.07523	5.3
105.11633	12.2
106.16562	5.6
107.12351	39.9
109.10894	214.7
110.15253	8.5
111.10764	227.8
112.05415	11.3
113.14053	510.6
114.04134	69.3
115.09727	210.2
117.13335	25.6
119.10159	25.1
121.03484	27.1
122.15257	14.8
123.11907	257.6
124.13292	47.9
125.16706	92.8
125.98299	6.1
127.08115	174.7
129.25629	21.8
130.99258	91.1
132.40842	31.9
133.28224	13.7
135.11433	57.7
137.11447	32.1
139.11226	63.1
141.04289	166.0
142.15874	28.0
143.16342	48.5
144.01505	12.9
145.1935	92.5
146.13901	4.7
147.08548	47.0
148.13585	9.6
149.01199	468.8
150.11667	162.3
151.15999	52.9
152.21198	27.8
153.07864	70.3
154.07578	19.0
155.3389	33.0
157.01605	390.4
158.10617	13.3
159.16245	18.4
161.15442	85.1
162.10017	6.2
163.18544	70.0
164.54779	45.0
165.20581	63.6
166.31267	5.2
167.05664	206.3
168.11774	29.8
169.19391	139.5
169.86417	8.8
171.17386	162.9
173.21758	85.7
175.16809	16.4
177.18257	22.5
178.39984	16.1
179.14423	43.2
181.05585	72.5
183.05276	25.6
185.10767	38.3
186.19025	13.2
187.20325	76.8
189.15186	34.6
191.13632	81.3
192.12929	27.8
193.15582	53.6
195.20731	83.2
198.09134	19.1
199.01132	20.0
201.28284	16.2
202.17499	11.8
203.09549	6.8
204.09137	30.5
205.1828	41.7
206.27487	37.8
207.07993	4.7
208.24796	9.8
209.16107	16.7
210.17612	8.6
211.30991	9.7
213.19818	11.8
214.30493	11.3
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216.3024	5.5
218.22418	24.4
219.20898	22.3
220.2197	18.2
221.14764	39.0
221.76617	16.3
223.35529	16.0
224.03033	39.3
225.49777	8.9
226.19888	2.7
227.1644	28.8
229.18747	8.4
230.20303	6.7
231.21921	71.9
233.24908	72.2
234.21909	42.6
235.05179	91.8
235.81717	12.2
237.23633	47.4
238.24319	57.1
239.2114	45.5
241.18942	29.3
243.12793	101.0
245.12933	22.6
246.30838	12.2
247.59277	48.7
248.21777	76.7
249.11755	28.4
250.26932	23.7
251.32504	26.0
252.16916	36.4
253.26541	19.9
254.1662	48.7
255.11951	45.1
257.10617	55.9
260.08331	57.6
261.117	58.0
262.15314	280.7
263.22974	21.5
265.33398	28.6
266.22351	45.3
267.27005	14.8
268.28937	44.7
269.21219	34.5
270.29059	5.1
273.40143	32.2
274.65359	18.4
276.18439	22.4
277.25055	10.1
278.08609	30.1
279.23102	159.5
280.25836	372.9
282.19992	23.6
284.37717	15.0
285.1481	35.6
286.30411	31.2
287.11234	50.2
288.46255	5.7
289.44229	22.9
290.28635	36.5
291.36981	29.7
292.28177	13.2
293.05362	13.3
294.36435	18.7
295.04938	42.7
296.24335	31.7
297.31982	8.6
300.19513	11.8
301.14383	13.2
304.13632	110.1
305.3053	50.6
307.0206	49.0
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311.2598	33.0
315.08896	106.6
316.1781	8.3
317.14734	42.3
318.11923	15.4
320.34583	12.4
322.19354	13.7
324.36487	8.1
325.37177	57.3
327.45612	11.5
328.50415	70.9
329.28476	151.9
330.32516	29.1
331.18097	36.1
332.29553	321.7
333.36276	170.3
334.3208	120.3
335.1785	50.2
336.23407	13.1
338.01373	6.3
339.17749	26.0
341.20328	71.1
345.38922	39.4
346.40253	122.8
347.28735	110.7
348.3681	78.7
350.07852	57.9
351.27112	47.4
354.94943	14.5
356.15213	161.0
357.14801	532.8
357.81592	9.4
360.31271	50.0
362.04361	6.9
364.34866	134.1
365.37308	40.4
373.30316	328.7
374.33893	1472.6
375.24551	1372.8
376.65891	5.5
377.45261	23.1
384.3598	71.2
391.29922	2490.0
392.30664	1174.9
393.27438	468.3
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H55
PEPMASS=392.228699
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -43.0818; sirius atomic difference: -9C, -16H, 1B, 1F, 6N, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H55
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H55
SCANS=964
ADDUCT=[M+H]+
EXACTMASS=391.221398730469
FORMULA=N/A
SPLASH=splash10-05di-1539000000-e0a3ea326d5c2fb20cf9
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap Velos
IONIZATION=ESI
CHROMATOGRAPHY=LC
69.07283	2.8
71.02743	44.0
72.10029	11.7
73.24459	3.6
81.12356	4.8
83.08903	17.4
85.03421	19.9
87.25113	20.4
88.24191	24.5
91.07619	6.7
93.08414	23.6
95.23721	74.7
96.14227	5.8
97.11543	300.1
98.07953	19.6
99.04414	373.2
99.9739	26.9
101.1326	172.9
102.24193	5.6
103.17404	13.0
105.35044	17.4
107.17043	14.8
109.08971	88.6
110.12499	25.3
111.16782	177.9
113.06873	387.1
114.14713	39.7
115.12778	226.8
116.04053	13.8
117.12819	16.0
117.86315	4.3
119.10786	2.3
121.12378	74.0
122.15443	17.6
123.16177	68.9
125.06879	85.9
125.84566	30.9
127.08717	147.8
129.15958	24.6
131.19412	52.7
133.22589	43.9
134.04138	18.5
135.13727	44.8
136.14914	3.7
137.11404	60.7
138.21231	20.5
139.17651	60.3
140.03427	9.6
141.18173	182.4
143.06795	75.4
144.15393	14.8
145.42792	27.8
146.26089	7.5
147.04202	40.4
149.05035	242.4
150.06522	128.4
151.17868	29.8
152.25063	10.0
153.12671	86.0
154.2995	4.1
155.31912	67.0
157.04715	389.9
158.25186	10.4
159.18469	34.0
160.03349	7.5
161.50659	19.4
163.20427	31.4
164.53177	56.3
165.23767	70.4
167.03726	118.5
168.35255	29.1
169.12421	93.1
170.2617	8.0
171.18311	159.7
172.13116	5.7
173.16798	54.7
175.1636	57.9
177.0936	15.4
178.26881	46.9
179.14929	116.9
181.11499	75.4
182.1225	9.1
182.99666	22.6
184.19402	17.0
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186.20712	19.2
187.13174	30.7
188.09015	8.6
189.28026	29.6
190.07556	5.4
191.04427	29.6
192.25044	27.0
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194.3371	10.5
195.1777	36.2
196.04028	9.4
197.10687	4.3
198.78317	75.9
201.26694	47.3
203.37045	43.4
204.13644	68.1
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206.49518	24.6
207.15948	27.1
208.17383	7.0
209.13696	28.4
210.01874	31.1
211.15701	29.1
213.17728	92.2
215.19293	64.9
217.20905	16.3
218.12131	42.1
219.11404	53.9
220.27325	12.0
221.23093	39.9
222.20248	57.9
223.12482	20.0
225.18933	21.1
227.10394	51.7
229.19	47.6
229.96561	17.4
231.12589	8.5
232.36481	17.4
234.19565	18.7
235.22574	37.5
237.23346	59.2
238.10452	16.2
239.19351	7.7
241.189	45.9
242.19495	8.1
243.15726	88.3
244.22418	6.5
245.18909	10.2
246.10794	10.6
247.14169	37.8
248.37686	9.4
249.23419	41.4
250.34134	3.0
251.26703	10.9
252.358	20.0
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254.23441	11.5
255.36847	17.5
256.92206	29.1
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260.25516	24.7
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262.25342	154.8
263.2496	31.4
264.04434	24.9
265.25009	23.7
266.24405	20.6
267.17737	29.1
269.26071	50.3
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271.15332	14.2
272.24042	4.7
273.25748	22.3
275.23441	19.5
276.21457	59.0
277.11121	75.0
278.4191	63.9
279.21317	58.8
280.18256	274.4
281.09262	17.5
282.24808	4.3
283.14102	16.8
284.25162	10.0
285.26379	49.4
286.04797	20.2
287.19995	37.2
288.056	28.2
289.17957	46.6
290.51105	9.4
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292.20404	33.4
293.29135	18.8
295.11313	63.8
296.19864	17.1
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298.2879	17.4
299.18573	28.2
301.11404	44.6
302.14374	9.0
303.53192	23.4
304.25766	70.3
307.35425	23.4
309.27075	45.6
310.32159	3.5
311.3587	51.2
312.30957	66.0
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314.13196	43.4
315.2012	142.2
316.2338	6.8
317.39734	110.7
318.34689	51.8
320.19351	32.3
321.21356	10.3
323.28134	9.7
325.18607	67.1
326.27725	8.1
328.29941	25.0
329.28555	177.6
330.33688	6.4
331.17621	67.6
332.24579	248.5
333.26288	150.1
334.22314	44.8
335.05917	15.7
336.21259	32.2
337.07373	501.7
337.89771	56.1
339.23129	11.3
341.25027	156.5
343.35477	16.0
344.4343	9.8
345.47705	36.1
346.34113	124.1
347.2886	46.2
348.14005	46.9
349.34183	7.6
350.28229	86.7
351.20004	70.9
355.1069	19.3
356.33264	234.7
357.24783	749.3
358.26334	9.1
360.33206	54.7
361.51431	26.1
362.37408	27.1
363.41467	5.7
364.16629	21.3
369.08347	22.3
373.27347	382.6
374.32016	1064.5
375.19272	1832.6
376.02655	2.0
377.43399	6.8
384.11957	48.0
391.31512	482.0
392.36981	155.6
393.22772	9.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H56
PEPMASS=392.22876
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -43.0817; sirius atomic difference: -5C, -12H, 1F, 3N, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H56
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H56
SCANS=965
ADDUCT=[M+H]+
EXACTMASS=391.221459765625
FORMULA=N/A
SPLASH=splash10-0006-0319000000-1a2fd10c7ec451a43285
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap Velos
IONIZATION=ESI
CHROMATOGRAPHY=LC
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73.28087	8.4
83.12143	18.8
85.16352	31.5
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96.16606	11.2
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101.12215	173.6
102.48245	21.9
107.16869	50.8
109.0825	176.0
110.03932	27.8
111.11438	160.6
113.08036	256.4
114.17561	26.7
115.132	206.6
117.15692	26.2
119.12856	49.6
121.18645	104.2
123.05879	177.4
125.13131	87.2
127.11417	122.4
129.10428	47.7
131.28551	88.0
132.12286	11.9
134.10368	5.1
135.17708	102.1
135.9726	14.9
137.1308	76.3
138.02953	5.7
139.1163	72.6
140.1925	7.5
141.05518	100.2
142.07446	4.9
143.14777	37.9
144.05339	3.1
145.08032	35.0
147.2337	21.6
148.29459	3.2
149.11362	168.8
150.065	49.7
151.19272	48.3
153.10083	39.8
154.19543	10.2
155.15593	47.1
157.08064	348.8
159.1035	31.2
160.48344	13.0
161.22842	17.3
162.32513	24.8
163.07184	23.1
164.18402	13.4
165.13861	38.8
166.23456	13.2
167.17603	72.8
168.10638	19.5
169.16864	115.2
170.02139	9.9
171.06595	56.3
173.14325	34.6
174.28693	12.6
175.08192	46.8
176.19498	6.9
177.16722	20.3
178.24727	18.2
179.08099	43.0
179.94785	9.2
181.01846	27.9
182.50493	17.0
183.15535	15.8
184.14383	63.8
185.14349	47.5
186.07794	5.7
187.2188	54.9
189.14325	6.8
190.12741	11.1
191.09579	24.8
193.28897	27.8
194.19189	11.8
195.11844	50.7
196.36615	22.3
197.18536	35.1
199.27863	44.0
201.12509	11.3
203.29276	24.4
204.21854	24.5
205.1759	20.5
206.10355	11.8
207.18872	26.7
209.20496	29.4
211.11993	38.7
212.95901	36.7
215.16339	96.6
216.26373	4.9
217.36758	10.7
218.07498	10.2
219.1376	50.3
220.35947	8.0
221.00165	40.4
222.20798	40.6
223.15701	9.2
224.23846	7.0
225.17218	12.7
227.05188	47.3
229.21939	8.9
230.26794	9.1
231.2066	24.4
232.27835	30.7
233.31561	18.1
234.16107	40.9
235.21301	28.2
236.21365	18.8
237.08374	51.4
238.26447	26.5
239.26968	9.1
241.22153	31.4
243.28491	21.5
244.40417	24.3
245.16342	8.3
246.03424	7.9
248.194	6.8
249.1098	28.5
250.18896	10.7
251.26251	49.5
252.19873	8.6
253.06	26.6
255.14288	7.8
256.22302	23.4
257.20877	66.9
260.15121	22.7
261.2001	86.8
262.19644	159.3
263.03308	10.5
264.93271	65.5
266.20697	23.0
268.80185	8.5
270.24927	22.7
271.31284	23.4
272.17407	20.1
273.20102	30.5
274.19574	11.5
274.88608	13.7
276.18637	40.9
277.19659	27.7
278.15817	38.5
279.22836	68.1
280.17719	81.7
280.95749	28.9
282.27127	6.6
284.27527	9.8
285.80319	2.6
287.19333	9.8
288.19775	25.0
289.10406	11.0
290.08282	19.0
291.12967	39.5
292.1915	39.4
294.25998	11.2
295.20065	31.5
296.28253	7.1
297.31015	12.9
298.10526	7.0
299.30566	15.3
300.58984	5.5
301.23322	66.5
302.02637	3.5
303.26453	12.4
304.21606	74.3
305.30142	65.3
306.2338	11.1
310.1344	3.2
311.45813	12.2
314.30399	13.5
315.16376	64.8
317.26569	71.7
318.2627	60.0
319.26672	15.5
320.27451	10.9
321.20557	9.5
321.99597	6.8
323.29132	14.5
325.21808	74.5
326.53424	28.8
327.591	9.2
329.28052	220.2
330.39697	53.9
331.47269	63.0
332.31778	112.2
333.2149	62.8
334.23462	41.1
335.14117	74.9
336.26971	35.2
338.27399	18.1
339.19363	12.6
341.17178	201.8
344.26959	14.4
346.1908	89.7
347.28873	126.1
348.44363	27.9
349.30206	24.8
350.34943	45.2
351.28238	24.6
356.2243	159.5
357.17892	681.6
357.83432	16.7
359.23538	22.5
361.22809	14.8
362.29584	16.4
364.56961	12.0
369.15869	7.7
373.43552	33.8
374.32663	1063.1
375.18497	1735.9
376.23969	8.6
377.3205	20.8
379.89984	5.1
384.25488	113.6
391.29572	2195.7
392.23193	1642.9
393.22894	954.3
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H57
PEPMASS=392.22876
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -43.0817); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H57
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H57
SCANS=966
ADDUCT=[M+H]+
EXACTMASS=391.221459765625
FORMULA=N/A
SPLASH=splash10-05dj-1539000000-cf011c97775f1a7541d2
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap Velos
IONIZATION=ESI
CHROMATOGRAPHY=LC
67.24971	6.4
71.06132	14.9
71.82148	5.0
73.15602	4.2
81.69251	12.4
85.12943	28.8
87.12652	15.7
88.19142	9.4
89.17881	30.4
93.16011	19.1
95.13005	72.6
97.09753	183.6
98.13413	3.6
99.05556	293.0
101.16122	93.2
103.13951	12.7
103.95918	6.7
107.09331	7.3
109.13186	94.3
111.12967	119.7
113.05109	272.2
114.18118	91.7
115.09363	123.8
115.97205	16.4
117.19954	4.2
119.37664	2.2
121.13144	40.6
123.05548	125.9
123.96844	11.0
125.13546	88.8
126.15305	3.0
127.12926	147.7
129.06351	48.4
131.09695	76.8
133.09183	11.0
135.08014	19.7
137.16058	29.9
137.9416	21.2
139.0419	28.4
139.99765	3.8
141.15649	72.4
143.10895	61.9
144.51913	13.5
145.14027	15.6
147.31046	6.4
147.93695	7.5
149.10324	199.6
150.10168	65.4
151.10886	63.3
152.83655	43.7
154.12927	10.4
155.27002	17.3
156.55251	45.5
157.20151	320.1
159.05453	19.3
161.33665	15.9
162.95691	14.7
164.06958	15.2
165.03056	64.5
166.20212	7.8
167.1075	103.7
168.18369	10.3
169.14262	141.6
171.14267	86.7
173.1167	31.3
174.2319	26.4
175.23917	10.9
176.23369	17.9
177.21353	21.8
178.35651	23.0
179.22446	13.3
180.17732	6.5
181.23624	46.6
182.34145	12.7
183.26624	11.4
185.23056	33.8
187.21518	39.4
188.28983	15.4
189.11482	13.0
192.0914	8.0
193.01392	22.6
195.05136	11.1
196.11008	4.8
198.12302	9.2
199.18869	19.7
200.1167	11.2
201.27185	60.0
202.19586	26.3
203.19855	14.4
204.14999	19.6
205.04123	8.9
206.19528	9.6
206.9892	13.3
208.18558	31.6
209.215	2.8
210.14572	7.8
211.14447	3.9
213.16074	18.9
215.06458	20.4
217.12711	16.3
218.13452	25.2
219.22943	34.9
220.12238	17.4
221.12814	46.3
223.07999	4.7
224.23364	13.0
225.13733	17.3
227.18225	25.3
230.24258	10.7
231.11249	31.8
232.1745	8.1
234.17023	15.0
235.18454	19.0
236.20764	3.1
237.12021	15.0
238.2197	36.0
239.19867	31.2
240.18631	4.9
242.14832	17.1
243.15869	28.6
244.42609	43.9
245.21634	25.3
246.0834	27.0
247.23611	11.2
248.6131	3.1
249.27576	15.7
250.03671	4.8
252.24969	5.5
253.21976	19.5
255.12915	16.1
256.08939	33.9
257.1095	29.0
258.29773	28.0
259.80554	36.9
261.11542	99.6
262.26514	116.5
263.18195	26.1
264.22214	46.2
265.03854	17.5
266.27158	41.2
267.25729	18.0
269.13449	3.1
270.3374	20.0
271.25754	23.3
272.08679	54.5
273.18814	45.6
275.19998	3.6
276.22794	12.3
277.29712	31.3
278.16791	28.5
279.255	102.3
280.22052	176.2
282.43375	4.5
283.36169	35.5
284.26929	6.3
285.1315	52.6
286.07571	16.1
287.11954	25.8
289.4061	3.3
290.25491	13.9
291.44244	38.4
292.45932	41.3
293.18088	2.6
294.1778	4.8
295.28003	43.0
296.34735	11.1
297.1702	20.3
299.16266	32.8
301.42429	34.1
302.13736	18.6
303.25256	42.8
304.24069	63.9
305.3215	107.0
306.74222	31.1
308.37476	8.8
310.12823	16.0
311.22482	26.4
312.47461	6.3
313.30945	9.2
314.2959	16.6
315.17715	133.5
317.23837	32.0
318.30661	32.9
319.14871	15.5
320.17584	51.9
321.30881	16.0
322.44223	24.5
323.27768	7.4
325.23721	37.7
327.439	16.9
328.52301	22.7
329.28403	62.8
330.22116	11.7
331.29391	45.0
332.2879	180.6
333.19714	79.1
334.35828	43.7
335.32352	9.4
336.30795	28.6
338.12469	4.8
339.28503	9.8
340.26611	8.9
341.22534	82.2
343.21344	10.5
344.45404	19.6
345.39691	25.5
346.28775	49.0
347.29147	110.3
348.3262	124.8
349.14929	21.8
350.46689	51.0
357.19803	472.9
360.28333	12.4
362.22467	28.9
363.13632	25.5
364.31265	20.1
373.43277	91.8
374.39523	805.1
375.19614	1215.0
375.99771	23.1
384.30435	141.9
391.36499	526.5
392.336	151.8
393.20755	81.9
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H58
PEPMASS=392.23
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -43.0805; buddy atomic difference: -7C, -13H, 5N, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H58
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H58
SCANS=967
ADDUCT=[M+H]+
EXACTMASS=391.2227
FORMULA=N/A
SPLASH=splash10-002f-0429000000-80003d1726c8414ec174
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap Velos
IONIZATION=ESI
CHROMATOGRAPHY=LC
69.29102	24.5
71.48649	10.9
72.18655	5.9
73.17272	6.7
83.14366	21.3
85.1536	39.0
87.19319	15.5
88.25724	17.9
90.15536	14.3
91.14928	28.8
93.12192	43.3
95.1382	71.0
96.04263	18.5
97.09367	407.7
98.12971	29.7
99.11551	490.1
100.08009	8.7
101.06558	135.1
103.14892	10.7
105.09586	56.6
107.15123	61.2
108.09182	10.6
109.0341	142.1
110.08255	7.6
111.10325	254.6
112.99191	537.5
114.15852	17.8
115.06116	292.4
116.1038	4.6
117.02376	19.9
119.15961	68.3
119.9985	3.8
121.1936	111.7
122.16703	5.6
123.03486	221.7
124.14093	27.0
125.16869	163.0
126.34143	7.3
127.14359	154.6
129.13528	15.0
131.15096	132.6
132.13303	4.6
133.14873	16.9
134.1584	4.8
135.18188	57.8
136.03091	15.0
137.0582	119.7
138.12579	32.8
139.14847	121.8
140.25589	13.5
141.14328	152.0
142.12424	4.8
143.12413	51.3
144.89964	24.5
146.26642	18.4
147.0434	61.4
149.0256	196.4
150.06287	81.9
151.31721	43.1
153.09749	80.0
154.26938	3.1
155.15103	28.4
157.07832	523.9
158.17545	7.9
159.15428	84.5
160.32532	23.7
161.19278	32.9
162.04024	24.4
163.18565	10.9
164.20959	55.7
165.13423	83.2
165.85797	14.9
167.0509	78.8
168.18268	24.6
169.15135	187.9
170.99081	150.2
172.19728	3.3
173.18005	52.8
174.42928	45.8
175.07521	69.3
176.0437	6.1
177.16037	53.1
178.16351	47.8
179.116	68.8
180.34549	7.2
181.1142	64.8
183.18828	17.5
185.1803	57.5
186.10794	5.6
187.17143	42.0
188.50537	13.0
189.2113	12.1
190.02274	17.6
191.26877	30.4
192.23706	40.3
193.21066	10.7
195.17572	76.6
196.3027	30.9
198.24362	6.9
199.07401	29.2
201.02032	12.3
202.12189	47.5
203.15982	60.1
204.4082	97.9
205.22394	23.7
206.0863	17.1
208.17136	4.8
209.11041	68.8
210.14389	2.7
211.18213	31.5
211.99969	18.7
213.19086	42.4
214.008	16.8
215.20206	104.5
217.21802	20.0
218.1803	20.5
219.06827	46.7
220.22522	40.0
221.2023	21.3
222.14752	13.3
223.15091	41.2
224.10345	12.5
225.1889	11.0
226.27771	8.8
227.15353	79.1
228.18344	5.3
229.13708	66.5
231.21967	50.1
232.1691	16.2
233.30917	26.6
234.21991	72.4
235.17139	20.0
236.2749	14.6
237.35904	65.3
238.07309	10.3
239.19724	30.3
240.11978	21.2
241.16553	61.9
242.18076	5.6
243.09128	95.8
244.19824	6.0
245.15561	43.9
246.21698	18.8
247.18338	13.7
248.29224	37.9
249.23129	60.4
250.23007	47.5
250.99884	37.0
252.18439	8.5
253.13324	28.7
254.36884	4.0
255.2001	38.7
257.15076	51.6
258.17474	5.3
259.18518	62.2
260.26471	43.3
261.3284	67.9
262.18393	170.3
263.20465	43.8
264.26935	48.8
265.28531	12.4
266.0726	8.3
267.19809	14.9
269.26492	46.8
270.79453	47.5
271.5983	3.9
272.36856	14.9
273.43185	9.9
275.20645	42.4
276.1384	83.3
277.19315	87.6
278.23511	84.6
279.19778	96.5
280.17401	101.2
281.19824	24.5
282.03259	7.2
283.09668	14.2
285.21429	14.9
286.20395	18.8
287.22446	70.7
289.20819	31.7
290.21899	19.1
291.11462	40.7
292.18927	24.9
293.30795	9.6
294.15787	48.7
295.20251	35.6
296.13617	17.7
297.09048	42.9
298.08774	8.6
299.10843	76.0
300.24265	20.2
301.21393	31.0
303.2063	32.4
304.20602	108.8
304.97864	13.3
306.35342	38.2
307.34988	12.8
308.17261	38.8
310.30392	12.4
311.20297	46.5
312.1572	14.0
313.23132	22.2
315.15472	91.6
316.25937	15.0
317.32718	126.2
318.33279	33.9
320.96326	16.4
322.28674	5.7
325.28503	79.2
327.20459	67.4
328.33133	38.8
329.2829	236.8
330.33588	10.9
331.24289	34.4
332.31442	265.9
333.211	141.5
334.29944	145.6
335.24713	62.9
336.06158	37.7
337.02289	182.2
338.34653	18.9
339.27347	31.0
341.17065	147.2
342.12424	10.0
345.15543	21.1
346.28751	86.8
347.29092	231.3
348.2352	41.3
349.16666	23.6
350.4686	56.5
351.29773	38.2
354.2785	8.9
355.34686	90.4
356.34818	152.7
357.26331	732.6
358.02655	8.1
359.30948	20.0
360.28326	16.9
361.28207	11.3
363.34714	2.9
364.33603	33.4
369.05209	11.2
373.31152	384.6
374.28061	1566.4
375.18951	2189.7
376.1095	57.7
377.21814	15.7
382.03851	4.3
383.24811	20.8
384.31738	31.1
391.27081	2873.8
392.25595	1104.7
393.19693	306.6
410.9982	11.6
515.51672	13.4
599.33429	3.3
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H59
PEPMASS=392.229034
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -43.0815; sirius atomic difference: -14C, -27H, 10B, 2F, 1N; buddy atomic difference: -7C, -13H, 5N, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H59
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H59
SCANS=968
ADDUCT=[M+H]+
EXACTMASS=391.221734423828
FORMULA=N/A
SPLASH=splash10-056r-1529000000-e64742dac4e7cba19363
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap Velos
IONIZATION=ESI
CHROMATOGRAPHY=LC
71.24626	17.2
72.8395	9.6
81.1891	13.0
83.21758	32.0
85.10399	57.6
87.24541	48.7
88.22059	6.1
91.10485	24.8
93.14921	39.8
94.08004	15.1
95.10089	122.1
96.04914	3.9
97.04635	455.0
98.16811	41.3
99.07887	664.5
101.13948	202.3
101.84496	8.1
103.23632	11.2
104.29366	2.9
105.1319	17.0
107.12318	34.8
108.1469	21.8
109.12775	150.3
111.13832	168.7
112.1186	6.1
113.14954	473.1
114.20322	24.0
115.1336	253.3
116.23059	5.1
117.21107	26.1
118.07913	5.2
119.17233	25.3
120.18962	10.1
121.26695	53.6
122.08575	9.1
123.12185	229.5
124.27562	9.2
125.12822	155.9
126.2057	10.6
127.08149	200.6
128.12259	9.6
129.10388	91.2
131.164	96.1
132.28619	10.8
133.15863	9.7
134.20959	14.1
135.16104	61.3
136.11232	29.8
137.19312	107.2
138.25333	11.6
139.0157	112.8
139.80783	19.2
141.12619	149.4
142.20343	15.3
143.12	63.6
144.14957	19.5
144.93637	11.8
146.0766	26.7
147.09906	38.6
148.12692	18.0
149.11766	136.2
150.11301	85.9
151.25397	65.9
153.18155	123.1
154.09273	3.6
155.16457	93.4
156.06833	4.9
157.06931	518.7
158.05161	6.0
159.2117	59.0
160.1893	21.9
161.13525	24.5
163.20192	27.7
164.10503	23.1
165.13321	109.6
166.32286	27.4
167.11087	120.9
168.20605	20.9
169.21492	163.6
170.34151	37.2
171.10472	160.7
173.18286	40.5
174.1272	6.1
175.18738	30.0
176.134	12.1
177.19986	43.2
178.27486	6.8
179.09766	50.2
180.21391	10.1
181.20773	40.0
182.28171	30.1
183.12103	17.5
185.09671	74.0
186.23367	5.1
187.12895	116.0
189.11017	48.6
191.13132	22.9
192.19228	8.0
193.08575	28.4
194.12589	59.9
195.26642	49.4
196.1535	8.2
197.21475	10.1
199.29074	50.6
201.14734	33.3
202.12228	13.1
203.12231	13.6
204.10614	33.3
205.10254	38.2
206.26215	44.5
207.12885	39.3
209.12366	60.8
210.11215	10.8
211.1297	22.1
212.15952	17.2
213.22113	67.9
215.01254	32.6
215.76611	16.7
217.2468	13.4
218.22598	9.4
219.38171	30.8
220.16296	25.2
221.22412	27.8
222.29568	25.3
223.19604	28.7
224.20163	15.4
225.62247	8.9
227.20065	63.8
229.08862	63.5
230.11816	6.3
231.19067	39.1
233.20108	8.2
234.28497	21.1
235.2265	49.6
236.44547	5.8
237.21893	4.2
238.28802	16.1
239.17502	34.4
241.25897	35.5
242.01999	10.0
243.1785	94.3
245.22855	41.6
247.12036	16.2
248.10779	7.1
250.22296	24.5
251.2399	18.9
252.06107	14.2
253.35849	32.9
254.36499	3.4
255.17456	10.8
257.21039	49.7
258.09299	23.1
259.16367	28.9
260.26984	34.4
261.26868	44.6
262.1904	202.3
263.28024	10.6
264.20309	18.2
265.38245	22.5
267.35037	21.2
269.88855	35.1
271.08652	42.3
271.9939	24.2
272.94745	26.9
273.90387	34.5
274.72116	21.0
276.57883	19.9
277.1795	78.3
278.26361	65.7
279.28363	122.1
280.2308	128.5
281.53699	3.5
282.27682	11.9
283.87613	23.5
285.21912	28.8
286.91885	19.1
288.23242	42.8
289.26825	27.8
290.36591	33.7
291.19666	55.7
292.24759	7.5
294.29984	17.2
295.25986	58.8
296.3584	18.2
297.26263	14.1
299.0806	65.6
300.47543	25.4
301.22946	28.7
302.30573	12.3
303.26407	59.3
304.09863	71.2
305.14755	20.2
306.39438	28.6
307.22559	19.6
308.21283	16.6
309.11215	15.2
310.17801	15.0
311.35782	15.0
313.10324	23.7
314.47845	34.9
315.21219	140.4
316.38373	45.6
317.15555	38.3
318.20593	40.3
319.21533	40.7
320.26389	56.8
321.09625	9.4
323.24887	8.7
324.18948	7.0
325.26376	91.7
327.32672	24.7
328.66943	39.1
329.28445	273.7
330.02023	25.8
331.33133	12.1
332.32953	228.8
333.22736	60.2
334.24878	56.3
335.21021	35.9
336.39993	30.0
338.39517	4.6
339.25195	26.3
340.26312	27.7
341.19885	167.9
343.35129	6.4
345.15118	66.3
346.36185	146.4
347.2962	53.9
348.3197	87.5
349.30719	48.8
350.29782	25.6
351.18329	32.2
354.28421	5.7
355.40536	107.9
356.27264	116.4
357.20795	794.3
358.40375	17.8
360.37006	10.5
362.4895	8.7
363.31424	8.3
364.35757	47.0
365.00201	6.9
369.30493	10.3
373.36734	229.3
374.22415	1054.2
375.14804	2253.1
375.9581	29.4
377.26169	19.8
383.38342	60.0
384.28586	6.7
391.23196	945.5
392.24655	311.0
393.32642	92.1
394.44678	2.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H5A
PEPMASS=392.229004
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -43.0815; sirius atomic difference: -10C, -9H, 5N, -1O, 1S; buddy atomic difference: -7C, -13H, 5N, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H5A
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H5A
SCANS=969
ADDUCT=[M+H]+
EXACTMASS=391.22170390625
FORMULA=N/A
SPLASH=splash10-002f-1429000000-c3bbd3f340ee9db1b799
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap Velos
IONIZATION=ESI
CHROMATOGRAPHY=LC
69.10995	13.7
70.49239	2.5
71.29078	21.9
72.24924	19.8
73.11708	29.4
81.17535	3.0
83.17096	12.9
85.12811	16.0
88.17736	34.0
89.09067	5.6
90.96606	30.1
93.14795	21.1
95.15657	115.4
97.08926	371.8
98.13272	11.9
99.05519	640.6
100.03558	9.9
101.18243	154.9
102.09897	2.9
103.10812	13.7
105.32544	6.7
107.09277	46.2
108.20647	2.8
109.03601	140.2
110.02783	13.4
111.1586	177.1
112.1082	10.9
113.08928	448.1
114.11595	15.9
115.18206	186.2
116.19293	7.3
117.18439	10.6
119.22167	24.1
121.25194	25.0
123.03178	188.1
124.24435	18.4
125.11902	126.3
126.37585	25.8
127.1461	146.2
129.08954	12.1
130.10968	9.5
131.11716	81.7
132.19708	10.7
133.07513	4.7
134.08716	5.1
135.00421	34.9
137.14047	39.4
138.17743	5.9
139.02646	93.1
140.00371	4.3
141.12683	150.9
142.0773	6.4
143.19598	29.6
143.94006	4.0
145.06055	16.5
146.15842	6.2
147.19318	27.4
149.02888	123.1
150.09061	53.0
151.18753	35.6
152.20592	6.5
153.14798	66.1
154.15697	16.6
155.09862	44.3
157.05334	465.7
157.90393	38.1
159.24536	57.8
159.981	13.3
161.13092	46.2
162.23254	25.3
163.18457	33.9
164.16785	35.4
165.16699	30.6
166.18576	25.9
167.24284	68.4
168.16888	7.7
169.17149	237.1
170.19099	6.5
171.1284	163.8
172.20392	18.0
173.14246	49.9
174.18381	5.3
175.18842	16.4
177.20413	33.5
178.07962	5.3
179.1105	34.2
180.09044	6.1
181.2229	52.0
182.42517	7.8
183.2451	30.5
185.1438	83.0
187.14636	126.5
188.11987	21.5
189.21033	31.5
191.05724	62.7
193.17264	28.3
195.10056	69.2
196.26691	5.2
197.10416	33.1
199.07233	47.7
201.19577	83.0
202.1615	23.5
203.17996	28.1
204.10876	70.8
205.19846	25.7
206.1203	52.0
206.97897	33.0
208.09909	34.7
209.23013	41.8
210.09433	15.6
211.29282	29.4
213.16061	14.2
215.09937	76.8
217.05905	42.2
218.04367	18.0
219.08716	74.3
219.82755	18.9
221.14951	63.5
222.3324	23.0
223.20383	44.3
224.65622	10.3
225.29953	6.3
227.1514	77.3
227.85849	3.2
229.25186	63.3
230.14154	4.0
231.2287	47.2
232.11221	20.0
233.37631	32.2
234.22861	32.0
235.17621	35.8
236.19403	30.3
237.19366	41.6
238.31012	44.0
239.13992	54.3
241.15543	41.1
242.31531	11.5
243.1709	72.2
245.17911	91.2
247.18018	20.2
248.45114	9.6
249.09668	17.8
250.19037	26.4
251.10629	37.5
252.07883	10.9
253.33661	30.3
254.16968	13.8
255.13882	41.5
256.30048	7.5
257.1904	20.2
259.13776	18.3
260.27582	40.3
261.20877	68.6
262.10641	149.8
264.03503	45.2
266.25241	13.1
269.20438	25.1
270.36798	21.7
271.26691	13.8
272.12067	18.9
273.14771	66.7
274.24069	8.3
276.18405	38.6
277.20615	56.3
278.11975	9.9
279.24985	105.1
280.11624	133.6
281.17874	14.8
282.23904	14.6
283.33032	18.5
285.13757	16.8
287.17273	59.7
288.21097	18.4
289.354	20.3
290.6246	25.6
291.28149	47.7
292.25449	32.9
293.08548	2.1
294.14429	19.0
295.39075	15.7
296.78299	39.5
297.90482	28.8
299.13568	7.3
301.26767	78.4
301.95346	30.0
303.39166	23.5
304.24353	107.9
306.19336	15.1
307.20673	19.1
309.38202	5.9
311.04791	19.8
313.24359	44.0
314.02158	6.9
315.19272	93.5
316.25894	25.4
317.17676	61.3
318.27084	75.5
319.27383	56.1
320.72894	19.3
321.35327	2.0
323.026	15.8
324.41986	12.5
325.25064	29.4
327.07156	22.6
328.34204	25.0
329.28815	234.5
330.14862	39.6
331.23715	53.6
332.34186	161.7
333.21744	78.4
334.31244	57.3
335.28168	31.8
336.18808	7.5
338.38422	18.7
339.29459	105.3
341.20294	170.0
343.18909	10.0
344.25531	9.2
346.34842	154.3
347.30072	122.6
348.35889	117.0
349.2179	48.2
350.35175	55.9
351.17358	25.0
354.23871	4.8
355.32776	37.4
356.2804	158.6
357.17429	791.0
358.1077	13.2
359.3342	3.6
361.5975	15.5
362.27338	9.7
363.14362	5.8
364.33649	33.7
365.28149	5.6
369.10394	17.7
369.7644	8.4
373.33813	232.8
374.30865	975.2
375.16364	1721.1
376.77103	4.8
381.26498	10.4
384.33948	57.7
391.26624	1692.9
392.23676	745.5
393.30478	359.3
394.08023	13.6
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H5B
PEPMASS=392.229126
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -43.0814; sirius atomic difference: -7C, -13H, 5N, -1O; buddy atomic difference: -7C, -13H, 5N, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H5B
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H5B
SCANS=970
ADDUCT=[M+H]+
EXACTMASS=391.221825976563
FORMULA=N/A
SPLASH=splash10-002f-1529000000-58db76d7d7b0ff942242
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap Velos
IONIZATION=ESI
CHROMATOGRAPHY=LC
69.0023	8.0
71.0743	19.6
72.16196	22.1
72.99309	29.5
81.11243	15.4
82.14495	7.5
83.19711	38.0
85.19888	42.4
87.19196	8.5
88.12	4.7
89.03664	21.4
90.18054	4.2
90.98759	3.7
93.12873	37.6
94.35753	32.0
95.09618	104.0
96.18731	3.6
97.0399	367.8
98.10294	22.3
99.05428	600.3
100.39891	29.7
101.10784	159.7
102.21001	10.2
103.02927	13.4
105.12904	14.6
107.09784	46.0
108.98869	230.5
110.14906	26.4
111.1003	179.9
113.02284	507.7
113.976	52.9
115.08757	185.6
116.11411	3.6
117.02796	18.3
118.1923	7.9
119.22374	13.2
121.06494	70.5
122.12779	58.9
123.05546	263.0
124.18994	21.6
125.15863	112.2
127.11033	261.5
128.258	9.2
129.23654	41.4
131.09106	117.1
132.06778	31.8
133.24989	20.1
135.11887	37.6
137.09093	71.6
138.19376	19.9
139.07172	134.6
140.16025	22.8
141.15955	97.2
142.11386	21.6
143.07114	24.3
147.17981	29.0
149.06174	216.7
150.03215	64.0
151.2394	39.2
152.06808	6.1
153.08493	108.2
154.05208	10.4
155.12845	114.0
157.02356	557.1
158.02988	18.3
159.12738	78.8
160.13916	6.0
161.31744	21.3
162.24509	19.4
163.27626	25.9
164.24014	54.7
165.117	77.5
166.18634	11.7
167.15698	165.3
168.2482	13.2
169.06831	116.2
169.88872	6.2
171.11935	183.2
172.43744	3.6
173.0784	50.6
174.37894	6.2
175.20657	25.2
176.26097	29.4
177.22652	35.2
178.06114	12.0
179.12778	25.7
180.14325	13.3
181.16434	35.5
182.53075	48.3
183.25229	65.3
184.14105	13.2
185.05753	38.1
187.1662	72.7
188.20093	23.0
189.20697	28.5
191.14072	42.5
192.32416	19.5
193.16812	38.5
194.13391	15.1
195.22369	75.3
196.18832	4.0
197.30655	28.2
199.17612	62.7
200.36139	8.5
201.12213	27.6
202.24811	7.6
203.20355	31.7
204.08826	66.5
205.14481	38.8
206.23358	23.4
207.27505	2.2
209.20868	26.9
210.22879	18.3
211.15417	3.2
213.17108	30.0
214.24152	14.0
215.08133	68.3
217.17773	49.5
218.18042	13.0
219.20026	63.6
219.92087	2.5
221.1351	11.0
222.21457	14.7
223.29868	27.2
224.23865	21.8
225.25037	25.1
226.42126	25.4
227.18954	74.1
229.20139	26.2
231.16779	70.6
232.34628	8.8
233.15887	22.1
235.20389	28.9
237.0498	35.7
238.12921	51.3
239.18234	42.2
241.29221	31.5
242.36871	14.4
243.11993	52.9
245.09164	93.6
246.11255	5.8
247.16934	11.0
248.54916	13.7
249.19858	8.9
250.09924	35.5
251.3396	6.3
253.12061	4.1
254.58969	15.4
255.39539	3.7
256.16174	21.8
257.06131	12.2
258.10013	29.4
259.13318	20.2
260.33508	51.4
261.172	39.1
262.2052	253.2
263.21906	72.5
264.06876	13.8
265.13892	24.0
266.36273	33.3
267.29694	7.3
268.23233	25.1
269.19571	60.2
270.90591	14.3
272.12976	9.3
273.15009	75.2
274.00742	19.3
275.22568	8.9
276.25424	70.1
277.33112	62.9
278.24304	57.0
279.18271	103.9
280.26941	191.2
282.5639	21.3
283.51816	4.8
285.15771	42.4
286.55615	60.1
287.3082	11.3
288.1337	11.6
289.13718	19.6
290.29556	13.6
291.19812	16.6
292.20486	50.1
293.28928	45.2
294.26028	23.8
295.21439	46.2
296.36261	22.0
297.43951	19.1
299.14297	24.1
301.13812	45.7
302.26047	3.4
303.14053	15.7
304.23575	76.9
305.23181	19.8
307.21722	15.9
308.30896	29.4
309.50995	9.0
310.39224	11.5
311.07092	23.6
312.52676	11.4
313.19366	40.6
314.36505	34.2
315.24417	80.0
316.25107	42.0
317.21887	97.0
318.29041	46.3
318.98138	25.6
320.22565	22.5
321.40863	13.4
322.97165	10.3
325.3909	46.8
327.68628	19.3
329.28525	190.5
330.20026	54.6
332.16925	245.2
333.15277	118.6
334.26923	157.9
335.5943	38.7
339.1283	20.2
341.15414	170.3
342.02487	9.2
343.69574	3.7
344.60486	24.4
345.38101	21.3
346.37137	134.1
347.29404	104.4
348.28433	88.6
349.58279	31.4
350.33383	45.2
351.3064	8.7
355.95068	216.1
357.19525	889.7
357.90869	8.7
360.33337	10.0
362.36145	42.2
364.25742	19.5
365.33994	15.5
365.95081	6.3
369.07193	12.1
373.35825	245.9
374.27335	1185.1
375.22162	1978.8
375.96097	6.7
377.30261	15.1
384.30933	44.0
391.26959	2128.0
392.319	735.1
393.21829	275.9
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H5C
PEPMASS=392.229218
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -43.0813; buddy atomic difference: -7C, -13H, 5N, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H5C
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H5C
SCANS=971
ADDUCT=[M+H]+
EXACTMASS=391.221917529297
FORMULA=N/A
SPLASH=splash10-0006-0429000000-535f6a518e32e64e1b73
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap Velos
IONIZATION=ESI
CHROMATOGRAPHY=LC
69.00595	10.3
71.19097	11.9
73.30412	13.6
81.18423	2.8
82.07988	3.2
83.14513	19.2
84.2122	7.2
85.15088	84.3
86.17492	9.7
87.09646	8.5
88.24784	8.9
89.03723	6.2
91.14302	15.1
93.16168	45.4
95.15543	134.5
95.97846	14.3
97.13028	382.2
98.07045	12.7
99.04239	478.4
100.16219	13.0
101.10695	159.9
102.06845	23.3
103.08714	9.9
105.24956	19.6
106.14257	2.7
107.18677	49.1
109.09248	159.5
110.11933	19.7
111.13457	211.9
112.12611	16.8
113.1067	548.3
114.20856	62.7
115.12485	311.7
115.9239	4.3
117.05879	27.2
119.15961	14.4
121.13052	112.5
121.91454	5.2
123.04485	182.6
124.02322	14.7
125.16326	98.6
126.48477	47.3
127.14124	133.6
129.12207	57.5
130.10669	10.1
131.17044	102.0
133.0891	24.1
134.19727	5.9
135.15788	45.9
136.03316	14.1
137.06735	91.2
138.28769	18.3
139.14766	141.5
140.07123	15.8
141.06339	248.9
142.20363	18.6
143.05991	41.1
144.19908	21.0
145.03159	32.7
146.11746	12.5
147.24159	44.1
149.03838	203.3
150.00343	65.1
151.11366	38.4
152.11279	16.4
153.13193	136.4
154.10695	13.6
155.06541	112.2
157.02512	656.3
158.18121	17.8
159.22873	39.9
160.34338	22.8
161.20001	19.4
162.2438	27.3
163.10347	43.8
164.15219	45.7
165.15491	78.6
166.08179	10.9
167.19176	50.1
167.92123	6.5
169.17105	145.5
170.06122	27.2
171.04834	179.8
171.96727	7.7
173.14828	48.8
174.11771	23.1
175.20058	13.5
176.24698	2.8
177.26804	75.0
178.23903	20.0
179.13522	37.1
180.06	29.9
181.17084	72.5
181.9976	3.5
183.16115	87.4
185.1395	51.2
186.30417	5.8
187.14977	137.4
189.18771	180.3
191.07654	71.9
192.24487	14.8
193.12448	41.3
194.22961	8.5
195.13171	59.6
195.94629	2.4
196.931	10.7
198.32236	12.4
199.16849	51.4
201.01675	50.6
202.23547	29.0
203.11032	36.4
204.16101	41.7
205.12854	19.8
206.31897	31.6
207.20126	17.3
209.08063	30.1
210.13492	19.5
211.20865	30.4
212.11673	6.2
213.25403	44.7
214.07617	4.7
215.07141	37.8
216.3223	3.2
217.12872	27.3
218.18927	29.7
219.16458	45.4
220.21713	33.6
221.18256	37.9
222.19446	44.1
223.1564	43.3
224.29306	12.1
225.22437	14.1
226.99219	105.9
227.61963	10.6
229.12222	65.3
231.20764	90.8
233.22	43.7
234.51483	14.5
235.12143	32.5
237.26459	33.6
238.3714	29.1
239.2865	52.2
240.26425	11.2
241.21783	60.6
243.05075	110.2
245.14896	46.5
246.15552	20.7
247.31644	18.7
248.11713	14.3
249.2821	33.9
250.58691	7.6
251.32715	29.7
252.16043	16.2
253.19016	16.0
254.21182	13.5
255.2673	35.6
256.17035	6.9
257.18085	17.9
259.2988	24.3
260.2674	43.5
261.32562	39.2
262.10938	270.3
263.21365	6.2
265.18393	7.6
266.25751	12.5
267.24841	9.0
268.28101	42.2
269.18384	47.1
271.15469	48.5
272.207	8.0
273.16214	28.9
274.21021	40.0
275.2196	34.8
276.1272	46.7
277.29379	25.8
278.22937	44.7
279.27322	121.6
280.22397	167.0
282.00253	28.3
283.1918	8.3
285.05746	9.2
287.22577	56.3
288.19492	41.9
289.20007	33.0
290.26981	12.6
292.14151	39.3
294.4921	25.6
295.21393	54.4
296.23676	20.7
297.0784	15.5
299.01215	17.3
301.10803	50.9
302.1489	20.2
303.26529	56.7
304.25446	95.4
305.37991	50.6
306.34958	26.8
307.12234	18.2
308.34085	6.4
309.18729	20.3
310.38092	26.1
311.01456	11.6
311.89563	16.2
313.36511	14.2
314.32932	60.8
315.21255	99.5
316.17145	39.4
317.17404	57.1
318.30017	43.2
319.28967	6.3
320.5574	27.3
321.328	20.6
322.33997	36.4
323.25604	11.1
325.39645	45.0
327.43228	7.6
328.46414	77.1
329.28003	248.2
330.22922	47.8
331.17892	6.7
332.21783	260.8
333.16983	78.7
334.27252	87.8
335.09659	7.9
336.17148	105.3
337.02692	40.0
338.48932	23.7
339.17746	36.1
340.17404	23.8
341.17023	193.6
342.18832	17.4
343.10651	6.1
345.10098	91.1
346.30347	201.5
347.2887	93.9
348.19357	94.2
349.29675	20.7
350.25262	20.2
351.20776	23.9
355.45053	105.3
356.37708	223.6
357.23093	844.4
358.30301	12.8
360.39963	30.0
362.08069	21.9
363.24945	26.8
364.31656	41.9
365.21146	11.1
369.3519	52.9
373.27402	236.4
374.25433	1176.6
375.16782	2293.5
376.20047	11.0
377.22336	24.0
382.63989	13.9
383.25928	7.9
387.17941	29.6
388.17447	11.2
391.27747	2730.7
392.26495	2220.4
393.22772	481.6
394.1806	16.3
397.78494	11.4
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H5D
PEPMASS=392.290382
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -43.0201; sirius atomic difference: -2C, -3H, -1O; buddy atomic difference: -4C, -5H, 3N, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H5D
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H5D
SCANS=972
ADDUCT=[M+H]+
EXACTMASS=391.283082478628
FORMULA=N/A
SPLASH=splash10-0002-1209000000-0b26d81b86cc76123854
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
50.90993	1817.9
57.54823	1784.7
57.97421	3546.1
59.01225	13722.5
61.98677	3134.5
75.60766	2125.5
75.74426	2650.4
81.22675	2080.6
83.04872	2348.4
91.9052	3224.7
91.91019	5217.4
94.61697	2286.5
131.93132	2481.6
172.26497	2575.7
174.95531	40868.4
177.79071	3266.2
188.97142	47401.9
215.16685	2774.2
223.16974	4096.9
256.90948	3135.9
329.28647	11543.5
347.25159	3145.0
347.29636	167729.5
348.2999	113155.0
349.30585	5509.8
375.29416	3051.0
391.2865	24747.4
392.29059	21331.1
393.30087	14965.4
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H5E
PEPMASS=392.302673
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -43.0078; sirius atomic difference: -2C, -1H, 1N, -2O; buddy atomic difference: -5C, -5H, 5N, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H5E
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H5E
SCANS=973
ADDUCT=[M+H]+
EXACTMASS=391.295373339844
FORMULA=N/A
SPLASH=splash10-002f-0149000000-867269600d0811d072e1
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap Velos
IONIZATION=ESI
CHROMATOGRAPHY=LC
107.50116	106.8
112.0752	134.5
114.61319	100.4
118.17451	92.0
127.11082	149.4
130.0858	125.5
139.07523	287.1
139.94743	95.3
149.02347	709.9
149.52641	82.7
150.02698	430.4
151.11169	205.6
151.76154	96.5
156.10199	606.6
156.54887	89.7
170.11801	239.0
178.65056	80.7
179.14255	230.5
201.81898	94.0
223.54221	95.5
249.18512	1433.6
261.18787	100.4
263.20035	410.4
266.21143	964.0
277.21655	3370.1
280.22919	116.0
291.18964	91.6
294.2431	2235.3
318.23999	256.7
329.28387	228.6
347.29379	359.5
357.27899	782.5
374.30713	321.3
375.28946	6534.4
391.25708	5127.0
391.33197	618.6
392.19293	218.5
392.25912	1770.5
392.31656	2955.3
393.24731	560.3
421.25168	97.3
485.23483	107.6
529.74817	87.6
639.27673	100.1
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H5F
PEPMASS=392.363497
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=29.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -42.947; sirius atomic difference: -8C, -1H, 3B, 4N, -2O; buddy atomic difference: -2C, 3H, 3N, -4O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H5F
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H5F
SCANS=974
ADDUCT=[M+H]+
EXACTMASS=391.35619746
FORMULA=N/A
SPLASH=splash10-0007-0229000000-0c59827b560d99750d3d
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
78.06313	20.0
78.21428	20.0
79.81898	20.0
80.65066	20.0
85.97254	20.0
87.65828	20.0
95.86862	20.0
96.27396	20.0
97.10287	252.0
102.13488	20.0
103.73042	20.0
104.58059	20.0
106.29546	20.0
106.95652	20.0
107.82806	20.0
107.96642	148.0
108.26825	20.0
108.29514	20.0
110.63737	20.0
111.12307	152.0
112.51485	20.0
113.35789	20.0
114.32945	20.0
121.02773	200.0
124.03838	140.0
125.13242	268.0
132.26134	20.0
137.33949	20.0
140.69159	20.0
147.05133	128.0
149.02769	228.0
149.63509	20.0
162.99796	188.0
165.50269	20.0
166.11711	180.0
166.14787	176.0
168.45717	20.0
170.16978	20.0
172.96667	252.0
173.155	20.0
176.08173	20.0
178.15883	268.0
186.27144	20.0
190.87448	20.0
199.01593	20.0
200.02412	20.0
204.67642	20.0
205.10045	20.0
205.31976	20.0
205.43088	48.0
207.09271	20.0
207.67107	20.0
210.38168	20.0
212.88353	140.0
213.10405	92.0
213.19403	236.0
213.51349	20.0
216.32909	20.0
218.92479	20.0
224.07333	180.0
226.04189	180.0
226.95198	200.0
229.03793	20.0
237.07484	208.0
239.24716	112.0
241.10822	296.0
241.99196	196.0
242.57376	20.0
243.82329	176.0
251.2365	144.0
254.64516	20.0
255.0546	124.0
257.43201	20.0
262.66437	24.0
262.88031	160.0
264.86328	84.0
268.42474	20.0
271.46921	20.0
278.34885	20.0
280.46912	20.0
291.24557	64.0
294.10953	20.0
294.26978	128.0
306.92325	20.0
311.36981	20.0
312.94348	20.0
313.04199	20.0
322.31903	172.0
323.16556	176.0
323.2565	172.0
323.52664	20.0
329.28094	244.0
333.17075	196.0
333.31592	280.0
333.34494	180.0
335.31165	72.0
335.47186	20.0
342.12115	20.0
342.36392	20.0
345.30588	20.0
347.30008	72.0
348.28638	108.0
348.32718	124.0
349.35239	336.0
350.37289	160.0
351.38028	116.0
370.10492	20.0
374.21271	224.0
374.61667	20.0
375.34131	192.0
376.33102	196.0
377.3345	152.0
387.22357	20.0
390.23801	152.0
390.34799	88.0
391.15759	100.0
391.19397	164.0
391.22446	224.0
391.31277	268.0
391.34637	156.0
391.83423	92.0
392.24759	160.0
392.29965	144.0
392.311	188.0
392.36218	1148.0
392.46024	144.0
393.21094	176.0
393.30267	292.0
393.36896	360.0
393.8992	20.0
394.21494	200.0
394.25113	172.0
394.29568	188.0
394.34677	624.0
395.17871	172.0
395.22833	152.0
395.26172	52.0
395.35541	504.0
395.39117	272.0
395.41812	92.0
395.42935	156.0
395.46332	392.0
396.78497	128.0
397.89465	88.0
406.79578	20.0
414.5719	20.0
424.97943	20.0
437.38513	88.0
438.60428	20.0
476.36273	20.0
484.82703	20.0
490.87393	20.0
497.20654	20.0
500.49258	20.0
509.58948	20.0
517.59161	20.0
522.461	20.0
524.46704	20.0
538.3493	84.0
542.68506	20.0
547.54053	20.0
551.88971	20.0
552.46436	20.0
555.00006	20.0
563.69434	20.0
573.94604	20.0
603.55933	20.0
608.57141	20.0
610.49066	20.0
613.72729	20.0
617.79749	20.0
619.57288	20.0
635.59558	20.0
642.22412	20.0
642.93475	20.0
643.43896	20.0
643.58527	20.0
649.13025	20.0
657.05139	20.0
663.36041	20.0
667.17059	132.0
668.53729	20.0
680.70355	20.0
681.58569	20.0
683.76746	20.0
687.75043	20.0
688.03198	20.0
697.6875	20.0
707.29919	20.0
711.63635	20.0
717.573	20.0
734.4314	20.0
737.5274	20.0
739.44	20.0
748.28961	20.0
762.37616	20.0
778.68427	20.0
779.60553	20.0
781.93323	20.0
792.71124	20.0
794.24579	20.0
798.21216	20.0
806.47943	20.0
812.88354	20.0
816.29962	20.0
836.96356	20.0
838.75336	20.0
849.13245	20.0
852.2464	20.0
862.03699	20.0
874.49786	20.0
900.03979	20.0
919.54749	20.0
934.15295	20.0
944.71967	20.0
951.72968	20.0
967.38507	20.0
978.09399	20.0
978.67236	20.0
979.73004	20.0
992.80463	20.0
1002.94763	20.0
1003.00433	20.0
1010.7262	20.0
1022.32642	20.0
1034.40198	20.0
1039.1521	20.0
1063.37061	20.0
1083.99597	20.0
1127.0354	20.0
1150.10632	20.0
1153.49353	20.0
1154.68225	44.0
1173.77869	20.0
1175.28455	20.0
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BEGIN IONS
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1914.02112	20.0
1949.41028	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H5J
PEPMASS=393.226652
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -42.0838; sirius atomic difference: -4C, -10H, 1O; buddy atomic difference: -4C, -10H, 1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H5J
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H5J
SCANS=978
ADDUCT=[M+H]+
EXACTMASS=392.219351942249
FORMULA=N/A
SPLASH=splash10-0aba-4910000000-4edd48c3ba1351e61e34
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive HF
IONIZATION=ESI
CHROMATOGRAPHY=LC
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85.06551	18245.8
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87.04474	5172.6
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95.04976	11188.6
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97.02893	1772.3
97.06542	18151.4
97.10175	20429.1
98.1043	1117.4
99.04484	7192.0
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105.07047	18219.6
106.24541	1113.1
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107.08604	43221.7
109.06521	17224.1
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109.10168	75573.9
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111.04433	7079.4
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113.06017	11044.2
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119.04988	2528.2
119.086	30568.5
121.02866	2486.3
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121.1016	45502.6
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143.08548	7775.9
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157.10109	10643.3
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181.08571	2801.7
181.10139	3243.1
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183.08131	2578.5
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201.1273	4718.4
201.16235	2243.1
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204.84616	1379.3
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207.11852	2226.4
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209.15228	1569.5
211.11136	4826.8
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213.12758	4001.7
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215.10754	1738.8
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215.18019	1982.5
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217.15909	3374.1
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225.12709	3019.3
225.16493	2515.0
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231.13867	2123.8
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235.17087	1835.3
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245.19017	1973.4
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255.13823	1372.6
255.21239	1335.2
259.17163	1782.5
259.20367	1619.6
265.14566	2369.8
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267.1741	2015.6
277.21725	1704.3
279.17618	1814.4
283.17017	1937.6
285.22043	1290.9
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303.18002	1398.5
329.28613	1848.7
331.30066	1446.1
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347.20312	1907.8
347.29492	3316.0
348.00034	1534.6
351.28882	3823.7
357.27859	4162.5
375.23788	2386.3
375.29071	4608.4
393.21048	14255.5
393.2601	32624.6
393.37955	7801.9
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H5K
PEPMASS=393.2372
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -42.0733; sirius atomic difference: -5C, -10H, 2N; buddy atomic difference: -5C, -10H, 2N); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H5K
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H5K
SCANS=979
ADDUCT=[M+H]+
EXACTMASS=392.2299
FORMULA=N/A
SPLASH=splash10-0006-4409000000-530429924ab784300bb0
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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55.05499	1109.1
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60.85529	1267.5
62.9821	6347.2
67.05456	2120.3
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81.07002	4351.8
83.08538	1454.5
85.04053	931.3
93.06979	2372.1
95.08543	4095.5
97.06465	5547.6
97.10114	2052.6
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106.02744	1001.9
107.08562	3365.5
109.10076	1790.7
117.07033	1192.7
119.08536	3504.2
121.10092	2618.1
121.23076	1053.9
123.08137	1263.8
131.08496	1327.2
135.08063	2668.9
135.11604	1721.6
145.10168	1740.4
147.1165	1936.8
153.12653	1232.9
159.1165	2047.3
161.13274	1546.7
163.10985	1118.0
173.13295	1625.1
177.12691	6355.5
179.14259	1349.1
191.1429	2639.3
277.21506	1322.3
296.70505	1239.4
319.22842	1810.6
329.28351	2278.6
347.29379	1743.4
357.27835	10078.7
368.10349	1384.9
375.22626	3051.4
375.28806	15488.1
393.23709	32509.8
393.2926	15092.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H5L
PEPMASS=393.239394
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=29.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H5L
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H5L
SCANS=980
ADDUCT=[M+H]+
EXACTMASS=392.2320939
FORMULA=N/A
SPLASH=splash10-052f-0849000000-1dffdd3dc600b6ba715e
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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395.34891	27.0
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397.29501	22.0
398.02783	13.0
399.34985	21.0
488.83249	19.0
495.24622	16.0
724.44482	16.0
849.32056	21.0
END IONS

BEGIN IONS
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=40.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -42.0695); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H5M
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H5M
SCANS=981
ADDUCT=[M+H]+
EXACTMASS=392.23372783203104
FORMULA=N/A
SPLASH=splash10-0006-2209000000-4970c7c52dbd9c8487f9
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive Plus
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H5N
PEPMASS=393.260427
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -42.0501; sirius atomic difference: -3C, -6H); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H5N
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H5N
SCANS=982
ADDUCT=[M+H]+
EXACTMASS=392.253126920827
FORMULA=N/A
SPLASH=splash10-05uv-6901000000-8d6268dab92fbc7f1578
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive HF
IONIZATION=ESI
CHROMATOGRAPHY=LC
50.96342	1208.6
52.56934	783.4
55.05505	6985.2
57.03443	1304.2
57.07069	6514.2
59.53386	961.3
66.28575	877.6
67.05507	8293.4
69.07065	12800.3
71.04996	2225.5
71.08634	2858.8
79.05517	3160.2
81.07061	15932.0
83.04993	2154.6
83.08632	7805.4
85.0655	1561.9
85.10181	1607.8
89.06029	1034.9
90.41021	967.1
91.0549	2319.6
93.07052	7443.8
95.08614	16972.8
97.06554	3194.0
97.10172	6847.2
99.08088	1497.8
105.07031	4529.1
107.08613	9074.6
109.0656	2815.2
109.10173	14206.2
111.04459	1284.7
111.08115	2777.8
111.11721	2607.1
117.07027	1251.1
119.08601	5312.8
121.10155	9257.9
123.08086	2139.0
123.11713	8076.2
125.09649	2322.3
131.08575	2340.1
133.10156	6648.0
135.08049	1682.1
135.1174	6970.6
137.09648	2930.9
137.13264	2620.8
139.07558	1475.6
139.1124	1964.6
143.08582	2328.8
145.10144	3676.0
147.08156	1538.1
147.11732	5216.4
149.09653	2390.2
149.13196	4663.3
151.11212	1527.4
151.14813	1666.9
153.09151	1522.8
157.10161	2011.8
159.11696	3751.9
161.09627	1406.9
161.13295	3893.0
163.11264	1181.1
163.14819	3034.1
165.12729	985.7
169.10178	1474.0
171.11702	2768.9
173.13338	2432.6
175.11282	1429.5
175.14851	2829.0
177.12901	1770.4
177.16304	2303.8
179.14354	970.6
183.11795	1468.5
185.13316	1718.8
189.16396	1771.8
191.17993	1188.0
203.17993	2085.9
207.13867	1188.7
219.37531	6317.5
221.1543	1145.6
229.12358	1028.2
241.1209	1001.4
263.2012	1286.9
277.21817	1433.4
291.23294	1525.1
303.18756	1389.5
322.26593	935.2
329.28464	2413.7
347.29352	2276.4
357.27963	2460.8
375.28964	4424.0
393.20682	2260.4
393.26099	13343.1
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H5O
PEPMASS=393.26059
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -42.0499; sirius atomic difference: -3C, -6H); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H5O
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H5O
SCANS=983
ADDUCT=[M+H]+
EXACTMASS=392.253289599609
FORMULA=N/A
SPLASH=splash10-0006-2967000000-710575bcc5c7d3dc7ad5
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
52.68986	206.3
57.06966	239.9
59.04359	209.3
59.71587	191.3
62.44329	219.7
63.09521	255.7
63.85148	236.3
67.05409	526.9
68.35636	242.8
68.64367	219.0
69.06945	4165.0
70.09251	219.6
71.08524	443.9
72.89045	269.6
78.31869	235.1
79.0539	280.3
81.06923	1152.4
83.08543	916.0
85.06425	283.4
88.1064	296.2
88.16029	255.5
93.06966	749.8
95.08496	1871.6
96.29124	254.5
97.06464	540.2
97.10106	698.4
98.63149	270.1
102.85152	227.8
105.07002	569.5
107.0849	1236.0
109.06482	514.9
109.10047	2169.7
111.04395	443.2
111.08032	474.9
111.11623	3294.1
113.13966	248.9
115.03896	429.7
119.08553	803.8
121.06396	277.1
121.10062	1824.1
121.63351	249.0
121.75539	264.6
123.08032	601.2
123.1164	1532.6
125.09584	603.5
127.07483	281.8
127.11134	380.0
127.75163	298.1
131.08565	596.5
133.10072	1563.4
135.08067	539.7
135.11636	1230.5
137.05887	399.1
137.09492	1001.8
137.13219	1079.7
139.07542	393.5
139.11183	508.7
141.01611	308.3
143.08577	254.2
144.87047	245.1
145.10014	1075.6
147.11597	1071.9
147.59529	234.6
149.09601	861.4
149.13176	2159.3
151.07538	509.0
151.11191	772.9
151.14722	1175.1
153.09074	504.3
153.12724	362.4
155.08575	258.9
157.10062	723.7
159.07918	273.8
159.11566	1029.9
161.13293	726.2
163.11179	698.2
163.14713	1457.3
165.09033	598.1
165.12756	490.4
165.16426	628.6
169.10161	472.4
171.08098	845.0
171.11633	439.6
173.09552	2723.3
173.13214	693.2
175.11206	690.7
175.14886	668.4
177.09074	399.8
177.12807	472.3
177.16333	538.6
179.14404	459.7
183.11563	1569.7
185.09769	244.6
185.13373	469.3
187.11252	551.0
187.14777	379.6
189.12794	485.8
189.16411	523.1
191.10727	305.3
191.14301	724.4
191.17847	254.8
193.12248	563.5
195.11784	410.2
197.09634	293.0
197.13304	659.4
199.11107	6831.2
199.14783	362.0
201.12741	406.8
201.16441	276.1
203.10692	263.2
203.1433	380.0
203.17924	373.7
207.13895	281.4
207.1752	547.5
209.13341	273.1
211.11223	779.0
211.15016	400.5
213.08925	411.5
213.12595	1140.8
213.16301	260.9
215.14386	307.3
217.1208	267.9
217.19537	542.7
219.13866	444.6
221.13405	344.0
221.1913	266.7
223.11153	618.9
223.14977	511.3
225.12689	1309.1
227.14255	1213.6
229.12357	471.2
229.15837	454.5
231.1385	343.8
235.14943	416.8
235.20634	464.7
237.12654	5399.0
237.16457	457.0
239.14236	970.8
241.12352	402.4
241.1595	281.4
245.15512	387.9
249.12712	510.6
251.14363	779.5
253.15941	531.0
258.58621	285.6
259.20502	271.0
263.14273	2873.5
263.18045	289.2
264.15024	1239.5
265.15768	6952.4
269.15363	368.7
277.15921	285.6
277.21594	448.3
279.17303	302.4
281.15237	3987.5
283.17038	920.5
285.22275	272.2
287.20352	445.9
291.17456	875.6
291.26862	422.9
297.22119	266.2
301.25336	447.1
305.1897	549.5
305.24744	229.6
315.23264	602.7
315.26917	627.2
319.20422	469.3
319.26532	536.0
325.2533	376.1
329.24649	2620.6
329.28372	524.1
333.24405	670.1
333.27969	1862.7
343.22614	698.5
343.2641	1466.5
347.29565	2644.6
347.33344	325.3
357.27731	1307.3
361.17947	310.0
361.23788	513.2
361.27185	3171.9
361.30722	533.3
375.27307	5004.0
383.94122	271.3
384.00003	689.3
392.0593	277.0
392.28473	1805.9
392.32568	298.1
393.06567	909.5
393.12552	948.8
393.27017	19883.5
394.0755	3021.0
394.13007	713.7
395.08139	516.5
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H5P
PEPMASS=393.2612
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=36.6667
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -42.0493; sirius atomic difference: -3C, -6H); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H5P
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H5P
SCANS=984
ADDUCT=[M+H]+
EXACTMASS=392.253899951172
FORMULA=N/A
SPLASH=splash10-0006-3409000000-8911cc3c641b885b713a
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Orbitrap Exploris 240
IONIZATION=ESI
CHROMATOGRAPHY=LC
55.05424	2206.4
57.03347	1765.5
57.06982	4078.8
57.59152	690.8
61.10176	749.7
67.05421	4377.0
69.0699	5655.9
69.95602	669.8
71.04916	1115.4
71.08552	2609.3
78.07187	619.9
79.05424	1905.4
81.06985	9827.9
83.04919	1612.7
83.08547	3502.3
85.06475	2438.1
85.10114	1872.8
89.05968	2950.1
91.05428	1830.6
93.0698	4678.3
94.55149	622.0
95.04906	2488.1
95.08549	10412.8
97.06486	1305.4
97.1011	4240.0
99.08041	728.8
99.63117	595.0
102.7598	754.0
105.06991	1969.8
107.08546	5246.4
109.06472	1366.8
109.10113	7733.0
111.04403	2599.8
111.08042	1388.7
111.11674	1290.5
113.09605	983.8
114.63299	652.0
117.06975	855.1
119.08557	2484.5
121.10115	5806.0
123.0442	653.6
123.0804	2216.1
123.11686	3229.4
123.67545	865.8
125.09574	724.5
125.13227	682.6
131.08559	1795.5
133.06459	702.4
133.08591	1476.7
133.1011	3407.1
135.08051	834.4
135.11691	4373.7
137.09612	1311.9
137.13266	1370.2
139.07536	822.3
139.11162	1196.0
145.10136	1545.0
147.08055	726.9
147.11688	3095.9
149.02313	780.5
149.13235	3374.6
151.07558	635.3
151.11172	1566.9
151.14812	1497.0
153.12752	1017.6
157.10132	894.6
159.11681	1400.9
161.13245	1618.9
163.1481	2371.9
165.12741	1517.3
169.12276	817.8
171.11682	766.4
173.13254	1173.3
175.11179	912.3
175.1481	1413.7
177.11227	1065.7
177.1272	826.5
177.16377	1093.5
179.14317	1279.9
181.12222	644.8
181.15924	769.2
182.81834	649.3
187.14819	1508.3
189.54662	740.3
190.25204	652.3
191.17934	734.6
193.12247	1011.2
203.17947	833.7
215.17924	992.5
221.70316	713.9
230.69281	684.9
249.18501	1009.1
251.2007	690.3
263.1998	681.0
265.21503	864.8
273.25769	888.8
275.23737	670.6
281.17468	682.2
291.2309	1110.5
291.26819	771.8
302.18616	1273.1
303.23212	863.3
305.24796	1715.3
307.33383	728.6
309.20026	1510.5
318.67093	735.3
319.26355	2055.3
329.21179	981.6
329.24753	1762.6
329.28391	2650.3
333.23972	830.7
333.27859	1446.8
339.2316	739.1
339.26788	1239.9
347.25784	3161.5
347.29437	9943.4
347.33176	848.7
352.18054	1997.0
357.24265	1084.7
357.2793	4121.8
357.31549	1357.5
370.19196	977.8
375.25089	747.9
375.28931	20094.5
375.32565	6332.2
376.25946	13271.6
385.00052	674.3
393.18845	2055.6
393.20782	8510.2
393.22507	6917.7
393.24377	2110.2
393.26123	38108.5
393.29767	33305.8
393.31686	8751.9
393.33453	8775.9
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H5Q
PEPMASS=393.263033
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -42.0475; sirius atomic difference: -5C, -4H; buddy atomic difference: -3C, -6H); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H5Q
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H5Q
SCANS=985
ADDUCT=[M+H]+
EXACTMASS=392.255732504139
FORMULA=N/A
SPLASH=splash10-05fr-1911000000-f10ec7dd3602c8a2e54e
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
76.38878	2071.7
77.03902	2248.1
79.05484	29689.7
81.07048	96578.2
82.0737	3904.6
83.04971	22288.7
83.0861	62230.9
85.02913	12861.3
85.06534	36266.6
85.10146	6038.5
87.04465	2922.4
87.0804	2548.2
91.05463	23385.1
92.0582	1964.3
93.07041	70555.5
95.04968	32830.2
95.08599	187925.2
96.08913	4070.1
97.02895	3523.1
97.05895	4596.6
97.06522	91942.9
97.10159	31859.7
99.04446	39889.3
99.08085	34262.9
101.0601	27703.4
102.06355	3084.7
103.03918	2359.4
105.0702	46764.2
107.04929	5072.6
107.08586	144988.7
108.08899	5247.0
109.02837	3407.2
109.06512	99902.5
109.10148	226253.3
110.06834	3529.7
110.10491	9529.2
111.04425	24001.3
111.08067	74267.9
111.11708	20417.7
112.08388	4086.9
113.05994	52057.7
113.09642	16989.5
115.03922	3775.0
115.07553	36601.9
117.05445	3600.6
117.07005	9179.1
119.08566	100578.8
120.08891	2837.0
121.0652	21791.1
121.10135	185617.6
122.10432	4204.2
123.04404	33260.4
123.0806	403942.3
123.11693	117088.4
124.08392	9582.7
124.11987	2971.8
125.02174	3169.3
125.05995	26689.0
125.08733	5238.0
125.09617	65060.0
125.13242	4238.9
126.09952	2828.8
127.03889	3964.5
127.07552	25050.6
127.11184	18756.0
129.05469	5374.5
129.06972	6239.7
129.09137	15354.6
131.08557	27891.1
133.06497	14589.0
133.1012	100478.6
134.10501	5347.1
135.0441	2907.5
135.08057	46418.2
135.1169	85530.1
136.08362	2323.5
136.12009	4724.3
137.05986	25426.0
137.0961	143951.7
137.13245	38479.2
138.09972	3120.5
139.07536	92184.5
139.11172	37410.0
140.11467	2547.6
141.05464	5617.7
141.07074	2663.6
141.09105	40024.1
141.12743	2999.5
142.07788	2376.1
142.09404	2459.5
143.0704	6678.5
143.08565	14296.3
143.10715	6945.5
144.09285	2581.9
145.06448	2719.7
145.10114	52630.4
146.10498	2548.2
147.08043	19952.8
147.11676	73659.4
148.12073	3702.8
149.02425	3616.5
149.0592	12426.5
149.09607	63641.6
149.12117	5005.1
149.1324	61127.0
150.02669	4563.1
150.10065	2882.6
150.13596	4856.6
151.02747	2628.5
151.0755	31651.3
151.11177	48617.5
151.14806	27119.3
153.0547	28081.3
153.06709	2770.9
153.07138	2382.1
153.09108	34228.6
153.1274	15173.6
155.0703	10641.1
155.08569	6377.3
155.10635	25393.4
156.09352	2535.7
157.04092	3819.5
157.08702	6470.0
157.10126	29985.8
157.12193	2398.2
159.08035	7666.0
159.11681	74762.9
160.12033	3289.6
161.05919	2945.6
161.09602	47590.9
161.13252	52708.2
162.13571	2457.3
163.0759	17433.6
163.11168	71677.6
163.14801	43676.1
164.11578	2625.9
165.05473	4128.2
165.09073	40761.3
165.12738	34058.7
165.16379	7107.9
167.0706	12639.5
167.10652	22450.7
167.14305	11159.7
169.08585	20937.0
169.10118	10491.8
169.12187	12870.8
170.10779	2939.7
171.08005	2833.3
171.10176	5966.8
171.11644	31789.5
173.09624	22600.8
173.13245	53566.0
174.10326	2213.6
175.07545	9341.6
175.11169	41103.2
175.14809	35142.2
177.05481	4280.8
177.09106	19144.9
177.12733	57920.7
177.16373	16430.7
179.0701	11943.0
179.10669	70353.0
179.14258	20885.5
181.08641	16452.2
181.12204	31526.1
181.15843	6730.7
183.10161	13662.5
183.117	14950.1
183.13803	3460.9
185.09579	8050.1
185.1163	3954.7
185.1324	30691.5
186.13658	3171.8
187.11189	26543.0
187.14803	31234.5
189.09123	8677.6
189.12718	33968.4
189.16388	21662.6
190.13127	2694.7
191.07048	14683.3
191.10608	13603.4
191.14276	26856.2
191.17915	13135.9
193.08456	9648.6
193.10423	5126.4
193.12199	33176.3
193.15791	11186.7
195.10207	17699.4
195.11771	11612.1
195.13736	26144.9
195.1748	4111.4
197.08032	4327.7
197.09998	4476.0
197.11714	20893.1
197.13292	11420.2
197.15115	2387.3
199.11171	9052.1
199.14844	18572.5
201.09082	5030.9
201.12703	25825.2
201.16347	16865.1
203.10622	12381.5
203.14301	27861.4
203.17984	10458.1
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205.12244	31029.4
205.1588	16996.6
205.19521	5958.2
207.10133	7345.1
207.11858	4743.5
207.13731	19108.0
207.17372	6259.8
209.11595	10934.2
209.1331	8279.5
209.15385	13390.4
211.11133	5563.5
211.13174	6870.0
211.15025	12224.9
211.16685	3393.6
213.09219	3993.9
213.12769	24470.4
213.16359	10599.9
215.10712	4651.4
215.14305	12823.8
215.17961	8660.9
217.12305	10931.7
217.1581	16512.3
217.19415	3858.7
219.06494	7633.9
219.10226	3914.3
219.13814	22934.6
219.1731	13207.4
219.21062	2730.3
221.11681	7864.1
221.13484	2836.6
221.15334	20428.5
221.18823	10902.9
223.11324	3998.1
223.1306	5190.1
223.14917	5949.6
223.1691	6457.4
224.47408	2468.5
225.12775	5474.0
225.14519	3570.5
225.16573	10838.7
227.10732	5030.4
227.14345	8077.1
227.17975	6300.4
229.12276	8716.0
229.15901	8259.8
229.1954	6427.5
231.10037	11811.4
231.13792	9454.5
231.17442	7195.3
231.21013	4434.7
233.11646	4882.3
233.15349	10722.9
233.19003	7958.2
233.22577	2307.9
235.13179	5774.3
235.16888	10569.5
235.20532	4418.8
237.10924	3072.6
237.14555	20226.5
237.18541	8303.0
239.10674	3441.1
239.14423	4355.0
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239.18257	3953.7
241.12164	4032.2
241.1595	12159.5
241.19533	5525.4
243.13803	7803.1
243.17526	6540.1
243.21115	3279.1
245.15402	5916.4
245.19112	5718.0
247.13185	5584.4
247.16914	10243.8
247.20558	5527.5
248.17517	3077.7
249.12497	3209.5
249.14839	6674.2
249.18513	10370.9
251.12469	3834.9
251.16356	5264.0
251.20107	5466.7
253.15906	3852.6
255.10106	4781.7
255.13806	4495.9
255.17513	3164.8
257.15359	6714.5
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259.20602	2403.9
261.18457	10376.6
261.22507	3349.5
263.16302	5393.4
263.20087	8250.4
265.2171	2628.3
269.15482	5276.2
270.19318	4430.7
271.1694	2602.6
271.20648	2908.6
273.1123	19651.6
273.18524	4533.2
273.22256	2710.2
275.1662	2621.0
275.20096	6578.3
277.17969	14832.7
277.21753	5634.3
279.13245	3222.7
279.19495	9229.0
281.18909	3946.5
283.16879	6130.7
285.18677	3243.0
287.16513	9110.7
287.20084	5018.3
287.23489	4248.1
289.21909	4314.3
289.25153	12121.4
291.19733	4504.1
291.23083	5145.4
293.21024	7924.2
297.18533	5351.7
297.21933	4958.0
298.18848	2773.0
299.16507	3044.0
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299.23584	4419.4
301.18134	4761.5
301.21542	5417.7
305.14032	2609.2
305.17529	3027.7
305.2092	6746.4
305.24457	3951.6
311.16409	4920.8
315.19458	6452.4
315.23239	12161.0
315.26697	3046.7
316.19846	4857.7
317.17535	4756.2
317.21158	20998.6
317.24744	10300.2
319.19189	3896.6
319.22546	16625.3
319.2601	5017.5
325.17972	3798.5
325.21594	5545.9
329.13705	3309.8
329.17487	34022.0
329.21152	3378.6
329.24606	5562.3
329.2843	8089.2
331.26163	3343.6
333.20709	2760.1
333.24084	32598.7
333.27954	8824.1
335.14093	2714.1
335.18448	3030.0
335.22046	24891.4
335.25845	6143.7
339.15662	2691.3
339.1933	3368.6
339.23071	8967.4
339.26807	4489.0
340.25769	5691.3
343.19186	5709.8
343.22665	5361.4
343.26254	3311.4
347.25644	12114.1
347.29538	18674.9
349.23441	5764.7
349.27298	3481.5
357.1669	3869.6
357.20319	22693.5
357.24237	28530.5
357.27933	25331.0
358.20761	5734.1
361.19858	30602.4
361.24304	12506.9
375.21323	5607.4
375.25168	45910.4
375.29044	53301.1
375.55783	3118.5
376.2186	6679.0
376.26007	2979.3
393.2128	150511.7
393.26141	170907.9
393.29987	23105.1
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H5R
PEPMASS=393.26287
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=29.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -42.0476; sirius atomic difference: -8C, -5H, 1Cl, 4N, -2O; buddy atomic difference: -3C, -6H); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H5R
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H5R
SCANS=986
ADDUCT=[M+H]+
EXACTMASS=392.25557022
FORMULA=N/A
SPLASH=splash10-0006-0329000000-47771711042be930cb48
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
80.57826	36.0
81.06857	23.0
89.03841	26.0
95.08157	24.0
99.08172	21.0
101.0025	29.0
106.07224	24.0
109.09694	25.0
110.10361	37.0
111.11218	25.0
113.09364	24.0
119.08373	22.0
122.02629	85.0
122.10403	27.0
123.10831	27.0
127.05766	23.0
135.11664	47.0
137.13036	22.0
145.1011	11.0
149.02287	28.0
149.13393	60.0
150.13722	17.0
151.11871	29.0
167.08514	24.0
177.91489	24.0
181.09348	27.0
187.14737	22.0
190.16136	14.0
198.97401	22.0
198.99951	21.0
215.07381	14.0
216.98276	17.0
217.19763	41.0
227.18059	19.0
228.97379	21.0
229.19476	26.0
237.02913	21.0
239.14668	27.0
239.64047	23.0
246.6178	24.0
259.15778	26.0
264.27783	40.0
272.88544	20.0
273.25143	24.0
276.65005	42.0
285.19086	21.0
287.17383	23.0
301.22711	23.0
312.21469	13.0
319.1897	14.0
326.27493	23.0
327.15558	14.0
327.94345	22.0
329.29053	19.0
330.05487	28.0
330.75592	30.0
331.22858	32.0
333.15225	15.0
333.27985	20.0
335.17349	15.0
336.19278	37.0
337.27029	24.0
339.22293	23.0
341.1727	19.0
341.99588	29.0
347.29599	17.0
349.29004	19.0
349.69827	22.0
357.28488	49.0
362.76355	27.0
363.77325	42.0
369.72141	24.0
370.73621	22.0
371.26392	135.0
373.21729	18.0
374.28214	19.0
375.12769	24.0
375.2894	29.0
376.28629	44.0
377.23224	22.0
378.23868	37.0
379.29483	20.0
379.3121	24.0
380.27417	74.0
382.16098	24.0
391.15393	12.0
391.22769	33.0
391.2962	26.0
391.34125	18.0
392.25372	48.0
392.33179	43.0
392.79169	19.0
393.1723	34.0
393.20801	20.0
393.26315	208.0
393.29453	113.0
393.34811	75.0
394.25778	28.0
394.30557	21.0
395.25195	23.0
396.22757	47.0
396.3045	15.0
397.27991	22.0
415.28613	16.0
418.21735	16.0
420.18192	21.0
456.23569	22.0
569.25861	19.0
638.26367	18.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H5S
PEPMASS=393.263744
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=29.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -42.0468; buddy atomic difference: -3C, -6H); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H5S
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H5S
SCANS=987
ADDUCT=[M+H]+
EXACTMASS=392.25644391
FORMULA=N/A
SPLASH=splash10-0006-0219000000-88ef875b3de791347f82
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
81.06863	31.0
83.0864	41.0
85.06272	26.0
86.80304	14.0
95.04533	31.0
100.13428	12.0
105.07064	43.0
107.09584	12.0
111.11244	32.0
113.10056	34.0
121.10129	37.0
123.03213	24.0
123.07911	22.0
126.05627	25.0
135.08195	21.0
135.11493	28.0
142.07773	33.0
147.11682	29.0
149.09465	20.0
149.1324	21.0
150.12987	18.0
151.10953	35.0
153.08101	28.0
163.086	17.0
163.14635	19.0
165.08786	23.0
165.33144	38.0
171.11172	16.0
173.08939	18.0
173.13287	17.0
181.04048	15.0
181.08557	27.0
184.03615	19.0
187.15361	27.0
189.16341	15.0
193.10637	16.0
211.13109	25.0
219.2117	29.0
221.13358	30.0
221.16054	19.0
235.11609	14.0
237.1548	26.0
239.14703	17.0
243.1712	24.0
249.18146	27.0
255.17412	22.0
259.16528	26.0
259.21216	27.0
260.17255	35.0
264.20389	20.0
269.66302	34.0
284.20312	17.0
295.12741	27.0
297.26334	30.0
299.19092	15.0
300.63318	31.0
302.21329	12.0
321.22958	19.0
329.27927	25.0
331.20557	20.0
331.80173	21.0
332.30344	22.0
334.28442	25.0
341.21313	19.0
345.24387	24.0
347.09775	29.0
347.21323	27.0
347.30063	16.0
348.16504	21.0
355.27051	45.0
357.28192	60.0
358.23892	16.0
358.2818	27.0
359.22839	13.0
359.285	25.0
363.28909	20.0
364.09201	30.0
364.96173	18.0
373.27924	18.0
375.28726	47.0
375.34247	23.0
376.28903	20.0
377.30081	21.0
379.31815	20.0
386.72845	31.0
387.89307	23.0
391.17075	12.0
391.18921	17.0
391.24649	30.0
391.29379	17.0
391.32281	15.0
391.35434	44.0
391.70578	16.0
392.13443	22.0
392.28418	27.0
392.33609	21.0
393.09207	24.0
393.17886	33.0
393.22223	45.0
393.26517	586.0
393.30478	147.0
393.34937	58.0
394.26633	209.0
394.72702	28.0
395.22247	28.0
395.26987	44.0
396.34326	21.0
396.75534	19.0
397.26944	22.0
397.33969	12.0
411.29178	25.0
515.26562	25.0
681.47882	13.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H5T
PEPMASS=393.263913
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=29.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -42.0466; sirius atomic difference: -8C, -6H, 2N, 2O; buddy atomic difference: -3C, -6H); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H5T
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H5T
SCANS=988
ADDUCT=[M+H]+
EXACTMASS=392.25661279
FORMULA=N/A
SPLASH=splash10-0006-0119000000-9d829a4c32cd22125b87
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
83.04552	28.0
93.06779	23.0
95.0882	27.0
99.0445	28.0
105.07255	56.0
108.09168	22.0
111.04173	31.0
111.11702	14.0
117.06821	25.0
123.11736	25.0
125.09535	21.0
128.07474	32.0
131.08762	57.0
133.10413	31.0
135.04483	23.0
135.11942	30.0
147.11929	51.0
149.35316	13.0
159.103	17.0
160.11414	17.0
161.13321	25.0
163.07713	14.0
163.14854	21.0
165.99554	13.0
173.1026	21.0
181.12054	44.0
183.03635	25.0
186.1662	34.0
189.05748	20.0
189.1653	31.0
189.58948	15.0
191.14784	31.0
191.17746	18.0
196.13675	20.0
201.13268	16.0
201.16464	26.0
201.17845	25.0
201.59642	13.0
202.10678	27.0
205.12408	15.0
213.67256	15.0
217.13013	23.0
219.14336	15.0
221.16667	25.0
223.00781	42.0
227.17839	26.0
229.1974	30.0
231.1714	22.0
239.18201	32.0
241.16037	28.0
245.10794	34.0
245.18257	33.0
247.22742	24.0
255.17612	14.0
257.17862	28.0
258.01144	20.0
264.24225	70.0
269.6481	20.0
272.71915	12.0
275.20776	22.0
278.21521	24.0
280.22046	25.0
283.20248	19.0
287.24518	18.0
292.16241	36.0
292.19614	26.0
293.15714	36.0
293.20755	27.0
296.22751	23.0
303.22861	24.0
305.22906	20.0
307.18808	29.0
309.19913	17.0
312.57144	22.0
327.2359	22.0
329.2793	22.0
330.1489	30.0
339.21933	19.0
339.25641	22.0
340.27988	21.0
341.12167	18.0
342.61984	35.0
346.1731	21.0
347.19	18.0
347.24878	23.0
347.2933	36.0
355.242	37.0
356.26596	29.0
357.24539	21.0
357.28613	65.0
358.42746	16.0
360.23465	20.0
361.70291	24.0
369.07635	17.0
373.27469	111.0
374.26614	23.0
374.31039	11.0
375.23093	38.0
375.28876	48.0
377.22638	25.0
378.30731	16.0
384.2825	27.0
385.91058	40.0
387.18384	17.0
389.24506	18.0
391.17514	46.0
391.24887	772.0
392.25348	226.0
392.33786	20.0
392.49777	17.0
392.76492	30.0
392.85724	14.0
393.15848	28.0
393.20642	84.0
393.26337	1082.0
393.35178	83.0
393.65802	16.0
394.20123	24.0
394.26834	133.0
394.35416	18.0
394.52145	17.0
394.88898	14.0
395.23093	78.0
395.27383	331.0
395.32666	21.0
396.06866	14.0
396.17316	17.0
396.26013	17.0
396.31183	27.0
397.18283	17.0
397.22601	19.0
397.46783	15.0
398.33368	39.0
413.24506	22.0
457.19498	12.0
514.32904	14.0
543.44354	21.0
550.34808	26.0
578.38434	14.0
983.90826	15.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H5U
PEPMASS=393.282867
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -42.0276; sirius atomic difference: -2C, -2H, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H5U
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H5U
SCANS=989
ADDUCT=[M+H]+
EXACTMASS=392.275567431641
FORMULA=N/A
SPLASH=splash10-0a5a-3933000000-cd3f48219dbb9c16b084
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
43.01862	231.9
55.05495	290.9
57.03495	155.0
57.06947	838.8
57.10188	10.0
67.05425	208.1
69.06977	491.1
69.10262	8.0
71.08621	369.8
77.03976	191.1
79.05498	25.0
81.07008	213.5
81.29604	10.9
83.085	80.3
85.06432	189.2
85.10182	121.1
86.09399	7.0
88.11261	223.8
88.14871	9.3
93.07039	672.7
93.10598	11.7
95.04927	454.8
95.08588	1181.6
95.7961	81.2
97.0648	98.3
98.98386	226.3
99.07952	175.4
99.17269	14.2
105.06874	796.7
107.08499	569.2
107.34097	29.9
109.06464	276.3
109.09939	358.5
109.12843	20.0
110.10619	90.0
111.11394	141.5
113.77403	52.4
115.07313	169.8
117.07101	98.0
119.05153	53.4
119.08572	1163.5
119.13439	13.1
121.06269	39.1
121.10055	335.2
123.07929	132.7
123.10059	56.2
123.11618	92.9
125.09802	17.0
131.08426	147.7
133.10037	887.8
133.36755	69.1
133.42139	7.6
135.11873	486.5
137.09601	152.4
137.1265	70.2
142.07106	91.4
143.08517	418.7
144.08755	66.5
145.0667	19.0
145.10031	465.8
145.39777	37.0
145.61171	21.1
147.07719	100.0
147.1158	714.0
147.16196	15.6
149.09387	233.8
149.1322	177.9
151.10785	72.6
151.14342	111.8
153.09203	79.4
155.00951	899.0
155.05826	12.6
156.09659	216.1
156.13261	14.0
157.10037	567.3
157.3898	41.6
159.07832	293.7
159.11604	532.6
159.1667	56.3
159.19456	38.6
159.38461	28.7
160.12502	82.2
161.09367	354.3
161.13399	263.8
161.15891	55.0
163.1091	193.1
163.14769	81.8
163.30557	41.1
167.10295	155.0
167.14272	26.2
169.09459	17.4
170.10474	139.0
171.11581	75.0
172.12735	75.4
173.09305	64.1
173.13235	546.6
173.17897	5.0
174.13823	87.0
175.07561	164.5
175.11127	418.1
175.14558	394.7
176.11971	52.8
178.16708	105.0
179.11047	31.0
181.09921	78.4
183.03165	15.2
183.11946	133.2
183.14993	61.0
184.06953	235.1
184.12131	63.6
185.13281	245.3
187.06206	5.2
187.11005	293.1
187.14677	410.4
187.18741	24.0
188.11397	103.5
189.12659	145.7
189.16403	273.5
191.17683	65.0
191.20018	9.1
192.03656	59.3
193.11375	22.7
194.10535	221.2
195.11359	50.0
195.13698	273.7
196.12097	121.2
197.09177	82.4
197.13048	831.1
197.92641	207.5
199.1474	149.0
201.15906	317.0
203.10651	153.8
203.17853	465.2
205.15689	117.4
205.20844	5.0
207.08238	97.6
207.1021	144.2
207.13704	77.5
209.12593	55.5
209.15442	129.2
211.14885	30.9
212.12097	59.6
212.1514	47.9
213.15929	275.4
214.01382	36.7
217.19609	156.1
219.13789	213.1
219.16786	80.1
219.21133	67.3
221.13307	60.1
221.15918	26.2
223.14973	62.8
224.16891	45.0
225.16144	54.1
226.16814	141.0
227.17551	357.3
229.14778	14.1
229.18925	207.2
231.09966	52.0
231.17154	70.8
231.21219	295.5
231.2953	5.0
235.16457	72.8
237.16026	44.5
239.17862	332.1
241.19254	188.6
241.92424	14.9
242.0054	76.6
243.20168	42.1
245.14822	51.3
245.18352	271.8
245.22418	96.3
247.1512	41.8
247.2023	119.6
249.16109	113.8
251.09157	42.9
251.13521	94.1
253.19229	68.0
257.22226	143.0
259.16199	179.1
260.14713	23.8
260.20908	77.0
262.25452	77.1
263.20306	113.5
264.18985	18.1
265.21503	287.1
265.2876	8.1
266.0983	50.8
270.19098	70.3
271.4227	25.6
272.20749	118.2
272.69916	17.6
275.1983	187.9
277.18356	64.5
277.20944	160.7
279.2309	110.2
287.2001	78.3
287.22327	82.7
287.2709	467.3
291.23267	90.2
292.21997	13.3
295.24167	17.3
297.21924	119.4
297.2486	109.3
298.11264	26.3
298.2597	70.6
301.21609	150.3
302.11652	19.5
303.19412	77.0
311.27063	80.1
313.25156	217.7
315.267	288.3
316.21408	86.7
316.25934	21.6
319.25085	51.9
323.22672	129.1
328.20737	34.0
329.24356	203.5
329.27777	311.9
329.31882	98.1
331.2587	180.3
333.15015	58.5
333.27823	1143.1
333.96558	18.6
334.0101	19.7
334.16315	16.3
334.27692	128.1
334.45282	47.1
337.15695	44.1
339.2702	351.3
339.35089	8.1
339.40845	5.0
341.18982	20.2
344.25	58.1
345.03748	18.0
347.29187	863.4
348.56046	23.1
348.65146	22.5
353.18015	39.5
357.27957	989.1
358.27872	225.0
361.21353	28.0
375.28864	525.4
375.3183	264.0
393.24237	177.4
393.29333	268.0
393.32745	135.6
394.2861	157.8
395.31052	68.5
460.27258	37.2
816.22681	30.1
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H5V
PEPMASS=393.287598
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -42.0229; sirius atomic difference: -2C, -2H, -1O; buddy atomic difference: -5C, -6H, 4N, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H5V
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H5V
SCANS=990
ADDUCT=[M+H]+
EXACTMASS=392.28029765625
FORMULA=N/A
SPLASH=splash10-0561-3965000000-5df5f867292d9900c985
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
41.03975	213.5
43.05531	267.3
55.05469	450.1
57.03406	27.5
57.07017	224.6
57.17067	32.0
67.05424	177.3
68.05615	248.5
68.08132	17.4
69.03326	49.3
69.07056	362.1
69.13217	8.0
71.04781	95.2
71.08616	401.4
79.05526	95.4
81.06883	734.3
81.10062	13.8
83.04958	49.0
83.08575	652.5
83.12695	7.6
85.09969	248.9
87.03981	141.6
89.05987	122.9
91.05251	74.8
93.03225	133.0
93.06868	1227.8
93.35804	24.0
95.04856	517.4
95.08551	873.6
96.08783	108.0
97.06519	596.8
97.10783	10.0
98.9839	261.9
99.02548	8.2
99.07913	138.1
105.06925	375.0
107.04573	26.0
107.08638	728.1
107.40953	66.2
107.49963	17.2
109.06453	370.6
109.10244	599.0
109.6691	8.3
111.08067	111.7
111.1179	115.1
115.05218	198.0
115.07326	67.7
117.06868	281.8
119.08505	1176.3
119.14574	9.1
119.22353	35.2
119.2877	15.8
119.61686	15.2
120.09055	110.8
121.06335	142.4
121.10064	272.8
122.10248	193.7
123.08343	34.8
123.11432	233.8
123.40022	19.4
124.11884	155.0
125.05904	186.1
125.09802	42.6
125.12914	24.6
125.46358	11.2
126.12422	105.8
127.1103	169.6
127.15428	6.4
129.06607	103.2
130.69374	17.1
131.08409	410.8
133.1008	548.0
133.14793	8.2
133.33904	24.1
133.39563	16.4
135.04253	76.5
135.08043	162.0
135.11407	484.3
137.09531	75.4
137.13223	67.1
137.9462	42.2
139.0762	169.6
142.07498	44.0
143.08464	524.0
143.12584	14.0
145.06082	110.9
145.09987	591.6
145.44391	13.0
146.07069	106.7
146.10545	272.6
147.11588	586.3
148.08852	14.8
148.11705	60.4
149.09174	98.6
149.13463	355.5
155.00935	724.0
155.06351	7.0
155.103	151.3
155.14108	38.6
156.09592	106.1
157.10242	536.4
159.11635	518.1
161.09364	513.5
161.13089	100.8
161.30585	25.8
162.09776	134.0
163.10934	75.2
163.14659	453.3
163.507	38.0
165.06717	13.1
167.11107	155.1
167.14044	154.0
169.09859	333.3
169.15295	15.1
171.11577	483.5
172.1169	173.9
173.09178	149.8
173.13115	499.4
173.63496	18.8
173.72023	5.0
175.11183	45.1
175.14801	918.7
175.18987	32.5
175.48036	68.9
177.16261	101.6
179.1395	156.9
179.17081	35.0
181.1181	95.9
182.1093	79.4
182.37161	22.0
183.11418	93.0
183.40862	24.2
184.11705	35.8
185.09134	118.4
185.12888	530.0
185.17865	11.1
185.63083	33.1
187.1042	129.8
187.14911	109.0
187.39987	28.0
188.9328	13.2
189.12819	46.9
189.83603	45.8
193.10222	90.0
193.15576	91.4
195.09622	124.9
195.11388	242.0
195.13741	396.8
197.13464	53.0
198.88649	52.1
198.93555	35.1
199.10822	203.0
199.14014	86.0
200.15872	25.1
201.12427	186.0
201.16478	374.3
203.103	82.6
203.17758	455.7
205.11885	9.0
205.29317	28.0
207.11594	38.8
207.1748	182.3
208.12306	33.0
209.13567	259.5
209.15204	160.0
209.19421	19.5
211.11646	69.2
211.14603	225.6
211.20013	8.4
211.92838	84.7
213.159	448.1
213.20477	19.2
214.41592	30.0
215.14032	388.0
215.17715	260.9
217.15894	396.0
217.18614	121.2
217.38971	27.5
217.73346	6.0
219.17114	177.8
219.20673	395.2
221.15384	176.3
221.22214	195.1
223.17114	25.6
223.20982	100.4
224.14006	212.7
224.2002	5.0
225.15961	185.0
227.14005	265.5
227.17862	122.3
229.18794	59.8
230.10999	81.2
231.17343	152.6
231.20911	852.9
231.53925	16.2
231.85117	22.7
232.12018	10.2
232.20433	53.8
233.20522	72.0
235.14381	260.9
236.81764	17.1
237.18822	109.3
239.1803	91.9
239.23232	156.1
241.15347	151.8
241.1926	159.3
241.23801	5.0
242.19923	93.1
243.17198	67.8
243.21175	113.1
245.19032	134.1
245.22249	109.6
245.26173	17.5
245.44118	17.0
245.51201	23.2
247.16055	87.0
247.19765	73.0
247.2393	98.2
249.17863	224.5
249.72559	20.1
251.1398	45.1
251.17854	146.0
253.46527	47.0
255.44362	50.2
257.12543	61.2
257.19019	21.8
259.11447	157.1
259.16245	174.4
261.21231	105.8
263.19965	545.3
264.08914	85.2
264.2002	21.8
264.2579	18.8
265.19052	53.3
265.20807	30.2
269.18765	68.1
270.23853	33.0
272.20972	68.9
273.17471	63.1
273.2142	376.1
273.27167	10.2
277.21484	859.1
277.28326	17.1
279.22528	118.3
279.45789	20.5
280.08499	44.5
282.04495	99.8
283.20319	38.9
285.26044	76.3
286.25928	134.9
287.19919	150.2
287.23026	60.0
287.27191	79.1
291.18954	60.2
291.22894	323.8
293.24393	53.8
295.19437	92.2
295.23801	346.6
296.2464	33.1
297.25873	423.0
297.72073	33.1
298.77164	7.1
301.20407	105.0
301.27811	127.7
305.13583	90.3
305.2081	78.9
309.2251	44.3
311.15982	29.2
311.23251	73.5
311.26639	102.2
313.2442	109.1
313.27994	40.3
315.20755	8.6
315.26529	769.5
315.74185	70.5
316.27811	71.0
318.13208	39.2
319.20792	44.4
319.26904	18.4
329.2803	510.6
329.33612	14.0
329.37396	7.0
330.28479	181.9
331.06757	19.1
331.26389	40.2
331.29556	77.0
332.26559	194.5
333.27747	1888.4
333.71347	23.0
333.94012	64.1
334.22043	76.3
334.27887	85.7
339.26855	436.2
339.65305	5.1
339.70322	13.2
340.27228	25.0
343.26279	169.1
347.29553	1191.5
347.72998	24.9
348.29105	161.9
355.10944	12.4
355.1553	16.0
357.27798	2068.6
357.37573	8.1
357.6691	78.2
357.77527	47.0
358.08231	49.1
358.27777	156.9
361.30518	67.1
375.13428	40.8
375.18311	104.0
375.28928	841.6
376.37677	88.4
376.65585	20.2
378.1861	23.0
380.30078	155.7
382.72379	14.1
383.16663	17.8
393.20868	296.8
393.30164	211.0
393.46579	34.7
394.23184	34.0
394.27347	74.2
395.02631	24.1
430.94699	30.8
430.98312	23.2
439.72659	20.4
464.33783	48.8
471.21957	35.3
555.33582	26.5
630.64606	14.9
643.44214	36.4
683.22235	9.0
718.05115	17.0
853.60681	12.6
1183.95752	12.5
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H5W
PEPMASS=393.291854
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -42.0186; buddy atomic difference: -6H, 2N, -4O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H5W
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H5W
SCANS=991
ADDUCT=[M+H]+
EXACTMASS=392.284553950967
FORMULA=N/A
SPLASH=splash10-0006-0009000000-58e6a773c93e1d3eb205
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=SCIEX
INSTRUMENT_MODEL=TripleTOF 5600
IONIZATION=ESI
CHROMATOGRAPHY=LC
57.03491	7.0
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69.03089	0.0
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78.9634	7.0
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93.50513	0.0
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100.36018	0.0
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120.47032	0.0
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END IONS

BEGIN IONS
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PI=Pieter Dorrestein
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H5Y
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H5Z
PEPMASS=393.296798
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=29.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -42.0137; sirius atomic difference: -7C, -2H, 2N, 1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H5Z
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H5Z
SCANS=994
ADDUCT=[M+H]+
EXACTMASS=392.28949761
FORMULA=N/A
SPLASH=splash10-052f-0149000000-ddd9d54a2c390b8112a3
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
141.07495	22.0
145.09886	19.0
167.03918	31.0
169.09827	34.0
184.07306	28.0
218.16219	33.0
232.21452	26.0
239.14813	32.0
239.18643	21.0
239.21965	20.0
245.188	23.0
252.12962	32.0
253.87585	43.0
255.17503	37.0
260.17429	40.0
261.22501	24.0
265.21304	34.0
270.07089	17.0
273.19382	41.0
277.2157	36.0
287.2785	35.0
291.12402	32.0
296.11267	36.0
305.21606	24.0
307.25989	29.0
309.95172	21.0
313.24738	48.0
313.28714	18.0
315.25742	88.0
329.24344	24.0
329.27936	27.0
332.26166	42.0
333.03214	18.0
333.25922	30.0
337.2551	21.0
345.27548	25.0
347.29041	36.0
348.30417	34.0
355.16727	41.0
356.26993	18.0
357.27774	126.0
359.28555	19.0
370.18463	56.0
373.19949	34.0
375.29706	18.0
376.30322	19.0
391.20224	47.0
391.27417	80.0
391.31189	38.0
393.30157	119.0
395.29871	27.0
412.18002	16.0
412.35965	22.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H60
PEPMASS=393.299497
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -42.011; sirius atomic difference: -2C, -2H, -1O; buddy atomic difference: -2C, -2H, -1O); potential ISF; spectral match to CCMSLIB00017429639, chenodeoxycholic acid [CCS=219.62954711914062] [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H60
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H60
SCANS=995
ADDUCT=[M+H]+
EXACTMASS=392.29219698467
FORMULA=N/A
SPLASH=splash10-0a5a-5912000000-cf6d2bd03f5258b23127
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
53.00256	1135.6
53.0391	1805.4
54.12695	1140.9
55.01844	4303.7
55.0547	34144.9
57.03402	8677.4
57.0704	9451.9
57.89228	1331.7
59.04964	2995.0
65.03886	3895.6
67.05457	177533.6
68.33581	1550.0
69.03372	3954.4
69.0702	58719.7
70.06547	5352.6
71.04939	16367.6
71.08591	3497.7
72.08124	2356.9
74.09682	2277.9
77.03891	1628.0
78.13103	1508.5
79.05438	69418.9
79.88763	1469.2
81.03344	2215.5
81.07001	306866.3
83.04916	13350.4
83.0856	66497.7
85.06487	24746.2
85.10133	7637.5
87.04402	2864.4
91.0542	54840.0
93.06986	129106.5
95.04924	8100.0
95.08548	312310.1
97.06478	34701.9
97.10119	45106.1
97.10641	1476.9
99.04404	2749.0
99.08042	14846.5
101.05965	3992.9
105.06984	65942.6
107.04929	2927.1
107.08543	116426.8
109.06454	9303.0
109.1011	157561.7
111.04401	2280.3
111.08031	26191.7
111.11652	7800.3
113.09588	15776.5
115.0754	3702.1
115.08652	6799.0
117.06975	33197.3
119.08546	78525.4
121.06478	6161.9
121.10108	185366.7
123.0804	16051.6
123.11663	51039.8
125.09592	21157.5
127.0752	4710.7
127.1116	5216.9
129.06966	11817.2
131.08543	96015.6
133.10104	85392.9
135.08044	9194.1
135.11668	116013.9
137.0959	24013.9
137.13274	15239.8
139.07538	3210.8
139.11159	24252.4
141.06985	5263.0
141.09125	4386.2
141.12738	6288.2
143.08543	20170.0
145.10107	99596.7
147.07994	2837.3
147.11664	60889.6
147.12798	3522.4
149.09612	18941.6
149.13245	47436.7
151.11168	20224.5
151.1481	5286.8
153.09052	8033.4
153.12706	8885.4
155.08511	5390.3
155.10605	4399.6
157.10101	28064.6
159.08009	1911.9
159.11673	62529.2
161.08449	1450.9
161.09595	8034.1
161.13235	53836.8
163.1114	16700.6
163.14804	20080.3
165.12729	11128.3
167.10612	10083.3
167.14296	5285.3
169.10133	9227.1
169.12245	5221.7
171.10286	2996.8
171.11679	40696.4
173.11884	2432.4
173.13229	64459.7
175.09747	2132.2
175.11168	5544.5
175.14798	56073.2
177.12752	14497.7
177.16344	10639.8
179.10611	2262.4
179.14273	5554.0
181.10162	8388.5
181.12151	7395.7
181.15817	2465.6
183.1167	10302.7
183.13745	2230.6
185.11731	1318.2
185.13231	27143.9
187.13144	3389.6
187.14789	45249.1
189.11185	3719.6
189.12701	5662.8
189.16351	23376.7
191.1427	12432.2
191.17966	2752.5
193.12178	3831.0
193.15866	6672.8
195.11703	6792.7
195.13789	10699.8
197.13307	8072.4
197.1498	1671.1
199.14798	20070.9
201.12843	2005.6
201.16362	26462.5
203.12733	6050.2
203.14343	7353.6
203.17976	5175.5
205.15849	10058.0
207.13739	3475.6
207.17513	4227.7
209.13245	4805.3
209.15349	12371.6
211.14832	6464.8
213.1637	13405.8
215.14336	2204.0
215.16307	1776.9
215.18016	11697.3
217.14171	3791.9
217.15926	4777.8
217.1944	1941.4
219.17465	5660.7
221.15376	5787.4
221.19016	3955.3
223.14906	2274.9
223.16805	13680.3
223.20757	2178.5
225.1636	6904.8
227.1413	2316.1
227.18019	5395.8
229.19536	6176.1
231.17419	11315.4
233.19023	7177.8
235.16876	12910.7
235.20544	2136.3
237.18459	12232.4
239.17966	4494.3
241.19481	4791.4
243.17468	4832.6
245.19025	9306.3
247.17128	2256.0
247.20491	4203.3
249.18483	22385.4
251.20166	7990.5
255.20868	2376.5
257.18979	7777.8
259.20627	7974.9
261.18491	7850.9
261.22021	3553.3
263.20059	21463.2
265.21667	2567.2
271.20535	5416.6
273.22104	3684.8
275.20047	9988.1
277.21643	15139.7
279.23187	2808.5
283.2084	2954.4
287.20242	2501.6
289.21793	3205.9
291.23233	6846.7
295.263	10873.6
297.21994	1976.5
311.23773	4061.5
311.2738	4337.7
315.2308	3304.3
321.25739	9618.7
329.28406	13485.0
333.20331	3586.1
339.26797	78562.8
347.29651	10079.6
357.27859	291519.8
375.28891	161521.1
393.22101	12565.9
393.25992	26552.2
393.30197	81291.6
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H61
PEPMASS=393.297245
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=29.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -42.0133; sirius atomic difference: -2C, -2H, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H61
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H61
SCANS=996
ADDUCT=[M+H]+
EXACTMASS=392.28994528
FORMULA=N/A
SPLASH=splash10-0zic-0249100000-f24dbbd920746bdcb551
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
135.00169	46.0
135.11615	25.0
179.97636	31.0
189.16516	29.0
217.87465	31.0
229.15955	37.0
230.1608	39.0
240.05928	27.0
241.19662	36.0
255.20992	35.0
276.80316	22.0
290.92282	24.0
313.8006	32.0
317.21051	25.0
329.28067	35.0
334.19107	18.0
347.29602	33.0
351.03458	35.0
353.27658	45.0
373.17029	25.0
373.28644	29.0
374.27859	25.0
377.29095	33.0
377.3248	28.0
392.28171	18.0
393.20261	34.0
393.30399	25.0
394.30292	41.0
407.03738	36.0
409.01041	29.0
484.0322	21.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H62
PEPMASS=393.297269
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=29.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -42.0132); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H62
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H62
SCANS=997
ADDUCT=[M+H]+
EXACTMASS=392.28996881
FORMULA=N/A
SPLASH=splash10-0006-0449000000-3de6d464be34ce444f18
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
79.05684	50.0
96.09095	31.0
107.96186	23.0
113.09887	23.0
119.0858	37.0
123.04454	28.0
125.0957	40.0
130.07466	16.0
133.10042	37.0
137.13231	20.0
139.0274	46.0
145.10129	37.0
149.12811	29.0
156.99565	39.0
162.13448	30.0
175.14708	27.0
179.07222	37.0
187.10675	19.0
187.14839	47.0
189.12654	51.0
193.20171	55.0
195.04015	18.0
199.10971	40.0
202.16714	20.0
213.1646	23.0
215.18018	54.0
215.62784	38.0
227.05325	28.0
229.01588	46.0
238.16185	26.0
245.22142	40.0
257.18381	23.0
259.20859	24.0
267.22244	30.0
273.20111	45.0
277.207	46.0
291.23596	70.0
293.88202	41.0
295.23444	35.0
297.26135	34.0
299.26709	26.0
327.26532	73.0
329.28592	35.0
331.25629	38.0
331.94461	19.0
333.28137	75.0
340.27057	26.0
345.16837	31.0
347.29874	35.0
348.28766	29.0
352.16873	26.0
354.16183	57.0
357.27829	104.0
357.50851	43.0
359.28149	45.0
373.23691	34.0
373.27728	28.0
375.24408	25.0
375.30078	45.0
376.29492	49.0
376.43301	17.0
391.16507	43.0
391.22861	25.0
391.27097	48.0
391.29001	46.0
391.36133	36.0
392.28705	34.0
393.29919	156.0
393.34216	31.0
394.29529	18.0
445.29959	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H63
PEPMASS=393.297505
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -42.013; sirius atomic difference: -2C, -2H, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H63
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H63
SCANS=998
ADDUCT=[M+H]+
EXACTMASS=392.290204902465
FORMULA=N/A
SPLASH=splash10-0006-0009000000-6abc9f6dffc21e8eda06
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=SCIEX
INSTRUMENT_MODEL=TripleTOF 5600
IONIZATION=ESI
CHROMATOGRAPHY=LC
59.06166	0.0
81.07187	0.0
97.06254	0.0
101.10498	0.0
121.10316	0.1
122.03297	0.0
149.02092	0.2
151.03409	0.0
161.12764	0.0
161.14107	0.0
173.05569	0.0
175.13866	0.1
177.16832	0.0
189.16841	0.0
201.16113	0.1
227.18626	0.0
231.20836	0.1
235.17654	0.0
277.21109	0.1
280.16928	0.0
287.20215	0.0
315.27057	0.0
329.2879	0.1
331.2648	0.1
333.27283	0.1
333.28683	0.1
340.29855	0.1
347.28183	0.0
347.2995	0.1
347.32391	0.1
357.28003	0.4
357.30975	0.1
358.3118	0.1
375.29202	0.5
393.0975	0.1
393.1474	0.1
393.17139	0.2
393.19974	0.8
393.22375	0.1
393.25156	0.2
393.26984	0.2
393.30328	1.6
393.3381	0.1
393.59296	0.1
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H64
PEPMASS=393.2976
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -42.0129; sirius atomic difference: -3C, -2H, 2N, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H64
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H64
SCANS=999
ADDUCT=[M+H]+
EXACTMASS=392.2903
FORMULA=N/A
SPLASH=splash10-002b-7944000000-cb3181306d8588afbf2a
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
53.70591	1029.2
55.01845	2210.9
55.05474	20303.3
57.03406	1306.2
57.07039	11269.2
58.18794	1074.6
63.02782	1293.1
67.05459	18650.3
69.03375	4026.5
69.07018	21095.8
70.65012	1412.9
71.08575	28933.9
79.05441	14432.8
81.06999	32197.2
83.04916	3003.8
83.08564	20495.8
83.28999	1100.5
85.06488	4429.8
85.1013	5226.4
91.05424	4953.4
93.06987	16844.1
95.049	3928.1
95.08546	23577.2
97.06461	3189.8
97.10114	33969.7
99.0052	3024.0
99.08042	16875.2
99.69688	1378.2
105.07013	9375.3
106.16496	1284.8
107.08546	22719.3
109.06473	4762.8
109.10104	21893.2
111.08044	3361.9
113.09615	2610.8
117.07026	3553.1
119.08533	5762.2
121.06457	4161.0
121.10107	12803.2
123.08018	2879.8
123.11687	10262.1
123.98711	1435.5
125.09613	27381.4
129.06952	1954.0
131.08546	4042.2
133.10112	7713.6
133.54466	1572.2
135.08012	6449.7
135.11659	9070.4
137.05942	1993.6
137.09619	4808.5
137.13225	5088.6
139.11182	3244.3
143.08513	1763.0
145.10117	4482.6
147.11684	9867.3
149.09621	4763.7
149.13284	8251.4
151.11165	8867.7
153.09103	5598.9
153.12717	2357.8
155.08643	1910.2
157.10097	8012.0
159.11685	5459.7
161.09616	2124.6
161.13228	5630.5
163.11174	2105.1
163.14851	5967.3
165.09134	1834.7
165.12732	6782.1
169.10083	1452.9
171.10162	3205.5
171.11691	4189.4
173.09589	3284.1
173.11708	1827.6
173.13199	3317.2
175.1114	3203.3
175.14777	2558.5
177.12733	2480.5
179.10617	4854.0
179.14259	2262.6
179.17747	1570.5
181.12019	1434.8
183.11736	3054.9
185.13245	5920.2
187.14771	2469.1
189.11185	11909.3
189.12668	2018.0
189.16345	4333.0
193.19453	2139.5
195.11656	1666.4
197.1321	2574.8
199.14798	3733.2
201.16327	2726.6
203.17879	8854.0
204.33008	1499.6
205.19495	6326.7
207.17403	3782.3
209.13234	2181.9
211.14905	2278.7
213.12642	3171.6
213.1626	1578.1
215.14429	2360.7
215.1787	1811.5
221.19011	21677.1
223.20541	4952.4
227.14284	4203.5
227.18025	1777.8
231.17467	1636.9
231.21046	2380.1
241.1938	3346.0
243.17503	1885.6
245.19133	1787.5
249.16496	2563.2
249.18478	61569.6
251.20097	4534.5
253.19514	2343.7
259.20511	4282.6
261.18393	2621.5
263.19974	4073.3
267.17392	2563.8
269.1889	2789.7
277.216	10080.4
309.22177	1741.4
311.27289	3310.4
317.24402	6524.7
329.28485	7034.7
333.27869	5519.5
339.26904	4531.3
343.2626	1995.8
347.29376	5127.6
357.27832	21498.4
361.27301	12561.6
375.28824	51991.6
376.29129	1560.6
393.31097	29867.1
393.39032	1694.3
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H65
PEPMASS=393.297721
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -42.0128; sirius atomic difference: -3C, -2H, 2N, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H65
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H65
SCANS=1000
ADDUCT=[M+H]+
EXACTMASS=392.290420631938
FORMULA=N/A
SPLASH=splash10-00o3-7923000000-ea6794850011e74dfe9d
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
53.0025	2814.1
55.01807	14452.6
55.05445	34343.5
57.03384	2833.5
57.07024	54477.0
63.48183	2223.1
63.64043	2682.3
65.03879	2673.4
65.16383	2459.8
67.05445	61040.6
69.03355	3960.5
69.07001	64056.2
71.04924	9652.8
71.0856	70831.4
75.91696	2232.4
79.05442	40811.0
81.07024	104835.7
83.0491	10741.6
83.08572	68932.6
84.55082	2747.5
85.0649	8123.3
85.10136	16091.2
87.09174	2314.9
88.9614	2509.3
89.05937	4177.6
91.05392	16326.2
91.55888	5429.4
93.06976	56330.3
95.04922	10426.0
95.0853	75886.8
95.09142	5616.9
95.98954	2262.3
97.06447	11239.2
97.10081	40155.5
99.0443	3372.4
99.08078	7082.0
105.03405	7730.6
105.04427	2586.9
105.06997	22918.9
107.08513	44027.9
109.06507	8557.4
109.10079	48188.5
111.04482	3530.3
111.08069	26543.7
111.11699	7165.0
113.09629	16625.1
117.06957	13488.0
119.08594	35479.8
121.06523	6763.1
121.10069	52187.9
123.07992	8449.3
123.11627	43171.0
125.05914	8978.0
125.09631	42365.5
127.03886	3414.1
127.11222	4208.8
129.07013	4861.0
129.09099	5482.5
131.04951	3478.0
131.08498	16534.0
133.06451	4571.6
133.08635	2726.8
133.10091	33098.0
135.08064	13606.3
135.11728	42909.8
137.05983	8387.4
137.09636	6525.8
137.13292	11235.4
139.07533	20548.4
139.11118	12179.6
141.12793	50427.4
143.08496	9205.7
143.10606	2550.5
145.10106	22124.5
147.08061	4897.3
147.11607	19862.7
149.09567	13456.7
149.13231	27053.1
151.11209	5515.6
151.14909	2925.3
153.09047	3660.4
153.1282	7241.8
155.08598	7765.9
155.10614	4980.2
157.08723	9470.7
157.10031	35954.4
159.1181	26136.8
161.095	4888.8
161.13185	8640.9
163.11119	6312.8
163.14874	10107.0
165.12732	3234.1
167.14406	3550.3
169.09991	4352.1
171.1179	8848.3
173.09454	3122.4
173.13326	12426.2
175.09673	19414.2
175.11212	6032.1
175.14729	8840.6
177.12715	3236.8
177.16293	3702.0
181.10109	4670.0
183.11734	10689.7
183.1385	8048.8
185.13152	7677.9
187.14752	6322.0
189.16457	10259.7
191.14418	4079.6
191.17943	12826.1
192.72812	3117.0
195.11777	3437.7
197.13405	6291.0
199.14711	5098.6
201.16409	4894.0
203.1433	3219.6
205.15733	3467.3
205.19513	15231.1
209.13281	3913.0
211.14656	8824.3
213.16296	11616.4
215.14264	3954.2
215.17809	21061.2
217.15903	5876.2
217.19545	6946.6
219.17619	3178.6
219.21004	8521.1
221.19038	3298.8
223.14708	4552.5
223.20453	20234.9
225.1651	5088.4
227.14243	4722.4
227.1814	3834.1
229.19539	3018.5
231.17281	4446.9
233.18982	41079.5
235.14705	3747.1
235.16757	10894.8
235.2052	6034.2
237.21948	9439.2
239.17905	2823.5
245.19122	5144.6
249.16061	3954.8
249.18672	5431.0
251.17966	4000.0
251.2028	26840.0
253.17751	4678.2
259.20541	5073.6
263.20117	5199.4
267.16989	3604.4
273.18417	4361.4
273.21844	3294.8
277.21976	3328.2
279.20914	4560.7
291.19745	3108.7
291.23517	3722.4
293.21088	4499.0
297.22318	3143.7
311.27161	3534.7
319.23428	3330.1
329.2843	4449.1
335.27579	4264.9
347.29309	10316.4
357.27585	32140.0
365.30615	4518.8
369.94571	3050.7
375.28601	171040.4
393.21228	11433.5
393.30841	97545.6
393.35281	35156.6
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H66
PEPMASS=393.297848
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -42.0127; sirius atomic difference: -2C, -2H, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H66
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H66
SCANS=1001
ADDUCT=[M+H]+
EXACTMASS=392.29054805808
FORMULA=N/A
SPLASH=splash10-0532-2956000000-eb246c48f7ce82a86c9b
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=N/A
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
57.06855	13.0
67.05291	13.0
69.07117	13.0
79.0565	13.0
91.05455	26.0
93.06845	13.0
95.08648	26.0
105.07372	26.0
107.08276	26.0
109.10051	13.0
121.09986	13.0
123.11489	13.0
131.08885	13.0
133.10025	13.0
135.07771	13.0
135.1122	13.0
145.10205	26.0
147.11502	40.0
149.02112	26.0
150.02463	40.0
151.02975	26.0
151.07489	13.0
151.14781	13.0
161.12933	26.0
161.14189	13.0
167.10596	13.0
171.11757	26.0
175.1506	13.0
177.16217	13.0
181.15512	13.0
184.07361	40.0
185.09454	13.0
185.12529	13.0
195.13539	13.0
207.13747	13.0
213.16145	13.0
215.17688	13.0
217.19141	26.0
219.20903	13.0
227.17903	26.0
231.21417	26.0
235.20685	13.0
241.19524	26.0
259.2048	26.0
273.21338	13.0
277.21332	26.0
287.27209	13.0
295.23892	13.0
297.25681	40.0
305.2489	13.0
311.27267	13.0
313.24701	13.0
315.27023	40.0
329.28693	13.0
333.27695	66.0
339.26022	13.0
347.29703	66.0
357.27841	92.0
375.28375	40.0
393.21054	13.0
393.25818	13.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H67
PEPMASS=393.29781
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -42.0127; sirius atomic difference: -2C, -2H, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H67
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H67
SCANS=1002
ADDUCT=[M+H]+
EXACTMASS=392.290510142358
FORMULA=N/A
SPLASH=splash10-001j-3769000000-d244dad2a8aeb2c212f0
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=N/A
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
79.05151	13.0
86.09785	26.0
91.05325	13.0
95.08516	13.0
99.07642	13.0
105.06944	13.0
119.08305	13.0
121.1015	13.0
124.99815	13.0
149.02296	26.0
150.02992	26.0
184.07185	66.0
185.12737	13.0
189.16391	13.0
201.15994	13.0
213.1637	13.0
217.19992	26.0
241.19545	13.0
245.22881	13.0
253.19125	13.0
259.20734	13.0
262.26361	40.0
263.20001	13.0
291.23132	13.0
311.26801	13.0
313.24982	13.0
315.26804	13.0
321.25522	13.0
329.27188	13.0
329.28214	13.0
331.26126	13.0
333.27472	26.0
347.29474	26.0
357.27878	40.0
375.29507	40.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H68
PEPMASS=393.297821
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -42.0127; sirius atomic difference: -2C, -2H, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H68
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H68
SCANS=1003
ADDUCT=[M+H]+
EXACTMASS=392.290521044922
FORMULA=N/A
SPLASH=splash10-05pk-3689000000-3cd4372b37554332fa79
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
43.14964	15.8
57.06858	20.9
69.0696	280.5
69.09435	9.1
81.06879	16.7
83.08492	161.4
90.97946	28.0
91.05717	209.2
91.08478	14.2
91.10523	8.3
95.08794	33.0
97.06577	73.4
98.98516	146.4
99.08067	404.1
99.11873	27.3
107.0845	82.1
109.10027	184.1
111.08264	126.4
116.06931	132.1
119.08312	91.8
121.0999	144.4
123.04655	11.3
135.11479	193.7
145.099	125.6
147.1145	89.3
151.10968	254.8
151.16605	17.4
155.01096	89.6
161.13034	104.8
161.16005	6.0
162.00499	87.6
173.14243	29.2
175.14743	133.2
176.14862	101.9
176.17793	13.0
177.16252	13.0
187.14583	210.8
201.12553	82.0
201.16273	113.3
203.1788	69.8
207.20972	159.3
211.14571	79.1
219.21053	232.7
219.24896	13.4
220.13914	131.5
226.06056	98.8
231.1315	47.9
231.21359	182.3
233.22684	70.0
235.16374	209.6
243.20937	63.0
243.89857	20.0
249.18857	11.7
255.17731	144.6
255.21259	50.5
261.21735	79.5
263.20041	93.4
263.89316	7.3
264.82596	26.1
271.20212	25.0
273.21075	71.4
273.73926	13.4
277.21469	242.4
277.28745	9.0
282.23114	13.2
287.26822	17.2
287.7988	16.2
289.2515	117.3
291.14188	44.5
291.22598	188.7
295.23901	82.2
297.25473	195.9
313.24777	48.9
315.26773	101.1
317.04236	31.1
329.28983	29.3
330.28848	183.9
330.36838	8.0
331.2601	145.4
333.27811	443.3
333.34033	15.2
341.23486	78.9
343.25482	29.9
347.28815	218.8
348.29108	55.3
349.31052	248.6
352.12402	145.4
357.27692	660.4
358.27173	27.7
363.00021	33.1
375.28787	258.8
390.57053	10.0
393.02094	27.0
393.19739	164.0
393.27277	99.9
393.30411	47.1
393.54517	15.1
393.87067	49.8
394.09439	27.8
394.23792	13.8
394.30109	55.3
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H69
PEPMASS=393.29783
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -42.0127; sirius atomic difference: -7C, -2H, 2N, 1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H69
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H69
SCANS=1004
ADDUCT=[M+H]+
EXACTMASS=392.29053041
FORMULA=N/A
SPLASH=splash10-002f-1719000000-e227ed94ab40a29eed8b
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
45.50856	192.0
64.0272	328.0
65.90703	180.0
86.01584	232.0
91.03799	256.0
92.04616	252.0
93.06754	268.0
97.05463	252.0
98.97369	388.0
103.04564	232.0
105.0594	208.0
107.07824	240.0
109.08721	160.0
111.03392	240.0
117.06226	176.0
119.07664	372.0
123.10729	176.0
125.05605	180.0
126.04955	240.0
129.05817	256.0
131.07149	220.0
132.08398	116.0
135.07321	200.0
135.10324	276.0
137.20256	200.0
139.07413	268.0
141.08348	168.0
142.75075	164.0
144.04819	184.0
145.0898	208.0
148.07243	228.0
157.09348	228.0
157.39262	240.0
159.10818	184.0
161.12563	240.0
161.70906	112.0
163.06944	132.0
165.08423	224.0
166.08644	168.0
167.04857	204.0
169.39229	148.0
170.09679	180.0
176.10173	228.0
179.13794	212.0
180.09975	220.0
181.11494	212.0
182.07936	220.0
184.99605	184.0
189.15608	188.0
194.09836	280.0
195.11057	188.0
195.13278	112.0
198.45412	208.0
198.96693	300.0
199.30357	100.0
202.61195	204.0
208.13577	308.0
210.10208	252.0
217.69878	256.0
225.98587	236.0
238.1588	184.0
255.11771	152.0
277.21832	180.0
290.104	164.0
295.58765	92.0
296.28183	220.0
305.25192	184.0
315.16342	220.0
319.22772	168.0
323.15369	208.0
323.20016	192.0
329.28238	152.0
330.01144	156.0
331.25848	112.0
335.17075	228.0
336.15347	128.0
338.21219	164.0
339.90326	204.0
344.16785	128.0
347.29547	200.0
349.2424	304.0
354.08099	176.0
358.26773	192.0
367.2634	124.0
368.28506	160.0
375.28821	1800.0
375.32443	188.0
375.33447	252.0
375.6922	92.0
376.29041	792.0
377.21085	128.0
377.31219	308.0
378.28973	152.0
378.89697	96.0
393.10455	92.0
393.15579	120.0
393.30032	2380.0
393.34555	244.0
393.4278	104.0
393.7832	68.0
394.30246	936.0
394.81396	128.0
395.30298	172.0
407.74619	120.0
409.55045	136.0
428.65549	148.0
441.37097	120.0
461.9989	172.0
530.96484	112.0
539.92505	176.0
694.99823	200.0
1918.6676	152.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H6A
PEPMASS=393.297909
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=29.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -42.0126); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H6A
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H6A
SCANS=1005
ADDUCT=[M+H]+
EXACTMASS=392.29060876
FORMULA=N/A
SPLASH=splash10-0006-0109000000-3b1e81ff075c05934ec0
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
104.99915	33.0
127.98872	29.0
128.96484	16.0
132.07777	27.0
133.0699	36.0
147.11559	24.0
149.09734	24.0
168.03671	34.0
174.0479	45.0
178.09669	32.0
186.87602	25.0
186.9935	44.0
194.99568	40.0
208.12048	41.0
242.14815	38.0
281.12589	21.0
289.90732	39.0
294.12634	28.0
297.26794	23.0
311.22925	27.0
323.24191	40.0
329.27826	24.0
331.15396	25.0
335.16034	39.0
337.11288	26.0
347.29944	29.0
348.09521	30.0
349.11984	28.0
350.17484	37.0
353.28162	49.0
354.28082	12.0
354.93015	26.0
359.27643	28.0
359.77133	11.0
366.2767	26.0
368.28857	28.0
371.07129	31.0
372.20963	22.0
373.37778	11.0
391.2149	37.0
391.25012	22.0
391.2821	27.0
392.14752	12.0
392.90344	20.0
393.11362	29.0
393.18362	51.0
393.29819	1148.0
393.95898	12.0
394.30084	361.0
394.34781	27.0
395.30057	41.0
395.39288	16.0
396.16571	23.0
434.32828	22.0
557.51215	21.0
562.69708	17.0
607.2832	25.0
1025.32239	12.0
1206.73071	16.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H6B
PEPMASS=393.298981
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -42.0115; sirius atomic difference: -2C, -2H, -1O; buddy atomic difference: -2C, -2H, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H6B
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H6B
SCANS=1006
ADDUCT=[M+H]+
EXACTMASS=392.29168071289104
FORMULA=N/A
SPLASH=splash10-056r-2409000000-9376b1f4769d44f7da60
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=Bruker Daltonics maXis series
IONIZATION=ESI
CHROMATOGRAPHY=LC
67.0533	152.0
71.04974	53.0
71.08544	54.0
77.03886	90.0
79.05383	192.0
80.97325	96.0
81.06931	393.0
83.04834	156.0
83.08678	57.0
91.05386	114.0
93.0701	348.0
95.08456	349.0
97.06467	679.0
97.10017	62.0
98.06801	100.0
98.98346	142.0
99.0809	85.0
105.0696	125.0
107.0513	60.0
107.08534	541.0
109.1012	214.0
111.07897	65.0
117.07	51.0
119.08485	135.0
121.06415	99.0
121.10119	324.0
123.08157	156.0
123.11624	54.0
124.08086	48.0
125.0598	58.0
125.0957	56.0
131.08455	110.0
133.09889	68.0
135.08124	429.0
135.11707	185.0
137.06163	67.0
141.16304	41.0
145.10297	156.0
147.0818	146.0
147.11589	157.0
149.02379	84.0
149.09279	86.0
149.12892	44.0
151.07591	105.0
151.11171	82.0
153.12642	188.0
154.12993	47.0
155.01045	248.0
157.10301	58.0
161.09508	151.0
165.1268	95.0
165.16119	56.0
167.14217	55.0
171.11607	51.0
173.13307	65.0
175.14813	93.0
177.1279	487.0
177.16275	51.0
178.13011	105.0
179.11026	58.0
179.14229	110.0
185.1313	41.0
187.1452	59.0
189.11574	42.0
191.14337	51.0
193.16792	45.0
195.12436	89.0
195.17204	55.0
201.16127	51.0
219.17627	57.0
245.22545	48.0
261.21552	62.0
277.21298	186.0
287.2377	50.0
291.23602	75.0
307.22556	61.0
319.22733	133.0
319.30231	213.0
320.22501	52.0
329.28564	298.0
330.29398	46.0
333.28232	43.0
339.27109	73.0
340.26837	42.0
347.29517	619.0
348.2944	194.0
355.26337	47.0
357.27914	2196.0
358.28308	671.0
359.29327	74.0
361.27789	41.0
365.30066	66.0
375.28937	4137.0
376.29123	966.0
377.29282	179.0
379.2601	148.0
393.21542	46.0
393.29999	1623.0
393.35489	61.0
394.21725	45.0
394.30331	559.0
395.32132	61.0
396.34036	41.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H6C
PEPMASS=393.298152
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -42.0123; sirius atomic difference: -2C, -2H, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H6C
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H6C
SCANS=1007
ADDUCT=[M+H]+
EXACTMASS=392.290851748892
FORMULA=N/A
SPLASH=splash10-05x0-1859000000-f602a1eca2e63b61baf2
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=N/A
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
79.05479	26.0
93.06787	26.0
95.0845	26.0
143.08501	26.0
151.03036	53.0
161.1317	26.0
173.13058	26.0
174.1282	105.0
175.10999	26.0
175.1268	26.0
175.14737	53.0
184.07599	79.0
189.16225	26.0
199.14984	26.0
217.19586	53.0
219.20932	53.0
236.23282	26.0
259.2049	26.0
262.24966	26.0
263.19751	26.0
297.25662	79.0
311.27243	26.0
315.26495	26.0
329.27887	26.0
333.27914	105.0
339.2728	26.0
347.29654	53.0
357.27786	132.0
375.2858	105.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H6D
PEPMASS=393.29818
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -42.0123; sirius atomic difference: -5C, -6H, 4N, -2O; buddy atomic difference: -2C, -2H, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H6D
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H6D
SCANS=1008
ADDUCT=[M+H]+
EXACTMASS=392.290879626465
FORMULA=N/A
SPLASH=splash10-053r-3679000000-c8758e5dc3600cb2ddfb
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
43.05411	95.4
57.06981	103.1
58.07184	21.8
61.03737	112.2
71.04952	176.7
71.08637	532.7
71.11037	27.5
81.06879	245.1
81.09643	11.4
83.0852	56.1
85.51138	32.1
98.98482	83.6
99.00353	20.0
99.08078	21.8
107.08592	69.3
109.10135	158.1
124.01221	50.5
125.05619	28.4
125.09705	125.0
126.98445	25.8
135.11378	169.5
137.13623	40.8
139.06752	33.9
147.11469	15.0
149.13132	164.1
155.01117	80.3
155.98787	112.9
157.10188	152.7
159.11359	60.0
161.13118	281.6
163.14577	160.6
170.85977	24.1
171.11429	140.1
174.13904	128.1
179.14336	128.0
184.07306	322.2
184.1355	9.1
187.09381	166.1
187.14436	5.0
188.14954	47.9
189.15733	16.0
195.11487	92.6
199.11157	174.6
205.19025	90.0
209.11499	122.7
211.02956	15.1
211.1386	28.9
217.19232	87.3
221.15582	39.0
226.05873	109.2
227.17824	66.5
231.20467	94.1
233.21854	74.7
235.24173	54.2
237.15779	51.1
241.18965	108.6
245.19411	87.6
247.20062	34.0
247.2366	220.4
247.30092	8.6
248.20222	32.5
251.19926	171.2
255.16542	71.7
255.20706	488.0
256.9133	34.6
259.20319	150.2
264.02448	73.1
272.80353	144.8
273.21622	30.7
275.23117	6.4
277.21201	159.7
279.23245	159.0
281.89301	137.1
283.20322	109.2
287.19772	138.3
287.27377	12.0
291.23386	92.3
297.23502	52.2
298.56989	22.8
311.1604	50.0
311.88095	23.1
313.24329	95.9
313.83658	5.2
315.2637	100.1
316.26236	13.0
321.25113	110.7
329.28058	89.1
330.31396	39.8
333.27725	574.6
334.28152	128.8
339.26245	146.7
340.72787	222.2
347.29114	433.7
348.29404	149.5
353.0444	72.0
357.27884	578.2
357.33292	19.5
358.2384	89.1
361.15668	53.0
361.56363	49.0
361.79507	31.3
375.2886	467.3
376.28146	175.5
376.35629	9.0
393.11102	27.6
393.17865	27.2
393.20889	156.4
393.28625	193.2
845.79614	72.9
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H6E
PEPMASS=393.298377
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=29.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -42.0121; sirius atomic difference: -7C, -2H, 2N, 1O; buddy atomic difference: -2C, -2H, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H6E
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H6E
SCANS=1009
ADDUCT=[M+H]+
EXACTMASS=392.29107666
FORMULA=N/A
SPLASH=splash10-055b-0369000000-f7b6cca495addc997084
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
80.94453	31.0
81.0694	70.0
99.04436	30.0
107.08509	35.0
109.09644	55.0
111.07802	25.0
111.11568	41.0
119.08492	26.0
134.10495	18.0
135.07593	22.0
137.13058	27.0
149.13261	59.0
155.09917	16.0
167.10799	34.0
169.10165	38.0
171.11284	18.0
173.09744	42.0
175.15175	19.0
175.87019	20.0
179.09641	37.0
182.99194	18.0
183.1458	24.0
184.07748	26.0
185.12631	32.0
189.13164	43.0
189.16408	52.0
195.01414	26.0
195.13968	25.0
197.92999	41.0
201.15439	32.0
209.14705	38.0
215.18163	64.0
217.18629	39.0
221.15422	51.0
227.17514	57.0
229.19736	32.0
231.20654	54.0
233.1852	38.0
234.18558	39.0
235.16278	35.0
235.20424	30.0
241.0614	23.0
241.18919	27.0
245.22495	72.0
248.17372	52.0
251.17853	25.0
253.19557	56.0
255.16968	21.0
255.21387	30.0
257.10513	35.0
257.1485	29.0
259.21027	76.0
260.16672	17.0
262.17447	34.0
263.16083	28.0
263.20236	21.0
264.26675	21.0
267.16583	27.0
277.1864	36.0
277.21494	121.0
278.2186	21.0
284.20743	22.0
285.25671	55.0
286.26282	20.0
287.20029	56.0
292.21237	34.0
297.25089	31.0
298.25128	27.0
302.07858	25.0
302.75403	24.0
303.17694	30.0
311.27142	23.0
315.27417	85.0
321.25455	35.0
329.28418	77.0
330.28357	45.0
332.11298	22.0
333.2782	221.0
334.28821	23.0
339.27386	103.0
345.28165	140.0
346.2724	64.0
347.29279	167.0
348.29712	36.0
355.26694	58.0
357.27362	254.0
359.25986	29.0
370.16101	24.0
372.27322	19.0
373.2738	25.0
374.28262	40.0
375.28094	72.0
375.32858	55.0
376.29468	106.0
391.18353	39.0
391.3067	82.0
392.28989	25.0
393.29352	68.0
395.27148	26.0
395.31439	117.0
397.3378	21.0
586.5849	16.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H6F
PEPMASS=393.29837
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -42.0121; buddy atomic difference: -2C, -2H, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H6F
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H6F
SCANS=1010
ADDUCT=[M+H]+
EXACTMASS=392.291070361328
FORMULA=N/A
SPLASH=splash10-0a59-2469000000-0c14e9ba6452fc7f6296
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
43.05392	124.1
46.06475	181.0
59.04913	156.6
69.06786	314.2
69.54042	69.0
71.04853	80.9
71.08559	258.9
71.11533	23.3
72.08901	19.0
73.02747	60.0
81.06866	78.0
85.02799	200.8
85.06585	136.0
85.1002	21.0
88.9791	85.9
90.97598	187.8
91.01266	14.0
93.06764	79.1
95.08493	183.1
109.10067	103.2
111.07888	72.7
113.09566	93.5
119.08739	333.2
121.09919	255.4
123.119	251.4
125.05676	113.1
126.29607	25.7
133.09627	134.1
135.11635	170.9
137.1322	188.3
141.0907	38.2
143.08946	98.1
147.0748	72.0
149.13174	148.6
149.47366	10.3
151.1064	113.1
153.12781	187.1
153.15836	18.0
153.18684	6.0
161.12424	37.3
165.12819	109.3
165.16685	6.1
169.09608	39.0
173.38266	24.1
175.14478	316.2
175.38593	115.5
175.43834	5.3
178.12341	126.9
178.50273	24.0
179.06139	69.3
181.15431	37.4
181.53087	47.2
185.09221	102.2
185.12993	30.1
191.14133	95.8
195.13594	255.4
195.17664	17.6
199.10844	54.2
205.15659	49.3
205.19099	87.0
205.30023	31.2
205.90836	5.0
211.02216	102.5
215.92845	24.4
217.1947	209.4
218.15855	89.9
219.21243	46.0
220.21201	89.7
221.1498	63.2
225.46506	27.2
229.15573	41.1
229.94537	27.1
229.9772	46.9
231.13884	189.2
231.2079	314.2
234.998	69.3
239.16956	40.3
241.12047	30.0
241.19746	149.7
241.23381	14.0
243.17673	33.0
243.20729	149.9
245.22049	24.2
247.20459	42.7
247.24159	120.7
249.18437	38.8
253.68907	17.6
255.17149	256.5
255.20715	155.1
255.27116	5.0
257.18463	70.2
259.20279	355.6
259.62241	34.0
261.18018	67.0
263.19934	44.7
265.19098	168.5
269.15018	87.4
271.19778	17.4
273.21399	236.3
273.26758	10.0
273.79169	70.3
275.19739	97.0
277.21405	369.0
279.23099	79.1
284.09753	123.6
284.19803	97.6
287.1991	57.3
287.2662	378.5
289.21136	126.2
291.22739	391.2
291.59869	9.0
295.7345	19.0
297.21976	52.0
297.25516	204.8
297.67072	13.6
297.86014	11.2
299.3096	21.3
301.21405	181.0
301.2811	86.7
311.15649	139.2
311.26074	42.5
312.58734	24.1
312.85696	75.3
312.87497	25.4
313.24936	134.5
313.6398	62.5
315.05566	45.1
315.26471	393.3
315.84073	19.2
316.09741	43.4
316.26968	101.5
321.25281	46.9
324.54187	29.6
328.27783	81.9
329.28085	231.9
329.83798	78.0
329.91983	34.0
331.26297	194.1
333.2316	144.9
333.27765	1346.8
333.37769	11.2
334.12778	74.2
334.28421	115.8
334.32544	5.3
337.25021	220.1
337.31454	12.0
339.26935	315.6
347.29428	844.9
347.45877	16.7
347.5191	32.6
348.87683	74.2
357.27628	1738.1
358.0018	5.1
358.27722	165.1
362.86765	48.6
375.28528	340.3
375.32718	45.3
375.91095	19.4
376.1564	35.1
377.45291	62.1
393.00711	13.1
393.15976	105.6
393.20239	233.8
393.25595	149.2
393.28635	144.6
393.38632	5.2
393.49677	20.6
394.20758	21.1
394.27655	16.3
399.18073	44.4
485.07452	9.8
673.25684	37.1
792.89563	10.0
998.59076	6.0
1056.39563	19.4
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H6G
PEPMASS=393.29837
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -42.0121; sirius atomic difference: -2C, -2H, -1O; buddy atomic difference: -2C, -2H, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H6G
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H6G
SCANS=1011
ADDUCT=[M+H]+
EXACTMASS=392.291070361328
FORMULA=N/A
SPLASH=splash10-053r-2359000000-6c6c383a06ebca3c3d05
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
43.05446	194.1
43.07708	8.4
57.07	111.1
67.05399	60.2
67.93594	34.4
79.05558	194.3
81.06908	458.0
83.08283	20.7
85.02665	44.4
93.06988	228.0
93.94209	21.1
99.19669	7.4
100.44212	6.4
101.06084	256.6
101.10664	9.8
107.08376	46.1
108.43777	106.0
119.08516	51.7
121.10188	33.2
123.23898	39.3
123.66013	22.0
123.74931	51.4
123.83035	21.6
125.05769	74.5
125.12622	23.3
133.0993	507.5
133.14754	23.0
135.31503	21.6
137.13077	47.0
139.07413	81.2
149.12776	61.2
155.00885	54.1
159.11084	121.3
161.44728	43.3
165.09009	101.0
167.08139	52.5
167.10399	81.4
171.11441	60.1
175.14534	48.0
175.17694	5.0
179.14244	119.3
183.11325	20.0
185.09637	255.6
185.13602	15.2
189.12444	47.2
189.16209	306.2
191.17601	169.6
195.13837	47.0
201.16379	101.6
203.13332	33.0
203.18781	7.1
203.9223	65.0
205.19553	20.0
207.02974	54.9
209.15495	186.0
209.21127	7.3
212.12064	22.2
213.16092	110.4
217.15411	33.7
217.19658	74.2
230.00342	15.4
231.21025	287.4
231.97714	30.0
233.22493	227.5
241.30411	17.7
243.17262	68.3
245.18184	110.0
245.22363	23.8
247.96144	59.1
249.18456	132.1
253.19731	49.6
255.16936	216.0
259.15125	39.9
260.17746	35.2
260.6987	13.6
263.20206	94.9
263.45203	32.4
273.21579	21.1
273.59909	11.8
274.26447	47.4
275.27322	72.8
277.17389	85.1
277.20969	325.6
277.28598	7.0
279.22769	235.6
280.29144	89.3
287.20319	53.6
287.27411	42.2
287.29749	17.0
291.19525	100.2
291.23148	193.2
292.23578	92.8
295.23779	135.7
296.2435	194.2
297.25787	248.9
298.25165	27.4
298.37421	22.4
298.90176	145.0
301.21976	19.0
302.82129	36.1
305.01666	154.1
305.20425	48.8
307.22333	62.3
311.27081	62.0
313.24884	311.0
313.31735	11.9
314.25061	35.1
315.26288	493.8
315.7247	20.1
315.88388	63.3
316.52228	23.3
321.26498	25.5
325.89142	151.0
329.28128	360.9
331.25879	242.6
332.14752	40.0
333.27533	888.7
333.33322	12.0
333.76517	17.0
334.00934	127.8
334.06607	118.9
334.27438	63.6
335.05615	28.0
337.18008	96.4
339.26443	363.6
339.32169	10.1
340.26404	29.0
347.23566	16.5
347.28961	344.4
347.85114	43.4
349.00516	10.3
350.14761	96.8
357.22971	131.1
357.27673	1086.9
357.88391	20.0
358.27332	125.0
375.27713	93.9
375.80063	118.4
375.87079	9.2
376.14395	48.5
376.32846	18.8
393.00848	103.7
393.03247	116.5
393.12479	57.5
393.21762	55.8
393.26236	68.3
393.29349	162.2
393.34058	147.2
394.1864	14.2
394.23355	46.1
394.27118	36.5
468.96164	8.1
479.33572	60.6
557.27612	17.6
831.02393	24.6
1007.91473	221.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H6H
PEPMASS=393.299561
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -42.0109; sirius atomic difference: -2C, -2H, -1O; buddy atomic difference: -2C, -2H, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H6H
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H6H
SCANS=1012
ADDUCT=[M+H]+
EXACTMASS=392.292260546875
FORMULA=N/A
SPLASH=splash10-056r-3409000000-b2be731f4336f3874f32
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=Bruker Daltonics maXis series
IONIZATION=ESI
CHROMATOGRAPHY=LC
67.05444	80.0
69.07181	42.0
71.08667	61.0
79.05372	196.0
80.05836	45.0
81.06941	252.0
83.08437	157.0
89.05829	101.0
91.05441	182.0
92.05663	66.0
93.06899	235.0
95.08538	414.0
97.06512	652.0
97.10016	65.0
98.98392	637.0
99.1153	48.0
105.06882	149.0
107.08591	81.0
108.08987	101.0
109.06356	76.0
109.1019	123.0
111.04396	52.0
111.07899	98.0
117.06989	82.0
119.08535	203.0
121.06552	85.0
121.10166	159.0
121.1173	67.0
123.0816	117.0
123.11843	53.0
125.0589	59.0
126.06744	73.0
133.08554	50.0
133.09981	60.0
135.08057	352.0
135.11819	142.0
136.08815	45.0
139.07491	57.0
145.09853	43.0
147.1172	104.0
149.02432	46.0
149.09555	107.0
151.07724	101.0
153.1264	49.0
154.1284	41.0
155.01112	869.0
159.11589	60.0
160.12138	47.0
161.09679	90.0
161.13145	70.0
165.08839	49.0
177.12746	363.0
178.12868	43.0
179.14429	84.0
191.1429	64.0
195.12321	192.0
195.14516	46.0
205.15733	62.0
209.15439	56.0
221.19308	51.0
277.21399	116.0
278.23392	54.0
279.23181	86.0
301.24939	67.0
319.22687	146.0
319.30029	278.0
319.33981	44.0
320.23395	96.0
329.28543	137.0
330.29031	75.0
339.26712	78.0
347.29425	259.0
348.29834	149.0
349.31793	53.0
357.28052	1351.0
358.28268	434.0
359.28619	51.0
361.2764	111.0
362.27628	44.0
375.23502	47.0
375.28894	2951.0
375.33344	81.0
376.29324	1056.0
376.33707	52.0
377.29645	171.0
377.32098	76.0
379.26099	339.0
393.21411	146.0
393.29919	1072.0
393.35321	77.0
394.21747	83.0
394.30499	277.0
1063.48889	41.0
1259.59863	41.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H6I
PEPMASS=393.298485
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -42.012; sirius atomic difference: -2C, -2H, -1O; buddy atomic difference: -2C, -2H, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H6I
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H6I
SCANS=1013
ADDUCT=[M+H]+
EXACTMASS=392.291184802246
FORMULA=N/A
SPLASH=splash10-0a5a-2369000000-190dc630e00f47569a99
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
41.03835	117.4
55.05239	48.6
56.99555	122.1
69.06915	185.0
73.06451	167.2
73.0994	9.0
79.05198	203.7
81.06944	62.7
81.36086	35.6
85.06578	92.2
90.97282	48.6
91.05415	180.0
93.0715	250.0
94.44953	12.9
95.08437	210.7
95.10181	38.0
95.22034	9.0
99.07634	36.1
109.1027	20.1
112.1209	100.0
113.05934	106.4
121.10184	17.1
123.08273	132.1
123.11613	267.4
133.10327	46.1
135.11815	44.0
137.12926	35.2
143.10562	33.6
146.10545	71.9
146.90924	36.7
149.1342	279.0
149.79265	30.5
150.13084	17.7
151.07448	148.8
151.11182	104.5
151.14616	56.0
153.08363	17.5
157.0974	158.0
157.1373	19.0
161.09508	135.1
161.13174	152.6
163.14847	44.3
171.11528	156.5
175.14621	261.2
177.12749	119.4
177.16554	65.6
183.11806	31.2
187.14456	75.0
189.15759	78.2
201.11676	44.5
207.13618	140.8
213.15694	42.7
215.17517	216.8
217.16275	80.3
217.1969	67.1
219.17026	179.1
219.20499	72.1
219.93417	117.6
220.12294	38.1
221.15195	122.5
225.16122	20.4
227.16948	42.0
231.11841	52.3
231.16998	47.6
231.20935	396.1
231.26595	7.2
235.23888	98.4
239.23497	49.8
241.15643	61.4
241.19174	6.1
242.79164	12.2
243.20047	34.2
245.18187	26.2
247.20096	102.1
249.1765	89.7
251.04759	105.1
253.05125	54.6
256.21014	113.4
256.90808	93.7
259.20691	303.9
263.19873	632.0
265.19852	71.8
269.18512	143.3
275.1969	35.5
277.2171	130.4
277.26587	12.2
283.20462	21.3
285.25571	51.8
286.22565	16.1
287.20285	43.1
287.26517	78.1
290.97546	8.0
291.22641	129.0
292.22845	27.1
294.19913	14.5
295.66269	13.0
296.87189	48.0
297.25531	470.2
297.31534	14.2
297.33954	8.1
302.81406	91.1
311.08917	13.6
311.26755	72.4
313.24911	155.0
315.26852	318.0
315.64435	10.0
315.81839	69.1
319.29831	147.8
319.36221	5.1
326.21606	52.0
329.23795	25.4
329.28342	142.3
329.90649	20.5
331.25912	43.2
333.21271	66.0
333.27512	692.3
339.26608	515.5
339.31628	21.1
341.90747	16.2
346.87766	42.7
347.25421	113.4
347.29321	859.0
347.37823	11.2
347.66864	38.0
347.87845	94.2
351.12476	176.1
351.20004	33.1
357.27591	1128.0
358.26538	23.9
359.0336	18.2
365.18307	38.2
375.17972	21.1
375.28613	689.8
375.47098	82.0
376.27148	14.7
393.10425	25.1
393.22638	71.7
393.26935	60.7
393.29684	63.1
393.32584	74.4
394.27161	248.7
394.29422	185.0
637.81732	38.7
889.43884	43.7
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H6J
PEPMASS=393.298527
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -42.012; sirius atomic difference: -2C, -2H, -1O; buddy atomic difference: -2C, -2H, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H6J
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H6J
SCANS=1014
ADDUCT=[M+H]+
EXACTMASS=392.291226525811
FORMULA=N/A
SPLASH=splash10-0aqa-2689000000-0cbedde794314d493d57
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=N/A
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
55.05454	53.0
81.07053	26.0
93.06922	26.0
107.08357	26.0
129.06956	26.0
133.09787	26.0
145.10464	53.0
175.14781	53.0
184.07266	53.0
185.09552	26.0
185.13011	26.0
191.17882	26.0
213.16246	26.0
217.15703	53.0
217.19658	53.0
227.17793	26.0
231.20662	26.0
239.17796	26.0
262.24841	26.0
273.18179	26.0
273.21915	26.0
275.20026	26.0
277.20734	26.0
285.25616	26.0
291.22974	53.0
297.25546	26.0
315.26382	26.0
329.28036	26.0
331.26465	26.0
333.27811	105.0
339.27438	26.0
347.29553	79.0
357.27689	105.0
375.27945	53.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H6K
PEPMASS=393.298653
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -42.0118; sirius atomic difference: -2C, -2H, -1O; buddy atomic difference: -2C, -2H, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H6K
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H6K
SCANS=1015
ADDUCT=[M+H]+
EXACTMASS=392.291352517535
FORMULA=N/A
SPLASH=splash10-000b-7914000000-c835c10d8f8576a8ef1a
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
55.05447	7766.9
57.03347	824.1
57.07011	56023.7
58.0735	1665.0
59.04938	762.0
67.05423	7596.7
69.06985	19305.6
70.33058	3010.6
71.04915	3719.7
71.08549	62425.5
72.08887	3745.5
73.0647	3138.6
79.05417	1836.6
81.06979	24835.3
82.07314	1405.1
83.04906	1093.9
83.0854	21800.3
85.0647	7239.9
85.10106	30926.3
86.05994	20071.4
87.04398	4984.0
89.05956	150900.4
90.06267	1306.4
91.07483	875.5
93.06987	8705.1
95.04865	1577.3
95.08537	32892.3
96.0889	1583.3
96.60983	1086.1
97.06455	3209.4
97.10114	14535.3
98.98399	3705.8
99.04396	26579.3
99.08022	3525.9
99.11664	3919.2
100.0835	1322.6
101.05954	3732.5
104.07016	1353.3
105.06953	5696.0
107.07018	10244.6
107.07833	939.4
107.08537	16198.5
108.08917	718.5
109.0647	4457.9
109.10107	25495.0
110.10445	1751.5
111.0439	3277.5
111.08025	1280.7
111.1165	6544.5
113.13219	1329.2
115.07551	1088.4
117.06938	1235.7
117.09049	970.4
119.08548	8383.2
121.06459	1715.4
121.10104	18840.1
122.10432	851.2
123.08029	2965.6
123.11659	14074.9
125.09583	3461.5
125.13232	1884.9
127.0752	1547.4
127.11156	1083.7
127.14785	1345.2
130.08601	9245.6
131.08492	2941.1
133.08574	66852.8
133.10025	8039.8
134.09	753.8
135.08014	3131.5
135.11667	14741.7
136.12038	1382.8
137.1324	4896.9
139.07538	1392.7
139.34692	659.4
141.01576	957.9
141.09076	1529.0
143.07089	1178.4
143.08563	1411.3
145.1011	4236.0
146.10435	1060.8
147.08029	1156.6
147.11653	9517.3
148.12024	1178.1
149.02309	48194.7
149.09622	3449.2
149.13226	9855.4
150.02647	23569.6
150.13557	1017.0
150.45253	631.2
151.02795	4571.4
151.04001	805.0
151.07491	894.0
151.09633	13359.5
151.10965	1552.3
151.1481	2860.7
153.09087	3858.6
155.06923	893.0
155.10594	1139.7
157.10097	4168.7
159.11664	7547.9
161.0957	3123.1
161.13168	6808.6
163.11162	5408.8
163.14755	7638.9
165.0515	1595.9
165.09087	1565.4
165.12776	1270.2
165.16371	4601.7
167.03366	4440.6
167.07089	891.2
167.10651	4772.9
168.03697	3593.0
169.08566	897.2
171.11647	3543.0
173.13249	4568.5
175.11171	3309.1
175.14799	5317.7
177.11217	16253.3
177.1272	3098.0
177.1636	4713.3
179.10672	1265.0
179.17947	1592.6
179.93633	782.0
181.12199	12508.4
183.11703	1458.1
183.21091	1102.7
185.13239	6613.9
187.11113	1597.3
187.14864	1263.0
189.09059	987.0
189.12723	3447.6
189.16313	3210.0
191.1794	2937.9
193.12248	4485.8
193.19458	1836.5
195.12242	81243.2
195.13716	4159.6
199.14774	4747.3
201.16365	1836.1
203.10593	1640.8
203.14183	3084.3
203.17902	4150.5
205.1218	1337.4
205.19431	5967.3
207.13785	10485.5
209.13231	814.2
209.15221	1166.7
213.16437	3010.6
215.14276	1101.5
217.12157	3009.0
217.15842	2988.6
217.19423	1135.4
219.1377	1221.7
219.21043	4683.2
221.1535	16876.2
225.16399	954.9
227.17831	971.6
227.19998	3877.7
231.13643	995.6
233.15425	1071.4
233.22578	3282.0
235.14699	1414.6
235.16869	16401.1
236.17157	1042.1
241.1936	986.2
243.1743	920.3
245.15218	4151.0
247.24188	1866.2
249.1853	1517.1
251.20052	1123.5
253.25092	800.4
255.23283	1794.3
263.20074	1282.9
265.21603	1295.3
271.26309	3003.4
273.22079	1111.0
287.27322	1659.5
291.23322	1605.1
297.25772	1835.5
311.27402	5677.4
312.27716	842.5
329.28305	8971.9
329.3175	1138.8
330.28622	1249.0
339.26801	1014.2
347.29379	60759.6
348.23779	909.0
348.29715	10439.8
353.17691	740.1
353.24435	1018.4
357.27798	47342.6
358.28043	8680.7
359.29535	1249.4
374.31085	1679.2
375.23026	3990.1
375.28833	16660.4
375.32654	6326.1
376.2894	3100.7
377.32556	60601.0
392.31815	15677.9
393.20694	8685.8
393.2623	28765.6
393.33234	5913.4
394.2652	4861.1
394.34167	4194.2
394.39615	912.6
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H6L
PEPMASS=393.298615
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -42.0119; sirius atomic difference: 1C, -6H, -3O; buddy atomic difference: -2C, -2H, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H6L
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H6L
SCANS=1016
ADDUCT=[M+H]+
EXACTMASS=392.291314501953
FORMULA=N/A
SPLASH=splash10-053r-2879000000-68cb5c065b9273de5efa
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
41.0378	112.6
43.05461	247.9
43.0877	6.0
55.05486	203.1
55.07862	9.2
56.05758	110.4
57.07066	209.5
57.37912	15.1
61.02832	255.0
61.05795	10.1
69.03542	43.0
69.06955	349.7
71.08635	384.1
71.11013	18.2
73.06097	72.6
81.0687	25.2
81.25651	16.0
83.08172	60.9
85.10147	335.7
86.09471	76.1
88.97688	46.1
92.05843	15.8
92.59975	14.3
93.06958	402.9
93.10434	17.7
95.04645	79.2
95.08467	685.2
95.12515	10.3
97.05981	84.9
97.0994	192.0
98.71531	5.0
105.06901	397.3
105.10832	27.3
107.50738	11.0
109.06454	54.2
109.10072	244.0
111.08042	15.6
111.11362	103.4
115.07316	20.4
118.0724	68.5
119.08338	99.9
120.12011	14.3
121.0638	211.0
121.09863	139.5
121.21281	6.2
123.11564	73.2
131.08476	25.0
132.24594	35.9
133.06241	106.7
133.10092	1001.7
133.1441	28.4
133.30382	23.1
133.76984	30.6
135.10931	56.9
136.08109	84.0
136.49054	26.2
136.77516	28.3
137.05643	126.4
138.93904	18.2
139.07144	67.3
145.09802	242.5
147.07709	90.4
147.11745	221.8
147.13065	107.4
149.13013	193.4
149.17249	5.1
149.21895	16.1
149.55408	35.5
150.02367	90.2
155.0069	181.0
155.08405	117.3
156.08919	138.1
157.05466	18.7
157.09706	130.8
158.07242	198.5
158.10641	11.0
159.11613	901.8
159.16283	23.4
161.09367	94.1
161.13248	324.1
163.1089	112.8
163.14949	227.8
164.11121	151.7
165.15829	73.3
165.40813	5.0
166.07101	86.3
166.45186	20.1
169.70135	13.7
171.08078	87.6
171.11542	384.2
171.41919	23.8
172.08755	62.8
173.1321	522.4
173.18117	9.1
174.70905	24.4
175.07198	74.0
175.10912	25.4
175.14906	437.0
175.20052	11.1
175.91019	35.1
176.14566	81.0
177.1245	147.5
177.15247	26.1
179.0838	150.1
179.17215	57.2
181.0981	74.8
181.12245	82.8
182.10114	270.5
182.12653	41.0
182.95493	88.0
183.11435	70.3
184.07202	82.1
187.10672	59.6
187.13487	18.2
187.44432	14.2
188.31749	77.4
189.1331	237.1
189.16673	546.1
190.94707	20.7
191.17963	77.2
193.11737	58.2
193.18875	142.0
193.71866	16.0
193.79611	30.1
194.55757	67.1
197.13248	133.5
199.14282	259.0
199.18501	16.0
201.16034	105.1
201.56514	25.0
203.13867	46.6
207.13747	29.1
207.17784	70.1
208.07214	158.8
209.12996	65.5
209.15791	19.9
211.15129	34.0
215.1808	46.3
217.15491	221.9
217.18849	190.6
217.29417	18.0
219.20747	290.4
219.28258	5.2
219.98862	14.0
221.15393	147.0
222.15222	35.6
223.14769	221.2
225.12459	24.0
225.16141	79.1
227.17986	8.0
227.73558	35.0
229.19281	235.4
230.8903	74.0
231.13696	341.0
231.17546	42.1
231.20892	782.0
231.26021	13.0
231.71513	14.3
232.0321	122.1
232.06686	15.4
232.21045	22.9
233.22792	70.6
235.1665	207.1
237.98714	8.2
238.15973	104.0
239.18018	12.0
240.16391	105.3
241.19333	163.9
243.16754	23.0
245.1889	137.0
245.22653	79.7
245.93732	85.4
249.10991	102.8
249.18504	100.3
251.1734	123.6
252.18098	42.0
253.19344	184.6
253.22984	20.1
255.17177	14.3
255.21021	271.5
255.28676	6.0
257.53531	33.2
258.64264	30.4
259.12384	29.6
259.1658	418.7
259.2012	393.5
263.1991	671.0
264.23776	89.0
265.03754	127.1
265.07397	37.4
269.18872	130.4
269.23532	6.0
271.74451	25.3
273.17981	255.4
273.21826	350.0
273.28564	14.4
275.19937	118.4
276.18488	94.4
277.21246	575.6
277.99588	21.0
279.22684	231.0
285.22638	103.1
285.26114	72.2
287.19147	229.1
287.22958	77.5
287.272	166.7
287.84433	13.4
289.19232	19.2
291.23138	422.3
291.29581	9.0
295.23856	113.0
296.20679	165.6
297.25922	376.9
298.228	67.0
298.58084	30.8
301.18332	11.0
301.21964	37.0
305.14984	26.3
305.21512	81.0
305.24203	52.9
307.08154	35.5
311.26895	267.8
313.20963	42.1
313.25272	206.2
313.30707	5.1
313.82431	17.0
314.2941	59.6
315.26492	935.6
315.34161	9.0
315.39114	30.3
315.74228	7.0
316.27081	127.4
318.90997	48.0
319.04535	11.1
319.22321	31.7
321.14548	38.5
324.24683	53.1
328.81485	108.5
329.28085	501.9
329.33075	18.7
331.05716	26.5
331.26227	541.2
332.9523	13.0
333.11151	79.3
333.27704	2057.1
333.34586	13.0
333.37125	22.3
333.66977	16.1
334.2851	189.2
334.4491	30.8
335.82666	21.0
339.26544	893.5
340.26398	31.0
340.2832	5.0
345.23407	44.3
347.20129	10.2
347.29425	826.1
347.37341	15.2
347.55258	52.0
347.61484	13.2
347.74582	10.1
348.29269	11.6
348.89294	52.6
357.27844	2010.2
357.36734	12.1
357.49612	54.3
357.60516	25.4
358.28046	326.7
359.28781	86.5
371.05435	66.1
375.21533	145.6
375.24802	197.5
375.28839	1109.9
375.34659	124.1
375.72659	23.8
376.28839	168.4
390.17957	41.3
393.11942	122.4
393.19336	33.0
393.22385	74.0
393.28442	425.5
393.69678	11.3
394.04276	24.4
471.28845	91.0
471.3222	24.0
478.33081	24.1
562.98395	26.8
563.32642	14.1
608.17401	20.3
640.26672	25.1
869.22662	15.2
987.96094	36.3
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H6M
PEPMASS=393.300293
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -42.0102; sirius atomic difference: -2C, -2H, -1O; buddy atomic difference: -2C, -2H, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H6M
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H6M
SCANS=1017
ADDUCT=[M+H]+
EXACTMASS=392.29299296875
FORMULA=N/A
SPLASH=splash10-0561-2579000000-68c55374fc67d669730f
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
29.1205	22.1
29.12959	5.3
31.17652	49.1
41.03968	37.1
43.0173	226.4
43.05429	842.5
43.16483	14.4
55.01777	191.4
55.05468	1138.7
55.25936	25.3
57.06999	2003.4
57.09946	32.1
57.31223	13.5
57.75983	26.8
67.05475	1372.3
67.22033	31.1
67.56451	20.2
69.06976	1920.4
69.10573	31.8
69.12494	12.3
69.24995	15.3
70.67815	18.1
71.04807	189.6
71.08501	1578.2
71.11708	41.8
71.20544	26.8
71.21711	29.0
73.02753	62.9
73.06384	76.5
77.03686	120.8
79.05343	495.7
81.06973	2960.2
81.31242	16.1
81.54732	50.2
83.04833	362.8
83.08554	1510.2
85.06465	942.3
85.09982	666.0
87.08003	113.3
90.62415	21.1
91.0542	619.3
91.08821	12.4
92.40454	11.8
93.06936	1418.4
95.08552	1697.6
95.12469	23.4
97.06473	1165.3
97.10087	925.7
97.66143	19.0
98.95924	114.5
99.08072	1317.0
99.13439	12.0
101.0597	163.1
101.12794	12.2
105.06961	2115.6
107.00611	85.0
107.04942	39.9
107.08517	1582.2
107.13555	10.1
109.10121	2298.6
109.16077	9.0
111.0435	103.7
111.07949	267.3
111.11724	677.0
112.73952	52.0
113.05778	162.0
113.09553	476.2
113.13486	27.0
113.47144	6.1
115.05218	108.9
115.07437	112.4
117.06965	623.0
119.08499	1425.2
119.13047	7.0
121.06313	41.3
121.10085	1444.8
123.07855	486.3
123.11629	1190.4
125.0569	103.4
125.13097	64.5
126.13483	84.1
126.26373	23.4
127.07506	341.2
127.11181	170.6
127.34459	66.0
129.05122	65.3
129.0697	226.7
130.07126	49.2
131.08501	470.6
131.25642	8.2
133.08621	193.1
133.10123	1487.2
134.10107	116.5
135.07983	251.2
135.11722	1324.8
135.16481	16.2
137.05748	61.1
137.09593	15.4
137.13199	770.6
137.66646	24.0
139.07336	530.7
139.11131	327.1
141.06729	128.1
143.08521	409.3
143.52557	75.0
145.06363	397.0
145.09987	514.6
146.10374	84.3
147.08153	403.2
147.11638	1867.4
147.16039	44.1
148.12027	272.8
149.09709	306.0
149.13269	1456.6
149.28999	32.0
149.41774	35.2
149.52637	75.7
150.58023	18.0
151.07368	650.6
151.11121	500.1
151.14957	375.8
151.40068	10.2
151.98927	25.5
152.15469	56.0
153.08899	368.8
153.12642	168.0
154.13	33.2
155.0074	340.0
155.08406	93.4
155.10283	91.0
155.14262	174.4
155.16705	17.8
157.09915	737.0
157.5072	22.5
159.11736	884.5
160.8756	54.3
161.09531	656.3
161.13243	3639.0
161.26529	18.1
161.80009	30.1
162.13242	85.8
163.11133	587.4
163.14693	1394.2
163.49864	5.0
164.11339	209.0
164.15179	179.4
165.09059	205.8
165.12296	170.9
165.1635	213.2
166.1333	46.1
167.10674	119.0
167.14395	229.5
167.51167	12.4
168.10487	78.3
169.09669	103.2
169.12134	89.1
170.9957	90.3
171.07965	30.4
171.11742	615.8
171.34113	46.0
171.85353	28.5
173.08902	60.1
173.13284	577.7
173.185	8.0
173.59712	40.2
174.13423	52.2
175.07553	161.0
175.11241	635.3
175.14813	3886.8
175.21838	11.1
175.30116	18.1
175.54906	27.3
175.59596	40.2
176.11392	78.4
176.15053	259.0
177.12718	379.0
177.1642	719.6
179.1046	409.2
179.13991	489.5
179.17409	72.4
179.35323	18.8
179.74594	52.9
181.12364	244.4
183.11827	96.4
185.08939	16.2
185.13383	1048.5
185.18391	14.1
186.13644	29.5
187.10892	53.5
187.14606	1210.5
189.09183	421.3
189.12724	1188.6
189.16353	1911.8
191.1418	1133.1
191.17937	351.0
191.22917	10.7
191.44522	34.7
193.1207	678.6
193.15887	200.0
193.19286	361.5
193.38406	17.1
194.07848	137.3
194.13074	22.3
195.13699	1050.6
195.17183	103.4
197.15376	173.7
197.20036	7.0
199.02475	57.2
199.10771	163.4
199.14737	752.0
199.32376	20.2
199.5352	22.1
201.12637	289.4
201.16277	1263.8
201.21484	17.3
202.16644	173.9
203.01471	57.9
203.10382	131.6
203.1413	337.4
203.1794	1289.9
203.45213	16.5
204.05029	11.3
204.07513	34.7
204.13968	76.0
204.79419	16.4
205.12195	116.0
205.15855	924.2
205.1922	1304.2
205.24838	16.8
205.34888	15.0
205.86781	30.5
206.19733	197.3
207.1371	637.4
207.17235	111.4
207.20978	59.2
207.45404	14.3
208.13618	163.6
209.15382	1128.9
209.21402	31.3
210.162	95.5
211.01869	46.2
211.14839	81.4
213.1245	212.3
213.16325	608.6
213.73779	6.1
213.75529	26.3
213.92825	14.3
214.16736	34.0
215.14517	146.6
215.17926	677.2
215.4467	36.1
215.47282	17.4
216.18188	88.2
216.64281	8.3
217.11993	87.8
217.15814	650.3
217.19504	2263.1
217.52917	11.0
218.1627	55.7
218.1971	265.1
218.33516	16.2
219.13394	267.5
219.17123	402.6
219.20969	1099.1
220.17862	21.0
221.11465	201.3
221.15237	1574.2
221.2086	13.4
222.1096	103.5
222.15897	269.9
223.14818	262.4
223.16855	187.2
223.20164	70.7
225.16399	395.2
225.77121	19.7
226.2312	11.0
227.14183	129.5
227.17937	1426.2
227.43582	19.1
227.46745	6.2
227.84772	7.5
228.18224	141.0
229.15649	343.0
229.19321	986.4
229.24879	9.0
230.15988	18.7
231.13789	197.0
231.17386	1273.0
231.20958	6248.6
231.32149	13.7
231.47087	26.0
231.5031	38.0
231.55757	17.7
231.60843	35.3
231.77254	42.8
231.82018	14.0
232.07222	38.4
232.17651	50.5
232.2197	96.4
233.15291	313.4
233.1906	277.2
233.22623	939.1
234.18742	135.2
234.22282	112.9
235.13239	131.6
235.17041	731.2
235.20213	187.4
235.23779	144.7
236.17322	96.3
237.16133	303.1
237.18637	157.1
237.20999	55.3
239.13004	72.9
239.18034	776.0
240.19131	27.0
241.15823	492.8
241.19359	2681.6
241.39513	24.0
243.17068	121.5
243.2101	225.2
245.14511	71.6
245.19037	1836.0
245.22368	1788.4
245.55664	56.0
245.73787	59.8
245.8008	48.6
246.22942	382.3
247.16827	148.6
247.20287	405.8
247.23883	252.3
247.36415	32.5
247.45659	48.3
249.18558	900.9
250.18127	36.6
251.19904	947.8
253.19051	459.3
255.17461	505.8
255.21175	1118.7
255.63028	21.0
256.17236	126.2
256.22678	20.5
256.55618	180.6
257.19061	222.1
257.22406	173.2
259.16937	1168.0
259.20438	2599.6
259.32428	6.1
259.44751	34.8
259.5791	10.1
260.01889	16.1
260.20905	41.1
261.11951	53.4
261.18341	853.3
261.21927	319.1
261.64484	28.8
261.82227	5.0
263.16522	75.2
263.2016	2146.6
263.26382	27.3
263.3891	9.4
263.48563	19.1
263.82355	52.0
264.20395	165.2
265.19174	206.7
265.21619	804.0
266.19577	89.1
267.20807	189.8
269.19049	454.7
269.22372	286.0
269.26266	23.1
269.67368	13.0
270.58246	25.2
271.20337	222.3
271.24591	85.1
271.51569	23.1
273.1828	863.0
273.21942	2130.0
273.25336	549.2
274.19257	34.0
274.2558	18.0
274.77441	17.1
275.19733	620.6
276.20212	109.8
276.32727	7.2
277.11621	56.6
277.18063	227.2
277.2164	3975.1
277.32245	23.0
277.47882	13.1
278.18219	269.3
278.22012	378.7
279.2308	1578.0
279.6312	49.1
281.22592	191.4
282.19464	34.9
283.20514	387.2
283.24402	287.7
283.78793	13.1
284.87253	166.4
284.93726	9.0
285.21909	29.1
285.25739	247.1
287.19733	866.3
287.27295	2643.4
287.33731	20.4
287.44016	110.7
287.58475	9.1
287.67734	10.3
287.75012	55.2
288.2771	100.5
288.36392	23.1
289.21423	281.8
291.19559	611.5
291.23096	4124.7
291.526	45.0
291.57941	11.0
291.68564	46.6
292.23416	158.6
292.34	41.0
293.18491	16.1
293.20969	53.3
293.23853	62.0
293.74261	50.8
295.2413	1855.4
295.2966	31.2
295.60144	25.1
295.63733	13.1
295.82437	87.7
296.24753	151.2
297.22028	175.7
297.25653	6795.3
297.42783	13.1
297.46628	21.0
297.56812	60.2
297.66238	39.1
297.70398	39.7
297.72778	23.0
297.94983	10.0
298.25806	297.3
299.2305	103.2
301.22021	101.1
301.24908	84.8
301.28729	234.0
301.44312	29.0
301.67102	18.0
302.21487	40.3
302.28528	25.6
302.42532	11.2
305.20892	513.0
305.2489	102.7
305.28525	146.0
306.20554	24.7
306.47287	29.1
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309.69107	12.3
311.19193	28.2
311.27252	2588.1
311.59378	88.1
311.77924	22.1
311.81152	19.2
312.1925	18.8
312.27637	137.2
312.3335	70.2
312.8194	8.0
313.25027	1680.1
313.3876	86.0
313.96448	23.1
314.2533	189.4
314.30801	7.2
315.26785	7540.9
315.39566	15.0
315.43332	8.2
315.59268	47.7
315.79938	37.4
315.85901	22.1
315.93594	6.2
315.97644	35.3
316.07422	26.4
316.27286	262.6
316.57028	28.6
316.60529	21.5
316.6506	34.0
316.95853	91.6
319.22934	91.7
321.21835	42.5
321.25491	1065.1
321.83237	18.3
322.26318	39.0
323.28494	79.4
329.19617	274.4
329.24057	144.3
329.28418	4066.6
329.34982	36.0
329.57074	43.0
329.71609	17.2
329.76648	6.0
330.28448	210.9
330.56265	11.0
331.26245	2369.6
331.37268	37.2
331.44611	38.9
331.49203	65.4
331.59406	32.2
332.20859	37.8
332.26508	207.1
333.27838	21250.1
333.45206	30.4
333.49704	55.1
333.55502	19.2
333.65436	85.1
333.68573	24.7
333.77753	36.5
333.81375	38.2
333.84595	72.0
333.87146	105.0
333.91019	53.4
333.94757	51.0
334.04926	24.0
334.15097	11.0
334.19498	48.5
334.28012	897.9
334.58337	27.1
335.00949	9.2
335.03445	9.0
335.18768	49.1
335.28357	17.7
337.02103	50.4
337.26053	75.7
337.90863	51.4
337.98358	52.0
338.89673	71.3
339.26797	5297.8
339.35052	15.3
339.57431	25.1
339.70795	26.7
339.80688	10.0
339.85767	47.4
340.26959	597.5
340.38049	14.0
341.71356	34.0
346.10562	14.7
346.97128	142.5
347.12793	86.1
347.23621	55.1
347.29462	9501.0
347.45618	23.9
347.55176	107.4
347.5957	15.5
347.63373	30.4
347.67911	41.6
347.71802	31.0
347.76373	75.1
347.81415	66.8
348.22128	22.3
348.29855	404.2
348.70026	14.3
349.14618	43.3
349.3089	398.0
349.4516	5.0
349.76389	8.0
350.29901	34.7
350.44165	18.2
350.72055	51.3
351.17007	25.0
353.16736	27.4
355.15863	44.8
356.90961	8.0
356.95435	12.0
357.09421	25.4
357.17889	64.2
357.27798	21808.7
357.42105	20.2
357.49634	43.5
357.58157	84.3
357.60672	55.3
357.70374	33.0
357.74457	24.6
357.7876	55.9
357.8222	39.3
357.86633	65.1
357.89938	59.6
358.17416	48.8
358.28064	948.8
358.60495	7.2
358.69104	18.6
359.50153	48.2
361.29807	19.1
362.32016	60.8
364.27374	70.9
368.41217	49.5
374.19415	9.0
375.21063	17.0
375.28876	10150.0
375.50031	21.4
375.56711	19.2
375.59042	13.8
375.70901	37.4
375.7793	34.3
376.00589	9.0
376.06946	56.3
376.10031	29.2
376.18112	25.4
376.29431	963.4
376.35938	22.5
376.38364	15.1
376.81552	31.0
376.99789	22.2
377.53214	26.5
377.7963	42.7
383.10587	6.2
393.00516	14.7
393.22327	21.3
393.30057	600.5
393.35782	313.3
393.91986	27.6
394.20511	22.4
394.30258	55.4
394.33832	119.2
394.41193	28.5
467.96738	23.0
504.32889	66.1
506.27994	25.7
628.82452	42.0
658.30298	28.3
789.96594	26.9
819.94647	25.1
848.78473	14.3
893.88312	219.3
920.87659	61.9
943.3587	196.8
1051.53223	6.2
1052.59216	25.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H6N
PEPMASS=393.299835
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -42.0107; sirius atomic difference: -2C, -2H, -1O; buddy atomic difference: -2C, -2H, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H6N
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H6N
SCANS=1018
ADDUCT=[M+H]+
EXACTMASS=392.292535205078
FORMULA=N/A
SPLASH=splash10-0561-3579000000-c985fb83ef09969223ec
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
43.05416	540.3
55.05427	108.8
57.07037	411.1
59.07422	40.6
61.02903	257.0
67.0546	314.1
69.06947	665.2
71.04965	182.2
71.08488	412.7
72.08913	217.0
73.06408	77.2
79.05488	384.3
81.03444	213.5
81.06961	1297.3
81.21553	17.1
81.67381	134.0
82.07338	48.0
83.08511	196.2
85.06491	132.0
85.09919	311.0
91.05354	84.3
93.06921	1611.8
93.13113	12.1
94.03972	135.3
95.04907	207.3
95.08511	628.0
95.56653	39.0
97.06387	197.7
97.10083	423.6
97.14359	8.0
98.20215	19.1
99.0798	274.2
99.11436	100.3
99.59586	25.1
105.06864	452.2
105.93458	22.8
107.05086	87.9
107.08491	574.6
109.06498	314.3
109.1	773.2
109.1479	10.9
109.17606	62.6
111.08154	109.0
111.11793	149.3
113.05828	103.0
119.08332	532.3
119.22973	14.1
119.75782	11.3
121.09842	147.2
122.10429	134.8
122.14844	7.0
123.11391	168.2
123.1651	6.2
125.0966	222.1
127.07448	255.7
131.08337	334.1
133.04675	33.1
133.06442	111.3
133.10069	490.9
133.22852	40.3
133.50839	18.1
135.07925	196.5
135.11467	327.0
137.09612	95.1
137.12903	45.2
137.99767	31.9
139.1082	140.1
141.08456	125.9
143.08255	186.0
145.09566	88.3
147.1167	650.3
149.09167	103.4
149.13147	395.3
149.25664	86.7
151.07256	22.4
151.10999	273.3
151.14803	94.8
153.12645	124.0
155.00627	211.8
155.08255	140.2
155.10406	108.4
157.09821	95.6
159.11696	437.9
159.35078	42.1
161.03397	46.0
161.0892	40.7
161.10678	49.4
161.1308	1177.0
161.21288	8.3
161.41504	11.3
161.81377	25.5
163.07385	106.3
163.10808	29.6
163.14528	359.2
165.16194	14.0
166.01662	42.0
167.03517	137.0
167.08327	85.9
167.10632	94.0
167.91292	41.0
168.09351	17.1
169.09755	383.9
169.11609	149.0
169.86198	80.8
171.07796	91.1
171.11125	52.7
172.11765	183.2
172.14703	21.0
173.13	241.2
175.11258	84.3
175.14716	1153.3
175.73096	18.2
177.12689	155.9
177.16251	107.6
178.91388	44.0
179.10333	139.6
179.13489	84.9
179.17259	24.4
179.82425	56.4
181.02078	16.0
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183.11115	192.0
185.12953	121.8
187.11049	38.7
187.14592	432.8
187.75919	38.1
189.09016	237.7
189.12843	64.0
189.16017	137.9
189.5495	61.3
191.17274	53.4
193.12027	225.1
193.15398	115.3
193.19148	108.0
193.32181	62.1
193.76193	10.0
194.29732	70.0
195.13693	296.0
195.17882	10.1
196.12189	114.0
197.33458	21.1
198.13518	95.3
199.10832	92.3
199.14444	179.4
201.12061	24.3
201.16249	560.6
201.22391	10.1
203.17618	167.3
205.12025	396.4
205.15784	97.4
205.19461	232.1
205.2491	10.4
207.07515	50.8
207.13387	212.2
207.17111	111.4
208.05424	37.3
209.15324	155.1
209.7437	9.6
211.14946	25.2
213.16045	277.9
214.09447	94.2
214.12607	142.4
214.16286	20.1
215.10693	9.8
215.12973	112.9
215.17801	485.6
216.66066	21.8
217.15553	190.6
217.19322	923.7
217.46573	12.9
217.60268	26.9
217.66353	15.8
219.12955	12.0
219.20169	13.2
220.17903	44.2
221.14946	175.7
221.19435	5.5
223.16875	162.2
224.16725	263.7
224.2234	10.1
224.25377	7.0
225.16144	110.5
227.17667	673.1
227.23541	9.3
229.19284	148.3
231.16805	200.4
231.20915	1377.7
231.28752	13.3
231.3382	12.1
231.41013	79.6
231.45378	94.5
231.60379	18.1
231.83748	25.6
232.21185	101.9
233.11456	28.2
233.15187	108.0
233.22398	396.5
235.16541	40.9
235.20351	93.9
237.18684	126.2
239.12073	19.2
239.1713	145.4
239.22829	7.1
240.88321	89.5
241.15897	254.7
241.19592	633.1
241.25508	27.0
241.82529	23.0
243.18257	67.7
243.20642	64.1
244.21768	137.3
245.15112	141.0
245.18929	539.1
245.22037	415.0
245.27991	11.6
246.14069	114.1
246.17746	8.1
246.22884	117.8
247.16254	117.6
247.23659	201.8
248.06482	41.2
248.17186	87.8
248.21475	22.5
249.1759	49.9
249.25766	132.9
253.18497	45.7
255.1745	121.0
255.205	357.6
255.28091	7.0
256.14233	19.2
257.18591	143.7
257.22617	141.2
259.16449	274.2
259.20303	686.3
259.41888	7.1
260.20013	88.9
261.18188	42.0
261.21857	241.7
263.09641	5.1
263.12469	53.8
263.19742	885.6
263.32693	27.4
263.60995	8.0
264.19772	28.1
265.21533	298.0
265.32352	28.0
265.62546	10.1
269.1835	153.1
271.19995	77.7
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271.29028	5.4
273.18378	149.5
273.22021	878.9
273.27094	65.3
275.19861	107.1
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275.79663	26.2
277.21426	1155.7
277.68835	18.0
277.76367	19.3
278.16956	43.1
278.21924	217.7
279.2272	191.9
280.02985	136.4
281.20663	131.4
281.25208	54.0
281.27173	26.6
283.19751	44.0
283.23929	92.1
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286.18469	90.0
287.20016	106.5
287.22061	48.0
287.26929	362.0
289.21674	69.4
290.05411	65.4
291.198	167.4
291.22745	734.1
292.23117	239.2
295.24149	158.6
297.21582	121.2
297.25555	1502.8
297.32721	11.0
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303.22708	43.2
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311.22351	33.0
311.27118	1347.3
311.46283	44.6
313.25143	341.1
313.80682	6.4
313.87506	77.3
315.26471	1854.7
315.98392	23.0
316.08929	20.9
316.26578	75.2
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321.57193	38.0
322.05359	32.2
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330.53244	6.0
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331.7063	14.6
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333.21436	60.2
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352.202	19.0
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357.4267	14.4
357.48181	20.0
357.95038	101.6
358.14395	127.1
358.27951	173.9
358.34583	10.2
359.17929	36.8
361.30145	94.5
361.33865	12.1
361.84143	55.0
362.73828	47.0
362.99982	99.1
372.93259	26.1
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375.28662	3872.8
375.44153	6.0
375.46561	55.8
375.52975	12.7
375.68414	20.0
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375.97955	16.9
376.04822	27.0
376.07529	48.3
376.29105	66.0
377.04694	19.1
393.05246	130.9
393.1398	28.0
393.20453	203.3
393.22214	146.1
393.29572	197.1
393.36856	139.5
394.25601	71.2
394.28629	185.1
395.44415	22.0
417.56226	23.9
417.86533	17.2
478.32498	78.9
501.63034	45.1
508.02435	125.9
653.01117	12.9
675.52209	58.3
765.54132	34.4
768.84491	40.4
957.29065	23.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H6O
PEPMASS=393.298615
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -42.0119; sirius atomic difference: -2C, -2H, -1O; buddy atomic difference: -2C, -2H, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H6O
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H6O
SCANS=1019
ADDUCT=[M+H]+
EXACTMASS=392.291314501953
FORMULA=N/A
SPLASH=splash10-0561-2359000000-d6570399c1458acf1039
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
43.01724	65.3
43.05435	379.0
43.07672	10.0
43.36506	54.2
45.66833	41.1
55.05432	554.5
55.08095	8.3
57.03296	157.4
57.07022	866.8
67.05424	465.6
67.08144	16.0
67.19118	24.3
69.06956	776.1
69.1002	16.0
71.04768	32.0
71.08567	149.1
73.22003	53.5
76.44282	27.5
79.05401	80.8
81.06994	299.3
81.52656	15.1
83.04741	100.2
83.08505	37.0
85.06463	162.0
85.10139	188.4
85.12172	10.7
86.06902	68.4
93.06841	216.5
93.27964	12.7
95.08212	170.9
96.08855	117.4
97.06318	417.2
97.10162	962.0
97.15787	29.6
97.43221	33.0
98.98351	101.5
99.07697	202.6
99.62063	56.0
101.05881	246.2
105.06876	271.2
105.11237	9.2
107.0865	342.6
109.1013	279.1
109.15907	7.3
111.0758	5.2
111.11525	211.3
111.14066	15.1
111.16927	7.0
112.04778	76.0
113.09647	102.5
115.07497	95.0
119.08447	186.5
120.82255	43.6
121.09995	259.1
122.37199	24.0
122.65297	37.0
123.08099	57.2
123.11559	46.0
124.08388	120.0
125.08869	33.9
127.11136	37.0
130.03206	17.2
131.09129	52.0
131.24431	52.0
133.064	138.9
133.10027	500.0
135.11603	60.7
135.47701	13.3
139.0721	49.3
139.10709	113.3
143.08853	115.4
145.09956	430.2
145.14896	12.1
147.1152	224.0
147.35541	32.0
149.1321	699.2
149.77489	58.6
150.40633	19.1
151.11053	124.8
151.14703	147.4
153.04718	48.4
153.08934	130.1
153.13962	5.1
155.00534	220.3
157.09955	247.4
159.11499	278.6
161.09537	255.8
161.13339	420.4
161.89011	13.8
163.11084	183.3
163.14664	489.0
163.18988	16.8
164.87239	56.4
165.15817	34.9
166.0629	102.1
171.11516	51.1
171.54701	14.0
173.09312	250.9
173.13373	530.2
173.1909	7.2
175.11005	226.8
175.14803	735.8
176.11433	94.4
177.08852	32.0
177.15991	63.9
179.10477	272.4
181.12328	28.1
181.16183	11.0
183.11871	214.4
183.17465	55.0
185.09842	91.5
185.1263	167.8
187.14459	581.6
189.12323	220.7
189.16368	191.5
189.65366	27.1
189.67462	50.9
190.74893	22.6
191.12854	12.1
191.17937	241.0
191.81468	64.6
192.03346	11.0
193.11926	39.3
195.13351	287.6
196.1371	40.5
196.94221	23.6
199.11205	57.3
199.14514	185.2
201.16043	355.5
202.87126	54.4
203.14365	39.3
203.18007	107.9
205.1216	205.4
205.19199	450.0
205.29207	10.9
206.15932	117.7
207.13675	199.1
207.1754	123.7
209.12976	65.0
209.19043	27.4
211.14627	158.0
213.16106	120.3
215.1806	95.8
217.12114	159.2
217.15738	324.0
217.19386	526.7
217.25563	13.7
218.1955	39.2
219.13904	39.9
219.21141	91.6
221.15187	189.8
221.22397	44.1
223.02191	11.0
223.14677	74.4
224.62433	23.0
225.16145	32.2
227.17947	731.4
227.2536	5.0
229.19693	173.5
229.52924	27.2
231.08084	22.1
231.13649	169.9
231.17288	125.9
231.20982	2034.8
232.03334	12.4
232.2101	86.5
233.19196	48.5
233.2229	119.0
233.84853	30.2
235.16783	250.8
237.16125	163.7
238.18137	43.0
239.17596	241.1
240.09221	213.2
240.15472	14.0
241.15179	87.5
241.19383	249.5
241.23944	6.0
243.1716	82.0
243.20728	48.6
245.10693	49.8
245.15178	160.2
245.19009	254.3
245.22057	213.0
245.25633	8.1
245.29652	15.4
247.16768	70.3
247.20026	109.3
247.23335	23.5
249.13625	22.7
249.98103	38.1
251.20294	60.1
251.72691	19.0
253.06944	37.2
255.10971	127.4
255.18008	56.9
255.20525	187.4
255.25365	6.2
257.18802	227.8
259.15836	43.2
259.20413	526.4
259.2648	8.1
260.20422	45.7
261.18533	88.6
261.24268	102.6
261.47504	5.0
263.12512	132.3
263.19992	434.2
263.28891	9.1
263.39331	5.6
265.18991	76.3
265.21585	218.5
267.7258	22.8
269.18979	227.7
269.25287	20.6
271.20108	114.6
271.23752	92.9
273.18906	192.6
273.22244	537.8
273.28598	19.2
273.4892	22.1
275.19702	42.0
276.21252	79.4
277.21683	918.5
277.29361	14.0
278.21228	83.4
279.23132	190.7
279.31238	25.4
281.22537	128.5
281.2934	9.1
281.64224	98.9
282.25095	14.0
283.2074	211.9
283.24127	60.3
285.25848	50.3
287.05615	5.0
287.19855	249.0
287.23019	120.2
287.27383	195.1
288.20135	223.5
288.2525	5.0
291.11807	71.0
291.18451	107.6
291.23123	582.4
291.33777	17.0
292.22882	24.0
295.24033	717.3
295.30438	12.0
295.36771	46.2
297.25745	1599.9
297.3468	15.0
297.74182	31.9
297.96982	13.1
301.21588	211.9
301.2937	107.2
303.22388	56.7
304.15094	99.0
304.22015	5.3
311.24265	33.0
311.27252	598.4
313.254	707.1
314.13333	35.8
314.98428	19.1
315.267	1852.0
315.54587	21.0
315.58353	44.3
315.74359	33.7
316.27539	76.0
317.23456	44.0
321.25693	74.9
322.23056	24.1
325.21082	1136.2
325.29428	7.2
325.62024	22.0
325.78326	19.0
326.18524	17.2
326.21182	101.4
329.28336	1388.3
329.35748	13.5
330.27402	11.1
330.98615	30.8
331.26154	1049.2
331.93192	53.0
332.26221	94.2
333.27789	6312.6
333.48001	7.3
333.54477	8.4
333.58777	15.6
334.02078	41.5
334.17386	96.6
334.28333	279.2
334.98004	25.3
339.26675	1562.1
339.34131	29.0
340.17459	31.0
340.26923	65.5
345.29013	21.0
347.29218	2709.7
347.68143	18.4
348.2934	223.0
349.30841	76.8
350.09616	73.0
355.44061	42.4
357.27771	5115.4
357.37878	52.6
357.63095	39.2
357.66879	38.6
357.88651	71.0
358.01556	32.0
358.06967	23.7
358.27231	163.6
358.44345	13.6
358.509	19.1
358.69998	11.0
361.13889	10.7
361.2662	35.9
375.28751	4072.9
375.92758	14.0
376.17709	22.1
376.29214	155.0
393.19876	151.0
393.22522	182.5
393.29651	721.3
393.595	31.2
393.83527	30.1
393.86313	26.1
394.01593	17.1
394.18497	65.4
462.20251	83.5
470.33679	59.4
487.31039	44.6
487.57114	22.4
514.14978	35.8
847.90063	60.5
855.56567	19.8
934.74457	11.1
1196.91858	14.3
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H6P
PEPMASS=393.298615
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -42.0119; sirius atomic difference: -2C, -2H, -1O; buddy atomic difference: -2C, -2H, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H6P
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H6P
SCANS=1020
ADDUCT=[M+H]+
EXACTMASS=392.291314501953
FORMULA=N/A
SPLASH=splash10-053s-1369000000-b72f3acd350fa238ed94
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
43.01855	180.7
43.05583	334.9
43.08635	10.8
55.05421	243.1
57.03453	14.3
57.06966	201.8
57.13135	45.3
60.88959	29.1
67.05365	445.4
67.07687	51.2
67.09412	10.0
69.06927	392.2
71.04813	123.1
71.08589	679.3
71.12152	128.3
73.06393	50.6
79.0525	74.3
81.06913	455.0
82.07217	170.9
82.10391	12.6
83.08525	278.5
85.06258	120.7
87.04093	101.6
89.1412	41.7
91.05287	179.5
91.09872	12.1
91.77721	23.0
93.07034	245.0
95.08427	714.9
97.06359	244.3
97.10011	254.0
99.07762	142.7
99.12536	6.3
99.68518	60.4
105.06657	125.4
105.24531	39.6
106.29205	6.0
107.04745	102.4
109.09961	571.4
111.07897	229.2
111.11707	144.5
111.16524	5.0
111.22031	19.0
111.27195	49.1
117.06406	19.1
119.08252	129.6
121.09966	147.0
123.07735	179.2
123.11655	414.8
126.01978	481.1
127.07244	32.6
127.10954	8.4
129.06828	143.9
131.08536	410.0
131.97076	79.3
133.09851	354.8
133.14035	8.3
135.07838	218.9
135.1144	390.2
135.40649	21.8
137.05891	90.8
137.12979	267.3
137.16573	13.0
139.07059	82.1
141.34734	29.6
143.08505	69.0
145.10127	235.6
145.1347	11.0
147.11638	152.8
149.09167	92.4
149.12881	116.6
151.0762	198.5
151.11227	44.3
151.14548	39.0
151.25591	22.7
151.46982	23.0
151.52545	12.0
153.12251	81.0
153.78972	11.2
155.01027	134.2
157.09822	31.6
157.13693	64.1
159.11847	202.0
161.0938	102.0
161.13251	584.0
162.90318	116.5
163.11168	136.0
163.14534	31.8
163.51271	23.0
165.16472	189.7
167.10594	56.6
167.13783	287.2
167.18393	13.0
171.11055	126.1
173.08986	67.3
173.13225	219.9
173.17905	6.2
173.99664	33.3
175.14694	752.7
177.12599	63.4
177.16409	272.5
179.14334	132.4
179.17648	45.6
181.12039	86.3
181.16019	77.3
184.07632	28.1
185.09261	199.6
185.12985	174.7
187.14609	211.6
189.125	105.5
189.16342	533.1
189.22015	46.2
195.13139	26.3
197.09143	15.5
197.13049	31.1
199.09305	95.0
199.14557	214.2
199.20773	5.3
201.11636	120.0
201.16158	264.0
201.19795	11.1
201.22661	57.5
201.34778	12.0
201.56999	27.0
202.1628	8.0
203.10495	44.3
203.17749	68.3
203.73456	47.4
205.15822	67.1
207.13762	187.0
207.16832	32.8
207.20737	93.1
209.15428	97.2
209.18195	27.8
211.17133	68.4
213.16081	282.3
214.34247	63.8
215.1767	83.1
216.17181	87.3
217.12003	46.6
217.15742	241.3
217.19252	220.2
218.15582	32.9
219.13821	112.1
219.20512	93.2
220.30847	24.2
221.14853	492.1
224.37903	9.2
227.17603	369.6
227.61751	76.2
229.19676	608.8
229.25511	9.1
229.37814	47.3
230.19235	167.7
231.17133	604.6
231.20932	1606.2
231.27603	8.1
231.69402	12.0
232.21217	73.5
232.23955	14.1
232.54367	48.0
233.18922	92.0
233.22641	208.8
233.59291	28.0
234.22667	37.3
235.16887	126.0
235.54225	23.2
237.15813	150.0
237.17734	222.4
237.43541	20.1
237.62267	50.0
237.65103	9.8
239.17589	124.7
241.19397	388.9
241.56287	17.3
242.19395	230.7
242.22932	25.6
242.25876	12.0
243.17238	399.0
243.25519	8.8
245.15199	171.3
245.18532	163.7
245.22354	181.0
245.62346	24.2
245.88837	30.2
246.23259	135.8
247.20511	140.2
249.18027	240.0
251.18117	40.6
253.17444	52.4
255.17406	139.8
255.20656	150.3
255.99147	15.0
256.21085	30.6
257.1857	14.1
258.83929	87.3
258.87195	13.2
259.1647	166.6
259.20129	302.2
259.53821	16.0
259.8801	24.7
260.17297	103.4
261.17831	133.8
261.21487	117.7
262.73587	35.0
263.20029	197.9
265.20837	229.3
265.26715	14.0
267.19635	19.4
269.22784	140.4
270.21771	45.6
270.73895	22.1
271.20837	69.6
273.21716	353.0
273.25735	121.0
274.18793	27.1
275.19843	242.5
276.2016	13.1
277.17261	40.3
277.21579	940.6
277.59814	34.2
278.09442	18.1
278.14096	26.6
279.2326	238.2
280.06577	23.0
280.20822	11.4
281.21722	59.0
283.20728	229.9
284.31674	22.2
284.35724	33.1
285.2518	92.6
287.20547	169.4
287.27155	941.0
287.85516	20.7
288.19461	94.0
291.19461	277.1
291.23059	702.4
291.28415	13.0
291.67358	14.3
292.08569	17.0
292.40939	36.8
293.24823	96.0
294.13379	39.0
295.23883	465.1
296.24478	163.8
297.25668	1505.3
297.32138	14.2
297.64114	57.4
297.71716	20.1
297.86118	28.0
298.25845	67.1
301.21356	24.1
301.28809	108.3
302.21039	18.0
302.72452	52.6
305.21365	268.9
305.90314	34.1
311.2728	475.3
311.82565	59.0
312.27176	106.0
313.25403	667.2
313.28445	173.1
313.4425	34.2
313.70721	22.0
314.25488	180.0
315.26715	1369.5
315.33389	52.6
315.86551	38.2
316.12128	47.8
316.27335	69.0
320.23904	22.1
321.25714	300.9
325.21176	326.8
325.35608	34.7
326.21112	33.2
327.87848	33.6
329.28113	1017.0
329.35724	11.1
329.52255	38.6
330.14014	24.2
330.28378	131.5
331.26285	1196.0
331.37369	7.2
331.59528	16.0
331.78409	14.6
333.06015	17.1
333.17288	84.8
333.27673	6139.7
333.45993	9.3
333.60568	32.2
333.82852	15.0
333.9429	17.0
334.14706	8.2
334.28073	668.0
334.4519	18.9
335.15973	79.7
339.26633	1876.4
339.74545	25.6
340.26523	156.5
341.98849	30.6
346.63229	93.3
347.29352	3256.3
347.48645	33.0
347.54477	22.0
347.62683	11.4
347.64893	8.3
349.3103	258.1
352.00665	37.5
355.26678	81.5
355.30832	8.1
356.26764	87.0
357.16653	37.2
357.23892	76.4
357.27798	4544.8
357.60733	19.0
357.71881	27.0
357.90326	56.9
358.27951	254.6
359.06183	23.0
359.99817	6.0
361.15073	58.9
362.61911	7.5
363.00299	136.0
375.28729	1879.7
375.36752	20.4
375.53275	14.5
375.69644	6.3
375.75729	6.1
375.96082	21.1
376.00143	62.0
376.29947	204.0
393.29825	603.8
394.31891	43.4
423.03363	16.2
478.32349	64.0
665.77533	29.1
1079.89941	10.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H6Q
PEPMASS=393.298729
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=29.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -42.0118; sirius atomic difference: -7C, -2H, 2N, 1O; buddy atomic difference: -2C, -2H, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H6Q
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H6Q
SCANS=1021
ADDUCT=[M+H]+
EXACTMASS=392.29142868
FORMULA=N/A
SPLASH=splash10-0a7j-0139000000-29cc5f1a1bde8b7b5031
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
81.06834	41.0
93.0704	37.0
94.79566	17.0
95.08293	38.0
107.13005	46.0
119.08403	25.0
123.11966	25.0
125.01717	28.0
127.07558	43.0
151.11411	30.0
157.09976	28.0
159.11923	43.0
179.09302	49.0
187.14661	27.0
189.16498	29.0
195.14223	38.0
199.14038	36.0
212.981	20.0
213.12065	37.0
217.16026	31.0
217.19041	24.0
225.16522	32.0
227.17813	84.0
229.19128	20.0
231.21274	43.0
233.15092	32.0
247.2039	27.0
248.24466	42.0
253.1935	25.0
257.23102	36.0
259.23456	34.0
261.18112	17.0
265.22012	53.0
269.17123	20.0
273.21469	26.0
274.23993	21.0
276.24091	28.0
277.2182	73.0
278.21841	16.0
287.26562	50.0
291.23517	36.0
292.69031	33.0
295.2319	19.0
296.23999	29.0
297.25043	59.0
304.2261	31.0
306.16879	34.0
311.271	32.0
312.0386	21.0
315.22647	30.0
315.26581	85.0
321.28668	39.0
329.28595	128.0
331.2735	21.0
333.27823	255.0
334.27499	77.0
339.26456	29.0
340.27518	37.0
341.27817	22.0
347.20782	27.0
347.26239	31.0
347.29379	208.0
349.30167	25.0
357.27774	254.0
358.2532	23.0
358.28333	112.0
359.29242	17.0
360.28247	23.0
375.28827	152.0
376.30289	49.0
377.29785	25.0
379.32462	30.0
386.26746	16.0
391.20633	28.0
391.27658	26.0
392.31848	63.0
392.3559	28.0
393.14291	31.0
393.28876	151.0
394.13687	21.0
394.30222	38.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H6R
PEPMASS=393.298787
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=29.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -42.0117; sirius atomic difference: -2C, -2H, -1O; buddy atomic difference: -2C, -2H, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H6R
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H6R
SCANS=1022
ADDUCT=[M+H]+
EXACTMASS=392.29148655
FORMULA=N/A
SPLASH=splash10-0a4j-0349000000-345d60094b63591a75c2
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
119.07869	35.0
125.12556	36.0
132.10289	42.0
135.1162	22.0
143.07858	29.0
150.29489	36.0
155.01003	24.0
157.09866	62.0
163.12001	47.0
163.34053	32.0
165.08884	26.0
165.12827	63.0
166.02449	38.0
167.10698	22.0
173.1339	33.0
175.14476	93.0
181.11694	32.0
187.14844	33.0
189.16304	43.0
191.18124	38.0
198.12035	38.0
201.04794	31.0
201.16025	49.0
203.15067	28.0
205.16081	25.0
206.1306	33.0
213.1566	32.0
217.11362	28.0
217.19958	24.0
231.17778	33.0
231.20947	66.0
232.18059	54.0
233.22905	35.0
235.06097	24.0
241.19423	33.0
243.21461	29.0
245.1785	20.0
245.22383	35.0
257.15622	19.0
257.30573	27.0
259.1958	27.0
263.19843	41.0
265.20981	94.0
266.22522	39.0
271.2009	31.0
273.1922	29.0
273.21768	38.0
273.26117	31.0
278.22137	32.0
279.237	37.0
281.22589	37.0
297.25778	42.0
298.2547	57.0
305.2135	28.0
311.27563	71.0
313.6951	26.0
315.08832	32.0
315.26633	113.0
329.2832	42.0
331.25961	48.0
333.28146	205.0
334.28375	31.0
335.28625	54.0
339.27148	35.0
345.28128	171.0
347.29526	134.0
348.30481	60.0
349.31158	44.0
351.14972	30.0
352.18661	18.0
352.35913	17.0
352.62888	17.0
355.26663	32.0
357.27859	423.0
358.28171	112.0
375.28699	104.0
375.32825	29.0
377.30685	34.0
391.27609	21.0
391.32889	56.0
393.29956	98.0
393.39844	30.0
394.30096	94.0
395.30179	43.0
395.33585	34.0
567.19928	18.0
1290.02051	18.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H6S
PEPMASS=393.298714
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -42.0118; sirius atomic difference: -2C, -2H, -1O; buddy atomic difference: -2C, -2H, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H6S
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H6S
SCANS=1023
ADDUCT=[M+H]+
EXACTMASS=392.29141417
FORMULA=N/A
SPLASH=splash10-06si-3649000000-2e25415747dc3e7c0e6c
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
80.9465	79.0
83.08064	82.0
93.06783	99.0
95.086	98.0
97.10014	85.0
109.10052	102.0
131.08469	89.0
133.09821	112.0
157.09863	80.0
161.13377	215.0
162.13829	81.0
175.1472	115.0
217.19527	79.0
219.13374	79.0
231.20912	101.0
245.22658	88.0
255.21352	132.0
303.1821	110.0
315.26483	105.0
329.28076	82.0
333.27359	246.0
347.29688	126.0
357.27859	115.0
375.28751	95.0
391.19885	87.0
393.2113	99.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H6T
PEPMASS=393.298701
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -42.0118; sirius atomic difference: -7C, -2H, 2N, 1O; buddy atomic difference: -2C, -2H, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H6T
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H6T
SCANS=1024
ADDUCT=[M+H]+
EXACTMASS=392.291400968424
FORMULA=N/A
SPLASH=splash10-05q9-2698000000-17e3483d59486893ca6c
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
45.03413	122.9
45.05569	5.6
57.06853	79.0
67.25088	36.5
69.06795	28.0
79.05225	48.0
85.09788	170.4
88.98031	41.3
90.97627	169.0
91.0535	156.9
95.04423	57.2
95.08373	162.4
95.52254	53.0
99.07633	85.2
109.06309	35.1
111.08173	29.6
119.08311	36.6
121.10046	192.9
125.09216	112.9
131.08702	147.8
131.38751	18.1
135.07991	116.6
135.11732	48.5
145.24019	15.4
147.08072	156.3
149.13034	72.2
151.10753	235.9
151.1424	153.8
151.17857	15.5
153.12444	45.0
157.10469	22.8
161.09547	103.7
161.13066	144.0
165.12251	168.1
166.08504	210.7
167.13641	46.5
169.38998	54.6
171.1145	35.6
173.13269	87.9
175.14737	60.0
181.10104	48.7
183.11731	31.6
187.14998	95.7
189.13101	22.9
192.14468	74.5
201.16524	53.0
203.10059	162.7
203.14299	11.0
211.15057	28.1
211.4339	5.2
217.18648	13.2
227.17842	213.8
231.17311	159.7
231.20451	244.1
232.21481	192.7
237.17755	90.4
241.15411	170.7
241.19333	111.5
245.18893	74.3
245.22296	140.0
245.59706	152.3
246.18466	30.0
249.14413	15.1
251.13184	53.8
252.04967	172.2
255.17027	111.0
256.90094	53.0
259.16647	130.7
259.20215	33.0
259.79364	74.4
263.20053	257.5
263.26025	19.3
263.31665	5.0
264.20825	153.6
264.24857	19.0
273.18106	109.1
273.22519	184.8
273.2836	11.2
273.97507	27.6
275.19022	31.5
279.22998	77.1
283.20343	39.0
287.85385	97.3
290.23981	27.0
291.18674	118.5
291.24231	13.1
295.23898	77.3
297.25854	83.0
309.23422	24.0
311.15942	63.8
313.66422	9.4
315.26624	346.6
315.42877	28.7
320.29498	30.5
321.25906	90.0
321.28165	58.7
321.32895	12.0
324.8959	117.4
325.03137	184.0
325.11127	6.2
329.28516	61.1
329.61685	51.4
329.87631	9.2
332.25494	66.1
333.27661	697.2
334.25592	31.4
339.26492	68.1
339.51373	22.1
339.89838	16.6
347.29144	74.3
347.64197	20.5
348.88846	82.1
356.815	63.9
357.27771	504.1
357.36371	12.0
358.27423	71.2
363.00653	59.2
374.87589	27.3
375.28769	377.0
375.32715	101.2
375.96036	23.3
376.27771	9.2
393.18976	127.8
393.28842	104.8
394.17978	30.4
394.28436	123.4
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H6U
PEPMASS=393.298701
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -42.0118; sirius atomic difference: -2C, -2H, -1O; buddy atomic difference: -2C, -2H, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H6U
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H6U
SCANS=1025
ADDUCT=[M+H]+
EXACTMASS=392.291400968424
FORMULA=N/A
SPLASH=splash10-001j-2579000000-2fd88a550f80e4b6c60f
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
43.05441	90.2
57.06915	123.3
58.08466	22.4
69.06976	114.8
83.08549	79.0
86.74602	53.3
88.97705	35.2
90.97562	142.0
91.1718	16.1
95.08549	320.9
95.12241	9.1
95.40823	36.9
97.06553	47.3
100.11187	204.0
116.86478	13.1
117.0628	145.1
119.08476	71.6
121.10619	15.1
125.09602	96.7
131.08096	56.1
133.06404	155.2
133.08711	36.0
135.11456	117.2
143.10611	213.0
145.0979	76.8
147.11105	98.0
149.13118	161.5
151.14568	90.8
154.0919	23.1
155.14032	162.9
161.09499	123.7
162.13437	149.2
163.14395	25.8
167.06938	31.9
175.14333	119.9
176.10863	22.2
176.21658	68.6
181.11954	104.6
189.16327	98.2
193.11673	88.8
195.12975	45.0
201.1198	109.6
201.15889	57.5
213.15396	130.5
215.179	122.1
217.12683	10.3
217.19446	87.5
219.21254	129.7
227.18102	63.6
227.66357	111.0
231.17084	262.0
231.2029	18.2
233.14699	52.6
233.18941	54.2
239.17554	83.2
241.44446	13.0
245.19006	40.1
245.22353	200.6
245.28265	11.8
247.92839	85.0
255.20355	29.1
256.90009	17.4
259.16895	16.0
259.19669	80.0
259.66321	34.7
260.20551	40.0
261.22433	77.8
263.16046	123.3
263.19672	348.5
274.21768	18.9
277.21051	27.8
278.21683	21.1
287.27307	41.1
288.20709	170.4
288.23972	33.5
289.80356	139.7
289.85547	10.0
291.22974	81.6
292.22647	143.2
294.50522	20.5
295.23471	137.1
296.2442	56.4
297.25391	72.1
297.28848	5.4
302.81891	107.9
305.20822	99.4
311.24139	96.8
311.26865	65.6
313.24649	46.7
315.02185	156.0
315.07584	8.3
315.27057	50.3
316.18222	40.1
316.7941	35.1
316.91879	34.5
321.24802	93.1
329.28427	133.7
331.25818	43.7
333.27597	953.6
334.2807	46.2
339.26837	247.8
340.27756	69.2
347.29144	695.0
347.36188	7.3
357.27725	335.4
357.48145	9.3
357.64056	21.9
358.27869	48.0
365.36282	16.3
375.29294	441.0
393.20258	168.1
393.23373	129.7
393.26004	63.6
393.75912	12.1
394.19211	31.3
403.08243	125.6
403.13715	7.1
506.33044	35.8
888.82819	27.2
909.60602	8.5
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H6V
PEPMASS=393.298701
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -42.0118; sirius atomic difference: -2C, -2H, -1O; buddy atomic difference: -2C, -2H, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H6V
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H6V
SCANS=1026
ADDUCT=[M+H]+
EXACTMASS=392.291400968424
FORMULA=N/A
SPLASH=splash10-069s-0479000000-3e0d0b32985707185037
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
43.05557	139.7
57.06895	106.7
83.7986	42.1
88.97577	97.1
91.05582	23.4
91.97932	62.8
95.08136	19.2
107.08254	68.8
109.09675	14.9
111.1147	42.2
117.01974	17.1
129.0551	255.5
129.09122	127.9
133.09711	140.6
135.0117	101.0
135.11012	61.6
135.99547	42.1
139.07451	35.3
147.11073	58.4
150.09496	56.2
150.84204	38.2
153.088	69.6
153.11371	5.0
159.11426	99.6
161.09468	98.0
161.13141	113.9
161.27055	26.1
173.21329	7.0
176.91823	99.6
177.05162	85.1
179.1037	206.0
179.14455	174.0
189.16707	53.0
190.85324	208.4
193.11951	44.8
199.11014	163.8
201.15556	39.1
203.17712	377.8
205.15118	62.5
205.19583	71.6
213.38028	16.4
217.70461	9.0
219.21297	498.8
220.93993	34.7
221.15248	41.4
227.17981	98.0
231.21318	51.3
232.47766	13.7
233.15219	42.0
235.23862	35.6
241.16272	10.6
245.18764	31.4
247.20146	134.3
247.23715	12.9
248.86577	8.0
255.20847	232.1
257.18515	35.1
257.9389	84.0
258.83298	35.9
259.16714	24.8
259.20541	89.1
259.79617	21.0
261.17722	30.0
261.89816	38.9
263.1955	222.6
265.04074	35.3
265.20499	92.0
269.08963	30.0
269.19144	97.7
269.22455	30.7
269.25259	5.0
273.03491	94.4
273.16272	113.5
273.21655	179.1
277.21136	273.4
283.23517	164.8
283.28391	11.4
284.78284	69.8
287.19962	153.2
287.23572	114.6
287.2692	126.4
287.30832	5.1
291.22681	181.3
291.27817	6.0
295.23239	37.8
297.10617	103.5
297.25754	385.5
297.31677	6.2
300.14728	69.5
302.80304	59.0
313.254	89.8
315.2662	412.3
315.32944	11.0
316.96573	150.4
318.87347	114.6
319.81049	70.6
321.2356	78.0
328.81674	96.6
329.28131	311.5
329.8598	93.5
331.0845	61.0
331.26401	278.0
331.30527	187.0
333.27698	444.4
333.34009	15.1
333.65735	12.5
339.26611	148.0
343.88351	36.9
347.29221	502.9
347.3667	10.9
348.28857	51.7
357.27707	650.6
357.35394	75.2
357.43723	121.7
358.27649	100.2
359.73505	97.0
363.0108	158.4
363.07968	9.0
364.00912	25.4
373.23969	37.8
374.91211	33.9
375.13281	75.0
375.25385	52.6
375.28864	438.0
393.23431	63.0
393.27124	167.4
422.302	31.7
967.65448	44.6
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H6W
PEPMASS=393.298743
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=29.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -42.0118; sirius atomic difference: -2C, -2H, -1O; buddy atomic difference: -2C, -2H, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H6W
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H6W
SCANS=1027
ADDUCT=[M+H]+
EXACTMASS=392.29144277
FORMULA=N/A
SPLASH=splash10-0k92-0239000000-f184d03ecdcfe82aeefe
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
80.95044	26.0
138.90656	28.0
140.07521	34.0
149.12997	36.0
156.97723	24.0
165.16327	31.0
171.11577	16.0
173.13211	27.0
189.12637	24.0
203.17978	23.0
206.13605	23.0
207.10046	24.0
209.06956	32.0
215.17836	53.0
231.17509	18.0
231.20789	23.0
233.15285	24.0
242.18102	39.0
272.09543	28.0
312.27942	32.0
325.13501	19.0
329.28394	17.0
331.26349	32.0
335.14261	29.0
339.26517	22.0
347.29742	120.0
349.99533	21.0
351.41156	39.0
353.28363	48.0
355.2742	53.0
359.26859	44.0
359.78586	37.0
364.17828	31.0
373.30884	29.0
375.28754	38.0
391.23669	28.0
391.27258	24.0
391.35559	31.0
393.18045	22.0
393.29242	22.0
429.2941	25.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H6X
PEPMASS=393.298866
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -42.0116; sirius atomic difference: -2C, -2H, -1O; buddy atomic difference: -2C, -2H, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H6X
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H6X
SCANS=1028
ADDUCT=[M+H]+
EXACTMASS=392.291565744901
FORMULA=N/A
SPLASH=splash10-05fr-1912000000-c78ef60054669725ed1e
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
77.03905	2634.5
79.05481	26922.8
81.07046	102097.5
83.04977	23838.7
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85.02883	10198.9
85.06534	45973.0
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87.04443	2087.9
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93.07036	67735.8
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96.08931	2702.9
97.06521	101744.6
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101.0601	30469.4
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107.04958	5667.1
107.08585	147772.7
108.08929	2688.8
109.06509	79526.9
109.10147	284036.2
110.10493	5494.9
111.04417	14886.8
111.08073	71436.1
111.11725	30231.5
112.08405	3750.8
113.05999	42172.0
113.09621	16217.4
115.07548	29424.1
117.05486	4322.3
117.0703	6350.4
119.08567	116580.0
120.08895	3015.0
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122.10469	4790.9
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123.11694	156953.6
124.08379	8180.3
125.05984	22462.5
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127.07552	18878.2
127.11176	22210.0
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129.07011	3774.0
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187.11215	18019.7
187.14784	42909.8
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201.16412	18131.5
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219.17435	10759.1
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221.11552	5610.6
221.13417	5383.4
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237.1855	7678.4
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243.13791	7151.9
243.17523	4333.8
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245.19072	3540.8
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247.1301	4313.5
247.16939	5749.1
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249.14697	4871.0
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251.12424	3850.0
251.16335	3125.7
251.20132	13036.3
253.19728	2804.5
255.15804	4717.7
257.15466	2958.1
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259.16974	7772.7
259.2059	4410.5
261.18515	8894.7
263.16284	4111.4
263.20093	9589.8
265.17966	4477.6
269.15323	3872.7
271.17065	2511.1
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273.22028	2481.4
275.20132	7047.8
277.17947	7607.1
277.21674	8849.9
279.19528	8093.5
279.23279	2807.4
281.18936	4177.4
283.17032	3108.0
287.23636	4046.9
289.21741	3444.3
289.24905	4844.2
291.22906	3252.7
297.22086	4451.2
299.19949	6895.4
299.23602	5689.2
303.05844	4015.7
303.23221	3908.5
305.17804	2892.1
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315.15817	2542.6
315.22998	8701.1
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316.19867	6870.2
317.21021	12420.4
317.24765	11162.7
319.22449	13384.2
319.26132	3649.1
325.18222	3394.4
329.24628	6423.0
329.28293	12080.1
331.26254	3887.0
331.29666	90882.3
333.24084	24102.4
333.2789	15912.5
335.2197	15929.2
335.25635	54634.6
339.22946	6199.5
339.26782	8961.7
343.22653	4133.6
347.25781	11225.7
347.29431	15504.3
357.20319	10294.9
357.24112	25318.3
357.27893	32018.8
357.31546	3440.8
361.23529	7205.3
361.27399	6272.7
375.25067	27415.1
375.28909	48902.5
375.32721	9423.4
376.25647	3675.8
393.20908	175704.0
393.25827	94371.2
393.29794	219170.6
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H6Y
PEPMASS=393.298879
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=29.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -42.0116; sirius atomic difference: -2C, -2H, -1O; buddy atomic difference: -2C, -2H, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H6Y
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H6Y
SCANS=1029
ADDUCT=[M+H]+
EXACTMASS=392.2915786
FORMULA=N/A
SPLASH=splash10-056v-0239000000-deee044f7d137534c116
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
83.08424	41.0
97.06308	25.0
117.0882	31.0
121.10393	29.0
123.07938	30.0
123.12208	38.0
127.95049	18.0
139.07469	39.0
157.06387	38.0
172.11734	25.0
176.17609	31.0
187.10887	33.0
190.13174	53.0
206.98935	25.0
209.12761	33.0
211.21898	41.0
229.15729	48.0
231.20525	27.0
235.19386	37.0
246.2308	26.0
249.18134	33.0
259.20474	48.0
263.19922	33.0
263.27737	24.0
277.18402	24.0
287.2757	27.0
291.23227	18.0
295.24033	24.0
297.2561	23.0
313.24695	20.0
313.2843	27.0
315.22446	33.0
315.26877	28.0
329.2901	34.0
331.26157	31.0
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333.27612	43.0
334.26556	25.0
336.49496	32.0
339.26068	34.0
345.27957	50.0
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354.29114	20.0
355.26727	21.0
357.21826	31.0
357.27267	145.0
358.32278	45.0
360.85852	24.0
361.32648	30.0
365.17041	30.0
374.25986	18.0
375.25784	25.0
375.29361	140.0
376.29446	35.0
377.30219	55.0
391.26196	63.0
391.31561	49.0
391.36206	52.0
392.13568	16.0
392.29654	29.0
393.19501	20.0
393.29761	31.0
393.34082	31.0
394.33478	34.0
395.16757	17.0
411.33582	24.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H6Z
PEPMASS=393.298845
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -42.0117; buddy atomic difference: -2C, -2H, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H6Z
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H6Z
SCANS=1030
ADDUCT=[M+H]+
EXACTMASS=392.29154548
FORMULA=N/A
SPLASH=splash10-0006-0529000000-be618b23addf88554979
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
49.9194	280.0
54.32877	92.0
60.44201	112.0
75.52414	236.0
75.76965	252.0
77.19695	100.0
83.04834	228.0
87.47346	176.0
102.08566	304.0
105.06969	212.0
107.08842	352.0
109.06821	220.0
109.10225	192.0
111.04582	276.0
119.08509	452.0
121.06952	344.0
123.07915	192.0
125.05789	188.0
131.08278	248.0
131.94221	188.0
133.11848	180.0
135.07932	164.0
135.11673	188.0
136.93439	232.0
137.06097	432.0
137.09262	264.0
138.06726	152.0
138.10229	168.0
139.07112	156.0
142.00269	216.0
143.08731	216.0
146.99915	160.0
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148.08813	128.0
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152.08464	376.0
153.08875	164.0
153.1281	200.0
157.09918	352.0
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161.13765	96.0
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165.09267	640.0
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166.08418	200.0
172.04433	236.0
175.07695	244.0
179.11079	176.0
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183.1105	172.0
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194.13123	756.0
199.10347	132.0
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205.10579	200.0
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206.96046	284.0
207.14067	156.0
207.19218	172.0
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352.13278	212.0
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375.18192	228.0
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375.83292	124.0
376.29556	460.0
376.34564	112.0
377.30875	372.0
378.33044	208.0
378.51221	168.0
390.8085	296.0
390.86719	176.0
391.20157	144.0
391.48865	164.0
392.20483	160.0
392.64194	136.0
393.03198	240.0
393.10687	232.0
393.29947	7804.0
393.56027	300.0
394.05338	248.0
394.30188	2500.0
394.34857	164.0
395.18274	92.0
395.24057	120.0
395.30075	340.0
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396.29886	140.0
396.46414	172.0
396.52747	156.0
396.67395	96.0
396.74756	68.0
396.9155	152.0
397.18881	112.0
397.6723	148.0
534.70587	180.0
570.75269	100.0
572.61108	124.0
707.56531	100.0
785.15594	144.0
1430.38025	92.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H70
PEPMASS=393.29896
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -42.0115; sirius atomic difference: -2C, -2H, -1O; buddy atomic difference: -2C, -2H, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H70
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H70
SCANS=1031
ADDUCT=[M+H]+
EXACTMASS=392.291659867016
FORMULA=N/A
SPLASH=splash10-0561-2879000000-5cb3aa1e21abcc01f684
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=N/A
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
69.07082	26.0
91.06098	26.0
95.0848	13.0
107.08542	13.0
109.10614	13.0
133.10168	13.0
137.13242	13.0
147.11829	26.0
149.02098	26.0
150.02621	26.0
161.13103	13.0
175.1468	13.0
184.0755	40.0
189.15987	13.0
205.1946	13.0
213.1636	13.0
217.19568	13.0
231.20575	13.0
236.23497	26.0
255.21135	13.0
259.20737	13.0
262.25677	26.0
277.20663	13.0
297.26212	26.0
315.26575	13.0
329.28241	13.0
333.2879	40.0
339.26868	13.0
347.29507	26.0
357.27914	53.0
375.28458	40.0
393.20587	13.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H71
PEPMASS=393.298909
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=33.33
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -42.0116; sirius atomic difference: -2C, -2H, -1O; buddy atomic difference: -2C, -2H, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H71
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H71
SCANS=1032
ADDUCT=[M+H]+
EXACTMASS=392.291608807249
FORMULA=N/A
SPLASH=splash10-0aou-9505000000-11886e89c95a83f9362f
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
52.48936	2080.0
55.05492	10955.2
57.07056	9780.4
67.05482	11851.7
69.07043	9412.7
71.08614	5658.7
72.93679	1715.7
79.05471	8139.3
81.07047	13006.1
83.08611	5091.2
86.09682	8465.3
91.05453	5964.4
93.07014	11973.8
95.08576	10789.4
96.71585	2885.8
97.10201	3643.8
105.07021	8245.6
107.08563	11187.9
109.10126	4707.0
116.48151	1868.4
117.06996	2599.9
119.08523	13336.3
121.10143	2621.3
124.99981	2586.3
131.08574	6414.1
133.10088	2281.1
135.08043	1970.5
145.10069	5131.2
149.13205	2067.8
182.77701	2056.4
184.07274	6666.5
185.13161	2058.4
199.55165	2060.5
264.06326	2054.0
329.28342	5382.5
347.2959	10232.1
357.27762	14998.4
375.28729	18249.5
393.30109	20513.6
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H72
PEPMASS=393.299
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -42.0115; sirius atomic difference: -2C, -2H, -1O; buddy atomic difference: -2C, -2H, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H72
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H72
SCANS=1033
ADDUCT=[M+H]+
EXACTMASS=392.29169988
FORMULA=N/A
SPLASH=splash10-0006-1938000000-d13fe6de2577eb3e6e71
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
71.73221	264.0
90.5087	128.0
92.06991	228.0
94.07394	200.0
95.08501	272.0
107.08327	384.0
108.08946	216.0
109.06506	316.0
110.10553	208.0
111.04198	132.0
119.086	456.0
122.54031	224.0
124.62417	236.0
125.06172	212.0
135.08049	300.0
135.11746	204.0
137.09566	316.0
138.13336	176.0
139.02727	180.0
150.0289	248.0
151.07663	144.0
152.08495	284.0
153.13599	200.0
157.09465	268.0
159.11926	288.0
165.09041	272.0
166.99521	188.0
176.27069	220.0
183.11868	212.0
191.08786	184.0
192.15829	180.0
194.1308	368.0
195.14027	144.0
198.91266	196.0
208.15158	212.0
212.14844	164.0
216.48445	152.0
217.1196	176.0
221.18941	200.0
230.98969	168.0
233.15488	256.0
245.15533	212.0
249.22134	176.0
263.19791	156.0
272.72525	136.0
276.04437	132.0
277.21475	196.0
291.09985	132.0
293.17578	192.0
296.09656	220.0
297.1579	176.0
310.52161	352.0
315.15207	152.0
319.2305	284.0
329.28513	180.0
331.08395	208.0
333.27585	156.0
341.29639	168.0
347.29626	180.0
354.91458	208.0
374.21683	104.0
375.29208	820.0
376.29193	492.0
377.29178	172.0
390.01169	112.0
390.64401	104.0
393.29706	1840.0
393.81046	104.0
394.29752	552.0
395.29932	272.0
395.37503	148.0
397.19717	92.0
485.33237	136.0
1674.74561	216.0
1791.37976	228.0
1839.87097	368.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H73
PEPMASS=393.299388
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -42.0111; sirius atomic difference: -2C, -2H, -1O; buddy atomic difference: -2C, -2H, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H73
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H73
SCANS=1034
ADDUCT=[M+H]+
EXACTMASS=392.2920881697221
FORMULA=N/A
SPLASH=splash10-0adj-4936000000-9f4c085b8e998c867fb5
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
53.03865	804.8
55.05447	5271.9
57.0701	34216.1
58.07344	1301.2
59.04935	1023.6
67.05434	7626.5
69.03358	3626.7
69.06993	15700.1
71.04926	1357.3
71.08549	40569.3
71.0894	1615.8
72.08871	5889.9
73.02833	1464.8
73.06477	869.1
79.05422	2900.4
81.06976	21334.0
81.07433	1114.1
83.04887	1147.2
83.08545	20858.0
85.06474	2809.1
85.10097	17308.9
86.05997	8967.8
86.06796	694.0
87.04391	1191.6
89.05955	22425.4
89.89623	659.3
90.06277	754.0
91.05379	1027.2
93.06974	7939.7
95.04897	1394.6
95.08539	24701.5
96.08878	1158.9
97.06471	3081.8
97.101	13590.2
99.04405	5811.9
99.08044	1638.1
99.11667	1002.1
103.03874	1665.7
105.0698	8159.8
107.04895	6773.5
107.06989	1102.5
107.08543	13657.8
107.94541	684.0
108.10536	676.5
109.06493	3700.6
109.10103	21942.6
110.10447	1644.6
111.04383	3964.6
111.08022	1760.5
111.11671	11313.6
113.05952	914.6
113.09649	926.1
113.13229	1205.1
114.75641	711.6
117.06997	1108.8
119.08551	8493.1
120.08902	828.9
121.06458	25909.4
121.10106	11975.8
122.06756	842.8
122.10482	835.8
123.08009	4676.9
123.11659	10957.1
124.11947	1200.4
125.09572	3313.0
125.13232	6242.0
127.07441	692.3
129.07056	766.9
130.086	1745.3
131.08539	4987.7
133.08583	10367.6
133.10104	13979.8
134.08943	1386.4
134.10417	1418.7
135.08038	3791.4
135.11658	10192.7
136.12039	1453.9
137.09555	1004.4
137.13217	5681.4
139.07533	3104.6
139.11143	3011.5
141.09134	788.7
143.08531	1291.3
145.10094	6269.4
147.08	4977.7
147.11642	17625.0
148.11951	1060.0
149.0231	58230.8
149.09563	7102.2
149.13187	7575.4
150.0265	28084.5
151.02834	3265.3
151.05009	1262.9
151.0752	1646.7
151.11055	925.1
151.14818	1400.8
153.09052	4830.9
157.10086	8085.4
159.0809	784.1
159.11678	8034.0
160.12009	920.3
161.09555	4730.5
161.13211	12926.7
163.07472	1378.9
163.11183	5703.6
163.1479	4534.8
165.09045	3667.3
165.12695	1266.3
165.16353	4270.7
167.03354	6736.4
167.06999	3174.1
167.1064	4546.5
168.03667	3854.0
168.48912	723.1
169.03868	766.1
171.11659	5901.5
173.09564	1198.0
173.13229	5110.1
175.09708	1058.0
175.11015	5208.7
175.14787	12521.7
176.15121	755.6
177.09074	1466.3
177.11147	2761.0
177.12683	1557.3
177.16306	1782.7
179.10611	4403.8
179.17912	2764.8
181.1221	4329.2
183.11656	1149.4
185.13235	9028.0
186.13487	860.3
187.1125	978.3
187.14795	1729.0
189.12715	5788.5
189.16367	4692.1
191.10622	3853.0
191.14427	829.9
191.17937	3731.8
193.12233	7044.9
193.19482	3459.2
195.10107	3074.5
195.12234	7913.2
195.13737	1283.4
196.12604	1034.3
197.13135	1192.9
199.14763	6354.3
201.12755	1098.0
201.1636	1819.3
203.106	1124.8
203.14243	7754.5
203.17883	1564.4
205.12233	3144.8
205.15836	986.5
205.19476	5845.7
207.10097	1054.5
207.13754	6910.0
207.21165	3234.3
210.11191	1729.7
211.14665	960.2
213.12814	905.5
213.16258	3289.8
215.17949	1412.2
217.12134	3401.3
217.15817	7909.7
217.19405	1269.1
218.12674	811.1
219.21016	4243.4
220.21587	1053.4
221.15257	9198.1
227.14279	3257.6
227.17911	2900.7
229.15817	928.3
229.1945	1458.6
231.13802	5047.2
231.17349	1250.5
231.20973	1069.7
231.41942	731.7
235.16888	10343.6
236.17073	1070.9
241.15845	991.8
241.19479	3335.2
245.15404	8979.3
245.22606	4871.1
246.15675	1108.6
246.22906	3697.7
247.1691	828.9
247.24184	1269.9
249.14696	6132.8
249.18472	1203.1
253.1944	916.7
255.17461	913.8
255.20966	3233.0
257.22592	1098.1
259.16837	1280.9
259.20593	879.2
263.16431	3765.7
263.20013	961.6
263.23654	875.4
264.23987	1561.3
269.18948	832.3
269.24887	9295.3
270.25037	2971.6
271.24255	3418.4
273.18484	1451.2
273.25702	5768.2
274.26022	848.3
283.20554	970.6
285.25745	999.6
287.19958	866.9
287.27264	18786.6
288.27563	1751.8
297.25729	13279.3
301.21576	3342.0
301.28812	1011.9
311.27243	11800.9
315.26758	29663.6
315.30499	1233.0
316.27109	3432.3
321.25824	1196.8
329.28329	28338.5
329.31442	1086.1
330.28778	5467.4
331.29761	1104.8
333.27856	9042.8
339.26788	12784.2
340.27008	940.5
347.29388	44712.9
347.33704	1442.6
348.29721	7591.6
354.23999	978.7
356.30161	962.0
357.27792	79433.4
358.28131	9969.4
374.31119	3592.0
375.28793	65751.2
376.29022	10310.9
377.32645	5778.6
392.32281	7274.7
393.21045	11172.4
393.27545	3934.9
393.34042	8553.3
394.29016	6282.1
394.3436	3882.8
394.39825	1134.7
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H74
PEPMASS=393.299005
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=29.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -42.0115; sirius atomic difference: -2C, -2H, -1O; buddy atomic difference: -2C, -2H, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H74
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H74
SCANS=1035
ADDUCT=[M+H]+
EXACTMASS=392.29170525
FORMULA=N/A
SPLASH=splash10-002f-0119000000-bea17dd3c432071e7daa
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
137.05919	32.0
161.13203	28.0
165.12497	27.0
188.14836	37.0
193.12158	31.0
209.99576	24.0
216.89124	23.0
219.13625	22.0
237.18236	28.0
271.15588	22.0
273.18195	17.0
273.22504	41.0
275.19812	39.0
311.23941	30.0
315.2655	20.0
316.27707	25.0
327.88925	21.0
329.28235	70.0
331.2608	34.0
333.28421	35.0
334.2753	33.0
345.27466	23.0
347.29041	25.0
353.26443	31.0
353.29077	41.0
357.21533	25.0
357.26883	21.0
367.20703	19.0
369.09219	28.0
374.26974	32.0
375.28976	43.0
391.20767	36.0
391.28848	72.0
391.34808	51.0
392.17267	34.0
392.32541	22.0
393.22058	50.0
393.30103	60.0
393.34116	28.0
394.1843	29.0
394.3006	23.0
395.23157	23.0
395.31427	23.0
395.34079	34.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H75
PEPMASS=393.299171
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -42.0113; sirius atomic difference: -5C, -2H, 1N, -1O; buddy atomic difference: -2C, -2H, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H75
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H75
SCANS=1036
ADDUCT=[M+H]+
EXACTMASS=392.291870951581
FORMULA=N/A
SPLASH=splash10-067j-7924000000-5af332f3dd9b17a18f5a
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive HF
IONIZATION=ESI
CHROMATOGRAPHY=LC
55.0188	1445.3
55.05501	16824.7
57.03424	8746.1
57.07067	29749.3
62.74501	1112.0
67.05501	20504.9
69.03433	1697.6
69.06747	775.8
69.07065	38644.3
71.04993	4209.9
71.08627	17768.8
74.09718	1537.1
79.05495	8104.0
81.06636	960.7
81.07059	42537.0
83.04993	2987.2
83.08621	32353.9
85.06536	6175.1
85.10187	9222.6
91.05492	4861.1
93.07053	17344.0
95.04972	3669.0
95.07922	1036.1
95.08614	46509.8
97.06552	7501.4
97.10178	21409.8
99.0446	1282.1
99.08111	4581.2
105.07047	9068.4
107.08601	22345.7
109.0652	8793.8
109.10171	33212.5
111.04478	1789.5
111.08099	7220.7
111.11705	10034.0
113.09674	3043.7
119.08603	14404.5
121.06525	4082.6
121.10154	27161.0
123.04465	1027.3
123.08054	6316.2
123.11722	20552.1
125.06019	4499.5
125.09668	5132.3
125.13306	3211.4
131.086	4135.2
133.10158	14915.6
135.08102	4055.4
135.11705	19175.8
137.06018	4504.7
137.0966	7952.9
137.13269	10323.4
139.07558	3608.4
139.11211	4680.3
141.09039	1700.4
143.08563	2596.9
145.10155	4617.7
147.08051	3135.0
147.11714	15389.5
149.09634	4022.1
149.13295	14772.1
151.07518	3767.8
151.11205	6314.1
151.14861	5909.2
153.09169	1670.7
153.12769	3609.0
155.08412	1194.4
157.10164	3682.3
159.1172	4361.5
161.09633	2596.2
161.13286	9980.7
163.11235	2803.8
163.14859	8748.5
165.0912	3863.5
165.12778	4249.7
165.16347	2835.7
167.10728	2252.6
167.14326	2285.8
169.10208	1331.3
171.11737	3576.2
173.13284	3247.0
175.11183	1929.0
175.1487	7435.4
177.12749	1849.9
177.16396	5146.1
179.10678	3449.4
179.14331	4493.9
179.17975	2709.7
181.123	1717.0
183.11745	1468.2
185.13251	2924.7
187.11052	1761.7
187.14853	2611.9
189.12747	2663.2
189.16403	4837.0
191.18013	4106.1
193.12292	3479.1
193.15947	3872.0
195.11848	2015.7
195.1377	2294.7
197.13243	2264.9
199.14821	2396.3
201.16357	1749.9
203.14377	1596.5
203.18022	3117.9
205.19548	2202.9
207.13893	6325.9
207.17438	3939.7
209.13397	1417.6
209.1537	2259.4
211.11156	1270.6
211.14714	1640.2
213.16559	1499.4
217.15924	1940.0
217.19572	2602.6
218.73531	7945.7
219.21153	2211.8
221.15457	4554.1
221.18974	2428.1
223.17062	1843.8
231.20963	2315.8
235.14723	1226.5
235.17101	6850.1
235.20634	3045.3
241.12778	1070.5
241.15991	1436.7
245.22736	2140.5
247.24413	2374.0
249.18541	5470.6
249.22038	2232.3
259.24179	1399.2
263.20108	7573.7
263.23767	2964.8
273.25677	1327.9
275.23645	1177.1
277.21692	8813.1
277.25021	1928.1
287.27386	2586.7
291.23132	8369.0
291.26724	2385.8
297.26025	1175.4
303.21246	1165.3
305.24744	6917.5
311.27454	1579.4
315.26819	2628.5
319.2637	65765.1
319.298	2771.4
329.28296	2810.3
333.27853	4608.7
333.31763	2117.6
347.29309	41439.3
347.33282	8565.5
357.27509	5760.8
357.32108	2261.1
357.81815	1274.9
361.31192	1227.2
375.28397	29954.6
375.32904	8032.4
378.19968	1201.1
393.23257	2511.3
393.28479	5521.7
393.33734	2906.1
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H76
PEPMASS=393.300598
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -42.0099; sirius atomic difference: -2C, -2H, -1O); potential ISF; spectral match to CCMSLIB00017429639, chenodeoxycholic acid [CCS=219.62954711914062] [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H76
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H76
SCANS=1037
ADDUCT=[M+H]+
EXACTMASS=392.29329814453104
FORMULA=N/A
SPLASH=splash10-0560-2956000000-084370733350f00695ab
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Orbitrap Fusion
IONIZATION=ESI
CHROMATOGRAPHY=LC
50.94925	2158.7
52.45055	2009.9
56.47021	2342.1
57.19748	2158.5
57.43956	2177.9
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255.17427	4236.7
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263.20038	18727.1
265.21631	6353.6
269.19016	5726.1
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273.22052	12941.5
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283.20605	2749.5
287.20056	9446.3
287.23651	5625.3
287.27307	22816.7
291.23141	27634.1
295.24185	11570.1
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301.21564	4750.3
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313.20508	3622.0
313.25232	10315.7
315.26804	70409.0
321.20969	7222.6
321.25766	8769.1
329.28369	32341.3
331.2637	15473.3
331.29846	4227.5
333.27863	123518.6
339.26785	37235.4
347.29416	92291.4
349.30972	6172.4
357.27847	211875.7
375.28915	127778.7
384.25552	2824.1
393.20932	9868.5
393.29947	14674.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H77
PEPMASS=393.299589
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -42.0109; sirius atomic difference: -2C, -2H, -1O; buddy atomic difference: -2C, -2H, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H77
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H77
SCANS=1038
ADDUCT=[M+H]+
EXACTMASS=392.292289195051
FORMULA=N/A
SPLASH=splash10-052e-6912000000-40ffb86b6702edba0e2a
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
53.03894	1467.2
55.01837	4579.9
55.05471	13424.0
57.03388	5713.7
57.07035	81737.1
61.86662	1471.8
66.30177	1398.0
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69.03379	14484.7
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71.04954	9108.5
71.08578	26566.5
72.4923	1259.9
73.06486	1465.2
79.05442	37439.7
81.03368	4420.8
81.07001	97608.6
83.04932	12572.7
83.08571	21599.9
84.08144	1358.8
85.02837	1714.5
85.06495	10421.8
85.10123	5349.9
87.0441	24252.8
91.05419	28763.8
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93.06989	61107.7
95.0491	11905.3
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98.10653	1353.9
99.04413	5402.6
99.08042	6757.4
101.05956	7592.9
105.06982	27955.5
107.04912	3876.9
107.08554	43744.3
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111.08043	13823.4
111.11668	4219.1
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113.09618	5692.7
115.03879	10348.5
117.06954	14365.0
119.08544	33954.1
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121.10111	84910.8
123.08053	9425.9
123.11669	18080.4
125.09605	6289.9
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127.07494	1765.2
127.11168	28501.8
129.05476	4067.8
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131.08543	29057.6
133.06497	3399.8
133.10112	43776.8
135.08038	6016.4
135.11671	85334.6
137.09627	8174.7
137.13228	6015.2
139.11172	4553.6
141.05493	13630.1
141.06546	2291.5
141.12721	16052.2
143.08559	6383.0
145.10103	29910.4
147.08012	4324.5
147.11674	27555.9
149.09593	6940.3
149.13255	28018.7
149.14418	2067.4
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153.09099	2503.0
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155.14273	2598.2
157.10136	16180.0
157.71225	1440.3
159.08037	1875.8
159.11668	23037.1
161.09648	3920.7
161.13235	15972.7
163.07495	2815.5
163.11172	15013.0
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165.09068	3297.1
165.12738	5331.5
165.16391	4697.9
167.10655	5237.7
167.14276	2406.2
169.1006	2754.8
169.15866	1743.4
171.11647	12470.7
173.09613	1975.9
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175.14803	12034.8
177.12762	9783.3
177.16396	7963.1
179.10765	2475.1
179.14293	3955.8
179.18019	2822.5
181.08614	2003.9
181.10126	1373.5
181.1055	1892.1
181.12219	23783.6
181.15822	5422.3
183.10202	1955.9
185.13235	10082.7
187.11159	1796.7
187.14769	10330.0
189.12709	3231.4
189.1642	9687.9
191.1795	8237.7
193.15846	8901.2
195.10017	4117.3
195.13789	21264.8
195.17429	5441.2
197.11688	2083.7
199.13184	2998.0
199.14813	6748.3
201.12753	1601.9
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203.17961	6969.2
205.15764	2039.8
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207.17398	9872.4
209.19028	2732.9
213.16399	5096.3
215.17961	4734.1
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219.21098	4619.8
221.11549	3866.9
221.18948	7907.6
223.13129	2537.5
227.17894	2707.1
229.19501	5484.1
231.17513	2375.6
231.21054	7345.1
233.22647	1850.9
235.13274	1994.5
235.20595	3246.8
237.14812	3985.6
241.19595	2084.8
245.22614	3899.4
247.20564	2490.4
249.18488	2208.9
255.21118	2401.4
257.18991	1844.6
273.22095	3772.9
277.17822	2253.1
277.21747	1945.0
279.15674	2091.6
301.18475	1561.7
301.21704	6138.6
311.27335	22678.1
318.61252	1928.9
329.24631	3293.6
329.2832	31156.6
347.29422	102917.1
357.27899	6928.0
375.21317	6649.3
375.28946	28020.7
393.22424	77093.8
393.30072	50779.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H78
PEPMASS=393.299305
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=29.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -42.0112; sirius atomic difference: -2C, -2H, -1O; buddy atomic difference: -2C, -2H, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H78
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H78
SCANS=1039
ADDUCT=[M+H]+
EXACTMASS=392.29200472
FORMULA=N/A
SPLASH=splash10-00bc-0409000000-9fb2b01c4ef321182d55
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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89.06104	19.0
97.07005	29.0
98.98531	24.0
101.01597	51.0
102.80363	27.0
111.03751	22.0
112.08839	26.0
119.0875	40.0
123.04404	988.0
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124.02871	24.0
124.04954	108.0
125.04616	26.0
137.0602	67.0
148.08287	27.0
149.02055	30.0
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155.01033	73.0
157.10722	34.0
159.11591	62.0
160.12758	30.0
163.15401	20.0
165.08974	43.0
171.12112	22.0
178.09583	26.0
179.10638	24.0
183.0405	14.0
185.12505	27.0
188.39113	32.0
189.15923	16.0
217.1922	20.0
225.06944	29.0
235.16577	24.0
235.20276	24.0
245.22755	29.0
255.08034	43.0
261.17709	18.0
269.22766	14.0
274.64905	30.0
285.21426	16.0
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293.2186	28.0
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305.23904	40.0
310.16556	22.0
316.91037	21.0
323.25546	23.0
325.76865	31.0
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335.26288	22.0
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340.2056	36.0
345.19232	36.0
345.29584	19.0
347.26205	22.0
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348.29651	19.0
357.28812	30.0
358.69543	13.0
359.11621	15.0
360.74481	31.0
368.16821	38.0
373.26593	20.0
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374.33563	23.0
375.20154	44.0
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376.203	19.0
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391.1651	15.0
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392.5018	22.0
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393.1499	19.0
393.22766	36.0
393.29947	827.0
393.35129	54.0
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394.18878	21.0
394.27621	28.0
394.30649	128.0
395.26489	33.0
395.32248	25.0
395.36459	32.0
396.35727	37.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H79
PEPMASS=393.299465
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=29.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -42.011; sirius atomic difference: -2C, -2H, -1O; buddy atomic difference: -2C, -2H, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H79
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H79
SCANS=1040
ADDUCT=[M+H]+
EXACTMASS=392.29216535
FORMULA=N/A
SPLASH=splash10-004i-0359000000-9ee979c1c7705fc1a753
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
81.0657	55.0
85.10373	63.0
91.05393	24.0
95.08691	34.0
97.06409	42.0
97.09927	63.0
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107.08521	31.0
109.10923	55.0
110.08669	44.0
111.04771	43.0
111.07891	35.0
112.53729	47.0
117.01903	42.0
117.05963	33.0
119.08668	30.0
123.03345	14.0
123.11623	51.0
125.0856	18.0
129.06888	39.0
130.07588	19.0
131.13022	39.0
131.96568	22.0
133.10051	44.0
135.08369	27.0
135.11606	77.0
139.07245	33.0
143.08292	33.0
145.10379	48.0
147.11855	47.0
148.11942	11.0
149.0271	16.0
149.09082	19.0
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156.75435	49.0
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159.11554	20.0
160.23766	26.0
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161.84331	39.0
162.09633	27.0
162.94577	35.0
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165.84094	35.0
166.07695	38.0
171.1172	21.0
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174.13503	50.0
175.11308	47.0
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176.15372	79.0
177.12514	75.0
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187.14507	54.0
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372.27341	33.0
372.84207	38.0
373.18954	34.0
373.67584	26.0
374.31131	36.0
375.15295	32.0
375.29095	993.0
376.29529	238.0
377.29834	82.0
377.89761	19.0
378.66605	27.0
391.30612	63.0
391.36664	47.0
392.11874	19.0
392.37497	20.0
393.29865	300.0
393.74274	32.0
394.23318	33.0
394.29892	133.0
394.35303	45.0
395.23367	32.0
395.77356	45.0
396.177	32.0
396.55411	21.0
411.19662	22.0
460.21021	33.0
464.31412	56.0
477.21158	24.0
496.22018	32.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H7A
PEPMASS=393.299411
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -42.0111; sirius atomic difference: -2C, -2H, -1O; buddy atomic difference: -2C, -2H, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H7A
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H7A
SCANS=1041
ADDUCT=[M+H]+
EXACTMASS=392.292110610757
FORMULA=N/A
SPLASH=splash10-00ks-8942000000-90eb6fae735b2131e8c7
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
55.05456	7901.9
56.75036	681.1
57.07013	61816.8
58.07352	12446.9
58.07624	1000.2
59.04942	1840.4
67.05428	7861.4
69.03361	868.2
69.06993	22597.9
70.07314	1348.3
70.75569	1212.8
71.04906	1137.0
71.08556	62816.6
72.0889	13207.7
73.06474	2881.8
77.01993	758.1
79.05445	1208.5
81.06984	29510.2
81.07434	1468.6
82.56666	715.1
83.04899	3064.9
83.08546	20967.1
85.06487	1655.9
85.09597	1085.2
85.10113	31094.1
86.0601	3176.2
86.10433	9371.7
87.04409	4785.2
89.05961	109299.1
90.06286	26625.8
91.05444	1442.5
91.06395	3091.4
93.06964	8709.5
94.0731	781.6
95.04903	807.5
95.08539	31146.2
96.08884	1454.3
97.06464	1158.2
97.10112	17307.7
98.10477	1527.3
99.04417	4242.0
99.08046	1528.8
99.11691	1413.6
101.05972	4935.7
103.03905	788.5
103.07539	1478.4
105.06947	5666.6
107.07021	8177.7
107.08545	13768.6
108.07393	938.7
108.08876	1106.4
109.06493	3136.7
109.10117	21496.5
110.10503	818.0
111.04419	3369.0
111.0801	1314.0
111.11694	9163.3
113.05975	1232.0
113.13242	872.4
115.03929	983.2
119.08533	7854.5
121.06438	1501.2
121.10106	17622.4
123.08059	1416.5
123.11694	9390.6
125.09602	1259.2
125.13242	2993.1
127.0754	707.3
129.05457	4010.4
130.0863	7418.6
131.08595	1264.8
131.42348	889.5
133.08586	38830.0
133.10089	9780.1
134.08908	13560.2
135.08081	1534.7
135.09003	1443.4
135.11676	20969.1
137.09692	1258.8
137.13255	4842.3
139.07559	765.5
139.11174	872.7
141.09152	839.6
143.08569	1663.2
145.10112	6193.3
147.11646	9676.0
149.02318	46867.3
149.09619	4613.6
149.1326	8606.5
150.02649	29045.7
151.02824	3003.3
151.09645	5975.8
151.11185	1117.4
151.14801	3983.4
152.09998	1552.3
153.09027	1450.1
157.10126	4484.3
159.11658	4115.3
161.09613	1519.2
161.13252	6996.1
163.11206	5304.3
163.14766	7251.2
165.09091	877.0
165.16344	2806.5
167.03426	6269.2
167.10666	5056.6
168.03717	3883.1
171.11665	4639.1
173.13231	5077.5
175.11195	1670.6
175.14777	5803.0
177.09073	1093.5
177.11278	5516.7
177.1264	1090.9
177.16393	3756.1
178.11571	3556.7
179.10684	1324.2
179.17966	1233.2
181.12225	6586.9
185.13222	8221.7
187.14784	2876.0
189.12773	1721.8
189.16402	2964.2
191.10663	3062.1
191.17941	1571.8
193.12241	4765.1
195.10356	1529.4
195.12245	22667.5
195.1391	1424.1
196.12598	15663.3
197.12856	3585.1
199.14807	8907.8
201.16341	1535.2
203.10715	1238.8
203.14304	6616.4
205.12144	1134.9
205.19562	1599.4
207.13765	5161.3
211.14723	869.3
213.16312	3316.9
217.12268	1637.3
217.15866	5806.4
217.19484	1473.3
219.13768	3329.1
219.21045	889.0
221.15295	5262.3
225.89355	777.8
227.17894	2768.1
229.19576	921.3
231.13756	5773.3
231.17458	963.0
233.22583	3322.3
235.13211	1510.6
235.16862	5602.2
245.15277	6204.4
245.2267	1094.0
247.24158	30175.6
248.2453	3327.6
249.14876	4061.2
253.12102	801.2
253.1953	830.4
255.21107	899.6
259.16943	1161.0
261.18509	771.8
261.25739	778.6
263.16373	4725.8
264.24243	784.6
269.24731	88804.2
270.25061	24606.3
271.25571	751.8
287.2001	1242.8
287.27261	1420.3
297.25757	1794.1
301.21619	1275.3
301.28787	1834.2
311.27365	11234.7
312.27719	1834.4
315.26865	2781.5
329.2836	7868.7
339.26541	1613.8
347.29431	25223.3
347.3367	1030.5
348.29758	3810.3
357.27771	24567.5
358.28183	1621.8
374.31091	1814.5
375.28815	29764.3
375.32236	2743.0
376.29208	5080.7
392.34363	4544.9
393.21112	8974.3
393.28137	5718.9
393.34601	11481.0
394.28961	1806.2
394.34375	3068.6
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H7B
PEPMASS=393.299464
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -42.011; sirius atomic difference: -2C, -2H, -1O; buddy atomic difference: -2C, -2H, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H7B
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H7B
SCANS=1042
ADDUCT=[M+H]+
EXACTMASS=392.29216387
FORMULA=N/A
SPLASH=splash10-002f-0539000000-734016d9b3f02f47ca67
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
60.63357	136.0
101.00201	132.0
105.0677	208.0
106.5399	96.0
107.04731	208.0
109.10353	152.0
114.87977	172.0
125.05637	224.0
127.06507	96.0
135.07964	232.0
138.19792	100.0
145.1022	192.0
149.02122	252.0
151.07578	448.0
153.23602	204.0
164.92009	296.0
165.08862	216.0
167.13567	184.0
169.10742	232.0
175.81618	96.0
179.10507	200.0
179.94939	288.0
181.11926	140.0
191.13918	212.0
208.14201	272.0
211.04576	228.0
213.64699	172.0
217.12151	140.0
219.17082	112.0
227.08675	280.0
235.17357	144.0
235.20256	228.0
249.18877	160.0
251.20738	144.0
263.22562	140.0
279.24921	176.0
291.23059	152.0
295.21997	168.0
304.09073	244.0
304.27448	220.0
319.21094	148.0
329.2796	144.0
331.21585	196.0
341.32373	204.0
342.3418	236.0
347.29172	228.0
348.3186	204.0
349.30243	128.0
358.11398	212.0
359.17181	160.0
374.17984	156.0
375.17639	156.0
375.28482	432.0
376.29239	260.0
377.29419	320.0
377.32022	204.0
379.30368	176.0
379.77612	192.0
393.14417	136.0
393.30084	1544.0
393.35703	296.0
394.00052	80.0
394.30591	172.0
395.228	104.0
395.31097	100.0
396.01086	116.0
396.18097	188.0
396.35507	112.0
396.79449	96.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H7C
PEPMASS=393.299502
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -42.011; sirius atomic difference: -2C, -2H, -1O; buddy atomic difference: -2C, -2H, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H7C
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H7C
SCANS=1043
ADDUCT=[M+H]+
EXACTMASS=392.29220237467
FORMULA=N/A
SPLASH=splash10-056s-6947000000-9fb783dbafe10d361271
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
55.01833	3743.2
55.0547	10342.3
57.03399	1298.6
57.07027	10713.0
67.05453	18892.7
69.07015	12180.5
71.04948	1579.1
71.08182	2146.6
71.08577	40440.8
77.77579	1142.9
79.05432	6932.6
81.07001	26968.0
83.04916	2731.6
83.08569	13484.2
83.90687	1438.1
85.06487	3975.5
85.10104	4697.4
86.09651	2508.2
91.05399	4793.6
93.06972	11929.2
95.04914	4230.0
95.0855	22149.6
97.06467	2104.2
97.10114	16011.9
98.98415	4003.6
99.08042	26450.3
101.91816	1678.9
105.06969	6728.4
107.08541	17519.1
109.06438	2674.5
109.10116	51445.5
111.04369	1636.2
111.08051	3717.7
113.0958	1482.9
114.09106	2143.2
117.06995	2671.7
119.08539	7765.0
121.06467	8932.8
121.10097	7131.4
123.08054	1913.2
123.11668	6885.1
125.09591	16648.1
127.11207	1685.0
130.98817	1310.6
131.08545	4788.2
131.11745	2717.8
133.10139	8164.8
135.08044	4395.8
135.11639	7365.7
137.05966	3007.3
137.09619	3982.4
137.13206	1948.3
139.11125	2102.7
141.09073	2292.0
143.0858	2707.1
145.10097	5248.2
147.08064	3430.8
147.11687	10959.2
149.09644	2291.7
149.13231	7609.6
151.11177	6758.4
153.09085	2833.1
153.1264	1660.0
155.0101	12881.1
155.08588	1418.6
155.1053	1729.7
157.1011	6265.5
159.11678	7069.1
161.09567	3259.0
161.1322	8606.2
163.11186	4517.9
165.1279	6638.5
167.10617	2334.9
171.07872	1618.5
171.10347	1329.4
171.11649	5881.1
173.09557	1738.0
173.13249	5552.8
175.11244	2983.7
175.14806	4326.5
177.12729	2684.0
179.10602	4298.2
179.14273	3291.5
183.1163	3151.3
185.13203	6876.1
187.14789	3920.3
189.11177	3040.7
189.12744	2178.0
189.1637	3452.1
190.13995	1337.9
191.14319	4040.5
193.12257	3994.6
197.13234	2661.6
199.14731	4131.3
201.12672	1465.5
201.16345	2803.0
203.14323	3345.7
203.17885	2328.5
207.13716	9396.1
207.17342	3996.9
209.13216	1621.0
213.1629	2184.1
215.17921	2715.3
217.1949	2010.3
221.15292	3364.1
221.18883	2987.8
223.16949	1881.1
223.2041	1865.4
225.16373	2205.8
227.18016	2734.3
231.21002	2160.5
236.6794	1614.7
239.17915	3377.4
241.19531	3950.5
243.17435	3042.7
243.2112	1787.1
245.1898	2791.0
249.14751	2681.1
249.18372	2228.7
255.21146	2047.5
256.93961	1452.9
259.20538	6206.4
261.18506	2190.3
263.20032	16570.1
273.18631	1679.6
273.22073	3790.2
277.17966	6785.1
277.21582	16314.1
278.84698	1372.5
279.19846	2310.4
279.23151	10129.5
283.24048	1507.3
291.19449	13212.6
293.2131	2235.7
295.22906	1598.6
301.21423	1496.7
329.24673	1783.2
329.28329	4435.3
333.23959	4942.1
339.26868	4476.9
347.25702	1886.5
347.29425	39539.9
357.2381	2798.9
357.27859	29985.2
375.28943	148721.6
376.29517	1681.9
393.25983	7592.5
393.30048	25585.1
393.35013	16333.3
409.89288	1616.5
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H7D
PEPMASS=393.300067
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -42.0104; sirius atomic difference: -2C, -2H, -1O; buddy atomic difference: -2C, -2H, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H7D
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H7D
SCANS=1044
ADDUCT=[M+H]+
EXACTMASS=392.292766757932
FORMULA=N/A
SPLASH=splash10-06sj-8931000000-3ba5e7360a928956cfb8
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
55.05516	8046.2
55.70608	4091.2
57.07068	36311.1
58.18605	4257.4
61.60444	3958.1
67.05515	7574.5
69.07064	33401.0
71.0863	32790.2
71.62862	4074.5
75.38811	4764.3
81.07042	24751.9
83.08617	54043.1
85.10176	17486.4
89.78613	4522.8
95.0862	31781.9
97.10178	43032.5
105.07038	5704.4
107.0861	11790.3
109.10162	33689.0
111.08121	5346.3
111.1171	27569.4
121.10143	6324.7
123.11729	22132.6
125.13297	12816.2
126.06736	4914.6
129.67599	4918.7
133.10141	8892.1
137.13275	16823.6
139.07533	6280.0
141.05519	6666.5
147.11702	8444.5
149.05965	7768.0
149.13246	5372.1
151.0752	7687.9
151.14812	8559.8
153.09148	4983.1
155.01067	10908.0
157.1022	6601.4
159.11664	10459.0
161.13258	6367.1
163.07547	5813.2
165.09161	9325.9
167.07024	10442.5
169.08635	5407.0
175.11098	5701.3
175.14879	5174.3
177.09114	7910.2
179.10629	6324.4
189.09059	5454.6
193.12233	10925.9
203.10701	7015.4
205.12099	4732.3
217.12177	7245.9
219.13777	4844.4
221.15384	10491.6
231.13802	10338.1
245.15411	9491.6
249.14969	6424.4
263.27313	43639.7
287.26855	5548.6
321.5831	5251.4
329.28583	7583.5
347.29477	7848.7
357.2775	23536.4
375.2916	5604.5
393.35138	14534.9
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H7E
PEPMASS=393.299545
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -42.011; sirius atomic difference: -2C, -2H, -1O; buddy atomic difference: -2C, -2H, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H7E
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H7E
SCANS=1045
ADDUCT=[M+H]+
EXACTMASS=392.292245288086
FORMULA=N/A
SPLASH=splash10-053s-3679000000-7749d434e98e0032ca16
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
38.96496	264.2
41.03822	87.8
43.0548	420.4
44.92628	16.3
55.05421	221.9
57.03423	89.4
57.07055	787.9
57.0998	11.0
67.05368	534.9
67.07973	17.0
69.07036	583.2
69.10851	11.0
71.04765	71.2
71.08548	700.5
71.12643	7.0
71.39071	42.0
79.05587	149.7
81.07048	649.3
81.10529	27.2
81.41305	21.0
82.0415	48.4
83.04975	33.2
83.08606	1308.5
85.06626	26.9
85.10134	306.3
91.05196	27.0
93.07022	539.5
95.08542	1337.5
95.12163	21.0
95.27747	19.2
95.92614	68.4
96.95158	16.1
97.06542	706.2
97.09982	255.3
98.98298	23.6
99.08016	260.0
99.11732	15.2
99.20008	47.5
101.05885	80.1
105.06873	45.1
106.07684	78.2
107.08614	566.6
107.53963	42.1
109.02338	22.2
109.06384	211.7
109.10094	505.4
109.5392	35.0
110.10616	102.0
110.12986	13.2
111.07371	20.2
111.11857	239.5
113.06148	112.3
117.06859	163.8
119.08506	402.5
121.00517	7.2
121.06331	337.6
121.10009	223.6
121.13858	128.1
121.44728	39.8
123.11679	434.5
125.05978	93.4
125.09415	87.2
125.13258	113.6
126.51414	24.3
129.05519	327.6
129.06851	252.4
129.16382	144.4
131.04776	20.2
131.08527	491.1
131.13791	7.0
133.10027	602.5
135.08076	157.8
135.1144	380.1
135.1684	31.3
137.05917	65.5
137.09015	189.4
137.13275	293.2
139.07365	31.2
139.11066	126.0
141.04175	49.1
141.08855	165.4
143.08699	14.3
145.10181	305.9
145.15137	5.0
146.10185	225.4
146.15704	6.0
146.9874	99.1
147.07985	139.2
147.11581	480.9
147.38818	9.4
147.55862	20.5
149.09079	184.5
149.1302	225.9
149.48749	7.2
151.06908	61.1
151.11235	392.0
151.14777	67.1
153.12315	238.2
153.17276	9.1
155.00998	746.1
155.06984	10.3
155.17194	8.0
157.10486	180.6
159.0787	151.8
159.11438	243.3
161.09276	12.1
161.13123	808.8
162.02539	41.4
163.10945	213.4
163.14539	359.0
165.09059	183.4
165.12692	68.3
167.1044	448.3
167.14253	119.0
169.10179	84.7
171.11365	478.0
171.17619	8.0
173.12846	57.1
173.64117	43.2
174.09995	161.6
175.11029	262.6
175.14865	1091.7
175.24832	21.4
175.33763	12.5
176.07042	43.2
176.72655	36.7
177.12816	107.0
177.16246	57.8
179.10472	140.8
179.14017	14.4
183.1124	222.0
183.41779	10.0
185.09544	113.0
185.12953	172.5
187.14684	188.6
187.18108	17.1
188.70399	97.7
189.08984	127.1
189.12674	224.8
189.16243	524.3
189.2117	11.8
189.467	11.0
189.80222	13.0
191.10637	84.8
191.14101	179.3
191.17943	341.3
192.14258	13.0
193.11765	98.0
195.12723	104.3
195.13864	101.5
199.14839	146.8
200.11497	176.2
201.16142	317.2
203.10692	82.0
203.14211	193.0
203.17964	205.4
203.90057	29.8
205.15999	279.4
205.19478	255.5
205.38829	50.7
206.19583	41.6
207.13684	241.6
207.20366	13.6
209.08269	100.0
209.12808	59.1
209.1519	122.4
213.11954	17.0
213.16522	27.1
213.18007	18.4
215.14032	181.1
215.17694	586.8
217.15866	137.6
217.19276	730.6
217.25153	9.0
217.89293	45.1
219.17276	18.1
219.20959	292.2
220.2088	23.0
221.11418	86.6
221.15218	8.4
222.15355	173.0
223.14772	348.8
223.20692	57.1
223.21762	32.9
223.71109	13.0
225.16063	133.7
226.16763	95.2
227.17802	707.7
227.23466	6.3
228.19116	17.0
229.15552	129.1
229.19209	337.5
230.53502	67.1
231.13603	92.2
231.17519	100.5
231.20963	1998.1
231.29016	30.0
231.83527	13.4
232.21144	31.0
233.15118	53.1
233.22324	217.4
235.16745	81.0
237.18355	83.2
237.23425	6.3
239.17326	14.7
241.1698	113.8
241.1916	261.7
241.69659	27.6
243.17012	211.1
243.20657	309.8
243.25714	7.0
245.14944	132.0
245.18761	299.8
245.22292	883.5
245.50987	8.2
247.1722	69.1
247.20615	102.1
247.23691	112.4
249.18155	294.9
250.16644	123.9
250.19865	11.2
251.17873	146.4
251.44327	28.3
251.48187	19.2
255.90747	40.5
257.22345	58.7
259.16275	53.8
259.20392	753.9
261.22214	213.6
261.6076	20.0
261.88892	37.3
263.19952	616.0
263.2695	7.1
263.63806	16.5
264.19925	87.0
265.2189	109.1
269.18607	111.0
271.20895	93.8
271.23486	96.1
271.84192	31.6
273.1821	589.8
273.21509	265.8
275.2012	116.5
275.26822	31.2
276.85989	17.0
277.21381	1153.1
277.64801	17.4
279.22864	313.8
280.23468	50.4
281.16956	83.2
281.22098	21.0
281.63513	36.7
283.20541	83.0
285.22507	63.2
285.25739	95.4
287.19812	137.3
287.27509	595.5
287.5722	9.1
291.18823	256.7
291.2298	1492.9
291.70914	36.0
292.11221	19.3
292.19641	42.2
292.51746	43.0
293.24414	148.4
295.23917	203.6
297.25543	799.3
297.30994	15.5
298.13019	20.2
298.25693	181.9
301.21161	120.1
301.24869	43.1
301.28403	119.7
301.40433	35.1
303.20187	35.8
305.25809	108.5
311.27094	654.2
312.28204	22.3
313.24689	666.8
315.22903	101.3
315.26721	1022.3
315.62946	41.3
316.35889	13.0
319.19275	133.3
321.25192	205.0
322.6185	60.3
329.24744	70.1
329.2821	810.7
330.28568	327.9
330.35931	5.0
331.15222	127.7
331.22638	73.3
331.25906	855.3
331.64377	20.4
331.7507	21.5
331.83646	24.4
332.26459	190.2
333.27747	4049.4
333.38129	12.0
333.43207	22.0
333.64218	53.6
333.77625	11.8
333.88943	19.0
333.97839	37.6
334.16943	39.2
334.27667	253.3
339.26645	1572.6
339.34726	44.1
339.41006	6.1
339.55615	9.4
340.08838	42.1
340.11554	8.1
340.26559	59.1
347.29214	2647.3
347.36703	20.0
347.41238	19.1
347.76251	7.0
347.82883	59.3
347.9895	23.1
348.28787	267.0
348.35938	15.0
349.31555	59.8
349.81915	41.1
350.30432	95.3
357.19672	41.3
357.27863	5095.3
357.71268	6.6
357.75543	10.1
357.94867	56.6
357.97263	16.1
358.21689	36.1
358.28003	305.8
358.39255	51.3
359.10641	27.2
361.2829	68.1
362.06519	101.1
362.31412	87.9
375.28723	2417.9
375.39838	13.0
375.45712	8.6
375.63425	24.1
375.70837	5.1
376.29092	326.4
376.62186	31.1
393.24524	70.0
393.29828	473.9
393.39008	9.2
393.62839	37.8
394.23019	28.9
394.27368	57.9
467.36261	10.1
482.35297	59.4
620.04633	53.3
793.39264	173.3
816.89001	64.8
853.96802	20.0
915.50897	46.6
1085.14185	22.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H7F
PEPMASS=393.299738
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -42.0108; sirius atomic difference: -2C, -2H, -1O; buddy atomic difference: -2C, -2H, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H7F
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H7F
SCANS=1046
ADDUCT=[M+H]+
EXACTMASS=392.29243801287504
FORMULA=N/A
SPLASH=splash10-002b-7639000000-385db2ff78fc57803edd
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
55.01832	1429.4
55.05467	5265.1
57.07033	6436.2
67.0546	10556.2
69.0701	7645.0
70.06531	5270.8
71.08578	23250.0
74.44559	1076.0
79.05436	5592.5
81.03349	1433.0
81.07011	15237.8
83.08576	8074.0
85.06501	2413.9
85.10139	2251.0
86.09622	1481.3
91.05425	1910.8
93.07001	7884.5
95.049	1895.5
95.08544	9354.0
97.06457	2989.7
97.10102	7807.0
99.08052	15083.0
105.06989	4211.7
107.08556	6115.1
109.06477	2581.4
109.10114	10220.6
111.08068	1890.8
112.08689	1476.8
114.0909	2073.1
119.08554	4384.9
121.06418	2137.3
121.1012	4214.0
123.08051	2499.2
123.11658	3030.7
125.09616	4617.5
129.06952	1440.0
131.08543	3183.0
131.11777	3882.0
133.10123	4883.0
135.08012	1955.1
135.11661	4316.5
137.0961	2441.8
137.13234	1417.5
139.11154	2042.1
143.08519	1871.2
145.10118	3497.8
147.07993	1429.9
147.11647	2152.2
149.1324	4317.1
151.11171	5237.7
153.09114	2813.9
155.00999	4686.8
157.10101	2538.2
159.11678	2674.5
161.0959	1737.6
161.13245	2277.4
163.11102	1922.6
165.12621	2017.2
171.11618	1746.9
173.13217	1633.0
175.11171	2345.1
177.12619	1550.9
179.1425	1758.8
189.11165	2753.9
193.12102	1373.3
207.17352	3728.8
221.15294	1967.3
221.1898	2565.5
235.16937	1402.5
245.19086	1495.9
249.18497	2473.1
259.20636	2788.1
263.19971	2172.8
277.18213	2652.5
277.21579	10215.5
279.23184	22991.0
291.19711	2626.1
293.21194	3146.4
305.24762	1822.3
329.28305	1673.1
347.29449	68187.2
357.27866	9059.6
361.27829	1391.7
367.62796	1412.4
371.19012	1343.9
375.24231	1547.5
375.28955	31958.0
375.33453	2367.6
393.25909	9558.2
393.30374	33858.3
393.35187	2787.0
404.25931	1491.9
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H7G
PEPMASS=393.299813
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=29.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -42.0107; sirius atomic difference: -2C, -2H, -1O; buddy atomic difference: -2C, -2H, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H7G
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H7G
SCANS=1047
ADDUCT=[M+H]+
EXACTMASS=392.2925134
FORMULA=N/A
SPLASH=splash10-0a4i-0149000000-67170f2b381729eae8be
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
97.06327	39.0
107.08337	42.0
109.09786	27.0
165.15834	25.0
187.14659	29.0
191.1324	21.0
191.17422	37.0
193.12334	28.0
205.19125	44.0
229.19524	39.0
231.20946	57.0
232.2093	24.0
253.21991	38.0
263.1991	41.0
264.27133	28.0
265.22037	23.0
275.19934	32.0
275.69186	38.0
278.22894	47.0
291.22903	48.0
295.09836	18.0
295.23264	27.0
303.1734	25.0
315.26431	47.0
317.26672	34.0
321.2601	33.0
322.25583	36.0
327.26575	28.0
329.28232	36.0
331.26306	27.0
333.09625	34.0
333.26807	28.0
334.29883	30.0
337.24106	19.0
341.35855	22.0
347.29108	41.0
348.30975	25.0
350.16162	37.0
357.27899	81.0
358.28052	61.0
359.15063	28.0
374.33719	17.0
375.30463	45.0
376.29529	29.0
379.32736	31.0
390.32959	20.0
391.17148	34.0
391.30936	22.0
391.35953	30.0
392.35785	36.0
393.19067	24.0
393.30255	55.0
394.29602	34.0
396.25131	23.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H7H
PEPMASS=393.299858
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=29.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -42.0106; sirius atomic difference: -7C, -6H, 1B, 5N, -2O; buddy atomic difference: -2C, -2H, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H7H
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H7H
SCANS=1048
ADDUCT=[M+H]+
EXACTMASS=392.29255791
FORMULA=N/A
SPLASH=splash10-06rx-0139000000-e9052c2f8fdf2a21419a
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
95.07635	35.0
97.10152	24.0
135.1086	29.0
161.13329	75.0
163.14365	28.0
166.0473	23.0
170.09822	27.0
209.16833	29.0
215.17972	24.0
219.21205	20.0
222.15941	50.0
231.21617	74.0
233.22037	32.0
235.16473	32.0
255.93452	20.0
271.086	21.0
277.22116	24.0
295.22372	33.0
315.26917	38.0
316.27591	32.0
329.27887	38.0
333.28162	67.0
342.25687	21.0
347.29861	52.0
353.29636	40.0
356.26874	26.0
357.28058	104.0
357.34219	27.0
358.28125	33.0
359.28146	19.0
361.10114	26.0
373.31055	29.0
375.25955	29.0
375.29031	48.0
376.30655	27.0
377.29977	42.0
391.2919	36.0
391.35095	44.0
392.25586	20.0
392.28793	26.0
392.35568	55.0
393.30307	47.0
393.37769	23.0
395.29373	31.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H7I
PEPMASS=393.299835
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -42.0107; sirius atomic difference: -7C, -2H, 2N, 1O; buddy atomic difference: -2C, -2H, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H7I
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H7I
SCANS=1049
ADDUCT=[M+H]+
EXACTMASS=392.292535205078
FORMULA=N/A
SPLASH=splash10-0560-2679000000-9019dbeea378e0369bf5
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
43.05336	70.2
45.03386	136.9
51.02266	103.8
55.01821	68.3
55.05483	85.2
56.19165	10.0
57.07006	226.1
68.0575	33.1
69.06879	436.6
71.08372	500.3
79.05315	131.0
81.06953	566.0
81.10299	27.0
83.08488	200.2
85.06475	269.0
85.09889	79.7
86.74099	6.0
93.06951	186.6
95.08496	123.0
97.06154	89.1
97.10274	33.0
99.04444	83.7
99.07975	229.4
106.07353	31.4
107.08488	260.9
109.1004	166.2
115.0758	329.3
115.11822	11.7
119.08543	191.7
121.06663	50.8
121.10004	291.7
121.14384	9.0
123.1153	244.9
125.09365	84.8
127.07088	124.0
128.06105	56.8
129.07051	62.2
129.2753	57.1
130.4341	30.7
131.08614	143.9
133.10321	33.6
135.08984	81.8
135.11765	171.9
136.11707	14.0
137.05589	28.0
143.08266	190.1
144.08972	50.8
145.10112	411.6
145.14546	7.0
147.07939	199.6
147.11607	566.8
147.15907	8.5
149.09538	20.0
149.13232	396.8
150.13811	124.2
151.11098	102.1
155.00923	120.9
157.09839	92.1
157.60838	44.0
159.11755	377.6
160.11584	51.7
161.09476	105.9
161.12965	335.4
161.17361	14.6
163.1123	89.3
163.15028	192.5
163.19949	5.6
163.29988	8.0
165.15784	43.3
171.11598	204.6
173.13098	208.2
173.17708	8.0
175.14734	477.6
176.15652	13.7
177.12479	92.8
177.16472	132.6
179.10579	104.8
179.14055	293.1
181.10037	95.1
181.11751	74.5
183.11417	118.7
184.07065	398.8
184.1452	6.0
185.11423	89.7
185.13358	100.6
187.14537	494.0
187.20638	8.3
187.38274	76.0
187.68761	62.1
188.11145	30.0
189.12563	145.6
189.16312	88.4
191.13744	26.0
192.18381	65.8
193.11789	101.1
195.13718	123.4
195.17265	90.3
199.10408	25.8
199.53653	51.1
201.12593	16.1
201.16255	79.8
203.13818	40.1
203.1797	217.0
205.00609	50.4
205.1563	141.0
205.19112	297.2
205.25513	10.1
207.13643	136.6
207.17137	55.9
207.37302	34.1
213.12509	99.3
213.16301	104.6
214.16837	52.5
215.1741	114.4
217.15326	60.3
217.19008	152.3
217.37628	20.5
218.14101	21.0
219.20811	699.0
219.26207	8.0
221.15228	275.1
222.22992	93.2
223.5434	19.8
227.1434	26.6
227.17891	183.0
229.17606	156.0
229.1945	174.9
229.83467	27.7
231.17229	229.8
231.21089	1080.0
231.33263	40.2
232.07474	18.5
232.17293	71.6
232.21507	139.4
233.22156	84.5
235.15831	30.0
235.23833	18.0
235.53294	20.5
236.85832	59.3
239.17812	107.3
241.1949	351.9
242.1096	29.6
245.18832	94.7
245.22476	165.5
245.52008	49.1
249.18433	180.0
251.20122	97.1
251.23111	9.2
255.20668	149.5
255.86633	76.3
255.89166	18.3
259.2027	279.3
259.51599	29.2
261.18674	79.1
261.2218	157.3
261.26572	11.3
263.20197	67.3
264.2041	96.6
265.18213	22.1
265.21133	91.0
268.71829	10.9
269.1911	167.5
269.22543	13.4
273.2265	35.7
274.48199	17.7
277.21545	718.2
277.72937	21.0
277.77017	23.0
279.22186	84.0
283.20233	35.1
285.21637	87.4
285.27051	6.5
285.4397	9.8
286.18738	61.5
287.2746	660.1
288.26505	18.4
288.51318	13.2
289.21115	255.1
289.24661	38.1
289.28119	17.4
291.22891	618.4
295.24503	223.4
295.30969	9.0
297.21957	31.0
297.25665	476.7
297.32144	10.1
298.4595	25.5
301.20868	229.2
301.24661	96.7
301.28754	92.6
301.60623	7.2
303.21658	92.1
305.17444	147.5
305.22211	124.2
307.26022	59.3
311.26901	112.5
313.24808	118.6
313.29517	70.3
315.26633	868.3
316.26971	56.2
322.40637	12.7
323.11829	53.0
329.24109	132.2
329.28049	379.0
330.11746	100.1
330.28244	202.5
330.3381	5.1
331.26514	268.8
333.27747	2430.1
333.37781	16.1
333.47971	34.2
334.28207	483.7
339.22824	70.6
339.26804	444.9
339.33459	13.0
347.29367	1196.9
347.3577	18.0
347.38965	6.2
347.68832	9.1
347.86929	29.6
348.08978	27.0
348.30032	125.0
357.27484	2333.0
357.91821	64.0
357.98825	26.6
358.14792	70.2
358.28476	32.0
361.27753	65.1
375.1618	46.8
375.28809	2068.0
375.9545	37.1
376.29166	93.0
376.8598	63.7
377.20963	56.0
393.18207	35.7
393.20871	184.5
393.28952	229.0
393.32471	98.0
393.38657	6.0
488.685	13.0
561.41718	17.2
741.80817	27.0
992.41541	47.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H7J
PEPMASS=393.299835
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -42.0107; sirius atomic difference: -2C, -2H, -1O; buddy atomic difference: -2C, -2H, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H7J
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H7J
SCANS=1050
ADDUCT=[M+H]+
EXACTMASS=392.292535205078
FORMULA=N/A
SPLASH=splash10-0a7j-3569000000-f9c32c7e20d56997c5b2
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
27.95424	11.6
39.02233	7.2
41.03917	140.8
41.05395	10.1
41.06523	5.1
43.01877	276.1
43.04418	14.2
43.05483	324.8
43.77987	23.6
57.07067	543.8
58.07355	233.8
58.1021	17.2
58.11209	6.5
62.98295	152.7
67.05254	202.1
67.09129	16.0
69.06935	123.9
69.32568	19.1
71.08343	104.0
72.26341	91.1
77.03764	224.4
79.05559	46.3
81.06748	226.5
83.08491	282.5
83.38627	14.1
84.04953	130.6
85.10016	165.6
93.06994	20.3
94.07007	36.0
95.0447	99.6
95.08654	647.7
97.06297	102.5
97.0993	50.3
98.98096	113.6
99.01044	5.1
99.08019	318.2
104.10577	33.3
105.06986	249.0
105.10869	8.0
106.07304	155.4
107.08601	86.0
108.09045	153.1
108.1339	5.5
109.09969	478.6
119.08459	533.0
121.06467	127.1
121.09706	141.4
123.07874	118.1
123.11691	84.3
129.08714	35.0
131.08215	111.2
132.08792	70.9
133.06136	153.2
134.10376	173.0
134.15639	5.1
135.11285	63.2
136.11716	79.2
141.09044	69.7
142.07672	107.2
144.77679	25.5
148.12032	25.5
149.13097	60.6
151.10936	186.9
151.14555	95.1
153.12518	75.6
155.01091	227.2
157.09628	66.3
158.22615	15.4
159.07442	89.4
159.11652	126.4
160.74312	18.4
161.13095	293.4
161.18654	26.0
161.60655	48.0
161.80516	33.4
161.86275	19.3
162.63464	12.7
163.14423	209.1
165.15778	25.0
166.12939	240.4
166.15678	28.2
169.0977	257.3
169.15555	9.0
171.11337	172.9
172.07999	50.0
173.09338	77.8
173.13176	263.0
173.96806	14.1
175.11026	26.7
175.14519	348.0
175.1922	38.7
177.08968	43.4
177.12146	54.9
181.15404	86.7
184.07057	31.1
185.12968	59.6
187.14368	146.9
189.12389	35.1
189.16341	186.9
189.909	12.1
192.01215	36.0
195.12971	27.1
199.14526	168.7
199.17726	10.3
199.98962	18.5
201.16194	250.9
203.14343	87.4
205.15367	110.5
205.19464	160.8
207.09259	68.3
207.1328	19.8
209.14336	131.8
213.16176	23.3
217.15601	87.0
217.19269	398.2
219.20491	180.3
220.30338	11.0
221.15288	288.8
223.17181	48.2
227.14459	208.2
227.17764	406.9
229.19446	141.5
231.13866	167.0
231.16484	164.2
231.20897	954.7
231.43477	24.5
232.17638	7.1
233.18909	106.2
235.16512	102.2
235.20619	8.0
239.23074	67.0
241.19597	235.9
243.16818	95.2
243.21509	83.9
245.18848	90.8
245.82498	37.7
246.22858	26.1
249.18469	428.2
251.12567	60.2
253.18529	57.0
255.11484	63.1
255.20778	133.3
257.18356	137.6
259.1712	124.3
259.2048	260.6
259.2695	5.2
259.61108	23.1
261.78531	16.7
263.18781	128.1
265.21521	95.8
269.18396	41.0
269.21783	111.2
271.23572	62.4
271.28772	13.0
272.80829	71.5
273.17001	25.2
273.21844	169.3
273.27899	5.0
277.21478	204.6
278.34967	35.3
279.22855	77.9
279.24426	55.0
283.20044	91.0
285.22296	48.8
287.20404	197.0
287.26895	344.2
291.22815	276.1
295.23822	31.4
297.25662	394.3
297.32126	5.0
301.215	93.9
301.29153	19.6
309.24106	220.0
309.32486	6.0
311.27356	350.8
313.25116	32.4
314.24667	118.0
315.26767	883.7
315.57059	38.9
316.26804	129.4
317.08667	18.2
319.23611	87.9
319.59286	56.4
323.22119	96.0
324.22174	15.3
325.23892	89.6
329.28317	738.0
329.37988	9.9
330.28015	113.6
331.26099	211.8
331.33072	9.1
332.2673	57.0
333.27661	1506.0
333.80313	25.1
334.15134	30.3
334.27597	97.6
337.14484	38.9
338.14694	90.5
339.2637	288.7
340.26926	112.1
340.78696	32.0
343.48859	6.4
346.96814	32.6
347.06525	41.1
347.29364	1283.7
347.55154	22.4
348.29819	274.0
350.55295	15.0
351.48526	41.9
352.26901	56.8
357.2319	26.1
357.27609	2397.5
357.37155	8.0
357.7009	15.7
357.82266	12.8
363.20554	35.0
373.43045	44.2
375.12698	100.9
375.28564	1237.7
375.6507	18.4
375.89743	18.0
376.28476	21.4
377.52225	128.5
393.22766	49.3
393.30066	173.7
393.34113	293.9
393.97983	49.3
394.27097	140.0
447.72437	216.7
703.18005	107.3
713.7243	27.8
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H7K
PEPMASS=393.299835
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -42.0107; sirius atomic difference: -2C, -2H, -1O; buddy atomic difference: -2C, -2H, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H7K
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H7K
SCANS=1051
ADDUCT=[M+H]+
EXACTMASS=392.292535205078
FORMULA=N/A
SPLASH=splash10-057i-3889000000-93a797f59bfcc67ba01f
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
33.56452	20.0
41.03872	256.3
43.01689	94.0
43.05427	288.0
43.08226	48.7
45.03352	78.0
55.05501	886.5
57.07017	264.3
57.09822	18.7
67.05353	18.2
69.07093	229.8
69.25898	21.3
71.08589	760.0
71.21204	23.2
72.63628	23.1
76.99448	13.7
77.03482	194.6
77.05994	7.5
77.25002	23.5
79.05398	235.0
79.08074	7.6
81.02161	34.3
81.06911	390.9
83.08249	147.7
83.10624	31.4
85.06467	240.9
85.10193	127.6
86.10399	41.4
91.05431	58.0
93.06731	237.4
95.04874	340.1
95.08559	564.5
97.06319	156.1
97.09969	106.0
97.40097	48.4
99.07938	554.0
99.31506	31.0
99.32478	11.2
100.68954	13.6
101.46427	51.4
105.06908	437.1
105.11573	10.0
107.08566	322.1
108.08915	86.6
109.10068	538.2
109.13959	13.1
111.07937	273.0
113.05736	173.3
113.0911	8.0
115.07434	263.2
119.08347	371.5
121.06477	115.3
121.10017	420.3
121.14458	20.1
123.07893	100.2
123.11462	213.9
123.16148	7.0
124.99635	255.9
125.05969	26.6
125.13127	72.0
129.08968	165.0
131.08463	117.0
133.10065	541.9
134.85832	24.1
135.08099	146.1
135.11615	661.8
137.05824	276.1
137.09367	42.6
137.13292	498.0
139.00456	26.9
139.11037	107.3
142.07635	100.3
143.08284	371.4
143.13063	10.0
145.10129	285.0
145.13916	8.3
146.10025	48.3
147.11577	300.5
147.16516	7.1
147.28751	5.1
149.09442	245.3
149.13113	468.9
149.18443	10.1
151.11194	367.6
151.14944	228.4
151.60736	5.3
152.11183	143.5
152.15527	9.1
153.06602	27.6
155.0088	554.4
155.05405	8.2
159.11707	229.4
161.09364	239.4
161.13272	427.5
161.43369	36.1
163.01591	133.1
163.07166	49.9
163.14713	309.5
167.08716	49.9
167.1037	192.2
171.11687	126.7
171.41472	12.4
172.12276	113.4
172.14876	15.0
173.13226	351.3
174.13695	62.5
175.10394	54.6
175.14671	985.9
176.15361	17.2
177.162	73.1
181.11841	27.0
185.13269	162.3
187.14978	146.4
189.16269	146.1
190.10381	10.8
191.14021	44.5
193.11963	327.1
193.1478	42.0
193.77383	89.0
195.13495	106.2
197.13091	120.5
199.14641	517.8
199.1963	14.6
201.09111	33.1
201.16141	133.0
201.51544	12.0
203.10367	332.1
203.13953	170.3
205.11665	134.4
205.16039	270.0
205.19218	346.4
205.98837	24.7
207.78857	14.0
209.14745	62.6
209.39079	35.2
211.36041	5.6
212.14565	110.1
213.12312	118.7
213.16069	147.3
215.17503	161.4
217.12375	6.3
217.19202	287.1
217.28079	25.8
218.19385	63.5
219.16847	29.2
219.20612	100.6
219.84402	17.2
221.15529	367.0
221.21861	49.0
222.07669	30.5
223.16206	133.1
227.17064	182.4
229.15495	50.6
229.19261	475.5
230.98526	90.5
231.20952	1314.3
231.27585	19.0
231.77325	7.0
232.21182	65.0
233.14691	74.6
233.2225	56.8
235.16727	303.0
235.34258	17.4
235.83572	25.0
236.04405	12.1
237.14328	25.5
239.01407	75.2
239.17146	73.4
240.14362	12.1
241.15164	20.1
241.19659	468.4
242.19113	187.1
243.20558	169.2
245.1842	220.8
245.22502	191.1
246.86703	29.3
247.14014	106.2
247.19583	225.2
247.25529	13.0
248.14452	20.0
249.17883	378.4
251.20244	21.4
255.1779	88.8
255.20689	99.6
255.69135	30.5
257.18915	87.6
257.224	119.0
257.62552	10.1
258.83127	23.2
259.20602	582.8
261.18213	23.3
261.22	113.3
262.22031	80.7
263.16034	84.4
263.20038	232.6
263.8783	6.6
265.21448	205.6
265.53897	48.2
268.45712	126.7
268.52231	9.1
271.20172	51.2
273.185	210.7
273.22308	202.5
273.54993	87.5
275.19846	239.4
275.26273	5.4
277.18021	143.4
277.21609	2014.4
277.70581	31.2
278.10114	60.3
278.21362	106.4
279.23001	262.1
282.77051	5.0
285.25803	36.8
287.2417	88.2
287.27261	604.8
287.33838	10.2
289.20828	96.3
290.22226	30.0
291.19635	152.5
291.22385	259.0
291.27777	12.0
291.69351	19.7
292.07822	18.4
293.23969	15.5
295.24457	258.4
295.29791	12.4
296.20035	39.5
297.25446	427.4
297.67429	24.2
298.01703	31.0
301.21622	72.8
302.47406	12.2
304.08054	18.0
308.25577	52.2
311.16705	121.9
311.26865	257.7
312.02808	52.3
313.2518	343.1
314.56085	41.6
315.26593	1560.1
315.6297	45.9
315.99652	29.2
316.05194	28.3
316.27005	143.5
316.68765	12.2
321.25577	44.5
322.83289	34.0
324.07755	57.1
326.45456	49.8
327.22217	57.3
329.28302	635.1
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330.54056	25.9
331.25934	507.0
331.29333	209.7
331.93451	7.2
332.26752	86.5
333.28033	2137.5
333.7457	8.0
334.09616	59.2
334.27969	582.8
339.26584	758.9
346.97281	36.8
347.2464	19.0
347.29147	1471.9
347.35519	24.2
347.58096	30.8
347.62881	26.0
347.79715	34.2
348.29108	331.3
349.3045	134.8
355.3429	25.8
357.27527	2620.1
357.55298	50.3
357.85028	8.2
357.93564	6.0
358.28067	205.3
359.98486	33.3
360.2388	5.2
375.2876	2235.0
375.35941	32.6
375.64352	20.2
375.78528	22.7
375.819	22.0
376.2847	46.0
376.3963	17.0
393.20093	21.0
393.26187	64.0
393.29401	136.2
394.20886	60.1
394.28098	54.2
430.7121	27.0
438.03146	95.5
443.12708	18.6
447.00195	135.0
535.82581	19.1
730.41797	38.8
765.53131	14.5
1007.88245	65.3
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H7L
PEPMASS=393.299835
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -42.0107; buddy atomic difference: -2C, -2H, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H7L
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H7L
SCANS=1052
ADDUCT=[M+H]+
EXACTMASS=392.292535205078
FORMULA=N/A
SPLASH=splash10-0561-2479000000-99a30a9e94586276cc3f
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
41.48581	122.0
43.05473	693.8
45.03299	112.5
55.0178	201.1
55.05411	476.2
55.08163	6.1
57.06907	397.3
57.09833	5.0
67.05441	566.3
68.05943	8.7
69.07011	788.9
71.08524	896.5
71.13266	20.0
79.05343	132.6
79.25043	21.1
81.07039	262.5
83.08384	119.5
85.06424	342.6
85.10117	219.8
85.46147	26.6
87.0434	178.3
91.05288	377.0
92.05985	197.2
93.06892	314.9
93.2693	12.1
95.08691	573.4
95.13192	8.1
96.08778	17.0
97.06393	287.1
97.10063	316.0
97.31889	11.3
98.98063	139.7
99.0418	62.0
99.08127	261.7
105.07099	223.7
107.08633	311.1
107.11488	15.0
108.04121	144.6
108.08886	5.0
109.06391	35.2
109.10114	146.3
111.07973	133.9
111.11397	207.9
113.06013	217.4
113.09534	42.2
117.06922	215.2
119.08383	320.9
121.10128	534.7
121.14972	12.4
123.0797	66.1
123.11671	43.8
123.72201	8.0
124.88515	41.4
125.09319	148.3
127.0722	132.9
129.06616	102.2
133.09958	488.1
133.3085	19.1
135.07904	222.0
135.11559	429.2
135.38069	52.0
137.12703	107.3
137.30457	12.5
139.07452	158.0
139.11185	195.0
139.1526	6.2
141.07207	137.6
141.09792	37.1
143.08601	114.1
145.09976	365.1
147.07925	56.7
147.11722	726.0
149.09781	102.1
149.13098	614.9
149.17618	21.0
149.43538	15.0
151.07611	118.8
151.11075	88.0
151.14761	199.8
151.18782	6.1
151.35876	17.1
153.06953	142.5
153.12419	100.0
155.0088	39.5
155.08478	154.9
157.09932	192.9
159.07892	51.1
159.11441	59.1
161.0966	239.3
161.13138	775.1
163.06912	34.0
163.11014	263.7
163.14639	421.6
163.42632	7.2
165.08781	124.4
167.10428	87.0
169.0815	77.0
169.10075	334.5
169.15668	8.4
171.1122	119.7
172.12157	104.2
173.13179	468.5
175.11203	111.8
175.14792	922.3
175.21429	7.3
177.08908	132.0
177.16623	30.2
177.54689	29.6
179.10056	152.5
179.177	154.3
179.21901	8.1
179.23769	6.2
181.15733	22.7
183.11794	10.1
185.09393	92.3
185.13396	438.1
185.18497	32.0
186.1282	86.2
187.14578	757.9
187.20518	7.4
189.0912	87.7
189.12894	59.3
189.16232	778.2
190.43666	49.0
191.17719	83.2
193.12494	175.5
193.16014	68.3
195.06314	44.3
195.11722	90.8
195.51469	13.5
196.15166	26.3
197.1281	103.2
199.14723	46.3
200.11621	59.0
201.12599	41.2
201.16283	548.3
201.21466	14.0
203.14572	78.9
203.18056	374.3
203.2473	10.3
203.38052	13.3
205.11568	19.0
205.15221	87.3
205.19618	434.0
205.26334	8.4
207.13612	785.2
209.15285	246.0
209.20883	6.1
210.1335	56.4
210.15724	126.1
211.14211	57.5
212.67033	51.8
213.16472	100.9
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215.2386	17.0
216.9817	39.0
217.12036	33.0
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217.19273	407.0
218.19583	9.3
219.13672	151.2
219.21016	296.7
219.26758	7.0
219.32814	43.6
219.60223	9.0
220.17963	55.0
221.15453	247.9
221.22029	54.1
223.1469	84.4
223.16774	119.0
223.24503	10.0
225.16234	97.8
226.1714	118.9
227.12918	113.1
227.17868	1153.5
227.42314	14.6
229.15613	165.3
229.19377	487.4
231.13542	81.0
231.1716	653.1
231.20871	1749.8
233.18938	75.4
233.22508	119.0
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235.1264	80.0
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239.74561	17.8
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245.14922	60.0
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245.2244	957.2
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246.51236	10.3
247.16881	121.1
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249.18738	286.5
250.18762	86.2
251.19922	179.0
251.67767	9.6
253.1895	13.1
254.15532	65.6
255.18254	130.6
255.20639	447.2
255.26463	19.1
255.77623	15.1
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258.19666	100.5
258.22922	63.0
258.25333	11.4
258.8241	61.7
259.16687	204.3
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260.2092	159.3
261.17709	45.2
261.22287	100.1
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263.1557	37.3
263.19891	798.3
263.29425	35.3
264.19937	62.8
265.21579	215.1
266.047	58.9
269.18347	100.5
270.08344	17.6
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276.80859	18.0
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279.0806	21.6
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281.23416	63.3
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283.2048	79.4
283.23834	79.2
285.25403	110.6
287.19543	279.3
287.23462	47.1
287.27243	931.6
287.51556	25.2
287.66385	16.4
287.89343	12.4
288.05322	52.7
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299.26132	16.1
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303.82114	85.2
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314.25861	85.2
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319.22198	96.0
320.0845	5.0
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323.21756	34.1
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324.02301	56.9
327.04578	64.8
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330.05875	18.2
330.29263	16.1
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331.26279	1423.4
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331.58118	9.7
331.78174	14.3
331.87445	21.2
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348.1568	10.0
348.25183	34.1
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349.31015	177.6
351.53683	37.1
355.30234	17.0
355.99765	12.0
356.18835	27.1
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357.44272	13.2
357.56299	9.8
357.60489	10.8
357.68628	31.2
357.84387	26.1
357.88327	14.2
358.0014	64.3
358.03885	24.0
358.19492	12.8
358.2587	110.2
358.28381	69.5
361.17569	13.2
362.31104	55.1
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366.12073	5.1
375.28946	3559.8
375.40472	22.1
375.46658	10.9
375.8327	25.1
376.29352	312.7
393.15121	29.0
393.23212	83.1
393.28589	421.7
393.35516	212.8
394.19647	92.0
394.2438	163.4
403.45108	18.0
539.40204	46.4
589.15564	37.7
672.92395	52.7
782.56616	8.4
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H7M
PEPMASS=393.299866
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -42.0106; sirius atomic difference: -2C, -2H, -1O; buddy atomic difference: -2C, -2H, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H7M
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H7M
SCANS=1053
ADDUCT=[M+H]+
EXACTMASS=392.292565722656
FORMULA=N/A
SPLASH=splash10-0560-2689000000-ae9f995a25ae59c42cc6
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
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55.18704	24.2
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69.11112	16.1
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73.0655	123.5
73.08669	7.2
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81.24109	23.8
82.07335	87.1
83.0498	225.0
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83.29043	30.2
84.08982	64.1
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85.10151	326.3
91.05255	265.5
91.08813	15.0
93.06878	407.7
93.10789	56.1
95.05013	45.1
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97.06369	204.8
97.10236	76.5
97.30773	24.7
98.06776	65.4
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101.43515	18.3
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107.08475	618.5
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111.15647	11.4
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119.08575	683.8
120.08905	160.1
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121.13521	11.0
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123.21468	33.1
124.71694	23.3
125.05899	197.7
125.08688	18.1
127.05126	89.4
127.07359	81.1
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129.06749	55.8
129.08842	34.1
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133.1013	602.3
133.42697	27.3
135.0787	50.5
135.11681	527.6
135.16441	9.0
135.79964	60.4
136.83089	8.0
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137.12822	224.0
137.36224	37.2
139.0771	79.2
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147.16306	8.1
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148.1198	23.6
149.0956	190.1
149.13094	486.9
149.20872	6.1
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149.44669	25.1
150.14052	14.3
150.29814	6.0
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151.41399	33.8
153.09058	577.3
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155.00912	75.4
155.19327	16.0
157.10088	137.3
159.07745	78.6
159.11359	279.9
161.09616	133.8
161.13063	1493.0
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162.13562	185.2
163.10989	284.6
163.14369	79.1
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165.16275	104.0
167.14507	51.0
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169.12373	153.8
169.1618	12.4
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185.1301	261.7
187.11179	30.4
187.14729	368.6
189.08966	98.2
189.1214	298.3
189.16141	271.2
189.45709	21.1
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191.14165	348.0
191.19383	5.0
191.46799	30.0
191.69421	9.1
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193.15686	88.0
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197.16684	13.8
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203.18036	352.6
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205.15437	187.4
205.19417	198.8
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213.16055	112.5
215.0947	113.9
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215.347	57.1
215.563	11.1
216.18159	128.1
217.12326	66.6
217.15518	317.0
217.19469	501.1
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218.1938	280.2
219.17397	139.2
219.20717	313.0
219.24451	14.0
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220.95558	30.7
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232.25478	13.1
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241.19186	726.4
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243.17493	90.4
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255.20897	264.3
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269.1843	54.8
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273.99551	14.3
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277.2142	2117.4
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283.20721	100.4
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393.17807	26.3
393.24762	64.2
393.30139	326.8
393.56223	29.1
394.18997	76.2
394.20972	49.5
394.27988	26.4
394.33521	46.2
401.58475	25.0
491.45795	70.5
526.1792	11.0
699.93048	9.1
719.32446	77.2
850.81274	9.1
1087.07996	96.6
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H7N
PEPMASS=393.299961
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -42.0105; sirius atomic difference: -2C, -2H, -1O; buddy atomic difference: -2C, -2H, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H7N
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H7N
SCANS=1054
ADDUCT=[M+H]+
EXACTMASS=392.292660730308
FORMULA=N/A
SPLASH=splash10-003r-3968000000-4b1188fc895a823d31e7
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=N/A
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
55.05419	13.0
69.06911	13.0
79.05807	26.0
81.07012	26.0
86.09814	13.0
93.07151	26.0
95.08681	26.0
107.08604	26.0
119.08794	13.0
125.0	13.0
131.086	13.0
135.11421	13.0
145.10413	13.0
149.02322	13.0
150.03192	13.0
151.02319	13.0
157.11015	26.0
161.13152	13.0
171.11797	13.0
174.12994	40.0
175.13231	40.0
175.14539	13.0
177.16632	13.0
184.0721	53.0
199.14587	13.0
205.19292	13.0
221.15446	13.0
227.17946	13.0
231.21031	53.0
236.23087	13.0
239.18388	13.0
245.19139	13.0
262.25235	26.0
273.22549	26.0
277.21375	13.0
291.23389	26.0
295.24179	13.0
297.25235	26.0
315.26566	40.0
329.28738	26.0
331.26395	13.0
333.27997	79.0
340.36469	13.0
347.29483	26.0
357.28152	66.0
375.28693	53.0
393.29504	13.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H7O
PEPMASS=393.299989
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -42.0105; sirius atomic difference: -2C, -2H, -1O; buddy atomic difference: -2C, -2H, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H7O
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H7O
SCANS=1055
ADDUCT=[M+H]+
EXACTMASS=392.292688810835
FORMULA=N/A
SPLASH=splash10-003r-1956000000-b10328e2dc320d468327
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=N/A
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
57.06683	7.0
69.07162	20.0
71.08527	7.0
79.05323	7.0
81.06777	13.0
83.08578	13.0
93.06901	7.0
95.08566	13.0
96.07994	7.0
105.06998	7.0
107.0863	7.0
119.08361	13.0
121.10052	13.0
125.0003	26.0
131.0863	13.0
133.10095	13.0
135.08334	7.0
144.08369	13.0
147.11746	7.0
149.02359	13.0
149.12878	7.0
150.0271	13.0
157.10168	7.0
160.10794	7.0
161.13191	13.0
163.14812	26.0
171.11099	7.0
173.13275	7.0
174.12851	53.0
175.129	59.0
175.14955	20.0
184.07254	138.0
185.07234	7.0
186.07675	7.0
187.1496	7.0
189.16461	7.0
191.17871	7.0
195.13628	7.0
199.14436	7.0
213.16444	20.0
215.14261	7.0
215.1799	7.0
217.15697	7.0
217.19235	7.0
219.21416	7.0
221.15501	7.0
227.18001	13.0
229.18994	13.0
231.21086	20.0
233.22772	7.0
236.23361	33.0
241.19624	7.0
245.23402	13.0
255.21214	13.0
259.16495	7.0
259.20587	13.0
262.25528	26.0
263.16876	7.0
263.20084	7.0
264.27438	20.0
269.22739	7.0
277.21677	7.0
279.24063	13.0
287.27563	7.0
291.22253	13.0
295.23767	7.0
297.26526	26.0
311.27637	13.0
313.24823	13.0
314.28406	7.0
315.26642	26.0
329.28818	20.0
331.2699	13.0
333.27563	46.0
339.26932	40.0
347.29568	40.0
357.28241	72.0
375.29333	66.0
393.21478	20.0
393.29602	13.0
393.33524	7.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H7P
PEPMASS=393.299987
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=33.33
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -42.0105; sirius atomic difference: -2C, -2H, -1O; buddy atomic difference: -2C, -2H, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H7P
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H7P
SCANS=1056
ADDUCT=[M+H]+
EXACTMASS=392.292686614948
FORMULA=N/A
SPLASH=splash10-05mp-9305000000-864558e679a88ac1b22f
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
50.11828	1848.0
53.00322	1762.0
53.01711	1858.1
54.14977	2278.3
55.05524	9496.5
57.07077	5782.9
57.41846	1678.3
67.05508	5320.5
69.0707	6968.0
69.26534	2095.4
71.08654	3681.9
75.07526	1783.9
77.0155	2027.9
79.05518	4905.9
81.07066	8020.3
86.09731	4881.6
93.07053	6873.3
95.08627	6944.2
95.0917	2171.6
97.102	2619.5
105.07069	5522.7
107.08604	3524.2
119.08623	7611.5
121.10175	3864.5
131.08588	2416.7
133.10178	2173.9
145.24657	1993.4
184.07355	5286.3
257.89682	2015.9
301.793	2526.9
320.17667	2168.2
329.2829	3464.6
347.29486	8249.9
357.27936	6306.8
375.28955	11181.3
393.30093	18032.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H7Q
PEPMASS=393.299995
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -42.0105; sirius atomic difference: -2C, -2H, -1O; buddy atomic difference: -2C, -2H, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H7Q
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H7Q
SCANS=1057
ADDUCT=[M+H]+
EXACTMASS=392.292695422363
FORMULA=N/A
SPLASH=splash10-053s-2579000000-87bc1380b52aa86df52f
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
43.05396	87.7
43.17073	32.1
43.50165	31.0
51.89251	93.4
57.03289	268.5
57.0693	656.0
57.09664	9.0
67.05434	202.0
69.06944	712.6
69.09409	21.0
69.19514	24.3
71.05	21.0
71.08596	726.8
71.11484	14.0
72.08887	290.8
80.40553	26.2
81.06924	1014.0
81.36581	33.2
82.07065	108.4
83.08862	251.8
85.06331	140.1
85.10025	83.0
91.05428	164.6
93.07105	312.5
93.09985	14.9
95.0852	450.3
95.13059	8.4
96.08719	81.0
97.06457	144.0
97.10094	274.9
98.98276	95.9
99.07991	586.8
101.05907	189.9
102.03845	23.4
105.0684	124.5
107.05054	259.6
107.08358	388.2
109.10091	653.3
109.33169	16.1
111.08104	348.5
111.11488	103.7
113.09425	38.5
113.99161	33.1
115.07694	165.1
115.11331	7.0
119.08448	62.3
121.06362	131.0
121.10349	323.3
123.07674	54.9
123.11571	360.0
123.14776	24.9
123.16234	5.2
124.12041	129.0
125.0579	88.9
125.09359	100.2
125.41687	20.4
127.07235	169.9
127.10734	36.8
129.06885	95.3
131.08478	100.8
132.09076	77.1
133.10033	647.4
133.13237	14.5
135.11646	386.0
137.10013	135.0
137.13177	129.8
137.32135	57.6
139.07556	209.1
145.10062	16.1
147.11493	707.2
147.14891	26.2
148.11902	73.6
148.35098	42.0
149.09407	136.2
149.13074	826.0
149.46022	25.0
151.07555	36.0
151.1443	94.2
155.0101	147.5
155.10201	44.5
157.09901	155.3
159.08293	75.2
159.11528	340.3
161.09125	70.5
161.13368	642.0
161.17928	12.1
163.10895	75.1
163.14647	259.0
165.12842	64.3
167.14119	42.8
171.11821	71.1
173.1329	315.3
175.14845	902.7
175.20007	25.3
175.3335	13.0
176.15068	25.6
177.12488	34.3
177.16101	160.1
179.103	198.7
179.14005	143.2
181.09268	17.9
181.11914	101.5
181.15944	119.7
184.07416	85.9
185.1346	354.1
187.1501	188.7
189.09166	121.1
189.12926	104.8
189.16176	356.7
189.27174	31.4
190.09486	94.0
190.12935	124.3
191.14029	131.3
191.17674	303.1
191.22853	18.1
192.02737	20.3
193.12054	303.7
193.15018	33.5
193.19585	13.2
193.3213	15.4
195.14011	163.8
197.01414	85.1
197.1282	103.0
197.58073	32.9
199.11331	74.1
199.14992	271.6
199.25542	11.1
201.12364	228.4
201.16336	86.5
203.14352	243.8
203.17653	437.1
203.23242	5.0
204.18021	73.4
205.16086	213.4
205.19267	135.2
205.70876	10.7
207.04182	32.0
207.13817	396.2
207.17117	123.9
207.66777	27.0
208.13757	42.9
209.13062	260.1
209.1864	9.8
211.02887	30.0
211.14989	54.1
213.16223	213.5
213.47592	44.0
215.14703	38.9
215.17844	96.3
215.78922	30.1
217.12161	150.6
217.19536	703.5
217.3857	13.1
217.53955	6.0
218.05789	25.0
221.15521	221.2
223.16811	129.8
225.16083	129.2
226.16856	17.2
227.14105	273.7
227.18138	782.6
229.12775	41.2
229.19069	140.2
229.61499	12.0
229.82846	15.1
230.19905	113.2
231.16972	69.4
231.21103	983.3
231.55563	21.4
232.21379	200.6
233.1888	118.0
233.22505	291.9
235.16992	193.5
235.20123	90.5
235.24269	41.4
237.18825	73.0
239.18019	175.0
240.24077	194.0
240.29388	5.0
240.46103	36.8
241.15392	334.0
241.19446	642.7
242.1595	122.9
243.17078	48.1
243.21391	46.6
245.1568	76.6
245.19064	241.2
245.22662	1036.9
245.28279	16.7
245.40416	17.2
246.1907	115.0
247.20578	83.2
247.24339	25.1
249.18002	162.8
249.2603	19.9
251.17966	24.0
251.19945	94.1
253.19098	6.4
255.21204	224.6
257.18851	383.8
258.24939	29.4
259.16666	165.0
259.20551	847.8
259.58856	96.3
259.80835	15.4
261.17825	106.6
261.21826	113.0
263.202	855.5
263.26517	15.0
264.20132	185.6
264.26443	6.2
265.18881	74.3
265.21542	152.0
265.25012	10.1
268.18134	163.6
269.23077	68.8
271.20743	67.2
273.1886	119.4
273.22052	535.7
273.25137	222.7
274.18896	128.2
275.20132	51.0
277.21661	877.7
278.21603	21.3
279.23404	53.6
282.19315	127.1
285.26028	107.0
286.84839	28.7
287.2016	184.2
287.27466	449.9
291.22949	650.3
291.30145	153.4
292.23111	78.8
292.26285	26.2
293.23468	66.5
295.24487	90.3
297.25714	1507.5
297.7262	40.4
297.76721	56.1
298.25632	53.0
301.21866	379.0
301.28455	54.1
301.79956	162.2
302.82269	71.2
302.89764	18.8
305.21115	73.2
305.25122	59.1
307.08032	62.8
311.27191	667.8
311.65808	47.0
312.28122	32.3
313.09637	41.1
313.24887	26.7
313.28983	121.3
314.24716	132.3
314.45233	23.3
315.26791	1808.9
315.34024	14.1
315.52551	20.1
316.26752	114.0
317.23969	28.7
319.1868	19.6
321.24564	226.5
322.11929	11.4
324.19559	39.9
329.1308	76.3
329.2807	736.0
330.2876	50.7
331.26358	837.6
331.33759	11.8
332.27591	17.7
332.98404	84.7
333.27795	4464.1
333.52524	23.8
333.55811	10.7
333.68384	38.4
333.76346	44.0
333.79825	23.6
334.03668	69.0
334.1066	12.0
334.27771	485.6
334.358	6.0
339.26587	718.3
343.98709	80.4
346.74051	19.1
347.22653	113.2
347.29407	3067.5
347.57532	12.2
347.85437	23.2
348.04248	20.0
348.23734	31.2
348.29593	342.4
348.8616	11.8
357.27841	4038.2
357.6647	86.1
357.72363	11.0
357.82718	14.7
358.27722	395.2
358.75748	23.1
361.23123	120.1
365.46408	34.4
371.23517	29.1
375.08322	26.1
375.23776	33.0
375.28885	2137.1
375.89896	31.8
376.08163	66.5
376.2475	129.8
376.64059	60.1
393.20267	136.5
393.23007	139.7
393.29898	218.2
393.33243	83.3
393.37677	59.4
394.18869	128.1
394.23236	16.0
396.21042	81.0
468.18326	15.3
492.80298	34.6
495.84152	31.6
542.13092	73.1
830.07507	17.1
1184.02637	106.8
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H7R
PEPMASS=393.299946
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -42.0106; sirius atomic difference: -2C, -2H, -1O; buddy atomic difference: -2C, -2H, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H7R
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H7R
SCANS=1058
ADDUCT=[M+H]+
EXACTMASS=392.29264588
FORMULA=N/A
SPLASH=splash10-0006-1729000000-09d8d91a77c303c1a990
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
46.76152	204.0
52.21207	288.0
54.39484	276.0
54.42124	116.0
59.86412	92.0
76.63794	240.0
78.14012	120.0
79.04949	256.0
81.16494	160.0
86.08353	184.0
89.04485	204.0
91.05114	388.0
91.31959	192.0
93.06911	400.0
95.08862	236.0
96.08643	316.0
97.06436	256.0
97.85918	144.0
105.07052	192.0
106.03871	204.0
106.07244	264.0
107.0865	428.0
109.06295	236.0
109.09946	336.0
111.04198	452.0
111.26413	188.0
115.04914	212.0
115.68114	136.0
116.05988	228.0
117.06782	316.0
117.39576	112.0
119.08394	200.0
121.07928	268.0
121.09897	500.0
122.06999	224.0
123.07927	544.0
123.11547	112.0
124.05245	308.0
125.0619	204.0
125.08636	496.0
129.06152	232.0
129.60863	192.0
129.85995	252.0
131.0565	280.0
131.08296	188.0
131.73553	240.0
135.08607	440.0
135.12007	220.0
137.06107	192.0
137.09132	264.0
137.22169	248.0
140.0726	208.0
141.02705	100.0
143.08119	176.0
145.0999	248.0
146.10254	156.0
149.0985	244.0
150.02583	228.0
151.0712	284.0
152.08052	252.0
155.08028	208.0
155.49472	148.0
157.10265	120.0
159.11476	292.0
160.12187	156.0
160.14954	184.0
160.33072	100.0
161.10944	272.0
161.13214	232.0
165.09068	888.0
165.12189	180.0
166.09631	272.0
168.95383	148.0
169.09772	248.0
172.9407	156.0
173.09236	180.0
175.112	240.0
175.14621	240.0
177.16454	208.0
178.61745	212.0
178.85397	100.0
179.10458	456.0
179.14227	416.0
180.13765	204.0
180.15633	196.0
182.10559	212.0
183.07365	240.0
183.11938	196.0
185.12621	248.0
188.11012	212.0
190.42145	200.0
191.14082	156.0
192.11494	312.0
193.15785	208.0
194.12326	104.0
195.11882	316.0
195.16881	288.0
196.08911	176.0
203.73648	152.0
205.16333	104.0
207.1384	112.0
208.14592	368.0
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359.34445	176.0
365.2963	220.0
374.22153	176.0
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377.30255	200.0
377.35052	240.0
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391.23978	208.0
391.59222	240.0
392.86777	240.0
393.16333	228.0
393.21326	144.0
393.29971	5920.0
393.36819	144.0
393.46295	336.0
393.54575	284.0
393.59247	156.0
394.30194	2496.0
394.36642	184.0
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396.5762	108.0
396.70685	168.0
397.01572	104.0
398.25244	100.0
409.71902	160.0
440.79025	108.0
582.19525	128.0
1503.70593	96.0
1604.42126	264.0
1770.49536	168.0
1822.51294	244.0
1902.2981	192.0
1971.84912	188.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H7S
PEPMASS=393.300627
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=29.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -42.0099; sirius atomic difference: -2C, -2H, -1O; buddy atomic difference: -2C, -2H, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H7S
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H7S
SCANS=1059
ADDUCT=[M+H]+
EXACTMASS=392.29332687
FORMULA=N/A
SPLASH=splash10-056r-0349000000-22013a6ac9ade68762a9
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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81.0717	51.0
83.0458	46.0
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96.09163	25.0
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100.08289	30.0
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108.08802	46.0
109.10213	84.0
111.08085	38.0
113.09416	35.0
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115.07615	41.0
117.07	50.0
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121.06245	57.0
121.11882	28.0
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125.05746	63.0
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137.13205	59.0
139.07426	30.0
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139.21628	31.0
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160.50554	21.0
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162.099	28.0
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197.1284	48.0
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393.18619	37.0
393.30182	700.0
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421.03513	55.0
457.26318	14.0
473.29025	17.0
600.50629	20.0
651.35291	43.0
804.69708	19.0
1964.87573	11.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H7T
PEPMASS=393.300082
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -42.0104; sirius atomic difference: -2C, -2H, -1O; buddy atomic difference: -2C, -2H, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H7T
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H7T
SCANS=1060
ADDUCT=[M+H]+
EXACTMASS=392.292781848789
FORMULA=N/A
SPLASH=splash10-003r-2978000000-f871bbadbd29328b5f42
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=N/A
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
55.05205	9.0
57.03249	9.0
69.07011	9.0
71.08849	18.0
81.07111	18.0
86.09779	26.0
93.06565	9.0
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105.06774	18.0
107.08548	18.0
119.08881	18.0
124.99925	18.0
139.07585	9.0
147.11269	9.0
149.02393	26.0
155.08313	9.0
159.11601	9.0
161.13214	26.0
163.15195	9.0
167.03757	18.0
171.11484	9.0
175.11041	9.0
175.14594	9.0
177.13113	9.0
184.07449	132.0
187.14767	18.0
195.14015	9.0
201.16455	9.0
203.1427	9.0
205.15683	9.0
215.17964	18.0
231.17393	9.0
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236.23747	26.0
241.19353	9.0
245.19363	9.0
245.22238	9.0
259.20743	18.0
262.25223	35.0
263.20007	9.0
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269.19409	9.0
273.22296	18.0
277.22293	35.0
291.19736	9.0
291.23834	18.0
297.25439	18.0
311.28256	18.0
313.25189	18.0
315.26508	35.0
329.28668	18.0
333.27667	35.0
339.27289	18.0
340.35605	9.0
347.2966	44.0
357.27521	53.0
375.28854	61.0
384.32285	9.0
393.2153	9.0
393.27411	9.0
393.33295	9.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H7U
PEPMASS=393.300366
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -42.0101; sirius atomic difference: -2C, -2H, -1O; buddy atomic difference: -2C, -2H, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H7U
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H7U
SCANS=1061
ADDUCT=[M+H]+
EXACTMASS=392.293066214048
FORMULA=N/A
SPLASH=splash10-0012-7935000000-2c0a46ab3af44acbfddf
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
50.78967	859.5
51.26138	800.0
53.39214	892.3
55.05474	1428.8
57.03397	912.2
57.07038	4979.6
58.70232	932.4
59.76043	826.9
62.55386	842.7
67.05459	2976.1
69.07022	3491.4
71.08586	5259.6
72.08916	1125.2
79.05436	1488.5
81.07014	5159.0
83.08576	2186.1
83.26218	1007.1
84.92901	904.2
85.06493	1409.2
85.1013	1249.6
85.54878	1226.5
89.05981	16288.9
91.05422	1061.3
93.06987	2072.6
95.08565	3379.0
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105.06999	2489.3
107.07053	1983.1
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109.10136	3336.7
118.64576	1076.3
119.08594	2745.8
121.10146	1922.9
122.25269	1134.2
123.08087	1291.1
123.11689	1993.7
131.08609	1859.8
133.08607	6319.2
133.10156	3499.9
135.11725	2349.1
143.08603	1313.8
145.10109	1349.0
147.0808	1212.8
147.11703	3279.9
149.02347	6664.6
150.02695	3179.7
152.83295	1189.2
154.19713	921.1
161.13258	3493.2
173.13234	1282.7
175.14839	4985.4
177.164	1224.2
187.14827	1589.0
189.16411	1651.7
194.67226	1044.3
195.12338	13168.4
217.19574	1938.9
221.15425	2139.8
231.17471	1471.7
231.2108	5670.3
232.21399	1339.9
241.19527	1575.7
255.21111	1965.8
273.22076	1607.4
277.21671	4029.6
279.23218	1758.6
287.2735	1246.5
297.25775	3121.6
298.26141	1287.0
311.27423	1413.0
312.13086	1080.4
315.09418	1174.5
315.26846	2869.2
325.16556	1265.0
329.28262	1257.5
333.27875	7523.0
334.28217	2652.8
339.26855	3741.6
347.29504	5511.4
357.27921	9440.7
358.28238	4343.8
375.28952	5195.8
376.29111	1928.7
377.32544	1530.0
395.2778	1418.1
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H7V
PEPMASS=393.300125
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -42.0104; sirius atomic difference: -2C, -2H, -1O; buddy atomic difference: -2C, -2H, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H7V
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H7V
SCANS=1062
ADDUCT=[M+H]+
EXACTMASS=392.292825071189
FORMULA=N/A
SPLASH=splash10-0arr-1976000000-17bf4e943f37bd1d59a5
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=N/A
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
57.06889	26.0
81.06787	26.0
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105.06881	40.0
107.04713	13.0
107.08221	26.0
119.0871	40.0
121.10094	26.0
129.06987	13.0
133.09496	13.0
135.07567	13.0
135.11508	26.0
137.13222	26.0
143.08401	13.0
145.0813	13.0
145.10341	26.0
147.11127	13.0
149.01909	13.0
149.13637	26.0
150.02432	13.0
151.02945	26.0
161.08966	13.0
161.13628	26.0
163.14711	26.0
171.11742	13.0
173.12807	13.0
174.12755	40.0
175.13364	26.0
175.14673	26.0
181.0999	13.0
184.07162	40.0
185.09833	13.0
187.11198	13.0
189.16177	26.0
199.14949	26.0
201.15784	13.0
203.14806	13.0
207.13351	13.0
213.16161	13.0
217.15828	13.0
217.19366	26.0
219.21132	13.0
225.16125	13.0
227.17717	40.0
229.19138	13.0
231.21233	40.0
241.15833	13.0
241.19124	13.0
245.18918	26.0
245.22235	40.0
247.20602	13.0
255.17097	13.0
255.21385	13.0
259.21219	26.0
262.25247	13.0
263.19574	13.0
269.18289	13.0
269.22229	13.0
275.19751	13.0
283.20309	13.0
287.27527	13.0
291.19089	13.0
291.22946	26.0
295.23737	13.0
297.25525	40.0
311.28116	26.0
314.26886	13.0
315.26627	53.0
329.2804	13.0
331.26471	13.0
333.27557	53.0
339.2641	26.0
347.29575	40.0
356.16202	13.0
357.27451	119.0
375.26346	13.0
375.29083	92.0
393.29358	26.0
393.3356	13.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H7W
PEPMASS=393.30011
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -42.0104; sirius atomic difference: -2C, -2H, -1O; buddy atomic difference: -2C, -2H, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H7W
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H7W
SCANS=1063
ADDUCT=[M+H]+
EXACTMASS=392.292809863281
FORMULA=N/A
SPLASH=splash10-0561-3947000000-8f12166ae204da66f9a1
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Orbitrap Fusion
IONIZATION=ESI
CHROMATOGRAPHY=LC
69.07019	6542.1
71.08581	2715.6
72.68484	2589.0
77.02077	2369.5
79.05459	6520.2
81.07042	17172.5
83.04935	2419.3
83.08587	6893.9
85.10159	3600.4
86.09685	3312.2
91.0547	6275.2
93.07029	10774.5
93.72629	2792.0
95.08596	16738.9
97.06518	4773.2
97.10166	4153.4
98.86362	2368.4
98.95175	2404.9
99.08097	3855.6
105.0706	13222.5
107.08614	15002.9
109.10169	12189.1
117.07015	4625.0
119.08609	14164.3
121.06516	4231.3
121.10165	13821.8
123.11721	3781.6
123.45368	2701.1
129.0704	2980.5
131.086	9850.7
133.10202	13526.3
134.78125	2546.9
135.11714	9723.0
143.08588	5348.8
145.1017	8563.6
147.08081	6358.6
147.11761	11621.0
147.79247	2485.0
149.09706	3412.0
149.13295	9095.3
157.10165	6610.5
159.11719	6417.4
161.09718	4912.9
161.13306	15332.4
163.1123	2981.2
163.14888	4382.4
169.10194	4021.8
171.11729	10837.1
173.13322	4113.1
175.11272	2616.0
175.1489	19318.3
177.12808	2933.0
183.11804	2863.5
184.07388	8330.9
185.13347	5007.1
187.14836	4938.1
189.12755	3723.3
189.16418	5733.7
193.12263	3482.2
199.14917	2609.5
201.16454	4779.9
203.14386	2577.9
203.17966	3556.5
203.38206	2471.8
205.15919	4331.3
207.13882	2866.4
213.16461	4340.3
215.18039	6007.3
217.19572	8574.4
221.15456	3869.3
225.16464	2817.6
227.18018	5655.7
229.19576	3731.1
231.17497	6320.6
231.21143	17215.0
241.19572	6710.8
245.19026	4113.7
245.22722	3103.8
255.21097	2918.6
259.2063	4723.1
262.50729	2439.9
263.20132	4563.0
264.14905	2299.4
273.22104	5050.9
277.21683	9512.2
287.27432	5346.9
291.23291	8646.9
295.24249	5068.0
297.25793	16763.1
301.147	9272.7
301.49036	2495.6
305.21503	2120.6
311.27463	6437.9
313.25385	3362.6
315.26971	15357.6
319.15768	2804.3
319.19543	14272.9
329.28558	7223.3
331.2644	4129.6
333.27991	38670.3
337.20642	4399.7
339.26944	12226.1
347.29544	24062.2
357.28018	60021.2
375.29077	31869.8
393.21042	11918.2
393.30118	6362.9
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H7X
PEPMASS=393.300283
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=29.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -42.0102; sirius atomic difference: -2C, -2H, -1O; buddy atomic difference: -2C, -2H, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H7X
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H7X
SCANS=1064
ADDUCT=[M+H]+
EXACTMASS=392.29298287
FORMULA=N/A
SPLASH=splash10-0ar3-0249000000-bc1439d91d40817a8b93
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
79.05373	25.0
84.95773	26.0
105.06795	20.0
107.08616	27.0
109.10349	38.0
120.09341	28.0
121.10152	44.0
147.10965	30.0
153.11458	32.0
161.13326	34.0
167.14166	77.0
175.15166	56.0
177.16269	16.0
179.14536	35.0
185.15115	28.0
189.14119	24.0
193.11781	31.0
194.12637	34.0
195.13492	27.0
205.01826	32.0
205.15866	27.0
205.20325	42.0
214.16835	25.0
221.22473	23.0
222.18507	39.0
225.16649	51.0
229.16325	16.0
229.19646	43.0
231.17108	28.0
231.21892	39.0
237.18742	26.0
241.18912	36.0
245.23314	21.0
247.20874	32.0
247.24945	43.0
251.19333	20.0
257.14804	27.0
257.17896	26.0
260.20972	26.0
261.26205	28.0
265.22412	34.0
271.2081	23.0
273.22833	28.0
277.22495	71.0
279.13745	27.0
285.16476	39.0
285.2626	43.0
287.20145	21.0
293.23499	29.0
295.23303	20.0
297.25183	28.0
300.81775	27.0
315.26843	112.0
317.31491	35.0
327.271	27.0
328.26761	22.0
329.28918	60.0
331.25702	36.0
333.27362	149.0
334.28064	35.0
339.26624	43.0
341.16306	27.0
346.27521	24.0
347.2883	30.0
348.31488	46.0
349.26752	38.0
349.31366	35.0
353.26703	30.0
354.29422	19.0
355.30347	17.0
357.27856	221.0
357.3186	38.0
357.50717	34.0
358.27972	87.0
360.23944	22.0
364.08939	31.0
367.94406	21.0
373.27786	27.0
374.77606	28.0
375.28595	91.0
375.31006	63.0
376.29242	28.0
377.34985	21.0
378.30566	18.0
391.28522	160.0
391.35223	51.0
392.11328	25.0
392.23727	18.0
392.28003	39.0
392.30582	72.0
393.22443	34.0
393.26068	45.0
393.30484	54.0
395.18909	29.0
396.29688	22.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H7Y
PEPMASS=393.300242
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -42.0103; sirius atomic difference: -2C, -2H, -1O; buddy atomic difference: -2C, -2H, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H7Y
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H7Y
SCANS=1065
ADDUCT=[M+H]+
EXACTMASS=392.29294210612
FORMULA=N/A
SPLASH=splash10-0a5a-3669000000-9137f633ea075e6b2c47
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
38.46196	65.1
43.05562	142.4
52.11797	14.2
55.05583	183.0
55.2309	12.1
55.37114	25.4
57.07074	942.6
57.10107	24.7
61.02695	147.9
67.05389	336.8
67.08561	17.1
69.06871	177.3
71.08486	71.1
77.0383	180.3
77.0673	7.0
81.06853	161.1
83.08533	383.1
83.11317	7.0
85.06155	11.2
85.23306	32.3
86.10067	83.1
93.0695	443.5
93.10921	9.1
93.55447	22.4
95.04791	108.5
95.08621	644.3
97.06538	94.9
98.09669	18.8
99.07918	186.8
99.12431	9.4
99.31958	60.4
99.43993	14.7
101.05949	178.8
101.09724	7.1
105.07203	180.0
107.08589	164.0
108.29163	30.0
109.09933	127.1
111.08031	202.0
111.1068	8.3
113.09258	82.0
115.95416	126.7
119.08569	82.2
119.61347	13.0
121.06389	182.7
121.1003	98.0
123.11514	130.0
123.14586	6.1
125.05963	51.0
131.08461	220.3
133.09813	310.0
134.10378	42.0
135.11694	239.5
137.05811	114.9
137.09346	75.1
141.09171	78.0
143.07799	40.6
143.30634	14.0
145.10175	147.0
147.07927	44.7
147.11546	148.1
149.09583	78.3
149.13071	226.3
150.97017	177.1
151.14589	9.8
155.00797	238.5
157.10214	134.0
159.11478	415.5
159.1489	23.0
161.131	345.3
163.11255	66.1
163.14708	331.3
163.19632	10.1
165.09265	270.6
167.10515	374.0
167.13644	180.6
167.17711	8.9
167.97563	65.3
169.0999	183.9
171.11685	339.4
173.13174	49.3
174.13425	31.9
175.11467	186.8
175.14603	356.1
175.26495	11.0
176.09204	93.7
176.58783	16.2
177.12514	104.1
179.10316	128.8
179.18268	56.2
181.12231	163.3
181.175	11.5
183.11691	216.6
183.9631	33.4
185.13466	74.6
186.13235	17.4
187.14688	302.1
187.18791	19.1
189.08897	351.6
191.17728	148.2
193.19135	18.3
194.10614	48.0
195.13496	49.5
197.13165	33.8
197.1561	84.1
199.14346	58.4
201.16376	134.1
202.87045	57.0
203.10258	137.6
203.13797	20.0
203.18216	78.2
205.1604	99.0
205.1942	85.9
207.13278	91.3
209.15123	64.1
210.14253	80.3
213.04097	28.0
213.16208	147.0
214.16608	104.8
215.13617	37.0
216.8992	67.1
217.15483	15.7
217.19414	300.4
217.25137	10.7
219.2052	57.2
221.15614	141.3
223.59306	13.1
229.19302	274.0
231.17509	178.5
231.21033	643.9
231.32883	15.3
232.17587	11.3
233.15286	160.1
233.18517	151.4
234.05576	94.0
235.06834	103.2
239.17659	138.9
241.19461	152.1
243.16907	182.2
243.20662	27.0
245.11115	46.0
245.18706	31.0
245.22475	435.5
245.66206	72.3
245.86285	31.8
247.16823	133.2
248.06073	24.7
249.18242	140.4
251.18422	249.6
251.2365	76.5
255.20879	19.0
258.82706	25.8
259.16486	136.4
259.20428	338.3
259.24179	16.0
259.7236	13.8
260.20737	127.7
261.18817	81.2
263.20029	373.1
264.17496	6.1
271.20023	23.2
273.22061	268.4
273.26141	41.2
275.23187	75.5
277.22314	20.4
277.41827	16.4
278.2175	140.3
279.23306	183.1
280.22061	60.0
283.19754	44.0
284.86237	30.5
286.34653	84.9
287.16718	19.8
287.27243	213.8
288.20837	42.5
289.29871	44.3
291.22916	439.9
291.28955	20.0
292.15601	87.5
292.22809	15.5
293.24307	88.3
294.64636	31.0
295.23322	77.6
296.93814	45.5
297.20706	64.0
297.25851	662.5
297.31186	12.6
298.63559	21.0
299.241	78.0
301.2186	136.6
301.23761	107.0
301.28647	24.1
302.14276	38.0
302.17123	34.7
303.30084	36.7
305.21573	97.2
308.18689	91.8
311.14978	51.6
311.26978	137.6
313.25864	49.6
315.22217	122.7
315.27042	1073.1
315.55753	26.2
316.27042	58.7
317.80301	106.4
321.25681	135.9
321.91779	53.0
326.2247	151.0
329.28348	625.6
329.60349	7.0
330.39963	15.6
330.92432	54.0
331.25525	118.7
333.1517	134.2
333.23428	55.2
333.27841	1983.3
333.33279	32.0
333.86615	11.1
334.28201	646.7
334.57373	51.6
335.13141	39.0
335.25168	202.7
335.31729	9.6
339.26721	591.3
339.36591	5.2
339.55814	10.0
339.91455	16.8
340.26617	83.9
345.89514	92.9
346.89032	117.1
346.9545	6.0
347.19421	33.1
347.29428	666.9
347.48688	60.6
347.63043	123.3
347.81656	17.0
347.92841	7.6
348.06305	13.2
349.31137	124.2
353.15637	153.3
357.27756	2497.6
357.37625	11.0
357.61511	33.9
357.74258	19.2
358.27936	133.4
361.01492	76.0
361.27234	95.6
362.05869	34.1
375.09647	23.3
375.29025	1316.2
375.37878	13.1
375.42151	39.1
375.75812	10.5
375.85892	37.0
376.28433	31.1
376.38498	50.1
377.61554	15.1
392.9733	120.7
393.04758	5.2
393.22992	77.8
393.26767	96.2
393.29501	56.0
393.62054	51.2
395.01813	92.6
639.4635	73.6
674.05634	15.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H7Z
PEPMASS=393.300242
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -42.0103; sirius atomic difference: -2C, -2H, -1O; buddy atomic difference: -2C, -2H, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H7Z
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H7Z
SCANS=1066
ADDUCT=[M+H]+
EXACTMASS=392.29294210612
FORMULA=N/A
SPLASH=splash10-053s-3696000000-953c3758002cff4ce264
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
43.05327	37.4
55.47265	15.4
57.06983	220.6
67.0547	229.5
69.06919	306.0
71.0835	413.3
71.10863	19.3
71.22318	33.0
74.09542	50.0
79.10143	14.0
81.06954	755.1
83.08639	238.3
83.54481	58.0
84.9782	13.6
85.06562	75.1
85.10046	333.5
86.09422	43.0
93.06731	184.3
95.08612	316.6
95.12039	13.1
97.06324	144.9
97.10308	492.3
97.14108	8.1
98.70259	46.0
98.98386	84.3
99.07954	251.2
99.12774	9.1
101.03775	58.1
101.95979	56.6
102.04613	32.8
105.07104	196.0
109.09984	423.0
110.10497	65.1
111.11572	249.6
111.15391	7.2
113.05374	55.0
115.07214	66.9
115.96076	43.2
116.07193	85.5
119.08642	170.6
120.08621	32.2
121.06208	13.7
121.09909	447.3
121.13292	19.6
123.04442	270.9
123.07832	196.8
123.11651	482.7
124.64405	24.2
125.09877	92.4
129.06831	53.0
131.0809	28.6
131.56755	56.3
133.09561	26.9
135.08401	17.0
135.11743	210.6
136.97974	83.1
137.00459	10.0
139.66727	29.6
141.09349	25.2
142.12929	127.4
145.06192	255.2
145.10085	276.6
147.11169	192.5
149.0984	67.9
149.13332	599.5
151.0731	182.0
151.15134	114.8
154.99551	38.6
155.01167	37.3
156.88782	118.9
157.10201	78.1
159.11351	61.4
161.09798	10.3
161.12955	341.5
163.07681	53.1
163.15173	124.0
171.11795	80.9
173.69002	33.1
175.14772	499.8
177.15749	35.1
177.72495	10.9
177.88126	71.9
179.10555	141.3
185.12878	120.3
185.87137	20.0
187.11575	87.0
187.14423	158.8
187.5876	32.0
188.11604	21.9
189.12367	37.2
189.16522	157.6
189.68361	29.1
191.10403	74.2
191.17848	85.9
192.14444	182.0
192.19353	7.4
193.12288	37.1
193.19226	109.6
195.13806	186.9
199.14662	499.2
200.1552	25.0
200.84358	97.1
201.16078	188.7
203.0536	30.1
203.13342	68.8
203.17784	199.0
205.15526	36.1
205.19411	294.7
205.53888	41.0
205.61388	63.1
207.17465	91.2
213.16321	112.4
213.79129	96.1
214.87065	53.2
214.9474	43.8
215.07539	18.0
215.17328	114.3
217.19678	626.4
218.15178	68.2
219.17198	115.5
219.20607	99.0
221.15633	185.0
223.13036	22.2
225.16513	62.6
226.16702	178.8
226.22141	6.0
227.18468	78.1
229.1945	307.1
231.08545	15.2
231.17299	154.1
231.21049	1120.6
231.29147	9.0
232.20926	52.1
233.18959	104.1
233.22057	54.5
234.09261	79.0
237.17973	72.7
237.24765	24.0
239.05626	106.0
239.09926	5.1
239.23212	114.5
240.243	205.2
241.05553	45.9
241.19498	233.3
241.54756	80.9
241.92522	36.1
242.30501	102.5
242.81566	83.3
243.21028	256.4
243.26877	19.0
243.96933	16.6
245.15582	98.2
245.18974	532.9
245.22083	144.5
245.25929	9.1
247.2065	51.4
249.18428	154.2
251.19885	79.7
254.04494	116.9
255.21097	227.7
255.2531	14.1
255.99258	17.5
257.19363	101.2
258.82495	125.1
259.20343	497.3
259.24619	69.0
259.96027	206.0
261.1842	173.5
261.21881	204.2
261.44604	24.5
263.19772	352.2
265.21552	196.5
265.25339	13.7
269.04105	46.0
269.22183	34.1
273.21719	124.3
273.24783	36.3
273.67105	73.9
275.133	41.7
275.20346	149.9
277.1684	108.2
277.21362	457.3
279.22961	384.9
279.28122	8.8
281.10117	25.6
283.20422	125.8
287.13181	125.2
287.19797	195.2
287.27414	196.2
289.21603	64.1
289.2406	8.0
290.21619	37.2
291.22955	455.9
291.3013	5.0
295.24408	121.0
296.23648	32.3
297.25818	449.4
297.27365	275.0
297.3566	8.0
297.61472	29.1
298.02835	29.9
301.2128	47.3
301.74451	13.4
304.10706	75.8
305.12463	7.0
311.16052	42.6
311.27304	46.0
313.25165	72.2
315.18689	21.9
315.27103	666.5
315.8356	101.0
316.22476	18.0
316.26877	17.6
316.75067	35.1
316.79526	41.4
320.30072	43.0
320.80002	68.0
321.27896	127.6
328.79593	63.1
329.28259	181.4
330.87473	45.6
331.20401	20.5
331.26462	310.9
331.30344	129.1
331.77243	45.0
332.98337	19.0
333.20023	39.6
333.27701	1205.7
333.66989	41.3
334.15427	26.3
334.27484	74.8
334.88348	40.4
336.21664	150.6
339.26859	132.3
339.539	32.3
339.60287	30.4
343.26559	35.0
343.8905	94.1
347.29431	1501.3
347.41461	29.2
347.52463	7.1
347.64459	8.8
348.29956	121.5
348.34811	26.3
352.91971	100.0
353.12234	11.4
357.27966	2032.9
357.52405	6.6
358.28174	471.3
359.28186	9.9
361.27197	29.5
374.99637	43.2
375.28925	686.9
376.29492	81.8
388.46713	83.8
393.12332	47.2
393.22714	96.1
393.27704	188.5
393.30298	183.0
394.18777	35.8
394.29202	191.8
406.95633	48.2
526.30322	31.3
562.94061	40.3
586.34631	54.3
593.3916	47.0
644.22693	22.4
914.67853	44.0
1021.20941	33.8
1059.1853	69.5
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H80
PEPMASS=393.300453
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -42.01; sirius atomic difference: -3C, -2H, 2N, -2O; buddy atomic difference: -2C, -2H, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H80
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H80
SCANS=1067
ADDUCT=[M+H]+
EXACTMASS=392.293153347759
FORMULA=N/A
SPLASH=splash10-053i-4900000000-5cc63df5c9091361cf0b
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
53.03926	4413.9
55.01862	39552.6
55.05244	5657.2
55.05503	131622.0
57.03428	6188.4
57.07068	199288.1
58.07414	4124.2
60.93406	4474.1
64.2897	21767.2
64.29362	24700.4
67.05496	116083.3
68.99779	57888.3
69.03419	50815.2
69.07059	257383.2
70.07362	4344.5
71.04977	8192.6
71.08624	118315.6
79.05481	50430.0
81.03407	31116.9
81.06602	7666.1
81.07053	180175.0
82.07385	4127.5
83.04977	31826.8
83.08617	200263.0
84.08929	6152.8
85.02886	39424.0
85.06528	5434.1
85.10175	60445.1
91.05467	37903.8
93.03419	5050.4
93.07037	72131.3
95.04968	73474.3
95.08608	172594.7
97.02886	5110.3
97.06516	30860.3
97.10168	156104.6
99.04475	6301.0
103.05506	4572.8
105.07047	59069.9
107.04976	46669.9
107.08585	56564.2
109.02876	52639.1
109.06531	28466.8
109.10161	99330.3
111.04448	151401.8
111.11741	40265.0
113.06018	19003.9
117.07021	22604.6
117.26598	4250.4
119.05011	3982.3
119.08579	61743.7
121.06525	67590.1
121.10139	68509.1
123.04429	109923.3
123.0806	18832.0
123.11718	24475.3
124.04824	3970.0
125.06001	84698.3
125.09676	4530.3
125.13278	4757.4
125.49582	3807.0
127.03928	6774.4
129.0551	37814.5
129.07014	28228.3
131.08597	40642.6
133.06499	38626.7
133.10162	47697.8
135.04439	6282.0
135.08066	87378.4
135.11711	38928.0
137.02353	166102.3
137.05992	333772.8
137.09631	16190.3
137.13287	5698.2
138.06358	5171.3
139.03906	215380.0
139.07526	16372.3
140.04181	5641.1
141.05476	27261.5
143.08566	34011.5
145.06493	8874.6
145.10118	34980.4
147.04457	17805.7
147.08061	91554.8
147.11728	31584.8
149.0238	9569.8
149.05981	102980.8
149.09621	57948.3
149.13277	19694.6
150.09955	4847.2
151.07558	78268.0
151.11194	5694.0
153.05466	103162.5
153.09135	5104.2
155.03404	319168.7
155.06923	5960.8
156.0372	7411.2
157.04974	5713.9
157.06412	8285.5
157.10143	41880.1
158.10574	4637.5
159.08084	21411.7
159.11732	20553.4
161.05986	49928.2
161.09627	73831.1
161.13278	7310.3
163.07578	82746.3
163.11153	8419.3
163.14848	9098.4
165.05479	145074.0
165.09119	32943.7
167.0706	38036.5
169.10197	4707.7
171.06566	4195.4
171.0804	15035.7
171.11681	35881.7
173.04462	152624.7
173.0965	13817.8
175.07565	81210.8
175.11153	49288.4
175.14877	4684.2
177.09119	75228.3
177.16438	3876.4
179.07065	69759.2
179.10681	9107.4
181.08592	6658.6
181.10091	4943.3
183.0652	110737.0
183.11581	3501.6
185.09641	29623.3
185.13286	19602.6
187.11186	16474.4
187.14812	4579.3
189.09111	72866.7
189.12787	7998.6
191.10678	6065.8
193.08589	39402.1
194.08943	3912.6
195.10187	6935.9
197.13379	4338.9
199.11188	23330.7
199.14767	15333.7
203.10695	54605.0
203.14299	4629.4
207.10161	8833.0
207.13692	4551.3
213.1279	7888.7
213.16457	4768.0
217.1232	21159.8
217.15825	4950.9
227.1434	5622.1
227.18088	4562.6
231.13828	6772.8
311.27075	8418.9
329.28473	16722.5
339.26797	9129.5
347.29529	17022.3
357.27872	44266.9
373.98022	4313.7
375.28958	17958.8
393.21048	19238.9
393.31244	8429.4
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H81
PEPMASS=393.300316
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -42.0102; sirius atomic difference: -2C, -2H, -1O; buddy atomic difference: -2C, -2H, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H81
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H81
SCANS=1068
ADDUCT=[M+H]+
EXACTMASS=392.293015856934
FORMULA=N/A
SPLASH=splash10-05qa-3789000000-c3c52534121a3a7e6425
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
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45.03462	125.4
55.01764	95.8
55.05543	565.8
55.09675	10.0
56.06265	159.0
57.0328	145.9
57.06967	463.6
57.58945	17.0
67.05267	280.0
67.07716	9.2
69.03272	192.2
69.07056	566.6
69.09719	17.0
69.41804	16.4
69.47656	35.3
71.08445	583.9
71.11891	12.1
79.05348	182.2
81.06987	506.8
81.40671	23.0
83.04852	255.3
83.08659	444.2
83.11937	49.1
83.17655	15.1
85.06448	434.9
85.10033	18.1
91.05441	885.2
93.06904	475.4
95.04929	266.9
95.08494	810.8
97.06481	644.8
97.10143	331.5
98.9795	28.9
99.07826	117.4
100.96582	6.2
101.05937	366.0
101.09708	24.0
105.06871	490.0
105.10822	12.0
106.59204	12.1
107.05667	59.8
107.08278	135.6
108.04246	224.3
108.08845	87.1
109.06369	159.9
109.10033	813.1
109.15053	13.0
111.11641	276.4
111.15857	9.4
111.1832	8.0
113.01706	27.4
113.09537	148.9
115.00435	66.0
115.01669	72.0
115.05298	208.2
115.08537	15.2
117.06788	258.1
117.09745	8.0
119.08466	1186.5
119.12683	24.1
119.587	26.5
119.88729	7.0
120.00961	80.5
121.06452	317.8
121.0993	536.2
121.30028	26.0
123.04545	63.0
123.08088	183.6
123.1171	519.8
123.15781	25.2
127.07417	69.0
127.54391	13.2
129.06879	253.0
129.11304	14.1
131.0847	466.2
132.71333	41.2
133.10045	425.2
133.58057	25.1
134.10345	79.1
135.0782	335.3
135.11632	730.4
135.16809	17.1
137.05949	39.1
137.13278	28.6
137.62602	60.0
139.071	110.7
139.11134	67.0
139.14877	129.3
139.18883	8.1
141.08662	40.0
143.08231	241.3
144.0903	102.6
145.10072	379.2
145.14703	14.0
147.08096	189.0
147.11739	387.5
147.39262	20.6
148.11601	62.7
149.13194	494.8
149.18839	5.0
150.02164	37.1
151.0399	109.6
151.14497	106.9
151.36676	5.1
155.0097	599.7
155.14946	33.1
155.46077	20.0
156.97612	38.2
157.09967	294.4
157.12144	105.4
159.11447	246.2
160.08778	66.0
161.09286	166.9
161.13194	564.5
161.55728	36.1
162.13686	43.3
163.11201	272.1
163.14557	307.6
163.80402	12.0
164.11418	117.2
165.08789	75.4
165.12613	11.1
165.15877	133.5
165.18434	13.0
167.00858	102.0
167.18146	52.8
169.10072	121.3
171.09641	117.2
171.11618	69.3
173.13223	444.1
173.19304	10.6
175.07277	215.1
175.10847	187.0
175.14748	925.4
176.14992	9.4
177.02542	110.1
177.12398	182.4
177.16231	99.0
177.54781	29.4
179.10783	144.8
179.14438	102.1
180.49219	19.8
180.92567	220.5
180.99196	7.1
181.10155	211.4
181.11781	137.1
181.15479	45.4
184.06908	31.0
185.09492	233.2
185.13011	435.0
185.2081	9.2
187.10591	104.0
187.14891	708.9
187.22971	9.0
188.0415	49.6
189.05269	21.7
189.08992	92.2
189.12193	95.7
189.16295	423.3
190.16148	84.8
191.17648	51.7
193.19221	23.6
193.694	39.0
193.74751	24.2
195.13959	151.0
195.17116	36.4
197.13193	147.0
199.11542	229.1
199.15025	198.7
199.19687	6.0
199.33411	30.1
200.11082	27.1
200.27974	33.4
200.58115	53.8
201.16562	358.2
202.0735	117.2
202.16251	27.4
203.10802	46.1
203.1449	378.2
203.17482	186.4
205.15877	98.8
205.19551	171.8
205.23351	7.4
206.03264	35.5
206.16246	90.0
207.13606	294.4
207.18982	5.5
208.13426	49.2
209.02127	58.9
209.12804	133.9
209.15654	424.3
210.12576	27.1
211.15019	130.4
213.15811	233.2
215.17986	304.8
215.66162	17.0
216.9761	28.0
217.11826	65.5
217.15581	156.8
217.19312	403.4
217.50931	9.4
219.10811	85.3
219.13403	199.3
219.20593	170.2
219.24049	24.0
219.6924	41.2
220.05759	374.8
220.11855	7.2
221.15092	308.0
221.23289	84.2
222.46315	55.1
222.99971	27.5
223.16917	173.5
225.12354	60.3
225.16502	88.9
227.14828	77.2
227.17961	465.5
227.51511	39.4
229.16246	29.5
229.19446	447.9
229.23743	14.2
231.17401	292.7
231.21025	1292.3
231.26085	28.4
231.30742	5.0
231.53493	46.1
231.8132	8.2
233.15163	19.0
233.19322	50.2
233.22243	145.3
235.12206	96.8
235.16806	140.3
235.24232	67.5
235.53123	19.0
237.16318	226.0
237.18253	207.9
237.25824	9.0
237.3875	9.6
239.17944	132.2
241.15787	70.0
241.19165	659.3
241.82112	109.6
243.14047	23.1
243.17152	207.7
243.20551	179.5
244.3765	30.3
244.88249	100.7
245.03342	5.1
245.14209	100.2
245.19177	278.1
245.22256	335.2
247.12994	93.0
248.07936	236.8
248.12509	17.2
248.15134	6.3
249.12366	103.0
249.18175	291.8
249.33308	7.4
251.17465	59.3
251.19762	118.5
255.17146	266.2
255.2149	218.1
257.21805	24.9
259.16534	126.8
259.20505	755.6
259.26331	10.0
261.18536	210.9
261.22012	137.2
261.26181	73.3
262.17798	64.1
262.28891	48.1
263.20187	930.7
263.25143	21.8
263.27692	9.1
264.06842	129.3
265.21387	10.9
265.41394	23.2
269.18317	51.1
271.23605	88.0
271.28812	5.3
271.80295	34.5
272.76471	17.0
273.186	247.7
273.21991	156.2
273.88373	43.9
274.22235	29.4
275.1965	150.0
277.01651	41.6
277.06985	95.4
277.17429	208.9
277.21588	1617.8
277.30576	7.0
277.67709	58.3
278.07138	13.8
279.22946	501.2
279.33746	24.7
281.22964	70.6
283.20435	244.1
285.25546	80.2
286.10382	70.8
287.19437	61.6
287.23343	230.3
287.26978	535.6
287.43234	13.1
288.27747	74.6
291.07648	58.6
291.15005	37.8
291.23294	761.7
291.31	9.6
292.2301	38.1
292.59149	97.9
293.21442	69.6
293.23331	31.0
295.17276	98.1
295.24133	436.2
296.24548	115.9
296.91302	35.4
297.18637	58.9
297.25787	1406.7
297.39859	12.1
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297.80658	74.0
298.25925	138.8
298.30505	12.1
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299.88928	102.2
301.29065	126.1
303.1922	19.9
303.72891	26.1
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303.85754	7.1
307.15112	200.0
310.89835	42.1
311.15979	61.4
311.27112	712.1
312.12558	25.5
312.26733	69.1
313.24936	109.1
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315.26758	2021.5
315.33023	22.2
315.56461	89.0
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317.30377	125.4
320.14502	36.5
321.25421	109.4
327.75891	252.6
328.97348	111.8
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330.28732	86.2
331.26248	854.3
331.34799	44.4
332.26721	115.0
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333.14905	235.2
333.27838	5110.1
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333.76077	120.8
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334.35019	7.0
334.39343	8.0
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334.90356	57.4
335.29184	13.8
339.26886	1300.0
339.39764	10.0
339.73022	20.7
340.26941	246.7
341.02106	27.4
341.24524	9.0
342.4303	20.7
344.87112	21.6
345.19611	22.7
346.14127	82.2
347.29504	3488.5
347.43369	9.1
347.53723	51.2
347.62378	10.9
347.82919	11.3
348.09515	32.0
348.2955	193.8
348.30963	182.0
348.67935	34.0
352.12567	84.6
352.17856	202.0
353.17737	185.2
353.26572	11.2
357.27759	3788.5
357.36496	29.1
357.69885	18.0
357.92361	8.6
358.12576	42.2
358.17694	26.5
358.28748	212.7
358.58655	19.0
358.6788	55.7
361.12341	50.2
365.242	34.0
375.09219	165.3
375.17426	6.4
375.24728	59.3
375.28754	2906.9
375.72818	23.4
375.79175	82.6
376.29172	189.4
393.02008	30.5
393.1174	45.8
393.21127	72.6
393.25406	10.0
393.30637	228.3
393.86115	18.1
394.24011	34.1
394.27603	13.4
421.31546	18.1
511.97809	18.2
611.23663	26.1
653.25958	6.6
900.62195	75.3
988.61121	15.5
1174.66846	36.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H82
PEPMASS=393.300308
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -42.0102; sirius atomic difference: -2C, -2H, -1O; buddy atomic difference: -2C, -2H, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H82
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H82
SCANS=1069
ADDUCT=[M+H]+
EXACTMASS=392.293008227539
FORMULA=N/A
SPLASH=splash10-053s-2679000000-4abe12050b90db733105
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
43.05431	486.6
43.08447	7.2
57.06957	549.3
57.10254	13.1
67.05405	195.8
69.07094	539.2
71.04858	118.3
71.0838	311.9
71.12062	7.1
79.05234	70.1
81.07006	420.2
83.00898	83.0
83.04801	102.9
83.08416	246.4
83.10669	48.2
85.06519	62.6
85.09956	144.3
91.39694	23.1
95.0849	732.1
95.1151	22.6
96.0863	140.0
96.1252	5.1
97.06499	27.2
97.09955	105.0
98.98459	385.6
99.01413	34.4
99.08016	20.0
105.03237	273.3
105.06966	87.2
107.08658	555.3
109.10065	200.0
111.11629	221.0
113.05927	57.4
117.07098	176.1
117.10934	8.0
119.08445	515.0
121.0635	49.0
121.10156	373.2
121.14197	7.6
122.10266	21.1
122.52186	19.1
123.07641	45.8
123.11794	427.4
123.16137	11.1
125.0575	119.7
131.09082	155.0
131.5309	119.2
132.09111	113.1
133.10234	519.4
133.47659	25.2
134.98343	11.3
135.07651	9.0
135.11745	141.5
137.09854	133.2
137.13365	240.1
139.07465	120.1
141.08945	67.2
142.07628	96.2
142.10201	7.1
142.49335	17.7
143.08354	47.7
145.09845	31.6
147.08072	59.5
148.12051	72.0
148.31479	29.6
149.09601	66.6
149.13362	28.0
150.13777	132.3
150.18016	5.0
151.10576	157.3
154.96938	47.0
155.00847	565.7
155.05609	9.0
157.09865	158.1
157.13344	13.3
159.11403	179.0
160.57729	18.5
161.09514	237.7
161.13098	257.8
162.81119	65.1
163.01187	14.7
163.10789	408.2
163.14604	175.3
165.09137	94.8
165.16231	50.5
167.14369	154.0
171.08888	101.5
173.10342	28.0
175.10863	19.0
175.1469	766.5
175.19673	9.1
176.59816	32.0
177.12744	136.3
177.16472	122.9
179.04521	107.7
183.0858	86.7
184.03703	95.0
184.0659	49.6
185.01105	102.1
185.07132	18.1
185.09357	116.2
185.13515	128.9
187.11124	52.0
187.14746	82.0
189.09061	110.1
189.12683	312.1
189.16261	198.1
191.1086	42.1
191.13786	59.0
191.18164	177.3
195.1377	199.0
195.22693	10.0
201.16454	96.7
203.10132	99.4
203.18083	222.0
205.19147	281.3
207.00491	128.1
207.13846	37.3
209.0741	63.0
209.09143	35.3
209.14729	109.8
211.15091	23.0
213.12372	179.5
213.16362	125.5
214.99864	48.0
215.14149	13.1
215.17972	498.5
216.14417	98.5
217.15366	150.8
217.19199	227.0
217.51991	11.4
217.76974	9.1
218.35345	31.9
219.13831	194.4
219.17171	88.6
219.21507	29.0
221.151	298.8
225.03764	292.4
227.1779	192.0
228.75923	68.9
229.1949	113.3
230.19878	34.0
231.17091	289.0
231.21146	961.5
231.34752	7.5
231.63026	27.3
233.22307	165.6
233.30743	133.5
234.22589	22.0
235.16882	168.6
237.16075	180.9
237.20335	14.8
239.17484	53.0
241.19038	107.0
243.17635	81.2
243.20912	280.2
245.18727	28.0
245.22601	438.1
246.37578	5.0
247.20262	45.6
249.1834	49.4
249.21167	56.0
254.50949	46.0
255.1701	107.1
256.77979	30.5
259.16748	164.3
259.20383	174.9
260.21454	69.1
261.1788	136.7
263.19806	90.1
263.2399	29.6
263.9209	33.1
265.20892	80.5
269.1734	53.1
270.19598	83.8
271.20053	116.6
271.23654	107.2
273.18155	168.0
273.21823	192.9
273.48563	77.1
273.57883	38.3
275.19714	166.5
277.21402	539.4
277.28131	10.6
279.20325	16.0
279.23071	420.3
279.2962	10.0
280.07553	18.0
285.25351	110.1
287.19937	151.2
287.27118	392.2
287.31583	13.3
288.24323	113.0
289.80344	64.7
291.23276	977.7
291.47986	30.0
292.19757	33.2
292.23633	142.5
295.23837	512.9
296.24222	323.7
296.2998	6.4
297.21609	271.0
297.25626	1251.0
297.92776	33.3
298.26187	112.7
300.23071	43.7
301.20782	89.2
301.24985	63.2
301.28717	78.2
303.26859	44.1
305.20993	83.1
311.16885	73.0
311.27005	397.4
312.26825	45.9
312.5238	39.8
313.25198	325.1
314.25308	135.0
314.33069	5.2
314.52704	5.2
314.61331	15.1
315.23779	95.5
315.26602	1204.9
317.24033	30.1
319.12112	79.4
321.26199	72.0
329.17175	164.8
329.23792	39.1
329.28433	486.1
331.26187	453.4
333.27777	3144.8
333.37125	26.0
333.86667	18.1
334.10303	16.4
334.18372	31.9
334.28253	382.8
334.75604	35.9
337.19937	50.9
339.26633	1099.7
339.73328	34.6
339.86011	75.0
346.15244	75.2
347.29266	1081.5
347.36978	15.1
347.40866	8.0
347.51349	22.4
347.63776	24.1
348.29395	129.2
349.24725	89.5
349.26645	74.0
349.30817	186.4
357.19482	92.3
357.27686	3003.9
357.35715	26.3
358.28281	121.2
361.74808	19.1
375.28705	1216.2
375.32135	406.2
375.61005	30.0
375.81384	23.3
376.29196	255.1
376.39444	11.0
393.03488	45.1
393.10443	119.2
393.15201	52.7
393.19318	10.0
393.22076	22.1
393.29611	371.4
394.22833	41.4
394.33838	36.2
428.34811	18.2
505.11868	21.2
506.35654	51.2
551.18988	16.9
821.23785	55.1
864.91608	17.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H83
PEPMASS=393.300316
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -42.0102; sirius atomic difference: -7C, -2H, 2N, 1O; buddy atomic difference: -2C, -2H, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H83
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H83
SCANS=1070
ADDUCT=[M+H]+
EXACTMASS=392.293015856934
FORMULA=N/A
SPLASH=splash10-0561-2479000000-d3072d09e16d6f9e77b8
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
41.03754	56.4
43.01671	149.1
43.05431	190.8
43.23602	20.1
43.43977	23.2
46.06601	47.0
55.05402	374.4
55.0825	8.6
57.07078	632.0
57.20476	21.3
57.31152	24.3
58.0715	74.9
65.03629	84.2
67.05526	177.2
67.40322	15.0
69.07104	241.3
71.05072	169.1
71.08558	760.0
71.10908	22.1
73.06173	172.0
81.06844	282.2
82.94242	113.8
83.04847	35.7
83.08518	392.7
83.48105	9.3
84.16727	13.8
85.0653	151.8
85.10143	625.8
85.14154	12.4
85.18647	33.1
87.04536	56.4
93.0687	315.9
93.10178	9.2
93.12421	6.0
95.04853	225.5
95.08513	743.0
96.09054	20.1
97.06358	70.2
97.09959	315.1
98.98491	291.6
99.02099	9.1
99.08027	342.9
99.25659	55.7
101.03828	119.1
101.05842	158.1
105.07006	338.8
105.18789	27.4
107.08294	318.6
107.11497	6.2
107.19367	20.0
107.36539	33.9
109.06178	209.4
109.10118	160.4
111.07795	91.8
117.06777	62.5
119.08361	340.4
119.48016	21.0
121.065	185.6
121.09905	364.4
121.13107	10.2
121.35767	22.2
123.07954	188.4
123.11702	56.1
123.14176	6.0
123.21708	20.2
125.06134	42.4
125.09666	478.7
125.14108	16.0
125.45596	28.4
127.07578	42.9
129.06831	40.7
130.7381	32.1
131.08389	68.2
131.3392	16.1
132.05794	91.3
133.06345	130.2
133.10129	420.9
133.1347	25.2
133.41167	41.1
134.10397	49.2
135.11482	384.2
137.09293	138.7
137.12961	200.4
139.07407	134.0
139.14398	33.4
145.10046	251.1
145.51825	56.5
147.08083	14.1
147.11638	736.1
149.13197	471.8
151.10837	20.0
151.14789	382.7
151.61502	59.0
152.15053	50.1
153.12599	34.0
155.01216	295.8
155.06433	10.0
155.08426	30.5
157.09785	31.6
158.10158	41.0
159.11963	88.1
161.09752	95.2
161.13303	471.4
161.71181	6.2
162.12955	46.8
163.11392	222.9
163.14862	267.0
165.08966	248.6
165.12714	127.4
165.16051	47.1
167.0668	88.0
167.10266	24.0
167.13657	132.0
167.18808	6.1
168.17619	61.6
171.11792	40.2
175.06752	51.6
175.11052	270.0
175.14891	873.3
175.23187	23.1
175.49034	11.0
175.68848	6.1
176.15515	17.1
177.12604	461.4
177.15762	101.2
178.07822	9.7
179.10213	82.0
179.14059	258.1
181.04504	48.2
181.0948	21.1
181.11824	129.0
184.35562	14.2
185.13162	23.3
185.49686	33.3
187.11438	53.5
187.14757	157.2
189.08524	27.0
189.12784	147.7
189.16312	148.8
189.2338	24.8
193.11748	118.5
193.14757	21.3
195.13551	115.0
196.10455	8.4
197.44379	24.0
199.11337	30.3
199.14774	327.5
199.21138	6.2
201.16376	110.7
202.16835	29.7
203.10394	109.5
203.14156	309.4
203.17821	489.7
203.43417	35.0
205.15755	246.4
205.18985	89.0
207.13647	315.9
207.17299	44.2
207.20616	26.4
208.14453	64.4
209.1543	72.7
212.82623	49.2
212.84666	23.1
213.15985	250.4
213.74442	52.3
215.14223	82.3
215.17804	143.7
217.15381	179.6
217.19708	261.1
218.19693	34.3
219.13448	65.6
219.2061	135.0
221.04684	51.3
221.11751	107.9
221.15002	166.7
221.22215	51.1
221.36627	6.4
223.14584	59.0
223.17075	84.0
224.80119	248.1
225.10851	62.8
225.15919	103.5
225.19557	115.6
227.17966	617.4
227.25095	5.0
227.47179	33.0
229.15947	33.4
229.1951	281.5
229.46225	32.3
229.97646	15.0
231.16902	111.3
231.21126	1454.3
231.27246	26.7
231.29677	20.2
231.81537	15.0
232.45792	24.6
232.95575	13.8
233.22473	377.0
234.15091	72.0
234.27887	25.0
235.16306	23.2
235.20572	17.1
236.16719	131.2
236.38052	27.3
237.16179	27.8
239.17534	71.4
240.23532	80.3
240.59317	27.8
241.15324	106.2
241.19502	563.9
241.40604	26.5
242.19569	44.5
242.63412	17.0
243.16736	86.7
243.21103	154.5
244.8782	92.6
245.02423	108.5
245.1911	357.0
245.22528	569.1
245.27917	20.2
245.66071	22.1
246.20061	12.0
247.20642	153.6
247.26578	5.0
247.63763	47.2
249.18414	616.1
253.18712	141.1
255.17223	64.3
255.21016	62.4
255.34201	33.4
257.18646	98.6
259.20358	691.3
259.83139	49.6
260.58078	31.5
261.18933	158.6
261.22089	38.4
261.78351	12.2
263.16946	28.0
263.19891	217.6
263.78476	11.2
264.20465	133.1
264.78418	25.2
265.07407	30.0
265.19089	48.4
265.21689	240.4
267.21289	57.5
269.18915	44.4
269.21854	47.9
271.23563	165.2
271.92517	53.8
272.20435	57.1
272.59464	22.1
272.80713	11.0
273.18906	290.0
273.21793	382.8
273.25494	135.2
274.03598	59.1
274.1879	28.1
275.02353	16.8
275.19888	23.2
275.70969	24.3
277.21402	1275.9
278.22153	63.0
278.25623	10.0
279.23264	201.4
281.22833	26.3
283.20151	91.6
286.26559	83.2
286.94482	212.4
287.1998	341.3
287.23471	332.6
287.27145	787.9
287.82135	8.3
287.95135	24.1
288.19971	22.1
288.92871	79.6
291.13489	25.2
291.19418	244.7
291.23053	1069.1
291.55099	16.0
291.72473	25.8
292.198	52.4
293.24246	157.4
295.23938	167.7
296.24225	56.1
297.21451	211.5
297.25665	1482.1
297.33258	14.0
297.40479	11.0
298.23959	20.2
298.33487	51.1
301.21738	128.2
301.28839	23.0
302.82639	33.2
303.23312	94.3
303.28445	5.0
304.85883	34.5
305.21188	111.2
305.27789	81.3
305.61664	17.3
309.19855	132.4
310.81714	21.8
311.1572	94.5
311.27301	1018.3
311.72107	56.8
311.90594	13.1
312.10709	13.2
312.27484	242.1
313.24954	260.1
313.28616	70.7
313.33701	13.0
313.78949	112.6
314.28455	119.2
314.34735	12.0
315.26816	1445.1
315.33643	24.9
315.53146	9.4
315.60437	30.7
316.10907	22.8
316.13803	37.1
316.27261	44.6
316.80048	130.2
316.91528	116.3
319.23123	46.4
321.13788	199.8
321.20215	6.1
321.25101	132.1
322.2673	53.5
323.21237	65.9
324.19757	168.1
328.79486	54.2
329.15286	89.6
329.2822	811.1
329.31992	89.2
330.30319	20.5
330.78998	41.3
331.19684	83.2
331.26062	526.0
331.73273	108.8
332.26801	76.1
332.35776	21.0
333.2782	3781.3
333.51004	54.1
333.54233	24.0
333.73236	12.0
333.75775	6.0
333.82141	57.9
333.90442	20.0
333.93597	35.0
333.95901	8.0
334.08679	36.8
334.27747	247.4
334.32175	48.7
334.40619	14.5
339.26535	1331.2
340.09631	13.4
340.15363	6.1
340.25659	22.1
342.91281	71.1
345.76624	101.9
346.96796	80.8
347.29385	3687.4
347.37793	21.0
348.29172	50.9
349.31595	37.0
349.33972	11.8
351.28351	51.8
352.84979	42.4
357.27786	3481.1
357.50076	37.0
357.57471	15.1
357.63336	41.6
357.7179	27.0
357.76382	40.0
357.82776	13.2
358.09937	25.0
358.16846	6.4
358.28433	287.0
358.31378	123.8
358.36996	21.8
361.23886	71.1
362.30823	177.1
362.90652	41.8
372.79282	166.5
375.28757	2799.4
375.43387	26.0
376.29001	200.2
376.41943	5.2
380.1315	36.8
381.27322	178.4
393.04272	95.0
393.21857	62.2
393.28943	475.8
393.35361	16.1
393.56345	63.2
394.20099	83.8
394.27603	117.3
504.66296	33.0
506.98184	115.6
642.57208	65.3
790.94623	114.0
966.77692	18.5
970.19287	12.3
1080.91833	25.8
1191.94922	262.5
1192.09741	18.3
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H84
PEPMASS=393.3005
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -42.01; sirius atomic difference: -2C, -2H, -1O; buddy atomic difference: -2C, -2H, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H84
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H84
SCANS=1071
ADDUCT=[M+H]+
EXACTMASS=392.293199633581
FORMULA=N/A
SPLASH=splash10-0532-1946000000-636790427b6af31ecb2f
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=N/A
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
55.05358	13.0
69.06841	13.0
71.08438	13.0
79.05226	13.0
95.08592	26.0
119.08381	13.0
121.10226	26.0
131.08487	40.0
133.09622	13.0
145.10291	26.0
147.11588	26.0
149.02544	53.0
150.02548	26.0
157.10001	26.0
159.11229	13.0
161.13379	26.0
163.14459	26.0
165.12793	26.0
171.11844	26.0
175.14586	26.0
177.16302	13.0
184.07448	40.0
187.14186	13.0
189.16461	26.0
195.1402	13.0
207.14645	13.0
217.19432	26.0
219.20987	13.0
231.17635	13.0
231.20856	40.0
233.22325	13.0
241.18947	13.0
245.18736	26.0
255.20964	26.0
262.24585	13.0
265.2095	13.0
277.21411	13.0
291.2294	13.0
297.25754	40.0
311.27094	13.0
315.26093	13.0
315.27597	13.0
329.28763	13.0
331.26166	26.0
333.27509	26.0
339.26093	13.0
347.2977	40.0
357.2764	92.0
375.28986	53.0
393.20557	26.0
393.2952	26.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H85
PEPMASS=393.300461
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -42.01; sirius atomic difference: -2C, -2H, -1O; buddy atomic difference: -2C, -2H, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H85
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H85
SCANS=1072
ADDUCT=[M+H]+
EXACTMASS=392.29316081543
FORMULA=N/A
SPLASH=splash10-05o0-4889000000-6e349a804f2383db98c0
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
38.96377	96.0
40.96193	67.7
43.0173	121.8
43.05474	587.1
43.07843	19.0
43.23606	13.0
43.27038	21.0
43.46273	17.0
45.03404	207.2
55.05471	766.2
57.03157	126.7
57.06957	1225.2
59.04844	46.2
59.26939	28.2
67.05474	811.0
67.0853	22.3
67.09501	11.0
67.26772	19.6
67.99778	8.7
69.03397	102.8
69.07021	1932.7
69.10905	20.2
69.33106	9.1
71.04924	480.4
71.08469	300.4
71.90511	69.5
73.06512	201.7
73.44351	20.6
79.05369	1129.2
81.03501	152.4
81.06949	2509.5
81.11263	14.1
81.17517	84.7
81.27789	59.6
81.30638	14.0
82.71032	10.1
83.05151	82.6
83.08529	614.9
85.06605	424.6
85.1013	336.8
85.13515	5.0
85.59462	17.0
91.05499	96.3
93.05407	92.4
93.06969	1155.1
93.11054	20.9
93.14506	6.4
95.04908	894.8
95.08485	1162.0
95.31516	57.0
95.35608	26.0
97.00975	26.1
97.06483	755.3
97.1002	973.8
98.52102	121.6
98.98237	49.9
99.04516	156.2
99.0807	321.3
99.11849	226.7
99.15883	11.0
99.25581	18.0
101.05899	275.6
101.09005	15.0
105.06961	732.9
105.10149	17.2
105.23935	9.1
107.04961	65.1
107.08481	775.4
107.1202	10.4
107.4405	7.6
109.06414	1070.4
109.1004	1163.7
109.15384	8.1
109.35876	40.9
111.08057	171.1
112.98963	102.6
113.05869	218.3
115.03683	35.0
115.07452	110.0
117.07206	250.1
119.0853	2171.0
119.33575	6.0
119.96721	32.6
120.08913	31.1
121.06448	426.8
121.10091	677.5
121.36549	30.3
121.61449	24.1
122.10243	193.0
122.14677	5.0
123.07755	289.4
123.11613	696.8
124.89998	38.1
125.06017	227.8
125.09241	75.4
127.0746	131.2
127.1098	74.7
129.05443	140.5
129.08527	40.2
131.08627	764.5
131.13216	12.1
131.21579	9.1
131.27942	26.8
132.09442	198.2
133.0625	32.6
133.101	1194.1
134.10335	190.1
135.07686	85.4
135.11684	593.0
135.16072	5.0
135.79453	38.3
136.12868	45.1
136.98615	25.4
137.05635	100.1
137.09377	29.9
137.1313	655.3
137.18358	7.8
137.79514	49.1
139.07553	227.1
140.53946	56.3
141.12642	64.7
142.07965	27.0
143.08493	62.1
143.10948	210.1
145.06314	86.0
145.10167	895.8
145.3103	16.0
146.22977	10.0
147.07962	183.9
147.11627	1097.6
147.64291	14.9
148.11946	196.4
149.09715	126.4
149.13129	512.6
149.26901	25.0
150.49823	32.6
151.06837	123.3
151.11072	75.3
151.14679	318.2
153.09132	215.2
153.13068	27.4
153.16199	157.5
155.00908	795.1
155.05556	14.0
155.72856	30.2
157.10065	1250.0
157.15442	17.0
157.66508	26.1
158.1107	139.3
159.08112	113.6
159.11658	1148.0
159.48344	12.0
160.07979	20.2
161.09601	661.4
161.13171	1614.2
162.13503	93.4
163.14786	285.5
165.08717	195.2
165.12756	177.7
165.16281	103.4
167.08157	111.3
167.10612	175.5
167.14087	282.0
169.09973	320.1
170.10129	21.1
170.99142	128.0
171.01941	17.2
171.04979	6.0
171.11635	1197.9
171.43692	29.0
171.53651	7.2
171.96552	38.1
173.13173	569.1
173.29971	16.4
173.65936	9.4
175.07265	229.8
175.11221	110.5
175.14868	1830.6
175.47646	52.2
175.58554	30.3
176.01251	56.4
176.15428	15.2
177.12411	191.8
177.16322	460.4
178.16312	29.0
179.10716	86.2
179.14841	23.1
179.17619	97.2
179.23232	5.0
181.12033	190.6
181.15721	98.8
183.1149	636.8
183.16795	13.1
184.08333	13.1
184.12164	194.2
184.18167	5.3
185.09221	141.6
185.13382	293.3
185.44543	37.3
185.47427	30.2
185.90434	22.7
186.0798	50.1
187.11256	124.1
187.14804	721.6
188.1443	44.9
189.09128	224.9
189.12212	135.6
189.16461	183.7
189.48613	37.2
189.79355	19.0
191.1051	128.7
191.1375	24.1
191.17929	400.9
191.24144	5.0
191.49936	119.4
191.76289	17.2
193.11746	161.3
193.15932	197.1
194.10782	115.1
195.13765	61.9
196.12247	270.0
197.12914	300.6
197.16017	10.0
198.03526	63.0
198.1339	112.4
199.1104	204.4
199.14845	255.1
200.11482	152.9
200.14633	82.6
200.64232	39.1
201.03242	120.6
201.12273	152.8
201.1628	417.2
203.10748	205.6
203.14461	246.4
203.17892	356.3
203.30986	7.3
203.88705	18.8
205.12471	171.4
205.15863	334.3
205.19104	169.4
207.11607	35.0
207.1389	256.7
207.20718	50.3
207.69806	19.0
207.84843	20.2
208.1266	52.2
209.1244	31.8
209.15262	158.0
209.92316	154.0
210.14072	86.1
211.14775	422.5
212.14917	185.3
213.13162	54.5
213.16348	315.0
213.73027	8.1
214.1324	50.2
214.16269	66.0
215.1396	69.2
215.17729	461.4
215.34621	22.7
216.95981	55.3
217.09616	120.1
217.12576	64.0
217.15877	391.2
217.19388	1433.0
217.25482	11.3
217.58905	32.4
217.69461	50.9
218.07962	17.1
218.93748	122.1
219.16919	44.1
219.21011	415.8
219.32323	15.4
219.54395	44.2
220.05479	36.1
220.09329	149.7
220.21115	55.3
220.25616	16.6
220.95836	23.1
221.12605	100.6
221.1537	455.7
221.19054	392.9
221.26096	12.0
221.42432	20.1
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224.15326	162.1
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225.16287	207.0
225.6891	14.0
226.13608	114.6
226.16779	49.2
227.05441	61.8
227.17897	666.2
229.15652	303.2
229.19801	220.9
229.33604	17.2
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231.13609	46.3
231.21045	1896.4
231.25566	33.1
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273.7041	45.4
274.38879	12.2
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275.2421	47.8
277.17929	46.1
277.21643	1663.1
277.29395	12.0
277.80377	10.0
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280.02899	66.9
283.18658	20.2
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283.23288	60.8
283.48148	18.5
284.28708	21.1
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287.34958	15.0
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287.7677	9.1
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292.23831	104.9
293.2225	111.2
293.25882	7.4
295.24072	968.4
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362.0452	38.3
362.99896	68.4
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374.92111	33.1
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375.28857	3676.5
375.39545	10.3
375.44037	9.2
375.57513	16.0
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376.28375	343.0
376.55383	32.5
392.93665	108.1
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393.21933	30.6
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462.90186	37.5
482.36063	27.0
504.20883	46.1
513.9317	50.2
517.50049	39.9
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591.22717	68.6
594.08545	9.0
634.0481	38.6
649.2326	12.1
662.22626	51.2
1007.39703	62.3
1008.82465	73.7
1049.05701	39.3
1064.06433	35.2
1163.11023	27.1
1177.97095	12.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H86
PEPMASS=393.300465
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -42.01; sirius atomic difference: -7C, -2H, 2N, 1O; buddy atomic difference: -2C, -2H, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H86
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H86
SCANS=1073
ADDUCT=[M+H]+
EXACTMASS=392.29316451
FORMULA=N/A
SPLASH=splash10-0006-1948000000-be889715f5123cd147b8
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
49.56607	216.0
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116.6496	208.0
116.89234	260.0
117.06864	224.0
118.07524	172.0
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124.11671	116.0
125.06417	256.0
129.06384	196.0
133.10123	248.0
134.09381	244.0
135.05081	220.0
135.07854	244.0
143.08299	284.0
145.10713	208.0
147.24373	184.0
148.08435	180.0
149.02684	416.0
149.06082	200.0
149.0948	204.0
150.10382	212.0
151.07469	224.0
152.07829	276.0
154.30229	252.0
155.13803	192.0
157.08775	156.0
159.11734	228.0
163.11658	224.0
164.08531	208.0
165.09225	332.0
166.08813	228.0
167.11404	228.0
173.09547	236.0
173.1322	568.0
174.13489	208.0
176.12364	208.0
177.1302	276.0
179.10402	248.0
179.14127	364.0
179.71643	228.0
180.11371	204.0
181.0968	224.0
181.12357	116.0
182.15233	176.0
183.11401	196.0
187.14131	184.0
189.0825	200.0
191.15405	264.0
193.11925	184.0
193.1745	216.0
194.12881	232.0
195.13278	216.0
199.12384	188.0
201.12325	140.0
203.06465	196.0
203.18364	240.0
205.10362	280.0
211.15163	144.0
217.19377	172.0
217.95906	140.0
221.14011	220.0
221.19037	128.0
221.64293	260.0
222.13448	232.0
223.20529	212.0
228.11743	196.0
234.17686	108.0
235.16959	220.0
240.99722	180.0
241.15463	224.0
241.19168	212.0
249.19757	168.0
255.14435	180.0
263.20221	180.0
264.15118	252.0
265.18607	336.0
269.18591	184.0
270.12274	168.0
277.17654	160.0
279.07568	144.0
279.1853	116.0
291.11111	264.0
291.93924	244.0
294.46146	160.0
294.48874	140.0
297.21722	164.0
307.20734	208.0
310.22153	164.0
315.17078	184.0
321.18799	212.0
329.27756	288.0
331.22971	212.0
334.17749	224.0
337.86874	272.0
347.29855	100.0
348.2327	112.0
349.24265	200.0
349.29443	244.0
354.41394	260.0
355.23398	280.0
361.18961	272.0
364.38898	172.0
375.01807	236.0
375.28833	1436.0
376.29199	780.0
377.29901	172.0
377.33136	104.0
378.90457	96.0
379.3187	192.0
392.09998	288.0
392.12753	136.0
392.15903	508.0
392.32043	92.0
393.08859	152.0
393.23441	136.0
393.29947	3452.0
393.35303	208.0
394.09424	216.0
394.17709	176.0
394.30078	1320.0
395.27106	108.0
395.3125	148.0
396.22015	128.0
396.67276	136.0
397.49924	100.0
397.7886	104.0
681.38947	96.0
849.90717	120.0
998.71002	96.0
1219.79968	236.0
1225.896	256.0
1469.37891	240.0
1634.78125	324.0
1654.95239	240.0
1788.1886	216.0
1850.69421	104.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H87
PEPMASS=393.300929
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -42.0096; sirius atomic difference: -2C, -2H, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H87
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H87
SCANS=1074
ADDUCT=[M+H]+
EXACTMASS=392.293628751628
FORMULA=N/A
SPLASH=splash10-0561-4789000000-df0d6ba323cb2f11c135
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
41.03815	125.9
43.05448	1014.8
43.07937	20.3
55.05295	93.0
57.03396	42.1
57.07062	1505.8
57.09853	42.1
57.11187	11.7
57.63091	26.7
67.05315	367.0
67.08341	9.4
67.15313	32.3
69.03301	175.5
69.06921	653.6
71.05089	104.3
71.08543	1276.4
71.12064	21.7
71.46716	20.0
72.08925	113.5
73.02917	135.0
79.0538	398.2
79.089	20.1
81.06957	1387.0
83.04939	243.7
83.08571	489.8
83.1225	8.0
83.14469	10.1
83.28551	30.2
85.02755	187.3
85.064	81.8
85.10112	516.2
85.13522	20.0
85.311	36.7
85.5061	19.1
87.04263	136.2
91.05448	359.8
91.10891	5.1
93.07014	867.0
93.11123	22.6
93.27865	48.3
95.04704	78.3
95.08504	1284.6
95.31443	18.2
96.08799	55.6
96.19138	26.2
96.94402	16.4
97.01789	154.3
97.06464	446.4
97.10013	632.2
97.24672	126.6
98.10471	61.7
99.07967	138.2
104.10619	144.3
105.06843	986.5
106.06965	11.6
107.04705	173.5
107.08553	369.0
107.23643	19.4
107.75793	42.2
109.06366	269.4
109.09967	609.0
109.1404	10.2
109.27784	10.7
110.10096	97.2
111.07596	122.4
111.11581	197.3
111.15195	8.6
111.20232	80.6
113.05988	398.2
113.09402	202.6
113.13505	13.2
115.07599	199.4
117.06351	56.1
119.08562	375.3
121.06666	364.1
121.10018	850.8
121.41064	42.6
121.66848	26.6
122.0684	313.5
122.10374	159.6
123.11559	395.4
123.31352	16.0
124.11842	25.8
125.09968	45.9
125.13407	107.0
127.07384	48.1
129.05362	79.0
129.06886	253.2
131.08383	102.2
133.06082	298.8
133.10046	626.7
135.08087	128.4
135.11546	292.7
135.15257	8.0
136.93484	107.9
137.06017	227.1
137.09624	189.1
137.12877	116.1
137.14589	13.2
137.52803	34.5
138.12917	54.4
139.0732	120.2
142.07645	234.4
142.12106	13.0
145.10089	1261.2
145.16777	22.1
145.94783	24.0
146.10384	47.5
147.07626	66.5
147.11575	586.7
147.15225	28.0
147.3885	38.0
149.09506	60.0
149.13185	362.8
149.17557	13.0
149.5062	55.0
149.82614	34.2
151.07225	93.2
151.11058	170.2
151.14854	54.4
153.12238	65.4
155.01109	1031.4
155.05971	18.1
155.10588	170.7
155.15514	13.0
157.10089	204.9
157.27623	40.2
157.76538	15.8
159.08205	57.4
159.11383	504.0
159.26828	23.0
159.96866	14.8
160.11501	39.1
161.09862	182.4
161.13171	1465.3
161.18163	20.0
161.50488	89.8
161.5399	16.3
161.7401	11.1
161.94632	56.0
163.10898	190.5
163.14864	612.6
163.18605	20.2
164.98491	92.4
166.90939	63.0
167.02687	16.0
167.0876	155.2
167.10448	165.2
169.1042	94.2
171.11583	503.3
173.13196	190.3
175.07831	47.4
175.11276	193.0
175.14769	1214.0
175.2029	13.2
175.65282	9.4
177.1252	46.5
177.16132	125.8
179.10516	256.6
179.18106	16.0
181.11928	58.8
185.10582	368.9
185.13055	469.6
185.17293	19.8
186.13373	69.7
187.11281	42.1
187.14763	135.9
188.14255	71.1
188.92912	178.1
189.09096	91.0
189.12718	628.5
189.16304	415.1
190.09595	182.1
191.06577	49.0
191.13742	33.3
191.17812	307.0
191.98932	34.2
192.02013	132.5
192.04831	13.1
193.08588	16.2
193.12059	292.1
193.15556	160.9
193.1936	153.3
194.03787	44.0
194.07596	35.1
195.13713	174.4
195.17566	58.4
197.13141	125.7
199.14813	138.2
199.86868	31.2
200.99854	151.7
201.03311	15.0
201.16353	575.5
203.04886	39.1
203.10406	248.5
203.14442	440.9
203.17853	567.4
203.74786	13.6
205.16039	44.6
205.1909	327.4
206.03969	165.9
207.11633	121.1
207.13651	310.9
208.04921	115.1
209.15228	197.8
210.14005	51.6
211.14272	47.3
213.16017	244.4
213.52797	76.2
214.94633	14.1
215.13618	50.0
215.18117	336.4
215.24284	5.0
215.31512	38.2
216.18764	20.0
217.15804	334.8
217.19368	755.9
217.24232	17.0
217.58182	32.2
219.21042	280.1
220.95538	37.2
221.15273	724.2
221.22514	23.5
221.92615	31.2
221.9642	17.4
223.14308	210.5
223.16554	119.4
223.4158	24.1
224.15408	41.0
227.14015	226.2
227.1806	323.6
227.57776	7.8
228.13945	39.1
229.19547	774.4
229.25919	16.1
231.13344	190.0
231.21095	1770.7
231.2701	31.5
231.51897	23.0
231.66699	17.1
231.82048	26.1
232.67372	29.1
233.04823	73.2
233.1521	225.1
233.18633	216.3
233.22459	122.8
233.86346	7.0
234.18797	40.1
234.22559	62.4
235.1667	212.8
235.20461	204.4
235.25369	8.1
235.3709	13.1
237.18329	218.0
239.18045	380.9
241.1579	220.0
241.19714	437.3
241.55176	22.1
241.80942	47.0
242.50838	16.9
243.17377	87.8
243.20822	209.0
243.60994	24.5
245.18813	332.1
245.22469	837.8
245.46552	112.8
246.22554	17.3
247.16574	22.3
247.20561	183.0
247.43509	59.0
247.69229	17.1
249.18091	203.5
251.16013	97.9
252.18948	13.2
252.28889	34.0
253.21259	115.1
253.24734	5.0
253.58861	25.4
255.17499	126.0
255.21066	310.7
255.25771	23.1
256.09787	7.1
256.2207	65.7
257.18686	450.0
257.23193	16.4
258.91269	95.2
259.16956	206.1
259.20517	499.4
259.50946	7.0
260.20767	91.6
261.08603	47.5
261.18628	76.7
261.2265	20.0
262.10971	13.1
263.01694	24.2
263.20139	657.8
264.18259	104.3
264.19785	121.5
265.21436	244.6
265.27762	5.2
265.99475	87.5
267.22699	119.2
267.27518	5.1
268.21408	43.8
269.1875	319.7
271.20367	121.9
273.1853	316.1
273.22235	451.8
275.19601	68.7
275.23404	38.7
275.92285	144.9
277.08832	27.1
277.21527	1610.5
277.25055	277.7
277.34018	11.0
278.11905	126.4
278.15176	12.1
279.05011	90.5
279.23312	241.2
282.12128	37.2
283.20923	369.7
284.09061	167.8
284.14737	11.1
285.21964	49.2
285.25735	187.9
287.077	43.5
287.19803	120.4
287.23245	184.0
287.27332	740.4
288.89011	19.4
289.21625	179.5
289.28036	8.0
290.93692	156.1
291.19733	15.8
291.22949	967.1
291.30893	27.6
291.92538	28.9
292.2374	122.6
295.23993	419.2
296.23596	12.1
297.25626	1914.5
297.72162	8.3
297.93231	8.3
297.95981	20.5
298.26248	19.0
298.93521	70.2
301.21274	105.0
301.28033	79.1
301.51453	68.5
302.28122	31.4
302.81409	53.0
303.23782	41.1
305.20413	146.8
305.35315	17.6
309.14484	106.5
311.26846	240.4
311.7966	24.2
312.01837	32.6
312.26694	87.3
313.24756	584.5
313.29193	126.6
313.66336	54.1
314.25134	192.4
314.84052	20.2
315.26819	2879.3
315.5011	12.0
315.5401	32.5
316.01169	27.1
316.27313	36.1
316.38501	15.4
316.54276	59.1
318.69568	13.6
319.19562	56.7
321.19159	96.3
321.25723	269.8
321.63235	64.3
325.2547	61.0
329.1488	95.1
329.18665	7.2
329.2847	1903.2
329.64703	26.9
329.76694	15.1
330.12115	31.6
330.28842	255.3
330.84335	20.7
331.12607	31.5
331.26468	933.5
332.2702	79.3
332.9834	12.7
333.14786	149.0
333.23206	74.2
333.27805	5616.8
333.37634	32.0
333.49701	19.0
333.64944	22.1
333.71869	43.2
333.80151	34.6
334.10693	27.4
334.215	8.0
334.27942	394.9
334.43756	15.0
335.23828	5.0
336.69904	22.1
338.03815	35.5
339.26492	1469.3
339.61548	31.9
339.71344	25.2
340.26874	127.3
340.37814	6.0
347.23483	33.1
347.29364	2359.8
347.64072	15.2
347.85471	31.0
347.91519	10.9
348.01041	14.1
348.16623	11.0
348.30124	180.4
348.47781	51.0
349.2374	57.1
349.30869	21.0
355.25549	131.0
357.27875	5396.1
357.6684	14.5
357.6951	31.1
357.83578	41.0
357.8974	28.6
357.92834	48.6
358.28171	315.5
358.54929	38.3
358.58887	20.8
359.14609	36.7
373.07236	50.0
375.11603	24.4
375.28598	2956.5
375.6517	48.5
375.7233	13.1
376.29071	421.4
377.41937	16.1
392.26114	32.5
393.02158	45.0
393.24173	188.5
393.29526	251.4
393.33075	88.2
394.27625	94.6
412.61813	13.0
419.25345	57.4
460.28806	57.1
486.42456	30.7
562.17236	19.0
908.72864	40.1
991.8335	27.8
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H88
PEPMASS=393.300542
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -42.01; sirius atomic difference: -2C, -2H, -1O; buddy atomic difference: -2C, -2H, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H88
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H88
SCANS=1075
ADDUCT=[M+H]+
EXACTMASS=392.293242195638
FORMULA=N/A
SPLASH=splash10-053s-3679000000-a99b162040e6c3a614f8
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
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43.05493	390.7
43.07396	9.0
46.06604	42.0
51.05595	61.9
55.0546	259.1
57.07035	665.3
57.10003	19.0
57.48327	41.1
58.07295	158.2
61.02798	105.1
67.05375	246.1
67.48894	10.8
69.07083	230.6
71.08644	291.9
72.05318	64.3
79.05327	394.1
79.09409	5.0
80.81161	43.2
81.06959	598.6
81.09815	12.4
82.07012	35.1
83.08546	574.0
83.19226	12.1
85.06451	207.5
85.10001	262.1
91.03878	112.0
91.05353	455.0
92.05682	73.3
93.06842	411.5
93.28278	25.2
94.47868	5.3
95.04875	434.9
95.08604	716.5
95.18855	41.6
97.06435	233.8
97.10091	242.1
97.14336	12.0
97.39716	10.0
97.51389	21.1
98.98228	18.1
99.07829	35.8
99.94699	108.7
101.05541	59.4
105.03219	85.3
105.06964	471.2
107.08455	625.2
107.13147	13.3
109.10205	324.5
111.08102	145.1
112.01704	15.0
115.03545	57.6
117.07133	66.6
117.46547	34.8
119.08588	748.5
119.24836	29.8
119.29391	38.2
119.52229	11.6
121.2772	20.0
123.11544	118.8
123.49313	22.0
125.05846	13.3
131.08348	313.6
133.10043	625.4
135.07838	36.7
135.11693	653.7
135.63049	17.7
137.05583	57.8
137.09073	41.6
137.13013	117.0
140.96173	51.8
143.08482	85.6
143.10539	38.8
145.09935	294.6
145.14468	13.6
146.10509	146.2
146.90758	58.6
147.0809	111.1
147.11655	193.7
147.15213	19.4
147.47337	22.2
148.11961	18.3
149.09659	61.6
149.12903	203.1
149.16893	7.5
150.09859	15.0
151.11269	174.1
151.14961	90.8
153.0916	187.0
153.12228	235.7
155.00916	797.2
155.15944	36.3
157.1004	146.8
158.11191	70.8
159.11726	307.2
159.14717	38.4
161.09779	412.4
161.13329	977.5
163.14804	361.2
163.70726	5.3
165.1638	65.5
165.82268	14.9
167.08412	43.2
169.10201	166.5
170.10532	31.1
171.07909	113.6
171.11919	123.7
173.13092	255.6
175.07445	38.0
175.10887	127.4
175.14807	766.1
176.15329	22.7
177.12515	170.1
177.1608	127.9
177.18892	75.7
178.16853	85.3
179.10684	76.1
179.14394	44.0
181.11873	56.8
181.15549	23.2
183.11508	254.6
184.11766	129.6
185.01035	116.1
185.1315	120.8
187.11148	146.2
187.14761	140.8
189.06633	87.8
189.12704	410.8
189.16132	505.0
190.16266	59.1
191.14012	76.5
191.17499	116.7
193.11856	49.4
195.13756	109.1
196.14108	10.5
197.12959	296.0
197.895	29.7
199.1091	50.5
199.14757	279.4
201.16595	229.3
203.10632	48.0
203.14131	229.3
203.17769	148.0
203.1994	133.5
204.17487	43.6
205.16116	74.3
205.19701	132.0
206.03456	177.0
206.93935	11.6
207.11926	28.2
207.20331	30.1
208.05392	24.1
209.02318	23.7
209.15117	81.5
210.13574	37.1
213.04436	12.1
213.12381	195.3
213.16231	417.9
213.53192	54.0
215.18118	119.5
217.00899	109.6
217.11926	44.1
217.15559	355.0
217.19673	505.4
217.33966	11.0
217.53964	24.0
218.51357	10.3
219.1382	143.1
219.17682	228.4
219.20984	160.6
220.05013	192.1
220.0939	13.3
220.52649	27.8
220.89311	124.9
221.00018	52.9
221.11598	58.3
221.15244	157.7
222.14992	98.6
223.14342	77.5
223.1676	105.7
225.16458	139.9
227.17323	182.7
229.19583	187.3
230.06587	21.0
231.17183	237.4
231.21155	1345.1
231.63461	37.0
231.75687	32.4
232.09583	14.4
232.20808	119.9
232.46317	40.3
233.22171	87.4
234.96642	111.2
235.1665	183.3
235.2068	63.0
235.3228	38.2
237.18437	73.1
239.1808	92.6
241.1581	72.0
241.19455	308.0
241.23289	21.0
241.60971	37.7
243.21103	61.2
245.08572	59.3
245.18924	433.7
245.22415	198.5
246.19063	64.6
246.22217	19.3
247.20103	163.2
247.2491	25.1
249.13304	48.0
249.18015	239.6
249.23148	12.0
250.17754	21.6
250.96179	32.3
251.19759	75.0
251.76434	27.7
255.21011	637.3
255.40277	21.9
257.07932	50.0
257.18027	105.8
259.16232	18.8
259.20459	371.1
261.18613	189.0
261.2153	68.0
263.20059	752.3
263.86914	21.2
264.19705	47.0
269.21729	30.4
271.21005	90.2
271.23779	60.8
272.8031	169.5
272.85275	11.0
273.17752	189.4
273.22086	350.1
273.25586	87.0
273.3002	9.4
274.22058	62.6
275.19907	140.8
277.11951	45.1
277.21243	563.0
277.44608	63.4
283.20364	95.5
283.6311	30.0
285.25616	64.2
286.81192	100.3
286.84558	11.9
287.20398	202.0
287.27139	301.8
289.20337	25.0
291.19321	161.4
291.22839	922.1
291.27759	27.0
292.05066	26.0
292.23328	37.0
293.18515	81.1
295.24155	196.5
297.2218	161.6
297.25696	1158.4
298.25845	191.9
300.21201	43.2
301.21759	310.8
301.28415	64.8
301.47205	24.0
302.82303	93.9
303.76944	49.0
305.29489	144.1
310.22778	64.1
311.27216	304.0
313.04074	47.1
313.24777	200.0
313.32495	65.3
314.07571	34.4
315.26706	1792.1
315.44537	28.1
315.48242	23.4
315.82892	18.8
315.87668	16.3
316.26755	37.5
317.17093	16.2
321.25006	163.4
322.25204	58.5
323.21292	21.0
325.74384	13.1
329.28549	995.0
329.36911	10.2
329.79843	25.0
329.96893	32.7
330.28006	93.8
331.2616	992.5
331.52472	15.1
332.01318	50.3
332.05682	27.3
332.29803	42.7
333.15231	132.5
333.27737	3787.1
333.3826	42.6
333.52209	32.4
333.66821	21.0
333.8967	30.2
333.93204	46.6
334.01782	21.5
334.04959	16.1
334.13223	30.0
334.2782	283.9
334.53918	34.4
335.22714	78.2
336.22189	64.3
339.22638	116.9
339.26501	647.5
340.26965	114.7
343.88168	98.1
345.20044	22.4
346.96777	103.9
347.29419	2037.6
347.60852	32.5
347.87015	48.5
347.89996	29.1
347.9791	108.6
348.29205	384.3
349.30716	348.4
349.43231	11.0
350.24884	117.9
350.28787	22.0
357.01447	43.2
357.07297	23.5
357.27866	3535.1
357.40097	8.3
357.42792	19.0
357.73059	15.6
357.77658	17.7
357.83029	11.8
357.89056	69.5
358.06671	13.8
358.28165	130.0
358.47174	8.7
361.20203	40.8
375.07846	53.9
375.28836	1720.7
375.35913	21.0
375.64908	11.4
375.69281	12.9
375.75009	19.3
375.78217	26.9
375.83099	15.0
375.879	11.0
375.92538	37.0
376.09406	140.0
376.29309	281.5
393.16458	116.4
393.19464	85.3
393.23941	86.1
393.29416	134.5
416.62509	11.2
442.879	106.5
442.93506	8.1
451.87817	23.1
625.48816	18.0
784.07214	58.2
819.37994	10.0
889.38556	32.2
970.10712	23.7
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H89
PEPMASS=393.300542
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -42.01; sirius atomic difference: -2C, -2H, -1O; buddy atomic difference: -2C, -2H, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H89
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H89
SCANS=1076
ADDUCT=[M+H]+
EXACTMASS=392.293242195638
FORMULA=N/A
SPLASH=splash10-055b-3779000000-cdbb1201dc2ac6d68a30
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
38.96331	214.6
38.9831	5.0
43.01897	54.0
43.0545	403.6
46.06461	240.7
47.06794	157.6
57.07003	345.8
67.05431	247.3
69.06857	308.7
69.11105	5.0
71.05018	94.3
71.08283	93.8
81.06892	227.5
81.16512	19.7
83.04942	10.0
83.08585	361.8
85.06416	159.6
85.10245	218.7
85.14457	7.0
89.06071	133.8
91.05598	71.8
92.96301	13.1
93.06994	384.7
95.08551	576.9
97.06376	246.2
97.09151	21.0
98.1002	138.1
98.98187	203.9
100.08186	18.0
105.06936	251.3
106.07225	262.2
106.11127	10.4
107.08337	93.1
109.10056	403.7
109.21528	46.1
111.08015	157.4
113.09424	219.2
117.06659	112.8
119.08422	597.1
119.12303	28.1
120.08098	43.3
121.06263	19.0
121.09984	188.3
123.11343	247.9
125.05701	93.8
125.09882	67.9
128.98352	103.3
129.06985	169.5
129.11067	8.9
131.08582	115.2
132.10211	125.0
133.10033	145.1
134.09952	62.0
135.08096	36.1
135.11818	76.2
135.379	48.1
137.04391	208.5
137.35245	9.2
139.11308	72.1
141.12642	70.3
143.08356	119.6
143.12589	7.2
145.09949	217.3
146.11122	37.2
147.07909	67.1
147.11693	906.9
147.19821	9.3
149.09489	104.2
149.13289	177.2
149.16344	21.6
151.07196	52.0
153.12138	34.1
154.25523	7.1
155.00847	455.1
155.12978	36.1
155.34657	20.3
155.44743	33.2
155.98061	41.7
157.09932	375.9
159.11528	138.8
162.12967	117.7
163.10823	56.3
163.1479	50.8
167.14279	47.1
170.99402	104.8
171.02322	12.0
171.11516	215.2
175.10793	124.3
175.14581	200.5
176.15358	34.5
178.21878	71.2
179.10057	27.1
183.11951	95.3
184.0731	105.3
185.13057	303.7
185.17451	13.1
185.36865	15.5
187.14622	227.8
187.1962	10.5
189.12517	284.3
189.16151	202.1
189.49632	34.5
191.13818	53.3
193.12598	147.1
193.15218	51.0
193.96577	70.1
194.0304	191.7
195.11172	42.9
197.13258	185.6
198.13344	98.4
199.11002	78.4
199.14937	98.6
203.1819	12.0
205.12122	9.8
205.19203	58.1
207.11177	24.2
207.21075	57.8
210.13554	30.4
211.14658	201.5
211.19061	15.2
214.86378	61.9
217.15236	40.8
217.19681	221.0
218.20154	24.8
219.20679	133.5
220.05388	67.5
221.15503	49.2
227.13702	27.1
227.17784	136.8
227.33098	13.0
227.88707	45.1
229.19707	104.4
231.17279	54.9
231.21123	76.1
233.22505	179.2
234.18835	69.7
235.14659	34.6
235.20856	263.5
236.91515	63.0
237.15759	129.0
237.81038	92.7
239.17741	146.6
239.21687	18.1
239.24124	22.1
239.85867	22.7
241.198	278.0
241.817	88.5
242.20076	133.1
243.17723	121.0
243.19862	37.3
245.15901	20.4
245.18797	192.2
245.22874	91.9
245.98253	13.8
246.069	99.6
246.97174	111.8
247.20482	248.6
247.23822	38.0
248.50415	65.1
249.09209	40.1
249.22153	26.0
250.2128	17.7
251.02548	35.1
251.18666	37.1
251.20284	123.2
253.04604	178.4
253.19582	164.0
255.17799	120.0
255.2058	147.0
257.18417	64.0
257.2298	9.0
259.20728	160.1
261.17664	78.5
261.21912	64.2
262.21909	73.7
263.17673	218.8
263.20062	216.1
263.22992	116.0
263.32709	48.0
264.07312	9.2
265.20978	22.0
269.19162	142.9
271.05927	44.5
271.20358	262.5
271.24658	58.0
273.22076	113.1
273.37033	11.5
273.85269	19.4
275.20258	14.7
277.21127	212.6
278.20157	91.6
279.22583	57.7
282.96051	47.8
287.19803	155.9
287.27225	531.4
287.772	70.8
289.17456	64.8
291.19537	18.5
291.23053	327.0
291.29434	9.1
292.66046	9.3
293.23898	44.3
295.2417	175.8
295.28476	14.1
295.66745	30.2
297.21796	124.3
297.25717	425.0
298.26199	85.2
298.77878	33.0
298.98331	31.2
299.2308	129.9
301.25262	105.0
302.71115	56.6
302.81396	86.1
303.12106	33.3
305.28174	20.1
310.8927	154.9
311.16071	279.1
311.27374	73.6
311.63971	57.0
313.25421	219.8
313.29608	61.7
313.79755	21.1
314.89725	107.9
315.2645	502.5
315.33768	5.3
316.26099	34.4
317.17709	48.5
318.84048	100.1
321.26279	78.4
321.3634	7.4
328.14938	168.8
328.21985	6.1
329.28262	260.6
329.86484	135.5
330.28256	96.7
331.02963	94.9
331.26474	247.8
331.29684	100.0
331.823	71.7
332.75211	203.2
333.14893	88.8
333.27539	1297.0
333.35117	6.2
333.745	16.9
333.8779	41.4
334.16531	66.2
335.01419	64.4
339.26791	391.5
340.26239	21.7
347.12582	28.7
347.29343	994.4
347.36203	16.0
347.9718	109.3
348.29865	214.7
350.38043	96.7
352.16177	136.1
353.17151	112.9
353.48752	21.9
353.55414	24.9
357.21774	27.6
357.27805	1091.1
357.51978	27.0
357.89529	21.1
358.28549	117.8
375.28732	1903.6
375.73544	16.1
376.23557	111.0
393.01239	88.0
393.1228	113.1
393.21979	102.7
393.25433	133.5
393.29498	398.2
394.19479	152.2
394.24585	85.5
394.28943	55.4
394.61313	54.5
463.21542	26.0
508.61945	165.6
523.60138	30.5
646.26288	106.2
714.13416	29.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H8A
PEPMASS=393.300542
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -42.01; sirius atomic difference: -7C, -2H, 2N, 1O; buddy atomic difference: -2C, -2H, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H8A
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H8A
SCANS=1077
ADDUCT=[M+H]+
EXACTMASS=392.293242195638
FORMULA=N/A
SPLASH=splash10-0561-3589000000-fdf95a2a723b8b277537
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
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43.08578	7.4
44.0582	165.4
44.07273	10.1
55.01281	125.8
55.05429	682.5
55.084	30.9
57.06918	461.1
57.09854	9.2
57.41273	28.0
58.95918	51.8
67.05608	70.1
69.06873	206.7
69.21531	10.0
71.04861	403.9
71.08503	179.3
71.11158	7.0
72.08952	92.7
73.06598	179.1
79.05492	13.1
81.07002	401.1
83.04939	281.6
83.08305	281.2
85.06463	100.2
85.09925	233.1
85.13507	10.1
85.17329	28.0
91.05439	260.3
91.08442	10.0
92.8825	54.4
93.06912	186.5
94.68301	177.8
95.05035	73.2
95.08509	1023.7
96.08885	126.0
96.96208	34.6
97.06428	289.2
97.09997	469.6
98.10229	116.6
99.08028	687.1
99.12202	14.6
105.06937	251.4
107.08227	83.0
109.06992	61.2
109.1009	637.3
110.87649	24.1
111.11745	24.2
115.07753	34.1
117.42912	36.0
119.08499	649.9
121.10159	703.0
123.04439	53.4
123.11634	626.2
124.12129	39.5
124.93945	65.0
125.09772	111.6
125.13076	49.2
127.07012	45.8
131.08542	128.1
133.10226	307.9
135.11681	303.1
135.15239	18.7
137.1326	305.5
137.17728	9.2
137.50359	23.0
139.05412	80.9
143.10524	28.0
145.10081	252.1
147.08273	50.9
147.11661	396.0
149.09042	25.2
149.13206	409.9
150.10292	64.1
151.01703	201.6
151.10608	50.4
151.14346	76.1
153.0903	263.6
155.00829	215.0
157.1008	311.7
159.11409	121.1
159.66716	53.8
161.09509	166.3
161.1306	865.0
161.1683	41.0
161.1902	14.0
163.1505	51.1
165.0883	180.1
165.13603	7.1
167.14442	88.7
171.11372	35.1
173.13097	336.0
173.18059	6.0
174.13478	82.6
175.07964	70.6
175.10886	105.8
175.14757	979.3
175.25652	16.2
177.12572	354.1
177.16251	281.4
177.60313	87.6
178.22305	7.2
179.1109	17.4
184.0771	122.6
185.09592	158.8
185.13313	161.2
185.17001	13.0
186.69693	5.2
187.10939	78.1
187.14586	226.7
187.65796	36.0
189.12393	133.6
189.16243	207.1
189.35196	28.6
189.39709	28.0
191.57986	39.0
193.121	345.6
193.1667	22.0
194.0199	202.4
194.07004	10.0
194.10745	202.8
195.03677	51.0
195.13884	13.1
197.13078	57.0
198.8278	111.2
198.86757	6.1
199.14677	213.8
201.05888	35.2
201.1626	41.2
201.81134	7.0
203.14276	185.2
203.18338	325.9
203.23663	27.0
205.18983	62.5
205.43417	74.6
207.11244	112.7
209.15388	18.1
210.13071	13.0
210.91571	157.5
210.9633	7.0
211.14325	84.8
211.36763	21.7
213.16142	256.0
213.21191	9.2
215.17546	266.5
217.12022	139.7
217.16211	319.3
217.19353	514.8
217.25768	10.2
217.65193	17.0
218.11426	13.4
218.19672	84.0
219.00294	54.9
219.02509	66.2
219.06172	53.4
219.13524	175.3
219.18408	12.0
219.20973	40.1
221.15176	443.9
221.2191	63.4
221.61555	9.2
223.12845	115.0
223.16843	304.0
225.09842	49.6
225.16382	101.6
227.17729	363.2
227.44078	16.3
227.83681	15.4
229.19386	276.4
231.13954	134.4
231.17551	355.1
231.21027	1475.6
231.27133	8.1
231.41287	28.5
231.46582	20.1
232.21114	167.4
232.25481	12.0
232.43867	22.3
232.97614	18.1
233.15422	101.2
233.22072	88.0
235.0825	27.2
235.16391	88.8
237.18933	93.1
239.1823	48.0
240.24049	74.6
241.157	87.2
241.19054	137.2
241.40321	6.2
241.98428	34.6
242.09248	28.7
242.19627	306.8
242.57413	12.3
243.21024	374.6
243.25179	22.0
245.18845	521.9
245.22609	324.7
245.31245	34.0
245.57622	38.3
245.63649	45.3
247.20778	323.3
248.24417	61.6
249.17989	352.1
249.21486	80.9
251.20235	159.0
253.19093	108.5
255.20639	279.9
257.18982	181.3
258.77097	53.0
258.83282	107.0
259.16342	147.5
259.20493	958.2
259.263	23.1
259.6145	49.9
260.2085	59.7
261.22089	41.1
263.19717	642.6
263.27356	5.6
263.34348	42.5
264.04434	32.2
264.20288	75.0
267.86746	66.7
267.97464	106.2
269.18448	251.2
270.41968	159.9
270.48517	7.2
273.22055	508.7
273.42761	35.8
274.06616	25.3
274.22339	9.8
275.04037	30.5
275.20132	101.1
277.17725	130.9
277.2149	1546.3
278.21564	73.0
279.11496	171.3
279.23401	300.1
280.22617	63.2
280.79053	34.3
283.20862	59.0
285.25107	65.0
286.90225	46.0
286.936	5.1
287.19824	315.2
287.27042	298.0
287.36044	14.9
287.76822	32.0
288.27805	165.9
289.8371	58.6
289.86893	100.5
291.19247	148.5
291.23212	835.7
291.59464	19.1
291.62451	12.6
295.24475	375.4
295.29041	25.1
295.63217	11.3
297.22369	70.5
297.25565	1458.8
297.68652	40.5
297.78217	8.2
297.80618	29.0
298.26199	36.9
299.23813	102.7
301.24649	58.9
301.30225	83.7
301.92596	22.4
301.94708	70.5
302.29279	17.0
302.82974	38.1
303.23291	48.9
304.75986	30.0
305.21521	27.3
307.80817	35.1
311.15335	131.7
311.271	247.3
311.33545	113.8
312.3934	22.8
312.77676	22.5
313.05109	113.4
313.2529	517.6
313.29187	217.9
315.26767	1299.0
315.349	14.9
316.26791	62.2
316.58292	14.0
319.12494	47.0
319.20749	87.1
319.26782	28.1
321.2572	63.0
323.22906	164.3
328.78918	36.5
329.24295	103.0
329.28278	936.7
330.00153	65.6
330.27652	22.2
331.26144	365.2
331.29779	114.9
331.65012	12.6
333.2778	4681.7
333.39545	39.3
333.57877	121.2
333.71161	46.7
333.85269	26.0
334.01157	8.1
334.10663	48.3
334.2771	231.8
334.50751	23.3
334.552	16.0
339.27051	545.5
344.05142	29.0
347.25381	75.9
347.2944	3396.0
347.38138	11.1
347.616	18.2
347.78336	18.3
347.81497	122.6
347.94611	59.7
347.97794	14.1
348.30432	159.4
349.05328	65.3
349.28833	66.0
349.31247	71.4
349.34515	33.5
357.23828	153.7
357.27856	4324.6
357.35165	40.1
357.74368	38.1
357.80289	9.0
358.28201	372.5
360.92795	102.2
374.08105	74.1
375.16666	61.7
375.18457	87.3
375.28845	2073.6
375.3728	17.0
376.29703	65.5
384.9812	6.0
393.12729	60.5
393.1926	163.8
393.29102	232.5
393.31039	229.9
393.34174	109.2
393.38458	6.1
439.03561	61.0
447.81558	8.0
456.68555	46.2
569.1911	39.2
612.25946	45.0
613.94714	15.3
651.22345	35.0
935.3493	54.1
1034.83093	51.1
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H8B
PEPMASS=393.300542
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -42.01; sirius atomic difference: -2C, -2H, -1O; buddy atomic difference: -2C, -2H, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H8B
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H8B
SCANS=1078
ADDUCT=[M+H]+
EXACTMASS=392.293242195638
FORMULA=N/A
SPLASH=splash10-0560-3689000000-e18338ab4bb745b22481
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
43.05386	179.4
55.0543	41.3
57.07039	424.6
57.10177	16.1
67.05461	351.4
67.09245	6.8
69.07005	529.5
69.10283	7.2
71.04782	117.7
71.08413	131.7
73.20677	154.2
73.22452	18.1
73.24474	8.1
79.05507	351.6
79.1695	16.6
81.06947	366.9
83.04916	87.8
83.06559	16.0
83.08611	644.6
83.11937	26.0
84.0872	171.1
84.11311	8.1
85.06629	96.2
85.10183	507.8
85.14359	14.7
85.44672	36.0
85.62073	8.2
86.09475	172.5
86.1231	6.1
91.05289	139.1
93.06856	560.0
93.10701	9.2
95.08487	694.1
97.06397	292.0
97.09997	116.7
99.04089	165.5
99.06398	28.8
99.08002	174.0
104.05631	118.8
105.06824	211.3
105.56146	32.3
107.08085	124.6
107.23094	55.2
109.10065	728.4
111.08051	38.0
111.47671	21.3
115.05453	230.9
115.10827	7.0
119.0857	58.5
121.10157	129.2
121.64135	19.0
123.04146	21.5
123.07981	284.0
123.11645	305.8
123.16107	14.0
125.09211	135.8
127.07422	35.1
129.06898	97.4
129.09315	11.0
131.08426	19.2
133.09982	498.3
133.39163	29.0
135.11699	148.5
136.11945	263.5
136.17139	18.4
137.06068	153.5
137.09343	187.2
137.1368	9.0
138.13269	124.4
139.07535	347.6
141.09157	79.4
143.08279	43.6
143.44252	15.2
145.099	173.0
146.10043	136.9
147.11621	96.8
148.11142	27.8
149.09352	187.9
149.13297	188.4
151.07205	8.0
151.10925	166.2
153.02176	202.0
153.05136	23.0
153.08936	294.6
153.12923	12.8
154.16971	60.5
155.01187	77.4
155.10765	61.3
155.94917	54.4
156.08951	173.6
156.88853	74.5
159.11488	185.8
161.0929	50.5
161.12959	421.5
161.29205	37.1
161.44226	30.0
161.45551	6.1
163.02353	12.2
163.1434	51.0
163.2012	15.4
163.55235	9.1
167.03482	37.1
171.1169	302.6
171.31038	37.3
172.08865	51.0
173.1299	144.2
173.168	10.1
174.12808	50.0
175.07445	131.2
175.11301	40.7
175.14737	1298.2
175.26935	73.4
176.78719	32.9
177.11755	185.0
177.16309	377.4
182.81438	90.9
184.12273	160.1
184.16725	6.3
185.0582	205.2
186.13203	82.8
187.14859	333.1
189.12256	140.1
189.15982	177.4
189.46866	16.0
189.51578	13.3
189.76024	24.1
191.14005	135.9
191.16847	166.7
193.12059	402.7
195.13579	38.4
197.85023	22.1
199.02612	279.7
199.14809	64.3
199.51514	56.2
201.16277	554.8
201.21417	18.0
203.10719	75.6
203.13988	226.5
203.17867	52.9
204.17957	44.1
205.12027	66.0
205.14023	11.1
205.36967	72.5
207.10376	71.5
207.13622	270.3
207.17178	163.0
207.20325	135.3
209.13103	63.7
209.15036	91.7
215.06937	19.0
215.17729	292.2
215.22758	12.1
217.08351	41.5
217.15651	198.2
217.19475	547.5
218.16449	60.4
218.20624	93.9
219.13474	81.1
219.20563	202.4
219.24759	15.2
221.0959	38.6
221.15115	161.9
221.2244	321.8
221.28935	11.1
223.11238	17.5
223.15083	21.1
223.48083	26.1
223.51982	15.2
227.18022	275.2
229.19235	137.6
231.17387	517.0
231.21036	1502.9
231.28078	10.0
231.46062	13.0
231.51794	10.3
231.63129	7.4
232.21689	165.0
233.18842	277.2
233.2227	155.4
234.07628	14.2
235.16905	259.8
235.20076	12.4
237.16835	185.7
237.23125	8.0
239.22734	33.7
241.16098	143.9
241.19496	453.0
241.25461	7.1
243.17305	106.5
243.20715	80.3
243.80984	66.8
243.83798	28.0
245.18791	181.7
245.22488	219.1
246.02652	63.5
246.18787	71.9
246.60989	31.6
247.16344	108.5
247.19711	65.6
249.18535	177.5
250.18457	185.4
251.2003	154.3
251.61572	19.8
252.92021	42.9
255.17494	32.0
255.20993	198.7
255.27495	6.0
257.22583	223.6
257.27631	6.6
258.83011	85.9
259.00558	30.7
259.16324	97.2
259.20758	230.0
259.44794	7.2
259.70743	10.9
260.2081	183.0
261.18024	204.7
261.21558	44.1
263.16299	128.2
263.19821	567.0
269.18854	43.0
270.23404	25.0
271.24344	87.8
273.18298	187.0
273.22031	134.0
274.06384	263.8
274.12698	15.7
274.1467	9.1
275.20242	37.9
276.19473	40.0
277.21799	797.5
277.2825	9.2
277.34042	27.9
277.50278	7.3
278.41815	43.0
279.23343	187.6
283.04932	59.8
283.21451	46.3
285.26144	22.4
287.20273	341.0
287.23691	188.7
287.27316	625.5
288.20111	43.8
289.3573	28.3
291.19812	185.7
291.23099	462.5
291.49078	20.1
295.00427	19.0
295.2374	214.2
295.28427	14.5
295.90091	41.2
297.25803	1473.7
297.40897	18.3
298.25705	81.2
299.0545	64.9
299.07425	50.0
301.18179	201.3
301.20853	137.6
301.2868	161.7
301.35107	6.1
304.15369	52.4
305.20599	78.3
307.08759	84.9
309.20572	52.6
310.00903	6.1
311.23712	106.6
311.26996	288.4
311.33337	83.7
311.58484	38.6
313.21875	70.6
313.25217	168.4
313.71854	16.1
315.26605	1008.3
315.56909	23.6
316.17505	53.1
316.27237	47.4
316.56027	10.9
316.75415	88.1
316.96478	85.1
317.63596	34.2
317.80389	250.4
317.88373	12.1
320.23224	121.4
321.25653	312.9
321.33524	10.2
321.60815	40.4
323.21524	134.6
329.19284	78.0
329.28076	650.2
330.28476	126.2
330.77295	30.5
331.2612	767.9
331.30371	262.1
331.88715	43.8
333.27798	3050.9
333.38821	75.3
333.60638	41.4
333.77545	50.3
333.85385	27.6
334.28198	229.5
339.26547	652.2
340.94922	12.5
343.76602	16.0
343.87952	78.7
344.03259	70.4
344.10956	5.1
344.30954	14.1
346.93488	31.6
347.21436	33.1
347.29187	1101.4
347.56775	28.3
348.30087	159.8
349.24335	71.3
349.26648	71.7
349.3035	47.8
351.73117	23.1
357.27884	3635.7
357.38367	11.0
357.73193	48.7
357.89655	54.4
358.03235	14.0
358.08578	36.1
358.28137	283.0
358.65204	27.6
361.20013	6.1
363.00845	71.6
375.2879	1656.0
375.81097	11.2
376.01288	20.3
376.04022	20.1
376.09079	5.4
377.18076	32.6
393.0087	68.1
393.15475	56.6
393.22757	194.8
393.27597	333.4
393.68298	52.4
394.19086	49.4
394.85861	20.9
423.51129	38.1
445.12897	63.1
455.11838	91.6
749.39026	47.4
1090.01819	58.3
1131.10913	59.1
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H8C
PEPMASS=393.300542
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -42.01; sirius atomic difference: -2C, -2H, -1O; buddy atomic difference: -2C, -2H, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H8C
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H8C
SCANS=1079
ADDUCT=[M+H]+
EXACTMASS=392.293242195638
FORMULA=N/A
SPLASH=splash10-0561-1579000000-d4611645a26dec1ad370
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
43.05347	143.0
43.11539	17.7
55.05413	158.5
57.07001	471.9
67.05478	231.5
69.06886	124.2
71.0865	331.6
75.9453	18.2
81.06895	165.2
83.04957	31.4
83.08537	513.6
83.47478	28.0
84.95906	34.9
85.06361	130.3
85.09921	97.7
85.35406	18.2
93.06865	211.0
95.08489	356.9
95.25039	12.4
95.66921	87.5
97.06483	174.2
97.09977	302.0
97.19478	56.1
98.98534	263.1
99.0297	18.1
99.08176	70.1
105.06953	369.0
105.3763	51.2
107.04739	224.4
107.086	269.0
109.06585	113.4
109.10165	636.5
109.2523	9.2
111.11319	119.0
111.13969	11.0
115.07783	69.0
116.06927	135.9
117.06866	582.7
117.10997	15.0
119.0827	336.4
119.10902	23.3
119.32431	40.1
121.06344	146.4
121.1007	366.9
123.11633	284.7
124.12049	101.0
126.13219	88.8
133.06265	118.3
133.10123	541.3
134.10948	34.4
135.07712	147.9
135.11575	628.3
135.16084	10.0
136.92511	153.3
137.05444	58.6
137.12897	112.1
138.29573	41.1
139.10951	85.1
140.98911	121.8
141.06584	39.3
143.08713	13.3
145.09937	404.6
145.14142	8.4
147.07822	115.4
147.11542	235.0
147.24077	13.4
148.12099	71.6
148.39923	42.4
149.09581	80.2
149.13185	289.1
151.07416	451.1
151.11215	266.8
151.14761	296.4
151.18507	13.2
153.09067	288.4
153.12572	80.0
154.01472	74.2
155.00876	299.3
155.08255	55.6
155.10353	99.1
157.10287	397.1
158.00761	63.5
159.11861	212.6
161.09531	217.8
161.13109	1519.8
161.18669	25.1
161.45662	44.3
161.75638	50.0
161.84908	18.8
161.94629	39.2
162.50883	12.3
162.98181	70.6
163.14734	570.8
165.01857	72.1
165.08904	89.3
165.12149	29.2
165.16316	179.1
165.19962	10.6
167.14119	173.9
167.17769	16.9
169.09862	91.8
169.1257	138.4
170.99097	46.2
171.11507	221.1
171.15373	17.2
172.08403	58.0
173.13182	261.6
174.13388	8.3
175.07584	23.0
175.11427	79.1
175.14635	950.1
175.23199	6.0
175.76683	56.6
176.14702	122.2
176.2366	32.1
177.12798	236.1
177.16237	253.0
179.10228	146.0
179.17474	98.3
181.11972	188.8
183.11728	99.1
183.30086	13.0
185.00595	76.8
187.10759	161.7
187.14709	128.7
189.08536	52.1
189.12445	148.5
189.16435	297.8
189.21114	5.0
190.12968	78.2
191.10075	93.5
191.13248	12.1
191.17679	175.2
193.12161	273.2
194.98898	96.3
195.01973	10.2
195.1337	128.3
195.17232	19.0
198.02567	60.0
199.14482	146.9
199.93361	35.4
201.12097	28.7
201.16078	133.6
203.10971	178.5
203.17781	585.0
203.26642	6.0
205.15964	438.7
205.21585	16.0
205.31467	36.9
206.12616	86.9
207.13747	95.0
207.17343	63.1
207.2077	27.4
209.15251	97.7
209.19193	51.3
211.02484	103.7
211.15027	24.3
212.90817	62.8
213.12857	301.8
213.16261	502.0
213.87257	50.0
215.18002	155.6
216.18138	188.0
216.80963	173.6
217.16539	38.8
217.19339	647.6
217.24377	7.5
218.19562	23.4
219.16971	83.6
219.21048	257.5
219.67348	20.3
220.13785	63.4
221.15599	124.3
221.82332	23.8
225.15433	165.6
225.92317	52.9
226.16365	42.8
227.17715	568.1
227.2404	7.4
229.19502	453.3
229.25082	11.2
231.17082	650.3
231.21017	1605.1
231.91049	33.1
232.17995	109.7
232.20978	100.7
233.1895	182.5
233.22482	106.7
235.17189	138.7
237.16092	25.4
237.18719	175.8
237.24672	8.3
239.06122	62.1
239.17969	52.4
240.23459	85.0
241.15329	93.9
241.1945	407.9
241.22791	27.0
241.78148	26.9
242.19589	190.2
243.17136	224.6
243.21127	143.0
245.15221	137.0
245.1913	193.4
245.22446	615.5
245.28998	8.0
245.93867	71.1
246.19003	68.7
246.77365	17.0
247.20264	383.5
249.04483	30.4
249.18291	452.3
249.50755	64.3
250.19426	22.0
251.15762	119.1
251.19998	150.6
251.24832	5.2
253.06995	116.8
253.19812	65.7
254.03008	31.5
254.19902	41.6
254.28282	8.7
255.16974	183.1
255.20972	652.8
256.21094	80.5
257.18478	162.3
258.82639	50.0
259.16867	107.5
259.20685	447.4
259.25494	14.9
259.33023	48.4
261.2171	56.7
261.8909	28.2
262.2153	156.6
262.26736	17.0
263.06769	39.3
263.19843	608.0
263.26266	7.6
265.2139	115.6
266.21533	259.5
266.26431	12.1
266.89984	40.1
269.19275	98.0
269.22653	350.2
269.29153	23.3
271.20328	117.6
271.24017	127.9
271.27032	14.0
272.24081	151.7
273.12155	24.5
273.18951	97.8
273.21454	48.1
273.25974	74.7
273.44766	7.8
275.20026	186.1
275.31113	36.1
275.99847	55.2
277.15536	147.2
277.17404	89.0
277.21674	759.4
277.26639	14.2
277.50735	15.4
278.21347	166.8
279.2323	150.3
279.5047	9.4
281.80737	120.2
285.25211	219.9
287.20163	218.7
287.27322	779.1
287.33771	14.0
288.05371	36.4
288.27811	100.8
288.50012	37.0
289.22095	34.5
291.19562	352.8
291.23093	1098.1
291.51151	11.9
291.94806	10.2
292.34647	17.1
295.24329	658.0
295.30453	6.1
296.24506	207.1
297.21866	71.1
297.25629	1886.9
297.57614	11.9
297.74658	50.0
297.89676	16.9
298.2579	377.6
298.88934	79.5
301.25119	86.4
301.28711	197.3
301.32593	24.8
302.58151	35.2
303.79239	102.6
305.2049	106.8
309.15201	55.1
310.15784	8.6
310.87924	24.1
311.16281	79.8
311.27356	617.0
311.35352	105.1
311.60464	59.9
312.23715	136.5
312.27646	99.1
312.58612	24.2
312.7583	17.1
313.25473	650.7
313.28107	285.4
313.34973	13.6
315.23254	137.7
315.26874	2094.3
315.54742	8.4
316.27124	133.2
316.32932	6.0
316.39902	12.1
316.57059	40.1
319.25919	69.8
321.10837	67.6
321.25507	477.0
322.31989	55.2
323.24094	81.3
326.21841	55.2
326.24924	11.1
329.21887	71.3
329.28351	1829.3
330.13977	23.1
330.22177	24.0
330.48068	38.1
331.18936	35.0
331.26337	409.0
331.29358	221.1
331.94702	42.4
332.25385	100.1
333.27814	4662.0
333.44617	14.0
333.50967	22.1
333.67422	12.7
333.80267	9.6
333.98624	22.0
334.03705	41.4
334.17053	29.8
334.27759	598.1
334.42926	17.7
335.16394	121.9
339.26962	1132.1
339.34048	12.2
339.40359	21.1
339.7753	15.1
339.85583	26.4
340.0192	26.1
340.27158	92.4
343.81827	33.9
345.76758	24.2
346.74686	29.4
347.01212	43.1
347.20343	77.3
347.29459	2565.8
347.43518	9.8
347.62772	23.0
347.7543	76.5
347.87021	53.8
348.01038	49.5
348.29575	17.2
357.22559	163.0
357.27722	5787.9
357.38211	15.5
357.66483	41.3
357.70422	46.0
357.8071	12.4
357.96713	15.1
358.28265	481.0
358.34097	14.7
358.47433	43.1
362.63452	17.0
363.80792	51.3
375.28888	3200.6
375.8782	5.0
375.89856	5.1
376.00629	20.4
376.29364	406.4
376.37735	7.0
376.79623	102.4
393.00812	10.7
393.11606	81.5
393.19855	47.3
393.28479	250.6
394.28455	169.1
394.33704	134.1
394.38147	10.1
411.37012	86.2
457.65805	104.5
459.94714	76.6
460.01047	5.0
489.63031	115.9
632.4729	33.0
643.91803	21.6
770.08417	35.5
823.22388	21.6
846.96344	20.2
962.43365	8.1
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H8D
PEPMASS=393.300532
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -42.01; sirius atomic difference: -2C, -2H, -1O; buddy atomic difference: -2C, -2H, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H8D
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H8D
SCANS=1080
ADDUCT=[M+H]+
EXACTMASS=392.293232023112
FORMULA=N/A
SPLASH=splash10-05o1-3779000000-da2dcdffadcb3ea5b2c7
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
32.04949	160.0
38.9641	111.0
43.05495	151.2
45.03306	12.1
55.05389	253.4
55.08525	10.0
57.06835	237.9
58.07327	123.0
67.0541	418.1
67.22752	28.9
69.06988	795.2
69.19568	27.2
69.60188	51.5
71.08247	25.6
72.08898	100.0
78.19464	32.7
79.05429	155.7
79.3394	7.1
81.0692	634.8
82.07275	173.4
82.0962	14.2
83.08443	463.3
83.25541	27.5
85.06489	212.9
88.8058	26.2
93.06868	152.6
95.04913	123.2
95.08498	286.4
95.464	24.2
97.06425	192.1
97.10067	444.4
97.63034	19.1
99.0799	316.7
101.06066	270.0
104.10507	40.0
104.74761	44.1
105.06873	42.8
105.13397	25.2
106.07343	114.6
107.08518	435.4
109.10075	372.0
109.53606	15.0
111.07949	321.0
111.11366	90.6
113.09398	19.0
117.73377	49.1
119.08543	333.8
119.1189	18.0
119.54436	44.1
121.09908	88.3
123.0435	183.2
123.11572	560.2
124.89749	140.7
124.94204	6.0
125.09928	177.8
125.1325	176.5
126.48488	15.6
127.10937	64.4
131.08289	189.1
133.06581	262.8
133.09879	310.4
135.07939	175.1
135.11765	338.0
137.13057	527.2
137.18494	8.2
138.10417	73.6
138.13588	22.4
142.3452	14.1
143.07121	129.7
145.09927	352.2
147.0797	128.4
149.09619	94.5
149.13113	11.6
151.11111	169.5
151.14857	322.0
155.008	81.8
155.07106	107.6
155.18947	32.4
156.01241	36.5
157.10213	17.0
158.10687	155.4
159.11525	125.0
161.09067	38.8
161.13177	265.4
163.147	328.7
165.12309	58.9
166.04224	23.7
167.0343	137.2
167.0721	9.1
167.14519	98.9
168.1102	46.1
169.15617	136.1
171.11803	108.0
173.13083	216.4
173.50525	32.4
175.10841	147.0
175.14824	508.6
175.18167	76.3
177.12598	145.1
177.16338	276.3
178.75137	21.8
181.09863	97.1
181.12512	52.6
182.79225	16.0
184.07391	102.1
184.08682	69.7
185.13338	116.2
187.14661	302.3
189.09026	87.6
189.12753	71.0
189.16229	66.4
191.10556	223.1
192.18153	24.4
195.11404	91.0
195.13538	116.5
197.15015	178.0
197.20235	7.6
199.02184	150.5
199.06854	7.0
199.12691	36.6
199.14891	137.9
203.09741	63.0
203.17468	141.5
205.16052	255.0
205.19431	137.1
205.70169	22.0
207.13596	56.6
207.50203	27.4
208.20897	24.3
209.12648	48.9
209.15207	41.8
211.02287	328.1
213.04228	171.1
213.16701	133.7
215.17043	270.0
215.231	9.4
217.15662	190.8
217.19362	225.5
219.1729	21.2
219.20776	155.9
220.21863	117.2
221.15176	376.6
221.21104	8.2
223.16016	30.0
227.14839	110.3
227.18179	97.1
229.19173	90.4
229.21164	52.1
230.20151	132.4
231.13669	171.1
231.20854	309.9
231.61876	48.1
231.86224	35.4
233.19051	94.1
233.22523	49.5
235.16901	104.8
235.20242	127.6
241.15904	221.0
241.19984	43.1
241.39369	18.1
244.87018	8.0
245.18303	173.5
245.22508	473.3
245.26775	12.0
245.30437	26.1
247.14551	100.9
247.18008	6.4
247.20621	40.0
249.1787	55.6
249.65355	66.9
251.14745	77.0
251.20219	138.7
251.23	103.2
251.26422	189.6
253.07755	189.9
255.09	55.5
255.20889	135.3
257.18396	50.0
259.20792	247.7
259.24542	15.0
259.27917	5.0
261.17984	169.5
261.21945	163.0
263.20346	390.1
263.2327	129.8
263.56927	64.0
265.20941	29.4
267.20441	61.0
267.22733	77.7
269.18347	205.5
272.11154	143.1
273.17865	111.9
273.21643	283.8
275.19583	34.0
277.2132	420.5
279.23694	82.5
280.89984	53.5
281.23868	74.2
283.20309	114.9
285.82248	7.3
287.09534	5.1
287.19937	216.3
287.27246	231.0
288.20023	212.1
288.24939	6.1
291.22946	484.1
291.34671	44.8
295.24426	439.1
297.22543	154.2
297.25674	656.1
297.84146	16.1
299.79517	13.3
302.28549	112.5
305.21396	70.2
305.72501	19.2
306.14468	27.0
307.26633	65.0
309.14395	61.9
311.2334	194.0
311.27203	343.1
311.33856	8.2
313.25333	186.4
313.89578	30.5
314.87686	13.1
315.229	177.1
315.26825	1122.4
316.27414	194.1
316.33679	10.2
317.14813	27.6
318.67294	85.2
318.73187	5.3
321.25626	167.3
323.26706	95.3
329.24863	26.2
329.28131	373.5
329.78958	17.0
329.97452	30.4
331.17584	7.1
331.26425	369.7
331.29257	111.3
331.69608	15.4
332.98657	84.4
333.27875	1971.4
334.04251	17.0
334.18283	115.5
334.23322	47.0
334.28088	130.9
334.37311	25.7
337.17981	264.1
337.23785	9.1
339.26797	1119.1
339.72318	28.0
340.26212	75.1
346.97217	25.2
347.18289	324.3
347.29367	958.7
347.45834	22.0
347.68521	10.1
347.82892	105.1
348.29556	70.2
349.30673	136.2
355.13855	151.7
357.20627	62.3
357.23764	39.0
357.27887	2226.6
357.48773	55.5
357.7757	22.0
358.27573	82.0
358.51276	10.0
358.5787	34.2
364.21564	150.0
364.27087	7.2
365.33044	51.5
375.15518	112.1
375.19675	34.2
375.24493	116.5
375.2926	957.8
375.39096	5.2
375.63446	18.1
375.88412	25.0
376.2897	84.0
381.23615	24.6
393.01297	50.2
393.15256	52.2
393.23969	85.2
393.29739	471.2
393.36292	279.9
393.43875	7.0
393.68024	15.1
393.81134	43.4
393.91565	17.0
394.20804	47.4
394.29312	17.3
540.40381	26.0
559.00916	19.1
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H8E
PEPMASS=393.300593
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -42.0099; sirius atomic difference: -2C, -2H, -1O; buddy atomic difference: -2C, -2H, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H8E
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H8E
SCANS=1081
ADDUCT=[M+H]+
EXACTMASS=392.293293058268
FORMULA=N/A
SPLASH=splash10-053s-2689000000-a73973254f3065f8043b
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
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43.0551	367.5
44.04977	119.3
44.28089	12.9
55.05398	448.9
55.0864	8.0
56.06115	38.2
56.96576	161.1
56.99548	5.0
57.06982	431.5
57.39167	23.2
67.05527	1255.3
67.27055	17.4
69.07037	390.7
70.07177	37.9
71.08582	1532.3
71.12013	24.1
71.85557	42.2
79.05434	236.2
79.08914	14.0
79.31187	42.4
81.06978	1744.4
81.10302	17.2
81.14655	37.5
81.32525	78.1
81.93512	30.9
83.0508	260.0
83.08414	174.9
83.52569	19.7
84.08745	98.9
85.06535	331.5
85.10051	255.2
90.97778	41.8
91.05334	449.2
91.09595	11.1
93.06859	310.0
95.04786	246.8
95.08558	1020.4
96.08638	76.1
97.06287	376.2
97.09981	438.9
97.27538	30.1
98.98431	193.3
99.02295	7.4
99.0785	121.0
101.09497	21.0
105.07001	981.5
105.10817	15.0
105.3936	27.4
106.07306	54.4
107.04925	141.6
107.08414	730.5
109.06541	561.7
109.10047	774.9
109.41183	21.3
111.08009	37.9
111.11669	269.6
111.43263	13.3
113.0611	53.0
113.09727	36.3
115.05103	215.1
115.09306	7.1
115.12263	20.3
117.06401	38.2
119.083	369.1
121.06412	424.4
121.10083	362.1
121.38913	19.3
123.11519	212.4
125.05633	128.3
127.07392	210.9
131.08585	380.6
131.1196	17.1
133.10114	1636.4
133.14348	19.1
134.10742	239.7
135.0809	161.5
135.11488	634.0
135.66342	43.4
137.09523	98.1
137.13078	475.8
137.18678	10.0
141.09209	105.4
142.09625	32.3
143.08453	83.0
143.63652	15.2
144.09348	102.0
144.88777	55.8
145.09985	381.7
145.13863	6.2
147.07544	116.1
147.11543	412.1
147.52663	27.2
147.74005	6.4
148.12047	95.6
149.09457	235.2
149.13181	896.3
149.17979	27.3
149.41353	18.1
150.13683	200.2
151.07381	5.2
151.10799	50.9
151.14867	149.0
153.12599	47.6
155.009	432.9
155.08521	136.2
155.1198	24.4
156.97783	77.1
157.10037	426.1
157.16159	9.8
158.10689	125.0
159.11617	733.6
159.15547	17.5
160.08864	39.1
161.09555	153.9
161.13057	1222.1
162.09764	76.3
162.53108	30.1
163.10915	104.0
163.14729	329.4
165.1273	255.0
165.185	16.6
166.05309	73.1
166.91205	69.0
167.06375	92.9
169.09999	111.0
171.00291	76.9
171.11678	549.1
171.16359	17.1
171.65141	24.2
172.41048	11.6
173.09363	292.1
173.13144	502.1
174.13429	56.0
175.10678	177.7
175.14746	991.5
175.19791	8.6
175.68846	48.6
176.14966	212.2
177.12859	259.0
177.16258	251.1
179.02007	78.0
179.0834	23.1
180.991	108.3
181.09917	149.4
181.12033	218.3
181.16499	10.0
181.73676	128.2
183.00919	14.1
183.11522	268.0
185.00832	137.6
185.03767	28.4
185.09729	172.4
185.13095	351.6
186.11848	21.0
187.04855	40.6
187.1068	125.4
187.14957	289.1
187.6599	55.7
188.09665	27.7
189.08601	100.0
189.12881	323.1
189.16243	572.1
189.36745	18.4
189.6265	56.4
191.14297	192.7
191.17676	187.0
191.79237	18.0
191.99911	57.0
192.09431	210.9
193.12221	189.1
194.1257	105.3
195.11501	67.9
195.13678	119.1
196.13672	155.4
197.12764	331.0
198.89899	75.1
198.91711	33.1
199.1469	230.7
201.12628	166.4
201.16429	397.0
203.10622	239.2
203.14334	508.2
203.17763	482.7
204.14125	102.4
205.15973	199.6
205.19601	316.7
206.93604	109.2
207.13751	237.1
207.17755	116.0
207.207	50.1
209.08388	38.6
209.12822	36.7
209.15356	194.8
212.10909	54.4
213.03839	169.3
213.12073	18.6
213.16197	457.0
213.44064	17.1
215.18027	156.1
217.19331	780.5
217.59624	22.4
217.91928	70.2
219.00931	83.0
219.16988	215.7
219.20941	389.8
220.21307	152.5
220.95575	33.1
221.07942	40.1
221.11401	25.0
221.15547	162.5
221.18146	31.3
222.78403	25.2
223.01093	40.8
223.15004	81.7
223.93613	17.7
225.15965	138.8
227.17924	507.2
228.18042	188.2
229.15825	66.1
229.19734	14.5
230.1701	73.3
231.17313	448.3
231.21022	2264.8
231.47664	58.3
231.60889	17.2
231.95831	17.1
232.03029	20.7
232.17581	146.1
232.21156	96.8
232.57812	13.2
232.95915	154.2
233.15152	13.0
233.18459	70.3
233.22581	296.2
235.16809	441.7
235.21616	15.1
235.38171	30.1
235.93306	17.4
237.13647	10.1
237.18456	114.4
237.22247	132.1
237.40546	9.6
239.17683	300.9
239.22806	38.0
239.36981	12.4
241.15738	559.0
241.1911	353.4
243.64627	177.8
244.04793	138.1
244.07782	15.0
245.14912	115.0
245.19034	823.3
245.22144	636.6
245.27931	10.0
245.47382	8.7
245.9169	18.0
246.244	32.4
246.26167	35.7
247.17162	47.5
247.20474	130.1
247.24915	15.1
249.09595	83.0
249.14977	78.4
249.17949	288.6
251.00078	107.1
251.09137	49.2
252.17448	38.0
255.20914	1002.5
255.27644	20.6
255.55295	13.0
256.47662	36.0
257.1907	65.0
258.18924	52.9
258.95218	30.0
259.1705	324.4
259.2067	799.6
259.23657	262.9
259.28189	19.3
259.41928	13.3
259.6503	53.0
261.17953	343.2
263.19962	1510.6
263.44254	64.7
264.20779	37.4
265.19592	372.4
265.21634	273.5
266.19037	9.1
266.76282	6.0
268.30521	9.0
269.19131	141.2
269.22186	74.5
270.23499	52.6
271.19766	36.4
271.24326	179.5
272.08398	35.4
273.18195	465.3
273.22174	733.8
273.28409	11.3
274.18118	11.0
275.20004	114.1
275.49023	15.3
277.17719	154.8
277.21609	1624.6
277.2709	41.0
277.30273	6.4
278.2146	53.3
279.22345	578.7
279.33035	7.1
283.20453	122.7
283.23999	123.7
285.14972	185.0
285.2197	15.1
285.25537	128.1
285.84445	51.0
285.99881	90.3
287.20255	256.2
287.27005	1114.8
287.78607	24.4
288.2384	110.6
289.21164	161.8
291.18829	44.3
291.23279	1626.2
291.37894	37.7
291.94254	32.2
292.21005	146.1
292.23587	124.1
295.17822	77.1
295.23935	1309.0
295.6738	16.0
296.01382	61.5
296.04468	48.0
296.0686	5.0
296.23819	230.1
297.22	142.4
297.25732	2127.7
297.62045	60.8
298.03452	46.4
298.25671	59.1
298.89664	36.8
299.79312	65.5
300.48053	18.6
300.89276	28.1
301.18494	57.4
301.24948	101.0
301.28589	120.2
303.2099	200.7
303.2804	8.1
305.2113	214.5
305.66049	14.0
307.09604	68.2
307.13293	10.0
309.13538	46.5
309.52576	31.5
310.21292	83.6
311.17068	259.9
311.27124	1298.4
311.35178	7.1
312.20114	30.3
312.26062	27.1
313.25082	876.8
313.28922	183.8
313.4108	21.4
313.51547	9.1
314.24268	21.0
314.76929	68.9
315.2074	112.9
315.22717	139.2
315.26727	3202.2
315.5654	28.3
315.7124	112.4
315.91544	36.1
315.9931	90.6
316.26776	53.0
316.96698	29.3
318.12793	98.5
319.21875	46.0
321.07266	19.7
321.25372	590.1
321.33514	12.1
321.72144	42.9
322.05167	21.6
324.94156	67.4
325.17957	14.1
329.28302	1216.3
329.35052	22.1
329.45151	35.0
330.17215	28.2
330.75391	49.6
330.97861	23.1
331.26193	1564.4
331.29852	271.0
331.74899	13.2
332.01917	33.0
332.26321	269.6
333.15054	360.9
333.21832	7.0
333.27878	5724.2
333.39651	45.6
333.47818	19.1
333.7027	44.6
333.86569	25.1
334.05634	17.1
334.14111	24.1
334.28217	379.3
334.81232	60.3
337.13977	30.0
337.24231	53.2
339.16876	77.2
339.2673	1415.1
339.34845	8.7
340.27042	122.7
347.29358	3823.9
347.60245	10.5
347.64746	31.1
347.7247	32.0
347.82108	54.7
347.87296	65.0
347.9158	16.2
348.08963	46.7
348.25534	98.8
348.29343	549.3
348.90665	29.7
349.30548	172.2
357.07507	78.9
357.15225	32.0
357.27689	6008.8
357.40854	8.2
357.57468	8.4
357.63583	6.2
358.17154	22.4
358.28033	426.2
358.3494	21.2
358.45471	9.0
358.54031	44.9
358.73788	20.0
364.0011	58.3
364.27206	19.2
364.62402	59.0
374.98203	22.3
375.09326	193.7
375.23868	73.2
375.28741	2264.4
375.67645	31.7
375.69781	37.3
375.79773	10.0
375.81122	23.2
376.07919	7.3
376.29462	102.9
376.34406	41.3
392.9397	134.7
392.99387	8.6
393.10211	54.0
393.13403	61.9
393.18533	168.5
393.27463	219.6
393.29495	197.2
393.66809	62.8
393.90271	24.1
394.28912	220.1
409.4234	9.4
413.94437	53.6
456.84644	9.0
511.87558	28.0
550.28003	25.2
668.42126	39.3
730.02142	34.5
931.27448	32.2
1077.29968	14.1
1133.48743	55.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H8F
PEPMASS=393.300593
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -42.0099; sirius atomic difference: -2C, -2H, -1O; buddy atomic difference: -2C, -2H, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H8F
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H8F
SCANS=1082
ADDUCT=[M+H]+
EXACTMASS=392.293293058268
FORMULA=N/A
SPLASH=splash10-0a7j-3679000000-59a5de7c4315f270025a
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
42.45614	13.2
43.0173	53.8
43.05396	309.8
43.07187	16.1
55.05456	38.5
56.06266	102.4
57.07011	774.8
57.09963	14.3
57.34808	24.4
57.37146	9.8
62.46564	24.1
67.05467	164.5
69.03142	95.6
69.06905	611.8
69.43839	16.4
71.08626	598.7
75.04234	10.9
79.05442	210.1
79.0762	10.6
79.11693	18.6
79.2252	21.2
79.38383	20.5
81.06963	557.1
81.09956	7.1
81.57971	49.8
83.048	142.1
83.08524	610.3
85.06503	197.0
85.10022	77.2
85.38567	13.2
91.05223	433.1
91.08179	20.1
93.06893	639.5
93.36942	39.0
93.39423	32.8
95.08557	1440.4
95.25727	20.5
97.1002	431.8
97.12661	30.3
98.98355	370.4
99.04443	129.4
105.06916	509.0
105.59406	47.9
107.085	220.8
107.11774	9.2
109.06094	139.5
109.10112	1085.5
109.42281	18.2
110.10053	43.9
111.07918	371.6
111.12335	10.1
112.3373	64.2
113.09447	54.0
117.07011	69.0
117.09375	5.0
119.08503	612.7
119.12697	11.0
119.18461	11.8
121.09987	407.5
121.13255	20.1
121.14726	9.1
121.40298	16.2
123.07988	40.6
123.11734	174.0
125.09237	122.2
127.00953	18.6
127.07446	93.1
127.15896	16.3
128.01599	68.0
129.07013	79.7
132.10257	123.2
133.10007	496.9
134.10327	52.3
135.07898	149.7
135.11566	669.8
135.56552	16.7
136.11699	37.2
137.09787	50.7
137.13152	141.6
138.00974	30.4
139.07532	237.7
139.11903	8.2
141.08818	127.8
143.08565	263.3
143.13039	11.1
145.10139	280.0
145.14362	8.3
146.98872	249.0
147.04874	6.1
147.11642	380.4
147.33398	7.3
149.09445	101.1
149.13271	437.1
149.18834	5.0
149.60661	18.8
151.11084	210.2
152.28447	33.1
153.127	173.4
154.07422	60.1
155.00923	357.5
155.08606	37.5
155.30678	49.0
156.48358	20.0
157.10141	47.2
157.80815	19.4
159.11681	665.9
159.16742	23.3
160.12267	152.1
160.17009	5.5
161.05771	130.1
161.09564	126.5
161.13368	967.6
161.18092	16.7
161.33253	36.2
161.85794	27.0
163.10396	72.0
163.14655	422.3
165.12262	39.6
165.16048	72.4
167.10591	142.7
167.22983	98.5
169.09935	60.5
169.11859	123.8
170.10561	65.0
171.11935	182.4
173.12779	60.3
173.23112	25.1
175.07259	197.5
175.11105	412.6
175.14677	579.2
176.15468	138.0
176.8335	60.1
177.12198	122.0
177.1624	203.2
179.10672	54.2
181.11893	165.4
183.11694	138.0
185.13345	269.8
187.15009	119.0
188.1171	157.7
189.08926	15.8
189.12733	381.1
189.16307	55.6
190.16609	99.7
191.14235	165.3
191.38754	7.0
193.11771	109.4
195.0419	24.6
195.13521	80.8
197.12547	36.1
197.35564	17.2
199.14917	194.6
201.01704	32.2
201.16208	414.2
201.26817	7.2
201.66338	39.5
203.1019	168.5
203.14203	268.1
203.17769	290.0
203.22261	18.9
203.71802	12.1
205.12102	45.2
205.15695	334.0
205.19429	105.8
206.03703	64.3
206.19237	40.2
207.13519	365.9
207.17728	51.3
208.96303	20.1
209.02768	23.9
211.14537	138.1
212.1216	39.1
213.16537	322.3
214.12782	92.8
215.05133	53.0
215.17827	296.7
215.31952	13.0
216.12631	22.2
217.16138	191.8
217.19189	194.0
217.37064	10.0
219.18002	101.5
219.2063	240.5
220.22195	20.7
221.14987	393.4
221.18892	43.1
221.21747	32.5
222.15692	110.0
223.15549	26.8
224.90002	19.8
225.1635	150.0
225.20779	6.2
227.17961	255.2
227.74059	15.1
229.19388	230.3
231.17345	456.1
231.20833	1036.5
231.28088	9.0
232.98212	63.9
233.15857	77.0
233.22328	118.9
235.14345	97.0
237.14145	68.8
237.17607	90.1
239.1779	209.6
239.23364	64.1
241.15569	146.1
241.19073	332.4
241.26451	12.1
243.1694	64.9
244.20949	71.4
245.14937	140.1
245.18779	665.8
245.22679	344.8
245.28473	15.1
245.80241	14.4
246.228	104.5
246.97179	91.5
249.07909	23.3
249.1805	621.1
249.25475	21.0
250.16269	137.0
250.96724	70.3
251.17699	274.2
253.1927	164.2
255.16708	30.6
255.21004	256.8
257.20673	11.2
257.82272	43.0
258.83374	132.5
258.93152	67.2
259.17163	167.4
259.20547	329.0
260.20691	112.7
261.17252	220.1
261.22223	127.0
261.2504	17.1
261.97516	83.0
262.17743	61.0
263.19992	487.6
263.23383	89.7
264.2023	60.1
265.18842	193.4
265.22162	100.6
269.19006	327.0
271.23227	63.3
273.1814	210.8
273.21988	407.7
274.17822	84.3
275.20392	62.1
276.04123	158.3
277.09247	116.9
277.13416	14.4
277.17783	160.4
277.21475	1100.6
278.22363	153.7
279.17691	119.2
279.19653	79.0
279.23236	167.2
279.44083	28.0
281.50772	24.6
283.20731	37.0
285.26138	159.3
286.798	29.7
287.19522	87.0
287.23917	128.2
287.27164	315.0
287.39093	19.0
287.47574	16.5
288.2739	72.0
291.15887	101.0
291.23126	1310.6
291.289	37.0
291.33661	6.0
291.49689	29.1
292.12195	6.1
292.23633	75.0
293.22705	32.0
293.25082	30.1
295.2438	204.1
297.22931	215.6
297.25635	761.8
297.35049	6.0
297.47235	21.8
298.26041	133.8
298.29272	34.2
299.29056	12.0
301.21902	71.0
301.24896	116.1
301.28235	71.2
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305.21054	225.2
305.25015	91.3
305.27054	29.0
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307.15817	134.2
309.12244	27.0
311.27451	742.2
312.15613	46.0
312.95538	22.1
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313.29001	70.7
313.51544	16.2
314.29889	81.0
315.17923	28.5
315.22937	9.1
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316.16956	75.5
316.25949	65.9
316.28741	57.2
316.82465	40.8
317.24133	83.6
319.86484	11.1
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321.25439	211.5
322.25897	115.8
329.28229	1251.0
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331.2597	215.1
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331.41745	16.2
331.55173	44.7
332.25317	43.8
333.03387	41.1
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333.14194	42.7
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333.39038	51.6
333.45911	24.0
333.7894	28.1
334.00485	27.2
334.15802	11.3
334.28238	375.3
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334.87036	18.0
335.28741	152.6
335.56656	25.2
339.26614	1150.9
339.5	10.3
340.26367	138.0
340.311	7.6
341.28653	23.3
344.14401	18.6
346.67453	19.6
347.24554	10.1
347.2955	2113.1
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347.99118	30.0
348.29669	216.1
349.27838	41.8
349.30872	210.2
351.20975	21.1
357.27838	5458.6
357.50562	23.2
357.55484	95.9
357.59592	28.1
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358.27917	345.2
358.38223	20.0
358.41516	28.2
358.56067	12.6
358.64563	26.1
359.2323	57.0
359.26599	118.5
363.17108	41.2
371.06076	51.8
375.09912	152.1
375.14673	80.6
375.18314	26.9
375.2865	2324.8
375.71344	12.1
375.96286	6.4
376.0202	10.0
376.18881	20.6
376.2937	211.0
376.34393	17.0
376.73538	54.0
376.88385	55.2
393.01993	75.2
393.08835	48.3
393.14032	66.4
393.20709	95.8
393.25586	120.5
393.29724	163.1
393.33685	61.4
393.76181	5.1
393.99551	30.5
394.32901	60.3
394.8139	34.4
412.1716	6.0
439.92017	193.6
532.22681	152.5
560.58624	171.3
560.63287	19.4
639.60333	33.0
978.39984	6.4
1004.30768	9.1
1190.29688	15.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H8G
PEPMASS=393.300593
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -42.0099; sirius atomic difference: -2C, -2H, -1O; buddy atomic difference: -2C, -2H, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H8G
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H8G
SCANS=1083
ADDUCT=[M+H]+
EXACTMASS=392.293293058268
FORMULA=N/A
SPLASH=splash10-053r-3689000000-607d29e3167e2329c080
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
29.14499	16.2
43.01821	167.6
43.05437	998.1
43.08071	18.1
43.10127	36.1
55.05312	233.1
55.08184	6.2
55.17628	46.0
57.07026	1611.6
57.09811	52.3
58.07351	46.1
67.05353	221.1
68.04778	106.7
68.88612	26.7
69.06964	1444.7
69.37753	11.1
71.05113	150.7
71.08421	451.8
71.12195	5.5
81.06987	1407.2
81.20911	25.0
81.40986	33.1
82.06775	140.5
82.97961	75.2
83.04805	32.0
83.08494	479.0
83.11868	8.0
83.25784	34.8
83.30712	11.8
83.39544	9.2
85.10139	364.8
86.44862	13.8
87.98049	43.5
91.0529	100.0
93.0701	102.7
95.04841	186.1
95.06879	20.8
95.08543	402.5
96.1753	5.2
97.0664	246.8
97.10021	571.7
98.98431	90.6
99.00734	6.1
99.07952	730.0
105.06997	973.4
105.12959	22.4
105.93729	32.7
107.04623	134.9
107.08659	311.9
109.06566	58.6
109.10026	1323.1
109.5256	108.0
109.66666	10.1
110.10081	60.0
111.06898	18.4
111.11761	365.1
113.05903	59.1
115.07045	37.6
119.08545	340.9
121.10126	436.2
121.52211	16.0
122.12898	47.0
123.11446	547.3
123.1674	13.8
123.29631	46.3
123.6986	37.1
125.09709	156.4
125.42138	19.3
126.98035	66.0
127.07553	168.3
127.11808	6.0
129.0667	93.9
131.08437	267.5
133.06122	47.5
133.10097	822.8
133.1467	27.5
135.07875	233.6
135.11464	145.2
137.05879	193.0
137.10397	11.5
137.13387	318.9
137.18571	9.0
137.46965	61.3
138.06374	26.9
139.07462	261.8
139.11198	178.5
139.26674	32.0
141.01245	94.1
141.16356	167.7
141.21823	7.0
145.05893	25.0
145.10078	178.0
147.11554	243.1
147.23949	40.7
147.49841	25.8
147.58287	33.0
149.09358	53.4
149.13173	593.2
150.13283	19.0
151.07172	48.7
151.11128	205.1
151.15004	100.9
151.54395	64.1
151.98398	61.5
153.01852	39.4
153.08394	42.9
153.12637	187.1
153.16907	11.0
153.43608	60.1
154.0923	97.4
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156.01169	68.0
157.10086	111.2
157.1221	224.1
157.14755	21.4
159.11368	349.0
159.15723	19.0
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161.05739	32.1
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161.13208	1750.6
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177.12509	52.2
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178.1647	32.8
179.0977	61.2
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180.05226	12.5
181.12175	249.1
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183.11279	100.0
185.0956	78.3
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186.13483	159.4
186.17171	14.9
187.10623	64.5
187.14824	408.9
188.11482	149.9
189.08527	30.1
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191.14328	130.4
191.18233	246.8
191.2285	21.0
191.28654	24.1
193.12404	270.1
193.15741	139.0
193.34846	29.7
193.9507	36.0
194.18829	37.7
194.25116	41.2
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197.09581	77.5
198.99426	100.2
199.0251	39.5
199.11012	70.7
199.14703	468.5
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203.21722	11.0
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204.17905	66.0
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215.2328	6.0
216.18288	52.1
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217.69893	27.3
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219.16995	198.4
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221.11111	28.3
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225.12938	5.0
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226.16948	13.1
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227.87708	10.2
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228.74408	14.0
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230.12834	6.4
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231.88271	40.8
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235.84618	37.0
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237.71204	6.1
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241.1927	1124.2
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245.15395	175.4
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245.41553	18.6
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245.94392	10.3
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246.8613	33.1
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251.18022	55.1
251.19705	88.8
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255.17061	184.0
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255.21007	408.5
255.99794	6.1
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259.168	123.6
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263.89435	49.3
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269.26071	15.7
269.2804	6.1
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270.18851	59.9
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273.72678	17.3
274.19113	85.4
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277.14612	31.1
277.17609	75.7
277.21658	1247.0
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277.48538	12.5
277.94208	10.3
278.22232	223.5
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293.62796	23.2
294.1691	78.1
295.06921	5.1
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297.0448	41.9
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297.20779	18.2
297.25763	1020.1
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330.29242	95.6
331.2641	1147.4
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333.34335	102.6
333.54175	51.2
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335.1445	20.4
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347.84366	23.7
347.87268	18.1
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357.17978	66.3
357.27817	5035.0
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358.04022	25.1
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358.44324	74.2
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360.78268	19.0
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375.15897	146.4
375.19986	111.0
375.24496	68.1
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375.54062	14.2
375.67816	13.4
375.73038	21.0
376.24353	49.0
376.29105	318.1
376.68134	37.4
376.8772	7.0
392.88174	73.0
393.13037	61.1
393.17841	123.4
393.2128	262.2
393.26999	153.4
393.30554	398.3
393.34927	263.2
393.40503	32.6
393.4407	11.1
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394.26904	68.4
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446.15436	25.2
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504.698	51.9
557.46454	19.7
577.0296	67.5
763.61511	16.0
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1165.16846	28.6
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H8H
PEPMASS=393.300739
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -42.0098; sirius atomic difference: -2C, -2H, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H8H
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H8H
SCANS=1084
ADDUCT=[M+H]+
EXACTMASS=392.293439476488
FORMULA=N/A
SPLASH=splash10-0a7j-2569000000-f34fa7fe7edd55465038
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=N/A
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
69.07069	53.0
77.03828	26.0
81.07063	53.0
93.06667	26.0
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133.10162	53.0
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150.02617	53.0
161.131	53.0
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205.19261	26.0
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219.20711	26.0
221.15634	26.0
227.17926	53.0
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231.21228	79.0
241.19554	26.0
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259.20978	53.0
263.2002	26.0
269.22446	26.0
277.21854	53.0
287.2655	26.0
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297.25745	53.0
311.27344	53.0
313.29279	26.0
315.26599	53.0
329.28268	53.0
333.28043	132.0
339.26898	53.0
347.29013	105.0
357.27948	237.0
375.2822	184.0
393.29309	53.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H8I
PEPMASS=393.300751
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -42.0097; sirius atomic difference: -2C, -2H, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H8I
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H8I
SCANS=1085
ADDUCT=[M+H]+
EXACTMASS=392.293450732422
FORMULA=N/A
SPLASH=splash10-0a5a-4689000000-26f79364e9fd1e3fcd71
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
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55.05405	325.1
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57.07079	522.3
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67.0532	46.6
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82.07249	90.1
83.04945	52.5
83.08514	366.4
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85.06293	202.4
85.10063	291.9
85.47237	35.9
87.09811	207.3
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91.05212	45.2
93.06876	405.8
95.08514	885.9
95.11855	13.0
97.06468	351.3
97.09918	75.6
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105.06854	303.9
105.0908	24.1
107.06005	116.2
107.08549	161.1
107.33739	13.4
109.09969	247.4
110.10527	121.8
111.08046	29.2
113.05978	101.7
119.08533	163.0
119.7045	14.1
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121.13565	27.0
121.81395	19.0
123.08092	85.3
123.11568	295.1
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125.06284	52.2
131.0843	118.0
133.06302	176.2
133.10162	317.2
134.10507	154.0
135.11726	175.9
137.13184	256.0
137.9075	20.0
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145.33116	21.4
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146.13507	15.0
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149.09903	32.0
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151.14426	26.1
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157.1021	165.1
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160.11522	215.0
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161.1295	84.9
163.07375	59.4
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164.15074	195.7
164.20448	5.5
165.09068	48.7
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175.40729	12.1
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181.03015	69.5
184.07443	19.1
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186.1604	26.0
187.14487	57.3
187.40096	33.3
188.80896	110.9
189.12302	149.7
189.16556	132.1
191.37776	15.1
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193.03188	219.5
193.12448	134.4
193.91232	54.4
195.11511	39.5
199.12808	61.3
199.14653	136.2
199.17834	12.1
199.25986	24.1
199.98279	70.1
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201.16165	310.0
203.09915	45.7
203.14253	138.1
203.1778	167.8
203.61861	8.1
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204.00652	89.8
204.14702	121.0
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213.18028	51.9
215.14659	14.9
215.17804	143.4
217.12476	67.6
217.15343	62.6
217.1936	423.3
218.16591	10.0
218.20241	56.5
219.13589	52.2
219.17528	35.8
219.20755	278.6
219.2459	25.0
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221.21248	7.2
221.48117	14.0
221.79707	53.7
222.74576	22.1
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224.89366	19.7
225.1626	90.3
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229.19771	111.4
231.17667	175.1
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232.21173	91.4
233.2308	59.0
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235.19736	120.5
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236.17204	94.0
237.15627	30.0
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240.24016	44.0
241.1524	102.2
241.19533	309.1
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247.20049	33.4
249.18213	125.4
251.1973	267.2
253.15796	63.1
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255.17168	244.6
256.92773	14.0
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263.19812	376.4
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277.21051	273.8
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393.38925	114.8
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405.30521	17.0
428.86475	62.0
438.14902	8.7
454.81577	36.6
586.58228	27.0
937.36493	58.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H8J
PEPMASS=393.300751
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -42.0097; sirius atomic difference: -2C, -2H, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H8J
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H8J
SCANS=1086
ADDUCT=[M+H]+
EXACTMASS=392.293450732422
FORMULA=N/A
SPLASH=splash10-053s-2679000000-bb407bb97553ff08163a
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
25.82157	75.5
42.31489	12.0
43.05474	332.0
55.05106	55.2
55.3008	20.4
57.07021	828.2
58.96037	128.9
61.03953	152.5
61.28751	72.9
64.97729	115.0
67.05441	354.1
67.65043	25.9
69.03439	24.4
69.07036	259.7
69.55134	28.2
71.0854	503.0
71.10999	13.0
71.28822	24.4
77.03691	165.8
79.05401	133.1
81.07048	923.7
81.12125	6.2
81.30311	31.2
81.46938	13.0
83.08546	435.1
85.0648	81.2
85.10088	311.1
92.01338	69.0
93.06862	443.8
95.04704	189.6
95.08472	321.5
95.33861	27.4
96.08816	170.3
96.12153	8.2
97.0628	335.7
97.10149	148.3
98.98479	97.5
99.07947	665.8
99.40549	12.9
100.12054	54.0
101.03779	68.1
101.05857	81.0
105.06923	322.2
106.07461	92.4
107.0855	291.9
109.06626	22.0
109.10119	792.5
109.14299	7.0
110.10585	218.0
111.08096	179.1
115.1787	26.6
116.6312	65.0
119.08454	298.9
119.84155	36.4
120.08908	117.0
121.10047	420.8
121.13166	25.0
123.07704	78.3
123.117	421.6
123.18024	7.0
125.05917	61.1
125.09496	95.1
125.12868	131.5
129.06929	295.1
129.10487	19.2
130.07426	266.1
130.11893	17.5
131.08258	252.4
133.10051	366.4
134.10097	123.9
135.11693	608.0
137.05734	63.9
137.09583	12.1
137.13037	268.5
137.16925	9.0
137.27156	31.8
139.07112	79.0
141.05342	34.0
141.08749	38.9
145.10037	308.8
145.72971	41.2
146.94547	45.3
147.08037	34.2
147.11879	350.0
149.1315	358.1
149.39214	20.1
151.0799	82.1
151.10951	142.6
151.14113	8.1
152.15001	67.3
152.8911	74.0
153.01936	237.9
153.0881	107.8
155.00853	658.4
155.04683	41.1
155.86629	5.0
157.10249	473.0
159.1152	78.2
159.8307	5.6
161.06194	49.3
161.09526	359.5
161.13165	1158.6
161.19485	10.1
161.26277	18.8
161.99944	40.4
162.13771	397.3
162.19424	8.0
163.01456	72.2
163.11189	80.2
163.14616	582.4
163.19705	21.0
165.1601	77.2
167.13756	120.5
167.1532	68.0
168.47639	35.0
169.09593	218.0
171.11459	264.6
171.16373	9.1
172.11568	73.1
173.10237	95.4
173.13239	335.9
173.17134	25.1
175.11095	441.7
175.14639	599.5
175.21385	6.0
175.62378	33.0
177.13013	188.0
177.16458	318.8
177.23973	5.3
179.00378	18.3
179.10466	246.0
179.14609	7.6
181.12488	63.0
181.15842	39.3
183.11418	354.7
185.09509	197.8
185.13147	602.6
185.17982	23.0
187.14771	262.0
187.19099	15.1
188.11122	138.6
189.12607	428.6
189.16309	473.7
189.52524	13.1
190.12894	60.0
190.16682	136.0
191.10596	264.7
191.13858	194.8
191.17435	134.1
191.6906	37.3
193.12044	51.4
193.16594	79.6
195.13614	391.3
195.1707	227.9
199.01994	14.0
199.11322	73.1
199.14827	208.3
199.53644	75.0
200.02892	295.0
201.16281	456.7
203.09805	24.1
203.14423	179.2
203.17772	234.0
205.12039	212.1
205.15689	324.8
205.19427	371.8
207.09749	10.2
207.13768	311.5
207.17705	92.0
207.20987	157.7
209.15408	272.0
209.63736	60.4
210.1104	40.1
213.12593	83.2
213.15251	249.5
213.22128	7.2
213.82327	110.4
214.79404	34.0
215.17885	258.8
217.12074	90.5
217.15723	376.9
217.19466	379.3
219.02316	116.8
219.07594	6.0
219.13666	62.7
219.21146	210.0
221.1555	287.0
221.20432	7.8
222.13791	45.3
223.13022	63.2
225.1257	49.6
225.16524	160.4
227.17641	410.2
228.20753	28.1
229.15428	38.6
229.19527	142.0
229.28059	19.0
229.59749	46.4
231.1348	107.7
231.17532	370.0
231.20966	1499.1
231.45102	6.4
231.69974	32.1
231.81523	34.1
231.92102	30.3
232.21463	88.9
233.15442	131.1
233.18817	202.0
233.22394	151.3
233.34792	25.2
235.16072	31.0
235.87793	12.0
237.21661	65.8
239.17722	182.9
240.1862	17.0
240.24194	211.2
240.31009	8.0
241.12248	82.0
241.15729	39.1
241.19604	456.3
241.78085	89.9
241.88838	34.7
242.37383	11.4
242.39569	40.1
243.17583	12.1
243.2137	30.4
245.15544	68.5
245.18846	556.9
245.22531	318.3
245.31715	11.1
245.47688	13.7
246.86165	62.0
247.17726	41.0
247.239	87.3
247.32587	19.8
249.1833	151.0
251.17552	20.2
254.01407	16.2
255.17508	159.0
255.21255	168.2
256.21475	78.0
256.91931	23.0
257.19183	53.6
257.46887	37.7
259.1687	382.8
259.20166	670.5
259.4845	31.1
259.56967	6.4
260.20966	77.2
261.1402	43.9
261.1918	42.2
261.21902	190.3
261.27301	8.4
261.44693	11.3
262.08728	19.0
263.19882	1119.4
263.26514	8.1
263.66583	16.2
265.21494	86.1
269.18628	201.6
271.20609	180.6
273.18762	198.5
273.21487	132.1
273.25485	35.9
273.36423	37.1
273.77841	18.6
275.17261	33.0
275.20233	102.0
275.2764	111.1
276.2092	75.9
276.39566	12.2
277.21524	992.0
277.46783	20.7
278.1283	32.0
278.21552	275.0
278.27911	21.2
279.22864	384.8
279.30106	9.0
280.23688	90.4
281.22568	136.0
283.20587	130.7
283.24948	13.1
285.22528	46.0
285.25455	186.3
287.19327	215.8
287.27396	419.2
287.37338	31.9
287.47913	27.4
288.11624	14.1
288.41226	24.4
291.1965	284.6
291.23203	1197.8
291.33051	70.8
291.56204	23.0
292.62167	19.0
295.19412	88.9
295.24475	351.7
297.2261	63.0
297.25772	1164.0
297.57849	12.4
298.23364	68.0
299.9021	24.2
301.20511	85.4
305.19284	76.7
305.21521	71.0
305.24805	37.8
307.71115	11.0
309.14636	37.9
310.42566	33.1
311.08154	7.0
311.27579	570.0
311.52945	19.4
311.98395	14.2
313.25266	865.4
313.86008	32.0
314.25589	60.3
314.28052	24.7
315.26797	1779.7
315.32806	29.0
315.35703	9.4
315.58597	65.0
315.67993	47.2
315.84406	6.2
316.28046	86.7
317.7959	80.4
319.22638	141.7
319.30481	50.2
319.31747	24.0
319.93097	115.3
320.15308	146.4
321.26013	120.6
325.01611	40.0
329.28317	1036.2
330.28909	119.5
331.26392	492.0
331.29254	149.9
332.26715	97.6
333.09702	54.1
333.2778	5802.5
333.37625	19.0
333.49689	37.1
333.64301	40.0
333.68735	5.0
333.77005	12.2
333.89209	102.4
334.00516	9.0
334.02823	13.8
334.2774	389.6
335.12183	31.5
339.21976	72.0
339.26642	1197.5
339.34494	14.4
339.58954	26.2
339.68869	15.0
340.12772	20.1
340.26663	271.0
346.07352	12.1
347.29388	2553.4
347.71823	57.1
347.75754	15.6
347.84167	16.1
347.96353	51.1
347.99319	76.6
348.10764	23.4
348.29492	339.5
348.41266	19.0
349.30875	191.1
349.36169	12.1
350.30679	77.6
352.13474	63.2
355.43146	41.6
357.27744	5001.4
357.474	21.1
357.59894	35.3
357.69989	37.9
357.88782	13.0
358.1716	18.0
358.19763	47.8
358.28015	334.1
358.41092	106.7
360.8223	46.9
361.28629	22.2
365.92807	26.6
375.23541	15.7
375.28818	2850.9
375.3696	18.5
375.70297	35.5
375.9726	10.2
376.29205	61.2
377.13333	14.4
392.99875	93.2
393.03964	13.1
393.15222	116.8
393.20987	121.2
393.30301	232.9
393.36578	39.5
394.01074	56.2
394.11215	33.8
394.21747	17.7
394.28168	35.3
394.31274	10.0
395.20776	48.0
399.82236	96.8
430.0538	25.7
452.10779	21.2
544.26843	16.7
610.74579	41.0
801.02094	8.3
926.97034	37.0
970.83459	45.4
1021.34174	12.9
1065.71033	18.1
1141.8125	19.1
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H8K
PEPMASS=393.300725
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -42.0098; sirius atomic difference: -7C, -2H, 2N, 1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H8K
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H8K
SCANS=1087
ADDUCT=[M+H]+
EXACTMASS=392.293425301107
FORMULA=N/A
SPLASH=splash10-0561-3789000000-bc1afc76427f2515ff50
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
38.0554	20.2
43.01828	218.3
43.0544	687.7
43.08053	19.4
55.01746	182.6
55.05362	365.5
57.03222	129.9
57.04964	11.1
57.07046	955.9
57.81919	46.4
64.01369	37.5
67.05546	206.3
69.06928	879.6
69.10136	10.4
69.29173	79.4
70.07341	138.6
71.04947	261.2
71.08625	762.0
71.1319	6.0
79.05356	743.0
79.09206	10.0
81.06973	546.3
81.11311	48.7
83.04636	34.7
83.08569	523.1
83.50333	21.0
84.08952	157.4
85.06515	65.1
85.09819	33.0
90.80643	22.6
93.06895	369.9
93.40945	62.0
95.04797	179.3
95.08517	518.0
95.1584	16.6
97.06423	22.5
97.10106	905.9
97.15327	8.0
97.45496	14.4
97.58105	45.3
98.98267	254.0
99.04488	67.1
99.08288	313.0
101.05423	79.3
105.06852	488.1
107.05717	78.2
107.08579	948.0
107.12831	17.2
107.35905	32.0
107.82291	23.7
109.06345	310.7
109.10117	992.0
109.15009	11.0
110.104	118.0
111.08134	295.9
111.11616	217.9
113.06281	59.3
113.096	157.9
113.11938	18.3
117.63053	14.2
119.08456	389.1
121.06355	254.2
121.09907	361.6
121.16627	6.2
121.54158	13.0
122.09484	20.2
123.07877	129.4
123.11681	200.3
123.35791	31.3
124.10835	59.2
124.30598	10.1
124.89709	121.8
125.00101	34.0
125.05933	18.0
127.07409	45.3
130.07512	104.0
131.08598	414.6
132.10205	34.8
133.06436	323.3
133.10149	892.9
133.14192	29.9
133.50099	44.9
133.56839	35.0
133.80162	10.3
135.0759	44.5
135.11449	186.8
135.18491	53.0
137.09554	111.5
137.1326	323.0
137.18234	42.0
138.13211	71.2
140.11833	82.3
142.08516	12.2
143.0854	117.6
144.29337	25.0
145.0988	430.1
145.73514	8.7
146.09991	92.8
147.08902	40.6
147.11462	522.0
147.66681	37.2
148.12054	56.1
149.09518	164.0
149.13052	724.1
149.18826	6.0
150.96907	13.4
151.10397	168.0
151.14529	93.3
152.09955	194.0
152.12685	19.1
155.01039	1119.1
155.0564	27.2
156.09158	32.6
156.353	12.0
157.10051	201.1
159.11681	1007.8
160.12102	68.6
161.05446	116.4
161.09557	93.3
161.13193	962.0
161.18933	10.1
161.3894	35.5
162.13266	107.9
163.07777	138.3
163.11084	309.9
163.14662	285.4
163.19673	11.1
164.14838	123.7
164.18532	8.0
165.12155	31.2
165.16124	105.2
167.05991	93.4
167.08083	97.1
167.51643	12.0
169.09871	283.0
169.14684	7.1
171.11749	142.1
171.46423	21.5
173.01071	74.5
173.09839	110.0
173.13113	365.0
173.51033	7.1
175.10924	244.5
175.14745	546.6
176.27431	22.2
177.0282	155.6
177.0623	10.6
177.16382	464.5
179.13913	83.0
179.17677	70.2
181.11827	69.6
183.11967	165.3
185.09572	125.8
185.13008	217.6
186.13794	98.4
186.16644	8.8
187.14714	737.2
189.12955	114.8
189.1626	525.3
189.726	89.2
191.10854	18.3
191.14517	131.2
191.18144	174.1
191.23836	5.0
191.85922	38.9
193.11894	258.0
193.1572	48.8
193.18871	49.6
195.13618	262.9
195.17561	20.4
196.14188	179.2
196.19272	15.2
197.13161	192.1
199.11331	16.0
199.1454	180.7
200.15097	40.7
201.12045	43.3
201.16225	291.6
203.10316	147.1
203.14627	137.8
203.17926	306.9
203.22826	14.4
204.18042	49.4
205.12061	178.4
205.15392	336.7
205.19487	209.0
205.26453	5.0
206.15742	42.1
207.13834	519.6
209.13121	171.0
209.15414	118.0
209.39545	13.1
209.64719	17.1
210.13657	107.2
210.46355	46.2
211.09138	60.6
213.12355	129.4
213.16237	495.2
213.28383	61.7
213.43553	29.0
215.18098	189.7
217.12431	35.3
217.15781	170.7
217.19408	864.4
217.22742	45.0
217.27318	16.0
217.38596	9.1
217.4834	37.3
217.90929	52.9
217.94168	16.1
219.13535	54.4
219.21191	474.0
219.26871	5.3
221.13985	15.4
221.19673	33.1
221.2252	133.1
223.11967	56.0
223.14793	130.8
223.1689	257.6
223.58406	66.1
224.13249	115.6
224.16211	17.3
225.16583	40.9
227.14302	75.3
227.17958	248.0
227.48021	31.4
228.17854	178.3
229.16261	51.6
229.19547	336.3
231.17061	414.1
231.21086	1556.9
231.26926	12.6
231.61058	75.1
232.20753	34.1
233.15164	99.0
233.18971	102.6
233.22369	128.2
233.45427	57.8
235.16475	388.4
235.19534	109.8
235.2343	142.1
237.22151	139.0
239.17686	393.2
239.2603	12.1
240.17563	17.2
240.23792	51.4
241.1555	119.6
241.19431	717.2
242.18465	24.6
243.17148	154.1
243.20712	383.0
243.26686	14.8
245.05055	38.0
245.15573	90.0
245.18996	454.2
245.25201	19.1
245.46497	16.9
246.1904	164.4
247.20271	65.2
247.24657	12.8
248.21321	248.1
248.27159	13.4
249.18251	202.6
251.19646	259.4
251.24066	14.0
253.51123	6.1
255.17584	86.4
255.21214	330.5
256.1843	11.1
256.2149	36.2
257.02289	31.5
257.1813	40.1
258.73154	43.9
259.14545	79.4
259.16589	81.0
259.20526	742.8
259.2576	20.1
260.0589	24.3
260.16992	65.6
263.19986	628.0
264.24268	50.1
265.19516	191.3
265.22064	194.9
267.20743	85.1
269.1882	9.2
271.24783	51.2
273.1821	512.2
273.22021	544.1
273.28973	7.2
273.53729	41.1
274.22958	144.9
275.19379	68.1
275.96964	36.4
276.98346	136.3
277.18954	35.1
277.21533	1345.1
277.30692	6.1
277.39252	16.2
278.44763	9.2
279.10376	98.0
279.19003	158.4
279.23325	152.8
280.07245	107.3
280.20953	134.3
283.70688	27.4
284.20071	43.4
284.83447	78.3
286.26126	34.2
287.19998	206.4
287.27237	818.6
287.33588	11.8
287.84509	56.0
289.01511	51.9
289.21457	191.1
291.16141	148.9
291.19778	75.2
291.22928	1364.9
291.47314	27.0
291.79977	16.4
295.24344	628.3
295.31903	10.1
296.24216	12.4
297.22473	85.0
297.25824	1512.8
297.50671	34.5
297.76486	27.4
298.26288	45.1
298.47894	35.6
299.20657	79.0
301.2142	494.8
301.28552	105.0
305.21191	278.2
305.29443	9.0
308.26465	108.8
311.16269	153.2
311.27151	1076.9
311.3468	23.3
312.26517	174.9
313.24969	700.4
313.3208	10.0
314.25146	122.4
315.26773	1793.0
315.33453	41.1
316.26773	28.0
317.25305	105.9
319.26334	65.6
321.2597	439.2
323.05768	109.1
325.21426	58.1
325.25052	153.7
325.30753	9.6
325.34891	6.0
329.28461	991.0
329.34723	15.1
330.04733	53.8
330.28519	38.0
331.13254	17.0
331.26624	467.2
333.15497	47.6
333.27905	4520.5
333.35516	30.0
333.45764	32.9
333.84662	17.1
334.1644	31.2
334.27991	446.1
334.36755	13.3
334.65408	16.5
339.26956	1497.7
339.34357	8.2
339.54248	67.0
339.63528	8.4
340.26746	181.6
340.32037	13.5
340.66727	8.3
347.21106	42.8
347.24493	71.3
347.29456	2249.5
347.49246	60.2
347.63452	27.2
347.90039	14.0
348.29852	308.6
348.38379	5.2
349.30917	38.1
350.25488	31.9
354.81647	24.1
357.189	91.1
357.21463	70.9
357.27728	4798.5
357.34579	74.8
357.36926	58.0
357.58981	31.9
358.10986	32.2
358.27777	350.2
358.68826	37.9
360.69098	76.5
361.33618	13.9
375.09778	151.1
375.25531	151.1
375.28912	2985.2
375.64594	69.0
375.7236	19.3
375.78427	20.1
375.8064	24.5
375.99329	38.8
376.2923	251.3
376.45197	36.0
392.34528	33.1
393.12518	102.2
393.20209	81.4
393.28931	327.1
393.36139	89.1
430.05453	109.0
430.11215	6.2
459.29599	12.3
478.3215	21.1
576.69403	12.3
590.18488	33.1
604.4223	25.8
701.53125	28.5
744.88538	22.1
771.98737	13.2
837.67035	34.8
837.70728	6.3
981.48364	5.0
1018.84302	62.3
1085.72876	24.6
1118.82935	14.0
1133.84985	10.1
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H8L
PEPMASS=393.300941
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=33.33
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -42.0096; sirius atomic difference: -2C, -2H, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H8L
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H8L
SCANS=1088
ADDUCT=[M+H]+
EXACTMASS=392.293641242081
FORMULA=N/A
SPLASH=splash10-0apl-9605000000-fe86b16cebd5d75ec272
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
55.05529	5726.3
57.07093	6683.7
60.25135	1721.8
67.05533	7777.7
69.07097	5137.9
69.6005	2308.4
71.08658	2517.3
79.05534	2523.5
81.07095	8166.6
83.08643	3510.5
85.96101	2148.1
86.0973	3236.0
93.07095	4887.8
95.0865	4555.3
105.07098	3639.0
107.08651	7224.7
109.10171	2643.6
117.87071	1860.5
119.08655	8940.0
119.30128	1897.0
121.10183	2677.6
125.00044	2755.5
131.08641	2858.0
153.99915	2255.7
164.22653	2040.0
184.07338	5403.3
244.35327	2332.1
329.28418	2842.2
347.29529	5746.7
349.17801	2051.3
357.28064	5251.4
375.29236	9632.6
393.302	11273.7
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H8M
PEPMASS=393.300932
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=29.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -42.0096; sirius atomic difference: -7C, -2H, 2N, 1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H8M
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H8M
SCANS=1089
ADDUCT=[M+H]+
EXACTMASS=392.29363216
FORMULA=N/A
SPLASH=splash10-002f-0259000000-f5b77919dbba1e9aeb08
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
101.05988	35.0
109.0983	20.0
131.09123	44.0
137.05602	29.0
137.12875	22.0
145.09875	35.0
152.1144	38.0
155.10823	46.0
163.15849	25.0
165.12936	30.0
167.10619	27.0
167.13783	24.0
189.16084	26.0
192.11394	30.0
201.16171	66.0
215.17485	30.0
217.19023	21.0
219.2179	48.0
220.90472	17.0
221.11687	16.0
231.20541	32.0
234.24312	44.0
247.16867	37.0
249.18552	28.0
251.09441	49.0
258.20135	40.0
263.19366	39.0
273.20673	28.0
274.2326	31.0
277.21423	145.0
287.2731	36.0
288.27368	26.0
291.23383	76.0
297.26035	22.0
303.18109	22.0
316.2767	40.0
327.24445	36.0
329.12851	22.0
329.2793	32.0
333.28381	74.0
334.28137	27.0
339.26367	38.0
343.25134	29.0
345.31555	30.0
347.29782	90.0
348.28491	26.0
349.1889	24.0
350.26544	31.0
351.25244	32.0
357.27927	118.0
358.12598	40.0
358.27148	18.0
359.17529	28.0
359.27975	26.0
361.71786	37.0
373.26434	21.0
375.29221	75.0
376.26376	39.0
377.34189	30.0
391.35321	55.0
392.29953	35.0
393.16455	41.0
393.2063	37.0
393.25351	26.0
393.29269	121.0
394.30399	45.0
394.34003	20.0
395.35449	24.0
396.2486	28.0
397.31647	21.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H8N
PEPMASS=393.301069
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -42.0094; sirius atomic difference: -2C, -2H, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H8N
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H8N
SCANS=1090
ADDUCT=[M+H]+
EXACTMASS=392.29376928038704
FORMULA=N/A
SPLASH=splash10-004j-0929000000-6fa79b68a21a4e894b5d
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=N/A
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
81.06838	26.0
105.06505	26.0
133.09886	26.0
145.10239	26.0
149.02322	53.0
149.13187	26.0
150.02673	53.0
161.09753	26.0
174.12642	53.0
175.13065	132.0
175.14748	53.0
231.20888	26.0
262.2511	26.0
277.21729	26.0
279.22699	26.0
297.2562	26.0
315.26974	53.0
329.28909	53.0
331.258	26.0
333.28177	53.0
339.26251	26.0
347.29413	79.0
357.28354	79.0
375.28644	53.0
393.20224	26.0
393.36191	26.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H8O
PEPMASS=393.30101
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -42.0095; sirius atomic difference: -2C, -2H, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H8O
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H8O
SCANS=1091
ADDUCT=[M+H]+
EXACTMASS=392.293710131836
FORMULA=N/A
SPLASH=splash10-0a7i-4898000000-dbc5e4ae53e00a89bf3a
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
38.96288	106.9
40.16264	255.1
40.1908	13.1
43.01837	104.3
43.05465	771.0
45.42673	14.0
55.05387	413.8
55.08352	12.1
55.18267	27.4
55.49735	22.2
57.07005	1726.0
57.10187	14.4
57.20465	21.4
57.40464	34.0
67.05473	164.1
67.13337	41.3
69.03282	172.7
69.06968	835.6
71.04768	212.2
71.08543	632.3
73.02817	124.4
73.0632	97.0
75.40627	86.3
79.05369	132.8
81.06985	1952.1
81.11945	7.0
82.07186	113.7
82.54953	46.9
83.04784	214.7
83.08552	1163.4
83.16026	18.1
83.26019	15.4
84.08584	100.4
84.95992	260.8
84.99281	17.0
85.0627	329.9
85.10108	797.4
85.14019	11.0
86.05935	94.1
87.04256	66.0
91.05447	177.8
93.06934	910.0
93.10299	22.2
93.38646	29.0
93.39928	42.0
95.0508	196.1
95.08409	909.8
95.12437	10.2
95.26369	23.8
95.29762	17.0
95.35873	31.7
97.06323	312.7
97.10072	506.0
97.16705	23.1
98.9827	632.1
99.07966	718.9
105.06944	420.5
107.05192	28.5
107.0862	989.8
107.40752	39.9
108.46405	5.0
109.05997	88.2
109.10082	1502.5
109.13779	36.0
109.45529	31.4
109.52592	70.6
110.0666	102.8
110.11038	26.2
111.04242	86.8
111.07803	332.4
111.11615	178.5
112.04639	222.0
113.09245	78.0
115.07405	20.0
117.06786	98.7
119.08482	870.3
120.08919	54.8
120.24493	8.2
121.06386	273.2
121.09968	836.8
121.30018	54.6
123.07751	225.4
123.11434	21.0
124.12077	54.9
125.09617	192.5
126.0208	107.9
127.11125	297.5
129.05157	110.3
129.06902	38.0
131.08514	311.6
131.12337	7.0
133.06212	57.0
133.10057	1182.6
133.14648	17.0
133.98268	41.0
135.0782	173.1
135.11636	1080.0
135.16081	24.1
137.09512	265.6
137.13014	383.1
138.06235	35.0
139.07622	133.1
140.54382	156.2
140.59912	5.0
141.06679	318.9
145.1024	370.5
145.44669	13.9
146.65018	27.5
147.07838	134.0
147.11665	853.4
147.16267	11.9
147.48837	28.0
149.09576	237.0
149.1308	819.4
149.17509	11.0
149.45137	11.4
149.48219	66.2
151.07565	351.3
151.11121	179.5
151.14786	604.8
153.09183	93.2
153.12505	148.6
153.16425	9.1
155.00978	1157.4
155.13359	13.5
155.18236	16.5
157.10304	383.0
157.17548	9.0
159.07893	60.7
159.11531	1043.3
161.09758	258.0
161.13263	1265.5
161.18559	15.0
163.06024	90.2
163.11089	449.2
163.1496	280.1
163.40022	12.3
165.15268	43.3
165.57718	38.4
166.07936	29.8
167.10738	169.5
167.17401	5.0
169.09903	173.3
170.99553	218.2
171.11871	790.4
171.16481	19.2
171.44096	36.0
173.13232	430.3
173.53275	24.1
175.07539	41.3
175.11249	206.0
175.14777	1777.9
175.39966	32.3
175.49437	11.3
175.59065	20.6
176.11827	79.8
177.1277	617.6
177.16217	155.3
179.17717	213.9
179.31	42.6
179.42592	21.3
181.1002	145.3
183.11868	363.3
184.07697	130.4
185.08955	158.4
185.09959	122.8
185.13239	212.5
186.1319	25.4
187.10974	55.1
187.15204	253.0
189.08627	120.4
189.12787	416.7
189.16507	466.7
189.64922	46.0
190.12851	62.0
190.16261	83.5
191.14413	491.1
191.17665	554.2
191.24136	13.4
192.14465	103.6
193.1235	118.5
193.19057	21.7
195.02832	84.9
195.11263	218.9
195.13658	378.0
197.13437	146.5
198.10158	123.7
199.1055	91.3
199.14842	166.1
201.16498	99.4
203.10802	128.0
203.13718	89.1
203.17976	638.5
203.23354	33.9
203.33037	9.1
203.36098	22.1
204.10475	48.8
204.18642	83.0
205.1254	22.6
205.16202	454.7
205.19696	440.9
206.02863	81.2
206.1992	127.5
207.14027	213.7
207.1725	248.5
207.20349	132.0
207.44695	26.0
209.13071	80.0
209.15221	311.5
209.20773	7.8
209.34958	18.2
211.1068	92.3
211.14845	254.3
211.37718	29.4
213.16199	783.2
214.1671	17.0
215.1459	46.3
215.17844	393.8
215.64023	21.1
217.16144	405.6
217.19427	1162.3
217.25069	26.5
219.13667	201.2
219.16811	168.5
219.20921	331.4
219.26079	10.0
221.11845	46.2
221.15187	495.4
221.18704	73.8
223.16901	167.4
223.20242	151.0
224.8365	32.1
225.14719	151.2
226.16954	154.9
227.06653	193.9
227.1468	138.8
227.17804	432.7
227.24324	10.0
227.48833	15.5
228.23596	95.0
229.19284	323.7
229.79643	57.2
231.13535	86.1
231.17297	787.7
231.21014	1716.0
231.26938	15.3
231.31715	23.6
232.05292	66.0
232.12007	107.4
232.17558	150.0
232.21553	81.8
233.22273	179.3
235.16667	514.7
235.22015	14.6
235.47166	24.3
237.16032	65.4
237.18256	298.5
239.18114	155.9
240.18619	105.3
241.15352	108.1
241.19664	131.2
241.88634	16.0
242.41666	20.2
243.04851	29.8
243.17569	45.1
243.21324	179.0
243.51158	5.1
245.15579	669.3
245.18999	432.9
245.22578	774.2
247.1665	14.1
247.20537	118.0
248.14575	24.2
249.1095	189.8
249.18236	426.1
249.24138	8.4
251.06865	57.4
251.15851	168.8
251.19743	181.8
251.23849	105.1
253.19348	186.4
255.1409	28.0
255.17522	104.4
255.20747	422.3
255.26312	8.2
255.41396	20.2
255.53543	23.3
257.19254	118.9
259.17221	246.6
259.2067	811.2
259.27356	6.0
259.3147	25.2
261.18689	160.0
261.21838	192.5
261.27972	5.3
263.16141	53.1
263.1994	1048.3
263.27557	12.3
263.56476	19.3
264.08398	183.2
265.18994	133.1
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265.27118	11.4
267.09933	30.0
269.15564	85.4
269.1825	37.0
269.2229	124.4
270.18185	25.1
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271.27036	13.6
272.20914	28.0
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273.22092	833.1
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273.94461	35.2
274.22672	25.0
274.79092	11.4
275.2066	40.1
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277.2153	1395.3
277.71545	24.9
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278.11151	45.8
278.22089	117.1
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279.20901	108.0
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280.11505	6.0
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280.26016	28.5
281.14145	26.3
283.20435	278.6
283.26474	8.6
285.25174	67.1
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287.24115	79.4
287.27264	253.1
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288.97708	40.4
289.2106	148.1
291.2305	2481.9
291.56122	24.1
291.73987	15.8
291.98889	10.0
293.16196	32.2
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296.24759	81.1
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297.22	285.5
297.25836	1419.1
297.87744	14.1
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298.10831	64.5
298.22635	39.5
298.25961	134.4
298.84454	19.4
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301.24939	198.1
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302.04526	12.0
305.21115	297.6
305.25244	158.0
306.21283	90.3
307.07703	144.1
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307.18741	177.4
307.23611	8.1
311.27576	916.4
312.28409	10.1
313.172	116.5
313.24982	464.7
313.28265	278.8
315.26978	1915.3
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315.51971	25.3
315.62381	19.1
315.69199	21.0
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316.2692	152.0
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317.17313	49.1
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321.25092	229.1
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329.2482	181.1
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329.35989	12.0
329.69028	33.3
330.29266	187.3
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331.26376	1094.7
331.33774	17.9
331.48053	14.9
331.70181	20.0
331.82797	7.1
332.13248	17.0
332.25934	43.0
332.69138	47.0
333.15317	40.1
333.23679	117.2
333.27945	4560.6
333.42636	20.0
333.48975	19.0
333.74384	19.0
333.90317	22.4
334.013	14.3
334.20657	37.9
334.28699	56.4
334.49591	38.0
334.95947	27.7
335.09839	23.2
339.27005	1893.6
339.36108	15.1
339.78784	8.4
340.08859	21.5
345.27136	43.2
347.29391	2989.4
347.42303	51.7
347.60773	61.8
347.94461	26.5
348.00961	39.5
348.29745	384.9
348.73581	12.4
349.31073	167.7
350.34595	31.3
351.2998	46.2
353.17267	35.1
357.07217	15.1
357.24088	60.5
357.27792	5660.2
357.51587	6.5
357.5994	45.6
357.64597	25.3
357.69672	16.4
357.96036	42.9
358.09064	23.1
358.20221	45.8
358.284	333.7
358.48639	41.2
358.61151	9.2
358.71078	15.8
359.25717	50.0
361.9628	8.3
365.32083	100.4
375.2475	184.6
375.28799	2913.7
375.39206	5.1
375.50015	22.8
375.52682	37.1
375.75598	6.0
375.88135	35.5
376.03235	18.2
376.08118	249.7
376.28616	392.9
376.38651	5.2
376.76788	42.3
377.11215	20.3
377.37576	18.8
377.63232	25.4
386.35239	28.2
393.16614	131.2
393.2363	204.4
393.29553	375.3
394.03214	9.0
394.07367	95.0
394.3053	138.2
463.14716	15.1
478.32263	17.4
501.63434	18.4
503.50537	30.3
503.76291	18.0
504.34595	54.6
685.42322	17.5
714.45331	99.2
754.17706	58.9
839.11047	53.6
1052.03772	5.2
1166.85779	30.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H8P
PEPMASS=393.301051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -42.0094; sirius atomic difference: -2C, -2H, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H8P
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H8P
SCANS=1092
ADDUCT=[M+H]+
EXACTMASS=392.29375082194
FORMULA=N/A
SPLASH=splash10-0a7j-2689000000-931afbdee58d4f6236ad
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
43.01702	113.3
43.05428	310.1
55.05262	59.6
57.06886	264.9
67.05372	170.5
69.06961	527.7
69.19165	24.5
71.04831	308.9
71.0853	698.7
71.1231	14.0
71.49311	11.0
79.05329	287.0
79.07944	6.0
81.06974	945.7
81.1681	16.1
81.35932	30.0
83.08591	532.5
85.06428	56.0
85.10245	228.4
86.32297	7.0
89.06041	27.5
91.0519	175.0
91.08144	11.0
93.06839	482.7
93.12223	5.6
93.43111	79.8
95.04755	191.1
95.08534	1179.0
95.1235	9.3
95.20867	6.4
95.38937	14.2
97.06509	643.1
97.09991	553.6
98.98506	129.4
99.01311	6.0
99.07854	47.1
105.0683	450.1
107.05858	157.9
107.08544	191.1
107.13186	8.0
108.03506	24.1
108.09241	129.1
109.06581	433.6
109.10091	1932.1
110.10271	212.1
110.15116	5.1
111.07959	171.6
111.11794	177.6
111.13881	23.0
111.5059	34.4
113.05827	221.1
113.09489	254.1
117.07093	148.2
117.14974	18.1
119.08429	203.5
121.06261	69.0
121.1006	366.1
123.08234	79.8
123.11585	362.1
123.58563	39.0
123.69	19.3
125.0592	342.4
125.094	70.1
125.23804	11.4
125.46017	50.2
127.07404	224.3
129.07095	60.4
129.52676	21.9
131.08502	275.2
131.73824	20.2
132.54118	18.3
133.10089	322.9
135.07808	218.9
135.11613	1018.6
135.15955	22.8
135.37065	26.0
136.12045	50.3
137.05975	105.2
137.09761	132.1
137.13257	170.6
137.45018	7.2
139.07405	66.9
141.06876	91.4
142.07513	25.0
143.03664	192.3
143.08754	190.1
145.10121	1081.3
145.16615	9.6
145.38121	22.4
146.19159	5.0
147.0793	142.0
147.116	709.3
147.29535	8.3
147.70325	18.9
148.1217	19.8
149.09607	267.8
149.13089	409.8
149.24318	10.2
151.07501	303.7
151.11176	212.0
151.14488	193.1
151.2038	5.1
152.15137	209.3
152.18625	14.8
152.50304	11.8
153.08983	154.2
153.10551	116.2
154.00386	149.1
154.07809	50.0
155.00932	854.0
157.058	28.1
157.09888	376.5
159.11696	292.2
159.17456	52.1
159.38097	51.0
159.41133	5.0
160.02663	45.3
161.0621	28.5
161.0979	253.1
161.13185	968.9
161.19453	13.3
163.11426	208.2
163.14595	573.1
163.19637	10.2
164.9964	23.1
165.12234	40.0
165.16144	108.0
167.10347	99.8
167.13972	232.9
167.19669	7.1
167.56125	16.7
168.14749	76.9
169.09821	236.8
169.14485	9.0
169.16745	5.0
170.10437	236.6
170.14372	12.4
170.99599	71.4
171.11807	620.0
171.16821	16.4
171.42744	15.0
171.66884	12.0
173.09	153.2
173.10623	238.2
173.1306	607.5
175.11014	385.0
175.14832	1290.8
175.24121	11.0
175.49948	40.0
175.60278	8.5
176.2524	47.9
177.09129	63.8
177.12202	168.3
177.16339	248.1
177.1787	114.5
177.79625	50.6
178.13461	178.1
178.18138	70.1
179.10556	222.3
179.13994	196.2
179.17737	154.7
181.01501	57.0
181.12334	167.7
183.04309	69.7
183.11652	113.3
185.0943	118.0
185.13113	660.4
185.18393	11.0
185.38582	24.5
185.5305	41.3
186.14581	24.0
187.1075	78.2
187.14572	327.1
187.30771	17.9
187.5148	31.3
189.0858	117.6
189.12846	80.3
189.16325	491.8
189.2076	19.8
190.16286	48.4
191.17577	153.2
193.12056	272.7
193.15675	43.2
196.70593	37.8
197.13573	78.7
199.1098	70.0
199.14836	341.8
199.44183	17.1
201.13063	96.7
201.16486	205.1
203.10384	142.0
203.14001	404.0
203.17743	487.0
203.72679	48.5
204.04526	24.3
204.17874	30.1
205.15982	279.0
205.19193	482.8
207.10033	57.3
207.13585	145.2
207.1685	166.4
207.20976	19.2
207.29655	7.1
209.01802	87.0
209.048	10.0
209.15198	599.8
209.20897	10.0
210.13475	52.3
211.14471	124.2
212.14803	90.0
213.04185	184.3
213.12666	76.5
213.16249	376.3
213.364	21.3
213.78584	23.8
215.14377	172.9
215.17856	171.8
217.15346	272.4
217.19562	459.3
217.53979	92.0
218.3416	16.2
219.20789	318.6
221.12274	18.5
221.15338	923.3
221.19519	65.4
221.29457	18.3
221.6846	44.8
223.14742	181.7
223.16698	74.7
223.20244	104.0
225.16187	194.2
225.22797	5.0
225.59377	23.1
226.15897	67.3
227.13857	59.6
227.17786	877.8
227.24704	14.1
227.80859	47.5
229.15598	197.6
229.19392	561.0
229.25934	16.0
231.11731	131.3
231.17642	376.1
231.21056	2806.0
231.52367	31.3
231.98012	32.2
232.21419	17.7
233.15508	137.1
233.18521	101.7
233.22429	151.1
233.50163	22.1
233.60292	14.7
235.13347	87.7
235.16927	166.7
235.21089	72.7
238.05762	159.5
238.18732	17.7
238.9319	59.4
239.17953	202.0
240.00308	31.4
241.15479	352.6
241.19391	738.9
241.24362	17.1
242.19363	239.9
242.27617	5.2
243.17197	358.0
243.21149	259.8
244.41119	109.3
245.1286	73.4
245.15886	92.0
245.18729	958.5
245.22255	583.4
245.85312	70.8
247.20247	76.6
248.21211	57.0
249.18649	521.0
249.25818	8.6
250.18863	50.1
251.0743	27.2
251.17149	133.8
251.20026	179.0
255.16901	36.9
255.21033	714.5
255.2666	15.0
256.17169	185.2
256.21304	87.2
257.18768	150.6
257.22318	111.0
257.66147	101.8
259.16721	181.2
259.20187	222.5
259.23853	117.5
260.31647	19.2
261.18073	180.0
261.22198	37.1
263.16428	63.9
263.19717	483.2
263.67688	19.1
265.18253	57.3
265.21161	281.6
269.18973	88.8
269.22034	66.1
270.18414	36.1
270.25082	60.3
270.84146	78.1
271.0799	44.3
271.21194	23.4
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271.55582	5.0
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273.22186	961.7
273.51923	21.1
274.09225	88.3
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275.1954	51.1
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276.20053	15.0
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278.26251	9.0
278.70831	14.0
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279.19055	6.1
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281.80679	74.8
283.19785	48.5
283.24387	19.0
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285.22208	24.8
285.68991	42.0
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287.24319	139.0
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291.46072	12.2
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291.72845	14.0
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293.22049	91.2
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297.17758	95.8
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298.01596	33.0
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301.25073	225.7
301.31531	7.1
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305.20407	11.3
305.24753	171.2
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313.44061	14.2
313.69312	7.2
314.25903	211.7
315.17355	31.0
315.26788	2311.6
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317.18314	23.2
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329.33734	14.0
329.36258	5.1
329.49051	24.9
329.79822	52.4
330.272	31.6
330.54477	82.8
331.26315	1110.9
331.56897	27.3
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332.29654	45.2
333.14514	356.5
333.19891	16.3
333.27826	5552.9
333.55505	21.2
333.6124	44.5
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333.81479	34.0
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333.96048	23.2
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334.22879	46.0
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334.34229	7.1
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339.26685	1873.0
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340.66663	19.6
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346.97037	92.4
347.29355	3434.0
347.41351	36.0
347.49197	22.2
347.55383	9.6
347.7182	15.1
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347.88086	65.1
347.92026	35.6
348.29764	251.0
348.56174	19.1
348.97739	60.7
349.3042	141.5
350.3187	56.8
353.18201	85.7
357.20459	41.5
357.27887	7191.8
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357.43433	34.4
357.54022	41.3
357.59232	108.3
357.68259	9.1
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357.78806	47.2
357.86005	89.5
357.9729	46.1
357.99292	48.6
358.05261	19.0
358.15378	64.9
358.1745	97.7
358.28223	421.3
358.69073	65.1
358.92679	55.8
360.33963	45.8
361.91202	24.2
362.26974	48.1
363.22897	88.8
375.23108	10.0
375.28897	3454.6
375.3927	30.0
375.74994	15.0
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376.09717	244.1
376.168	21.0
376.28842	144.3
376.51932	15.8
393.20639	91.1
393.24899	17.5
393.29669	201.2
393.32526	111.3
394.14594	50.4
394.2081	15.0
394.26764	24.1
394.29648	49.6
467.07126	29.6
526.86108	5.1
593.84015	32.1
654.16199	85.1
691.36407	11.3
732.99469	52.2
782.38879	34.1
1054.59143	29.0
1145.01465	36.7
1182.84546	17.3
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H8Q
PEPMASS=393.301125
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -42.0094; sirius atomic difference: -2C, 1N, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H8Q
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H8Q
SCANS=1093
ADDUCT=[M+H]+
EXACTMASS=392.293824572754
FORMULA=N/A
SPLASH=splash10-0a59-3898000000-56a1a735c4a1e857143d
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
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43.08047	6.1
54.15071	21.1
55.01944	258.4
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71.08559	747.3
81.06951	531.7
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92.05861	14.6
93.07024	595.1
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95.36111	21.6
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97.1011	268.5
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121.06242	82.5
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135.53261	7.8
137.09404	48.1
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143.08339	134.0
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145.16692	14.6
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146.06555	16.1
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147.11534	531.4
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148.11989	48.7
149.09401	72.3
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153.12439	97.0
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157.14905	8.2
159.32802	28.8
160.98012	91.8
161.09558	265.4
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162.09691	115.1
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165.09146	35.0
165.12543	200.1
165.15967	104.2
167.38113	37.1
170.9939	108.8
171.02707	6.1
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171.18173	7.0
172.10591	14.3
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173.13078	110.0
175.07118	47.1
175.11267	86.7
175.14746	465.0
175.65448	34.2
176.14474	47.1
177.08694	36.0
177.12509	57.0
177.15721	75.2
179.1084	177.2
179.13986	209.6
179.1779	113.6
181.11546	120.2
181.15593	129.7
181.18617	13.4
182.15486	24.9
183.11682	82.0
184.86128	45.8
185.13376	181.2
186.13693	91.1
187.14415	128.0
189.12584	101.1
189.15622	115.3
191.1412	109.8
191.17621	90.7
195.1382	179.0
195.19391	10.2
195.87936	12.0
197.13217	59.0
198.13757	16.1
199.14598	205.3
201.02031	132.1
201.16273	199.5
201.19238	68.8
201.59381	11.1
201.8623	90.3
202.87114	116.1
203.1024	21.1
203.14484	147.3
203.17564	90.2
204.96036	31.2
205.15987	93.2
205.19571	90.1
207.09946	107.2
207.14194	66.0
208.00935	87.3
208.11812	75.4
209.10663	67.9
209.18915	52.2
213.04416	78.0
213.16359	98.3
213.60915	6.4
214.13548	65.0
214.90251	56.3
215.13731	21.6
215.17793	83.4
216.57111	40.0
217.15727	353.4
217.19182	306.8
218.1918	54.4
218.20674	18.0
219.13785	109.1
219.17468	90.3
219.21022	163.4
220.90186	80.1
221.15352	131.8
222.01556	79.0
225.06743	228.8
225.15944	132.9
225.18677	15.3
226.88341	144.9
226.91655	18.3
227.048	11.4
227.17894	39.1
229.15508	74.8
229.1947	298.6
230.19281	161.6
231.18211	273.1
231.2094	869.0
231.29102	6.0
232.21732	81.1
233.14616	50.0
234.13467	96.5
235.16394	72.4
237.16002	67.8
237.17949	26.9
237.33813	11.4
239.17982	86.0
241.19319	222.8
243.2135	46.0
245.1497	187.6
245.18852	320.3
245.22705	426.6
246.05014	49.6
246.1899	67.7
246.9209	15.1
247.2011	148.9
247.25162	9.9
249.18703	323.3
250.183	40.7
251.17168	148.5
251.19859	518.4
255.17145	145.4
255.20476	286.1
256.15323	26.2
259.20383	366.4
263.19843	357.9
263.22635	112.8
264.18582	36.1
265.14752	104.1
265.21292	105.5
269.19034	135.0
269.21558	66.2
270.19513	154.9
271.24075	122.1
271.28561	10.4
272.98468	33.7
273.18176	96.8
273.22256	530.5
274.79733	31.3
275.19666	100.8
277.13681	79.3
277.1781	254.3
277.21353	419.3
277.28778	9.0
278.2171	89.4
278.77921	57.8
279.22601	244.0
287.19897	264.0
287.27325	300.0
288.2804	24.5
289.15982	77.1
291.19208	149.5
291.23093	511.7
295.20303	53.8
295.24182	197.4
297.25537	930.2
297.32605	27.0
297.48785	18.2
298.2558	110.2
301.21362	113.5
303.17697	72.0
305.20865	114.2
311.26791	444.5
311.46307	24.7
311.53549	17.7
313.20633	9.4
313.25354	272.2
314.2438	95.4
315.26926	679.9
316.26718	33.0
316.79355	66.0
317.72818	27.1
317.84628	5.1
317.87451	149.0
317.97296	67.2
318.08139	61.4
319.10602	44.0
319.22586	69.2
319.28619	34.1
322.05618	68.1
329.0433	134.5
329.28699	513.1
329.93759	9.1
330.285	163.0
331.2634	220.7
331.98041	24.6
332.12082	119.4
332.25421	65.2
333.15384	40.4
333.27856	2215.7
333.33966	24.1
333.36356	18.1
334.08948	8.3
334.15234	128.3
334.27847	46.4
334.42453	7.0
339.26846	636.4
339.95459	21.7
340.08301	45.4
342.46051	53.5
342.96811	12.2
346.97607	74.9
347.25146	23.1
347.29428	1441.2
347.71503	25.1
348.00461	10.7
348.28729	308.8
348.38644	10.0
349.3093	54.9
350.18384	143.5
351.29224	23.6
357.21924	25.7
357.27802	2772.4
357.46063	7.0
357.70456	12.7
358.00656	13.1
358.15134	11.2
358.28201	162.4
358.33582	9.2
358.79614	7.2
361.19162	62.1
361.26981	115.2
363.00577	27.0
373.49509	16.1
373.92471	122.9
375.08508	52.1
375.28879	1400.4
375.46667	15.4
375.54773	21.0
375.97101	49.6
376.2879	156.5
376.96887	39.0
389.38217	17.4
393.2157	102.1
393.31613	69.2
394.32266	87.1
425.49631	17.7
943.84924	36.4
961.10553	101.5
961.9502	187.0
1173.33191	28.1
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H8R
PEPMASS=393.301235
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -42.0093; sirius atomic difference: -2C, -2H, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H8R
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H8R
SCANS=1094
ADDUCT=[M+H]+
EXACTMASS=392.293935475848
FORMULA=N/A
SPLASH=splash10-00ar-3955000000-38f99482afaa1266dd17
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=N/A
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
57.06867	7.0
69.06887	7.0
71.08723	13.0
81.06979	13.0
82.06482	13.0
86.09645	26.0
93.06836	13.0
95.085	13.0
97.06757	13.0
97.10237	7.0
107.08405	7.0
117.06747	7.0
119.08578	7.0
123.11616	7.0
125.0009	20.0
125.09409	7.0
132.08011	7.0
147.07686	7.0
147.1214	13.0
149.02408	13.0
151.02751	7.0
161.13234	13.0
173.5869	7.0
174.12886	72.0
175.13495	40.0
175.14243	13.0
184.07285	86.0
185.13412	13.0
203.14102	7.0
203.17928	7.0
217.19661	13.0
221.15718	7.0
231.21088	7.0
233.22556	7.0
236.23793	53.0
241.19618	13.0
259.20569	7.0
262.25049	33.0
262.25964	13.0
264.26956	20.0
277.20236	7.0
287.20581	7.0
287.26566	7.0
291.23419	7.0
295.23965	7.0
297.25262	7.0
311.27582	7.0
315.27084	13.0
329.28491	13.0
333.2775	40.0
339.26593	13.0
347.29749	13.0
357.26813	13.0
357.27612	20.0
375.29227	40.0
393.19955	7.0
393.22195	7.0
393.30038	13.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H8S
PEPMASS=393.301249
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -42.0093); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H8S
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H8S
SCANS=1095
ADDUCT=[M+H]+
EXACTMASS=392.2939486071341
FORMULA=N/A
SPLASH=splash10-01qk-0539000000-4c2af0f86b8f3a28827a
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=N/A
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
149.02174	26.0
184.0706	79.0
262.25549	53.0
287.20413	26.0
315.26434	26.0
329.2861	26.0
339.26202	26.0
347.29623	53.0
357.27231	26.0
393.20709	26.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H8T
PEPMASS=393.301412
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -42.0091; sirius atomic difference: -2C, -2H, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H8T
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H8T
SCANS=1096
ADDUCT=[M+H]+
EXACTMASS=392.294112498012
FORMULA=N/A
SPLASH=splash10-0560-1359000000-5c8ff891d5a347d0cae8
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=N/A
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
55.0533	26.0
71.08421	26.0
95.08179	26.0
105.06596	26.0
109.09557	26.0
133.09984	26.0
149.01904	26.0
149.13287	26.0
184.07152	105.0
217.19556	26.0
229.1933	53.0
231.20781	26.0
249.17958	26.0
259.20279	26.0
262.2522	79.0
277.21603	53.0
287.27011	26.0
291.23151	26.0
329.28506	26.0
333.28027	184.0
339.2688	26.0
347.28732	26.0
357.2793	158.0
375.29025	105.0
393.20331	26.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H8U
PEPMASS=393.301478
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=29.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -42.009; sirius atomic difference: -4C, -2H, 4N, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H8U
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H8U
SCANS=1097
ADDUCT=[M+H]+
EXACTMASS=392.29417768
FORMULA=N/A
SPLASH=splash10-002e-0129000000-241d048cf8bfbde0ba0b
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
100.70656	18.0
133.10144	33.0
135.1179	32.0
181.12122	43.0
191.1815	21.0
194.12639	39.0
205.14505	26.0
219.06125	33.0
220.96349	29.0
229.19096	26.0
242.86519	19.0
267.2157	19.0
293.25687	31.0
297.26044	25.0
298.24707	17.0
312.23981	22.0
313.25067	39.0
314.25534	24.0
327.25177	38.0
329.24213	28.0
329.28851	29.0
333.27347	29.0
345.27408	79.0
347.19858	27.0
347.29666	56.0
350.27951	40.0
353.75961	23.0
354.2825	30.0
357.27875	25.0
358.28085	23.0
373.20981	30.0
374.28467	20.0
375.29071	46.0
376.32477	20.0
379.32382	33.0
391.34723	45.0
393.31467	19.0
394.16849	34.0
394.40689	22.0
395.32361	32.0
396.17691	27.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H8V
PEPMASS=393.301611
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -42.0089; sirius atomic difference: -2C, -2H, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H8V
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H8V
SCANS=1098
ADDUCT=[M+H]+
EXACTMASS=392.294310558113
FORMULA=N/A
SPLASH=splash10-0560-1905000000-16c69696aa26baefbce3
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=N/A
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
67.05425	13.0
95.08281	13.0
97.0988	13.0
109.10112	26.0
124.99884	13.0
149.13083	13.0
150.02742	26.0
159.11794	13.0
161.1377	13.0
174.12903	40.0
175.13139	40.0
184.07315	66.0
189.16333	13.0
199.1172	13.0
231.20761	13.0
329.2825	26.0
333.28284	40.0
339.26102	13.0
347.29263	26.0
357.27936	53.0
375.27939	13.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H8W
PEPMASS=393.301609
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -42.0089; sirius atomic difference: -2C, -2H, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H8W
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H8W
SCANS=1099
ADDUCT=[M+H]+
EXACTMASS=392.294309148499
FORMULA=N/A
SPLASH=splash10-01si-1968000000-b6ad303d55177ad27ab5
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=N/A
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
71.08438	13.0
79.05231	13.0
81.06812	13.0
86.09477	13.0
95.09158	13.0
97.10347	13.0
105.06898	26.0
121.10104	13.0
133.10153	26.0
145.09831	13.0
147.1181	26.0
149.02252	26.0
149.12944	13.0
151.02422	13.0
151.11102	13.0
159.11646	13.0
161.1362	53.0
171.11359	26.0
175.15033	26.0
184.07144	79.0
185.12888	13.0
193.12187	26.0
205.15993	13.0
227.18102	40.0
231.13458	13.0
231.16679	13.0
231.2076	40.0
235.16557	13.0
245.22406	13.0
255.20651	13.0
262.25415	40.0
264.26639	13.0
273.23206	13.0
277.22037	40.0
291.23349	13.0
297.26172	26.0
315.26785	40.0
329.28967	40.0
333.27972	53.0
339.25781	13.0
347.29462	66.0
357.27332	79.0
375.29227	66.0
384.32397	13.0
393.3006	13.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H8X
PEPMASS=393.301741
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -42.0088; sirius atomic difference: -3C, -2H, 2N, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H8X
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H8X
SCANS=1100
ADDUCT=[M+H]+
EXACTMASS=392.29444121095503
FORMULA=N/A
SPLASH=splash10-001i-3987000000-4bf9d0efd0082636ee8c
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=N/A
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
37.00858	13.0
67.05291	13.0
82.06613	13.0
85.0994	13.0
93.06847	40.0
95.08788	13.0
97.09972	26.0
107.08133	13.0
109.10201	13.0
117.06775	13.0
124.99967	40.0
137.09296	13.0
147.07738	13.0
149.02118	13.0
150.02295	13.0
161.13478	26.0
175.15068	26.0
184.0737	119.0
185.13498	26.0
195.11774	13.0
201.16388	13.0
203.14406	40.0
207.13554	13.0
211.14738	13.0
221.15416	13.0
229.19121	13.0
231.21001	26.0
241.19318	26.0
245.22429	13.0
255.20897	13.0
259.20041	13.0
262.25436	53.0
277.21582	26.0
287.27466	26.0
291.22882	13.0
315.26541	26.0
329.28201	13.0
333.28232	53.0
347.29199	40.0
357.27863	79.0
375.29221	40.0
384.32388	13.0
393.21643	13.0
393.31448	26.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H8Y
PEPMASS=393.301889
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -42.0086; sirius atomic difference: -2C, -2H, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H8Y
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H8Y
SCANS=1101
ADDUCT=[M+H]+
EXACTMASS=392.294589363127
FORMULA=N/A
SPLASH=splash10-0560-0649000000-304d4d887036707a27b5
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=N/A
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
105.06854	26.0
119.08368	26.0
135.11304	26.0
149.13417	53.0
175.14989	53.0
184.07675	158.0
189.13005	26.0
231.20934	26.0
236.24512	26.0
262.25378	79.0
273.22232	26.0
277.21765	26.0
291.23071	26.0
295.24591	26.0
315.27252	53.0
329.27908	26.0
333.28455	79.0
339.27313	79.0
347.29169	26.0
357.27838	158.0
375.29202	105.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H8Z
PEPMASS=393.301969
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -42.0085; sirius atomic difference: -2C, -2H, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H8Z
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H8Z
SCANS=1102
ADDUCT=[M+H]+
EXACTMASS=392.294669214983
FORMULA=N/A
SPLASH=splash10-0ayj-0924000000-e6cebd60ed9355cb045c
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=N/A
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
81.06969	13.0
91.05174	13.0
93.06425	13.0
107.08413	26.0
109.09894	13.0
119.08596	13.0
124.99798	13.0
133.10182	13.0
145.09009	13.0
147.11325	13.0
149.0228	66.0
149.1349	13.0
150.02458	13.0
151.02797	26.0
155.01169	26.0
171.11017	13.0
174.12581	66.0
175.13004	40.0
175.14873	26.0
184.07362	79.0
187.14488	13.0
189.12686	13.0
231.20781	13.0
236.23271	13.0
259.20267	13.0
262.25204	26.0
263.20218	13.0
295.2464	26.0
297.25455	13.0
315.27298	53.0
329.28464	13.0
333.28238	26.0
339.2605	13.0
347.29733	26.0
357.2814	53.0
375.2923	26.0
393.21094	26.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H90
PEPMASS=393.302213
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -42.0083; sirius atomic difference: -2C, -2H, -1O; buddy atomic difference: -2C, -2H, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H90
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H90
SCANS=1103
ADDUCT=[M+H]+
EXACTMASS=392.294912691644
FORMULA=N/A
SPLASH=splash10-001i-2987000000-b24dac9873f815df0e26
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=N/A
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
55.05398	11.0
57.06968	5.0
69.06889	5.0
71.08249	5.0
79.05405	5.0
81.07114	11.0
83.08532	11.0
86.09788	21.0
91.05326	11.0
93.07124	11.0
95.08654	11.0
98.98084	5.0
105.06944	16.0
107.08867	11.0
109.09909	11.0
119.0861	16.0
121.09837	5.0
123.11651	11.0
125.00443	21.0
133.10519	16.0
135.11552	5.0
145.10039	11.0
147.11505	11.0
149.02289	11.0
149.0936	5.0
149.13155	11.0
150.0264	16.0
157.09741	5.0
161.13116	11.0
163.10948	5.0
163.14737	16.0
171.11945	11.0
173.13568	5.0
175.14876	11.0
179.10396	5.0
184.07172	74.0
185.07727	11.0
185.13107	5.0
187.14682	5.0
199.14548	5.0
203.18222	11.0
205.19252	5.0
215.14375	5.0
215.18105	5.0
217.1935	16.0
219.2153	5.0
221.14986	5.0
229.19751	11.0
231.17552	11.0
231.20988	26.0
235.16136	5.0
236.23912	21.0
241.19084	16.0
245.19096	11.0
245.22856	16.0
247.20335	5.0
255.17723	5.0
259.2048	5.0
262.25189	21.0
263.20432	11.0
265.27078	5.0
273.22504	11.0
277.22269	16.0
279.2442	11.0
287.19785	11.0
287.26965	5.0
291.23343	16.0
295.23404	5.0
297.25919	16.0
301.29349	5.0
311.27512	26.0
313.25195	11.0
315.27267	21.0
321.25989	11.0
329.27917	16.0
331.26086	16.0
333.27689	37.0
339.27316	16.0
347.29697	37.0
357.24896	5.0
357.28366	53.0
375.28638	37.0
384.31522	5.0
393.29449	11.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H91
PEPMASS=393.302208
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -42.0083; sirius atomic difference: -2C, -2H, -1O; buddy atomic difference: -2C, -2H, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H91
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H91
SCANS=1104
ADDUCT=[M+H]+
EXACTMASS=392.294908248594
FORMULA=N/A
SPLASH=splash10-0a59-2759000000-4bd6d11e2866945c1605
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=N/A
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
55.05315	26.0
79.05199	53.0
81.06653	26.0
83.0472	26.0
83.08453	26.0
93.07047	53.0
95.08302	26.0
99.07709	26.0
105.07016	79.0
107.08064	26.0
109.09985	105.0
119.08389	26.0
123.1143	26.0
131.0883	79.0
133.09808	26.0
145.09645	26.0
147.11624	53.0
149.02237	26.0
159.11813	26.0
161.13431	53.0
163.14694	79.0
169.10178	26.0
175.14653	53.0
181.15863	26.0
184.0695	26.0
189.15962	26.0
193.12386	53.0
201.16161	26.0
203.17802	53.0
217.15804	26.0
217.18925	26.0
227.1769	26.0
229.15689	26.0
231.20992	79.0
243.16928	26.0
259.20731	53.0
262.25217	53.0
263.20001	26.0
265.21127	26.0
273.21603	26.0
277.2066	26.0
277.22073	53.0
291.2291	26.0
295.24426	26.0
297.25485	26.0
311.28076	26.0
315.27087	132.0
329.28513	26.0
331.25916	26.0
333.28033	184.0
339.26627	26.0
347.29529	105.0
357.27939	316.0
375.29034	132.0
393.30429	53.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H92
PEPMASS=393.302562
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=29.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -42.0079); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H92
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H92
SCANS=1105
ADDUCT=[M+H]+
EXACTMASS=392.29526232
FORMULA=N/A
SPLASH=splash10-0ar0-0329000000-ff0d2c28d97009e2e1a3
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
149.0071	32.0
158.96184	33.0
175.14378	28.0
177.16064	32.0
179.1114	31.0
195.12137	26.0
196.0717	25.0
215.1781	30.0
227.18076	26.0
242.94591	23.0
265.21011	33.0
293.82907	28.0
315.26501	32.0
329.28934	44.0
331.04639	32.0
333.27173	34.0
339.27048	25.0
347.29462	26.0
355.30399	56.0
357.11166	36.0
375.28683	26.0
379.31265	19.0
392.14926	31.0
393.15247	28.0
393.26346	24.0
393.29593	19.0
394.24313	48.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H93
PEPMASS=393.302877
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -42.0076; sirius atomic difference: -2C, -2H, -1O; buddy atomic difference: -2C, -2H, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H93
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H93
SCANS=1106
ADDUCT=[M+H]+
EXACTMASS=392.295576687477
FORMULA=N/A
SPLASH=splash10-003r-3859000000-e3ee4a96e6e361aaf5ca
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=N/A
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
69.06868	26.0
81.06975	53.0
91.0559	26.0
95.08376	53.0
109.10064	26.0
121.10008	26.0
125.09466	26.0
133.09894	53.0
147.11716	26.0
149.02156	26.0
161.13525	53.0
174.60956	26.0
175.14566	26.0
175.155	26.0
177.16473	53.0
184.07436	53.0
203.13882	26.0
215.1779	26.0
229.19225	26.0
231.21104	53.0
241.19431	26.0
259.21078	26.0
287.27618	26.0
291.23279	26.0
295.23343	26.0
315.26718	26.0
329.25061	26.0
329.28391	53.0
333.28171	79.0
347.29932	53.0
357.27814	105.0
375.29727	105.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H94
PEPMASS=393.302992
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -42.0075; sirius atomic difference: -2C, -2H, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H94
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H94
SCANS=1107
ADDUCT=[M+H]+
EXACTMASS=392.295691504851
FORMULA=N/A
SPLASH=splash10-01q9-3956000000-a91b5574c3818872c20a
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=N/A
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
43.055	13.0
69.06796	13.0
81.07008	26.0
86.09674	26.0
91.05611	26.0
93.06593	13.0
95.08529	13.0
97.0623	13.0
105.0695	13.0
107.08873	26.0
119.08608	26.0
121.06258	13.0
133.10345	26.0
135.11377	13.0
147.11485	13.0
153.12503	13.0
159.12009	26.0
161.13266	53.0
175.14462	26.0
175.15398	13.0
184.07701	105.0
187.14247	26.0
203.14738	26.0
217.19485	26.0
231.21335	13.0
236.23825	26.0
245.22763	13.0
259.20148	13.0
262.25311	66.0
277.21445	13.0
287.20615	13.0
287.26837	13.0
291.22968	13.0
315.26865	26.0
329.28522	13.0
333.28296	53.0
339.26883	13.0
347.29514	26.0
357.27643	40.0
375.29529	66.0
393.20264	13.0
393.24747	13.0
393.3371	13.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H95
PEPMASS=393.304324
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -42.0062); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H95
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H95
SCANS=1108
ADDUCT=[M+H]+
EXACTMASS=392.297023947205
FORMULA=N/A
SPLASH=splash10-001i-3639000000-69fd1627b8e7f59563c9
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=N/A
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
57.06925	13.0
81.06829	13.0
83.08632	13.0
86.09498	26.0
107.08562	13.0
149.02136	26.0
163.14589	13.0
184.07416	66.0
213.16432	26.0
231.20871	13.0
262.2486	13.0
315.25949	13.0
329.27863	13.0
333.27637	26.0
347.29654	26.0
357.27261	26.0
375.28345	26.0
393.20477	13.0
393.2944	13.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H96
PEPMASS=393.310188
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -42.0003; sirius atomic difference: -3C, -2H, 2N, -2O; buddy atomic difference: -3C, -2H, 2N, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H96
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H96
SCANS=1109
ADDUCT=[M+H]+
EXACTMASS=392.302887649749
FORMULA=N/A
SPLASH=splash10-003r-1966000000-a0727655a291fd64e50c
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=N/A
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
41.03712	13.0
71.08736	13.0
79.05418	26.0
81.07	13.0
83.08417	13.0
95.08532	13.0
105.06816	13.0
107.083	13.0
109.09927	13.0
119.08476	26.0
124.99832	26.0
133.10869	26.0
149.02142	13.0
151.02832	13.0
161.13145	26.0
163.15128	13.0
171.12161	26.0
174.12617	66.0
175.12851	26.0
175.14534	13.0
184.07205	92.0
185.13335	26.0
189.12527	13.0
189.16606	26.0
199.14584	13.0
203.17656	13.0
217.15642	26.0
217.19182	13.0
227.1752	13.0
229.1958	13.0
231.21031	66.0
241.19568	26.0
255.2093	13.0
259.16663	13.0
262.25009	13.0
275.20435	13.0
277.21146	13.0
287.27261	13.0
291.22916	13.0
291.24362	26.0
295.23703	13.0
297.25488	26.0
313.24509	13.0
315.27078	53.0
329.28751	40.0
331.25894	26.0
333.28528	40.0
339.27121	13.0
347.29501	40.0
357.27634	79.0
375.28714	40.0
393.20844	13.0
393.29245	13.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H97
PEPMASS=393.310984
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -41.9995; sirius atomic difference: -2C, -2H, -1O; buddy atomic difference: -3C, -2H, 2N, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H97
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H97
SCANS=1110
ADDUCT=[M+H]+
EXACTMASS=392.30368440856
FORMULA=N/A
SPLASH=splash10-057i-1669000000-93f1b5a087eab8f96e68
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=N/A
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
71.08456	26.0
73.06554	26.0
81.0708	26.0
85.10171	26.0
93.07221	53.0
95.09028	53.0
97.10493	53.0
105.07045	53.0
107.08384	26.0
109.10159	53.0
117.07034	26.0
118.7175	26.0
121.10252	26.0
133.10301	53.0
135.11661	26.0
145.09979	53.0
147.11617	53.0
157.10385	26.0
159.10725	26.0
161.13051	53.0
161.13768	26.0
163.1449	26.0
171.11691	26.0
174.13074	53.0
175.12563	26.0
175.14618	53.0
187.14801	26.0
189.12222	26.0
189.16107	53.0
195.13858	26.0
199.14667	53.0
201.16098	26.0
203.17537	26.0
213.16473	53.0
217.18637	26.0
219.21234	26.0
227.17599	53.0
231.21111	79.0
241.15479	26.0
241.19208	26.0
245.18777	26.0
245.2298	53.0
255.21457	26.0
262.25543	53.0
275.19571	53.0
277.21219	79.0
279.23367	53.0
287.27094	53.0
291.22745	53.0
295.24014	26.0
297.25314	53.0
311.2739	53.0
313.25323	53.0
313.26324	26.0
315.26895	132.0
329.28302	79.0
331.25443	26.0
331.29556	26.0
333.2601	26.0
333.28073	105.0
339.27182	105.0
347.28769	132.0
357.27692	264.0
375.29312	132.0
393.30136	53.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H98
PEPMASS=393.320312
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -41.9902; sirius atomic difference: -5C, 2H, 1O; buddy atomic difference: -5C, 2H, 1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H98
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H98
SCANS=1111
ADDUCT=[M+H]+
EXACTMASS=392.3130125
FORMULA=N/A
SPLASH=splash10-0006-5619000000-5cf2ab956a8887c24224
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
51.9516	372.8
53.14167	332.6
53.82546	345.6
54.92959	408.0
57.07026	5910.8
59.0489	5037.7
60.69912	318.6
60.7543	383.5
67.05383	603.0
69.06979	1374.3
70.36388	374.9
71.08527	19958.2
71.71288	336.6
81.06958	2018.4
83.08507	2130.6
85.06403	643.0
85.10066	972.9
86.06035	383.3
89.05942	6114.9
93.0692	633.3
95.08526	2812.3
97.10076	2285.8
99.0799	995.0
101.05859	418.3
103.07499	399.2
104.77957	363.7
105.06908	880.7
105.09638	377.3
107.07007	1771.3
107.08467	953.1
109.10093	2987.4
111.07995	377.2
111.11591	1294.1
111.8045	362.2
113.0953	458.5
113.1316	1360.2
117.09088	4678.6
117.49339	337.8
119.08453	1223.6
120.46268	409.0
121.10105	1513.6
123.07945	536.4
123.11676	2289.4
125.09484	933.8
127.11093	441.6
131.08406	465.3
133.08569	1924.1
133.10068	1501.2
135.08026	426.7
135.11655	2298.9
137.09528	759.3
137.13161	1182.8
139.11162	433.4
140.42137	401.1
143.08505	464.9
145.09946	1095.2
147.07959	629.7
147.10052	791.9
147.11571	1348.1
149.09596	445.5
149.13196	1732.8
151.07288	814.5
151.11081	1076.1
151.14713	999.3
153.08977	422.5
153.1264	696.8
157.10031	933.9
159.11589	1009.7
161.13155	1175.2
163.14822	1968.4
165.1109	847.1
167.10568	370.3
171.11536	730.9
171.17377	422.3
173.13127	1109.0
175.11037	569.4
175.14719	1034.0
176.78253	414.4
177.1631	837.4
179.14146	567.8
185.13136	617.3
187.11171	464.0
187.14671	1085.2
189.16231	926.0
191.14076	454.0
197.13054	661.8
199.14778	704.4
201.16309	440.6
203.10393	407.7
203.17735	804.8
205.12213	450.8
207.13647	647.7
209.13127	683.8
211.14677	469.4
213.12486	695.8
213.16267	682.4
215.17749	458.8
217.15915	405.0
217.19447	417.8
221.18983	552.4
223.14896	683.6
225.1628	639.2
227.1776	621.3
231.20956	635.7
232.63347	398.6
235.16832	529.6
243.20943	601.9
251.17796	466.7
253.15678	621.9
263.14282	612.8
267.20795	448.5
269.18552	665.1
279.19189	1967.6
283.16727	633.5
300.7916	423.9
323.23416	471.7
329.28186	1045.2
333.21817	615.9
333.27686	649.0
337.21603	454.8
347.23563	947.6
347.29248	1312.5
349.25189	665.5
351.22879	461.0
357.28061	1769.9
365.24582	859.5
365.28351	1376.7
371.1571	464.4
375.22989	3190.9
375.27234	2738.0
392.21854	574.7
392.25751	2316.2
393.06049	937.1
393.20285	10714.8
393.24084	11573.4
393.27771	23425.9
393.31372	5368.5
394.07648	2578.3
394.12781	774.8
394.20731	1201.4
394.23715	1491.3
394.28107	2521.6
394.31689	575.3
395.0755	1014.4
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H99
PEPMASS=393.319885
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -41.9906; sirius atomic difference: -5C, 2H, 1O; buddy atomic difference: -5C, 2H, 1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H99
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H99
SCANS=1112
ADDUCT=[M+H]+
EXACTMASS=392.3125852539061
FORMULA=N/A
SPLASH=splash10-0006-5938000000-e0b07e91ad33c53339d5
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
53.08276	352.1
53.18307	416.5
53.343	395.9
53.35543	349.3
53.38446	444.9
53.55687	361.7
57.06779	2376.8
57.07067	4652.5
59.04684	1066.2
59.04984	2583.4
60.32872	376.2
61.38789	407.9
64.58629	505.5
65.64243	432.3
66.86205	443.3
67.05457	524.9
68.49464	424.6
69.07036	1340.3
71.08195	1703.4
71.08591	15744.0
71.63709	402.6
76.43453	387.5
80.09529	400.9
81.06956	2649.6
82.10473	406.8
82.44129	403.2
83.08499	2681.2
84.05539	419.3
84.24036	494.2
85.06498	659.9
85.10069	3971.3
86.08074	365.6
87.04413	914.2
87.78864	353.6
88.03937	1565.4
89.05924	25782.8
93.06989	1015.9
94.34413	420.3
95.04903	422.9
95.08497	4050.1
97.06477	1143.9
97.10076	2111.8
98.358	387.1
99.08019	1453.6
99.11686	424.1
99.66243	471.5
99.86531	415.3
105.06982	1395.0
107.06974	3445.3
107.08487	2468.6
109.10063	5107.4
111.08033	990.8
111.11629	1642.3
113.05909	459.1
113.09605	632.6
113.13245	1160.6
117.09053	3252.1
119.08499	1652.1
121.10065	3154.4
123.0806	1244.4
123.11636	4750.8
125.09588	1245.2
127.07489	492.7
127.11133	863.5
128.14334	660.4
128.98456	457.2
129.09041	481.7
130.08575	1826.7
131.08582	714.9
133.08551	20029.9
133.10103	2318.3
135.0802	801.7
135.10176	428.7
135.11656	3919.6
137.09615	1103.5
137.1321	2468.0
137.45564	421.2
139.07555	683.6
139.11179	1248.2
141.09047	762.1
141.12724	648.8
141.99594	389.7
143.08514	839.3
144.82573	427.3
145.10091	1471.6
147.0806	708.6
147.10164	661.8
147.11682	1592.1
149.09645	1260.7
149.13196	3116.9
149.59081	485.1
151.07513	1060.4
151.09587	2190.4
151.11139	1106.9
151.14769	1617.9
153.09059	490.0
153.12741	670.8
155.10609	509.4
155.49702	452.9
156.13847	1333.7
157.10085	1328.5
158.98763	714.8
159.11676	2259.1
161.09564	451.7
161.13177	2432.0
163.11159	933.9
163.14757	2185.4
165.11281	454.0
165.12712	1552.7
165.16333	744.0
166.91637	461.2
169.10159	742.4
171.08046	633.5
171.11693	1365.0
172.13251	2311.0
173.13158	1958.4
175.11203	812.7
175.14825	1487.0
177.1122	2197.0
177.12677	748.3
177.16293	2264.0
181.12187	698.9
181.15926	741.1
182.83743	412.1
183.11755	726.2
185.09669	440.2
185.13185	1084.2
187.14862	1364.1
189.0916	737.6
189.12805	735.8
189.1642	1331.7
191.10738	727.6
191.14244	795.2
191.1801	741.4
193.1219	808.4
193.15825	738.9
195.12276	1769.4
197.1326	1167.3
199.11183	722.4
199.14812	1553.8
201.16365	1463.9
203.14244	470.7
203.17873	1441.7
205.15956	642.0
206.4489	550.1
206.48476	735.0
207.1371	830.5
207.17554	877.2
208.93224	423.6
209.11618	435.4
209.13239	654.3
209.15346	514.7
211.11092	429.8
211.14838	805.1
213.12714	626.1
213.16383	870.4
215.14383	1102.4
215.17937	1172.1
217.15933	1080.7
217.19502	1107.4
219.17349	642.4
219.21126	693.9
221.73758	456.4
223.14893	1126.2
225.12749	511.4
227.10736	656.1
227.14317	1269.3
227.18037	849.8
229.1208	469.2
229.15903	912.4
229.19601	762.1
231.1749	611.6
231.21037	419.5
235.149	913.4
235.16991	692.3
235.20563	714.1
236.89925	439.3
239.14749	4829.7
239.1812	785.2
241.15878	667.5
241.19528	497.8
245.22668	633.5
247.14981	707.4
249.16493	772.3
253.12321	649.1
253.15932	1039.3
253.19431	998.3
255.10156	486.8
255.13728	626.8
257.19116	561.2
263.14041	795.5
263.18011	793.8
267.17551	1358.2
267.20932	446.2
269.19028	778.3
277.15887	521.8
279.19223	3584.4
281.19031	483.5
291.21097	689.7
295.20682	735.2
297.22028	639.1
298.37128	455.4
305.19037	422.9
309.18613	667.9
311.2027	486.9
315.26801	494.8
319.26395	444.5
323.23758	452.9
329.24857	723.1
329.28314	992.1
333.27661	681.0
335.23654	559.4
337.21521	667.4
339.26794	924.5
347.20239	442.6
347.29413	1800.7
351.23074	1094.6
357.28018	3984.3
357.3165	1023.0
365.24734	1382.5
365.28723	1999.7
375.23468	5065.3
375.27457	5056.7
392.22083	711.9
392.25632	3172.9
392.31317	482.3
393.06238	1230.1
393.20047	11715.0
393.24146	13690.7
393.27701	41548.4
393.32465	13188.5
394.07526	4124.3
394.23911	2091.7
394.27762	5058.7
394.31793	1494.2
395.07663	1305.5
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H9A
PEPMASS=393.320297
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -41.9902; sirius atomic difference: -1C, 2H, -2O; buddy atomic difference: -5C, 2H, 1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H9A
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H9A
SCANS=1113
ADDUCT=[M+H]+
EXACTMASS=392.312997330068
FORMULA=N/A
SPLASH=splash10-052u-3932000000-3bbc0b0edba2ef842f9a
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
79.05433	6201.9
81.06994	24886.1
82.07317	2242.8
83.04911	5228.6
83.08556	17259.8
83.61826	1788.1
85.06502	13294.9
85.09609	3762.8
85.10119	54886.3
87.04395	7624.0
87.08014	2342.8
89.05967	136127.3
89.06539	4543.8
89.07099	2100.4
91.0541	5213.3
91.89483	2452.4
93.06964	17979.6
95.04908	15887.5
95.08548	31773.1
96.08895	4432.2
97.06466	7904.0
97.1011	16072.5
98.57346	1632.6
99.04375	7164.2
99.08019	7350.0
99.11652	3013.8
101.0595	2907.2
101.07063	12267.5
103.07532	3560.0
105.03344	5875.5
105.06987	15238.0
107.04919	1954.3
107.07023	4140.0
107.08542	31836.3
108.0883	2600.5
109.06466	8782.7
109.1011	32655.5
110.10468	3671.3
111.04403	6904.2
111.07999	8724.5
111.11646	6797.7
113.05947	3585.8
113.09527	4283.0
115.07535	2731.8
117.0694	4688.5
119.08537	23837.2
121.06448	6954.2
121.10101	26526.6
123.08017	11030.2
123.11678	18886.6
125.05921	2264.7
125.09589	6584.1
125.16471	1843.3
127.07532	4743.5
127.11161	7706.1
129.01788	10008.6
129.06958	2993.8
130.02092	2606.3
131.0703	2002.1
131.08582	9015.8
131.09386	1771.5
131.10617	3052.0
133.06473	2024.3
133.08582	54970.8
133.1008	26694.5
134.10391	3261.1
135.04396	2156.0
135.08017	9802.2
135.1167	22131.5
136.11972	6896.8
137.09602	8809.1
137.13211	9844.1
139.07526	4747.9
139.11153	4343.7
141.09033	3440.3
141.1637	2863.3
143.06949	1860.2
143.08513	5784.2
145.10098	14208.7
147.08015	7281.1
147.11658	13776.3
149.02324	22933.9
149.05946	5176.3
149.09578	9773.6
149.13237	10382.7
150.02625	1880.8
151.07503	5401.9
151.09631	5287.7
151.1114	12394.2
151.14729	2842.5
153.09119	3265.5
153.12706	6798.3
154.13039	2920.3
155.08498	3105.7
155.10681	4190.4
157.10046	8804.0
159.08008	5227.3
159.11659	15731.4
160.12007	2773.3
161.05919	3537.5
161.09586	7933.4
161.13287	10510.1
163.07503	9072.7
163.11156	9476.3
163.1479	8024.1
165.09056	4702.8
165.12721	6194.2
167.03444	2075.8
167.10619	3703.9
169.08771	2211.7
169.10106	5868.2
171.0804	1835.2
171.11638	7887.0
173.09598	7183.1
173.13197	13017.9
173.60791	1968.1
175.07497	2152.4
175.1113	7882.6
175.14803	9268.8
177.05562	1886.8
177.09032	3260.8
177.11182	12404.9
177.12721	6907.3
177.16457	3443.5
179.07118	2040.3
179.1059	3495.7
179.14244	3364.4
181.10106	4359.5
181.1223	4480.9
183.10188	2487.4
183.11655	7861.2
185.08057	3577.5
185.09604	7034.1
185.132	7432.5
187.11108	8550.3
187.14781	8375.2
189.09032	2922.3
189.12689	7490.7
189.16321	4603.2
191.10638	4602.7
191.14246	7747.2
191.17953	3792.1
193.10129	2430.6
193.12134	8019.4
193.15828	3583.1
195.12192	9721.9
195.13768	2778.1
197.09608	3376.8
197.13239	4846.7
199.11162	4631.7
199.14775	6082.7
201.09192	2154.3
201.12688	5770.5
201.16318	5799.8
203.10661	4111.9
203.14206	7857.7
203.179	4658.7
205.12187	4301.5
205.15834	4722.5
205.19418	2092.4
207.09979	2420.1
207.1368	4655.4
209.1319	5469.8
209.15096	2131.0
210.13577	2146.9
211.11133	4304.6
211.14816	4524.5
213.09026	2480.6
213.12682	5204.6
213.16341	6841.9
215.10645	2380.4
215.14323	3356.4
215.17862	5196.7
217.12343	2582.6
217.15869	3683.9
217.19391	2951.3
219.13777	4405.0
219.17418	4593.8
221.15288	2524.2
221.19229	2325.5
223.1122	3034.2
223.14948	4440.6
223.16905	2606.2
225.12706	4650.6
226.22423	3152.8
227.10585	2945.6
227.14339	3890.5
227.18069	3360.4
229.1579	3455.5
229.19545	4244.6
231.13754	5126.3
231.17526	2537.0
233.15347	2360.9
235.14857	2989.3
235.16966	3478.7
237.12704	3028.1
239.10646	1962.0
239.14784	9004.9
241.1577	2401.2
243.17438	3620.2
243.23175	3579.0
245.15369	5285.2
245.18828	2534.0
247.20415	2206.2
249.12651	2806.2
251.14246	3826.5
255.13838	2178.5
257.17407	27402.7
258.17804	63437.3
265.15784	3068.2
269.15448	2710.8
269.18765	2043.2
273.21494	2503.0
277.15598	2486.9
277.21667	2207.4
283.16837	2144.2
283.20511	4130.9
288.18759	3027.1
289.21738	2694.9
291.13876	4321.2
291.173	5133.6
301.21552	3271.4
301.25107	2255.4
303.23233	2187.6
305.1868	2257.4
309.18677	2586.9
311.20038	3971.0
312.20279	3860.9
315.23135	3366.2
315.26926	1953.2
319.16861	2828.0
325.21378	2656.8
326.21933	3094.7
329.21027	2724.5
329.24738	5023.9
329.28305	3155.3
330.24692	2833.7
333.14859	2640.8
333.18396	7709.0
335.20166	3229.0
340.23398	2295.6
343.22638	4246.3
343.26324	4205.2
344.22867	3012.1
347.2431	2045.3
347.29269	3372.3
351.19458	3475.6
357.27765	8416.1
358.24384	3872.5
358.28329	3133.6
361.23608	3292.0
361.27432	4333.0
365.25162	2762.0
375.19321	4925.2
375.23077	12902.7
375.27875	20235.9
376.25336	4772.2
393.20139	14336.5
393.24225	47269.3
393.28293	38973.0
393.33386	29810.5
393.41891	3192.4
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H9B
PEPMASS=393.320255
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -41.9902; sirius atomic difference: -5C, 2H, 1O; buddy atomic difference: -5C, 2H, 1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H9B
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H9B
SCANS=1114
ADDUCT=[M+H]+
EXACTMASS=392.312955033648
FORMULA=N/A
SPLASH=splash10-000j-4911000000-de4272519b63fb751f53
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
75.73419	1767.6
77.79893	1968.2
79.0545	11080.3
81.07002	35584.0
83.04929	7507.0
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85.00475	1915.5
85.0649	15738.2
85.10125	187145.7
87.04403	16317.9
87.08052	8475.6
87.39667	2063.9
89.05971	314511.4
91.05412	7826.2
93.06992	23660.1
95.04911	13478.3
95.08549	42965.7
97.06467	14687.6
97.1011	24895.5
99.04404	5653.7
99.08051	7835.6
99.11667	14354.2
101.05978	6064.0
101.07079	26903.7
103.07534	11555.4
103.81916	2176.5
105.03339	15597.8
105.06982	19715.4
107.07018	8258.1
107.08545	36113.9
109.06477	12742.1
109.1011	45419.6
110.10435	2445.5
111.04411	3842.4
111.08057	11432.4
111.11706	9306.4
112.07559	2290.0
113.0595	7370.9
113.0961	5120.5
113.132	3060.2
115.07518	28200.5
117.0698	5319.4
117.09084	4097.2
118.98923	2062.3
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121.06498	6288.6
121.10101	23866.4
122.10436	2327.7
123.08041	16796.4
123.11663	24162.8
125.05994	5429.4
125.09618	16256.7
125.13277	2391.4
126.09978	2420.8
127.07516	7024.9
127.11185	6665.0
129.06987	4472.8
129.09065	3934.5
131.07019	2792.9
131.08537	12199.1
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133.08582	110069.9
133.10071	24221.3
135.07993	10964.9
135.10132	2410.9
135.11659	23923.1
136.12019	2783.9
137.05959	3761.3
137.09608	12301.6
137.13248	11555.8
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147.11661	22247.4
148.12068	3691.2
149.02332	296132.2
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149.09634	15672.3
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153.12762	5007.2
155.08549	4215.2
155.10674	8342.5
156.09152	2258.2
157.10149	10754.3
159.11678	17533.6
161.09636	9352.9
161.13245	16140.0
163.07518	32190.1
163.11133	10430.8
163.13496	2705.4
163.14742	12158.0
164.1144	2126.3
165.09126	5281.3
165.12746	7797.5
165.16362	2481.7
167.03362	12159.1
167.10657	7864.2
167.14284	2494.8
169.10109	4754.5
169.12228	3220.9
170.10866	2094.5
171.08125	2157.0
171.10175	4875.9
171.11676	9892.6
172.10503	3101.2
173.09616	6945.5
173.13248	12809.4
175.07526	2231.0
175.11177	8842.8
175.14731	11822.6
177.09175	4218.2
177.11212	25898.5
177.12718	6258.2
177.16391	5930.5
179.10616	5960.1
179.14294	5938.3
181.10138	2744.3
181.12201	5795.7
182.12471	2478.6
183.11699	8301.1
185.09619	4403.6
185.1322	8342.0
185.18968	2160.2
187.07541	2410.0
187.11205	5997.0
187.14822	10324.1
189.09079	4005.5
189.12752	9278.3
189.16367	8814.6
191.10655	6182.2
191.14304	8500.0
193.10129	3201.8
193.12148	3922.1
193.15834	4270.1
193.19516	2517.3
195.12216	31204.8
195.1386	4920.0
197.09616	4121.6
197.13274	5951.0
199.11185	3662.5
199.14838	6821.8
199.20657	2788.8
201.09117	2742.7
201.12759	4678.4
201.16426	6796.2
203.10526	4567.8
203.1434	5265.4
203.17953	5458.0
205.12189	4935.1
205.15791	5188.3
207.11845	3558.7
207.13788	6802.6
207.17429	3519.7
209.13371	4563.9
209.15427	5783.7
211.11195	3515.6
211.14784	6268.6
213.12866	4173.1
213.14796	5738.3
213.16504	3690.1
215.14294	4521.1
215.17964	5821.8
216.14357	2246.7
217.1588	4871.2
217.19563	2528.4
219.11827	2925.3
219.138	4804.1
221.15334	5415.8
223.16833	3088.6
225.12653	2423.5
227.14304	4670.8
227.18121	4370.9
229.15921	3380.4
229.19539	3696.0
231.13795	5442.6
231.17476	4383.6
233.15401	4176.6
233.19009	3186.5
235.16962	2790.8
237.16632	2743.5
239.12744	2950.7
239.14813	17172.7
241.15929	4066.8
243.23245	6237.8
245.19083	2739.4
247.17046	2642.3
247.20514	2924.0
249.1855	3205.3
251.1424	2833.6
255.21111	2587.6
257.2215	3143.1
258.17529	2740.1
259.17047	3176.0
259.20538	2744.4
261.18567	4090.6
261.22073	3223.4
263.14392	2722.1
265.15961	3604.3
267.13702	2955.0
267.17435	3738.0
269.15399	2680.2
273.18484	4408.8
275.20175	4338.7
279.19675	2836.0
281.15292	2455.1
283.16901	2256.5
285.22375	2287.4
301.15628	2172.4
301.21588	2102.0
311.27283	3017.4
315.23184	2568.0
315.26584	3039.7
316.23672	3262.8
324.32513	2600.0
325.28909	3084.9
326.2197	3416.0
329.28244	9140.9
330.25171	2213.7
333.18396	3932.3
333.21988	3433.5
333.27957	2687.1
339.26816	4954.5
343.26398	4059.3
347.29529	7070.2
357.24667	2237.9
357.28009	19690.4
358.24399	4868.2
358.28427	3648.9
361.17761	2659.1
361.27527	3547.4
365.24692	2347.7
375.19424	2631.3
375.2308	7499.6
375.27682	31975.8
393.19775	4657.7
393.242	31915.4
393.28186	68340.1
405.56454	2454.7
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H9C
PEPMASS=393.320375
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=29.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -41.9901; sirius atomic difference: -5C, 2H, 1O; buddy atomic difference: -5C, 2H, 1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H9C
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H9C
SCANS=1115
ADDUCT=[M+H]+
EXACTMASS=392.31307537
FORMULA=N/A
SPLASH=splash10-0f77-1769000000-aa1d48d5512f81d9d64e
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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82.22583	20.0
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85.15379	60.0
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100.10987	180.0
101.07291	220.0
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103.66357	20.0
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112.04006	204.0
113.06085	216.0
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117.06981	192.0
119.0007	20.0
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122.54208	164.0
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123.13258	32.0
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125.5689	20.0
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131.08154	268.0
133.08505	788.0
133.1105	80.0
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134.08226	216.0
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136.87073	20.0
137.03358	20.0
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138.13889	164.0
139.07744	208.0
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142.28894	116.0
143.08049	220.0
145.1201	264.0
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149.13223	200.0
150.0237	256.0
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155.00613	192.0
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158.10045	180.0
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1764.00366	20.0
1905.00073	20.0
1989.83057	20.0
1997.11792	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H9D
PEPMASS=393.320432
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=29.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -41.9901; sirius atomic difference: -3C, -2H, 2N, -2O; buddy atomic difference: -5C, 2H, 1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H9D
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H9D
SCANS=1116
ADDUCT=[M+H]+
EXACTMASS=392.31313218
FORMULA=N/A
SPLASH=splash10-0006-0469000000-b9356ae684a8e1a535fb
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
77.11819	20.0
81.0712	248.0
88.6099	20.0
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100.07835	228.0
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135.11348	180.0
137.09644	496.0
145.12245	184.0
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1968.68567	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H9E
PEPMASS=393.321622
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -41.9889; sirius atomic difference: -2C, 1N, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H9E
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H9E
SCANS=1117
ADDUCT=[M+H]+
EXACTMASS=392.314321908154
FORMULA=N/A
SPLASH=splash10-052k-3922000000-8196d47ce5b9e246678a
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H9F
PEPMASS=393.321628
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -41.9889; sirius atomic difference: -5C, 2H, 1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H9F
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H9F
SCANS=1118
ADDUCT=[M+H]+
EXACTMASS=392.314327969734
FORMULA=N/A
SPLASH=splash10-000i-5911000000-8a50efb8da9b30414ab0
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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137.13277	39933.9
139.07547	12042.3
139.1118	28353.8
141.09183	9825.6
141.16399	24377.2
143.08591	16546.3
145.06607	7028.8
145.08594	8195.0
145.09055	6953.5
145.10147	46540.0
147.08064	19498.6
147.10184	128760.8
147.1172	61821.9
149.02367	85044.2
149.05948	8698.3
149.09662	21503.5
149.13321	66561.6
150.02673	15352.4
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151.09685	11290.9
151.1123	35130.2
151.1487	21341.8
153.09114	16361.6
153.12738	11727.6
153.16412	28102.3
155.01076	22689.1
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157.0899	5662.0
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159.08072	7724.3
159.11734	54633.3
161.09744	12342.0
161.13254	53108.0
163.05672	6162.8
163.0746	8195.3
163.11229	26124.2
163.14842	52892.6
165.09155	11168.5
165.11266	86072.1
165.12788	18934.1
165.16385	7443.4
167.03491	7435.9
167.10672	18093.0
169.08728	6705.9
169.10188	21382.3
171.11713	32202.7
171.175	106191.8
173.09705	11944.0
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175.11234	20733.7
175.13286	17358.9
175.14873	43199.5
177.11243	23428.9
177.12785	19075.9
177.16409	23881.7
179.10782	16184.0
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181.10056	7699.3
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183.11723	16395.2
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187.11264	13285.0
187.14839	33007.8
189.12817	13225.1
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191.10664	8855.9
191.17903	10589.4
193.10587	7234.5
193.12302	19254.6
193.15912	10830.5
195.10124	10973.5
195.12013	17936.3
195.13849	9170.7
197.13306	12786.2
199.1122	10216.5
199.14848	21758.3
201.12939	7096.1
201.16431	35296.1
203.14359	15485.7
203.17969	13506.4
205.12456	13651.1
205.14384	40592.0
205.1604	8631.4
207.13826	10006.1
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211.14777	6981.2
212.20074	9843.6
213.16428	17857.9
215.14415	8372.2
215.1799	14518.1
217.15952	14672.6
217.1964	12447.0
219.13803	6674.0
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221.15462	10827.5
223.15346	55275.4
227.14326	10124.2
227.18076	11416.1
229.15926	16947.1
229.19556	13991.1
229.21692	43710.5
231.17516	16204.1
233.19083	8652.8
237.16469	11599.3
239.14862	27141.3
239.1808	7713.2
241.19743	13769.8
243.17439	8875.9
243.20952	9022.5
245.19255	8006.0
247.1709	7543.3
249.18587	11128.1
253.16296	7635.4
253.19499	12318.4
255.2115	15177.5
259.20773	9012.9
261.18747	8341.8
261.2215	6745.8
273.24286	9842.4
275.20282	8479.8
275.23352	7349.0
281.19669	17568.9
281.37524	7505.0
287.19855	7432.2
295.17197	6613.0
297.22485	8566.3
297.25769	14596.6
301.21967	8927.1
301.25281	11270.4
311.2366	8220.9
311.272	11366.8
315.23199	17157.1
315.26831	10328.9
317.24854	13793.4
325.21732	8235.5
329.24869	22695.5
329.28561	22100.5
330.25363	9439.2
333.24316	11181.9
333.28082	17980.4
339.23273	12957.6
339.27002	21760.2
343.26541	7436.1
347.25824	8874.9
347.2955	23588.8
352.19672	10627.8
357.24231	13919.8
357.27975	80931.7
357.31769	9149.8
361.23514	7593.7
361.27548	7260.9
375.19241	12024.7
375.23865	26322.0
375.28983	78109.8
375.32889	9654.5
393.20691	35088.6
393.2511	80272.0
393.30011	19538.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H9G
PEPMASS=393.329015
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -41.9815; sirius atomic difference: -1C, 2H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H9G
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H9G
SCANS=1119
ADDUCT=[M+H]+
EXACTMASS=392.321714689865
FORMULA=N/A
SPLASH=splash10-053r-0539000000-fd957d78e337f0f1a4c9
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=N/A
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
57.06625	26.0
109.09836	26.0
124.99879	26.0
133.08792	26.0
150.02696	26.0
157.10326	26.0
184.07402	79.0
187.14912	26.0
231.20782	26.0
241.19965	26.0
255.211	26.0
262.24948	26.0
271.20898	26.0
291.23068	26.0
297.25394	26.0
315.27219	53.0
321.25681	26.0
329.28625	26.0
333.27884	79.0
339.27509	53.0
347.29358	26.0
357.2775	79.0
375.27994	26.0
393.20932	53.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H9H
PEPMASS=393.336487
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -41.974; sirius atomic difference: -1C, 2H, -2O; buddy atomic difference: -1C, 2H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H9H
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H9H
SCANS=1120
ADDUCT=[M+H]+
EXACTMASS=392.3291868164061
FORMULA=N/A
SPLASH=splash10-05g3-4913000000-c2efa7a679c6b0f5c96e
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Orbitrap Exploris 120
IONIZATION=ESI
CHROMATOGRAPHY=LC
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56.96233	597.0
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57.06991	10126.8
57.91199	581.6
59.04916	5106.1
65.18726	592.7
67.05421	6656.5
69.03352	2515.8
69.04462	779.0
69.06987	36375.0
69.67128	595.3
70.07324	1451.3
71.04917	4165.3
71.0855	9985.6
73.06476	3291.5
75.04408	844.9
79.05428	1913.7
79.46576	661.2
81.06987	18232.4
81.07133	1017.6
82.68069	584.5
83.04916	4050.3
83.08551	25164.9
85.02836	3547.5
85.06477	7169.9
85.10117	5738.1
87.04405	1701.9
87.08036	601.1
89.05975	2344.0
91.05421	2443.2
93.06985	6654.2
95.0491	2697.7
95.08389	397.9
95.08549	35031.1
96.08886	794.5
97.06474	17396.5
97.10111	16533.9
98.06809	4103.8
99.04398	12006.0
99.08041	8683.8
99.09386	597.6
100.04737	1879.5
101.05965	7155.4
102.063	1281.2
103.03911	722.9
105.06985	4093.5
107.04942	690.6
107.08546	14714.9
108.06746	549.0
108.08881	745.6
109.0647	9745.9
109.1011	49910.8
110.068	1367.1
110.10454	1076.5
111.04401	5869.5
111.08039	12325.2
111.11674	10575.2
112.08368	1294.2
113.05965	14759.3
113.09612	2460.7
114.06292	1468.6
115.03896	1429.4
115.07526	6691.8
116.07868	1809.2
119.08543	7686.8
120.66602	586.6
121.06248	654.1
121.0649	1491.6
121.10111	18018.4
123.04155	3741.7
123.04404	1061.1
123.07749	1248.7
123.08038	27751.7
123.11675	45255.7
124.08395	1809.4
125.05976	3541.4
125.09602	7764.8
125.09856	887.8
125.13249	4444.8
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127.03893	865.5
127.07526	2922.2
127.1116	3327.3
129.09108	2020.4
131.07033	2995.4
131.0854	1505.4
133.06462	1039.1
133.08603	1092.9
133.10112	6870.8
135.08043	1953.0
135.11676	11522.2
137.05707	855.6
137.05989	974.3
137.09258	707.4
137.09319	512.9
137.09604	36967.6
137.09943	1471.8
137.13243	12055.3
137.9127	634.0
138.09944	953.7
139.07529	5341.6
139.11168	5863.2
139.14796	890.0
141.09094	3489.2
141.12732	1100.2
142.09483	731.5
143.07019	870.7
143.10675	2278.5
144.07831	586.1
145.09801	617.1
145.10129	2809.4
147.08047	1890.7
147.11674	5759.8
149.09613	2527.0
149.13246	10109.1
149.13594	803.9
150.09956	649.1
151.07547	2526.9
151.11177	9969.5
151.1481	13328.3
151.15187	916.8
153.05492	1424.6
153.09099	3973.5
153.12743	2632.6
153.164	1192.0
155.07037	913.1
155.10661	9530.9
157.08595	2404.2
157.10109	1011.3
157.36641	637.2
157.95753	646.3
158.08914	1008.2
159.11684	2754.9
161.09612	1424.7
161.13249	6239.0
163.0757	809.4
163.11159	3288.4
163.1481	11311.1
164.15161	761.1
165.09108	2568.9
165.12737	6167.5
165.16377	2547.3
167.07074	762.8
167.10678	2265.8
167.14313	2705.5
169.08595	3331.3
169.10139	796.5
169.12253	1119.5
170.08942	1231.2
171.08035	932.6
171.10172	1107.5
171.11673	1291.7
173.09605	2907.2
173.13246	2987.9
175.11183	1861.5
175.14796	4843.1
177.09059	773.8
177.12758	2806.3
177.16386	4506.8
179.06786	1047.5
179.10706	2856.4
179.14299	8994.7
179.17949	754.7
181.12238	2110.0
181.15877	2460.1
183.10167	1657.2
183.11696	848.9
183.13789	803.3
184.25494	683.9
185.09596	712.7
185.13246	1691.1
187.11156	1293.5
187.14795	2252.1
189.09123	1050.3
189.12743	1807.0
189.16386	2956.0
191.1068	1049.8
191.14326	1523.8
191.17929	4316.9
193.08379	2336.3
193.12238	2083.4
193.1586	4323.4
193.1951	1804.7
195.12292	1430.8
195.13805	1087.3
195.17413	854.1
197.15347	686.4
199.11186	1901.7
199.14819	908.8
201.12747	1050.6
201.16386	1467.0
202.0777	21463.6
203.08086	2846.9
203.14293	995.7
203.17972	2776.5
205.08344	1511.7
205.12216	1112.2
205.1588	1104.7
205.19518	2678.3
207.13773	1640.6
207.1743	2411.8
209.0782	1148.2
209.13217	1333.1
209.15356	1743.9
211.11154	831.2
213.12732	1327.1
215.17976	854.7
217.15843	1034.1
217.19527	2049.3
219.13686	734.8
219.17458	2156.3
219.21083	912.3
221.11537	1497.2
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241.1593	879.1
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245.22632	929.4
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263.18106	2117.9
263.2002	1098.5
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319.22562	1045.3
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333.24069	1548.0
333.27866	3655.0
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335.14761	1819.6
335.18307	3531.8
335.22021	2415.5
335.25784	1131.2
343.26343	1144.8
347.25775	764.2
347.29471	2360.7
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347.33087	19508.3
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351.33731	2115.7
357.27924	2380.1
357.31543	3080.6
361.14246	663.1
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361.31067	1210.1
375.17786	1339.8
375.2146	845.8
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375.25198	2919.7
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375.28958	7061.8
375.3031	1016.0
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375.36041	714.8
385.02249	746.7
393.15277	6514.7
393.16699	966.4
393.17068	1207.0
393.18881	22179.1
393.20761	3515.2
393.22525	16892.3
393.24252	5332.7
393.26169	28118.6
393.27921	10511.4
393.2984	10188.5
393.31689	3721.4
393.33554	5115.3
393.35028	3913.8
393.37323	1714.7
394.19153	810.2
394.26572	838.5
394.34805	641.7
404.27139	689.8
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H9I
PEPMASS=393.348728
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=29.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -41.9618; sirius atomic difference: -2C, 2H, 2N, -3O; buddy atomic difference: -2C, 2H, 2N, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H9I
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H9I
SCANS=1121
ADDUCT=[M+H]+
EXACTMASS=392.34142839
FORMULA=N/A
SPLASH=splash10-0006-0559000000-22d05c9867a3dcb9a79e
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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79.65796	20.0
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100.07557	280.0
103.06898	20.0
103.7584	20.0
104.22672	20.0
106.92724	20.0
111.11401	104.0
113.78722	20.0
114.25213	20.0
115.49867	20.0
116.8895	20.0
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124.10801	148.0
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133.10059	244.0
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136.65584	20.0
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147.20818	80.0
148.39493	20.0
148.98645	20.0
149.0204	344.0
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152.22652	20.0
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156.48224	20.0
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159.11351	224.0
161.12704	188.0
162.31026	80.0
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183.61752	20.0
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H9J
PEPMASS=393.349156
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=29.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -41.9613; sirius atomic difference: -2C, 2H, 2N, -3O; buddy atomic difference: -2C, 2H, 2N, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H9J
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H9J
SCANS=1122
ADDUCT=[M+H]+
EXACTMASS=392.3418564
FORMULA=N/A
SPLASH=splash10-0006-0549000000-dc4ab87d0904953c0fde
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H9K
PEPMASS=393.349796
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=29.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -41.9607; sirius atomic difference: -2C, 2H, 2N, -3O; buddy atomic difference: 3C, 2H); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H9K
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H9K
SCANS=1123
ADDUCT=[M+H]+
EXACTMASS=392.34249575
FORMULA=N/A
SPLASH=splash10-0006-0559000000-c2e6ef4f6ba91ee443a7
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H9L
PEPMASS=393.349787
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=29.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -41.9607; sirius atomic difference: -2C, 2H, 2N, -3O; buddy atomic difference: 3C, 2H); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H9L
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H9L
SCANS=1124
ADDUCT=[M+H]+
EXACTMASS=392.34248713
FORMULA=N/A
SPLASH=splash10-0006-0539000000-73f4826f271588a13d46
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H9M
PEPMASS=393.349864
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=29.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -41.9606; sirius atomic difference: -2C, 2H, 2N, -3O; buddy atomic difference: 3C, 2H); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H9M
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H9M
SCANS=1125
ADDUCT=[M+H]+
EXACTMASS=392.34256388
FORMULA=N/A
SPLASH=splash10-0007-0669000000-d60ab31091bad22c787b
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H9N
PEPMASS=393.349992
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=29.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -41.9605; sirius atomic difference: -2C, 2H, 2N, -3O; buddy atomic difference: 3C, 2H); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H9N
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H9N
SCANS=1126
ADDUCT=[M+H]+
EXACTMASS=392.34269228
FORMULA=N/A
SPLASH=splash10-0006-0549000000-70b6294762762aa10964
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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1949.16064	20.0
1980.78052	20.0
1997.72534	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H9O
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CHARGE=1
MSLEVEL=2
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COLLISION_ENERGY=29.0
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FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H9O
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H9O
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H9P
PEPMASS=393.350982
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=29.0
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ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
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INCHI=N/A
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BEGIN IONS
TITLE=GNPS2LIB00000009H9Q
PEPMASS=393.351007
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=29.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -41.9595; sirius atomic difference: -2C, 2H, 2N, -3O; buddy atomic difference: 3C, 2H); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H9Q
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H9Q
SCANS=1129
ADDUCT=[M+H]+
EXACTMASS=392.34370673
FORMULA=N/A
SPLASH=splash10-002f-1559000000-ee1ec7750ec745798fd1
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H9R
PEPMASS=393.351689
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=29.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -41.9588; sirius atomic difference: -2C, 2H, 2N, -3O; buddy atomic difference: 3C, 2H); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H9R
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H9R
SCANS=1130
ADDUCT=[M+H]+
EXACTMASS=392.34438944
FORMULA=N/A
SPLASH=splash10-0595-1849000000-e7c052c2ac27f7052138
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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1977.59851	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H9S
PEPMASS=394.274669
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=29.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -41.0358; sirius atomic difference: -5C, -7H, 3N, -1O; buddy atomic difference: -7H, 1N, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H9S
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H9S
SCANS=1131
ADDUCT=[M+H]+
EXACTMASS=393.26736913
FORMULA=N/A
SPLASH=splash10-00di-1934000000-f5e2be084ab523b4df36
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
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PI=Pieter Dorrestein
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H9U
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CHARGE=1
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FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=29.0
SOURCE_INSTRUMENT=LC-ESI-qTof
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DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
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USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H9U
SCANS=1133
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MS2_EXPLAINED_INTENSITY=N/A
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END IONS

BEGIN IONS
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=29.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H9V
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H9V
SCANS=1134
ADDUCT=[M+H]+
EXACTMASS=393.34530307
FORMULA=N/A
SPLASH=splash10-004i-0419000000-908ecf4921e7f1ca69f5
MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
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CHROMATOGRAPHY=LC
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1641.25806	20.0
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1702.52478	20.0
1727.14246	20.0
1743.35864	20.0
1809.83655	20.0
1885.92407	20.0
1914.08362	20.0
1925.45483	20.0
1943.60107	20.0
1946.04114	20.0
1976.41345	20.0
1988.53601	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H9W
PEPMASS=394.352239
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=29.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -40.9583; sirius atomic difference: -9C, -3H, 6B, 1N, -2O, 1Si); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H9W
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H9W
SCANS=1135
ADDUCT=[M+H]+
EXACTMASS=393.34493922
FORMULA=N/A
SPLASH=splash10-004j-0719000000-ebd7736116b0337fefff
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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77.06782	20.0
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101.93953	20.0
103.62259	20.0
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H9X
PEPMASS=394.353292
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -40.9572; sirius atomic difference: -2C, 3H, 2N, -3O; buddy atomic difference: -4C, 1H, 5N, -4O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H9X
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H9X
SCANS=1136
ADDUCT=[M+H]+
EXACTMASS=393.34599229555
FORMULA=N/A
SPLASH=splash10-007t-7900000000-b6cc864df11162537b7f
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
54.04196	872.4
55.05478	2157.6
56.1216	923.0
57.0704	3996.9
58.91911	1012.3
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85.06509	1590.6
85.10135	1980.4
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90.0632	1462.3
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93.07001	4509.4
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121.06515	1286.7
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125.0965	1647.9
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358.28217	1703.1
375.28998	1881.5
376.29135	1965.1
390.63705	1447.3
395.27625	5678.8
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H9Y
PEPMASS=395.274864
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=29.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -40.0356); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H9Y
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H9Y
SCANS=1137
ADDUCT=[M+H]+
EXACTMASS=394.2675636
FORMULA=N/A
SPLASH=splash10-00kn-0029000000-54177491b05e7b52a8e0
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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397.27646	29.0
397.32224	25.0
398.34796	25.0
495.16061	23.0
588.27393	24.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009H9Z
PEPMASS=395.361062
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=29.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -39.9494; sirius atomic difference: -2C, 4H, 2N, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009H9Z
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009H9Z
SCANS=1138
ADDUCT=[M+H]+
EXACTMASS=394.35376194
FORMULA=N/A
SPLASH=splash10-002b-0549000000-84a954cec7f8883bdebe
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
75.67185	20.0
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95.0461	252.0
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103.0781	48.0
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HA0
PEPMASS=395.362981
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=29.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -39.9475; sirius atomic difference: -2C, 4H, 2N, -3O; buddy atomic difference: -2C, 4H, 2N, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HA0
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HA0
SCANS=1139
ADDUCT=[M+H]+
EXACTMASS=394.355681
FORMULA=N/A
SPLASH=splash10-0002-0539000000-b75ca73cb8e9b2581710
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HA1
PEPMASS=395.364627
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=29.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -39.9459; buddy atomic difference: -2C, 4H, 2N, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HA1
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HA1
SCANS=1140
ADDUCT=[M+H]+
EXACTMASS=394.35732704
FORMULA=N/A
SPLASH=splash10-0002-0449000000-6c637eb4539c93e0d2a8
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HA2
PEPMASS=395.364916
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=29.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -39.9456; sirius atomic difference: -2C, 4H, 2N, -3O; buddy atomic difference: -2C, 4H, 2N, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HA2
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HA2
SCANS=1141
ADDUCT=[M+H]+
EXACTMASS=394.3576163
FORMULA=N/A
SPLASH=splash10-0002-1549000000-19540fd1d1aa9f8f12fa
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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1991.95349	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HA3
PEPMASS=395.365159
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=29.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -39.9453; sirius atomic difference: -2C, 4H, 2N, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HA3
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HA3
SCANS=1142
ADDUCT=[M+H]+
EXACTMASS=394.35785868
FORMULA=N/A
SPLASH=splash10-0002-1859000000-81986c3d7032ef30131a
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HA4
PEPMASS=395.367267
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=29.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -39.9432; sirius atomic difference: -2C, 4H, 2N, -3O; buddy atomic difference: 3C, 4H); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HA4
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HA4
SCANS=1143
ADDUCT=[M+H]+
EXACTMASS=394.35996668
FORMULA=N/A
SPLASH=splash10-0002-0749000000-21a950cd9608d48efb89
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HA5
PEPMASS=395.367324
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=29.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -39.9432; buddy atomic difference: 3C, 4H); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HA5
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HA5
SCANS=1144
ADDUCT=[M+H]+
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HA6
PEPMASS=397.331417
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -37.9791; sirius atomic difference: -2C, 2H, -1O; buddy atomic difference: -2C, 2H, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HA6
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HA6
SCANS=1145
ADDUCT=[M+H]+
EXACTMASS=396.324116574318
FORMULA=N/A
SPLASH=splash10-0002-3918000000-468fe714d373b3d3b61f
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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383.315	5274.8
397.1799	1615.9
397.31369	2676.0
412.02563	1221.9
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HA7
PEPMASS=397.332133
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -37.9784; sirius atomic difference: -2C, 2H, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HA7
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HA7
SCANS=1146
ADDUCT=[M+H]+
EXACTMASS=396.324833074048
FORMULA=N/A
SPLASH=splash10-001j-5925000000-8c1d5cc13790e5acd35b
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive HF-X
IONIZATION=ESI
CHROMATOGRAPHY=LC
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346.2822	1822.0
347.25717	2523.8
347.29401	21572.0
348.29779	7227.0
363.28906	4830.6
364.29254	4758.5
365.24661	2470.2
365.30515	17257.6
366.30774	4202.9
369.27783	1872.4
379.298	2356.6
381.27847	2352.0
383.31622	3612.3
395.29489	5606.3
396.17081	4752.5
396.20569	12072.4
396.26089	6533.1
396.2952	9456.9
396.34796	2713.8
396.45654	2601.3
397.15329	3242.2
397.1832	32526.4
397.21887	16851.9
397.25284	1987.6
397.27649	14180.2
397.31143	19972.7
398.18616	5806.1
398.2218	2265.2
398.27722	3819.7
398.31091	7150.5
398.34174	5571.7
399.16525	3540.6
399.19843	8594.8
399.23175	2430.6
399.25348	1463.0
399.28885	5058.0
399.32678	5442.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HA8
PEPMASS=397.331478
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -37.979; sirius atomic difference: -2C, 2H, -1O; buddy atomic difference: -2C, 2H, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HA8
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HA8
SCANS=1147
ADDUCT=[M+H]+
EXACTMASS=396.324178450649
FORMULA=N/A
SPLASH=splash10-000t-4915000000-ed038c07d1785664ef82
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
79.05437	8072.1
81.0701	34301.3
83.08569	24197.1
85.06493	2317.1
85.10129	2460.3
91.05425	7354.0
93.06997	16614.3
95.04915	1537.0
95.08553	41837.9
97.06471	7221.8
97.1012	25669.5
99.08042	2574.1
101.05969	1556.8
105.06998	7479.8
107.08558	22432.7
109.06509	1665.7
109.10123	29577.6
111.08061	6250.2
111.11673	13174.1
114.43125	1118.6
115.07515	1564.4
119.0853	11967.3
121.10126	40648.6
123.08057	2422.0
123.11665	16243.7
125.09588	4814.9
125.13276	4930.6
127.0116	1217.3
131.08582	5316.5
133.10123	12842.6
135.11673	35508.1
137.0961	5893.4
137.13199	8137.6
138.77773	1154.1
139.1116	6799.5
139.14815	1532.4
145.10097	2158.9
147.11684	10807.6
149.09721	1227.5
149.13254	21815.9
151.11157	4211.9
151.1481	2311.6
153.12747	4752.8
159.11678	2105.9
161.13255	8583.8
163.1116	1698.1
163.14799	11348.3
165.09079	1215.9
165.1279	2341.5
167.14349	2241.8
171.11685	1669.3
171.13795	1454.6
173.13266	4100.1
175.11163	1701.7
175.14795	4625.2
177.16377	8340.1
179.14314	6729.2
181.15887	1915.9
185.15369	1440.5
187.1487	1249.1
189.16418	5723.0
191.17989	4509.5
193.15808	4769.0
195.1739	1666.4
201.1635	1282.5
203.18018	2245.2
205.19466	2584.2
207.13843	1272.4
207.17513	4337.3
209.15367	1155.5
209.19072	1685.9
213.11423	1364.8
217.19498	2799.9
219.21097	1663.2
219.8465	1224.0
221.15442	1185.3
221.18968	5871.5
225.74551	1295.2
231.21063	2326.4
233.19206	2057.7
235.20641	4693.2
237.18549	2388.0
238.25458	1260.6
249.18536	1731.1
249.22044	2233.0
251.19859	2139.4
287.27316	7681.5
291.23328	1398.2
297.2576	2644.7
301.28723	2319.3
305.28342	7717.7
311.27222	2539.4
315.2677	14041.7
319.29852	6826.9
329.28418	7048.4
333.27884	56817.6
337.31067	2390.6
347.29449	72345.0
361.31134	1261.7
365.30472	39321.6
379.32053	8732.6
383.31525	1895.5
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HA9
PEPMASS=397.331498
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -37.979; sirius atomic difference: -2C, 3H, -3O, 1P; buddy atomic difference: -2C, 2H, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HA9
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HA9
SCANS=1148
ADDUCT=[M+H]+
EXACTMASS=396.324197559735
FORMULA=N/A
SPLASH=splash10-00mk-4925000000-874ee61f2d2c9b349f31
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
70.06542	2671.4
71.04946	11682.1
71.08585	122914.1
74.09668	1416.5
79.05441	52289.8
80.04962	2063.4
81.07006	143063.8
83.04926	15748.7
83.08566	74477.3
85.06487	15989.5
85.10122	5454.8
86.09675	1260.2
91.0543	20713.6
93.06989	76902.7
94.06478	1593.2
95.04915	6037.7
95.08551	109209.9
97.0649	12450.9
97.10119	115942.4
98.06001	1341.9
99.08044	95688.5
101.0598	1751.7
103.33232	1327.0
103.94785	1386.0
105.06995	22245.9
107.08555	74263.5
107.83003	1429.5
109.06473	7803.5
109.1012	147927.8
110.06021	8019.3
111.08031	17620.5
111.11705	9353.9
113.09597	5972.8
115.07539	1155.9
115.08654	2007.3
115.11158	1552.5
117.06953	9470.3
117.76167	1161.9
119.08555	31919.7
121.06475	2914.5
121.1012	62096.3
123.08057	11198.2
123.1168	55899.9
125.09608	162012.4
125.13235	2022.8
127.11172	261693.6
129.06987	2500.0
130.06525	4925.7
131.08542	14673.7
133.09129	2213.9
133.10106	34285.0
135.08046	17962.4
135.11679	51862.5
137.0965	11397.1
137.13271	21568.1
139.07529	2175.6
139.1118	6136.7
141.09064	2108.6
141.12761	2268.3
143.08571	4817.1
143.10672	1581.9
145.10088	15408.6
147.11687	20057.2
149.09642	10151.7
149.13268	34291.4
151.11177	12236.0
151.14841	5455.1
153.09119	13750.8
153.12733	13623.3
155.10628	2142.5
157.10139	4980.2
159.09088	1506.6
159.11664	12026.9
161.13252	25679.3
163.11168	13624.2
163.14807	12933.4
165.12746	13335.6
167.10628	6100.3
167.14299	2542.0
169.12248	16480.0
171.1015	5386.3
171.11697	6845.5
173.11794	4197.2
173.13287	8553.9
175.11133	2563.9
175.14813	22409.9
177.12747	2629.0
177.16414	5307.6
177.45795	1218.7
179.14346	2741.0
179.17949	12791.6
180.13837	6265.7
181.12241	2861.2
181.15826	1422.5
183.13849	1214.0
185.1328	4836.2
187.13284	9961.2
187.14864	4702.0
189.11218	20350.3
189.12761	1731.3
189.16443	9091.8
191.14177	2624.9
191.17905	11094.3
193.15796	4360.3
193.19524	2836.7
195.13898	1504.8
197.18994	142898.7
199.14818	4785.9
201.14729	1486.3
203.12784	13321.5
203.17915	6783.1
205.19511	26220.7
207.21082	7668.6
209.15439	1654.5
209.19029	4695.6
211.14268	1575.9
211.20605	10079.8
213.16434	4629.2
215.17949	19787.0
217.15895	1490.4
217.1949	11990.8
219.21063	7515.1
221.15562	1404.8
221.19009	40628.8
223.20549	12053.6
227.18042	4503.9
229.19511	1575.0
231.17395	2454.4
231.21091	22376.9
233.19023	40633.6
233.22531	1602.4
234.14951	1921.9
235.16844	1601.7
235.20514	12387.9
237.22078	2148.0
239.20117	7437.1
241.19537	7535.8
243.21205	4032.8
245.22757	1929.1
247.20535	2925.3
249.18355	4108.6
249.22124	29221.1
251.20047	107480.9
255.21101	4706.0
259.20547	2359.6
263.20181	2532.1
263.23752	2444.6
265.21609	11526.9
269.21106	5647.4
277.21622	11607.9
279.23172	5016.1
283.22614	6909.8
291.16992	5735.3
291.23117	6782.1
295.22534	2724.1
301.28851	6103.7
311.27304	14359.9
319.30096	9268.1
329.28403	37622.3
336.22781	7507.1
347.29468	234481.1
352.24673	2133.5
361.31119	8984.4
365.30518	481537.5
379.32089	68408.6
380.24359	1516.9
397.22345	1581.6
397.27466	2380.5
397.32315	27573.4
397.42462	1880.5
398.25421	15768.9
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HAA
PEPMASS=397.331905
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=38.3333
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -37.9786; sirius atomic difference: -2C, 2H, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HAA
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HAA
SCANS=1149
ADDUCT=[M+H]+
EXACTMASS=396.324604866418
FORMULA=N/A
SPLASH=splash10-015a-9603000000-9f8803d72f40c90d5bac
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
50.41967	2916.5
53.0388	5597.7
53.11697	3163.1
55.01817	4887.6
55.05457	60176.6
57.03381	16000.1
57.06748	3213.7
57.0702	61136.9
58.84899	3260.6
59.04934	2870.1
59.87553	2656.6
63.51858	2792.2
67.05441	104955.7
69.07001	107360.8
69.48863	4919.2
71.0493	14752.1
71.08566	36742.7
73.0649	3990.5
74.40851	2987.0
79.05429	49896.9
81.03328	2929.6
81.06995	157754.0
83.04898	10689.0
83.08055	4941.5
83.08559	90234.5
84.08884	2943.6
85.06485	32919.8
85.10134	16818.6
90.77241	2782.9
91.05442	25356.0
93.07008	77083.6
95.0491	10974.5
95.08572	161359.3
97.06499	25177.0
97.10139	67161.7
99.0441	6780.8
99.08071	13448.1
105.06986	22429.2
107.08574	59024.9
109.06476	6691.7
109.10124	84385.7
111.04385	8797.7
111.08033	15284.9
111.11694	36912.6
113.05994	3714.0
113.09602	7687.8
117.06997	4203.4
119.08566	33261.0
121.10126	106679.9
123.08052	9037.5
123.10846	4229.8
123.11681	44564.0
125.05949	4225.5
125.09595	12708.5
125.13271	9781.4
131.08565	8675.7
133.10126	32219.9
135.11682	69953.8
137.09615	17187.1
137.13283	20049.3
139.07567	3225.2
139.11177	8614.4
141.09119	3637.8
143.08598	4922.8
145.10179	6999.9
147.11708	25180.0
149.13274	40187.7
151.11205	10268.7
151.1487	11864.7
153.12753	5146.8
155.10577	3620.3
159.11699	4505.2
161.13287	25536.3
163.14861	19017.3
165.12762	10213.8
165.16472	4229.7
167.14308	6090.7
171.1169	5417.5
173.13333	3705.8
175.14816	12888.1
177.16409	10549.7
179.14331	7820.8
179.18007	2816.8
181.15831	5171.5
185.13097	3032.5
187.14815	4127.1
189.16393	9556.8
191.17903	6023.9
193.15964	7544.5
203.18036	7437.0
204.08412	2901.8
205.19507	5825.9
207.1738	4388.5
215.17873	3043.9
217.19562	4749.2
219.20987	3299.0
221.18993	4618.6
235.20618	5437.2
243.21066	3485.9
245.22589	4188.2
247.20625	4209.4
247.24098	3517.5
249.22311	3759.7
259.24265	5084.3
263.23682	7815.2
265.21503	3711.5
268.12524	2624.3
277.25208	5977.3
279.23132	5725.0
287.23938	4716.2
287.27188	7157.3
301.28915	7417.0
305.24762	9023.0
305.28439	8079.3
311.2738	4757.3
315.26819	6317.6
315.30521	14872.4
319.2659	5245.6
319.30005	22185.3
325.28818	4309.1
329.2843	8236.6
333.27866	11246.6
333.31592	11595.3
337.31061	46233.5
343.30035	23066.7
347.25754	4732.9
347.29465	69599.9
361.31058	106694.3
365.30536	106540.5
365.35184	4532.4
379.31989	9063.2
397.33255	24044.1
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HAB
PEPMASS=397.330757
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -37.9797; sirius atomic difference: -2C, 2H, -1O; buddy atomic difference: -2C, 2H, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HAB
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HAB
SCANS=1150
ADDUCT=[M+H]+
EXACTMASS=396.32345660230703
FORMULA=N/A
SPLASH=splash10-0gc1-6901000000-33b599eb0078c1489040
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
55.01855	961.6
55.05492	2181.6
57.07061	2971.7
60.28511	556.2
65.91788	347.7
66.14944	356.9
67.05478	5405.5
67.82448	341.0
68.49774	354.0
69.07045	6520.9
70.06571	524.3
71.08607	2617.8
72.94397	335.4
73.02905	959.0
74.46821	365.5
79.05467	1750.7
79.6549	399.0
79.66174	407.7
81.0703	9348.4
83.0495	495.3
83.08597	6021.1
84.08105	531.9
85.02876	610.4
85.10166	1496.3
87.04437	1852.9
89.73067	412.9
90.05518	540.3
91.05451	2706.4
91.24416	414.6
93.07018	4333.0
95.04944	421.6
95.08577	11100.2
97.06507	477.2
97.10136	6494.3
99.04425	1486.4
100.07571	504.4
101.02349	10941.9
105.07	3137.8
105.79819	372.3
106.8424	396.8
107.08566	4051.5
107.26082	418.1
109.06485	508.8
109.1012	7099.4
110.10493	398.2
111.04411	2509.6
111.11687	2277.5
115.03896	8999.8
115.08652	4269.6
117.06973	541.8
119.08544	4548.5
121.06463	2834.0
121.10098	5024.8
123.08022	1598.0
123.11668	2981.3
131.08524	676.1
133.0645	557.4
133.10089	3913.2
135.08008	1857.8
135.11659	3189.8
137.05907	723.3
137.09575	5265.2
137.13193	841.7
139.07497	1680.3
145.1008	875.1
147.08009	2324.9
147.11653	2268.0
148.86626	687.1
149.09584	600.7
149.13216	944.3
151.07516	3463.6
151.14799	570.4
153.09085	616.9
157.10075	656.2
159.11644	822.5
161.09561	908.3
161.13213	1627.9
163.14752	752.5
165.09068	3567.7
165.16286	636.4
167.10651	548.0
171.11627	744.9
173.13242	847.5
174.11211	620.4
175.11134	965.4
175.14792	796.9
179.10658	541.2
189.12682	757.7
189.16272	479.2
193.12183	2321.8
195.2753	405.9
199.14789	399.1
203.18082	353.0
205.1947	613.3
207.13736	1615.9
212.74567	467.8
214.39494	376.1
229.58516	389.6
233.22517	521.3
287.27234	2875.9
291.77802	646.3
301.28818	2154.2
319.29822	5211.1
320.30167	558.3
324.28943	783.2
325.28827	508.4
329.28183	4134.7
330.28528	597.5
347.29346	2430.1
355.22318	1964.9
356.22672	793.6
357.14819	589.8
360.69919	392.7
365.30362	768.0
384.38196	491.4
392.07086	458.8
396.40082	428.8
397.2713	460.1
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HAC
PEPMASS=397.331134
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -37.9794; sirius atomic difference: -2C, 2H, -1O; buddy atomic difference: -2C, 2H, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HAC
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HAC
SCANS=1151
ADDUCT=[M+H]+
EXACTMASS=396.323833609303
FORMULA=N/A
SPLASH=splash10-059t-2911000000-cdfea2528cc2a809b5ca
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
76.60067	1822.4
79.05489	9066.4
81.07046	72640.7
81.07529	3472.5
83.0498	2504.0
83.08609	62503.5
85.06532	7104.3
85.10184	11096.6
91.05466	3883.3
93.0703	27220.1
95.04933	4045.7
95.08595	132906.7
97.0652	18638.1
97.10158	52360.7
98.9875	1875.6
99.04453	5828.0
99.08076	8463.7
101.06009	7576.0
105.07043	9714.2
107.08582	54705.8
109.06513	7565.9
109.10146	169170.0
111.08072	42574.3
111.1171	39205.6
113.06008	7755.6
113.09635	3782.2
115.07555	6330.9
119.08562	18918.9
121.10138	69586.7
123.08078	19866.0
123.11694	99770.5
125.09628	19345.7
125.13271	15884.9
127.07542	6377.2
127.11204	3827.2
129.09081	12995.5
131.08542	1844.5
133.1012	23533.0
135.11687	60297.6
137.09613	40234.0
137.13248	60760.6
139.11153	25717.4
139.14848	2809.6
141.09106	13354.6
143.10626	13424.0
147.11665	21811.2
149.09641	3945.7
149.13243	49168.3
151.11154	23027.2
151.14766	17240.3
153.12737	16320.6
155.10664	22238.8
157.1004	1920.7
157.12225	7547.6
159.11684	6166.1
161.13237	21213.1
163.1125	3430.8
163.14798	54732.0
165.12749	25262.7
165.16409	6922.8
167.10634	3844.7
167.14319	8592.1
169.12212	10891.1
171.13818	4659.6
173.13261	5350.1
175.14822	20768.3
177.1273	5850.5
177.16365	42871.9
178.56934	2037.3
179.14313	24508.9
179.17903	4938.2
181.12262	4947.1
181.15887	6871.9
183.13846	6758.9
185.1537	3794.9
187.1479	4552.7
189.16389	14500.5
191.14281	4996.9
191.17955	17231.6
193.15857	20749.6
193.19527	3286.0
195.13727	4579.4
195.17448	3690.5
197.15376	6871.7
199.16902	2342.8
201.16299	5012.5
203.17987	8796.5
205.15913	8048.6
205.19556	8595.4
207.17422	15448.2
209.15317	4058.0
209.18965	3639.4
211.16942	8236.0
213.18542	2126.6
215.17932	4543.2
217.19537	12580.6
219.17416	10679.3
219.21075	3592.5
221.18979	26607.0
223.14983	2076.1
223.1701	2788.5
225.18602	3132.8
227.19997	2452.2
229.19524	3167.3
231.21033	2610.6
233.18947	4626.1
235.20525	16120.8
237.18478	9813.5
239.20027	5521.2
247.20671	3478.9
249.22093	3793.9
251.20059	3230.0
262.31241	2205.0
265.21674	2962.7
277.21643	2530.3
287.27267	3668.3
291.23309	2068.8
297.25821	3406.1
301.2883	5344.6
305.2843	5292.9
311.2742	5423.8
315.26923	4592.8
319.29831	12584.2
329.28354	27452.3
333.27783	15612.6
337.30984	2511.3
342.33569	2091.6
347.29419	115160.4
361.30997	5100.7
365.30179	16613.0
379.3201	5290.0
383.31573	6228.5
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HAD
PEPMASS=397.330854
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -37.9796; sirius atomic difference: -2C, 2H, -1O; buddy atomic difference: -2C, 2H, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HAD
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HAD
SCANS=1152
ADDUCT=[M+H]+
EXACTMASS=396.323553807834
FORMULA=N/A
SPLASH=splash10-0159-8869000000-f8e18d4b6e7f83d7e684
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
55.05504	4798.1
57.43127	3168.2
61.79405	2302.5
62.24996	2186.4
67.05484	3190.3
69.07056	12088.0
70.22286	2468.4
71.0862	3156.8
78.39053	2463.8
79.05482	4096.5
81.07053	9374.9
82.42926	2117.0
83.08603	11040.6
85.06524	2423.8
86.84048	2829.5
89.62372	2407.9
90.35806	2332.8
93.07027	5654.8
93.80682	2302.0
95.08611	13091.7
97.06515	2799.8
97.10164	12504.6
99.08088	2738.5
101.10389	2028.2
101.8892	2457.1
107.08597	5462.5
109.10155	9523.5
111.11721	7241.3
116.93106	2392.9
119.08575	3439.4
121.10149	6557.6
123.11714	4329.7
133.10143	4074.9
135.11708	8737.7
137.13257	4240.5
139.11203	3223.5
147.11717	4485.5
149.13216	11285.7
153.12782	2952.6
161.13281	4373.0
163.14832	6210.9
165.12796	3145.1
178.11781	2230.7
191.17926	2693.6
191.25838	2229.5
191.70482	2507.9
193.19536	2893.2
203.17944	4659.6
208.11562	2586.5
214.5336	2543.0
215.09192	10385.0
215.10474	59576.2
232.30254	2356.5
236.90878	2274.8
287.27365	6663.0
301.70471	4304.1
305.28378	16659.7
312.35367	2521.1
315.26752	5677.8
315.37286	3090.1
324.92914	2392.1
329.28488	3334.5
333.27863	56237.9
347.29428	9199.1
365.3046	5556.2
383.31616	3089.8
397.31076	7798.8
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HAE
PEPMASS=397.331237
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=38.3333
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -37.9793; sirius atomic difference: -2C, 2H, -1O; buddy atomic difference: -2C, 2H, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HAE
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HAE
SCANS=1153
ADDUCT=[M+H]+
EXACTMASS=396.323937183585
FORMULA=N/A
SPLASH=splash10-000t-9703000000-35b879e06d7656df9810
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
51.45831	2601.4
55.01801	7133.4
55.05453	63862.9
57.03365	10443.1
57.07014	54773.3
61.19384	2820.9
67.05433	105049.7
69.06995	124762.4
69.819	3647.6
71.0491	11644.8
71.08553	40970.6
73.06467	4200.4
79.0542	56664.0
81.06986	159821.1
83.049	10723.8
83.08549	116006.0
85.06492	17581.8
85.10112	16968.9
87.17955	2617.5
87.82385	2623.1
91.05431	25828.5
93.07001	111715.7
95.04924	6844.4
95.08559	167771.6
97.06488	33641.4
97.10127	102084.0
99.04392	4292.2
99.08038	6901.7
105.06991	24755.4
107.08556	81851.4
109.06467	8379.5
109.10116	102644.1
111.08038	18408.9
111.11671	45282.3
113.05966	3775.8
113.09598	4632.5
115.07539	3016.1
117.06949	5687.1
119.08547	31749.7
121.1011	136805.7
123.08006	8174.0
123.11681	53643.1
125.09589	12458.7
125.13244	18839.8
127.0756	3714.7
127.11179	3115.6
131.08551	12473.6
133.10081	36114.9
135.10689	6320.4
135.1167	98910.0
137.09584	17941.0
137.13263	22104.3
139.1116	11604.5
139.14816	3800.4
141.09056	3902.2
143.10674	3883.9
145.10156	6408.4
147.11717	24531.9
149.13266	48430.1
151.11198	17500.1
151.14835	13365.6
153.09142	4011.3
153.12732	10239.6
155.10661	4539.8
159.11705	6829.4
161.13239	24205.2
163.14833	22994.1
164.96834	2889.7
165.12723	15883.4
165.16299	7266.6
173.13281	5197.0
175.14771	17433.4
177.16403	7155.0
179.14299	12199.1
181.15825	4556.3
189.16386	11346.4
191.17924	5819.4
193.15842	12190.7
195.1378	4780.1
201.16313	4156.8
203.1801	9805.9
205.19571	7355.9
207.17392	8114.9
215.17873	3539.0
217.19414	5794.3
219.21152	6998.0
221.19086	7151.7
231.2122	4477.1
235.20639	7229.5
237.22195	2936.6
245.22612	6528.4
247.20468	3116.9
249.22131	10263.0
262.60471	2841.2
263.2366	18608.0
265.21625	6119.9
277.28964	5942.3
301.25494	4198.4
301.28918	34600.6
305.28607	6603.7
311.27304	12145.1
319.29999	38035.0
329.24945	4922.1
329.28415	44978.9
333.27948	3157.9
333.31647	4399.2
333.35443	3118.5
337.30969	4053.2
347.29465	245217.0
361.23419	3787.5
361.30994	20531.6
361.3486	4968.3
365.30408	15171.7
379.31876	5822.1
383.31534	63548.2
397.25726	4204.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HAF
PEPMASS=397.331418
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -37.9791; sirius atomic difference: -2C, 2H, -1O; buddy atomic difference: -2C, 2H, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HAF
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HAF
SCANS=1154
ADDUCT=[M+H]+
EXACTMASS=396.324118333915
FORMULA=N/A
SPLASH=splash10-03yj-2903000000-f9c71868972243e5eab1
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
77.24793	1123.1
79.05444	13636.5
81.07007	61870.1
83.0493	53632.6
83.05426	2239.1
83.08103	2506.2
83.08567	41331.8
85.06493	7915.8
85.10128	6614.5
91.05448	8123.3
93.06995	34186.1
95.07953	2702.7
95.08557	78114.0
97.06493	32351.7
97.09502	1603.6
97.10125	40135.7
99.08041	1878.6
101.05977	48473.9
105.06997	11179.9
107.08554	35467.9
109.06513	1431.0
109.10122	49075.2
109.10815	2531.7
111.04412	211991.0
111.08025	10507.9
111.11679	19847.7
113.05956	4917.5
113.09592	2375.2
115.07541	123571.4
117.07001	2162.9
119.08545	15393.8
121.10124	61509.8
123.08073	5583.6
123.11687	24208.4
125.09631	8613.7
125.13264	5967.5
127.07515	1532.6
129.05463	109912.5
131.08537	8127.9
133.10109	24064.8
135.08038	1417.2
135.10643	1744.5
135.11687	55268.2
137.09621	6283.4
137.13257	13811.7
139.1116	10273.9
143.07034	80003.5
143.10658	1592.7
145.10121	9361.6
147.06522	22110.3
147.11679	16284.4
149.09718	2248.9
149.13257	41181.7
151.1118	8702.8
151.14821	2936.7
153.12756	7416.8
154.26083	1264.2
157.10088	2507.0
157.12198	2465.1
159.11716	8829.6
161.08102	79330.0
161.09454	3427.6
161.13277	14862.5
163.11145	2569.2
163.14813	27260.6
165.12799	6564.7
165.16354	4942.6
167.14299	6192.3
171.11691	1759.9
173.13242	9625.0
175.11182	1884.9
175.14842	12003.2
177.12892	1336.4
177.16356	15839.6
179.14322	5178.8
179.17929	2206.8
181.12186	1663.4
181.15906	3064.0
185.13228	2544.6
187.14845	6014.0
189.12715	1678.8
189.16383	5901.1
191.14278	2104.0
191.17961	7415.8
193.15906	2450.3
195.17386	2591.5
199.14877	1792.6
201.16534	2536.5
203.17969	6488.5
205.19556	6232.4
207.17509	6003.1
209.1541	2282.3
213.16266	1609.6
215.1794	2123.8
217.19617	7059.9
219.17365	1622.7
219.21062	1680.6
221.19093	2347.4
223.17003	1967.0
223.20384	1494.5
224.25151	1406.9
227.1799	2336.4
229.19522	1331.3
231.21091	6262.2
235.16904	2089.9
235.2067	2702.4
237.18401	2759.3
245.22519	1642.4
249.18546	2245.2
249.22176	2425.2
251.1993	1361.0
263.20236	4481.0
263.23697	2712.0
273.25787	1773.4
277.21454	4425.6
279.32703	1334.6
287.27438	9256.6
291.23184	2338.6
291.26776	1816.5
297.25778	6108.4
301.28912	6570.9
305.28342	28530.5
311.27435	1864.7
315.26776	31951.5
319.29895	7140.6
329.28281	6994.5
333.27875	217789.7
337.31061	2977.8
347.29474	71640.6
361.31244	1939.3
365.30484	92525.6
379.31943	3217.9
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HAG
PEPMASS=397.331336
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -37.9792; sirius atomic difference: -2C, 2H, -1O; buddy atomic difference: -2C, 2H, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HAG
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HAG
SCANS=1155
ADDUCT=[M+H]+
EXACTMASS=396.324036219808
FORMULA=N/A
SPLASH=splash10-0a4j-2912000000-997cce04a4bb1686ea76
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
75.18912	1446.2
79.05437	8656.3
81.07012	36944.4
83.04939	18221.7
83.08095	2804.2
83.0856	16267.2
85.06495	14529.8
85.10127	4087.9
91.05434	3342.0
93.06996	18746.3
95.04918	5821.2
95.08559	40112.6
95.09164	2369.3
97.065	7477.1
97.10129	14652.3
99.08069	5984.9
99.75108	1823.2
105.06994	7952.5
105.09707	1651.7
107.08562	25086.4
109.06477	8885.4
109.1013	165905.6
111.04409	2273.4
111.08042	18789.4
111.11692	7679.3
113.05978	35101.0
115.07552	3869.8
117.0703	1897.1
119.08575	10499.1
121.06499	2407.9
121.10119	35865.3
123.08043	4174.5
123.11682	22999.7
125.05974	2131.8
125.09606	9270.9
125.13217	3461.2
127.0754	2200.3
129.05453	2590.3
129.09116	1686.8
131.07048	2464.8
131.08583	4663.3
133.10143	12371.1
135.08064	3253.5
135.11691	30953.1
137.06001	3406.9
137.0959	8612.7
137.1328	9745.8
139.11172	7881.0
141.09094	2446.1
141.12798	1766.6
143.07066	3597.9
143.08626	2261.7
143.10725	2606.1
145.08614	25284.9
145.10085	8512.6
147.08144	2434.9
147.11716	11572.4
149.09639	2499.9
149.13263	19571.7
151.11169	18683.5
151.14809	3430.3
153.09193	3704.6
153.12744	5647.9
155.1062	3684.6
157.10173	3035.9
159.11708	8522.9
161.09639	2941.0
161.13266	7945.1
163.11194	8573.6
163.14813	9337.2
165.092	2184.5
165.12761	5075.7
165.16425	3551.5
166.17368	1922.6
167.14331	8269.5
169.12303	2749.8
171.11696	1706.1
173.09624	2193.8
173.13287	4208.4
175.14828	7799.4
177.12788	6424.2
177.16364	16346.4
179.10707	4979.9
179.14264	4954.4
181.12253	4776.4
181.15956	2942.4
185.13371	1993.8
185.15372	2110.5
187.1115	3597.4
189.16377	4664.0
191.14264	2297.8
191.18022	3397.2
192.14136	2278.3
193.12204	2165.0
193.15891	24121.5
195.1385	4211.5
197.11702	13023.3
199.14931	1636.6
201.16333	4592.4
203.14351	2828.2
203.17953	5378.9
205.12245	7874.9
205.19522	2846.1
207.13667	3089.3
207.17332	3826.2
209.09544	2248.4
209.15344	2315.7
211.13264	9305.4
211.16907	2240.6
213.12639	2275.1
213.16353	4498.3
215.18007	7648.2
217.1953	4384.0
219.1745	4079.9
221.15334	2878.0
221.18942	4188.1
223.15053	2277.4
223.16992	2963.5
229.14319	2455.5
235.16948	2352.4
235.20547	5861.7
237.18491	4206.3
249.18594	2901.4
249.22189	2476.7
261.18549	4111.5
263.20129	6152.5
264.20377	10225.9
277.21808	2544.2
279.19669	2706.3
287.27414	3648.2
293.21115	4321.8
297.25818	2049.7
305.09976	2030.4
305.24973	2665.9
305.2836	7631.4
311.22186	4980.2
315.26877	8366.8
319.29953	3310.2
320.23083	2571.2
329.28513	4993.5
333.2428	5400.5
333.27896	50909.4
343.26666	3106.0
347.25647	3388.4
347.29486	31170.2
347.33176	1541.3
351.25192	2392.5
352.25644	5486.7
361.27402	4272.2
361.31082	4487.5
365.3049	22982.6
379.28015	2566.3
379.32217	4070.8
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HAH
PEPMASS=397.331543
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -37.979; sirius atomic difference: -2C, 2H, -1O; buddy atomic difference: -2C, 2H, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HAH
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HAH
SCANS=1156
ADDUCT=[M+H]+
EXACTMASS=396.324242646952
FORMULA=N/A
SPLASH=splash10-052b-3903000000-ed5bb3624e4db2632820
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
79.05436	4876.8
80.37331	1467.7
80.94353	1599.0
81.07011	15879.3
83.04871	1691.6
83.08578	12738.0
85.06489	3815.7
91.05405	2974.1
93.06982	12044.8
95.0494	1713.0
95.08568	23631.8
97.06474	7292.6
97.10134	17838.1
99.08042	2820.0
101.05994	1976.4
105.06987	5029.7
107.0858	12418.5
109.06492	2032.9
109.10126	20863.6
111.08045	4555.6
111.11681	8152.5
113.096	2147.7
119.08566	7784.3
121.10139	17503.1
123.08035	4063.3
123.1169	11507.7
125.09608	4651.3
128.07458	1915.5
131.08531	4129.2
133.10139	8100.8
135.0802	3247.1
135.11699	15004.5
137.09621	3955.3
137.13229	5354.6
139.11186	6213.9
145.10158	2826.9
147.11684	6423.1
149.13274	12985.8
151.07596	1628.0
151.11182	3508.1
151.1479	3494.1
153.12762	3930.9
156.17499	35430.9
157.10123	2718.3
157.17848	22169.1
159.11716	3465.9
161.09683	1991.8
161.13263	5939.4
163.11174	2576.8
163.14882	9353.3
165.1275	4476.5
165.16432	2808.8
167.1066	1901.6
167.1436	1772.7
171.1378	2968.9
173.13177	2845.2
175.14774	4847.7
177.16402	7533.2
179.14349	3672.9
181.15912	2861.9
189.12773	2832.3
189.16353	3422.5
191.18013	3198.6
193.15837	4121.6
203.18019	2448.9
207.13838	2020.2
207.17513	3424.0
221.15262	2218.0
221.18971	3191.1
229.19743	1909.2
231.21114	2890.9
235.20657	3459.2
249.18373	2081.2
249.22247	2556.5
287.2749	3008.3
301.289	2484.1
305.28278	3126.5
315.26776	3543.8
319.29977	4093.6
329.28421	5909.0
333.27939	18529.5
347.25366	2436.6
347.29471	38630.1
361.30905	6386.8
365.319	12686.1
379.32004	8086.5
397.30994	5299.7
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HAI
PEPMASS=397.331674
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -37.9788; sirius atomic difference: -2C, 2H, -1O; buddy atomic difference: -2C, 2H, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HAI
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HAI
SCANS=1157
ADDUCT=[M+H]+
EXACTMASS=396.324374448442
FORMULA=N/A
SPLASH=splash10-0adj-3902000000-276d609b6a972231f6b7
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
50.61042	2111.7
55.05449	20850.9
57.03375	7096.6
57.07011	31571.0
59.04921	8859.7
67.05424	22003.8
69.03347	5314.3
69.0447	3384.5
69.06987	65706.2
69.68263	2202.4
70.12956	2237.6
71.04922	10218.6
71.08552	15662.0
73.06467	6429.3
79.05429	5597.0
81.07002	55373.9
83.0492	7720.2
83.0856	50287.8
85.02876	3484.2
85.06497	24588.8
85.10125	11254.5
90.43873	2324.8
91.05457	8043.8
93.07005	23020.1
95.04965	12407.5
95.08582	114797.2
96.08917	3132.0
97.06513	31658.7
97.1015	44355.4
97.50298	2559.4
99.04411	15628.2
99.08076	11767.8
101.05986	14946.0
105.07024	10077.1
107.08588	37129.0
109.06512	18071.9
109.10143	226917.0
111.04424	12197.4
111.05109	2763.3
111.08073	21109.5
111.11708	38799.8
113.05984	18546.1
113.09619	7077.1
114.26633	3241.4
115.07559	12114.3
119.08559	16062.6
121.06459	8567.4
121.10124	51518.6
123.04193	7289.4
123.08067	43707.0
123.11693	84505.2
123.53432	3115.0
124.08446	3161.3
125.05953	7696.8
125.09619	24725.7
125.1328	13078.6
127.03906	3350.7
127.07539	7301.7
127.11169	15030.3
129.09079	5538.4
131.08513	8024.7
133.10109	26390.3
135.08028	11688.1
135.11664	31239.2
137.05916	6659.9
137.09607	23322.1
137.13242	47702.8
139.07524	12263.3
139.11115	12706.0
139.1485	5040.5
141.09071	7373.6
141.12669	3104.3
143.07037	5697.8
143.08553	3508.3
143.10674	12399.8
145.10135	12086.5
147.08026	5542.0
147.11685	12129.7
149.09607	11025.5
149.13281	34439.2
151.07523	7726.9
151.11223	15310.8
151.14813	78068.9
153.05484	4536.7
153.09108	11409.5
153.12781	6450.1
155.10678	9305.1
155.14453	3712.5
157.08691	2825.6
157.10069	6227.9
158.05588	3175.8
159.07925	4731.4
159.11703	10335.0
161.09566	6291.7
161.13246	12967.3
163.11186	9157.9
163.14801	22263.1
165.09097	9308.0
165.12759	7608.6
165.16371	9456.0
167.10649	5066.4
167.14265	6223.0
169.08597	6208.3
169.10072	3643.5
169.12265	3438.8
171.10139	17880.1
171.117	6818.3
173.09616	5628.6
173.13226	7846.1
175.11159	7137.0
175.14827	11245.5
177.12697	5645.6
177.16382	14916.7
179.10587	8794.6
179.14273	6034.7
179.17947	6856.7
181.12344	4038.1
181.15791	5349.5
183.10188	6177.6
185.09602	3350.4
185.13191	6901.6
187.11145	4031.1
187.14804	3271.9
189.09044	4938.1
189.12726	4506.3
189.16342	5825.6
191.10495	3337.4
191.14285	3189.4
191.17941	26621.7
193.08392	3004.1
193.12296	5031.1
193.15825	6888.3
193.19502	9174.7
195.10081	5561.9
196.1692	7500.1
199.11226	4344.7
199.14853	4233.2
201.09052	3726.3
201.12753	4982.7
203.1064	4910.2
203.14148	2760.0
203.17924	6603.3
205.08371	3022.9
205.12242	3297.4
205.19424	5155.9
207.10014	3342.8
207.13693	4372.8
209.07881	5662.1
209.15279	3586.0
209.18881	3769.7
213.1283	5168.5
215.10754	2758.1
215.1796	3578.6
217.12306	3090.3
219.17441	5246.1
219.21069	5866.2
221.15428	4170.0
227.17899	3782.8
227.20065	3921.6
229.15929	4502.9
233.22711	3578.5
237.11099	3058.8
245.22679	3548.4
249.1469	5064.0
277.24985	3799.0
283.16864	3028.8
291.23221	4384.7
305.2485	3631.1
319.26575	3176.0
319.29904	3268.7
321.32639	6046.8
329.28296	5108.0
333.31659	18879.6
337.18024	4360.0
343.2995	3788.3
347.2576	4198.6
347.29443	31524.2
351.32645	11781.9
361.27316	3851.8
361.31079	25165.3
379.315	198527.3
397.18753	21407.9
397.23648	18990.6
397.27585	6526.0
397.32352	84149.8
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HAJ
PEPMASS=397.332005
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=38.3333
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -37.9785; sirius atomic difference: -2C, 2H, -1O; buddy atomic difference: -2C, 2H, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HAJ
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HAJ
SCANS=1158
ADDUCT=[M+H]+
EXACTMASS=396.324704983229
FORMULA=N/A
SPLASH=splash10-014j-9605000000-09ed28028cc434c1434b
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
55.0546	24205.8
57.03372	11153.7
57.07027	30147.4
58.82025	1976.2
67.05441	35558.1
68.4549	2339.7
68.93204	1962.1
69.07002	43468.4
69.80552	3066.9
70.65594	2049.1
71.04923	11028.3
71.0857	11965.6
73.06496	3173.2
79.05418	16466.6
81.06998	68677.6
83.04923	6458.2
83.08562	36959.9
85.06499	14346.1
85.10133	7663.3
86.61832	2428.1
91.0545	6670.6
93.07016	21542.8
95.04949	5513.4
95.08573	72207.4
97.06493	11683.4
97.10143	29843.5
99.08077	7453.0
105.07008	10187.8
107.08555	21478.0
109.0648	5517.5
109.10131	48826.0
111.04435	2723.6
111.0805	7534.4
111.11707	10938.1
112.35342	2217.2
113.05947	3061.6
113.09641	4690.4
117.07054	2589.3
119.08544	12881.6
121.10126	22695.6
123.08053	9029.7
123.11677	22948.1
125.05947	4536.2
125.0965	6124.1
133.10159	14961.7
135.11691	23081.5
137.09615	6473.3
137.13252	9528.7
141.09119	3220.0
145.10144	4297.2
147.11703	8801.0
149.13289	14906.8
151.11203	4124.5
151.14856	5733.4
153.12808	4634.8
159.11746	3907.3
161.13275	7435.4
163.14798	7676.0
165.12778	3134.7
169.15764	2259.8
170.18974	2221.4
173.13329	2350.4
175.14909	6587.7
177.16475	6404.5
179.10614	2402.1
179.14305	3888.9
179.18011	2857.0
187.14876	2556.3
188.58612	2301.8
189.16479	5023.2
191.17976	4732.0
193.15826	4240.7
197.19072	2411.9
203.18001	3447.7
207.17578	2538.2
221.18971	3168.0
249.22153	4401.4
259.13614	2141.3
263.23718	2676.7
277.25586	2345.2
287.27502	2827.9
291.23114	3209.8
301.289	4137.8
305.24918	2602.3
305.28326	5098.6
319.30048	7931.2
323.2952	6534.2
329.28442	8507.4
333.27975	12796.8
333.31577	3948.5
337.31076	25355.4
347.25632	3165.1
347.29578	33696.2
361.31085	12671.8
365.30579	146223.4
379.31818	4047.8
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HAK
PEPMASS=397.332212
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -37.9783; sirius atomic difference: -3C, 2H, 2N, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HAK
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HAK
SCANS=1159
ADDUCT=[M+H]+
EXACTMASS=396.324912354525
FORMULA=N/A
SPLASH=splash10-05aj-3934000000-8de2b16e62c853274132
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive HF-X
IONIZATION=ESI
CHROMATOGRAPHY=LC
51.56651	733.0
53.00292	863.2
54.94843	725.2
55.01871	914.9
55.05497	12736.8
56.29985	780.7
57.03432	3087.9
57.07063	21160.9
59.04987	2219.5
59.06096	972.4
60.51796	625.7
64.91464	780.1
67.05495	17789.9
69.03429	2720.8
69.07059	31882.1
70.07415	963.8
71.04991	2823.6
71.08624	12172.3
72.08951	794.1
73.02896	928.3
73.06547	1619.8
75.04453	1107.5
76.55042	731.8
79.05485	6449.3
81.07051	38464.1
82.07395	1719.3
82.5001	695.3
83.04979	4918.5
83.08614	32457.9
84.08944	2172.8
85.02897	2352.4
85.06542	8198.4
85.10185	7503.0
87.04462	1100.9
89.06028	4947.6
90.06358	1083.0
91.05485	4518.3
91.05799	3016.0
93.07044	18837.6
94.07391	1550.4
95.04971	3250.9
95.08603	55147.0
96.08953	4158.6
97.06533	14891.2
97.10168	23651.4
98.06864	1071.5
98.10505	1712.5
99.0445	6230.2
99.08092	4845.3
100.08423	924.5
101.06019	2628.9
101.0966	1831.4
103.05341	1010.7
105.07028	8142.2
107.04962	1641.4
107.08595	24863.3
107.24548	687.0
108.08933	2512.2
109.06509	6728.0
109.10158	51565.6
110.10476	3820.2
111.04438	5254.1
111.08081	15726.4
111.11719	13738.7
112.08411	732.8
112.12067	1911.3
113.06004	6685.5
113.09643	4027.5
115.03926	2142.5
115.07573	3929.7
117.07038	1833.0
119.08585	15422.4
120.08923	1859.3
121.06549	3831.8
121.10146	36918.5
122.10476	3575.7
123.04171	5163.5
123.08065	11512.3
123.11712	28822.0
124.084	1548.0
124.12046	2646.8
125.0598	3928.5
125.09633	8151.0
125.1328	4758.3
126.09951	759.0
127.0756	4320.8
127.11202	4361.9
128.11536	1252.5
129.05495	2426.5
129.07024	1317.6
129.09132	2730.3
131.08563	7213.9
133.06506	1156.1
133.08607	3321.4
133.10136	17465.8
134.08951	1047.3
134.10472	1642.3
135.08067	5863.5
135.11694	30545.4
136.12006	2093.0
137.0591	1449.0
137.09618	12319.4
137.1326	17307.8
138.13596	1943.4
139.07558	5166.4
139.11186	15223.3
139.14818	1064.7
140.11517	1517.7
141.09113	4326.9
141.11415	701.6
141.12756	1337.4
141.97858	934.7
143.0107	1043.2
143.07033	2106.4
143.08562	3540.2
143.10687	2409.3
143.84076	816.7
145.1013	10735.8
146.10475	1136.9
147.08044	2692.8
147.11699	13525.0
148.12062	1724.4
149.09627	6758.8
149.13266	22701.7
150.13625	2278.2
151.07538	2983.5
151.11188	7667.6
151.14835	9933.9
152.11554	883.2
152.15192	1302.5
153.05368	1447.8
153.09094	4687.9
153.12761	8345.0
154.13081	823.4
155.0704	912.7
155.08556	2030.0
155.1068	9510.9
155.14316	1418.5
157.0862	1655.7
157.10138	6860.7
157.12221	2460.8
158.10439	1150.8
159.08078	2394.5
159.11697	12818.1
160.12027	1033.8
161.09601	4006.2
161.13257	11846.0
162.13603	1628.8
163.07523	1219.8
163.11174	6654.7
163.14821	17630.8
164.15169	3290.8
165.09116	2927.8
165.12746	5550.8
165.16374	4787.8
166.16682	1111.4
167.07018	1477.8
167.08484	1118.2
167.10689	4243.5
167.1432	5371.1
168.1098	753.9
169.08598	2315.5
169.1015	2622.3
169.12228	3096.6
169.15909	1169.4
170.12601	671.7
171.08086	1479.2
171.10191	1939.4
171.11681	6113.2
171.13832	2072.5
172.11969	669.1
173.09628	4094.0
173.13254	11249.8
175.07549	1041.3
175.11156	3906.2
175.14832	9545.5
176.1517	1465.1
177.09109	2880.2
177.1122	864.3
177.12733	3775.5
177.16391	10499.4
178.13158	692.4
178.16742	1766.8
179.06879	2083.7
179.10674	4388.3
179.14305	6462.3
179.17979	2339.6
179.62183	748.3
180.1105	707.0
181.08527	2559.5
181.10135	1247.9
181.1227	3210.4
181.15854	6940.6
183.10216	1627.0
183.11725	3740.2
183.1382	3173.9
184.12033	1584.2
185.09627	2301.2
185.11816	1143.6
185.1326	4778.5
185.1537	956.4
187.11182	3597.5
187.14838	7449.9
188.15143	1153.5
189.09132	2679.5
189.11189	1106.5
189.12759	4115.9
189.16376	5710.3
191.06866	857.1
191.10692	2537.0
191.14326	3561.3
191.17949	5590.2
192.14714	1158.1
193.0845	2812.3
193.10098	1308.0
193.12227	2701.5
193.15909	3772.4
193.19525	942.1
195.06387	776.4
195.1008	2488.0
195.12259	4028.7
195.13829	3176.4
195.17468	1905.3
196.07866	765.3
196.12624	3515.6
197.07849	1564.4
197.11668	897.4
197.13307	4308.4
197.15385	2791.1
198.13547	912.6
199.07343	5594.5
199.11188	3474.5
199.14816	4435.5
199.16936	1154.0
201.09065	1450.2
201.12752	2386.4
201.16374	5035.5
203.10696	2090.1
203.12746	1331.5
203.14325	2845.1
203.17961	3935.8
205.09912	11159.8
205.12256	2911.3
205.15923	2597.3
205.19565	3029.2
206.10258	893.5
206.19887	897.5
207.09747	3116.1
207.11707	1936.2
207.13808	3041.1
207.17499	3363.2
208.14122	867.8
209.07884	10214.3
209.11685	1425.7
209.13254	2450.5
209.15375	3460.8
209.18973	976.2
210.082	1247.6
210.15686	969.0
210.22418	1958.2
211.09596	1929.1
211.112	1745.3
211.14813	3999.5
211.16983	1378.1
213.09109	1656.5
213.12758	3570.1
213.14919	871.0
213.16357	4107.6
214.16753	1233.4
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215.14349	2969.4
215.17963	3521.5
216.18324	1123.9
217.12291	1525.0
217.14404	2369.6
217.15872	2833.0
217.1956	2574.9
219.13811	1986.4
219.17459	3259.4
219.21147	1337.2
221.13232	1508.9
221.15324	1346.7
221.19058	2978.9
223.09431	1757.2
223.1127	1259.3
223.14857	2715.4
223.16962	2906.8
223.20573	1211.5
224.09834	793.7
225.07368	1581.5
225.09027	991.2
225.1275	2153.8
225.16391	3830.1
226.16823	808.3
227.10651	1666.2
227.1432	3332.1
227.16408	1030.6
227.17984	2569.7
229.12239	1821.9
229.15927	2073.2
229.19524	1752.2
231.10175	1144.9
231.13812	1841.8
231.15924	2955.9
231.17407	858.0
231.21074	2269.8
233.15355	1415.2
233.19023	1514.3
233.22606	992.8
235.14786	1798.6
235.1692	2266.8
235.20592	3093.5
237.10979	5493.3
237.12663	1610.1
237.14891	1652.3
237.16321	1547.5
237.18498	2959.2
239.09045	879.0
239.1432	1998.1
239.17958	2844.1
241.12268	2279.9
241.15858	2431.0
241.18169	765.5
241.1954	2154.1
241.21744	1047.5
243.13802	1337.1
243.17473	2305.2
243.21149	1316.7
245.15335	998.6
245.17509	3455.6
245.18823	914.1
245.22714	1556.9
247.14812	1302.7
247.16896	1043.1
247.20641	897.4
247.2422	1276.9
249.16464	1273.1
249.18433	1553.9
249.22176	1064.8
251.12663	1339.4
251.14304	1885.8
251.17953	1692.1
251.20079	1539.4
253.10594	789.6
253.14091	1276.1
253.15828	1272.9
253.19469	1315.8
254.16216	857.7
255.13699	1267.8
255.15878	2570.4
255.17274	1345.1
255.21075	1605.4
256.17834	933.0
257.15387	2430.2
257.18997	1156.3
259.13193	818.6
259.19055	3099.0
261.12851	923.1
261.2218	1063.4
263.14346	966.6
263.17963	1730.2
263.20004	1270.6
263.23688	906.7
265.10562	1422.1
265.12201	1074.8
265.15921	1581.8
265.2164	2428.2
267.12051	2488.8
267.13608	1252.3
267.17484	2516.4
267.19672	931.3
268.17923	1097.1
269.1532	1422.6
269.17502	1568.4
269.19	1534.8
269.22687	979.4
271.16895	1230.1
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273.18494	1007.9
273.22128	1069.5
277.06305	1362.1
277.10684	969.0
277.15881	1230.7
277.21609	828.6
277.25256	1250.5
279.1221	1290.0
279.17484	1432.8
279.21185	1102.7
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281.15277	952.2
281.19025	975.0
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283.20627	1262.2
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285.14709	1273.8
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285.22153	1512.0
287.23651	975.5
287.27374	3071.6
289.21637	933.3
289.25253	1992.8
291.13794	1061.0
291.17462	1189.8
291.19296	781.5
291.23184	1241.5
291.2688	992.8
293.13486	1039.5
293.19031	1080.3
293.24686	1298.8
295.15189	1461.3
295.16913	1225.5
295.20621	1623.0
297.18408	1367.2
297.2215	1196.4
299.16281	3144.7
299.20108	2113.1
299.2373	2341.5
301.25244	1056.4
301.28848	1310.0
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307.26321	4776.2
309.13138	862.4
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309.22211	1730.5
311.14511	885.2
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315.23236	2149.0
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317.28232	978.1
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323.14627	1337.7
323.20126	1578.8
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325.16052	1122.8
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327.26901	1798.6
329.24747	5152.2
329.28342	4817.6
331.26276	5631.5
333.24554	4370.4
333.27881	31131.6
334.28235	6300.7
335.25723	5568.1
335.29456	3155.5
337.21698	1213.7
337.25232	3102.6
337.27283	936.8
337.30978	1435.2
339.23212	1787.7
341.21146	981.9
343.3002	1031.2
345.27893	7452.3
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347.29459	23414.2
348.298	4811.2
349.25339	1071.0
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349.31009	977.0
351.25171	922.3
353.24771	1180.5
353.26822	3463.3
355.06973	3922.0
355.2637	1013.8
356.07013	1228.5
357.06976	1063.9
357.14713	1576.3
357.23935	967.2
359.2944	1230.2
360.29871	1223.3
361.27295	1285.1
361.31122	3441.8
362.27606	834.8
363.28955	5656.8
363.32587	4180.9
364.23508	1080.6
364.29379	1872.2
364.32812	1136.6
365.21121	863.1
365.22525	845.5
365.24738	3302.4
365.26987	1627.7
365.30557	12287.6
366.30936	2301.7
367.22757	1833.4
367.26199	1301.9
367.28595	919.5
377.30658	1995.5
377.33954	1245.8
378.28619	1339.4
378.30875	1664.8
378.34021	990.5
379.26282	4129.1
379.29953	2482.4
379.32199	2515.4
380.30203	1127.0
381.18802	1003.2
381.2785	2167.2
381.31314	958.0
383.31589	1841.8
395.25571	1757.7
395.29633	7690.3
395.35736	884.5
396.17068	3905.8
396.20273	3408.0
396.26114	5882.9
396.2998	9145.0
396.36197	1085.0
396.42068	1276.2
396.45328	865.9
397.1532	1561.3
397.18329	22108.2
397.21786	13167.6
397.24258	3583.0
397.27353	27760.2
397.31021	34429.2
397.34604	3380.8
397.37814	1216.1
398.18668	4447.9
398.22009	2201.3
398.24594	1484.6
398.28	6137.7
398.31378	9992.6
398.37833	904.7
399.19785	4449.2
399.2319	4316.3
399.25336	4034.1
399.28833	6929.8
399.30481	4237.8
399.32758	4971.7
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HAL
PEPMASS=397.335381
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -37.9751; sirius atomic difference: -2C, 2H, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HAL
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HAL
SCANS=1160
ADDUCT=[M+H]+
EXACTMASS=396.32808132289904
FORMULA=N/A
SPLASH=splash10-004j-5917000000-3873aae645aae4f4d831
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
79.05515	3068.1
81.07079	22060.0
83.08626	13809.3
85.06552	4040.9
91.05454	3288.2
93.07056	11857.9
95.08626	18261.7
97.10184	16781.3
99.08127	18842.5
105.07061	3046.8
107.08614	12605.7
109.1018	18054.9
111.08083	4625.1
111.11779	2884.8
119.08605	7385.9
121.1018	9519.1
123.11764	11659.3
125.09646	16816.1
127.11209	23341.0
133.10167	5754.0
135.11768	6838.4
137.13243	5271.2
139.11215	4246.3
141.12775	2743.2
145.10121	3232.6
147.1174	5989.5
149.13268	6804.8
153.09192	3514.1
158.6545	2621.3
161.13304	3653.7
177.16528	3698.7
179.14302	2838.6
197.19077	13748.8
203.12849	3108.3
204.64294	2357.5
221.19099	3584.1
223.20567	2684.6
231.21243	3387.1
247.14761	2847.2
249.22293	5629.9
251.20146	9389.7
277.21649	3628.1
302.06998	2519.7
329.2868	2482.3
347.29599	26354.8
361.31137	13349.3
365.30606	45946.6
379.32169	57432.7
387.11667	2504.3
397.33331	6105.5
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HAM
PEPMASS=397.367565
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=38.3333
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -37.9429; sirius atomic difference: -1C, 6H, -2O; buddy atomic difference: -1C, 6H, -2O); potential ISF; spectral match to CCMSLIB00003136883, Spectral Match to Monobehenin from NIST14 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HAM
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HAM
SCANS=1161
ADDUCT=[M+H]+
EXACTMASS=396.360264792254
FORMULA=N/A
SPLASH=splash10-05o1-9501000000-7967fbfef2c609db6051
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
50.40603	1811.2
53.03865	2355.6
54.94417	2366.4
55.05456	45390.1
57.03362	8250.8
57.07019	73753.4
67.05437	58442.3
67.58917	2233.5
68.47238	1907.1
68.52009	2346.9
69.06996	89921.9
71.0491	8452.7
71.08556	49399.7
73.06469	3445.4
76.92793	2020.9
79.05427	11887.1
81.06992	106745.8
83.04893	4112.4
83.08553	89584.0
85.0648	22799.5
85.10123	21825.6
91.05425	6589.2
93.06985	19816.9
95.08565	116113.8
96.08825	2544.4
97.06504	4508.9
97.10128	77341.7
99.04459	2648.3
99.08051	12010.7
105.06984	7438.9
107.08559	18196.1
109.06487	4117.9
109.10117	70060.7
110.10452	2733.8
111.08038	7785.3
111.11686	39411.2
113.05962	4459.0
113.09599	8978.8
113.31326	2277.2
119.08545	11063.4
120.79925	2034.7
121.10105	25837.7
123.08054	2685.9
123.10847	3259.0
123.11676	45038.9
125.09561	3804.8
125.13241	17700.4
127.07545	4465.4
127.11188	5339.6
133.10085	9645.2
135.11674	23903.9
137.09525	3262.5
137.13223	21562.1
139.1116	4521.5
139.14807	4176.1
141.09137	2755.1
141.12686	3296.1
147.11719	10435.1
149.1329	16548.5
151.07608	2497.8
151.11212	4159.4
151.14816	14575.6
153.12761	4861.5
155.0705	10186.3
155.1076	2700.1
155.14265	2877.2
161.13266	8762.6
163.14816	15876.4
165.16382	8581.3
167.14308	3379.3
175.14783	7195.9
177.16399	10492.4
179.14337	2556.9
179.17912	6399.2
185.15315	2160.8
189.16353	2795.7
191.17973	10783.8
193.15855	2903.3
195.17511	2638.8
197.18932	2660.7
203.17946	5394.5
205.19545	7447.4
207.17458	3620.5
217.19579	4706.2
219.21153	4417.4
229.14192	3417.9
231.21074	6491.8
233.22691	3822.4
235.20604	6460.8
235.2415	2803.6
237.21928	2519.9
245.22681	5635.1
247.2428	2735.2
249.22176	4873.7
259.24118	3566.6
263.23651	4317.9
267.23138	2799.8
273.25806	3298.1
277.25388	2354.8
281.2847	2504.2
291.23203	3187.0
291.26694	2544.0
319.33572	5281.7
321.75793	2411.2
329.28598	3565.4
329.31995	15024.0
333.44189	2313.7
337.08057	2294.8
337.34689	4187.4
347.29425	9520.1
347.33142	28751.6
351.36322	2402.7
365.30463	8296.6
365.34219	7490.8
397.2565	8636.6
397.34689	9695.3
397.39017	3649.3
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HAN
PEPMASS=399.213981
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -36.0965); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HAN
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HAN
SCANS=1162
ADDUCT=[M+H]+
EXACTMASS=398.20668107213504
FORMULA=N/A
SPLASH=splash10-0012-3921000000-d79ba9422688df1182fa
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive HF
IONIZATION=ESI
CHROMATOGRAPHY=LC
51.34603	2596.2
51.86055	2861.1
55.01852	5656.1
55.0549	43562.5
57.03419	9811.3
57.07052	69090.1
58.0657	7171.0
58.07392	3846.6
59.04989	5941.2
60.04497	12942.8
61.91462	2642.4
64.71488	2628.8
67.05485	61115.9
69.03402	11321.3
69.07045	85813.0
70.06573	13535.6
70.07415	3078.9
71.04964	17864.8
71.08611	29712.3
73.02892	4144.9
74.09695	45049.3
79.0547	41020.0
80.05762	3514.8
81.0704	140456.7
81.07536	2285.7
82.07374	9528.0
83.04971	18341.2
83.08596	52859.1
85.06514	18956.4
85.10158	13412.5
86.09696	3734.3
88.07609	51467.9
91.05473	29137.9
93.07026	98263.8
94.07307	5127.8
95.04964	12673.8
95.08592	134304.4
96.08916	9661.5
97.06516	17956.0
97.10152	32349.1
99.04424	9200.8
99.08079	12874.8
101.02371	16295.1
102.09174	17883.0
105.07016	57677.4
106.07409	3491.0
107.04988	14845.8
107.08577	105257.8
108.08915	8987.7
109.0649	18273.9
109.10141	89179.2
110.10493	10464.6
111.04453	3859.7
111.08073	19986.6
111.11731	15207.3
113.0962	8082.5
115.07546	3821.6
116.10729	6563.4
117.07031	15703.6
119.08558	58005.5
120.08946	4781.5
121.06496	28518.6
121.09129	5507.2
121.10126	97727.0
122.10472	13406.8
123.08058	20451.0
123.11692	74801.2
124.12067	6899.1
125.06001	3743.6
125.09605	26437.6
125.13265	3527.2
127.11176	14997.7
129.06978	14521.6
131.04922	12376.5
131.08543	47752.6
132.08907	4772.5
132.10191	6962.3
133.06494	9393.8
133.10129	64348.9
134.10471	5699.2
135.0808	23017.3
135.11688	65057.4
136.06142	3762.9
136.12036	5909.2
137.06007	5389.8
137.09607	12304.5
137.1326	15587.6
139.07481	3321.0
139.11223	6518.0
141.07072	5894.7
141.12762	9722.8
142.07686	4952.4
143.08556	25887.5
144.0889	2999.7
145.06467	49768.2
145.07631	4352.2
145.101	56031.8
146.10504	4184.4
147.04404	3705.4
147.06741	2971.8
147.08055	56067.5
147.09306	5054.3
147.11684	55398.1
148.08382	5784.8
148.12112	6350.9
149.0598	137184.5
149.07349	8228.8
149.09607	77898.2
149.13239	33301.7
150.06294	18529.9
150.10022	7392.8
150.11148	3328.0
151.07539	5179.7
151.11156	7529.7
153.12686	4979.9
155.0853	19225.3
157.06549	5750.0
157.10094	29427.2
159.08046	43872.5
159.11668	46584.4
160.08383	4173.2
160.11989	6031.4
161.05956	6691.8
161.09602	26273.8
161.13217	35106.0
162.13573	4076.1
163.0755	46913.1
163.11162	84135.2
163.12614	5747.6
163.14761	21377.2
164.07864	5225.0
164.11514	8867.9
165.09157	6920.9
165.1283	5390.2
169.10089	24869.0
169.15811	6891.8
171.08073	13098.0
171.11652	33257.4
172.12057	3992.5
173.09633	24935.3
173.13246	39626.1
175.0759	6936.3
175.11186	61461.9
175.14807	19918.3
176.11578	9600.3
177.09137	7240.3
177.12766	11571.5
177.16409	8382.4
179.14331	5168.2
181.10149	7675.5
181.15855	4455.8
183.0809	3948.0
183.11696	27251.4
184.12042	6816.3
185.08141	2136.6
185.09599	139704.9
185.13237	24687.8
186.09935	22181.2
186.13622	4261.8
187.07571	9794.4
187.09242	5013.2
187.11176	148010.5
187.14708	21639.3
188.11545	15259.8
188.15169	3124.9
189.09111	10309.7
189.12708	27588.2
189.1635	21490.5
190.13138	3905.5
190.16707	3286.0
191.14359	7020.4
191.17915	9754.3
193.15862	5508.9
195.11696	11117.7
197.09711	7279.3
197.1333	17970.0
197.15163	5441.1
198.1375	4149.1
199.11232	20682.7
199.14743	18471.3
200.11615	4099.5
201.0928	3368.9
201.12849	22332.5
201.16331	16370.7
202.16827	2858.5
203.10704	6544.2
203.14337	9747.3
203.17998	5520.8
205.15912	7903.0
205.19473	3919.2
207.11743	4393.9
207.13878	4035.4
209.13234	8012.7
209.19051	3225.0
210.13835	5120.8
211.11166	11463.6
211.14853	25907.8
211.16949	4431.7
212.15253	3790.4
213.12805	16681.4
213.16406	11399.6
215.14316	9231.1
215.17856	6336.4
217.12186	6376.9
217.14233	4177.8
218.50087	11715.1
219.17426	4000.6
221.13248	6330.2
221.15436	3966.1
221.19141	3626.6
223.14871	8355.5
225.12691	18675.0
225.16385	16636.7
226.16722	5071.6
227.14351	7531.7
227.1794	8387.4
229.1234	3431.7
229.13254	3211.0
229.15839	29614.3
229.19701	3358.1
230.16232	4519.0
235.16995	4012.4
237.1647	5184.9
239.14136	3825.6
239.17941	11819.5
241.1579	6168.7
241.19508	11487.5
243.13878	3187.2
243.17377	7733.7
249.07231	7459.2
249.18774	3668.4
251.14078	3118.8
253.19485	5231.3
255.17531	7348.4
255.21022	7271.8
257.18912	3918.0
265.19327	6862.5
267.1745	22286.3
267.21097	15576.9
268.17917	7044.0
268.21228	6611.5
269.189	4637.0
281.19183	14123.8
283.17068	5580.0
283.20941	28759.6
283.263	161787.2
284.20953	6534.6
285.18387	19291.1
285.21817	6229.9
287.19901	3939.8
291.12042	3953.4
294.31824	6421.5
303.15646	11050.1
329.28555	6803.5
338.34122	74257.3
339.34476	15089.9
343.15179	32005.3
344.15552	4181.4
347.29517	30647.6
348.29651	7275.4
357.16757	5429.3
365.30539	24033.6
381.09097	5604.5
381.20285	10876.7
382.36673	4021.9
383.2767	4134.2
399.16956	17178.8
399.21777	129554.3
399.31079	6040.0
399.3638	6671.8
400.16678	4867.7
400.22171	34058.4
400.31348	5003.6
400.37833	129751.3
401.18381	6211.9
401.27362	19922.2
401.38071	39533.2
402.36237	11464.5
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HAO
PEPMASS=399.239532
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -36.071); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HAO
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HAO
SCANS=1163
ADDUCT=[M+H]+
EXACTMASS=398.232232470703
FORMULA=N/A
SPLASH=splash10-003r-0229231000-43ff495a61cec6b101cf
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
103.02419	8.5
113.05342	5.8
115.1393	23.3
116.0205	26.5
120.02505	96.7
123.07257	8.7
127.02597	16.3
128.08032	12.3
129.12637	81.5
130.11273	61.1
131.05426	16.8
132.07962	7.4
133.03732	86.0
135.96759	24.4
137.40787	9.7
138.11652	52.0
139.94687	7.0
141.06908	118.9
142.18532	13.6
143.07535	679.0
144.30418	82.9
145.06149	180.9
146.05005	30.7
147.10898	63.3
148.1745	4.3
149.17737	8.7
150.21167	11.8
152.15732	29.1
153.10027	12.0
153.95068	3.1
155.06007	65.4
156.05426	43.7
157.13936	199.0
158.00459	205.4
159.09381	46.3
161.41199	29.1
163.97108	5.3
166.1214	29.9
167.11194	14.1
168.13905	40.2
169.16089	178.7
170.13052	32.2
171.06998	1108.3
172.05693	347.6
173.1116	415.2
174.19281	93.9
175.07663	2232.3
176.08295	215.7
177.1777	37.3
178.30219	71.5
179.1571	11.7
181.07343	15.9
182.22141	29.5
183.1441	76.7
184.28378	20.3
185.25105	36.0
186.22275	10.1
187.1662	71.4
188.1104	16.8
189.05563	33.4
190.17593	12.9
191.07233	49.2
193.23346	11.9
194.07735	44.6
195.10904	33.5
197.03983	130.3
198.11444	50.4
199.14536	162.0
200.11127	34.5
201.11154	42.0
202.16946	3.4
204.12503	11.8
205.15939	37.0
206.24867	60.6
207.24184	92.9
208.1718	95.7
209.14006	87.8
210.28729	59.4
211.13843	46.6
213.21672	122.7
214.32581	36.9
215.17169	185.8
216.19678	29.5
217.07651	8.4
218.22992	31.8
219.19357	195.2
222.06857	27.8
223.2018	271.3
224.18025	63.5
225.22058	48.7
226.10486	247.5
227.12801	147.7
228.01442	68.2
229.18579	328.6
230.13611	23.2
231.21872	25.7
232.11157	484.6
233.07932	129.7
234.19968	50.9
235.13947	65.0
236.54395	26.9
237.21017	48.8
238.13736	34.2
239.1586	79.2
240.18588	51.2
241.15665	102.9
242.24606	272.0
243.18314	522.3
244.20853	283.2
245.0043	52.0
246.24396	24.1
247.36124	59.4
248.13037	23.0
249.13849	27.5
250.10028	43.0
251.08859	353.0
252.17496	63.7
253.18817	154.9
254.06912	29.8
254.97385	29.0
256.13235	44.6
257.22928	32.3
258.29932	34.2
259.36179	23.7
260.14706	124.2
261.34088	10.5
262.25305	57.6
263.20084	39.1
264.12286	31.4
265.33337	16.6
266.24316	65.6
267.20636	122.3
268.22507	45.9
269.19583	415.2
270.19861	329.0
271.30307	154.9
272.24048	57.9
273.25903	56.1
274.19379	36.1
275.25885	33.3
276.18643	76.0
277.22385	46.5
278.19907	5.2
279.08969	188.6
280.14584	19.1
281.17749	19.6
282.26331	65.3
283.31516	45.7
284.29788	232.3
285.1788	76.6
286.16196	512.8
287.23615	176.1
288.14932	241.5
289.12805	137.0
290.15967	28.0
291.06085	81.7
292.03601	52.4
293.12802	87.6
294.29214	186.1
295.24893	122.5
296.23337	59.1
297.27441	111.7
298.20721	28.7
299.23743	332.4
300.3739	62.9
301.19431	71.6
302.16891	42.3
303.02914	39.1
303.9743	19.6
305.15936	110.3
306.55197	301.6
307.19962	119.8
308.25131	188.2
309.20819	120.8
310.13098	86.0
310.88632	71.9
312.13934	388.6
313.16922	294.9
314.43466	192.1
315.61148	1238.8
316.94373	51.3
318.05347	99.8
319.50162	48.6
320.34476	78.5
321.29233	69.2
322.24268	91.7
323.17526	185.6
324.11407	29.5
325.32739	94.9
326.46539	304.6
327.26593	138.0
328.26688	53.3
329.28958	278.6
330.28857	113.6
331.48462	66.3
332.61545	87.8
333.68768	114.6
335.07333	67.7
336.07306	85.4
336.94794	92.2
338.19815	152.6
339.24435	357.2
340.2084	811.2
341.12878	266.6
342.29807	309.9
343.17664	197.1
343.99954	35.2
345.22086	84.4
346.28461	65.2
347.29398	112.4
348.29504	123.3
349.53464	54.3
350.19363	95.7
351.48779	125.2
352.25372	19.3
353.41174	117.2
354.22305	273.2
355.29141	478.5
356.13196	149.4
357.22125	339.9
358.34991	144.5
359.46964	209.2
360.52136	140.1
361.41019	32.1
362.33731	149.4
363.46509	222.8
364.30356	428.1
365.17517	1385.5
366.18866	729.9
367.28116	231.0
368.14566	139.7
368.97787	92.1
369.97546	193.9
371.12939	489.1
372.13242	402.0
373.28299	481.3
374.47116	273.5
375.39487	302.3
376.40234	134.1
377.03104	223.4
377.64233	270.1
378.67365	283.1
379.87436	328.9
380.98798	716.0
382.20691	4055.2
383.24399	3461.1
384.26245	1171.8
385.15973	650.8
386.03146	293.9
387.30481	371.3
388.21457	613.6
389.00986	1030.5
390.45331	1559.8
391.48462	1848.5
392.28088	636.8
393.30084	550.3
394.10641	311.2
395.12845	29.9
399.85779	121.4
400.84201	65.1
405.44699	62.7
406.28348	45.2
407.46146	38.8
408.99344	41.7
410.17929	16.9
411.37573	57.9
412.24957	120.8
413.40485	62.3
414.27954	94.3
415.41815	6.9
416.24429	8.1
417.4313	85.0
418.22061	39.0
419.35837	86.1
420.28421	67.3
421.10211	95.4
423.29135	51.4
424.61121	86.3
425.46835	8.1
427.55115	61.2
428.37329	78.1
429.36636	353.1
430.40945	104.0
431.18472	6.2
432.76028	69.7
433.94434	117.5
435.41531	157.7
436.41171	60.1
437.33499	39.3
438.25955	88.2
439.63538	88.6
440.30463	95.2
441.10983	60.9
442.37582	148.1
443.32086	50.5
444.26532	260.4
445.21112	174.7
446.3418	109.2
447.26718	55.2
448.29776	4.5
449.16931	22.6
450.42938	138.3
451.3063	10.6
452.27881	9.6
453.22244	26.4
454.45627	168.7
455.55194	433.5
456.5032	412.6
457.58905	215.3
458.4906	63.6
459.45358	49.2
460.48071	84.7
461.405	45.2
462.53229	100.3
463.30411	78.9
464.40295	140.2
465.6095	134.4
466.25186	14.4
467.23569	28.9
468.108	41.9
469.24326	82.4
470.49506	118.8
472.18259	67.0
472.96631	87.0
474.53903	58.6
475.60861	72.8
476.78406	171.5
477.79956	384.9
478.98129	1192.1
479.81573	179.8
481.03802	133.7
482.29889	64.1
483.42828	302.7
484.5437	199.7
485.327	41.0
486.31345	104.1
487.44296	115.2
488.46594	100.6
489.67761	23.6
490.50745	113.5
491.35767	142.8
492.90744	101.2
494.17145	81.1
495.18118	90.9
496.43835	118.3
497.62006	120.6
498.43219	124.3
499.25534	22.1
500.5954	59.6
502.28372	1011.2
503.68671	206.3
504.40585	114.1
505.47308	93.8
506.46689	49.6
507.94617	15.1
508.96017	63.9
509.95541	71.7
511.04938	61.9
512.50348	3480.6
513.51013	967.3
514.6366	423.6
515.63287	207.7
516.71667	49.4
517.57074	58.0
518.28424	49.6
519.08429	28.0
520.04016	112.6
520.96558	267.8
522.14398	107.3
523.11115	45.6
524.44067	86.1
525.44873	139.9
526.32092	57.4
527.5553	174.1
528.30542	119.1
529.26782	24.9
529.888	29.5
531.54565	34.4
532.57031	143.1
533.54419	66.0
534.53613	148.6
535.38959	66.8
536.26501	88.1
537.32092	105.6
538.34546	127.8
539.51904	45.0
540.72357	162.3
542.43457	218.1
543.48169	121.4
544.32416	54.1
545.3219	44.9
546.32013	50.3
548.19489	985.5
549.13593	285.9
550.20142	149.3
551.19025	49.4
552.11926	197.4
553.77142	34.1
554.45441	5.6
555.32703	147.6
556.54248	120.4
557.34351	187.0
558.31677	158.6
559.33545	33.0
561.10938	36.1
562.07501	115.1
562.95929	117.6
563.81201	46.0
564.45569	82.5
565.44611	17.3
566.40509	33.3
567.52216	13.2
568.49268	24.4
569.45502	200.0
570.42987	59.3
571.43732	76.2
572.42554	60.5
573.48682	103.7
574.34521	30.9
575.38715	2.7
576.27264	23.4
577.34918	16.2
577.98059	9.0
580.30078	48.0
581.52515	63.8
582.578	48.0
583.18097	11.0
584.45123	36.9
585.53925	56.2
586.39801	43.8
588.45148	113.5
589.87732	17.7
591.18292	76.7
592.3877	54.0
593.43243	14.5
594.60059	12.8
596.43488	21.9
597.09161	6.6
598.09344	36.5
599.1629	63.1
600.41138	37.0
601.33228	14.5
602.33551	115.0
604.49677	5.6
605.526	5.9
606.58484	4.6
608.37079	99.6
609.41315	66.3
610.39966	21.2
611.40546	21.4
612.39624	39.9
613.46454	88.9
614.44232	4.2
615.36206	20.4
616.36005	24.9
617.66614	47.6
618.65076	15.6
621.33435	7.2
623.33087	36.7
624.3421	45.5
625.34589	30.1
626.38831	49.7
627.52185	35.2
628.41766	2723.8
629.41364	839.0
630.3692	1104.1
632.56213	10.6
636.54578	39.7
637.63269	3.9
641.28644	22.5
642.24182	15.8
644.61951	27.6
645.44275	36.8
646.40338	21.6
647.04059	29.5
648.42676	34.9
650.56598	7.3
651.38757	35.0
652.36804	52.0
653.45477	58.7
654.4693	56.2
655.31317	12.3
656.46643	19.2
657.4303	12.3
660.26666	8.0
661.44769	144.4
662.48608	102.5
663.70703	13.8
667.06018	17.2
668.30969	29.6
669.15277	15.4
669.8136	28.1
670.45502	24.0
671.51324	12.4
672.44598	20.0
675.60919	7.8
679.4986	7.8
680.41138	4.9
682.48633	8.8
684.21637	62.7
685.45929	38.7
686.49786	5.0
687.49927	7.0
688.35278	12.2
693.32837	14.8
694.41357	20.2
695.54889	81.2
696.59204	8.2
698.45593	51.6
699.51398	20.2
700.58685	62.3
701.42468	11.0
703.39441	42.0
710.37323	11.5
712.46588	14.7
713.52148	12.4
716.41449	10.6
722.41162	3.4
725.3988	10.7
727.16071	3.4
728.43817	4.9
733.44843	8.3
742.61591	7.3
744.58057	9.9
745.68048	2.7
750.5188	15.1
751.39337	5.1
752.46979	3.3
756.75775	16.9
759.5882	18.9
760.33789	6.8
764.68988	4.3
772.70776	4.4
778.59662	3.1
779.59692	6.9
787.59271	8.2
793.50696	7.1
798.50586	6.4
801.68652	11.9
809.5116	51.9
810.45685	11.7
END IONS

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INCHI=N/A
INCHIAUX=N/A
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BEGIN IONS
TITLE=GNPS2LIB00000009HAR
PEPMASS=399.306774
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=29.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -36.0037; sirius atomic difference: -7C, -8H, 2B, 6N, -3O; buddy atomic difference: -7C, -4H, 6N, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HAR
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HAR
SCANS=1166
ADDUCT=[M+H]+
EXACTMASS=398.29947411
FORMULA=N/A
SPLASH=splash10-0f6t-0339200000-5079aa364308df283702
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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1942.07239	20.0
1964.05481	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HAS
PEPMASS=399.306909
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=29.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -36.0036; buddy atomic difference: -7C, -4H, 6N, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HAS
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HAS
SCANS=1167
ADDUCT=[M+H]+
EXACTMASS=398.29960924
FORMULA=N/A
SPLASH=splash10-0002-0449100000-031f9b84d6798fd72404
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HAT
PEPMASS=399.307463
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=29.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -36.003; sirius atomic difference: -1C, -4H, 2N, -3O; buddy atomic difference: -7C, -4H, 6N, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HAT
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HAT
SCANS=1168
ADDUCT=[M+H]+
EXACTMASS=398.30016294
FORMULA=N/A
SPLASH=splash10-0002-0359200000-dc0275029749237bd32b
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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BEGIN IONS
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BEGIN IONS
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HAX
PEPMASS=399.323907
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=29.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -35.9866; sirius atomic difference: 1C, -3O; buddy atomic difference: 1C, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HAX
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HAX
SCANS=1172
ADDUCT=[M+H]+
EXACTMASS=398.31660651
FORMULA=N/A
SPLASH=splash10-0002-0977100000-ebaa744ba7a39d356871
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HAY
PEPMASS=399.326291
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=29.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -35.9842; sirius atomic difference: 1C, -3O; buddy atomic difference: 1C, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HAY
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HAY
SCANS=1173
ADDUCT=[M+H]+
EXACTMASS=398.31899135
FORMULA=N/A
SPLASH=splash10-000t-0869000000-0f2a8098bead9d6c149a
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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539.00763	22.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HAZ
PEPMASS=399.359647
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=29.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -35.9509; sirius atomic difference: -3C, 4H, 2N, -2O; buddy atomic difference: -3C, 4H, 2N, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HAZ
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HAZ
SCANS=1174
ADDUCT=[M+H]+
EXACTMASS=398.35234718
FORMULA=N/A
SPLASH=splash10-0002-0579100000-90c51537152ec2b8c545
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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2003.08594	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HB0
PEPMASS=399.360849
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=29.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -35.9497; sirius atomic difference: -3C, 4H, 2N, -2O; buddy atomic difference: 2C, 4H, -4O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HB0
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HB0
SCANS=1175
ADDUCT=[M+H]+
EXACTMASS=398.3535492
FORMULA=N/A
SPLASH=splash10-0002-0679200000-1422e78c73d05a076826
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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1984.42847	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HB1
PEPMASS=399.36085
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=29.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -35.9497; sirius atomic difference: -3C, 4H, 2N, -2O; buddy atomic difference: 2C, 4H, -4O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HB1
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HB1
SCANS=1176
ADDUCT=[M+H]+
EXACTMASS=398.35354955
FORMULA=N/A
SPLASH=splash10-0002-0579200000-cac1ff9289de6c831826
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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2004.04639	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HB2
PEPMASS=399.361224
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=29.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -35.9493; sirius atomic difference: -3C, 4H, 2N, -2O; buddy atomic difference: 2C, 4H, -4O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HB2
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HB2
SCANS=1177
ADDUCT=[M+H]+
EXACTMASS=398.35392392
FORMULA=N/A
SPLASH=splash10-0002-0469100000-4042893076f0010524a2
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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1927.89246	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HB3
PEPMASS=400.304962
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -35.0055; sirius atomic difference: -4C, -1H, 1N; buddy atomic difference: -4C, -1H, 1N); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HB3
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HB3
SCANS=1178
ADDUCT=[M+H]+
EXACTMASS=399.297662158203
FORMULA=N/A
SPLASH=splash10-05fr-2922000000-3c0ace68cb7884bd69e8
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
75.04441	3632.9
77.03942	12934.8
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80.05835	3659.3
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82.38292	3509.2
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83.08604	390963.0
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89.06017	345987.5
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91.0546	51348.2
93.06553	2843.4
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97.07126	7922.8
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97.10154	197894.2
98.06842	5681.1
98.10506	15353.3
98.98454	104910.5
99.03784	5912.8
99.04442	136173.2
99.08077	99119.9
99.08691	6155.6
101.06009	65417.6
101.09645	90952.6
102.09292	5121.0
102.09969	36574.6
103.05477	9757.1
105.04528	3697.5
105.07003	79727.1
106.07334	5672.4
107.07072	6731.0
107.0858	352019.7
108.08897	19398.4
109.05762	6212.3
109.06511	106243.8
109.07255	3604.4
109.10142	1345678.6
109.13413	3646.6
110.06781	3722.3
110.10477	93597.7
111.04424	53501.2
111.07288	3880.9
111.08065	137001.6
111.10931	7782.8
111.11703	138751.8
112.04762	7477.6
112.0838	9207.3
112.12042	6407.2
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113.05993	126651.6
113.09628	72642.9
115.03912	8390.4
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117.05479	8031.2
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165.09091	399305.2
165.12724	110369.3
165.1407	6585.1
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166.13057	8211.4
167.07031	10326.7
167.10658	59875.4
167.14293	75663.5
168.10991	5805.7
168.14636	5252.9
169.0862	36112.1
169.09996	7714.5
169.12227	33960.5
169.15877	10311.2
170.08937	8619.8
170.1264	5488.4
171.06604	7357.1
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171.11678	30198.8
171.13792	12328.3
172.12059	4437.3
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173.13226	81333.9
174.13657	8522.1
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181.10555	4725.4
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182.12651	8682.9
183.10161	49694.0
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185.09868	3757.7
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191.14334	45640.3
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193.08679	3821.6
193.12225	77159.3
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194.16214	7054.5
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199.11237	6413.6
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206.19925	6221.8
207.10173	5497.6
207.1375	52907.3
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207.21078	10482.0
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209.15218	38658.3
209.18971	12301.2
210.15646	10384.4
211.13216	11402.1
211.1498	7276.4
211.16917	14980.7
213.12866	5601.0
213.14632	9113.5
213.16389	20652.0
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215.14288	10634.7
215.16232	7831.4
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217.12274	10252.7
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219.17448	30979.8
219.21039	18315.8
220.14226	4410.1
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221.15343	38441.9
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222.19308	5009.1
223.13152	8049.7
223.14923	7860.8
223.16811	38610.0
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225.08833	5340.3
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225.14899	10163.2
225.18437	13050.1
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228.14806	4064.2
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229.19554	27632.7
231.13782	8967.3
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233.22624	6623.3
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236.20839	4958.6
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241.15872	5119.5
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252.20479	7009.7
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255.23256	5563.6
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276.24084	4528.0
277.18445	5754.3
277.21616	66535.8
277.25214	27097.1
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279.2352	21580.3
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283.16812	4582.7
283.26312	40325.5
287.2002	19321.0
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289.21515	12649.4
289.25247	21853.3
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291.26205	5567.3
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319.26273	72194.6
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323.22076	47609.6
323.25778	137145.8
323.29288	7197.0
325.23697	8246.8
328.27121	10488.2
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331.26273	4174.3
332.23074	5059.7
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333.20828	26454.7
333.24197	559520.2
336.29752	54866.4
337.23422	7792.3
337.27277	74878.7
337.31	99682.5
339.28824	7324.5
346.28177	85918.8
347.22018	8607.3
347.25705	50694.2
347.29428	184151.5
347.35818	5267.6
349.27563	5725.3
350.23868	5020.8
350.27719	10080.9
351.21606	24572.3
351.25272	298856.3
364.25235	3321.5
364.29169	47924.7
365.22974	16302.8
365.267	83681.6
365.30508	160011.1
369.22583	33016.3
369.2645	13207.1
382.30469	14193.4
383.23938	7663.0
383.27808	150565.5
400.22098	6109.8
400.2576	37344.7
400.34106	16483.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HB4
PEPMASS=400.305168
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=31.6667
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -35.0053; sirius atomic difference: -4C, -1H, 1N; buddy atomic difference: -4C, -1H, 1N); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HB4
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HB4
SCANS=1179
ADDUCT=[M+H]+
EXACTMASS=399.29786821672303
FORMULA=N/A
SPLASH=splash10-00di-6934000000-e1a42f6abfe77ea20732
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive HF
IONIZATION=ESI
CHROMATOGRAPHY=LC
51.33255	1458.4
55.05434	2390.5
57.07003	19049.2
61.11834	1496.2
67.05421	3646.0
69.06984	8970.1
71.08541	2215.7
72.08064	2147.2
77.0381	1512.6
81.06975	4754.8
83.04882	1435.2
83.08549	6867.8
85.06461	2396.3
89.05957	15014.1
93.06965	6148.6
95.04903	2193.6
95.08545	14044.2
96.85664	1692.3
97.06467	6976.5
97.10127	2333.3
99.0437	3467.5
99.0806	1646.9
101.05949	1817.8
107.08542	3031.3
109.06451	3282.6
109.10107	13471.0
111.04409	1950.1
111.08022	3365.9
111.11598	2239.2
112.47124	1499.8
113.05951	5653.6
115.07484	1453.4
118.54501	1735.4
119.08511	2836.5
121.06455	19125.5
121.10054	3237.6
123.08042	17531.0
123.11658	7194.8
124.757	1514.7
125.0601	1651.3
125.09572	3088.4
127.11143	1729.6
133.08582	6623.9
133.10083	3555.3
135.0797	1696.8
135.11612	3461.2
137.09581	5944.7
137.13245	3867.9
139.07465	1935.3
139.11116	1825.6
141.09074	3294.5
147.1169	2093.8
149.09639	2210.3
149.13222	3146.9
151.14775	3522.1
155.10696	3431.7
165.0898	11002.3
169.08488	1522.4
183.10007	1695.6
184.07343	2259.0
187.14833	1742.2
201.59663	1589.8
209.11667	3582.4
233.18919	2828.1
267.79211	1541.0
271.15378	50247.4
271.17789	1134.9
271.18701	1992.1
277.21652	2860.5
300.98901	8217.5
315.31665	1979.0
329.28186	1533.4
336.09137	1526.6
347.29443	15560.1
365.30612	12599.9
383.20139	3032.8
383.27689	40361.5
383.32425	2623.9
400.32471	2600.6
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HB5
PEPMASS=400.305121
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -35.0054; sirius atomic difference: -4C, -1H, 1N; buddy atomic difference: -4C, -1H, 1N); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HB5
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HB5
SCANS=1180
ADDUCT=[M+H]+
EXACTMASS=399.297821239727
FORMULA=N/A
SPLASH=splash10-0ac0-1912000000-6cad6111e1ace4f0cf66
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
75.04468	2759.0
76.02052	2401.1
79.05474	33148.3
81.07044	217243.1
82.07376	5790.5
83.04964	13614.1
83.08606	139339.9
84.08929	7805.2
85.02887	9086.0
85.06533	59505.5
85.10161	8040.6
87.08105	13093.9
89.06041	5112.8
91.05459	20364.7
93.07033	105420.4
94.07341	2954.1
95.04952	25442.8
95.08596	430685.9
96.08919	20699.5
97.02905	3414.6
97.06523	70550.3
97.10159	105195.4
98.10474	5230.8
99.04444	69123.5
99.08089	48084.5
101.06021	35349.9
101.09619	6320.1
103.03925	4121.2
105.07016	54826.0
107.04955	5485.9
107.08582	229669.2
108.08923	10458.3
109.05746	4473.4
109.0651	117977.8
109.10146	545914.4
110.06821	4744.8
110.10486	36301.7
111.04435	19975.2
111.08073	74303.6
111.11713	70713.1
112.08424	4907.7
112.12047	3288.8
113.05995	90083.4
113.09634	34824.1
115.03915	4582.7
115.07559	33514.6
117.05501	5258.0
117.07009	7963.8
119.08569	112400.8
119.09428	6125.1
120.08935	2721.1
121.065	26678.2
121.10134	259195.6
122.10474	18592.4
123.04449	3853.3
123.07138	6525.1
123.0806	165384.3
123.11698	365955.6
124.08404	7160.5
124.12042	20509.9
125.0598	21249.5
125.09617	86603.3
125.13226	13543.9
125.15742	2619.9
126.09991	2979.6
127.03905	3986.9
127.07535	55771.5
127.11178	51256.1
127.12041	4650.8
128.65573	2525.0
129.05496	9590.2
129.06963	3598.3
129.09105	46798.8
131.0856	21007.6
133.065	7039.8
133.10124	116365.7
134.10449	10785.6
135.08064	40574.7
135.11682	196681.9
136.11993	13947.1
137.05989	12360.7
137.09612	119355.1
137.13248	178368.1
138.09952	6433.2
138.13559	8396.9
139.03926	3722.8
139.0753	60214.1
139.11169	53390.3
139.14771	3857.8
141.05466	11343.8
141.09102	47148.6
141.12715	12138.4
142.09447	3511.1
143.07024	6342.7
143.08507	8310.1
143.10666	22210.1
145.10112	39249.1
147.08037	16929.8
147.11678	104082.1
148.12007	8635.3
149.09612	48043.1
149.13242	161263.0
150.13609	9157.4
151.07524	26161.1
151.11168	59472.2
151.12312	4109.5
151.14804	111351.4
151.1602	6328.9
152.11493	5813.4
152.15163	7394.2
153.05455	5358.4
153.09096	36787.3
153.12733	39188.7
153.16406	3455.9
154.09404	4363.5
155.07053	15504.4
155.0865	3322.6
155.10651	54890.3
155.14285	5238.5
157.08588	11299.0
157.10104	19428.9
157.12195	8389.9
157.31081	2396.1
159.06499	8763.0
159.07895	5388.7
159.10364	2399.4
159.11671	56934.2
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165.05499	2858.0
165.09097	38795.6
165.12737	70825.3
165.16365	45029.0
166.13069	2869.8
167.06992	7561.2
167.10652	37440.4
167.14297	29985.3
168.14627	3391.5
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169.12201	23298.3
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171.13766	10719.8
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173.09622	8067.0
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297.21982	36105.4
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315.19681	11600.5
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322.24548	5453.4
322.28085	6265.0
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323.25732	111353.5
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325.23724	6298.2
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332.22879	5858.6
332.26627	21741.6
333.20697	29575.3
333.242	412825.5
336.29697	11911.1
337.27237	17879.8
337.30972	73439.7
346.28122	12483.1
347.22186	6111.0
347.25696	34700.8
347.29413	139349.3
350.2395	4583.7
350.276	9900.4
351.21631	18641.8
351.25287	202081.2
364.29181	7453.6
364.33035	4078.1
365.23029	5368.2
365.26691	64384.4
365.30508	81280.4
369.22543	9711.4
369.26688	12012.0
383.23907	13148.5
383.28079	66649.0
400.21228	9968.2
400.25436	9434.5
400.34085	3497.1
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HB6
PEPMASS=400.305484
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -35.005; sirius atomic difference: -4C, -1H, 1N; buddy atomic difference: -4C, -1H, 1N); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HB6
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HB6
SCANS=1181
ADDUCT=[M+H]+
EXACTMASS=399.298183953485
FORMULA=N/A
SPLASH=splash10-0fdk-2922000000-0f1b246af00c63ca115b
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
76.84846	5353.1
77.03893	11976.9
79.05439	50262.1
81.07006	420702.0
81.07497	14403.3
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82.07335	16797.1
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83.08567	1081403.1
84.08897	378858.0
85.02345	5493.1
85.02853	21497.4
85.06496	130750.7
85.10121	27528.0
87.04414	34062.9
87.08064	21721.2
89.05977	708971.6
90.06284	8583.5
91.05412	55973.1
93.06398	9785.6
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94.0732	7368.9
95.04926	80803.4
95.08558	1073267.1
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97.06486	121600.8
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99.04416	123755.4
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100.08337	7236.2
101.05978	63700.8
101.09621	810471.5
102.09952	361558.3
103.05459	12624.2
105.0699	70646.7
107.08566	398752.1
107.09308	9435.8
108.08914	20975.2
109.06496	137524.3
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111.04405	52777.0
111.08055	137726.1
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112.12099	8437.0
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113.09623	114124.9
115.07557	70072.8
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117.05443	8917.9
117.06959	8106.7
119.04943	18838.9
119.08575	174340.8
120.0892	10169.8
121.06501	1135611.6
121.10136	458516.2
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126.0035	30857.5
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144.01402	91068.8
145.1011	52800.4
145.1221	8904.4
147.08064	112054.3
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148.12042	10168.2
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167.14372	61972.0
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170.08911	9382.9
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177.16399	323271.7
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199.07346	3203353.8
199.11082	19480.0
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199.16737	8020.5
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200.07684	1666277.1
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344.1904	8221.4
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382.30457	13883.1
383.2428	10344.9
383.27832	230674.6
400.25507	246784.2
400.30038	8924.9
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HB7
PEPMASS=400.308636
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -35.0019; sirius atomic difference: -4C, -1H, 1N; buddy atomic difference: -4C, -1H, 1N); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HB7
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HB7
SCANS=1182
ADDUCT=[M+H]+
EXACTMASS=399.301335782278
FORMULA=N/A
SPLASH=splash10-00kb-1934000000-2b88b8b581b3aeb961a3
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
77.03925	3952.3
79.05506	21036.4
80.20805	3635.5
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84.0894	5514.1
85.0292	4019.9
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85.10204	22448.5
86.10572	3864.1
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90.84841	3208.6
91.05511	28424.6
91.92434	3733.1
93.06528	2019.2
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95.04996	45656.5
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96.08952	7158.0
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97.06565	58761.9
97.10197	129039.7
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101.0603	27780.3
101.09689	3635.4
105.03444	5318.3
105.07069	46753.0
107.08624	159108.0
108.08957	4017.0
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109.06553	64246.0
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110.10537	7294.9
111.04474	64296.7
111.08114	87362.7
111.11749	183514.8
113.06042	88058.1
113.06837	4213.4
113.09689	29407.1
115.07609	47049.6
117.07082	7303.6
119.04969	3601.3
119.08617	106064.3
120.0817	4299.7
120.84692	3960.1
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121.1018	217222.0
122.10497	4123.3
123.04434	5154.4
123.08109	116269.1
123.11745	216066.7
124.12086	10144.6
125.06055	8940.5
125.09666	145209.8
125.13323	27461.1
127.07597	64298.6
127.11254	45318.8
129.09175	40553.4
131.08624	26605.0
133.10172	98983.0
134.08217	5426.2
134.10521	6612.4
135.08115	38353.0
135.11736	146330.9
136.12048	3468.6
137.06044	18612.8
137.0966	340316.4
137.13292	98237.0
138.10036	4064.1
139.07594	18982.3
139.11226	52525.3
141.09142	36807.6
141.12788	9805.3
143.07074	13119.5
143.08707	4257.2
143.10715	97526.7
145.10172	41574.2
146.06046	4604.8
147.08098	8207.4
147.11732	94945.5
148.07666	5340.0
149.09665	30521.3
149.13303	172149.5
151.07587	23129.9
151.10004	5931.6
151.11232	122251.6
151.12393	7615.7
151.14856	118136.0
153.09138	38288.2
153.12767	27627.0
155.07062	5242.4
155.10715	220153.9
157.08643	12747.3
157.10172	11405.8
157.12302	12948.9
159.08096	5904.3
159.11737	48504.1
161.09689	15326.8
161.13304	110755.8
163.07721	4013.2
163.11211	29220.4
163.14862	80025.2
165.09172	20703.2
165.1281	74636.3
165.16422	32246.8
167.10713	25043.2
167.14302	22937.6
167.17995	6478.7
169.08632	24433.8
169.12271	31297.1
169.15973	11064.8
171.10217	64114.3
171.11755	25631.2
171.13849	11633.8
173.09561	3815.0
173.119	2867.4
173.13315	62325.8
175.11314	22539.9
175.14877	91706.7
177.09152	12124.5
177.12834	68296.6
177.16452	63213.7
179.10811	19057.1
179.14362	118064.9
179.17929	5280.1
181.10199	3652.7
181.12262	25386.3
181.15897	18916.2
183.10182	10226.6
183.11971	4156.7
183.12231	5176.0
183.13824	36796.4
185.13368	16982.4
185.15388	12286.4
187.11301	3821.8
187.14838	32500.0
189.09209	9078.7
189.1283	17302.5
189.16435	71086.0
191.10756	5191.4
191.14374	38675.5
191.18013	97455.5
193.12297	21488.1
193.15941	118237.9
193.19589	28696.7
195.1022	6475.4
195.13861	39105.0
195.15414	4449.6
195.15976	4448.0
195.17456	27402.5
197.11792	6178.7
197.15411	50058.1
199.14908	16811.2
199.16862	6684.3
199.62756	4631.1
201.12999	6390.7
201.16438	58568.4
203.14471	11753.0
203.17993	69609.3
205.12325	4735.0
205.1597	30133.3
205.19579	17630.7
207.13823	20287.0
207.17459	43608.2
209.15408	44923.3
209.18945	8513.4
211.13393	15097.9
211.16916	27830.6
213.13838	7392.4
213.16452	8454.3
215.12743	4623.7
215.14542	7997.2
215.16521	14665.6
215.18221	6119.4
217.15964	24590.9
217.19551	13179.9
219.14101	7404.7
219.17516	113866.5
219.20935	7879.2
221.15553	27275.6
221.19075	70445.9
221.226	6566.4
223.17015	32149.0
223.20663	4195.7
225.14935	14208.5
225.18501	23962.5
227.12842	7693.9
227.18071	8671.9
229.14311	7158.3
229.19641	3787.0
231.17522	5421.7
231.21146	8827.9
233.15602	4704.1
233.18974	8812.0
233.22714	5615.5
235.16983	44819.2
235.20615	11886.7
237.18596	42265.7
239.16429	6655.7
239.20125	33931.5
241.19624	5875.4
243.15945	10896.5
243.21191	11765.4
245.19116	8710.9
245.22745	9933.2
247.16925	5700.2
247.2067	7499.9
249.18587	20659.4
251.20171	11498.7
253.18019	21759.3
253.22017	5268.5
255.19702	5181.5
257.17413	8318.9
258.27942	4103.9
259.16693	5077.8
259.20258	3984.9
259.24289	38402.1
261.22211	16806.7
263.20181	25058.0
265.18048	11659.5
265.21817	10720.3
267.19617	4195.1
269.12885	13807.4
271.24094	6088.2
273.18631	5118.0
273.25632	7259.8
277.25336	197677.8
279.23254	13665.3
283.24316	38091.9
287.20398	5682.4
287.23819	10087.1
289.21686	8829.7
289.2525	5109.7
291.19693	5789.4
291.23465	8090.8
291.26923	8923.0
293.22681	10915.3
295.26419	55335.7
296.29559	173456.6
297.29898	773941.7
301.25351	126324.3
303.27042	8110.9
305.21414	7191.4
305.24872	29829.5
307.19095	4385.2
307.22726	13003.2
307.263	8322.8
311.20087	4556.3
311.23788	71491.3
311.27261	3853.9
319.26398	454677.7
321.2782	8504.4
322.28262	4582.6
323.2244	7698.9
323.26001	11267.4
323.29407	6093.6
329.2486	395944.6
329.2832	23186.3
337.23859	9379.4
337.27438	188875.5
346.28021	19320.6
347.25912	827337.4
347.29398	44350.7
359.22095	4098.0
364.293	13243.2
365.26974	520020.0
365.30569	19379.8
383.2807	274702.7
383.33035	9201.0
400.2131	7550.3
400.26001	7141.2
400.31192	9029.7
400.35925	5927.4
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HB8
PEPMASS=400.305712
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -35.0048; sirius atomic difference: -4C, -1H, 1N; buddy atomic difference: -4C, -1H, 1N); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HB8
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HB8
SCANS=1183
ADDUCT=[M+H]+
EXACTMASS=399.298412036903
FORMULA=N/A
SPLASH=splash10-05ai-2923000000-70bdd5898d38987025b7
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
79.05437	16472.2
81.0701	68410.1
81.07401	1466.6
81.07498	2721.6
82.06535	6770.2
83.04948	5347.1
83.08117	2325.9
83.08575	30936.2
85.06495	50395.1
85.07005	2387.3
85.10113	4140.1
89.05982	4979.7
91.05447	4711.7
91.89242	3951.5
93.07	23058.7
95.04929	39399.2
95.08562	76474.9
96.081	4360.5
96.08868	3257.0
97.06495	24723.3
97.1013	21495.0
99.04404	6133.9
99.08038	18566.3
101.02344	3129.6
101.05984	15213.4
105.07018	12578.6
107.08567	39891.6
109.06503	39636.4
109.09382	4207.3
109.10139	101482.2
110.10485	6095.4
111.04427	3653.5
111.08062	34245.4
111.11703	17548.8
112.12035	2052.1
113.05996	20059.8
113.09612	19788.6
115.07544	7856.5
117.0702	3417.6
119.0859	24915.4
121.06506	11052.8
121.10143	65764.1
121.10813	1868.6
122.10474	3051.0
123.04423	2884.8
123.07174	2332.3
123.08064	43536.3
123.10783	3213.4
123.117	78255.6
124.08439	2944.0
124.11227	3284.8
124.12069	3881.2
125.05994	4414.6
125.09634	24259.4
125.13324	3061.8
127.07572	17571.8
127.11198	13209.4
129.05524	3969.9
129.09119	6713.1
131.08603	9975.8
133.06485	3198.1
133.08629	3988.0
133.10167	21719.9
134.10475	2451.5
135.0807	34178.7
135.11714	41045.5
136.12054	2470.9
137.06007	5026.1
137.09628	26567.4
137.13283	25923.6
138.12804	61175.0
139.07562	22200.7
139.11206	15666.7
140.07932	2617.4
141.09137	44454.1
141.12743	2669.8
143.08592	4437.1
143.10721	6694.3
145.10138	8887.0
147.08064	5319.5
147.11714	30100.5
149.09631	17207.9
149.13284	33618.3
150.1356	2934.2
151.07574	11230.6
151.11232	19114.4
151.14825	27785.6
153.05536	2438.8
153.09134	23132.0
153.12738	5754.8
155.07068	2509.3
155.10713	14530.3
157.10118	6822.6
157.12262	2141.8
158.11778	4837.7
159.07971	3116.6
159.11726	19110.7
161.09656	7606.5
161.13246	21803.5
163.11203	14422.4
163.14812	20328.5
165.09114	14418.1
165.12785	23838.7
165.16405	5448.6
167.07098	4049.5
167.10686	8470.6
167.1432	6370.5
169.08607	6251.1
169.10046	2102.4
169.12262	6508.7
171.10204	5079.6
171.11691	8602.3
173.09674	3074.3
173.13248	14646.9
175.07635	2663.4
175.1127	17849.4
175.14838	15217.3
177.09111	5257.4
177.12769	16023.9
177.16446	14460.7
179.10684	16631.8
179.14334	11746.7
181.08629	3922.7
181.12321	9558.1
181.15887	4275.3
183.10199	7784.1
183.11717	2221.9
183.13857	6111.1
185.11868	4781.7
185.13284	6438.5
187.1123	2994.0
187.13329	2851.0
187.14809	12145.6
189.12779	8735.4
189.16385	11730.0
191.10698	3887.2
191.1433	10117.9
191.17976	9179.9
193.1226	10592.2
193.15945	8693.3
193.19585	7855.0
195.10162	5152.7
195.13817	12067.0
195.17442	2820.5
197.1167	6189.3
197.13326	4997.2
197.15366	7363.4
199.07362	6992.2
199.14894	5270.1
199.16769	2357.6
201.12846	3945.9
201.16428	5558.0
203.10684	3661.9
203.14354	9423.3
203.17975	8218.7
205.12308	4122.1
205.15971	9527.8
205.19539	4164.8
207.10133	5562.7
207.13806	8790.5
207.1743	2753.7
209.11699	5576.7
209.15396	18902.0
209.19034	2525.9
211.13194	4409.3
211.16797	2219.1
213.1115	2419.6
215.1801	2591.5
217.12247	2938.3
217.15898	5395.7
217.19476	4402.0
219.13855	3215.7
219.17439	3145.8
219.20978	3744.8
221.1544	10391.5
221.19029	9451.6
223.13266	4606.4
223.16956	3871.2
225.11046	3045.0
225.1479	3204.5
227.14417	3579.5
227.17841	3527.4
229.1767	2750.1
229.19545	6454.0
231.21077	5808.3
233.15446	3043.4
233.18982	5036.8
235.16931	4824.7
237.14897	5546.5
237.18605	4152.1
239.20062	2534.4
241.16014	2363.7
245.2267	5627.4
247.20482	5867.7
249.18527	5803.9
249.22223	2298.0
251.16542	3142.0
251.20105	5057.7
259.16962	4765.2
259.2406	3448.8
263.203	3741.2
263.23709	8831.2
265.21625	7400.8
269.22662	6658.8
271.11902	2335.8
271.15353	8798.5
273.18475	7756.5
273.22046	4382.7
275.17047	2040.2
275.20081	9720.4
277.2193	3799.9
277.2525	5477.7
279.19705	4754.8
281.2471	22815.0
287.20602	3276.1
287.23712	23643.3
289.25284	7074.2
291.19882	3784.4
291.23044	12279.5
293.21295	3988.0
297.22067	7525.8
298.20139	30435.3
300.16748	2870.1
301.18057	4100.4
301.21506	2498.5
305.21347	4969.7
305.24747	56190.1
307.22696	5620.8
307.26343	25352.3
311.29517	34280.8
315.19757	3423.7
315.23184	55291.4
319.19327	4950.2
319.22595	6221.8
319.2626	14994.6
319.29984	8811.0
321.27777	3302.0
323.16461	3655.0
323.22397	2471.3
323.25815	37754.7
323.29504	10167.6
329.24799	4839.0
329.28531	6733.4
332.26688	5382.2
333.20874	6531.5
333.24249	144106.3
337.23822	3042.2
337.27396	5638.3
337.31165	2724.2
340.24655	8168.9
347.25983	11876.5
347.29507	17429.0
350.27676	4733.8
351.21567	7154.6
351.25345	52396.9
351.28973	1630.4
364.32968	3122.5
365.26779	15285.2
365.30536	36718.1
368.22583	2672.1
369.26437	19063.9
383.23492	4061.5
383.27972	25156.0
400.21207	2279.2
400.25906	17161.0
400.37994	9141.4
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HB9
PEPMASS=400.306039
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -35.0045; sirius atomic difference: -8C, -3H, 2F, 3N, -1O; buddy atomic difference: -4C, -1H, 1N); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HB9
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HB9
SCANS=1184
ADDUCT=[M+H]+
EXACTMASS=399.298738946648
FORMULA=N/A
SPLASH=splash10-01qa-2945000000-e256e580167ed195227a
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
79.05454	7550.0
81.03374	2381.8
81.0657	3363.0
81.07008	38466.1
83.04922	3998.8
83.08572	17774.7
85.0649	8440.4
85.10174	1664.6
88.07578	6920.3
91.05453	10064.4
93.07011	22999.3
94.07356	1953.5
95.04919	15527.6
95.07959	2791.3
95.08562	51411.4
97.06503	12921.3
97.1013	11471.0
99.0439	3987.8
99.08039	7156.6
101.05943	2262.3
105.06993	8073.4
107.04883	1947.1
107.08566	21151.0
109.06497	8178.9
109.1013	39077.8
111.04424	6340.6
111.08048	9763.0
111.11689	2298.4
113.05959	5989.9
113.09636	4667.9
114.09213	1816.5
115.03899	3486.8
117.06996	2925.0
119.08543	17247.0
121.06493	5594.5
121.10138	28880.7
123.08046	12888.0
123.11684	23030.0
125.09613	7329.7
127.07555	6190.5
127.11188	4389.9
129.05527	2032.9
129.06998	2723.0
131.08559	8010.1
133.10141	19962.2
135.08054	4679.2
135.11671	26313.6
137.05974	4572.2
137.09622	8279.5
137.13231	11075.7
139.07562	6687.9
139.11159	5638.1
141.09111	4275.2
141.12747	2642.4
143.08565	2749.3
145.10162	10718.1
147.08044	6811.2
147.11681	13946.3
149.09637	8014.8
149.13275	30432.3
151.07623	2501.6
151.11172	6234.8
151.14815	4300.4
153.09093	5566.3
153.1273	6634.6
155.10689	7961.2
157.10152	3404.7
157.12238	4119.4
159.11699	10401.4
161.09633	3611.6
161.13254	24889.6
163.11177	5009.0
163.14815	11344.3
165.09122	3265.7
165.12732	8808.3
165.16391	1930.4
166.15929	21943.5
167.10631	2732.9
167.14296	9618.1
169.08681	3995.5
169.12267	3093.1
171.11658	4441.4
172.13306	2879.5
173.11772	3002.3
173.1333	4548.8
175.14816	13219.4
177.09201	2144.9
177.12746	7138.1
177.16316	3486.1
179.1075	1913.0
179.14314	25836.3
180.17577	2290.6
181.12239	4024.3
181.15787	2234.3
183.13852	3446.8
184.1694	5077.1
185.13298	2952.9
187.14882	4347.4
189.12767	4109.1
189.16356	5165.6
191.10638	3090.7
191.14268	2028.3
193.12312	3220.8
193.15863	6814.6
194.15373	12769.9
195.13789	5557.1
196.16971	11617.3
197.15373	2958.1
198.18585	9233.9
199.14861	3419.9
200.16541	4127.4
201.14806	3029.0
201.16455	3451.9
203.1433	2782.8
203.17914	3020.3
205.12267	2707.8
205.15907	3334.0
207.1378	7997.1
207.17482	4455.1
208.17044	2989.7
209.11612	1906.1
209.15341	6136.7
212.14392	4465.4
212.16472	125424.2
215.16365	4915.9
217.1951	2666.7
219.13779	2455.7
221.15416	6157.6
221.19247	2440.0
223.16907	3627.2
224.1647	16620.7
225.14799	3180.8
225.18535	2461.1
226.18044	18744.6
228.19618	3975.7
231.15762	2774.5
233.18997	2743.3
235.16969	3849.5
236.16194	2594.3
237.14894	3948.1
237.18376	2449.7
242.17467	4164.6
243.15924	4502.4
247.20476	1915.1
249.1879	2419.7
251.16377	2564.6
251.19897	2066.6
253.10606	2221.4
263.20062	8676.1
273.18631	4398.5
277.18494	1920.9
277.21616	7951.2
283.26389	32760.7
287.23672	7472.0
289.21539	2563.6
289.24911	2226.9
291.19476	3477.0
291.23108	3490.6
295.22659	8405.4
297.22287	4114.5
297.29834	9781.9
301.21817	2817.4
301.25162	6006.3
305.21115	8941.1
305.24808	14332.6
309.24271	3920.8
309.27979	3762.9
312.8364	2585.6
315.19064	12449.4
315.23193	26161.4
319.2261	7143.2
319.26355	32414.4
323.22116	5185.9
329.2478	15082.5
329.2861	4431.7
333.24271	101644.2
337.23651	4694.5
337.27414	7405.0
347.25827	73877.3
347.29541	8737.4
351.25269	10443.5
364.28458	18281.3
365.22485	2937.3
365.26813	40903.7
365.30634	4099.5
386.3114	2007.3
400.20099	2096.2
400.25488	6853.9
400.29739	2297.2
400.34116	7223.0
400.3815	7707.6
423.14615	1947.5
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HBA
PEPMASS=400.306607
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=43.3333
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -35.0039; sirius atomic difference: -4C, -1H, 1N); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HBA
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HBA
SCANS=1185
ADDUCT=[M+H]+
EXACTMASS=399.299306582053
FORMULA=N/A
SPLASH=splash10-0a4s-2911000000-2b2323f68b86eacfbd31
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
55.05507	5971.3
57.03439	2558.5
57.07057	7764.4
59.60965	1811.6
60.26761	1353.6
66.73339	1452.5
67.05489	8024.7
68.29204	1415.5
69.03412	1928.3
69.0706	23307.4
71.0497	2880.7
71.08608	6502.0
74.09713	1849.7
79.05488	5257.9
81.07044	14057.0
83.04982	2096.8
83.0861	17843.7
85.02898	4313.9
85.06527	6572.7
85.10182	4598.4
91.05479	6460.0
92.58222	5479.6
93.07047	14309.7
95.04949	3165.8
95.08608	39553.4
97.0653	6726.0
97.10165	9812.7
99.04459	4826.5
99.08074	5630.6
101.06003	3448.3
105.0704	9264.2
107.08583	25250.1
107.09283	2623.7
109.06506	8394.2
109.09013	1926.9
109.10149	95367.0
109.10921	3123.0
111.04456	10619.4
111.08099	12792.3
111.11722	18105.6
113.05987	9842.7
113.09674	3247.3
115.07547	6737.1
119.08591	15461.8
121.06519	1928.6
121.10134	29229.4
123.08049	13378.5
123.11691	28553.4
125.09628	22079.3
125.13264	5566.1
127.0754	7668.9
127.11219	4366.8
129.09099	4866.6
131.08568	3550.6
133.10112	11954.5
135.08028	8099.3
135.11676	26167.5
137.09604	65343.7
137.13251	9715.3
139.07497	2118.8
139.11176	9636.5
141.09074	3674.9
143.10678	14782.4
145.10133	4426.4
147.11703	11426.8
149.09625	4720.4
149.13252	25453.6
151.07527	3306.6
151.11165	16083.9
151.14787	16937.2
153.091	9206.8
153.12729	3002.4
155.10661	33567.4
157.08772	1699.3
157.10126	2347.8
159.11668	8741.8
161.13232	13502.0
163.11098	4766.6
163.14807	9852.0
164.054	1593.4
165.12718	9064.2
165.16374	4267.6
167.10713	2081.2
167.14278	6243.2
169.08595	3172.9
171.10132	7986.6
171.1156	3190.2
173.13232	7010.7
175.1113	4140.1
175.14804	8662.6
177.1272	8122.9
177.16365	9027.8
179.10771	1741.5
179.14287	19240.0
181.15871	3493.1
183.13799	2958.1
184.13292	7574.1
185.13283	2255.1
187.14848	3930.8
189.12727	3390.2
189.16367	7934.9
191.14334	2978.8
191.1795	14050.0
193.15872	15114.6
193.19522	4213.7
195.13779	3849.8
195.174	2563.7
198.14969	3878.6
201.16347	7900.4
203.1799	8686.5
205.15875	2806.2
207.17439	5771.1
209.15305	5524.6
209.18983	1868.3
211.16914	2060.0
217.15897	3600.1
217.19562	2062.4
219.17393	15929.5
221.18945	9889.8
223.16873	3611.4
235.16893	5292.4
249.18475	2463.4
261.22061	4609.0
277.25241	17999.2
283.2648	3600.1
301.25171	11845.7
311.23624	7362.2
319.22803	3673.9
319.2627	36075.8
329.24719	37344.0
329.28528	3720.1
337.27335	10798.1
346.66104	2143.7
347.25775	44104.6
347.29694	2412.5
365.26855	11760.8
383.27756	3886.8
400.2999	6762.6
400.35626	4700.6
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HBB
PEPMASS=400.341479
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=31.6667
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -34.969; sirius atomic difference: -3C, 3H, 1N, -1O; buddy atomic difference: -3C, 3H, 1N, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HBB
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HBB
SCANS=1186
ADDUCT=[M+H]+
EXACTMASS=399.334179240094
FORMULA=N/A
SPLASH=splash10-00xs-4903000000-1b3e7a2323a167a14edf
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive HF
IONIZATION=ESI
CHROMATOGRAPHY=LC
53.35963	1439.0
55.05428	9006.9
57.06987	5109.0
65.53724	1499.1
67.05403	5495.8
69.06976	26446.3
69.84295	1458.7
71.08547	2570.9
72.08027	2531.2
73.06457	1412.7
79.05392	2863.6
81.06985	10444.9
83.08549	17267.5
85.02814	2344.4
85.06463	4728.1
93.06961	4971.6
95.08539	23318.8
97.06462	7292.2
97.10099	7873.8
99.04369	5944.2
99.08015	3666.4
99.61797	1515.0
101.05937	4036.8
105.06971	2194.8
107.07691	1352.5
107.08519	6564.4
109.06429	6648.3
109.09316	2596.4
109.10101	31974.1
111.04372	3290.3
111.07996	6555.6
111.11652	4580.3
113.05923	14209.9
115.07491	2528.4
119.08505	4509.4
121.10087	11651.3
123.08019	51402.5
123.11661	17442.4
125.09603	5263.7
125.13222	4603.1
127.07436	2094.4
127.11156	1879.8
133.10065	4010.2
135.08023	3514.9
135.11633	5351.6
137.05867	2221.4
137.0954	10079.5
137.13176	10851.7
139.0752	2856.0
139.11084	3131.8
141.0905	4066.5
147.11652	4241.6
149.09578	1842.1
149.13202	6340.8
151.11124	3645.0
151.14867	7671.0
152.89709	1435.9
155.07014	1872.2
155.10625	6138.4
159.11661	2344.0
161.13229	3124.5
163.14827	2264.1
165.12717	3074.9
165.16315	1776.9
167.14255	1884.1
169.08604	1900.0
169.12248	1578.3
175.1474	2833.3
177.09006	1983.6
177.1636	2207.3
183.13708	1789.0
189.16249	2881.3
191.17877	2691.2
197.07974	2674.3
215.54773	2863.3
215.56592	1744.1
217.19475	2670.7
235.20493	4030.0
237.95038	1662.3
281.24573	2962.7
300.97379	1853.9
319.29825	2879.7
323.29221	2314.9
325.27237	4596.9
329.28293	3171.9
337.26974	2091.6
337.30939	5051.0
347.29395	53088.1
365.30545	39535.7
366.30716	2095.8
383.32098	9964.0
400.19473	3234.8
400.34265	6963.7
401.15662	3062.3
401.21719	1740.4
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HBC
PEPMASS=400.3416
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -34.9689; buddy atomic difference: -3C, 3H, 1N, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HBC
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HBC
SCANS=1187
ADDUCT=[M+H]+
EXACTMASS=399.3343
FORMULA=N/A
SPLASH=splash10-0kgt-4924000000-44b92a8fc41cbe64f7f5
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
75.98837	1598.6
79.05489	16571.9
81.07047	110706.3
81.44457	1714.7
82.0741	2914.4
83.05005	6826.4
83.08611	50129.8
85.02895	125492.2
85.0653	19861.9
85.10179	19048.9
91.05466	10668.7
93.07037	31861.1
93.07558	2493.2
95.04983	4120.5
95.086	150827.7
96.08955	4204.1
97.06512	12240.6
97.10161	48299.0
98.06866	2578.9
98.10497	2246.0
99.04477	7942.8
99.08063	12561.6
101.06045	4349.8
105.0702	18185.7
107.04998	2555.1
107.08589	42291.3
107.09255	2744.7
108.08943	2937.6
109.06543	4876.1
109.10153	120892.4
110.10515	4483.2
111.04488	5559.2
111.08057	16977.8
111.11712	20201.2
111.12298	2004.1
113.06032	3173.7
113.0964	12024.2
114.14781	2042.7
115.03944	2628.7
115.07631	3844.0
117.05512	13279.5
117.07021	2517.1
118.05871	6545.4
119.05974	3664.8
119.08561	18323.9
121.06491	3772.9
121.10139	61537.4
122.1049	2718.5
123.08088	12500.3
123.11703	85737.7
125.06068	5526.4
125.09634	15963.6
125.13334	7265.0
127.07611	6619.8
127.11234	7978.0
129.0918	5442.0
130.04993	2409.0
131.08612	5922.3
133.06508	4633.8
133.10135	33977.8
133.11079	2581.9
135.08128	7368.6
135.11684	60170.7
136.12071	2287.7
136.63155	1908.1
137.06053	3092.6
137.09631	14335.5
137.13246	48103.3
138.13556	2351.4
139.07555	5362.3
139.11163	16750.3
139.12033	2052.1
139.14839	2584.0
141.09131	8237.6
141.12717	9283.4
143.08566	3678.2
143.1069	3891.5
144.10207	3879.0
145.10107	10830.9
147.08109	4822.5
147.11679	24344.2
149.0968	6639.2
149.1324	44333.2
151.07512	2349.1
151.11182	10188.6
151.14819	32781.1
151.15964	2442.1
153.09193	5976.6
153.12791	8147.1
155.10724	6639.9
155.14372	9199.5
157.10115	3840.7
157.12297	2920.2
159.11693	9441.6
160.12173	2718.4
161.09637	4592.1
161.13243	26683.1
162.13643	2695.4
163.11215	6478.2
163.14804	30463.0
163.15944	2364.2
164.1516	3181.6
165.09146	3316.1
165.12744	14259.5
165.16386	18935.2
167.1077	6488.8
167.14397	6915.3
169.08688	2717.9
169.12309	7954.6
169.15863	9362.1
171.1163	3827.1
171.1382	4772.2
173.11967	2689.7
173.13251	9835.8
175.01544	19630.2
175.11243	2367.3
175.14809	24158.3
177.09299	2247.0
177.1273	5344.1
177.16383	22018.9
179.10741	6285.8
179.1429	11209.9
179.18015	7578.7
181.12335	6483.9
181.1588	4294.0
183.10156	2441.9
183.13914	6042.1
183.17599	7171.8
185.13309	3874.2
187.13275	4878.6
187.14867	4830.9
189.11256	2517.8
189.12767	3358.3
189.16426	18722.9
191.17955	20374.0
193.12314	7658.6
193.15862	12420.2
193.19576	4706.5
194.44382	2573.9
195.13867	5214.5
195.1748	2810.3
197.11723	3072.5
197.1545	8859.9
197.19038	2160.3
199.14874	2892.6
201.14851	4975.5
201.16508	5467.2
203.12747	2485.0
203.14442	3844.2
203.17976	17888.5
205.15877	3650.8
205.1947	11245.3
207.1387	5360.3
207.17531	9087.1
209.15465	4641.1
209.18991	4482.3
211.16988	3587.6
215.16426	5888.4
215.18224	3822.1
217.19682	8408.0
219.17514	5017.0
219.21086	3582.3
221.15434	5741.8
221.19057	5337.7
223.17006	7277.7
223.20793	2681.9
225.14789	2523.8
225.18532	4016.0
229.17976	4809.2
231.1378	2915.1
231.21196	7387.4
233.19131	3405.6
233.22752	2763.9
235.17052	6802.3
235.20625	4509.5
237.18639	6299.9
237.22165	3836.8
239.20078	4064.2
239.23744	4089.3
243.19659	7616.0
245.22725	5964.9
247.24243	2882.0
249.18581	7735.6
249.22287	6314.9
251.20107	4737.1
251.23769	2339.5
253.21831	3393.8
255.21136	2654.2
256.12662	4041.8
257.12903	3512.5
257.21161	3167.2
259.16971	3200.1
259.24304	4105.7
260.17346	4076.0
261.22266	3463.1
263.20319	4923.4
263.23709	3863.6
267.2334	8405.5
273.22205	2369.6
277.21719	6807.4
277.25064	4452.4
279.23355	5228.0
281.21362	2681.1
281.24753	4493.6
286.61691	2028.5
287.24042	5257.1
287.27271	45534.8
287.30215	2978.8
289.28946	3390.9
291.23279	8083.1
291.26642	2729.8
293.24878	5246.3
295.26498	7922.7
297.25928	5403.4
301.1572	6384.8
301.18576	3559.1
301.21729	7028.5
301.28854	13403.6
305.24875	16285.8
305.28494	80703.2
305.31763	4404.7
307.26706	2880.9
307.30121	7658.5
309.27921	6100.8
311.29706	2597.7
315.23474	4382.9
315.26834	25954.9
319.22723	16677.5
319.26202	3824.5
319.29834	29584.1
321.27829	2862.9
322.28195	5482.7
323.2594	7169.1
323.2955	16439.5
329.28571	5351.0
332.26755	8241.4
333.2421	9068.9
333.27832	87252.7
337.23685	2822.3
337.27441	3940.4
337.31143	16115.6
341.27023	7882.1
347.25107	4626.2
347.29425	91377.3
350.27765	14160.9
350.31598	2859.7
351.25226	5678.3
351.28925	122617.1
359.21902	6547.0
364.32889	3684.1
365.26392	2597.2
365.30469	36451.7
365.34372	2933.0
383.23669	7175.6
383.31467	15130.3
400.30377	17824.1
400.35175	49401.3
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HBD
PEPMASS=400.341985
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=36.6667
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -34.9685; sirius atomic difference: -2C, -1H, 1B, 2N, -3O; buddy atomic difference: -3C, 3H, 1N, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HBD
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HBD
SCANS=1188
ADDUCT=[M+H]+
EXACTMASS=399.33468507201
FORMULA=N/A
SPLASH=splash10-001j-2209000000-43b947ec9555ac00c697
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
55.05513	3614.6
67.05494	4671.0
69.07066	3921.5
72.00536	1563.4
79.05488	4661.4
81.07059	9380.7
83.08615	5889.6
91.05497	1944.5
91.20913	1459.5
92.57737	1305.8
92.58357	7774.6
93.07024	7883.5
95.08627	9271.6
97.06538	2706.6
97.10173	7542.8
107.08591	5205.4
109.10146	6366.5
111.11759	3067.7
119.08575	1972.2
119.66866	1710.4
121.1014	11941.0
123.11711	3393.4
133.10112	3734.5
135.1169	10721.3
137.13283	2199.1
142.57721	1629.8
147.11656	2152.4
149.13292	5334.9
161.13246	2191.4
163.14796	2072.5
168.88167	1608.0
175.14891	1947.8
189.16469	2105.5
218.63362	1981.0
263.23724	2572.7
301.2886	4281.7
311.2735	2198.2
319.29993	6613.6
320.6839	1671.5
329.28253	9059.0
330.28552	3156.6
347.25055	2784.9
347.29404	66830.0
348.29816	12365.3
365.30402	8237.1
383.31546	92273.2
384.31845	20883.5
400.33017	8709.1
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HBE
PEPMASS=400.341736
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -34.9688; sirius atomic difference: -3C, 3H, 1N, -1O; buddy atomic difference: -3C, 3H, 1N, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HBE
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HBE
SCANS=1189
ADDUCT=[M+H]+
EXACTMASS=399.334435839844
FORMULA=N/A
SPLASH=splash10-0znj-2903000000-6491cf027aa5e45b0511
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
76.21854	1622.4
79.05476	2221.5
81.07005	26165.7
82.36244	1694.2
83.08581	18114.4
85.06481	8870.3
85.10124	1789.1
91.05412	2738.1
93.06987	9357.8
95.07945	2288.4
95.08559	61955.3
95.09135	3777.4
96.08896	2214.3
97.06488	9967.2
97.10145	14582.5
99.04384	3713.7
99.08063	8461.7
101.05984	3467.7
105.07024	2616.2
107.08569	20519.2
109.06473	4664.5
109.10133	81907.8
110.10481	4209.8
111.04426	2801.8
111.08045	9241.9
111.11709	10449.5
113.05968	8468.6
113.09632	4041.4
115.07538	3998.6
117.05444	1989.7
119.08561	6592.7
121.06461	3575.9
121.10139	26486.7
122.1048	2052.5
123.08078	13508.2
123.11704	53145.0
124.12124	3720.7
125.06033	3595.1
125.09635	9817.6
125.13297	2191.2
127.07556	6453.4
127.11205	5768.2
129.09106	2649.0
131.08652	2067.9
133.10153	8880.5
135.08076	5209.2
135.11728	23831.3
137.06038	2107.7
137.09619	7255.7
137.13287	25140.6
138.13654	3226.6
139.07567	8850.0
139.112	4850.3
141.09119	6483.4
143.10666	2032.8
147.11757	8417.6
149.09717	1973.4
149.13284	22943.2
150.13586	2518.7
151.07504	1877.2
151.11211	8345.5
151.14838	20634.4
151.3999	1898.6
152.15234	1808.5
153.09114	6005.9
153.12785	2623.5
155.10629	3948.2
157.08612	1783.8
157.10095	2067.2
159.11667	6319.4
161.09544	2753.5
161.13249	6917.0
163.11179	4361.8
163.1483	14745.4
164.15129	2757.5
165.09126	4057.5
165.12749	5388.9
165.16399	6103.3
167.1066	4385.2
167.14334	3600.1
169.12256	7556.5
173.13268	3931.9
175.11179	1998.8
175.1483	7664.5
177.1272	3108.3
177.16441	12114.3
179.10622	3753.4
179.14299	4079.8
179.18027	3141.4
181.12289	4854.6
181.15874	2967.4
182.67462	1796.6
187.14751	3936.3
189.16435	6959.6
191.14365	3322.0
191.17946	20243.8
193.12294	2698.0
193.15924	4290.0
195.13908	2236.0
203.17952	2436.6
205.15846	3608.9
205.19565	3433.6
207.13843	3541.9
207.17667	1946.3
209.15428	9249.3
209.19025	2958.6
217.15996	1955.9
219.21007	1839.6
221.15369	4837.3
223.16876	4574.8
237.18501	3657.6
245.22737	3069.0
273.22113	2708.6
277.21658	2592.4
291.23251	7753.3
291.27133	2156.5
297.25998	3902.0
301.2164	8235.9
301.24765	2122.4
305.24875	5153.4
305.28387	10173.8
308.2648	2206.7
309.24106	2102.5
315.23337	3968.6
315.26846	8144.4
317.39951	2922.6
317.43109	2653.0
319.2262	4369.5
319.26294	7166.6
319.29794	2821.8
323.29315	12091.3
329.28558	2021.9
333.2417	7144.1
333.27899	34418.5
337.2356	4046.9
337.31027	3472.3
347.25671	3245.1
347.2948	7363.8
351.24683	4380.5
351.28946	93020.2
365.26639	3440.1
365.30615	4215.2
383.31726	4070.7
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HBF
PEPMASS=400.342043
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=31.6667
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -34.9685; buddy atomic difference: -3C, 3H, 1N, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HBF
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HBF
SCANS=1190
ADDUCT=[M+H]+
EXACTMASS=399.334742848624
FORMULA=N/A
SPLASH=splash10-06dj-5903000000-7e75fa99f2916c95393e
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive HF
IONIZATION=ESI
CHROMATOGRAPHY=LC
54.75878	1465.1
55.05446	4231.9
57.03362	2084.8
57.06993	3718.8
62.79734	1461.9
66.65876	1751.2
67.05424	5056.7
69.06976	13846.8
71.08547	3208.8
72.08082	6355.0
79.05415	1945.1
81.06976	12104.2
83.08542	9125.4
85.02823	2432.4
85.0649	5407.6
90.79353	1450.8
93.07001	2977.1
95.04947	2109.1
95.08533	18021.7
97.06467	10820.2
97.1013	4529.1
99.04398	6316.4
99.08041	3466.6
100.11234	1765.5
101.0598	4243.7
105.06914	1792.9
107.08553	6614.5
109.06487	6576.0
109.10107	24305.3
110.10426	1534.9
111.04416	4209.1
111.08025	5687.6
111.11694	4008.6
113.05972	6144.7
115.07523	3451.2
119.0853	3051.6
121.10098	8109.2
123.08008	16599.2
123.11665	13505.2
125.09622	4000.0
127.11193	3562.6
131.95207	1412.0
133.10126	2162.4
135.07986	1683.5
135.11685	5339.4
137.09569	7446.3
137.132	10394.5
139.07527	3341.8
139.11206	2842.3
141.091	3459.5
147.11728	3187.1
149.09666	1555.1
149.13266	4372.1
151.07542	2473.8
151.14818	6671.2
153.09135	1961.4
155.10658	2625.8
159.11717	1800.3
161.13345	1614.2
163.14821	1832.6
165.12726	1757.9
169.08653	1785.6
175.14725	2134.1
177.16422	4260.9
184.07289	2114.4
191.17955	3044.1
195.10071	2197.0
197.11649	1677.2
217.29622	3483.2
283.24829	1624.3
300.98712	2742.1
319.30124	3710.7
323.29416	1561.0
329.28506	1956.8
337.31116	8472.7
347.29388	12563.9
354.3403	1659.0
365.306	28659.7
383.31897	9694.6
400.19431	3946.8
400.25485	2421.9
400.32684	8440.9
401.1564	2767.5
401.21585	2171.5
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HBG
PEPMASS=400.34209
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -34.9684; sirius atomic difference: -3C, 3H, 1N, -1O; buddy atomic difference: -3C, 3H, 1N, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HBG
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HBG
SCANS=1191
ADDUCT=[M+H]+
EXACTMASS=399.334790258038
FORMULA=N/A
SPLASH=splash10-0fka-1913200000-d724db009cc377d7f40d
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
81.07005	7096.7
83.08566	11315.2
85.06499	4074.5
91.05437	1805.4
93.06966	2025.6
95.08547	17408.0
97.06511	2658.0
97.10126	5429.6
99.08031	3057.0
107.08572	2824.3
109.10117	29424.8
111.08038	1871.8
111.11689	5741.1
113.05957	4998.8
119.0492	5356.8
119.08582	2825.6
121.06502	3006.7
121.10113	7106.9
123.08038	66003.5
123.11671	19580.1
123.38739	1743.5
125.09609	3923.6
127.11171	4380.9
133.10109	3570.0
135.11668	5818.9
137.09579	4541.3
137.13242	15089.0
139.11087	1956.8
141.09116	2134.2
147.11703	5947.5
149.13222	10051.7
151.14783	9860.0
153.12764	1698.1
155.10667	2823.1
161.13206	2281.2
163.14876	4906.7
165.12721	3000.9
168.98178	5324.5
169.98643	3534.3
174.31717	1678.3
177.1637	3118.0
181.15984	2014.4
182.99725	3841.4
184.00087	2311.5
189.16373	2937.4
191.1792	3948.9
199.07254	3465.2
199.61382	1980.9
205.19476	2854.4
238.0172	6179.3
239.01817	15029.8
271.1525	3032.6
289.25064	3956.6
297.29788	1675.6
311.29526	4745.4
319.29959	2529.2
323.2937	2384.7
323.70276	1942.1
329.28278	8011.1
337.31055	7774.3
347.25241	3106.2
347.29425	47517.0
358.31125	3425.8
365.30515	18901.4
372.22986	4156.0
400.22168	16196.3
400.30212	37975.5
400.39224	6956.0
414.29367	2087.1
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HBH
PEPMASS=400.342009
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -34.9685; sirius atomic difference: -3C, 3H, 1N, -1O; buddy atomic difference: -3C, 3H, 1N, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HBH
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HBH
SCANS=1192
ADDUCT=[M+H]+
EXACTMASS=399.334709014096
FORMULA=N/A
SPLASH=splash10-0aca-2912000000-b81178d4a33c51415480
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
77.03857	6166.6
79.05437	53082.7
79.29501	2413.3
80.62845	2559.4
81.07003	427991.3
82.07333	7594.2
83.04939	29142.3
83.08566	290077.0
83.13982	2520.5
84.08901	10263.8
85.02831	16968.7
85.06489	117661.0
85.10126	20531.1
85.20871	2336.0
87.08051	25612.9
89.05977	12630.9
90.96332	2704.8
91.05412	29597.2
91.0591	3879.0
93.06996	143189.1
94.07313	7575.7
95.04927	55415.5
95.08556	916331.6
95.85644	2876.3
96.08887	30011.2
97.0287	3262.7
97.0583	3883.6
97.06483	137618.6
97.10123	221023.8
98.06786	3188.2
98.10451	6933.8
98.98409	4254.2
99.04406	150436.6
99.08047	91332.6
100.0838	3399.9
101.05983	63404.4
101.09621	15675.6
103.03896	16246.3
105.06998	82862.6
107.04923	4444.3
107.08561	374173.5
108.08892	10557.8
109.06492	459707.1
109.1013	1117683.9
110.06827	5470.1
110.10457	52268.9
111.0443	22956.6
111.08054	155333.6
111.11689	134374.7
111.1245	6929.0
112.00105	2781.0
112.08386	4431.2
112.12076	4062.7
113.05978	305835.7
113.09616	87458.9
114.09977	2932.6
115.03892	4375.2
115.05342	3227.0
115.06799	3713.0
115.07552	49441.4
115.11203	5031.2
117.05563	3095.2
117.06973	7233.2
119.08572	186475.8
120.08942	6950.2
120.62301	2576.2
121.06503	35880.3
121.10133	426636.3
122.10443	18763.7
123.04458	5744.1
123.08061	365242.4
123.11695	780670.8
124.08391	14222.9
124.1205	32569.0
125.06001	38487.5
125.09631	144480.5
125.13266	44853.0
126.09963	4042.4
127.07558	76410.7
127.11194	112279.5
128.07887	3761.7
128.11528	5097.3
129.0545	3264.8
129.09129	50095.4
131.07062	6767.0
131.0856	24070.9
133.06508	6167.6
133.08556	7902.6
133.10144	189273.8
134.10501	9490.7
135.08063	49361.6
135.11703	393492.3
135.99995	3302.2
136.12038	12981.2
137.06041	21191.3
137.09648	162504.4
137.13275	430327.7
138.09961	9336.9
138.13596	14631.2
139.04004	3565.9
139.07565	138870.6
139.08633	6977.7
139.11195	95361.7
139.14857	8795.8
140.07901	4625.9
140.1153	5286.9
141.05478	30135.2
141.09126	89084.2
141.12766	30560.9
142.09459	4581.7
143.01086	3846.8
143.07053	8007.4
143.08575	11465.4
143.10692	33490.3
145.10144	52077.0
146.10486	3198.7
147.08058	16750.0
147.11699	164949.2
148.12059	7931.8
149.09636	82857.8
149.13266	332164.2
150.13557	15608.0
151.0757	34916.2
151.10019	6640.6
151.11198	102302.4
151.14827	253937.5
152.11476	4527.6
152.15154	14016.6
153.05519	6162.8
153.09135	49113.7
153.12764	66712.8
153.1647	3351.1
154.13052	3639.5
155.07065	24039.0
155.10675	88043.1
155.14261	15129.3
156.11017	4780.7
157.08798	17626.1
157.10042	18403.5
157.12215	15251.5
159.06511	18800.4
159.07887	5579.6
159.10306	3712.1
159.11688	69567.1
160.12061	6950.3
161.05959	4812.4
161.09636	23728.3
161.1188	4674.6
161.13255	141368.4
163.07503	17941.5
163.11179	64621.1
163.14819	211908.9
164.11533	3219.8
164.1519	12470.5
165.09114	58316.3
165.12762	127611.6
165.16397	79841.4
166.09518	3180.1
167.07072	6574.8
167.10664	52002.3
167.14326	48854.3
169.08646	28803.2
169.10051	5244.2
169.12224	41653.5
169.15868	8559.2
171.10156	17560.6
171.11679	19512.9
171.1386	14971.3
171.81891	2955.7
173.08115	21481.5
173.09535	6467.2
173.11911	3380.9
173.13269	75402.9
173.14784	3942.2
174.13634	5299.8
175.112	41480.0
175.1483	135056.7
176.15157	7808.9
177.09137	5390.4
177.11279	5585.0
177.12798	49479.4
177.16396	249707.6
178.16725	8789.0
179.10712	45229.9
179.14339	70568.2
179.17949	131702.9
181.08589	11232.5
181.12242	54186.1
181.15839	22394.3
182.1264	4030.3
183.10252	14493.7
183.11855	4453.8
183.1382	56256.4
183.17444	6089.3
185.09579	2884.5
185.118	6988.2
185.13278	22142.4
185.15335	14412.4
187.11255	6161.6
187.13297	3196.1
187.14841	51150.8
189.09151	3777.1
189.12773	38564.4
189.16403	124854.0
190.16747	4330.7
191.10695	12053.4
191.14362	38277.8
191.17969	139539.6
192.18318	5556.0
193.12265	30803.9
193.14227	5109.5
193.15906	50788.0
193.19553	37747.7
195.10138	6577.2
195.13829	52308.7
195.17487	21244.8
197.11714	18858.9
197.13293	8170.4
197.15263	21102.5
197.17307	4303.1
197.19011	29453.4
199.07355	23370.0
199.13159	4399.7
199.14847	22657.4
199.16869	8138.5
200.07669	8441.5
201.11131	4404.5
201.12787	7903.1
201.14932	6339.2
201.1647	31920.0
203.10629	4371.5
203.14346	23259.7
203.17982	62395.1
204.18259	5260.3
205.12222	10990.7
205.15913	38509.1
205.19514	57543.1
207.10149	6803.6
207.13821	66141.5
207.17461	58492.1
207.20988	15445.2
209.11722	7612.4
209.15375	36749.8
209.18999	33199.6
211.13258	9276.3
211.15105	5312.1
211.16812	13795.0
211.20564	6799.7
213.12895	4001.4
213.16408	14056.8
213.18494	22131.7
215.14281	9105.0
215.16318	6291.7
215.18073	24496.3
217.12285	3255.5
217.15968	16964.0
217.19472	44226.4
219.13844	7963.6
219.17514	31157.4
219.2106	25381.8
220.1774	3433.8
221.15448	30316.3
221.18979	42132.4
222.19438	3763.0
223.1317	6283.7
223.14948	3031.2
223.16905	45135.3
223.2056	10607.4
225.14781	29650.5
225.18457	27885.5
225.22054	3607.0
227.14342	6942.4
227.17932	15180.3
227.20087	25972.4
229.16019	3931.2
229.19666	28311.5
231.17438	11366.7
231.21083	25706.5
232.21533	3502.7
233.15388	7200.5
233.18965	15326.2
233.22643	10015.5
235.13316	4415.9
235.16936	25154.2
235.20522	26754.6
235.24333	4007.7
236.20804	3057.1
237.14641	4641.4
237.1647	3757.6
237.18462	46273.2
237.22125	11764.3
239.16385	8189.8
239.20035	16437.1
241.21619	7073.7
243.19441	32093.3
245.15331	5839.5
245.19125	7009.3
245.22644	20124.7
247.20618	16343.0
247.24232	3927.5
249.1851	20194.3
249.22137	14895.0
251.20097	29988.9
251.2271	3422.0
251.23709	3856.5
253.17879	3940.8
253.2166	7194.0
255.17345	4747.7
255.21187	4771.1
255.23282	5326.2
257.1893	4856.1
259.16769	4555.8
259.24133	13835.7
261.18677	3497.9
261.22119	5156.1
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263.20029	16946.4
263.23682	28312.7
263.27252	6407.6
265.21661	37246.3
266.21799	3334.0
267.19626	5998.5
267.23169	7442.7
269.22595	18102.3
269.24704	5255.4
271.15335	30685.0
271.24234	9403.0
273.1843	5449.1
273.22034	15170.2
273.25095	4099.0
275.19992	7061.9
275.23154	3054.3
277.1843	3252.3
277.21646	15449.7
277.25275	22993.2
279.20972	10970.7
279.23593	4809.4
280.74139	3273.0
281.21204	7583.4
281.24738	21390.7
281.28259	7233.9
285.20566	11395.7
287.16354	3561.0
287.20337	4416.8
287.23706	62094.6
287.26956	6687.6
289.21912	6277.7
289.25314	16049.6
291.19528	9729.4
291.23187	41404.1
291.26779	7904.0
293.21243	5667.9
295.26617	3009.4
297.18561	5649.2
297.21902	31056.5
301.17941	7654.5
301.21725	8545.2
301.25177	7397.6
301.28906	37698.4
303.26791	5199.0
305.21262	11273.5
305.24768	194223.1
305.28311	14103.7
307.22653	10332.6
307.26291	42264.8
309.20883	5064.5
309.24219	22736.3
309.27762	4698.5
311.29678	74163.5
315.1991	7004.7
315.23193	138009.0
318.28702	4346.3
319.19415	4694.7
319.2261	12953.1
319.26291	69723.6
319.29962	206050.3
321.27902	9257.3
322.28226	5365.8
323.22565	5099.3
323.25815	121575.1
323.29413	14809.0
329.24701	22555.7
329.28299	101040.5
331.26349	4208.0
332.26624	18529.5
333.20883	14375.8
333.24225	404271.8
336.29767	16862.3
337.27325	37570.7
337.30975	189472.2
337.35223	6718.5
340.29153	4112.9
346.28278	17587.3
346.31891	4855.8
347.2587	30808.5
347.2944	481117.8
349.27399	9923.1
350.27753	10520.0
351.2168	13088.8
351.25299	234145.3
354.30859	6771.5
364.2905	11793.1
364.32938	15511.3
365.26712	64763.6
365.30603	328166.2
369.22424	5065.4
369.26334	18998.3
382.30353	5498.7
383.23859	7446.3
383.27768	78651.7
383.31564	10480.0
400.25729	5502.8
400.37912	17734.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HBI
PEPMASS=400.342229
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -34.9683; sirius atomic difference: -3C, 3H, 1N, -1O; buddy atomic difference: -3C, 3H, 1N, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HBI
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HBI
SCANS=1193
ADDUCT=[M+H]+
EXACTMASS=399.33492946948
FORMULA=N/A
SPLASH=splash10-0ac1-2933000000-ff3516a0e96b69774912
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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75.10003	3162.2
79.05441	18786.0
81.03331	2422.9
81.07008	73584.1
82.07343	5357.9
83.04939	9326.9
83.08565	44308.0
84.08903	4770.6
85.02843	5371.8
85.06489	24043.5
85.10136	8732.7
86.06008	6504.2
87.0806	2093.0
89.05972	6786.2
90.05526	4167.6
91.05402	13172.9
91.88795	3237.5
93.06998	47595.7
94.07331	2531.0
95.04928	15826.8
95.08557	104163.6
96.08881	6321.6
97.06487	30085.8
97.10118	31278.3
98.10434	1968.1
98.98425	5730.3
99.04417	10681.8
99.08038	16668.2
101.05989	7911.5
101.09635	7131.1
104.07051	4554.9
105.06998	32704.3
106.96297	2344.6
107.04921	8508.5
107.08558	57318.9
108.08893	2955.1
109.06483	17108.7
109.10122	91253.7
109.10874	3269.2
110.10457	4756.6
111.04423	12598.6
111.08047	23657.1
111.11667	21853.0
112.11976	2867.4
113.04216	2692.6
113.05972	12572.7
113.09628	9255.6
115.03935	10023.8
115.0573	4880.0
115.07531	9911.7
117.06985	10602.9
119.08557	35923.2
119.09327	3451.7
120.08917	2853.9
121.06499	18551.0
121.10118	67279.5
121.11011	2697.5
122.10446	5796.9
123.04468	2735.0
123.08034	27620.5
123.1168	62692.7
123.12592	2394.1
124.12015	4095.8
125.05997	8432.4
125.09624	21923.5
125.13255	5161.1
127.03854	2143.9
127.07515	10110.3
127.11179	13795.7
129.04663	2025.3
129.0549	12598.0
129.06976	4155.9
129.09087	10648.4
131.07037	3588.6
131.08542	19414.0
133.06503	7018.8
133.08597	2654.6
133.10121	46499.2
134.10435	4399.0
134.65356	1951.5
135.08031	17710.1
135.11681	48173.7
135.12624	3593.9
135.96976	2308.8
136.12015	4519.1
137.05995	8432.5
137.09615	24450.4
137.13252	33509.8
139.07544	14760.0
139.11177	22203.3
141.07016	2641.5
141.09094	16322.2
141.12721	6682.0
143.01035	5347.1
143.07063	8823.7
143.08572	12098.4
143.1069	8224.6
145.06563	3208.1
145.10118	21414.7
146.10463	3351.5
147.08086	9429.1
147.11665	38813.6
148.11993	5007.8
149.06027	3990.8
149.09627	24620.2
149.13264	34504.7
151.07556	9779.4
151.1118	27735.6
151.14816	19133.4
152.11533	2321.4
153.05492	3322.1
153.09125	15354.9
153.12714	18493.3
155.06993	4224.8
155.08624	2602.8
155.1067	13145.3
155.14368	4509.1
157.08664	6443.9
157.101	8567.7
157.12233	6926.0
158.0276	2014.6
159.08022	4744.0
159.11685	20519.7
161.0596	4538.1
161.09651	12732.4
161.13246	26365.1
162.13644	2640.2
163.07523	6680.8
163.1116	17620.3
163.14819	24107.5
165.09113	23117.1
165.12737	19529.2
165.16351	9647.6
167.07036	5019.1
167.10681	18948.0
167.14304	12589.2
168.14729	2033.2
169.08766	2731.2
169.1015	7106.1
169.12236	13099.8
169.15903	3690.4
171.10254	5011.8
171.117	10399.9
171.13823	4398.3
173.09554	5574.0
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173.13263	18587.8
174.13608	3049.9
175.0761	2709.1
175.112	17520.8
175.14816	21231.9
177.09106	7659.1
177.1272	12505.9
177.16386	17253.8
178.13138	2623.9
178.28818	2216.8
179.07091	4348.8
179.0909	2202.2
179.10643	13762.9
179.14296	15633.7
179.17967	6205.5
181.08609	6396.0
181.10025	2356.1
181.12262	15517.6
181.15839	8113.5
183.10164	8207.0
183.1172	5392.7
183.13789	12409.2
183.17496	3504.6
184.34763	1994.0
185.09633	5177.7
185.11815	2897.4
185.13272	8213.0
185.15404	3399.9
187.11165	5374.7
187.13347	3815.1
187.14763	11429.2
189.09062	6419.0
189.11179	3922.2
189.12665	10985.7
189.16391	12897.2
191.10672	6175.4
191.14328	9426.9
191.17905	12224.5
193.08623	6512.0
193.12216	13253.7
193.15894	9784.8
193.19566	4899.5
195.10152	6414.5
195.11797	5125.4
195.13698	13919.5
195.17455	7655.7
197.11708	8621.1
197.1344	4032.4
197.15291	10552.6
199.07317	26777.2
199.1124	5513.0
199.13231	5457.0
199.14853	10278.4
199.16708	2515.6
200.07658	11748.0
201.1279	4593.2
201.14804	5915.7
201.16423	6445.5
203.10847	3967.9
203.12682	3465.8
203.14371	17968.7
203.17931	12021.5
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205.15906	6267.4
205.19463	4415.8
207.10181	3978.6
207.13809	16877.9
207.17444	4973.8
207.21008	2604.1
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209.15268	11550.2
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210.18532	2633.0
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217.12299	6741.0
217.15895	5901.2
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219.13756	4992.3
219.17412	5561.7
219.21057	2851.5
221.08156	2858.0
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221.18977	9407.3
223.13242	4478.1
223.16922	6974.7
223.20517	3883.2
225.11247	5290.1
225.1488	6999.3
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227.14386	4032.2
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229.19624	3290.7
231.13927	16078.9
231.17525	6897.3
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233.15347	3019.6
233.19081	5527.8
235.13078	3737.3
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323.22162	30724.8
323.25854	32345.2
326.27646	2689.6
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332.26694	25565.0
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333.24286	123587.5
333.27969	17369.5
336.25861	2697.4
337.27274	8421.1
337.31076	6741.5
340.23099	3407.2
347.25757	7909.6
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350.24078	8809.6
350.27634	12683.4
351.2113	10075.8
351.25348	57108.8
351.29034	7651.6
355.24829	4955.4
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365.26794	23878.9
365.3074	13913.1
368.28018	6647.0
369.22403	3188.8
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383.28003	13533.8
383.31985	2692.7
400.20743	2953.8
400.25089	25151.5
400.34033	5232.3
401.09372	3273.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HBJ
PEPMASS=400.342133
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -34.9684; sirius atomic difference: -3C, 3H, 1N, -1O; buddy atomic difference: -3C, 3H, 1N, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HBJ
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HBJ
SCANS=1194
ADDUCT=[M+H]+
EXACTMASS=399.334832568359
FORMULA=N/A
SPLASH=splash10-05fr-2912000000-afd827dadf6a18c30d21
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
77.03887	14298.9
79.05434	66268.0
81.03326	3592.5
81.07001	487442.8
82.07338	15453.3
83.04918	29705.8
83.08561	331620.8
83.09287	4646.8
84.08891	19224.3
85.02852	28905.5
85.06485	166247.5
85.10129	19421.3
86.06791	5724.4
87.04413	13095.2
87.08046	14474.0
89.05972	357415.8
91.0541	53407.0
93.0699	246183.7
94.07313	6996.6
95.0492	65170.6
95.08551	1070259.9
96.05251	3569.9
96.08876	38526.8
97.05847	6405.5
97.06483	173181.8
97.10119	203084.1
97.10771	5020.0
98.06816	5504.1
98.10467	6713.1
98.98396	16753.3
99.04404	161997.3
99.05058	5848.4
99.08043	148348.3
99.08695	5829.8
100.08386	4250.4
101.05978	97228.7
101.09641	15831.6
102.09964	8302.9
103.05428	8308.2
105.06998	83478.0
106.07328	7269.9
107.04936	4902.0
107.08557	404320.9
108.089	16715.0
109.06488	277724.1
109.0712	7008.0
109.08572	13324.2
109.08891	7099.7
109.10126	1671552.8
109.11375	7547.3
109.11678	13220.2
110.06825	6007.6
110.09769	4915.5
110.10464	58174.0
111.04406	52868.6
111.07275	6328.8
111.08046	128762.9
111.11686	146836.1
112.08379	4025.5
112.12047	10075.5
113.05975	273943.9
113.0961	97229.1
114.0629	3059.5
115.03941	3642.9
115.07547	67191.1
117.05459	4593.0
117.06975	7214.3
119.04903	15919.5
119.07912	4467.3
119.08564	196987.8
119.09442	6418.7
120.08905	7267.5
121.0649	611425.2
121.10127	471039.6
121.11955	4112.5
122.10403	16960.2
123.04456	3656.0
123.08057	407623.6
123.11691	865372.3
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124.1203	31609.7
125.06009	34822.8
125.08833	3292.4
125.09621	165645.8
125.12411	6750.2
125.1325	47296.0
126.09977	9910.6
127.07544	101470.7
127.11185	140094.5
127.12135	6461.5
128.11559	3812.1
129.0547	9143.2
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129.09097	59977.6
131.08591	27671.5
133.06516	7354.6
133.08609	186201.2
133.10138	212512.3
134.10452	17524.7
135.08086	68367.2
135.11697	418312.5
136.0847	3996.2
136.12054	25490.3
137.06035	22348.9
137.09634	281434.4
137.13269	405610.3
138.09937	8412.1
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139.07559	97634.2
139.11191	106175.3
139.14812	6129.2
139.60449	2973.4
140.03781	5895.8
140.1154	3901.1
141.05511	5455.1
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141.09116	179163.5
141.10242	6644.6
141.12772	32087.1
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143.07051	9846.7
143.0854	8779.6
143.10678	39796.1
145.10135	57664.5
146.10472	5383.7
147.0806	60215.7
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147.12923	5037.2
148.12053	11939.8
149.09625	86818.7
149.10719	4713.1
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150.13605	14761.4
151.07553	22375.7
151.09982	3545.0
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151.1237	3755.8
151.13588	6237.9
151.14821	269032.0
151.16071	8479.3
152.11533	9275.8
152.15158	16391.9
153.09122	55898.1
153.11607	4567.3
153.12753	61737.0
154.0946	3469.1
154.1304	3437.0
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155.10669	119403.8
155.14301	12185.9
157.08606	17622.3
157.10136	22111.1
157.12218	12447.4
159.10318	6907.5
159.11678	100246.1
160.11934	4754.0
161.09634	32689.1
161.11897	5775.9
161.13242	154188.5
162.13618	7549.2
163.07536	9300.9
163.11168	81889.5
163.14809	219257.4
163.16196	8097.1
164.11554	4049.9
164.15146	9739.7
165.09105	395248.7
165.12752	121894.6
165.16373	97064.5
165.17731	5746.2
166.13066	4858.3
166.16708	4148.2
167.07089	4058.4
167.1067	55453.4
167.14319	68909.0
167.53006	4196.3
168.06502	5289.4
168.10983	8238.1
169.0864	36978.1
169.10005	5766.3
169.12239	43472.3
169.1588	13998.1
171.10162	16199.3
171.11671	28905.9
171.13786	8856.9
172.12297	5464.8
173.08144	4578.0
173.09618	12073.2
173.11868	5444.6
173.13249	105506.4
175.11205	37694.6
175.1483	138497.9
176.1515	12690.3
177.0914	7277.4
177.11214	35368.8
177.12762	75286.5
177.16389	364084.5
178.131	8448.0
178.16704	13012.9
179.10684	76732.2
179.14316	74342.7
179.17923	64352.6
180.14662	4755.5
181.08652	4451.4
181.12265	57365.8
181.15869	20287.0
183.10168	53860.5
183.11694	8022.8
183.13821	41329.9
183.1739	5261.0
185.08189	3873.8
185.11806	8035.5
185.13338	25376.4
185.15289	29228.0
187.09624	6865.7
187.11191	4830.6
187.13339	6554.7
187.14844	52184.2
188.15164	3916.6
189.09012	4360.8
189.12823	42045.6
189.16399	157107.0
189.18143	6211.6
190.16765	14098.4
191.10696	9868.1
191.14334	47611.5
191.1796	170739.5
192.18283	10174.5
193.12259	73605.1
193.15909	59508.2
193.19521	27963.8
193.90146	3434.7
195.10193	12280.6
195.13829	58784.1
195.17447	27923.8
196.14182	5844.4
197.11696	10994.6
197.13374	7730.2
197.1532	24464.7
199.0733	53295.6
199.13348	5797.4
199.14856	28751.8
199.16951	20309.8
200.07631	25127.7
201.11224	30747.1
201.12848	7593.2
201.14845	6342.0
201.16432	38791.3
203.10721	3942.1
203.14349	35252.7
203.17947	51427.9
204.18375	4793.6
205.12309	8568.4
205.15897	49348.9
205.19514	106102.3
207.10179	6605.1
207.13826	57609.5
207.17451	70833.0
207.20888	5350.6
209.11734	93845.0
209.13554	6338.1
209.15332	41907.1
209.19061	8178.7
210.1579	4491.8
211.11411	3762.6
211.13148	17736.5
211.16916	18955.7
211.20612	6684.2
213.12904	4823.3
213.14612	5724.9
213.16376	23925.2
213.18521	21776.1
215.1434	8849.6
215.16196	7970.2
215.16559	4822.0
215.18053	25404.7
217.15964	24440.5
217.19446	44218.4
218.16127	4085.8
218.1991	6750.7
219.13802	11210.0
219.17439	37433.8
219.20996	38691.1
220.17838	6747.8
221.15401	47374.0
221.18956	37839.0
221.2262	7246.2
223.13249	5984.9
223.14915	2987.9
223.16904	58120.8
223.20561	10355.7
225.14839	13210.0
225.1839	19210.0
227.12595	17229.0
227.18095	21275.2
227.20038	6265.0
229.16022	6019.0
229.17566	4851.0
229.19649	31164.7
231.13786	7189.0
231.15692	7207.0
231.1768	7674.1
231.20999	28393.0
233.15355	9018.6
233.19003	58969.8
233.22606	8986.9
235.1329	7807.0
235.16942	33607.5
235.20538	21653.0
237.16478	5415.3
237.18501	35155.6
237.22147	10052.1
239.16179	5900.6
239.20036	13781.0
241.15895	6248.0
241.19579	8960.7
241.21655	6985.2
245.19183	8725.9
245.22626	17782.8
247.1687	4023.6
247.20511	23224.2
249.18477	23306.0
249.22105	11787.3
251.14259	4947.2
251.20079	27431.1
253.17938	9729.3
253.21532	11413.1
255.17535	6196.8
255.2093	6356.0
255.23207	23066.5
257.09711	3495.0
257.19034	6753.1
259.16919	7482.1
259.20532	6114.9
259.24103	11564.1
261.22174	9326.8
261.25662	17512.3
263.20117	15526.9
263.23657	24948.6
265.17926	3692.3
265.21661	23496.1
266.22089	5231.8
267.19565	7160.8
267.23193	8906.3
269.2276	27040.7
271.1539	734628.6
271.24005	10210.0
272.73514	3589.3
273.18436	9727.0
273.22101	14044.1
273.25195	4760.4
275.2005	13162.3
277.21606	51750.4
277.25201	15691.2
279.21017	10305.1
279.23535	7678.0
281.21155	8924.9
281.2471	9220.4
287.20355	4450.1
287.23685	82238.9
289.18497	4736.2
289.21674	16127.7
289.25293	22287.0
291.1955	12410.6
291.2316	30638.0
291.26794	9925.3
293.21124	6528.1
293.24576	4744.7
293.28693	3493.2
297.22147	34703.2
299.16144	7208.6
300.16644	18041.2
300.2749	3973.4
301.18152	7439.1
301.21628	7395.4
301.25235	14301.0
301.28906	54821.4
303.2688	4920.7
304.27313	4178.6
305.21329	15249.4
305.24744	298180.2
305.28351	10099.8
307.19177	6002.4
307.22614	9874.6
307.26324	24513.5
309.21088	3660.3
309.24213	18951.4
309.27676	7022.7
311.24054	4600.2
311.27206	18571.9
315.19968	6334.5
315.23175	169003.3
315.26492	2587.4
318.2883	9285.3
319.1958	3884.4
319.22684	6194.7
319.26303	108688.4
319.29953	358215.3
321.24414	4328.4
321.27817	38525.7
322.28162	4820.0
323.2211	16806.9
323.25809	90695.8
323.29468	14917.7
325.23886	6619.5
328.27151	5634.7
329.24701	30593.1
329.284	69720.1
331.26242	5352.7
332.26682	14320.4
333.20984	18669.8
333.24222	619599.9
336.29816	34058.9
337.24429	2599.3
337.27292	86616.7
337.31042	65779.0
339.28989	12607.6
346.28183	41666.2
347.25665	84328.4
347.29434	281875.1
349.27359	17131.0
350.27646	8541.3
351.21741	15960.4
351.25296	275456.9
354.30621	12318.6
355.28217	5237.1
364.29297	27432.8
365.19284	6325.6
365.26691	92624.9
365.30496	203246.1
369.22601	8266.5
369.26605	15818.5
382.30286	8968.9
383.19836	12557.5
383.27679	154424.5
383.31592	24957.7
400.25708	20689.1
400.30045	6939.5
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HBK
PEPMASS=400.342247
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -34.9683; sirius atomic difference: -3C, 3H, 1N, -1O; buddy atomic difference: -3C, 3H, 1N, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HBK
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HBK
SCANS=1195
ADDUCT=[M+H]+
EXACTMASS=399.334946724135
FORMULA=N/A
SPLASH=splash10-01ow-0913000000-b3dae354a050365d6942
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
105.07015	1572.8
107.08566	9435.5
109.10136	15862.0
109.71367	1250.0
111.08051	2278.5
111.11691	3154.8
113.09616	9441.7
119.08573	4861.4
121.1012	7567.9
123.11693	9158.9
125.09623	6528.0
131.08575	1762.9
133.10136	8256.3
135.11694	9984.4
137.13261	3688.6
139.11176	3157.1
141.8596	1304.3
145.10124	3028.6
147.11693	3134.7
149.13272	26697.2
150.13623	2182.7
151.08878	1329.7
151.11189	3807.2
157.41986	1386.1
159.1172	3011.2
161.13255	4830.0
163.14812	3837.6
165.16406	1987.4
167.14319	9374.4
173.13257	3633.3
175.14838	14373.7
176.15141	2086.8
177.16399	4195.2
178.16693	1251.5
179.14304	1679.8
187.14828	3063.7
189.16389	3020.2
191.17943	1963.4
193.15887	30748.3
194.1622	2120.5
201.16357	3694.0
203.1796	2430.6
205.15892	3759.2
211.16957	19085.9
212.17302	1803.3
223.16899	5226.5
239.17592	1213.0
271.24216	2168.2
272.98969	1155.4
299.04477	1261.3
311.27267	4136.9
314.48004	1743.8
329.28439	12409.2
330.28796	1309.5
347.29498	28865.1
348.29892	4222.9
365.30566	21370.1
366.30945	2977.3
381.71735	1262.7
408.0011	1373.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HBL
PEPMASS=400.342265
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -34.9682; sirius atomic difference: -3C, 3H, 1N, -1O; buddy atomic difference: -3C, 3H, 1N, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HBL
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HBL
SCANS=1196
ADDUCT=[M+H]+
EXACTMASS=399.334965322826
FORMULA=N/A
SPLASH=splash10-05gj-2912000000-eb7c5c752d7cce94b6af
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
77.03876	3519.7
78.99403	2452.8
79.05439	35909.0
81.07005	355556.6
81.4669	2642.0
82.07338	3646.9
83.04932	17325.9
83.08566	305051.5
83.1367	2398.0
84.08902	8895.4
85.02837	14148.5
85.0649	102182.4
85.10121	27649.9
87.08063	7432.2
88.4771	2498.9
91.05386	18622.4
93.06998	101506.3
94.07347	4262.5
95.04941	23716.2
95.08559	823116.6
96.08897	15782.7
97.06488	112954.7
97.10127	227100.8
98.06827	3809.5
98.10466	5588.1
99.04423	37970.8
99.07439	5535.1
99.08048	74977.7
101.05986	41626.4
105.07002	38435.5
107.04873	2839.5
107.08566	222453.8
108.08895	9947.2
109.06493	58273.2
109.10136	1194616.5
110.10461	29700.0
111.04426	70425.3
111.05053	1561.1
111.08059	110976.2
111.11695	179462.8
112.08364	5836.1
113.05986	112917.8
113.09622	69648.9
114.06322	2761.3
115.07551	37656.8
117.06972	4305.7
119.08573	83606.7
120.08898	3400.3
121.06537	6402.1
121.10139	289302.9
122.10472	12628.3
123.08067	617955.5
123.11701	670328.4
124.08405	5917.3
124.12041	18980.2
125.05984	12258.8
125.09636	147890.0
125.12365	4721.4
125.13273	82586.5
126.09984	7334.5
127.07554	51638.6
127.11197	79271.4
128.11526	4171.4
129.05521	3722.0
129.09123	42829.4
131.07068	4299.5
131.08583	12747.0
133.06546	4487.6
133.10135	101711.5
133.11102	5021.1
134.10527	6569.4
135.08064	19466.7
135.11708	260403.0
136.12067	9818.4
137.05984	7641.8
137.09645	119632.1
137.13281	614847.3
138.09995	7301.0
138.13626	8452.4
139.07591	36522.1
139.11215	58401.7
139.14803	8712.8
140.1154	4075.4
141.09119	73057.3
141.12758	24618.3
143.07043	9969.1
143.08685	2946.4
143.10681	45952.6
145.10139	22610.9
147.08023	5612.0
147.11713	93441.3
148.12119	5513.5
149.0966	28149.6
149.13269	223051.4
150.13664	9739.3
151.07579	7446.6
151.11205	84443.2
151.1483	371045.8
152.15155	6491.6
153.05534	4777.1
153.0914	26987.6
153.12756	91781.6
153.16408	3319.0
155.07053	25596.4
155.10667	64831.3
155.14262	13913.8
156.1105	7630.1
156.27243	3121.3
157.08589	12559.7
157.10133	7623.9
157.12233	6714.6
159.11679	39003.6
161.09599	10990.8
161.13252	90343.5
162.13591	5671.6
163.11182	33608.5
163.14824	137887.7
163.162	7043.1
164.11575	2684.9
164.1514	9700.5
165.0912	14826.1
165.12762	65577.1
165.15002	4192.2
165.16405	80909.9
166.16653	3179.5
167.10678	36530.9
167.11984	4543.5
167.1432	45390.4
169.08614	12720.1
169.10054	4273.3
169.12256	23715.2
169.15912	16612.3
171.10168	35026.2
171.11696	11825.7
171.13869	5529.7
173.11868	4286.7
173.13274	31935.4
174.13673	4618.7
175.11211	9081.8
175.14842	76963.6
176.15184	5021.6
177.12845	29812.2
177.164	185934.4
178.16815	4936.2
179.10696	16498.2
179.1434	54751.4
179.1796	65056.7
180.14635	5571.2
181.1226	22604.4
181.15941	13961.8
183.10229	4800.9
183.11755	3768.5
183.13817	23117.1
183.17458	6490.4
183.70216	2918.4
185.11787	6045.2
185.13298	11207.2
185.15334	13153.5
187.14818	40262.7
188.15393	4082.7
189.12843	13886.5
189.14807	4709.7
189.16412	67436.4
190.1674	3676.4
191.14357	25166.5
191.17969	117906.1
193.12276	15313.7
193.15926	35746.2
193.1956	28681.1
195.13824	29196.3
195.17502	21318.3
197.11777	6510.8
197.13553	3040.8
197.1537	17512.4
197.19072	7669.6
199.14842	10116.7
199.16771	5552.2
201.14777	3388.3
201.16411	30994.0
203.14352	9091.6
203.17995	34220.2
204.18365	3131.4
205.12094	2648.0
205.15916	38931.8
205.19547	60596.7
207.13844	18189.5
207.1747	24403.2
207.21075	11159.1
208.17834	3528.1
209.15413	16945.1
209.1898	15104.1
210.15584	2676.5
211.13361	4523.3
211.16974	7982.1
211.20618	6562.4
213.12924	3825.5
213.14778	6565.0
213.1646	6612.3
213.18312	14408.4
215.18109	13168.4
217.15987	5579.9
217.19516	31885.7
219.13841	4527.5
219.17473	28907.3
219.21028	23817.7
220.17674	6989.6
221.15419	13795.1
221.19037	24291.4
221.22659	8917.9
222.19196	2575.5
223.16949	25902.3
223.20645	8914.1
225.14795	7575.1
225.18457	3842.5
225.22156	6104.5
227.17969	6463.5
227.20094	17501.5
229.19572	8631.1
231.21083	22250.7
233.19009	14611.8
233.22656	8496.5
235.16922	10975.9
235.20566	16020.3
237.14928	3815.3
237.18518	29560.2
237.22064	5698.9
238.18788	3628.6
239.20096	5679.0
241.1955	3564.6
241.21622	4437.0
243.2106	4383.5
245.18925	5954.5
245.22723	9711.5
247.20549	7322.3
247.24234	7502.8
249.18559	9874.5
249.22047	9611.6
251.20023	22686.4
253.21696	5871.7
255.21336	4583.6
257.22736	5119.4
259.20749	3263.2
259.24103	3613.9
261.18527	2960.9
261.2226	3494.6
261.25797	12687.0
263.20062	7511.0
263.23737	13028.0
265.21664	5005.2
267.19675	3260.3
267.23184	4234.4
269.22678	3844.5
271.15295	3292.7
271.24329	14952.2
273.22375	7171.0
275.20221	4915.2
277.21701	4710.1
277.25598	4896.4
277.28873	33425.5
279.23239	8173.3
279.26797	4299.5
287.23651	12232.9
287.26941	4606.7
289.21994	3706.0
289.2529	32733.1
291.23187	16428.7
291.26706	7862.2
293.21243	4473.4
293.24725	3952.7
295.22687	2985.0
295.29984	30917.3
297.22125	6762.4
301.2164	11322.9
301.28879	31429.1
303.26822	5437.4
304.27188	9653.2
305.24765	57924.9
305.28381	23347.4
307.22723	4794.2
307.26273	21002.2
309.24301	6158.3
309.2771	2846.1
311.27319	11666.5
314.25772	3750.0
315.2319	28402.7
315.26843	9862.5
319.19431	3975.1
319.22668	11032.5
319.29938	182692.0
321.27823	7184.6
322.28131	18990.4
323.258	30493.9
323.29459	32356.6
325.27454	16638.9
329.24902	4447.7
329.28394	80749.2
332.26694	22320.6
333.24249	64473.4
333.27972	26599.2
337.27795	6634.7
337.31021	189552.4
340.29449	10577.6
347.29443	458062.3
349.27487	4528.0
350.27719	11656.4
351.25256	33699.8
351.29053	9446.2
364.29156	6785.9
365.30518	431565.9
369.26279	12559.8
383.27051	18166.1
383.31796	78304.5
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HBM
PEPMASS=400.342232
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -34.9683; sirius atomic difference: -3C, 3H, 1N, -1O; buddy atomic difference: -3C, 3H, 1N, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HBM
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HBM
SCANS=1197
ADDUCT=[M+H]+
EXACTMASS=399.334931926596
FORMULA=N/A
SPLASH=splash10-05aj-2912000000-c8b8c690fea921146b93
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
77.03856	2602.6
77.41837	2192.6
79.05444	24359.0
81.07004	239613.0
82.07343	3458.0
83.04932	8678.6
83.08566	248797.1
84.08897	7032.8
85.02859	6062.6
85.06492	54031.2
85.10122	17443.2
87.08064	7631.4
91.05426	11146.2
93.06998	79091.3
95.0491	13568.2
95.08558	534010.1
95.20326	2349.5
96.08877	13567.3
97.06488	87735.0
97.1013	116734.5
98.10405	3057.6
99.04411	110081.7
99.08048	55569.1
100.04755	3830.5
101.05979	61552.4
101.06604	4283.7
104.59869	2332.5
105.06985	36799.2
107.08565	189269.4
108.08901	8997.2
108.25077	2557.9
109.0649	35028.4
109.10136	728608.0
110.06827	2753.0
110.10468	29221.1
111.04422	12630.4
111.0729	4683.3
111.08058	81890.6
111.08807	5504.7
111.10944	5416.4
111.11698	73022.5
112.04755	3045.4
112.05425	2610.6
112.12064	4721.1
113.05984	24092.3
113.0962	36728.2
115.07547	35888.5
119.08575	100463.8
121.06536	4771.1
121.10139	247534.3
122.10468	8218.9
123.0807	133297.1
123.11701	491752.1
124.08401	5566.1
124.12048	16071.8
125.06005	9540.9
125.09633	74671.1
125.12479	3145.4
125.13276	20426.3
127.07557	38849.0
127.11194	81753.1
128.11458	2122.1
129.09131	34053.5
131.07057	4852.3
131.08624	7482.6
133.065	3348.8
133.10147	119022.1
134.10458	2959.9
135.08083	11642.2
135.11711	229764.7
136.12074	6745.9
137.06017	4620.9
137.09653	81407.3
137.13283	259769.3
138.13615	8562.5
139.07576	17207.0
139.11215	40002.5
139.14871	4187.9
140.11557	3275.2
141.09135	69818.4
141.12772	16443.5
143.07054	5381.8
143.10703	32281.8
145.10152	18887.9
147.11711	67050.9
149.09653	17685.6
149.13268	250759.4
150.1362	7256.8
151.07538	5956.8
151.11201	54766.9
151.14833	176335.1
152.15202	8267.7
153.09195	13199.4
153.12762	44646.7
155.10674	52182.8
155.14275	13919.9
157.04169	4305.5
157.08629	16825.8
157.09991	5685.6
157.12251	9487.4
159.08122	3033.5
159.11676	33569.3
161.09569	4811.0
161.13257	72543.5
163.11171	13654.5
163.14821	143698.5
164.15114	6800.8
165.091	4457.3
165.12761	89735.5
165.16399	69972.0
167.10655	17579.0
167.14326	29819.1
169.08621	17928.5
169.12251	36349.9
169.15845	14636.0
171.10216	5116.0
171.11691	6797.8
171.13808	11369.6
173.11746	5968.7
173.13254	33453.4
175.11292	6483.7
175.14839	119593.7
177.09219	3515.6
177.12848	14115.3
177.16403	184898.2
178.16751	4010.1
179.1067	3606.7
179.14325	44887.3
179.17963	30340.3
181.12328	10385.1
181.15855	14564.5
183.13866	15994.4
183.1743	4358.6
185.11693	4293.5
185.13295	8872.4
185.15382	9541.9
187.13315	2853.3
187.14832	32996.4
189.12772	6429.2
189.16403	54088.7
191.14348	50485.4
191.17982	108165.9
192.18307	5296.3
193.12236	6820.4
193.15919	50743.3
193.19543	15756.5
195.10077	3962.9
195.13791	11019.6
195.1749	34656.6
197.11658	4197.5
197.15395	19377.0
197.19026	5187.2
199.14932	5677.3
199.16821	5296.1
201.14883	5476.3
201.1642	14062.0
203.14313	3804.9
203.17949	25542.4
204.18253	3498.5
205.15904	24280.1
205.19547	22681.0
207.13823	6726.9
207.17456	29101.1
209.15404	26624.1
209.19009	9836.9
211.16949	13981.2
211.20566	3221.0
213.16579	4977.8
213.18538	13036.3
215.16254	17049.4
215.18053	8276.7
217.16013	3796.8
217.19502	23258.8
219.17455	18772.7
219.21072	8366.6
219.31908	2506.1
221.15395	6870.1
221.18991	26295.5
221.22589	3803.6
223.16989	24286.2
223.205	3531.2
225.18517	10407.2
227.17978	7961.8
227.20084	27448.7
229.17876	7251.8
231.17427	5477.4
231.21089	11274.0
233.19044	11830.0
233.22749	5135.6
235.16939	4771.1
235.20621	15663.9
237.18504	34541.7
238.18935	2579.6
239.20004	12886.0
241.19502	6689.1
241.21758	3967.9
244.13222	2488.9
245.22649	6892.5
247.20644	12879.0
247.24139	7628.0
249.18465	6704.7
249.22157	8810.5
251.2009	13291.6
253.21579	3099.1
255.21161	5833.8
257.228	16043.2
259.20895	3027.0
263.20148	6825.8
263.23657	4932.2
265.21652	9218.7
267.19598	3154.2
267.23276	6308.1
273.20544	3092.2
273.22543	4107.3
273.25815	10485.7
275.23816	8294.7
277.21747	6550.6
277.25388	4027.5
277.28879	3226.5
283.22977	5282.8
287.27313	29995.3
289.25253	4379.3
289.28537	2664.7
291.23187	17084.2
291.2681	11943.5
293.24661	8909.8
295.30008	8002.9
297.25714	21096.0
301.21692	9972.5
301.29034	6597.8
304.27185	7958.5
305.24844	21606.6
305.28323	130801.6
307.26288	10211.4
309.24255	6193.9
309.27856	8360.1
311.2717	5518.9
315.23251	9746.5
315.2677	87075.6
319.22864	15865.3
319.2627	5056.6
319.29938	42089.5
322.28305	10333.5
323.25803	18599.5
323.2948	53311.6
325.27435	3445.5
329.28369	24765.6
331.26303	3331.5
332.26651	7839.6
333.24518	22363.1
333.27887	512611.3
336.29816	2857.4
337.27414	6807.0
337.31036	29802.4
347.29446	210797.1
350.27643	8619.1
351.25375	11527.2
351.28955	237298.3
364.32706	3301.8
365.26794	8117.7
365.30603	53166.3
365.34344	3998.4
368.28964	4967.0
369.2587	3244.2
383.31543	51176.4
400.31033	4673.1
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HBN
PEPMASS=400.342671
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -34.9678; sirius atomic difference: -3C, 3H, 1N, -1O; buddy atomic difference: -3C, 3H, 1N, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HBN
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HBN
SCANS=1198
ADDUCT=[M+H]+
EXACTMASS=399.335371240651
FORMULA=N/A
SPLASH=splash10-00dj-4901000000-5ddc775f7d883365f28e
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
51.35847	924.0
54.95619	1008.8
55.05478	1760.5
57.03424	850.8
57.07044	2108.9
60.30178	984.1
69.07024	4363.1
69.36192	1060.5
71.08587	2599.1
80.94829	1849.1
81.07011	3261.4
83.08566	2962.3
85.06495	2024.2
85.07777	1241.2
87.55344	1165.2
90.97677	1050.4
95.08575	5997.7
95.55713	1011.2
97.06493	1792.1
97.10139	3838.5
101.05984	1727.8
102.146	967.4
107.0477	966.7
107.08567	1519.8
107.37822	1002.7
109.10138	11914.5
110.10447	1198.5
111.04446	2265.3
111.11694	2554.3
113.0599	1416.6
121.10153	3103.4
123.08065	14749.9
123.1171	5992.5
124.08418	1027.8
125.09634	2123.3
128.95392	2110.2
129.46036	1180.5
135.11725	2318.9
136.2663	1083.7
137.09698	1338.3
137.13295	4896.8
139.11226	1811.3
149.13257	2599.6
151.1485	2884.4
155.10652	1329.1
162.81902	1048.1
163.1483	1533.1
164.27309	1014.2
179.14359	1853.6
183.10211	2511.1
191.17998	2008.7
201.11293	2126.1
256.67053	1153.0
307.26419	1100.9
329.28421	1762.5
337.31021	1211.1
347.29498	6436.5
348.29834	1455.2
365.30612	2979.3
366.30908	1637.9
373.88348	1200.4
400.67065	1116.5
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HBO
PEPMASS=401.122559
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -34.1879; buddy atomic difference: -5C, -22H, 3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HBO
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HBO
SCANS=1199
ADDUCT=[M+H]+
EXACTMASS=400.11525859375
FORMULA=N/A
SPLASH=splash10-0udi-0039000000-57601ea55955fb9b93f6
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap Velos
IONIZATION=ESI
CHROMATOGRAPHY=LC
84.13374	3.0
107.34412	9.3
111.0024	3.5
121.16785	6.2
123.9734	6.3
135.06374	4.6
137.05037	6.2
139.04135	7.6
150.8369	7.9
153.11694	12.0
159.73201	4.6
162.43829	4.6
176.13446	5.4
180.17543	5.3
183.25519	4.6
193.16986	6.2
199.11362	58.2
200.18457	43.4
201.09039	75.1
202.02521	12.4
212.35818	6.8
213.19003	7.4
219.42029	7.6
232.87646	19.1
239.26205	5.6
247.1915	27.0
255.23441	6.3
256.38373	3.0
265.12085	41.5
269.10397	3.7
279.27725	20.3
282.35074	7.9
289.20178	6.8
292.29086	3.8
299.16214	310.7
300.29202	531.0
301.2627	386.3
309.43756	3.8
310.3663	4.6
311.27399	48.1
313.43549	4.5
314.88443	13.3
316.36951	7.1
317.11426	2.6
319.23306	5.0
322.28101	16.7
323.14166	10.0
326.27704	23.5
329.28494	41.8
329.95016	6.0
331.22778	3.9
337.44788	10.0
338.45096	19.8
339.52496	4.3
341.31528	15.7
343.3988	10.4
344.48758	15.3
345.25742	20.5
347.29379	17.8
355.5799	15.2
356.32162	31.2
358.53323	2.8
359.31778	7.6
365.34924	18.5
373.57745	15.8
383.31262	128.5
384.711	26.9
402.85626	6.1
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HBP
PEPMASS=401.286507
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -34.024; sirius atomic difference: -8C, -6H, 6N, -1O; buddy atomic difference: -8C, -6H, 6N, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HBP
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HBP
SCANS=1200
ADDUCT=[M+H]+
EXACTMASS=400.27920733
FORMULA=N/A
SPLASH=splash10-0udi-0596700000-78ac60dda2d662c57584
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
78.7146	20.0
79.2234	20.0
82.8291	20.0
83.04818	272.0
87.57786	20.0
95.04992	224.0
96.09165	180.0
97.06361	228.0
99.22119	20.0
100.19391	20.0
100.98549	20.0
104.0653	204.0
109.064	228.0
109.09901	232.0
110.10278	196.0
111.11684	200.0
112.81657	68.0
113.0215	192.0
114.09985	208.0
119.09061	232.0
119.16872	20.0
120.04929	284.0
120.08633	156.0
121.10264	212.0
123.08292	220.0
123.12262	316.0
125.67477	20.0
129.6528	20.0
130.11954	200.0
130.23068	20.0
133.0614	196.0
133.10727	80.0
135.11717	240.0
136.11501	84.0
139.06958	156.0
139.11534	332.0
139.53653	20.0
139.88431	20.0
142.83177	20.0
143.06709	224.0
143.10635	212.0
143.17888	20.0
144.69344	244.0
145.09785	224.0
145.48128	20.0
148.37299	20.0
149.13191	188.0
151.0365	228.0
152.39801	20.0
153.01956	172.0
153.08842	184.0
155.7218	20.0
157.07681	92.0
163.1111	296.0
164.82945	104.0
166.54655	248.0
167.02924	140.0
168.76031	20.0
169.1712	20.0
170.35237	164.0
170.3913	20.0
171.11752	332.0
171.1447	208.0
171.60014	108.0
171.9128	276.0
173.09563	116.0
174.97873	20.0
175.10921	468.0
175.1497	56.0
176.72397	20.0
178.34511	20.0
179.06534	168.0
179.11057	316.0
182.12167	188.0
185.08484	216.0
185.11459	268.0
186.11946	216.0
187.14066	212.0
188.09647	244.0
188.14009	192.0
189.12852	160.0
189.4294	20.0
193.11644	176.0
194.1123	140.0
194.59732	20.0
195.37184	20.0
197.12083	120.0
199.10757	240.0
199.13879	32.0
199.1721	216.0
201.03381	208.0
201.14375	44.0
202.14877	192.0
203.13646	260.0
203.17329	172.0
205.17316	208.0
206.07686	200.0
206.11966	204.0
207.10268	296.0
207.17136	156.0
208.11099	312.0
209.13373	260.0
210.15222	176.0
211.06393	296.0
211.09282	156.0
211.12459	32.0
211.16214	76.0
211.23438	20.0
212.15131	164.0
212.80043	20.0
213.11667	196.0
215.1385	176.0
216.09602	216.0
217.15526	208.0
217.1992	212.0
218.19064	180.0
219.13431	144.0
220.1626	220.0
220.24226	56.0
221.03368	268.0
222.22937	220.0
222.78096	20.0
222.96201	20.0
223.20251	132.0
225.16414	196.0
226.17656	148.0
227.05344	168.0
227.10736	196.0
227.20924	76.0
227.29616	20.0
227.881	20.0
227.93202	100.0
229.11913	236.0
229.14487	276.0
229.19901	196.0
231.20929	180.0
234.19344	200.0
235.14972	204.0
237.15079	144.0
237.80641	20.0
238.15297	148.0
239.08655	228.0
239.18185	172.0
240.12361	148.0
241.11971	160.0
241.1425	716.0
242.14569	156.0
242.79889	20.0
243.09636	200.0
243.12427	192.0
243.90295	172.0
245.13089	172.0
247.20204	60.0
247.42714	120.0
248.20955	144.0
249.14694	196.0
250.18356	180.0
251.18137	164.0
253.18611	180.0
254.16136	212.0
254.88768	20.0
255.13849	156.0
255.25282	208.0
256.15567	44.0
257.13025	184.0
259.16174	164.0
259.94965	20.0
262.09201	136.0
263.60367	20.0
265.53738	20.0
266.06247	112.0
266.13705	208.0
267.15317	140.0
269.06726	148.0
269.13901	216.0
269.17911	188.0
269.79822	20.0
270.31967	276.0
271.06018	136.0
271.11581	220.0
271.32208	204.0
273.10315	184.0
273.18692	224.0
273.2576	128.0
273.63895	36.0
274.20816	160.0
274.64618	112.0
275.17029	216.0
275.69492	48.0
276.18036	124.0
279.14832	252.0
279.18509	20.0
279.20834	184.0
280.13928	180.0
281.04507	172.0
282.20276	204.0
283.20221	224.0
285.146	64.0
285.22324	220.0
286.16748	116.0
286.19772	20.0
287.12338	200.0
287.19308	232.0
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END IONS

BEGIN IONS
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PEPMASS=401.298981
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=30.0
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FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -34.0115; sirius atomic difference: -5C, -2H, 2N; buddy atomic difference: -9C, -6H, 8N, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
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SPECTRUMID=GNPS2LIB00000009HBQ
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HBQ
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ADDUCT=[M+H]+
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HBR
PEPMASS=401.300842
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -34.0097; sirius atomic difference: -4C, -6H, 6N, -4O; buddy atomic difference: -5C, -2H, 2N); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HBR
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HBR
SCANS=1202
ADDUCT=[M+H]+
EXACTMASS=400.29354165
FORMULA=N/A
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ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
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END IONS

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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HBT
PEPMASS=401.301782
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -34.0087; sirius atomic difference: -5C, -2H, 2N; buddy atomic difference: -5C, -2H, 2N); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HBT
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HBT
SCANS=1204
ADDUCT=[M+H]+
EXACTMASS=400.2944823
FORMULA=N/A
SPLASH=splash10-0udi-0545900000-945dedecce94e64637e5
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
81.06824	204.0
85.1111	192.0
86.10443	184.0
91.05128	152.0
91.91079	124.0
94.07143	176.0
94.78432	20.0
95.08385	328.0
97.02137	204.0
97.09972	376.0
97.12127	100.0
100.60226	20.0
101.06441	216.0
105.07788	220.0
107.08253	248.0
109.10405	208.0
111.08275	256.0
111.11723	188.0
112.12125	160.0
114.945	20.0
117.18968	20.0
119.07394	204.0
119.45608	20.0
120.25923	20.0
120.82677	20.0
121.09134	76.0
122.102	184.0
123.11906	176.0
125.09467	84.0
126.04374	20.0
127.11397	188.0
127.46956	20.0
128.11009	144.0
129.76711	20.0
133.0941	204.0
133.97925	236.0
135.11696	220.0
137.076	256.0
137.1342	240.0
139.14374	112.0
143.0687	148.0
144.35809	20.0
145.10434	180.0
146.93979	56.0
149.09735	184.0
149.50546	20.0
151.0824	260.0
151.14511	304.0
151.77966	20.0
152.4417	20.0
152.57674	20.0
153.12732	436.0
157.11882	172.0
158.88564	144.0
159.11125	192.0
161.13139	232.0
162.13231	196.0
163.11348	236.0
165.08778	244.0
169.08847	172.0
169.11691	184.0
169.24879	20.0
170.45363	20.0
171.13976	524.0
173.067	200.0
173.12842	184.0
175.13675	256.0
175.17096	160.0
176.14853	236.0
177.08914	232.0
177.12642	228.0
177.16852	312.0
177.28763	20.0
177.68756	20.0
178.82098	20.0
181.11467	152.0
183.08925	176.0
185.12863	140.0
187.14667	176.0
189.01434	20.0
191.1111	204.0
191.17157	184.0
192.1404	252.0
193.19179	200.0
193.96077	20.0
197.14404	200.0
197.62167	20.0
199.1478	180.0
200.14221	168.0
202.55139	20.0
204.19298	196.0
204.67622	76.0
206.20074	188.0
207.21201	244.0
207.59627	20.0
208.21834	20.0
212.8163	20.0
213.16048	548.0
214.12634	268.0
214.16125	160.0
215.11079	228.0
215.18126	220.0
215.25952	20.0
217.63457	128.0
219.17413	184.0
219.27716	56.0
221.2245	112.0
230.19359	180.0
231.17194	172.0
231.19914	244.0
233.1561	208.0
233.23503	252.0
235.16399	224.0
236.46761	20.0
239.18098	184.0
239.45163	20.0
241.10036	244.0
242.1944	176.0
243.06149	20.0
243.49252	20.0
245.15196	104.0
245.19243	152.0
246.23643	216.0
247.08572	208.0
247.242	168.0
248.24336	220.0
249.24675	176.0
252.91362	20.0
253.22673	20.0
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255.20789	180.0
256.76654	20.0
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260.20261	56.0
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269.15848	20.0
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274.21808	192.0
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277.21555	176.0
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283.2092	208.0
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287.19116	204.0
287.27539	240.0
288.06781	180.0
288.24667	184.0
291.22464	136.0
293.91449	48.0
293.97586	112.0
294.34412	64.0
294.38165	104.0
297.25735	144.0
298.18356	20.0
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299.27283	196.0
304.47141	20.0
305.23856	348.0
312.60092	48.0
315.29575	228.0
319.16605	140.0
320.31076	184.0
325.29001	140.0
326.67197	56.0
327.30829	216.0
329.27872	216.0
330.32214	60.0
332.25812	20.0
335.06165	20.0
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340.3042	144.0
341.28778	100.0
342.79163	20.0
343.30347	156.0
345.33615	20.0
345.94971	20.0
347.28961	184.0
351.88034	20.0
355.30475	180.0
355.34222	196.0
357.30838	176.0
359.1073	20.0
361.21643	184.0
361.25421	108.0
363.21423	200.0
363.30518	160.0
364.367	160.0
364.75449	104.0
365.27835	168.0
366.08435	132.0
366.29739	112.0
367.2988	168.0
367.32547	228.0
368.74045	20.0
372.18439	20.0
375.32498	144.0
376.19962	124.0
376.29578	192.0
378.19562	100.0
380.25528	204.0
380.96118	20.0
381.28537	312.0
381.29187	164.0
381.3436	936.0
381.41922	64.0
382.30112	144.0
382.35327	280.0
383.29846	148.0
383.32416	372.0
383.51489	20.0
384.29083	204.0
384.33783	228.0
385.3071	400.0
385.33316	396.0
386.31589	188.0
386.35455	144.0
387.73523	20.0
394.61633	20.0
395.43427	104.0
397.1123	112.0
397.64337	56.0
397.76233	96.0
398.30573	124.0
399.20459	360.0
399.25836	172.0
399.27203	164.0
399.28217	236.0
399.35724	640.0
399.46118	40.0
399.75528	160.0
400.1716	208.0
400.20386	180.0
400.23242	188.0
400.26025	124.0
400.31482	484.0
400.36111	588.0
400.79343	64.0
401.19421	148.0
401.2424	212.0
401.30121	9068.0
401.41455	156.0
401.54602	32.0
402.01227	216.0
402.1199	120.0
402.20761	56.0
402.30414	3008.0
402.53064	56.0
402.61841	100.0
402.71414	60.0
402.77399	120.0
403.04935	264.0
403.14914	164.0
403.21301	88.0
403.25293	144.0
403.31567	1480.0
403.37671	304.0
403.85199	44.0
404.17569	160.0
404.23965	308.0
404.31345	112.0
404.61548	136.0
404.66745	76.0
404.77945	160.0
404.94345	68.0
405.0715	156.0
405.85614	108.0
405.92422	96.0
406.15659	20.0
408.09814	20.0
410.83777	20.0
410.97076	76.0
413.68362	64.0
418.4689	104.0
420.05243	20.0
423.13852	72.0
427.96567	20.0
438.40945	20.0
441.40759	68.0
442.327	248.0
442.79123	60.0
443.3335	180.0
446.25772	60.0
452.05963	156.0
453.68851	20.0
465.74313	20.0
475.37317	156.0
475.41653	64.0
480.8898	20.0
482.89301	20.0
486.99527	20.0
487.59213	20.0
491.07523	20.0
514.0401	20.0
519.32288	20.0
525.6532	20.0
549.82318	20.0
553.9613	20.0
556.46753	20.0
567.97906	20.0
589.08563	20.0
598.63477	20.0
600.78668	108.0
627.95703	20.0
640.62982	176.0
641.53088	20.0
652.00696	20.0
665.24707	140.0
672.97644	20.0
698.28583	20.0
701.89441	68.0
732.46417	104.0
748.05865	20.0
753.11328	20.0
760.15143	20.0
761.39075	20.0
773.07617	20.0
817.20886	20.0
836.1004	20.0
842.21661	132.0
845.90753	152.0
856.33606	20.0
864.01526	20.0
885.19312	20.0
888.36646	20.0
922.25842	20.0
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933.96606	20.0
937.21338	20.0
937.58466	20.0
944.59851	20.0
945.64978	20.0
952.41132	20.0
970.62811	20.0
978.41089	20.0
981.31097	20.0
999.32306	20.0
1012.90643	20.0
1058.55542	20.0
1097.89954	20.0
1101.11658	20.0
1113.34192	20.0
1124.74109	20.0
1128.39783	20.0
1145.49207	20.0
1169.7146	20.0
1178.8573	20.0
1180.83093	20.0
1189.0022	20.0
1213.0271	20.0
1213.29712	20.0
1242.11536	20.0
1242.33252	20.0
1242.92126	20.0
1248.17664	20.0
1249.86292	20.0
1302.87537	20.0
1311.33545	20.0
1333.95923	20.0
1334.14075	20.0
1370.4906	20.0
1403.52026	20.0
1405.69604	40.0
1406.30737	20.0
1420.17151	20.0
1507.65466	20.0
1509.00586	152.0
1509.82458	20.0
1512.57605	20.0
1588.11951	20.0
1646.89478	20.0
1648.15356	20.0
1650.13171	20.0
1660.96326	20.0
1708.51245	20.0
1734.32251	20.0
1753.81738	20.0
1788.13684	20.0
1812.87976	20.0
1869.91003	20.0
1910.08301	20.0
1926.28748	20.0
1929.95398	20.0
1942.07837	20.0
1952.29895	20.0
1960.45947	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HBU
PEPMASS=401.32592
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -33.9846; sirius atomic difference: -3C, 2H; buddy atomic difference: -3C, 2H); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HBU
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HBU
SCANS=1205
ADDUCT=[M+H]+
EXACTMASS=400.318619681872
FORMULA=N/A
SPLASH=splash10-00kb-7914000000-8ddeb5248e4d57c290c8
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
55.01826	1116.1
55.0547	10560.6
55.13487	1152.5
57.03407	6295.0
57.07037	38235.4
57.07306	1712.1
57.28287	1126.9
59.06099	2485.4
65.03905	1058.0
67.05458	28859.8
68.05074	1126.5
69.03381	1515.5
69.07018	18443.6
71.04961	6173.2
71.08577	18873.3
73.02898	1240.6
78.55279	1187.7
79.05442	13914.5
81.07001	52556.8
83.04924	2766.9
83.08565	15036.4
85.06504	5789.6
85.10128	2155.0
91.05424	8916.7
93.0699	30420.3
95.04922	2855.4
95.08551	55417.0
97.06492	7668.0
97.10123	10363.1
99.08055	2383.5
105.06993	11509.9
107.04939	1227.5
107.0788	2489.9
107.08544	25685.3
107.09216	1340.9
109.06499	5168.5
109.10116	30119.2
111.08047	7117.8
111.11708	5090.2
113.09588	2858.1
117.07021	2895.3
119.08568	13433.1
121.06528	1528.4
121.10116	41020.0
121.10912	2097.1
123.08051	2467.3
123.11663	12205.0
125.09611	5568.4
127.11161	13463.5
129.07008	1669.7
131.08574	7064.5
133.10104	15412.0
135.08086	4541.2
135.11671	32900.7
137.09644	3083.1
137.13263	6391.4
139.11212	2110.5
141.1274	12937.3
143.08598	1854.2
145.10118	9924.0
147.11708	6713.1
149.09608	4880.3
149.13269	17398.2
151.07555	1681.3
151.11157	1576.4
153.12756	7116.7
155.10791	1492.1
155.14299	2013.2
157.10143	2787.9
159.11678	8146.2
161.09708	1864.0
161.13269	5744.0
163.11206	3006.9
163.14786	15243.2
165.1277	1511.3
165.16348	1434.7
167.14417	2667.2
169.15919	5773.1
173.13231	6888.0
175.14778	2275.4
177.16412	5622.0
179.14337	2203.8
181.12262	1374.9
181.15906	5121.5
183.17506	2721.8
185.13286	3212.5
187.14822	5244.4
189.16389	5635.1
191.14398	2817.7
191.1813	1440.5
193.15939	2940.3
195.13742	2695.4
195.17503	2974.1
197.1544	1971.0
199.15051	1931.5
199.16959	5648.1
203.17938	2273.5
205.15923	5144.8
207.17476	6188.8
211.16936	5204.6
217.14355	6015.3
221.15359	3192.3
221.19016	5224.8
223.01566	5188.9
223.17062	1354.4
231.15967	5730.2
235.16841	9365.4
237.18492	1690.5
239.16467	1554.0
249.18558	5567.1
253.17989	2040.9
263.19998	3098.2
275.16434	1432.5
277.21661	1645.4
291.0444	1514.8
291.19763	1923.7
302.51782	1443.7
311.27301	2914.2
329.2829	14481.2
347.29459	85654.8
348.29904	8436.4
350.97687	2888.8
361.20151	1473.8
363.21384	7996.2
364.21658	1947.4
365.23273	16691.3
365.30502	68261.6
366.30933	8807.4
383.31769	1593.1
401.20786	5443.3
401.26785	2954.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HBV
PEPMASS=401.325925
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -33.9846; sirius atomic difference: -3C, 2H; buddy atomic difference: -3C, 2H); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HBV
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HBV
SCANS=1206
ADDUCT=[M+H]+
EXACTMASS=400.318624712261
FORMULA=N/A
SPLASH=splash10-05u2-9701000000-512dba37c337b7a114fd
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive HF
IONIZATION=ESI
CHROMATOGRAPHY=LC
50.72837	2083.8
55.01857	2436.8
55.055	8354.1
57.03423	3966.4
57.07058	34584.0
58.0739	2054.6
65.3428	2375.5
66.79024	2501.3
67.05488	28720.4
68.05833	3180.4
69.07049	23580.7
71.04981	4432.2
71.08617	14258.5
74.09702	29989.0
79.05478	8254.1
81.07043	52349.3
82.07398	2394.8
83.04973	5624.0
83.08624	15486.0
85.06516	4535.3
91.05482	6732.6
93.07034	25407.0
95.05019	2169.7
95.07935	3703.0
95.086	43893.7
96.08901	3128.6
96.65324	2572.9
97.06522	8529.5
97.10168	10334.3
105.07004	12255.6
107.08595	21174.8
109.06455	2455.2
109.10157	18974.4
111.08089	4044.1
117.06988	2598.1
119.08567	8630.8
120.34312	2505.3
121.10143	25213.8
122.10461	3067.1
123.1169	10128.3
123.53778	2311.5
127.11185	6029.8
131.08572	7370.6
133.10121	8807.1
135.1169	20576.7
137.13297	3003.0
141.12733	7065.9
143.08636	3458.3
145.0657	2595.4
145.10132	7681.4
147.07996	3950.3
147.1169	8194.2
149.09619	5438.6
149.13232	8250.9
151.14828	2986.6
155.08496	2381.8
157.10136	4234.8
159.11707	6805.3
161.13278	5084.2
163.1481	8980.4
167.14276	2708.9
168.05075	2145.2
169.15828	3046.6
171.11653	3800.9
173.13216	7319.4
175.11198	4672.3
177.1638	3766.2
181.15976	3531.6
185.13303	3253.8
187.14842	2987.8
189.16444	6008.7
191.17969	4206.0
195.17381	2800.0
197.13191	2963.2
205.15875	3895.8
211.16882	4356.5
224.30522	4895.3
227.18057	2513.8
229.19464	2823.2
235.16975	3113.6
329.28571	5197.4
347.29431	22821.6
348.29675	7462.0
365.30338	11221.1
366.30911	5341.3
378.31686	2278.5
403.29413	3263.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HBW
PEPMASS=401.326049
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -33.9845; sirius atomic difference: -5C, 2H, 2N, -2O, 1Si; buddy atomic difference: -3C, 2H); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HBW
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HBW
SCANS=1207
ADDUCT=[M+H]+
EXACTMASS=400.318748727562
FORMULA=N/A
SPLASH=splash10-0gca-9812000000-039aa009e0a8eafc0e7d
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive HF
IONIZATION=ESI
CHROMATOGRAPHY=LC
53.6274	4378.0
55.055	35804.5
55.09545	4075.5
57.03418	12491.4
57.07058	38442.4
57.43108	3668.5
63.17293	3862.0
67.05486	48699.7
69.06626	5699.9
69.07054	126977.1
71.04976	13510.0
71.08602	15655.2
74.09705	38219.0
75.10027	4729.7
79.05475	32043.4
79.24586	4141.0
81.07048	84280.5
83.04974	9073.5
83.0861	61870.9
85.06526	12645.7
85.10194	8588.6
91.0545	6027.3
93.07038	60683.1
95.08593	111230.9
97.06516	59535.4
97.1015	47137.2
99.08078	7915.0
105.07021	7940.5
107.08588	63181.3
109.10162	55807.9
111.08085	29484.2
111.11715	34541.5
119.08562	9392.9
121.10143	51805.0
123.11701	18886.5
125.09608	7998.7
125.13247	5706.6
133.10138	10844.5
135.11688	166727.7
135.12842	9282.4
137.09578	5749.0
139.11157	13644.1
145.10098	13266.2
147.11658	6179.4
149.13243	16333.4
153.12749	110662.8
159.11629	7159.6
163.11119	7538.5
163.1481	11017.3
171.13806	9180.3
173.13268	17885.8
175.14778	8082.0
177.16412	37375.7
181.12184	8434.5
185.13347	5099.0
193.15868	5093.2
195.17516	23681.0
213.18488	6690.1
216.91016	36371.9
217.14325	85255.5
233.08113	17315.1
303.34586	4445.9
311.29465	13624.3
312.29742	81369.2
329.28531	26589.4
347.29437	60829.5
365.30484	50246.9
401.26797	12875.4
401.31235	30569.4
401.37851	6751.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HBX
PEPMASS=401.326206
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -33.9843; sirius atomic difference: -3C, 2H; buddy atomic difference: -3C, 2H); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HBX
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HBX
SCANS=1208
ADDUCT=[M+H]+
EXACTMASS=400.318906428005
FORMULA=N/A
SPLASH=splash10-0002-8911000000-7cb5896044b697c530e9
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
51.41967	3901.6
52.59555	4824.8
52.91348	3990.2
53.0392	4272.0
55.01855	7815.9
55.05497	29273.2
56.58059	5086.5
57.07065	83906.4
61.02911	55131.1
65.40981	4933.3
67.05491	85181.8
67.99125	4576.5
69.03413	13963.0
69.07053	84328.2
71.04977	32498.7
71.08622	62637.9
79.05052	10220.2
79.05483	152658.0
79.50975	4567.4
81.0341	56085.7
81.06566	10278.9
81.07046	202395.5
83.04969	14533.3
83.08608	140460.8
84.22073	5554.7
85.02887	6437.9
85.06571	5761.2
85.10167	55166.3
87.243	4659.0
89.02385	20119.2
91.05467	30734.8
93.07027	156088.0
95.04963	14736.1
95.08595	250459.1
97.02882	189079.8
97.06519	173942.8
97.1016	202110.6
99.04414	6816.7
99.11725	6199.2
105.07029	71561.1
107.04928	12790.3
107.08582	33614.4
109.10147	157711.3
111.04411	22794.9
111.0809	10425.4
111.11713	97968.4
113.02369	17864.9
113.06001	63537.1
115.03915	156155.3
117.06992	12176.1
119.08583	99455.9
121.06498	99378.4
121.10136	72474.8
123.04411	6821.5
123.08102	14760.6
123.11697	113960.5
125.06002	17687.4
125.13271	40754.3
129.05475	53471.6
131.08507	10379.2
133.04997	9409.0
133.06474	11438.0
133.10123	67255.4
135.0804	19184.8
135.11691	46108.6
137.05942	11102.2
137.13249	62897.3
139.06451	9317.3
139.07532	222321.6
139.14793	17094.2
141.05472	39841.7
143.07007	6113.0
145.10118	10442.3
147.08081	12345.8
147.11685	34558.0
149.13263	15104.5
151.07484	34942.5
151.14821	29349.1
153.09081	12229.9
155.07036	17830.2
157.08594	95046.3
157.09781	10317.1
159.06476	7821.1
161.09605	16316.8
161.13269	18448.4
163.11298	7219.3
163.14783	10473.8
165.0912	43263.0
165.16347	17023.3
169.08543	15065.2
171.11641	7239.1
175.11171	12823.2
175.1485	15902.7
177.16417	9084.6
179.10635	45676.9
179.17979	16479.2
185.13303	8176.9
193.12242	36555.2
193.19524	10446.1
199.37871	5200.3
203.80545	6206.4
205.19482	10937.6
207.13759	17704.7
219.21175	6921.2
221.22815	7099.2
225.21974	7208.4
235.24098	40717.3
253.25172	36049.0
261.25708	57953.4
263.27328	10142.2
265.25034	8166.5
277.28778	13385.5
279.26871	17096.7
285.25739	7066.5
287.27313	159285.7
301.28897	25366.0
305.28342	58456.9
311.27301	23564.8
319.30045	12776.6
323.29507	14809.6
329.28369	51728.9
347.29462	164406.5
347.32794	3628.0
365.30463	55341.4
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HBY
PEPMASS=401.326467
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -33.984; sirius atomic difference: -3C, 2H); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HBY
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HBY
SCANS=1209
ADDUCT=[M+H]+
EXACTMASS=400.319167175413
FORMULA=N/A
SPLASH=splash10-0002-7956000000-4fe6e5477158117a577f
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
55.05537	22875.2
57.07072	30560.3
67.05499	27027.5
69.07059	64139.8
69.07389	5072.8
71.0864	11899.6
77.44443	5247.4
78.82069	4488.7
79.05528	12248.0
81.0705	84375.5
81.07485	6400.4
83.04953	5581.9
83.08613	92457.2
83.09074	5839.0
85.06566	10394.6
85.10184	5665.6
91.05518	21301.9
93.07067	18961.6
95.07722	8564.7
95.08043	8736.6
95.08601	516726.9
97.10161	128369.9
99.08119	16878.7
105.07072	17493.6
105.33755	4536.8
107.08588	30859.3
109.1015	73930.1
111.08142	18158.6
111.1173	76850.5
113.09645	13106.4
115.07588	5974.2
117.07016	9382.1
119.08607	30843.8
121.06504	29371.1
121.10155	62348.3
123.11712	54203.8
125.09644	29946.9
125.1327	43732.7
129.09126	10990.5
131.08597	10535.9
133.1013	41556.6
135.08058	11865.7
135.11699	73079.9
137.09689	17893.1
137.13249	48467.6
137.1412	5447.3
139.11209	33598.4
139.14833	8932.2
143.08537	6081.0
143.10748	9433.3
145.10123	10145.1
147.11665	50581.9
149.13257	34289.5
151.11163	33893.1
151.14819	41388.8
153.12737	29576.2
155.10739	11426.9
157.12343	16600.7
159.1178	16828.8
161.13246	64455.2
163.14835	11824.1
165.12732	56521.1
169.12341	15820.9
171.11682	9981.0
171.13821	12106.9
173.13234	5685.3
175.1485	30667.8
177.12857	5379.2
177.16403	10222.5
179.14288	49817.7
183.13873	15699.4
185.13344	15952.2
187.14935	8841.8
187.63162	5965.5
189.16328	12070.4
191.17966	14667.6
193.15926	14001.1
193.19582	28580.4
195.17465	6394.3
197.15494	8892.5
201.16411	5487.9
205.19518	7037.7
215.1799	19023.2
217.19516	249538.9
217.21681	5364.2
220.6095	6183.8
231.21173	12655.8
233.19067	32393.5
233.22594	11071.6
234.68954	5458.5
235.2057	359498.3
245.22675	8414.5
251.20058	66303.2
253.21606	72188.4
269.24713	7011.2
271.22565	28779.6
277.21548	6440.4
301.29175	6128.0
311.27292	42652.7
329.24268	10848.5
329.2507	3471.9
329.28394	379024.8
347.25439	6734.1
347.29443	492582.6
365.30542	115111.1
383.31833	12171.9
401.22421	7542.7
401.26862	18488.9
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HBZ
PEPMASS=401.326343
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -33.9842; sirius atomic difference: -3C, 2H; buddy atomic difference: -3C, 2H); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HBZ
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HBZ
SCANS=1210
ADDUCT=[M+H]+
EXACTMASS=400.319043257359
FORMULA=N/A
SPLASH=splash10-00l2-4903000000-7516742c32d0b89e9c00
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
54.21429	3860.1
57.07068	5245.0
65.88432	3968.1
67.05507	11839.6
69.07066	19200.4
71.04988	4796.5
71.08638	7784.6
81.07043	36322.6
83.08616	41082.7
85.06534	5903.4
93.07058	22504.0
95.0862	30151.1
97.06531	10475.7
97.1018	12920.9
99.08086	5447.9
106.39895	4953.6
107.08601	24500.7
107.72477	4483.8
109.10155	16194.7
111.08078	20828.3
115.07597	8239.9
119.08604	5762.1
121.10147	26549.2
123.11705	12904.8
125.0958	11000.8
149.13268	88177.0
161.1326	5243.9
163.1481	68296.6
165.12756	7202.0
167.14323	65455.7
181.15875	63977.8
185.15385	18152.4
191.10699	8248.0
198.65681	5152.4
199.16949	25459.3
207.09857	5464.1
299.0889	5373.7
308.18896	5638.2
329.2832	7046.2
347.29593	57432.4
365.30533	90000.7
383.31708	17957.6
401.21857	9032.1
401.30307	15461.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HC0
PEPMASS=401.327911
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=27.5332
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -33.9826; sirius atomic difference: -3C, 2H); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HC0
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HC0
SCANS=1211
ADDUCT=[M+H]+
EXACTMASS=400.32061138
FORMULA=N/A
SPLASH=splash10-0adm-2931000000-b6f2c1ee0907cd893dd3
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
79.05196	145.0
81.07129	1196.0
83.04523	293.0
89.76559	194.0
93.07246	1984.0
94.07308	165.0
95.08588	938.0
105.04252	275.0
105.06924	208.0
106.07639	270.0
107.08607	1677.0
109.10322	1069.0
111.08018	192.0
114.7209	90.0
119.06555	207.0
119.08771	913.0
121.10181	1731.0
122.10553	304.0
123.08283	210.0
123.11433	159.0
124.12069	92.0
127.11102	239.0
130.18095	211.0
131.08212	630.0
132.09294	174.0
133.09998	230.0
135.11807	1358.0
136.12245	119.0
137.13327	433.0
139.11015	361.0
143.10941	146.0
145.10078	504.0
147.11668	1132.0
148.11783	173.0
149.08287	114.0
149.1351	1096.0
151.1107	251.0
153.12682	143.0
154.12982	140.0
159.11261	142.0
161.13298	1032.0
161.18437	112.0
162.12541	101.0
164.15683	138.0
166.67996	294.0
167.14499	157.0
167.36542	343.0
168.33014	121.0
168.74704	147.0
171.11929	118.0
172.11317	169.0
173.13617	414.0
174.13519	154.0
175.14777	622.0
179.95891	102.0
186.14731	145.0
189.16617	564.0
190.17236	108.0
191.14185	442.0
191.18546	337.0
193.16388	119.0
195.17613	292.0
199.14148	120.0
203.17999	233.0
206.04977	146.0
207.18495	430.0
207.38739	102.0
209.19176	190.0
213.17039	103.0
217.12357	135.0
221.19426	847.0
222.18727	168.0
227.1781	128.0
231.20856	203.0
234.15224	188.0
241.19563	225.0
243.21176	773.0
247.13354	96.0
247.2059	495.0
249.22723	150.0
255.20839	320.0
257.23474	199.0
259.20123	192.0
259.23956	111.0
261.22488	1084.0
265.22171	124.0
273.22253	227.0
287.11389	176.0
289.25381	256.0
311.26822	430.0
312.27548	132.0
329.28299	1747.0
330.29459	159.0
347.20087	164.0
347.2384	141.0
347.28915	745.0
348.3024	441.0
349.7222	110.0
365.3053	347.0
366.30304	205.0
608.41077	155.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HC1
PEPMASS=401.337752
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -33.9727; sirius atomic difference: -6C, 2H, 4N, -3O, 1Si; buddy atomic difference: -4C, 2H, 2N, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HC1
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HC1
SCANS=1212
ADDUCT=[M+H]+
EXACTMASS=400.33045228
FORMULA=N/A
SPLASH=splash10-014i-0927310000-60f90aac6fcabdd647b0
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
97.07627	76.0
97.99725	80.0
113.96834	79.0
114.0873	97.0
115.05902	63.0
115.08681	765.0
115.96078	121.0
116.0716	431.0
133.09244	87.0
141.06694	41.0
147.08066	99.0
151.14757	84.0
158.0657	99.0
200.04071	70.0
234.62509	87.0
250.96869	66.0
251.26123	79.0
254.9917	71.0
288.24249	41.0
288.95749	78.0
309.19424	66.0
309.94235	70.0
313.98587	57.0
320.08719	57.0
320.31027	98.0
323.30557	27.0
329.28049	51.0
338.99094	91.0
340.21045	61.0
347.28857	72.0
349.95477	72.0
353.96378	50.0
354.18893	88.0
365.30826	104.0
366.30679	142.0
367.31516	53.0
368.91321	26.0
383.33279	156.0
384.28592	110.0
391.12042	99.0
399.05209	26.0
401.21896	28.0
401.32297	103.0
402.24005	68.0
402.27628	35.0
402.34058	83.0
403.08792	46.0
415.96207	61.0
443.85852	56.0
455.98621	102.0
478.00241	33.0
499.99069	71.0
520.01019	58.0
521.98956	48.0
543.98883	48.0
561.96912	45.0
601.99567	88.0
602.05658	72.0
1585.9303	30.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HC2
PEPMASS=401.339538
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -33.971; sirius atomic difference: -4C, 2H, 2N, -1O; buddy atomic difference: 1C, 2H, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HC2
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HC2
SCANS=1213
ADDUCT=[M+H]+
EXACTMASS=400.33223793
FORMULA=N/A
SPLASH=splash10-053s-1796100000-617e85e7586a5a19899d
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
54.89167	248.0
55.2324	192.0
70.79218	220.0
72.24963	148.0
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HC3
PEPMASS=401.340699
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -33.9698; sirius atomic difference: -4C, 2H, 2N, -1O; buddy atomic difference: 1C, 2H, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HC3
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HC3
SCANS=1214
ADDUCT=[M+H]+
EXACTMASS=400.33339872
FORMULA=N/A
SPLASH=splash10-0udi-1968400000-f3ae9a114869948aa241
MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HC4
PEPMASS=401.341478
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -33.969; sirius atomic difference: 1C, 2H, -3O; buddy atomic difference: 1C, 2H, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HC4
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HC4
SCANS=1215
ADDUCT=[M+H]+
EXACTMASS=400.334178
FORMULA=N/A
SPLASH=splash10-0ue9-1957700000-a19b5ebc0941581c0abe
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HC5
PEPMASS=402.188618
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -33.1219); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HC5
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HC5
SCANS=1216
ADDUCT=[M+H]+
EXACTMASS=401.181318334034
FORMULA=N/A
SPLASH=splash10-000i-5955533122-90dc10866370d8e02664
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=N/A
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
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1155.24487	3.0
1158.47656	2.0
1160.01562	5.6
1165.01208	5.0
1165.52283	3.0
1172.35474	5.0
1172.66992	3.0
1173.31152	2.2
1179.85925	3.0
1180.69202	4.2
1183.64014	3.0
1184.44263	3.4
1187.71484	5.4
1188.28052	1.1
1192.61169	3.0
1195.51685	5.0
1205.11279	1.1
1208.73376	2.0
1209.63672	4.2
1210.11548	5.0
1211.45801	3.0
1211.71851	2.0
1212.90149	5.0
1213.68372	4.1
1215.98181	2.1
1217.11658	2.0
1217.57849	5.1
1219.20679	2.0
1222.22461	8.0
1222.96973	5.2
1223.10046	2.1
1234.44458	2.2
1237.9978	4.0
1238.95093	3.0
1240.10583	3.0
1241.20105	4.0
1245.35327	3.4
1249.32922	2.0
1250.3064	6.1
1255.66711	2.0
1260.20117	6.0
1260.60986	5.1
1260.93713	2.0
1262.46912	4.1
1267.1814	2.0
1268.65771	3.0
1271.01782	5.2
1275.45569	1.1
1284.08704	5.0
1290.40906	3.0
1299.99353	3.4
1303.51331	4.2
1305.22266	4.2
1305.48413	5.1
1308.19666	6.1
1312.67908	1.1
1314.26562	6.2
1315.62085	6.0
1316.04211	4.2
1319.90759	6.0
1320.30505	2.0
1323.44543	5.2
1327.68262	4.1
1328.13159	4.4
1331.65051	3.0
1333.28857	3.0
1333.75122	2.0
1339.70935	6.1
1344.78308	3.2
1345.83911	3.4
1346.18738	5.0
1349.08374	4.0
1350.18384	8.0
1353.2323	5.2
1358.12292	3.1
1359.31677	3.0
1360.0625	3.1
1361.0708	5.5
1362.59021	2.0
1363.1217	3.0
1364.33374	2.2
1364.84436	6.0
1368.26086	2.1
1371.83093	3.0
1372.69495	2.0
1379.94763	3.0
1380.28979	7.2
1392.4032	3.1
1394.72595	3.1
1396.12354	3.0
1407.44238	2.0
1408.86829	8.2
1410.0791	4.1
1413.64722	3.0
1414.60205	4.0
1414.99194	4.0
1416.65881	3.0
1418.72009	2.0
1421.06348	3.0
1421.83423	2.1
1428.0365	5.2
1428.19177	3.0
1435.75549	3.1
1437.91394	3.0
1441.651	7.1
1445.68774	1.1
1450.77173	2.1
1454.46985	3.1
1458.64319	4.1
1459.33936	6.1
1459.87732	3.0
1464.76355	4.1
1473.85828	3.0
1477.15564	6.0
1480.10059	4.0
1481.91309	4.1
1483.97998	3.0
1489.74426	34.4
1495.40381	3.0
1495.71558	2.0
1499.32629	3.0
1501.33301	6.0
1503.83301	5.0
1507.13818	3.0
1511.31189	2.0
1514.72766	3.0
1514.88379	3.0
1518.47266	4.0
1519.44946	3.1
1526.83154	3.0
1527.91174	1.1
1532.21338	3.1
1534.08533	6.1
1539.18689	3.0
1542.07935	3.1
1545.47375	4.0
1546.85437	3.1
1547.28528	6.0
1550.14062	4.0
1554.72375	4.0
1564.25244	3.1
1570.25879	2.1
1571.11462	2.0
1575.27136	4.0
1576.23083	3.1
1577.32898	3.0
1577.83215	4.0
1581.35669	2.0
1581.90637	4.0
1582.71997	3.1
1588.73877	3.0
1595.47095	4.0
1599.38354	2.0
1601.01904	4.0
1601.31836	5.0
1603.1626	2.0
1609.07043	3.1
1610.29431	3.1
1612.84924	2.1
1617.92944	2.0
1619.66711	2.0
1622.24048	3.0
1622.91321	3.0
1623.40039	3.4
1625.00171	4.0
1628.09045	2.0
1628.9967	2.0
1629.08972	2.0
1633.06799	7.2
1633.29919	4.0
1636.4425	4.0
1640.04346	2.2
1640.98804	3.0
1643.18152	5.0
1644.46545	5.0
1644.93774	4.0
1648.36755	8.0
1651.06897	4.5
1651.29126	2.0
1657.84973	2.0
1659.1748	3.2
1660.78125	3.1
1662.51904	5.2
1671.80615	1.1
1672.72388	3.1
1673.40588	3.0
1676.23547	3.0
1676.87219	2.0
1678.40527	1.1
1690.67139	2.0
1690.81348	2.0
1692.8031	2.0
1693.71533	5.6
1697.54712	4.2
1698.01941	2.0
1699.01611	4.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HC6
PEPMASS=402.248474
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -33.062; buddy atomic difference: -6C, -7H, 1N, 2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HC6
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HC6
SCANS=1217
ADDUCT=[M+H]+
EXACTMASS=401.241174121094
FORMULA=N/A
SPLASH=splash10-000i-0349000000-8038719f6a5bc69aa979
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap Velos
IONIZATION=ESI
CHROMATOGRAPHY=LC
69.09866	4.6
95.35558	28.5
97.15111	6.9
99.1078	33.3
100.09961	22.5
101.27814	11.0
102.24579	9.3
105.15689	14.6
107.16866	5.6
109.19153	53.3
111.23828	12.0
112.03249	4.5
113.13696	16.5
114.27657	2.9
121.21544	10.1
123.10357	73.7
127.12241	5.2
127.88533	7.2
134.04333	6.5
135.2012	33.5
137.06009	56.5
138.18312	5.2
139.10025	17.2
140.16498	15.8
141.16949	3.5
142.06476	12.8
143.0211	19.2
145.13895	3.9
146.3465	5.6
147.13269	11.0
149.23102	29.5
151.08672	56.0
152.1442	4.4
153.06308	8.7
155.14279	24.9
156.13661	11.1
157.26788	28.1
158.27325	4.7
161.16165	24.5
162.4462	7.4
163.13852	24.8
165.05484	16.6
166.40076	20.2
167.21021	20.2
169.12946	82.1
170.2036	16.1
171.20618	13.2
173.16063	20.8
175.55173	5.2
176.17224	20.1
177.33557	9.7
178.22017	4.0
179.22568	34.7
180.06741	3.4
181.14569	35.8
182.14096	7.5
183.13971	19.4
184.16385	21.3
185.19547	21.1
187.28793	4.8
189.15413	27.6
191.14606	6.0
192.30911	17.3
193.3295	32.6
194.32025	5.8
195.18478	28.7
196.13794	6.0
197.13184	63.5
198.32407	4.4
199.22211	19.4
201.19681	28.2
205.2309	11.1
207.2124	22.3
209.1196	6.0
211.2428	59.4
212.44229	9.4
213.2236	56.8
215.35278	9.7
217.20334	59.4
219.18616	8.9
220.93665	6.4
221.58075	7.4
223.09711	13.4
225.14398	4.2
226.26511	9.6
227.19577	24.7
229.23972	11.6
230.43124	2.6
231.21164	26.9
233.1384	22.7
235.00589	13.1
236.35599	3.6
237.49127	4.2
239.19165	5.3
240.4527	3.6
241.17435	16.7
242.24188	10.1
244.0845	15.5
245.25397	14.2
247.18851	8.5
249.0784	12.1
252.70157	5.5
253.48358	6.2
255.1225	117.5
257.19708	5.7
259.28107	14.3
260.32175	14.6
261.4379	18.5
262.16791	3.2
263.17206	25.5
265.03696	47.1
267.198	9.6
268.32849	12.4
269.32159	9.8
271.23953	96.6
272.22897	44.7
273.20547	41.5
274.27783	6.6
275.13235	30.8
276.29404	34.5
278.35263	2.8
279.23029	25.2
280.14481	3.9
282.25421	15.8
283.21136	111.3
284.66379	10.8
285.40207	8.6
287.29849	6.2
288.23691	21.3
289.12955	19.0
290.2222	8.6
291.43826	5.2
292.29181	17.5
293.08282	14.3
295.31628	23.9
298.23608	13.5
299.23471	52.9
300.42227	3.5
301.14069	7.5
303.22998	32.5
304.25687	8.8
305.17477	90.8
306.37308	4.3
307.57855	15.3
309.37347	7.9
310.36707	6.5
311.38004	12.8
313.09048	10.2
315.14725	76.1
317.22208	19.5
319.31418	22.9
321.24036	6.0
322.21408	11.0
325.3761	18.3
326.24368	52.0
328.16885	1.9
329.27899	112.1
331.33533	48.4
333.37927	21.4
335.43695	11.0
339.7085	28.5
340.32019	6.7
341.32361	29.5
342.57822	31.9
343.25674	91.1
344.37216	27.3
345.20905	97.9
347.29068	29.3
349.12082	4.0
350.17599	6.4
352.31543	15.2
353.37762	5.7
356.51523	21.5
357.2406	99.6
358.13318	53.3
359.29935	68.0
360.17938	13.3
361.4668	42.5
367.22781	158.1
368.25989	98.1
369.26657	16.5
370.8316	9.8
371.70676	3.6
373.44855	8.4
375.33835	52.3
383.18121	13.6
384.32785	78.1
385.30304	573.7
386.30429	529.9
387.08395	14.4
402.43045	28.5
403.26288	42.9
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HC7
PEPMASS=402.320845
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -32.9897; sirius atomic difference: -8C, -3H, 7N, -2O; buddy atomic difference: -4C, 1H, 1N); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HC7
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HC7
SCANS=1218
ADDUCT=[M+H]+
EXACTMASS=401.313544902658
FORMULA=N/A
SPLASH=splash10-053b-5931100000-86364d5d95275e301bcc
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
50.74458	649.5
54.12678	705.6
55.01812	3935.4
55.05188	1679.3
55.05448	31584.9
56.05789	916.2
57.03375	10699.9
57.07012	46810.1
58.07351	1373.3
59.04944	3295.8
67.0543	26862.5
68.05769	1418.4
69.03356	1339.4
69.06992	51183.4
70.07338	1204.0
71.04909	17471.4
71.0855	34902.6
72.05219	856.8
72.08858	900.2
72.39968	762.1
73.06474	2020.3
73.95512	741.1
77.0381	890.0
79.05414	6077.2
81.06982	78749.5
82.07307	3963.0
83.04906	16240.5
83.08542	65421.0
84.04423	1043.0
84.08881	3819.4
85.0284	1022.3
85.06466	27578.4
85.10113	11804.1
86.05988	1767.2
86.06775	835.7
87.0439	4960.7
89.02327	1528.7
89.05946	919.9
91.05424	4625.9
93.06978	20402.0
93.27302	766.7
95.04896	2065.5
95.08543	118129.4
96.08886	5141.2
97.06502	8964.3
97.10109	57407.4
98.10432	3721.8
99.044	4013.8
99.08035	13728.6
100.07566	3508.9
101.02327	3472.3
101.05966	77658.2
101.09598	923.8
102.05484	1549.1
102.06299	4339.4
105.03256	815.9
105.06978	10747.7
106.04944	1013.8
107.0854	31115.5
109.06465	4139.2
109.1011	88283.6
110.10448	4352.9
111.04391	78586.5
111.08026	20370.0
111.1167	26130.8
112.0475	3597.1
112.08394	1091.1
113.05946	4322.9
113.0958	6758.3
115.03874	1879.9
115.07517	4534.3
115.11161	3915.8
117.06932	1367.6
119.08533	15067.0
119.18557	785.7
121.06438	1705.2
121.10106	31322.4
122.10473	1005.6
123.08001	6050.7
123.11663	46664.7
124.12038	1876.0
125.0596	6268.9
125.09598	24347.2
125.12392	1420.7
125.13215	11205.5
126.10021	998.4
127.07523	3547.0
127.11172	6877.6
128.07053	10605.1
129.05444	67976.5
129.09084	15647.2
129.12706	1974.5
130.0497	3314.7
130.05812	1501.4
130.08604	908.3
130.09496	988.6
131.06979	1587.6
131.08539	10194.9
131.71205	1118.2
131.89322	780.9
133.10103	22385.7
134.10426	1361.8
135.08028	3962.9
135.11671	27138.2
136.12004	1505.6
137.09578	5660.5
137.13235	25522.5
138.13553	1052.0
139.07542	3733.6
139.11165	3886.3
139.14804	1137.5
141.09088	2110.8
141.12729	5789.6
143.07004	13340.5
143.08553	4079.7
143.10686	1597.7
143.14275	1862.7
145.04935	932.9
145.10101	12067.4
147.06497	45374.7
147.0778	2005.8
147.11668	18672.3
148.05963	2007.8
149.02319	14723.3
149.09604	4974.4
149.13228	15740.6
150.13515	1024.5
151.07515	1467.1
151.1114	3719.3
151.14795	12371.1
153.09058	1721.7
153.12663	1119.4
155.07008	1703.3
155.10719	1257.8
155.14249	1915.3
157.08566	8265.6
157.10109	6529.7
159.08015	4455.2
159.10127	5021.5
159.11655	11960.1
160.06064	1174.3
160.1196	902.9
161.09557	5399.2
161.13193	14038.4
163.11139	2098.0
163.14757	13064.8
165.0907	3289.3
165.12741	1445.5
165.16389	10431.1
166.16708	1109.2
167.10768	1350.8
167.14354	1230.6
169.10136	990.2
169.12244	1448.4
169.15857	1370.8
171.1033	1249.5
171.11597	7279.1
173.09653	3674.5
173.13184	9787.5
175.07481	894.9
175.09613	12631.5
175.11185	3652.4
175.14801	11640.1
177.09071	12371.0
177.12715	1431.8
177.16283	5117.1
179.10634	5657.5
179.14322	1489.1
179.17926	7855.3
181.15904	1410.8
183.11687	3327.5
185.09549	1075.5
185.1319	7508.2
187.14803	9783.0
188.12798	5408.8
189.09064	1017.5
189.11133	2098.4
189.12721	1340.2
189.16373	16747.8
191.10619	11078.0
191.17941	8514.4
193.12245	3234.2
193.19446	7990.7
195.11583	2987.0
197.13211	1202.8
197.15387	984.4
199.14789	5060.0
201.12785	912.4
201.16418	1668.0
203.10657	3482.7
203.12645	1142.6
203.14342	1208.9
203.17937	7717.9
203.28195	960.6
205.12117	1816.4
205.19423	8990.3
207.13794	1208.1
207.17429	8858.3
207.21065	3734.9
209.1897	922.2
211.11166	1034.8
211.14743	3682.6
211.20578	11630.9
213.12785	3281.8
213.16472	5762.6
215.14247	1298.4
215.17921	1649.8
217.12227	1804.0
217.15944	1397.3
217.19473	4109.3
219.13789	1092.5
219.21086	7366.2
221.18977	4175.2
221.22592	28062.7
222.22986	1196.4
225.16443	1079.1
225.18419	6099.1
225.21986	1130.0
227.14407	1208.8
227.17914	3068.2
228.20251	968.4
229.15868	940.2
229.19414	1669.3
231.13885	6122.1
231.1757	1230.4
231.21039	1538.3
233.15358	3992.6
233.18929	1148.3
233.22542	1495.6
235.2048	1731.7
237.16527	1044.1
237.18755	932.5
237.2189	1626.4
239.23665	118009.8
240.2401	12193.0
243.19347	1000.2
245.15306	3973.4
245.22639	5079.2
247.24197	17135.8
248.24434	1010.1
253.25156	1079.1
255.17458	1754.2
255.2101	1234.5
255.23334	1047.2
257.24738	63537.9
258.25021	5818.4
259.16998	3068.7
259.24234	3587.1
271.16882	1759.3
271.22433	6491.1
272.17514	1050.6
273.18478	6799.3
273.21777	1177.9
273.25858	1756.3
275.23486	775.0
283.26306	4464.8
287.27356	1195.9
291.19727	1228.7
297.24619	1030.4
299.27371	13698.7
301.25455	1357.9
301.2879	19439.9
303.26868	4149.1
305.28314	5645.0
312.29697	5418.5
313.25189	908.8
315.30267	3820.3
325.289	7036.6
329.28104	3136.5
331.2171	864.3
331.26056	1516.9
339.26605	1328.3
339.3035	1844.5
343.26379	2821.4
343.30096	7574.0
347.29437	3716.2
348.29794	860.6
349.27209	9663.6
355.29837	3114.5
356.29932	1008.6
357.27811	5362.8
357.31641	1173.9
361.21243	1552.0
361.31073	1750.1
365.30777	9945.6
366.30789	4390.4
367.28409	46585.1
368.28659	5746.4
374.30429	1667.3
383.25595	3069.4
383.29459	8725.3
383.33618	1783.3
384.29822	5166.0
385.31122	36812.2
401.27155	39358.6
401.31097	31674.8
402.22266	2634.2
402.26819	10663.0
402.3125	12906.2
403.23297	3519.4
403.27881	9979.0
403.32309	53773.8
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HC8
PEPMASS=402.356836
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -32.9537; buddy atomic difference: -3C, 5H, 1N, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HC8
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HC8
SCANS=1219
ADDUCT=[M+H]+
EXACTMASS=401.34953568
FORMULA=N/A
SPLASH=splash10-0f89-0393500000-019ee16e2fd9bd7c9d21
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
77.9326	20.0
84.73712	20.0
85.00085	20.0
85.02468	20.0
85.06319	228.0
85.30539	20.0
86.57151	20.0
88.02033	20.0
91.05267	160.0
93.07269	296.0
105.07261	216.0
106.08786	204.0
106.72153	20.0
107.08742	192.0
109.10682	260.0
110.58827	20.0
111.08012	208.0
114.10084	224.0
116.06718	168.0
117.05451	336.0
120.28128	20.0
120.35107	20.0
125.05693	228.0
125.55988	20.0
127.0815	168.0
129.05682	232.0
129.08394	304.0
133.06786	272.0
135.11812	184.0
143.10605	556.0
143.2464	20.0
144.07562	200.0
145.10089	244.0
146.01979	20.0
147.11845	152.0
148.61371	20.0
149.13522	224.0
150.24437	20.0
150.6516	20.0
151.07402	212.0
151.11205	184.0
155.13277	20.0
156.24655	20.0
159.11238	252.0
162.37135	20.0
163.15254	208.0
167.17908	272.0
170.09894	132.0
171.06744	180.0
171.09085	20.0
171.10905	236.0
173.13562	264.0
177.06316	128.0
179.10063	192.0
179.18312	172.0
181.12302	228.0
183.04645	200.0
184.08075	176.0
185.09363	128.0
185.65121	20.0
188.54727	20.0
189.1237	228.0
191.1028	132.0
195.11964	244.0
203.13699	108.0
203.17383	232.0
205.19646	140.0
207.17758	396.0
209.06473	108.0
209.15961	160.0
210.04898	108.0
211.15106	168.0
211.20306	204.0
213.72993	20.0
215.1302	144.0
215.86565	20.0
216.16953	176.0
217.16446	64.0
217.19083	244.0
217.47513	20.0
218.14995	224.0
219.21419	184.0
221.14343	164.0
222.6241	20.0
223.14943	200.0
225.12572	132.0
225.31964	20.0
226.22232	268.0
227.14366	128.0
227.38342	76.0
231.13704	140.0
233.19991	212.0
235.97993	20.0
239.24359	304.0
240.22859	192.0
240.25017	264.0
241.07361	212.0
241.18475	156.0
241.21872	144.0
241.25269	28.0
242.79289	20.0
243.15546	124.0
244.06462	164.0
244.21683	204.0
246.23105	116.0
247.10217	20.0
247.16469	252.0
249.16277	172.0
252.19707	192.0
253.71159	20.0
254.24869	268.0
255.22749	240.0
257.15262	168.0
259.09137	180.0
259.14899	164.0
259.68051	20.0
261.19482	184.0
263.26163	64.0
270.24475	192.0
271.15353	192.0
273.12607	148.0
280.26889	160.0
281.70184	160.0
281.77859	256.0
281.88541	88.0
282.27606	72.0
282.57339	72.0
283.14514	184.0
283.22864	176.0
283.26407	7036.0
283.40613	88.0
283.52328	100.0
283.61368	72.0
283.89389	124.0
284.02563	80.0
284.12048	160.0
284.26508	2008.0
284.37753	140.0
284.68942	52.0
285.18942	164.0
285.27338	68.0
285.39761	52.0
285.60925	76.0
285.76382	144.0
285.97559	136.0
286.15042	192.0
286.65173	100.0
286.73587	88.0
287.1777	180.0
287.94232	60.0
288.5296	44.0
289.13776	180.0
289.18991	160.0
290.16971	252.0
297.24738	272.0
297.29749	116.0
299.117	216.0
301.19046	228.0
302.17184	260.0
303.79059	112.0
311.33173	204.0
312.2128	196.0
316.72888	192.0
317.21024	148.0
320.67188	20.0
322.92218	20.0
323.00793	20.0
323.2402	188.0
324.30264	264.0
327.12631	152.0
327.27017	208.0
328.08347	136.0
329.24039	112.0
329.28729	220.0
330.17172	20.0
334.57898	20.0
337.70264	20.0
338.24356	124.0
345.16702	204.0
347.29108	208.0
348.27283	132.0
348.30994	192.0
349.17868	168.0
354.20807	192.0
355.34265	112.0
356.87332	20.0
357.32788	144.0
358.29059	228.0
360.18588	168.0
361.26578	176.0
363.17651	244.0
364.2457	120.0
365.25803	148.0
365.272	92.0
365.28787	176.0
366.27841	192.0
366.31647	164.0
367.30042	160.0
369.16049	132.0
369.32092	152.0
377.0054	20.0
382.2695	212.0
382.94223	20.0
383.28281	372.0
383.33325	228.0
384.26221	140.0
384.30118	264.0
384.35574	156.0
385.28732	196.0
385.36978	192.0
386.29916	268.0
388.50998	20.0
391.69443	268.0
397.30936	212.0
398.88806	108.0
399.25342	216.0
400.20737	132.0
400.25735	204.0
400.31476	352.0
400.87979	124.0
401.17041	108.0
401.22614	108.0
401.28427	208.0
401.31464	360.0
401.5408	108.0
402.18643	172.0
402.22629	140.0
402.26434	184.0
402.29443	92.0
402.35693	4668.0
402.40903	68.0
402.45758	60.0
402.56924	140.0
402.88043	60.0
403.21307	340.0
403.23965	448.0
403.28122	224.0
403.31537	168.0
403.36218	568.0
403.81873	44.0
404.05048	168.0
404.23999	132.0
404.34769	292.0
404.58212	80.0
405.16159	116.0
405.26065	2492.0
405.33023	316.0
405.40628	48.0
405.95486	112.0
408.06052	96.0
408.22919	100.0
408.60284	24.0
408.73547	160.0
412.84537	20.0
413.08777	20.0
413.44342	144.0
416.32251	80.0
419.16275	88.0
425.97879	164.0
426.24194	72.0
431.81744	20.0
435.71362	20.0
444.94965	136.0
457.81479	56.0
478.01245	20.0
482.55228	20.0
507.04938	20.0
507.22845	160.0
513.67841	20.0
515.88403	20.0
516.93671	20.0
526.28992	188.0
547.5249	32.0
556.34753	20.0
567.56372	20.0
575.00964	20.0
593.31116	20.0
600.27069	20.0
610.30707	172.0
619.23883	20.0
628.73883	20.0
630.11041	20.0
631.33368	20.0
647.36383	116.0
657.27002	20.0
670.35162	20.0
676.45984	128.0
687.66412	20.0
690.37769	364.0
694.42664	20.0
720.47302	20.0
725.54065	20.0
731.90015	20.0
732.51874	184.0
733.45532	20.0
739.32483	60.0
741.05023	20.0
744.12738	20.0
760.58429	20.0
760.65558	20.0
770.81635	20.0
794.86737	20.0
817.99103	20.0
836.64349	68.0
844.52271	20.0
854.16357	20.0
868.07721	20.0
870.01709	20.0
879.0415	40.0
885.96313	36.0
888.79987	128.0
912.03497	20.0
982.77856	20.0
993.71545	20.0
996.51245	20.0
1015.97351	20.0
1036.21143	20.0
1041.33105	20.0
1044.13635	20.0
1044.42554	20.0
1053.05896	20.0
1099.65833	60.0
1125.79309	20.0
1138.06653	20.0
1173.37195	20.0
1240.40698	20.0
1274.75415	20.0
1299.73254	20.0
1360.43665	20.0
1378.20276	20.0
1401.6012	20.0
1408.18091	20.0
1419.7981	20.0
1438.51941	20.0
1447.70288	20.0
1489.41333	20.0
1564.72632	20.0
1569.42456	20.0
1584.70129	20.0
1627.31628	20.0
1638.7887	20.0
1657.49707	20.0
1703.41931	20.0
1703.83777	20.0
1783.96423	20.0
1839.55835	20.0
1912.67126	20.0
1942.07532	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HC9
PEPMASS=403.235077
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -32.0754; sirius atomic difference: -5C, -12H, 4N, -1O; buddy atomic difference: -5C, -12H, 4N, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HC9
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HC9
SCANS=1220
ADDUCT=[M+H]+
EXACTMASS=402.227776904297
FORMULA=N/A
SPLASH=splash10-0udi-0018900000-5e31e0de1667c71f18d3
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap Velos
IONIZATION=ESI
CHROMATOGRAPHY=LC
111.04381	3.8
187.18636	5.0
199.25024	10.1
202.23996	2.9
215.13141	15.2
217.15988	10.8
219.19858	3.1
223.15521	3.6
230.91306	6.4
235.11542	15.0
243.05435	3.8
248.09073	7.5
255.20929	6.4
267.32034	14.5
269.1268	23.4
271.05124	78.6
271.82974	3.1
277.29944	19.0
281.27554	13.6
283.44446	3.8
287.22202	6.9
289.35101	17.3
296.41153	4.6
297.29535	20.6
299.38739	12.5
301.20795	5.4
302.23672	4.6
307.40302	3.7
315.40054	3.6
316.26678	317.2
317.23926	89.6
320.38123	14.4
321.34708	104.6
322.11374	8.6
329.28653	55.2
330.29041	30.5
331.25781	6.7
336.03854	8.4
343.1633	27.2
345.25858	32.5
346.30478	390.2
347.28775	104.9
355.08304	5.6
359.24573	26.7
360.35651	13.3
361.30441	6.3
365.371	7.1
367.55725	4.5
369.36301	9.8
371.52725	31.2
373.27289	18.0
374.50552	9.5
385.14944	52.5
387.1257	19.4
400.66	3.3
403.40192	1367.2
404.30789	88.9
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HCA
PEPMASS=403.24
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -32.0705; buddy atomic difference: -11C, -12H, 8N); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HCA
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HCA
SCANS=1221
ADDUCT=[M+H]+
EXACTMASS=402.2327
FORMULA=N/A
SPLASH=splash10-000i-0249000000-d768daf6cc9819caa474
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap Velos
IONIZATION=ESI
CHROMATOGRAPHY=LC
88.1409	14.8
89.20947	5.4
93.24644	10.8
94.95737	17.8
97.07587	26.9
99.13501	59.6
101.12279	16.7
102.07061	6.0
107.15897	10.6
109.23408	12.0
110.10307	10.3
111.06911	15.6
113.06307	29.3
114.10564	12.1
115.47937	8.9
116.13754	6.8
119.27249	6.1
121.20259	14.2
123.15154	94.3
124.20905	3.6
125.07121	17.1
127.0795	11.0
132.93492	10.9
134.2009	4.0
135.18175	18.2
137.08539	33.2
139.17215	8.3
140.20593	21.7
141.2419	23.6
142.13354	10.9
143.07237	18.0
145.98547	6.0
147.06384	5.2
149.18541	14.6
151.15915	39.8
153.02751	11.5
154.3237	7.4
155.20438	9.1
155.9722	4.8
157.03558	18.1
157.95651	11.8
159.2216	6.5
163.16348	11.0
165.11978	26.2
167.06143	14.8
168.14053	6.9
169.07196	54.4
170.21114	6.7
171.06357	13.2
172.07066	3.5
173.37971	13.7
175.13393	22.9
177.05099	17.3
179.13501	21.0
179.89429	3.8
181.08478	33.5
181.99176	7.9
183.1308	16.8
185.12137	7.5
189.08423	20.6
191.23642	7.7
191.97375	15.8
193.1322	35.3
195.13272	47.7
196.25143	22.3
197.10117	68.9
199.03085	15.0
201.12927	19.4
203.25858	8.9
205.01651	12.8
207.06204	15.8
209.27893	6.8
211.1087	59.5
212.44833	7.8
213.20648	31.0
214.0679	8.2
215.2851	16.5
217.2308	34.3
218.22275	2.5
219.11069	25.1
225.19733	22.8
227.06879	12.8
229.12692	16.8
230.17282	11.6
231.3735	25.0
232.32391	15.4
233.14395	17.7
235.17581	25.5
237.28943	31.2
239.21017	49.0
241.35751	13.8
243.21494	42.1
244.20746	10.0
245.33395	15.1
246.06586	12.9
248.18854	7.8
249.29929	28.5
251.43973	3.4
254.00656	11.0
255.15793	89.1
256.01141	3.8
257.15399	28.1
259.22794	24.0
261.17444	20.8
263.21225	29.0
265.17133	17.5
265.81073	6.5
267.11874	27.6
269.1521	33.5
270.19812	13.1
271.18857	75.4
272.28262	12.4
273.29822	38.6
275.18176	26.9
277.25174	21.7
279.05658	9.2
281.16183	9.8
282.45172	15.7
283.19156	120.3
284.32471	31.2
285.13239	25.6
285.85861	5.3
287.32013	21.2
289.19604	28.8
290.30508	5.3
291.12796	13.3
293.17682	9.1
295.3894	15.4
296.32764	3.4
297.22934	46.2
298.29279	30.0
299.17136	39.7
300.9942	16.1
302.70792	8.8
303.31534	16.9
305.06714	76.3
307.46442	11.0
309.26108	10.1
311.21527	52.4
313.16025	26.4
314.30591	6.3
315.12772	40.4
317.61639	18.2
318.28442	7.4
319.23553	4.4
323.5889	22.6
324.40851	5.9
325.34406	20.2
326.29575	81.5
327.27042	41.2
328.58011	50.6
329.28455	136.5
331.31027	13.2
332.24783	5.2
333.33667	7.2
335.26678	12.0
339.17773	28.2
340.33621	20.5
341.3772	27.3
342.53668	7.2
343.27921	136.7
344.62109	35.3
345.26773	43.7
347.28784	25.5
348.64984	8.5
350.32144	4.1
352.30392	9.8
355.27225	8.4
357.17383	157.5
358.27591	62.1
359.29422	98.8
360.38904	7.0
362.13971	10.2
366.58322	26.0
367.27112	100.0
368.23425	126.9
369.24487	11.4
371.30606	23.3
373.21405	7.7
374.24475	11.8
375.2569	39.8
380.15097	10.5
384.48264	131.8
385.24847	666.8
386.14423	665.1
386.9501	26.8
394.81766	18.5
402.33499	100.6
403.24661	34.9
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HCB
PEPMASS=403.283837
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -32.0267; sirius atomic difference: -1C, -4H, -1O; buddy atomic difference: -1C, -4H, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HCB
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HCB
SCANS=1222
ADDUCT=[M+H]+
EXACTMASS=402.276537254018
FORMULA=N/A
SPLASH=splash10-0pka-3932000000-3489f5bc1ba5cf9106de
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
53.00256	917.0
55.01808	1242.8
55.05452	15868.7
57.03121	925.7
57.03371	5991.8
57.07015	57373.1
59.04937	1198.8
60.04453	778.5
60.06141	741.2
67.05431	11246.9
69.03358	5724.0
69.06995	44764.7
70.07333	1112.1
71.04913	5466.9
71.08555	64004.0
72.00419	813.2
72.08858	3060.3
73.065	826.0
79.05418	8466.6
81.06985	64395.1
82.07315	1701.6
83.04902	6476.6
83.08546	44541.7
84.08878	1452.5
85.0648	4795.3
85.10113	13919.7
87.04413	6617.5
88.04745	905.9
89.05956	6934.6
91.05405	5953.9
93.0698	24316.4
95.04913	3865.9
95.08546	66772.3
96.08881	5285.7
97.02872	962.3
97.06457	7392.8
97.10121	32972.7
98.10421	1091.2
99.044	3712.7
99.08021	4082.6
101.05962	7932.0
103.03905	820.1
105.06976	22088.3
105.07641	1183.0
107.0489	1132.5
107.08546	58593.8
108.08891	4244.2
108.44268	815.1
109.06469	5060.6
109.10112	49423.1
110.10444	1342.0
111.04392	6805.9
111.0804	15926.8
111.1168	13759.2
111.53445	764.3
112.04743	1000.5
113.0597	11963.7
113.09562	1343.1
113.13226	3323.1
115.03888	5211.6
115.07527	1822.7
117.06983	4607.5
119.07742	1516.8
119.08541	24964.8
120.08871	1719.4
121.06467	38364.4
121.10113	28341.2
122.06822	1706.9
122.10435	1342.5
123.0804	10631.8
123.11671	20851.2
123.12497	1298.8
124.11978	1727.7
125.05989	1450.4
125.09601	124603.4
125.13232	3361.5
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127.11198	2925.8
128.07089	885.7
129.05461	6091.8
129.06961	1462.3
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130.0576	1057.7
131.08554	19231.6
132.08891	997.7
133.08531	3306.8
133.10117	29827.3
134.10443	1555.7
135.08054	5965.2
135.11673	33111.1
136.11998	1981.7
137.05963	5100.6
137.09625	3438.3
137.13254	11051.1
137.63518	981.0
139.07533	8921.8
139.11172	1921.8
141.05423	1035.8
141.0903	1519.5
143.07037	2033.4
143.08553	12337.8
144.16557	802.2
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146.10448	1641.7
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147.08031	5492.9
147.1167	24827.8
149.02324	109434.8
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149.13228	20124.9
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151.11125	1436.8
151.14793	7905.4
153.09061	3355.2
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155.10611	963.6
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158.10477	1086.3
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161.08334	1309.1
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162.1355	3543.5
163.07501	3913.6
163.11194	10843.7
163.13831	766.1
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164.15202	1240.6
165.09067	5017.4
165.12639	890.2
165.16373	8141.5
167.03392	5723.2
167.07031	6103.9
167.1067	1790.3
169.10094	5537.7
171.11665	11356.6
173.0959	2069.1
173.13197	10648.8
174.13603	1040.7
175.09627	5169.3
175.11166	8293.3
175.14792	19942.1
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177.0905	6948.6
177.12657	8202.7
177.16362	8146.1
178.13054	952.8
179.10655	4435.0
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180.18239	1033.3
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181.101	1719.0
181.12221	1017.8
183.11748	6989.6
185.08078	1593.1
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185.11012	874.2
185.11569	993.4
185.13229	15134.8
186.13512	1046.0
187.11157	5752.6
187.14806	12403.9
188.1281	1154.8
189.0909	4095.3
189.11278	957.2
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189.16364	12893.2
190.04927	1945.1
191.10629	8333.1
191.14331	4504.9
191.17892	8866.4
193.1218	2071.5
193.19583	1714.2
195.06575	6076.2
195.10121	1521.6
195.11682	3834.5
197.13216	3711.7
199.11156	10229.1
199.14758	16547.6
200.15103	1442.4
201.1272	5054.1
201.1642	6730.0
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203.12413	1486.0
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203.17952	8093.3
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207.10075	2113.8
207.13792	1143.7
207.17511	1304.4
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209.13333	6067.6
211.14714	3639.4
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215.14325	1935.2
215.1805	6759.4
217.12346	7419.3
217.15887	14528.7
217.19479	6054.6
218.16119	929.8
219.13779	3574.7
219.21043	5204.8
221.1165	1948.3
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227.10744	1167.7
227.14334	13266.4
227.17847	3405.5
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229.15913	2963.8
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231.21071	3594.6
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237.16408	1571.7
239.17885	1956.1
241.15811	2070.2
241.19453	3650.9
243.19205	11657.0
243.21498	1662.5
244.19836	1412.0
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245.15352	19983.0
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246.15736	1903.7
246.22929	4579.6
247.13033	1060.7
247.16978	1438.9
247.2417	17210.1
248.24481	1935.8
249.14745	1827.8
251.17871	1098.2
251.23761	1007.3
255.13731	3989.3
255.17453	3701.3
255.21075	5177.6
257.15131	913.4
257.18832	1218.6
257.20877	6274.3
259.13177	1722.2
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263.16382	3615.0
265.19373	1629.7
269.19058	1282.8
269.22556	4294.1
271.24203	22264.0
272.24564	1611.6
273.14771	4630.0
273.25742	103027.4
274.2608	14975.5
275.20163	1023.7
283.16946	1050.2
283.20508	3107.6
283.26324	5146.3
285.25751	960.8
287.16656	1042.8
287.19849	1089.1
287.27325	3793.9
291.15918	1375.9
295.24402	1359.7
297.22665	996.6
297.25653	8324.5
301.17969	2007.5
301.21579	2003.2
301.25421	1570.5
301.28738	2255.5
311.23706	1630.7
311.27277	22588.6
312.27609	4178.4
313.25278	1693.0
313.28888	3497.1
315.26752	8237.4
321.25504	7798.0
322.26111	1333.4
329.21136	990.0
329.24808	1640.9
329.28323	35418.1
330.28687	5295.1
331.29944	4841.5
339.26773	18834.4
339.30621	1285.6
340.27103	4871.7
341.24615	1579.3
343.26248	3518.7
347.29373	3223.9
349.27527	950.5
357.27823	73190.4
358.27975	11759.1
361.21317	1429.0
361.28052	4293.2
362.21689	916.2
367.26389	6969.3
369.26291	963.4
375.28845	21231.6
376.29346	1649.2
384.33496	1538.9
385.27032	26116.2
386.27478	4312.8
402.26318	1572.2
402.33926	4158.8
403.28366	103989.1
404.28265	20345.3
404.35785	1834.9
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HCC
PEPMASS=403.28389
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -32.0266; sirius atomic difference: -7C, -4H, 4N; buddy atomic difference: -1C, -4H, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HCC
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HCC
SCANS=1223
ADDUCT=[M+H]+
EXACTMASS=402.27659049
FORMULA=N/A
SPLASH=splash10-008m-2940000000-6d35fd7f0a079604d329
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
45.30364	248.0
47.88074	132.0
49.47662	232.0
50.45293	268.0
53.97654	228.0
56.16807	172.0
61.28888	276.0
61.55368	176.0
63.62913	208.0
63.92594	120.0
63.95773	156.0
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68.33276	212.0
68.78531	144.0
68.96014	148.0
69.36014	204.0
71.56227	136.0
72.27186	168.0
73.46797	128.0
74.139	288.0
75.03674	296.0
75.88272	108.0
76.77177	208.0
77.04784	432.0
79.06152	280.0
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80.45281	216.0
81.07714	448.0
81.09052	284.0
82.52687	196.0
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84.38068	192.0
85.83287	152.0
86.13329	248.0
86.85049	196.0
87.03397	288.0
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91.06198	1060.0
92.06478	260.0
93.07606	716.0
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95.06004	244.0
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100.18723	256.0
100.43607	148.0
101.96368	168.0
101.98174	252.0
103.77802	208.0
105.07529	1176.0
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106.0787	212.0
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108.07166	192.0
108.09789	300.0
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110.07276	200.0
111.1179	176.0
113.06656	272.0
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116.46062	196.0
117.07767	540.0
117.09856	240.0
118.07907	220.0
118.99466	188.0
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120.08996	184.0
120.1466	192.0
120.43436	232.0
120.93003	280.0
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122.11544	156.0
123.08601	216.0
128.44667	168.0
128.84798	156.0
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130.07745	272.0
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131.75671	164.0
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133.10565	996.0
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134.11031	244.0
134.83406	272.0
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137.29871	188.0
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145.10562	1916.0
145.33655	92.0
146.1149	260.0
147.12318	724.0
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149.10168	208.0
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150.10776	196.0
150.13698	244.0
150.28314	132.0
150.64644	112.0
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153.07387	216.0
153.09599	136.0
154.85707	152.0
155.06491	160.0
155.0923	488.0
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156.11618	268.0
157.104	624.0
159.08313	680.0
159.12401	652.0
159.43683	96.0
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162.34383	116.0
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177.16565	408.0
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187.1106	260.0
187.14755	384.0
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201.13025	180.0
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223.14745	464.0
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224.15019	188.0
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237.16011	492.0
238.16408	164.0
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239.19011	264.0
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242.205	188.0
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243.18355	172.0
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251.177	396.0
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328.20938	156.0
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330.24722	200.0
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1930.20642	200.0
1938.05688	188.0
1945.86267	208.0
1967.34277	184.0
1976.65552	240.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HCD
PEPMASS=403.305665
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -32.0048; sirius atomic difference: -8C, -4H, 6N, -1O; buddy atomic difference: -4C, 1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HCD
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HCD
SCANS=1224
ADDUCT=[M+H]+
EXACTMASS=402.29836533
FORMULA=N/A
SPLASH=splash10-00di-1958500000-4f1f422c9af9b005ad0e
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
75.33154	20.0
75.53876	20.0
75.86397	20.0
77.12465	20.0
79.98983	20.0
85.58426	20.0
85.92118	20.0
86.17016	20.0
86.37329	20.0
86.90441	20.0
87.19193	20.0
87.2885	20.0
89.43961	20.0
91.63973	20.0
93.07082	196.0
95.08599	180.0
96.63351	20.0
96.82515	20.0
98.08324	20.0
98.36304	20.0
100.12183	288.0
101.44514	20.0
106.44956	20.0
107.0535	180.0
108.79466	20.0
113.1974	20.0
114.28303	20.0
117.23064	20.0
124.5308	20.0
124.6573	20.0
127.06174	20.0
127.08415	20.0
127.11553	184.0
131.77971	20.0
132.54312	20.0
133.88094	20.0
139.3111	20.0
141.97545	20.0
142.30966	20.0
143.05301	20.0
147.11446	112.0
149.73282	20.0
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154.6702	20.0
157.427	20.0
163.03143	20.0
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166.48424	20.0
171.13695	2148.0
171.52161	52.0
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172.13864	184.0
172.99072	100.0
173.1398	200.0
173.24969	76.0
173.36748	104.0
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179.07874	20.0
180.07251	20.0
180.38213	20.0
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HCE
PEPMASS=403.31735
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -31.9932; sirius atomic difference: -5C, -4H, 1B, 5N, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HCE
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HCE
SCANS=1225
ADDUCT=[M+H]+
EXACTMASS=402.31004977
FORMULA=N/A
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MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
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CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
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PEPMASS=403.356936
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HCF
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HCF
SCANS=1226
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EXACTMASS=402.34963605511
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MS2_EXPLAINED_INTENSITY=N/A
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385.34622	75185.5
403.35696	68828.4
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HCG
PEPMASS=403.356255
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -31.9542; sirius atomic difference: 1C, 4H, -3O; buddy atomic difference: 1C, 4H, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HCG
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HCG
SCANS=1227
ADDUCT=[M+H]+
EXACTMASS=402.348954577637
FORMULA=N/A
SPLASH=splash10-0udi-5942300000-535b6aee82bee73172e0
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
41.03838	126.0
43.05552	232.8
43.1218	10.1
46.06609	112.0
55.05331	174.7
57.06859	94.6
58.07286	70.6
67.05405	89.0
69.07027	874.1
69.44404	37.9
71.08599	539.8
71.13188	10.1
79.05238	86.7
81.07076	401.8
81.25597	23.0
85.06299	58.5
85.10183	236.8
88.07693	54.4
93.07103	307.8
95.04736	112.0
95.08693	201.0
95.35203	9.0
97.06449	100.1
97.10028	342.8
97.86444	23.2
101.05659	91.0
105.06923	130.8
107.00642	138.4
107.08448	297.1
109.10072	107.6
111.07661	50.1
111.1146	258.4
111.1535	14.4
117.06322	35.4
119.08398	269.4
119.12658	5.0
121.06213	188.0
121.09946	187.5
121.31134	17.0
123.11456	457.6
123.14967	14.2
123.62807	42.2
131.08032	74.6
135.11705	535.2
135.16324	15.1
135.43123	26.0
136.03891	13.1
137.52472	44.8
139.1082	159.5
139.15115	8.0
144.22585	15.0
145.00798	115.0
145.09669	183.2
147.11148	233.9
149.0898	28.2
149.13072	590.4
151.14789	489.9
157.09875	62.6
161.12959	90.4
161.47177	35.5
163.14417	303.5
165.16077	19.1
166.05734	76.7
171.11382	95.1
171.15369	5.1
171.95421	125.2
175.10701	79.0
177.1655	156.1
178.1292	151.4
179.13887	54.9
179.17604	93.6
181.12164	31.1
185.10468	111.2
187.14471	112.7
189.11859	106.6
189.16606	118.0
190.16719	137.7
191.1378	139.2
191.17816	117.3
193.12189	163.3
193.52324	14.1
195.12576	177.6
199.14812	129.0
201.12466	102.1
201.1617	172.8
203.25533	36.4
204.13429	125.9
205.19067	82.7
207.13445	22.0
207.20752	142.0
209.14984	177.9
215.17021	39.7
219.99397	83.5
221.15169	87.8
227.13583	28.1
229.1617	28.3
231.20964	91.8
235.17177	350.0
241.19437	72.4
246.22388	122.9
247.24336	126.0
247.59769	9.0
249.18663	78.4
249.25844	79.0
249.58363	63.7
249.73695	22.2
255.203	140.6
261.25482	176.7
261.50601	44.2
262.24527	203.6
262.29852	10.0
263.20422	120.1
265.80392	106.3
266.11478	116.1
269.23285	32.1
273.10718	29.2
273.53516	18.3
275.25467	31.8
275.27841	16.4
277.2056	77.0
277.70349	27.4
277.90488	29.3
279.01846	99.1
279.4227	17.6
281.24506	18.2
281.80457	64.3
287.23969	91.0
291.22952	216.4
292.23233	138.1
298.93396	20.8
299.20276	15.2
303.42474	16.5
305.24252	259.3
307.26276	79.2
319.26959	86.5
319.65765	9.0
320.25967	109.8
321.27774	36.7
329.23407	28.1
329.28619	78.5
333.27603	391.6
333.33646	22.3
333.72278	27.2
343.22546	170.1
343.34042	58.0
344.10773	46.2
347.29648	61.9
350.2764	8.0
353.1329	27.1
357.21225	83.8
357.3288	37.3
367.26376	88.1
367.36554	70.2
367.94293	11.0
385.26028	100.3
385.30927	226.4
385.34607	172.5
403.09616	71.8
403.21805	148.5
403.28403	228.1
403.35342	1634.9
403.42657	15.1
403.52689	28.6
403.64026	38.2
403.97424	60.8
404.35516	369.7
404.44003	5.2
404.9787	26.0
405.30972	28.3
406.37399	12.9
406.98325	22.2
421.19919	59.2
421.91309	23.9
438.91965	37.2
516.80298	36.6
1032.98523	23.1
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HCH
PEPMASS=403.357322
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=40.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -31.9532; sirius atomic difference: 1C, 4H, -3O; buddy atomic difference: 1C, 4H, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HCH
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HCH
SCANS=1228
ADDUCT=[M+H]+
EXACTMASS=402.35002224
FORMULA=N/A
SPLASH=splash10-0zg0-4931100000-a5f246b3d37fcc8f4ef3
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=FT
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
51.2049	2170.3
53.00298	2694.1
55.05492	44109.2
57.03421	8311.7
57.07056	308622.9
57.95549	2804.3
58.07394	3458.5
59.04979	6319.5
59.27988	2417.1
61.71111	3071.1
64.16215	3424.6
64.73241	2253.4
64.90761	3000.3
67.05482	42596.2
69.03421	3809.0
69.07048	64546.8
71.04974	8536.4
71.08611	238142.9
71.0883	9398.3
73.04742	9513.1
73.06526	5424.3
75.59023	2578.1
77.94535	2341.3
79.02178	7544.4
79.05476	20499.0
80.05819	3033.1
80.78619	2300.4
81.0704	94537.7
81.07241	4122.6
83.04961	4366.8
83.08604	46757.3
83.24661	3108.4
84.22253	2986.8
85.06523	5847.5
85.10166	145955.5
85.10426	9108.4
87.08084	4061.3
89.52822	3110.6
91.05466	25997.6
91.05784	29396.9
93.07031	42028.2
94.41161	2540.3
94.42245	3500.2
95.04959	12197.2
95.08594	110446.7
95.56182	2730.7
96.08933	4046.8
97.06528	6131.2
97.10158	32266.6
99.08092	4744.4
99.11723	11955.5
101.09663	5772.2
104.13538	2548.7
105.07024	79737.7
105.07333	3748.7
106.59419	3167.4
106.86682	2481.3
107.08587	77595.5
109.06506	31895.7
109.10149	88674.9
110.10514	2680.5
111.08077	13448.9
111.11713	16153.4
113.0601	3980.8
113.09647	3362.4
113.13284	8082.8
115.11196	7005.2
117.07014	5808.3
119.08569	93049.7
119.08803	6300.3
121.06503	7136.8
121.1013	67963.7
121.10358	4842.4
123.08056	63736.5
123.11694	50039.5
125.05981	3798.5
125.09622	3407.9
125.1326	7894.1
127.14835	3776.8
129.01848	10769.0
129.07014	2586.9
131.08553	23432.5
133.10118	129796.2
135.08041	120724.5
135.11682	24756.4
136.12029	2806.1
137.01857	5178.4
137.05966	49587.7
137.09604	62390.8
137.13249	14733.9
139.07538	11105.9
139.2251	4085.4
139.84386	2755.7
141.16376	4985.4
142.0778	2972.0
143.08562	6394.9
145.10114	23770.8
147.08032	17258.1
147.11676	106693.8
149.04471	4386.6
149.09605	188552.6
149.13242	16797.7
151.07536	52619.4
151.07877	4153.0
151.11168	73455.2
155.07011	4228.5
155.17923	3712.1
155.32706	2741.7
157.01299	4702.2
157.04294	2742.8
157.10114	17552.5
159.11673	15456.4
160.68474	2702.8
160.87508	2660.3
161.09601	126391.2
161.13243	87319.7
162.10345	2843.7
163.11165	71851.3
163.11526	4007.2
163.14815	9411.2
165.091	37002.6
165.12732	28012.0
165.16386	2739.0
167.05521	15672.1
168.05522	8180.1
169.19443	2566.1
171.11659	12174.9
171.13779	16395.9
173.13275	13209.4
173.13663	2859.3
175.11174	114598.2
175.14818	41894.9
176.11522	3774.3
177.12735	77149.1
177.16393	4237.9
179.10664	93527.2
179.14307	9943.3
179.17955	3555.8
181.12215	2776.7
184.07335	2746.2
185.13283	5777.9
187.14815	7353.7
188.91978	2834.2
189.12733	94107.5
189.16376	25071.7
191.14301	27254.9
193.12231	110268.6
193.15875	5926.2
196.02789	3307.3
199.14845	4661.9
199.20573	3578.3
201.16402	3123.8
201.57686	2688.1
203.14311	49152.8
203.17947	19502.0
205.15874	13508.3
207.13792	68022.2
207.17441	2785.8
209.03546	2804.4
213.16386	5704.6
215.17976	2973.5
215.73418	2819.2
217.15872	32264.3
217.1951	12627.5
219.17458	10415.7
221.08504	3030.5
221.15355	49741.0
221.1899	3112.3
225.04271	27731.5
226.04189	22218.5
227.04012	3786.6
227.23714	3368.3
231.17432	30630.3
231.21088	11611.0
233.19026	7472.9
235.16917	60751.9
235.20581	3271.3
239.0948	22816.2
240.09464	13337.9
241.09157	4282.5
245.1899	31266.5
245.22629	6217.1
247.20567	2881.4
249.18484	73232.0
255.21042	2874.8
259.20563	26918.9
259.24225	4972.5
261.25818	4590.0
263.20047	82005.8
273.22122	23553.9
273.25739	4714.3
276.27695	4236.7
277.21619	92979.0
287.23676	18274.9
287.27353	5045.2
291.23169	82824.3
292.23553	3327.2
294.28729	13203.4
295.10318	8845.1
296.10251	16029.9
297.10089	4982.1
299.06195	6051.0
300.06204	6042.8
301.25296	14868.2
301.2887	2891.4
305.24734	67858.5
315.26791	14244.0
319.26297	52925.5
327.3046	3761.2
329.24258	5721.4
329.28384	17956.2
333.27863	61322.1
343.30035	3001.2
345.31564	9920.0
347.29437	68421.2
347.30545	3821.9
357.35104	13421.0
361.31061	6465.8
367.33661	9905.2
368.32471	9275.3
372.79343	2891.6
385.34659	185653.9
403.27994	3919.4
403.35757	498290.3
404.3602	12601.3
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HCI
PEPMASS=403.357147
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=50.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -31.9534; sirius atomic difference: 1C, 4H, -3O; buddy atomic difference: 1C, 4H, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HCI
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HCI
SCANS=1229
ADDUCT=[M+H]+
EXACTMASS=402.349847216797
FORMULA=N/A
SPLASH=splash10-0udr-0797400000-1c41c900648049b7347b
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap Velos
IONIZATION=ESI
CHROMATOGRAPHY=LC
95.08541	995.1
97.1009	990.9
99.11678	249.8
100.83415	121.4
100.83944	132.3
101.09787	139.7
107.08517	438.9
109.10119	1270.6
111.11676	818.6
119.08547	675.8
121.10094	700.3
121.55259	174.2
123.08088	368.9
123.11682	963.3
123.24824	125.6
125.13189	309.8
130.91513	130.5
133.10129	1093.0
135.08055	2034.6
135.11684	592.9
137.05963	588.9
137.09613	610.6
137.1324	670.5
139.07571	379.0
139.14827	162.6
140.1015	167.0
143.14211	173.5
145.10188	324.2
147.07811	143.6
147.11699	1492.8
149.09621	5980.8
149.13269	692.4
151.07568	1553.3
151.11191	962.0
151.14893	331.7
151.38805	138.0
159.11664	483.5
161.09621	4581.1
161.13242	1670.6
163.11185	3725.0
163.1478	594.2
165.09125	1544.3
165.12769	903.0
165.16415	280.1
171.11671	313.7
173.13248	540.9
175.11194	5589.3
175.14813	1584.5
177.12753	4162.3
177.16408	404.0
179.10678	6572.7
179.14383	462.7
179.17725	210.8
182.06346	140.8
183.11736	646.8
185.13225	341.2
187.14806	446.1
189.12766	5198.5
189.16402	1161.7
191.14333	2070.0
191.17986	259.7
193.12259	9554.7
193.16306	189.9
197.13289	466.5
199.14731	255.7
201.16472	373.9
203.1431	3626.4
203.1801	955.3
205.15865	1165.3
205.19626	193.3
207.13826	7069.4
213.1653	238.3
215.17944	195.3
217.15883	3233.5
217.19562	1030.8
219.17441	778.1
219.21123	287.4
221.15385	6347.0
221.19319	215.7
227.17899	348.6
231.1748	3382.8
231.21086	641.3
233.18945	683.5
235.16962	7217.6
235.24432	211.5
241.19469	256.5
245.19032	3634.2
245.22694	593.6
247.20677	493.3
249.1852	8083.5
249.22238	216.6
255.20967	154.5
259.20618	3305.7
259.24231	565.4
261.22159	391.7
261.25943	189.3
263.20099	9713.8
265.20123	157.9
271.0719	212.8
273.22147	3036.4
273.25623	356.5
275.2395	227.6
277.21667	9467.3
277.25107	129.1
281.09152	215.5
282.07925	305.8
287.23706	2323.8
287.27414	282.4
289.25372	306.6
291.23215	8305.1
291.26523	455.4
296.09204	508.9
297.08713	1802.9
298.09473	731.0
299.10144	548.2
301.25323	2226.3
301.28802	319.3
303.26944	271.9
305.24783	6685.2
313.11993	944.8
315.0986	498.8
315.26849	2064.2
316.1066	543.3
317.28235	213.1
319.26385	5851.8
325.08237	1782.9
327.30496	1077.6
329.28464	2912.8
330.08463	729.7
331.09396	645.3
333.27905	6051.1
335.07187	205.2
339.09933	334.3
343.09305	2105.1
343.30139	407.3
345.31558	1633.4
347.29523	6457.6
352.78134	147.3
353.07822	603.0
357.10965	844.9
357.35147	1474.9
361.31198	661.0
367.09143	415.8
367.3363	1300.0
371.08716	522.8
375.11743	311.9
375.36151	506.5
385.10361	3837.1
385.34695	19585.4
402.1843	750.9
402.34357	2191.6
403.11649	7469.8
403.18884	1870.1
403.31638	4891.8
403.36206	31512.3
403.4422	397.2
403.46063	277.9
403.4892	303.6
403.508	185.7
403.56284	205.8
404.08313	463.7
404.19864	558.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HCJ
PEPMASS=403.357056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -31.9534; sirius atomic difference: 1C, 4H, -3O; buddy atomic difference: 1C, 4H, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HCJ
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HCJ
SCANS=1230
ADDUCT=[M+H]+
EXACTMASS=402.34975566
FORMULA=N/A
SPLASH=splash10-0udi-1943500000-d442361b456f5843d64d
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
70.0012	260.0
70.49103	224.0
70.63155	296.0
70.92564	244.0
71.04617	472.0
71.08586	508.0
71.20718	160.0
71.85447	304.0
71.87132	124.0
72.56564	140.0
73.65687	264.0
73.96258	256.0
74.66346	264.0
75.07111	288.0
75.11417	132.0
75.20896	208.0
75.60299	460.0
75.79625	164.0
77.04223	504.0
77.81538	208.0
78.0523	164.0
78.23681	220.0
78.36522	272.0
78.60473	220.0
79.05216	600.0
79.07601	172.0
79.40515	236.0
79.5682	124.0
80.33964	216.0
80.48938	204.0
80.91619	200.0
81.06856	3076.0
81.31903	232.0
81.69053	188.0
81.85411	204.0
82.07728	360.0
82.92953	184.0
83.04845	1296.0
83.08573	1452.0
83.3319	284.0
84.05024	276.0
84.682	284.0
84.96578	268.0
85.02626	212.0
85.06355	964.0
85.22434	220.0
85.42449	136.0
85.54948	216.0
85.59177	296.0
85.94709	156.0
86.24516	384.0
86.65068	136.0
87.38129	244.0
88.56712	340.0
88.64571	240.0
88.99606	136.0
89.31514	176.0
89.37714	128.0
89.90601	80.0
90.04743	172.0
91.0519	240.0
92.43042	264.0
93.0698	1968.0
93.23486	204.0
93.3251	168.0
93.50763	100.0
94.0023	160.0
94.0158	192.0
94.07556	276.0
94.24146	108.0
95.08472	9172.0
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HCK
PEPMASS=403.361191
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -31.9493; sirius atomic difference: 1C, 4H, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HCK
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HCK
SCANS=1231
ADDUCT=[M+H]+
EXACTMASS=402.353891423056
FORMULA=N/A
SPLASH=splash10-000i-3933100000-731eba94596521e37dd1
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive Plus
IONIZATION=ESI
CHROMATOGRAPHY=LC
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85.96948	2109.0
89.06156	2583.8
95.08718	14067.9
97.10286	19475.7
97.75696	3040.2
99.11843	11505.0
105.07138	2420.0
107.08717	6605.9
109.06646	4003.4
109.10287	12286.9
110.25495	2204.6
111.04564	14076.2
111.08202	3596.8
111.11835	15018.6
113.13391	7378.7
119.0871	4321.9
121.10301	8182.2
123.08179	13631.2
123.11816	6443.6
125.06117	10976.0
125.13428	5985.9
127.14934	5774.9
131.08665	3723.7
133.10268	6261.6
135.08192	40404.8
135.11815	6261.0
137.06133	318331.8
137.09683	4872.4
137.13405	4292.2
139.07651	2866.7
139.15012	3577.2
141.1651	3871.4
143.08751	3540.5
145.10306	4447.3
147.1187	10974.0
149.09789	68335.8
149.13409	5165.3
151.0768	15070.0
151.11375	2870.7
151.15009	6368.0
157.10304	6027.9
159.11862	3947.8
161.09795	49797.2
161.13435	20024.2
163.11351	29499.9
163.14998	7508.4
165.09322	16145.6
165.13	4956.8
169.19698	2564.2
171.11926	10926.2
171.13994	6638.4
173.13512	4606.4
175.11372	42292.9
175.13628	2449.7
175.15018	8753.0
177.12939	52706.8
177.16586	4301.7
179.10878	21650.7
179.14467	3365.4
185.13521	4395.5
187.1496	4452.6
189.12968	36832.8
189.16602	6480.5
191.14545	21105.7
191.18071	4281.8
193.12456	35119.5
195.14043	5019.4
196.18137	2569.0
199.15057	4445.3
203.14546	33019.0
203.18207	8661.6
205.16148	10453.8
207.14032	39608.3
209.15601	2527.1
213.16641	4962.1
217.16113	31955.7
217.19751	5425.0
219.17708	8948.2
221.15599	27046.9
227.18117	3536.5
231.17697	30795.9
231.21335	3437.8
233.19341	3529.3
235.17227	25133.9
241.19757	3479.9
245.19286	32260.1
245.23001	3471.0
247.20908	5282.0
249.18797	31115.8
259.20856	31409.8
259.23715	3376.4
261.22385	2618.7
263.20334	28656.5
273.22437	22624.6
275.24008	3338.7
275.27737	4636.0
277.21881	19689.8
287.24051	15579.3
291.23523	21773.3
301.25604	15241.2
303.27103	3553.5
305.25046	18291.5
315.27167	13419.9
317.2869	2929.0
319.26654	11073.8
329.28738	19734.3
333.28534	14209.4
333.31802	3109.8
343.30157	2685.3
345.31937	7831.5
347.29922	15634.6
351.74258	2120.0
357.35654	7378.7
367.33963	14508.0
385.2981	4415.5
385.35065	225136.0
403.30704	2655.7
403.36169	182727.3
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HCL
PEPMASS=403.357493
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -31.953; sirius atomic difference: 1C, 4H, -3O; buddy atomic difference: 1C, 4H, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HCL
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HCL
SCANS=1232
ADDUCT=[M+H]+
EXACTMASS=402.3501930826821
FORMULA=N/A
SPLASH=splash10-0uxs-6953200000-74d17a7f411f9ca4c0f7
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
41.03756	17.2
43.01712	82.2
43.05446	686.9
43.2018	11.4
47.06778	49.5
55.01861	72.2
55.05428	679.4
55.24914	29.1
55.28101	10.9
57.06976	1775.0
57.0985	57.6
58.44754	26.1
58.95925	11.3
67.05421	820.6
69.07076	1414.6
69.32828	11.0
69.66464	25.0
71.04958	177.8
71.0861	480.9
73.04463	59.9
79.05407	611.4
79.08813	13.0
81.06931	1383.1
81.10233	40.1
81.30946	25.5
83.04697	225.7
83.08546	562.2
83.11935	8.0
84.08936	164.2
85.10164	486.3
86.09393	50.1
87.04237	199.0
87.08741	9.4
90.09043	43.2
91.05191	25.0
91.29763	24.5
93.06998	868.9
93.11417	10.1
93.28204	15.1
93.54083	19.0
95.04863	179.7
95.0852	1205.9
95.12999	36.4
95.23686	6.0
97.06398	150.7
97.10073	1218.7
97.13958	12.1
97.27026	19.2
97.31926	98.0
97.67004	57.5
97.82668	32.5
99.07696	40.9
101.02035	141.0
101.05759	8.3
104.1058	49.8
105.06904	238.3
107.08435	686.5
109.09978	729.1
109.16366	15.8
109.79413	37.0
111.08092	173.0
111.11463	259.4
111.62119	12.0
113.09511	329.2
114.09949	94.1
115.07562	219.4
117.06643	225.8
117.10769	9.7
118.07036	50.8
119.08624	807.9
119.1433	6.2
121.06489	148.2
121.10163	1143.1
121.50082	83.3
123.08119	229.4
123.11742	631.8
124.12274	108.8
127.07481	76.8
131.08522	384.4
133.10049	416.1
134.02808	126.2
135.08005	135.3
135.1171	609.1
135.14883	18.0
135.17285	12.0
135.2007	21.1
137.09499	154.3
137.13248	995.4
137.17105	28.9
137.18593	14.0
139.10938	397.0
140.99144	59.0
143.08481	67.9
145.1008	572.8
147.11845	81.0
147.41856	30.7
149.13057	485.2
149.84851	37.1
151.10776	231.8
151.14542	90.3
153.08961	32.7
153.1266	197.2
153.16473	10.0
153.19487	6.0
155.10107	14.0
155.40656	15.0
157.09732	183.5
159.11678	122.2
159.33713	19.0
159.49548	74.8
161.0936	155.1
161.13228	751.1
163.10849	172.0
163.14769	472.0
163.18785	13.0
165.09299	109.0
165.1248	109.7
167.08917	24.1
168.14679	27.7
171.11176	166.9
173.12933	320.8
174.48706	63.1
175.14621	799.4
175.20712	5.5
177.16196	333.3
177.20006	19.4
177.40286	15.6
179.10278	72.9
180.01657	31.4
180.18285	107.8
181.02295	17.3
181.13654	55.3
182.03598	23.7
183.11411	223.2
183.13904	198.8
184.01477	62.3
184.06923	37.6
185.12976	198.5
185.16072	17.1
186.13138	40.4
187.14597	172.1
187.9809	143.7
188.10928	24.2
189.12068	61.5
189.16414	495.8
189.22884	8.1
191.17871	620.7
191.77744	49.1
192.18214	40.0
193.1185	56.0
193.19548	326.1
196.04277	70.7
198.98566	56.1
199.0515	81.9
199.10846	42.1
199.14453	219.2
199.55537	36.5
200.1501	22.0
201.16518	195.5
201.5497	5.0
202.16243	30.0
203.10555	108.6
203.17694	70.6
203.50958	41.0
203.64851	7.0
205.19534	568.4
205.25641	8.2
205.97267	19.1
206.04155	155.1
207.13866	90.6
207.20226	44.6
207.26233	9.0
207.40326	22.1
208.0551	45.9
209.12477	60.1
209.15379	417.8
209.21922	13.3
211.07968	37.1
211.13875	72.5
213.16058	297.9
213.21877	9.2
213.52554	51.0
215.13072	45.0
215.17166	39.5
216.18227	69.6
217.1243	166.4
217.18878	90.5
218.19708	80.5
219.21552	39.8
219.93832	36.1
220.04398	155.7
220.2162	124.4
221.15306	156.3
221.22678	83.1
221.63651	14.3
223.0938	27.0
223.15373	129.3
223.16957	122.5
226.05939	157.0
227.17732	124.1
227.59364	16.0
229.04965	75.0
229.19456	34.8
231.20631	124.2
232.05444	91.0
233.18973	61.9
233.22517	245.1
233.84732	34.5
234.22537	14.1
234.59276	17.1
234.74896	10.9
235.0704	159.2
235.17009	207.3
241.19205	69.6
245.15401	50.0
245.1922	119.0
245.22324	196.8
247.07411	136.3
247.20087	99.1
247.23758	231.0
248.24332	145.5
248.30034	5.0
249.18152	197.4
249.22264	252.2
251.19305	53.5
253.19672	17.1
255.09938	127.8
255.20905	485.0
255.26918	17.4
257.22617	84.1
258.26218	34.1
259.08774	122.6
259.12885	18.1
259.20322	56.3
259.23523	47.7
260.24963	42.0
261.22107	48.0
261.24954	51.5
261.40399	20.8
263.1026	106.0
263.20734	48.2
263.73386	15.2
265.1933	149.0
265.21411	99.4
267.20267	164.7
267.25262	7.1
268.93341	115.8
269.22513	334.9
271.24152	50.9
272.20441	93.0
273.22217	134.5
273.25797	170.0
275.23062	43.0
275.2739	220.7
276.23572	18.9
276.27716	95.2
277.12137	78.7
277.21729	249.6
278.14703	16.7
279.20517	35.2
279.22665	122.3
279.26089	13.3
283.13333	64.5
283.19708	31.4
283.24808	32.4
285.21585	85.1
285.2374	29.0
285.69241	103.0
287.11469	50.4
287.2355	469.4
288.98517	49.7
289.21732	161.4
289.24713	184.0
289.29492	21.2
291.23145	551.8
297.10709	161.5
297.1886	6.0
297.25937	78.3
297.74875	17.7
300.1095	49.6
301.25058	128.7
303.90988	72.2
304.29892	28.1
305.24887	301.8
305.54922	25.4
306.24304	18.0
307.2637	137.5
311.16324	173.5
311.67709	17.0
311.84293	56.8
311.86337	19.3
312.79086	136.0
312.84467	10.1
312.9776	80.8
313.2789	113.7
315.22586	193.6
315.93661	99.2
319.26147	903.9
320.27332	71.1
321.27518	450.7
322.16855	55.9
323.81393	31.0
323.85828	47.4
325.27991	19.1
326.27835	23.0
327.30856	150.2
327.36392	10.2
329.28256	106.9
331.23743	131.1
331.28452	12.2
331.3031	7.2
333.28192	302.3
339.30899	34.6
340.17719	82.6
340.32892	233.2
340.37839	22.2
340.39554	10.7
341.27304	173.1
343.2652	42.2
345.27887	106.1
347.29587	331.4
349.24435	21.1
349.28101	107.9
353.27887	124.0
353.8808	27.4
354.16934	162.9
355.06763	101.6
355.16406	32.1
356.17377	16.1
357.16412	11.4
357.3129	127.1
359.2991	120.1
361.30649	100.6
361.37143	36.9
367.25836	56.9
367.29626	211.1
367.67725	27.2
367.79926	169.0
368.297	66.4
371.16177	45.1
371.18634	71.6
371.2886	23.6
375.36218	206.9
385.07864	133.3
385.14203	84.4
385.26385	107.7
385.30957	873.4
385.39734	12.1
386.30972	204.9
399.05197	54.1
403.09097	298.7
403.28192	182.3
403.35565	3820.4
403.59631	26.5
403.92584	21.3
404.05771	6.2
404.18234	22.7
404.20435	26.3
404.31458	109.6
404.35892	229.0
404.42313	9.1
404.95978	33.5
405.07877	10.1
464.11932	51.0
478.31378	16.4
490.09793	10.2
525.60126	31.0
561.28699	32.2
616.97571	34.0
651.34509	52.1
815.64246	47.4
897.88483	22.2
1012.30322	69.3
1153.41284	6.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HCM
PEPMASS=403.3594
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -31.9511; sirius atomic difference: 1C, 4H, -3O; buddy atomic difference: 1C, 4H, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HCM
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HCM
SCANS=1233
ADDUCT=[M+H]+
EXACTMASS=402.352100431315
FORMULA=N/A
SPLASH=splash10-0zgi-7952200000-d648abd85abd8e43c6b0
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
41.03965	89.4
41.19564	26.6
43.01707	223.5
43.05452	1760.2
43.21991	12.2
43.28608	21.4
55.05419	1220.0
55.28807	57.1
57.03146	58.3
57.07046	2468.3
57.12293	10.1
58.07103	63.8
67.05416	1492.5
67.52139	17.3
69.0701	3261.5
69.22655	11.1
69.37229	47.9
70.07397	62.0
71.05109	178.7
71.08546	1240.7
71.12019	17.0
71.29611	17.2
71.35487	20.6
71.54642	74.2
72.08861	107.2
79.04234	71.4
79.05424	376.3
79.14424	24.1
80.05972	58.9
81.03127	55.2
81.06956	2878.1
81.10832	21.2
81.52658	37.2
83.04832	28.9
83.08562	2647.4
85.06515	201.4
85.10059	1160.2
85.2085	23.5
85.261	13.2
91.0539	424.1
93.06962	1655.8
93.31528	46.2
95.08548	2209.7
95.34836	19.3
97.06338	337.1
97.1004	1717.7
97.13547	79.4
97.184	12.0
97.24915	21.0
97.32117	17.3
97.65132	48.6
98.06659	85.6
98.55773	48.7
99.04333	56.6
99.08013	251.2
99.11675	56.0
99.16523	15.1
101.05704	144.6
105.07034	610.5
105.25778	30.7
106.81034	41.1
107.08533	1943.0
107.12223	32.6
107.31168	33.2
107.58244	18.0
109.06487	169.4
109.1003	1038.1
109.34943	10.2
109.48585	20.0
110.10271	84.9
111.08092	97.1
111.11635	480.6
111.24491	22.0
111.34399	20.6
111.83604	10.5
113.02122	79.1
113.09832	127.0
115.07383	84.1
117.06861	246.0
117.34152	57.3
119.08337	988.4
119.13157	6.6
119.73056	23.2
121.06218	363.5
121.10081	2286.3
121.16473	6.1
122.1031	147.0
123.07764	205.6
123.11636	1418.4
123.30327	31.1
123.65738	64.4
124.11553	20.0
125.05885	52.5
125.09532	602.3
125.13196	192.2
125.47176	83.8
127.07353	321.8
129.63614	43.1
129.74718	86.7
129.79294	33.0
130.07578	72.5
131.08545	952.3
131.16205	73.8
131.25937	26.3
133.10316	355.4
135.07918	23.0
135.11607	1549.1
135.27661	22.3
135.50795	19.1
135.66589	17.5
135.87239	18.1
136.12355	13.1
136.48938	33.1
137.09563	240.1
137.13101	922.7
137.17358	14.1
138.13568	24.3
139.10855	212.8
139.41962	63.6
141.08882	50.9
143.06554	161.2
143.084	303.2
143.13606	6.1
145.09914	334.3
145.38953	51.1
146.97588	85.4
147.11583	803.4
149.09621	235.3
149.13246	1477.8
149.48082	22.3
151.07443	67.4
151.11049	131.8
151.14786	313.9
151.35744	38.1
153.12451	133.3
153.46971	17.0
155.10138	29.3
157.09937	247.7
157.46001	18.5
158.12289	16.7
159.11348	267.6
161.13177	1118.3
162.65442	13.1
163.01454	79.3
163.10872	137.9
163.1454	731.2
163.34721	12.5
164.14827	16.7
165.12671	397.0
165.16367	259.4
165.50479	52.2
165.64662	54.5
167.10191	47.2
167.14108	152.3
167.16936	5.0
169.10297	271.6
169.14882	17.1
170.00105	24.2
171.10443	41.2
173.133	288.9
173.24812	16.7
173.7249	5.0
174.04941	37.3
174.49583	27.2
175.11487	12.4
175.14705	1016.4
175.20573	8.6
175.2666	16.6
175.93663	27.1
176.28889	23.0
177.12915	102.2
177.16356	1305.1
177.22635	19.2
179.14372	299.3
179.17558	347.8
181.12216	284.9
182.98427	85.4
183.07994	117.2
183.13615	27.8
183.22008	25.0
184.07085	126.7
184.9946	38.9
185.07953	66.3
185.13112	544.7
187.14742	299.3
187.21481	9.0
189.12454	91.9
189.16264	462.4
189.46243	30.7
189.64429	16.6
190.16472	183.8
191.13631	80.1
191.17679	789.6
191.23503	32.3
191.67538	7.0
193.15714	99.3
193.19949	56.2
193.55788	37.6
194.16269	54.4
195.13757	363.0
197.13147	56.0
199.14615	552.0
199.20076	14.0
201.16162	246.1
203.14168	37.0
203.17676	423.1
203.46397	7.0
205.12044	40.0
205.15102	122.4
205.19313	359.6
207.13834	265.6
207.17361	276.0
207.21295	206.8
209.1503	394.6
209.20439	7.0
209.24348	34.0
211.1429	175.0
213.16289	472.2
214.16464	191.5
215.17813	193.1
217.1241	73.5
217.19406	115.8
217.48415	12.0
219.17462	46.8
219.21025	727.4
220.20909	23.9
221.15399	290.8
221.18903	88.0
221.22586	105.6
221.73936	37.3
222.14366	151.6
222.18605	7.2
223.09833	108.0
223.16548	14.1
225.1624	161.3
227.17656	101.0
229.19627	80.6
229.22711	11.0
231.17464	227.4
231.21086	686.4
231.48346	22.6
233.18947	71.2
233.22481	375.4
233.28853	6.1
234.99849	169.6
235.03189	15.7
235.12993	12.0
235.16878	778.2
235.20648	234.5
235.24138	212.7
237.18384	99.7
237.21603	150.4
241.1348	24.3
241.2021	29.2
241.25294	17.2
244.17357	48.1
245.18588	148.3
245.22191	314.6
246.06902	41.1
247.24139	437.5
247.51073	8.1
248.96254	79.0
249.18782	292.3
249.21918	95.5
251.20099	261.8
251.22964	42.8
255.17944	42.0
255.20981	480.1
255.40178	61.1
255.58513	32.0
257.22745	237.2
257.29837	5.0
258.18994	20.6
259.21072	16.0
259.24115	197.1
260.45071	10.5
261.18777	166.3
261.20535	156.3
261.25766	678.3
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262.2569	208.8
263.20056	422.6
263.26147	14.0
263.48401	59.2
265.19067	31.5
265.21814	69.6
265.80566	13.2
266.07373	29.8
267.99918	125.0
269.22504	307.7
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273.21762	101.8
273.25204	95.9
275.17664	59.2
275.27319	250.2
277.21469	537.5
277.81998	32.5
279.23074	451.0
279.26599	168.7
279.82217	25.3
281.04639	67.1
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283.20258	132.3
283.24289	119.0
283.66003	43.4
285.21625	12.3
285.25641	121.9
285.79407	17.2
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287.51343	27.2
290.29483	184.7
291.17154	76.6
291.23297	1276.7
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292.23749	228.6
293.14249	40.0
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295.22955	75.3
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298.22821	180.2
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299.10413	52.2
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299.26331	73.5
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305.24524	1169.0
305.31573	14.3
305.81494	29.1
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307.19174	35.1
307.26181	133.1
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313.29221	15.2
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315.30969	112.7
316.11813	71.2
316.26877	78.1
317.24451	89.0
318.24838	40.0
319.26447	1170.7
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320.26459	338.2
321.27063	37.1
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324.00043	9.0
324.57635	44.5
325.28503	99.2
326.71411	32.9
329.24777	54.1
329.28687	177.4
333.19812	123.0
333.21671	99.0
333.27872	793.7
334.27548	211.2
339.25583	39.3
339.31137	44.3
341.2424	218.3
341.30301	8.1
343.26334	55.1
343.30035	202.4
344.30249	192.3
345.26523	89.6
347.29718	434.6
348.29056	103.8
349.89423	66.5
353.81329	40.1
354.14697	11.3
355.18588	72.0
357.17865	201.4
357.27783	110.0
357.31366	177.1
357.34784	122.1
357.38852	19.2
357.716	41.3
359.29007	101.1
361.3223	174.5
363.88446	24.8
367.30054	233.6
367.32385	205.5
367.80109	155.1
367.83847	7.4
368.30359	19.1
375.3269	37.4
385.07269	55.6
385.27411	166.9
385.3067	1081.6
385.3432	653.4
385.62836	25.4
385.74362	21.8
386.31329	130.7
403.09613	25.3
403.24905	77.4
403.35593	8587.8
403.53159	8.1
403.60101	17.4
403.76913	36.6
403.89493	28.8
404.12296	28.0
404.20529	39.8
404.27557	65.4
404.31393	96.6
404.35788	649.3
404.99091	16.8
405.19498	14.1
408.19748	57.5
416.86057	203.0
448.54269	16.4
479.17865	74.1
492.33328	20.7
509.75064	20.5
553.63574	20.2
568.26562	33.6
739.32275	144.4
811.93842	15.1
816.30347	11.3
825.71985	7.2
880.48712	19.4
984.44421	25.0
1004.60101	38.2
1110.70776	88.0
1150.73352	9.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HCN
PEPMASS=404.208435
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -31.1021); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HCN
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HCN
SCANS=1234
ADDUCT=[M+H]+
EXACTMASS=403.201135058594
FORMULA=N/A
SPLASH=splash10-000i-0129200000-bd2d26a91e24195dbd88
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap Velos
IONIZATION=ESI
CHROMATOGRAPHY=LC
80.01999	15.6
95.16368	3.4
97.20326	13.4
98.07716	17.4
99.1264	19.2
100.01219	12.0
101.04695	3.2
107.05037	4.1
109.21424	8.0
110.02016	6.6
111.03217	5.2
112.2787	6.7
113.15242	10.1
114.17343	8.8
115.12175	25.2
119.07085	4.8
119.98613	4.9
121.09251	13.2
122.04758	9.7
123.06569	48.3
124.1636	4.7
125.10526	6.1
126.18843	2.2
127.16884	11.2
127.98099	2.9
129.03264	4.2
133.10278	10.0
135.09554	15.0
137.1358	26.4
138.07315	13.8
139.13071	22.1
140.11902	11.4
141.12177	5.4
142.05742	15.3
144.10965	6.7
145.07077	4.3
147.01443	9.4
149.02496	9.0
150.05974	12.9
151.72507	8.7
153.03967	26.2
155.17967	12.4
156.10136	13.5
156.99356	22.4
159.10614	11.8
161.25969	8.4
163.12225	17.2
165.12456	10.5
166.10736	10.6
167.06363	4.8
169.0386	30.7
170.12476	20.4
171.05914	18.1
172.9462	2.4
174.15553	6.0
175.16116	5.1
177.13275	37.4
178.11249	11.2
179.09756	21.7
179.9837	2.0
181.05826	25.7
182.12717	15.7
183.14391	15.7
184.12411	6.7
185.12311	11.3
187.12413	27.5
188.13542	2.0
189.18738	21.4
190.19846	2.6
191.53113	19.0
192.28406	13.5
193.21609	7.4
194.15295	19.1
195.16119	17.3
197.13606	50.9
198.03366	14.4
199.20975	12.1
201.12027	6.4
202.12045	7.9
203.20459	9.9
205.07144	24.4
206.16959	15.4
207.13531	35.8
208.10605	7.8
209.15576	21.2
210.14163	2.5
211.22986	34.2
212.49493	19.0
213.21606	8.6
215.12552	16.9
216.10571	11.4
217.15005	22.2
219.10577	20.1
220.17233	8.1
221.1665	30.9
222.15027	13.4
223.37936	20.3
224.06586	13.8
225.3089	7.3
226.11862	8.2
227.05865	35.2
228.22476	5.7
229.15506	9.1
231.1611	18.1
232.21991	10.5
233.10419	33.4
234.43182	2.7
235.16562	35.6
237.17902	16.2
238.18509	8.2
239.18469	29.0
239.95355	9.1
241.10406	31.6
243.03851	8.1
245.1727	25.4
247.19373	25.4
247.89841	21.6
249.13373	19.7
250.17661	8.3
251.11862	27.8
252.21561	30.2
253.27322	21.7
254.20532	6.3
255.15988	39.6
256.20926	10.6
257.04739	8.2
258.13177	9.3
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260.58398	23.2
261.50458	13.7
263.19559	9.4
264.15421	10.3
265.2764	24.1
266.22388	13.2
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268.13831	46.5
269.16669	22.0
270.26126	9.0
271.15677	50.6
272.10565	9.2
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274.37189	12.1
275.26617	47.0
276.31976	32.5
277.24161	38.9
278.31113	8.0
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281.19556	39.3
282.28256	18.1
285.18768	56.0
287.22614	92.1
288.12729	21.9
289.32321	41.7
290.35684	9.2
291.05493	17.5
292.27704	21.5
293.29526	42.3
295.26044	30.0
296.30865	5.0
297.20062	18.3
299.17056	34.2
300.28482	23.5
301.38626	4.3
302.23026	44.3
303.26514	68.9
304.23254	39.5
305.25943	25.6
306.90112	24.1
308.21176	16.2
309.27802	29.3
310.55548	4.7
311.29022	37.8
312.16119	6.3
313.10147	20.2
314.17084	10.5
315.36346	14.6
316.23578	30.7
317.25739	77.5
318.24121	10.3
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320.60199	18.0
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322.75311	26.2
323.40286	17.2
327.28549	51.9
328.47128	65.9
329.28323	86.7
330.2785	20.5
331.35352	46.1
332.19928	14.9
333.27106	17.8
334.26053	17.5
335.26163	87.4
337.20212	15.4
339.51843	8.4
340.25751	16.9
341.23254	102.4
342.18527	134.9
343.38959	16.3
344.3136	25.3
345.27844	244.8
346.24899	73.7
347.28989	185.1
348.32254	39.5
349.29886	84.1
351.24368	28.6
352.22073	6.6
353.24603	19.4
354.57974	7.1
355.27856	6.8
356.07816	38.2
357.28836	20.9
358.27927	29.2
359.20932	306.4
360.13553	688.5
361.30914	117.6
362.29825	26.1
363.33994	89.0
364.18924	13.3
367.23251	9.7
369.07263	187.6
370.20325	210.0
371.41049	29.7
372.27863	11.3
373.22665	392.4
374.2572	64.8
375.21445	42.8
376.31442	14.1
377.30707	52.4
378.28931	4.8
380.8237	36.5
385.4628	5.9
386.44977	207.2
387.26233	1195.4
388.16837	1773.0
389.1835	48.7
390.22137	27.0
396.6557	109.6
404.29248	1310.4
405.26007	769.7
406.23822	66.7
407.14948	5.6
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HCO
PEPMASS=405.258087
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -30.0524); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HCO
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HCO
SCANS=1235
ADDUCT=[M+H]+
EXACTMASS=404.250787158203
FORMULA=N/A
SPLASH=splash10-0iki-0019100000-5330329513d23387214c
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap Velos
IONIZATION=ESI
CHROMATOGRAPHY=LC
99.03533	6.6
100.06483	7.4
103.04861	11.0
108.02382	5.1
109.02523	6.1
121.09613	7.6
123.08501	3.3
133.84756	5.9
141.19753	11.0
143.02194	13.6
144.89383	5.1
149.04134	11.3
151.09749	4.7
153.17886	5.4
156.17085	4.7
156.98706	21.0
164.99171	4.5
173.07916	7.4
177.1032	9.4
178.09344	2.4
181.0499	3.0
190.2475	30.5
193.0845	5.2
195.0997	7.5
196.85132	13.7
201.10837	3.5
202.02734	11.8
205.13419	5.7
206.2684	10.6
209.95129	5.9
211.10962	15.9
212.20428	14.6
215.48511	5.4
223.06412	4.9
229.11884	7.2
229.99203	6.0
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233.06104	5.4
235.14035	16.4
236.15323	8.9
237.22089	7.8
242.21744	14.2
250.05008	13.7
251.0307	12.9
252.17447	25.9
253.12042	18.0
254.2164	22.8
256.13004	15.6
258.15363	10.3
261.14886	7.7
262.21902	4.6
263.03497	2.8
264.87967	16.4
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275.14389	18.9
277.21631	3.4
280.07297	5.9
283.07922	3.0
286.22928	9.1
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288.04153	10.5
289.24963	20.4
290.10486	10.9
291.1066	26.6
292.23984	4.5
294.16125	6.3
295.40927	9.4
296.33615	24.0
301.27069	40.1
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304.15494	231.5
306.34271	22.4
309.10913	16.8
311.52405	8.3
313.2153	17.1
317.24487	42.0
318.29553	14.1
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320.01556	30.3
321.04401	3.0
323.04105	62.9
325.51483	11.6
327.14499	4.4
329.28183	29.8
330.06317	4.0
331.17218	6.8
332.99561	5.9
335.44641	12.7
336.37891	7.6
340.25592	6.5
341.22794	10.4
342.23291	58.6
343.05463	10.7
343.89902	4.7
345.0592	54.7
346.16354	11.5
347.29907	117.4
348.46652	15.9
349.21097	20.7
356.64902	32.6
357.41589	17.2
359.25421	42.6
360.17392	438.0
361.18335	29.3
361.95804	5.4
363.17651	54.6
364.17813	6.0
364.80304	3.8
368.14969	29.3
369.27225	54.5
370.25122	23.9
371.71808	16.8
373.06213	7.8
375.26407	14.9
376.22122	4.4
377.11908	18.6
378.60208	27.3
379.99875	7.0
385.33905	13.9
387.17206	246.0
388.14737	167.6
388.75699	5.3
404.42117	189.3
405.36212	171.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HCP
PEPMASS=406.316764
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -28.9937; sirius atomic difference: -4C, -3H, 5N, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HCP
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HCP
SCANS=1236
ADDUCT=[M+H]+
EXACTMASS=405.309463870885
FORMULA=N/A
SPLASH=splash10-0ab9-9736500000-04ab7d55d52d5741bf71
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive Plus
IONIZATION=ESI
CHROMATOGRAPHY=LC
55.01865	1385.3
55.05499	7494.7
56.05021	9547.8
57.07061	3716.1
58.06583	5008.1
60.04505	723.7
67.05494	9731.7
67.52106	634.0
69.03421	1584.1
69.07058	8916.9
70.06575	9176.7
71.04975	1079.3
71.0862	3136.1
72.04508	1214.5
72.08131	1741.1
74.06064	346386.6
74.0719	1184.5
75.06393	12702.1
79.05476	4757.9
81.034	3053.4
81.07043	19218.9
82.06555	1234.5
83.04955	1825.5
83.08601	10838.9
84.08118	5838.0
85.06532	3348.6
85.10174	1235.3
86.06054	21413.5
86.09702	3786.8
86.81687	744.3
87.04445	785.4
88.07635	5417.7
91.05448	3156.4
93.0703	9188.0
94.06561	4458.9
95.04959	3153.9
95.086	16167.8
96.08131	3134.3
96.08899	1081.9
97.06522	1586.7
97.10168	5133.2
98.06055	5915.0
99.08067	3623.8
100.07607	4817.9
101.06008	1111.1
102.05537	1258.7
104.07101	33753.9
105.07025	3950.0
107.04947	84626.9
107.08587	7564.2
108.05251	7022.8
108.0813	6266.8
109.06535	1275.9
109.10139	10224.4
110.0602	1809.3
110.0717	1242.4
111.05573	1071.3
111.08064	980.2
111.11702	952.9
112.05106	945.4
112.07588	907.3
114.05487	917.5
116.07066	11734.1
117.07431	725.2
117.13211	701.4
119.08562	5923.0
120.08111	1788.6
121.02852	4091.6
121.06505	1774.6
121.10127	10310.2
122.0967	1064.3
123.0441	10984.9
123.0804	1229.4
123.11697	3506.6
124.07601	4162.8
125.09613	3003.3
126.09132	12039.1
128.07095	5579.5
130.04996	739.0
130.06528	823.8
130.08636	4072.5
131.0491	5830.0
131.08572	3791.5
132.04451	1149.7
132.06557	1289.9
132.08047	856.8
133.06522	1483.1
133.10107	7331.5
134.08139	4409.6
135.08052	1846.6
135.11662	7724.7
136.07558	862.6
137.04501	1285.9
137.06039	1511.8
137.09631	1518.0
137.13234	6737.5
139.03914	4643.1
139.05034	8393.7
139.11145	1276.0
140.09273	703.3
145.06544	877.2
145.10146	4557.2
146.08119	6772.4
147.04431	1051.1
147.08022	1109.3
147.11694	4822.2
148.07538	951.9
149.05933	6115.6
149.0965	1800.5
149.13243	1659.7
150.09113	3174.5
151.0392	5601.4
151.11153	1409.8
153.01816	1456.7
153.05472	783.1
157.10146	1703.0
158.08055	720.3
159.11658	3607.7
161.13231	7785.9
163.03876	710.0
163.07527	2931.9
163.11168	1177.0
163.14786	1230.2
166.08632	3547.5
168.10201	10223.8
169.1035	1366.5
171.11713	3115.1
173.05975	7084.4
173.09628	1126.2
173.1328	3473.0
175.14915	844.4
179.14308	3262.6
180.1019	11556.5
181.10583	852.0
183.11629	1070.0
185.13243	1082.5
187.11237	807.3
187.14821	2780.0
189.0905	785.1
189.16356	835.5
191.10745	887.7
191.12578	1246.5
195.11647	776.8
197.13226	1075.1
199.14844	3321.0
209.1321	1772.6
211.07571	4207.6
211.14775	971.5
213.0551	4994.9
213.16429	901.4
215.0717	1078.1
219.21127	823.3
224.23663	1410.5
229.15974	709.0
239.17772	871.7
241.04984	1498.2
242.05461	964.1
245.0809	8524.2
249.22139	941.9
251.17946	898.0
255.06502	3588.2
257.04337	1080.5
257.0809	42302.6
257.15506	1213.8
261.22058	1400.2
262.25284	1650.8
263.08182	3762.3
267.06467	1002.2
268.26312	1004.0
269.04443	26600.6
269.07834	6130.3
270.05087	11553.3
270.07855	1544.0
271.05438	1257.9
274.25223	844.5
275.17599	1327.8
277.21555	992.8
279.2316	9808.0
280.11716	1238.4
280.26419	828.5
281.08527	4414.7
283.06042	10118.4
284.06335	4138.7
285.07455	8340.2
287.1174	1136.8
291.25058	1112.5
292.26312	19832.1
293.18549	1503.8
293.26697	3485.9
295.06085	1693.2
297.24234	941.5
299.09149	23203.7
300.09369	8352.0
303.14624	863.2
304.15845	1295.9
306.24323	3079.6
309.08734	6260.7
309.26065	1466.9
310.27383	27968.6
311.05621	4238.5
311.27686	4436.0
312.05756	1047.0
318.16949	970.9
325.25137	921.2
327.2345	1138.2
327.27393	4830.6
328.24448	1170.5
328.28464	54401.6
329.28784	10607.1
344.27881	1190.6
345.1824	3346.4
345.28293	10461.2
346.2952	73414.1
346.34003	958.7
347.29782	14096.8
351.23358	1319.8
352.28519	2963.8
353.24655	1791.1
359.09125	3582.2
361.10742	8534.7
369.24316	3927.8
370.24911	1320.8
370.29504	24904.0
371.25961	1613.6
371.30002	4595.7
377.10947	1031.4
377.18616	19471.3
378.19012	7470.1
379.11636	6104.4
387.17117	1098.5
387.25067	4462.0
387.29477	10032.6
388.13251	1331.8
388.21542	1230.8
388.25626	3182.9
388.30536	71861.5
388.35703	1635.2
389.31049	14161.6
405.09818	8881.9
405.133	4412.1
405.18692	14711.8
405.22412	3749.3
405.26257	16691.5
405.30737	18490.7
406.13272	5307.2
406.1842	2718.6
406.22412	4594.2
406.27084	7389.7
406.31641	193478.7
407.1489	7915.0
407.20215	10574.3
407.24442	19442.7
407.32016	39304.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HCQ
PEPMASS=407.277866
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -28.0326; sirius atomic difference: -2C, -4H; buddy atomic difference: -2C, -4H); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HCQ
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HCQ
SCANS=1237
ADDUCT=[M+H]+
EXACTMASS=406.270566224528
FORMULA=N/A
SPLASH=splash10-0a4j-4900100000-42332d1c991204c3efff
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
55.05462	14149.5
56.37354	1542.9
57.03376	4379.4
57.07033	30786.0
59.04937	4213.0
59.06073	10305.9
61.91108	1432.5
67.05422	7216.2
69.03307	2891.3
69.06969	59745.9
71.04914	4156.0
71.08567	37094.4
73.0647	2807.4
79.05387	3593.5
81.03333	1776.0
81.07017	21278.0
81.61493	1622.0
83.04922	3258.8
83.08591	18039.5
84.96648	1883.7
85.02818	2428.8
85.06485	9056.1
85.07655	1899.8
85.10112	4903.1
87.04406	2837.5
87.08028	3565.1
89.05992	23689.8
91.05409	2913.5
91.79627	2292.9
93.07018	10362.5
95.04904	5353.5
95.08616	32802.4
96.08952	2935.0
97.06493	21560.3
97.10101	13350.1
98.06842	4200.5
99.0443	9425.6
99.08037	6794.7
101.06029	5414.3
105.07036	9224.9
107.08636	18084.9
109.06512	13228.1
109.10091	36867.9
111.04409	7167.3
111.08098	11461.8
111.11689	10841.7
113.05928	10748.6
113.09567	2270.4
115.03825	2367.5
115.07589	12199.0
119.08553	10511.2
121.06475	5282.5
121.10158	23988.2
123.08014	26231.0
123.11754	19953.7
124.08324	3540.9
125.05923	6741.4
125.0964	8838.8
127.07461	3496.0
127.11131	4647.6
127.8733	1733.7
128.11507	2654.4
129.05423	3418.9
129.09071	55731.1
129.12657	2476.7
131.08473	2665.8
133.06447	3050.5
133.08662	9215.6
133.10106	12685.1
135.08046	5367.3
135.11684	13570.4
136.81412	1918.4
137.05885	2958.5
137.09566	13425.9
137.13217	10109.6
139.07481	6005.7
139.11061	4164.1
141.0545	1987.3
141.09106	4407.1
143.07053	3146.1
145.10162	5273.6
147.0798	2852.2
147.11708	9402.0
149.0107	3540.6
149.02312	126008.5
149.05902	2549.0
149.09529	7007.3
149.1321	11804.9
151.07491	3659.2
151.09781	2031.2
151.11191	7107.3
151.14716	6886.6
153.05469	2521.3
153.09062	7022.3
153.12657	3639.9
155.06999	2005.2
155.10663	3309.8
155.99367	1724.0
157.10112	3562.3
157.12166	2791.3
159.08096	2668.4
159.11772	9280.3
161.09653	3168.6
161.13144	5181.0
163.07555	2807.6
163.11111	4086.4
163.14867	6429.8
165.09131	4220.2
165.12755	6803.6
165.16379	3793.0
167.03476	13331.0
167.1057	4675.8
167.14259	2407.8
169.08624	5802.9
170.08763	4958.1
171.11493	2342.0
173.09613	7419.4
173.13287	5211.9
175.07452	2246.2
175.11189	4119.1
175.14706	5407.0
177.08926	2951.9
177.12727	4638.7
177.16306	4365.1
179.0685	1938.2
179.10715	5960.4
179.14352	3036.7
181.12271	2546.1
183.10201	2588.9
183.1161	4040.7
185.133	4453.9
187.09595	2549.7
187.11052	2684.0
187.14694	2227.3
189.0903	2596.2
189.1273	4415.6
189.16432	4401.0
190.04849	4170.4
191.10667	3077.0
191.17938	3500.9
193.12244	4774.6
193.1581	3349.8
195.10039	2771.8
195.11848	2253.4
199.11124	2120.4
199.14589	2452.0
203.10693	3463.7
203.14288	2297.6
203.17859	2533.0
205.12103	4081.0
205.16005	3336.8
207.13669	4617.6
209.13342	2164.1
209.1535	2621.0
211.09224	1929.1
212.11714	3964.1
213.12592	3681.7
217.12178	2199.5
217.19464	2253.9
219.10185	2544.9
221.15279	4410.9
221.19023	2434.1
225.12718	3103.9
227.14331	2266.3
239.14702	5123.6
249.18425	2360.0
255.13588	2511.8
281.15146	2592.1
291.23065	2588.7
305.24319	1967.1
329.24631	2829.9
329.2803	3310.1
333.27838	1991.6
347.29181	3486.4
349.27103	4122.9
357.27612	2944.0
371.29507	2567.9
375.24918	5541.6
375.29056	8128.0
389.2988	7323.3
389.34253	2128.1
407.15961	4070.2
407.2059	12855.0
407.27655	142814.6
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HCR
PEPMASS=407.282623
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -28.0279); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HCR
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HCR
SCANS=1238
ADDUCT=[M+H]+
EXACTMASS=406.275323291016
FORMULA=N/A
SPLASH=splash10-0aor-2918800000-23122edf2f14ffc6cc85
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Orbitrap Fusion Lumos
IONIZATION=ESI
CHROMATOGRAPHY=LC
77.5629	9933.9
78.9586	13095.5
99.92573	21523.3
100.93324	13400.0
116.92825	63078.8
149.74709	9807.3
152.99565	38128.8
159.2094	9724.0
178.29106	12620.6
188.46718	9292.5
295.38577	9871.0
296.79691	9608.9
329.12253	16102.1
329.27966	10269.1
347.13248	15339.6
347.29501	13956.8
361.42657	11616.2
365.30682	23804.2
373.11292	20045.6
391.1214	19347.6
391.2872	20588.9
409.13312	23110.9
409.2916	118537.1
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HCS
PEPMASS=407.296152
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -28.0143; sirius atomic difference: -3C, -4H, 2N, -1O; buddy atomic difference: 2C, -4H, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HCS
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HCS
SCANS=1239
ADDUCT=[M+H]+
EXACTMASS=406.28885192
FORMULA=N/A
SPLASH=splash10-001i-1894000000-430e63c77c61301c3cfb
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
48.03152	152.0
57.73127	128.0
66.34388	96.0
72.39897	300.0
76.84432	200.0
78.4277	176.0
91.05498	276.0
92.05704	312.0
94.75049	200.0
95.0871	304.0
96.86746	192.0
102.42912	144.0
105.07144	236.0
106.60934	136.0
107.04492	232.0
107.09017	252.0
109.06583	208.0
111.04586	232.0
111.44114	204.0
117.34704	280.0
119.09344	312.0
121.06699	248.0
121.0998	196.0
128.06165	272.0
133.10327	408.0
135.07848	288.0
135.12097	224.0
137.06664	236.0
138.30055	224.0
140.06413	184.0
141.0705	276.0
143.08453	256.0
145.06735	160.0
145.10179	240.0
147.07587	204.0
147.11243	192.0
149.06421	196.0
151.07079	152.0
153.06372	128.0
153.21378	144.0
154.16997	212.0
155.01279	116.0
157.09874	200.0
159.0795	188.0
159.11588	216.0
161.09103	124.0
163.01358	252.0
168.09311	164.0
169.09975	192.0
170.25203	160.0
171.08199	408.0
171.11426	196.0
171.32495	176.0
172.03081	168.0
173.09361	168.0
175.06856	364.0
175.09224	208.0
176.15916	192.0
177.12614	236.0
178.77554	152.0
179.08601	228.0
179.1106	188.0
179.13721	208.0
179.15584	208.0
181.11949	108.0
183.12344	252.0
184.98969	132.0
185.03024	260.0
185.0627	224.0
185.08974	212.0
185.13301	100.0
186.09987	168.0
187.07469	388.0
187.11003	200.0
187.14539	208.0
189.09343	220.0
190.09389	444.0
191.14505	160.0
191.18079	248.0
192.14682	152.0
193.10687	120.0
194.10815	176.0
196.08788	180.0
198.13638	216.0
199.07487	136.0
199.11414	136.0
200.15335	212.0
201.09096	452.0
201.12761	204.0
201.16144	156.0
205.11945	132.0
207.03426	136.0
208.0939	192.0
209.08441	144.0
210.10606	164.0
211.11577	160.0
212.15106	196.0
215.11465	104.0
215.14381	188.0
220.12917	144.0
223.11809	124.0
224.11093	164.0
226.12418	112.0
227.14166	196.0
228.04434	188.0
229.12549	580.0
229.16542	264.0
230.13406	168.0
231.13167	128.0
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234.09375	236.0
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236.15735	240.0
239.1456	216.0
241.07655	156.0
241.12903	176.0
247.86769	236.0
248.26846	304.0
249.12752	380.0
250.12303	176.0
250.80257	160.0
251.11748	244.0
253.12811	244.0
253.1882	220.0
254.16653	220.0
255.13406	244.0
257.15417	444.0
259.70441	136.0
262.21881	148.0
263.13632	180.0
263.17896	212.0
264.07947	220.0
264.14084	156.0
265.14981	208.0
267.12476	160.0
269.14938	184.0
269.25708	200.0
270.16391	248.0
271.15884	184.0
273.02133	104.0
277.21204	156.0
279.15826	140.0
281.15216	988.0
282.16278	564.0
282.2189	244.0
282.39261	216.0
283.0076	92.0
283.16644	996.0
283.22501	112.0
284.16995	140.0
286.16992	228.0
287.85376	144.0
289.09964	172.0
291.08368	260.0
291.22787	400.0
291.59262	100.0
292.11563	152.0
295.16434	264.0
296.16925	232.0
296.33008	128.0
298.24261	168.0
307.19336	208.0
308.17667	124.0
309.21747	224.0
312.25555	308.0
312.5542	184.0
316.28351	200.0
319.20319	128.0
319.22815	224.0
319.33115	176.0
321.24158	128.0
322.19107	232.0
323.19165	280.0
324.18054	136.0
325.13687	240.0
329.23236	116.0
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333.27365	168.0
334.1857	196.0
335.1925	192.0
337.21179	208.0
345.17966	192.0
347.22134	240.0
347.29297	144.0
349.22076	376.0
351.24081	156.0
352.22879	104.0
362.26797	192.0
364.12808	188.0
364.34055	228.0
366.28967	152.0
372.15286	176.0
373.23126	244.0
374.25732	128.0
375.30466	192.0
376.29446	184.0
377.61829	164.0
379.31989	156.0
389.30096	152.0
389.81381	172.0
390.27707	104.0
391.32632	132.0
392.26279	376.0
406.23978	212.0
407.29523	240.0
408.30981	220.0
408.44641	156.0
568.94781	100.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HCT
PEPMASS=407.314391
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -27.9961; sirius atomic difference: -6C, 2N, 1O; buddy atomic difference: -1C, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HCT
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HCT
SCANS=1240
ADDUCT=[M+H]+
EXACTMASS=406.30709139
FORMULA=N/A
SPLASH=splash10-0a4i-1779600000-e8026e144aa8e9cf3162
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
78.53625	20.0
81.01851	256.0
81.06504	252.0
83.08756	180.0
85.102	208.0
86.10258	304.0
89.72786	20.0
91.56187	20.0
93.13605	20.0
94.02453	192.0
94.15759	160.0
95.05209	244.0
95.08666	292.0
95.15948	20.0
97.06541	196.0
98.15363	20.0
99.0815	224.0
101.72281	20.0
107.08295	176.0
107.15903	92.0
109.10223	384.0
110.06365	268.0
111.04398	196.0
111.11607	204.0
115.50818	20.0
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1949.28052	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HCU
PEPMASS=407.314457
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -27.996; sirius atomic difference: -6C, 2N, 1O; buddy atomic difference: -1C, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HCU
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HCU
SCANS=1241
ADDUCT=[M+H]+
EXACTMASS=406.30715681
FORMULA=N/A
SPLASH=splash10-056r-1943000000-181d8a554cc4c0b4a99a
MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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816.15399	148.0
1765.78918	200.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HCV
PEPMASS=407.314953
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -27.9955; sirius atomic difference: -1C, -1O; buddy atomic difference: -1C, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HCV
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HCV
SCANS=1242
ADDUCT=[M+H]+
EXACTMASS=406.307652896815
FORMULA=N/A
SPLASH=splash10-00ds-6935100000-2c688c0aed32c1f9c9cf
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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86.0599	991.6
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90.06299	1348.5
91.05405	2020.5
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283.20526	1226.6
287.19977	5005.9
291.23135	1014.3
297.22076	933.6
301.21552	1766.8
301.28928	10552.9
305.24573	3179.4
309.25424	1367.2
311.27246	16516.8
313.25534	958.3
315.23102	3974.5
315.2641	1074.3
320.91522	975.6
325.25415	1389.8
325.28818	9625.5
326.29474	1294.6
327.26721	3098.5
329.284	4229.0
331.26248	1976.4
335.27237	5046.4
336.27887	1120.0
343.29904	15129.5
345.27832	3804.9
347.29364	14282.0
348.29892	928.7
353.28299	23245.2
354.28806	3914.6
361.30957	29113.2
362.3111	3960.5
363.30933	19149.4
365.2854	1001.7
367.18744	3615.0
368.08228	928.4
371.2937	210237.2
372.29709	35181.2
388.32562	1170.6
389.30377	54126.7
390.30722	9212.8
391.34045	10695.5
406.29153	1694.7
406.33829	3088.3
407.27405	33450.0
407.31656	43220.2
408.27319	6985.2
408.32483	6680.9
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HCW
PEPMASS=407.314829
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -27.9957; sirius atomic difference: -1C, -1O; buddy atomic difference: -1C, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HCW
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HCW
SCANS=1243
ADDUCT=[M+H]+
EXACTMASS=406.307529181318
FORMULA=N/A
SPLASH=splash10-05g1-5934100000-d9993795f4c8483d5897
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
55.05443	11612.3
57.03368	1280.3
57.07009	67083.6
58.07341	3185.1
59.0493	3023.7
67.05415	11866.2
69.06986	37115.4
70.0729	970.9
71.0491	3087.2
71.08546	76678.3
72.08884	4167.6
73.02831	15673.7
73.06483	871.2
79.05414	4211.4
81.06974	39224.6
82.07288	1528.5
83.04866	3799.7
83.08538	30092.8
84.0887	1413.0
85.06467	12876.5
85.101	22272.9
86.05994	991.9
86.10422	966.7
86.95174	775.0
87.04388	5008.9
89.05954	42965.0
90.06283	987.6
91.05414	1497.6
93.06982	11633.9
95.08534	45603.7
96.08857	3132.4
97.06448	3481.2
97.10103	22222.6
99.04385	5592.2
99.08038	10751.8
99.11662	1535.0
101.05966	6982.8
105.06954	9748.9
107.06983	4303.2
107.0853	21610.0
108.08863	1425.9
109.06459	4244.9
109.101	32415.4
110.10427	3350.9
110.52435	1000.8
111.04401	1140.3
111.08007	4641.0
111.11657	18447.8
113.09588	7973.8
113.13212	1830.9
114.09911	5813.1
115.05477	766.5
115.0751	1069.3
117.06926	1908.0
119.08533	13139.0
120.08874	1133.5
121.0647	1455.4
121.10098	22577.8
123.08003	3971.7
123.11663	15392.9
125.05936	4995.5
125.09633	1407.6
125.132	6057.9
127.07501	1945.1
127.11137	9859.4
128.11453	5200.5
130.08612	3075.2
131.0853	8682.8
133.08583	21060.1
133.1008	16442.7
134.10464	745.3
135.08011	5376.7
135.11658	27558.0
136.12007	1489.0
137.09573	3047.6
137.13211	9208.0
139.07478	3330.5
139.11093	1216.6
143.06972	5069.2
143.08531	2784.0
145.1006	10673.0
147.08011	1073.9
147.11639	11093.3
149.02307	137424.1
149.09612	3622.0
149.13234	16445.6
150.02641	9449.3
151.07495	1980.7
151.09648	1830.9
151.11154	3543.3
151.14793	5086.8
151.33998	802.0
153.09036	1695.5
157.10089	6836.5
159.11671	11453.7
160.11955	1158.0
161.05936	3491.0
161.09563	4364.0
161.1319	13210.7
162.13504	996.1
163.07504	12854.1
163.1115	3579.2
163.14749	9797.7
165.09076	3547.7
165.12714	1335.9
165.16354	5804.1
167.03358	10241.2
167.10684	1908.9
169.10115	1771.5
171.116	5864.7
173.09575	1692.1
173.13223	7246.6
175.11163	3023.3
175.14755	7268.5
176.15047	851.9
177.09076	4931.9
177.11177	4665.0
177.1266	2379.1
177.16302	6286.8
179.10612	4058.4
179.17946	5748.4
179.47311	788.4
181.12134	4740.4
183.11674	3683.6
185.09543	872.1
185.13187	7712.9
187.11154	1008.1
187.14807	6504.6
189.09052	1719.7
189.127	3875.2
189.16351	9043.8
190.04912	4173.2
191.10594	7215.1
191.14275	1216.4
191.17885	7214.0
193.12215	6612.3
193.19476	4946.8
195.12201	15982.6
195.13828	2732.6
197.13144	3689.9
199.11099	3076.7
199.14789	10158.3
201.12675	1823.4
201.16339	4482.0
203.10649	10916.8
203.14281	3321.8
203.17879	5212.9
205.12213	9078.1
205.15741	875.4
205.19469	5621.6
205.78239	832.6
207.13744	7567.6
207.21082	1655.5
209.13303	890.1
211.14717	1148.1
213.16277	5206.2
215.14339	1558.0
215.17877	1583.7
217.1219	10285.1
217.15794	4780.2
217.19333	3066.1
218.12364	1041.3
219.13707	4942.9
219.21077	3157.7
221.15288	4774.6
223.14766	1066.9
227.14209	1748.6
227.17824	2675.2
229.19434	3554.6
231.13773	6651.0
231.17354	4039.1
233.15311	3990.3
233.22595	1485.8
235.16881	8643.6
241.15811	4851.0
241.19351	1330.5
243.2103	1997.4
245.15329	16368.8
245.22551	6802.6
246.15659	1504.4
247.24138	27167.4
248.24521	3524.7
249.18481	5125.3
251.17776	1254.9
256.23547	1078.9
257.22525	1446.7
259.16916	17103.0
260.17252	1067.7
261.18381	916.4
261.25684	3847.8
269.2482	7721.7
270.2514	1357.2
271.24124	12635.8
272.24588	1225.0
273.1835	3493.7
273.25754	18587.4
274.26163	1640.8
287.20004	3472.7
287.23276	1040.9
299.27356	1052.2
301.28931	7162.3
305.24606	999.3
311.27261	9810.7
312.27405	1529.3
315.23062	1431.1
317.2811	948.8
325.28851	7338.5
327.26743	1558.0
329.28317	2851.5
335.27463	1991.2
343.29874	11629.8
344.29947	1172.7
345.27808	3902.9
347.29282	9891.8
353.28293	14957.3
354.28519	1563.5
360.28961	955.3
361.30981	17331.0
362.31241	1979.1
363.31024	10228.6
367.1886	3193.7
371.29361	140470.1
372.29691	22554.5
389.24911	5289.7
389.3038	114572.1
390.30692	20226.6
391.34314	5861.5
406.29333	4845.6
406.33408	4838.5
407.27515	57129.8
407.3172	21294.4
408.27368	10440.3
408.30826	2706.7
408.32486	1817.3
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HCX
PEPMASS=407.315216
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -27.9953; sirius atomic difference: -1C, -1O; buddy atomic difference: -1C, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HCX
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HCX
SCANS=1244
ADDUCT=[M+H]+
EXACTMASS=406.307916064453
FORMULA=N/A
SPLASH=splash10-001i-9587200000-6f61efcdaab9dbba86cc
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
52.13314	1925.0
55.05497	2858.6
57.07063	14844.3
66.77496	2573.8
67.05488	10798.8
69.07065	19264.1
71.08618	13229.7
73.02882	4523.8
79.05486	4652.5
81.0191	12363.3
81.07044	22169.8
83.08599	10212.2
84.08161	3142.5
85.06559	4089.6
85.10165	4260.9
86.09702	2972.4
89.06027	11073.8
91.05479	2897.6
92.02073	4255.7
93.07025	16962.2
94.02713	4340.0
95.08598	19386.7
97.10156	11258.0
99.0808	2599.3
105.07014	6120.4
107.08586	10820.0
109.1016	11542.2
110.70177	2513.3
111.11717	2780.0
119.08559	5484.7
121.10108	9588.5
123.11696	5512.0
131.08534	4646.5
133.10144	11208.8
135.11749	4795.2
147.11655	4638.0
149.13229	4919.6
161.13232	12301.6
175.14828	13643.5
183.11583	2505.2
189.16318	3973.9
217.19545	5412.4
221.17491	13945.9
227.17854	2784.3
231.21072	9711.4
250.17807	10754.8
258.05103	2709.7
273.22226	3143.3
277.85074	2509.4
283.23199	3031.9
283.26279	99613.8
284.26633	37609.5
315.26794	9867.5
329.28632	3532.2
333.27917	13739.1
339.26865	3410.8
339.52481	2417.3
345.27765	2717.8
347.29416	22690.6
357.27863	27908.1
358.28284	2802.4
361.30884	6105.8
363.32504	5661.3
365.30933	4118.4
371.29791	3307.8
375.28885	15408.6
389.30328	40020.2
390.30652	3058.1
394.9328	3016.5
406.32977	3442.0
406.44009	26415.1
407.31461	17160.2
407.3616	3720.4
407.44476	10097.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HCY
PEPMASS=407.315036
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -27.9955; sirius atomic difference: -6C, 2N, 1O; buddy atomic difference: -1C, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HCY
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HCY
SCANS=1245
ADDUCT=[M+H]+
EXACTMASS=406.30773565
FORMULA=N/A
SPLASH=splash10-0a4i-1988700000-ff53a253c6b8b454d076
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
85.1022	232.0
85.29304	20.0
86.17478	20.0
88.80038	20.0
89.06097	208.0
90.69695	20.0
91.05894	212.0
95.08839	216.0
97.06236	124.0
97.09957	220.0
104.31464	20.0
105.58756	20.0
107.08411	116.0
109.06406	124.0
109.10105	924.0
111.12081	276.0
112.08061	20.0
115.07859	156.0
119.08392	148.0
119.23367	20.0
119.39219	20.0
121.05103	84.0
121.10759	300.0
121.11307	256.0
123.08498	252.0
123.12027	212.0
124.03744	188.0
125.09898	260.0
125.75266	20.0
129.20261	20.0
129.37666	20.0
130.17841	20.0
131.08047	172.0
131.09641	408.0
133.1026	236.0
135.1171	180.0
137.06525	224.0
137.13647	288.0
138.14034	88.0
139.00391	20.0
139.07423	172.0
141.12381	20.0
142.82225	20.0
144.27522	20.0
145.10025	136.0
147.07784	264.0
147.11769	324.0
148.07771	20.0
149.13225	248.0
151.14162	264.0
151.68225	20.0
153.0565	320.0
153.08356	152.0
153.12045	56.0
154.09372	284.0
159.02388	20.0
159.12418	260.0
161.12163	156.0
163.38301	88.0
165.09705	296.0
165.12836	68.0
165.98529	228.0
168.10512	188.0
170.05167	232.0
176.15907	260.0
179.13354	208.0
179.25185	24.0
179.3317	88.0
181.08778	156.0
183.11328	272.0
184.11441	172.0
185.09595	244.0
185.13652	216.0
187.15727	168.0
189.15762	168.0
191.1089	264.0
191.17671	72.0
192.09592	316.0
192.12071	220.0
192.14827	72.0
192.1841	224.0
195.03333	20.0
195.10831	52.0
195.13052	200.0
197.09329	204.0
197.66588	96.0
198.42126	20.0
201.17236	256.0
203.10287	384.0
203.17938	248.0
203.50256	364.0
212.14891	140.0
213.13748	188.0
213.16652	140.0
213.77359	20.0
215.05739	20.0
216.66096	20.0
217.19467	236.0
217.74211	20.0
219.20695	140.0
220.21332	204.0
220.95444	20.0
221.11996	172.0
221.17795	616.0
222.22995	168.0
223.14668	64.0
225.117	140.0
225.16176	148.0
226.18614	152.0
226.38054	20.0
228.35905	20.0
228.49426	20.0
231.13739	160.0
231.37019	20.0
232.18739	20.0
233.13048	196.0
233.18816	180.0
233.22459	148.0
235.16565	132.0
237.16681	200.0
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240.13976	204.0
241.19289	200.0
242.10313	180.0
243.42891	20.0
245.18459	88.0
245.24686	68.0
246.54686	20.0
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250.16237	360.0
250.21268	224.0
253.2012	264.0
253.2534	212.0
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254.22878	352.0
255.21558	108.0
257.22678	260.0
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259.20425	148.0
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287.27225	124.0
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301.27493	28.0
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342.32199	232.0
343.29355	148.0
343.32162	236.0
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346.2305	200.0
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347.29312	600.0
348.29776	148.0
349.15536	40.0
351.27231	172.0
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360.29825	104.0
361.31049	416.0
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362.32077	188.0
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365.32327	160.0
365.47528	20.0
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368.3161	220.0
371.28821	392.0
371.34027	184.0
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372.34851	256.0
373.31116	228.0
373.34409	300.0
375.32098	324.0
376.28717	56.0
378.3223	20.0
381.30954	172.0
381.3367	96.0
387.29407	136.0
387.32608	152.0
388.83102	160.0
389.31223	856.0
390.15326	96.0
390.30838	232.0
390.53818	20.0
391.30075	240.0
391.35327	500.0
391.40302	28.0
391.76492	108.0
392.2294	60.0
392.32162	304.0
392.37509	136.0
393.32474	20.0
393.3681	88.0
396.26367	180.0
397.27347	224.0
401.25787	216.0
404.31418	176.0
405.16174	180.0
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406.29205	376.0
406.34213	564.0
406.70422	108.0
407.19348	96.0
407.24509	308.0
407.27255	408.0
407.30759	1160.0
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407.66702	72.0
408.20105	156.0
408.31778	592.0
408.36203	692.0
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409.1777	140.0
409.30331	1012.0
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410.09109	204.0
410.34476	48.0
410.38367	364.0
410.4213	92.0
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413.18887	104.0
415.24026	20.0
422.15173	176.0
423.34943	316.0
429.27676	20.0
429.68875	20.0
432.78925	24.0
447.15466	20.0
447.69293	20.0
479.40134	104.0
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495.90802	20.0
501.22156	20.0
518.97485	20.0
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576.16241	20.0
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603.88922	20.0
604.23615	20.0
624.40381	60.0
624.5976	20.0
640.48755	20.0
641.46399	20.0
654.67828	20.0
656.32745	20.0
659.8158	20.0
667.46222	20.0
672.78363	20.0
675.23529	20.0
692.38562	20.0
698.48822	20.0
724.93695	20.0
725.65436	96.0
735.4718	20.0
758.17023	20.0
770.31635	20.0
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794.36566	20.0
833.51593	20.0
834.87103	20.0
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852.58197	20.0
856.61536	20.0
888.95856	124.0
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957.61334	20.0
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994.05444	20.0
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1095.57068	20.0
1108.7644	20.0
1134.90649	20.0
1139.72034	20.0
1153.35876	20.0
1164.00366	20.0
1166.22949	20.0
1181.41199	20.0
1222.57312	20.0
1229.43677	20.0
1231.55676	20.0
1231.77307	20.0
1232.33838	20.0
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1304.63916	20.0
1336.57166	20.0
1350.07361	20.0
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1385.81604	20.0
1419.91199	20.0
1420.50391	20.0
1452.65637	20.0
1464.21191	20.0
1490.68237	20.0
1493.40857	20.0
1554.31226	20.0
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1588.76855	20.0
1638.09436	20.0
1646.2959	20.0
1648.54712	20.0
1667.24634	20.0
1673.01489	20.0
1678.67932	20.0
1684.38611	20.0
1720.09912	20.0
1772.78027	20.0
1802.3844	20.0
1847.28442	20.0
1858.50366	20.0
1880.34558	20.0
1900.54663	20.0
1934.9707	20.0
1956.79883	20.0
1986.35327	20.0
1996.11182	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HCZ
PEPMASS=407.315201
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -27.9953; sirius atomic difference: -1C, -1O; buddy atomic difference: -1C, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HCZ
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HCZ
SCANS=1246
ADDUCT=[M+H]+
EXACTMASS=406.307900757026
FORMULA=N/A
SPLASH=splash10-056r-5906200000-2887cbf6247de9045086
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
51.59308	1213.9
55.0546	3385.7
57.07037	12820.7
61.04733	1076.3
63.85077	1037.9
67.05448	5865.5
69.07017	9397.2
70.05294	1110.3
71.04945	2297.4
71.08561	3873.6
71.43745	1120.4
79.05442	3529.1
81.06632	1283.1
81.07009	14596.2
83.04912	2692.7
83.08579	7827.7
85.06489	8712.2
91.0546	1835.1
93.07006	8666.0
95.08549	17836.1
97.06451	5519.8
97.10147	3017.3
105.06975	4621.3
105.93966	1328.5
107.08562	9546.5
109.06483	5007.4
109.10149	10314.7
111.03806	1091.9
111.04427	11972.1
111.08035	3646.9
119.08569	6434.7
121.06487	1245.2
121.10127	7330.0
123.08024	5741.2
123.11652	5182.4
125.05921	4712.6
125.0958	1888.0
131.08543	3248.0
133.10106	2890.7
135.08018	5761.9
135.11659	6998.4
137.05975	13207.1
137.09572	2715.9
137.1324	3322.9
139.07469	1829.4
145.10104	5160.8
147.1167	3188.0
149.09636	2177.2
149.13225	4594.2
151.07414	1826.4
151.11156	4325.3
153.12698	4139.1
155.14275	1716.4
161.09572	2297.5
161.13245	2692.8
163.11115	3783.3
163.14775	4015.3
165.12752	3216.3
167.14297	1587.9
173.13226	1454.2
175.11093	1610.3
175.14798	1731.1
177.12746	6467.8
177.16367	2635.1
179.14284	4025.1
181.12294	6112.8
181.15794	1412.7
187.14819	1610.5
191.14203	1551.7
191.32974	1281.7
195.13857	2789.9
203.17938	1368.5
207.1378	3097.1
219.11896	1537.5
249.22046	3731.8
259.20697	1621.3
263.23822	2450.3
276.50937	1330.8
277.215	1353.1
291.23154	2710.3
305.28107	1626.9
319.22519	2079.2
329.28226	2430.9
333.27878	20165.2
342.49985	1425.3
347.29401	14570.8
351.24979	2165.0
357.27835	5379.0
375.28961	60624.7
379.32034	20088.9
389.3053	7376.4
407.31403	63557.3
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HD0
PEPMASS=407.315192
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -27.9953; sirius atomic difference: -1C, -1O; buddy atomic difference: -1C, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HD0
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HD0
SCANS=1247
ADDUCT=[M+H]+
EXACTMASS=406.30789234
FORMULA=N/A
SPLASH=splash10-0a4i-3901100000-c73fd8a8a680745b8bb6
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
67.0555	496.0
68.06098	79.0
77.03886	111.0
79.05476	907.0
80.05893	89.0
81.07126	1448.0
83.04979	147.0
83.08641	181.0
91.05504	808.0
92.0587	138.0
93.07041	1728.0
94.07336	206.0
95.05007	321.0
95.08591	2016.0
96.09003	249.0
97.10157	131.0
105.04521	534.0
105.07065	734.0
106.07179	103.0
107.05212	130.0
107.08569	1592.0
108.08976	201.0
109.10175	1787.0
110.10252	183.0
111.1158	104.0
113.05962	293.0
119.06263	91.0
119.08587	1116.0
120.08897	172.0
121.10107	3233.0
122.05785	88.0
122.1033	173.0
123.11671	798.0
124.07276	138.0
124.12209	91.0
125.0755	77.0
129.06921	107.0
131.08408	207.0
133.10089	1375.0
134.1046	256.0
135.08264	90.0
135.11661	2020.0
136.075	321.0
136.11838	291.0
137.0762	113.0
137.13257	480.0
138.09216	97.0
145.09767	142.0
147.11583	1095.0
148.1163	124.0
149.13171	1039.0
150.09042	126.0
150.13348	119.0
151.09396	88.0
151.14742	150.0
152.07292	93.0
159.1176	185.0
160.12236	84.0
161.13298	1064.0
162.13181	107.0
163.14847	492.0
164.14795	77.0
165.16309	119.0
166.08722	92.0
173.13174	242.0
175.14839	800.0
176.15283	128.0
177.16383	360.0
178.0864	171.0
189.16107	241.0
191.1803	348.0
192.18492	142.0
193.19708	79.0
201.16205	80.0
205.19705	336.0
206.19797	94.0
217.19539	151.0
219.20929	170.0
231.21001	144.0
233.2184	112.0
245.22264	168.0
246.22888	87.0
287.2738	749.0
288.27835	107.0
305.28308	160.0
316.30078	104.0
317.30673	111.0
329.28439	114.0
344.29123	646.0
345.29901	685.0
346.30554	160.0
347.29797	141.0
348.30136	113.0
358.31329	246.0
359.3154	164.0
360.32849	345.0
388.32495	137.0
404.31055	129.0
405.29382	196.0
406.30075	176.0
407.31335	3509.0
408.31473	695.0
409.32138	199.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HD1
PEPMASS=407.315151
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -27.9953; sirius atomic difference: -7C, 4N; buddy atomic difference: -1C, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HD1
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HD1
SCANS=1248
ADDUCT=[M+H]+
EXACTMASS=406.30785073
FORMULA=N/A
SPLASH=splash10-05mk-1932000000-4028a6b1da7273ec93fa
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
52.8465	252.0
54.16676	128.0
60.51187	252.0
61.2206	204.0
64.68375	200.0
69.70319	248.0
69.96066	168.0
71.03384	224.0
79.05463	264.0
81.06931	268.0
91.05405	368.0
91.12615	304.0
91.27422	96.0
93.07241	584.0
94.07375	208.0
95.08698	344.0
96.08971	248.0
97.10233	420.0
103.06884	228.0
105.02956	192.0
105.07135	1020.0
106.10794	268.0
107.08775	676.0
108.09102	296.0
109.06686	512.0
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110.18633	148.0
111.04484	240.0
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115.05481	456.0
115.63335	204.0
117.07285	760.0
119.0847	836.0
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120.0882	300.0
121.06739	248.0
121.10078	468.0
123.08539	308.0
123.11664	228.0
124.08903	240.0
124.52119	212.0
125.05849	536.0
126.06536	160.0
129.07198	324.0
130.0744	240.0
130.64133	92.0
131.0876	816.0
132.09023	496.0
132.31889	212.0
133.10243	492.0
134.10487	308.0
135.07932	372.0
135.11856	176.0
137.0612	480.0
139.05177	196.0
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141.07021	380.0
143.08545	828.0
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147.11766	664.0
148.09201	116.0
148.12346	152.0
148.7289	120.0
149.1015	392.0
149.13402	440.0
149.40845	112.0
150.09985	212.0
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153.09006	100.0
153.13432	192.0
154.08284	180.0
155.08873	212.0
157.10422	468.0
159.11728	260.0
159.15004	232.0
160.11446	208.0
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163.11148	220.0
163.14957	276.0
164.11073	156.0
164.14893	144.0
164.97513	148.0
165.13237	224.0
167.08443	184.0
168.81938	184.0
169.1071	192.0
171.11656	216.0
172.11659	160.0
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175.11101	220.0
176.1523	260.0
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179.13815	192.0
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183.11807	424.0
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187.11298	212.0
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190.13435	248.0
190.17123	268.0
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193.12117	384.0
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201.12219	288.0
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255.98715	160.0
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319.22739	240.0
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330.28534	96.0
333.23251	108.0
333.27371	492.0
334.27112	140.0
335.12936	160.0
338.23328	168.0
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345.21136	120.0
347.30087	608.0
349.30441	188.0
351.22595	424.0
357.26999	348.0
357.82626	108.0
358.2814	216.0
361.32043	192.0
372.30478	172.0
375.2869	672.0
376.29395	396.0
377.24643	232.0
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379.31528	148.0
387.24014	152.0
389.27298	216.0
389.30457	340.0
405.19077	148.0
405.31082	120.0
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407.18988	264.0
407.23401	148.0
407.32419	176.0
408.32584	284.0
408.46643	112.0
409.33063	180.0
411.29663	172.0
766.01257	128.0
1417.90039	232.0
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1544.94531	300.0
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1830.38245	240.0
1833.51611	76.0
1958.98389	204.0
1961.94995	96.0
1988.31152	152.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HD2
PEPMASS=407.315475
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -27.995; sirius atomic difference: -1C, -1O; buddy atomic difference: -1C, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HD2
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HD2
SCANS=1249
ADDUCT=[M+H]+
EXACTMASS=406.3081753706901
FORMULA=N/A
SPLASH=splash10-05mk-9451100000-0f0d89f642a8a6b386b2
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive HF
IONIZATION=ESI
CHROMATOGRAPHY=LC
55.01886	4718.1
55.05484	7028.7
55.74203	3506.3
57.07059	16673.6
67.05486	29137.5
69.0705	93003.9
71.04983	9217.5
71.08616	34889.1
73.06518	4157.5
77.45192	3896.1
81.07043	38995.9
83.08582	4866.2
85.0653	8073.9
92.52789	3799.9
93.07032	10527.2
95.08597	80065.8
97.06528	23183.6
97.10185	3788.2
99.08087	22317.7
105.07012	7108.4
107.08567	7706.7
108.64222	3539.6
108.90669	3820.5
109.06524	5384.4
109.1016	31361.2
116.24266	3521.6
119.08585	5750.0
123.11722	4720.8
125.05981	10653.0
133.10152	7923.6
137.09613	16683.0
137.13239	5215.0
147.11658	6660.4
151.14857	10238.5
161.09709	5469.5
161.13239	4649.4
165.09175	5372.6
165.16377	9224.3
175.09682	5803.7
179.1058	6169.1
179.14351	10933.9
181.04782	3815.3
193.15892	15718.6
197.15428	4201.5
207.17424	8899.0
217.15952	5404.6
218.58389	23422.1
221.15407	11623.8
221.22688	11580.1
223.16895	4878.1
231.21071	5128.8
235.16934	18072.8
249.22144	81848.6
251.23721	5063.7
259.20547	7051.2
277.21564	48835.9
279.23163	6301.3
295.2283	4005.7
303.2012	5156.7
305.24667	4649.2
307.19006	11209.9
309.24057	4470.5
319.29767	6410.3
329.2832	13402.3
347.29449	5529.7
351.25305	4765.4
361.66406	3968.8
375.29053	11843.0
389.30569	8934.8
407.31573	63018.4
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HD3
PEPMASS=407.315334
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -27.9952; sirius atomic difference: -7C, 4N; buddy atomic difference: -1C, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
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USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HD3
SCANS=1250
ADDUCT=[M+H]+
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FORMULA=N/A
SPLASH=splash10-0a4i-1898600000-d48033c0a40647fd449e
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
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1997.88013	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HD4
PEPMASS=407.315358
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -27.9951; sirius atomic difference: -1C, -1O; buddy atomic difference: -1C, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HD4
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HD4
SCANS=1251
ADDUCT=[M+H]+
EXACTMASS=406.30805811
FORMULA=N/A
SPLASH=splash10-004s-2945100000-fe0007e6cc7b593af508
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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1956.65491	192.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HD5
PEPMASS=407.315614
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -27.9949; sirius atomic difference: -1C, -1O; buddy atomic difference: -1C, -1O); potential ISF; spectral match to CCMSLIB00004704782, Methyl Deoxycholate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HD5
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HD5
SCANS=1252
ADDUCT=[M+H]+
EXACTMASS=406.308314255996
FORMULA=N/A
SPLASH=splash10-06em-9600000000-d476a3b9e3a19105c500
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive Plus
IONIZATION=ESI
CHROMATOGRAPHY=LC
55.055	8077.7
57.07044	4798.6
61.02895	2957.6
67.05154	4958.5
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105.07021	10116.8
107.08556	17122.4
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121.10117	32958.9
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147.11615	6871.5
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175.14764	5995.9
177.1637	3352.3
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191.17958	3720.3
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287.27332	13132.9
329.28302	9256.9
347.29333	9513.0
393.31784	2670.4
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HD6
PEPMASS=407.315561
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -27.9949; buddy atomic difference: -1C, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HD6
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HD6
SCANS=1253
ADDUCT=[M+H]+
EXACTMASS=406.30826081
FORMULA=N/A
SPLASH=splash10-0569-1933100000-0f09dc527d48f44592ef
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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351.25302	156.0
357.29572	188.0
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361.31625	160.0
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388.87378	232.0
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407.27155	192.0
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411.29315	148.0
932.33069	92.0
1387.53259	268.0
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1687.18774	152.0
1986.87585	192.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HD7
PEPMASS=407.315719
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -27.9948; sirius atomic difference: -7C, 4N; buddy atomic difference: -1C, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HD7
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HD7
SCANS=1254
ADDUCT=[M+H]+
EXACTMASS=406.30841898
FORMULA=N/A
SPLASH=splash10-0a4i-0689600000-33f991b96e095dcd852a
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HD8
PEPMASS=407.316025
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -27.9945; sirius atomic difference: -1C, -1O; buddy atomic difference: -1C, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HD8
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HD8
SCANS=1255
ADDUCT=[M+H]+
EXACTMASS=406.30872489
FORMULA=N/A
SPLASH=splash10-0fmj-1933100000-b4d5a32ba886c4708d31
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HD9
PEPMASS=407.316284
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -27.9942; sirius atomic difference: -1C, -1O; buddy atomic difference: -1C, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HD9
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HD9
SCANS=1256
ADDUCT=[M+H]+
EXACTMASS=406.30898376
FORMULA=N/A
SPLASH=splash10-0ar0-1933000000-48f2aaf81352a61bff9c
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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BEGIN IONS
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BEGIN IONS
TITLE=GNPS2LIB00000009HDB
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DATACOLLECTOR=helenamrusso
SMILES=N/A
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END IONS

BEGIN IONS
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NAME=Candidate bile acid C26_dihydroxy (delta mass -27.9933; sirius atomic difference: -6C, 2N, 1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HDC
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HDC
SCANS=1259
ADDUCT=[M+H]+
EXACTMASS=406.30992735
FORMULA=N/A
SPLASH=splash10-055b-2963100000-7b5ce4ad66d810a03ef0
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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408.26379	164.0
408.33209	200.0
411.24542	260.0
1685.62524	228.0
1911.11926	208.0
1920.42883	260.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HDD
PEPMASS=407.33186
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -27.9786; sirius atomic difference: -3C, 4N, -3O; buddy atomic difference: 3C, -4O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HDD
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HDD
SCANS=1260
ADDUCT=[M+H]+
EXACTMASS=406.32455995
FORMULA=N/A
SPLASH=splash10-000i-1519200000-bd7eccdc4e4da98fec38
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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410.25436	133.0
410.28586	140.0
411.20917	76.0
411.26215	69.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HDE
PEPMASS=407.335126
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -27.9754; sirius atomic difference: -3C, 4N, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HDE
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HDE
SCANS=1261
ADDUCT=[M+H]+
EXACTMASS=406.32782639
FORMULA=N/A
SPLASH=splash10-0a4i-1797400000-9d3882c96ecb3ac10ff8
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HDF
PEPMASS=407.335299
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -27.9752; sirius atomic difference: -3C, 4N, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HDF
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HDF
SCANS=1262
ADDUCT=[M+H]+
EXACTMASS=406.3279985
FORMULA=N/A
SPLASH=splash10-0a4i-0596500000-8b776e9934deb5bed45b
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
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BEGIN IONS
TITLE=GNPS2LIB00000009HDG
PEPMASS=407.335232
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HDG
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HDG
SCANS=1263
ADDUCT=[M+H]+
EXACTMASS=406.32793216
FORMULA=N/A
SPLASH=splash10-0a4i-0889700000-69c3895fb253b924d96b
MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HDH
PEPMASS=407.336395
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -27.9741; buddy atomic difference: -4C, 4H, 1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HDH
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HDH
SCANS=1264
ADDUCT=[M+H]+
EXACTMASS=406.329095263672
FORMULA=N/A
SPLASH=splash10-0a4r-4922400000-1eb36043da02b45916a5
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
55.78105	220.8
57.06953	1355.0
60.78886	239.1
62.40424	253.0
64.35488	213.4
69.06977	869.5
71.08506	2298.4
72.26383	260.8
73.06465	559.7
73.27964	225.0
81.06924	1193.5
83.04925	218.7
83.08473	1030.4
84.00112	242.4
85.06486	365.2
85.10058	2357.5
88.79035	245.3
89.05914	12328.9
89.56093	234.4
91.05466	484.4
93.0696	807.5
95.04901	518.3
95.08477	2101.2
97.06436	606.2
97.10076	1146.6
97.88602	261.4
99.08022	241.7
101.96659	278.2
105.06916	1182.2
107.06956	1506.3
107.085	1411.7
109.06429	414.9
109.1006	1699.7
111.08031	563.4
111.11681	413.3
113.05968	394.6
117.06968	426.2
117.09055	362.9
119.04894	227.8
119.08502	1326.5
121.03958	266.9
121.1007	1896.7
123.08047	896.9
123.11586	969.8
125.09607	411.1
125.42686	241.8
127.11095	250.6
129.03595	1067.0
130.08629	867.0
131.08554	441.7
133.06522	394.0
133.08528	6421.4
133.09947	1186.9
135.08049	484.1
135.11638	1318.9
137.09641	820.4
137.13243	732.1
139.07524	234.5
139.11194	671.1
143.08563	577.2
145.10149	703.8
147.07999	402.1
147.11623	1209.3
149.09586	923.5
149.13185	1258.6
151.07578	503.2
151.09647	568.0
151.11183	738.4
151.1479	530.3
153.19969	230.0
157.1008	993.3
159.11591	1191.3
161.062	428.2
161.09602	564.6
161.13184	967.3
163.11172	451.0
163.14807	647.8
165.0907	452.8
165.12747	444.6
165.16348	285.0
167.10677	299.3
169.10164	429.2
171.11752	769.2
173.09639	483.7
173.13203	990.2
175.11212	683.5
175.14891	579.6
175.85832	240.5
177.11261	846.7
177.12762	611.4
177.16446	492.6
179.10706	692.5
179.14366	442.0
182.85362	301.4
183.11731	729.7
185.13278	786.7
187.11235	556.1
187.14832	623.6
189.12796	444.6
189.16473	491.0
191.10687	580.5
191.14229	295.2
195.12096	747.2
195.13823	451.5
198.93973	222.0
199.14879	786.5
201.12703	498.0
201.16499	442.2
203.10664	435.3
203.14301	416.9
205.12265	413.8
206.49486	438.3
207.10202	267.7
209.13264	465.9
211.14745	431.3
213.12772	450.8
213.16435	747.1
217.15805	259.8
219.17404	263.0
223.14911	386.5
223.16896	260.6
224.22632	221.9
227.14348	486.5
229.19678	260.5
231.96655	244.4
233.15251	259.5
237.1268	410.7
239.14691	646.3
241.12152	419.9
247.91615	275.6
249.16464	535.6
249.18561	488.6
251.14426	279.2
257.22534	240.1
263.20129	592.4
265.15854	632.6
267.17435	417.0
267.72726	262.3
269.24734	490.4
272.19421	769.5
283.1705	296.3
287.20053	543.6
305.19049	442.7
309.18668	383.0
329.28433	891.5
333.27979	590.4
335.87518	237.0
339.2706	395.5
347.25836	654.4
347.29184	1086.5
357.242	383.7
357.27713	2400.4
361.31052	521.9
363.28888	270.8
370.36603	262.4
375.25052	564.0
375.28836	3832.2
389.27567	1881.9
406.33249	1722.6
407.09061	1358.6
407.13919	550.3
407.22559	6427.9
407.28021	11897.2
407.31833	2758.7
407.9978	2102.2
408.08795	1241.6
408.1434	520.6
408.23138	746.2
408.99918	994.0
409.10123	815.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HDI
PEPMASS=407.336731
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -27.9738; sirius atomic difference: -1C, 2H, 1N, -2O; buddy atomic difference: -4C, 4H, 1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HDI
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HDI
SCANS=1265
ADDUCT=[M+H]+
EXACTMASS=406.32943095703104
FORMULA=N/A
SPLASH=splash10-0a4r-5649200000-079f0d73666e0241e2d4
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
43.05369	187.1
43.08647	8.7
55.05494	374.7
57.06908	299.7
57.08643	16.7
67.0531	180.7
67.0914	7.3
67.20841	29.6
69.0694	290.0
69.42154	30.1
71.08495	91.3
79.05251	25.0
81.01633	63.5
81.06774	213.9
83.08498	663.2
85.10063	251.1
87.04591	47.0
87.59532	27.1
93.06863	133.8
95.0866	289.9
97.06612	96.6
97.09912	55.0
97.44929	32.7
105.06816	115.9
107.08612	111.2
109.42164	63.9
111.11787	69.1
119.0845	303.4
119.11614	15.0
121.0993	95.9
123.11748	304.0
123.15079	6.0
127.07575	160.6
131.08141	123.0
131.6028	18.0
133.05974	41.8
135.07941	65.6
135.11397	158.5
136.11813	72.6
139.07784	53.3
139.11502	17.4
149.13338	73.3
149.37134	62.5
152.02242	22.4
159.11761	242.0
161.09309	27.1
161.13072	85.8
163.14816	65.1
165.12379	97.3
165.16188	23.1
166.98854	14.6
167.23364	93.8
171.11978	82.9
173.13498	28.0
175.14594	118.5
175.31085	11.1
177.16423	13.0
178.14456	34.1
181.09955	27.8
181.11877	192.9
181.16025	13.0
189.16197	87.7
193.06668	93.8
193.15706	12.1
195.13528	317.6
196.13394	70.4
197.15012	89.0
201.15976	45.3
204.17371	104.7
207.1295	91.0
217.19125	98.0
218.15855	122.7
218.18645	14.0
219.17352	21.2
222.015	50.3
225.18298	45.0
227.13393	75.3
228.15613	12.9
241.18958	12.0
245.22453	53.1
249.24889	22.1
250.17398	119.5
253.20644	33.0
254.27098	34.2
259.16559	386.8
259.20175	182.0
261.21567	92.4
273.17407	17.7
277.05048	15.3
277.17703	93.6
277.21323	149.1
277.24908	36.8
279.23187	125.7
279.90005	14.3
280.80191	100.4
287.27377	75.4
288.24014	204.2
295.19342	190.9
301.92569	35.2
303.29819	19.3
305.24765	86.0
307.25977	9.0
311.23026	47.4
315.82709	39.6
317.73419	54.5
319.22552	123.2
319.26096	171.1
319.33743	75.3
325.177	310.5
325.28494	133.3
329.23877	165.3
329.28229	232.4
332.25977	54.0
333.35196	36.5
335.18234	22.8
343.297	47.0
343.33264	47.5
345.31296	74.8
347.28845	269.5
347.38773	18.2
353.28207	222.0
361.30368	297.9
361.34387	311.9
362.34894	86.7
366.2121	184.2
371.29572	380.0
371.85056	15.2
373.9928	6.0
389.29968	197.1
389.34048	1544.6
389.66165	47.3
389.96103	51.1
390.33383	120.1
390.8504	48.0
407.04758	10.0
407.11197	47.8
407.18088	55.0
407.23193	101.2
407.31244	606.0
407.34039	318.1
407.49005	34.5
407.66055	68.5
407.93756	9.1
408.00345	15.9
408.25168	18.8
408.31082	126.2
408.39584	57.0
408.66989	13.1
480.64371	27.0
977.43585	23.8
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HDJ
PEPMASS=407.336812
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -27.9737; sirius atomic difference: -4C, 4H, 1O; buddy atomic difference: -4C, 4H, 1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HDJ
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HDJ
SCANS=1266
ADDUCT=[M+H]+
EXACTMASS=406.32951225
FORMULA=N/A
SPLASH=splash10-0a4r-2953701000-49b6ae3571620bd97687
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
76.36439	72.0
80.4716	248.0
83.08498	308.0
84.66076	120.0
85.1014	1132.0
85.25819	64.0
86.10303	236.0
86.19148	212.0
87.04218	200.0
87.10388	168.0
89.03687	356.0
89.06033	2472.0
89.14571	196.0
89.41059	32.0
95.08713	200.0
97.09812	376.0
99.11921	780.0
100.3858	196.0
102.06602	276.0
102.82675	112.0
106.58829	288.0
107.08973	152.0
111.05763	152.0
111.11663	232.0
111.23161	96.0
112.06351	276.0
113.13338	904.0
114.09182	432.0
117.08779	212.0
121.06225	80.0
121.10381	248.0
122.56317	312.0
125.13417	432.0
127.15279	180.0
130.00237	128.0
130.05225	240.0
130.07718	64.0
131.07285	268.0
132.92477	152.0
133.08711	4860.0
133.13115	84.0
134.08748	512.0
134.10789	188.0
134.15855	172.0
134.62413	36.0
135.06279	224.0
135.09976	208.0
135.1179	360.0
137.1317	252.0
142.07404	148.0
143.06635	208.0
145.10442	296.0
146.09763	192.0
150.17009	96.0
151.0974	1036.0
151.14867	164.0
152.09364	148.0
155.09726	460.0
155.1443	180.0
155.26814	280.0
156.09174	216.0
157.09688	228.0
161.10172	204.0
161.11938	168.0
163.07353	200.0
168.11096	272.0
168.15994	176.0
169.19377	940.0
169.21866	28.0
169.30919	36.0
170.2011	220.0
171.02872	232.0
171.13794	56.0
173.13081	240.0
175.11154	252.0
177.05327	160.0
177.11322	2596.0
177.13368	224.0
177.60927	168.0
178.11571	232.0
178.95251	20.0
182.05099	200.0
183.11754	120.0
187.21077	60.0
189.04189	204.0
189.09523	220.0
189.19093	228.0
191.17601	160.0
195.12529	344.0
196.12804	144.0
197.72702	232.0
203.14249	200.0
205.12523	112.0
207.05029	200.0
210.49615	184.0
211.16013	228.0
213.15829	180.0
213.22295	348.0
214.22783	148.0
215.12213	188.0
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218.60036	172.0
219.10625	164.0
221.144	484.0
223.11803	144.0
223.15366	112.0
223.17445	116.0
226.08571	176.0
229.08504	192.0
231.17516	216.0
233.06993	244.0
236.16235	192.0
238.2507	128.0
239.05849	276.0
239.1499	3820.0
239.52289	96.0
240.15437	892.0
240.57637	96.0
240.77069	36.0
241.17499	184.0
241.21205	176.0
242.8018	76.0
245.18378	188.0
247.00835	152.0
251.07457	156.0
257.17874	132.0
257.2457	820.0
257.27267	304.0
257.97647	48.0
258.24478	184.0
259.18356	212.0
262.34412	144.0
262.60181	160.0
267.17072	252.0
269.06216	100.0
269.22525	112.0
271.1272	84.0
275.86511	96.0
277.10815	208.0
278.10522	116.0
287.15625	120.0
289.17789	200.0
290.2066	44.0
291.15234	160.0
292.14038	292.0
293.13348	308.0
293.19818	124.0
293.28668	52.0
294.17603	120.0
297.24622	188.0
301.2081	76.0
301.27661	420.0
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302.42392	44.0
304.64423	136.0
305.96432	64.0
306.07562	172.0
307.66727	200.0
309.18613	264.0
315.15427	176.0
317.26135	248.0
317.31448	172.0
318.20386	296.0
318.69366	196.0
319.28665	144.0
323.22076	136.0
324.27606	176.0
329.2825	148.0
330.18866	92.0
331.6824	244.0
333.16501	68.0
334.1637	208.0
338.22836	136.0
339.23096	188.0
345.3147	164.0
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353.2164	160.0
355.2196	164.0
359.25217	124.0
363.3114	468.0
364.19263	168.0
364.31509	300.0
365.26837	208.0
366.26459	240.0
371.19708	176.0
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372.30493	248.0
376.23203	68.0
382.21371	128.0
384.24149	332.0
384.74051	148.0
389.1167	172.0
389.23044	144.0
389.29712	124.0
389.34027	116.0
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391.33075	184.0
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396.92471	140.0
398.29245	196.0
398.43927	160.0
398.57422	116.0
398.77271	144.0
398.89182	44.0
398.93152	68.0
399.1301	168.0
402.75281	100.0
405.25443	244.0
405.30646	140.0
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405.61871	76.0
405.97116	72.0
406.25803	1004.0
406.37186	96.0
406.54422	44.0
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406.89706	60.0
407.0976	60.0
407.1337	84.0
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407.25754	152.0
407.33728	6532.0
407.45871	32.0
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408.11716	56.0
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409.26355	1408.0
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410.3797	112.0
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537.26117	140.0
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611.49249	112.0
613.33521	356.0
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615.34863	120.0
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616.3349	180.0
616.98663	80.0
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622.30688	72.0
630.32263	148.0
635.39661	92.0
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663.48218	100.0
666.51221	104.0
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683.43347	72.0
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707.47748	188.0
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781.53638	84.0
793.53204	136.0
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796.55859	332.0
796.80615	24.0
797.51776	212.0
797.53174	108.0
800.67761	60.0
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1162.98145	160.0
1280.27527	20.0
1362.41565	148.0
1521.49609	20.0
1797.00049	116.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HDK
PEPMASS=407.351807
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -27.9587; sirius atomic difference: 4H, -2O; buddy atomic difference: 4H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HDK
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HDK
SCANS=1267
ADDUCT=[M+H]+
EXACTMASS=406.344506640625
FORMULA=N/A
SPLASH=splash10-000i-4439000000-33a175c1f69418edcd5c
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
38.96176	17.5
43.05494	528.6
51.02213	68.5
55.0539	572.5
55.08676	21.1
57.03236	186.1
57.04087	137.2
57.07081	518.3
57.09811	8.7
57.3919	68.0
58.53782	44.4
60.05542	195.2
67.05465	148.0
67.18117	28.9
67.29179	38.1
69.06866	317.2
69.43298	23.0
71.04751	146.2
71.08521	324.1
71.11441	14.7
81.0444	144.7
81.07063	233.8
81.10316	8.3
83.04794	241.1
83.08608	688.5
83.12695	11.7
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85.06464	144.3
85.10052	222.2
93.06929	673.8
93.23504	21.5
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97.06273	109.9
97.10091	791.1
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105.06716	53.8
105.96262	8.1
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107.08493	162.6
108.08524	32.3
109.06175	289.8
109.10176	342.4
111.07755	36.2
111.1172	185.2
111.16087	6.1
113.05589	69.7
113.0938	236.4
119.08431	438.2
121.10165	211.6
121.13625	25.1
121.4315	38.2
121.45578	20.5
123.07918	122.4
123.11564	231.1
123.16178	5.0
125.09598	581.3
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128.28328	90.3
131.08435	159.1
133.09764	166.0
135.07996	211.9
135.11858	163.9
135.31113	9.2
137.0936	142.9
137.12976	22.2
139.07608	227.5
139.11136	635.8
139.14845	81.1
141.06764	122.9
141.80768	53.5
142.12657	31.7
145.0999	258.9
145.41997	15.0
147.11575	125.2
149.02623	174.0
149.09268	163.6
149.13156	238.8
155.00751	76.3
155.12984	13.0
159.11285	92.5
161.0952	68.6
161.13025	255.9
163.14702	480.9
167.1394	26.0
175.10739	46.1
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177.16405	128.5
179.10898	76.7
181.15668	137.2
181.55899	41.1
183.17519	89.2
184.06944	170.6
184.09853	15.1
185.13385	51.5
187.11188	85.3
187.14633	180.7
187.90654	26.0
188.76257	9.2
189.12534	99.8
189.16425	180.4
191.14404	51.6
191.16884	17.0
193.1555	59.1
193.18715	45.9
203.16313	38.3
205.19234	117.7
207.13757	478.3
207.17017	190.1
207.21126	181.4
209.12596	72.0
211.06767	52.0
213.1572	51.7
214.42116	100.4
217.19188	41.4
218.19891	69.3
219.20555	19.1
221.18759	59.1
221.24396	41.1
223.51717	49.0
225.18221	9.0
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229.19241	51.8
231.20796	57.2
233.11508	36.4
235.14853	71.3
235.16618	69.5
235.20042	45.6
235.75606	13.0
235.94749	21.1
237.18387	172.1
237.22737	10.0
245.21637	54.1
247.24425	200.6
249.1857	129.4
249.22104	136.7
251.1265	72.4
251.19995	76.7
251.23209	133.0
257.22519	104.1
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262.22321	100.0
263.20374	64.2
263.23361	549.4
263.31131	29.0
263.77988	19.0
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264.92215	14.1
265.2428	47.9
265.37964	11.7
265.66971	8.0
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277.25098	328.2
278.07324	29.4
278.83224	108.2
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279.2688	104.2
287.19742	38.0
287.263	22.2
289.25253	161.0
289.32294	8.0
290.25406	24.9
291.15955	7.1
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291.26212	208.6
291.56024	18.4
292.19455	60.1
292.23459	18.0
292.31186	30.2
295.23486	154.9
297.25189	63.8
301.24948	104.3
301.28625	49.1
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309.259	76.9
311.23749	70.3
311.27179	29.6
319.25662	213.4
319.32413	10.1
319.92297	26.7
323.00214	42.4
326.87616	36.0
327.30084	136.4
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329.36926	6.1
331.25128	35.1
333.27808	112.2
336.18378	11.2
337.20483	19.3
343.29263	42.8
343.33185	418.0
344.32401	23.0
344.66608	22.5
345.26837	30.2
346.01871	9.8
347.29144	201.4
350.66397	33.1
353.32349	148.3
354.31122	139.0
355.21268	57.1
355.26352	70.0
359.48489	105.6
361.30243	117.1
361.34677	726.2
361.73587	7.1
362.31161	75.1
362.34766	162.2
362.93402	11.0
363.1593	44.8
363.72479	38.1
363.94171	12.0
364.8316	33.3
365.13715	19.3
371.2511	89.7
371.33069	1072.3
371.42285	11.2
371.59097	34.0
371.9541	21.3
372.33551	71.1
375.2887	230.6
389.29581	84.2
389.34061	9874.2
389.64334	45.0
389.6777	28.3
389.80811	11.0
389.83401	82.0
389.91513	46.0
389.96948	24.6
390.05527	10.0
390.11212	53.5
390.27512	13.0
390.34842	690.9
390.78256	70.7
391.0524	31.2
391.84973	33.4
392.14145	12.9
392.81345	17.2
396.84976	33.2
396.9487	23.7
407.23135	46.3
407.27124	184.8
407.31036	271.5
407.34921	254.5
408.30969	211.3
478.31616	152.0
1087.78955	5.3
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HDL
PEPMASS=407.352173
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -27.9583; sirius atomic difference: 4H, -2O; buddy atomic difference: 4H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HDL
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HDL
SCANS=1268
ADDUCT=[M+H]+
EXACTMASS=406.344872851563
FORMULA=N/A
SPLASH=splash10-0007-7974300000-8d63bd2d99070d066f4e
MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
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57.03278	156.5
57.06901	344.6
67.05489	286.0
69.07002	698.7
71.04891	422.8
71.08605	485.9
79.0534	137.9
81.06911	651.8
83.08524	246.9
85.06413	37.0
85.10258	48.2
86.09634	33.0
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91.05408	279.8
93.06932	335.4
93.09096	24.3
95.08638	683.2
96.08887	159.4
97.09991	164.1
99.08094	536.0
99.114	10.8
99.16846	58.6
99.37155	113.9
105.06805	171.5
109.1003	350.9
111.11544	217.9
111.2256	35.6
111.33472	37.0
113.06037	117.5
114.0985	365.1
119.0852	443.1
121.09949	765.5
123.08026	33.2
123.11513	703.1
123.15738	7.0
127.05193	22.0
130.07399	73.1
131.10316	178.2
133.09904	70.9
135.07951	108.1
135.11565	75.2
137.09601	136.7
137.13086	86.7
140.07425	83.2
141.09172	94.9
143.0853	121.4
145.10037	319.1
149.13223	659.2
151.14989	79.2
153.08907	125.3
153.12527	184.6
155.10809	114.3
157.09935	171.0
157.12825	5.0
159.11815	210.4
160.34581	27.8
161.13065	357.1
163.14496	390.1
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163.69472	25.0
167.14076	45.9
170.11937	109.1
171.24466	15.0
175.14601	92.9
179.13997	176.8
182.18701	76.1
186.26688	18.0
186.76282	13.0
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191.14513	32.6
191.17912	58.9
195.10257	43.2
199.15028	133.6
200.15193	47.5
200.20132	461.1
203.18173	42.0
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209.18434	70.6
211.21309	195.8
213.16368	76.4
223.14703	138.4
229.16037	84.2
235.202	158.4
235.23477	77.0
237.15848	56.9
239.53581	19.9
251.29195	108.4
261.25449	64.8
261.78271	35.1
263.22968	61.6
266.28308	58.2
267.1727	62.7
273.25748	453.5
274.25952	84.9
275.27188	111.4
276.27127	124.5
279.23236	232.9
280.06061	35.4
281.18805	126.3
283.22766	41.9
285.18567	179.5
287.27316	70.9
289.28381	92.4
291.26727	2795.3
291.33167	35.2
291.61642	53.2
292.27118	333.0
292.5206	7.6
293.22809	138.1
293.27499	123.1
294.31885	58.5
295.38492	36.5
295.64093	59.8
300.26929	158.8
301.13611	20.7
305.29102	29.8
309.21692	80.3
309.95999	60.5
310.2262	43.1
310.30896	66.4
312.14786	30.1
319.26254	94.3
319.29959	94.7
324.88599	66.3
325.28625	76.3
328.23407	56.8
329.28354	63.3
335.23398	171.1
343.29184	122.8
344.34183	30.0
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348.29562	118.7
351.34216	130.0
361.2894	113.0
361.32846	68.6
363.31934	15.9
371.33054	364.5
371.36823	6.1
372.33154	28.8
374.33414	59.1
377.2847	23.0
378.31137	7.1
380.10464	17.2
380.31668	75.8
389.34265	634.7
390.34375	558.3
391.26242	58.0
391.3299	45.0
392.40182	107.7
407.0542	51.0
407.08478	70.4
407.10556	42.1
407.18839	183.9
407.23608	87.4
407.28839	57.0
407.33008	118.0
407.3902	46.8
407.42969	171.3
408.05264	10.3
408.09979	44.7
408.18735	73.5
408.25082	92.8
408.34067	370.1
409.18518	189.9
409.22589	64.8
409.3103	272.0
409.3414	161.0
409.44989	70.2
409.711	30.0
409.74969	18.1
410.3093	87.5
410.36618	148.1
410.44287	38.0
411.1593	127.7
411.34024	110.0
411.85907	50.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HDM
PEPMASS=408.293456
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -27.017); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HDM
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HDM
SCANS=1269
ADDUCT=[M+H]+
EXACTMASS=407.28615588
FORMULA=N/A
SPLASH=splash10-0a4r-2944500000-5d27c10b4a66947340f4
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
79.0542	24.0
81.06742	133.0
81.21563	24.0
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84.04388	29.0
91.05547	21.0
91.27468	18.0
91.54534	20.0
93.06662	30.0
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105.04383	28.0
109.05849	37.0
109.09995	46.0
111.04493	29.0
111.11656	28.0
119.01836	29.0
121.09898	97.0
123.11551	50.0
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133.103	37.0
135.11446	86.0
135.16451	16.0
136.04218	296.0
136.36363	15.0
136.79727	13.0
137.04726	17.0
137.09554	41.0
137.13141	52.0
139.10527	24.0
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149.13354	92.0
154.94318	16.0
157.10233	50.0
159.11311	22.0
161.13092	23.0
161.96687	27.0
163.11101	28.0
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175.15208	41.0
177.12622	19.0
177.16124	50.0
180.95729	26.0
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183.04355	41.0
183.0686	27.0
191.15208	32.0
191.18214	64.0
195.10938	16.0
195.13921	42.0
201.08238	26.0
203.14581	27.0
205.10736	21.0
205.19557	28.0
213.13205	20.0
213.16707	48.0
215.17818	41.0
217.07779	28.0
217.16246	21.0
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224.20831	19.0
237.60301	26.0
239.14459	32.0
241.16058	23.0
245.1958	17.0
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268.14648	27.0
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353.24411	25.0
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388.26422	26.0
390.27335	29.0
391.31503	90.0
392.32135	24.0
393.22717	59.0
393.31027	27.0
393.34335	23.0
406.27615	19.0
406.30829	39.0
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407.26474	51.0
407.35129	112.0
408.20663	34.0
408.29648	253.0
408.36392	21.0
409.17459	19.0
409.21396	54.0
409.28268	109.0
409.3783	29.0
410.25302	21.0
410.29654	68.0
410.34006	42.0
411.24097	15.0
411.27734	24.0
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412.33932	27.0
415.22263	24.0
417.25659	20.0
445.24771	23.0
445.30075	23.0
471.22577	12.0
691.46979	28.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HDN
PEPMASS=408.308281
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -27.0022; sirius atomic difference: -2C, -1H, 1N, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HDN
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HDN
SCANS=1270
ADDUCT=[M+H]+
EXACTMASS=407.300981021104
FORMULA=N/A
SPLASH=splash10-0ff0-9574100000-733cdeadd0409a0dfdaf
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
51.48996	2166.2
53.7479	2205.3
57.07059	11002.4
58.49338	2371.8
59.36479	2362.7
59.73092	2570.0
67.00351	2521.4
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71.08619	10736.2
73.02902	10637.6
74.49906	2209.5
79.05496	4897.4
81.01917	107009.7
81.07043	23194.0
82.82833	2437.5
83.08617	11518.7
85.0654	4045.3
89.06012	6222.6
91.05462	3409.1
93.07033	6595.3
94.02674	47052.7
95.03466	3217.6
95.08598	17172.5
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105.07014	5240.6
107.08598	12294.5
108.04237	6032.1
109.10139	13637.0
112.49339	2679.1
119.08556	13498.0
121.10172	3558.0
122.05763	10679.0
123.11705	3029.8
129.62022	3064.1
131.08521	3207.3
133.08559	4035.1
133.10115	5631.4
134.10405	2654.8
134.8674	2619.7
135.117	4384.1
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137.48029	2814.2
147.11674	6951.4
150.089	6786.4
151.09592	2442.1
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161.13176	3135.1
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164.10422	3861.5
171.11664	5767.4
175.14812	11682.4
178.12016	17080.2
189.16312	5003.1
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206.15193	12329.1
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219.20815	2951.4
219.92081	2797.8
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231.21046	6794.8
248.16202	3239.1
250.17747	89473.0
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266.173	22723.7
284.26572	18410.4
285.27075	4037.5
315.26758	6825.5
329.28433	3358.4
333.27856	5105.9
347.29483	16844.2
355.55093	3032.1
357.27832	17571.8
358.28085	14600.3
361.31232	5597.6
362.30606	12392.1
363.32269	11487.1
364.32928	4188.9
364.59497	3303.7
366.31564	3727.3
367.32129	3246.9
370.7818	2830.6
371.29373	3574.5
375.28964	5815.9
376.28864	3456.4
389.30374	24355.1
390.30624	19046.3
407.31625	4580.3
408.31342	4687.9
409.2196	19631.7
409.32834	6831.4
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HDO
PEPMASS=408.308449
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -27.0021; sirius atomic difference: -5H, 3N, -4O; buddy atomic difference: -6C, -5H, 7N, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HDO
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HDO
SCANS=1271
ADDUCT=[M+H]+
EXACTMASS=407.30114905
FORMULA=N/A
SPLASH=splash10-0mb9-1895300000-d29de578915bf5b3007d
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
81.01556	188.0
82.87782	20.0
85.10073	196.0
87.632	20.0
89.05596	248.0
89.38837	20.0
91.61452	20.0
91.81635	20.0
95.06612	192.0
95.08485	1040.0
95.1398	20.0
95.19993	108.0
96.39474	20.0
96.93229	232.0
97.09287	168.0
97.10658	200.0
97.19477	164.0
99.55517	20.0
102.91779	20.0
103.52174	20.0
104.81841	20.0
105.07014	544.0
107.08591	240.0
107.56168	20.0
108.04053	224.0
108.09019	320.0
109.09856	1808.0
110.23808	20.0
110.73546	20.0
113.96599	20.0
114.3441	20.0
119.08213	176.0
119.31005	20.0
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120.76295	96.0
121.09838	844.0
122.84747	180.0
123.07455	240.0
123.11529	1624.0
123.28638	196.0
123.31729	120.0
124.09124	260.0
125.01429	20.0
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133.09904	244.0
134.54353	20.0
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135.37503	112.0
135.71065	20.0
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136.12091	20.0
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137.13089	180.0
138.23294	20.0
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140.05518	20.0
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145.11012	284.0
145.21228	116.0
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148.19588	20.0
149.12828	396.0
149.13283	252.0
149.14148	272.0
149.81949	20.0
150.07999	112.0
150.98497	20.0
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151.09248	180.0
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153.04651	152.0
153.12523	244.0
156.7905	20.0
157.10846	280.0
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160.26497	20.0
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166.0114	20.0
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187.14116	468.0
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241.26384	20.0
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366.60898	20.0
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370.33755	176.0
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771.41907	20.0
773.26453	20.0
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813.26514	20.0
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886.64038	20.0
892.65936	20.0
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978.16187	20.0
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994.37061	20.0
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1006.43793	20.0
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1891.82825	20.0
1911.72656	20.0
1962.1875	20.0
1969.12476	20.0
2002.46362	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HDP
PEPMASS=408.309418
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -27.0011; buddy atomic difference: -2C, -1H, 1N, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HDP
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HDP
SCANS=1272
ADDUCT=[M+H]+
EXACTMASS=407.302117724609
FORMULA=N/A
SPLASH=splash10-055r-2739100000-612187e1abdc3d608d2c
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
39.07504	14.0
60.07898	25.6
64.22661	53.6
79.05482	325.2
79.09341	18.2
81.06893	57.3
97.09762	122.6
107.05262	25.8
107.08362	77.5
121.09959	91.3
133.68147	25.6
135.11603	148.7
137.13278	81.3
145.06346	255.7
145.09708	48.9
151.11168	164.3
151.14159	128.9
159.08009	151.7
161.13335	226.2
163.1481	23.3
168.99179	49.5
170.00179	27.6
175.07309	89.9
175.14566	279.4
177.16237	140.1
177.18979	10.0
179.1021	24.7
187.10199	71.3
192.17932	160.2
192.21585	10.0
199.14563	88.3
201.15993	46.3
221.15033	38.8
229.10957	105.9
229.19266	93.4
237.10997	87.9
243.21254	25.5
245.21904	46.5
247.16252	90.1
253.10461	109.3
255.17384	66.1
255.20412	53.7
257.14639	92.3
257.18454	59.1
269.02905	41.1
275.19263	79.8
285.2478	55.9
289.20959	13.6
291.23718	28.3
298.00888	41.6
311.22897	119.0
313.25696	146.1
327.25949	155.7
328.26016	47.4
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330.17758	17.5
331.25824	247.8
332.26099	73.7
333.14856	98.1
334.15002	169.2
335.16571	722.1
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337.2486	95.3
338.22516	120.8
345.27429	127.2
346.27399	17.4
347.29147	101.1
355.26416	371.4
370.53757	37.0
373.71985	15.4
401.00854	50.8
408.29303	78.5
408.3428	109.9
409.3035	158.4
409.42511	107.8
410.02118	33.2
410.53525	19.1
466.12933	17.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HDQ
PEPMASS=408.368494
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -26.942; sirius atomic difference: -1C, 5H, 2N, -3O; buddy atomic difference: -3C, 3H, 5N, -4O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HDQ
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HDQ
SCANS=1273
ADDUCT=[M+H]+
EXACTMASS=407.361193519889
FORMULA=N/A
SPLASH=splash10-000w-0279100000-94dada54b01747aac8e7
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=SCIEX
INSTRUMENT_MODEL=TripleTOF 5600
IONIZATION=ESI
CHROMATOGRAPHY=LC
57.07149	0.0
59.06403	0.0
71.08672	0.1
85.1015	0.0
89.05946	0.2
133.08578	0.1
153.09149	0.0
161.12585	0.0
163.1555	0.1
165.1308	0.0
177.1181	0.1
177.15981	0.1
180.97932	0.0
191.17558	0.0
194.11626	0.0
195.03479	0.3
195.12018	0.5
198.17896	0.0
198.98943	0.1
203.17648	0.0
205.2001	0.0
214.1512	0.0
215.1767	0.1
219.19772	0.0
223.23677	0.0
237.08386	0.1
240.2688	0.0
247.24408	0.4
247.25868	0.0
265.25244	0.5
269.22253	0.0
271.2435	0.1
281.39716	0.1
282.2793	2.7
282.30997	0.2
285.27518	0.1
309.22839	0.1
311.27448	0.1
329.28113	0.3
329.30313	0.1
347.22467	1.7
347.29083	0.3
347.31686	0.2
347.3396	0.1
348.23007	0.2
365.21844	0.1
365.23389	0.1
365.25198	0.1
391.34348	1.7
408.14465	0.1
408.17599	0.1
408.24869	0.1
408.33276	0.1
408.36636	0.4
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HDR
PEPMASS=408.369485
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -26.941; sirius atomic difference: -1C, 5H, 2N, -3O; buddy atomic difference: -3C, 3H, 5N, -4O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HDR
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HDR
SCANS=1274
ADDUCT=[M+H]+
EXACTMASS=407.36218522875504
FORMULA=N/A
SPLASH=splash10-053b-4932200000-16c1c6ba3af0c91cc801
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive HF-X
IONIZATION=ESI
CHROMATOGRAPHY=LC
55.055	12790.1
55.2596	899.8
57.03429	3732.1
57.07064	20343.4
59.0499	2626.7
59.6326	874.6
62.67714	878.7
64.36632	1058.2
67.05498	11110.1
67.53576	1232.3
69.03432	2935.2
69.07059	30211.1
69.07259	1806.3
69.91508	911.3
70.07401	1349.9
71.04987	3720.6
71.08623	17533.8
72.08947	1092.3
73.06555	3113.1
79.05491	5058.0
81.01916	13017.7
81.03436	1231.4
81.07055	28080.4
82.07392	1777.4
83.04974	4478.2
83.08617	24806.2
84.08949	2283.0
85.02905	2171.0
85.06542	8200.2
85.10181	10292.0
87.04462	3083.5
89.0603	77213.1
90.06355	1709.9
90.97735	1030.5
91.05495	3204.7
93.07043	13481.2
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95.08607	38673.3
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97.06532	12274.4
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98.10506	1316.0
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101.0602	5606.6
101.09678	1031.8
105.03403	2045.6
105.07039	7647.9
107.0707	7784.4
107.08595	19301.2
108.04247	1963.1
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109.0653	6856.6
109.10161	41973.9
110.10508	3809.4
111.04444	4101.1
111.08086	8096.8
111.11726	9665.6
113.0601	5997.7
113.09657	2689.3
115.03931	1263.5
115.07571	7027.5
117.06991	1281.1
119.08583	14411.5
120.08935	904.1
121.06506	3381.3
121.10151	22186.5
122.10468	1948.7
123.04213	3892.3
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123.11711	27270.9
124.12071	2154.5
125.05998	5709.5
125.09636	9511.2
125.13257	4383.2
127.03924	925.3
127.07584	3743.3
127.112	5266.7
129.05476	1094.9
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130.08623	1261.5
131.07048	2324.9
131.08568	5361.6
133.06505	1423.1
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133.10138	18128.5
134.08965	2931.4
134.10474	2313.8
135.08078	5939.6
135.11691	17336.5
136.07396	1509.9
136.12045	1296.0
137.05977	2067.5
137.09621	11197.2
137.13266	13850.2
138.13594	1932.0
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139.58411	995.8
141.09128	2534.3
141.12724	1288.1
143.07086	1038.6
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143.10703	3439.0
145.10123	8316.7
146.10481	1173.9
147.0807	2752.7
147.11702	12618.5
148.11993	1744.8
149.02382	1102.7
149.05992	6160.7
149.09616	6056.1
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150.08908	1264.0
150.13611	2268.9
151.07567	4181.0
151.0968	7730.3
151.11171	7443.4
151.14833	9998.3
153.05428	1591.8
153.09114	4868.1
153.12778	4370.0
155.08572	2589.5
155.10699	4345.8
155.14323	1752.3
157.08618	1499.2
157.10136	4528.3
158.10463	945.1
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159.1169	10242.3
161.0963	6937.8
161.13268	9350.9
163.07556	5608.2
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163.14804	10327.3
164.10516	2470.7
165.09117	3216.6
165.12741	5620.9
165.16415	3967.1
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167.14346	3182.5
169.08548	1099.5
169.10152	2115.5
169.12267	1920.9
171.08028	1763.7
171.10188	1823.3
171.117	4580.3
171.48618	850.6
173.09627	7857.3
173.1326	7609.5
175.076	1462.6
175.11176	5032.2
175.14828	7858.1
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177.09068	4085.5
177.11243	9017.1
177.12775	4013.3
177.16394	6767.1
178.12103	2073.7
179.06802	2513.8
179.10649	4412.0
179.14337	3472.2
179.17973	2347.9
181.08505	1476.0
181.10144	2131.4
181.12256	3638.3
181.15897	1543.5
182.07971	960.0
183.10245	1066.3
183.1172	3829.3
183.13847	1751.6
183.1748	1128.7
185.0965	2726.1
185.11792	1030.3
185.13243	5049.9
187.11197	4419.1
187.13306	1084.0
187.14848	6423.7
189.09154	2668.1
189.11266	1232.4
189.12769	4304.4
189.16408	5889.2
191.10706	3400.7
191.14322	2950.9
191.17937	5078.3
192.13615	2497.4
192.14633	1422.3
192.18311	1217.7
193.08455	1881.4
193.1017	1676.3
193.1228	3631.9
193.15909	3704.0
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195.101	3192.7
195.12302	98152.2
195.13855	3353.0
196.12592	5927.5
197.09639	1838.7
197.13264	3699.8
199.11195	3935.8
199.14864	4314.4
201.09085	1568.9
201.12766	2286.2
201.16373	3292.8
203.10663	2325.4
203.14377	3500.5
203.1799	4097.8
204.24481	969.1
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205.19537	2805.3
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207.11748	2358.8
207.13817	4222.5
207.17534	1549.1
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209.1331	3849.2
209.15396	2697.0
209.19048	1036.4
210.73552	2357.8
211.11194	2332.1
211.14857	3567.4
213.09087	1169.3
213.12805	3217.8
213.16441	3068.9
213.18484	4815.5
215.14346	2329.1
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217.15868	1905.4
217.1956	3850.5
219.10039	1848.5
219.13783	1690.2
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221.11731	1524.5
221.13293	2789.9
221.15361	2565.6
221.17537	3704.9
221.19009	1474.9
223.09457	1390.2
223.1123	1837.2
223.14838	3521.6
223.16939	1521.4
225.12761	2738.4
225.16478	2862.5
227.10675	1530.8
227.14285	2717.5
227.17998	1687.8
227.20004	5312.9
229.12251	1217.7
229.15904	2338.0
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233.13251	1707.4
233.15388	3082.8
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235.13115	1427.0
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235.20638	2801.8
236.16238	3539.8
237.11008	5280.5
237.12703	1375.3
237.14919	980.3
237.16423	3292.0
237.18507	1708.4
239.10643	1403.6
239.14413	1300.2
239.18022	2272.4
241.12297	1868.1
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241.19554	1614.5
243.17468	1286.5
243.21057	1072.0
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245.22792	1100.3
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247.16933	1217.2
249.11084	1197.3
249.12752	1249.6
249.16446	2596.4
249.18542	1787.8
249.22137	1211.6
250.1779	13660.0
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253.12274	1035.3
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255.13867	1498.4
255.17416	2744.3
255.23192	2010.3
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263.1796	2300.8
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267.17535	5505.5
269.15317	1224.7
269.18948	1587.7
271.13416	1137.1
271.16901	1279.3
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273.14581	1070.8
273.16367	1052.3
275.20148	1090.3
275.2735	1054.6
277.15894	2156.9
277.19574	1061.4
277.21637	2416.1
279.17371	1447.7
279.23199	1490.0
281.15372	1372.1
281.19025	1706.5
283.16928	14607.4
285.18463	2587.4
285.22232	1484.4
289.17828	1311.6
291.15594	1518.4
291.23193	2613.0
293.13678	1802.4
293.24689	1159.8
295.15189	1247.8
295.20572	2245.1
299.20078	1261.5
299.23834	1712.2
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305.19083	2203.2
305.24725	1286.3
307.15103	1288.2
307.16956	1686.6
307.18808	1584.6
309.18356	1220.0
311.23752	1388.1
317.24753	2185.6
319.16986	1087.3
319.207	1333.8
319.26254	3557.5
321.16754	1628.3
321.28003	1115.4
323.20071	1627.1
325.21625	1370.3
327.23151	1883.6
329.2847	2019.2
329.31949	1314.6
331.26376	1973.7
331.29987	3137.4
333.27881	3508.7
335.20032	2032.7
335.23724	2082.0
335.25751	1494.2
337.21561	1288.7
339.26825	1191.8
341.28415	3236.3
343.26392	2021.5
345.24142	1621.6
345.27936	2184.9
347.14841	1065.1
347.29456	4909.9
347.33096	1394.4
349.16183	2371.0
349.19794	1621.6
349.25238	2460.8
349.31094	3544.0
351.1416	1265.7
351.17834	2562.4
357.27908	6090.2
357.31598	1230.5
358.28293	1967.6
359.25833	1877.1
359.29443	11028.8
360.29953	1598.5
360.32343	14149.1
361.32791	14662.2
362.32919	1507.4
367.13516	1057.9
371.29517	1897.7
373.31131	3516.6
375.23218	2895.3
375.2897	12159.2
375.32648	3174.9
376.29294	4015.6
376.32895	1451.4
377.24728	4121.4
377.30646	6505.1
377.34204	1625.6
381.27872	1408.1
389.24805	2582.1
389.2825	2369.6
389.30621	4260.5
389.34189	3727.0
390.31021	1555.0
390.34418	1872.3
391.21173	1071.9
391.26266	1698.0
391.30096	4930.2
391.34277	15430.6
392.34573	3225.7
406.29755	1652.8
406.32919	23011.2
406.37509	1427.4
407.13824	1493.8
407.16891	7625.2
407.20447	12014.4
407.23602	2083.2
407.25345	1960.1
407.27679	5707.5
407.29398	6193.6
407.31137	10138.4
407.33954	12761.2
407.38733	2019.1
408.1698	2558.7
408.20483	2919.7
408.23593	1297.3
408.28134	1632.7
408.2933	1632.6
408.31821	3949.3
408.36041	1367.1
409.14972	3707.0
409.18372	18381.8
409.22025	19631.8
409.27246	3409.6
409.31357	48784.6
410.18759	2816.4
410.22415	1711.7
410.27658	1174.8
410.31406	8973.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HDS
PEPMASS=409.299667
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -26.0108; sirius atomic difference: -2C, -2H); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HDS
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HDS
SCANS=1275
ADDUCT=[M+H]+
EXACTMASS=408.292367358398
FORMULA=N/A
SPLASH=splash10-0a4r-2974200000-5b8ad8437c76eed11838
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
43.05385	32.3
44.67294	23.8
45.03391	87.0
55.63565	39.9
57.06977	299.2
67.05491	190.1
71.04772	29.3
71.08567	416.3
75.04188	23.0
81.06848	204.1
85.1019	143.0
86.09784	49.0
95.08499	125.0
96.08849	190.7
97.06202	24.2
99.078	183.6
105.06956	23.2
107.08656	74.0
109.04155	262.0
109.06091	111.9
109.1039	90.6
110.10414	89.7
111.11557	128.7
113.09612	124.3
113.13222	7.2
119.0847	371.9
121.09788	241.1
123.07864	29.0
123.11668	331.2
123.15624	11.0
125.05991	18.0
131.08237	178.2
131.11366	15.3
133.09303	171.8
135.11363	176.7
137.09259	155.2
137.13173	234.8
143.08711	67.6
145.09688	28.0
146.25554	75.6
146.97807	135.6
147.11644	678.8
147.66335	18.0
149.13118	204.3
149.18851	5.0
151.11401	33.2
155.00406	55.5
155.10605	137.9
157.09833	83.5
159.11157	25.1
161.12967	280.3
165.12755	176.1
169.11876	67.4
169.99744	96.6
171.09607	90.5
173.13069	7.3
174.13536	176.1
175.1438	368.9
177.1573	27.2
183.05084	47.0
184.07578	191.2
185.13019	149.0
185.44598	17.4
187.14574	138.4
187.48695	15.8
189.16618	169.7
195.1736	162.0
199.14389	103.9
202.16788	88.2
204.18085	217.7
204.22388	9.1
205.19435	37.5
205.32916	29.1
209.15411	55.8
211.12517	247.1
211.16983	64.3
217.15669	137.6
219.13705	30.5
219.19948	22.5
221.14818	87.9
227.17322	61.4
231.20749	141.5
233.18315	57.1
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236.00641	72.0
237.20657	70.1
239.0502	86.9
239.15964	1262.5
239.519	19.1
239.72302	44.5
241.19467	31.1
245.18703	106.2
245.22099	66.9
247.23674	65.0
249.17392	102.9
249.22127	31.4
249.24365	60.2
249.32172	79.5
253.21758	20.0
255.37477	7.0
256.2146	29.0
258.19305	136.9
259.20303	96.3
259.2435	46.2
259.9021	28.5
260.35703	24.7
261.18164	52.1
261.21515	89.0
262.88989	91.9
265.18127	16.1
267.16229	53.6
267.19006	181.0
269.15457	47.4
273.21884	136.3
274.22284	79.2
274.26184	7.0
275.20282	77.6
275.23816	104.0
276.24084	8.3
277.17191	126.2
277.21674	28.0
280.10406	39.9
281.18671	74.2
281.26297	10.0
290.21475	112.6
291.07614	87.3
292.2392	22.0
293.20248	87.3
297.25433	143.0
299.26617	18.0
300.10724	99.1
301.91278	24.1
303.26434	35.0
311.08972	50.7
311.26566	97.1
314.24915	14.9
315.26718	74.8
321.23215	102.8
321.27496	82.9
325.25378	70.2
327.26587	26.3
328.26419	65.7
329.28708	38.6
331.25406	33.6
331.29239	58.6
333.2753	408.0
334.01788	46.2
335.32843	42.0
337.24911	48.7
337.27936	22.2
339.25922	61.9
345.27161	13.0
346.27661	146.4
347.28967	271.4
349.30255	45.0
355.25751	112.1
357.27997	376.2
359.11334	27.1
359.2879	115.4
363.29031	131.9
363.33105	58.5
373.26227	90.3
373.3093	163.7
377.29825	53.1
391.31937	253.5
391.34372	199.5
409.16232	75.0
409.18613	73.5
409.22565	32.0
409.29056	808.8
409.32364	541.1
409.78171	25.9
409.82388	56.0
410.05115	62.0
410.26068	31.5
410.29373	70.4
410.35025	143.4
412.36932	10.3
542.91583	13.8
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HDT
PEPMASS=409.307232
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -26.0033; sirius atomic difference: -3C, -2H, 2N, -1O; buddy atomic difference: -3C, -2H, 2N, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HDT
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HDT
SCANS=1276
ADDUCT=[M+H]+
EXACTMASS=408.299931677422
FORMULA=N/A
SPLASH=splash10-0a4i-0615900000-c3eb4c6f2e620d8acc54
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=SCIEX
INSTRUMENT_MODEL=TripleTOF 5600
IONIZATION=ESI
CHROMATOGRAPHY=LC
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58.02949	5.0
58.03057	5.0
58.03164	0.0
58.59255	0.0
58.59363	5.0
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66.03568	0.0
66.03683	5.0
66.03797	0.0
78.9557	0.0
78.95695	5.0
78.95821	5.0
78.95946	0.0
78.96197	0.0
78.96323	5.0
78.96448	0.0
82.03648	0.0
82.03777	5.0
82.03904	0.0
84.04581	0.0
84.04711	5.0
84.0484	0.0
85.75867	0.0
85.75997	5.0
85.76128	0.0
100.93177	0.0
100.93319	5.0
100.93461	0.0
100.93603	5.0
100.93745	0.0
101.06947	0.0
101.07089	5.0
101.07231	0.0
101.07515	0.0
101.07657	10.0
101.07799	0.0
101.40063	0.0
101.40205	5.0
101.40347	0.0
109.06781	0.0
109.06928	5.0
109.07076	0.0
116.91968	0.0
116.9212	5.0
116.92274	5.0
116.92426	5.0
116.92579	0.0
116.92731	5.0
116.92884	0.0
116.93037	0.0
116.9319	10.0
116.93343	0.0
116.93495	10.0
116.93648	0.0
119.93255	0.0
119.9341	5.0
119.93565	0.0
125.04444	0.0
125.04602	5.0
125.0476	0.0
127.04423	0.0
127.04581	16.0
127.04741	21.0
127.049	26.0
127.05059	47.0
127.05219	68.0
127.05378	42.0
127.05537	10.0
127.05696	10.0
127.05856	0.0
127.06015	10.0
127.06174	0.0
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127.06811	0.0
127.48244	0.0
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127.48563	0.0
127.66273	0.0
127.66433	5.0
127.66592	0.0
127.78885	0.0
127.79045	5.0
127.79205	0.0
128.03009	0.0
128.03168	16.0
128.03328	16.0
128.03488	10.0
128.03648	21.0
128.03807	5.0
128.03967	0.0
128.04128	0.0
128.04288	5.0
128.04446	5.0
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HDU
PEPMASS=409.341595
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -25.9689; sirius atomic difference: -2C, 2H, 2N, -2O; buddy atomic difference: -2C, 2H, 2N, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HDU
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HDU
SCANS=1277
ADDUCT=[M+H]+
EXACTMASS=408.334295391413
FORMULA=N/A
SPLASH=splash10-0ab9-3519000000-c8c6cf433324fb39aa17
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Orbitrap Exploris 480
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HDV
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HDV
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HDV
SCANS=1278
ADDUCT=[M+H]+
EXACTMASS=408.33383127103
FORMULA=N/A
SPLASH=splash10-0a4i-4934100000-d9bbe98d0c65aa31c2eb
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Orbitrap Exploris 480
IONIZATION=ESI
CHROMATOGRAPHY=LC
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409.2283	29057.2
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409.33453	9670.2
410.22971	3808.1
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HDW
PEPMASS=409.343425
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=27.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -25.9671; sirius atomic difference: -2C, 2H, 2N, -2O; buddy atomic difference: -2C, 2H, 2N, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HDW
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HDW
SCANS=1279
ADDUCT=[M+H]+
EXACTMASS=408.33612467
FORMULA=N/A
SPLASH=splash10-0a6r-0439000000-106173bfa51b3270c23c
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=microTOFLC Q
IONIZATION=ESI
CHROMATOGRAPHY=LC
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428.26819	148.0
439.1749	120.0
473.21323	104.0
710.31335	168.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HDX
PEPMASS=409.343282
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=40.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -25.9672; sirius atomic difference: -2C, 2H, 2N, -2O; buddy atomic difference: -2C, 2H, 2N, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HDX
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HDX
SCANS=1280
ADDUCT=[M+H]+
EXACTMASS=408.33598231
FORMULA=N/A
SPLASH=splash10-0a4i-8918400000-5d2685c5eba41be4fdb8
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=FT
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
51.20755	815.3
55.01859	1270.1
55.05494	13369.8
55.48541	936.9
57.07057	4825.8
58.06575	1973.8
59.06103	3501.7
60.79372	938.9
61.62707	1011.3
62.58488	975.1
62.66503	890.4
63.50953	1091.2
66.1459	855.6
66.27253	1068.4
66.48388	793.8
67.05486	40314.1
69.07053	17979.9
69.07256	1221.7
69.30817	952.8
70.56178	873.4
71.04979	1753.8
71.06617	923.4
71.08603	1187.4
72.0813	2162.9
72.13315	857.4
72.36312	992.9
79.05478	27811.7
81.034	992.8
81.07043	65487.1
81.07176	2687.8
83.04964	1957.4
83.08608	11595.5
83.39502	985.2
85.06529	1305.1
91.05473	15375.4
91.05725	1390.1
92.89454	1065.8
93.07034	40282.4
95.04953	4299.3
95.08598	64604.9
97.06523	6603.1
97.10164	9189.5
99.08095	2042.8
100.07614	1584.3
105.07025	27394.5
106.59923	1365.7
107.04946	1090.8
107.08588	33559.0
109.06517	2255.0
109.10153	25870.5
110.32752	966.7
111.08076	3756.1
111.11713	2087.9
112.63586	1050.4
113.0601	1049.3
114.09171	1215.0
115.69695	1042.0
117.0702	7841.1
119.08577	26402.2
121.06503	1144.6
121.10136	31457.1
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123.11703	8585.3
125.09615	1444.3
129.06996	2652.3
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133.09869	1683.7
133.10127	20476.2
135.08038	1630.0
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137.09602	2488.7
137.13255	1792.3
138.12796	1714.3
139.11168	1998.1
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145.10117	21143.6
147.11685	13285.9
149.02359	1120.6
149.09604	4509.9
149.13263	8763.7
151.11168	2286.9
157.10118	4254.6
159.11682	12559.0
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163.11177	2855.5
163.1481	3248.0
165.1275	1597.4
167.10657	1212.6
171.11682	5209.1
173.13254	7724.4
175.14833	4719.3
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184.07329	1741.5
185.13257	6944.7
187.14807	5354.9
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199.14832	2685.9
201.16388	3320.7
202.13545	1166.4
203.14279	1147.7
207.16322	998.1
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209.15369	1421.7
213.16379	3300.3
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219.17436	2374.3
225.99538	1435.7
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231.17438	3086.8
233.19012	2370.0
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234.18538	3616.7
235.16925	1964.5
235.20566	1273.0
236.20087	1983.1
237.18471	2509.1
245.19003	2991.8
247.20578	1774.4
248.20103	9200.3
249.18512	2689.1
259.20581	3706.9
262.21664	2575.3
263.20047	1905.8
266.73422	1104.7
273.22119	1504.0
275.20074	1158.0
276.23218	1584.9
277.21619	1264.0
280.22745	1124.7
281.60611	1082.6
311.06073	1031.2
311.27298	2357.0
321.25815	1349.2
329.28409	7431.5
339.26846	23160.4
346.31107	1603.2
347.29456	3740.2
353.93582	1155.8
356.2948	40260.4
357.2789	58975.2
374.30548	101325.6
375.28955	32254.2
375.30481	1336.3
375.30899	1711.8
391.33206	18420.5
392.31601	69335.0
393.31888	1260.1
402.78583	1037.9
409.17569	2901.8
409.28262	4499.0
409.31085	4204.6
409.34262	159249.8
410.34528	2130.7
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HDY
PEPMASS=409.342063
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -25.9684; sirius atomic difference: -2C, 2H, 2N, -2O; buddy atomic difference: -2C, 2H, 2N, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HDY
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HDY
SCANS=1281
ADDUCT=[M+H]+
EXACTMASS=408.334763088508
FORMULA=N/A
SPLASH=splash10-0a4i-4924000000-1e5f0c682907f0bd851d
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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53.95855	632.0
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55.01843	868.4
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55.0552	1214.2
55.0554	628.2
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60.10548	749.7
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62.99992	359.3
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65.03973	657.6
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67.05356	637.3
67.05382	880.9
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67.05616	997.6
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68.05754	423.4
68.05781	950.5
68.05807	1521.8
68.05834	1742.7
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68.05888	780.6
68.05914	209.3
69.03337	336.6
69.03365	1718.0
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69.03419	4272.2
69.03446	3392.5
69.03474	1978.4
69.035	680.0
69.03528	270.0
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69.07006	11646.7
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69.07061	25440.2
69.07088	19770.5
69.07115	11631.9
69.07143	4088.1
69.07169	1052.9
69.07197	62.8
69.90219	459.2
69.90247	745.8
69.90274	837.1
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70.06508	390.0
70.06535	954.0
70.06563	1608.6
70.06591	1930.0
70.06618	1674.1
70.06647	1010.8
70.06674	369.8
70.20901	336.0
70.20929	703.7
70.20956	940.1
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70.21013	533.6
71.04876	166.1
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71.04961	5388.4
71.0499	6749.4
71.05018	5108.4
71.05047	2934.7
71.05075	921.4
71.05103	103.4
71.08513	243.7
71.08541	477.8
71.08569	1738.0
71.08598	3206.6
71.08627	4381.9
71.08655	3511.3
71.08683	2045.4
71.08711	639.2
71.0874	343.8
72.04465	670.3
72.04494	1204.4
72.04523	1397.8
72.04552	1097.9
72.04581	542.8
72.0806	384.6
72.08089	1016.5
72.08118	2125.0
72.08147	3233.1
72.08176	3009.2
72.08205	1844.3
72.08234	751.4
72.08263	286.0
73.02818	170.3
73.02847	681.9
73.02876	1293.3
73.02906	1595.0
73.02936	1362.4
73.02966	784.5
73.02995	277.7
73.06457	376.3
73.06487	1027.4
73.06516	1765.7
73.06546	2113.5
73.06575	1828.4
73.06605	1131.9
73.06635	473.3
79.05366	763.2
79.05399	4091.9
79.05432	9719.6
79.05466	15818.3
79.05499	17814.9
79.05532	12606.9
79.05566	6978.1
79.05598	2257.8
79.05632	486.0
80.04945	615.3
80.04979	1139.7
80.05013	1419.7
80.05047	1222.5
80.05081	682.1
81.03301	203.0
81.03336	698.8
81.03371	1412.9
81.03405	2832.4
81.0344	2453.9
81.03474	1376.9
81.03509	607.6
81.03544	227.7
81.06795	2255.3
81.06829	1680.5
81.06863	1419.5
81.06897	1735.3
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81.06966	21166.3
81.07001	44802.8
81.07036	70214.9
81.0707	72317.5
81.07104	47533.3
81.0714	23795.6
81.07174	6925.1
81.07208	1944.8
81.07243	1050.8
81.07278	288.0
82.06512	419.9
82.06547	883.5
82.06582	1100.8
82.06617	883.4
82.06652	406.1
82.07322	669.2
82.07357	1122.8
82.07392	1326.6
82.07428	1172.6
82.07463	793.3
82.07498	413.3
83.04816	210.7
83.04852	1081.7
83.04888	4140.1
83.04924	9388.4
83.0496	15108.4
83.04996	16558.3
83.05032	11290.7
83.05067	5890.7
83.05103	1592.0
83.05139	265.8
83.08436	349.3
83.08472	757.4
83.08508	3209.3
83.08543	10468.4
83.08579	18363.5
83.08615	24376.8
83.08651	19413.9
83.08687	11429.4
83.08723	4004.1
83.08759	1045.5
83.08794	237.4
84.04419	347.3
84.04456	802.4
84.04492	1153.5
84.04529	1132.7
84.04565	744.1
84.04602	268.3
84.08035	330.7
84.08072	907.0
84.08109	2018.1
84.08145	2688.2
84.08182	2006.4
84.08218	931.7
84.08255	355.7
85.02779	306.3
85.02816	860.3
85.02853	2073.1
85.0289	3006.8
85.02927	2618.9
85.02965	1531.9
85.03001	549.6
85.03039	173.2
85.04897	383.7
85.04935	734.2
85.04971	858.7
85.05009	695.4
85.05046	400.2
85.06384	269.0
85.06422	1061.1
85.06459	3938.2
85.06496	7549.7
85.06533	10965.0
85.0657	9698.3
85.06608	5867.8
85.06645	2323.1
85.06682	500.3
85.06719	126.4
85.10067	278.5
85.10104	775.1
85.10142	1948.1
85.10178	2986.8
85.10216	2920.5
85.10253	1817.4
85.10291	808.9
85.10327	338.8
86.05939	437.8
86.05977	1422.0
86.06015	2727.0
86.06053	3842.1
86.06091	3220.1
86.06129	1872.6
86.06166	616.5
86.06204	336.6
86.09563	234.3
86.09601	1374.9
86.09639	2962.1
86.09677	4652.3
86.09715	4628.5
86.09753	2989.4
86.0979	1452.6
86.09828	405.2
87.04365	320.4
87.04403	903.3
87.04442	1421.6
87.0448	1494.6
87.04519	1060.1
87.04557	456.8
89.02287	372.2
89.02327	882.5
89.02367	1369.0
89.02406	1458.2
89.02447	1078.2
89.02486	511.4
89.05874	83.9
89.05914	726.2
89.05954	2442.8
89.05994	4286.6
89.06033	5440.4
89.06073	4021.5
89.06113	2214.5
89.06153	568.6
89.06193	43.8
91.05306	380.8
91.05347	1780.9
91.05389	5768.5
91.0543	10321.6
91.05471	14343.5
91.05512	12286.9
91.05553	7450.7
91.05595	3012.3
91.05636	658.5
93.06832	215.5
93.06875	1104.9
93.06918	5032.1
93.0696	15126.7
93.07002	25661.4
93.07045	32857.1
93.07088	25488.4
93.0713	14957.5
93.07172	5264.7
93.07215	1365.3
93.13096	229.8
93.13139	761.7
93.13181	1464.1
93.13223	1978.2
93.13266	1944.2
93.13309	1380.4
93.13351	727.3
93.13394	444.0
94.07308	595.5
94.07352	940.2
94.07394	1011.8
94.07438	745.8
94.07481	332.3
95.04793	209.3
95.04837	1257.1
95.04881	3957.3
95.04925	6764.5
95.04969	8486.7
95.05013	6406.7
95.05057	3684.6
95.051	1249.9
95.05145	320.2
95.08228	185.3
95.08273	1451.6
95.08316	1252.2
95.08358	1393.4
95.08401	1605.8
95.08446	5352.3
95.0849	20006.1
95.08533	46189.2
95.08578	74527.6
95.08621	82427.5
95.08665	56828.9
95.0871	30224.1
95.08753	9342.5
95.08797	2761.1
95.08841	1274.7
95.08885	478.4
96.04398	306.2
96.04443	733.8
96.04488	996.2
96.04533	910.0
96.04577	557.9
96.08058	522.5
96.08102	937.2
96.08147	1069.9
96.08192	818.2
96.08237	387.0
96.08817	415.3
96.08862	981.9
96.08906	1544.8
96.08951	2592.7
96.08996	1353.1
96.0904	730.4
96.09085	245.9
97.06341	422.4
97.06386	2035.4
97.06432	7087.0
97.06477	13491.6
97.06522	19727.1
97.06567	18022.1
97.06613	11190.0
97.06658	4891.5
97.06703	1229.5
97.06749	183.2
97.09964	298.4
97.1001	1491.1
97.10055	5697.3
97.10101	12122.4
97.10146	19005.8
97.10191	19651.0
97.10236	12979.0
97.10282	6548.5
97.10327	1889.3
97.10372	412.7
98.0586	20.6
98.05906	479.0
98.05952	2201.6
98.05998	4383.5
98.06044	6468.4
98.06091	5729.7
98.06136	3419.1
98.06182	1322.3
98.06229	172.5
98.06736	394.5
98.06782	1058.0
98.06828	1811.4
98.06874	2162.9
98.0692	1831.9
98.06966	1063.4
98.07012	398.0
98.0959	634.3
98.09637	1403.6
98.09682	2014.4
98.09728	2034.3
98.09775	1456.8
98.09821	710.5
98.09866	224.0
98.54041	450.9
98.54087	829.5
98.54134	982.6
98.5418	811.2
98.54226	439.2
99.04262	274.0
99.04308	798.4
99.04355	2675.4
99.04402	5498.4
99.04449	8441.0
99.04495	8303.3
99.04542	5243.6
99.04589	2392.3
99.04636	509.9
99.07902	319.0
99.07948	1004.7
99.07996	3513.1
99.08042	6657.6
99.08089	9602.1
99.08136	8542.6
99.08183	5176.0
99.08229	2107.7
99.08276	415.8
100.04712	642.1
100.04759	1138.9
100.04807	1292.1
100.04855	967.7
100.04902	420.9
100.07405	11.9
100.07452	536.1
100.075	2246.7
100.07547	4320.2
100.07594	6314.1
100.07642	5736.4
100.0769	3571.3
100.07737	1584.1
100.07784	436.5
101.05849	329.7
101.05897	1090.5
101.05945	2670.4
101.05993	4402.2
101.06041	5189.2
101.0609	3665.2
101.06138	1910.6
101.06186	391.5
103.03808	534.2
103.03857	1063.4
103.03907	1489.2
103.03957	1523.3
103.04006	1120.2
103.04056	541.0
105.06787	147.6
105.06837	873.5
105.06889	3683.1
105.0694	10528.9
105.06991	17874.0
105.07042	22427.7
105.07093	16922.3
105.07144	9721.9
105.07195	3117.2
105.07246	784.9
105.07298	180.4
106.36353	411.5
106.36404	774.8
106.36456	962.1
106.36508	849.1
106.36561	522.2
107.04791	198.0
107.04844	666.0
107.04897	1365.8
107.04948	2681.1
107.05001	2383.4
107.05054	1347.0
107.05106	579.9
107.05159	222.5
107.08256	462.3
107.08308	747.0
107.0836	984.8
107.08413	3427.3
107.08466	12431.2
107.08518	26571.7
107.08571	41763.9
107.08624	43367.9
107.08675	28664.1
107.08728	14459.8
107.08781	4132.8
107.08833	992.3
107.08886	379.7
109.06286	93.9
109.06339	576.9
109.06393	2429.9
109.06448	5084.1
109.06502	7813.8
109.06555	7503.5
109.06609	4709.3
109.06664	2101.5
109.06718	523.0
109.06771	174.2
109.09901	426.9
109.09955	2153.0
109.10009	8907.8
109.10063	23016.4
109.10117	38212.1
109.10171	45417.0
109.10225	33011.4
109.10279	18502.3
109.10333	6017.5
109.10387	1718.9
109.10441	606.5
109.10495	246.7
110.0953	383.4
110.09585	906.1
110.09639	1479.1
110.09694	2583.9
110.09749	1928.1
110.09804	949.2
110.09858	412.9
110.10351	617.8
110.10406	1289.2
110.10461	1821.7
110.10516	1834.4
110.1057	1322.2
110.10625	652.5
111.04312	522.9
111.04367	1221.4
111.04423	1725.9
111.04478	1656.2
111.04534	1076.0
111.04589	430.6
111.07859	482.4
111.07914	2172.1
111.0797	7048.9
111.08025	12514.3
111.08081	16978.5
111.08136	13995.6
111.08192	8339.8
111.08247	3172.6
111.08303	772.3
111.11519	228.0
111.11575	1350.3
111.1163	3334.3
111.11685	5469.8
111.11741	6066.6
111.11797	4154.5
111.11852	2165.1
111.11907	576.5
111.11963	367.1
112.07462	467.5
112.07518	1157.8
112.07574	1765.0
112.07631	1844.6
112.07687	1343.7
112.07743	644.4
112.11118	526.9
112.11175	886.6
112.1123	1015.4
112.11287	798.8
112.11343	381.3
113.05783	131.3
113.0584	972.3
113.05897	3290.3
113.05954	5754.3
113.06011	7619.8
113.06068	6007.0
113.06125	3485.6
113.06182	1126.4
113.06239	200.4
113.09431	134.1
113.09488	985.8
113.09545	2628.3
113.09602	4367.4
113.09659	5174.5
113.09716	3752.9
113.09772	2040.9
113.0983	578.5
113.09887	309.9
113.10511	189.8
113.10567	1420.0
113.10625	5859.8
113.10682	12658.4
113.10739	19990.7
113.10796	20771.0
113.10853	13778.4
113.1091	7022.4
113.10967	2110.1
113.11024	575.0
113.11081	170.6
114.08939	184.0
114.08996	719.8
114.09054	2523.3
114.09112	4783.1
114.0917	6880.4
114.09227	6034.8
114.09285	3607.1
114.09343	1385.9
114.094	169.5
114.10886	186.7
114.10944	1439.0
114.11002	3671.3
114.1106	6094.6
114.11118	6737.4
114.11176	4569.6
114.11234	2355.4
114.11292	669.2
114.11349	191.6
115.03841	441.0
115.03899	834.4
115.03957	964.5
115.04016	745.0
115.04074	359.5
115.0735	314.8
115.07409	539.2
115.07467	1921.1
115.07526	3376.0
115.07584	4374.4
115.07642	3327.8
115.07701	1887.1
115.0776	555.7
115.07819	276.8
116.10604	632.4
116.10664	1005.7
116.10723	1168.7
116.10783	1003.5
116.10841	604.7
116.66486	481.3
116.66545	859.2
116.66605	975.7
116.66665	738.0
116.66724	331.8
117.05344	495.3
117.05405	1062.5
117.05464	1485.3
117.05524	1436.5
117.05585	944.6
117.05644	353.6
117.06783	251.1
117.06844	1351.5
117.06903	4041.4
117.06963	6936.7
117.07024	8949.0
117.07084	7012.8
117.07143	4110.8
117.07204	1426.3
117.07264	254.1
117.35776	452.0
117.35836	854.8
117.35896	1017.2
117.35957	810.2
117.36017	406.4
117.36137	315.7
117.36198	761.7
117.36258	1144.6
117.36318	1167.6
117.36378	827.5
117.36439	380.3
119.04798	565.9
119.0486	1056.4
119.04921	1336.0
119.04983	1215.4
119.05045	777.0
119.05106	305.8
119.08062	2.6
119.08123	1332.1
119.08185	946.5
119.08247	785.3
119.08305	536.5
119.08366	2225.7
119.08428	8627.0
119.0849	18708.3
119.08552	29598.9
119.08613	30953.2
119.08675	20510.6
119.08736	10373.1
119.08798	2945.0
119.08859	736.6
119.08921	403.8
121.06299	208.2
121.06362	841.1
121.06425	1747.9
121.06489	2420.9
121.06551	2393.7
121.06615	1702.8
121.06678	857.1
121.06741	343.2
121.09771	470.7
121.09834	605.8
121.09898	2113.8
121.0996	7990.5
121.10023	24211.0
121.10087	41567.5
121.1015	54447.2
121.10213	43023.6
121.10276	25352.4
121.10339	8903.9
121.10403	2274.9
121.10466	310.6
122.10316	634.2
122.10381	1180.7
122.10445	1573.5
122.10508	1556.3
122.10572	1113.5
122.10636	517.7
123.04028	606.2
123.04092	1165.8
123.04157	1539.4
123.04222	1443.1
123.04287	937.4
123.04352	368.9
123.07716	377.6
123.0778	618.0
123.07845	2417.3
123.07909	8771.2
123.07974	18966.7
123.08039	29939.9
123.08104	31467.2
123.08169	20966.0
123.08234	10649.5
123.08298	3033.0
123.08363	684.7
123.08427	210.8
123.11464	972.6
123.11529	4501.7
123.11594	11071.9
123.11658	18209.8
123.11723	20864.9
123.11787	14813.9
123.11852	8141.3
123.11917	2651.9
123.11982	759.8
123.12047	162.2
124.11069	389.8
124.11134	1018.8
124.11199	1641.3
124.11265	1822.6
124.1133	1436.9
124.11396	776.4
124.11462	248.2
124.1192	578.7
124.11986	1044.0
124.12051	1249.8
124.12117	1030.2
124.12183	543.4
125.01334	594.0
125.01399	2110.5
125.01466	3789.7
125.01532	5259.4
125.01598	4571.4
125.01665	2821.6
125.01731	1194.8
125.01797	282.2
125.05779	206.4
125.05846	637.2
125.05912	1666.7
125.05978	2658.9
125.06044	2679.1
125.0611	1696.6
125.06177	655.8
125.06243	220.3
125.09365	514.1
125.09431	1642.3
125.09498	5306.1
125.09564	9896.2
125.09631	14189.3
125.09697	12545.4
125.09763	7634.2
125.0983	3092.6
125.09896	652.6
125.09962	22.5
125.1314	494.8
125.13206	967.7
125.13273	1274.6
125.13339	1183.1
125.13406	742.4
126.0889	220.5
126.08957	521.0
126.09024	1400.6
126.09091	2571.6
126.09158	3572.1
126.09225	3033.5
126.09293	1825.8
126.0936	600.0
126.09427	183.9
127.07372	494.2
127.0744	1125.0
127.07508	2279.0
127.07576	2724.7
127.07644	1933.1
127.07712	783.2
127.0778	263.4
127.10971	151.9
127.11039	1148.5
127.11107	2545.5
127.11175	4050.1
127.11243	4108.6
127.11311	2639.0
127.11378	1247.8
127.11446	418.0
128.10516	464.8
128.10585	1761.9
128.10654	3295.4
128.10722	4578.8
128.10791	3804.2
128.1086	2200.1
128.1093	741.8
128.10999	334.3
129.05397	679.7
129.05467	1067.4
129.05536	1135.6
129.05606	836.7
129.05675	392.5
129.06787	287.0
129.06857	812.3
129.06926	1841.3
129.06996	2749.3
129.07065	2418.9
129.07135	984.3
129.07204	354.5
129.08942	562.8
129.09012	1390.9
129.09081	2211.7
129.09151	2451.0
129.09219	1932.5
129.0929	1058.3
129.0936	397.7
131.08224	291.3
131.08296	1228.0
131.08368	5411.3
131.08438	14812.1
131.0851	24873.2
131.0858	30137.1
131.08652	22130.2
131.08723	12449.0
131.08794	3992.9
131.08865	1135.3
131.08936	423.6
132.1004	533.3
132.10114	1156.4
132.10185	1732.1
132.10257	1926.5
132.10329	1637.9
132.104	1065.1
132.10472	513.0
133.06346	740.8
133.06419	1352.5
133.06493	1619.3
133.06566	1360.2
133.06638	783.5
133.06711	272.7
133.08456	736.3
133.0853	1217.7
133.08603	1458.4
133.08675	1327.2
133.08748	907.0
133.08821	423.9
133.09764	259.5
133.09837	978.4
133.09911	4245.4
133.09982	13624.1
133.10056	24063.7
133.10129	32528.4
133.10201	26647.5
133.10274	15908.7
133.10347	5970.2
133.1042	1568.5
133.10492	386.8
133.59541	439.9
133.59615	792.8
133.59688	961.6
133.59761	838.7
133.59834	510.6
135.07793	537.8
135.07866	2587.1
135.07941	5675.2
135.08015	8995.1
135.0809	9132.1
135.08165	5969.0
135.08238	2935.7
135.08313	916.7
135.08388	412.8
135.11218	493.1
135.11293	603.3
135.11368	790.8
135.11443	3226.9
135.11516	11926.8
135.11591	24250.3
135.11665	37183.3
135.1174	36548.7
135.11815	23524.0
135.11888	11342.9
135.11963	3316.7
135.12038	995.5
135.12112	556.1
135.12186	149.4
137.05719	239.1
137.05795	671.0
137.05872	1281.6
137.05948	2933.7
137.06024	2910.8
137.06099	1887.7
137.06175	870.6
137.06252	436.5
137.09293	80.4
137.09369	1193.3
137.09445	4827.7
137.0952	9673.2
137.09596	14582.9
137.09673	13763.6
137.09749	8649.1
137.09825	3921.8
137.09901	1024.5
137.09978	239.4
137.12961	161.3
137.13036	1078.2
137.13112	3167.9
137.13188	5455.6
137.13264	7078.2
137.13341	5560.3
137.13417	3216.2
137.13493	978.5
137.1357	18.5
138.12506	206.9
138.12584	631.0
138.1266	1719.4
138.12738	2736.4
138.12814	2767.4
138.12891	1685.2
138.12968	679.6
138.13045	315.2
139.07237	256.8
139.07315	1505.8
139.07393	4431.3
139.07471	7533.5
139.07549	9201.2
139.07626	6707.2
139.07704	3692.9
139.07782	1107.1
139.07858	206.2
139.10896	408.4
139.10974	1436.2
139.11052	3699.9
139.1113	6122.4
139.11208	7268.5
139.11285	5296.4
139.11363	2949.2
139.11441	931.0
139.11519	225.3
140.1042	397.1
140.10498	1774.2
140.10577	4076.3
140.10655	6570.2
140.10735	7030.3
140.10812	4693.9
140.10892	2368.1
140.1097	614.2
140.11049	77.1
141.08798	191.2
141.08878	520.8
141.08957	1116.7
141.09036	2343.0
141.09116	2856.9
141.09195	2082.7
141.09274	911.0
141.09354	352.9
142.11992	271.1
142.12073	761.6
142.12152	2085.7
142.12233	3219.8
142.12314	3418.2
142.12393	2296.2
142.12474	1135.0
142.12555	434.9
143.08264	352.8
143.08347	1726.4
143.08427	4206.3
143.08508	6881.7
143.08589	7474.3
143.0867	4997.7
143.08751	2518.9
143.08833	754.6
143.08914	253.0
143.10553	642.4
143.10634	1131.3
143.10715	1310.8
143.10796	1044.1
143.10876	533.0
143.11607	696.8
143.11688	1302.2
143.11769	1656.3
143.11852	1486.2
143.11932	904.6
143.12013	304.6
145.09613	401.0
145.09695	640.9
145.09778	1030.0
145.09862	3534.0
145.09944	11756.9
145.10027	22121.2
145.1011	31849.8
145.10193	28485.1
145.10275	17609.5
145.10358	7583.5
145.10442	2117.7
145.10524	653.4
145.10606	458.3
147.07703	177.6
147.07787	1167.1
147.07872	4048.8
147.07956	7553.7
147.08041	10768.4
147.08125	9430.8
147.08209	5748.5
147.08295	2346.8
147.08379	563.6
147.08464	48.4
147.11253	400.7
147.11337	688.6
147.11423	2569.1
147.11507	8682.2
147.11592	16305.0
147.11676	23506.5
147.11761	20971.1
147.11845	12901.7
147.11929	5435.5
147.12015	1390.4
147.12099	359.4
149.05737	325.2
149.05823	881.6
149.0591	1472.2
149.05995	1643.4
149.06082	1243.4
149.06168	579.7
149.09271	155.0
149.09358	869.3
149.09444	3008.9
149.09531	5499.0
149.09616	7596.5
149.09703	6320.0
149.09789	3740.8
149.09875	1386.9
149.09961	250.5
149.12894	509.4
149.12979	2714.2
149.13066	9354.0
149.13152	17314.7
149.13239	24583.5
149.13326	21515.9
149.13411	13194.1
149.13498	5564.0
149.13583	1597.7
149.1367	424.7
151.07265	384.2
151.07352	1192.9
151.0744	2313.0
151.07529	3358.5
151.07616	2965.0
151.07704	1748.4
151.07793	594.3
151.0788	317.0
151.10851	292.3
151.10938	2044.1
151.11026	4842.4
151.11115	7840.5
151.11201	8225.8
151.1129	5468.1
151.11378	2742.7
151.11465	890.0
151.11554	401.7
151.14572	631.3
151.14659	1462.6
151.14748	2278.4
151.14836	2555.3
151.14925	2113.5
151.15012	1276.5
151.151	549.7
152.10498	483.6
152.10587	1052.9
152.10675	1537.9
152.10765	1616.2
152.10854	1241.1
152.10942	676.3
152.14143	751.5
152.14233	1517.5
152.14322	2049.0
152.1441	1957.2
152.14499	1329.1
152.14589	621.2
153.08778	252.7
153.08868	1481.5
153.08958	3986.1
153.09048	6735.5
153.09137	7960.9
153.09227	5648.9
153.09317	3041.5
153.09407	800.4
153.09497	105.4
153.12009	547.6
153.12099	923.8
153.12189	1108.8
153.12277	942.3
153.12367	654.3
153.12453	442.5
153.12543	1627.0
153.12633	3251.7
153.12721	4852.3
153.12811	4456.3
153.12901	2694.5
153.12991	1053.7
153.13081	155.5
154.11906	477.3
154.11998	2405.1
154.12088	7509.2
154.1218	13025.3
154.1227	17087.2
154.1236	13469.7
154.12451	7952.6
154.12541	2780.3
154.12633	774.1
154.12723	281.3
155.06839	451.2
155.06931	958.3
155.07022	1287.3
155.07114	1185.6
155.07205	726.3
155.08304	489.7
155.08395	1119.4
155.08487	1711.9
155.08578	1902.2
155.0867	1576.1
155.08762	961.1
155.08853	410.2
155.1041	341.7
155.10501	853.3
155.10593	1453.3
155.10684	2761.6
155.10776	1569.0
155.10867	1008.9
155.10959	449.2
156.09958	390.8
156.10049	1588.2
156.10143	2853.5
156.10234	3463.2
156.10327	2496.3
156.1042	1399.2
156.10512	430.8
156.10789	621.7
156.10881	902.1
156.10974	1055.9
156.11067	938.6
156.11159	576.2
156.13489	89.2
156.1358	787.6
156.13673	2460.8
156.13765	4262.1
156.13858	5515.7
156.13951	4279.6
156.14043	2428.0
156.14136	665.4
157.08406	674.5
157.08499	1288.9
157.08592	1658.2
157.08685	1564.9
157.08778	1091.0
157.08873	530.7
157.09712	147.9
157.09807	961.3
157.099	3449.4
157.09993	7076.5
157.10086	10913.2
157.10179	10972.5
157.10272	7128.7
157.10367	3499.4
157.1046	928.2
157.10553	131.9
157.13072	199.7
157.13165	1247.6
157.1326	2500.3
157.13353	3653.6
157.13446	3170.7
157.13539	1919.9
157.13632	747.9
157.13727	292.6
159.11255	203.4
159.11351	1612.6
159.11446	6396.8
159.11542	14421.5
159.11636	23132.2
159.11731	24987.1
159.11827	16944.7
159.11922	8807.5
159.12016	2551.8
159.12112	683.5
159.12207	432.7
161.09236	48.0
161.09334	770.2
161.0943	2581.0
161.09528	4515.1
161.09624	5732.8
161.09721	4312.0
161.09818	2445.0
161.09915	729.4
161.10011	156.3
161.12822	314.7
161.12918	1029.1
161.13016	4019.0
161.13112	8616.9
161.1321	13512.7
161.13306	13588.3
161.13403	8738.0
161.13499	4193.7
161.13597	1132.3
161.13693	334.3
162.12456	337.5
162.12553	815.7
162.12651	1291.4
162.12749	1482.3
162.12848	1284.8
162.12946	829.9
162.13043	370.9
163.07385	791.8
163.07484	1132.2
163.07584	1142.1
163.07683	810.0
163.0778	355.1
163.10756	245.7
163.10854	1017.2
163.10953	3413.2
163.11052	6750.0
163.1115	10149.4
163.11249	9710.0
163.11348	6133.9
163.11447	2771.3
163.11545	651.5
163.11644	103.8
163.14397	10.5
163.14496	616.5
163.14595	2460.7
163.14694	4947.1
163.14792	7460.9
163.14891	6983.6
163.1499	4396.7
163.15089	1980.8
163.15187	613.6
163.15286	338.0
165.08818	549.2
165.08919	1338.8
165.09019	2114.3
165.0912	2355.6
165.09219	1880.5
165.0932	1048.0
165.09421	401.5
165.1236	120.3
165.1246	744.9
165.12561	2488.2
165.12662	4520.7
165.12761	6249.3
165.12862	5181.5
165.12962	3012.0
165.13063	978.8
166.11946	376.5
166.12048	1087.0
166.12149	1973.8
166.12251	2489.2
166.12354	2270.8
166.12454	1494.8
166.12556	686.9
166.15601	577.1
166.15703	1222.2
166.15804	1855.4
166.15906	2049.7
166.16006	1665.0
166.16109	954.9
166.16209	330.0
167.10413	415.7
167.10515	997.4
167.10617	1499.9
167.10719	1571.3
167.10822	1155.2
167.10925	557.5
167.13997	234.5
167.14099	822.3
167.14201	1614.5
167.14304	2080.7
167.14406	1846.2
167.14508	1096.8
167.14612	430.5
167.14816	614.3
167.14919	977.8
167.15021	1057.8
167.15123	833.3
167.15225	483.8
168.1338	39.2
168.13483	599.5
168.13586	2200.1
168.1369	4450.0
168.13792	6812.1
168.13896	6791.8
168.14	4388.9
168.14104	2119.3
168.14206	498.5
169.09781	297.6
169.09885	841.4
169.09988	2084.5
169.10094	2959.8
169.10197	2507.5
169.10301	1457.2
169.10405	527.6
169.12073	669.1
169.12178	1128.3
169.12282	1241.4
169.12386	908.4
169.12491	387.0
170.1132	146.4
170.11426	1363.9
170.11531	5064.2
170.11636	9365.4
170.11742	13176.4
170.11847	11250.8
170.11952	6786.9
170.12057	2704.9
170.12163	669.8
170.12268	78.0
170.15012	175.8
170.15117	597.9
170.15222	1727.0
170.15327	2828.7
170.15433	3090.1
170.15538	2051.8
170.15643	990.0
170.15749	303.4
171.11246	248.0
171.11351	1504.7
171.11458	5266.4
171.11563	9713.3
171.1167	13568.6
171.11775	11553.0
171.11882	7005.5
171.11989	2812.0
171.12094	799.3
171.12201	202.3
171.14523	479.3
171.1463	2509.8
171.14735	5752.0
171.14842	9237.8
171.14948	10049.6
171.15054	6902.2
171.1516	3681.0
171.15266	1122.8
171.15373	201.3
173.11388	279.5
173.11496	747.0
173.11604	1371.0
173.11711	2568.8
173.11819	1588.7
173.11928	1050.0
173.12036	510.2
173.1279	338.5
173.12897	1179.9
173.13005	4510.8
173.13113	9350.8
173.13222	14419.2
173.1333	14200.2
173.13437	9044.8
173.13545	4224.3
173.13654	1104.9
173.13762	296.6
174.11028	770.1
174.11137	1278.1
174.11246	1416.3
174.11354	1080.0
174.11464	526.0
175.10832	1102.8
175.10942	3213.4
175.11052	5496.7
175.11162	6429.7
175.11272	4610.4
175.11382	2550.2
175.11491	825.6
175.11601	184.9
175.14389	323.3
175.14499	1219.4
175.14609	3846.7
175.14719	6801.1
175.14828	9216.2
175.14938	7567.4
175.15048	4461.2
175.15158	1604.9
175.15268	270.5
176.14125	779.5
176.14236	1138.2
176.14348	1174.2
176.14458	889.4
176.14569	486.1
177.1228	247.6
177.12392	693.3
177.12505	2243.8
177.12616	4620.1
177.12727	7159.5
177.12839	7194.9
177.12952	4593.5
177.13063	2146.5
177.13174	441.5
177.1606	424.1
177.16171	1583.7
177.16283	2691.9
177.16394	3501.9
177.16507	2789.4
177.16618	1580.5
177.1673	422.2
177.30598	604.4
177.3071	1012.7
177.30821	1169.4
177.30934	980.3
177.31046	582.3
179.06689	560.1
179.06802	919.5
179.06917	1077.4
179.0703	967.0
179.07144	660.0
179.1021	288.7
179.10324	601.9
179.10437	1776.3
179.10551	3023.1
179.10664	3627.8
179.10779	2634.9
179.10892	1438.3
179.11006	485.3
179.13847	160.3
179.1396	1054.8
179.14075	3754.9
179.14188	6922.1
179.14302	9714.9
179.14415	8260.4
179.14529	4975.9
179.14642	1911.3
179.14757	491.4
180.02245	602.5
180.02359	813.5
180.02473	902.8
180.02588	804.0
180.02702	537.5
180.13469	168.0
180.13583	597.2
180.13698	1216.2
180.13812	1681.2
180.13927	2384.7
180.14041	1199.7
180.14156	594.8
180.1427	213.3
180.1725	594.9
180.17365	1005.7
180.1748	1127.9
180.17595	857.6
180.17709	394.0
181.08148	401.3
181.08264	925.6
181.08379	1330.6
181.08495	1386.2
181.08611	1100.3
181.08725	678.1
181.09766	410.7
181.0988	1631.1
181.09996	3179.9
181.10112	4611.8
181.10226	4136.0
181.10342	2531.7
181.10458	1076.1
181.10574	335.4
181.11844	253.8
181.1196	725.3
181.12076	1380.0
181.1219	2616.5
181.12306	2316.9
181.12422	1123.6
181.12538	498.9
182.14992	590.3
182.15108	2678.4
182.15224	5921.4
182.15341	9417.0
182.15457	10058.8
182.15573	6819.2
182.15691	3560.8
182.15807	1015.3
182.15924	85.6
183.11391	454.8
183.11508	1095.4
183.11626	1705.8
183.11743	1834.1
183.11861	1365.5
183.11978	654.9
184.1281	81.6
184.12927	809.2
184.13046	3245.5
184.13165	6713.1
184.13283	10366.1
184.13402	10151.5
184.13519	6454.3
184.13638	3028.5
184.13757	769.4
184.13875	76.6
184.16603	379.0
184.16721	955.4
184.1684	1579.0
184.16959	1803.6
184.17076	1416.1
184.17195	694.7
185.12695	205.4
185.12814	814.3
185.12935	3281.3
185.13054	8707.4
185.13173	14564.3
185.13292	17440.5
185.13412	12624.4
185.13531	6971.4
185.13651	2012.1
185.1377	324.8
185.16154	310.1
185.16273	830.3
185.16393	1438.3
185.16513	2642.4
185.16632	1511.8
185.16751	960.5
185.1687	434.3
186.43633	634.4
186.43753	983.8
186.43874	1143.0
186.43994	1035.2
186.44116	717.4
187.10777	285.8
187.10899	851.5
187.1102	1696.5
187.11142	2290.6
187.11263	2203.7
187.11385	1509.6
187.11505	698.7
187.1431	357.0
187.14432	1453.6
187.14552	4497.7
187.14674	8424.3
187.14796	12263.3
187.14917	11278.3
187.15039	7029.5
187.1516	3109.0
187.15282	798.8
187.15402	129.7
188.14929	391.2
188.15051	816.6
188.15173	1059.6
188.15295	962.2
188.15417	607.8
189.12303	176.4
189.12425	1178.2
189.12549	2776.6
189.12672	4507.3
189.12796	4925.0
189.12918	3389.3
189.13042	1779.4
189.13165	464.7
189.16005	344.9
189.16129	1540.0
189.16252	3067.8
189.16376	4431.2
189.16499	3790.1
189.16621	2229.2
189.16745	761.7
189.16869	347.2
190.15662	531.8
190.15785	905.2
190.1591	1066.2
190.16034	884.6
190.16159	487.1
191.10471	510.2
191.10596	978.4
191.10721	1166.7
191.10847	908.9
191.10973	413.8
191.13852	37.0
191.13977	657.3
191.14102	2151.9
191.14229	3751.3
191.14354	4326.2
191.14479	2964.6
191.14604	1502.4
191.14729	424.2
191.1761	609.2
191.17735	1270.0
191.1786	1783.6
191.17986	1787.6
191.18112	1279.7
191.18237	613.1
192.13437	257.1
192.13564	727.9
192.13689	1371.4
192.13815	2575.5
192.13942	2289.9
192.14069	1162.2
192.14194	553.3
192.1432	201.0
193.11777	305.7
193.11903	540.9
193.1203	1757.0
193.12158	3023.7
193.12285	3630.9
193.12413	2642.5
193.1254	1470.0
193.12666	439.7
193.15593	353.8
193.1572	919.8
193.15848	1342.2
193.15974	1311.5
193.16101	874.9
193.16229	371.2
194.15094	436.2
194.15222	1075.3
194.1535	1679.8
194.15479	1825.9
194.15607	1396.6
194.15735	696.4
195.0968	655.5
195.0981	1344.8
195.09938	1972.8
195.10068	2206.1
195.10197	1960.1
195.10326	1400.9
195.10455	790.3
195.1123	277.9
195.1136	761.0
195.11488	1823.5
195.11618	3043.7
195.11746	3249.4
195.11876	2193.1
195.12006	795.7
195.12134	255.2
195.13426	92.6
195.13556	1208.4
195.13684	2444.7
195.13814	3449.1
195.13943	2777.7
195.14072	1631.0
195.14201	506.9
196.16403	297.9
196.16533	1472.3
196.16663	5827.1
196.16794	11610.1
196.16924	17341.1
196.17053	16083.0
196.17184	10039.2
196.17314	4446.8
196.17445	1322.3
196.17575	523.2
197.12872	212.7
197.13004	846.6
197.13135	1717.5
197.13266	2284.7
197.13397	2129.0
197.13528	1380.8
197.1366	603.1
198.14397	350.8
198.14528	1562.0
198.14661	4315.4
198.14793	7275.2
198.14925	8414.0
198.15057	5780.8
198.15189	2936.1
198.15321	718.0
198.15454	183.2
199.10863	497.3
199.10995	1257.7
199.11128	1997.9
199.11263	2138.5
199.11395	1541.7
199.11528	687.3
199.14308	493.9
199.14442	2415.2
199.14575	6002.8
199.14708	9887.5
199.14842	11355.9
199.14975	8108.5
199.15108	4508.1
199.15242	1460.9
199.15375	317.6
199.17656	505.7
199.17789	1213.8
199.17921	2018.8
199.18056	2414.0
199.18188	2110.4
199.18321	1314.8
199.18456	529.4
199.21519	417.3
199.21654	856.2
199.21786	1086.5
199.21919	933.1
199.22054	515.9
201.12392	535.1
201.12527	1161.1
201.12662	2474.8
201.12798	2468.4
201.12933	1290.9
201.13068	673.3
201.13203	250.6
201.15778	166.8
201.15912	798.2
201.16048	2902.3
201.16182	6221.8
201.16318	9773.6
201.16454	10254.2
201.16588	6837.7
201.16724	3470.6
201.16859	904.6
201.16994	82.4
203.1389	339.7
203.14027	1427.6
203.14165	2934.5
203.14302	4519.0
203.14439	4407.7
203.14575	2736.2
203.14713	1152.4
203.1485	52.5
203.17551	357.0
203.17688	980.9
203.17825	1635.0
203.17963	1826.4
203.181	1374.1
203.18237	627.0
204.1702	286.5
204.17159	766.0
204.17296	1411.7
204.17435	2562.8
204.17572	2117.1
204.17711	1036.0
204.1785	439.5
205.15431	507.7
205.15572	1887.7
205.1571	3580.8
205.15849	5205.0
205.1599	4693.6
205.16129	2846.7
205.16267	1149.4
205.16406	102.1
205.19171	338.2
205.1931	973.1
205.19449	1621.4
205.19589	1833.5
205.19728	1450.7
205.19867	773.8
207.13629	791.9
207.13771	1254.5
207.13913	1370.5
207.14053	1079.6
207.14195	596.0
207.17021	616.3
207.17163	1324.8
207.17303	1992.2
207.17445	2190.9
207.17587	1776.8
207.17728	1030.4
207.1787	403.9
208.12894	610.1
208.13036	1176.9
208.13179	1564.1
208.13321	1521.4
208.13463	1093.6
208.13605	555.0
208.16737	809.3
208.16879	1330.6
208.17021	1430.7
208.17163	1008.2
208.17307	391.2
209.12872	635.0
209.13016	1225.8
209.13159	1796.0
209.13303	2033.6
209.13446	1794.9
209.13589	1222.6
209.13733	616.9
209.15024	539.2
209.15167	1149.2
209.15309	1659.1
209.15453	1715.4
209.15596	1271.1
209.15739	621.2
210.10831	451.7
210.10976	910.5
210.11121	1096.5
210.11264	880.7
210.11409	449.5
210.18056	357.7
210.18201	1738.6
210.18344	3555.4
210.18489	5388.3
210.18634	5015.5
210.18777	3072.5
210.18922	1277.4
210.19067	180.4
211.14423	443.3
211.14568	1217.3
211.14714	1993.4
211.14859	2211.3
211.15004	1691.0
211.1515	839.7
211.15295	215.7
212.16005	434.5
212.16151	1695.0
212.16298	3381.2
212.16444	4919.8
212.16591	4300.4
212.16737	2527.7
212.16884	887.7
212.1703	70.8
213.10936	664.1
213.11084	1193.8
213.1123	1450.0
213.11378	1267.3
213.11526	800.5
213.12263	540.8
213.1241	1088.0
213.12558	1661.5
213.12706	1883.6
213.12852	1552.3
213.13	881.9
213.13148	315.4
213.15897	910.2
213.16045	3828.5
213.16191	7010.3
213.16339	9538.8
213.16487	7736.1
213.16634	4624.5
213.16782	1828.3
213.1693	588.1
213.17076	429.4
213.19048	207.5
213.19196	646.6
213.19344	1935.7
213.19492	3225.7
213.19638	3796.5
213.19786	2707.9
213.19934	1454.9
213.20081	381.3
215.1395	777.1
215.14099	1497.4
215.14249	1964.3
215.14398	1835.2
215.14548	1195.7
215.14697	508.6
215.1739	10.7
215.1754	581.8
215.1769	1996.6
215.17839	3457.4
215.17989	4360.8
215.18138	3219.4
215.18288	1750.2
215.18437	520.2
216.1707	447.9
216.17221	1079.3
216.17372	1607.7
216.17522	1650.9
216.17673	1173.2
216.17824	536.6
217.15343	324.2
217.15495	1372.4
217.15646	3253.8
217.15799	5323.4
217.1595	5904.1
217.16101	3955.2
217.16254	1938.1
217.16405	382.7
217.19113	616.8
217.19266	1416.5
217.19417	2106.6
217.19569	2169.6
217.1972	1544.9
217.19872	713.7
218.18674	462.4
218.18826	1133.2
218.18979	1784.1
218.19131	1987.6
218.19284	1595.3
218.19437	884.2
218.19589	291.0
219.13382	397.1
219.13536	935.3
219.1369	1480.2
219.13844	1691.5
219.13997	1407.7
219.14151	824.2
219.14305	316.5
219.16795	290.5
219.16949	621.5
219.17102	2151.5
219.17256	4189.5
219.1741	6258.7
219.17564	5805.3
219.17719	3571.5
219.17871	1504.8
219.18025	285.1
219.2061	282.4
219.20764	889.5
219.20918	1635.3
219.21072	2041.4
219.21227	1802.5
219.21379	1085.0
219.21533	369.7
220.16605	640.7
220.1676	1303.7
220.16914	1655.2
220.17068	1399.7
220.17224	749.7
221.14944	568.5
221.15102	1350.8
221.15257	2078.4
221.15413	2263.1
221.15569	1771.6
221.15724	956.1
221.1588	343.2
221.18687	413.6
221.18843	987.8
221.18999	1332.4
221.19154	1234.8
221.1931	817.1
221.19466	373.4
222.14259	352.0
222.14417	901.0
222.14574	1467.4
222.14731	1699.8
222.14888	1422.6
222.15045	829.5
222.15201	315.7
222.18184	546.7
222.18341	1157.1
222.18498	1555.0
222.18654	1428.3
222.18811	871.1
222.18968	287.0
223.16457	315.8
223.16615	1373.1
223.16774	2616.4
223.16931	3634.8
223.1709	3011.7
223.17247	1733.7
223.17406	488.2
224.19679	382.8
224.19838	951.8
224.19998	1454.8
224.20157	1514.6
224.20316	1079.6
224.20476	469.2
225.15932	773.3
225.16092	1545.5
225.16252	2251.5
225.16412	2469.2
225.16573	2049.0
225.16731	1266.2
225.16891	573.6
226.17641	825.0
226.17801	1621.0
226.17963	2111.5
226.18124	1902.4
226.18285	1157.4
226.18446	415.9
227.17281	286.9
227.17442	622.3
227.17606	1785.4
227.17767	3105.6
227.17929	3898.8
227.18092	2970.5
227.18254	1726.2
227.18416	516.0
229.15428	664.1
229.15593	1258.6
229.15758	1692.5
229.15921	1660.2
229.16086	1172.4
229.16251	556.1
229.19211	788.2
229.19374	1277.6
229.19539	1400.0
229.19704	1060.6
229.19868	518.8
231.13509	644.3
231.13675	1060.1
231.13841	1200.4
231.14009	1030.9
231.14175	702.6
231.15674	668.7
231.1584	840.7
231.16008	858.1
231.16174	898.5
231.16341	1060.5
231.16818	463.8
231.16985	2576.8
231.17151	5711.0
231.17317	9150.2
231.17484	9357.1
231.17651	6065.4
231.17818	2963.8
231.17984	849.3
231.1815	281.3
231.20673	633.4
231.20839	982.0
231.21005	1130.9
231.21172	960.8
231.21339	562.8
231.47189	424.0
231.47356	846.4
231.47523	1151.3
231.4769	1150.0
231.47856	852.0
231.48024	450.0
233.14844	355.4
233.15013	936.2
233.15181	1556.6
233.1535	1821.0
233.15518	1539.6
233.15688	917.9
233.15857	368.7
233.18387	59.5
233.18556	906.7
233.18726	2353.5
233.18893	3924.5
233.19063	4392.5
233.19232	3025.5
233.194	1590.7
233.19569	442.2
234.17931	185.3
234.18102	1286.0
234.18271	2936.7
234.1844	4703.6
234.18611	4718.7
234.18781	2981.4
234.1895	1377.6
234.19121	286.8
235.16428	375.7
235.16599	1574.7
235.16769	2864.5
235.1694	3927.4
235.17111	3273.7
235.17282	1951.0
235.17453	704.8
235.17624	276.0
235.20189	747.4
235.2036	1449.8
235.20531	1859.1
235.20702	1659.9
235.20872	1004.4
235.21043	368.6
236.1588	422.9
236.16051	965.4
236.16223	1372.0
236.16396	1342.8
236.16568	883.1
236.16739	316.5
236.19664	726.9
236.19836	1672.4
236.20009	2445.9
236.2018	2423.0
236.20352	1603.0
236.20525	630.1
237.16136	746.7
237.16309	1231.7
237.16483	1378.2
237.16655	1079.7
237.16829	548.9
237.1804	511.4
237.18213	1574.6
237.18387	2646.8
237.18559	2997.6
237.18733	2044.8
237.18906	1018.4
237.1908	343.7
237.21677	510.1
237.21849	1178.1
237.22023	2654.8
237.22195	2946.0
237.22369	1993.3
237.22542	797.4
237.22716	270.8
238.21214	340.5
238.21388	918.1
238.21562	1486.9
238.21738	1647.1
238.21912	1272.4
238.22086	656.1
239.17348	328.5
239.17523	861.1
239.17697	1566.2
239.17873	2061.3
239.18048	2010.9
239.18224	1447.5
239.18399	740.7
241.18999	394.9
241.19177	963.3
241.19354	2168.3
241.19531	2635.0
241.1971	1845.4
241.19887	900.7
241.20065	365.9
243.16927	396.6
243.17107	1047.6
243.17287	1846.9
243.17467	2308.8
243.17647	2110.7
243.17825	1393.2
243.18005	623.4
245.18202	132.0
245.18384	846.3
245.18565	3288.7
245.18747	6532.2
245.1893	9818.3
245.19112	9294.7
245.19293	5837.5
245.19475	2621.9
245.19658	664.4
245.19839	94.3
245.22391	765.8
245.22572	1164.8
245.22754	1217.2
245.22937	885.6
245.23119	402.4
247.19965	491.1
247.20149	1553.8
247.20334	2804.5
247.20518	3828.3
247.20702	3115.4
247.20886	1790.9
247.21071	579.8
247.21255	217.5
248.16035	378.7
248.16222	871.3
248.16406	1203.2
248.16592	1129.7
248.16777	709.3
248.19368	317.1
248.19554	2099.8
248.19739	5870.8
248.19925	9944.3
248.2011	12325.8
248.20296	9344.8
248.2048	5438.1
248.20667	1798.9
248.20851	337.9
249.1787	519.1
249.18056	2164.8
249.18242	4224.0
249.1843	6204.7
249.18616	5488.1
249.18802	3305.2
249.18988	1310.6
249.19174	314.7
249.21616	640.1
249.21802	1295.3
249.21989	1801.7
249.22176	1774.4
249.22362	1203.1
249.22548	494.7
250.17552	470.2
250.1774	851.9
250.17928	1098.8
250.18115	1073.6
250.18303	791.4
250.21304	831.1
250.21492	1620.5
250.2168	2038.0
250.21867	1738.8
250.22054	977.7
250.22241	305.9
251.17628	521.0
251.17818	1154.0
251.18005	1594.2
251.18195	1516.2
251.18384	987.2
251.18571	401.0
251.19516	372.4
251.19704	958.1
251.19893	2032.1
251.20082	2845.6
251.2027	2221.3
251.20459	997.5
251.20648	372.8
257.05283	731.6
257.05478	1256.0
257.05673	1554.7
257.05872	1436.2
257.06067	972.0
257.06262	435.3
257.18378	366.1
257.18573	1589.3
257.18768	2976.7
257.18964	4103.7
257.19159	3294.7
257.19354	1902.1
257.1955	573.9
259.19739	172.1
259.19937	891.9
259.20132	2999.8
259.20331	5505.9
259.20529	7742.7
259.20728	6729.5
259.20926	4096.0
259.21121	1641.6
259.2132	361.4
261.17859	343.0
261.1806	911.0
261.18262	1558.5
261.1846	1870.0
261.18661	1629.0
261.1886	1007.1
261.19061	392.2
261.21463	230.3
261.21661	662.0
261.21863	1296.6
261.22061	2593.2
261.22263	2589.0
261.22461	1614.3
261.22662	686.0
261.22864	263.1
262.20956	388.2
262.21158	1900.0
262.21359	3865.4
262.21561	5866.7
262.21762	5566.1
262.21964	3522.3
262.22165	1631.2
262.22366	461.2
263.19266	83.3
263.1947	735.8
263.19672	2535.2
263.19873	4441.4
263.20078	5615.4
263.20279	4117.1
263.2048	2252.5
263.20682	595.8
263.20886	104.1
264.22794	469.8
264.22998	948.3
264.23199	1188.5
264.23404	1014.6
264.23608	568.2
271.19888	312.3
271.20099	985.8
271.20309	1817.9
271.20523	2197.9
271.20734	1830.0
271.20947	1017.5
271.21158	319.4
273.18042	582.3
273.18256	1056.3
273.18469	1321.5
273.18683	1182.7
273.189	733.5
273.21466	464.9
273.2168	1862.8
273.21893	3366.9
273.2211	4514.5
273.22324	3625.8
273.22537	2148.4
273.22751	758.3
273.22964	283.6
274.21054	657.7
274.21271	1181.6
274.21487	1455.9
274.21701	1241.4
274.21918	692.9
275.19467	302.6
275.19681	853.9
275.19897	1984.1
275.20114	2804.2
275.20331	2215.8
275.20547	1206.8
275.20764	515.7
276.22534	389.3
276.22751	1012.2
276.22968	2175.7
276.23187	3302.0
276.23404	2947.2
276.23621	1788.3
276.2384	519.8
277.20502	192.1
277.20718	704.1
277.20938	2949.5
277.21158	9647.6
277.21375	17682.8
277.21594	25040.6
277.21814	21930.4
277.22031	13420.1
277.2225	5572.1
277.2247	1448.6
277.22687	320.7
279.15329	406.9
279.15549	899.6
279.15771	1197.5
279.15991	1098.0
279.16214	690.7
279.22626	662.0
279.22845	1127.6
279.23068	1412.6
279.23288	1311.6
279.23511	878.0
281.21835	797.7
281.22058	1251.9
281.22281	1359.8
281.22504	1019.1
281.22729	463.7
283.19794	334.7
283.2002	961.0
283.20245	1838.1
283.20471	2415.8
283.20697	2264.4
283.20923	1493.1
283.21149	651.1
287.19501	440.7
287.19733	907.3
287.19962	1200.8
287.20193	1108.1
287.20422	685.2
291.22546	454.3
291.22781	1736.5
291.23016	3112.6
291.23251	3670.4
291.23486	2561.4
291.23724	816.5
291.23959	203.8
293.25235	429.1
293.25473	905.9
293.25711	1221.7
293.25949	1109.1
293.26187	636.6
294.23459	523.4
294.237	2415.7
294.23938	4570.2
294.24176	6464.7
294.24417	5522.8
294.24655	3376.0
294.24896	1463.4
294.25134	482.0
295.22119	314.8
295.22357	885.4
295.22598	1448.1
295.22839	1580.9
295.2308	1173.0
295.23318	541.4
297.21469	349.9
297.21713	961.4
297.21954	1530.3
297.22198	1626.8
297.2244	1172.8
297.22684	513.1
303.22028	401.5
303.22278	970.1
303.22528	1705.8
303.22778	2153.5
303.23029	1967.8
303.23279	1265.2
303.23529	525.0
310.24722	554.1
310.24982	1044.1
310.25241	1292.7
310.255	1090.4
310.2576	582.5
311.22861	283.7
311.2312	822.4
311.2338	2084.3
311.23642	3140.7
311.23901	2852.8
311.24161	1683.4
311.2442	598.1
311.24683	358.5
311.26505	236.8
311.26764	756.9
311.27023	1433.0
311.27286	2659.9
311.27545	2102.4
311.27805	943.0
311.28067	374.5
313.10861	149.2
313.11127	591.3
313.11389	2183.9
313.11652	4583.7
313.11914	7128.2
313.12177	7070.0
313.12439	4436.5
313.12701	1992.8
313.12964	319.4
313.24741	544.3
313.25003	976.4
313.25266	1162.1
313.25528	966.9
313.2579	534.4
313.28156	442.4
313.28421	1090.6
313.28683	1795.9
313.28946	2103.9
313.29208	1791.7
313.29471	1078.4
313.29733	423.4
315.22763	696.9
315.23029	1189.5
315.23294	1333.1
315.2356	1010.6
315.23825	472.1
320.24734	437.5
320.25006	1604.5
320.25278	2787.4
320.25549	3726.1
320.25821	3079.3
320.26093	1815.3
320.26364	655.8
320.26636	216.0
321.2493	332.0
321.25201	977.5
321.25476	2001.4
321.25748	2928.8
321.26019	2554.2
321.26294	1482.3
321.26566	555.3
328.2583	746.4
328.26111	1436.9
328.26392	1805.3
328.26675	1590.3
328.26956	978.0
328.27237	379.8
328.28931	364.6
328.29211	907.1
328.29495	2440.6
328.29776	4111.1
328.30057	4548.1
328.30341	2996.0
328.30621	1428.2
328.30902	242.2
329.23871	834.2
329.24155	2646.6
329.24438	4586.4
329.24722	5860.2
329.25006	4772.1
329.25287	2796.6
329.25571	768.9
329.27252	529.5
329.27536	2711.9
329.2782	8189.0
329.28104	14026.7
329.28387	17917.5
329.28668	13847.6
329.28952	8124.0
329.29236	2762.0
329.2952	682.4
329.29803	58.5
331.28967	226.1
331.29254	1244.0
331.29538	2539.2
331.29825	3878.7
331.30112	3692.0
331.30396	2300.8
331.30682	1009.0
331.30969	343.2
338.2746	292.3
338.27753	860.6
338.28049	1642.8
338.28342	2090.0
338.28638	1835.7
338.28934	1073.4
338.29227	345.1
339.2233	146.7
339.22626	1195.2
339.22922	3219.4
339.23221	5385.0
339.23517	6351.9
339.23813	4947.7
339.24109	2115.6
339.24405	369.3
339.25284	287.9
339.2558	1381.9
339.25876	5652.6
339.26172	18265.5
339.26468	33427.6
339.26764	46778.6
339.2706	40311.9
339.27356	24640.5
339.27652	10105.9
339.27951	2721.7
339.28247	696.7
339.28543	469.5
346.26334	215.5
346.26639	594.8
346.26944	1212.1
346.27249	2427.3
346.27554	2691.5
346.27859	1413.2
346.28165	819.0
346.2847	334.4
346.29999	413.0
346.30304	1196.9
346.30609	2487.2
346.30914	3840.7
346.31219	3635.0
346.31525	2259.7
346.3183	981.4
346.32135	300.2
347.24878	289.9
347.25186	821.5
347.25491	1461.7
347.258	2439.8
347.26105	1798.7
347.26413	949.9
347.26718	383.3
347.28262	462.0
347.28571	1797.0
347.28876	4387.7
347.29184	7255.2
347.29489	8415.6
347.29797	5994.5
347.30103	3270.5
347.30411	912.5
347.30716	20.7
350.22748	421.1
350.23056	1000.9
350.23367	1570.0
350.23679	2561.8
350.2399	1401.0
350.24298	795.3
350.24609	298.2
356.24994	459.0
356.25314	1928.2
356.25632	3250.8
356.25952	3634.5
356.2627	1878.3
356.26587	610.7
356.28174	1799.7
356.28491	8020.1
356.28812	24672.0
356.29129	43094.5
356.29449	57301.7
356.29767	46140.0
356.30087	27543.9
356.30405	10150.8
356.30725	2789.8
356.31042	763.7
356.31363	516.8
357.20157	831.1
357.20477	1384.7
357.20798	1518.0
357.21118	1158.9
357.21439	704.7
357.23038	419.5
357.23358	2035.9
357.23679	5106.1
357.23999	8891.4
357.24319	10351.9
357.24637	6228.9
357.24957	2881.1
357.25278	504.7
357.26236	891.0
357.26556	4878.1
357.26877	19637.6
357.27197	60517.7
357.27518	106849.7
357.27835	144337.3
357.28156	118434.0
357.28476	71092.9
357.28796	26951.9
357.29117	7369.9
357.29437	2041.4
357.29758	1335.9
358.27594	450.7
358.27914	976.8
358.28235	1269.9
358.28558	1165.8
358.28879	762.0
363.29074	355.0
363.29404	921.7
363.2973	1520.5
363.3006	1745.6
363.30386	1417.8
363.30716	763.7
374.22421	390.7
374.22763	944.4
374.23105	1437.7
374.2345	1506.9
374.23792	1111.2
374.24136	619.2
374.25598	180.4
374.25943	1532.0
374.26285	5410.6
374.2663	10276.2
374.26971	13430.2
374.27316	10933.4
374.27658	6547.6
374.28003	2082.4
374.29257	2900.9
374.29599	12433.7
374.29944	28171.9
374.30286	45317.2
374.3063	50011.7
374.30972	34491.9
374.31314	18499.4
374.31659	5798.0
374.32001	1523.9
374.32346	301.8
375.24191	136.8
375.24536	1162.7
375.24881	2740.7
375.25226	3492.0
375.25571	2283.0
375.25916	1101.6
375.26257	452.4
375.26935	271.5
375.2728	808.7
375.27625	2692.7
375.27969	10028.1
375.28314	24456.3
375.28659	40299.7
375.29004	46415.6
375.29346	32774.3
375.29691	17843.5
375.30035	5663.3
375.3038	1798.6
375.30725	870.3
375.3107	191.7
377.2308	319.2
377.23425	976.1
377.23773	1816.9
377.24121	2268.6
377.24469	1962.4
377.24817	1132.6
377.25162	367.7
379.52621	509.3
379.52972	942.7
379.53323	1149.1
379.53674	963.0
379.54025	526.3
382.46231	526.9
382.46585	908.3
382.46939	1068.7
382.47296	905.4
382.4765	539.4
391.27585	405.1
391.27954	847.1
391.2832	3996.1
391.28687	13756.2
391.29053	25540.4
391.29419	36621.8
391.29788	32583.7
391.30154	20127.5
391.30521	8745.9
391.30887	2436.6
391.31256	613.0
391.31622	156.7
391.32382	755.4
391.32748	1700.4
391.33115	2218.4
391.33481	2253.8
391.3385	1244.7
391.34216	496.1
392.26102	263.5
392.26471	1203.4
392.2684	4698.5
392.27206	13828.7
392.27576	23662.8
392.27945	30168.5
392.28311	22915.1
392.2868	13221.9
392.2905	4346.8
392.29416	1191.8
392.29785	334.5
392.30899	1389.3
392.31265	2645.1
392.31635	3405.3
392.32004	3244.1
392.3237	1752.1
392.32739	450.3
409.11255	448.0
409.11646	1106.7
409.12039	1681.2
409.1243	1555.9
409.12823	957.9
409.13214	1490.1
409.14493	665.1
409.14886	9756.3
409.15277	24066.2
409.15671	39496.9
409.16061	42772.4
409.16455	30356.4
409.16846	17810.5
409.17239	8983.1
409.1763	5420.0
409.18024	2361.8
409.18414	359.3
409.25015	291.0
409.25409	739.3
409.258	1966.7
409.26193	3583.2
409.26587	5324.8
409.26978	5404.6
409.27371	3598.5
409.27762	1850.8
409.28156	511.8
409.30087	271.0
409.30478	1870.7
409.30872	3540.1
409.31265	4770.1
409.31656	4141.3
409.3205	3000.5
409.3244	1862.1
409.32834	987.3
409.33228	879.0
409.33618	1831.4
409.34012	3153.4
409.34406	3669.6
409.34796	2273.2
409.3519	910.8
409.3558	280.9
410.15387	321.1
410.15781	1756.8
410.16174	3301.5
410.16568	4405.8
410.16962	3520.8
410.17355	2129.8
410.17749	523.9
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HDZ
PEPMASS=409.342255
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -25.9682; sirius atomic difference: -2C, 2H, 2N, -2O; buddy atomic difference: -2C, 2H, 2N, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HDZ
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HDZ
SCANS=1282
ADDUCT=[M+H]+
EXACTMASS=408.334954638672
FORMULA=N/A
SPLASH=splash10-067m-9501000000-add4fa306e463cc76391
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Orbitrap Exploris 240
IONIZATION=ESI
CHROMATOGRAPHY=LC
53.03862	1365.9
55.01792	2118.1
55.05425	21434.7
57.03362	2151.3
57.06995	3611.5
59.04921	3202.8
65.0387	2089.2
67.05194	1338.0
67.05241	1066.4
67.05427	69555.0
68.8035	1211.4
69.03362	1762.9
69.06992	25048.2
69.07211	1927.1
71.04923	3940.8
71.08567	1606.6
71.43061	1186.8
72.1737	1120.9
72.66647	1124.3
77.03835	1544.7
78.37688	1213.9
79.05426	26272.8
81.0699	81800.6
83.04925	4709.4
83.08556	14945.9
85.06478	2779.9
91.05424	22029.5
91.05757	2096.8
93.06989	51345.2
95.0492	4940.9
95.08157	1805.8
95.08218	1120.1
95.08553	63584.0
95.08945	1783.4
96.08082	1537.1
97.06486	5240.2
97.10129	5278.2
98.45005	1193.3
105.06992	23911.6
107.08554	28439.2
109.06491	4322.9
109.10117	21885.8
111.08058	3939.5
117.07	6588.1
119.0856	20318.7
121.06503	1946.1
121.10126	22747.1
123.08036	2677.5
123.11694	5951.7
125.09627	1378.9
129.07007	2592.5
131.08557	14953.5
133.10118	15842.2
134.13411	1194.4
135.0808	1535.5
135.11684	17462.6
137.09619	2045.9
137.13245	1476.9
143.08577	4234.6
145.10117	15543.9
147.08064	2013.4
147.11685	8483.7
149.09593	2598.7
149.13251	7867.3
157.10139	5000.7
159.11678	8144.5
161.13231	5533.9
163.11192	1812.2
163.14809	1211.5
164.05667	1546.4
171.11708	4653.6
173.13246	6517.3
175.14801	2726.5
177.12761	1335.6
185.13232	2818.8
187.14841	3454.7
198.89333	1170.0
199.14842	3835.5
201.16425	3541.9
204.03969	1102.8
209.95522	1165.6
213.16408	1461.8
217.19551	1388.2
219.17433	1729.0
227.08554	7412.3
227.10068	2024.3
231.17412	1189.1
245.19028	2809.4
246.11446	1228.2
247.20671	1900.5
249.18535	1379.8
259.20605	1716.6
263.19995	1552.5
271.3942	1085.9
276.23288	1378.2
285.29016	1080.4
307.8035	1028.1
324.74539	1136.9
328.30179	1619.6
329.28442	2773.2
331.29993	1867.4
339.2684	8728.1
347.29431	2259.1
356.29465	7980.7
357.2789	22921.5
374.30664	5225.9
375.28928	15344.9
388.8826	1283.7
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HE0
PEPMASS=409.342285
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -25.9682; sirius atomic difference: -2C, 2H, 2N, -2O; buddy atomic difference: -2C, 2H, 2N, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HE0
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HE0
SCANS=1283
ADDUCT=[M+H]+
EXACTMASS=408.33498515625
FORMULA=N/A
SPLASH=splash10-0a4i-2419100000-6d20960bba077a5eb22e
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
53.47174	188.6
63.34849	233.0
64.27313	206.6
71.0852	476.7
71.41072	252.7
71.7354	232.4
74.35395	213.3
76.89975	209.7
89.05933	876.3
89.71974	228.0
90.8837	240.9
107.06856	276.2
112.02334	202.1
124.04639	198.5
125.57012	216.2
133.0851	464.5
138.53229	241.7
160.33002	260.6
168.58997	221.4
182.15343	2290.7
199.17996	1831.3
237.18365	221.6
238.21498	771.1
248.19981	345.8
248.81223	217.5
259.20981	224.8
262.21649	265.5
267.53131	227.3
329.28436	280.4
339.26685	1619.7
346.30878	406.3
347.29556	372.0
348.79996	228.1
356.29391	2032.3
357.27768	4116.0
374.30371	1985.3
375.28806	1728.6
392.3168	484.8
408.90552	898.5
409.26138	737.3
409.34183	282.6
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HE1
PEPMASS=409.345386
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -25.9651; sirius atomic difference: -7C, -2H, 1B, 7N, -3O; buddy atomic difference: 3C, 2H, -4O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HE1
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HE1
SCANS=1284
ADDUCT=[M+H]+
EXACTMASS=408.33808609
FORMULA=N/A
SPLASH=splash10-0bvi-0897500000-91b5afe09e65c35b33c5
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
89.06161	240.0
89.55008	20.0
90.66914	20.0
93.07572	188.0
93.73666	20.0
94.32269	20.0
94.93573	20.0
95.08974	596.0
95.52354	64.0
95.98848	20.0
96.87674	20.0
97.10189	88.0
97.6944	20.0
99.08459	264.0
100.1302	20.0
103.69231	20.0
105.06937	152.0
106.07434	268.0
107.08615	228.0
109.10178	276.0
109.15741	104.0
109.27375	20.0
110.01899	20.0
111.05987	208.0
111.08292	184.0
113.05962	280.0
113.23248	20.0
114.9482	20.0
115.32363	20.0
115.89221	20.0
116.0078	20.0
121.06577	216.0
121.10076	288.0
121.87206	20.0
123.12181	304.0
127.0751	132.0
129.08873	172.0
130.19106	20.0
131.08403	216.0
131.10779	264.0
131.84077	20.0
132.1514	20.0
133.08444	240.0
133.10396	316.0
133.22769	20.0
134.09877	236.0
135.11749	456.0
135.39105	180.0
135.49748	88.0
137.13383	160.0
137.6628	184.0
139.11617	260.0
140.6033	20.0
141.10112	20.0
144.93108	20.0
145.08667	204.0
145.73393	20.0
147.09785	228.0
147.42595	104.0
149.10103	188.0
149.13258	124.0
150.13936	216.0
151.11775	196.0
151.90079	20.0
152.57042	20.0
153.1308	124.0
154.13368	180.0
155.08763	232.0
155.14726	320.0
156.14677	252.0
157.09889	468.0
157.49361	20.0
157.79063	20.0
159.11856	160.0
161.13191	144.0
163.07072	48.0
165.08752	256.0
167.10645	160.0
167.18098	140.0
167.63112	20.0
169.1273	188.0
171.11711	416.0
171.1785	196.0
172.05527	332.0
173.10603	216.0
173.1348	216.0
175.12852	136.0
175.14694	144.0
176.02151	44.0
176.06898	80.0
176.83481	84.0
177.05429	196.0
177.09132	196.0
177.1707	460.0
179.10764	220.0
180.18144	212.0
181.10326	284.0
183.03192	152.0
183.14221	212.0
184.07156	184.0
185.80179	80.0
186.13797	244.0
187.1075	120.0
189.13068	224.0
189.17168	184.0
191.13998	196.0
191.17647	224.0
192.18307	136.0
193.12125	268.0
194.44682	20.0
195.12587	184.0
199.11507	128.0
199.15434	172.0
199.29184	20.0
200.15154	192.0
201.12021	156.0
203.17506	240.0
203.60886	228.0
204.10841	152.0
205.19196	120.0
209.13484	256.0
212.15573	156.0
213.1675	220.0
214.14386	20.0
214.16714	220.0
215.14287	144.0
215.17715	188.0
215.20206	188.0
217.18886	244.0
217.42917	88.0
219.14153	244.0
219.21404	244.0
221.11771	480.0
221.16205	336.0
222.19209	152.0
222.97806	20.0
223.15027	228.0
229.18939	252.0
231.174	112.0
232.08772	52.0
232.21797	20.0
236.15767	272.0
237.17302	212.0
238.22737	156.0
239.14545	292.0
240.1613	64.0
241.18831	172.0
241.38286	56.0
241.71346	72.0
242.13397	224.0
243.20859	192.0
245.13457	328.0
247.0994	228.0
247.32758	36.0
249.10031	128.0
249.15993	172.0
249.1819	292.0
251.64197	216.0
252.05841	20.0
253.18671	228.0
255.17685	208.0
257.03641	152.0
257.22607	192.0
259.2067	176.0
263.17612	228.0
263.2326	44.0
265.18436	192.0
265.24585	136.0
266.24332	220.0
267.18228	180.0
267.27179	168.0
268.26648	252.0
269.14209	172.0
269.18448	160.0
270.20309	360.0
271.19742	228.0
271.23999	196.0
272.08862	156.0
273.2428	324.0
273.97745	20.0
275.20621	204.0
275.27545	204.0
277.22031	440.0
278.29178	208.0
278.95544	20.0
278.99197	20.0
279.21451	224.0
279.26434	76.0
280.43829	20.0
281.06119	144.0
282.69998	40.0
283.2016	48.0
285.64236	20.0
288.26572	104.0
289.14734	180.0
290.21317	188.0
290.2504	152.0
293.21011	432.0
294.15839	196.0
294.21976	140.0
295.21744	232.0
295.64001	228.0
296.24207	208.0
296.29669	56.0
296.5123	20.0
298.51141	136.0
298.88934	20.0
299.01996	56.0
299.21594	244.0
299.2641	148.0
299.89377	72.0
301.37595	20.0
302.02859	100.0
302.12534	196.0
302.43295	124.0
303.51602	220.0
304.23685	208.0
305.85486	20.0
309.19815	160.0
309.25757	212.0
310.28976	200.0
311.21912	488.0
314.28766	56.0
314.88004	20.0
316.37045	20.0
318.28632	116.0
319.19138	68.0
321.3046	112.0
322.16394	264.0
322.28885	268.0
324.22971	140.0
327.18964	160.0
328.10004	20.0
329.2822	176.0
330.23166	164.0
330.95819	20.0
331.00882	20.0
331.24759	136.0
333.09543	272.0
333.29138	136.0
340.40247	136.0
342.8938	36.0
345.32034	116.0
345.45334	20.0
347.29218	216.0
348.16336	260.0
348.19675	144.0
349.29193	160.0
350.24371	180.0
351.21542	116.0
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HE2
PEPMASS=409.346185
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -25.9643; sirius atomic difference: 3C, 2H, -4O; buddy atomic difference: 3C, 2H, -4O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HE2
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HE2
SCANS=1285
ADDUCT=[M+H]+
EXACTMASS=408.33888483
FORMULA=N/A
SPLASH=splash10-06r2-1962000000-9665f03aef2fdca53917
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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1978.88171	208.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HE3
PEPMASS=409.379395
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -25.9311; sirius atomic difference: -1C, 6H, 2N, -3O; buddy atomic difference: -1C, 6H, 2N, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HE3
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HE3
SCANS=1286
ADDUCT=[M+H]+
EXACTMASS=408.37209453
FORMULA=N/A
SPLASH=splash10-052k-5921100000-edd026f139f38b2a0f8c
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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770.76672	47.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HE4
PEPMASS=409.380341
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -25.9302; sirius atomic difference: 4C, 6H; buddy atomic difference: -1C, 6H, 2N, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HE4
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HE4
SCANS=1287
ADDUCT=[M+H]+
EXACTMASS=408.37304058
FORMULA=N/A
SPLASH=splash10-0a4j-4941200000-ed48a42db972e0381048
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
45.03298	73.0
55.05568	36.0
57.0714	85.0
59.69349	23.0
73.7067	39.0
75.02562	39.0
81.06875	94.0
83.0842	112.0
87.02374	35.0
89.04158	31.0
89.0622	59.0
90.64748	25.0
91.05466	111.0
92.05876	27.0
94.07195	23.0
95.08586	199.0
99.07869	22.0
101.04089	99.0
105.06914	27.0
107.08475	155.0
109.1001	56.0
110.1038	29.0
111.11606	91.0
121.10195	103.0
123.1138	71.0
124.39547	29.0
133.09042	42.0
134.10345	57.0
135.11752	42.0
137.13281	161.0
137.76726	22.0
140.49454	33.0
147.0943	43.0
147.14235	56.0
149.13261	63.0
151.14799	64.0
161.13474	51.0
163.14711	43.0
164.14838	31.0
166.07126	23.0
169.09428	36.0
171.1129	41.0
171.14606	22.0
173.13248	54.0
176.14833	22.0
177.15865	31.0
178.16626	38.0
179.18456	29.0
189.16679	22.0
191.17773	63.0
191.19485	69.0
192.19005	43.0
193.20096	38.0
195.12433	105.0
197.17433	29.0
202.13478	38.0
202.20717	22.0
203.18283	56.0
203.22865	20.0
204.17999	40.0
205.18939	30.0
207.07062	48.0
217.19099	78.0
219.21109	38.0
219.25752	43.0
220.22119	33.0
231.20607	31.0
232.2123	45.0
255.21631	36.0
257.18546	36.0
257.23187	41.0
259.24704	72.0
265.66437	28.0
271.25073	40.0
284.24454	25.0
285.85587	32.0
286.26425	56.0
297.26309	75.0
315.27466	33.0
325.29587	31.0
329.28888	41.0
340.30225	30.0
341.27893	24.0
347.29181	20.0
350.29178	22.0
361.27924	30.0
367.23129	33.0
407.37497	69.0
408.20755	23.0
408.29175	40.0
408.36877	100.0
409.14224	25.0
409.38596	179.0
410.2562	41.0
410.32309	24.0
410.37448	36.0
411.28195	25.0
411.36008	45.0
724.23401	41.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HE5
PEPMASS=410.238567
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -25.0719; sirius atomic difference: -11C, -15H, 1B, 8N); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HE5
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HE5
SCANS=1288
ADDUCT=[M+H]+
EXACTMASS=409.231267388623
FORMULA=N/A
SPLASH=splash10-0f6t-7910000000-b07324f153b1a5f36e66
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Orbitrap Exploris 120
IONIZATION=ESI
CHROMATOGRAPHY=LC
52.51751	319.8
53.87329	390.6
54.58681	366.3
55.01786	544.1
55.05427	4462.6
57.03352	4370.0
57.06991	923.5
57.79916	342.0
58.04138	391.3
59.04917	5943.2
61.02843	549.1
66.63834	313.5
67.05424	3103.8
69.03351	1524.1
69.06988	6757.9
70.07322	458.6
71.04915	3273.6
71.08556	712.8
73.06481	2823.7
75.04408	981.1
79.05426	1241.9
81.06986	4711.8
81.16164	337.9
83.04914	1890.5
83.08549	2793.2
84.05692	396.2
84.08893	589.4
85.02842	2951.4
85.06474	2969.4
85.1012	466.6
87.04405	939.8
89.05962	447.7
90.86498	324.3
91.05418	531.6
93.06983	2353.1
95.04916	1777.0
95.08549	7666.8
95.0873	604.0
96.0569	544.5
96.08881	1133.8
97.06269	599.2
97.06307	340.5
97.06474	20533.6
97.0668	562.2
97.10114	1398.5
98.06807	597.0
99.04401	11544.5
99.08041	5423.8
100.04745	584.6
101.05966	12015.0
103.039	515.3
105.06979	982.7
107.08547	3092.3
108.08884	525.7
109.06474	5309.3
109.10113	5751.8
110.06782	470.8
110.10454	1189.0
111.04408	1608.6
111.08038	4759.5
111.11672	504.7
113.05965	11421.4
113.09601	759.8
114.06297	552.0
114.06754	590.7
115.07531	6649.1
116.07869	458.4
119.08556	1304.6
121.06462	543.8
121.10116	4289.7
122.10455	776.3
123.04158	2260.0
123.04402	493.5
123.08041	9372.3
123.11677	2140.8
124.08378	2727.9
125.05967	4173.6
125.09618	2150.6
126.09932	558.8
127.0753	2639.3
127.11166	424.4
129.05482	459.1
129.09103	556.9
131.07022	7015.4
131.08572	438.3
132.87863	378.6
133.10114	1258.2
135.08052	685.8
135.11685	1468.9
136.12024	550.3
137.05722	461.8
137.09605	3450.1
137.1326	761.5
138.09946	558.7
139.0753	2138.9
139.11177	1456.8
141.05466	985.9
141.09102	1752.2
143.07022	363.4
143.1066	389.4
145.10133	939.5
147.11684	1063.3
149.05988	459.7
149.09608	685.8
149.13258	1258.6
150.13589	372.0
151.07549	718.1
151.11185	683.8
151.14812	1069.5
153.09119	1993.6
155.10674	1150.2
157.08595	1666.2
157.15909	386.4
159.11679	985.7
161.09619	452.3
163.11186	528.7
163.14824	663.9
164.11536	463.0
165.09109	823.8
166.05542	411.3
166.16714	405.3
167.10669	627.2
169.08598	2765.9
171.11684	463.6
175.14838	566.8
177.12755	417.5
179.1066	1175.8
180.10922	360.9
181.08606	459.7
181.12238	438.5
181.7502	334.8
193.08369	486.4
195.13803	539.5
199.14816	430.4
202.0777	11954.4
203.08101	1003.7
203.09134	404.3
203.14302	380.5
203.1794	412.0
209.07855	1066.3
209.11603	419.0
219.13792	430.7
221.11455	434.5
223.09433	1021.4
228.56311	541.4
228.87863	335.9
237.10989	708.9
247.85484	334.9
249.10963	508.3
251.12553	616.4
276.12161	323.9
277.14078	398.1
278.1442	407.3
283.09814	351.6
311.41431	344.6
320.22885	382.5
329.28381	430.2
338.65564	357.3
341.1958	406.1
347.29407	499.2
350.16522	447.4
350.20187	640.9
350.23895	428.9
356.26602	391.6
357.2803	486.3
374.27774	775.0
375.23495	389.0
375.28937	479.3
391.68649	358.1
392.28745	927.7
410.14935	519.5
410.1879	1839.9
410.22369	3418.5
410.23892	636.5
410.26004	1746.4
410.29559	1257.1
410.32455	806.0
410.34097	439.9
411.16187	799.6
411.17874	404.6
411.19916	2222.1
411.23569	1266.0
416.25049	379.6
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HE6
PEPMASS=410.289609
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -25.0209; sirius atomic difference: -3C, -3H, 1N; buddy atomic difference: -3C, -3H, 1N); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HE6
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HE6
SCANS=1289
ADDUCT=[M+H]+
EXACTMASS=409.282308730285
FORMULA=N/A
SPLASH=splash10-0002-3962100000-2a0a538fe421d8de7a59
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
79.05441	1411.3
81.06984	12384.5
83.0854	4997.2
85.06469	1486.3
85.1012	2284.0
89.05962	1732.8
91.05419	2050.7
93.06972	6871.7
95.0851	8933.8
97.06461	2424.8
97.10106	1792.3
99.04408	2142.5
103.07504	2676.4
105.06968	4728.8
107.08512	8647.8
109.06449	2728.9
109.10081	11455.1
110.10474	1487.4
111.11644	1821.7
113.09652	1501.6
119.08517	4738.8
121.10105	6959.2
122.10488	1599.9
123.08041	1765.4
123.11652	6305.7
124.12015	1325.9
125.09595	1688.0
131.08505	1690.8
133.08568	1710.2
133.10094	5844.6
135.08017	1639.4
135.11659	2005.8
142.04405	1039.8
143.08502	1302.8
145.10143	4694.3
147.10304	1032.0
147.11639	2452.3
149.0954	1735.9
149.13234	4518.3
155.08574	1242.9
157.10071	1404.9
157.78519	1175.4
159.11627	2153.3
161.13303	2201.7
163.11182	1445.7
163.14812	2675.0
165.05443	1422.6
165.12753	1367.3
169.10077	1497.9
171.11629	2659.2
173.09604	2442.1
173.13268	1402.0
174.09872	1668.1
175.11142	1801.0
181.101	1413.5
181.12241	2738.2
183.11505	2034.5
185.13193	1886.4
189.12685	1516.6
191.17981	1188.5
197.13091	1216.9
199.16826	1234.2
205.19408	1442.7
207.1012	7353.1
207.13754	1575.2
211.14763	1539.4
214.1255	1350.0
215.17857	1315.7
221.18958	1171.3
235.16815	1964.8
249.11168	54981.0
281.13754	25210.2
329.28284	1702.7
347.29431	16365.7
357.27777	12476.1
375.29208	8306.6
392.263	1739.9
393.30008	2282.9
410.26367	9319.8
410.31674	4363.1
410.47446	1263.4
431.70255	1139.3
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HE7
PEPMASS=410.290184
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -25.0203; sirius atomic difference: -8C, -2H, 1B, 1Cl, 2N; buddy atomic difference: -3C, -3H, 1N); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HE7
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HE7
SCANS=1290
ADDUCT=[M+H]+
EXACTMASS=409.28288378801903
FORMULA=N/A
SPLASH=splash10-0002-3792000000-2e3b547f890a8c7a8cf9
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
78.55795	1539.9
81.07056	4880.4
83.08611	2527.5
85.10179	4621.6
87.02153	1601.8
89.06032	8181.7
91.55865	1515.9
93.0706	2866.1
95.08598	6147.0
97.10156	2222.7
103.07587	25665.7
104.66951	1680.8
105.07038	2050.6
107.08577	2103.2
109.06534	1809.4
109.10175	6072.9
119.08602	1745.9
121.08649	2373.7
121.1015	2613.8
123.11726	2566.7
127.96066	1667.6
133.08617	2750.8
133.10158	3952.4
135.11729	4630.8
147.10173	2981.1
147.11765	3011.5
148.3708	1564.8
149.13289	2637.5
150.7793	1646.1
153.42485	1499.0
157.10132	2129.6
165.12776	1813.9
165.16463	2081.1
167.10614	2007.5
181.12268	4048.8
183.76413	1603.7
207.10211	5834.0
207.13852	2668.2
221.15421	2316.6
235.16949	1948.2
249.11211	57253.4
249.1378	3175.1
281.13861	28846.8
281.16708	2428.8
329.28281	2385.6
347.29541	9507.9
357.27939	9546.6
374.25687	2159.3
374.3056	4584.1
375.29044	2835.5
410.27673	6512.9
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HE8
PEPMASS=410.3215
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -24.989; sirius atomic difference: -3C, 2H, 1B, 1F, -3O, 1Si); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HE8
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HE8
SCANS=1291
ADDUCT=[M+H]+
EXACTMASS=409.314200338165
FORMULA=N/A
SPLASH=splash10-002e-0429200000-46d8af6801d5abd636a4
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=SCIEX
INSTRUMENT_MODEL=TripleTOF 5600
IONIZATION=ESI
CHROMATOGRAPHY=LC
69.07043	0.0
71.0882	0.0
97.1011	0.0
113.13321	0.0
119.09234	0.0
121.02922	0.0
131.08321	0.0
145.10548	0.0
148.55786	0.0
149.02278	1.3
149.12848	0.0
157.0966	0.0
167.03642	0.1
169.09583	0.0
231.1664	0.1
231.20502	0.0
251.19482	0.1
255.2014	0.1
261.14078	0.1
261.16202	0.0
265.21872	0.1
279.15332	0.2
287.27637	0.0
291.23206	0.1
295.23904	0.0
297.25647	0.1
311.27472	0.1
315.26865	0.1
329.28271	0.1
333.26782	0.1
333.28857	0.1
347.28241	0.1
347.29309	0.0
347.306	0.1
357.25275	0.1
357.27939	0.5
375.28613	0.5
392.26801	0.1
393.22787	0.7
393.29974	0.4
393.32532	0.1
410.18713	0.1
410.23239	0.1
410.26193	0.3
410.29529	0.1
410.3277	0.1
410.33783	0.1
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HE9
PEPMASS=410.325401
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -24.9851; sirius atomic difference: -2C, 1H, 1N, -1O; buddy atomic difference: -2C, 1H, 1N, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HE9
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HE9
SCANS=1292
ADDUCT=[M+H]+
EXACTMASS=409.318101335704
FORMULA=N/A
SPLASH=splash10-0bwc-0129100000-a5f07b6ad02f7afdbd1e
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=SCIEX
INSTRUMENT_MODEL=TripleTOF 5600
IONIZATION=ESI
CHROMATOGRAPHY=LC
59.06552	0.0
67.05523	0.0
69.07028	0.0
79.05712	0.0
88.11437	0.0
89.06017	0.0
93.06834	0.0
95.08691	0.0
97.10046	0.0
102.12725	0.0
107.08485	0.0
109.0993	0.0
117.06373	0.0
119.08369	0.1
121.09846	0.1
132.13849	0.2
133.10301	0.2
135.08061	0.0
135.11824	0.0
137.12907	0.0
143.08551	0.0
145.10527	0.1
147.11551	0.2
149.12727	0.0
151.10986	0.0
151.15063	0.0
157.10014	0.1
161.1322	0.1
163.1095	0.1
163.14465	0.1
169.10864	0.1
171.11151	0.1
175.11525	0.0
175.15031	0.2
177.10538	0.0
177.13074	0.1
177.16267	0.0
185.09572	0.0
185.13145	0.1
187.14879	0.1
189.13255	0.1
189.16478	0.0
191.13832	0.1
193.12994	0.1
195.11656	0.1
201.16264	0.1
203.18056	0.0
205.15395	0.0
205.19843	0.1
207.16835	0.0
211.15594	0.1
213.16223	0.1
215.14412	0.1
215.18497	0.1
217.15503	0.0
217.19171	0.1
219.172	0.0
221.14583	0.0
221.15633	0.0
227.14378	0.0
227.18268	0.1
229.19548	0.1
231.21115	0.3
235.18004	0.0
239.18288	0.1
241.18436	0.1
245.22865	0.2
247.23883	0.0
259.19675	0.1
261.21344	0.2
262.99173	0.1
263.20007	0.0
269.21622	0.0
273.18973	0.1
273.21304	0.1
275.19199	0.0
277.21643	0.3
279.22717	0.1
279.24054	0.0
287.19882	0.0
287.26501	0.1
287.27716	0.1
291.23462	0.3
295.24591	0.1
297.2569	0.3
309.21783	0.1
311.2699	0.2
311.28625	0.1
313.25195	0.2
315.24203	0.0
315.26611	0.7
329.27979	0.3
329.30377	0.1
331.26608	0.1
331.32132	0.1
333.18652	0.0
333.25482	0.0
333.28058	1.2
339.26151	0.4
339.28043	0.1
347.29495	1.0
347.32773	0.0
349.31436	0.1
350.15771	0.1
351.26654	0.1
357.27991	3.0
375.28937	2.8
392.26816	0.1
392.30872	0.0
393.215	0.0
393.2402	0.1
393.30048	2.3
410.15985	0.2
410.17938	0.6
410.23422	0.3
410.27557	0.3
410.29929	0.2
410.32645	1.2
410.3797	0.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HEA
PEPMASS=410.324589
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -24.9859; sirius atomic difference: -2C, 1H, 1N, -1O; buddy atomic difference: -2C, 1H, 1N, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HEA
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HEA
SCANS=1293
ADDUCT=[M+H]+
EXACTMASS=409.317289450737
FORMULA=N/A
SPLASH=splash10-08i3-0129400000-7f981d2484c10a71696d
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=SCIEX
INSTRUMENT_MODEL=TripleTOF 5600
IONIZATION=ESI
CHROMATOGRAPHY=LC
55.05532	0.0
59.06339	0.0
67.05221	0.0
88.11189	0.0
109.09696	0.0
115.08859	0.1
119.08521	0.0
132.13737	0.1
133.0825	0.0
133.10204	0.0
135.11406	0.0
147.11896	0.0
151.11098	0.0
159.11423	0.1
161.13271	0.1
173.12502	0.0
175.1122	0.0
175.14581	0.1
177.09004	0.0
177.1633	0.0
185.09332	0.0
185.14133	0.0
187.14821	0.0
189.16905	0.0
193.12437	0.0
195.13217	0.1
203.14143	0.0
203.17462	0.0
205.15468	0.1
231.20724	0.0
247.20912	0.1
255.21292	0.1
259.20038	0.1
261.18652	0.1
263.19882	0.0
273.22388	0.0
277.20767	0.2
291.2218	0.1
291.23407	0.1
297.25168	0.1
315.27237	0.2
315.2934	0.0
329.28467	0.1
333.27609	0.2
339.26489	0.1
347.29523	0.3
357.27689	1.0
374.96658	0.0
375.23859	0.0
375.29037	0.9
393.29807	0.7
393.32538	0.1
410.13617	0.0
410.14645	0.1
410.15683	0.1
410.18695	0.2
410.22076	0.1
410.23792	0.1
410.27057	0.3
410.293	0.2
410.32312	0.7
410.35712	0.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HEB
PEPMASS=410.32618
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -24.9843; sirius atomic difference: -2C, 1H, 1N, -1O; buddy atomic difference: -2C, 1H, 1N, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HEB
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HEB
SCANS=1294
ADDUCT=[M+H]+
EXACTMASS=409.318879672691
FORMULA=N/A
SPLASH=splash10-052b-5729100000-e5aeb09ecb145d1850de
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
55.05465	5602.0
56.61785	595.1
57.07015	10116.0
59.04943	976.1
61.48385	742.1
67.05444	5953.6
69.07001	8814.3
70.04532	3199.8
70.0489	701.7
71.04915	3673.8
71.08553	11950.2
78.37173	667.2
79.05424	1495.9
81.06991	17176.4
83.04901	1671.6
83.08552	12139.7
85.06467	3143.1
85.10127	5241.5
87.044	3350.0
88.43163	688.2
89.05966	7714.6
91.05426	1210.6
93.06988	7324.0
95.04918	1672.7
95.08551	22107.5
97.06501	1694.8
97.10108	8435.5
98.18188	667.2
99.04403	14882.4
99.08029	1330.9
101.05975	4126.8
105.06992	3375.1
107.0854	9038.8
109.06465	4294.8
109.10104	14095.1
110.20994	630.9
111.04404	3238.6
111.08	2673.8
111.11674	4031.8
119.08586	5614.6
121.05121	637.2
121.10112	11558.8
123.08025	2940.8
123.11678	8051.4
125.09623	3169.8
125.13275	893.9
126.05524	910.8
127.07547	2669.2
127.11146	1298.5
131.08511	1648.8
133.08556	1597.2
133.10103	6777.4
135.08038	1720.2
135.11661	6854.1
137.09621	1384.4
137.13211	4154.9
139.07477	1170.9
139.11185	1291.5
141.09108	1264.9
145.10104	4440.9
147.0804	1345.4
147.11673	5319.9
149.09598	3052.8
149.13278	7044.9
151.07449	1280.6
151.11174	1342.3
151.14772	1360.9
153.09074	3085.2
155.10574	1010.0
157.10112	3392.3
159.11661	5702.5
161.09636	1370.3
161.13217	5489.0
163.11154	3905.2
163.14796	5827.0
165.09087	928.2
165.12706	1200.3
165.16371	3151.5
167.10672	4982.3
171.11691	3388.3
172.06029	881.0
173.09615	2590.5
173.13245	2745.8
175.1113	741.7
175.14803	3024.4
177.09193	886.4
177.12752	1181.7
177.1637	4558.9
179.1069	1358.0
179.17946	1131.5
181.12231	9007.4
183.11711	1326.2
185.13231	4255.7
187.14908	1346.9
189.09138	943.3
189.12703	1688.7
189.16354	1382.8
191.14296	718.2
191.17862	2657.1
193.12164	1562.6
193.19435	1685.5
195.12228	1241.1
195.1382	3977.2
196.127	731.8
197.13174	993.9
199.14784	4385.6
201.1629	1417.5
203.1066	984.0
203.14395	929.9
203.17908	1406.7
205.19511	1508.1
207.13826	7273.3
207.20999	927.8
208.13928	875.6
209.15385	1000.3
213.16328	1552.1
217.12222	1716.1
217.15784	1181.5
219.21133	1445.4
221.15335	13093.8
223.1698	780.0
225.16502	749.9
229.19566	944.7
231.1378	1223.2
233.2256	3227.6
235.1687	14207.5
245.15388	5499.2
251.20125	966.2
255.21147	1197.7
265.21603	1195.2
269.18921	1119.2
273.21997	1052.0
277.21445	1223.1
297.2562	1226.7
311.27374	4253.3
329.2832	8308.5
339.26794	915.7
347.2941	79062.9
348.29742	14384.2
357.27832	76819.5
358.28198	11020.1
375.289	50820.8
375.33731	1288.8
376.2937	10765.7
391.33521	955.7
392.34607	2530.6
393.29959	22324.3
393.34528	2902.3
394.30304	3362.9
409.30286	3977.6
409.34509	5643.5
410.09531	1197.1
410.32068	6453.6
411.27603	2115.4
411.31262	6298.0
411.37112	9759.5
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HEC
PEPMASS=410.326046
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=41.6667
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -24.9845; sirius atomic difference: -2C, 1H, 1N, -1O; buddy atomic difference: -2C, 1H, 1N, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HEC
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HEC
SCANS=1295
ADDUCT=[M+H]+
EXACTMASS=409.318745602987
FORMULA=N/A
SPLASH=splash10-0adm-7809000000-bef1550518c06b9114f6
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
50.19715	2936.1
51.80952	2619.5
54.9823	2595.7
55.05499	3968.8
56.96894	2994.4
60.93409	2998.5
67.05484	14960.5
69.07071	5191.6
77.68355	3218.9
78.13811	3255.7
79.05466	12251.3
79.45415	3345.5
81.0706	22426.5
81.53699	4031.9
83.08607	6397.0
91.0546	8013.0
92.54912	17781.4
93.07047	23039.3
95.08598	34216.9
97.10165	5169.0
105.07012	11266.4
107.08608	16652.1
109.10121	15241.8
113.23167	4087.0
119.08585	15553.7
121.10133	20380.6
123.11637	6855.2
131.08568	8894.9
133.1012	11310.3
135.11665	14620.6
137.09625	4526.6
143.08498	3668.2
145.1011	13140.1
147.11665	9342.8
149.09637	3674.9
149.13263	8107.1
151.58417	3531.2
159.1163	6996.6
161.13188	3652.6
171.11647	8464.0
187.1476	8586.2
212.15106	3924.2
237.18547	4967.9
259.3233	3651.6
263.19922	4840.0
283.06802	4493.9
329.28363	8224.1
331.29868	4346.3
339.26743	17452.4
347.29401	19542.2
356.29364	14587.3
357.27805	66172.1
358.28207	4390.4
374.3049	20538.2
375.28857	44265.1
392.31674	5003.0
393.30072	12516.5
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HED
PEPMASS=410.325794
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -24.9847; buddy atomic difference: -2C, 1H, 1N, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HED
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HED
SCANS=1296
ADDUCT=[M+H]+
EXACTMASS=409.31849436
FORMULA=N/A
SPLASH=splash10-03di-1253900000-6b6c5db952026087de3e
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
81.07249	58.0
84.0789	103.0
85.02709	123.0
85.06309	22.0
110.06488	18.0
116.0695	32.0
130.08545	21.0
133.1017	31.0
133.97188	26.0
135.98892	25.0
143.08369	25.0
144.10497	57.0
146.34055	20.0
147.11873	25.0
159.11497	15.0
161.04799	26.0
167.04599	23.0
192.18355	20.0
195.01981	18.0
200.0031	11.0
205.1973	32.0
219.1302	38.0
219.17654	64.0
222.08115	24.0
223.55602	28.0
229.15558	32.0
237.13177	28.0
237.14861	28.0
241.10495	30.0
242.16023	18.0
243.2191	26.0
245.12601	19.0
245.23288	44.0
249.22867	24.0
252.14709	20.0
252.20453	31.0
253.1088	18.0
253.13338	32.0
257.1069	19.0
258.14969	19.0
265.16119	21.0
267.21567	26.0
269.01205	21.0
273.59482	33.0
275.1864	27.0
276.63614	24.0
279.22186	22.0
281.12839	33.0
282.0527	12.0
285.09622	32.0
290.04419	20.0
299.19669	28.0
307.65695	34.0
309.18179	13.0
311.20291	26.0
311.68225	28.0
325.19901	26.0
329.27802	19.0
344.07071	14.0
344.24863	25.0
347.29422	25.0
347.40787	18.0
348.28513	25.0
351.25473	52.0
353.2572	22.0
356.73874	15.0
365.35788	24.0
367.28168	21.0
375.29068	22.0
376.28745	12.0
380.65121	22.0
388.46384	21.0
395.20764	14.0
398.13098	23.0
399.24796	23.0
407.89786	16.0
408.18057	22.0
408.21371	45.0
408.31387	46.0
409.19345	22.0
409.23477	22.0
409.2933	20.0
409.33847	20.0
409.38214	18.0
409.74658	19.0
410.23236	19.0
410.27457	45.0
410.32208	500.0
411.35666	291.0
412.03476	35.0
412.35956	69.0
413.2489	37.0
413.29285	22.0
413.36768	33.0
414.02054	13.0
414.26862	30.0
414.31369	16.0
424.92709	24.0
447.75656	36.0
467.23477	16.0
472.24646	16.0
510.26935	16.0
512.23907	11.0
522.22876	23.0
539.25079	14.0
657.35327	12.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HEE
PEPMASS=410.326438
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -24.9841; sirius atomic difference: -2C, 1H, 1N, -1O; buddy atomic difference: -2C, 1H, 1N, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HEE
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HEE
SCANS=1297
ADDUCT=[M+H]+
EXACTMASS=409.319138444661
FORMULA=N/A
SPLASH=splash10-0a6r-2519000000-b625f78645706f7b85e2
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
51.12906	1968.0
53.76665	2015.4
67.05476	11500.8
69.07045	5704.2
71.08579	2853.1
71.30484	2472.3
79.05456	2831.6
81.06676	2684.0
81.0705	28315.9
83.08588	6613.1
89.06012	2948.7
91.05471	2376.9
91.39228	2541.4
92.54879	6309.4
92.55405	4462.9
93.07033	12379.0
95.08598	43156.2
97.06487	8716.4
97.10136	8120.5
99.04424	3066.2
101.06029	3310.2
105.07005	9702.6
107.08568	18725.6
109.10152	24117.6
111.08032	4717.8
113.09627	4153.8
115.07523	3202.3
119.08543	9788.9
121.10132	33498.5
123.08029	6904.6
123.11693	12393.2
125.09624	4403.1
131.08574	15600.0
133.08549	3352.7
133.10089	12867.9
135.11676	33098.0
135.85989	2990.5
137.09618	5230.2
137.13196	6733.4
137.34039	2384.6
143.08514	4369.1
145.10112	15890.2
147.0791	3420.9
147.11658	11730.1
149.09554	5152.1
149.13242	16308.6
151.11171	4447.2
154.53693	2214.4
155.10664	3463.1
157.10046	4088.2
159.11659	12895.3
161.13202	10403.2
163.11166	4829.1
163.14772	7741.1
165.12822	2661.0
167.10683	2770.4
171.11629	8410.4
173.13248	14817.5
173.14595	2240.4
175.14786	11269.2
176.62402	2562.7
177.12698	5326.6
177.16251	2945.5
181.12228	2823.4
185.13219	7826.5
187.14803	12387.0
189.16368	6299.4
195.12024	4120.0
195.13728	5390.8
199.14821	5498.8
201.16425	5335.8
203.17867	2597.0
209.15346	5648.5
211.14613	2769.8
213.16391	5212.0
215.17853	5291.3
219.17305	4230.3
221.15324	3269.6
223.16916	7619.7
229.19475	4886.5
231.17397	5054.6
235.16898	3807.1
237.18375	5682.2
243.83815	2856.1
245.15944	2595.8
245.18906	3805.4
247.16872	3370.0
247.2048	3436.8
248.20082	7827.7
249.18527	7357.2
251.19943	6867.7
259.20526	5577.1
261.18326	4477.1
263.1998	4773.6
275.19955	5439.1
277.21579	5895.5
311.27313	3479.4
321.25745	7130.6
329.28265	18461.5
331.29846	8216.8
339.2673	42146.7
347.29385	52294.3
356.2937	38687.1
357.27795	189693.2
357.34286	3332.1
374.30484	63712.2
375.28851	127327.4
375.33624	6334.9
392.31586	33092.5
393.29874	74227.5
410.17752	6758.1
410.32663	25761.8
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HEF
PEPMASS=410.326141
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -24.9844; sirius atomic difference: -2C, 1H, 1N, -1O; buddy atomic difference: -2C, 1H, 1N, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HEF
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HEF
SCANS=1298
ADDUCT=[M+H]+
EXACTMASS=409.318841357422
FORMULA=N/A
SPLASH=splash10-00di-5987000000-0e718f625a517923d4ef
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
43.05451	179.0
43.07383	14.1
67.05038	30.1
69.0707	95.0
71.04823	449.8
71.08524	257.4
71.12606	9.2
74.0952	37.2
79.05297	85.8
83.08517	231.8
85.06325	133.0
85.09806	97.2
85.57068	69.4
86.09587	48.2
93.07032	40.0
94.55229	29.7
96.0843	185.9
97.06461	101.0
97.10063	193.1
97.13284	7.1
99.07922	43.5
105.06486	65.2
107.04912	39.2
107.08597	48.2
109.09669	154.8
111.69316	19.1
112.33362	24.7
114.06507	34.9
114.96156	196.2
116.97667	44.0
119.08741	280.4
119.13297	14.1
121.09944	79.3
121.35728	23.4
121.60261	28.5
122.10291	235.6
122.13811	12.1
123.08042	255.4
124.07169	81.7
125.06081	87.8
127.07412	45.0
128.07559	16.9
132.09868	192.1
132.12321	22.4
133.09889	186.9
139.07254	80.8
142.0043	52.8
147.11694	248.2
151.03421	124.8
151.11011	353.3
152.14551	29.6
155.0089	71.5
163.11009	199.1
173.09222	131.8
175.14186	118.6
175.17155	13.0
176.1485	14.2
178.16222	74.8
184.0675	83.6
187.13577	51.1
191.14194	149.6
193.08342	69.2
203.17586	28.3
205.14406	125.1
205.1588	93.0
213.12421	36.6
215.17561	83.1
217.15472	46.8
218.16776	90.4
223.09869	195.2
223.16229	5.5
227.17899	96.1
231.2057	34.9
231.41144	14.1
241.14682	72.3
241.19208	63.1
243.20956	254.1
243.26653	21.1
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245.22435	75.8
250.16762	34.5
255.17041	106.2
255.21054	175.2
257.21606	40.9
259.16763	132.8
259.20041	88.6
259.24023	6.1
260.91586	47.8
261.18048	27.0
261.21933	144.0
263.19867	169.4
267.31921	33.4
267.93341	9.2
267.96747	54.0
269.19055	119.1
270.19254	35.8
271.23669	94.2
273.17984	101.1
273.20782	29.6
275.06921	127.0
275.10254	17.5
275.18958	49.1
278.21146	71.6
287.19019	16.2
290.18372	55.2
295.17691	112.4
295.23566	53.5
297.25388	141.3
298.09277	18.1
308.2464	20.0
309.17752	123.3
310.08691	16.0
311.26926	177.3
311.30618	16.4
311.62146	24.9
313.24448	74.0
315.26019	191.8
316.27585	51.8
329.28259	214.5
329.32376	14.0
330.12567	54.8
331.28918	136.0
333.27829	258.9
334.27673	10.1
335.27634	16.9
337.24341	29.1
339.2637	370.7
346.32358	44.2
347.28918	248.1
347.37311	21.2
351.20932	105.9
356.25031	32.1
356.33002	76.5
357.27881	312.5
364.32385	68.2
367.10278	66.0
374.26712	88.3
375.29117	169.8
392.28775	90.1
392.31705	55.9
393.23892	46.5
393.28622	31.3
410.2666	68.4
410.29468	56.6
410.37115	13.1
411.15619	49.4
411.2601	136.1
411.33243	5.4
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HEG
PEPMASS=410.326141
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -24.9844; buddy atomic difference: -2C, 1H, 1N, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HEG
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HEG
SCANS=1299
ADDUCT=[M+H]+
EXACTMASS=409.318841357422
FORMULA=N/A
SPLASH=splash10-05o3-2596000000-ae6ed65831fd3fddbda7
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
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43.07969	5.4
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57.03409	82.1
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57.08723	32.3
57.52856	20.1
61.20198	12.0
69.07082	36.1
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79.05575	125.3
81.07114	444.6
81.11198	12.0
83.0463	211.9
83.0847	85.1
85.06482	74.4
85.10065	225.6
88.97883	14.3
89.30621	60.9
91.0545	82.9
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95.08419	141.0
97.06316	110.3
97.10063	275.5
99.07877	256.9
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101.0583	30.8
104.10514	17.4
105.06719	237.6
107.08569	265.1
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109.10041	252.2
109.20151	23.6
111.11526	113.7
119.08541	362.0
119.12808	5.0
119.35095	8.0
121.0631	101.3
121.09949	248.3
121.68327	8.2
123.11503	196.4
123.14924	9.1
125.09805	97.0
127.1074	100.3
127.13638	6.0
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129.4097	56.6
133.10043	196.1
135.11578	9.0
136.08023	83.5
137.05884	96.1
137.12955	230.4
139.10849	98.2
141.08998	86.1
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146.12868	12.7
147.1153	64.2
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149.13188	159.8
151.07564	97.5
151.11377	45.4
151.1474	66.2
155.08575	103.1
157.10117	70.0
158.07062	135.3
159.11316	150.4
161.09378	67.3
161.12767	294.5
161.17351	13.2
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168.06262	97.4
168.09668	6.1
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173.13455	49.1
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187.10956	34.2
187.1465	194.1
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191.14587	28.4
191.17641	230.9
195.13632	66.5
199.10785	56.8
199.1478	109.7
201.16364	28.1
202.17189	86.7
203.10368	32.8
203.14027	41.3
203.17934	100.2
205.15741	263.5
205.19484	167.1
206.19633	117.2
207.13191	67.6
207.20947	110.6
209.14299	61.1
212.45554	20.2
213.16315	227.0
214.16145	47.4
215.17618	136.1
217.12029	95.7
217.15312	188.4
217.1945	620.3
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219.19482	97.9
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265.25357	5.0
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269.263	36.3
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273.21841	511.9
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273.29401	8.2
275.20056	58.1
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283.20706	56.0
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287.22702	43.9
287.27164	332.0
288.22696	10.0
288.61252	35.8
291.18799	160.5
291.22983	1442.2
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291.94058	57.0
295.23688	431.0
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297.25473	358.0
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301.24896	9.2
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303.22415	34.0
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311.23355	9.4
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318.1485	112.1
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332.26224	161.5
332.30884	17.7
332.86063	10.3
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333.07635	15.0
333.17206	41.2
333.276	1219.8
333.33517	26.3
333.40643	42.1
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334.27075	40.0
335.15494	15.4
339.26846	607.0
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343.18585	28.0
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357.27512	1638.1
358.28183	51.1
360.35806	6.1
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369.19638	99.6
372.19778	31.1
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375.5242	47.7
375.65451	29.9
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382.32977	32.4
392.31464	182.2
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410.24921	11.2
410.31802	171.3
411.18427	54.1
411.25195	114.5
411.31982	174.9
590.47784	17.1
634.59784	23.8
785.49365	18.1
865.92511	32.8
987.22028	20.2
999.33075	23.1
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HEH
PEPMASS=410.326982
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -24.9835; sirius atomic difference: -2C, 1H, 1N, -1O; buddy atomic difference: -2C, 1H, 1N, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HEH
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HEH
SCANS=1300
ADDUCT=[M+H]+
EXACTMASS=409.319682490447
FORMULA=N/A
SPLASH=splash10-03g1-2913100000-588d47d234b45a854dbf
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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199.11235	2257.9
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256.19064	2430.4
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300.26883	2116.6
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311.237	8466.5
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315.23196	2164.2
318.2811	2407.6
328.26349	12967.8
329.24802	15787.3
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333.24393	2956.3
346.27457	74556.9
347.20178	2464.8
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361.27582	3595.8
365.2095	2451.5
365.25201	5665.2
375.23535	2269.4
378.3009	125079.0
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392.2572	3324.3
392.29602	3907.3
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393.25281	4170.3
393.32132	10821.7
410.26508	4812.3
410.32602	26335.9
410.37973	118905.6
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HEI
PEPMASS=410.344297
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -24.9662); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HEI
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HEI
SCANS=1301
ADDUCT=[M+H]+
EXACTMASS=409.33699746456
FORMULA=N/A
SPLASH=splash10-03du-0249700000-b583d04c0bd641ad4c70
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=SCIEX
INSTRUMENT_MODEL=TripleTOF 5600
IONIZATION=ESI
CHROMATOGRAPHY=LC
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185.1035	0.0
187.14844	0.0
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195.12041	0.1
199.14917	0.0
203.14166	0.0
203.1824	0.0
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339.25949	0.0
339.27405	0.1
347.2933	0.1
349.16757	0.1
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350.2211	0.0
351.15808	0.0
351.19644	0.0
352.19034	0.0
352.20889	0.0
357.28119	0.3
375.28058	0.1
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392.21582	0.0
392.22421	0.0
392.23819	0.0
392.35422	0.0
393.16959	0.0
393.20898	0.1
393.26755	0.0
393.32101	1.6
410.17145	0.1
410.20102	0.1
410.22906	0.1
410.24658	0.1
410.27692	0.2
410.29941	0.1
410.34595	1.9
410.3931	0.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HEJ
PEPMASS=410.344473
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -24.966; sirius atomic difference: -2C, 3H, 2N, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HEJ
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HEJ
SCANS=1302
ADDUCT=[M+H]+
EXACTMASS=409.337173160811
FORMULA=N/A
SPLASH=splash10-03e3-0249400000-8f1e92a84e55c00e0a47
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=SCIEX
INSTRUMENT_MODEL=TripleTOF 5600
IONIZATION=ESI
CHROMATOGRAPHY=LC
59.06303	0.0
59.07225	0.0
69.07488	0.0
71.0858	0.0
81.07679	0.0
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91.05373	0.1
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102.12978	0.0
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117.06905	0.0
119.08781	0.1
121.10327	0.0
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131.08546	0.0
133.06351	0.1
133.08694	0.8
133.10049	0.0
135.11542	0.1
137.12518	0.0
145.09915	0.0
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149.13191	0.0
149.13918	0.0
150.0273	0.0
151.02818	0.0
151.09843	0.1
155.17838	0.0
157.10336	0.0
161.10268	0.0
161.13239	0.1
163.14597	0.0
167.11331	0.1
171.12094	0.0
173.12909	0.0
175.14336	0.0
177.11281	0.3
177.1293	0.0
185.1329	0.1
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199.11241	0.0
199.15523	0.1
203.14062	0.0
205.18958	0.0
210.15125	0.0
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215.17427	0.0
217.19135	0.1
221.13589	0.1
227.17215	0.0
229.19115	0.0
231.17188	0.1
231.21352	0.2
235.17079	0.1
238.38394	0.0
238.40128	0.0
239.14874	3.4
241.20332	0.0
243.23738	0.0
245.19562	0.2
245.23578	0.0
251.18492	0.1
255.21393	0.1
257.20425	0.1
262.98117	0.0
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268.18048	0.0
273.22183	0.0
277.17685	0.0
277.22156	0.0
279.22803	0.1
287.26981	0.1
291.2323	0.2
297.25034	0.1
297.27441	0.1
305.21362	0.1
309.17902	0.0
309.18646	0.1
313.25827	0.2
315.26407	0.1
315.27838	0.0
321.26041	0.1
323.2038	0.1
327.15875	0.1
329.28546	0.2
329.29926	0.0
331.25241	0.2
331.2695	0.0
333.28513	0.7
339.26917	0.3
347.29678	0.4
349.29306	0.1
350.1666	0.5
357.24197	0.0
357.27869	1.5
368.1669	0.0
375.25266	0.1
375.28799	1.4
393.31879	3.6
409.04187	0.1
410.17407	0.2
410.19901	0.0
410.21954	0.1
410.24646	0.4
410.27054	0.2
410.34445	4.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HEK
PEPMASS=410.346069
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -24.9644; sirius atomic difference: -9C, -3H, 6B, 1N, -1O, 1Si); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HEK
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HEK
SCANS=1303
ADDUCT=[M+H]+
EXACTMASS=409.338768978227
FORMULA=N/A
SPLASH=splash10-03dy-0539600000-2e099968da304fe5123b
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=SCIEX
INSTRUMENT_MODEL=TripleTOF 5600
IONIZATION=ESI
CHROMATOGRAPHY=LC
57.07132	0.0
57.07611	0.0
59.06083	0.0
71.0847	0.0
71.09417	0.0
89.06011	0.1
99.11305	0.0
113.13486	0.0
133.08556	0.3
135.11815	0.0
149.02258	0.8
167.03651	0.1
177.11609	0.0
209.03357	0.0
239.14902	0.8
261.14493	0.0
261.16019	0.0
291.23987	0.1
315.28055	0.0
329.28711	0.1
333.27127	0.0
333.29315	0.0
347.29666	0.1
350.17685	0.1
357.28116	0.2
375.27847	0.2
375.30316	0.1
393.23349	0.2
393.24817	0.0
393.32309	1.1
410.17926	0.1
410.2099	0.1
410.24991	0.2
410.29538	0.0
410.30756	0.2
410.34442	0.9
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HEL
PEPMASS=410.347255
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -24.9632; sirius atomic difference: -2C, 3H, 2N, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HEL
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HEL
SCANS=1304
ADDUCT=[M+H]+
EXACTMASS=409.339955240647
FORMULA=N/A
SPLASH=splash10-000i-3911000000-65fb0f25074065b08778
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
75.04508	2513.2
79.05492	11501.4
81.07046	54077.9
82.07372	4830.2
83.04967	9523.9
83.08611	40733.7
84.08936	5619.4
85.02892	2318.3
85.06537	19412.5
85.10175	65403.3
86.19969	2206.1
87.04469	6639.9
89.06024	330211.3
91.0548	7642.8
93.07033	24654.7
94.0734	4762.0
95.04954	10501.3
95.05503	2135.7
95.08599	107973.1
96.08926	13965.4
97.06528	28487.8
97.10161	35985.0
98.10502	4331.8
99.04444	10182.4
99.0809	15274.9
99.11726	6175.4
101.06017	10914.9
105.0701	16562.5
107.07076	6556.8
107.08584	64857.6
108.08929	10102.4
109.06507	34653.1
109.10154	115498.6
110.06862	3814.2
110.10484	22328.6
111.04449	16044.7
111.08086	30111.2
111.11709	18502.4
112.08423	3758.2
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113.06001	31541.8
113.09618	7007.0
113.13264	2163.8
114.06387	2318.0
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115.07573	13549.7
117.05527	2342.1
117.07024	2610.2
117.09109	7424.2
117.25266	2046.4
119.08571	34950.6
120.08929	8509.4
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122.10465	13443.6
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137.13242	22649.9
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148.12042	6352.9
149.0238	12919.3
149.09618	19871.8
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160.12041	6768.6
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164.11505	3238.3
164.15204	5712.7
165.09142	8920.6
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166.09604	2504.2
166.13036	4979.0
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168.11034	3188.8
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169.12271	4645.2
171.10278	4311.6
171.11716	9156.6
173.09564	3817.9
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176.11513	2398.5
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188.15218	3098.7
189.09102	2688.3
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191.10678	6200.1
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193.12233	10453.9
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199.14879	7278.7
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283.16968	4581.2
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361.23718	15706.6
364.29224	3618.3
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374.27713	6015.1
374.31494	9205.3
375.25146	5230.1
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378.27234	16330.3
392.2865	8084.7
392.32822	4885.7
393.32407	87867.6
410.25058	17289.4
410.30188	5486.9
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HEM
PEPMASS=410.348394
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -24.9621; sirius atomic difference: -2C, 3H, 2N, -2O; buddy atomic difference: -4C, 1H, 5N, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HEM
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HEM
SCANS=1305
ADDUCT=[M+H]+
EXACTMASS=409.341094062069
FORMULA=N/A
SPLASH=splash10-000i-6921000000-16b48d0e9878aab8650d
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
55.05479	9611.5
57.03403	4039.2
57.06904	2257.4
57.07045	45265.9
58.07376	1874.3
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67.05469	7478.6
69.01777	1091.5
69.02691	1265.4
69.03391	1170.4
69.04519	2149.1
69.07029	22865.2
70.07366	1436.0
71.04956	3369.3
71.08592	32774.5
72.08106	1152.7
73.06525	1422.8
77.05486	1050.0
79.0546	3164.4
80.00872	1420.7
80.35437	1100.9
81.07016	21885.9
83.04937	3826.8
83.08578	19522.5
85.02867	1214.1
85.06498	7280.6
85.1014	18441.4
86.41577	1154.1
87.04426	6292.2
89.05987	117435.5
89.06277	2050.3
90.06312	5624.0
91.05456	1587.9
91.83595	1315.5
93.07008	8357.5
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410.33069	1526.7
410.41083	3409.7
411.25082	1591.3
411.27386	1570.0
411.31052	1947.9
412.30176	2560.3
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BEGIN IONS
TITLE=GNPS2LIB00000009HEN
PEPMASS=410.362692
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -24.9478; sirius atomic difference: -1C, 5H, 1N, -2O; buddy atomic difference: -1C, 5H, 1N, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HEN
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HEN
SCANS=1306
ADDUCT=[M+H]+
EXACTMASS=409.355392063445
FORMULA=N/A
SPLASH=splash10-0pba-2921000000-97e590d472fc58406305
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
60.58401	4572.7
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157.1017	4906.8
159.11644	11911.3
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161.2655	5881.5
163.14796	12012.8
165.1246	5666.8
166.00484	4873.4
170.45842	5350.1
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173.13286	13337.3
175.1479	20466.3
177.16344	16583.7
187.14806	10956.9
189.16356	14873.2
199.14796	7926.1
201.16389	17427.6
203.17949	40272.1
214.07175	5575.2
215.17928	12193.7
227.17941	9534.9
229.19531	5704.3
241.19698	5833.4
255.21075	8864.7
258.04681	9046.4
269.81161	5120.9
271.24246	8102.2
311.27261	28294.1
318.25522	5290.1
329.28415	26770.1
347.29388	13270.9
371.72308	4751.5
393.13617	5862.8
410.09518	6684.2
410.27408	8660.6
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HEO
PEPMASS=410.371375
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -24.9391); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HEO
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HEO
SCANS=1307
ADDUCT=[M+H]+
EXACTMASS=409.36407469
FORMULA=N/A
SPLASH=splash10-01tj-0898200000-5b6ae044bcb9f2f37cbf
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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393.34213	524.0
393.97583	172.0
394.20792	196.0
394.35339	372.0
395.23611	176.0
395.28537	224.0
395.36057	200.0
396.21579	144.0
396.27124	140.0
404.17438	160.0
407.22495	128.0
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408.28677	280.0
409.22745	164.0
409.25952	116.0
409.34998	212.0
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410.26279	188.0
410.31082	192.0
410.37082	696.0
411.14606	276.0
411.17953	124.0
411.24622	592.0
411.35916	208.0
411.48917	128.0
412.12323	140.0
412.24234	620.0
412.2767	248.0
412.34546	324.0
413.14871	224.0
413.26273	2096.0
414.20251	160.0
414.26001	192.0
415.14682	248.0
415.22791	144.0
416.87604	152.0
419.17099	188.0
424.09531	156.0
429.23016	404.0
431.19055	196.0
432.24469	148.0
433.28836	184.0
436.08087	228.0
447.24332	208.0
448.23764	376.0
451.22156	216.0
455.22119	180.0
463.24341	120.0
465.25967	212.0
473.38596	136.0
482.33493	136.0
486.22406	140.0
496.14822	208.0
496.37875	152.0
503.35568	180.0
513.25391	184.0
538.23627	144.0
539.21094	160.0
542.34882	212.0
542.91443	152.0
544.22754	220.0
561.45251	180.0
564.27557	120.0
565.27826	124.0
565.35394	188.0
567.33368	176.0
608.16071	188.0
622.00055	148.0
626.46576	208.0
649.43707	176.0
677.3103	120.0
696.28436	128.0
717.17712	136.0
748.72223	168.0
788.81342	144.0
794.12689	128.0
931.98175	224.0
935.11945	152.0
1057.65735	192.0
1213.11218	188.0
1302.22546	232.0
1375.71313	284.0
1392.01575	220.0
1398.41626	232.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HEP
PEPMASS=410.719757
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -24.5907); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HEP
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HEP
SCANS=1308
ADDUCT=[M+H]+
EXACTMASS=409.712457080078
FORMULA=N/A
SPLASH=splash10-0uyi-0129642100-2cca01ec7d770ca67deb
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
101.39664	19.6
118.13007	16.5
119.19827	72.1
120.09695	4247.3
121.12914	265.0
123.1731	9.3
124.11717	18.4
125.1832	21.5
126.23083	94.8
127.21368	155.0
128.20979	136.8
129.13617	1312.2
130.1633	791.0
131.2137	117.7
132.17551	47.7
133.1553	76.0
134.13121	23.0
135.16867	7.2
136.08246	183.3
137.10852	33.2
138.159	183.3
139.20578	131.8
140.23712	98.0
141.20247	140.6
142.07248	118.1
143.20508	200.6
144.16862	9.5
145.17001	10.6
146.26288	88.7
147.16542	1237.3
148.25168	129.6
150.17039	18.6
151.14755	101.8
152.10133	73.4
153.24608	44.1
154.15779	81.0
155.22818	233.9
156.25337	200.8
157.10464	5274.4
158.19563	633.7
159.19493	366.6
160.20114	81.5
161.13411	53.2
163.14262	59.4
164.20665	42.7
165.25241	268.0
166.20273	122.1
167.14047	213.4
168.19624	84.7
169.19839	121.1
170.2261	215.3
171.2081	384.4
173.13989	3159.4
174.27917	225.8
175.12994	2689.4
176.19937	462.1
177.26295	356.9
178.13252	52.0
179.36273	150.2
180.26277	82.2
181.17398	98.5
182.24341	130.7
183.21832	608.8
184.24602	213.1
185.29916	1109.5
186.21613	540.2
187.12732	1165.9
188.15579	227.7
189.26627	98.4
190.30753	283.2
191.13023	984.0
192.24898	126.4
193.30994	247.7
194.16991	47.2
195.24828	126.9
196.25812	264.9
197.21515	207.0
198.30481	290.1
199.24246	484.3
200.25403	155.7
201.15578	3447.1
202.22488	234.4
203.11783	93.4
204.2486	101.0
205.23358	565.3
206.1794	91.6
207.12854	315.4
208.25076	176.5
209.24753	363.5
210.18364	116.7
211.26215	510.3
212.29277	281.1
213.25562	1446.5
214.19472	782.4
215.24139	840.5
216.2402	140.6
217.32167	249.8
218.49115	260.0
219.16507	2565.0
220.17308	593.4
221.09937	183.6
222.4142	232.5
223.41025	219.5
224.42723	218.4
225.23605	446.1
226.20776	869.4
227.27435	455.7
228.24869	653.3
229.25085	306.2
230.45056	579.9
231.38583	416.1
232.28845	1002.0
233.22479	703.8
234.35001	215.5
235.20679	299.2
236.30652	166.4
237.24893	681.1
238.14771	235.1
239.19958	300.9
240.29843	270.3
241.25784	263.5
242.25955	623.4
243.1998	294.2
244.04822	308.6
245.26242	417.0
246.24304	4461.4
247.33344	464.7
248.24319	890.5
249.25821	918.6
250.25934	390.6
251.52283	230.1
252.35587	251.5
253.41608	226.2
254.33261	236.1
255.39886	361.8
256.40948	247.8
257.38751	336.0
258.31409	398.0
259.21707	6426.8
260.28412	1719.9
261.44864	301.2
262.27859	159.4
263.36905	195.0
264.30426	335.2
265.33835	374.1
266.43881	264.2
267.36703	362.5
268.3468	432.7
269.53717	209.5
270.23935	363.6
271.22195	749.0
272.34906	1142.8
273.3754	705.0
274.34372	445.0
276.08432	2553.9
276.97574	599.1
278.44568	303.1
279.43753	419.8
280.30612	1314.0
281.35162	382.5
282.21039	626.7
283.22726	587.8
284.24008	247.9
285.46509	216.4
286.97772	361.2
288.11481	539.3
289.05753	626.5
290.04529	430.1
291.04187	379.9
292.263	334.5
293.22849	28.5
294.23383	358.9
295.3544	550.3
296.32959	726.4
297.29208	735.4
298.1994	803.1
299.28027	516.8
300.35773	760.1
301.33762	415.7
302.40353	285.7
304.17566	10909.5
305.26538	1509.1
306.43185	787.8
307.27252	277.4
308.26968	173.7
309.58734	538.3
310.32123	1726.0
311.33203	674.1
312.22818	689.3
313.33505	548.7
314.3002	613.1
315.35135	1010.7
317.2305	12836.2
318.28772	2147.5
319.55869	612.7
320.31586	727.3
321.32166	612.6
322.4071	539.5
323.52701	1247.1
324.42184	612.4
325.44385	663.6
326.48972	425.7
327.25037	1013.3
328.10342	971.6
329.27948	1287.9
330.22766	843.6
331.15045	638.1
332.85806	46487.5
333.91162	1266.0
335.42557	2208.2
336.22351	978.2
337.06238	662.9
337.97226	1179.7
339.12881	1428.9
340.03101	944.7
341.41016	967.0
342.46027	827.5
343.36401	549.1
344.11032	1287.4
345.06186	1412.8
346.50668	937.9
347.29434	6230.0
348.28986	2008.5
349.2435	1454.4
350.03894	838.7
351.06784	917.6
352.04651	1336.2
352.67221	382.1
353.36771	1078.6
354.55072	888.8
355.36862	3114.1
356.4371	2502.0
357.45679	1580.8
358.43677	1164.1
359.57999	815.0
360.40549	1055.9
361.41574	2488.4
362.41071	774.1
363.51508	555.4
364.50827	2033.8
365.48007	1766.2
366.34924	1275.1
367.53506	2474.5
368.36258	1186.3
369.56668	561.9
370.36563	1055.8
371.30557	1630.3
372.32047	1383.2
373.42685	1002.6
374.47897	2241.5
375.33365	12440.4
376.35034	2668.6
377.54208	1447.1
378.46307	2306.6
379.61688	2025.0
380.4957	1515.4
381.46973	1998.5
382.27322	2043.5
383.48724	2803.5
384.34235	1598.1
385.0863	508.9
385.86386	1927.1
387.06833	2263.1
388.01572	3863.7
389.1391	3102.9
390.25983	1269.4
391.47656	2786.4
392.36444	8586.4
393.35587	12112.9
394.55048	2542.8
395.61572	4539.6
396.60815	4949.0
397.67184	4156.5
398.89676	5948.9
400.62299	21767.9
401.53275	34923.2
402.43518	20407.2
403.71118	4775.9
404.43933	1719.2
405.13394	1202.4
405.75214	60.6
406.63611	127.0
408.01675	59.4
409.5376	236.6
410.18457	183.4
411.56509	109.8
412.20654	50.1
413.60681	176.4
414.3674	375.5
415.3721	445.7
416.28702	255.9
417.53799	436.4
418.56271	195.8
419.35666	184.2
420.22214	353.8
421.3985	768.4
422.29047	1242.0
423.34189	1474.9
424.46439	469.8
425.64941	616.8
426.49173	364.0
427.22974	170.8
428.2764	572.4
429.59354	669.1
430.67001	924.2
431.37744	415.0
432.33981	321.4
433.69147	669.9
434.57919	895.5
435.77328	498.3
437.0462	423.9
438.28723	467.6
439.33127	479.2
440.66388	758.5
441.35941	754.4
442.29266	557.6
443.51495	918.1
444.66458	387.7
445.6702	1055.4
446.32874	28831.2
447.302	5609.4
448.28867	1590.2
449.22055	597.3
450.22052	440.0
451.12839	639.3
452.05667	647.4
453.15295	572.8
454.31482	970.3
455.17758	345.3
455.8327	203.6
456.63626	525.9
457.61023	648.3
458.55652	1181.9
459.57443	625.0
460.41281	601.3
461.17389	435.4
461.79059	285.1
462.63397	830.5
463.38153	709.0
464.21625	478.4
465.31473	424.7
466.37683	451.3
467.36545	595.8
468.32367	660.1
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470.34167	550.7
471.97556	1372.0
473.08813	631.0
474.13559	754.0
475.33914	1256.1
476.31143	1465.1
477.22815	1053.6
478.12341	394.5
479.3269	2510.5
480.45071	729.0
481.31448	386.1
482.44611	202.8
483.40668	716.4
484.51181	587.1
485.59921	616.4
486.29306	2434.3
487.37222	1047.5
488.38104	705.7
489.3819	316.9
490.25845	697.7
491.54111	560.6
492.49548	997.2
493.50302	739.8
494.54483	396.4
495.56229	458.7
496.42957	573.5
497.65302	386.8
498.55865	614.1
499.43622	432.9
500.58429	516.2
501.66248	862.1
502.97641	923.5
504.32233	4267.4
505.37155	1560.0
506.71692	903.9
507.64154	584.8
508.61157	1269.9
509.57687	1424.1
510.58179	1026.3
511.5524	395.2
512.45453	224.4
513.56519	284.7
514.41217	550.0
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518.35175	7363.2
519.44019	634.5
520.39667	2507.1
521.34351	915.9
522.43481	741.0
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524.52417	818.6
525.65918	420.8
526.3819	232.6
527.6424	522.7
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530.4649	576.5
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536.58179	521.5
537.47015	497.6
538.21179	117.8
539.49036	290.5
540.48334	247.4
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542.53497	410.7
543.43665	1868.1
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545.57874	323.4
546.63489	616.1
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548.54901	799.5
549.41046	1354.9
550.5083	870.2
551.49011	646.5
552.52692	551.6
553.41302	209.2
554.48834	439.1
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556.53229	280.6
557.34277	526.9
558.36926	744.7
559.49872	1144.5
560.42279	589.1
561.47852	254.3
562.43787	743.0
563.59155	301.5
564.7121	487.5
565.49811	281.6
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567.383	123.2
568.45697	174.2
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570.50983	974.0
572.1604	2098.3
573.34393	881.8
574.47809	460.4
575.36945	2787.8
576.38635	1377.1
577.3974	2843.1
578.36194	1330.3
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580.48395	217.3
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586.3988	692.0
587.41095	106.7
588.42505	233.2
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592.45129	712.3
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594.40466	173.4
595.38922	1036.0
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598.62708	105.6
599.46625	54.4
600.56543	99.0
601.42596	320.8
602.5788	303.2
603.38635	209.0
604.39154	417.8
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606.48486	1502.7
607.43134	1147.5
608.35651	398.6
610.29333	2110.7
611.51953	1571.2
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613.43799	242.4
614.63025	86.9
615.42188	128.5
616.38391	186.9
617.44775	241.8
618.40717	5379.2
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620.43939	1451.6
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622.35577	120.5
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624.50732	91.6
625.45319	86.8
626.78748	47.7
627.71991	230.8
628.50055	325.6
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630.3631	259.4
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632.41125	474.8
633.48676	177.1
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637.48071	477.2
638.46838	74.3
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640.52557	129.4
641.45111	63.0
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644.58557	182.0
645.59314	304.5
646.37634	1476.1
647.49054	734.7
648.51385	175.5
649.5257	229.0
650.45361	153.8
651.41925	147.7
652.30164	123.5
653.48187	170.0
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655.50189	755.1
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657.44836	313.0
658.47638	115.3
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660.31787	86.9
661.48651	242.7
662.45691	581.3
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666.58649	319.3
667.39911	13.5
668.29272	183.8
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672.46539	713.6
673.37286	2512.7
674.44904	991.6
675.44135	635.1
676.40521	193.4
677.58417	103.2
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681.62201	72.6
682.46472	96.6
683.5462	108.0
684.63092	23.3
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686.6532	44.3
687.46985	30.1
688.48456	100.0
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698.54102	52.3
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707.44342	198.6
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711.41418	37.3
713.32312	102.4
714.79614	14.5
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716.55682	68.8
717.5589	58.5
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722.44159	6783.9
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726.43176	36.8
730.21478	46.2
731.57056	80.3
732.53448	144.1
733.38452	54.7
734.51056	82.1
735.51447	28.6
736.56757	62.3
737.85236	45.8
738.6333	60.8
739.55511	98.3
742.63824	9.5
743.52338	50.4
744.56055	44.0
745.51648	40.5
746.26721	39.5
747.50604	98.0
748.6217	142.0
749.51202	64.0
750.5719	191.2
751.46741	69.4
752.48621	112.9
753.37726	33.5
754.57983	24.0
758.61761	13.3
759.85559	24.5
760.55695	60.7
761.48755	103.8
764.19409	18.0
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767.57397	17.4
768.60675	26.8
771.76752	19.6
772.63623	13.6
775.47888	21.8
776.62177	124.5
779.14368	10.6
780.41156	63.2
783.59369	41.1
785.36823	17.3
792.56073	10.2
796.69708	144.6
798.50647	21.6
799.57959	93.6
800.63989	82.6
802.52539	12.1
804.49725	14.6
808.1806	49.1
812.85309	41.5
829.80273	36.8
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HEQ
PEPMASS=411.091492
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -24.219; buddy atomic difference: -8C, -24H, 6O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HEQ
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HEQ
SCANS=1309
ADDUCT=[M+H]+
EXACTMASS=410.084191699219
FORMULA=N/A
SPLASH=splash10-02mj-3920100000-c18797bd04707d23474c
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Orbitrap Exploris 120
IONIZATION=ESI
CHROMATOGRAPHY=LC
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52.08183	347.1
53.03864	439.2
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57.03357	1460.8
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93.06987	3201.8
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99.04403	5121.8
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100.04739	695.4
101.05966	4990.1
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103.14291	347.1
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353.19379	461.0
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387.87363	334.9
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393.22772	407.2
393.2431	618.6
393.26413	1091.7
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410.32361	492.7
411.12549	367.8
411.14349	739.2
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411.17963	560.0
411.19919	12804.3
411.21515	641.6
411.23602	8140.2
411.254	837.7
411.2713	3344.2
411.30643	1663.5
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HER
PEPMASS=411.093375
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -24.2171; sirius atomic difference: -8C, -19H, 1Br, 2N, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HER
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HER
SCANS=1310
ADDUCT=[M+H]+
EXACTMASS=410.08607549
FORMULA=N/A
SPLASH=splash10-03di-0677900000-ffeee8b36374ca3510ad
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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1944.65601	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HES
PEPMASS=411.094618
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -24.2159); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HES
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HES
SCANS=1311
ADDUCT=[M+H]+
EXACTMASS=410.08731797
FORMULA=N/A
SPLASH=splash10-03di-1326900000-8e46a1d77ec9477d0121
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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293.81647	39.0
313.13989	17.0
329.28854	19.0
335.19177	26.0
342.21484	17.0
347.2963	63.0
349.15179	29.0
351.08368	40.0
354.95465	32.0
357.26566	16.0
370.86301	20.0
375.28192	31.0
409.32974	24.0
410.17267	37.0
411.09332	188.0
411.25754	19.0
412.34976	23.0
413.08359	44.0
413.2045	24.0
413.30969	17.0
414.0925	30.0
419.08096	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HET
PEPMASS=411.199856
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -24.1106); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HET
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HET
SCANS=1312
ADDUCT=[M+H]+
EXACTMASS=410.192555559642
FORMULA=N/A
SPLASH=splash10-074j-2910000000-a16473bf6e09c2c41ee1
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive Plus
IONIZATION=ESI
CHROMATOGRAPHY=LC
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57.0336	2437.2
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67.05421	1797.7
69.0337	2263.1
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71.04931	1695.2
71.08567	6381.7
71.77849	3007.1
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79.05412	1706.4
81.06966	11793.5
83.04929	6029.4
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84.08905	1273.0
85.02856	2707.5
85.06501	6253.3
85.10074	3379.6
92.88499	1358.2
93.07035	7823.7
95.04887	5346.5
95.08565	29000.4
95.09107	2007.8
97.06467	27947.6
97.10123	13383.4
98.06848	1473.2
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99.04374	9320.5
99.08022	8935.6
101.05963	10559.0
105.06988	1824.1
107.08626	12476.3
108.08846	1521.0
109.06467	25560.7
109.10148	48393.3
110.10506	5004.5
111.04448	15834.6
111.07997	19776.0
111.11657	10942.1
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113.06006	22497.3
114.06245	2225.7
115.07544	12039.4
119.08543	6369.0
121.0645	2977.7
121.10105	17921.4
123.04283	8895.7
123.08016	54616.6
123.11646	30654.2
124.08372	5759.4
124.12044	2183.3
125.05944	11789.6
125.09636	16171.1
125.1325	6163.1
127.03915	2231.6
127.07582	7895.2
127.11251	3337.4
129.0912	2091.7
131.07098	1761.8
133.10094	6226.1
135.08009	8756.0
135.1172	12113.1
137.05968	9401.5
137.09605	20658.0
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139.03789	1772.0
139.07516	18422.5
139.11256	6533.1
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141.09103	3242.1
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143.10724	2367.8
145.10054	2462.4
147.11719	6520.2
149.09677	8601.2
149.13269	11171.3
150.13469	1502.9
151.076	8937.4
151.11122	6021.1
151.1481	14776.1
153.05537	9151.2
153.09128	11364.1
153.12724	2686.1
155.07025	5818.6
155.10689	8046.9
157.08604	2140.6
157.09911	1432.5
159.11656	5319.8
161.09746	5676.8
161.13237	3078.6
163.0741	3431.8
163.11163	9132.2
163.14917	7079.0
165.09145	8702.5
165.12767	5525.7
165.16389	1664.3
167.07057	8381.6
167.10745	6589.8
167.14229	2208.0
169.04797	1637.4
169.0854	17321.1
171.06494	1680.1
173.09671	2200.6
173.13127	2353.7
173.42764	1227.5
175.07468	1710.7
175.11203	5045.6
175.1494	2574.8
177.09122	5596.8
177.12698	3087.6
177.16277	3138.0
178.09454	1356.1
179.07005	6107.0
179.1068	13785.1
179.14281	2017.1
179.17918	1359.7
181.08687	8686.4
181.12386	1868.1
181.15854	1859.6
183.06285	1621.6
183.10278	3352.0
185.0808	2162.4
185.13335	2774.3
187.14687	2803.7
189.09227	5367.3
189.1268	3106.4
189.1638	1684.1
191.07066	2328.2
191.10574	5240.0
191.14333	5574.1
191.18092	1407.1
193.08546	6218.0
193.12364	8007.9
195.06242	1409.1
195.10063	10631.6
195.13995	2175.5
197.0804	2135.7
202.59909	1335.2
203.106	3086.8
203.14174	2229.3
203.18019	2797.7
205.08601	1946.9
205.12222	3265.6
205.15845	1974.3
205.19469	2067.2
207.06398	2436.3
207.10071	3072.1
207.13747	2461.9
209.0793	6541.9
209.11658	6157.7
211.09509	2842.2
217.15964	1971.6
217.19302	1817.1
219.13672	1737.0
221.11597	2031.8
221.1534	1708.9
223.09688	5695.5
223.13164	1853.0
225.0757	1908.9
229.12305	1829.7
233.15555	2096.8
235.13316	3370.9
237.1118	2012.3
239.08746	2395.9
247.13179	2083.1
249.14848	2317.2
251.12955	1971.5
263.13062	1514.8
265.10501	1760.3
265.14185	3887.2
267.08514	2180.2
267.12241	5504.2
274.5488	1686.8
289.17816	1373.6
305.17047	3045.3
309.16824	2012.4
315.12534	2447.9
315.15717	1809.8
319.19116	1711.0
323.14874	3656.5
323.18179	12524.6
327.07935	1879.5
329.28403	1871.9
335.85825	1640.4
347.25513	1941.1
347.2981	5445.8
349.20264	1923.3
351.14163	2271.4
351.17908	6177.6
353.12198	1801.4
393.18649	2382.8
410.2251	3069.8
411.15656	8897.5
411.19626	41264.2
411.23563	5422.3
412.20224	3133.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HEU
PEPMASS=411.199322
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -24.1112; sirius atomic difference: -5C, -12H, 3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HEU
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HEU
SCANS=1313
ADDUCT=[M+H]+
EXACTMASS=410.19202227025
FORMULA=N/A
SPLASH=splash10-074i-2910000000-e1b8a554badb6a525432
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive Plus
IONIZATION=ESI
CHROMATOGRAPHY=LC
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55.05467	5912.0
56.72758	1255.8
57.03354	2726.4
57.06992	8981.0
58.06575	1504.0
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59.06031	1836.8
61.59034	1287.6
65.89252	1242.3
66.64771	1130.3
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69.03363	5763.7
69.07007	25878.0
71.04923	5479.5
71.08559	8247.2
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71.77322	1817.8
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81.0696	14438.1
82.07307	1547.5
83.04921	6737.7
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85.02847	2653.7
85.06492	8679.2
85.10139	2809.9
87.0439	1592.4
89.22604	1227.2
93.07023	10289.5
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96.08901	2830.7
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101.05939	14661.8
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123.04258	10429.4
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124.0836	6295.9
124.12031	2094.8
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127.07594	13363.7
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141.05434	1697.6
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157.08588	3588.5
157.10081	1829.0
159.11639	8473.8
161.09535	8998.3
161.1322	9709.9
163.0759	5800.3
163.11147	7994.5
163.14891	9689.8
165.05305	2005.3
165.09108	17203.6
165.1275	7956.1
165.16373	1746.8
167.07013	10661.9
167.10727	9078.4
167.14417	2608.9
169.04781	2831.5
169.08525	26166.0
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171.11783	2407.5
171.13693	1527.3
173.09653	3402.8
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175.07449	2244.9
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177.12903	8170.4
177.16481	7267.1
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187.11026	3245.6
187.14911	5515.9
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189.1636	5314.9
191.07047	2983.1
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195.10083	10167.5
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199.09766	2215.9
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203.07011	1682.0
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205.12201	3112.5
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207.10049	3429.4
207.13725	3393.5
207.17401	2235.9
209.07933	12178.3
209.11636	5955.8
209.15364	1867.6
211.09488	2878.2
211.13269	2296.7
213.07506	2116.7
215.10719	2198.5
217.08658	2296.9
217.12299	2165.3
217.15941	1999.6
219.10265	1619.2
219.13956	2633.3
219.17648	1820.4
221.11574	8679.7
221.15317	6240.6
221.1906	2057.3
223.09348	7987.2
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225.07225	1929.3
225.11069	2721.9
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231.13919	6451.0
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235.09531	2042.5
235.13292	5332.7
237.11156	5970.9
237.14618	2726.4
239.09073	2749.5
239.1293	1779.9
245.1174	1871.2
247.13522	1997.0
249.11093	3239.3
249.14822	3526.4
251.12552	2795.9
261.1499	2096.4
265.10474	3548.7
265.14157	2776.9
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271.17154	1607.8
279.12216	1837.9
281.13647	2768.1
287.16431	2983.4
287.19662	2457.6
289.1452	2106.3
291.12311	3049.1
291.1561	4606.0
295.15479	2760.9
299.12839	1992.9
305.13983	1996.9
305.17523	5236.2
323.11533	1830.2
323.14841	5414.3
323.18146	17269.3
324.1922	1914.8
327.07901	2017.0
329.21002	2491.8
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331.15607	1862.2
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333.24054	2113.4
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337.12823	3030.4
347.18112	1930.6
347.25476	2179.2
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349.20227	2662.9
349.30753	1800.8
351.14127	3012.0
351.17871	2539.6
353.15936	5238.3
375.18073	2106.9
375.29102	3270.3
393.1861	3238.4
410.2168	2826.4
411.15613	15824.4
411.19586	72682.3
412.19894	10447.7
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HEV
PEPMASS=411.221191
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -24.0893; sirius atomic difference: -7C, -12H, 4N, 1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HEV
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HEV
SCANS=1314
ADDUCT=[M+H]+
EXACTMASS=410.21389140625
FORMULA=N/A
SPLASH=splash10-0udi-0129521000-3a732d88e6577d77c7ad
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
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131.1546	9.8
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141.03827	90.8
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148.7664	35.0
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153.03397	23.4
154.08411	23.6
155.11845	244.7
156.20978	45.6
157.1342	29.8
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160.24809	15.6
161.12	26.0
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174.09256	33.4
175.07147	156.6
176.15878	31.1
177.29814	3.3
178.16397	20.4
179.37112	33.1
180.22427	57.1
181.18068	7.2
182.15266	16.4
183.08905	185.5
184.17807	12.4
185.09474	58.2
186.45369	39.6
187.17633	60.0
188.10489	40.4
189.1277	10.1
190.09564	6.7
191.17133	11.7
192.19356	12.1
193.2681	43.8
194.05255	50.6
196.07849	27.7
197.10252	39.2
198.05719	9.2
199.16653	63.8
200.37537	23.5
201.08525	75.4
202.21603	39.0
203.12254	42.6
204.18503	36.9
205.17416	60.5
206.0407	2.6
207.07278	76.4
208.20029	19.2
209.22069	37.5
210.17775	49.4
211.07431	272.0
212.22672	36.9
213.18843	113.4
214.12473	73.0
215.07285	92.7
215.97607	36.2
217.13293	24.1
219.14825	102.3
220.10089	14.8
221.08736	38.6
222.24481	44.6
223.1443	59.8
224.10928	53.6
225.16574	68.7
226.26143	106.1
227.1102	24.7
228.13058	66.8
229.21124	40.6
230.14111	41.1
230.8822	14.2
232.40417	33.9
233.1759	35.5
234.19009	8.3
235.51834	110.7
236.31085	7.9
237.20792	54.2
238.15887	12.5
239.13071	71.8
240.14697	79.4
241.10461	634.7
242.06058	106.7
243.19977	46.2
244.16263	93.8
245.48004	40.3
246.27863	19.5
247.23132	85.0
248.74277	66.4
249.42639	1.9
250.21609	43.6
251.28909	110.7
252.16428	76.0
253.2912	48.9
254.20761	208.2
255.30145	166.0
256.3175	25.5
257.18945	31.1
258.42966	27.7
259.16217	21.2
260.20471	92.5
261.23123	117.0
262.14212	140.4
263.12619	143.0
264.20901	73.2
265.24692	95.2
266.05383	57.8
267.2099	86.7
268.16226	72.1
269.26126	54.7
270.21451	57.4
271.24628	51.7
272.18655	97.3
273.12732	55.7
274.2291	66.1
275.24408	80.1
276.20911	48.9
277.27795	66.7
278.20267	27.8
279.18369	19.1
280.0994	32.1
281.07355	43.3
282.28589	85.3
283.04922	79.9
283.97775	182.9
285.00519	67.6
285.81635	37.2
287.47546	64.4
288.26959	95.3
289.24158	116.8
290.50989	74.4
291.35608	32.6
292.49582	38.6
293.41623	66.8
294.29553	105.3
295.18832	99.6
296.15836	32.5
297.2341	124.8
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300.19083	484.5
301.1785	185.7
302.18872	102.5
303.07855	68.3
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304.87863	335.3
305.99542	126.7
307.36917	64.0
308.19254	70.2
308.9483	118.0
310.21164	64.5
311.1756	126.3
313.05365	402.1
314.19113	111.1
314.94177	103.3
315.65634	46.4
316.3107	59.3
317.43539	82.5
318.30249	109.2
319.34964	140.4
320.12961	124.7
321.035	177.1
322.16727	392.0
323.18597	117.3
324.25793	219.7
325.32141	229.0
326.27621	1464.0
327.24243	168.8
328.5773	392.3
329.28271	242.5
330.39191	67.0
331.38586	192.9
332.3754	90.2
333.4552	184.5
334.12164	75.7
335.1774	177.2
336.17819	101.3
337.24039	159.0
338.40732	274.4
339.47281	148.7
340.21634	159.4
341.24081	95.2
342.27243	99.7
343.03131	29.9
343.86469	16.9
344.93649	44.4
346.28595	166.1
347.29898	270.3
348.19675	206.0
349.45172	397.1
350.53253	203.2
351.30548	258.9
352.17453	219.4
353.17313	158.4
354.24377	351.5
355.12775	217.8
355.86014	156.8
356.59689	54.9
357.28262	138.3
358.50305	150.4
359.62177	92.7
360.32654	94.6
361.26715	130.3
362.38632	214.9
363.4982	100.1
364.96414	607.2
366.15961	1104.9
367.11462	415.6
368.04877	464.9
368.70349	210.6
369.40192	443.6
370.31693	104.5
371.17444	148.7
372.45563	9.8
373.10474	121.0
374.95566	594.2
376.03119	705.9
377.09604	417.0
377.82114	63.7
379.01083	271.8
379.93808	186.0
380.89764	223.2
382.10187	373.9
383.04987	508.2
384.08325	556.2
385.32935	210.7
386.32031	167.5
387.44098	387.9
388.48169	441.3
389.54861	793.6
390.4353	613.3
391.46048	461.9
393.0563	2106.1
394.08051	2286.6
395.10275	617.0
395.89368	422.5
396.97595	486.3
397.73514	315.0
398.36322	128.1
399.48444	882.0
400.453	516.5
401.56943	1615.1
402.45868	4666.3
403.37729	5088.4
404.77951	751.4
405.61194	472.6
406.49496	81.1
408.65286	21.1
411.03778	111.2
411.91937	51.5
412.75989	48.3
413.73056	14.4
415.3353	20.4
417.25156	4.9
418.26611	6.2
419.06268	19.5
419.68832	53.5
420.3847	35.9
421.52982	104.5
422.52524	16.9
423.28421	39.5
424.6015	65.4
426.09866	12.7
427.00385	99.9
428.03491	24.3
429.078	55.6
429.89343	43.0
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433.22232	100.3
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435.43655	51.1
437.10184	54.2
438.26657	105.9
439.41257	31.3
440.73398	80.3
442.06882	82.0
443.05682	73.9
444.43719	245.5
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452.16321	44.9
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463.49371	59.3
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468.63055	176.3
469.33401	965.3
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471.64893	163.1
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474.34772	24.7
475.41611	68.6
476.38138	49.1
477.39658	122.4
478.30038	16.7
479.61865	52.1
480.36731	39.0
481.332	62.6
482.54669	65.1
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484.63712	67.4
485.41635	58.8
486.76535	107.3
487.57379	47.1
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490.13046	56.3
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496.45065	62.9
497.71332	71.5
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511.41653	52.9
512.37256	27.2
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517.15143	72.3
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520.40283	159.4
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522.35809	372.5
523.43988	195.4
524.35657	135.6
525.05347	102.1
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527.25763	4.8
528.27954	18.0
529.35553	62.9
530.46686	2.8
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532.53796	27.7
533.43665	16.6
534.33356	49.4
535.20782	159.0
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537.3772	42.3
538.64038	71.0
539.3761	57.5
540.22882	46.3
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544.435	67.1
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547.14294	44.4
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550.57678	89.2
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559.49536	50.8
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562.34021	12.8
563.48547	97.8
564.59399	151.9
565.45288	80.8
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567.66412	78.0
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570.49902	41.8
571.37122	15.0
572.50287	34.2
573.77478	66.1
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575.49646	29.2
577.4563	38.9
578.38776	14.5
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585.25934	22.4
586.72516	5.6
587.42297	9.9
589.41901	29.4
590.53821	53.9
591.38934	19.1
592.34302	41.2
593.57568	56.5
594.51166	40.7
595.42096	13.9
596.40491	38.0
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600.30957	4.8
601.46753	122.4
602.33655	28.5
603.5025	15.5
604.42584	11.8
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608.45746	40.5
609.37915	121.2
610.47064	94.7
611.48993	36.9
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614.50006	24.6
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617.61005	16.7
618.41394	13.3
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620.39465	127.9
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622.53601	12.4
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627.09265	11.7
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641.41718	13.9
642.48932	2.2
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644.39087	19.6
646.38336	42.2
647.34515	60.1
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650.39319	239.5
651.41931	799.3
652.42273	292.6
653.54413	38.1
654.49268	17.8
656.38428	1943.0
657.41876	606.4
658.45105	118.3
659.16925	31.3
660.19806	17.1
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665.61877	8.5
666.4765	68.9
667.35638	28.4
668.52332	37.6
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674.42432	90.8
675.48462	28.6
676.44098	148.1
677.4599	119.8
678.26007	1.2
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680.53809	10.5
681.46265	4.7
684.63757	3.0
687.24567	11.7
689.67023	18.3
690.59277	23.7
691.48309	25.6
692.38031	45.3
693.4845	33.1
694.47626	50.1
695.4967	6.8
696.42963	18.8
697.40216	5.7
699.6554	4.4
700.50305	22.3
701.16467	13.3
704.44196	11.9
705.41919	16.1
706.45551	4.5
707.5592	74.1
708.54889	67.9
709.9472	48.0
710.62225	4.9
712.83148	35.3
715.24133	7.4
716.42932	31.3
717.46429	3.9
719.5307	10.9
720.41949	11.0
721.45795	22.9
722.48932	20.6
723.42505	27.7
724.42017	57.0
725.23444	7.3
730.48303	47.4
731.48199	7.5
734.25073	5.1
735.58105	144.0
736.53943	61.7
737.52032	120.9
738.50934	31.4
739.52777	31.1
740.40228	17.4
743.67566	15.6
744.54572	27.7
748.37708	53.9
749.31763	5.8
751.34637	9.2
753.01868	6.7
754.6604	7.4
757.15253	2.9
760.50916	3.6
762.38739	22.6
764.17419	15.1
767.6687	14.2
780.53735	2.6
781.48792	6.6
783.48865	5.5
784.19495	15.7
789.33447	3.0
794.70691	7.8
798.59412	22.4
800.22656	16.6
801.34198	39.5
802.52496	3.8
816.57739	14.6
826.76642	4.7
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HEW
PEPMASS=411.233004
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -24.0775; sirius atomic difference: -8C, -12H, 6N); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HEW
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HEW
SCANS=1315
ADDUCT=[M+H]+
EXACTMASS=410.22570383
FORMULA=N/A
SPLASH=splash10-03di-1697800000-d1027552b14cd77c203c
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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1002.97583	20.0
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1044.19141	20.0
1049.10547	20.0
1059.34351	20.0
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1115.01367	20.0
1128.78491	20.0
1146.23901	20.0
1152.10925	20.0
1205.82349	28.0
1239.86133	20.0
1262.59753	20.0
1263.53015	20.0
1282.41284	20.0
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1319.52185	20.0
1341.34216	20.0
1367.11731	20.0
1397.28906	20.0
1424.3739	20.0
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1470.58875	20.0
1531.4209	20.0
1612.56604	20.0
1664.43982	112.0
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1671.19519	20.0
1674.21997	20.0
1688.58435	20.0
1689.1073	20.0
1707.84607	20.0
1726.25037	20.0
1727.88635	20.0
1736.95593	20.0
1749.73962	20.0
1775.26355	20.0
1783.12976	20.0
1804.28967	20.0
1854.3479	20.0
1862.87622	20.0
1943.9115	20.0
1988.89124	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HEX
PEPMASS=411.235241
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -24.0753; buddy atomic difference: -8C, -12H, 6N); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HEX
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HEX
SCANS=1316
ADDUCT=[M+H]+
EXACTMASS=410.22794111
FORMULA=N/A
SPLASH=splash10-03di-0686900000-f5c5a8272cc404bbd3d8
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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135.26183	84.0
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142.12335	144.0
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143.11098	236.0
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155.10655	216.0
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165.09019	208.0
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185.11143	164.0
186.24646	20.0
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191.14545	172.0
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1691.02466	20.0
1956.81006	164.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HEY
PEPMASS=411.273541
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -24.037; sirius atomic difference: -3C, -4H, 1O; buddy atomic difference: -3C, -4H, 1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HEY
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HEY
SCANS=1317
ADDUCT=[M+H]+
EXACTMASS=410.266241052585
FORMULA=N/A
SPLASH=splash10-00dj-4900000000-2491d2c4c0d00c821caa
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
51.29293	821.6
55.05481	1689.9
57.07038	1587.0
57.55315	906.0
59.04971	1641.7
59.7283	896.1
60.65923	913.4
60.83353	855.5
67.0547	1439.1
69.07025	5421.9
71.08582	980.7
79.85442	946.9
80.74994	1019.3
80.94807	2696.1
81.07018	2424.2
83.08569	6781.6
85.02861	2001.8
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90.97692	1299.9
93.07009	1836.5
95.08569	9566.0
97.02617	1297.2
97.06498	6645.2
97.10132	2784.1
99.04424	7458.3
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101.05996	1981.7
107.08574	4329.7
108.28864	1126.5
109.06497	2309.7
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110.10474	1229.3
111.08065	3694.9
111.11696	2175.0
113.05988	2657.6
119.08585	2113.1
121.10164	6905.3
122.10476	1146.5
123.04149	1392.2
123.08071	20458.8
123.117	7981.7
124.08435	2077.6
125.09647	3896.1
125.1049	1173.8
128.80602	1144.0
133.10162	2452.4
135.08051	1390.7
135.11726	2002.0
137.09653	3050.6
137.13292	1737.7
141.0914	1723.3
145.06114	3665.7
145.10168	1489.2
147.11719	2062.5
149.1328	3660.8
151.07544	1556.3
151.11246	1423.3
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161.13246	2285.7
163.14839	2099.4
164.95433	1204.2
173.13307	1671.9
175.14827	1971.9
177.12776	1491.6
191.17998	1207.4
195.13913	1202.1
216.14536	1140.2
279.13239	1326.4
281.13602	7704.6
300.58081	1252.8
329.28391	1763.9
347.29376	1597.9
367.48642	1215.7
370.65353	1173.8
377.26749	1475.9
393.30133	2326.2
405.82489	1158.6
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HEZ
PEPMASS=411.273914
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=31.6667
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -24.0366; sirius atomic difference: -3C, -4H, 1O; buddy atomic difference: -3C, -4H, 1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HEZ
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HEZ
SCANS=1318
ADDUCT=[M+H]+
EXACTMASS=410.266613697408
FORMULA=N/A
SPLASH=splash10-00dj-4901000000-e0ddf437cb742ec6011e
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive HF
IONIZATION=ESI
CHROMATOGRAPHY=LC
55.05426	3691.2
57.03373	1937.6
57.06981	3553.4
59.04914	2693.1
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85.02814	2174.9
85.06445	3790.2
91.05357	1975.2
93.06963	6566.8
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95.04913	1954.5
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97.06468	19611.5
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107.08534	7459.9
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111.11661	1920.7
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124.08284	1598.5
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127.02612	1590.6
127.07578	1912.2
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131.08557	1572.0
133.10069	4332.2
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135.11649	5993.0
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137.09578	10097.4
137.13213	2934.6
139.07472	4290.3
139.11118	4545.0
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145.1017	2296.7
147.11621	3295.5
149.09584	2678.3
149.13191	3959.1
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153.09006	2019.7
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157.08556	4168.6
159.11638	4159.1
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163.11159	4572.7
163.14787	1747.5
165.09044	3324.0
169.08543	2779.9
175.11116	2104.3
175.14728	1561.4
177.1277	2312.0
179.06563	1528.4
179.10559	4169.3
179.14188	2465.1
181.12169	6679.9
191.17885	2092.0
195.13867	1797.0
197.11922	1743.4
197.15172	1957.9
201.16142	1724.4
209.07782	2573.8
215.12666	1651.4
216.37289	1787.6
216.39354	3622.1
251.12517	1560.0
253.83672	1577.5
255.15749	1746.4
267.12195	1609.8
300.99734	1938.9
329.28156	2186.1
335.2193	2992.7
347.29349	6769.7
351.25098	1741.2
353.23199	5899.5
357.27911	2541.8
365.22906	3537.1
365.30341	3908.4
375.29211	8477.8
393.30585	8881.5
411.18924	8911.8
411.24493	17483.4
411.31094	4646.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HF0
PEPMASS=411.304955
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -24.0055; sirius atomic difference: -2C); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HF0
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HF0
SCANS=1319
ADDUCT=[M+H]+
EXACTMASS=410.297654675918
FORMULA=N/A
SPLASH=splash10-03dj-0039600000-4b595dfd4c46ffc0f961
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=SCIEX
INSTRUMENT_MODEL=TripleTOF 5600
IONIZATION=ESI
CHROMATOGRAPHY=LC
55.02458	3.8
57.03756	57.5
57.04353	19.2
58.04272	7.7
69.03658	14.8
70.04198	318.5
70.07507	26.3
71.04958	828.1
71.07222	35.6
71.08692	4.3
71.68047	13.0
72.05599	248.2
72.06956	13.1
72.08062	21.6
79.0551	27.1
82.0784	9.2
83.05033	23.1
84.05846	48.7
85.06438	28.1
96.05821	68.5
97.06396	536.0
97.08199	57.7
97.76454	8.0
98.07053	893.9
98.10291	67.6
98.63787	20.2
99.07799	98.4
105.07495	15.6
107.04655	15.8
107.08305	10.5
109.06601	15.9
109.10024	34.5
111.07769	29.4
112.08682	64.5
121.06964	50.3
123.08222	39.4
124.08717	214.2
125.09357	252.0
126.10027	65.6
127.1151	11.5
128.11916	28.7
133.06523	11.7
134.07616	11.8
135.0773	23.6
135.12119	17.7
137.09998	47.6
138.07018	23.9
139.11201	113.7
140.11414	81.2
140.44423	12.0
142.76855	18.2
144.09015	9.1
145.10034	21.4
146.07631	6.1
147.0829	30.8
147.11743	12.3
148.08757	61.8
148.11847	30.9
149.08672	12.4
149.09663	12.4
150.10338	65.3
151.11082	68.7
151.39354	12.5
152.11427	65.6
153.12518	116.1
161.09668	61.2
162.10367	51.7
162.13254	6.5
162.14511	19.4
163.10976	106.8
163.14998	32.4
164.11874	110.6
164.15344	45.5
165.12799	163.0
165.16098	19.6
166.13202	45.8
167.14673	52.5
169.10287	95.8
170.10724	19.9
171.08017	6.6
175.10603	6.7
177.12653	81.1
177.16374	67.6
177.22102	27.0
177.7802	6.8
178.13412	67.8
179.14595	156.3
180.14674	119.0
181.11961	6.8
181.15901	75.2
182.16081	48.0
183.10916	6.9
187.14827	27.8
189.12383	45.4
189.16396	122.2
190.13913	87.5
190.17009	42.0
191.14137	77.2
191.18153	38.6
191.43553	7.0
192.14485	52.5
192.15623	181.7
193.1183	10.7
193.15805	695.3
194.16582	438.3
194.19084	54.1
195.13174	58.3
195.17534	607.2
195.57608	32.3
196.18082	761.6
196.20528	50.5
196.47018	14.2
197.14798	21.5
197.18707	196.1
197.64954	21.4
199.15085	21.5
200.16054	79.0
200.95172	21.6
201.12576	21.6
201.38293	14.4
202.13742	36.1
202.17076	68.5
203.14517	148.2
203.16805	7.2
203.17659	57.9
204.14944	149.5
204.18449	7.3
205.16028	632.9
205.18814	42.1
205.2025	29.7
206.16533	869.2
206.20132	91.6
206.55186	44.2
207.11166	33.2
207.17276	846.8
207.20883	329.7
208.12437	44.9
208.1813	797.9
208.48529	22.0
208.52037	14.7
209.18523	219.8
210.14313	51.5
211.16386	51.7
212.12543	37.0
212.54378	22.2
213.12148	77.9
214.16142	7.4
215.14423	225.9
215.15793	33.5
216.14806	93.6
216.18181	22.4
217.158	176.1
218.16304	648.2
219.17145	286.0
219.21303	15.0
219.55573	15.1
219.99181	7.5
220.17685	441.1
220.19739	31.0
221.18431	615.4
221.31206	7.6
222.04935	7.6
222.15721	34.1
222.19679	164.1
223.00912	22.8
223.16724	344.4
223.20406	166.4
223.30829	7.6
224.173	200.5
224.21132	30.4
225.15999	38.1
225.18089	99.1
225.21715	15.2
226.12953	22.9
226.16241	15.3
226.17303	7.6
227.13625	23.0
227.18091	23.0
229.15646	69.2
229.17119	7.7
229.18988	115.3
230.16405	76.8
230.17836	23.1
230.19334	23.1
230.20749	46.2
230.95377	23.4
231.06114	23.4
231.1734	592.5
231.20793	61.9
232.18024	623.4
232.22926	23.5
232.27963	15.7
233.15791	156.6
233.18974	918.4
233.22327	67.9
233.23193	11.9
233.97926	15.5
234.15691	23.9
234.19702	1425.6
234.22589	166.3
235.08211	23.8
235.17088	129.5
235.18204	11.9
235.20381	776.5
235.24994	31.8
236.12598	7.9
236.16672	19.7
236.20816	74.2
237.1523	15.6
237.17122	176.0
237.19344	7.8
237.93312	7.8
238.16956	50.9
239.08354	7.9
239.17941	23.6
239.18979	129.6
239.62483	7.9
241.15082	27.6
241.16669	51.3
241.19142	35.5
241.94426	15.8
242.16742	94.8
243.17564	63.4
243.20221	23.8
243.4718	15.8
244.18135	213.3
245.18755	293.1
245.21024	11.9
245.92033	8.0
246.19409	194.9
246.23068	71.7
247.16922	95.8
247.20251	183.7
248.1765	179.5
249.18404	349.1
249.22006	16.0
250.19182	947.3
250.22163	12.7
251.19785	830.7
251.23639	8.1
251.42628	38.6
252.20731	3381.5
252.41737	16.1
253.16393	57.5
253.2137	3068.3
253.49385	33.2
253.52016	8.5
253.59662	24.3
253.69716	50.6
253.94946	24.3
254.17397	36.4
254.21461	185.8
254.22881	16.2
254.69193	24.3
255.11876	16.2
255.13567	8.1
255.21133	129.8
256.18262	65.0
256.21625	154.5
257.15424	40.7
257.18951	73.3
257.19971	57.0
258.19632	85.7
258.66772	8.2
259.17206	167.6
259.20465	142.8
260.16516	24.6
260.17654	16.4
260.20923	118.8
260.4975	24.6
261.17969	213.0
261.21753	41.0
261.35437	8.2
262.19043	143.5
262.21301	37.0
262.22763	238.2
263.19647	234.4
263.23679	32.8
264.20331	24.8
264.23373	24.8
264.24341	8.3
264.72473	8.3
265.2518	62.0
268.21796	83.8
268.23056	25.0
269.13525	16.7
269.19098	398.0
269.21088	133.3
270.19736	341.1
270.22345	12.6
271.07364	33.4
271.2063	565.7
271.24124	38.7
272.21252	1213.9
272.25491	65.3
273.22025	407.2
273.55539	63.0
274.22708	197.4
274.25351	25.2
275.18002	25.3
275.23099	92.7
275.24249	67.4
276.20084	59.1
277.18997	8.5
277.20795	38.1
278.21149	33.9
280.17804	25.5
281.20807	34.1
282.19281	59.7
282.23575	17.1
283.20358	85.5
283.23566	8.5
284.19687	8.6
284.21332	72.8
285.21524	102.9
285.25424	30.0
286.18509	8.6
286.2243	111.7
286.26404	417.4
287.20099	812.3
287.2312	155.5
287.28116	51.7
287.30087	53.2
288.20599	1021.7
288.24045	167.2
288.75897	89.3
289.21677	2723.3
289.24707	200.4
289.30365	89.3
289.32373	17.3
289.3616	25.9
290.2233	12936.3
290.27048	67.1
290.29977	23.8
290.50253	14.2
290.63788	17.3
291.14267	83.8
291.22961	9222.6
291.26721	124.2
292.0321	66.3
292.18289	26.5
292.23724	1117.6
292.26324	22.6
292.27487	50.7
292.46985	26.1
292.48807	17.9
292.51089	26.1
292.58447	17.4
292.61826	34.8
292.95865	34.8
293.04919	26.1
293.22711	21.7
293.24475	156.3
293.27747	17.4
293.83463	26.1
293.89026	26.1
294.19791	82.8
294.22653	8.7
294.2471	52.3
294.2713	17.4
295.20413	30.5
295.22321	17.5
295.2341	26.2
295.25284	26.2
295.56995	34.9
296.21512	43.7
296.24252	100.5
296.9808	17.5
297.1832	113.8
297.21912	43.8
297.2471	26.3
297.69116	43.8
298.18552	17.5
298.22668	214.0
298.25739	26.3
299.20145	39.5
299.23642	175.7
299.26749	79.1
300.20486	8.8
300.24661	263.5
300.2684	26.4
300.29407	17.6
301.24887	303.6
301.46259	8.8
302.21753	26.5
302.25876	456.2
303.23029	168.0
303.2666	287.0
304.27289	119.6
305.2442	26.6
305.28406	115.4
307.26379	26.7
308.20963	40.1
308.21786	26.7
308.2417	44.6
308.26245	71.3
309.21585	134.0
309.23917	17.9
309.83115	26.8
310.23141	277.1
310.25327	8.9
310.26712	26.8
311.23346	384.3
311.27225	45.1
311.29047	110.0
312.23874	788.6
312.26901	146.8
313.24686	851.2
314.21466	27.0
314.23969	9.0
314.25372	161.8
314.26761	26.9
315.22818	27.1
315.2655	319.1
315.29019	18.0
316.23679	31.6
316.27505	432.0
317.24255	180.9
317.28201	252.9
318.22366	9.1
318.25656	186.1
318.28705	396.2
319.21561	41.2
319.25916	434.8
319.29428	784.3
320.22626	36.6
320.27176	36.4
320.30389	131.8
321.21106	96.1
321.23444	45.5
321.2572	45.5
321.27814	63.7
321.30783	240.0
322.23273	27.4
323.23767	54.8
324.23273	18.3
325.22739	18.3
325.25348	471.5
326.2558	1899.2
326.29254	38.0
327.19925	19.7
327.22388	56.1
327.26639	1790.9
328.23627	123.6
328.27341	8058.2
328.67761	22.0
329.0863	27.6
329.19766	36.9
329.27896	4253.0
330.22629	9.7
330.24997	146.9
330.28745	5017.4
330.32898	37.6
330.88925	37.0
331.25595	221.9
331.29321	2708.1
332.27667	102.6
332.3017	64.8
332.34467	27.8
332.6778	37.1
333.27362	64.9
333.64346	18.6
333.9502	37.1
334.27948	130.0
334.84152	27.9
335.24826	9.3
335.26117	18.6
335.27719	18.6
335.289	102.3
336.23984	329.8
336.28104	9.3
336.30737	83.8
337.2475	42.0
337.26465	127.0
337.30392	441.5
338.23141	18.7
338.25854	340.9
338.28091	18.7
338.3046	28.0
339.26108	93.5
339.30566	18.7
339.33035	9.4
340.23438	60.9
340.24792	42.2
341.23373	75.1
341.24765	192.3
342.24551	80.4
342.26114	103.4
343.26147	437.3
343.2767	108.6
344.23245	102.5
344.26685	4114.2
345.18524	202.9
345.20172	128.4
345.2749	4384.3
346.19025	256.1
346.21249	234.3
346.28384	17924.5
346.5817	144.5
347.19315	104.1
347.24701	24.6
347.28973	35277.7
347.61044	120.5
347.87	104.7
348.19165	37.9
348.20557	123.2
348.2345	87.7
348.29837	9597.8
348.57413	9.5
348.87424	11.1
348.96185	40.3
349.30563	23578.1
349.36777	41.9
349.45776	36.4
349.67896	11.9
349.83194	57.0
350.03842	57.3
350.19632	43.6
350.30923	1124.1
350.35962	28.5
350.57751	71.3
350.59204	9.5
350.66339	28.5
350.83511	9.5
351.15228	28.6
351.19855	38.1
351.28845	57.1
351.32416	28.6
351.39328	48.9
351.47623	19.0
351.54236	28.6
352.27414	28.6
352.94968	76.3
353.46405	28.6
353.67892	9.6
353.96628	19.2
354.25336	792.4
354.38834	49.8
354.39963	19.1
354.80173	57.5
354.90976	19.1
355.24814	43.1
355.25967	138.5
355.29047	19.1
356.13202	60.2
356.22128	72.6
356.26886	2568.9
356.38574	39.4
356.40915	55.9
356.76282	14.4
357.27441	4925.1
357.31354	18.0
357.95816	28.8
358.27594	343.1
358.87427	28.9
359.24921	105.9
359.27328	19.3
360.45822	9.6
361.10803	38.6
361.77457	29.0
362.10873	38.7
363.28717	38.7
364.1312	14.7
364.28552	24.2
365.29944	857.5
366.2923	63.3
366.31732	63.5
367.3125	518.6
367.34558	14.7
367.62369	9.7
370.26035	29.3
371.23633	29.4
371.25732	29.4
372.26038	112.7
372.27127	114.1
373.27121	740.0
374.09933	39.3
374.27393	228.0
374.28925	30.2
375.25507	25.1
375.28528	3374.1
376.284	254.5
389.27036	10.0
390.24939	40.1
390.27341	105.4
391.28473	342.6
392.04349	40.2
392.28943	318.7
393.29648	3718.4
394.29684	223.8
394.32034	107.9
408.69498	42.8
409.29236	3290.5
409.34155	18.0
409.36246	83.8
409.96823	95.3
409.99832	1325.3
410.03412	187.4
410.06439	15.6
410.13651	20.6
410.29977	371.5
410.56088	30.9
410.84393	10.3
410.95691	20.6
411.00983	77.2
411.02759	87.0
411.06674	41.2
411.10992	30.9
411.1665	301.9
411.20398	55.5
411.30554	82265.2
411.68134	261.2
411.71774	66.6
411.77814	41.2
411.81821	20.6
411.8356	132.7
411.94449	72.2
411.9722	67.0
412.00146	20.6
412.03519	30.9
412.11102	159.8
412.16861	92.8
412.19421	38.5
412.21198	10.3
412.27069	18.5
412.31244	17630.7
412.40646	12.6
412.4295	48.9
412.60593	41.3
412.62845	40.0
412.65576	12.5
412.71194	72.2
412.73776	92.9
412.80368	20.6
412.8309	10.3
412.91833	92.9
412.95703	103.2
413.04163	20.6
413.09467	31.0
413.14627	31.0
413.18356	10.3
413.21655	20.6
413.32111	31.0
413.34418	31.0
413.40521	31.0
413.43762	92.9
413.48123	10.3
413.49335	31.0
413.52713	41.3
413.60953	20.7
413.67264	51.6
413.72287	31.0
413.73865	10.3
413.79553	51.7
413.8233	31.0
413.87314	62.0
413.89075	62.0
413.95535	31.0
414.0264	20.7
414.05151	62.0
414.18759	41.3
414.27115	31.0
414.31564	20.7
414.35156	31.0
414.3616	51.7
414.40381	15.5
414.42334	31.0
414.46069	118.9
414.63733	51.7
414.82697	41.4
414.83847	51.7
414.91748	82.8
414.96204	20.7
414.99222	10.3
415.03101	72.4
415.0806	134.5
415.28683	20.7
415.44147	20.7
415.49243	10.4
415.52838	41.4
415.65952	51.8
415.70239	10.4
415.78436	41.4
415.8721	31.1
416.04474	31.1
416.06345	20.7
416.16132	77.7
416.27499	31.1
416.38437	10.4
416.44196	10.4
416.49893	41.5
416.56186	98.5
416.75296	10.4
416.84225	31.1
416.92233	15.6
416.94305	31.1
417.20956	77.8
417.24271	10.4
417.35223	31.1
417.38538	20.8
417.48337	72.6
417.59579	83.0
417.69287	46.7
417.86542	31.1
417.9505	41.5
417.98642	31.2
418.03415	41.5
418.13654	10.4
418.21216	26.0
418.34283	145.4
418.45972	31.2
418.5564	52.0
418.58093	31.2
418.62775	41.6
418.66321	20.8
418.71228	52.0
418.97214	41.6
419.10065	83.2
419.17862	31.2
419.3457	46.8
419.53687	83.2
419.75308	15.6
419.84674	41.6
419.8765	41.6
419.92969	62.4
420.00223	10.4
420.09189	10.4
420.35794	31.2
420.78662	20.8
420.8024	208.4
420.90915	41.7
421.21313	41.7
421.40134	41.7
421.82285	31.3
421.89874	15.6
422.45184	83.5
423.31058	31.3
425.25034	41.9
427.10703	10.5
427.30823	10.5
427.38553	21.0
732.31866	41.2
834.29382	44.0
925.55328	15.5
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HF1
PEPMASS=411.311707
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -23.9988; sirius atomic difference: -2C); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HF1
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HF1
SCANS=1320
ADDUCT=[M+H]+
EXACTMASS=410.304406542969
FORMULA=N/A
SPLASH=splash10-0a4i-3739000000-92dc4d2bf350045948a0
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=Bruker Daltonics maXis series
IONIZATION=ESI
CHROMATOGRAPHY=LC
67.05379	247.0
69.06937	173.0
71.05442	52.0
77.03757	50.0
79.0534	103.0
81.06966	500.0
82.0728	42.0
83.04823	345.0
83.08389	240.0
85.06327	61.0
91.05341	193.0
93.06959	310.0
95.08549	729.0
96.0902	47.0
97.06334	141.0
97.10065	184.0
98.9836	151.0
99.07911	72.0
101.06154	51.0
105.06897	121.0
107.08527	424.0
108.08942	70.0
109.06379	196.0
109.1008	603.0
110.06745	77.0
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412.31061	111.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HF2
PEPMASS=411.309142
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -24.0014; sirius atomic difference: -2C; buddy atomic difference: -2C); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HF2
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HF2
SCANS=1321
ADDUCT=[M+H]+
EXACTMASS=410.30184167
FORMULA=N/A
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MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
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INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HF3
PEPMASS=411.309272
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -24.0012; sirius atomic difference: -6C, -4H, 6N, -2O; buddy atomic difference: -2C); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HF3
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HF3
SCANS=1322
ADDUCT=[M+H]+
EXACTMASS=410.30197151
FORMULA=N/A
SPLASH=splash10-056s-1659300000-8b1e8b15d36648c36a6b
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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1989.91309	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HF4
PEPMASS=411.309746
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -24.0008; sirius atomic difference: -2C; buddy atomic difference: -2C); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HF4
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HF4
SCANS=1323
ADDUCT=[M+H]+
EXACTMASS=410.30244618
FORMULA=N/A
SPLASH=splash10-056s-0639100000-6dcbdd945d1c9d339168
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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687.83789	20.0
704.47168	36.0
707.06506	20.0
708.49316	184.0
717.73651	20.0
723.77863	48.0
728.63269	20.0
733.08307	76.0
753.50665	20.0
760.54138	20.0
762.75262	20.0
774.06152	20.0
808.44238	20.0
820.05536	20.0
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857.95752	20.0
880.59528	20.0
896.15637	20.0
906.56024	20.0
920.47119	20.0
927.56635	20.0
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937.80945	20.0
940.43542	20.0
943.31543	20.0
962.57434	20.0
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1013.26227	20.0
1025.57703	20.0
1044.87634	20.0
1050.21729	120.0
1063.77173	20.0
1095.50671	20.0
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1101.83301	20.0
1120.36243	20.0
1124.09888	20.0
1128.83667	20.0
1132.84143	44.0
1145.72595	64.0
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1232.04651	20.0
1233.37976	20.0
1245.20117	20.0
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1281.48743	20.0
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1288.88574	136.0
1288.93567	20.0
1289.42834	20.0
1311.31641	20.0
1314.41406	20.0
1324.41626	20.0
1324.52478	20.0
1343.07654	20.0
1356.92676	20.0
1366.66284	20.0
1420.08716	20.0
1434.04175	20.0
1436.40686	112.0
1444.68481	20.0
1460.51416	20.0
1475.43677	20.0
1493.47632	20.0
1528.36829	20.0
1536.8678	20.0
1580.54858	20.0
1592.52234	20.0
1599.51196	20.0
1605.95911	20.0
1618.95642	20.0
1626.8938	56.0
1630.73718	20.0
1638.22852	20.0
1662.95349	20.0
1681.99573	20.0
1740.8678	20.0
1785.35461	20.0
1820.94775	20.0
1827.67334	20.0
1840.49622	20.0
1844.09741	20.0
1847.42871	20.0
1857.54333	20.0
1868.82849	20.0
1890.26501	20.0
1902.49878	20.0
1910.33765	20.0
1921.90381	20.0
1975.32471	20.0
1992.04297	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HF5
PEPMASS=411.310089
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -24.0004; sirius atomic difference: -5C, -3H, 1B, 1F, 3N, -2O; buddy atomic difference: -2C); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HF5
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HF5
SCANS=1324
ADDUCT=[M+H]+
EXACTMASS=410.302789111328
FORMULA=N/A
SPLASH=splash10-08i0-3494100000-815c0f06dcb3b93f2ca5
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
38.96139	32.9
43.05426	293.1
55.05498	134.7
57.06987	226.3
69.06954	248.4
71.0855	594.0
75.09676	122.5
79.05464	21.0
81.07111	300.1
83.08423	181.1
83.10934	15.2
91.04816	35.4
93.06603	95.5
95.08385	348.2
95.11429	18.0
97.09971	144.8
97.12239	11.0
99.0812	414.4
99.12103	12.8
100.11259	102.3
104.10594	113.1
109.09792	61.9
113.0599	125.4
115.0701	25.2
116.98778	32.1
119.0839	215.0
123.07668	61.0
125.09565	108.2
129.10391	127.6
131.0871	114.5
133.09924	13.2
135.07935	197.0
135.11137	12.1
137.13298	38.1
140.54065	82.8
142.54425	185.6
142.58072	14.0
143.10435	19.5
143.27919	14.2
145.01637	31.6
145.0984	101.8
147.07901	111.4
147.1171	44.5
149.12965	146.6
149.16455	91.2
150.13313	43.1
151.10899	86.0
155.08531	120.5
156.00121	17.7
157.09978	41.1
159.11343	197.0
159.13954	20.2
159.15616	6.0
160.11388	40.3
161.13042	171.9
161.16302	18.0
163.10977	85.0
165.12437	188.8
167.13745	74.4
173.09253	268.0
174.09991	109.8
175.14569	100.8
177.12691	74.5
177.1637	78.8
179.10292	184.1
181.12077	18.3
184.0632	60.6
184.78087	20.1
186.13518	15.2
189.16199	64.1
191.14265	259.7
191.17131	125.8
191.20927	7.1
195.17294	128.3
199.14066	110.5
203.14243	50.7
205.19461	133.4
206.16179	26.9
207.13289	171.8
207.17195	107.0
207.20615	27.1
210.10399	47.3
211.11957	112.2
215.1425	258.4
215.1749	127.0
216.17804	180.7
222.02965	85.6
225.15941	74.1
227.94806	80.4
231.17468	44.3
231.19984	252.1
232.89966	8.3
233.16052	90.4
233.18842	516.4
233.24934	14.8
235.19928	75.1
238.51469	15.7
243.17259	594.9
243.24466	6.0
243.60275	9.0
243.72762	35.1
243.9068	27.7
244.11322	19.0
245.19548	111.1
245.45166	22.0
249.21964	176.2
251.19322	102.9
252.08836	24.9
255.1716	72.1
255.21814	69.0
257.1868	90.6
257.26566	68.6
259.0867	20.4
259.1629	135.1
259.20627	644.6
260.20221	16.6
261.18436	2145.5
261.27515	6.2
261.46695	28.1
262.18271	132.5
262.25433	10.3
263.19559	32.2
264.20135	72.1
267.13309	117.1
273.21674	155.3
275.19385	87.0
276.8526	19.1
277.15073	54.2
277.21335	866.6
277.599	13.0
277.80182	15.0
278.21906	12.1
279.18695	173.6
279.23132	9.3
281.20804	131.9
291.2269	89.8
292.89172	16.0
293.18936	30.2
306.16193	36.2
311.914	21.6
312.22449	23.2
313.24792	135.7
313.28113	71.8
315.25925	114.0
321.2645	133.0
321.31354	10.1
323.29895	80.1
329.28204	376.0
334.15582	26.0
335.2395	103.4
337.80954	74.4
339.26584	111.8
340.27368	141.1
347.29349	285.9
348.19659	23.2
348.29016	155.5
357.27856	1019.4
357.35709	10.8
357.52713	28.3
358.27664	73.3
365.21152	52.4
369.23401	19.9
375.18216	45.0
375.28207	602.4
375.76852	24.0
377.72836	79.6
379.23468	41.0
382.01584	26.1
393.28198	78.3
394.0658	10.2
394.30045	79.0
405.16748	106.1
411.09238	260.2
411.20413	125.6
411.26099	319.5
411.32574	67.7
412.24707	47.0
412.29355	89.8
417.17365	17.2
643.79468	29.0
664.75513	141.3
847.0343	8.2
1067.34485	17.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HF6
PEPMASS=411.310579
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -23.9999; sirius atomic difference: -2C; buddy atomic difference: -2C); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HF6
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HF6
SCANS=1325
ADDUCT=[M+H]+
EXACTMASS=410.303279340301
FORMULA=N/A
SPLASH=splash10-05fr-1911000000-b6230865583baa84f895
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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79.05444	45993.0
81.0335	2386.7
81.07005	214316.8
82.07339	5755.1
83.04928	29824.8
83.08565	150894.0
83.09307	3084.3
84.08885	2639.0
85.02835	12658.8
85.0649	54629.0
85.10121	22027.9
87.08034	3255.4
89.05987	4612.0
91.05408	32686.3
93.00928	2483.6
93.06403	5891.9
93.06993	119367.8
94.07303	4606.9
95.0491	34900.6
95.08555	432238.5
95.9843	2293.8
96.08897	10045.1
97.05843	4396.9
97.06487	118217.6
97.09477	2953.4
97.10125	127744.9
97.10783	4734.3
99.04409	75090.3
99.07437	4430.8
99.08051	59195.5
101.05975	39822.0
105.07001	56511.6
107.0489	3744.6
107.08562	265426.3
107.09319	4470.0
108.08885	8413.9
109.02847	3158.2
109.06489	112783.0
109.10132	581627.7
109.30754	2934.4
110.06826	5720.6
110.10471	18179.4
111.04414	72036.0
111.07277	5857.8
111.08051	113796.8
111.10937	5818.5
111.11691	85275.2
112.08401	4122.1
113.05981	84454.9
113.09618	29689.1
114.06297	6057.0
115.03896	4417.1
115.06775	4887.5
115.07544	51333.3
117.05482	7577.2
117.07002	8019.2
119.08569	148876.5
119.09431	4911.8
120.08906	6068.7
121.06516	27181.0
121.10134	303055.8
122.10432	13474.4
123.04418	9345.5
123.0806	591997.7
123.11696	348189.1
124.08377	16525.4
124.12073	11018.5
125.05984	29798.7
125.0963	120324.9
125.12499	3303.7
125.13257	22331.4
126.09978	4227.8
127.03947	3760.5
127.07558	55659.5
127.11189	34407.1
129.05467	8635.7
129.09106	38075.7
130.09465	2718.4
131.08565	28742.6
132.09119	3081.2
133.06503	11570.5
133.09126	5699.8
133.10143	137708.0
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135.04448	3519.4
135.08066	57830.7
135.11705	195696.1
135.1277	4792.5
135.81606	2422.6
136.08437	5459.1
136.12041	7723.2
137.06003	17218.2
137.09641	191526.2
137.13271	141246.5
138.09967	9847.0
138.13644	2988.0
139.07564	78691.8
139.112	67499.8
139.14832	6548.9
140.07899	6535.5
141.05466	6323.6
141.09125	108622.8
141.10226	5247.1
141.12776	8093.7
142.0947	3006.8
143.07034	9248.6
143.08601	13226.4
143.10683	44036.4
145.10135	65197.3
146.10469	5993.1
147.08067	23582.8
147.10527	5046.4
147.117	121249.3
148.12015	8617.1
149.05945	6359.3
149.0963	56351.2
149.13264	184214.2
150.13593	5312.4
151.07562	36972.9
151.11194	103892.8
151.14825	104997.6
152.11494	5537.8
152.15225	5596.9
153.05447	9040.4
153.09114	60451.5
153.12753	36354.6
155.07117	17939.7
155.08543	4172.1
155.10683	62019.4
157.08736	23038.9
157.09975	20166.5
157.12242	9394.3
158.10515	3223.8
159.08038	8653.5
159.1169	88049.9
160.12059	5088.1
161.06024	3994.7
161.09637	39164.3
161.13254	114758.7
162.10045	4136.3
162.13524	4758.4
163.07565	13583.6
163.11174	85759.6
163.14809	113725.4
164.15181	3513.1
165.06931	2981.0
165.0912	38756.5
165.12761	79651.3
165.16397	39461.9
166.09494	3647.7
167.07034	8999.0
167.10677	42392.1
167.14337	24834.4
169.0863	36121.4
169.10056	6455.1
169.1223	30994.8
169.1588	4543.1
171.08054	5831.9
171.10156	31947.7
171.11688	32683.6
171.13843	6300.4
172.12073	2820.0
173.09605	18498.6
173.13251	61017.6
174.10211	3870.5
174.13618	6704.7
175.07541	9701.7
175.11195	35701.9
175.14839	83864.3
175.16037	2161.9
176.11507	3668.3
176.15225	2741.0
177.09215	17221.5
177.12772	72578.0
177.16374	60439.1
179.07056	8526.4
179.10699	58229.0
179.14305	67426.0
179.17931	16294.6
181.08728	16739.7
181.10013	4958.6
181.10529	5182.7
181.12254	61100.9
181.15907	20421.7
183.10173	35605.2
183.11766	8667.1
183.1382	21854.4
185.09637	6595.0
185.11703	7358.6
185.13315	22167.6
185.15225	5455.8
187.11284	14761.5
187.14862	52209.2
189.09137	6620.6
189.1279	31940.4
189.16399	77694.9
190.13087	5252.7
190.16707	6068.2
191.1066	15953.1
191.14359	32938.4
191.17955	57295.8
192.18408	2780.4
193.08623	5418.3
193.12277	37752.4
193.13879	4510.3
193.14198	4541.9
193.15915	40557.3
193.19543	8216.3
194.12621	3748.1
194.16217	5724.4
195.1015	14411.8
195.11932	4016.8
195.13832	52936.3
195.17503	7970.9
197.07904	3107.7
197.11841	14496.4
197.13326	8115.6
197.15353	17732.9
199.09529	4155.0
199.11217	7377.0
199.1322	4501.2
199.14848	19570.8
199.1676	3976.2
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203.10706	10830.2
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203.17973	40175.8
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207.10114	7457.2
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207.21132	5678.6
209.1174	10191.8
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209.15334	32217.5
209.18994	5631.6
211.09584	3771.2
211.13074	14268.2
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213.1097	3852.8
213.1273	8112.5
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215.10724	6299.5
215.12469	3075.2
215.14334	10646.1
215.17993	16843.9
216.14571	3841.5
217.12242	10792.6
217.15947	26409.4
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219.10059	3638.4
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225.14642	6321.8
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283.16803	4410.2
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287.27322	12115.5
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297.18594	4239.6
297.22012	4258.3
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311.20142	4388.8
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317.2471	22306.9
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323.29437	35911.6
325.21747	6058.1
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329.21121	8673.2
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334.24582	4539.9
335.22394	5120.3
335.2587	24632.0
337.17792	5642.7
339.26959	29175.8
343.22708	12129.0
343.26337	24665.4
344.23172	5656.5
347.22452	5369.6
347.25937	7975.1
347.29437	191375.7
348.26242	6008.9
349.27185	3370.9
349.31238	5059.7
351.19589	5976.2
351.25201	5034.5
351.28934	12007.9
353.27005	5722.0
357.27884	142394.9
358.2446	5270.1
358.28278	12633.2
361.23563	13966.0
361.27411	32446.9
362.20251	5150.0
362.24191	8471.8
365.3053	82408.9
366.26904	4319.0
375.28897	307760.0
376.21512	3390.3
376.25458	8517.7
376.29391	13686.3
379.19006	4321.4
379.24582	8788.4
379.28848	4722.1
393.21484	4592.9
393.26086	15699.3
393.30273	75721.3
394.3093	13539.2
411.21481	23781.2
411.26108	17186.8
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HF7
PEPMASS=411.310387
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -24.0001; sirius atomic difference: -2C; buddy atomic difference: -2C); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HF7
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HF7
SCANS=1326
ADDUCT=[M+H]+
EXACTMASS=410.303087031808
FORMULA=N/A
SPLASH=splash10-03dj-5912200000-f305d7b1ffddb7d7a73a
MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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52.14778	1026.6
55.01845	2444.9
55.05474	8202.0
57.03391	7483.7
57.07036	44828.5
59.04954	1017.5
59.55667	1364.9
59.61996	1054.3
62.027	1070.5
63.38858	942.1
63.79163	1113.0
67.05457	50091.9
69.03395	5140.8
69.07018	21570.7
69.07363	1422.9
71.04942	10264.7
71.08583	16303.4
72.08126	1261.3
73.06535	1571.6
75.03916	1368.0
75.54659	1160.0
79.05439	22977.6
79.05871	1662.7
81.03379	2928.2
81.07003	75857.5
83.04927	9402.5
83.08569	18362.2
85.02894	1258.2
85.06479	7045.6
85.10142	3305.6
87.04413	10556.9
91.05424	18638.8
91.8665	1753.9
93.06991	41917.8
95.04938	5929.0
95.0855	65707.9
97.06489	22311.6
97.10126	13583.7
99.04429	2609.6
99.08034	4296.1
101.05978	2793.5
105.06998	19042.3
107.04939	2912.9
107.08548	32181.8
107.09203	2353.5
109.06506	5296.2
109.1011	39516.5
111.04408	2162.4
111.08028	14355.9
111.11652	2732.8
113.05996	3327.8
113.09644	3503.5
115.03926	4210.9
117.0698	10456.3
119.08558	27608.9
119.09344	1902.9
121.06464	2875.0
121.10114	59064.5
123.08033	6792.7
123.117	13509.2
125.05984	2041.5
125.09638	5718.4
127.11166	18840.7
129.07004	2499.1
131.08557	26150.7
133.10114	32486.1
135.08081	3618.2
135.11673	53902.1
137.09619	8768.8
137.13245	8059.2
139.07564	1784.5
139.11183	3657.3
141.05508	4197.7
141.12738	11562.2
143.07034	1408.7
143.08621	2207.2
145.10117	21274.8
147.08121	2250.2
147.11682	22661.8
149.09663	4007.3
149.13257	18274.0
151.1122	4393.4
151.1487	4569.0
153.09094	1685.3
153.12729	3283.6
155.14352	5615.7
157.10158	6568.1
159.11662	14444.9
161.09645	3104.7
161.1324	16048.1
163.11211	7369.4
163.14767	6847.9
165.12785	2898.7
165.16397	3313.3
167.10698	2474.4
167.14398	1728.6
169.1586	22113.0
171.11681	12780.7
173.11794	1534.2
173.13235	30323.6
175.14763	9042.9
177.12804	4451.9
177.16454	6484.3
179.10707	2196.5
179.14351	2943.0
179.17874	1756.9
181.12231	12118.2
181.15912	4922.7
183.1013	1896.8
183.11719	1712.5
183.17412	13701.2
185.13228	7575.5
185.19487	1467.4
187.1481	22096.2
189.16373	6870.1
191.14339	5072.5
191.1799	4650.9
193.15932	4758.9
195.10025	2879.1
195.13785	12770.0
195.17499	4348.9
197.15367	4579.7
199.13257	2542.4
199.14896	4771.2
201.12825	2142.1
201.16492	4157.4
203.14378	1906.9
203.17926	2672.8
205.12352	1778.6
205.15825	2506.1
205.1951	4506.8
207.17461	4835.5
208.12657	1489.9
209.11691	1704.7
209.15341	6724.7
209.19055	1927.2
211.17072	2871.5
213.1469	1763.1
213.16533	4899.0
217.19479	3059.1
219.21161	4765.2
221.19098	4527.7
223.1689	7840.8
225.14804	1527.3
225.18616	2344.7
227.12886	1564.8
227.17958	1959.4
229.19579	3657.5
231.2115	3805.9
233.19026	1450.7
233.22699	2550.5
235.20624	2883.8
237.14801	2371.4
239.20135	2688.3
243.21007	2071.2
245.22725	3287.0
247.20648	4347.0
269.1752	1787.3
301.2894	3270.8
311.27307	21251.3
329.28351	22773.8
329.31738	1728.8
347.29428	75334.8
357.27899	7334.6
365.30527	7973.6
375.28918	28274.3
393.26288	1132.1
393.30188	19502.9
402.43478	1339.9
411.23254	18390.3
411.27414	170916.6
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HF8
PEPMASS=411.311035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -23.9995; sirius atomic difference: -2C); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HF8
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HF8
SCANS=1327
ADDUCT=[M+H]+
EXACTMASS=410.30373515625
FORMULA=N/A
SPLASH=splash10-03di-3594000000-109db10259db489c3ad8
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
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43.08146	11.0
55.05357	136.2
57.07061	241.0
61.0397	473.6
61.0684	12.1
67.05456	141.4
69.07035	103.9
71.04633	98.9
71.08491	305.5
72.08821	44.5
79.05434	51.2
81.07028	115.9
81.27161	27.0
83.04779	77.4
87.04556	93.1
91.05505	65.8
93.0683	82.3
95.04701	65.5
95.08497	319.6
97.10194	17.0
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105.06908	197.9
105.10745	5.6
107.08635	154.0
107.11024	15.0
109.10104	146.1
113.0911	76.8
115.9633	23.0
119.45695	26.2
123.11522	55.5
125.00231	130.0
125.05826	199.4
133.09871	57.6
137.1201	19.0
145.09802	59.1
147.1167	469.1
149.09436	24.0
149.12859	86.7
149.45126	13.1
150.04297	13.6
151.11232	399.0
153.12155	11.6
157.09888	153.5
159.1151	215.4
161.02068	62.0
161.13297	477.0
163.0744	117.8
163.10925	62.0
165.1255	36.1
167.0636	117.8
167.13832	49.3
169.10075	126.5
169.15558	116.7
171.11691	110.2
173.09447	132.2
173.50983	16.6
175.10976	166.9
175.14899	47.4
177.12651	441.2
177.15369	97.0
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181.12245	145.0
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183.02875	28.9
184.11418	86.9
185.13051	171.6
186.13965	89.5
187.14806	28.0
189.12784	165.0
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201.12469	23.8
201.16098	191.6
202.13278	70.3
203.10753	90.2
207.20148	68.0
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209.13066	43.8
211.02386	31.0
213.19337	238.9
215.1442	132.8
215.17931	280.8
217.11694	76.1
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219.13538	22.5
219.17314	52.3
219.20631	51.4
221.01918	89.8
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221.15187	93.6
225.17023	34.0
226.0657	46.8
227.13863	82.3
227.17996	96.4
229.18631	66.1
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231.20979	248.9
231.26941	19.1
231.40694	15.0
233.19156	568.8
233.25165	18.1
233.71466	21.3
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240.10081	110.3
241.15372	246.4
241.20064	137.3
242.19792	84.9
242.22163	41.2
243.0721	22.2
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244.17815	42.0
245.15135	75.6
246.23497	61.5
246.93306	99.2
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249.15732	84.6
249.22025	442.9
249.26413	40.9
251.17905	11.1
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255.20728	107.1
257.19528	120.7
259.20541	447.4
259.8898	14.5
261.1839	2386.7
261.2594	19.2
261.33014	51.3
261.58209	11.2
261.68124	17.0
261.77679	8.0
262.12976	16.7
262.1861	24.4
264.25266	21.5
266.39948	14.0
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275.20117	405.2
276.23712	10.9
277.1506	120.1
277.21695	702.4
277.28769	23.1
277.50757	56.1
277.77921	42.4
278.21484	18.9
279.19965	54.8
282.0676	16.0
284.19183	32.5
290.84177	17.2
291.23309	49.9
293.18246	97.6
295.22946	46.2
297.73318	7.0
304.24066	13.7
311.23651	211.8
311.30139	14.0
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314.21222	151.5
317.53702	15.1
324.24445	39.3
329.28305	486.0
330.78479	107.3
331.26129	42.7
331.64301	5.2
332.30185	83.6
333.27432	86.3
339.26529	394.0
339.9407	11.1
347.29282	410.4
348.29791	72.8
351.60889	55.7
356.06885	117.3
356.1525	5.0
357.24149	161.9
357.27588	1330.9
357.6767	22.2
358.28137	86.8
358.36102	29.1
359.04825	75.6
359.25089	16.9
360.27838	22.7
365.25497	59.6
365.297	86.0
365.80423	137.2
368.09021	27.6
374.87051	209.5
374.97412	6.0
375.28714	455.9
375.52649	13.1
375.62085	13.2
375.76944	37.7
375.97815	26.1
376.06592	37.0
376.29489	124.4
376.33624	8.4
377.16885	74.9
380.21057	109.2
380.27893	5.6
393.29459	69.1
411.09241	382.0
411.16086	35.2
411.26205	243.0
411.28683	190.6
411.6405	27.5
411.81937	38.4
411.88043	16.1
412.12112	86.2
599.112	74.3
638.73883	14.0
689.23804	72.0
689.37506	87.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HF9
PEPMASS=411.321933
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -23.9886; sirius atomic difference: -5C, -2H, 5N, -2O; buddy atomic difference: -3C, 2N, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HF9
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HF9
SCANS=1328
ADDUCT=[M+H]+
EXACTMASS=410.31463274
FORMULA=N/A
SPLASH=splash10-03di-0767900000-5223f112457051acf2fb
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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83.08492	224.0
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92.63399	20.0
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107.0852	264.0
107.40936	92.0
109.00388	20.0
109.06264	908.0
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119.07784	172.0
123.07674	304.0
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124.11559	252.0
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128.58949	20.0
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END IONS

BEGIN IONS
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MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=30.0
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FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HFA
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HFA
SCANS=1329
ADDUCT=[M+H]+
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HFB
PEPMASS=411.326459
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -23.984; sirius atomic difference: 2C, -3O; buddy atomic difference: 2C, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HFB
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HFB
SCANS=1330
ADDUCT=[M+H]+
EXACTMASS=410.31915886
FORMULA=N/A
SPLASH=splash10-03di-0986600000-c763aacf1f7ebcc39235
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HFC
PEPMASS=411.326968
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -23.9835; sirius atomic difference: 2C, -3O; buddy atomic difference: 2C, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HFC
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HFC
SCANS=1331
ADDUCT=[M+H]+
EXACTMASS=410.31966781
FORMULA=N/A
SPLASH=splash10-03di-1977600000-4049478f61a7ffcb6edd
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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BEGIN IONS
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BEGIN IONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HFF
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HFF
SCANS=1334
ADDUCT=[M+H]+
EXACTMASS=410.340594458637
FORMULA=N/A
SPLASH=splash10-01ot-4923300000-59ad50e801202137aafe
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive HF-X
IONIZATION=ESI
CHROMATOGRAPHY=LC
55.055	7893.1
55.67627	1087.0
57.03425	2394.9
57.07061	7775.0
57.7228	1062.3
59.04999	2045.7
59.06106	1217.9
62.39124	1069.8
67.055	7680.5
67.55302	987.4
67.55621	1142.2
69.07058	19937.6
70.07389	997.3
70.31909	1237.2
71.0498	3368.3
71.08626	9238.5
73.06531	1646.9
79.05491	2385.6
80.94841	5489.5
81.07051	17488.5
83.0498	1695.1
83.08618	16418.4
84.08947	1114.7
85.06543	4280.7
85.10173	4117.6
89.06021	3011.7
90.97722	3382.0
91.05476	2620.7
93.07041	9322.5
95.04977	3661.5
95.08609	26089.8
96.08939	2489.2
97.06535	8749.5
97.10169	15293.9
97.9768	1102.9
98.10496	1514.6
99.04465	3813.6
99.08099	4745.7
101.06013	2480.5
103.06235	1088.0
105.07035	4192.6
107.08598	11306.2
108.38461	1166.0
109.06537	4203.8
109.10166	19353.7
110.1049	2275.0
111.00577	1494.2
111.04456	1307.7
111.08082	6808.7
111.11727	10961.5
113.06013	2965.2
113.09661	2439.3
115.07567	3547.0
116.34605	1291.8
119.08589	5911.6
121.06493	1082.1
121.10146	21074.5
122.10474	2519.7
123.04188	9479.0
123.08081	9400.4
123.11714	15201.5
124.08399	1370.9
124.12065	1384.1
125.02111	1089.1
125.09645	4939.8
125.13278	3587.5
125.96532	1240.9
129.05511	1154.6
129.09114	1678.5
131.06992	1357.2
131.08591	2648.4
133.06488	1444.6
133.08607	2636.6
133.10118	6911.1
135.0807	3319.1
135.11702	12514.5
136.12056	1515.9
137.05714	2492.3
137.09628	4625.3
137.13264	8265.7
139.07524	3581.7
139.11201	4633.7
141.09108	2191.7
143.08536	1487.5
143.10724	1565.6
145.06516	1253.4
145.10143	4116.1
147.11694	8630.3
149.09634	3235.3
149.13257	11538.1
150.13576	2117.7
151.11188	3607.2
151.14836	4525.3
153.09116	2349.8
153.12755	3974.1
155.10683	2713.2
157.10143	3890.5
158.96434	1455.3
159.08134	1207.6
159.1169	5057.8
161.09596	1826.5
161.13275	5399.0
163.11189	2557.1
163.14803	7216.0
165.05304	1536.0
165.09044	1368.6
165.12778	2979.4
165.16396	1372.9
167.07043	2239.7
167.10638	1420.8
167.14305	2458.2
169.08554	1832.2
169.10193	1121.4
169.1228	999.0
171.11705	1786.4
173.09674	1741.4
173.13306	3748.1
175.11211	2372.7
175.14847	4542.0
177.09032	2004.5
177.12758	2436.4
177.16408	4829.7
179.06845	2913.0
179.1057	2631.5
179.14323	2170.8
179.17924	1783.3
181.08427	3416.2
181.15892	1276.9
183.11685	1328.0
185.13235	1514.7
185.15421	1334.8
187.11133	1170.7
187.14835	3508.8
189.09105	1725.8
189.12723	1780.6
189.16432	5052.0
191.17963	4616.6
192.18375	1309.4
193.08443	2636.1
193.15927	1170.0
193.19548	1623.4
195.09987	2119.2
195.12329	1810.5
195.17453	1861.8
199.11197	1683.5
199.14856	2410.0
199.16905	1279.4
201.12772	1723.1
201.16434	2055.1
203.18001	2627.9
205.19553	1242.5
207.09962	1144.9
207.13811	2298.3
207.17499	2121.4
209.07855	12063.7
209.11774	1423.0
209.13278	1386.6
209.1906	2439.8
210.08113	1399.7
210.09152	3078.9
211.1339	1397.5
211.14842	2356.1
213.16339	1902.3
216.92325	4658.6
217.1963	1495.2
219.21071	2593.1
221.11684	1084.3
221.19048	2476.1
221.51936	1046.7
223.09427	6562.1
223.14859	1115.3
223.16911	1161.3
225.07378	1970.9
225.14873	3142.3
225.16318	1800.3
227.20079	1259.9
233.22626	1138.1
235.20598	2048.6
237.11006	4079.6
239.08862	1434.6
239.14751	1016.1
239.20068	1531.3
243.75687	1217.7
249.18622	1295.9
249.22107	1314.0
251.0891	2107.5
251.12563	3044.9
253.10486	1245.2
253.21579	1084.3
263.1268	1563.6
263.23785	1332.5
265.10458	1331.1
265.21625	1104.1
267.12033	7233.3
269.18994	1843.5
277.14093	1238.0
283.11499	3233.1
289.14438	1205.7
295.1532	1262.1
301.25314	1710.1
301.28949	2671.7
302.29257	1264.9
305.172	1654.9
305.28259	1223.8
311.27277	1525.6
319.26376	8022.1
319.29941	9479.1
320.26721	2483.3
320.30313	2578.0
323.14682	1624.9
323.18347	5277.6
327.07733	1790.0
329.28409	4824.5
333.31604	3352.5
337.16214	1347.0
347.29434	34729.2
348.29819	9034.9
348.36197	1802.2
351.28912	1393.3
361.30997	12885.8
362.31339	4012.9
371.1622	5880.6
378.30908	1254.0
379.26544	1583.2
379.32065	5078.8
393.18918	1797.4
393.31479	3602.7
397.33017	1707.5
409.31033	2484.0
410.15399	1799.3
410.18631	4957.3
410.22275	6985.4
410.25735	3267.3
410.31241	4860.2
410.34152	1820.2
411.16382	10693.1
411.19919	40195.3
411.23486	7497.5
411.28879	6183.7
411.32556	13974.9
411.36118	3954.6
412.17053	2464.5
412.20291	7512.1
412.23309	1909.8
412.29065	2413.3
412.32437	3284.7
412.3804	1907.4
413.17825	7042.0
413.21399	10968.7
413.30161	6857.2
413.34351	2342.1
413.37863	2805.3
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HFG
PEPMASS=411.347979
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -23.9625; sirius atomic difference: 2C, 2H, 1N, -4O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HFG
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HFG
SCANS=1335
ADDUCT=[M+H]+
EXACTMASS=410.340679439033
FORMULA=N/A
SPLASH=splash10-00dj-4923200000-fbc2a23fc50585e19f8b
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive HF-X
IONIZATION=ESI
CHROMATOGRAPHY=LC
53.1517	1056.5
55.055	12035.3
57.03427	4149.5
57.07065	18748.1
58.07411	1452.9
59.04989	1988.8
59.06129	1464.7
59.11833	1030.0
61.53297	1104.4
61.83045	1040.2
62.98246	2587.3
63.12109	1233.7
67.05495	13463.1
67.54262	1155.7
69.0341	2305.8
69.07063	37073.6
69.83855	1209.7
69.91489	1304.3
70.07397	1960.9
71.04989	2865.4
71.08626	11912.5
72.77021	1205.6
72.92916	1137.2
73.06551	2499.2
76.20673	1271.6
79.05498	5013.3
81.07054	33154.1
82.07383	2005.9
83.04977	2848.7
83.08617	37309.6
84.08945	1797.1
85.06543	4687.0
85.10172	8511.6
86.10532	1716.1
87.04458	2176.0
89.06028	5625.4
91.05467	4188.9
93.07043	13147.7
95.04968	2820.1
95.08607	44724.4
96.08942	4779.0
97.06528	8995.2
97.10167	26164.9
98.10503	2494.2
99.04465	4590.7
99.08085	6136.2
101.06023	4850.5
105.07034	6384.3
107.08598	20428.9
108.08121	1473.0
108.08909	1780.4
109.06525	7106.7
109.10158	48591.5
110.10497	3789.0
111.04446	4159.8
111.08092	11803.5
111.11723	14442.8
113.0602	6996.8
113.09652	2263.7
113.95582	1152.6
115.07578	5380.4
117.07047	2495.9
119.08582	10778.4
121.06509	2038.0
121.10149	32126.5
122.105	3704.9
123.04192	5809.1
123.08067	10222.9
123.11712	32105.2
124.12051	5065.9
125.02119	1428.5
125.06013	2469.0
125.09638	14228.7
125.1328	4094.8
126.09995	1429.2
127.07598	2826.7
127.1122	2430.3
129.05508	1427.4
129.09129	2534.8
131.08569	5544.7
133.06529	1496.9
133.08611	3755.3
133.10129	16354.6
134.10501	1617.4
135.08044	6337.3
135.11703	27499.1
136.12021	2432.0
137.05814	2282.6
137.09624	10258.8
137.13261	16042.4
138.09949	1798.5
138.13588	2601.8
139.07549	4348.2
139.11194	7564.1
139.14842	1627.3
140.82829	1187.9
141.09109	5482.9
141.1281	1487.9
143.10713	4364.2
144.10991	1119.1
145.10141	8570.5
147.08084	2883.2
147.11697	12686.9
149.05984	1497.0
149.09607	6656.2
149.1326	15626.8
150.13629	2392.0
150.20493	1280.6
151.11209	8847.4
151.1483	12340.3
152.11493	1310.0
152.15155	2030.1
153.05397	1326.4
153.09132	5044.7
153.12746	6684.6
155.08577	1277.7
155.10689	2967.3
157.08614	1427.8
157.10135	5576.1
157.12236	1853.9
159.08051	2496.6
159.11681	9271.3
161.09605	2870.9
161.13269	9097.7
162.13593	2223.0
163.07486	2098.0
163.11183	4342.1
163.14825	13323.7
164.11502	1376.3
164.15167	1479.3
165.09148	2036.1
165.12766	6152.8
165.16405	4813.1
167.10689	4108.5
167.14319	5067.6
169.08632	2918.4
169.12259	4740.1
171.11702	4733.6
171.13811	2144.9
173.09642	4620.4
173.13275	5387.1
174.13522	1543.8
175.11224	3744.1
175.1483	9158.9
176.15179	1283.0
177.09134	2452.9
177.12773	3620.2
177.16402	13158.2
178.16734	1997.2
179.06842	2249.1
179.10603	3544.2
179.14354	3872.1
180.147	1490.9
181.08435	2571.3
181.10124	1679.6
181.12263	4174.6
181.15923	4034.8
183.11719	2612.6
183.13811	3626.4
185.09613	2059.8
185.13274	4011.4
185.15361	2201.8
187.11218	4402.0
187.14835	5535.0
188.15218	1375.1
189.09137	1492.8
189.12755	1941.1
189.16409	5458.5
190.1671	2114.2
191.10643	2964.1
191.14343	4252.9
191.17953	8181.2
191.3858	1042.0
193.08417	4021.7
193.12207	2429.5
193.159	4609.5
193.19559	2303.7
194.0876	1267.9
195.10161	1751.4
195.12299	4669.2
195.13817	3176.8
195.1747	2794.7
196.08553	1214.2
197.07962	2197.1
197.13281	3606.4
197.15384	1805.6
199.1118	2440.7
199.14841	3107.2
201.09148	1397.4
201.12779	3390.1
201.1637	2821.5
203.12827	1688.0
203.14304	3566.5
203.17972	5968.9
205.09949	6140.7
205.1226	2704.3
205.15891	3689.2
205.19562	4085.4
207.10051	2757.9
207.17502	2200.5
209.07864	11889.6
209.13229	2148.6
209.15401	1590.0
209.19107	1728.9
211.14825	3410.2
211.16985	2364.8
211.31256	1258.8
211.80276	2562.6
211.81311	2320.2
213.12766	2200.3
213.16411	1659.9
215.14336	2243.8
215.17946	1778.5
216.9234	1502.3
217.12251	1312.2
217.15872	1901.4
217.19574	3418.9
219.13768	1413.1
219.17465	2560.7
219.21085	1819.7
221.15422	1886.0
221.19032	4433.4
223.09477	3901.2
223.14859	1674.3
223.1694	2923.5
223.20595	2462.6
225.0741	2547.9
225.12772	1266.4
225.18518	1563.7
227.14301	2581.3
227.17993	1231.4
229.15843	2149.2
229.22731	1214.9
231.17436	2520.0
233.19002	1257.6
235.16895	1513.1
235.20636	2829.7
237.11038	3358.4
237.16429	1757.5
237.1852	1578.2
237.22163	1055.7
239.10767	1338.1
239.14304	1509.9
241.15874	2324.4
241.19485	1910.1
243.1393	1969.6
245.19017	1925.7
245.22562	1203.5
247.20569	1434.6
247.24304	1475.4
249.11014	1521.6
249.12927	1358.1
249.186	1612.8
251.08928	1738.1
251.12709	1302.5
253.19545	1645.3
255.13818	1624.2
255.17635	1296.6
257.15344	1381.9
265.10483	1672.1
265.18057	1602.8
267.12048	4437.9
267.17438	2499.8
269.19	1662.5
271.13358	1208.5
271.16937	1317.5
277.21594	1443.4
281.13678	2023.7
281.15445	1855.7
281.19022	1448.9
285.18448	1300.1
289.67532	1243.6
291.23141	1460.0
293.28464	1144.0
299.19965	1497.5
301.29028	2758.2
305.17328	2711.9
309.16589	1380.5
311.27411	1925.0
313.25305	3191.3
319.263	3101.2
319.29916	3502.7
321.27908	1574.0
323.14587	2762.3
323.18307	5269.1
323.23645	1446.1
327.07785	1606.3
329.24747	2902.9
329.28479	4343.3
331.26318	7750.1
335.29462	1489.0
338.25497	1579.0
343.29965	2330.0
345.27942	2198.3
347.25735	3017.3
347.26907	1592.0
347.29443	30802.1
348.29837	6776.2
349.27524	2024.9
353.15707	1550.3
359.29413	1928.8
360.29767	4099.8
361.27393	1359.0
361.30969	12310.3
362.31345	2320.9
363.29016	3026.8
365.70468	1355.3
371.16287	80594.0
372.16647	10418.3
375.28918	2375.5
375.32538	2920.7
377.34277	1609.6
378.24802	1528.4
378.30811	2597.9
379.22729	1561.6
379.26266	3639.1
379.32043	12710.7
380.3241	2116.3
381.27835	1499.6
393.27774	2977.6
393.31296	2154.1
394.28027	1763.3
395.29434	2306.8
409.31046	2067.4
409.34634	3781.1
410.18625	5211.7
410.22278	4840.8
410.27661	4123.2
410.30969	3434.9
410.34909	3424.2
411.16397	9813.9
411.19925	38658.8
411.23022	5016.5
411.25449	3524.7
411.2887	18866.3
411.32471	18593.5
411.35715	3235.9
412.164	3974.0
412.20059	7689.2
412.25638	1712.4
412.28885	5487.1
412.32626	5116.0
413.17987	9627.3
413.21118	8304.4
413.26639	5077.2
413.30295	7012.6
413.32642	5151.1
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HFH
PEPMASS=411.357494
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -23.953; sirius atomic difference: -2C, 4H, 2N, -2O; buddy atomic difference: -2C, 4H, 2N, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HFH
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HFH
SCANS=1336
ADDUCT=[M+H]+
EXACTMASS=410.35019368
FORMULA=N/A
SPLASH=splash10-03di-0798700000-5db5d0ce6c21c8e91a5a
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
87.8326	20.0
93.06926	216.0
95.08473	260.0
98.00831	164.0
99.0799	144.0
104.85678	20.0
106.06947	184.0
107.0504	212.0
107.08537	264.0
109.02579	236.0
109.06316	192.0
109.10136	688.0
109.15038	76.0
110.10786	212.0
111.08211	308.0
111.11586	424.0
112.07958	440.0
112.67387	152.0
113.09419	168.0
116.06693	232.0
116.57722	112.0
119.08627	192.0
121.10342	280.0
122.00729	20.0
123.0724	156.0
123.08784	224.0
123.11903	284.0
125.132	184.0
129.61914	60.0
130.61464	20.0
131.08992	200.0
133.06618	216.0
133.10121	344.0
135.11362	252.0
136.129	320.0
137.10725	116.0
137.13286	172.0
137.58952	64.0
138.1404	168.0
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HFI
PEPMASS=411.357872
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -23.9526; sirius atomic difference: -2C, 4H, 2N, -2O; buddy atomic difference: -2C, 4H, 2N, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HFI
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HFI
SCANS=1337
ADDUCT=[M+H]+
EXACTMASS=410.35057244
FORMULA=N/A
SPLASH=splash10-03di-1897400000-4d4b3eebc9fbdb6c2c2f
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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1914.77625	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HFJ
PEPMASS=411.358146
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -23.9524; sirius atomic difference: -2C, 4H, 2N, -2O; buddy atomic difference: -2C, 4H, 2N, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HFJ
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HFJ
SCANS=1338
ADDUCT=[M+H]+
EXACTMASS=410.35084612
FORMULA=N/A
SPLASH=splash10-03di-1988600000-316952781b03d4cc1c8a
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HFK
PEPMASS=411.358393
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -23.9521; sirius atomic difference: -2C, 4H, 2N, -2O; buddy atomic difference: -2C, 4H, 2N, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HFK
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HFK
SCANS=1339
ADDUCT=[M+H]+
EXACTMASS=410.35109253
FORMULA=N/A
SPLASH=splash10-03di-0249500000-60dd7bb864cd759bd525
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HFL
PEPMASS=411.358442
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -23.9521; sirius atomic difference: -14C, -12H, 10B, 4N; buddy atomic difference: -2C, 4H, 2N, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HFL
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HFL
SCANS=1340
ADDUCT=[M+H]+
EXACTMASS=410.35114151
FORMULA=N/A
SPLASH=splash10-03di-1589700000-e802269e25e65bb6c87d
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HFM
PEPMASS=411.358751
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -23.9517; sirius atomic difference: -2C, 4H, 2N, -2O; buddy atomic difference: -2C, 4H, 2N, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HFM
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HFM
SCANS=1341
ADDUCT=[M+H]+
EXACTMASS=410.35145091
FORMULA=N/A
SPLASH=splash10-03di-0789700000-dcd7d4b3abb06b961c08
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HFN
PEPMASS=411.359136
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -23.9514; sirius atomic difference: -2C, 4H, 2N, -2O; buddy atomic difference: -2C, 4H, 2N, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HFN
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HFN
SCANS=1342
ADDUCT=[M+H]+
EXACTMASS=410.35183571
FORMULA=N/A
SPLASH=splash10-03di-0976600000-09e2a3b5ba8386f1e2cd
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HFO
PEPMASS=411.359808
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -23.9507; sirius atomic difference: -2C, 4H, 2N, -2O; buddy atomic difference: -2C, 4H, 2N, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HFO
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HFO
SCANS=1343
ADDUCT=[M+H]+
EXACTMASS=410.35250793
FORMULA=N/A
SPLASH=splash10-03di-0779600000-8987f21f8af6e0aacfe0
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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1999.66809	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HFP
PEPMASS=411.359869
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -23.9506; sirius atomic difference: -2C, 4H, 2N, -2O; buddy atomic difference: -2C, 4H, 2N, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HFP
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HFP
SCANS=1344
ADDUCT=[M+H]+
EXACTMASS=410.35256913
FORMULA=N/A
SPLASH=splash10-03di-0869600000-6a9ab8bda7bc4c4818a9
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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1992.10461	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HFQ
PEPMASS=411.360095
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -23.9504; sirius atomic difference: -2C, 4H, 2N, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HFQ
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HFQ
SCANS=1345
ADDUCT=[M+H]+
EXACTMASS=410.3527952
FORMULA=N/A
SPLASH=splash10-000j-0964200000-e512100c91b593d948e3
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -23.9504; sirius atomic difference: -2C, 4H, 2N, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HFR
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HFR
SCANS=1346
ADDUCT=[M+H]+
EXACTMASS=410.35276846
FORMULA=N/A
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MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HFS
PEPMASS=411.360014
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HFS
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HFS
SCANS=1347
ADDUCT=[M+H]+
EXACTMASS=410.35271395
FORMULA=N/A
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MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HFT
PEPMASS=411.360163
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=30.0
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FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
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INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HFT
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HFT
SCANS=1348
ADDUCT=[M+H]+
EXACTMASS=410.35286329
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MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HFU
PEPMASS=411.360117
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -23.9504; sirius atomic difference: -2C, 4H, 2N, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HFU
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HFU
SCANS=1349
ADDUCT=[M+H]+
EXACTMASS=410.35281708
FORMULA=N/A
SPLASH=splash10-03di-0977700000-50afa204e618009b2494
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HFV
PEPMASS=411.360198
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -23.9503; sirius atomic difference: -2C, 4H, 2N, -2O; buddy atomic difference: 3C, 4H, -4O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HFV
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HFV
SCANS=1350
ADDUCT=[M+H]+
EXACTMASS=410.35289817
FORMULA=N/A
SPLASH=splash10-03di-1978600000-bceab987e1a883ca0d54
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -23.9502; sirius atomic difference: -2C, 4H, 2N, -2O; buddy atomic difference: 3C, 4H, -4O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HFW
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HFW
SCANS=1351
ADDUCT=[M+H]+
EXACTMASS=410.35299157
FORMULA=N/A
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MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_MODEL=maXis impact
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HFX
PEPMASS=411.360298
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -23.9502; sirius atomic difference: -2C, 4H, 2N, -2O; buddy atomic difference: 3C, 4H, -4O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HFX
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HFX
SCANS=1352
ADDUCT=[M+H]+
EXACTMASS=410.3529981
FORMULA=N/A
SPLASH=splash10-03di-0977700000-b5fd40de65ae9556b5a8
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
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PEPMASS=411.360316
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -23.9502; sirius atomic difference: -2C, 4H, 2N, -2O; buddy atomic difference: 3C, 4H, -4O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HFY
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HFY
SCANS=1353
ADDUCT=[M+H]+
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INSTRUMENT_MODEL=maXis impact
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HFZ
PEPMASS=411.360332
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -23.9502; sirius atomic difference: -2C, 4H, 2N, -2O; buddy atomic difference: 3C, 4H, -4O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HFZ
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HFZ
SCANS=1354
ADDUCT=[M+H]+
EXACTMASS=410.35303208
FORMULA=N/A
SPLASH=splash10-03di-0978600000-2776f4d204e8f0b45069
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
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PEPMASS=411.360484
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -23.95; sirius atomic difference: -2C, 4H, 2N, -2O; buddy atomic difference: 3C, 4H, -4O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HG0
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HG0
SCANS=1355
ADDUCT=[M+H]+
EXACTMASS=410.35318385
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SPLASH=splash10-03di-1987800000-fadd611cbdf03dd6be9d
MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Bruker
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IONIZATION=ESI
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HG1
PEPMASS=411.360479
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -23.95; sirius atomic difference: -2C, 4H, 2N, -2O; buddy atomic difference: 3C, 4H, -4O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HG1
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HG1
SCANS=1356
ADDUCT=[M+H]+
EXACTMASS=410.35317925
FORMULA=N/A
SPLASH=splash10-08fr-0988500000-7743fe03db8f70ffc751
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HG2
PEPMASS=411.360625
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -23.9499; sirius atomic difference: -2C, 4H, 2N, -2O; buddy atomic difference: 3C, 4H, -4O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HG2
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HG2
SCANS=1357
ADDUCT=[M+H]+
EXACTMASS=410.35332537
FORMULA=N/A
SPLASH=splash10-03di-1988800000-a36f0d120b4943763b72
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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1678.4884	20.0
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1784.70288	20.0
1806.60547	20.0
1811.87354	20.0
1851.80371	20.0
1979.12842	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HG3
PEPMASS=411.360693
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -23.9498; sirius atomic difference: -2C, 4H, 2N, -2O; buddy atomic difference: 3C, 4H, -4O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HG3
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HG3
SCANS=1358
ADDUCT=[M+H]+
EXACTMASS=410.35339331
FORMULA=N/A
SPLASH=splash10-03di-1987600000-f3e024051995776bd4b4
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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2002.8667	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HG4
PEPMASS=411.360922
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -23.9496; sirius atomic difference: -2C, 4H, 2N, -2O; buddy atomic difference: 3C, 4H, -4O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HG4
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HG4
SCANS=1359
ADDUCT=[M+H]+
EXACTMASS=410.35362162
FORMULA=N/A
SPLASH=splash10-03di-0665900000-704e5ce1c963e754f2c7
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=30.0
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FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -23.9496; sirius atomic difference: -2C, 4H, 2N, -2O; buddy atomic difference: 3C, 4H, -4O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HG5
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HG5
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ADDUCT=[M+H]+
EXACTMASS=410.35364244
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HG6
PEPMASS=411.361035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -23.9495; sirius atomic difference: -2C, 4H, 2N, -2O; buddy atomic difference: 3C, 4H, -4O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HG6
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HG6
SCANS=1361
ADDUCT=[M+H]+
EXACTMASS=410.35373455
FORMULA=N/A
SPLASH=splash10-0h00-1941000000-008ecd9c32a1847c884f
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HG7
PEPMASS=411.361378
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -23.9491; sirius atomic difference: -2C, 4H, 2N, -2O; buddy atomic difference: 3C, 4H, -4O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HG7
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HG7
SCANS=1362
ADDUCT=[M+H]+
EXACTMASS=410.35407777
FORMULA=N/A
SPLASH=splash10-03di-0898700000-07d6e173dba4344abfd7
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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1972.04199	20.0
2000.36658	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HG8
PEPMASS=411.361672
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -23.9488; sirius atomic difference: -2C, 4H, 2N, -2O; buddy atomic difference: 3C, 4H, -4O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HG8
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HG8
SCANS=1363
ADDUCT=[M+H]+
EXACTMASS=410.35437238
FORMULA=N/A
SPLASH=splash10-03di-1988600000-332cf0f47de5183266d8
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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1987.59741	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HG9
PEPMASS=411.3617
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -23.9488; sirius atomic difference: -2C, 4H, 2N, -2O; buddy atomic difference: 3C, 4H, -4O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HG9
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HG9
SCANS=1364
ADDUCT=[M+H]+
EXACTMASS=410.35440045
FORMULA=N/A
SPLASH=splash10-03di-1897700000-bbb886081318e02bd14c
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HGA
PEPMASS=411.362332
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -23.9482; sirius atomic difference: -2C, 4H, 2N, -2O; buddy atomic difference: 3C, 4H, -4O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HGA
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HGA
SCANS=1365
ADDUCT=[M+H]+
EXACTMASS=410.35503184
FORMULA=N/A
SPLASH=splash10-03di-1976800000-e3c4c67d9d614aee7b66
MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
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END IONS

BEGIN IONS
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PEPMASS=411.362413
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -23.9481; sirius atomic difference: -9C, -12H, 10B, 2N, -2O; buddy atomic difference: 3C, 4H, -4O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HGB
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HGB
SCANS=1366
ADDUCT=[M+H]+
EXACTMASS=410.35511344
FORMULA=N/A
SPLASH=splash10-03di-1978700000-6b7e03fd7690d3f9842f
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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412.36728	1256.0
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1742.1405	20.0
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1841.00354	20.0
1847.03906	20.0
1849.80835	20.0
1902.73193	20.0
1947.21509	20.0
1950.77844	20.0
1997.00671	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HGC
PEPMASS=411.362677
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -23.9478; sirius atomic difference: -2C, 4H, 2N, -2O; buddy atomic difference: 3C, 4H, -4O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HGC
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HGC
SCANS=1367
ADDUCT=[M+H]+
EXACTMASS=410.35537708
FORMULA=N/A
SPLASH=splash10-117j-0951000000-58086cc30049bc0bc613
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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91.05035	120.0
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323.2699	216.0
324.20743	180.0
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335.21115	180.0
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340.31406	140.0
343.23825	128.0
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356.28333	152.0
364.29932	204.0
366.22012	156.0
375.19028	168.0
393.25092	124.0
393.34961	652.0
394.22711	120.0
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409.57437	136.0
411.36221	388.0
411.81686	124.0
412.36887	276.0
413.22952	100.0
413.26697	136.0
413.32272	1340.0
414.21124	152.0
414.29184	112.0
414.33017	448.0
415.18799	144.0
641.41833	172.0
657.39893	172.0
946.40155	128.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HGD
PEPMASS=411.382878
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -23.9276; sirius atomic difference: 8H, -2O; buddy atomic difference: 8H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HGD
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HGD
SCANS=1368
ADDUCT=[M+H]+
EXACTMASS=410.375578401865
FORMULA=N/A
SPLASH=splash10-074j-3900000000-be28f96a787825e5079d
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive Plus
IONIZATION=ESI
CHROMATOGRAPHY=LC
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55.05469	9036.2
57.03397	1581.1
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58.07332	1555.3
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83.04923	6112.9
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85.0285	3230.5
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93.07028	7194.8
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98.10526	2009.9
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121.06441	6210.5
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127.03905	1887.9
127.07573	9527.6
127.11242	9242.9
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133.10085	8029.5
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137.05978	10903.5
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149.09665	11302.0
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153.12712	9528.8
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157.08592	2135.9
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161.13225	8225.6
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165.16377	7924.2
167.07045	7318.1
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167.14421	8463.1
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223.13148	2181.3
225.11397	4712.6
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263.12637	2651.6
265.14166	3335.3
267.121	10542.7
272.44666	1445.0
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305.17532	3396.3
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319.26666	2016.2
323.1485	6697.3
323.18155	13890.8
327.0791	2297.9
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335.14694	1642.7
337.16357	2461.5
347.22418	1789.0
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349.20239	2144.2
351.14136	5659.2
351.1788	1814.6
353.1217	2702.1
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393.18622	4938.8
411.15625	13846.9
411.19824	49922.0
411.24323	6022.6
412.20197	7612.4
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HGE
PEPMASS=411.715515
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -23.595); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HGE
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HGE
SCANS=1369
ADDUCT=[M+H]+
EXACTMASS=410.708215136719
FORMULA=N/A
SPLASH=splash10-0udi-0127943100-1428dac363c4849ec308
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
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118.16905	7.5
119.22894	4.1
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175.18732	97.1
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177.11868	65.4
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184.12541	295.4
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186.19586	124.5
187.21938	132.8
188.1667	115.2
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192.1543	48.3
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196.22183	19.3
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198.20874	118.0
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200.30911	88.0
201.20322	92.8
202.17065	81.4
203.21753	39.4
204.26645	58.9
205.18405	58.7
206.22852	31.4
207.16422	82.2
208.16251	58.3
209.10966	286.3
210.31654	188.4
211.16408	72.3
212.20729	86.1
213.15137	263.4
214.315	159.3
215.26872	140.5
216.20627	51.9
217.18765	72.9
218.21194	22.9
219.11243	129.0
220.26483	45.8
221.14981	68.8
222.11838	96.5
223.20697	279.5
224.28372	62.5
225.39996	101.1
226.1651	475.1
227.15646	519.2
228.23654	180.5
229.24368	104.9
230.28711	94.7
231.44629	89.6
232.19467	109.9
233.27771	46.9
234.16238	133.4
235.17276	132.9
236.16263	23.2
237.13867	36.3
238.31348	107.2
239.40811	90.1
240.22339	236.9
241.17957	211.7
242.27362	213.0
243.07993	89.2
243.69751	93.7
244.43405	91.2
245.3215	128.3
246.23389	96.6
247.50308	79.0
248.36627	83.0
249.25601	364.5
250.13696	213.1
251.14838	692.0
252.18228	72.2
253.25085	98.2
254.27631	127.4
255.1954	600.9
256.34799	107.2
257.30981	126.5
258.19144	412.8
259.30444	218.7
260.26859	1837.3
261.25867	259.0
262.27469	61.1
263.21445	99.3
264.26315	88.7
265.28885	169.7
266.26981	121.7
267.28384	110.8
268.00006	83.2
268.9855	142.4
270.12045	103.1
271.09564	37.6
272.33173	203.2
273.31766	44.5
274.22018	94.1
275.2468	64.2
276.18951	342.1
277.25644	187.7
278.38507	242.5
279.29428	235.5
280.29617	146.7
281.32144	150.6
282.42841	279.8
283.20547	1514.6
284.21198	346.6
285.19202	188.9
286.15903	182.4
287.36816	102.5
288.37595	70.2
289.25772	148.7
290.18155	154.6
291.25031	139.8
292.40808	128.2
293.27063	81.3
294.16577	229.8
295.29056	157.5
296.21622	116.9
297.14703	107.9
298.25116	176.4
299.44394	240.5
300.29404	1386.1
301.31024	483.9
302.21048	200.9
302.98108	161.2
304.36575	226.9
305.15521	121.6
306.04034	111.8
307.06104	121.7
308.17261	436.1
309.3511	159.7
310.12772	206.0
311.22144	369.4
312.22955	182.3
313.19083	580.2
314.25421	607.2
315.44693	145.0
316.28897	265.9
317.45773	125.8
318.38406	98.8
319.2041	147.9
320.57852	254.6
321.33984	163.5
322.32932	264.1
323.18088	337.8
324.27728	324.4
325.28796	159.5
326.36011	337.3
327.53027	519.8
328.25632	1947.4
329.28104	1439.2
330.36832	346.9
331.38181	394.9
332.25116	361.6
333.02158	333.1
333.95004	239.5
335.10104	326.2
336.2196	229.5
337.19336	1980.0
338.2468	391.4
339.36356	500.3
340.5004	426.2
341.27328	220.5
342.22491	87.9
343.17838	230.6
344.16422	239.2
345.40265	510.9
346.4375	290.3
347.29495	1763.8
348.28485	1030.2
349.41336	428.7
350.31006	719.1
351.25311	358.8
352.21371	466.4
353.29382	479.5
354.36063	499.0
355.39285	236.8
356.4892	239.2
357.31067	122.2
358.35449	333.0
359.20908	158.0
360.21265	355.0
361.51944	314.0
362.48807	374.8
363.35541	916.2
364.58469	279.7
366.10547	948.5
367.3381	697.1
368.40704	630.4
369.25677	672.2
370.21497	626.6
371.18472	398.8
372.55676	314.7
373.3992	808.6
374.44421	209.9
375.13147	199.4
376.203	812.7
377.061	921.6
378.05872	394.3
379.00232	357.4
379.87366	395.1
380.89188	683.3
382.13629	696.1
383.45242	462.5
384.31787	1107.0
385.37051	715.5
386.43375	329.0
387.34241	666.3
388.60272	895.7
389.55984	940.2
390.50439	552.1
391.44385	635.0
392.17581	307.2
393.07193	1109.1
394.26611	4576.8
395.35471	3399.6
396.64566	1655.8
397.71466	1889.4
398.6214	687.4
399.39093	631.8
400.03751	430.6
400.67126	1935.4
401.66595	961.4
403.10504	15399.6
403.87753	10835.2
404.89352	2622.0
405.81506	2951.6
407.32455	343.2
408.24399	12.0
409.74701	40.5
410.37851	4.5
411.94165	65.5
413.12265	53.4
413.79892	3.8
414.45047	40.5
415.09467	83.8
416.0878	79.1
417.47095	208.4
418.51562	185.1
419.31601	239.4
420.55051	298.8
421.44214	261.3
422.45444	209.3
423.3779	265.0
424.37448	374.0
425.34174	310.1
426.84885	230.3
427.91687	414.0
428.849	588.0
430.0849	661.5
431.13107	262.1
432.06357	189.2
433.04755	172.9
433.70288	138.4
434.45923	574.0
435.97665	1000.2
437.55432	262.4
438.36118	206.8
439.20432	135.2
440.45087	399.3
441.30414	393.5
442.24362	370.4
443.30255	335.3
444.14102	228.7
444.97366	292.7
446.03787	423.2
447.27222	892.6
448.31073	1438.6
449.27173	214.4
450.37411	382.2
451.293	501.3
452.40485	633.7
453.46362	193.8
454.62494	347.4
455.28125	186.4
456.30655	353.0
457.71985	287.4
458.56024	700.6
459.40775	133.2
460.38089	125.6
461.43823	312.7
462.39825	178.7
463.69238	188.7
464.30338	194.2
465.20383	344.0
466.22672	156.2
466.92966	179.6
467.69357	306.5
468.58121	429.5
469.78201	195.1
470.5285	289.1
471.35669	240.2
472.32578	253.2
473.22336	352.0
474.02036	324.9
475.20334	1235.5
476.30627	1111.3
477.28925	440.8
478.38388	248.9
479.49542	759.0
480.42905	282.4
481.55231	68.9
482.56143	335.9
483.6514	317.5
484.50024	283.3
486.17786	215.1
487.40793	1644.5
488.36856	818.7
489.56387	201.8
490.74118	233.5
491.58502	158.7
492.58643	277.6
493.74557	592.4
494.39676	2426.5
495.35065	3204.6
496.39941	1132.1
497.44696	802.9
498.48572	538.6
499.37399	555.3
500.3606	238.6
501.48624	195.1
502.43356	228.9
503.4967	159.0
504.56885	295.9
505.53326	430.5
506.51163	226.2
507.3819	258.2
508.52771	195.3
509.37943	122.8
511.11823	2506.9
512.21246	1420.5
514.24231	441.4
515.17554	104.0
516.25439	147.4
517.18561	573.6
518.0072	366.8
519.39264	142.8
520.23364	133.7
521.20758	185.6
522.37836	173.5
523.32123	58.8
524.43634	177.8
525.63086	170.7
526.4989	148.6
527.30054	63.7
528.24286	47.6
530.3222	1486.3
531.50336	1677.8
532.44458	228.7
533.34631	106.2
534.29083	66.6
535.58221	175.4
536.31769	352.9
537.37384	215.9
538.4458	84.5
539.68481	208.0
540.53986	791.5
541.51599	393.5
542.58722	45.1
543.53931	262.2
545.37695	729.1
546.43152	631.7
547.34741	1309.5
548.37213	472.7
549.33496	84.0
550.01398	162.6
551.05835	297.8
552.69037	187.0
553.34137	200.2
554.46027	573.8
555.71777	243.0
556.34924	330.5
557.54999	126.2
558.28668	266.2
559.23523	136.6
560.13818	76.0
561.22992	258.3
562.10364	316.3
563.49426	298.6
564.43439	3064.2
565.42316	1139.5
566.43835	160.8
567.55646	261.1
568.60223	185.6
569.73853	164.7
570.54492	79.2
571.58105	58.7
572.46344	97.1
573.57935	159.0
574.42371	78.9
575.4873	331.8
576.47266	134.5
577.47919	137.8
578.32739	50.3
578.95227	12.3
579.57709	89.2
580.39221	89.4
581.40314	1974.3
582.43036	550.3
583.45135	120.6
584.42413	44.5
585.48187	2.9
586.31384	16.1
587.16974	43.0
588.68701	103.6
589.4657	26.9
590.52264	117.4
591.52698	49.1
592.37164	46.3
593.3587	35.5
594.37256	126.0
595.35345	223.7
596.36371	598.7
597.36115	800.7
598.34882	465.3
599.48737	163.8
600.26855	22.5
601.39642	33.3
602.20081	20.6
603.47894	11.2
604.49805	30.2
605.40344	61.1
606.39636	17.3
607.44885	69.6
608.45477	63.9
609.43243	65.7
610.56915	31.3
611.58771	36.3
612.38849	76.5
613.46881	62.9
614.63477	41.3
615.55151	135.9
616.40576	32.7
617.36298	74.7
618.34955	116.4
619.52576	122.7
620.47992	82.2
621.46863	44.6
623.35632	74.2
624.49274	73.3
625.46472	45.7
626.47321	37.6
627.22046	86.3
627.91785	22.1
629.60754	29.2
630.35565	28.1
631.53308	40.1
632.54797	82.9
633.51453	72.2
634.53625	40.8
635.44464	49.8
636.48846	65.6
637.26221	50.5
638.31952	56.7
639.32251	18.7
641.40814	2392.3
642.38971	6496.4
643.41217	1870.7
644.40747	798.0
645.48041	142.3
646.37775	34.7
647.4339	75.0
648.35187	197.6
649.41864	348.0
650.52063	134.4
651.51312	99.1
652.44226	41.3
653.48566	119.4
654.47803	340.4
655.49609	124.2
656.34686	42.1
658.12976	57.8
659.40692	60.3
660.40387	430.4
661.49438	116.6
662.4563	34.4
663.47888	105.5
664.35236	167.0
665.49188	80.1
666.47955	42.2
667.47333	33.8
668.4649	36.3
669.54419	45.8
670.61255	37.6
671.41827	185.9
672.44427	83.7
673.46283	31.7
674.3017	11.8
675.59558	264.2
676.49182	1212.5
677.44806	4605.9
678.43402	1774.3
679.53729	87.1
680.46283	85.3
681.33459	25.7
682.43414	27.2
683.45166	11.0
685.53107	9.8
686.69495	20.5
687.49426	95.6
688.44525	14.7
689.49103	14.5
692.50671	29.5
693.40259	194.2
694.48712	151.3
695.38593	105.3
696.53046	55.8
697.40167	13.2
699.49133	22.2
701.44958	48.7
702.52258	5.4
703.50299	3.0
704.45978	21.9
705.48944	3.7
706.48865	28.1
707.33942	39.9
708.39642	110.7
709.4295	70.2
710.44867	61.3
711.51758	20.7
712.57532	5.9
715.43622	21.4
716.21118	3.8
718.43762	36.8
719.39282	64.4
720.47467	75.4
723.41882	74.5
724.47083	963.5
725.45154	6859.5
726.44611	1986.5
727.48608	1264.5
728.45538	380.1
729.22003	10.1
730.42798	13.1
731.78638	12.5
733.03613	14.7
735.51355	26.6
737.42688	23.9
738.47235	26.4
742.4267	11.3
743.84375	13.5
744.45386	3.4
745.44141	11.6
747.59637	12.6
748.45471	6.6
750.53528	19.7
753.85083	4.9
755.57935	5.0
756.41742	4.8
759.40503	22.1
760.49817	26.4
761.56836	11.8
763.66522	7.8
764.33856	15.2
765.54034	6.7
768.77429	9.1
769.50464	10.2
771.435	22.4
772.5249	8.2
775.50104	28.2
776.53589	32.7
777.62402	9.9
778.57983	3.7
779.43073	7.1
780.79895	24.6
782.74719	3.5
785.67798	10.6
786.5564	4.9
787.26025	11.7
788.69208	16.7
789.48077	183.7
790.50598	87.2
791.55603	34.5
800.4585	21.0
802.60846	17.7
803.27771	5.3
806.53583	9.6
808.42957	8.4
810.7049	6.7
811.5166	9.0
812.77899	7.4
814.00287	4.3
815.70898	8.9
817.66443	3.5
825.58618	14.0
829.53394	18.5
830.41412	7.5
839.53754	5.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HGF
PEPMASS=411.874512
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -23.436; buddy atomic difference: -15C, -33H, 1N, -3O, 7S); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HGF
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HGF
SCANS=1370
ADDUCT=[M+H]+
EXACTMASS=410.86721171875
FORMULA=N/A
SPLASH=splash10-0udi-0139722000-f09b15884562369d5cbf
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
104.23572	5.5
116.10507	2.9
119.2364	10.3
120.11111	418.8
121.09528	49.6
124.11314	26.1
125.02101	7.7
126.11353	6.8
127.10867	15.9
128.03664	6.8
129.08173	291.6
130.01854	155.3
130.97685	10.0
132.0596	20.2
133.01553	22.1
134.09895	10.7
134.96884	3.5
136.09016	119.2
137.01173	14.1
140.15085	50.2
141.0999	39.3
142.2377	29.5
143.12003	88.5
144.09543	8.0
145.35759	33.1
146.17719	25.5
147.05701	339.4
148.14931	58.2
149.48955	8.2
150.27303	6.5
151.21185	40.9
152.04541	48.4
153.06812	18.3
154.08569	32.1
155.10333	71.4
156.12236	35.6
157.0282	82.2
158.13397	37.4
159.21135	192.2
160.1944	12.4
161.1611	34.1
162.26509	6.5
163.02873	16.6
164.13165	25.3
165.11284	22.4
166.07977	466.1
167.06168	176.7
167.97079	6.2
169.13132	101.3
170.11537	123.8
171.13153	114.9
172.18137	103.7
173.18307	104.2
174.09726	76.6
175.0556	379.4
176.02867	42.5
177.60229	29.9
178.27522	18.3
179.18411	27.2
180.04486	32.2
181.17471	44.6
182.15845	93.2
183.13074	66.0
184.12033	50.6
185.18802	189.1
186.19284	60.5
187.11264	905.8
188.10156	110.2
189.0979	31.7
190.1608	51.8
191.09477	21.5
192.19577	19.2
193.2579	22.8
193.93906	16.3
195.06381	73.5
196.19592	53.1
197.20294	94.4
198.11949	78.1
199.19493	206.9
200.11063	89.2
201.18689	157.1
202.12386	200.4
203.22937	67.0
204.20999	32.6
205.09869	17.8
206.07816	55.7
207.17874	45.5
208.39713	45.5
209.15311	96.2
210.22815	86.1
211.02222	75.2
211.89032	112.2
213.21454	145.7
214.28012	54.8
215.08893	595.9
216.34294	105.7
217.14189	120.2
218.12167	268.9
219.10809	165.9
220.10919	76.4
221.17215	54.7
222.07748	79.0
223.10175	89.5
224.21033	172.2
225.13782	92.1
226.39243	273.5
227.17145	241.8
228.13913	62.8
229.09488	65.0
230.22092	41.4
231.19449	41.4
232.23715	191.9
233.16232	211.8
234.14349	77.1
235.15002	111.8
236.14056	103.1
237.2016	149.0
238.13635	178.4
239.12222	185.0
240.43311	298.5
241.25864	125.4
242.05862	58.1
243.07303	91.3
244.23807	303.1
245.2265	129.0
246.21054	85.3
247.18188	133.3
248.19028	188.5
249.19022	174.9
250.11392	147.2
251.3132	145.5
252.29749	55.0
253.07483	35.3
254.19824	133.8
255.28223	138.6
256.28909	118.2
257.19354	8.7
258.30292	96.1
259.68362	208.4
261.11514	327.2
262.17401	203.4
263.20184	130.2
264.10956	47.4
265.17383	147.0
266.07294	150.6
267.18942	239.7
268.14795	36.2
269.16479	78.6
270.15894	95.9
271.25357	61.3
272.15866	118.8
273.18317	86.1
274.39389	82.4
275.25089	86.2
276.23383	277.3
277.07291	341.5
278.05209	752.9
279.17041	54.7
280.12869	103.1
281.25537	176.9
282.20413	42.1
283.11523	191.6
284.25443	261.5
285.24811	85.7
286.43796	146.0
287.30881	125.3
288.20428	274.2
289.22675	219.7
290.44467	47.3
291.43747	71.5
292.16409	72.2
293.28189	119.2
294.19119	1314.1
295.15491	376.3
296.26117	178.0
297.20303	149.1
298.27625	433.1
299.1207	421.8
300.06522	127.2
301.12012	255.1
302.36853	138.3
303.46179	122.2
304.39175	179.4
305.36612	236.6
306.2287	60.3
307.3588	193.0
308.3222	40.4
309.17017	126.2
310.42587	141.9
311.42038	127.4
312.17441	371.2
313.23517	430.1
314.19699	951.2
315.20697	370.6
316.3739	131.3
317.1933	32.9
317.94833	118.9
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753.19507	19.3
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755.56781	59.3
756.5968	26.0
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761.12555	15.3
762.49469	4.0
763.28821	8.4
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773.55707	12.9
774.53125	11.2
775.47675	12.0
776.57776	17.8
777.29083	10.4
782.19507	7.4
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790.46851	8.6
798.48938	19.8
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801.39673	79.4
802.20044	36.0
808.36664	4.6
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816.68866	22.9
820.97302	7.6
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833.53821	3.5
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856.46625	11.0
857.74597	7.7
876.57935	44.4
929.46741	8.2
940.36176	12.7
942.39691	3.8
951.38672	9.0
953.46136	11.4
958.55042	10.4
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HGG
PEPMASS=412.342069
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -22.9684; sirius atomic difference: -2C, 3H, 1N, -2O; buddy atomic difference: -2C, 3H, 1N, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HGG
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HGG
SCANS=1371
ADDUCT=[M+H]+
EXACTMASS=411.33476932801904
FORMULA=N/A
SPLASH=splash10-004i-4982300000-0b6fc2b30939cb2a3578
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HGH
PEPMASS=412.412986
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -22.8975; sirius atomic difference: 11H, 1N, -3O; buddy atomic difference: 11H, 1N, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HGH
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HGH
SCANS=1372
ADDUCT=[M+H]+
EXACTMASS=411.40568595
FORMULA=N/A
SPLASH=splash10-03di-1977800000-4134ef29d6769d1b3016
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HGI
PEPMASS=412.413831
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -22.8967; sirius atomic difference: 11H, 1N, -3O; buddy atomic difference: 11H, 1N, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HGI
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HGI
SCANS=1373
ADDUCT=[M+H]+
EXACTMASS=411.40653073
FORMULA=N/A
SPLASH=splash10-03di-1597800000-4d51d852f292329115db
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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1932.354	20.0
1951.36426	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HGJ
PEPMASS=412.414742
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -22.8958; sirius atomic difference: 11H, 1N, -3O; buddy atomic difference: 11H, 1N, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HGJ
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HGJ
SCANS=1374
ADDUCT=[M+H]+
EXACTMASS=411.40744175
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MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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1946.12573	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HGK
PEPMASS=413.213409
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -22.0971); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HGK
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HGK
SCANS=1375
ADDUCT=[M+H]+
EXACTMASS=412.206109423828
FORMULA=N/A
SPLASH=splash10-0uea-0129751000-b1fa38d951acdcfbc079
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
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384.01093	948.7
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386.40149	709.5
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391.25064	937.4
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825.43488	5.1
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840.02484	6.7
840.69934	3.0
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843.74506	13.6
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854.68945	9.8
857.50299	14.9
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874.6712	3.7
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881.48651	9.3
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896.60425	23.9
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903.4917	15.7
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959.99316	7.6
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1094.5863	4.1
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HGL
PEPMASS=413.251386
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -22.0591; sirius atomic difference: -2C, -10H, 2N, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HGL
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HGL
SCANS=1376
ADDUCT=[M+H]+
EXACTMASS=412.24408612
FORMULA=N/A
SPLASH=splash10-03gi-1974600000-8083cb76c7513a22b800
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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412.30585	24.0
413.17368	23.0
413.21432	34.0
413.24179	41.0
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413.52637	16.0
414.31332	17.0
414.35294	25.0
415.26617	36.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HGM
PEPMASS=413.269932
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -22.0406); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HGM
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HGM
SCANS=1377
ADDUCT=[M+H]+
EXACTMASS=412.262632120187
FORMULA=N/A
SPLASH=splash10-0a6u-7955553232-9bea256d255c9eebfaa0
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=N/A
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
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63.13039	4.2
63.48704	3.0
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80.84172	3.0
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102.55706	6.0
104.29931	3.4
104.77916	2.2
104.97377	5.0
105.39883	3.1
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106.08012	6.2
106.12805	4.0
107.55593	3.0
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108.36364	5.2
109.29481	2.0
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111.0108	3.0
112.33781	2.0
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116.37731	5.0
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120.00882	4.1
120.03485	4.0
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124.4968	4.1
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128.4344	3.0
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133.09274	3.1
133.33519	7.0
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136.27502	3.0
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136.61328	5.0
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138.17293	3.0
138.71112	3.4
138.86037	4.5
138.89769	2.2
139.06741	2.0
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141.92044	7.0
142.02336	2.0
144.69852	2.0
147.68892	2.2
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148.03554	1.1
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148.20219	4.0
149.59526	3.0
150.49084	4.0
150.87254	1.1
151.37515	2.0
152.15906	2.2
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154.26506	3.0
154.35114	4.0
156.85806	3.0
157.19722	4.0
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159.12357	4.0
159.63222	3.0
160.19316	2.0
160.84196	3.0
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162.23308	7.1
162.60736	1.1
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165.8766	6.0
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174.58372	6.1
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1684.97156	6.0
1685.30249	2.0
1688.66272	3.0
1693.23108	3.0
1694.32129	5.0
1696.07581	3.0
1697.14307	2.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HGN
PEPMASS=413.325575
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -21.9849; buddy atomic difference: -2C, 2H); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HGN
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HGN
SCANS=1378
ADDUCT=[M+H]+
EXACTMASS=412.31827459
FORMULA=N/A
SPLASH=splash10-03di-0002900000-6f7691a453c388dfb63f
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
95.05461	45.0
121.10021	48.0
173.13069	21.0
185.08992	23.0
201.15706	18.0
208.06526	75.0
274.42349	30.0
276.28351	18.0
307.25778	36.0
313.27844	22.0
314.31866	22.0
315.13315	24.0
329.27954	20.0
341.21521	22.0
347.29477	22.0
351.27255	31.0
352.13223	37.0
358.32449	28.0
376.31223	38.0
390.19882	19.0
394.34735	24.0
411.14581	18.0
411.29785	27.0
411.32864	60.0
411.94449	28.0
412.29922	26.0
412.81	41.0
413.23196	18.0
413.2554	19.0
413.3222	702.0
414.32999	234.0
415.32639	98.0
416.33276	23.0
500.59872	25.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HGO
PEPMASS=413.327305
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -21.9832; sirius atomic difference: -2C, 2H); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HGO
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HGO
SCANS=1379
ADDUCT=[M+H]+
EXACTMASS=412.320005100796
FORMULA=N/A
SPLASH=splash10-015a-3923100000-9bc811162d081ff19d92
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive HF-X
IONIZATION=ESI
CHROMATOGRAPHY=LC
53.69072	770.5
55.0187	1569.4
55.055	9005.7
55.58922	625.4
57.03431	2612.2
57.07062	13522.0
59.04993	1081.6
59.06115	1782.0
64.97798	882.5
67.05492	14506.6
67.50318	782.6
67.58466	746.5
67.59895	768.5
67.61435	669.2
68.05836	819.1
68.74009	663.5
69.03428	1839.8
69.07059	26182.9
70.07394	1799.8
70.44067	776.4
70.51892	707.0
71.04976	4171.2
71.08619	9635.5
71.08796	791.4
72.08945	804.7
73.00987	765.3
73.04746	2923.6
73.06552	2980.7
73.51186	692.0
74.45342	904.9
74.96305	652.6
79.05482	5977.4
81.03423	790.4
81.07051	32798.4
82.07394	2350.5
83.04972	5275.3
83.08615	19850.8
83.11819	686.4
83.51913	662.9
84.08957	1287.5
85.02901	1574.2
85.06538	9549.1
85.10173	5772.7
87.04473	2319.2
89.06014	4571.1
90.97733	1250.9
91.05485	4581.1
91.05797	5279.5
93.07043	11673.7
94.0738	978.1
95.04983	2160.1
95.08604	43191.0
96.08945	3106.3
97.06532	10082.2
97.06865	1156.0
97.10168	19494.2
97.10508	1379.6
98.10504	1486.0
99.04453	9949.3
99.08096	5558.2
101.06013	5675.4
101.06284	543.5
101.82235	662.1
102.05579	745.7
103.04988	861.5
105.07028	7433.3
105.07339	640.5
107.04961	2102.6
107.08595	16659.8
108.08937	1331.1
109.06512	6030.8
109.10155	45132.2
110.10486	3503.2
111.04453	8310.6
111.08084	7629.2
111.1172	10360.3
112.0842	852.3
112.12044	1696.3
113.06007	7866.5
113.09646	2753.2
114.0738	802.3
115.03952	2219.5
115.07566	18035.1
116.33223	782.5
117.02831	688.7
117.03722	2020.7
117.07025	2310.8
119.0858	91617.3
120.0893	685.0
121.06538	3681.6
121.10143	30963.7
122.105	2555.4
123.04172	8324.7
123.08071	12112.3
123.11706	26961.6
124.12057	2956.5
125.02168	782.8
125.0599	6803.6
125.09621	7129.4
125.13274	3816.3
127.07545	5253.4
127.11194	4404.0
129.05486	3760.1
129.06999	977.3
129.0914	3189.9
130.04991	1017.2
131.03423	683.9
131.07066	1169.7
131.08562	6372.8
132.36378	822.6
133.06517	3248.9
133.08627	2552.0
133.10135	18432.2
134.10458	2015.7
135.04446	817.3
135.08049	6804.5
135.1169	21259.9
136.12025	2079.3
137.05688	3394.1
137.09616	13089.3
137.13252	13615.4
138.13623	1888.6
139.07538	5635.3
139.11191	6190.2
139.14803	892.6
141.09117	5701.6
141.12784	2106.0
143.07053	2536.5
143.08588	2547.2
143.10677	2095.3
145.10136	9897.5
146.10481	1572.2
147.08101	3475.3
147.11693	13174.3
148.12059	1455.0
149.09627	7108.6
149.13257	16058.7
150.13586	1809.9
151.07559	2422.1
151.11174	7815.3
151.14833	9095.4
152.1152	841.0
152.15144	776.3
153.05476	710.2
153.091	5130.1
153.12755	4532.0
153.16364	749.2
155.07056	1108.9
155.08543	1076.1
155.10677	6197.2
155.14323	1562.5
156.10959	959.8
157.08598	1053.5
157.10121	5404.2
157.12271	2469.5
159.08069	2133.3
159.11685	12073.1
159.12399	863.4
160.12057	1177.0
161.09619	3906.3
161.13252	11868.8
162.13583	1398.3
163.0755	1678.8
163.11206	5082.5
163.1481	11118.3
164.15157	1098.6
165.09122	4535.9
165.12747	4494.1
165.16353	4334.7
167.0705	1590.0
167.10661	4909.7
167.14319	2544.6
167.85941	661.5
169.08635	3087.5
169.10155	2772.3
169.12228	5879.3
169.15921	782.7
171.10172	1482.1
171.11708	5460.4
171.1385	1541.7
173.09656	3866.0
173.13258	8517.5
174.1362	1524.6
175.07556	995.8
175.11212	4424.2
175.14825	7834.0
176.15178	1169.0
177.091	2774.6
177.11343	1016.1
177.12759	4855.3
177.16396	7343.4
178.12965	869.2
178.16737	1074.8
179.06828	1786.6
179.10649	3098.4
179.14317	5283.6
179.17969	1928.8
180.14636	927.2
181.08435	2206.0
181.10179	1136.3
181.12262	3139.6
181.15913	2402.5
183.10196	2225.2
183.11716	3412.4
183.1384	2579.2
183.17416	689.7
184.10556	915.2
185.08125	834.7
185.0965	1552.7
185.13283	4577.0
185.15353	1254.0
186.13611	1055.1
187.11214	2669.2
187.14818	5354.0
189.09126	2081.4
189.11253	1372.2
189.12769	2700.9
189.16391	5979.6
190.16756	1174.1
191.0701	806.8
191.10678	2967.2
191.14336	2895.3
191.17952	6798.6
193.08507	2697.2
193.10115	1280.7
193.12244	2961.5
193.1588	3350.1
193.19559	2809.1
194.86244	763.0
195.10086	1531.2
195.11652	1761.5
195.13805	4663.7
195.17458	2066.9
197.07858	2116.7
197.11775	1194.2
197.13257	2815.8
197.15398	1935.9
197.19022	762.1
199.11188	1532.9
199.13306	964.1
199.14824	4095.6
201.09143	1400.4
201.12764	2060.2
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203.10666	1250.7
203.12874	1348.7
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203.17989	4737.6
204.18321	1267.3
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207.10027	2741.4
207.13864	1970.4
207.17441	2590.4
209.07855	6528.4
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209.18999	979.0
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213.09143	930.7
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217.19521	5121.2
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219.17468	1777.9
219.21127	1959.0
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223.09409	3892.1
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223.14862	1717.9
223.16954	2825.1
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227.14192	1452.5
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229.12166	994.2
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233.18962	1998.8
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235.13303	909.6
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241.12268	1499.0
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269.22699	1185.5
270.24304	1521.1
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273.1485	926.4
273.18585	1321.4
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275.23734	1051.7
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279.23215	1350.0
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362.31442	2165.4
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367.28415	18874.8
368.28766	3654.8
369.30002	1104.1
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373.27179	1914.5
375.3255	783.3
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377.30597	1675.4
377.34174	1524.8
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381.27777	1686.8
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382.27823	920.9
383.25977	3163.9
394.28226	1156.5
394.36954	966.1
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396.2608	806.5
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397.21594	1235.5
397.3093	3224.5
411.28687	1512.5
411.32938	5153.7
412.1687	1524.6
412.20187	5861.7
412.23734	2913.0
412.29034	5467.2
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413.15042	1415.9
413.17914	10476.0
413.21469	14511.1
413.24524	3590.8
413.26758	10300.7
413.30246	12645.8
413.32654	21523.3
413.37906	1533.6
414.18564	1289.4
414.21759	2461.9
414.26569	7359.6
414.30481	3788.1
414.32816	5498.5
414.34933	770.6
414.40833	2237.2
415.03632	7804.7
415.19485	2528.6
415.24002	984.9
415.28214	20467.9
415.32086	14242.0
415.3569	6483.1
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HGP
PEPMASS=413.339407
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -21.9711; sirius atomic difference: -3C, 2H, 2N, -1O; buddy atomic difference: 2C, 2H, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HGP
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HGP
SCANS=1380
ADDUCT=[M+H]+
EXACTMASS=412.33210717
FORMULA=N/A
SPLASH=splash10-03di-1656900000-1e6079889fea24a8b076
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
82.74311	20.0
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97.0632	392.0
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97.41685	56.0
98.06153	240.0
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109.41926	76.0
111.11234	436.0
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121.06561	264.0
121.09632	528.0
123.07851	348.0
123.12042	248.0
124.0354	212.0
125.05379	180.0
125.13161	472.0
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130.08118	116.0
131.26295	20.0
133.09708	340.0
134.10489	68.0
135.09671	272.0
137.05872	176.0
137.13263	160.0
137.94226	20.0
138.48451	20.0
145.09543	188.0
147.1153	376.0
149.13521	224.0
152.18294	20.0
155.14273	316.0
157.06284	256.0
157.2722	20.0
159.11786	188.0
160.11728	196.0
161.13132	504.0
163.11038	244.0
163.14438	344.0
164.11674	280.0
170.10732	168.0
171.06029	184.0
171.12009	280.0
172.10457	300.0
173.13246	340.0
173.51062	80.0
173.9561	20.0
174.15282	116.0
175.00853	180.0
175.1144	276.0
175.14796	280.0
176.14722	116.0
177.16374	196.0
178.90474	20.0
179.13617	184.0
179.17451	184.0
187.14256	328.0
188.08749	152.0
188.15022	196.0
189.13049	68.0
189.16058	164.0
190.11607	68.0
191.09871	356.0
191.14543	40.0
191.17732	264.0
191.98193	20.0
193.11853	176.0
193.832	20.0
195.10455	224.0
196.12225	44.0
196.22528	120.0
199.14915	168.0
201.16022	148.0
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BEGIN IONS
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COLLISION_ENERGY=30.0
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PI=Pieter Dorrestein
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HGR
PEPMASS=413.375145
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -21.9354; sirius atomic difference: -2C, 6H, 2N, -2O; buddy atomic difference: -2C, 6H, 2N, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HGR
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HGR
SCANS=1382
ADDUCT=[M+H]+
EXACTMASS=412.36784454
FORMULA=N/A
SPLASH=splash10-03di-0879600000-3324b96a7a1f099a8774
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HGS
PEPMASS=413.375111
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -21.9354; sirius atomic difference: -2C, 6H, 2N, -2O; buddy atomic difference: -2C, 6H, 2N, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HGS
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HGS
SCANS=1383
ADDUCT=[M+H]+
EXACTMASS=412.36781135
FORMULA=N/A
SPLASH=splash10-03di-1988600000-e34fc9bb5617eb87d9e7
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HGT
PEPMASS=413.375349
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -21.9352; sirius atomic difference: -2C, 6H, 2N, -2O; buddy atomic difference: -2C, 6H, 2N, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HGT
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HGT
SCANS=1384
ADDUCT=[M+H]+
EXACTMASS=412.36804924
FORMULA=N/A
SPLASH=splash10-03di-0759600000-c19a35640c896b0d445f
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HGU
PEPMASS=413.3756
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -21.9349; sirius atomic difference: -2C, 6H, 2N, -2O; buddy atomic difference: -2C, 6H, 2N, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HGU
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HGU
SCANS=1385
ADDUCT=[M+H]+
EXACTMASS=412.36830026
FORMULA=N/A
SPLASH=splash10-03dj-1978700000-4fe628082f3191985542
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

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PEPMASS=413.375865
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -21.9346; sirius atomic difference: -2C, 6H, 2N, -2O; buddy atomic difference: 3C, 6H, -4O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HGV
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HGV
SCANS=1386
ADDUCT=[M+H]+
EXACTMASS=412.36856543
FORMULA=N/A
SPLASH=splash10-03di-1797600000-4561a5c09917f12a1e5a
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
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END IONS

BEGIN IONS
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PEPMASS=413.376055
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -21.9344; buddy atomic difference: 3C, 6H, -4O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HGW
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HGW
SCANS=1387
ADDUCT=[M+H]+
EXACTMASS=412.36875539
FORMULA=N/A
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MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HGX
PEPMASS=413.376042
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -21.9345; sirius atomic difference: -2C, 6H, 2N, -2O; buddy atomic difference: 3C, 6H, -4O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HGX
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HGX
SCANS=1388
ADDUCT=[M+H]+
EXACTMASS=412.36874181
FORMULA=N/A
SPLASH=splash10-03di-1779800000-39fe0381628d9ea6c5cd
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HGY
PEPMASS=413.376278
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -21.9342; sirius atomic difference: -2C, 6H, 2N, -2O; buddy atomic difference: 3C, 6H, -4O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HGY
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HGY
SCANS=1389
ADDUCT=[M+H]+
EXACTMASS=412.36897822
FORMULA=N/A
SPLASH=splash10-03di-0889600000-d240e394959dd8bf7e53
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HGZ
PEPMASS=413.376319
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -21.9342; buddy atomic difference: 3C, 6H, -4O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HGZ
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HGZ
SCANS=1390
ADDUCT=[M+H]+
EXACTMASS=412.36901896
FORMULA=N/A
SPLASH=splash10-03di-0987700000-e64c855ef2bd4355bc86
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HH0
PEPMASS=413.376473
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -21.934; sirius atomic difference: 3C, 6H, -4O; buddy atomic difference: 3C, 6H, -4O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HH0
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HH0
SCANS=1391
ADDUCT=[M+H]+
EXACTMASS=412.36917341
FORMULA=N/A
SPLASH=splash10-03di-0779700000-e62128224aabdc286e9c
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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1939.52026	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HH1
PEPMASS=413.37662
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -21.9339; sirius atomic difference: -2C, 6H, 2N, -2O; buddy atomic difference: 3C, 6H, -4O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HH1
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HH1
SCANS=1392
ADDUCT=[M+H]+
EXACTMASS=412.36932029
FORMULA=N/A
SPLASH=splash10-03di-0789500000-e725ee7aced1be801660
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HH2
PEPMASS=413.376982
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -21.9335; sirius atomic difference: 3C, 6H, -4O; buddy atomic difference: 3C, 6H, -4O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HH2
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HH2
SCANS=1393
ADDUCT=[M+H]+
EXACTMASS=412.36968221
FORMULA=N/A
SPLASH=splash10-03di-1887900000-f93328901519e29f5a85
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HH3
PEPMASS=413.377161
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -21.9333; sirius atomic difference: -2C, 6H, 2N, -2O; buddy atomic difference: 3C, 6H, -4O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HH3
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HH3
SCANS=1394
ADDUCT=[M+H]+
EXACTMASS=412.36986087
FORMULA=N/A
SPLASH=splash10-03dj-0978600000-8b3fbc77f08264daaf7e
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=30.0
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FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
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INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
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USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HH4
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ADDUCT=[M+H]+
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HH5
PEPMASS=413.377433
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -21.9331; sirius atomic difference: 3C, 6H, -4O; buddy atomic difference: 3C, 6H, -4O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HH6
PEPMASS=413.377414
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -21.9331; sirius atomic difference: -2C, 6H, 2N, -2O; buddy atomic difference: 3C, 6H, -4O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HH6
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HH6
SCANS=1397
ADDUCT=[M+H]+
EXACTMASS=412.37011364
FORMULA=N/A
SPLASH=splash10-03dj-1978800000-f85683e6ccc830e417b0
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HH7
PEPMASS=413.377653
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -21.9328; sirius atomic difference: 3C, 6H, -4O; buddy atomic difference: 3C, 6H, -4O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HH7
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HH7
SCANS=1398
ADDUCT=[M+H]+
EXACTMASS=412.37035305
FORMULA=N/A
SPLASH=splash10-03dj-1977700000-e6d68648aa192504c251
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HH8
PEPMASS=413.378461
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -21.932; sirius atomic difference: 3C, 6H, -4O; buddy atomic difference: 3C, 6H, -4O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HH8
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HH8
SCANS=1399
ADDUCT=[M+H]+
EXACTMASS=412.37116092
FORMULA=N/A
SPLASH=splash10-03di-1898600000-6cfa9c5196953bd85da4
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
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PEPMASS=414.32
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -20.9905; sirius atomic difference: -3C, 1H, 1N; buddy atomic difference: -3C, 1H, 1N); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HH9
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HH9
SCANS=1400
ADDUCT=[M+H]+
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MS2_EXPLAINED_INTENSITY=N/A
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368.30151	5606.6
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382.23395	12563.8
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396.29236	19128.9
396.33566	2856.0
397.2724	9533.3
414.25015	11559.2
414.30194	34329.1
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HHA
PEPMASS=414.321259
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -20.9892; sirius atomic difference: -7C, -1H, 2F, 3N, -1O; buddy atomic difference: -3C, 1H, 1N); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HHA
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HHA
SCANS=1401
ADDUCT=[M+H]+
EXACTMASS=413.313958544922
FORMULA=N/A
SPLASH=splash10-0404-3923000000-bba497eb8aa2c1ffeecb
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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102.39365	1766.7
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116.07085	17480.7
119.0857	2823.5
121.10152	5494.2
123.08105	2673.3
123.11708	6991.5
133.10172	2636.0
135.11691	4934.3
137.13315	3796.8
142.02959	1698.1
142.123	12387.6
143.08488	1918.6
144.06573	28413.6
145.10114	2078.2
145.64651	1672.2
149.13286	3011.1
151.07576	1992.9
151.11226	3064.7
151.14774	3292.9
155.10695	1961.1
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159.065	1947.1
161.13254	2573.0
163.14673	1872.5
176.09187	22045.1
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189.12759	1993.3
203.10638	3124.7
232.16348	2101.9
240.48666	1634.9
259.16901	12360.4
260.17319	19640.1
267.19611	3113.0
298.16513	5655.5
305.13635	1735.1
312.31775	2019.6
317.56958	2747.9
329.2825	2519.9
333.27936	3399.9
337.30869	2835.7
347.29498	15564.6
361.30872	4526.8
365.30579	16081.0
379.31702	2894.0
382.22043	2465.5
383.31711	2210.6
397.33002	2897.3
414.31076	14520.8
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HHB
PEPMASS=414.349536
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -20.961; sirius atomic difference: -3C, 3H, 2N, -1O; buddy atomic difference: 1H, 3N, -4O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HHB
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HHB
SCANS=1402
ADDUCT=[M+H]+
EXACTMASS=413.3422363
FORMULA=N/A
SPLASH=splash10-0ik9-0921600000-339e4a3793289da1da25
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
84.04385	22.0
99.08127	23.0
119.06334	45.0
119.08606	18.0
122.06833	19.0
123.08132	23.0
150.065	20.0
151.07587	305.0
151.57005	25.0
152.08334	19.0
153.05852	45.0
159.11595	21.0
161.06096	20.0
161.1333	31.0
162.06741	25.0
163.14531	24.0
164.08366	21.0
177.08914	73.0
177.16766	19.0
189.09196	48.0
191.10406	53.0
191.12331	58.0
191.38841	23.0
201.1651	25.0
205.12321	24.0
213.15945	16.0
214.07614	34.0
225.16125	21.0
239.18294	30.0
253.20033	32.0
257.1991	26.0
272.16214	23.0
278.18982	23.0
314.28235	26.0
320.22873	26.0
322.26114	22.0
329.29031	27.0
337.24838	20.0
340.26871	16.0
346.32285	17.0
347.28778	25.0
356.22839	19.0
412.27493	20.0
412.37994	31.0
413.29105	29.0
413.33386	46.0
413.38477	20.0
413.60001	18.0
414.29489	63.0
414.3504	236.0
415.22504	30.0
415.2597	42.0
415.3537	101.0
415.61713	18.0
416.24341	31.0
416.52231	25.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HHC
PEPMASS=414.357242
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -20.9533; sirius atomic difference: -2C, 5H, 1N, -1O; buddy atomic difference: -2C, 5H, 1N, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HHC
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HHC
SCANS=1403
ADDUCT=[M+H]+
EXACTMASS=413.349941637836
FORMULA=N/A
SPLASH=splash10-014i-4902000000-4812c9e55d418da09dd1
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
50.65506	349.8
52.56086	320.8
53.40825	319.6
54.63191	348.5
55.01863	535.8
55.05497	1018.1
57.07056	3913.2
57.78043	285.8
58.00496	321.8
60.01513	295.1
60.28455	384.0
62.35057	379.7
64.20818	461.2
67.05475	3586.9
68.50137	358.5
69.07046	12109.5
70.07382	1781.1
71.08611	3427.7
72.94388	588.6
73.0289	1763.3
74.09698	389.5
79.0547	1930.7
79.25697	326.1
80.20429	429.7
80.36903	434.2
80.44588	401.5
81.07036	8720.7
82.07365	466.7
83.08597	8200.3
84.08935	833.8
85.10154	1773.3
87.04446	11109.6
88.50508	415.9
89.06003	1016.0
90.05355	564.5
91.05452	2596.7
93.07021	3615.4
94.07349	361.9
95.08585	9860.0
96.08906	658.5
96.53111	389.9
97.10146	7111.5
101.02357	9932.0
102.12798	601.9
105.07004	2558.2
107.08562	2299.6
109.06484	1934.0
109.1013	6246.8
111.04409	513.7
111.1169	4014.3
113.97278	412.5
113.97643	485.4
115.03901	42320.4
116.04235	1975.2
116.46221	418.1
117.06976	675.0
119.08557	3563.7
121.06471	2033.5
121.10119	4706.4
123.08031	3423.3
123.11684	3888.1
124.11983	418.6
125.09601	691.0
125.13232	959.2
131.0461	401.0
131.08583	1200.7
133.06488	527.9
133.08528	441.2
133.10097	4923.3
135.08026	857.7
135.11662	2911.1
136.12001	632.7
137.09569	800.0
137.13226	836.3
137.15436	474.8
139.07468	441.5
141.57645	362.5
142.70901	395.9
145.10066	2085.6
147.08005	989.3
147.11652	2445.8
148.08388	395.7
148.11972	605.2
148.86598	508.2
149.09576	940.5
149.13208	1807.3
151.075	13698.6
151.11151	388.2
151.14793	551.5
152.07832	875.4
153.09087	1638.3
153.32437	374.7
157.10046	517.5
159.11655	1947.3
161.09573	1717.4
161.132	2450.5
162.13518	602.5
163.11115	649.0
163.1478	587.5
165.09059	3268.5
167.10667	494.5
171.11639	864.3
173.09586	3959.3
173.13199	2093.1
174.09889	3994.5
175.10265	1654.0
175.11142	2791.4
175.14738	760.8
176.11473	2627.6
176.46768	409.7
177.09071	501.7
177.1179	893.9
177.12685	652.7
179.10645	947.4
180.8868	444.9
185.13226	601.5
187.14792	839.1
189.12697	594.7
189.16345	494.0
190.0943	551.8
191.10623	6004.5
191.14304	643.5
191.1785	638.9
192.10968	9255.8
193.11218	5225.8
193.12192	2151.4
193.19484	578.3
194.11424	461.7
199.14838	559.2
201.16359	692.2
202.62141	818.7
203.17929	570.8
207.13756	1850.7
211.14784	625.2
213.16357	694.5
214.12991	855.4
215.1429	1578.8
216.1469	734.0
217.14969	580.0
219.21027	616.4
225.22066	764.8
228.14584	460.8
242.16167	483.3
271.16754	418.7
276.60757	462.9
285.22061	1556.5
287.27203	2401.5
291.23074	459.1
291.76999	541.6
291.78491	459.8
296.36105	532.1
301.28827	2149.8
303.23178	689.6
311.27313	1907.1
311.60385	541.9
319.29868	6724.5
320.30228	711.6
325.28571	525.4
329.28299	2579.4
330.28641	578.4
338.32358	417.7
347.29303	15646.2
348.2962	2653.1
361.30969	806.7
366.3027	456.7
374.30148	509.7
379.29749	1580.0
384.04761	480.0
395.32172	3045.0
396.32291	1385.1
397.30865	3113.5
413.32593	1980.5
414.32803	831.2
414.37881	492.0
415.27966	936.0
415.30328	2506.9
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HHD
PEPMASS=414.357657
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -20.9528; sirius atomic difference: -2C, 5H, 1N, -1O; buddy atomic difference: -2C, 5H, 1N, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HHD
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HHD
SCANS=1404
ADDUCT=[M+H]+
EXACTMASS=413.350357380552
FORMULA=N/A
SPLASH=splash10-0002-2912000000-59f500ec65edb23ab481
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
75.04433	2223.4
79.05444	8274.9
80.26506	1657.2
81.07009	63106.1
82.07317	2122.1
83.08572	52002.2
85.06499	8569.9
85.10139	9252.8
85.33701	2103.9
87.05122	1914.2
91.05447	2949.8
93.07005	20256.1
95.04929	2508.3
95.08564	152583.7
95.19108	2040.3
95.54256	1783.1
96.08875	2924.3
97.06484	20241.2
97.10142	42795.5
99.04392	5561.3
99.08041	7096.4
101.06005	3438.1
103.75031	1925.0
105.07026	3927.5
107.08565	48528.2
109.06437	4160.0
109.09364	4997.4
109.10139	187150.3
109.10905	4509.4
110.1048	6411.6
111.04375	3022.8
111.08063	46915.7
111.11705	31700.4
113.05999	12707.9
113.09622	8245.3
115.07549	8897.2
117.05497	2781.9
119.08601	14283.7
121.10142	62603.5
123.08083	14256.4
123.10771	2835.6
123.11709	99760.0
124.11998	2090.3
125.09629	17533.1
125.12479	2050.3
125.1326	13689.4
127.07557	7261.1
127.1118	4467.7
129.09135	14588.4
133.1015	16274.2
135.08099	3335.8
135.11719	61759.9
137.09656	45744.7
137.13284	115063.3
139.07585	3256.5
139.1122	16722.5
139.14828	2440.5
141.09109	12218.9
143.10699	11039.7
145.10162	4236.2
147.1171	17346.9
147.85637	2405.0
149.09648	3707.7
149.1328	42712.2
151.11194	26379.2
151.14818	27778.3
153.09093	2626.6
153.12778	12790.2
155.10689	30981.4
157.12206	6659.0
159.1167	5471.1
161.09691	2722.2
161.13307	22502.2
163.11168	5855.1
163.14824	50258.4
165.12764	22158.2
165.16415	10165.3
167.10716	4051.3
167.14297	7181.2
169.12271	9639.0
171.10204	2727.6
171.13823	6222.5
173.13272	6300.1
175.11255	2243.5
175.14851	18607.1
177.12814	8392.2
177.14848	2563.6
177.16408	55259.4
179.14311	18381.0
179.18004	4993.7
181.12285	2975.5
181.15889	5286.4
183.13814	9476.4
185.11693	2299.3
185.15384	2398.5
187.14848	5805.0
189.16454	12626.7
191.14334	7032.7
191.17969	22973.3
193.15923	31376.9
193.19637	2466.7
195.13853	7265.8
195.17516	2276.5
197.1543	8156.4
199.16982	2881.1
201.16408	5223.3
203.17924	14702.2
205.15874	7890.8
205.19513	7074.9
207.13838	3080.7
207.17482	9972.0
209.15411	8616.0
209.1897	3311.5
211.16957	7055.3
213.18411	2857.4
215.1803	2589.2
217.19531	11046.2
219.17508	13456.2
219.21092	10225.6
221.19057	20662.1
223.16989	4144.6
225.18483	6006.0
231.21048	4316.0
233.1897	6734.6
233.33598	2200.9
235.20561	19519.0
237.18506	15612.0
239.19994	3661.2
247.2063	5186.2
249.222	4699.5
251.19994	6896.8
253.21689	4475.1
263.23621	3815.5
265.21506	3419.2
277.21579	2362.1
277.29013	2148.5
287.23724	2812.2
291.23221	4721.6
301.28796	3782.2
305.24762	3226.0
305.28293	3113.9
311.27359	7840.2
315.23245	4755.5
319.2659	3928.2
319.29846	15051.5
323.29556	3728.0
329.24741	4394.7
329.2843	44685.4
337.27423	3505.4
337.31055	11655.2
339.29062	4667.2
347.25977	6924.8
347.29456	250120.0
361.30975	13961.9
365.26831	2887.0
365.30545	32978.1
379.32111	15041.3
383.31537	28261.3
397.33545	11121.3
436.63641	2285.8
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HHE
PEPMASS=414.358124
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -20.9524; sirius atomic difference: -2C, 5H, 1N, -1O; buddy atomic difference: -2C, 5H, 1N, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HHE
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HHE
SCANS=1405
ADDUCT=[M+H]+
EXACTMASS=413.350823779297
FORMULA=N/A
SPLASH=splash10-014j-4917000000-f1663cb61abb2a8a30cc
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
79.05453	11102.0
81.07007	66578.2
83.04926	1340.0
83.08569	28944.6
85.06503	11585.0
85.10117	9886.7
87.04427	4540.5
90.65737	1324.7
90.7373	1203.6
91.05434	3160.6
93.07004	18418.6
95.08558	87177.6
97.06493	7709.1
97.1012	26162.2
99.08052	7291.6
101.05965	4767.3
105.06988	9503.7
107.08553	23251.8
109.10125	72231.3
109.1087	1749.1
109.42793	1221.6
111.08047	8824.0
111.11675	12569.5
113.09576	4987.1
117.06979	1242.7
119.08548	12575.4
121.10123	38672.1
123.08056	2593.0
123.11685	38148.3
125.09631	5710.5
125.13276	2156.3
127.11169	5354.4
129.05466	5699.5
131.08571	2672.0
133.1011	15835.8
135.08049	2797.6
135.11685	41783.1
137.09616	7187.8
137.13252	22515.9
139.11172	7746.6
141.09047	1688.2
145.10123	1752.7
147.08078	2031.5
147.11714	14941.0
149.09692	1848.0
149.13252	33274.5
151.11192	2585.6
151.14841	18611.3
153.1273	7194.6
155.10675	2074.2
157.10037	1956.2
159.11711	5942.5
161.13248	16113.7
163.11203	2538.5
163.14806	18907.9
165.12743	2752.0
165.16339	11063.2
167.10768	1777.5
167.14261	2865.1
169.12241	2419.7
169.15848	1844.1
173.1326	2262.7
175.14836	19022.1
177.16403	14114.4
179.14293	2607.6
179.17998	5461.4
181.15901	5254.3
183.13733	1561.9
187.14777	2216.7
189.16359	12325.1
191.17883	9923.3
193.15936	2361.0
193.19565	2909.2
195.13808	1617.6
195.17395	2370.6
197.15385	1520.2
201.16508	1723.4
203.17953	6509.5
205.19528	8403.6
207.1734	2107.6
207.21005	1424.7
209.15268	1726.8
209.19035	1621.9
215.16371	5170.2
215.18111	2337.2
217.14241	1463.2
217.19548	8211.7
219.21196	6453.5
229.17966	7956.1
231.15857	2686.9
231.21167	2010.5
233.18953	1743.5
235.20584	2704.5
237.18475	1831.0
237.22311	1638.8
243.19543	6466.5
245.22818	2220.2
247.20384	1671.6
249.18524	2908.1
263.20026	2353.7
263.23636	2862.6
265.21649	2316.1
268.26404	5735.6
291.23505	1999.2
291.26797	2674.0
293.24649	4651.8
301.28873	34498.8
303.30539	2609.5
305.24841	1852.3
305.28305	4873.5
309.27832	5102.2
311.27304	5500.3
318.2923	1481.7
319.26331	10985.8
319.29868	64450.7
321.31393	9773.1
323.29434	8053.5
329.28363	34224.9
333.24048	4636.9
333.27844	2405.6
337.27463	4484.9
337.30963	8938.0
346.28217	2820.9
347.2587	3744.1
347.29462	98249.4
351.28787	9158.2
351.32828	1521.0
361.31079	5530.0
365.30539	121864.3
379.32059	7461.5
397.32938	7468.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HHF
PEPMASS=414.357655
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -20.9528; sirius atomic difference: -2C, 5H, 1N, -1O; buddy atomic difference: -2C, 5H, 1N, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HHF
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HHF
SCANS=1406
ADDUCT=[M+H]+
EXACTMASS=413.350354607101
FORMULA=N/A
SPLASH=splash10-0002-2409000000-71429ae1b7a0be006078
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
77.04862	1431.1
79.05431	2458.1
81.07013	11762.1
83.04931	2630.5
83.08566	9666.1
85.06468	3012.8
93.07001	7684.5
95.08562	17664.9
97.06479	3200.7
97.10123	11861.0
105.06999	4739.9
107.08533	9891.1
109.06525	1700.7
109.1011	16093.7
110.50056	2154.1
111.08076	2671.8
111.11689	6181.0
115.07606	2271.9
119.08578	5054.6
121.06445	2015.8
121.10117	11186.8
123.0801	2548.5
123.11684	10327.7
125.0956	2061.8
125.13304	3199.4
133.10146	6977.4
135.11674	10080.0
137.09631	2525.6
137.13235	3812.8
139.11147	2390.5
147.08197	1923.3
147.11716	5414.9
149.13297	9148.3
151.11134	4103.6
151.14742	2026.1
161.133	5161.9
163.14804	3422.5
165.12784	4841.6
173.13246	2426.2
175.14844	4200.2
179.14342	4713.1
189.16367	2558.8
191.17967	2192.7
193.15898	4163.9
207.17436	3636.7
217.19507	1748.4
235.20627	4078.0
249.22131	3129.0
301.28897	9487.6
311.27441	2171.9
319.29959	35563.0
329.28418	7414.2
336.42612	1769.9
337.31021	4990.5
347.29456	197664.6
361.31042	2136.4
365.30469	16578.9
379.32153	9281.6
383.31683	13392.2
414.22733	2317.8
414.30365	2396.1
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HHG
PEPMASS=414.357544
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -20.953; sirius atomic difference: -2C, 5H, 1N, -1O; buddy atomic difference: -2C, 5H, 1N, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HHG
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HHG
SCANS=1407
ADDUCT=[M+H]+
EXACTMASS=413.350243945313
FORMULA=N/A
SPLASH=splash10-0292-3819200000-dd55591b2103309c6e02
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
77.38987	1125.8
79.05454	9494.4
81.07001	54915.3
82.07334	2568.3
83.04932	4820.7
83.0857	21577.3
84.04454	5229.7
85.06506	9945.3
85.10127	13816.1
91.05415	2709.1
93.06987	22725.4
95.08555	66157.1
96.08899	5435.1
97.06483	10831.4
97.09549	1969.9
97.10121	27994.4
99.08033	6077.2
105.06992	8600.4
107.08552	27277.3
109.06451	2688.8
109.10123	50917.5
110.10423	4194.2
111.04422	5141.7
111.08065	11449.7
111.11702	12876.6
112.12067	2208.3
113.05972	3054.5
113.09611	4868.1
114.29779	1152.9
115.07511	3015.2
116.07082	2139.8
117.06911	1384.1
119.08546	10614.6
121.06471	1822.6
121.1012	31281.2
122.1047	2624.1
123.08051	7986.7
123.11681	29717.5
124.11935	1373.7
125.06012	2188.7
125.09615	4921.2
125.13269	5431.5
127.07603	1386.8
127.11139	1580.1
129.0549	2710.3
129.09097	2662.8
131.08557	5591.3
133.1011	17044.0
134.10452	1602.3
135.08075	1252.3
135.1169	34585.0
136.11987	2768.3
137.09628	7186.2
137.13258	18415.8
139.07507	3092.5
139.11177	9893.9
141.12743	5002.5
143.10606	2058.5
144.06575	10157.5
145.10124	5871.9
147.11664	14500.0
149.09633	1601.2
149.1326	22855.5
150.05458	1954.1
150.13535	1669.6
151.11169	9305.6
151.14839	10149.1
153.09111	2006.2
153.1275	6944.2
155.10681	1788.9
155.14301	1589.8
157.10158	2070.8
158.08031	1757.5
159.11714	5882.1
161.1326	13414.1
163.11206	1749.9
163.1481	14924.7
165.12733	6777.6
165.16385	6405.4
167.10738	2273.1
167.14322	2954.3
169.12215	2268.6
169.15807	1872.8
171.11729	1540.7
171.13866	1726.1
173.13281	2879.2
174.09096	1780.9
175.14812	8650.8
176.09195	6535.9
177.12785	3086.3
177.16437	11727.0
179.14345	7264.0
179.17867	1419.4
181.12222	1784.5
181.15901	2457.9
183.1371	1509.4
185.15302	1480.1
187.14885	2216.8
189.16399	10754.0
191.14418	1551.5
191.17883	10134.4
193.12247	1644.6
193.15944	7908.2
193.19514	2185.5
194.08049	1347.0
195.13748	1916.6
195.17386	2971.2
199.14871	2346.6
199.16945	1818.6
201.16411	2605.0
203.17918	7497.3
205.1947	5792.5
207.17395	2904.6
210.07614	12950.8
213.16377	1833.0
213.18436	1661.6
215.17947	1960.7
216.10196	2533.6
217.19542	2191.5
219.17418	2225.2
219.21051	2577.2
221.15398	2537.4
221.19072	2522.0
223.16899	1546.4
223.20589	1837.5
225.18469	1529.3
227.20047	4881.5
231.21144	3100.3
233.18942	1470.5
235.16919	5236.8
235.20573	3036.4
237.22127	1709.8
238.88412	1330.1
239.16576	1682.4
241.21716	1858.3
244.09708	2306.3
245.22655	2377.5
246.11249	1709.2
247.2075	1709.9
247.24106	1660.6
249.1862	1636.4
249.22131	1701.5
258.11276	2632.2
263.20087	1593.7
263.23703	2421.1
277.21564	2759.5
278.13901	8784.7
282.14777	2492.4
287.27371	1673.0
290.1384	8287.1
291.23212	2314.1
295.26315	1900.3
301.28851	14172.0
304.2063	5977.5
304.27246	2848.7
305.25043	1263.9
305.28394	5577.9
311.27261	7537.7
312.16196	1647.3
319.29916	18401.3
322.21616	2831.1
328.30923	2164.8
329.28384	20188.5
332.1843	2618.6
332.26657	9043.4
333.27722	16307.4
336.29691	1737.4
337.30988	34606.5
342.96631	1336.6
346.20532	1649.4
346.3179	6087.2
347.29462	163716.1
350.21118	2011.1
350.27786	5016.7
351.28961	1635.6
354.24188	1496.3
355.28641	2239.8
361.30981	6397.0
364.22748	14946.9
364.32727	13161.3
365.30524	224228.7
379.32211	14930.1
382.23816	20517.2
383.31699	11198.2
397.32993	2841.2
408.88498	1701.7
414.26407	143017.3
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HHH
PEPMASS=414.357322
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -20.9532; sirius atomic difference: -2C, 5H, 1N, -1O; buddy atomic difference: -2C, 5H, 1N, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HHH
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HHH
SCANS=1408
ADDUCT=[M+H]+
EXACTMASS=413.35002212197
FORMULA=N/A
SPLASH=splash10-0fr2-5912000000-a344617875dbf5385de9
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
52.75478	366.1
55.01855	1848.4
55.05495	2492.9
57.07059	7974.8
58.07397	418.4
59.0498	359.9
60.05571	348.7
60.28514	494.1
65.15527	378.1
67.05482	8215.0
67.62332	335.2
68.46877	381.3
68.57919	398.3
69.07045	15002.2
69.07225	593.0
70.06567	883.9
70.07384	605.5
70.71693	431.5
71.04957	423.0
71.08607	6521.5
72.9447	615.0
73.0289	4970.1
75.94803	449.3
79.05473	1865.0
81.07032	13015.3
82.07355	493.0
83.04958	675.4
83.08593	12471.6
83.08819	712.3
85.02884	957.7
85.06529	444.9
85.10165	2906.2
87.04456	1966.9
89.05996	592.6
90.05469	573.3
91.05449	3301.7
93.07018	5697.7
95.08581	17857.7
96.08917	798.2
97.02857	526.5
97.06506	828.1
97.10144	18986.0
98.10485	894.5
99.04426	569.5
101.02352	39146.0
101.05994	1646.2
102.02684	462.3
102.12793	942.3
105.07005	2524.9
107.04944	1721.9
107.08569	5034.8
109.06502	627.8
109.10124	11795.5
110.10462	666.6
111.04414	2486.2
111.08042	658.9
111.11688	8347.9
112.12012	567.4
115.039	13656.5
119.03374	513.1
119.08546	10478.1
121.06474	3680.9
121.1011	6906.1
123.08023	1042.7
123.11671	7134.6
124.12029	567.6
125.09602	574.0
125.13237	3191.7
129.05453	469.1
131.08537	2282.4
133.06451	1762.5
133.1008	5007.7
134.10461	654.9
135.08018	2075.6
135.1165	4359.7
136.11998	635.3
137.05928	864.0
137.09581	19992.8
137.13223	2451.5
138.09924	1018.0
139.0751	924.2
143.08568	448.9
145.10083	1907.1
147.08005	3735.0
147.11632	3767.2
148.0835	432.8
148.86305	458.4
149.09596	952.8
149.13208	2550.7
151.0751	1935.9
151.11137	860.4
153.09087	791.1
157.10065	864.8
159.11635	2914.7
161.09578	645.3
161.13211	2459.5
163.11125	883.5
163.14774	902.1
165.09056	11507.5
165.12715	620.4
167.10638	515.7
171.11624	2883.5
173.13214	2004.1
174.1355	514.6
175.11134	2068.2
175.14745	2194.0
179.10646	1019.0
181.12196	564.3
181.52621	404.9
185.13271	705.1
187.14792	740.8
189.1273	774.4
189.16344	744.8
191.17877	617.0
193.12209	5325.1
193.19495	2103.8
195.11563	530.2
199.11189	391.7
199.14775	695.2
201.12704	476.5
201.16327	1549.7
202.62666	553.7
203.14236	548.0
205.19432	601.2
207.1376	4242.8
211.20529	2847.6
213.16391	614.6
214.21333	365.1
219.2106	891.0
221.15259	792.4
225.22107	396.5
229.1588	477.4
229.19521	621.0
229.216	549.9
233.22653	615.3
237.63672	399.3
241.19373	473.4
253.25253	3122.3
255.17403	600.1
263.23596	806.9
271.16879	1037.5
285.25793	556.8
287.2724	4120.9
288.27435	623.8
289.83664	466.6
291.78067	603.0
301.28818	5386.9
302.293	905.4
311.27292	675.4
317.36807	437.4
319.29858	12325.8
320.30161	2383.0
329.28278	4888.2
330.2868	2136.8
347.29312	19096.3
348.297	5147.6
359.27686	439.6
361.30902	1653.4
365.30402	6030.5
366.30811	711.1
374.30374	1503.7
396.33389	660.9
397.3089	2248.8
413.32333	1748.4
414.32684	746.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HHI
PEPMASS=414.357727
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -20.9528; sirius atomic difference: -2C, 5H, 1N, -1O; buddy atomic difference: -2C, 5H, 1N, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HHI
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HHI
SCANS=1409
ADDUCT=[M+H]+
EXACTMASS=413.350427050781
FORMULA=N/A
SPLASH=splash10-01c1-3925000000-ba4380c1889c72af390f
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
79.05451	17345.1
81.07007	90789.5
83.04919	5151.6
83.08571	46851.5
85.06488	20430.5
85.10132	25876.4
86.06019	3478.1
87.0441	6977.6
87.08059	2899.3
91.05417	11021.3
93.06998	32902.8
95.04925	6028.7
95.0793	3667.3
95.08556	129094.0
95.09176	2168.8
97.06493	10824.7
97.1012	38054.0
99.04398	5393.7
99.08046	13185.0
101.05982	4377.3
105.0699	19913.3
107.04884	2257.8
107.08549	43180.0
109.06487	7239.6
109.10123	108518.4
109.10883	4865.6
110.10435	2712.7
111.04399	4412.8
111.08041	14302.0
111.11687	25618.0
112.12037	2229.6
113.06002	7087.6
113.09608	8175.1
115.03873	2341.2
115.07544	4874.0
117.0697	3262.6
119.08562	17144.8
121.06503	4976.2
121.10123	64088.6
123.08036	8663.9
123.11681	71458.2
124.12099	2188.3
125.05968	3382.9
125.09608	14007.5
125.13223	5317.8
127.07533	3530.0
127.11182	7612.8
129.05531	4147.0
129.09189	2760.0
131.08543	9734.3
133.1012	28549.6
135.08057	8170.3
135.11678	49888.8
137.09641	12495.8
137.13251	38352.3
139.07527	4161.9
139.11165	11545.5
139.14856	3800.8
141.09088	5414.7
141.12692	5354.2
143.07025	5684.5
143.08513	2157.7
143.10666	3246.3
145.10095	10947.2
147.08057	4454.4
147.11688	28062.4
149.01778	2049.5
149.09592	7158.2
149.1326	44362.1
151.07506	5375.6
151.11156	8904.5
151.14822	29876.7
153.09114	6040.8
153.12775	10678.0
155.07053	1875.5
155.10674	6597.2
155.14259	3379.6
157.10109	4816.4
157.12257	3135.1
159.11656	12960.0
161.09647	3246.9
161.13249	26848.4
163.11217	5197.7
163.13483	2413.0
163.14822	30707.2
165.09088	5819.0
165.12775	10527.2
165.16373	10967.7
167.10616	6009.4
167.14299	9378.6
169.1223	4556.5
169.15884	3474.2
171.11708	4713.1
171.13765	2655.6
173.09669	2752.4
173.13188	11208.5
173.58542	2349.3
175.11131	2405.1
175.14815	21641.2
177.12778	4165.5
177.16364	22029.7
179.1071	6484.5
179.14296	7210.3
179.17935	7772.0
181.12216	5269.7
181.1582	7245.1
183.13823	5576.6
183.17503	2567.1
185.13239	5423.5
187.1322	3840.2
187.14787	6848.5
189.12706	2708.1
189.16368	19749.6
191.14301	6265.6
191.17964	16159.9
193.12186	5967.4
193.15852	6627.2
193.19479	7152.7
195.13757	4252.3
195.17447	3404.0
197.15402	3394.1
197.19049	2245.1
199.14864	4683.1
199.16887	4145.8
201.14798	5384.3
201.16435	5670.7
202.93568	2047.8
203.1794	15401.7
205.15912	2719.7
205.19528	11580.6
207.10155	6779.4
207.13817	4451.6
207.17415	5641.3
207.20985	4064.5
209.11615	2412.6
209.15347	5228.5
209.18935	3898.6
213.1635	3396.1
215.1627	3212.8
215.18048	4090.0
217.16078	2536.7
217.19487	5851.6
219.21074	7879.7
221.15341	5203.5
221.19014	5097.2
223.16832	4101.6
225.18604	2439.5
229.17935	6151.2
231.21146	4263.4
233.2265	3463.6
235.16965	9364.9
235.20515	5469.7
237.18509	5484.3
239.20038	2666.9
241.19446	3207.0
243.19583	7670.2
245.19289	2442.7
245.22606	5025.6
247.20625	4270.9
247.24207	3104.7
249.18565	16323.0
249.22055	5547.4
251.20105	7797.0
257.20996	12772.7
259.18958	2567.7
259.24142	4845.1
261.22165	7752.1
263.20093	5803.3
263.23669	5915.8
265.21613	6579.5
273.21982	2853.6
277.2157	8569.5
277.25226	3571.2
281.21649	2644.1
281.24686	10455.5
287.23639	2564.5
291.23239	5066.7
291.26791	6226.3
293.24796	4044.1
301.25574	3645.8
301.28854	48237.5
303.26794	2732.1
303.30466	5508.4
305.24759	20034.4
305.284	8236.3
307.26233	3946.4
309.27798	5620.4
311.27249	7655.1
315.23288	10163.8
319.26288	19009.0
319.29962	78828.8
321.31494	10495.1
323.29364	7869.8
329.24872	2610.9
329.284	40349.0
333.24277	75790.8
333.27863	5399.3
337.27289	9269.8
337.31058	13954.3
347.25803	10415.5
347.29462	111376.9
347.3302	1670.5
350.26862	4860.0
351.28891	5359.0
355.28336	2737.5
361.31003	4854.7
365.26874	13040.4
365.30551	168705.1
369.29724	3957.7
379.28055	3275.8
379.32251	8136.4
397.33197	7981.5
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HHJ
PEPMASS=414.3574
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -20.9531; sirius atomic difference: -2C, 5H, 1N, -1O; buddy atomic difference: -2C, 5H, 1N, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HHJ
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HHJ
SCANS=1410
ADDUCT=[M+H]+
EXACTMASS=413.3501
FORMULA=N/A
SPLASH=splash10-014j-3935000000-876748f772a88e8b345a
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
75.8934	1516.1
79.05469	9970.5
81.07041	49410.4
82.07349	2160.2
83.04976	4999.4
83.08613	22899.6
84.08974	2058.7
85.02859	1848.5
85.0653	6951.2
85.10172	6493.2
87.04427	2650.8
91.05482	5366.4
91.8721	1706.1
93.07027	15196.5
95.04955	26481.4
95.08599	62472.7
96.08952	4831.3
97.06531	6374.2
97.10164	19870.6
98.10481	3198.8
99.08077	5098.7
105.07019	9112.7
106.83463	1686.5
107.08577	22622.7
108.08923	2948.7
109.06505	5204.5
109.10145	46555.9
109.61305	1664.8
111.04445	4747.0
111.08051	13934.7
111.11691	11163.9
113.06009	5869.7
113.09655	3779.7
115.03914	1811.5
115.07614	2620.3
115.11256	1971.9
119.08559	14718.4
121.0647	2914.6
121.10133	35332.1
122.1046	2326.2
123.0807	5705.3
123.11707	31387.2
124.11965	3077.4
125.05989	5161.3
125.09624	9532.9
125.13265	3024.8
127.07574	2355.1
127.11179	4639.3
129.05531	2396.1
129.09103	3365.9
131.08536	3301.1
133.10117	16700.8
135.08096	4869.5
135.11679	29338.0
137.05998	10452.2
137.09602	6180.9
137.1324	18470.2
139.07578	3161.6
139.11169	5959.3
141.09116	2995.7
141.1275	2944.4
143.07019	2802.3
145.10152	6361.0
147.08075	2666.0
147.11664	16958.2
149.09628	5153.2
149.1326	18912.3
151.07573	7254.1
151.11174	6876.2
151.14807	10112.5
153.09132	7726.6
153.12698	5534.6
155.10651	4250.3
155.1432	2717.6
157.12262	2014.3
159.11684	8205.7
161.08151	3151.0
161.09596	2725.9
161.13205	11002.4
163.11211	5619.2
163.14801	17182.7
165.09108	10665.8
165.12744	9630.0
165.16428	7559.3
167.10686	5348.4
167.14334	2906.9
169.15811	2373.5
171.1161	2653.7
173.13255	6944.1
175.1118	3208.9
175.14767	9555.7
177.12764	3478.6
177.16373	8962.5
178.04979	4214.2
178.16864	2716.2
179.10596	10942.8
179.14247	4144.8
179.17986	3625.5
181.12184	3320.3
183.17494	2500.7
187.14803	4082.1
188.15051	2357.1
189.12752	4499.5
189.1642	9142.0
191.10652	2927.2
191.1432	4218.7
191.17958	8705.6
193.1227	7647.1
193.15884	4301.3
193.19521	2784.9
195.13751	2887.5
195.17294	1882.3
197.15253	2043.6
197.19106	2357.1
199.13235	2174.5
199.14922	2682.4
201.16382	2393.6
203.17972	9338.6
204.18184	2506.5
205.15918	3552.2
205.19582	6640.9
207.13771	9748.8
207.17401	3780.9
209.1537	4329.9
213.16455	2375.5
215.17989	1914.0
217.19453	3826.9
219.21088	3999.2
221.15402	5930.8
221.18994	3621.4
223.16788	3786.4
229.19606	3061.7
231.1756	3603.9
231.20889	2960.7
233.19014	2302.2
233.22655	2822.6
235.13248	2613.9
235.16898	5922.9
235.2061	2352.1
237.1844	2999.2
239.20044	15251.3
245.22762	2416.1
249.14755	24027.5
249.18504	12045.1
251.20039	2898.4
253.14413	4587.5
253.17801	1896.4
259.24219	3021.7
263.19983	3819.5
263.237	3055.4
265.21649	3027.2
267.19528	53418.7
267.26904	1990.9
277.2157	2866.3
279.23376	3149.0
286.25812	2216.4
291.23178	2455.9
293.24835	2677.3
297.29898	4917.4
301.25812	2200.0
301.28894	8521.6
304.27109	3762.6
305.24731	12911.4
305.28012	2866.4
311.27493	2433.8
314.25635	2683.7
315.23056	3748.8
319.26361	5487.5
319.29984	12719.9
322.28296	4203.1
329.24796	4063.2
329.28366	14119.7
332.26627	16414.3
333.24252	24869.8
333.27881	4132.6
336.29898	5151.1
337.30927	11372.0
337.45242	1839.4
346.2821	6032.2
347.25677	4882.8
347.29407	48533.2
350.27652	18851.6
351.25259	30041.1
351.29068	3784.2
361.31113	10798.0
364.22607	2530.4
364.33005	3905.6
365.26889	3407.2
365.30478	96151.8
378.29056	1839.7
379.31964	12177.6
382.23587	12250.5
383.31641	4679.6
397.33301	2716.5
414.26434	7661.5
414.31577	1737.6
414.3385	1955.6
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HHK
PEPMASS=414.357543
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=38.3333
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -20.953; sirius atomic difference: -2C, 5H, 1N, -1O; buddy atomic difference: -2C, 5H, 1N, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HHK
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HHK
SCANS=1411
ADDUCT=[M+H]+
EXACTMASS=413.350242962524
FORMULA=N/A
SPLASH=splash10-000t-9807000000-0db595ecea6087f7278c
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
55.05455	20662.7
57.07014	18016.1
66.08693	2000.4
67.05436	30805.7
69.06998	32505.0
69.81038	3268.4
71.04942	3149.4
71.0856	10891.1
79.05426	15162.3
81.0699	41904.2
83.04936	2808.3
83.08552	33396.2
85.10131	6282.9
90.62952	2594.8
91.05441	11524.1
93.07002	35848.8
95.08562	53552.5
96.0889	3958.1
97.06482	10996.7
97.10146	25806.9
99.08047	3507.1
105.06992	9382.0
107.08565	21849.1
109.10117	35222.8
111.08028	6886.5
111.11674	11244.8
119.08555	90295.4
121.10109	40281.9
123.08015	4117.0
123.11678	10252.3
125.09619	2827.7
125.13205	2511.5
131.08546	3360.0
133.10088	10629.5
135.11679	34293.4
137.09636	4349.0
137.13271	6763.7
139.11136	3626.1
147.11699	8415.4
149.13281	14331.5
151.11201	4739.6
153.30582	2142.4
159.1145	2299.6
161.13292	7105.4
163.14879	6649.0
165.12775	3854.6
177.16327	3482.9
179.14268	5253.8
189.16443	2781.1
193.15848	2585.1
205.19662	2137.4
217.19698	3076.0
221.19153	2358.6
245.22495	2770.7
249.21948	2659.8
301.28973	15814.0
305.2493	3249.4
306.94385	2882.0
311.27472	3955.1
319.30026	16109.4
329.28476	14748.8
336.32925	3030.6
347.2948	129332.2
359.45566	2430.5
364.32217	4113.4
365.30432	9638.5
379.31802	4268.4
383.31577	85019.8
399.11377	3910.1
414.29401	2847.8
415.14798	16972.4
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HHL
PEPMASS=414.357667
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -20.9528; sirius atomic difference: -2C, 5H, 1N, -1O; buddy atomic difference: -2C, 5H, 1N, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HHL
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HHL
SCANS=1412
ADDUCT=[M+H]+
EXACTMASS=413.350366906321
FORMULA=N/A
SPLASH=splash10-0a4j-2923000000-10906aaa50e10fa2837b
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
75.09995	2087.6
79.05432	13108.6
81.06563	3797.0
81.07007	49780.7
82.07336	4538.0
83.04933	6587.8
83.08569	21156.9
85.0289	2455.0
85.06487	15261.3
85.10139	4939.0
87.64011	2098.9
89.05986	7574.8
90.05487	2066.0
91.05414	9257.5
93.06985	26115.6
94.07289	2976.3
95.0491	8466.6
95.08555	61642.6
96.08895	3138.1
97.06486	16473.9
97.10113	14122.2
99.0442	7643.7
99.08048	11738.4
101.05943	5006.0
105.06998	14964.3
107.04905	6310.1
107.08559	33048.8
108.08902	3767.2
109.06479	11062.4
109.09393	4385.6
109.10116	50619.2
110.10449	3179.2
111.04389	4029.8
111.08041	15111.1
111.11677	11056.7
113.05972	5560.1
113.09612	8319.2
115.03898	4707.4
115.07519	10614.6
117.05462	1921.8
117.07003	4310.6
118.07285	2468.2
119.08554	22163.8
120.08819	2106.1
121.0646	15879.2
121.10122	34911.8
122.105	1900.7
123.08092	15122.4
123.11673	32300.1
124.08413	2091.9
124.12054	2576.5
125.05975	4566.1
125.09655	12862.6
127.07545	4027.3
127.11195	6724.7
129.05478	5486.9
129.07021	2819.4
129.09116	6639.9
131.08589	11036.8
133.06506	2760.8
133.08607	2796.9
133.1012	26156.5
134.23796	2278.5
135.0806	8496.0
135.11687	34286.8
137.09616	14926.5
137.13254	18124.2
137.8226	1967.8
138.60652	2060.3
139.07532	6041.5
139.11151	12233.7
141.06616	2563.5
141.09122	7220.6
141.12738	5678.7
143.07025	4444.7
143.08563	4221.9
143.10715	3307.1
145.06436	2964.2
145.10127	12066.0
146.10469	1872.7
147.08073	4903.2
147.11699	24609.7
148.17155	1957.0
149.05954	2996.7
149.09639	17340.0
149.13261	21521.8
149.35823	2127.3
151.07573	4361.1
151.11165	11746.9
151.14828	17811.7
153.09106	8040.2
153.12737	8972.6
155.06984	2281.4
155.10678	7171.5
157.10133	4850.9
157.12262	5515.7
159.07965	2968.1
159.11749	9980.1
161.09633	7509.4
161.13297	19251.1
163.11212	13662.7
163.14812	18808.0
165.091	9069.6
165.12752	15900.5
165.16388	5840.3
167.07022	4417.3
167.10698	6950.7
167.14296	6946.1
169.12276	5462.6
169.15813	2819.3
171.10275	2300.3
171.11667	9232.7
171.13808	3728.5
173.09428	2834.9
173.11945	2060.3
173.13263	9524.7
175.07553	3613.8
175.11186	8289.9
175.14798	17454.2
177.09161	3812.0
177.12756	8476.5
177.16373	12839.2
178.57945	1947.8
179.10672	7147.0
179.14297	10931.6
181.08624	2148.0
181.1225	9941.6
181.15916	2709.6
183.10176	2297.4
183.11723	2618.2
183.13808	18259.8
185.13232	7274.2
185.15372	4356.5
187.11247	3649.3
187.13228	2345.3
187.14833	5294.3
189.09196	3582.5
189.11209	2238.7
189.12782	6711.4
189.1637	8580.2
191.10658	4062.4
191.14264	5779.9
191.17964	10348.3
193.08578	2519.6
193.12282	4783.3
193.15875	7428.5
193.19577	2818.6
195.10117	2557.1
195.13803	4186.7
195.17397	2300.4
197.11775	3021.4
197.13435	3053.0
197.15346	5112.3
199.11211	2666.0
199.13181	2659.5
199.14964	5002.2
201.14906	5964.0
201.16481	3120.9
203.10699	3282.1
203.12616	3586.9
203.14349	5682.6
203.18005	7034.6
205.12302	2315.9
205.15985	2557.6
205.19504	7383.9
207.10109	4119.4
207.13814	9818.8
207.17514	3847.4
209.11684	4642.6
209.15392	4393.8
209.189	3683.0
211.13132	2298.0
211.15038	2934.9
211.1693	7018.0
214.14368	4035.4
215.14519	3554.5
215.16422	8873.4
217.1225	3023.8
217.19502	4003.4
218.06984	2219.7
219.17514	3487.9
221.15395	4758.8
221.18944	2904.4
223.16925	3385.1
223.20532	6443.6
231.13757	3011.7
231.21083	4971.4
233.19067	3645.2
235.13239	3533.4
235.16942	4737.7
237.1853	5940.2
245.1153	2262.4
245.15288	3280.5
245.17337	2753.0
245.2263	3347.9
249.18547	6446.5
251.16432	2386.8
251.2009	6147.5
255.17523	3478.9
261.18549	2881.0
263.19995	6233.9
263.2352	2106.1
265.21814	2912.9
271.1543	8949.5
273.18527	7939.8
273.21851	2738.9
277.21695	7524.5
279.19604	10480.3
279.23059	2473.9
287.20212	4647.2
287.23593	3532.8
291.23187	6088.4
291.26596	4071.5
297.20663	3201.3
301.21933	3959.2
301.25381	7751.8
301.28699	2754.0
304.23505	3307.6
305.21188	53101.2
305.24606	6200.4
307.22864	3214.0
307.26465	2581.6
309.276	2699.3
311.2374	4024.3
315.1983	3528.1
315.2301	9621.2
318.28653	2499.3
319.22665	4317.9
319.26303	38286.2
319.3009	5137.8
323.25742	3440.6
325.23868	2880.4
329.24759	23971.8
329.28436	4372.1
332.23004	4728.3
333.20746	3360.7
333.24359	7265.5
333.2782	2943.4
336.2612	3074.1
336.29776	2820.0
337.23654	7860.1
337.27368	17010.3
346.2821	13405.6
347.224	2211.1
347.25827	68537.2
347.29575	9374.1
351.21475	2359.3
351.25247	4109.2
351.28964	7550.0
361.31104	4540.4
364.25534	4746.9
364.29657	4015.0
365.26801	24690.6
365.30557	2313.1
379.28314	7832.1
379.32202	5936.4
383.27747	4544.4
397.29144	10703.4
414.22165	3032.6
414.3577	3283.9
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HHM
PEPMASS=414.357788
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -20.9527; sirius atomic difference: -2C, 5H, 1N, -1O; buddy atomic difference: -2C, 5H, 1N, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HHM
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HHM
SCANS=1413
ADDUCT=[M+H]+
EXACTMASS=413.350488085938
FORMULA=N/A
SPLASH=splash10-06ej-2914000000-64762e8a600f0114e257
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
79.05463	3641.4
81.07011	23982.2
83.04951	2871.4
83.08574	16565.0
85.06472	8274.9
85.10134	2780.7
85.48384	1804.1
91.05417	2444.4
93.07004	11615.8
95.04939	3903.6
95.0856	36908.0
97.06483	2892.9
97.10134	13557.3
99.08044	5502.1
101.06002	2928.9
105.06999	5004.5
107.08578	15546.8
109.06448	2348.7
109.10133	35460.5
111.04397	1912.4
111.08052	6283.5
111.11706	7453.6
113.05968	2991.8
113.09612	3046.4
115.07553	3286.3
119.08553	9815.9
121.06502	3673.6
121.10129	16505.2
123.08054	4087.8
123.11687	21396.3
125.09639	6642.9
125.13278	2669.1
127.07513	2839.9
127.11204	3635.8
129.05476	2552.4
131.08551	3229.0
133.10138	9652.5
135.08046	2605.8
135.11681	17188.9
137.09619	5118.0
137.13254	15381.4
139.07541	2401.6
139.11172	5433.8
141.12747	2424.1
145.10144	3840.6
147.08047	1939.6
147.11717	11358.8
149.09721	2235.5
149.13275	16169.7
151.07555	4382.8
151.11192	6611.1
151.14822	9134.1
153.09079	4513.3
153.1273	5910.3
155.10692	4690.3
157.10149	2298.3
157.12347	1994.6
159.11748	3682.6
161.13324	9960.0
163.11194	3207.2
163.14877	9747.9
165.09077	3215.6
165.12735	5467.1
165.16396	5034.8
167.10669	3534.1
167.14293	5091.8
171.11673	2472.4
172.92944	1830.2
173.13196	3586.3
175.11182	4579.9
175.14816	7117.2
177.1274	4168.6
177.16403	7578.8
179.08595	3640.7
179.10672	3223.5
179.14359	4663.3
179.17998	3123.0
180.08911	2954.0
181.12222	4168.6
181.15912	4045.9
183.11786	1969.8
183.13785	3103.6
187.14868	2880.0
189.12798	3017.6
189.16412	5324.9
191.14319	3312.4
191.17964	6952.8
193.12268	3724.8
193.15886	4050.0
193.19545	2021.6
195.13797	3650.7
195.17494	2721.6
197.11673	2029.0
199.14835	2726.9
201.16457	2652.2
203.17998	5627.9
205.19603	3860.8
207.10144	2169.4
209.15289	1986.3
211.16913	2055.2
213.16461	2704.9
217.19569	4762.5
219.17339	2562.1
221.15344	4596.2
221.1902	3280.1
230.60014	1744.0
235.16978	2812.5
235.20563	5173.6
237.18498	2202.6
245.19243	3211.3
245.2262	3412.3
249.18527	2548.0
249.22285	2734.1
263.20078	4206.6
263.23926	2559.8
265.21643	3224.4
271.15237	1869.3
273.25836	5051.7
277.21744	3094.0
287.2027	3956.6
287.23691	2281.6
291.23276	2275.3
291.26794	5419.1
301.25342	6268.4
301.28967	6387.2
305.21164	4839.7
305.2489	5379.5
307.23019	1933.6
307.26398	3488.0
308.29535	3931.2
309.27777	4045.3
315.23245	8184.6
319.22751	3038.8
319.26346	39072.5
319.30017	11471.5
323.29449	4284.9
329.24988	2967.4
329.28494	6153.6
333.24277	8602.0
333.28015	5367.2
337.23834	3901.8
337.27417	20028.5
337.31091	4803.8
347.25748	10187.6
347.2951	14235.2
351.28952	13301.4
355.28619	6289.5
365.26746	7901.5
365.30579	20620.3
369.30075	7945.6
379.28384	3373.0
382.23911	2481.0
414.35779	3561.1
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HHN
PEPMASS=414.35781
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -20.9527; sirius atomic difference: -2C, 5H, 1N, -1O; buddy atomic difference: -2C, 5H, 1N, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HHN
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HHN
SCANS=1414
ADDUCT=[M+H]+
EXACTMASS=413.350509883233
FORMULA=N/A
SPLASH=splash10-01ta-3951000000-6fc0b4ae2dc1c7e7b7a9
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
75.04429	32728.7
79.0546	3950.4
81.07002	32444.1
83.08564	28448.0
85.06508	3467.5
85.10101	2720.1
91.05447	3329.7
93.07005	12334.4
95.08552	102161.4
97.06477	13389.4
97.1012	24729.5
99.08053	4372.5
105.06979	4526.3
107.08561	19727.3
109.06517	4353.2
109.10123	69961.9
110.10426	1759.8
111.08047	21012.1
111.11669	11879.4
113.05967	3673.4
113.09608	5016.9
113.13248	3150.9
115.07533	4441.6
119.0855	13186.7
121.1011	23803.6
123.0804	8220.9
123.1169	26701.2
125.09608	7898.6
125.13248	3554.9
129.0905	4382.1
133.1013	18106.3
135.11674	22769.2
137.01784	4149.8
137.05988	15796.2
137.09627	21185.9
137.13246	33023.9
137.77512	2088.8
139.11147	4187.0
141.0912	4389.7
143.10614	3325.4
147.1167	8671.5
149.13269	20598.5
151.1115	9970.9
151.14781	12710.3
152.02452	1817.5
152.19211	1720.9
153.12839	3128.1
155.09558	2408.4
155.10652	14270.0
157.1227	3024.6
159.11694	2977.8
159.99164	1951.4
161.13252	3101.5
163.14801	15365.6
165.12776	2652.2
165.16315	2813.5
167.10701	1879.6
167.14384	2616.8
168.94571	1768.3
173.13345	2255.4
175.1481	65565.7
177.12753	3988.4
177.16388	22370.4
179.14301	6860.2
181.12346	1905.3
181.15692	1965.6
191.17912	6050.6
193.15857	53374.0
195.17442	9978.4
197.15285	2176.5
201.22533	1796.6
203.17986	3350.7
205.19534	2616.3
207.17505	2264.0
210.1853	194171.4
211.16876	17862.7
212.20146	18213.6
213.1852	1994.5
217.19588	3619.6
219.17409	6022.1
221.19049	3278.8
223.16852	2442.6
224.00394	2146.0
228.19586	100550.3
229.18028	7693.5
235.20619	5781.6
237.18442	3032.7
269.20963	2974.3
285.20596	9242.3
302.23196	5081.9
311.2735	3099.9
319.30072	3014.2
329.28394	17489.9
347.29453	68687.3
365.30557	8311.3
383.31512	6990.8
397.33221	4506.8
414.35736	5253.4
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HHO
PEPMASS=414.357911
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=38.3333
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -20.9526; sirius atomic difference: -2C, 5H, 1N, -1O; buddy atomic difference: -2C, 5H, 1N, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HHO
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HHO
SCANS=1415
ADDUCT=[M+H]+
EXACTMASS=413.350610923935
FORMULA=N/A
SPLASH=splash10-014i-7709000000-3299bea1e25fb1138084
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
55.01825	2675.4
55.05462	19407.6
57.03381	22251.1
57.07024	23997.7
58.06554	3158.6
67.0544	43399.5
69.07008	39586.2
69.8011	4381.9
71.04917	11500.2
71.08564	13704.0
79.0543	7937.1
81.06995	76162.4
83.04908	7244.7
83.08562	31338.6
85.06483	19680.1
85.10126	6490.4
91.05434	10278.5
93.07008	20657.6
95.04949	4071.8
95.08566	91315.6
96.0891	5241.2
97.06518	7288.1
97.10149	28902.5
99.08073	11728.1
100.52257	2989.9
105.07021	9957.6
107.08564	24519.8
109.06524	3324.4
109.10127	64792.7
110.105	3509.4
111.0442	5639.7
111.08063	3018.2
111.11694	10140.8
113.09679	6037.8
114.90108	2369.9
119.08569	118499.7
121.10139	25721.1
122.10436	3872.1
123.08012	3380.4
123.11685	32150.1
125.06024	3047.6
125.09634	5118.0
125.13297	4288.3
127.11161	4513.8
129.05487	3592.6
131.08525	5093.3
132.04132	2533.4
133.10094	9652.4
135.0806	3474.0
135.11684	19544.1
136.06216	3745.3
137.09583	4914.9
137.13283	10430.0
147.11726	10081.5
148.12137	2834.5
149.1329	12245.4
151.11261	3821.2
151.1488	6535.9
161.13264	4580.9
163.14847	8192.9
165.16478	4166.1
175.14906	3694.8
177.16357	4157.8
189.1637	5649.1
203.17931	2768.6
205.19438	4522.6
207.17392	2764.2
219.21083	3645.8
241.2169	8108.0
255.23306	3271.9
263.2366	5310.6
281.44385	2743.5
295.30173	3306.4
301.29007	9006.5
305.28299	3156.0
319.2995	29018.2
329.28595	12664.0
337.31082	148212.0
346.2843	4436.7
347.29486	55194.9
361.31155	6587.8
364.29361	15466.3
365.3056	304608.1
379.31903	4125.6
397.33298	4944.2
412.62366	2494.1
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HHP
PEPMASS=414.357992
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -20.9525; sirius atomic difference: -2C, 5H, 1N, -1O; buddy atomic difference: -2C, 5H, 1N, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HHP
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HHP
SCANS=1416
ADDUCT=[M+H]+
EXACTMASS=413.350691894884
FORMULA=N/A
SPLASH=splash10-014j-3907000000-603d38f0b81e7a34354a
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
81.06987	8399.7
83.08584	1851.2
84.04462	13923.1
85.06519	1925.7
92.77382	1063.2
93.07009	2682.9
95.08557	15355.5
95.66026	1084.4
97.10107	1191.9
98.06024	10506.5
106.28333	1263.1
107.08551	1977.2
109.10149	7939.0
111.11705	1795.6
116.07066	22752.7
116.55241	1073.2
119.08569	1534.1
121.10125	4759.2
123.11708	2485.8
125.0959	1106.6
133.10223	1533.2
135.11713	4692.4
144.06555	42719.6
149.13196	1289.5
152.71895	1219.7
152.74097	1291.4
158.08119	12756.0
159.06488	2758.4
176.09204	26585.3
205.07402	1180.1
209.15317	1051.0
221.74564	1042.2
259.8089	1158.4
284.9989	1207.4
291.47574	1230.1
301.2894	1980.2
319.29877	1637.1
329.28354	2303.7
337.30893	2687.8
347.29443	26216.6
364.32947	1478.8
365.30533	75608.1
379.32117	7196.1
414.32626	1929.3
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HHQ
PEPMASS=414.358163
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -20.9523; sirius atomic difference: -2C, 5H, 1N, -1O; buddy atomic difference: -2C, 5H, 1N, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HHQ
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HHQ
SCANS=1417
ADDUCT=[M+H]+
EXACTMASS=413.350862687925
FORMULA=N/A
SPLASH=splash10-03xr-2951000000-4ae1c50f88f141741b3a
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
75.04432	7797.6
77.50362	1653.6
79.05431	1378.1
81.07009	20778.7
82.15738	1462.4
83.04938	2982.7
83.0858	12714.9
84.0445	1690.4
84.51432	1815.1
85.06503	5045.1
85.10146	2624.7
85.83252	1489.3
87.04415	1969.4
89.05994	4180.4
91.0545	3988.0
93.06995	13025.2
94.06471	1821.0
95.04935	5195.1
95.08571	38396.9
97.00298	1721.1
97.06499	5111.3
97.10147	13818.2
99.08044	5163.4
101.05995	1654.7
101.07126	2811.2
105.06996	16319.9
107.08563	18566.4
109.06482	2535.6
109.10132	33089.3
111.04378	2430.5
111.08056	6678.9
111.11697	27409.2
113.05952	3154.1
113.09608	3809.2
115.07594	3902.0
119.0857	17622.4
121.06513	4059.8
121.10143	21812.1
123.08054	4177.9
123.11703	10462.4
125.09607	3125.9
127.07612	2455.3
127.11198	3389.4
129.0699	2379.5
129.12759	11401.8
131.08568	3816.4
133.10146	17831.1
135.08029	2776.3
135.1169	12442.8
137.09607	6093.8
137.13258	5050.4
139.07536	2818.3
139.11176	3014.3
141.09041	2312.4
145.10139	14922.0
147.0802	2922.6
147.11713	10070.3
149.09634	2279.2
149.13274	7802.2
151.11192	5678.0
151.1483	4538.1
155.10735	2256.3
157.10149	2263.6
159.11696	14031.7
161.13272	38256.5
163.11221	4508.7
163.14807	5156.0
165.09113	3101.2
165.12756	3080.1
165.16347	2259.6
167.10709	2260.0
167.14391	2155.3
169.12227	2711.8
171.1169	2336.4
173.13258	11065.7
175.14807	32634.4
176.09251	2825.0
177.12723	2538.2
177.16435	9333.6
179.14383	3711.3
181.12195	5460.6
185.25838	1978.7
189.1274	1959.4
189.16293	3766.6
191.17885	2154.7
193.15898	18595.6
195.17491	2529.3
201.14589	3676.3
201.16389	60414.2
203.17915	12218.6
210.16475	3661.5
210.1855	95170.2
211.16957	6876.5
212.20206	9187.5
215.98012	1855.9
219.17476	54656.9
221.18822	2335.8
228.19601	38756.8
229.144	2689.5
235.14838	2273.4
235.17	3180.9
237.1851	11033.0
247.16899	2132.0
250.27089	2010.2
255.19647	1876.9
271.1575	2292.3
281.48907	1759.7
285.20728	4854.2
296.11902	1831.9
316.01743	2514.0
329.24966	5320.5
329.28601	2046.3
347.29449	6319.4
365.26285	4352.3
365.30542	30861.7
387.69394	2446.1
396.33511	2338.6
397.27612	2174.6
414.27124	4279.5
414.32901	16330.4
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HHR
PEPMASS=414.358917
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=38.3333
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -20.9516; sirius atomic difference: -2C, 5H, 1N, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HHR
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HHR
SCANS=1418
ADDUCT=[M+H]+
EXACTMASS=413.351617236328
FORMULA=N/A
SPLASH=splash10-015a-9824000000-a67cd6fc4d3b621ab7fd
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
52.4291	2326.0
55.01836	2469.0
55.05467	12189.0
57.03381	6842.6
57.0679	3405.8
57.07036	26051.7
59.04939	2431.0
67.05453	29891.4
69.07015	26262.4
69.78972	3410.2
71.04922	8069.3
71.0857	9234.6
79.05433	9491.1
79.61303	2180.1
81.0701	60909.3
83.04938	3037.2
83.0858	31362.1
83.46918	2104.8
85.06504	21710.9
86.68711	1973.9
91.05463	8639.5
91.29847	2150.3
93.07034	18783.7
94.61111	2372.6
95.08589	69959.9
97.065	6001.6
97.10165	21853.3
99.08078	7110.4
105.07018	9618.6
107.08575	20575.8
108.36265	2033.9
109.10149	49526.2
111.08068	7536.9
111.11705	7965.1
113.09657	4142.5
119.08586	63623.2
121.10154	24323.7
123.11712	36275.4
125.09602	3920.6
127.11192	3108.9
131.08598	2439.5
133.10161	12261.0
135.08092	2761.9
135.11716	21894.3
137.13289	11216.9
139.11151	3954.9
141.12819	3309.3
145.10146	2587.2
147.11763	9059.1
147.12944	2028.6
149.13326	11873.6
151.07594	2440.9
151.11259	3320.5
151.14862	5536.0
158.16008	2015.5
159.11754	2370.8
161.13318	5500.9
163.14856	5704.0
165.12834	2848.9
165.16498	5532.3
173.13278	2512.9
175.14862	4643.4
177.16406	5480.7
179.18021	2876.2
187.13318	8675.8
189.16481	5403.5
191.18004	4259.1
200.56857	2117.3
203.18005	4646.0
205.19608	4008.3
206.78041	2320.6
215.16499	3004.6
219.21236	3273.8
221.19026	2841.8
243.19615	5548.6
252.30539	2569.4
257.21146	14081.7
259.23886	2300.9
261.32086	2081.0
267.23236	3445.4
281.24829	31101.6
281.27789	3551.1
287.2388	2584.6
295.26544	5179.5
301.28989	20365.4
309.27899	7082.5
313.20731	2648.6
319.30106	34648.3
323.29581	4063.5
329.28555	23058.6
336.2998	2648.4
337.31094	8381.6
346.28516	3518.3
347.29608	40730.1
351.32648	2367.3
361.31351	2562.4
365.3064	46816.3
373.18045	4185.6
414.18137	7710.2
414.3269	6870.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HHS
PEPMASS=415.255554
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -20.0549; sirius atomic difference: -7C, -8H, 4N, 1O; buddy atomic difference: -7C, -8H, 4N, 1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HHS
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HHS
SCANS=1419
ADDUCT=[M+H]+
EXACTMASS=414.248254199219
FORMULA=N/A
SPLASH=splash10-052k-0139431000-fa5d51a6d417afede094
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
104.31396	3.0
118.076	7.2
119.14819	26.9
120.06126	80.8
121.17236	29.9
122.03767	12.4
123.34113	59.0
124.05618	35.4
125.17394	46.3
126.08414	34.1
127.09005	23.1
128.28926	41.1
129.17953	379.3
130.07565	351.9
131.04816	102.2
131.99313	38.2
133.09036	359.9
134.15445	20.8
134.99783	46.3
136.06087	258.2
137.01314	88.9
138.08623	75.5
139.01129	20.4
140.12772	13.0
141.03912	240.4
142.1376	47.0
143.2455	99.8
144.05406	19.4
145.04466	126.3
146.19653	26.7
147.03555	806.5
148.155	155.9
149.09982	54.5
150.12032	37.0
151.10445	28.5
152.06097	245.8
153.08679	79.5
154.10802	40.0
155.08109	116.7
156.19186	46.4
157.07741	101.6
158.06787	225.3
159.11528	170.0
160.15199	56.5
161.11078	75.4
162.21606	5.9
163.17482	76.3
164.2018	35.0
165.0499	48.5
166.18701	64.6
167.11276	114.5
168.25821	44.9
169.12164	122.5
170.18033	102.8
171.15019	146.5
172.98709	374.7
174.08832	58.0
175.08542	1122.0
176.05518	295.8
177.13701	98.1
178.18881	52.0
179.19431	70.9
180.16675	99.6
181.11978	70.3
182.11118	55.1
183.24606	411.3
184.31349	105.8
185.17422	259.0
186.1835	161.2
187.07776	634.6
188.11566	67.1
189.12964	113.5
190.19897	45.4
191.15436	262.1
192.13324	71.6
193.18909	79.0
194.16949	39.9
195.20953	123.3
196.20966	80.7
197.1976	552.3
198.14546	168.1
199.19357	353.1
200.11174	143.3
201.1109	416.0
202.06056	57.9
203.11116	238.2
204.1274	322.2
205.1882	88.3
206.16447	67.4
207.13049	111.0
208.16896	40.7
209.12505	59.0
210.18956	71.3
211.15994	412.4
212.15683	164.3
213.12808	314.6
214.26236	67.6
215.13785	2794.9
216.12097	309.5
217.2146	79.4
218.21176	126.2
219.10535	536.0
220.20134	197.3
221.18155	299.4
222.22635	98.8
223.13609	49.1
224.17163	93.1
225.08728	188.0
226.06718	226.3
227.26231	270.1
228.14154	272.4
229.10577	1011.2
230.09164	729.5
231.09259	252.2
232.08948	99.7
233.17908	203.1
234.13849	136.7
235.1731	63.3
236.17572	57.0
237.21017	99.7
238.17218	91.4
239.14835	126.3
240.18304	230.0
241.07108	281.0
242.1452	229.2
243.14084	2642.5
244.13464	511.8
245.13617	198.4
246.13831	577.6
247.23169	186.7
248.12225	126.6
249.15839	295.1
250.3183	173.0
251.12225	288.4
252.16312	215.7
253.19949	147.5
254.13116	135.5
255.23538	290.1
256.15384	113.5
257.19919	180.2
258.22772	186.4
259.18054	475.0
260.20987	445.1
261.15842	226.3
262.03741	197.1
263.19702	233.8
264.15231	164.2
265.12604	313.0
266.20966	132.1
267.12253	937.2
268.12015	352.6
269.12439	349.0
270.28418	204.3
271.21109	198.4
272.18875	562.2
273.14252	186.7
274.29819	225.6
275.13708	143.6
276.20679	126.7
277.14505	204.8
278.1709	89.5
279.15271	148.1
280.20749	231.6
281.2547	156.5
282.15866	282.6
283.18362	458.9
284.21219	287.4
285.1582	323.2
286.20026	403.7
287.21298	356.3
288.15503	397.6
289.24301	201.8
290.23318	250.9
291.34875	182.2
292.22473	101.0
293.4014	220.2
294.3233	207.9
295.14407	597.5
296.26016	356.0
297.13281	204.5
298.18326	257.7
299.20334	294.3
300.21384	545.4
301.20761	323.8
302.15598	484.8
303.18341	237.5
304.15308	244.9
305.2869	152.2
306.2211	244.3
307.17322	232.0
308.35672	403.8
309.24298	287.7
310.1438	237.3
311.19794	201.4
312.11792	230.0
313.16769	299.5
314.19025	372.1
315.28766	459.0
316.18329	624.9
317.20914	717.0
318.20325	465.1
319.17935	180.2
320.22803	232.1
320.90182	406.0
322.01035	201.8
322.99158	206.3
324.14481	410.7
325.14557	319.9
326.16727	614.9
327.22217	466.5
328.19312	330.7
329.27817	539.4
330.32748	606.7
331.35754	201.3
332.37839	189.9
333.51428	780.8
334.2713	317.0
335.43588	239.4
336.34381	238.4
337.22635	332.4
338.12622	459.3
339.17093	301.6
340.36652	510.4
341.41049	450.3
342.2493	590.4
343.28564	620.6
344.18124	1864.5
345.2103	337.1
346.23621	131.4
347.29291	218.5
348.28342	227.9
349.13379	288.0
350.17166	419.6
351.19809	1020.7
352.36469	942.6
353.31149	677.8
354.1825	472.1
355.15405	777.1
356.2092	1091.8
357.41339	794.4
358.23175	1181.1
359.23474	936.4
360.27802	370.6
361.22415	756.5
362.37454	218.8
363.37964	193.3
364.83011	548.0
365.81726	937.3
366.99945	637.6
368.15823	736.8
369.12057	1895.3
370.04144	1156.3
371.18127	2868.6
372.24335	492.8
373.35172	512.8
374.40732	208.3
375.30139	353.7
376.24716	205.7
377.34058	602.8
378.36505	1459.7
379.19485	3277.5
380.07812	903.2
381.43253	330.8
382.45245	300.4
383.33844	737.1
384.34982	1147.5
385.44485	783.6
386.23801	996.0
387.16779	5777.7
388.16122	455.3
389.12296	585.5
390.03687	392.5
391.01266	367.3
392.04343	1367.9
392.67041	967.2
393.32837	1091.9
394.39154	491.8
395.595	594.7
396.26379	5595.3
397.19434	9629.2
398.27505	2788.0
399.51535	1021.8
400.37189	642.9
401.27264	784.0
402.78711	1806.0
403.75674	1245.5
405.44879	7719.0
406.4375	6813.0
407.48935	1957.1
408.42026	1521.2
409.36478	192.5
410.2785	23.8
411.22562	10.9
412.39923	3.2
413.01276	4.0
414.14987	47.5
415.02307	97.2
415.96902	31.7
417.79858	114.7
418.6192	1.2
419.35117	30.5
420.16541	63.6
421.47498	109.3
423.25479	293.0
424.34592	194.4
425.42715	111.6
426.65579	130.7
427.68906	98.5
428.42368	176.5
429.34787	229.6
430.13507	131.5
431.34314	279.2
432.24561	282.4
433.32126	310.4
434.46191	135.4
435.33701	60.3
436.33429	65.0
437.29871	376.1
438.28696	111.4
439.49799	230.0
440.39087	152.5
441.30875	317.3
442.43503	449.9
443.56616	591.8
444.25226	353.5
445.54382	82.0
446.38358	219.4
447.07242	235.5
448.22324	308.2
449.35071	89.2
450.39481	148.6
451.37262	268.6
452.22232	179.8
453.18387	186.3
454.24084	262.2
455.06854	273.9
456.05206	429.6
457.23349	267.3
458.35538	335.3
460.22128	704.2
461.00327	161.6
461.96045	217.3
463.13107	72.3
464.37073	382.1
465.12146	155.4
466.59424	150.3
467.46265	144.6
468.41544	98.8
469.27267	410.1
470.55249	448.6
471.37112	475.1
472.37546	475.2
473.35229	257.9
474.3092	461.2
475.25409	168.1
476.51196	159.4
477.46957	212.1
478.88535	222.2
479.84265	212.1
481.19162	172.6
482.14746	140.2
483.42361	304.3
484.30411	299.6
485.4024	335.6
486.36032	359.2
487.3902	269.6
488.43594	345.4
489.45609	168.2
490.60153	191.7
491.58859	210.7
492.35507	67.1
493.47968	81.1
494.63434	86.1
495.42703	58.3
496.28113	62.3
497.39951	227.3
498.54401	356.0
499.45319	446.0
500.46829	161.4
501.49686	136.1
503.19858	857.9
504.37482	272.8
505.1915	259.5
506.36337	213.2
507.45587	298.0
508.41226	194.7
509.66949	220.8
510.59485	144.5
511.78506	236.2
513.22693	218.2
514.33795	271.1
515.66772	178.1
516.4837	178.6
517.51398	132.9
518.50214	207.5
519.5097	827.4
520.53937	378.4
521.38013	167.8
522.25861	158.1
523.32324	125.9
524.55096	119.7
525.33093	141.7
526.34363	180.5
528.13635	1017.4
528.84747	872.3
529.935	286.3
531.17194	319.3
532.25049	96.7
533.33295	1168.9
534.3399	896.0
535.36578	222.1
536.57806	397.9
537.37335	289.1
538.48926	261.6
539.50208	317.3
540.45087	358.6
541.37878	184.6
542.43939	281.4
543.3089	122.2
544.30847	123.9
545.31744	131.6
546.38416	92.8
547.51892	181.0
548.38983	470.9
549.36169	318.7
550.27344	195.1
551.35815	263.2
552.42743	175.3
553.34589	140.7
554.43549	288.1
555.40027	136.8
556.41248	354.0
557.37885	440.9
558.20984	128.6
559.17078	136.3
560.07092	140.8
561.40369	253.7
562.22125	39.9
563.09216	81.4
564.15436	206.6
565.12781	122.7
566.2265	248.1
567.4234	152.1
568.38025	388.1
569.31641	467.5
570.39752	270.2
571.33197	303.3
572.20258	97.0
573.06891	85.8
574.21423	29.5
575.16125	95.7
576.09753	43.8
577.45404	51.8
578.4411	126.6
579.51147	48.2
580.38922	67.1
581.44928	180.5
582.46118	233.6
583.38409	348.5
584.36755	405.1
585.40009	331.8
586.54327	368.6
587.39117	8598.2
588.3924	2119.2
589.44214	105.3
590.51196	112.6
591.37708	37.3
592.60052	69.3
593.52173	83.4
594.35828	91.6
595.38177	129.2
596.43713	52.6
597.41559	239.7
598.39001	449.9
599.40875	226.6
600.3111	1341.4
601.31116	345.5
602.39636	404.5
603.38239	239.3
604.27057	106.5
605.22559	47.4
606.30737	43.5
607.68872	80.1
608.45056	119.9
609.37042	734.1
610.39276	280.7
611.53503	192.7
612.49194	142.8
613.33875	134.0
614.24738	78.6
615.17224	41.5
616.35028	306.2
617.341	191.2
618.33673	148.5
619.31372	60.1
620.56335	71.4
621.35931	27.7
622.38568	32.3
623.28595	17.5
624.45355	43.8
625.51825	46.3
626.34796	65.5
627.31433	66.9
628.34821	101.0
629.39825	67.6
630.42279	22.3
631.41736	197.7
632.45972	74.0
633.51355	60.1
634.44745	79.7
635.55304	39.7
636.51984	35.8
637.35272	41.9
638.34045	107.1
639.33582	146.3
640.5141	149.7
641.51416	84.9
642.35266	73.8
643.46521	82.7
644.29407	57.7
645.19098	40.3
646.11646	27.3
647.18799	42.5
648.33276	36.9
649.44983	66.6
650.37512	20.7
651.55273	14.8
652.34222	10.0
653.29095	214.3
654.38885	90.0
655.33478	185.0
656.39288	572.0
657.43951	141.4
658.32941	55.3
659.30835	22.8
660.44379	197.4
661.38751	20.0
662.3335	41.3
663.38647	57.7
664.3689	309.8
665.37866	188.3
666.34796	148.4
667.54944	44.5
668.46484	30.5
669.45166	126.8
670.47986	41.0
671.55707	76.8
672.78284	34.8
673.43927	11.3
674.43964	47.2
675.35889	50.3
676.47803	28.6
677.42731	9.1
678.55841	17.8
679.51141	39.2
680.49255	104.5
681.3634	257.5
682.31628	310.9
683.34265	663.1
684.34497	599.0
685.31012	52.9
686.07196	12.2
687.5108	15.4
688.49121	11.1
689.46497	31.3
691.43713	13.2
693.54333	13.9
694.89648	20.5
695.60651	35.3
696.47144	53.9
697.51392	158.6
698.38831	204.0
699.46521	109.3
700.45081	115.0
701.37354	67.9
702.33252	98.5
705.97614	41.3
706.69666	27.7
708.69281	30.7
709.52618	6.8
711.3573	6.0
712.25586	29.2
713.74158	25.0
714.36298	219.8
715.40771	441.5
716.43372	2581.9
717.42517	824.5
718.56873	8.9
719.27209	9.2
720.50024	3.8
721.4494	7.8
722.23578	7.8
723.7616	37.3
724.50848	22.0
725.48572	27.2
726.40784	47.8
727.591	48.3
728.49707	36.8
729.3576	19.0
730.4082	81.8
731.45441	30.5
732.60956	15.6
733.43848	12.8
735.04462	30.6
736.31537	16.2
737.34937	3.6
739.47638	6.1
740.51984	13.2
741.43091	20.8
742.61169	18.3
743.61078	3.0
744.39917	12.2
745.44086	11.3
746.63116	9.7
748.3103	7.3
753.42828	16.2
755.58826	10.7
757.74597	5.5
758.57721	3.2
760.50128	12.8
761.34955	12.8
763.53687	9.1
766.54633	5.2
767.28418	19.9
770.42993	4.8
774.35211	6.0
775.59064	16.7
778.35858	21.1
783.61139	2.9
787.57135	9.3
788.43628	14.8
790.4411	3.5
793.5047	6.4
794.3139	4.4
795.35712	9.1
797.52649	2.5
799.04694	8.5
800.34686	11.3
804.20728	17.0
805.44861	155.8
806.42224	131.1
807.31335	159.7
808.49689	76.5
809.21875	23.1
812.59808	8.6
819.75867	3.1
823.71948	14.4
827.52661	8.5
830.64197	8.8
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HHT
PEPMASS=415.288931
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -20.0216; sirius atomic difference: -4H, -1O; buddy atomic difference: -3C, -1O, 1S); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HHT
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HHT
SCANS=1420
ADDUCT=[M+H]+
EXACTMASS=414.281631397924
FORMULA=N/A
SPLASH=splash10-014i-5911100000-23344fb319f315589c3f
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive HF-X
IONIZATION=ESI
CHROMATOGRAPHY=LC
55.01872	4855.4
55.055	91401.5
57.03457	5199.3
57.07059	38485.4
58.06589	5970.2
59.04974	6861.8
59.06131	5675.0
59.16296	5857.8
61.52271	5572.1
63.0233	4551.5
65.45412	5381.4
67.0549	35492.2
68.27482	6316.1
68.2943	5016.5
69.07059	87029.4
70.30437	5277.7
70.42274	5999.6
71.04981	12028.6
71.08617	27761.8
73.04755	20648.9
73.06543	34804.7
73.57327	4430.2
73.84639	4739.3
74.46119	6151.1
79.05499	16878.1
79.29252	5321.8
81.0705	89081.1
83.04984	19022.2
83.08611	136520.1
84.08952	6017.2
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263.23633	8123.2
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303.26846	5890.0
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317.2471	9890.5
321.27893	7762.6
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333.27924	14995.2
335.1792	5153.3
335.25864	8442.4
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344.9772	16104.1
345.97562	6241.5
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348.29803	9099.9
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350.27673	13909.2
351.23575	16168.5
352.14658	5148.7
355.26425	7874.2
363.28946	7761.1
365.30685	5791.6
367.28455	12302.8
368.58716	6038.0
379.31998	5969.4
383.26111	37018.6
383.28928	6932.9
384.26266	7131.3
384.29007	8285.2
397.31076	13920.7
413.2998	9214.6
413.32635	16403.8
414.26987	11383.1
414.30371	20218.4
414.33322	7616.2
414.40613	6251.9
415.0369	8286.7
415.2854	69381.8
415.32016	36301.8
415.35632	14181.5
416.28766	12995.5
416.31934	33314.6
416.35211	10792.1
416.42426	10528.2
417.29749	26243.3
417.33752	12801.9
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HHU
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
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SPECTRUMID=GNPS2LIB00000009HHU
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HHU
SCANS=1421
ADDUCT=[M+H]+
EXACTMASS=414.29708170531103
FORMULA=N/A
SPLASH=splash10-001j-6910000000-80da674520dc99996043
MS2_EXPLAINED_INTENSITY=N/A
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71.08625	10483.5
73.0655	2598.2
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81.07607	1823.7
83.04971	4684.1
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111.04461	5799.4
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153.12813	6052.4
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157.10146	4039.7
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171.01433	10051.2
171.10233	1528.8
171.11729	3659.6
171.13785	1888.0
173.09607	2038.1
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175.09613	3993.7
175.11201	2212.7
175.14795	3625.2
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177.16373	3681.0
178.03654	1146.9
181.15887	6217.0
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185.13326	2637.4
187.11125	1953.9
187.14825	2950.2
189.09201	2222.8
189.11188	14108.2
189.12863	2009.2
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191.17982	3579.4
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195.13831	1747.1
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197.06468	2012.5
197.13205	2937.9
199.14749	3384.5
201.16446	1828.1
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203.12686	7951.4
203.1786	1314.8
205.12396	1389.6
209.15279	1431.6
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218.41695	2733.8
218.4436	6638.1
223.14842	1483.2
225.12677	1195.5
231.15836	2878.6
239.17952	2389.7
243.19716	1391.9
245.17473	3026.2
259.19003	5760.7
285.18396	1863.4
289.21628	1630.3
303.20551	1375.9
311.27554	1162.3
319.26419	2104.3
329.2851	1611.3
334.28305	1789.1
344.9783	1464.4
347.29654	7185.8
365.26956	2033.5
379.31989	2340.2
397.3063	1473.0
415.27811	9283.1
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HHV
PEPMASS=415.356092
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -19.9544; sirius atomic difference: -4C, 4H, 4N, -2O; buddy atomic difference: 2C, 4H, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HHV
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HHV
SCANS=1422
ADDUCT=[M+H]+
EXACTMASS=414.34879172
FORMULA=N/A
SPLASH=splash10-03xr-0223900000-f3b6e5dc69f88c51cccf
MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
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1975.58374	20.0
1986.28955	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HHW
PEPMASS=415.356952
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -19.9535; sirius atomic difference: 2C, 4H, -3O; buddy atomic difference: 2C, 4H, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HHW
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HHW
SCANS=1423
ADDUCT=[M+H]+
EXACTMASS=414.349651978105
FORMULA=N/A
SPLASH=splash10-06dj-3910000000-cb4b9235d2dc08ecd673
MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Thermo
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213.16367	7699.3
215.18042	18815.9
219.17456	8766.2
227.1801	12049.4
229.19608	14637.6
243.21034	9610.7
245.18936	14150.0
245.22768	8591.7
247.20618	6326.2
247.24113	28272.1
249.18495	6140.3
257.22733	23095.3
261.22141	8011.2
263.20148	19635.3
271.24194	26786.7
273.22296	6570.1
275.23734	53529.9
291.23376	6037.1
315.26965	14882.2
329.28726	11685.9
333.27829	6272.4
341.28668	7660.3
345.31683	14137.4
347.29416	12042.4
359.29724	9753.9
379.3367	29202.3
391.76581	5740.3
397.34631	106612.3
415.24472	8457.4
415.35864	212464.6
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HHX
PEPMASS=416.388893
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.41
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -18.9216; buddy atomic difference: 2C, 7H, 1N, -4O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HHX
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HHX
SCANS=1424
ADDUCT=[M+H]+
EXACTMASS=415.381593127441
FORMULA=N/A
SPLASH=splash10-00lr-1319400000-fd4e269ba1e57d559383
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
61.98151	203.6
77.00363	274.9
86.04776	44.7
101.04164	97.5
102.03812	54.3
103.01986	163.2
109.1109	20.0
111.0397	73.8
119.06226	269.2
119.1022	16.4
127.05479	143.9
131.05298	85.0
132.08154	13.3
133.06985	30.1
150.09753	124.7
159.08012	32.4
164.11339	236.4
164.1608	9.0
164.97215	33.2
169.11702	109.9
169.14076	16.1
171.06203	37.0
171.162	7.0
181.15692	80.5
199.20026	16.2
203.94704	153.0
220.97699	54.3
230.10509	23.3
239.09929	61.5
240.1416	70.7
241.15126	18.1
250.21089	132.4
262.89246	113.5
275.10583	76.7
278.29758	25.0
279.23105	103.8
296.96671	39.7
297.25592	126.9
302.10782	99.1
303.07938	104.5
303.46106	14.2
307.2464	60.1
307.48901	27.3
310.28796	33.3
312.27252	30.2
324.3074	26.0
329.28912	54.2
330.22308	7.0
335.73996	5.1
341.34756	36.1
346.31479	261.0
346.37604	10.8
347.30054	80.4
348.2067	9.0
353.23508	87.2
356.9437	28.5
359.20682	14.1
360.32767	86.1
366.35626	130.2
371.22021	47.4
382.96292	8.7
384.18622	8.3
384.26263	193.0
384.3663	2277.7
384.42694	139.1
384.56647	28.0
384.59384	24.4
384.71606	26.2
384.7916	34.5
385.00433	51.5
385.22855	21.4
385.28384	16.5
385.36914	92.8
395.28668	59.1
398.33887	86.1
398.37512	375.2
399.22787	52.0
399.32587	40.4
414.17517	14.0
416.21503	90.9
416.30112	298.1
416.39038	1586.3
416.52652	14.1
416.67429	50.4
417.00897	15.5
417.12897	60.6
417.20767	18.3
417.25723	91.2
417.27939	51.6
418.24463	19.1
493.68201	55.5
512.31958	108.6
530.33685	136.4
608.46527	18.6
810.51361	10.0
1079.79248	32.0
1185.20142	31.8
1552.51221	53.1
1567.37219	12.6
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HHY
PEPMASS=416.38942
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.41
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -18.9211; sirius atomic difference: -3C, 7H, 3N, -2O; buddy atomic difference: 2C, 7H, 1N, -4O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HHY
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HHY
SCANS=1425
ADDUCT=[M+H]+
EXACTMASS=415.382119555664
FORMULA=N/A
SPLASH=splash10-001i-1319200000-1fed1e4fb3a238ac5a1d
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
57.06817	120.5
73.04508	25.3
84.96317	125.6
85.09858	235.9
91.00067	165.8
91.019	167.4
95.08144	88.9
97.10361	100.6
97.12474	17.2
105.03384	114.4
105.05133	23.2
114.07206	244.0
115.05591	76.1
117.03237	69.0
119.04984	39.5
129.05345	91.2
131.05063	195.3
134.93764	76.2
135.11482	155.1
138.17291	34.1
149.11549	59.5
150.09109	122.5
158.72507	8.3
164.04115	75.2
164.08664	176.8
171.11646	99.0
184.10934	74.5
201.16251	98.3
241.15848	101.3
241.18231	31.0
251.17473	71.1
268.0864	183.3
268.15903	6.1
278.21143	51.2
278.24524	9.3
280.40341	30.7
283.23474	25.8
285.23914	6.0
295.56293	27.4
295.66235	24.0
296.19431	113.1
297.25995	56.3
306.23532	128.8
307.19772	21.0
307.24631	249.1
308.98801	6.6
309.2233	55.2
310.28888	21.6
311.2738	29.1
327.10529	33.1
329.28561	120.1
338.17737	78.2
338.94611	126.8
339.19083	31.5
339.73792	11.0
346.30942	122.1
347.29315	62.5
349.16373	72.6
352.16705	162.0
353.23419	374.6
360.19446	8.1
366.14581	81.8
366.35172	205.6
367.13916	36.2
367.80585	22.3
371.18597	26.8
371.22653	320.0
381.19025	78.3
382.09787	7.1
384.24918	102.6
384.32477	68.9
384.36511	1753.1
384.4599	14.1
384.56128	7.2
384.60852	30.2
384.78107	30.5
385.08609	26.8
385.19489	45.6
385.23596	47.4
385.36603	54.2
385.85675	8.0
398.25989	37.9
398.38037	318.2
398.45688	5.0
399.23547	11.8
399.3858	15.6
415.41995	81.3
416.26843	81.5
416.34857	66.1
416.38748	546.0
416.47684	49.0
416.74918	67.3
416.87469	134.6
416.89282	57.6
417.00162	8.0
417.10275	116.1
417.23563	133.2
417.25534	112.5
417.33554	53.0
417.37094	17.0
530.33722	31.0
582.27301	29.9
614.45276	39.3
633.41888	25.0
689.36273	64.9
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HHZ
PEPMASS=416.39093
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=15.41
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -18.9196; sirius atomic difference: 2C, 7H, 1N, -4O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HHZ
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HHZ
SCANS=1426
ADDUCT=[M+H]+
EXACTMASS=415.383630175781
FORMULA=N/A
SPLASH=splash10-014i-1319600000-ce593d31c6559959ca07
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
66.98363	14.0
71.05122	76.3
71.06296	19.8
71.0833	40.7
81.03245	64.2
85.26949	44.9
86.24235	35.8
90.05929	34.6
91.05231	217.4
91.07624	6.6
92.3993	58.8
92.41602	7.0
114.06018	200.1
119.05301	232.9
119.08379	462.8
119.12769	14.5
129.05573	9.1
129.07275	45.6
129.33037	39.6
136.08119	39.1
146.1398	27.3
148.98323	76.3
150.09637	85.9
159.1167	51.2
163.09393	29.9
164.11026	208.7
175.0545	44.8
175.13469	91.5
175.14958	41.0
183.41753	5.2
222.08551	100.7
246.78162	66.6
248.88379	138.5
255.09967	32.3
258.92078	120.7
265.97156	56.8
271.1557	58.8
283.24219	5.3
283.64706	26.8
284.35278	22.4
287.1387	33.8
297.76355	22.8
298.06335	25.1
309.21103	56.1
311.26154	19.6
313.27759	55.1
315.26822	130.3
315.78687	51.0
324.04395	54.1
327.06769	110.3
327.62634	8.1
328.30161	75.8
329.28366	163.7
335.15002	286.8
338.94263	19.5
346.31381	75.4
347.29694	124.7
349.28101	29.8
351.11688	58.2
351.13739	24.5
351.37189	44.7
351.86743	29.7
352.13638	184.1
353.16751	100.9
353.22601	100.9
356.0777	38.0
357.14081	42.0
358.14279	42.4
359.13977	36.0
360.32834	718.7
366.59341	14.2
367.14655	94.3
370.25424	28.7
371.04126	39.1
374.68347	62.1
378.23569	10.1
380.2735	52.9
380.33347	103.1
381.33725	17.1
383.91946	65.6
384.20651	17.1
384.36343	882.8
384.72443	37.9
385.13364	27.2
385.18808	50.1
389.04987	114.9
398.04074	15.0
398.34573	505.7
398.47076	16.0
399.26917	59.6
399.34723	173.8
400.96506	31.4
416.03799	98.1
416.10471	174.2
416.18451	83.2
416.26636	330.2
416.30774	391.0
416.39142	1840.3
416.5629	9.6
416.6543	52.6
416.69675	19.0
416.80655	65.6
416.86703	8.0
417.13791	71.3
417.18207	118.4
417.27997	211.0
417.37497	26.7
417.3959	81.6
417.60571	26.2
417.96042	23.1
418.27307	36.2
418.31894	6.1
418.64038	10.6
418.82172	27.8
419.81107	41.4
497.81122	104.8
497.90112	8.0
508.73215	66.2
678.33856	25.2
810.58179	18.0
956.50909	39.9
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HI0
PEPMASS=416.391143
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -18.9194; sirius atomic difference: -1C, 9H, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HI0
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HI0
SCANS=1427
ADDUCT=[M+H]+
EXACTMASS=415.383843079183
FORMULA=N/A
SPLASH=splash10-05nb-5905200000-d788a51ccf29359f7181
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
55.05517	3083.3
57.07061	48534.9
58.06595	4834.1
61.01118	2651.1
62.99044	34515.7
67.05466	2366.2
69.07066	9582.2
71.08643	38589.9
71.70191	1802.1
71.83569	1976.9
72.08929	3141.1
75.02647	5856.8
76.62896	1844.0
77.00587	43710.7
78.00555	2219.5
78.98503	8817.5
81.00111	15708.0
83.0865	11659.0
84.4665	2111.5
85.10197	25982.1
88.07627	3718.0
89.06049	2619.5
91.02151	10966.4
93.00013	5682.8
93.8989	1715.5
94.03194	2057.1
94.44321	1970.2
95.01612	88676.1
96.01109	1884.6
96.22649	1804.5
96.99573	22983.3
97.10181	11224.7
99.1173	2995.8
101.04199	9206.5
102.12764	6738.3
107.01555	3363.6
109.03242	186709.3
110.10482	2752.2
111.01131	59229.6
111.11657	7170.9
113.13326	2692.4
115.05773	4442.0
117.07257	5944.9
119.05214	21298.2
120.08873	2246.9
123.04809	9548.5
125.02654	52939.1
125.13249	3641.3
127.14793	2075.4
129.05518	3330.9
131.0526	5626.4
133.06787	58599.7
135.11609	4036.6
137.06328	17546.5
139.04172	13471.1
141.00246	3597.4
143.08821	3350.9
145.06793	6770.1
147.08417	55437.2
149.06348	11667.4
150.0936	12275.3
151.07874	21512.2
156.9976	13682.3
157.99666	4990.6
161.09877	26478.3
163.07774	16660.5
164.10942	18009.0
165.09499	12474.2
171.11966	2363.8
172.99266	3434.8
174.9733	4691.0
175.11388	6585.0
177.09315	8207.2
179.10846	3704.1
188.35957	2055.9
203.14786	2814.7
217.16084	2199.1
219.138	2485.0
231.17795	3844.1
279.25076	7064.8
291.89328	2281.7
297.25894	5008.3
298.34589	4107.7
299.2767	3583.1
310.29123	3648.6
311.27853	3273.7
315.27066	16556.4
318.28601	3241.6
328.30209	5511.4
329.28601	31212.7
333.2843	10417.2
335.31241	2846.1
336.91379	2065.6
346.3147	5465.3
347.29462	13588.6
353.32651	3474.8
360.32706	32221.8
361.31131	21093.2
369.32718	2323.8
371.3353	58047.8
384.36707	115576.5
385.36609	17522.6
397.40326	2993.9
398.38373	49549.5
398.75165	2169.5
399.38678	6042.3
403.36023	3162.4
415.42038	27888.5
416.39139	111680.9
417.39575	19040.7
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HI1
PEPMASS=417.28586
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -18.0246); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HI1
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HI1
SCANS=1428
ADDUCT=[M+H]+
EXACTMASS=416.278559664796
FORMULA=N/A
SPLASH=splash10-00ks-4943100000-277cade0166c13eaff16
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
75.04517	1661.3
78.1777	960.4
79.05541	7403.9
81.0705	38975.7
82.07449	1465.5
83.05029	2343.4
83.08611	17204.6
85.06587	4133.6
85.10224	4691.7
91.05503	3627.0
93.07027	17487.4
95.05056	1456.8
95.08596	37793.7
96.09	1400.4
97.06533	10656.0
97.10162	12843.8
97.99865	1088.3
98.10541	1296.7
99.0452	2698.8
99.08154	2692.7
101.06078	1608.9
101.50977	1018.2
103.79214	1092.3
105.0702	13904.3
107.08575	20014.9
109.06607	1239.6
109.10138	29226.9
110.10598	1984.6
111.08069	7873.6
111.11823	6436.6
113.06119	1439.6
115.07658	2221.6
118.05071	2545.1
119.05012	1285.7
119.08595	10025.9
121.06538	3513.2
121.10131	29855.7
123.08175	2234.9
123.11709	16468.8
123.23544	1046.2
125.09647	8341.3
125.13361	1456.6
127.11334	5158.6
129.09227	1924.2
131.08623	3103.0
133.10088	7975.4
135.08157	1711.9
135.1169	34129.9
136.12148	1760.1
137.06071	4160.4
137.09703	1799.0
137.13419	4977.4
139.11174	10826.6
141.1292	1457.7
143.10744	1119.1
145.10258	5920.3
147.04564	1566.5
147.11845	6022.7
149.13258	17788.7
151.07584	1194.4
151.11362	4965.2
153.1292	6576.2
159.1183	2695.5
161.06105	1503.5
161.09778	1362.8
163.0762	1471.4
163.11319	1792.0
163.15039	5526.7
167.14525	2480.2
169.12434	1365.8
171.11824	1610.9
173.13443	4404.8
175.14984	1896.9
177.16501	1911.3
185.13435	2119.7
187.15106	4338.9
189.16579	1390.8
193.16092	1459.7
195.14017	2209.3
203.10954	2514.2
205.19516	22364.1
206.20157	5519.8
210.15184	1657.3
215.18224	4892.3
217.14494	1897.6
221.15625	1312.7
221.19263	1596.7
223.2056	17482.1
224.21211	2234.3
233.19302	1927.0
251.20457	7115.3
269.21442	2750.7
287.19128	2616.2
287.2215	58308.5
288.22501	13568.0
301.18127	1210.1
325.23737	24892.3
326.24628	5054.2
329.2876	2227.2
343.24713	19842.9
344.25522	5286.1
347.2941	30146.7
365.30441	27335.4
373.17322	1512.3
383.32175	1777.9
391.18301	2143.0
399.27902	3929.6
400.17432	1198.4
400.2825	1719.9
401.1687	1283.0
409.19617	2103.4
416.35934	1869.9
417.13599	2154.8
417.28766	25876.5
418.22739	1856.6
418.28964	5234.9
419.19727	2088.4
419.24994	2539.3
419.28543	14204.4
437.18805	1787.1
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HI2
PEPMASS=417.300464
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -18.01; sirius atomic difference: -2H, -1O; buddy atomic difference: -2H, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HI2
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HI2
SCANS=1429
ADDUCT=[M+H]+
EXACTMASS=416.293164062472
FORMULA=N/A
SPLASH=splash10-014i-0019800000-713bd6bede394f8676e7
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=SCIEX
INSTRUMENT_MODEL=TripleTOF 5600
IONIZATION=ESI
CHROMATOGRAPHY=LC
59.0182	0.0
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315.25436	0.0
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317.28595	0.1
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329.28207	0.1
331.26599	0.0
333.26813	0.0
333.28046	0.0
343.26199	0.0
343.29965	0.2
345.27676	0.1
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355.26367	0.0
355.30502	0.1
361.31042	0.1
369.31808	0.0
371.33115	0.0
373.2706	0.0
373.31375	0.1
373.35446	0.0
381.31604	0.2
383.323	0.0
384.26068	0.0
384.29974	0.2
384.36444	0.0
384.38214	0.0
385.29974	0.0
389.26523	0.0
389.29489	0.1
399.32733	0.4
417.17075	0.0
417.22006	0.1
417.3287	1.5
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HI3
PEPMASS=417.298803
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -18.0117; sirius atomic difference: -5C, -2H, 2N, 1O; buddy atomic difference: -2H, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HI3
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HI3
SCANS=1430
ADDUCT=[M+H]+
EXACTMASS=416.29150296
FORMULA=N/A
SPLASH=splash10-014i-0698500000-1ada917a22fbfad57c27
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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2004.28906	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HI4
PEPMASS=417.300302
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -18.0102; buddy atomic difference: -2H, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HI4
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HI4
SCANS=1431
ADDUCT=[M+H]+
EXACTMASS=416.29300188
FORMULA=N/A
SPLASH=splash10-014i-0579500000-252c21c9829bacaeb525
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HI5
PEPMASS=417.329527
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -17.981; sirius atomic difference: 1C, 2H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
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USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HI5
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HI6
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -17.9745; sirius atomic difference: 1C, 2H, -2O; buddy atomic difference: 1C, 2H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HI6
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HI6
SCANS=1433
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EXACTMASS=416.328725734179
FORMULA=N/A
SPLASH=splash10-014i-0019700000-676e04f086661ed9f941
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=SCIEX
INSTRUMENT_MODEL=TripleTOF 5600
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HI7
PEPMASS=417.33856
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -17.9719; sirius atomic difference: 1C, 2H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HI7
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HI7
SCANS=1434
ADDUCT=[M+H]+
EXACTMASS=416.331260485189
FORMULA=N/A
SPLASH=splash10-014i-0009800000-a489bf4ac54e019dca28
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=SCIEX
INSTRUMENT_MODEL=TripleTOF 5600
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HI8
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
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ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -17.9817; sirius atomic difference: 1C, 2H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
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SPECTRUMID=GNPS2LIB00000009HI8
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HI8
SCANS=1435
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FORMULA=N/A
SPLASH=splash10-014i-0009800000-85dd8de5c0a499d69d5e
MS2_EXPLAINED_INTENSITY=N/A
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IONIZATION=ESI
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399.32578	0.4
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417.1889	0.0
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417.26376	0.1
417.33447	1.3
418.26318	0.0
418.29926	0.0
418.34979	0.0
526.71509	0.0
527.80249	0.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HI9
PEPMASS=417.33465
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -17.9759; sirius atomic difference: 1C, 2H, -2O; buddy atomic difference: 1C, 2H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HI9
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HI9
SCANS=1436
ADDUCT=[M+H]+
EXACTMASS=416.327349774494
FORMULA=N/A
SPLASH=splash10-014i-0019700000-8a92a7707f21b0c4c051
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=SCIEX
INSTRUMENT_MODEL=TripleTOF 5600
IONIZATION=ESI
CHROMATOGRAPHY=LC
59.02127	0.0
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384.30011	0.2
384.35605	0.0
385.30783	0.1
389.26883	0.0
389.2941	0.1
389.33975	0.0
399.26141	0.0
399.32578	0.6
417.18054	0.0
417.21945	0.1
417.33487	1.9
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HIA
PEPMASS=417.33364
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -17.9769; sirius atomic difference: 1C, 2H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HIA
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HIA
SCANS=1437
ADDUCT=[M+H]+
EXACTMASS=416.326340035987
FORMULA=N/A
SPLASH=splash10-0159-0038900000-ecae6d205cee81367404
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=SCIEX
INSTRUMENT_MODEL=TripleTOF 5600
IONIZATION=ESI
CHROMATOGRAPHY=LC
59.0194	0.0
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255.2316	0.0
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263.23425	0.0
281.24866	0.1
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317.28168	0.0
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331.26825	0.0
333.26779	0.0
333.28381	0.0
333.30731	0.0
343.29965	0.2
345.27972	0.1
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361.30835	0.1
371.33447	0.0
373.30521	0.1
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381.31497	0.1
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384.26962	0.0
384.29831	0.2
384.34512	0.0
385.30524	0.0
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389.29733	0.1
399.28903	0.0
399.32516	0.2
417.18048	0.0
417.21564	0.1
417.23883	0.0
417.26468	0.1
417.30008	0.4
417.33237	0.6
417.37418	0.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HIB
PEPMASS=417.333953
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -17.9765; sirius atomic difference: 1C, 2H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HIB
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HIB
SCANS=1438
ADDUCT=[M+H]+
EXACTMASS=416.32665292
FORMULA=N/A
SPLASH=splash10-06di-0894100000-10c12d88aba037b3b8f7
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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755.15186	132.0
952.17657	120.0
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1164.61963	196.0
1283.44775	204.0
1361.8916	208.0
1375.18811	152.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HIC
PEPMASS=417.334234
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -17.9763; sirius atomic difference: -4C, 2H, 2N; buddy atomic difference: 1C, 2H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HIC
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HIC
SCANS=1439
ADDUCT=[M+H]+
EXACTMASS=416.32693358
FORMULA=N/A
SPLASH=splash10-014i-0569700000-c0f76640ad2b226efbc2
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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100.06204	20.0
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1930.52234	20.0
1948.21667	20.0
1950.04236	20.0
1978.69739	156.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HID
PEPMASS=417.334842
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -17.9757; sirius atomic difference: 1C, 2H, -2O; buddy atomic difference: 1C, 2H, -2O); potential ISF; spectral match to CCMSLIB00005464996, "(3R,5R,7R,9S,10S,12S,13R,14S,17R)-17-((2R)-6,7-dihydroxy-6-methylheptan-2-yl)-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol" [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HID
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HID
SCANS=1440
ADDUCT=[M+H]+
EXACTMASS=416.327542249316
FORMULA=N/A
SPLASH=splash10-0002-2944000000-4b22594d83d3c257fef8
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
64.89767	2066.2
67.01814	1760.4
67.05452	10177.5
69.07006	2685.5
79.05406	2331.9
81.06982	20647.1
83.08552	3645.2
85.06468	3150.8
91.0547	1769.1
93.06988	4393.2
95.0854	22977.3
97.10122	8126.5
100.16092	2004.4
101.05963	4251.8
105.06998	9042.4
107.08531	18434.2
109.10118	26806.0
111.11676	2495.8
115.07484	4469.3
119.08569	9779.0
121.10137	21742.9
123.08079	2914.8
123.11641	15159.2
125.09669	3104.7
133.10077	17550.1
135.11664	20485.0
137.13223	2259.3
145.10117	31529.5
147.11678	25793.1
149.13284	11882.0
157.10114	3021.2
159.11665	23722.7
161.13234	28135.8
163.14786	3397.8
169.10251	2242.6
171.1174	9694.2
173.13255	14504.7
175.14795	9258.2
179.14178	1987.5
185.13246	12020.6
187.1478	9881.3
189.16394	4460.2
197.13126	2334.1
199.14793	16140.4
201.16373	13523.2
203.17987	2966.8
209.56413	2096.7
213.16364	19181.1
215.17924	13322.9
217.05003	3480.4
217.1593	2847.9
219.1757	2703.2
225.16373	2446.0
227.17929	19567.9
229.15919	3902.8
229.19397	3284.5
231.1741	4388.5
233.18889	2346.6
239.17905	2717.0
241.19499	19057.4
253.19432	15630.5
255.2108	27144.8
259.20697	2592.6
269.22726	3315.7
271.2052	8041.3
273.22095	8653.6
281.22516	4370.7
291.23138	11755.5
299.23703	2800.7
305.24771	3054.0
329.28372	8850.9
347.29388	3224.5
363.30368	8194.2
381.31491	46162.7
399.3252	110717.8
416.27237	3723.0
417.28448	3924.3
417.33649	18235.1
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HIE
PEPMASS=417.335588
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -17.9749; buddy atomic difference: 1C, 2H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HIE
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HIE
SCANS=1441
ADDUCT=[M+H]+
EXACTMASS=416.32828821
FORMULA=N/A
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MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HIF
PEPMASS=417.336094
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=43.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -17.9744; sirius atomic difference: 1C, 2H, -2O; buddy atomic difference: 1C, 2H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HIF
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HIF
SCANS=1442
ADDUCT=[M+H]+
EXACTMASS=416.3287941
FORMULA=N/A
SPLASH=splash10-015a-2976300000-26901e174fe4baff3b45
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HIG
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -17.9405; sirius atomic difference: 2C, 6H, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HIG
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HIG
SCANS=1443
ADDUCT=[M+H]+
EXACTMASS=416.36272563
FORMULA=N/A
SPLASH=splash10-014j-1943300000-5353d41cbf3de40f51ff
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HIH
PEPMASS=417.371185
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -17.9393; sirius atomic difference: 2C, 6H, -3O; buddy atomic difference: 2C, 6H, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HIH
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HIH
SCANS=1444
ADDUCT=[M+H]+
EXACTMASS=416.3638853
FORMULA=N/A
SPLASH=splash10-014i-1944400000-d5a23653ae8255ee56f4
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HII
PEPMASS=417.371979
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -17.9385; sirius atomic difference: 2C, 6H, -3O; buddy atomic difference: 2C, 6H, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HII
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HII
SCANS=1445
ADDUCT=[M+H]+
EXACTMASS=416.36467876
FORMULA=N/A
SPLASH=splash10-014i-1964400000-fb1de615a76eeba9af47
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HIJ
PEPMASS=417.372681
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -17.9378; sirius atomic difference: 2C, 6H, -3O; buddy atomic difference: 2C, 6H, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HIJ
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HIJ
SCANS=1446
ADDUCT=[M+H]+
EXACTMASS=416.36538066
FORMULA=N/A
SPLASH=splash10-014j-1944300000-eed49158f2392fd7eebe
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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998.198	148.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HIK
PEPMASS=418.206879
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -17.1036; buddy atomic difference: -7C, -11H, 1N, 4O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HIK
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HIK
SCANS=1447
ADDUCT=[M+H]+
EXACTMASS=417.199578662109
FORMULA=N/A
SPLASH=splash10-0udi-0026910000-41f889910688ca302eb5
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
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155.03734	6.2
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383.20685	579.3
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401.32495	2242.8
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462.1546	127.1
464.0166	22.6
465.33557	74.2
466.44043	53.5
468.27557	93.0
469.18204	49.4
470.85593	75.9
472.69031	78.5
473.82611	54.4
475.11206	59.2
475.77875	11.9
476.46863	65.9
477.31784	83.7
478.43329	133.4
480.22659	496.4
481.43848	195.6
482.33691	38.9
483.22354	36.2
484.43542	49.0
485.45645	42.4
487.37598	79.2
488.43182	54.1
489.31943	65.5
490.28101	25.4
491.63739	57.6
492.90231	62.1
494.68649	133.8
495.54861	138.8
496.34485	11.7
497.38525	44.9
498.31247	187.7
499.46667	296.6
500.35748	64.8
502.40817	7.1
503.66364	33.6
504.95013	119.9
505.9325	95.6
507.12366	52.2
508.20224	9.6
509.26718	26.7
510.1232	47.4
512.52954	67.4
513.65845	91.7
515.23419	30.8
516.20001	41.9
516.85089	15.5
517.90735	80.5
519.65393	92.0
520.31757	6.0
521.33405	25.1
522.85803	12.5
525.0387	111.6
526.0011	26.7
527.2287	23.3
529.1615	27.2
530.35907	24.2
531.30487	33.3
532.42639	34.7
533.38007	52.1
535.35132	66.5
536.3681	5.8
538.08606	43.3
539.4469	5.0
540.51318	7.3
541.99677	64.8
543.0885	44.0
544.17639	71.1
545.42273	21.0
547.01453	24.6
548.02997	34.5
549.27826	13.3
551.29071	35.1
552.37219	218.4
553.56488	146.3
554.63843	39.7
555.47229	69.2
556.37903	97.2
557.4024	65.8
558.43146	8.3
559.40619	58.6
560.36066	66.4
561.69202	66.5
562.68982	19.3
563.3042	30.3
564.51178	59.7
565.42731	27.6
566.98315	27.2
568.38141	15.1
569.46167	24.1
570.34344	29.5
571.50555	24.6
573.01648	39.5
575.3501	41.0
576.28241	42.6
577.67224	52.3
578.55725	20.5
579.40204	42.5
580.19794	9.0
581.32239	18.4
582.69977	23.3
583.36395	27.9
584.48889	38.4
585.3548	34.6
586.63574	20.3
588.06171	18.9
589.50208	22.2
590.74371	18.7
591.43304	8.0
593.36029	13.1
594.60492	8.6
595.49939	12.3
597.51624	5.6
598.46472	64.6
600.52917	22.3
602.20789	16.0
603.7406	21.2
604.52197	6.8
605.64331	38.0
610.26227	30.8
611.36102	114.1
612.46912	17.9
613.56573	27.4
616.61066	5.9
617.80444	29.0
618.61835	66.3
619.50763	3.5
621.35248	18.0
624.58289	9.9
625.52557	23.4
626.50891	6.5
627.44293	29.6
628.61029	7.2
631.27484	11.4
632.42645	12.4
633.36334	60.9
634.56293	14.6
635.43097	16.4
636.30029	11.4
637.38232	10.8
639.50873	23.8
641.83618	54.3
648.97931	18.2
650.36707	6.0
651.30255	12.4
654.37842	3.0
657.5282	3.5
658.44525	24.7
660.65179	3.6
662.41248	9.5
663.59546	16.6
664.45453	9.8
668.5238	7.6
669.5354	6.8
670.58667	14.1
673.51514	11.9
674.57178	10.0
678.68225	43.6
680.22736	14.2
681.31897	4.5
683.42297	9.1
684.48346	9.6
686.9679	29.2
689.46051	58.6
690.45929	43.8
691.25848	18.1
694.29834	3.6
696.33417	15.5
698.45844	2.3
699.51892	4.2
704.52527	33.4
705.33057	50.7
706.37756	38.4
707.38843	43.2
708.31702	16.9
710.69995	4.0
714.48871	13.3
715.68097	24.4
716.52545	16.6
717.15149	13.1
721.24341	12.8
722.46448	224.8
723.45215	67.5
724.41797	40.1
725.52039	23.4
726.37909	18.1
733.69647	6.2
738.45087	34.7
739.35944	9.3
740.31268	2.8
746.51276	16.9
747.4278	23.6
748.58856	23.0
751.54144	23.9
753.35596	6.2
756.76257	19.8
767.53479	5.7
769.95502	7.1
799.60217	7.3
807.44482	15.1
814.97839	23.0
816.59863	8.5
820.61194	3.7
838.36536	9.3
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HIL
PEPMASS=418.24408
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -17.0664); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HIL
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HIL
SCANS=1448
ADDUCT=[M+H]+
EXACTMASS=417.236779589844
FORMULA=N/A
SPLASH=splash10-0udi-0559800000-637748e8c0638c012d60
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap Velos
IONIZATION=ESI
CHROMATOGRAPHY=LC
83.07932	4.0
85.19425	50.5
88.33102	5.2
88.95488	5.2
93.01605	3.8
94.078	7.2
95.11758	11.3
96.37952	3.5
97.1442	18.6
98.12668	3.6
99.09249	44.7
100.15654	13.8
101.23723	11.6
103.14282	2.8
107.08698	16.9
108.13995	15.0
109.09821	77.9
110.12729	14.9
111.15565	38.7
113.05601	38.3
115.22732	20.4
121.23497	32.0
122.16125	16.8
123.11475	122.2
124.21056	26.6
125.09534	57.4
127.14274	42.9
129.25287	9.2
133.09067	30.9
135.08554	24.3
137.10211	51.6
138.11458	2.5
138.98299	3.1
140.10226	12.8
141.25713	22.8
142.24953	22.7
143.14531	23.8
145.1987	7.2
147.50116	19.4
149.06931	36.3
151.19052	59.2
153.14441	26.1
154.17465	4.1
155.1431	5.7
156.06894	6.6
157.07474	30.4
158.09496	6.5
159.11996	14.7
161.21854	30.4
163.13683	20.3
164.98886	51.2
165.93538	3.7
167.11482	76.5
168.1937	8.8
169.00131	63.6
170.21695	20.8
172.20444	5.2
173.24683	7.4
175.11887	32.7
177.21585	49.7
178.12488	16.2
179.23737	50.4
179.93781	13.5
180.94168	13.6
182.10522	13.5
183.13618	16.6
184.16476	3.9
185.2038	8.0
186.23621	11.0
187.03839	22.2
189.13539	28.7
191.22983	34.0
193.17892	59.1
195.14597	62.4
196.21335	17.2
197.15305	49.5
198.99368	13.2
200.9353	4.4
202.15469	15.3
203.32684	15.6
205.21783	34.5
207.20609	40.5
209.16055	15.9
210.07156	12.0
211.03745	26.0
212.29846	16.5
213.19684	23.5
215.32208	21.8
216.20624	7.9
217.24777	20.6
219.32175	60.6
220.21097	6.7
221.24042	11.7
223.13013	41.1
225.45895	17.3
227.211	24.6
229.11426	8.2
231.21674	14.2
232.17245	8.6
233.1774	79.3
235.2804	51.9
237.2352	17.0
239.11078	14.1
240.28171	4.0
241.24414	22.6
242.20325	20.0
245.21313	43.7
247.25656	27.4
248.19861	10.6
249.08704	60.9
251.20615	14.8
253.35703	38.6
255.10443	38.9
256.86014	8.8
259.2695	46.6
261.03448	72.8
263.18649	35.3
264.62357	11.6
265.26486	33.0
267.20514	22.9
269.21481	30.9
271.14771	26.6
273.25253	8.8
274.07822	13.5
275.16769	89.4
277.13879	30.1
278.39948	17.0
279.28479	26.9
281.14297	39.5
283.34714	11.3
285.25586	11.8
286.16013	8.3
287.17496	35.3
288.24924	27.8
289.15723	81.8
290.02243	22.0
291.14587	52.5
292.27478	8.5
293.2226	73.7
295.27225	50.0
297.25885	13.8
298.15048	14.3
299.168	54.6
301.11462	14.1
305.05673	50.7
305.89929	11.7
307.06265	42.1
307.83194	29.0
309.35178	16.7
310.12515	3.1
311.22284	7.8
312.11847	10.9
315.57861	25.7
317.34067	34.5
319.15036	106.0
321.2774	48.1
323.25366	8.1
325.14365	18.9
326.30585	10.0
327.34714	12.3
329.28485	40.7
331.24976	245.5
332.50385	5.7
333.53635	17.3
334.38913	4.5
337.1463	26.6
338.65985	24.9
341.44568	12.8
342.26297	27.1
343.32886	49.5
344.38412	17.8
345.21408	39.1
346.42709	6.7
347.29529	47.5
348.02286	8.7
349.24954	27.5
351.52725	10.8
355.40591	96.9
356.20316	18.6
357.29526	14.8
359.14413	222.9
359.94574	28.5
361.31613	224.3
363.2085	391.5
365.29364	74.2
366.23868	7.3
368.27704	30.1
372.17874	23.8
373.46127	151.3
374.39532	23.6
375.33725	116.8
377.38174	84.8
380.30518	7.7
381.21271	16.5
382.31662	31.7
383.31375	187.0
384.30368	79.6
385.26276	23.8
386.91675	10.5
387.54395	8.6
389.19928	12.9
390.44489	39.4
391.47845	53.4
393.13232	6.6
400.37756	104.7
401.33771	1947.9
402.29871	336.1
402.92435	7.5
404.17514	14.4
407.39166	25.9
410.56256	45.7
413.72156	20.5
418.42511	228.9
419.27423	256.6
420.27432	7.3
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HIM
PEPMASS=418.352872
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -16.9576; sirius atomic difference: -3C, 5H, 1N; buddy atomic difference: -3C, 5H, 1N); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HIM
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HIM
SCANS=1449
ADDUCT=[M+H]+
EXACTMASS=417.34557207817903
FORMULA=N/A
SPLASH=splash10-000b-6933000000-12ddc8f18be36076e2c0
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
52.2029	4232.6
53.12149	4325.3
55.05505	10935.2
57.0707	47533.7
57.93231	4756.0
58.06458	5866.4
61.02919	22442.4
61.29636	5071.3
67.05495	49344.1
69.03416	6801.7
69.07048	48473.8
71.0497	16956.4
71.08622	44352.9
74.71506	4611.2
75.08912	5072.0
78.16835	5098.4
79.05486	43260.0
81.03398	24223.5
81.07043	129784.3
83.04943	7847.2
83.08605	120246.7
85.10163	17198.6
89.02364	15289.1
91.05476	15890.3
93.0703	60955.1
95.04956	11996.9
95.08594	203792.7
95.09206	9855.6
95.96913	5468.9
97.02882	56873.4
97.06525	56619.7
97.10162	149825.9
105.07019	44520.7
107.04919	6125.2
107.08595	22840.8
109.06516	5563.9
109.10145	123319.2
111.04433	19838.9
111.08059	7311.4
111.11704	80449.6
113.05988	52590.1
115.03919	76176.5
117.0705	6260.1
119.08567	64249.3
121.06498	46745.4
121.10133	39531.0
123.11706	86489.9
125.0598	21043.5
125.13229	34855.7
129.05457	62475.8
131.07063	20006.3
131.08571	10680.9
133.04939	10250.6
133.06502	10926.5
133.1013	57340.7
135.11667	28104.0
137.06029	5389.1
137.13252	67835.1
139.07535	125105.6
139.08534	9961.1
139.14836	15225.8
141.05466	26938.9
143.06992	8731.5
144.94113	6155.2
147.08018	15277.2
147.11678	36230.1
149.13333	12384.1
151.07538	26389.3
151.14807	38198.0
153.09087	14569.0
153.16389	12605.3
155.06978	7311.3
157.08606	79748.0
157.09995	9224.9
159.0654	15873.3
161.09552	14866.3
161.13234	16871.9
162.97937	5924.2
165.09071	33457.1
165.16353	22435.3
167.10727	8210.3
169.0864	12823.8
175.11069	10187.8
175.14786	15085.1
179.10669	40804.1
179.17943	16616.7
189.16359	5966.8
193.12259	40728.1
193.19466	10514.3
205.19501	8786.0
207.13789	18053.6
207.21017	6710.4
211.20601	8323.3
218.82747	5742.6
221.15428	5993.3
233.2265	6553.3
235.24159	53960.8
247.24272	13124.3
253.25237	142358.1
253.27884	8161.5
261.25714	62012.3
263.27304	34054.2
277.28699	16770.1
279.26743	10244.4
285.25674	8850.5
287.27307	214172.5
301.2887	18974.9
305.2832	87190.6
311.27264	36004.3
319.2999	7456.6
323.29343	14936.4
329.28381	45664.9
345.81396	6687.5
347.29431	313349.1
365.30475	117564.8
383.31589	10077.9
401.32654	17976.5
402.8208	5369.3
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HIN
PEPMASS=419.090149
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -16.2204; sirius atomic difference: -7C, -26H, 1Cl, 1F, 4N, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HIN
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HIN
SCANS=1450
ADDUCT=[M+H]+
EXACTMASS=418.082848925781
FORMULA=N/A
SPLASH=splash10-0i00-0449600000-4abea9c8d4cac67f4ce4
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap Velos
IONIZATION=ESI
CHROMATOGRAPHY=LC
95.19357	9.2
97.19759	28.6
99.10927	14.7
101.10103	6.9
108.06917	4.2
109.2507	3.5
110.11136	4.1
113.05059	471.9
113.70552	7.5
121.14565	16.3
127.0022	4.7
127.91895	4.0
129.09888	7.6
131.08691	4.1
133.10739	5.6
137.2688	6.2
139.30565	20.1
143.1879	7.2
145.12592	44.9
146.09512	9.3
147.09955	4.5
151.1339	13.0
153.30341	5.3
159.16223	24.9
160.3147	3.7
160.99698	16.3
167.03357	6.0
169.31523	5.7
171.13348	67.6
175.05179	22.7
182.27176	7.2
183.26669	15.2
185.09709	15.8
186.25229	3.8
187.21768	4.7
189.15369	9.7
193.31812	15.8
195.26663	20.3
199.21594	25.8
199.96704	15.0
201.20383	29.4
203.11987	32.7
204.22516	7.7
212.759	24.6
213.81564	2.6
215.38815	12.3
217.18011	33.1
219.33942	22.2
221.01587	3.7
223.83374	7.1
227.25809	26.9
229.17065	9.9
231.92514	10.2
233.22226	11.8
241.23596	22.1
243.27466	28.1
245.05685	33.0
247.22491	18.4
248.36099	3.8
249.27509	4.3
251.01266	10.8
252.28778	12.9
255.42035	21.5
257.13812	11.2
257.95059	8.2
259.10074	28.2
260.10907	8.3
261.22638	21.4
267.10498	5.6
270.24576	4.8
271.11179	58.1
273.26031	97.5
274.35565	24.4
275.26328	35.8
277.18881	10.7
279.23325	29.5
283.38132	14.5
285.14267	35.6
286.1459	4.9
287.13083	32.7
288.40982	17.0
289.27438	34.3
291.43478	13.3
298.38354	26.9
299.24405	33.0
300.15829	8.2
301.23853	37.2
303.27423	17.1
305.38599	30.2
307.43979	9.4
311.26263	20.0
313.3515	7.7
315.30447	58.7
316.31335	15.4
317.2933	18.9
319.18399	5.4
320.28391	13.4
321.38928	2.8
322.68436	5.0
324.19778	8.3
325.28342	13.2
326.24194	6.0
327.49496	13.2
329.27759	29.5
330.26205	29.9
331.36838	109.7
332.18011	7.1
333.35468	15.8
334.18112	16.1
337.40509	22.5
339.30936	56.0
341.32318	22.5
343.31207	32.9
344.35403	7.4
345.25845	60.4
347.29062	36.6
348.90094	3.3
355.43417	21.8
356.65829	27.4
357.51404	48.7
358.37192	22.7
359.28741	254.1
360.25201	13.0
361.22354	80.1
362.36551	10.6
363.07245	6.9
365.25967	7.9
369.61014	23.2
372.11713	10.2
373.23505	44.2
374.41724	43.6
375.42126	378.5
376.22141	4.5
377.21182	18.6
378.44321	9.5
380.94043	7.7
383.26379	135.1
385.32391	69.3
386.43521	7.9
387.39575	46.6
388.36676	7.8
389.2243	30.5
392.37711	6.2
393.035	3.3
399.13019	12.2
401.08978	604.7
402.03879	6.9
403.54846	25.4
418.36633	388.0
419.43884	467.2
420.39896	8.6
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HIO
PEPMASS=419.240624
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -16.0699); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HIO
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HIO
SCANS=1451
ADDUCT=[M+H]+
EXACTMASS=418.233323505306
FORMULA=N/A
SPLASH=splash10-014i-9804600000-65441ad35d40c990d276
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
50.09125	1051.4
50.70734	982.9
51.94256	905.0
55.05469	4980.2
57.07035	8963.4
57.17207	1021.9
67.0544	11044.9
68.97704	1173.3
69.07034	8071.9
71.04914	999.6
71.08585	8766.9
74.09663	1066.2
79.05446	6125.0
80.3363	1139.1
80.78422	1195.1
81.07003	17825.0
83.08569	6538.0
85.1014	5829.7
86.06037	1053.1
91.0544	1649.0
93.0703	8830.5
95.08561	18485.5
97.10118	9099.9
105.06992	7455.7
107.08527	9820.1
109.10126	10294.1
111.08018	1265.3
119.0856	16460.4
120.08885	5279.0
121.06492	2010.5
121.10086	11451.3
123.08099	1258.7
123.11732	1859.5
125.09627	7259.7
131.08501	2123.7
133.10141	1933.9
135.08049	2418.7
135.11679	6590.7
137.09674	1309.8
139.11154	2223.2
145.10138	1846.6
147.1167	2672.1
149.1328	1794.9
151.14813	1551.3
153.09232	1268.8
154.06416	1429.2
155.1432	2362.2
159.11665	1489.1
161.13258	1798.1
163.11197	1913.3
163.14732	1337.9
175.14786	1558.9
177.12772	1757.1
179.1425	1646.8
189.11237	5652.5
189.16422	1481.6
193.12233	1548.8
197.1899	1701.5
207.13773	1913.6
229.14365	1481.4
329.28625	2671.8
347.29498	33592.2
365.30508	22120.1
383.24216	1624.2
419.24017	78544.4
420.24319	6655.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HIP
PEPMASS=419.275415
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -16.0351; sirius atomic difference: -11C, -8H, 10N, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HIP
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HIP
SCANS=1452
ADDUCT=[M+H]+
EXACTMASS=418.26811496
FORMULA=N/A
SPLASH=splash10-0gi0-1259400000-44fc8b994fdb4bee67ba
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
99.04532	292.0
130.91621	192.0
140.08989	136.0
175.13943	164.0
202.05602	144.0
221.03831	200.0
223.09117	184.0
235.10135	272.0
251.04433	252.0
265.13663	156.0
303.17865	308.0
307.17218	164.0
317.96118	300.0
323.0145	120.0
325.19754	176.0
329.27899	112.0
337.15677	128.0
347.29514	92.0
373.30005	152.0
395.2485	200.0
399.01981	128.0
401.26407	252.0
419.18213	284.0
419.29202	244.0
421.20734	252.0
641.32703	188.0
1520.82983	92.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HIQ
PEPMASS=419.275513
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -16.035; sirius atomic difference: -6C, -4H, 2N, 2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HIQ
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HIQ
SCANS=1453
ADDUCT=[M+H]+
EXACTMASS=418.268212695313
FORMULA=N/A
SPLASH=splash10-0frj-0379300000-cc53abab99d03ca1307b
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap Velos
IONIZATION=ESI
CHROMATOGRAPHY=LC
71.14482	2.3
85.155	31.7
95.35002	5.6
97.08647	5.1
98.12889	4.0
99.01816	9.7
102.16248	3.2
103.19765	3.5
105.16864	14.8
108.13951	2.9
113.15627	11.5
116.20909	7.9
119.04559	3.3
122.106	9.3
123.06731	68.1
124.02809	3.9
125.317	3.0
127.15659	105.1
130.0222	6.4
135.06259	24.3
137.09323	48.0
137.93054	5.4
139.14731	24.6
141.17032	2.3
142.29468	15.0
145.16809	9.7
147.08682	6.1
149.03633	20.3
151.11186	9.6
152.3158	5.9
153.41141	3.2
154.51256	6.9
155.14775	29.9
156.42139	12.3
157.19971	9.3
163.10794	7.5
164.05823	12.5
165.0795	4.3
167.06647	4.6
169.10962	16.5
170.12787	12.4
171.11156	16.9
172.15076	7.6
179.1333	35.7
180.12845	6.2
181.07652	41.8
182.04544	6.0
183.20662	21.6
184.23256	8.7
185.23016	9.5
186.06805	3.1
187.11322	6.7
187.76208	9.9
191.36115	2.9
194.01831	5.4
195.20273	62.8
196.26764	6.6
197.1413	95.9
199.04608	36.0
201.2059	5.5
203.10474	6.3
204.41595	3.1
209.12238	4.9
211.13821	142.5
212.30942	12.7
213.11142	162.3
215.13928	12.1
221.18903	10.1
223.11023	21.9
225.03387	4.2
226.33157	6.4
227.22055	51.2
229.17984	7.9
230.13644	12.4
231.25204	5.8
233.26764	7.3
237.21863	68.7
239.10516	16.7
241.1861	8.9
246.0238	5.6
247.41394	12.8
248.94742	3.3
249.55475	13.2
251.21704	15.3
253.15152	27.9
253.95108	24.9
255.11627	181.0
256.25879	3.7
257.31799	12.6
258.2215	5.7
261.43109	10.9
262.15833	14.0
263.27628	47.1
266.22745	9.8
267.19055	42.6
268.23026	6.5
269.18173	92.3
270.15515	18.5
271.17917	262.4
272.50534	4.6
273.17789	12.9
274.1752	13.0
275.20645	176.1
276.23404	9.6
279.23746	25.1
281.28265	35.5
285.18503	48.5
287.16891	231.9
288.27661	7.2
289.32483	20.7
291.30463	12.0
293.25851	91.1
295.16965	14.6
297.12094	10.8
298.24152	6.8
299.12256	3.0
299.98907	4.2
301.26239	11.2
302.40027	17.0
303.17911	6.8
305.20074	14.8
307.40329	7.6
308.25513	4.0
309.28445	37.3
310.3197	2.7
312.39667	7.0
313.25043	49.8
314.17386	4.2
315.2258	202.1
316.30481	23.2
317.24661	6.1
318.0437	10.2
320.34912	7.3
321.31137	12.2
322.23813	12.4
323.19507	3.5
324.54248	23.0
325.33289	36.6
326.35104	6.4
327.24289	105.6
329.28088	144.3
330.34668	10.0
331.27679	96.9
332.28137	3.7
335.21225	4.8
338.2056	7.3
341.21899	13.0
343.31393	70.3
344.18906	2.2
345.1991	407.2
346.1369	8.8
347.29871	68.3
348.32822	4.9
351.45233	3.8
354.41431	3.6
356.12402	35.1
357.23438	36.8
358.46381	12.0
359.2941	90.8
360.17972	9.5
361.31412	120.2
362.45157	15.4
363.25809	26.3
365.44376	4.4
366.47119	5.1
368.82391	6.2
370.18875	11.3
371.30161	3.5
372.49545	4.0
373.51816	15.6
374.30331	31.6
375.29758	33.1
376.52704	10.8
378.06827	10.0
383.3045	32.1
384.40143	28.1
385.30103	57.8
387.24496	326.7
387.95859	6.8
389.27316	229.0
389.99609	8.7
391.1145	16.7
393.23773	6.8
399.29501	4.2
400.70547	84.1
401.39288	397.0
402.30688	124.9
403.58746	9.7
404.27948	7.3
410.96667	8.4
418.54224	107.6
419.30237	255.8
420.42996	30.1
428.05518	5.5
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HIR
PEPMASS=419.280365
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=50.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -16.0301; sirius atomic difference: -1C, -4H); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HIR
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HIR
SCANS=1454
ADDUCT=[M+H]+
EXACTMASS=418.273064990234
FORMULA=N/A
SPLASH=splash10-014i-0434900000-de9bb0f64932a2f701c4
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Orbitrap ID-X
IONIZATION=ESI
CHROMATOGRAPHY=LC
64.34931	2140.4
65.00324	8172.6
66.56538	2418.4
68.99819	8441.9
76.59249	2618.6
78.13663	2554.6
81.03466	6355.1
83.01388	4131.5
90.13609	2579.4
93.26234	2716.1
97.82029	2573.2
101.51785	2580.3
104.81933	2679.5
104.82296	3241.9
107.01391	3736.8
109.02937	3855.8
125.02444	8138.9
128.68376	2449.8
131.63174	2590.8
134.03752	2861.0
134.79312	2644.1
135.00867	4898.0
147.89746	2617.6
147.90498	5500.6
147.91283	6728.3
147.92119	8459.9
147.92937	6625.8
147.93719	4751.0
147.94472	3404.6
148.01649	3692.0
149.22433	2557.8
151.00377	7474.5
152.01213	4641.8
153.01944	17516.4
156.47124	2499.4
166.02742	3763.7
169.32104	2719.8
173.50143	3433.3
176.98285	4495.5
178.99866	34263.6
190.02725	17920.8
192.00645	11382.4
193.01434	5950.2
202.0788	124081.9
202.08855	1332.0
202.0959	22228.8
202.10046	15384.1
202.10747	9171.9
206.5472	2364.0
281.28601	4228.8
289.25388	5707.7
305.28528	13455.3
307.24435	4604.0
307.26437	109018.6
329.28522	13884.1
347.29578	17110.4
373.27518	16155.1
375.25473	6391.9
375.2901	5140.0
391.28586	7666.6
399.25449	4541.2
401.2702	10781.9
417.26508	40641.4
419.28052	386538.7
419.30688	5135.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HIS
PEPMASS=419.316198
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -15.9943; sirius atomic difference: -1O; buddy atomic difference: -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HIS
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HIS
SCANS=1455
ADDUCT=[M+H]+
EXACTMASS=418.308897614093
FORMULA=N/A
SPLASH=splash10-05u2-9711000000-c5f671fcd2c8cfd0b8e0
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive HF
IONIZATION=ESI
CHROMATOGRAPHY=LC
55.0188	4876.3
55.05502	30001.5
57.03429	12131.5
57.07064	162293.7
58.57091	3710.7
67.05498	93431.6
67.45862	3902.1
69.07057	61685.3
71.04994	15339.0
71.08624	90469.4
74.09708	9444.8
75.62254	3349.4
79.05499	37690.4
81.07056	146928.3
81.07477	3415.2
83.04987	13991.9
83.08624	49152.8
85.02908	5168.8
85.06547	11041.4
85.10178	29421.7
89.20998	4793.0
91.05489	17151.8
93.07043	75029.4
95.08611	129581.9
95.09293	8158.3
97.06536	32345.8
97.10161	26631.4
99.08054	6770.0
105.07045	24984.3
107.08607	71601.0
109.06541	6587.0
109.10163	63596.1
111.08092	11700.4
111.11757	14331.1
113.09707	4658.5
117.07041	6919.5
119.08602	25796.6
121.10143	84633.9
123.08092	5627.7
123.11675	30732.0
123.7579	4409.4
125.09678	6936.2
127.11217	42658.1
131.08575	18953.9
133.10172	27668.1
135.1171	67929.4
137.09686	7364.5
137.13284	10884.1
139.11224	6677.4
141.12794	25016.5
143.08612	4681.8
145.10141	16328.2
147.11688	23034.9
149.0238	44513.1
149.09673	5516.3
149.13271	40667.2
153.12778	21110.2
155.14371	6538.7
157.10246	4520.1
159.11739	9787.5
161.13245	15892.7
163.14877	18866.2
165.16336	4259.4
167.14351	12203.6
169.15883	11364.4
171.11676	5773.6
173.13284	10015.6
175.14793	7519.8
177.12801	5961.8
177.16365	11083.6
181.12297	4225.5
181.1582	5990.9
183.17519	8814.9
185.13254	7320.5
187.1485	9387.1
189.1644	11590.2
191.14413	6507.2
191.17953	6157.6
193.15903	5784.6
195.13847	6178.5
195.17351	5985.3
197.15361	7431.0
199.14883	4870.6
205.15855	11771.7
207.17508	13226.9
211.16917	9729.2
213.14645	5818.7
217.14378	15400.7
218.93616	16000.9
219.17569	6002.2
221.18942	11058.6
231.15884	13938.5
235.17039	11563.7
249.18541	7768.5
251.13734	4979.4
263.2001	6312.7
301.21866	4193.7
319.29993	6013.5
329.28217	18716.3
347.29465	109229.5
365.30536	68072.7
374.29849	4738.5
419.19482	4072.4
419.27661	9591.8
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HIT
PEPMASS=419.316449
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -15.9941; sirius atomic difference: -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HIT
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HIT
SCANS=1456
ADDUCT=[M+H]+
EXACTMASS=418.309149068177
FORMULA=N/A
SPLASH=splash10-014i-1117900000-cb935a7de3bbeafd81e6
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
57.03374	2456.0
57.49823	437.7
58.05978	477.3
59.01321	8436.9
60.98629	808.8
65.98283	497.9
66.7821	526.0
68.99476	724.9
69.03391	683.2
71.01287	599.8
92.99557	1180.1
96.95966	7178.4
97.06549	909.1
121.02907	609.0
122.03684	689.1
134.98778	567.3
136.05164	2436.5
146.65739	569.8
151.07616	14055.2
151.11281	2742.9
154.86746	629.5
154.99185	779.8
155.28143	597.3
161.09645	611.2
178.99367	691.0
192.98865	766.6
214.99345	2123.8
216.98955	856.9
227.01395	832.2
228.98943	3844.1
233.00542	839.5
234.99847	3257.8
240.98793	753.5
244.98634	887.7
255.00627	4473.8
266.98404	941.2
271.00122	697.0
273.22372	1017.5
275.01025	3095.6
277.25153	976.4
278.98932	799.2
294.98349	2628.5
295.01715	890.1
298.99341	745.1
301.25214	781.4
303.26996	5479.8
313.25446	817.5
317.28244	4320.1
319.29846	5601.4
329.2851	11462.2
331.26605	4604.0
335.29431	2861.5
338.98724	912.4
345.27783	13875.4
347.258	701.3
347.29477	41382.3
357.31693	3171.9
375.3259	51066.5
378.9801	1070.5
391.29004	4210.3
398.99832	645.5
419.31516	195645.5
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HIU
PEPMASS=419.325653
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=27.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -15.9848; buddy atomic difference: -1C, 2N, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HIU
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HIU
SCANS=1457
ADDUCT=[M+H]+
EXACTMASS=418.31835308
FORMULA=N/A
SPLASH=splash10-00kb-1539000000-f58f542eea7cc9eb8332
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=microTOFLC Q
IONIZATION=ESI
CHROMATOGRAPHY=LC
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786.8158	160.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HIV
PEPMASS=419.338531
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=27.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -15.972); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HIV
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HIV
SCANS=1458
ADDUCT=[M+H]+
EXACTMASS=418.33123149
FORMULA=N/A
SPLASH=splash10-0002-1529000000-ecc79d846d5495b99c2a
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=microTOFLC Q
IONIZATION=ESI
CHROMATOGRAPHY=LC
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1267.25342	148.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HIW
PEPMASS=419.332886
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=27.9833
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -15.9776); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HIW
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HIW
SCANS=1459
ADDUCT=[M+H]+
EXACTMASS=418.32558574
FORMULA=N/A
SPLASH=splash10-0002-4947000000-3496fb2962f61db602f1
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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366.29782	213.0
383.3248	234.0
419.29419	256.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HIX
PEPMASS=419.335504
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -15.975; sirius atomic difference: -3C, 5H, -1O, 1P; buddy atomic difference: -3C, 4H, 1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HIX
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HIX
SCANS=1460
ADDUCT=[M+H]+
EXACTMASS=418.328204272622
FORMULA=N/A
SPLASH=splash10-05u2-3902300000-1b3f5208110b88fecdfb
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HIY
PEPMASS=419.33667
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -15.9738; sirius atomic difference: -3C, 4H, 1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HIY
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HIY
SCANS=1461
ADDUCT=[M+H]+
EXACTMASS=418.329369921875
FORMULA=N/A
SPLASH=splash10-015a-1419100000-8427d85d3eb29311ff7c
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Orbitrap ID-X
IONIZATION=ESI
CHROMATOGRAPHY=LC
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419.20584	8101.0
419.24112	20207.6
419.27618	10305.2
419.33505	94486.7
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HIZ
PEPMASS=419.334991
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=27.9834
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -15.9755; buddy atomic difference: -3C, 4H, 1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HIZ
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HIZ
SCANS=1462
ADDUCT=[M+H]+
EXACTMASS=418.32769146
FORMULA=N/A
SPLASH=splash10-00pl-4924210000-67a222967208efe7ad4b
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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502.17502	158.0
END IONS

BEGIN IONS
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PEPMASS=419.3355
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -15.975; sirius atomic difference: -3C, 4H, 1O; buddy atomic difference: -3C, 4H, 1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HJ0
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HJ0
SCANS=1463
ADDUCT=[M+H]+
EXACTMASS=418.32819964921504
FORMULA=N/A
SPLASH=splash10-0002-5912000000-a6eabe851fe2130a1368
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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347.29257	94003.8
348.29706	15877.5
351.26492	3875.9
365.30399	32665.6
418.21698	11845.9
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HJ1
PEPMASS=419.336893
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -15.9736; sirius atomic difference: -3C, 4H, 1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HJ1
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HJ1
SCANS=1464
ADDUCT=[M+H]+
EXACTMASS=418.32959265968
FORMULA=N/A
SPLASH=splash10-05mk-7924000000-f046c4180813b0b49956
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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209.15424	4232.9
211.15134	3512.5
211.16942	31854.7
213.14847	27406.2
213.16478	8999.1
215.17998	10217.5
217.14352	87097.9
217.19444	4303.8
218.14609	3382.6
219.17473	2807.5
219.21121	5262.5
221.15453	20688.4
221.19002	48711.1
222.1944	4558.4
223.17035	12659.3
225.18582	3005.1
227.17978	4490.8
229.14348	2953.8
229.19507	5421.2
231.15846	51964.6
231.21071	4481.8
235.16974	42646.5
235.2057	5125.3
236.17049	2641.5
237.18449	15641.4
239.16399	5314.2
239.20042	3822.8
245.18925	10332.1
249.18468	27200.0
251.19991	4149.9
253.17986	16969.9
263.2002	23431.5
265.21609	8931.9
277.21625	9290.2
291.23203	3476.6
301.25726	2559.0
301.28864	13527.4
311.27246	26782.5
319.30029	15992.7
329.28397	94365.0
330.28754	12617.5
347.29489	566284.4
348.29819	58701.9
365.30545	424806.2
365.35379	4051.3
366.30923	48038.4
379.74973	2231.9
383.31696	24961.7
410.19675	2372.6
419.18716	5063.5
419.23822	12683.1
420.28998	4907.1
438.05838	2177.1
438.17923	2479.8
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HJ2
PEPMASS=419.337615
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -15.9729; sirius atomic difference: -3C, 4H, 1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HJ2
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HJ2
SCANS=1465
ADDUCT=[M+H]+
EXACTMASS=418.330314950696
FORMULA=N/A
SPLASH=splash10-05u2-9711000000-10e89cd47c18b21db122
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive HF
IONIZATION=ESI
CHROMATOGRAPHY=LC
55.01859	5714.4
55.05497	23074.2
57.03424	10003.7
57.07063	140276.1
57.07195	3063.3
59.04984	3199.3
67.05496	75493.0
69.06845	2617.0
69.07059	59760.7
71.04981	11060.7
71.08623	81658.3
74.09708	5906.3
74.37447	2605.6
77.46693	2792.2
78.96658	2752.3
79.0549	29935.8
81.07053	119730.1
83.04974	10409.3
83.08618	40584.9
85.02895	4491.2
85.06542	12532.2
85.10186	27254.1
91.05482	15782.4
93.07043	68530.6
95.04959	4422.3
95.08608	112217.6
95.09463	2492.6
97.06535	21941.8
97.10168	24890.6
99.08075	6235.7
101.06004	3583.9
103.34505	3082.1
105.07038	26357.8
106.51047	2591.8
107.08602	49985.2
109.06512	2701.5
109.10161	50499.9
111.08092	12146.2
111.11723	5959.6
113.09657	5171.5
117.07017	5758.1
119.0859	20921.6
121.10155	62184.9
123.08096	7205.3
123.11714	24314.2
125.09624	5122.3
127.11208	28627.2
129.07057	2703.7
131.08572	11311.6
132.96094	2797.2
133.10147	24027.7
135.11705	62605.5
137.13266	7102.2
139.11192	4364.8
141.12761	20306.9
142.15086	2402.2
143.08572	4562.4
145.10152	15018.8
147.11717	16938.4
147.7043	2853.0
149.02354	48454.3
149.09645	4927.7
149.13272	28826.6
151.11188	4930.3
151.14848	3862.2
153.12775	13364.2
155.14362	4363.9
159.11705	10707.9
161.13271	8352.2
163.11211	4311.6
163.14813	18024.5
167.14308	6750.4
169.1588	7452.4
171.1171	7847.9
173.13272	7377.2
175.14867	5292.6
177.16409	12215.8
179.14297	3364.5
181.15904	7857.0
183.17444	7252.8
185.13239	6666.4
186.62732	2923.1
187.14806	8311.5
189.16408	13940.1
191.14331	5361.9
191.17909	6648.7
193.15895	3144.2
195.13803	6564.3
195.17464	3643.7
197.15387	5493.2
199.14851	4482.4
201.16467	3590.2
203.17976	3776.8
205.15881	9312.1
205.19536	6022.7
207.17462	9010.7
209.15465	3198.5
211.16917	6677.2
213.14873	4239.9
217.14388	14107.3
217.99725	21679.4
221.1537	3678.6
221.19023	6159.7
223.16939	3861.2
231.15927	9800.1
235.16934	8738.8
249.18535	5195.4
263.20044	8709.1
277.21661	5872.1
301.28925	3636.5
303.32477	5803.0
311.27277	3738.3
319.2998	7079.2
325.15518	3133.6
329.28348	17927.2
347.29483	94704.5
365.30539	41764.5
419.24313	3672.6
419.27676	4715.1
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HJ3
PEPMASS=419.336369
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -15.9741; sirius atomic difference: -3C, 4H, 1O; buddy atomic difference: -3C, 4H, 1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HJ3
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HJ3
SCANS=1466
ADDUCT=[M+H]+
EXACTMASS=418.329069453073
FORMULA=N/A
SPLASH=splash10-00dj-9611000000-ca3be33c273ab9e10109
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive HF
IONIZATION=ESI
CHROMATOGRAPHY=LC
55.01861	18263.5
55.05487	83689.7
57.03411	33504.6
57.07055	437121.2
57.07385	16175.2
58.07389	20228.6
64.90308	6799.3
67.05092	16194.5
67.05482	240943.7
67.05894	10448.8
67.50845	7530.5
68.05807	8129.6
69.03421	8908.3
69.07049	188185.7
70.07403	8334.9
71.02551	7800.0
71.04979	45535.6
71.08614	117195.1
72.08943	7148.9
73.68028	8115.7
74.09699	908730.8
75.10025	32415.8
79.05474	81500.2
81.0704	366721.8
82.07375	21153.8
83.0495	39080.9
83.08095	13520.0
83.08599	140651.4
84.08927	11693.6
84.12213	7994.6
85.06522	33841.9
85.10162	29372.6
91.05464	41986.8
93.07033	188883.0
94.07355	17403.4
95.04942	18843.3
95.08591	333555.9
95.09295	14202.6
96.0892	30875.9
96.8424	8158.4
97.06517	86908.8
97.10151	63787.5
98.068	7667.7
99.04475	14582.7
99.08073	23422.1
101.33133	7744.8
105.07013	78270.7
107.0858	170455.0
108.08901	17551.0
109.06482	18596.9
109.10142	173752.8
110.10471	12969.1
111.08112	38919.9
111.11701	24957.3
113.09619	14936.6
117.0701	20939.4
119.08565	66997.2
121.06442	11571.5
121.10133	200666.6
122.10468	21829.2
123.08038	23198.0
123.11706	59578.2
124.1202	11285.1
125.09616	21564.6
127.11173	101209.8
128.11406	9238.2
129.07031	8743.3
131.08549	46057.2
133.10118	74059.7
135.08099	14005.9
135.11682	175813.9
136.12029	13753.2
137.09654	17598.6
137.13225	24923.9
139.07498	8884.0
139.11154	12007.2
141.127	51081.5
142.13208	7821.1
143.08549	12533.1
145.10139	54006.0
147.08055	23626.3
147.11679	55888.9
149.02263	11614.0
149.09566	13489.4
149.1324	85617.7
151.11169	15620.6
151.14789	11059.5
153.09073	10277.7
153.12755	54657.2
155.03111	18065.2
155.14307	22092.3
157.10133	17450.9
159.11659	32784.2
161.09578	10841.2
161.13277	39189.7
163.07489	33374.1
163.11118	13939.5
163.14818	53093.9
165.0914	10195.9
165.12717	8590.0
167.10681	10903.9
167.1436	10346.9
169.15845	32183.3
171.11673	19629.5
173.09509	10715.2
173.13237	20651.7
174.36853	9153.1
175.11165	12195.0
175.14801	19551.4
177.12657	17390.9
177.16374	37610.9
179.14262	15907.2
181.12143	9522.1
181.15823	20392.1
183.17398	13534.3
185.13231	21727.5
187.11163	31664.8
187.14822	21461.1
188.11282	8299.9
189.12711	16181.6
189.16345	29465.8
191.14182	14866.4
191.17921	24264.6
193.15927	24406.3
195.13721	21896.5
195.17424	17057.8
197.13332	9139.4
197.15291	17491.1
199.149	11499.9
203.10709	12288.8
203.14462	11323.4
203.17975	15164.5
205.12314	13399.9
205.15916	39490.4
207.17346	18864.3
211.16908	23476.6
217.14273	30536.8
217.86938	19160.6
217.8951	41202.1
221.1539	11995.5
221.18976	22941.2
227.17906	11266.3
231.15845	25058.9
235.16956	24097.8
241.19513	10113.3
249.18541	11324.4
251.1788	23383.3
263.20013	9935.3
269.19083	46744.9
283.20486	16071.5
287.19894	18182.6
301.28543	14255.3
303.33157	14787.3
306.09509	8686.2
319.29822	17440.4
329.21283	36247.1
329.28342	43967.2
330.285	17710.7
347.22186	119138.0
347.29395	229982.2
348.22415	19598.7
348.2973	67613.6
365.30518	128115.4
366.30737	42627.0
371.10123	8868.8
419.27948	23251.6
422.26227	18454.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HJ4
PEPMASS=419.336498
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -15.974; sirius atomic difference: -3C, 4H, 1O; buddy atomic difference: -3C, 4H, 1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HJ4
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HJ4
SCANS=1467
ADDUCT=[M+H]+
EXACTMASS=418.32919839258
FORMULA=N/A
SPLASH=splash10-0002-9614000000-f73a06c94d4598970fd6
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
50.99808	964.3
55.05447	1000.0
57.07035	2344.7
57.40175	1033.2
58.73974	968.5
68.81387	885.2
68.93758	958.9
69.07018	1339.6
73.86104	1040.3
74.47579	1065.2
81.06986	1946.4
81.78385	987.6
92.25233	1042.6
93.06979	1939.4
95.08566	4254.5
105.06985	1217.9
107.08565	1628.5
109.10107	1730.5
121.10106	2950.6
123.99657	1018.5
127.11183	1201.0
135.11687	2089.2
141.12718	1081.0
143.06799	1057.9
149.13374	1054.9
170.87912	1051.2
203.79337	1064.3
231.16135	1107.0
244.93524	1157.9
329.28146	1641.6
347.2941	4859.6
365.30487	3605.4
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HJ5
PEPMASS=419.337272
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -15.9732; sirius atomic difference: -3C, 4H, 1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HJ5
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HJ5
SCANS=1468
ADDUCT=[M+H]+
EXACTMASS=418.329971884918
FORMULA=N/A
SPLASH=splash10-0532-3921000000-695754a9200b28748423
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
53.11679	1146.1
55.0184	2967.9
55.05482	20663.4
57.03403	9492.0
57.07041	52456.1
58.19603	1364.9
59.04971	8028.9
59.06102	3120.3
67.05467	42622.2
69.03381	11055.9
69.07026	40613.0
71.04947	17589.4
71.08588	22148.1
73.0653	1610.1
74.09664	7741.2
79.05444	23555.5
81.03361	2252.0
81.07014	96258.1
82.07347	3204.0
83.04951	16111.9
83.08563	28314.0
85.02876	2231.2
85.06497	25839.8
85.10116	3377.2
87.04441	1692.5
91.05423	20238.5
93.03336	1622.1
93.06999	64134.8
94.07323	1697.6
95.04929	22260.4
95.08563	98595.3
96.08901	6310.1
97.0649	29776.9
97.10128	18488.9
99.04408	21998.1
99.0806	12827.7
101.05992	8838.0
101.07116	3263.0
105.03365	2778.9
105.07003	43931.9
106.07332	3303.7
107.04921	7284.3
107.08569	74827.8
108.08912	6829.1
109.0649	27287.3
109.10133	80791.2
110.10499	2593.1
111.0439	8219.2
111.08049	24945.0
111.11677	5781.2
112.52472	1455.1
113.05988	8380.2
113.09646	9170.1
115.03912	3068.7
115.07513	3442.0
117.06981	12027.7
119.08569	48086.8
120.08909	2367.9
121.06483	17054.4
121.10135	67336.1
122.10467	3569.3
123.04469	5775.7
123.08073	27431.8
123.11706	38939.0
124.08412	1468.3
125.06023	11534.4
125.09635	30737.7
127.07542	12062.0
127.11191	19147.2
129.0546	2613.1
129.06975	3351.4
129.09094	2600.2
131.04953	3114.9
131.08571	41342.9
133.06473	7914.4
133.10143	56703.0
134.10443	2697.3
135.08063	21473.0
135.11699	61711.4
136.12059	2492.9
137.06003	7799.6
137.09613	15574.4
137.13258	9940.3
139.07547	11441.9
139.11182	12096.1
141.09116	10345.6
141.12772	14152.4
143.08609	17163.3
143.10655	2262.4
145.06468	3620.1
145.10123	43507.7
146.10454	3489.4
147.04482	1673.4
147.0806	17247.0
147.11702	39520.7
148.08365	1553.3
148.12077	1658.1
149.06001	9262.8
149.09637	28094.9
149.13278	34045.3
150.09959	2052.7
150.13632	2626.9
151.03915	2948.1
151.07542	10226.6
151.11203	22539.7
151.14827	2949.5
153.09132	11677.5
153.12779	16868.5
155.0713	2407.5
155.08568	3360.4
155.10669	8504.5
155.14296	2152.0
157.1015	22846.4
158.10443	2653.5
159.0808	13226.8
159.1169	33417.9
160.1209	2475.5
161.06076	2371.9
161.09627	14980.3
161.133	27091.4
163.07571	9307.7
163.11192	15141.5
163.14812	17257.8
165.05441	2328.8
165.09131	17025.8
165.12799	12048.3
167.07118	2699.1
167.1067	14898.5
167.14388	3062.4
168.10994	1967.6
169.0874	2879.7
169.10153	9417.0
169.12277	2300.1
169.15865	5872.1
171.07994	3651.8
171.11687	22247.6
172.12051	1594.5
173.0959	11112.2
173.11819	2447.5
173.13239	28361.6
175.07635	5067.2
175.11209	18347.2
175.14836	18238.2
177.09113	10016.6
177.12782	17472.1
177.16371	10108.0
178.05908	1492.2
179.10728	11784.2
179.14333	6497.8
181.08704	1976.1
181.10193	2512.3
181.12306	12495.3
183.10167	11905.0
183.11761	12356.0
183.13551	1557.1
183.17435	3721.2
185.09644	7379.0
185.11729	2418.1
185.13248	21345.6
185.14977	1765.1
187.11203	10616.8
187.13382	2109.2
187.14824	17276.3
188.15248	2154.8
189.09128	5580.9
189.12823	17048.2
189.16338	16361.6
191.10706	8393.1
191.14314	9023.3
191.17952	6531.0
193.08588	2060.2
193.12248	12282.6
193.15872	2520.3
195.10068	2942.2
195.1172	10167.0
195.13824	7027.6
195.17471	2955.5
196.12135	1537.1
197.07977	1906.2
197.09644	2279.6
197.11679	1603.6
197.13297	12224.4
197.15314	3084.9
199.11127	6021.1
199.14929	18268.6
199.16588	2979.4
201.09149	2913.2
201.12793	12192.4
201.14604	1859.9
201.16469	11600.2
203.10704	6859.0
203.14374	3596.9
203.1796	3760.6
205.12286	12930.4
205.15968	15563.7
205.19458	2235.8
207.11925	2448.7
207.13887	8996.2
207.1748	8809.1
209.11624	2132.9
209.13348	6295.0
209.15276	2891.7
210.13701	1666.2
211.11302	2512.9
211.13153	2322.9
211.1487	7896.3
211.16925	7907.8
213.09142	2874.4
213.12791	10389.8
213.14861	6736.8
213.16632	11471.9
215.10628	3326.8
215.14427	11182.0
215.17972	6078.7
217.12276	5781.6
217.14374	11018.1
217.16145	3447.4
219.13794	6262.3
219.1745	3810.7
221.13411	3755.9
221.15422	8836.4
221.19048	9782.2
223.11388	1910.8
223.14951	2736.2
223.16978	2075.2
225.1297	2278.4
225.16383	6354.4
225.18463	1864.9
227.1436	6623.6
227.17943	5814.9
229.12337	2566.9
229.16014	5135.3
229.19559	3089.9
231.1015	1875.6
231.13815	9536.1
231.1593	7402.6
231.17799	2435.7
233.1171	2640.3
233.155	11087.2
235.1497	3134.0
235.17014	8907.0
235.20589	2056.0
237.12672	2942.8
237.16553	2995.4
237.18533	2346.8
239.14417	2502.9
239.18027	3119.5
241.12329	1884.6
241.15938	2682.4
241.19582	3282.8
243.1376	2928.1
243.17511	3389.3
243.21022	2030.2
245.15466	2337.3
245.19078	3243.0
247.13148	3092.8
247.17085	2308.3
249.14694	2995.7
249.18524	3676.4
253.15872	2291.1
255.17412	6944.2
255.21039	8575.3
257.15396	7175.1
257.18945	6669.6
259.16949	3321.6
261.14774	1757.6
263.20264	3028.5
265.1954	3052.0
267.14206	1971.3
267.17514	3103.2
267.20825	1814.9
269.15411	3138.1
269.19028	6978.4
271.20648	3075.4
273.18552	5901.9
275.16678	2400.8
281.11957	1903.7
281.15338	1720.1
281.19037	2495.5
283.17007	1883.7
283.20392	2737.6
285.18625	2569.5
287.16409	1776.1
287.20111	2466.5
291.19614	1889.2
292.41525	1563.9
295.13498	1849.0
295.16879	2673.3
295.20505	1830.3
297.18414	3664.0
299.16217	2669.4
299.20175	2010.3
301.18198	1780.6
301.21609	8271.2
301.28876	2131.4
303.2016	1683.4
307.19995	1867.9
309.18384	2818.9
309.2179	1745.8
311.27319	3176.6
313.1796	2299.6
319.30017	2370.6
323.16626	1805.4
325.21683	2851.2
329.28302	13742.7
337.21667	7233.2
337.25394	2267.8
339.23273	2517.1
347.19873	1844.5
347.29501	97855.1
348.29822	10054.9
354.24863	1693.6
355.22711	6757.8
355.26379	5357.9
365.25473	4149.4
365.30551	74361.9
366.31168	10608.3
367.22961	2207.3
373.23746	3083.1
383.21951	7191.9
383.26352	12556.5
385.19781	3012.2
385.24023	2544.5
387.2164	3100.6
401.27356	16401.6
402.23547	2418.7
419.19513	3881.1
419.2305	22458.3
419.28848	37975.8
420.28415	6921.5
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HJ6
PEPMASS=419.337196
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -15.9733); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HJ6
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HJ6
SCANS=1469
ADDUCT=[M+H]+
EXACTMASS=418.32989637630703
FORMULA=N/A
SPLASH=splash10-0awa-9600000000-0e4dc27683a7c226613c
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
55.05489	2998.1
57.07062	11237.5
59.80539	1079.7
64.07826	17402.9
67.0547	12925.7
69.03381	1529.0
69.07053	12595.9
69.0735	1356.4
71.08603	13441.3
71.93104	1173.5
77.95914	1176.0
79.05483	6859.5
81.07035	30177.3
83.04954	1551.8
83.08595	9634.1
85.06583	1233.8
85.10165	6056.8
87.52286	1165.0
91.05447	2548.6
93.07025	10927.1
95.04964	1272.4
95.08582	28428.4
97.06521	2821.6
97.10166	10659.1
105.07027	7229.7
106.26723	1126.7
107.0859	11966.3
109.10144	13986.0
111.08103	1188.9
119.08571	6856.5
121.10129	15387.0
123.08027	1479.6
123.11728	2496.0
124.83702	1289.6
125.09635	9293.5
133.10109	6175.5
135.11711	8325.2
137.09624	1908.1
137.13234	1566.6
139.11194	4618.8
145.1012	5573.9
147.11687	6020.2
149.09537	1685.9
149.13257	5189.2
155.14317	1774.7
159.11711	5825.7
161.13217	6502.2
175.14832	1770.0
177.12805	1889.6
177.16437	1323.0
183.11932	1256.4
185.13293	1519.1
189.12761	1899.7
197.19006	1529.9
207.13699	1637.1
210.2041	1239.6
211.20685	2249.8
236.14723	1534.5
247.13486	1329.0
265.1832	1390.3
292.23703	1462.1
329.285	2050.0
347.29489	10418.0
419.23434	2306.6
419.28201	2851.9
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HJ7
PEPMASS=419.337024
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -15.9735; sirius atomic difference: -3C, 4H, 1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HJ7
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HJ7
SCANS=1470
ADDUCT=[M+H]+
EXACTMASS=418.32972412417104
FORMULA=N/A
SPLASH=splash10-0592-9511000000-b67745901cc4cdee79be
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive HF
IONIZATION=ESI
CHROMATOGRAPHY=LC
51.53129	3492.8
51.68952	3340.6
55.0548	3622.4
55.7209	3314.3
56.79295	3449.2
57.07061	48099.3
60.13021	3255.1
67.05482	13230.5
69.07034	10660.5
71.04981	5636.3
71.08626	54295.1
72.13586	3891.8
74.09689	6119.6
79.05474	4340.3
81.07036	21695.5
83.08576	8518.9
85.10162	24435.1
93.07031	7057.7
95.08606	24010.1
105.07022	4366.6
107.08538	9358.1
109.10125	15427.3
118.92696	3611.1
119.08547	6644.3
121.10107	12139.4
123.1167	6318.9
123.95278	3906.6
133.1008	4608.6
135.11708	9103.3
149.02377	43739.2
149.13235	5358.1
163.14828	3830.8
169.15744	3860.6
170.7305	4054.0
175.1481	4617.9
177.12881	5510.3
205.12233	4822.8
218.60098	20199.2
296.7814	4237.1
329.28473	6026.9
347.29376	14602.4
365.30414	6150.2
392.72104	3820.5
395.06332	3788.2
419.28217	6311.3
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HJ8
PEPMASS=419.336811
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -15.9737; sirius atomic difference: -3C, 4H, 1O; buddy atomic difference: -3C, 4H, 1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HJ8
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HJ8
SCANS=1471
ADDUCT=[M+H]+
EXACTMASS=418.329511165759
FORMULA=N/A
SPLASH=splash10-05mk-2953000000-24efd8d785770047f432
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
75.04453	1923.8
79.05433	14943.4
81.03355	2778.4
81.07006	36060.5
81.07443	2802.1
83.04931	8864.6
83.08556	14853.7
85.02837	3605.6
85.06491	10077.0
85.10116	5320.2
86.73388	1746.2
90.12754	1772.0
91.05404	10851.0
93.07003	25262.7
95.04919	8899.1
95.08568	40358.4
97.02854	3076.7
97.0647	12177.4
97.10141	6896.0
99.04392	8471.1
99.08048	4160.5
100.97507	2219.3
101.05983	2979.2
101.96054	1915.9
105.07013	22075.1
107.04918	3628.7
107.08569	30334.9
108.78281	1783.0
109.06491	16060.9
109.10147	21717.6
109.10831	3230.6
110.06819	1744.8
111.04424	5296.8
111.08074	8204.4
111.11646	2408.3
113.05956	4510.0
113.09647	4835.4
115.03922	6391.1
115.07549	2431.6
117.07001	5967.7
119.04897	2746.9
119.08591	17801.7
120.08978	2324.1
121.06508	8173.6
121.10155	27057.7
123.04427	3065.3
123.08052	9467.8
123.11727	11880.2
125.05984	9892.5
125.09626	5688.5
127.03908	4257.9
127.07616	2260.5
127.11221	9909.9
129.05504	4278.7
129.0701	4606.4
129.09132	2480.8
130.66225	1735.6
131.08589	11477.3
133.0652	4847.2
133.10149	21099.1
134.10478	2323.8
135.04448	4376.6
135.0809	14014.6
135.11719	23354.2
137.06017	4094.7
137.09679	6885.3
137.13254	3220.5
138.09196	1824.0
139.03943	3405.7
139.07549	4181.6
139.11169	3653.1
140.07928	2375.8
141.05466	5252.6
141.07024	2513.7
141.09143	3098.2
141.12788	4826.7
143.08556	8006.2
145.0649	4760.1
145.10158	15832.0
146.19044	1828.1
147.08107	11033.5
147.1169	10550.5
149.02393	11950.9
149.05965	8915.9
149.09662	12002.9
149.13301	9590.7
151.07541	8432.0
151.11172	3840.1
153.05472	6167.0
153.09087	5429.7
153.12764	6762.4
155.07083	4233.3
155.0854	3777.3
155.10652	3065.0
155.1434	1993.3
157.065	2114.7
157.10109	10586.0
158.10478	2494.0
159.08096	9496.3
159.11699	12034.8
161.05894	3081.7
161.09624	8007.3
161.13281	5325.3
162.09967	2498.8
163.07556	9641.8
163.1118	8650.6
163.14792	8718.3
165.05466	3462.0
165.09091	6190.9
167.0704	5188.5
167.08443	2592.5
167.10721	3936.7
169.0871	3698.3
169.10133	7870.4
170.10619	2012.8
171.08087	4440.8
171.11687	11652.4
172.12106	2894.0
173.06004	3456.4
173.09671	12420.8
173.13249	6358.7
175.07503	7218.5
175.11218	7695.0
175.14812	4554.1
177.05472	2827.3
177.09207	9154.7
177.12827	3912.2
177.16374	5884.9
179.07091	4574.0
179.08595	3055.0
179.10698	6610.1
179.14331	2650.3
181.08585	5238.4
181.10075	3709.5
181.12334	2501.3
181.15904	2521.1
183.06485	2761.1
183.08018	3764.9
183.10258	2989.7
183.11748	8740.6
185.09662	8590.6
185.13274	8093.0
187.07542	6455.1
187.112	8518.5
187.14836	5109.3
189.0916	9361.4
189.12839	4939.2
189.16371	4438.2
191.07048	3306.5
191.10684	7021.3
191.14369	4390.7
191.17894	2670.1
193.08618	3751.8
193.12254	3764.0
193.1593	4400.1
195.10129	7695.1
195.11734	5875.9
195.13638	2984.9
197.09647	5187.0
197.13329	8297.5
199.07721	2652.5
199.11168	6330.4
199.13138	2317.3
199.1489	5853.0
201.09177	6033.4
201.12772	7541.7
203.07059	4491.3
203.10695	8484.8
203.14281	2361.3
203.18019	3028.2
205.08611	5782.3
205.12263	4590.1
205.15849	3255.8
207.101	4629.7
207.11827	3641.7
207.17355	3429.9
209.09697	5101.2
209.11571	3695.3
209.13351	5198.1
211.07649	3888.7
211.11189	7642.3
211.14815	7733.7
211.16695	2481.0
213.09111	5588.6
213.1288	9894.6
215.1067	8379.2
215.1436	3051.2
217.12303	5012.8
217.14371	6417.4
219.11819	2399.2
219.13728	4176.9
221.11565	3420.9
221.13412	4165.6
221.15288	2582.9
221.19025	5871.4
223.1132	4606.3
223.14929	4194.9
224.13666	2396.3
225.09113	6002.2
225.12816	8080.2
225.16429	3081.9
227.1068	6914.7
227.14397	4065.8
227.17886	2608.6
229.12274	7937.0
229.15848	2908.6
231.10196	7145.3
231.13792	5455.6
231.15956	6041.0
233.07851	2392.5
233.11729	2863.8
233.15269	2383.4
235.11325	3548.1
235.14917	4156.0
235.16936	4160.5
237.11172	6344.0
237.16457	4525.0
239.1076	11195.0
239.14343	7516.3
241.08481	3929.5
241.12228	4825.6
241.15862	3234.9
243.10181	4064.3
243.13832	6175.2
245.11765	6237.0
245.15442	2822.1
247.0939	2549.0
249.09081	3661.5
249.12737	5100.5
249.16403	3483.1
249.18692	2598.2
250.11685	2644.6
251.14417	4250.3
253.08533	4871.8
253.12413	11758.4
253.15846	5046.7
255.1019	2805.7
255.13872	5470.5
255.17453	2579.5
257.11777	6948.5
257.15363	6413.8
259.09637	3068.1
259.13177	4499.9
260.0997	3099.0
261.11368	4674.5
263.14505	4507.1
265.12335	3207.2
265.15967	3027.4
267.10147	7670.9
267.13809	7754.2
267.17227	3389.2
269.11688	2736.0
269.15445	4311.4
271.09799	3564.0
271.133	8067.9
271.16879	5038.4
273.11362	2613.9
273.15027	3177.6
277.15887	2716.3
281.11774	8532.9
281.15353	11383.5
281.18744	3670.8
283.16968	4139.4
285.11111	3867.6
285.14801	8684.3
285.18335	2913.9
287.12915	3953.2
291.13617	3570.6
295.09753	4569.6
295.13217	5342.0
295.16946	6930.1
297.14877	3618.5
297.18475	3789.3
299.12637	7402.3
299.1629	9212.6
299.19733	2722.5
301.14163	3404.0
305.15369	2855.4
309.11209	5549.7
309.14862	9958.0
309.1821	3907.4
310.13998	3032.6
311.27347	2816.1
313.10736	4663.1
313.14395	6513.1
313.181	7941.8
314.13882	6228.9
315.19534	2323.7
317.13815	4592.3
317.17307	3705.3
323.16379	5417.0
323.19931	3690.6
327.12866	9848.3
327.15692	10963.5
329.28421	9731.9
337.14352	3774.0
338.13196	3638.5
341.13672	4539.5
341.17456	13730.2
341.20981	2888.7
343.18915	3204.1
345.13272	6075.6
345.17029	6105.1
347.29465	57550.6
351.15646	2444.6
351.19522	2579.8
352.14157	2429.5
352.18411	2320.3
355.11694	2914.3
355.15454	5400.4
355.19138	3748.8
356.19287	3164.5
359.14822	5052.7
359.18622	10769.2
365.30505	47124.6
369.13116	3458.3
369.16776	13292.9
369.20718	4616.8
370.15796	4251.1
373.1633	3232.2
383.18042	4182.6
383.22314	5546.9
387.14178	7443.2
387.18314	13331.3
387.22174	2743.2
401.1915	9519.7
401.23782	3991.3
402.19586	6716.9
419.16403	18817.3
419.20859	32257.2
419.24695	7437.6
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HJ9
PEPMASS=419.336874
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -15.9736; sirius atomic difference: -2C, 4N, -3O; buddy atomic difference: -3C, 4H, 1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HJ9
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HJ9
SCANS=1472
ADDUCT=[M+H]+
EXACTMASS=418.32957389
FORMULA=N/A
SPLASH=splash10-00rb-0955300000-38729719f8287aaf2a40
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
95.07108	104.0
95.08637	293.0
103.05666	95.0
105.06847	105.0
107.08337	87.0
109.09907	95.0
111.08509	74.0
121.10216	196.0
121.13144	114.0
127.25747	26.0
133.09451	65.0
135.08034	119.0
135.11464	268.0
136.12529	86.0
137.08879	134.0
145.10081	138.0
147.0658	78.0
149.13385	62.0
153.03284	65.0
153.13008	69.0
157.10159	66.0
162.13997	48.0
163.01869	92.0
163.10745	98.0
163.14178	31.0
163.90498	37.0
164.14764	48.0
166.16373	72.0
167.14542	26.0
169.16473	155.0
177.15733	119.0
181.08495	60.0
183.17688	77.0
186.14021	81.0
189.16832	104.0
191.15088	59.0
192.09843	55.0
193.15846	116.0
195.14758	133.0
195.18134	94.0
197.14143	70.0
199.04309	34.0
199.06772	88.0
199.15117	82.0
201.16469	38.0
204.18088	89.0
205.06779	102.0
205.16237	146.0
207.17273	93.0
209.13136	40.0
217.15062	75.0
221.18777	114.0
227.19066	72.0
231.18613	55.0
235.21278	96.0
235.23909	88.0
237.14952	50.0
249.12578	58.0
249.22157	78.0
251.04329	73.0
251.13095	61.0
251.20297	82.0
253.17526	61.0
254.10349	75.0
259.23352	104.0
262.15524	69.0
265.21625	69.0
276.17422	28.0
281.15836	75.0
285.21436	43.0
290.20013	38.0
297.18274	98.0
297.25134	81.0
300.20667	61.0
301.28424	56.0
305.16638	49.0
310.095	86.0
311.18936	69.0
317.20602	100.0
329.28668	72.0
330.14185	63.0
330.28357	52.0
342.17462	62.0
346.27066	67.0
347.29251	177.0
347.40128	97.0
348.12903	76.0
348.29343	95.0
350.30408	66.0
354.3989	30.0
361.19971	63.0
362.29456	89.0
363.21091	51.0
365.31354	80.0
366.28998	51.0
369.17554	94.0
371.18173	38.0
372.28189	55.0
373.15622	34.0
376.22079	92.0
377.29437	94.0
380.2381	65.0
381.16153	77.0
381.28146	117.0
385.10724	54.0
387.1806	72.0
402.23245	84.0
403.0751	80.0
403.27866	68.0
418.26248	45.0
418.31232	449.0
419.20505	68.0
419.25677	55.0
420.17221	39.0
420.26517	141.0
420.32761	77.0
421.27872	102.0
423.02209	46.0
423.1124	28.0
423.17325	31.0
423.22318	32.0
532.19263	83.0
532.29749	45.0
558.18921	93.0
641.23956	26.0
1453.66089	81.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HJA
PEPMASS=419.337374
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -15.9731); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HJA
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HJA
SCANS=1473
ADDUCT=[M+H]+
EXACTMASS=418.330074134316
FORMULA=N/A
SPLASH=splash10-0002-7911000000-2ab4837e195e2809d4fa
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
50.42564	4704.7
53.00305	4884.4
53.03934	5088.2
55.05501	21592.0
57.07066	165257.6
61.02918	27239.2
63.6593	4535.6
67.05492	68806.1
69.03423	11558.1
69.07056	62746.8
71.04975	30306.3
71.08221	11047.3
71.08618	235298.8
79.05482	77935.6
81.03406	187600.3
81.07047	180237.9
83.04968	9765.7
83.08602	145913.8
85.06536	13886.8
85.10175	143036.4
85.10686	8491.8
89.02377	15994.5
91.05482	35602.9
91.75883	5533.3
93.0703	91484.0
95.04967	18776.3
95.08597	259594.8
97.02885	142163.9
97.06517	84437.8
97.09665	4257.3
97.10159	188978.3
97.10789	9399.5
99.8489	5843.5
105.07021	95170.5
107.04971	5824.8
107.08582	32834.6
109.06495	10332.3
109.10149	168921.3
111.04438	23551.6
111.08041	7636.3
111.11002	7266.2
111.11712	105447.6
113.02354	12290.4
113.05988	54273.7
115.03921	146392.0
119.08578	119420.4
119.09428	6416.7
121.06487	67509.7
121.1012	52547.8
123.04396	17249.3
123.08024	9797.1
123.11704	118327.4
125.06017	13397.6
125.13266	33789.5
127.14793	10654.1
129.05476	42060.8
131.07021	11033.6
131.08546	13231.9
133.04947	7910.4
133.06482	20264.0
133.10118	64488.5
135.08067	16524.5
135.11678	33819.6
137.06015	12830.0
137.09621	11552.3
137.13245	61398.5
139.07535	116865.9
139.14806	17235.7
141.0435	10464.5
141.05453	199748.0
143.07079	10526.3
145.10114	8457.7
147.08041	21848.5
147.11674	40120.5
149.02328	259130.4
149.09561	10225.2
149.13258	17397.3
151.07545	62835.6
151.11224	7145.7
151.14827	36650.6
153.05467	32485.4
153.09058	11201.0
153.16374	8383.3
155.07042	13212.9
157.08568	48294.3
159.06525	62964.3
161.09578	18108.3
161.13235	32412.9
163.1124	10067.2
165.09108	43171.9
165.16415	19557.4
169.08572	7947.9
171.1172	9768.8
175.09694	8455.6
175.11226	11818.7
175.1483	20450.4
179.10648	68769.4
179.17982	9876.7
189.12811	6242.5
189.16298	6503.2
191.14331	7825.8
193.12198	43731.7
193.1955	12768.4
205.19531	11440.0
207.1378	16964.8
221.22542	10480.3
235.24251	49883.0
247.24048	15116.3
253.2524	87944.9
259.2421	6901.3
261.25729	38426.6
263.27328	25020.7
277.2887	11132.3
279.26868	10537.0
285.25632	12472.0
287.27316	239421.9
301.28903	34917.1
305.28363	64115.2
311.27316	20324.0
319.29953	13012.6
323.29556	30405.0
329.28351	49962.9
347.29431	281756.4
365.30408	78078.0
383.31531	36868.0
408.08664	6191.8
419.28217	27888.2
419.35168	26391.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HJB
PEPMASS=419.337632
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -15.9729); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HJB
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HJB
SCANS=1474
ADDUCT=[M+H]+
EXACTMASS=418.33033224
FORMULA=N/A
SPLASH=splash10-00kb-0934100000-6df73af7154dd9845553
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
95.07217	100.0
95.08649	141.0
96.08492	90.0
97.06512	225.0
97.10179	174.0
105.07449	86.0
105.118	37.0
106.07958	80.0
107.08781	335.0
107.37035	51.0
107.6957	87.0
107.88445	48.0
109.06692	57.0
109.10828	205.0
112.72626	40.0
113.04108	67.0
119.08764	179.0
121.10252	283.0
123.08289	171.0
123.11715	177.0
125.10065	90.0
127.0985	73.0
127.1141	88.0
128.0002	57.0
129.06424	68.0
131.0847	117.0
133.1057	79.0
133.12796	63.0
134.1082	84.0
135.11633	135.0
136.11852	77.0
138.09691	92.0
141.12082	160.0
143.10757	65.0
147.11971	53.0
148.11746	160.0
149.13013	295.0
150.0927	72.0
151.10374	108.0
151.14549	157.0
153.12695	152.0
155.10054	101.0
157.09964	180.0
159.11493	97.0
161.09647	169.0
161.13153	100.0
163.14317	62.0
168.09093	64.0
169.09856	66.0
169.16074	325.0
170.16364	77.0
171.11607	132.0
173.13176	70.0
175.14647	47.0
177.0876	64.0
177.12274	142.0
177.15091	77.0
177.17258	253.0
178.0789	64.0
179.10493	109.0
179.14464	99.0
179.45708	59.0
181.15472	86.0
182.12415	44.0
182.16017	69.0
183.13727	162.0
183.17375	116.0
184.06422	70.0
185.13483	168.0
186.13503	82.0
191.14912	68.0
191.18512	136.0
192.18311	105.0
192.84842	50.0
193.04805	101.0
195.125	120.0
195.14166	85.0
195.1669	85.0
197.15356	73.0
197.96988	58.0
199.01443	92.0
199.13707	255.0
199.16643	89.0
201.06335	49.0
201.12468	76.0
201.16563	84.0
202.17754	68.0
203.19438	76.0
205.15843	88.0
205.19052	49.0
206.15636	54.0
207.16861	120.0
207.41548	29.0
211.16731	123.0
212.17542	59.0
213.14835	92.0
214.15549	57.0
217.14597	87.0
219.17821	180.0
221.11812	86.0
221.18735	53.0
221.20683	100.0
223.16855	57.0
225.58957	31.0
229.19748	66.0
231.13947	69.0
233.22264	56.0
235.16846	136.0
244.0343	85.0
245.18988	96.0
245.22374	45.0
247.14374	74.0
247.20801	67.0
249.1837	88.0
249.21812	57.0
251.0963	44.0
261.22379	66.0
263.20566	230.0
264.19891	54.0
275.28186	83.0
278.10693	76.0
283.24689	99.0
295.18121	61.0
297.09097	30.0
301.24731	83.0
302.16965	42.0
311.14612	93.0
311.20465	27.0
311.30054	68.0
312.29355	85.0
316.23477	28.0
317.05765	64.0
319.14389	90.0
319.29269	151.0
320.23218	32.0
329.28638	178.0
330.28427	52.0
330.32016	29.0
331.76437	26.0
335.81238	77.0
336.13617	86.0
337.06476	70.0
341.23984	80.0
347.29831	932.0
347.96121	40.0
348.30426	214.0
353.09924	75.0
354.15344	58.0
357.06644	70.0
362.19507	61.0
365.3096	438.0
366.31519	115.0
367.32245	75.0
369.26825	65.0
371.21112	84.0
386.32034	66.0
387.25415	56.0
389.03412	43.0
400.28348	91.0
403.29633	64.0
417.2829	47.0
418.26642	67.0
418.31479	437.0
418.44769	47.0
419.31113	163.0
420.27707	46.0
421.2381	87.0
422.3114	97.0
423.31668	126.0
430.26456	73.0
501.35339	69.0
559.15076	27.0
667.21198	51.0
727.42194	26.0
826.48828	80.0
856.9361	42.0
1398.22778	99.0
1467.02551	116.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HJC
PEPMASS=419.347444
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=15.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -15.9631; sirius atomic difference: -4C, 4H, 2N; buddy atomic difference: -4C, 4H, 2N); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HJC
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HJC
SCANS=1475
ADDUCT=[M+H]+
EXACTMASS=418.34014406
FORMULA=N/A
SPLASH=splash10-014i-0301900000-63142e606078355e4b12
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=microTOFLC Q
IONIZATION=ESI
CHROMATOGRAPHY=LC
95.07713	140.0
129.04971	120.0
141.05219	2040.0
149.01675	1680.0
149.13829	148.0
151.07094	304.0
153.05043	2976.0
154.05643	632.0
163.14328	176.0
173.09344	272.0
177.12402	164.0
179.10193	120.0
205.1167	208.0
205.2213	176.0
207.14027	248.0
223.12909	164.0
233.23038	156.0
279.18152	148.0
293.18848	288.0
301.29391	168.0
319.30743	144.0
329.28561	308.0
343.56598	120.0
347.29343	1620.0
348.28421	228.0
373.33395	312.0
383.32697	456.0
401.33984	604.0
402.33401	264.0
410.81812	204.0
417.36053	276.0
418.18048	152.0
419.35046	13624.0
420.35318	3564.0
421.34949	600.0
422.36966	304.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HJD
PEPMASS=419.352033
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -15.9585; sirius atomic difference: 1C, 4H, -2O; buddy atomic difference: 1C, 4H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HJD
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HJD
SCANS=1476
ADDUCT=[M+H]+
EXACTMASS=418.344733283736
FORMULA=N/A
SPLASH=splash10-0f6t-9613100000-101268a9cba10395b8ec
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
51.35139	1121.8
53.56953	1121.9
57.07056	1849.0
63.31513	1436.4
68.60049	1362.3
69.07024	1322.0
71.08578	2043.4
74.99929	1545.6
81.06992	1811.6
83.08581	2643.2
85.06515	2194.7
85.52186	1484.2
85.8529	1582.0
89.83102	1315.9
90.7413	1498.4
91.073	1357.1
95.08553	2383.0
103.90149	1629.8
109.10121	2572.6
111.1169	1537.1
112.64564	1679.0
153.0545	9319.5
165.09201	1482.3
173.2713	1617.4
174.85001	1606.3
261.61398	1761.5
272.35162	1613.1
329.28488	1562.2
347.29675	7228.7
382.25211	1603.5
435.9642	1733.8
437.39435	1720.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HJE
PEPMASS=419.35204
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -15.9585; sirius atomic difference: 1C, 4H, -2O; buddy atomic difference: 1C, 4H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HJE
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HJE
SCANS=1477
ADDUCT=[M+H]+
EXACTMASS=418.344739683452
FORMULA=N/A
SPLASH=splash10-0udi-2903200000-94a15ad9248d94244f4d
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
54.57808	1177.1
57.07029	1720.3
69.9953	1011.5
71.08598	2065.7
83.08591	1921.7
95.08523	2283.1
107.31958	1315.6
107.53434	1426.8
123.73051	1314.2
141.05476	5689.9
144.67592	1198.6
151.07516	2589.9
153.05467	20187.3
163.35329	1168.3
285.58051	1666.7
329.28442	1748.5
329.90228	1235.4
346.72922	1246.2
347.29462	8160.4
419.34943	3815.1
419.38019	4326.6
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HJF
PEPMASS=420.348633
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=40.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -14.9619; sirius atomic difference: 3H, 1N, -2O; buddy atomic difference: 3H, 1N, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HJF
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HJF
SCANS=1478
ADDUCT=[M+H]+
EXACTMASS=419.3413328125
FORMULA=N/A
SPLASH=splash10-05us-6921000000-81072f21df64b536f828
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
50.21381	920.3
50.21398	1466.9
50.21415	1692.0
50.21432	1477.5
50.21449	938.7
53.00222	1309.9
53.00241	2093.4
53.00259	2250.2
53.00277	1679.0
53.00296	784.1
53.05259	704.9
53.05277	1438.2
53.05295	1885.5
53.05313	1751.0
53.05332	1155.5
54.30095	857.6
54.30114	1588.4
54.30133	1958.7
54.30152	1714.5
54.3017	1022.2
55.0177	885.7
55.01789	2152.5
55.01809	3386.6
55.01828	5547.4
55.01847	2989.3
55.01867	1679.2
55.01886	649.2
55.05375	287.0
55.05394	2004.8
55.05413	6582.0
55.05433	13780.7
55.05452	21535.7
55.05471	22917.8
55.05491	15548.4
55.0551	8025.7
55.0553	2112.2
55.05549	218.2
56.05757	866.7
56.05777	1572.2
56.05797	1871.2
56.05817	1531.4
56.05837	790.3
56.1289	820.6
56.1291	1453.2
56.1293	1852.5
56.1295	1809.9
56.1297	1327.0
57.03334	1155.8
57.03354	2854.0
57.03374	4520.6
57.03395	5018.4
57.03415	4010.5
57.03436	2267.8
57.03456	902.3
57.06872	905.6
57.06892	1033.6
57.06913	2270.0
57.06933	3450.8
57.06953	9112.0
57.06974	29308.7
57.06994	63105.9
57.07015	99750.0
57.07035	105847.8
57.07056	70389.7
57.07076	35237.2
57.07096	8924.8
57.07117	1499.5
57.07138	1072.4
57.07158	958.4
57.07176	3607.9
57.07196	56.2
58.07298	617.3
58.07318	1656.1
58.07339	2726.8
58.07361	3152.9
58.07382	2632.5
58.07403	1542.5
58.07424	563.7
58.96032	622.2
58.96054	1546.6
58.96075	2142.5
58.96096	1947.4
58.96118	1132.4
60.69496	772.3
60.69519	1562.1
60.69541	1915.0
60.69563	1576.7
60.69586	824.1
67.05341	790.3
67.05367	3482.9
67.05392	10875.8
67.05418	19657.4
67.05444	27288.8
67.05471	23157.0
67.05497	13921.6
67.05523	5237.1
67.05549	1104.4
67.05575	89.3
68.05688	523.0
68.05715	1629.7
68.05742	3042.9
68.05768	3852.8
68.05795	3412.1
68.05821	2039.5
68.05848	724.7
69.03329	1435.6
69.03356	2292.9
69.03383	2391.8
69.0341	1609.2
69.03438	539.0
69.04444	872.3
69.04472	1654.6
69.04498	1964.8
69.04526	1561.7
69.04553	759.2
69.0687	759.4
69.06896	1968.8
69.06924	6764.3
69.06951	21891.1
69.06978	40464.1
69.07005	57572.4
69.07033	50172.1
69.07059	30337.1
69.07087	12004.9
69.07114	2735.4
69.07141	504.7
70.07285	1023.4
70.07312	1870.3
70.0734	2348.6
70.07368	2111.2
70.07396	1297.7
71.0485	521.5
71.04879	1610.1
71.04907	2860.0
71.04935	3389.3
71.04964	2821.8
71.04992	1593.6
71.05021	527.2
71.08406	432.0
71.08434	1844.7
71.08463	5571.0
71.08492	17266.4
71.0852	47521.6
71.08548	80282.1
71.08576	102082.8
71.08605	78158.0
71.08633	45326.0
71.08662	14155.4
71.0869	2706.5
72.0882	909.1
72.08849	2677.2
72.08878	4892.2
72.08907	6437.4
72.08936	4761.7
72.08965	2525.6
72.08994	1017.3
75.02493	503.3
75.02525	1084.1
75.02555	3663.5
75.02586	6476.0
75.02617	8598.7
75.02647	6929.4
75.02679	4080.0
75.02709	1350.3
75.0274	625.4
79.05297	552.3
79.0533	2218.9
79.05363	7155.6
79.05397	12912.6
79.0543	17754.1
79.05463	14885.1
79.05497	8933.1
79.05531	3403.1
79.05563	851.4
79.43973	1102.2
79.44006	1834.7
79.4404	2035.5
79.44073	1575.9
79.44107	791.1
81.06778	231.7
81.06813	1467.1
81.06847	2771.8
81.06882	9326.6
81.06917	31922.0
81.06951	66433.7
81.06986	103476.4
81.07021	105738.2
81.07055	69110.8
81.0709	34189.2
81.07124	9311.0
81.07159	2071.0
81.07194	1081.1
81.07228	523.1
82.07224	678.4
82.07259	1748.5
82.07294	3085.5
82.0733	5953.3
82.07365	5351.2
82.074	2391.3
82.07435	1165.2
82.0747	388.8
82.93621	1303.3
82.93657	1935.0
82.93693	2099.1
82.93729	1661.3
82.93764	878.8
83.04809	837.8
83.04845	2292.8
83.04881	4079.8
83.04916	5075.8
83.04952	4517.4
83.04988	2787.3
83.05024	1068.9
83.08363	673.7
83.08399	1285.6
83.08435	5315.6
83.08471	19430.3
83.08508	42983.3
83.08543	68561.0
83.08579	73986.6
83.08615	50130.3
83.08651	26006.9
83.08687	7573.8
83.08723	1850.5
83.08759	864.1
84.08791	818.9
84.08828	2027.6
84.08865	4180.3
84.08901	5655.1
84.08938	4333.9
84.08974	1859.3
84.0901	660.7
85.02786	1310.9
85.02824	2112.2
85.0286	2322.8
85.02898	1778.5
85.02935	858.1
85.06357	525.8
85.06393	2822.5
85.06431	7075.7
85.06468	11651.3
85.06506	13149.4
85.06542	9076.9
85.0658	4691.1
85.06617	1181.4
85.06654	17.4
85.0997	1010.4
85.10007	3679.8
85.10044	12619.2
85.10081	25231.0
85.10119	38539.8
85.10156	37828.9
85.10193	24161.7
85.1023	11417.8
85.10268	2905.7
85.10305	520.2
86.09531	693.2
86.0957	2016.2
86.09607	5037.5
86.09645	6880.6
86.09683	5509.3
86.09721	3148.4
86.09759	1148.3
86.09797	446.2
86.10403	1501.6
86.10441	2588.0
86.10479	3129.6
86.10516	2753.0
86.10555	1707.4
86.10593	652.7
88.05665	1037.5
88.05704	1779.8
88.05743	2141.6
88.05783	1827.5
88.05822	1007.4
89.05854	547.4
89.05894	1770.8
89.05933	3349.8
89.05974	4239.7
89.06013	3785.8
89.06053	2345.6
89.06093	914.0
89.21459	1197.4
89.215	2032.2
89.21539	2310.4
89.21579	1841.6
89.21619	989.3
91.05257	638.1
91.05298	1268.9
91.05339	4151.2
91.0538	7656.4
91.05421	11115.9
91.05463	10404.0
91.05504	6541.5
91.05545	2890.5
91.05586	478.5
91.47136	1478.0
91.47177	2678.0
91.47218	3406.2
91.4726	3167.0
91.47301	2120.7
91.47343	1011.8
93.03458	942.7
93.03501	1700.4
93.03544	6471.6
93.03587	22566.1
93.03629	43508.3
93.03671	64011.1
93.03714	58359.8
93.03757	36088.1
93.03799	15541.5
93.03841	4005.4
93.03884	1272.7
93.03925	1299.4
93.03968	1059.8
93.0401	982.5
93.06821	982.8
93.06863	3345.5
93.06906	11593.4
93.06949	22542.9
93.06992	33533.2
93.07034	31419.6
93.07076	19662.9
93.07119	8774.1
93.07162	2215.3
93.07204	486.6
93.56239	990.1
93.56282	1571.3
93.56325	1870.7
93.56368	1666.8
93.56411	1039.6
94.03545	1444.8
94.03587	2857.9
94.03631	3728.2
94.03674	3434.6
94.03718	2218.3
94.03761	941.2
94.07221	548.0
94.07265	1814.3
94.07308	3446.6
94.07351	4247.2
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94.07438	1929.8
94.07481	575.4
95.04785	799.5
95.04829	2742.6
95.04873	6139.8
95.04916	9795.6
95.04961	10324.0
95.05005	6757.8
95.05048	3267.3
95.05093	662.2
95.08291	1002.5
95.08335	1795.5
95.08379	2957.9
95.08423	10002.5
95.08467	33701.7
95.08511	66221.9
95.08555	99614.9
95.08599	95103.0
95.08643	60134.9
95.08687	27760.3
95.08731	7254.3
95.08775	1716.1
95.08819	1187.2
95.08863	765.6
96.0876	462.9
96.08805	2836.6
96.08849	5967.1
96.08894	9204.3
96.08939	8756.4
96.08984	5494.4
96.09028	2515.9
96.09073	774.2
97.06258	994.6
97.06303	1633.9
97.06348	6041.1
97.06393	20979.9
97.06438	40656.9
97.06484	60294.7
97.06529	55874.3
97.06575	34791.4
97.0662	15241.5
97.06666	3992.9
97.06711	1187.6
97.06756	1063.0
97.06799	4452.0
97.06845	227.9
97.09933	1027.5
97.09979	3377.5
97.10024	12132.7
97.1007	26529.3
97.10115	42090.7
97.10161	44362.7
97.10206	29307.0
97.10252	14545.0
97.10297	3569.3
97.10342	591.2
97.55512	1115.2
97.55557	1986.4
97.55603	2418.3
97.55649	2134.2
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98.06664	729.0
98.0671	1544.3
98.06757	3813.8
98.06802	6277.9
98.06848	6517.2
98.06895	4279.0
98.0694	1645.4
98.06986	588.4
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98.10442	2456.3
98.10488	2630.6
98.10534	1877.2
98.1058	747.0
98.98215	682.7
98.98263	2109.0
98.98309	7646.7
98.98356	18241.5
98.98402	29616.9
98.98449	33347.5
98.98496	23137.2
98.98543	12208.1
98.98589	3526.2
98.98636	684.8
98.9887	1000.5
98.98917	1858.4
98.98963	2248.3
98.9901	2072.7
98.99057	1568.2
99.04243	522.0
99.04291	1336.2
99.04337	3189.1
99.04384	5469.4
99.0443	6557.9
99.04478	4949.2
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99.04571	825.6
99.07938	978.9
99.07984	2480.6
99.08031	3823.8
99.08078	4044.5
99.08125	2986.7
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105.06796	358.5
105.06847	2725.8
105.06898	9798.3
105.06949	17760.6
105.07	24358.7
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105.07153	4445.4
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106.07162	771.5
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106.07318	2553.4
106.0737	1895.0
106.07422	902.2
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107.04872	2333.5
107.04925	2873.2
107.04977	2476.3
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107.08289	1019.9
107.08342	1523.4
107.08395	5071.1
107.08447	17608.2
107.085	35601.6
107.08553	54462.9
107.08604	53409.4
107.08657	34140.4
107.0871	16110.3
107.08762	4220.9
107.08815	1041.2
108.08733	515.9
108.08786	1583.9
108.08839	3543.9
108.08892	5243.2
108.08945	5433.5
108.08999	3980.4
108.09052	1977.9
108.09106	671.9
109.06275	238.8
109.06329	1484.9
109.06383	4922.4
109.06437	8700.4
109.06491	11715.7
109.06545	9475.7
109.06599	5551.0
109.06653	1999.8
109.06707	750.5
109.09793	872.2
109.09847	1385.5
109.09901	1737.7
109.09955	5514.2
109.10009	19351.1
109.10063	39433.9
109.10117	60575.3
109.10172	59706.9
109.10225	38314.7
109.10279	18300.2
109.10333	5043.7
109.10387	1401.7
109.10442	969.0
110.10298	532.7
110.10353	1556.9
110.10408	2947.8
110.10462	5451.1
110.10517	3483.5
110.10572	2217.3
110.10627	924.9
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111.04314	2264.2
111.0437	2587.1
111.04426	2085.0
111.04482	1063.0
111.04592	596.0
111.04648	1599.1
111.04704	2462.6
111.04758	2425.4
111.04814	1543.5
111.07818	784.5
111.07874	1200.9
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111.07984	9191.9
111.0804	14347.8
111.08096	14778.9
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111.08262	1119.7
111.1148	525.9
111.11536	2511.9
111.11591	8221.7
111.11647	14901.9
111.11702	20730.9
111.11758	17599.2
111.11813	10592.0
111.11869	4072.6
111.11925	966.9
111.93584	976.6
111.93641	1587.2
111.93697	1835.5
111.93753	1595.2
111.9381	1005.6
112.08258	1059.2
112.08315	1950.7
112.08371	2567.1
112.08427	2509.5
112.08483	1795.7
112.0854	871.1
112.11917	630.8
112.11974	1686.1
112.12029	2398.2
112.12086	2222.6
112.12142	1327.2
113.05796	193.9
113.05853	1936.3
113.0591	4704.3
113.05968	7693.1
113.06024	8129.6
113.06081	5450.7
113.06139	2821.8
113.06195	727.8
116.05115	1446.7
116.05174	2761.0
116.05234	3736.9
116.05293	3692.1
116.05352	2627.0
116.05412	1234.3
117.06809	244.0
117.0687	2769.6
117.0693	5422.0
117.0699	7297.6
117.0705	5432.9
117.0711	3083.8
117.0717	1540.5
117.0723	3020.6
117.0729	5355.2
117.0735	7269.1
117.0741	5583.8
117.07471	2971.4
117.0753	1048.7
119.08334	951.6
119.08396	5150.8
119.08458	16160.0
119.0852	27738.2
119.08581	35374.7
119.08643	27169.9
119.08704	15863.8
119.08766	5430.0
119.08828	1808.3
119.08889	933.3
120.1824	1119.8
120.18303	1728.1
120.18365	2041.9
120.18428	1930.8
120.18491	1428.3
121.06325	906.7
121.06388	3512.7
121.06451	6323.0
121.06515	8280.2
121.06578	6167.3
121.06641	3281.2
121.06704	613.4
121.09862	815.7
121.09924	3697.4
121.09988	14392.6
121.10051	30378.9
121.10114	47493.8
121.10178	48264.8
121.10241	31438.2
121.10304	15457.9
121.10367	4252.7
121.1043	1044.3
122.10341	1235.9
122.10405	2479.0
122.10469	3274.0
122.10533	3040.6
122.10597	1965.7
122.10661	830.4
123.07796	186.5
123.07861	1105.4
123.07925	4418.6
123.0799	8510.8
123.08055	12353.8
123.0812	10896.2
123.08185	6541.3
123.08249	2608.3
123.08314	396.0
123.11422	313.3
123.11487	2222.1
123.11552	8580.8
123.11617	16943.0
123.11681	25404.6
123.11746	23967.1
123.11811	15102.1
123.11876	6883.6
123.11941	1930.7
123.12005	442.9
124.1188	1121.2
124.11945	2627.0
124.1201	3894.9
124.12076	4082.2
124.12141	3088.6
124.12207	1627.1
124.12273	549.7
124.20475	889.0
124.20541	1783.2
124.20606	2359.0
124.20672	2190.7
124.20737	1386.7
125.05794	569.3
125.0586	1840.4
125.05927	3452.8
125.05993	4448.3
125.06059	4069.4
125.06126	2587.5
125.06192	1071.8
125.09443	976.7
125.09509	2934.0
125.09576	5360.7
125.09641	7328.6
125.09708	5971.6
125.09774	3418.3
125.0984	1024.8
125.13093	872.8
125.13159	2353.8
125.13226	4093.6
125.13292	4851.7
125.13358	4066.2
125.13425	2381.5
125.13491	911.9
126.08966	659.5
126.09033	1854.4
126.091	3225.6
126.09167	3817.4
126.09235	3224.0
126.09302	1920.9
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127.07372	1526.0
127.0744	3034.3
127.07508	4361.2
127.07576	4671.9
127.07644	3744.7
127.07713	2183.8
127.0778	856.4
127.10974	693.1
127.11042	1822.1
127.1111	3306.7
127.11178	4264.9
127.11246	4032.5
127.11314	2783.3
127.11382	1321.2
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129.06978	2015.5
129.07047	2888.5
129.07117	3008.0
129.07185	2297.9
129.07256	1234.7
131.08278	326.0
131.08348	1457.6
131.0842	5385.6
131.08492	11229.3
131.08562	17470.4
131.08633	17547.3
131.08704	11215.0
131.08775	5244.4
131.08847	1189.6
131.08917	239.0
132.08702	794.0
132.08775	1801.1
132.08847	2756.3
132.08919	3029.8
132.0899	2408.9
132.09062	1305.1
133.09856	1079.7
133.09927	5319.1
133.10001	17236.7
133.10074	30445.5
133.10147	41229.7
133.10219	33819.8
133.10292	20089.1
133.10365	7465.4
133.10437	1753.3
133.1051	41.8
134.10336	870.4
134.1041	1991.5
134.10483	2796.3
134.10556	2724.4
134.10631	1903.3
134.10704	897.2
135.07779	343.5
135.07854	2649.3
135.07928	7884.6
135.08003	13477.2
135.08076	16582.2
135.08151	12206.1
135.08226	6775.9
135.08301	2026.6
135.08376	346.5
135.11214	871.6
135.11288	1168.1
135.11362	1254.1
135.11436	3898.0
135.11511	14680.1
135.11586	37559.2
135.11661	62375.7
135.11734	74030.1
135.11809	53386.4
135.11884	29483.6
135.11958	8876.4
135.12033	2153.4
135.12108	995.1
136.0827	1002.5
136.08345	1763.4
136.08421	2134.8
136.08496	1894.3
136.08571	1253.6
136.11809	698.2
136.11885	1536.1
136.1196	3920.7
136.12036	6408.1
136.12111	6396.1
136.12186	4110.3
136.12262	1269.6
136.12337	322.9
137.05835	1480.4
137.05911	2840.4
137.05988	3725.3
137.06064	3447.9
137.0614	2178.4
137.06216	810.7
137.09407	941.2
137.09483	3913.8
137.09558	7782.2
137.09634	11377.3
137.09711	10144.1
137.09787	6190.4
137.09863	2547.5
137.0994	568.0
137.12991	288.9
137.13068	1131.0
137.13144	3777.8
137.1322	6436.4
137.13297	7934.5
137.13373	5830.7
137.13449	3142.6
137.13524	1000.5
138.13458	802.6
138.13535	1856.5
138.13612	2630.1
138.13689	2594.2
138.13766	1769.0
138.13843	716.4
139.07291	476.6
139.07367	3180.2
139.07445	6729.0
139.07523	10087.0
139.076	9266.3
139.07678	5856.0
139.07756	2697.7
139.07834	597.7
140.03107	644.8
140.03186	2017.1
140.03264	6945.5
140.03343	14498.2
140.03421	22491.4
140.035	22768.9
140.03578	14701.7
140.03658	7003.1
140.03735	1663.3
140.03815	186.9
140.10417	124.2
140.10495	1628.6
140.10574	5659.4
140.10652	10474.6
140.10732	14829.0
140.10809	12866.5
140.10889	7807.6
140.10968	3125.6
140.11046	694.2
141.08926	832.4
141.09006	1644.5
141.09085	2233.8
141.09164	2164.4
141.09244	1424.0
142.12102	1002.1
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142.12263	3596.6
142.12343	4045.7
142.12424	3338.3
142.12505	1951.0
142.12584	773.1
143.08368	1034.4
143.08449	3129.4
143.08531	5642.5
143.08612	7397.3
143.08693	5676.1
143.08774	3196.5
143.08855	979.9
145.09818	748.2
145.09901	2959.7
145.09984	9831.1
145.10066	17626.9
145.1015	24048.2
145.10233	19925.6
145.10315	11833.5
145.10399	4439.6
145.10481	969.5
146.10309	1040.4
146.10393	2229.3
146.10477	3003.8
146.10561	2779.8
146.10645	1750.7
146.10727	658.1
147.07779	438.6
147.07864	1412.6
147.07948	3995.8
147.08034	6603.9
147.08118	7186.3
147.08203	4767.6
147.08287	2347.9
147.08372	767.6
147.11324	52.3
147.11407	1187.0
147.11493	5739.1
147.11577	13530.3
147.11661	21928.7
147.11746	23988.7
147.1183	16315.9
147.11916	8479.2
147.12	2492.8
147.12085	570.2
149.01967	457.0
149.02052	2608.5
149.02139	10741.7
149.02225	27607.6
149.02312	45864.5
149.02397	54427.5
149.02484	39423.9
149.0257	21956.1
149.02657	6728.2
149.02742	1398.4
149.02829	32.5
149.0421	407.4
149.04297	1346.8
149.04382	4232.7
149.04469	7029.1
149.04556	8219.0
149.04642	5830.1
149.04729	3109.2
149.04814	1031.3
149.09312	697.4
149.09398	1427.3
149.09485	4605.7
149.0957	8426.1
149.09657	11620.4
149.09743	9761.7
149.0983	5791.6
149.09917	2125.0
149.10002	359.6
149.12926	567.2
149.13013	3609.1
149.131	13361.4
149.13185	25018.4
149.13272	35652.9
149.13358	30904.4
149.13445	18722.7
149.13531	7492.1
149.13617	1861.1
149.13704	517.3
150.02463	842.6
150.0255	2157.7
150.02637	3541.0
150.02725	4173.9
150.02812	3665.9
150.02899	2390.1
150.02986	1104.2
150.13449	1262.3
150.13538	2579.0
150.13625	3542.6
150.13712	3471.2
150.13799	2393.2
150.13885	1051.3
151.07324	1167.7
151.07413	2559.2
151.07501	3955.8
151.0759	4484.8
151.07677	3737.8
151.07765	2192.2
151.07854	821.0
151.11024	1584.6
151.11113	3032.8
151.112	3979.2
151.11288	3722.6
151.11377	2421.0
151.11464	985.0
151.14549	365.1
151.14636	2177.6
151.14725	4965.0
151.14813	8023.7
151.14902	7971.0
151.14989	4876.1
151.15077	2074.9
151.15166	822.0
153.08868	633.1
153.08958	1604.8
153.09048	2931.9
153.09138	5135.3
153.09229	3402.7
153.09319	2234.1
153.09409	1031.4
154.11955	391.3
154.12047	3044.8
154.12137	8777.5
154.12228	14863.1
154.12318	17230.2
154.1241	11999.8
154.125	6278.3
154.12592	1823.5
154.12682	595.0
155.00645	11.5
155.00737	1681.5
155.00829	6557.1
155.0092	15792.0
155.01012	25849.6
155.01103	29896.9
155.01195	21373.9
155.01286	11769.3
155.01378	3626.8
155.01469	836.6
156.01259	990.1
156.0135	1896.9
156.01443	2332.7
156.01535	2021.8
156.01628	1231.7
157.09793	718.5
157.09886	1588.3
157.09979	4767.7
157.10074	8920.6
157.10167	12751.1
157.1026	11360.3
157.10353	6792.4
157.10446	2607.5
157.10541	137.1
157.13133	552.3
157.13226	1993.5
157.13321	3701.0
157.13414	4507.6
157.13507	3793.1
157.136	2139.9
157.13695	709.7
159.0782	715.3
159.07916	1911.7
159.08011	4062.5
159.08105	5269.5
159.08202	3022.2
159.08296	1580.7
159.08392	489.8
159.11353	500.2
159.11447	2725.0
159.11543	8673.5
159.11638	15441.3
159.11732	20930.0
159.11829	17139.1
159.11923	10145.3
159.12019	3599.3
159.12114	608.7
160.08205	954.9
160.08301	1883.4
160.08397	2418.4
160.08493	2163.0
160.08589	1305.9
160.11856	1599.0
160.11952	2702.2
160.12048	3097.1
160.12144	2488.1
160.12239	1316.8
161.09238	79.1
161.09334	1864.8
161.09431	6622.2
161.09528	11780.8
161.09625	15966.3
161.09721	12968.5
161.09819	7672.9
161.09915	2780.0
161.10013	726.8
161.12926	659.2
161.13023	3991.8
161.1312	9842.1
161.13217	16193.0
161.13313	18070.3
161.13411	12510.1
161.13509	6636.9
161.13605	2032.8
161.13702	635.1
162.13411	920.2
162.13509	1701.9
162.13606	2194.5
162.13704	2092.0
162.13803	1480.0
163.01396	1020.6
163.01494	1785.3
163.01593	2225.3
163.01692	2113.8
163.0179	1501.8
163.0722	659.8
163.0732	1786.8
163.07419	4615.9
163.07516	7088.4
163.07616	7040.9
163.07715	4479.2
163.07814	2019.1
163.07912	706.4
163.10843	272.4
163.10942	2469.4
163.1104	5865.2
163.11139	9523.0
163.11238	9936.2
163.11337	6438.7
163.11435	3080.8
163.11534	817.3
163.14438	278.7
163.14537	1896.3
163.14635	6857.4
163.14734	13136.7
163.14833	19248.8
163.14932	17529.1
163.1503	10751.8
163.15129	4528.2
163.15228	909.7
165.08871	602.7
165.08972	1889.8
165.09073	3260.5
165.09172	3663.0
165.09273	2753.9
165.09373	1272.6
165.16116	904.9
165.16217	2245.9
165.16318	5383.7
165.16418	7072.2
165.16519	5645.5
165.1662	3246.6
165.16721	1265.8
165.16821	495.5
167.03214	1115.1
167.03316	1905.2
167.03418	2140.7
167.0352	1694.7
167.03624	906.0
167.04953	878.4
167.05055	1223.3
167.05157	2802.1
167.0526	11824.0
167.05362	40469.0
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167.05568	108774.8
167.0567	96355.6
167.05772	59287.2
167.05875	25035.3
167.05977	7030.1
167.06079	2323.4
167.06181	1749.3
167.06284	517.3
168.05238	323.1
168.05342	2828.6
168.05446	5316.2
168.05548	7222.2
168.05652	6129.0
168.05756	1902.7
168.05858	706.2
169.03093	336.3
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169.033	7946.2
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169.0351	19812.4
169.03613	16279.9
169.03719	9670.0
169.03822	3492.3
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170.11481	929.8
170.11586	2241.4
170.11691	3616.5
170.11797	4155.7
170.11902	3441.0
170.12007	1951.6
170.12112	657.4
171.02974	1315.2
171.03081	2267.0
171.03186	2683.8
171.03293	2253.2
171.03398	1281.2
171.1134	513.0
171.11447	3052.9
171.11552	7016.5
171.11659	11329.9
171.11766	12091.9
171.11871	8111.8
171.11978	4120.3
171.12083	1107.5
171.13509	1095.1
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171.13721	7665.2
171.13826	11603.4
171.13933	10964.8
171.1404	6629.1
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172.11794	662.8
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172.12115	2903.4
172.12222	2055.4
172.12329	825.4
173.09346	688.0
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173.09563	4463.7
173.09669	6314.8
173.09778	5360.6
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173.09995	992.6
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173.13232	9674.8
173.13339	10729.0
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175.07596	7610.0
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175.14404	36.6
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175.15285	766.3
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176.11436	3427.2
176.11548	3398.4
176.11658	2509.7
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176.15094	1884.0
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176.15317	2115.1
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177.09613	451.2
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177.12961	5486.2
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177.13184	306.7
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177.1629	7962.0
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177.1685	688.1
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185.13313	19013.6
185.13434	13508.3
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185.13792	589.3
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186.1349	2290.7
186.13611	2957.1
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186.13852	1696.1
187.1082	286.3
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187.11064	5185.1
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187.11427	5142.7
187.11549	1692.3
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187.14703	9851.8
187.14824	14978.3
187.14946	14044.8
187.15067	8663.1
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187.15311	833.0
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189.12582	7344.4
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189.13075	3307.3
189.13199	827.8
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189.16295	6744.3
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189.16542	5689.3
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192.18596	792.6
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193.12442	2817.9
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193.1626	1838.0
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197.13013	968.3
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197.13275	3122.9
197.13406	3002.5
197.13538	1913.2
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199.14568	7990.8
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200.1506	3030.1
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201.12642	4724.9
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201.16431	7933.8
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203.14607	9861.8
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203.17932	5353.5
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204.14972	2102.6
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206.19995	1797.4
206.20135	1009.0
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207.13979	2050.1
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207.20908	2703.7
207.21049	4447.4
207.21191	5074.5
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207.21616	958.6
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211.14732	3778.1
211.14877	4684.8
211.15022	4181.1
211.15169	2608.9
211.15314	1014.4
213.12253	644.5
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213.12547	4592.0
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213.12842	8861.5
213.1299	6253.5
213.13138	3302.4
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213.16049	3761.0
213.16197	8420.9
213.16345	13378.1
213.16492	13405.8
213.1664	8691.2
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215.17955	5271.4
215.18105	4808.3
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215.18404	1223.0
217.11765	613.0
217.11916	1725.4
217.12067	3971.7
217.12219	5987.1
217.1237	5281.4
217.12523	3013.6
217.12674	1169.6
217.15399	475.0
217.15552	3227.5
217.15703	7202.2
217.15854	11278.5
217.16006	10768.1
217.16158	6717.9
217.1631	2941.3
217.16461	858.5
217.192	987.7
217.19351	2412.3
217.19504	3767.3
217.19655	4160.5
217.19807	3349.4
217.19958	1934.0
217.20111	758.3
219.13432	909.8
219.13586	2203.5
219.13741	4681.4
219.13895	6139.1
219.14047	4786.4
219.14201	1996.6
219.14355	734.6
219.20665	868.5
219.20819	3352.3
219.20973	6432.8
219.21127	9253.0
219.2128	8171.2
219.21434	4835.3
219.21588	1743.4
219.21742	757.4
221.15117	1553.8
221.15273	2374.2
221.15428	2600.2
221.15584	2062.3
221.15741	1124.2
223.14539	976.4
223.14696	1901.9
223.14854	2535.2
223.15012	2465.4
223.1517	1753.7
223.15329	882.8
223.60454	1261.1
223.60612	2033.9
223.60771	2272.6
223.60928	1787.0
223.61087	890.7
227.13927	1084.7
227.14088	2415.6
227.14252	3551.2
227.14413	5191.7
227.14577	2733.3
227.14738	1396.0
227.149	491.5
227.1731	74.4
227.17471	1283.2
227.17635	5168.2
227.17796	9611.0
227.1796	13234.3
227.18121	10874.2
227.18285	6450.8
227.18446	2384.3
227.18608	608.8
228.18034	1666.3
228.18198	3008.2
228.18361	3637.3
228.18524	3072.6
228.18687	1748.5
229.15279	499.6
229.15443	1341.8
229.15608	3561.5
229.15773	6294.8
229.15938	8004.7
229.16101	6152.9
229.16266	3554.3
229.16431	1190.0
229.19228	1860.2
229.19392	3445.4
229.19557	4169.9
229.19722	3501.8
229.19887	1985.5
229.2005	647.0
231.1331	683.1
231.13477	3201.2
231.13643	6264.6
231.13809	9326.8
231.13976	8597.9
231.14143	5338.2
231.1431	2338.2
231.14476	742.6
231.16998	1189.3
231.17165	4171.7
231.17331	8144.4
231.17499	11916.6
231.17665	10810.0
231.17831	6544.2
231.17998	2606.2
231.18166	242.7
232.1396	1824.1
232.14128	2873.3
232.14296	3119.6
232.14462	2365.4
232.1463	1156.3
233.151	1252.2
233.15269	2608.5
233.15437	3437.1
233.15607	3110.4
233.15776	1898.5
237.16121	1873.0
237.16293	3319.8
237.16467	3859.1
237.1664	3057.7
237.16814	1573.9
241.15495	1060.7
241.15674	2414.0
241.15851	5011.5
241.16029	5424.6
241.16206	2644.1
241.16383	1237.7
241.19048	1227.5
241.19226	2517.1
241.19403	4608.2
241.19582	5659.9
241.19759	2815.3
241.19937	1331.5
241.20114	310.9
242.22592	1165.1
242.22771	2767.1
242.22949	4064.1
242.23128	4075.9
242.23306	2793.8
242.23485	1231.4
243.20337	540.9
243.20517	1275.3
243.20697	2898.5
243.20877	5212.0
243.21057	6683.5
243.21237	5162.9
243.21417	2948.5
243.21596	1008.1
245.15041	1361.8
245.15222	3117.8
245.15405	4495.1
245.15587	4488.6
245.15768	3122.8
245.15952	1411.3
245.185	733.7
245.18681	2899.1
245.18864	5306.0
245.19046	7476.7
245.19228	6530.2
245.19411	3886.0
245.19592	1520.4
245.19774	539.5
245.21977	637.2
245.22159	2743.7
245.22342	8265.7
245.22523	14598.3
245.22705	19810.4
245.22888	16440.5
245.2307	9863.5
245.23251	3666.1
245.23434	941.4
246.2243	1115.3
246.22614	2490.7
246.22797	3937.8
246.2298	4600.7
246.23163	3993.5
246.23346	2482.0
246.23529	978.2
247.23331	1155.4
247.23515	1840.7
247.237	6419.2
247.23885	20693.8
247.24068	36922.5
247.24252	50146.6
247.24437	41167.5
247.24622	24531.9
247.24806	9041.1
247.24991	2327.7
247.25174	619.2
248.23933	773.9
248.24118	2199.2
248.24304	5192.9
248.24489	8401.7
248.24675	9329.4
248.2486	6554.6
248.25046	3525.0
248.2523	1080.3
251.04143	806.0
251.04332	1927.8
251.04521	4228.0
251.04709	6098.7
251.04898	5248.2
251.05087	2332.3
251.05275	947.3
255.16808	431.5
255.17	1417.9
255.17194	3965.6
255.17387	6511.6
255.17581	7019.9
255.17773	4722.8
255.17967	2396.4
255.18161	651.1
255.22993	1175.8
255.23187	1910.6
255.23381	2196.9
255.23575	1849.2
255.23767	1086.9
256.17432	1153.9
256.17624	2029.9
256.17819	2484.0
256.18015	2186.8
256.18207	1322.6
257.22171	1801.9
257.22366	3447.9
257.22562	4769.1
257.22757	4820.0
257.22955	3492.6
257.23151	1708.6
259.16379	792.5
259.16577	2441.6
259.16776	4969.7
259.16971	7309.2
259.17169	6220.3
259.17368	3619.3
259.17566	1213.0
259.23502	652.2
259.237	1551.3
259.23898	4130.4
259.24097	6913.1
259.24295	8016.0
259.24493	5853.3
259.24692	3325.5
259.2489	860.9
261.25192	584.5
261.25394	1998.5
261.25592	3806.1
261.25793	4899.5
261.25995	4519.1
261.26193	3002.2
261.26395	1420.3
263.2337	882.4
263.23575	1950.7
263.23776	2671.6
263.23978	2540.8
263.24182	1694.7
269.22406	1834.1
269.22617	2799.5
269.22824	2808.7
269.23035	1880.9
269.23245	773.1
271.23541	753.5
271.23752	4003.4
271.23965	8150.8
271.24176	12351.3
271.2439	11572.4
271.246	7318.9
271.24811	3399.5
271.25024	1101.4
272.24081	702.6
272.24295	2140.4
272.24506	3415.1
272.24719	3509.7
272.24933	2365.1
272.25146	922.6
273.17865	879.1
273.18079	3648.8
273.18292	7301.3
273.18506	11007.3
273.18723	10204.6
273.18936	6212.9
273.1915	2550.0
273.19363	343.4
273.25125	606.4
273.25339	1573.4
273.25552	3441.5
273.25766	5832.3
273.2598	6234.6
273.26196	2856.5
273.2641	1296.5
273.26624	288.1
277.21182	1444.6
277.21402	2693.1
277.21619	3438.9
277.21838	3106.1
277.22058	1925.2
277.22278	687.8
283.23581	948.3
283.23807	1846.1
283.24033	2560.8
283.24258	2645.2
283.24484	2020.4
283.2471	1064.5
286.21146	426.7
286.21375	1202.3
286.21603	2533.6
286.21832	5104.9
286.22064	5678.0
286.22293	2890.7
286.22522	1550.9
286.22751	558.5
287.23376	1112.3
287.23608	2202.3
287.23837	2779.2
287.24069	2362.3
287.24298	1280.9
297.25183	1179.4
297.25427	2791.8
297.25668	4106.1
297.25912	4194.3
297.26157	3046.0
297.26398	1500.7
304.22324	1487.5
304.22574	5516.2
304.22827	9730.3
304.23077	12647.1
304.23331	9714.0
304.23581	5585.3
304.23834	1797.9
304.24084	414.4
305.23029	1420.8
305.23282	2279.8
305.23535	2503.7
305.23788	1830.9
305.24042	695.5
311.24838	839.3
311.25098	1822.4
311.25357	2371.3
311.2562	2084.0
311.25879	1230.2
313.28171	972.9
313.28436	2298.0
313.28699	3838.0
313.28961	4770.7
313.29224	4520.2
313.29486	3294.6
313.29752	1852.0
313.30014	816.5
315.30057	956.3
315.30322	1992.7
315.30588	2719.1
315.30853	2684.3
315.31119	1934.2
315.31384	963.3
325.28131	1139.2
325.28409	3651.8
325.2869	6509.6
325.28967	8642.2
325.29245	6756.2
325.29523	3852.8
325.298	1006.3
326.28525	1042.2
326.28806	2470.9
326.29083	3693.0
326.29364	3795.4
326.29642	2729.8
326.29922	1287.2
329.27408	688.8
329.27692	1318.2
329.27975	3545.6
329.28259	5888.1
329.2854	6162.6
329.28824	2865.6
329.29108	1338.2
329.29391	349.2
330.27948	731.5
330.28235	2007.0
330.28519	3478.3
330.28802	4222.7
330.29086	3662.2
330.29373	2207.4
330.29657	842.5
331.29523	1806.4
331.2981	2851.0
331.30093	3147.8
331.3038	2523.8
331.30667	1411.8
337.20126	1339.9
337.20419	2340.4
337.20712	2723.7
337.21008	2277.3
337.21301	1355.3
339.29288	433.5
339.29584	2316.9
339.2988	8222.1
339.30176	14978.1
339.30475	20332.7
339.30771	16368.7
339.31067	9585.2
339.31363	3311.0
339.31659	849.8
340.30002	660.2
340.30301	2008.4
340.306	3378.5
340.30896	3830.4
340.31195	3049.8
340.31491	1641.4
341.27567	1094.4
341.27866	2276.4
341.28165	3178.2
341.28464	3125.6
341.28763	2110.8
341.29062	870.6
343.28842	372.1
343.29144	1791.9
343.29446	5601.9
343.29749	10111.1
343.30051	13992.7
343.30353	11817.7
343.30652	7013.9
343.30954	2545.6
343.31256	277.9
344.29446	852.0
344.29752	2134.8
344.30054	4746.4
344.30356	6332.3
344.30661	4983.9
344.30963	2109.5
344.31265	790.2
347.28354	1161.6
347.28659	3950.9
347.28967	11966.2
347.29272	20662.2
347.29581	26603.9
347.29889	20220.3
347.30194	11448.3
347.30502	3148.5
347.30807	430.1
348.28876	682.8
348.29184	2780.1
348.29492	5264.5
348.298	7488.3
348.30109	6444.6
348.30417	3862.8
348.30725	1208.2
349.2804	1501.8
349.28348	3242.3
349.28659	4943.3
349.28967	5430.6
349.29279	4273.8
349.29587	2272.1
349.29898	710.2
357.30383	1241.0
357.30704	5659.6
357.31024	12945.4
357.31345	20859.4
357.31665	22497.7
357.31985	15210.1
357.32306	7857.1
357.32626	2168.9
357.32947	195.4
358.30878	1059.7
358.31198	3059.2
358.31522	5870.7
358.31842	8482.2
358.32162	7532.1
358.32486	4570.9
358.32806	1839.3
358.3313	600.8
360.22708	707.4
360.23035	2090.7
360.23358	5087.8
360.23682	8375.6
360.24005	9250.1
360.24332	6291.1
360.24655	3179.7
360.24979	819.3
361.23438	818.7
361.23761	2211.9
361.24088	3439.0
361.24414	3645.1
361.24738	2730.3
361.25064	1397.4
367.28802	957.5
367.29135	3929.2
367.29471	9430.9
367.29803	15444.5
367.30139	17132.6
367.30472	11602.6
367.30804	5846.3
367.3114	1328.7
367.31473	137.0
368.29443	997.2
368.29779	3433.3
368.30115	6037.4
368.30447	6797.2
368.30783	4537.2
368.31119	1725.6
368.31454	541.2
385.29297	156.2
385.29654	1784.3
385.30014	6163.2
385.30371	17562.5
385.30731	30100.2
385.31091	39333.7
385.31448	31063.7
385.31808	18209.5
385.32166	6058.3
385.32526	1051.8
386.29886	322.0
386.30246	1832.0
386.30606	6747.0
386.30966	12524.4
386.31326	17551.8
386.31686	14728.9
386.32047	8699.9
386.32407	3091.9
386.32767	540.0
403.30685	1322.4
403.3107	5851.7
403.31451	13486.5
403.31836	21857.8
403.3222	24379.8
403.32605	16859.1
403.3299	8924.4
403.33374	2356.7
403.33759	230.4
403.34143	159.9
403.34525	2831.1
403.34909	2616.1
403.35294	3052.3
403.35678	3819.4
403.36063	3891.0
403.36447	2868.5
403.36832	1435.6
404.31125	697.4
404.31512	1679.7
404.31897	4195.0
404.32281	6873.6
404.32669	7218.1
404.33054	4808.8
404.33438	1795.5
404.33826	637.4
420.26367	808.7
420.26773	2071.4
420.27182	4672.7
420.27591	6065.8
420.28	4607.0
420.28409	2142.2
420.28818	864.5
421.2706	1412.0
421.27472	2910.9
421.27881	3619.1
421.2829	3013.0
421.28702	1669.3
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HJG
PEPMASS=421.225098
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -14.0854); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HJG
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HJG
SCANS=1479
ADDUCT=[M+H]+
EXACTMASS=420.21779765625
FORMULA=N/A
SPLASH=splash10-03di-0014920000-8134374cc16fb1aabebe
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
121.06915	11.8
123.18488	6.3
124.09901	6.6
125.12852	10.9
127.12411	51.1
128.17499	36.2
129.11661	95.6
130.07043	111.4
130.97679	45.8
132.13731	48.6
133.00221	11.6
134.31076	17.8
135.15277	12.4
136.16124	80.0
136.99669	10.8
138.10739	9.4
139.09583	19.0
140.16994	29.3
141.11511	32.0
142.10977	9.9
143.10829	85.9
146.07651	6.6
147.13242	294.5
148.12949	17.0
151.07047	21.3
152.18541	35.0
153.16559	17.8
154.17078	14.0
155.16	91.1
156.13333	29.5
157.20319	12.6
158.16231	23.9
159.14238	17.6
160.11992	38.0
161.14227	27.7
162.1302	17.5
163.19559	2.8
164.22495	12.4
165.14496	32.1
166.06116	56.0
167.44904	64.4
168.1967	4.2
169.17998	109.2
170.16701	30.5
171.20404	18.6
172.34322	20.3
173.17999	19.6
175.10883	342.4
176.17953	58.1
177.19044	4.9
178.32291	48.5
180.08696	2181.3
181.10919	496.3
182.10115	48.0
183.15335	188.5
184.17957	22.7
185.17526	101.2
186.32623	21.5
187.25598	54.6
188.06543	40.2
188.69577	6.1
190.08942	85.3
191.11206	7.2
192.16953	42.0
193.22559	77.1
194.2034	30.1
195.10796	32.4
196.24469	25.8
197.16824	260.6
198.24509	138.3
199.2872	13.9
200.19878	42.5
201.21143	26.2
202.2469	21.1
203.18457	36.6
204.31192	10.5
205.09285	61.8
206.00168	49.5
206.66119	44.0
208.1463	46.0
209.33591	34.2
210.31354	36.9
211.17996	57.7
212.37404	9.1
213.14569	32.8
214.3367	89.9
215.14059	42.6
216.41052	47.4
217.10349	24.7
218.11374	34.6
218.83821	28.0
220.23448	47.7
221.1713	47.7
222.15475	30.6
223.21179	35.7
224.23352	169.2
225.20966	18.8
226.31071	27.5
227.36305	28.1
228.18185	17.7
229.1774	23.3
230.20709	44.9
231.18494	52.6
232.31117	73.2
233.27802	53.0
234.15707	44.6
235.44406	65.6
236.5874	82.6
237.37659	60.1
238.18811	25.2
239.29901	82.8
240.18652	161.3
241.3974	42.4
242.42905	87.8
243.20508	298.1
244.08365	455.2
245.21146	248.3
246.16235	125.0
247.23148	69.6
248.28845	24.6
249.30518	62.8
250.01672	12.9
250.89508	104.2
251.99957	115.6
252.97952	150.0
253.90506	65.8
255.26807	22.2
256.03564	42.5
257.25128	322.1
258.22116	364.4
259.30209	76.1
260.33078	158.6
261.11206	1891.3
262.20984	389.1
263.19125	222.8
264.13678	100.8
265.35873	102.2
266.58688	56.4
267.30508	28.4
268.21344	92.8
269.43375	75.7
270.20007	90.7
271.20889	217.2
272.30624	62.3
273.21329	75.8
274.26505	108.9
275.22211	465.5
276.29941	147.5
277.32263	55.1
278.86722	151.8
279.99603	87.2
281.2269	44.2
282.30106	174.6
283.39493	103.4
284.22906	65.3
285.09732	19.0
286.0896	66.7
287.08929	117.4
287.97882	71.1
289.19214	188.3
290.19922	183.0
291.21411	84.5
292.07504	177.9
293.05429	91.7
294.12665	76.0
294.95401	91.3
296.16415	168.9
297.5885	175.8
298.69925	77.7
299.50027	69.8
300.39127	95.8
301.86783	49.9
302.51721	44.9
303.26282	38.8
304.33929	87.5
305.46106	212.1
306.39944	74.8
307.21378	214.7
308.22482	268.8
309.19681	426.5
310.03229	205.5
310.94531	77.2
312.11261	687.4
313.1691	135.3
314.2359	160.4
315.51721	158.7
316.59897	130.8
317.32819	107.8
318.23276	72.4
319.35684	274.1
320.27972	48.2
321.28223	167.2
322.34662	242.8
323.21069	190.6
324.01959	76.8
325.04678	120.7
325.9447	132.1
326.62292	69.0
327.45154	110.7
328.39316	129.0
329.28384	336.2
330.13177	337.5
331.46292	195.9
332.3681	206.8
333.4006	196.3
334.39032	156.1
335.3031	125.4
336.25955	101.1
337.26132	150.0
338.35895	185.1
339.41763	37.4
340.3876	114.4
341.1665	144.9
342.1507	152.7
343.07214	141.0
343.79803	93.1
345.23785	241.0
346.29568	2545.3
347.29993	381.6
348.48157	320.2
349.48276	330.9
350.3418	590.5
351.20233	265.3
352.26675	152.5
353.45761	168.5
354.61029	310.8
355.45816	263.2
356.3399	229.0
357.49353	317.1
358.5174	367.8
359.55945	386.5
360.43042	318.3
361.3573	271.9
362.43024	343.7
363.52921	479.3
364.48694	623.6
365.34842	623.3
366.59125	177.2
367.30005	99.8
368.00427	128.3
368.86578	486.1
370.01401	456.2
371.07562	562.8
372.11096	385.8
373.03433	491.2
374.26019	660.2
375.10699	530.2
376.28802	497.9
377.40594	742.3
378.55557	273.8
379.22327	361.6
379.9751	441.8
380.70486	206.4
381.37509	264.0
382.31366	466.8
383.42825	451.9
384.51111	627.5
385.44913	568.9
386.35391	376.6
387.92947	1497.8
388.9624	1951.5
389.85391	1284.4
391.11856	1001.3
392.07654	986.8
393.46115	517.5
394.20285	264.4
395.01251	372.1
395.9296	271.4
396.57013	610.0
397.19299	855.4
398.00079	1010.7
398.96896	1667.2
400.14957	1118.5
401.33902	1090.1
402.46036	1767.5
403.2562	1472.0
403.87122	1547.1
404.8703	1511.0
405.92792	1597.5
406.9314	1747.9
407.91867	1514.5
408.94717	2031.6
409.97281	2590.1
411.1489	4464.0
412.00226	7480.9
412.86725	6507.7
413.80493	4118.0
414.58594	3049.5
415.67877	486.8
416.62656	64.9
417.26639	75.7
418.30099	37.9
419.37189	8.4
420.34326	40.8
421.00778	96.0
421.69147	116.8
422.49017	15.3
423.10129	13.0
424.87976	206.2
425.80273	314.2
426.75284	203.4
427.49332	167.1
428.62811	290.4
429.51175	346.1
430.4238	107.2
431.19592	84.3
432.13846	229.0
433.27142	608.0
434.64252	391.2
435.84738	630.4
436.85721	564.9
437.72293	431.0
438.67215	712.5
439.5784	346.8
440.57333	522.8
441.27304	249.4
442.02371	399.0
442.95969	237.5
443.98392	355.7
444.96243	500.3
445.84668	216.1
446.89029	270.0
447.60898	457.3
448.81018	427.2
450.37997	443.6
451.35605	345.2
452.47034	928.7
453.61258	436.8
454.74762	525.8
455.41223	310.5
456.22528	492.4
457.19012	228.6
458.13235	263.8
458.97098	450.6
459.9115	259.3
461.08969	415.7
462.02133	279.5
462.76279	414.6
464.0343	521.0
465.08069	407.8
466.13745	883.9
467.08371	929.8
468.14377	853.5
469.13617	494.3
470.32169	275.8
471.44321	318.1
472.23904	172.7
473.27951	443.2
474.28903	316.5
475.05609	215.0
476.08667	528.1
476.92853	145.7
477.6084	208.1
478.55075	227.0
479.33759	266.3
480.19977	272.1
481.16037	545.8
481.77811	104.5
482.65088	260.8
483.32849	256.3
484.21631	261.7
484.8226	321.8
485.57495	213.9
486.98456	410.2
488.08783	312.4
488.9003	119.5
489.76736	212.6
490.78006	237.6
491.54932	273.2
492.45261	388.1
493.60458	529.6
494.68188	287.4
496.21765	2286.0
497.24951	384.9
498.2475	247.2
499.5661	185.5
500.55316	410.9
501.36951	103.4
502.14316	227.8
503.53619	244.9
504.59653	116.1
505.64328	86.2
506.76038	367.7
508.09799	479.6
509.09671	389.9
510.6257	135.6
511.46774	61.8
512.55432	198.1
513.38293	221.7
514.297	161.1
515.19202	216.7
515.94745	224.5
517.18915	220.6
518.23309	266.9
519.57526	385.1
521.2843	248.2
522.5213	190.3
523.5072	123.2
524.42749	119.8
525.60693	175.3
526.302	31.0
527.20947	210.0
528.40625	131.9
529.13757	141.8
530.36383	596.9
531.19989	191.9
532.13214	51.3
533.20178	118.0
533.85565	77.1
534.99554	133.5
535.90363	117.1
536.65399	82.6
538.36902	96.5
539.31293	187.8
540.0401	171.9
541.23431	156.5
542.69128	140.8
543.47845	68.3
544.63892	91.4
545.65942	90.7
546.40033	59.8
547.4707	139.6
548.71167	95.5
549.35193	109.9
550.5517	3.3
552.17352	110.6
552.88306	156.1
553.70306	171.9
554.38202	173.3
555.26672	98.2
556.16547	92.3
557.3783	118.4
558.24139	174.9
559.32068	188.1
560.61377	84.6
562.05627	193.8
563.32642	115.9
564.36847	107.0
565.23297	52.2
566.55634	139.6
567.33472	688.8
568.59546	217.4
569.75861	48.5
570.54132	100.3
571.66119	53.5
572.46454	420.2
573.58209	148.8
574.42065	43.5
575.43848	16.6
576.49554	235.4
577.40839	287.0
578.42645	1166.7
579.36731	2527.8
580.33789	2204.6
581.37402	2183.2
582.34808	492.1
583.22925	24.7
584.2359	2.1
585.4389	58.9
586.42566	57.3
587.51465	70.0
588.49048	96.0
589.29779	151.7
590.33997	43.5
591.45569	75.8
592.45825	34.6
593.19226	39.8
594.30383	19.7
595.2876	64.7
596.41064	14.4
597.13904	36.2
598.41895	52.4
599.58069	28.0
600.5976	64.6
601.65814	89.6
602.5954	29.7
603.48993	28.8
604.8858	73.7
605.57892	67.3
606.5885	31.0
608.28876	59.5
609.63159	26.3
610.50708	47.8
611.96747	26.5
612.62482	15.8
613.45667	33.1
615.69635	47.4
616.56909	74.0
617.47076	28.9
618.60175	31.3
619.40826	9.8
620.6344	50.2
621.33917	86.2
622.4942	43.4
623.46356	52.6
624.49066	27.7
625.40857	44.6
626.46613	64.7
627.50122	11.0
628.43945	5.1
630.27112	40.2
634.57916	4.9
635.39038	20.3
636.43665	21.4
637.31567	92.0
638.39203	37.0
639.22412	13.9
640.38104	42.9
642.36865	91.3
643.33386	33.1
644.48688	54.8
645.33197	4.3
646.95966	46.3
648.47217	60.9
649.13416	71.2
651.65393	42.7
652.57416	42.2
653.59033	10.0
654.40271	48.9
655.4129	81.2
656.38763	88.1
657.41931	45.2
658.48718	6.7
659.25385	39.1
660.74847	36.2
661.37769	8.3
662.63434	24.9
663.80573	33.7
664.59863	115.2
665.4541	105.3
666.39197	100.7
667.5509	105.7
668.54065	53.6
670.7713	52.9
671.61646	22.4
672.91321	8.3
673.54047	22.2
675.57892	74.1
676.47424	57.9
677.54999	33.7
678.4718	63.7
679.39795	40.4
682.29169	10.6
683.26154	9.3
684.74011	24.3
686.68085	4.9
688.38501	11.8
689.32281	34.9
690.42157	16.7
691.58386	16.8
692.32922	6.4
693.39697	40.7
694.78668	78.5
695.42633	224.2
696.54724	55.1
698.51172	3.8
699.50409	5.1
700.22351	6.7
702.50244	19.1
703.53943	7.4
704.5614	49.9
705.4007	23.3
706.54504	9.6
708.59235	10.2
709.42761	62.5
710.43176	31.7
712.30676	16.4
713.43079	59.2
714.58545	73.8
716.49133	50.4
717.44092	30.0
722.61841	17.0
725.57037	24.3
726.47168	254.5
727.41357	181.7
728.38977	150.9
729.51031	104.8
730.19464	16.3
731.68036	14.5
732.53674	10.5
733.74268	4.6
734.76349	5.9
736.3172	18.0
737.48834	10.7
738.42017	20.1
740.03015	10.8
743.56671	37.8
745.4895	10.1
747.50256	6.4
751.48401	14.8
752.50568	5.1
753.42535	6.2
754.46692	12.2
755.66443	24.8
757.53943	27.9
759.53552	13.2
760.58594	25.4
765.68585	14.6
766.59265	9.1
772.76178	41.2
777.44794	13.9
779.6308	21.7
784.67023	6.3
789.5954	15.1
795.51343	4.9
797.45697	7.6
800.71973	19.6
803.71368	30.4
804.76202	11.4
809.38348	20.7
814.8382	10.0
817.52234	39.1
818.81329	37.0
820.5368	16.8
838.10931	21.7
838.92548	5.6
843.70282	5.5
846.72058	12.5
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HJH
PEPMASS=421.234314
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=40.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -14.0762; sirius atomic difference: -4C, -10H, 2N, 1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HJH
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HJH
SCANS=1480
ADDUCT=[M+H]+
EXACTMASS=420.227013964844
FORMULA=N/A
SPLASH=splash10-00kb-6911000000-30b4eea8458d5ea34931
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
53.00204	1189.1
53.00222	2932.7
53.00241	4839.0
53.00259	5735.3
53.00277	4995.2
53.00296	3159.7
53.00314	1391.6
54.57448	1142.0
54.57467	1729.9
54.57486	1909.3
54.57505	1562.0
54.57525	888.7
55.0175	415.4
55.0177	1326.0
55.01789	4217.2
55.01809	6940.8
55.01828	8224.8
55.01847	5864.9
55.01867	3123.6
55.01886	1237.9
55.01905	622.9
55.05378	559.5
55.05397	2442.1
55.05416	7447.0
55.05436	17009.3
55.05455	27590.2
55.05474	31894.2
55.05494	22646.7
55.05513	12195.0
55.05533	3005.3
55.93417	677.2
55.93436	1841.6
55.93456	3252.7
55.93476	4053.4
55.93496	3636.1
55.93516	2269.7
55.93536	885.7
57.03333	849.7
57.03354	2500.5
57.03374	4275.6
57.03395	4932.7
57.03415	3975.5
57.03436	2184.6
57.03456	782.4
57.06893	725.0
57.06913	2061.9
57.06934	3108.1
57.06955	7543.0
57.06975	23542.8
57.06995	56204.6
57.07016	91945.9
57.07036	106265.6
57.07057	74937.2
57.07077	40106.4
57.07098	10640.5
57.07118	1735.8
57.07138	1299.3
58.06521	922.2
58.06542	1802.1
58.06563	2261.2
58.06584	1991.1
58.06605	1178.2
58.07318	1259.3
58.07339	2145.2
58.0736	2364.1
58.07381	1769.3
58.07402	835.9
59.0491	987.9
59.04931	1701.7
59.04953	1994.4
59.04974	1643.7
59.04995	872.4
67.05315	343.5
67.05341	1388.6
67.05367	4590.5
67.05393	14368.9
67.05419	27310.5
67.05445	40084.0
67.05471	36831.4
67.05497	22745.5
67.05524	9784.0
67.0555	2028.1
67.05576	1.0
68.05714	960.4
68.05741	2037.5
68.05768	2831.9
68.05795	2776.6
68.05821	1887.1
68.05848	764.7
69.03275	471.5
69.03301	1707.1
69.03329	3557.9
69.03356	5135.0
69.03383	5388.6
69.0341	4113.0
69.03438	2201.8
69.03465	796.9
69.04417	635.9
69.04444	1860.7
69.04472	3203.3
69.04498	3821.7
69.04526	3269.0
69.04553	1952.8
69.0458	744.7
69.06815	1072.6
69.06842	1141.6
69.0687	1710.8
69.06896	2590.8
69.06924	7199.8
69.06951	22648.9
69.06979	43530.1
69.07005	64501.5
69.07033	60559.0
69.0706	37879.8
69.07087	16880.5
69.07114	3944.7
69.07142	360.9
70.07285	1387.7
70.07312	2968.1
70.0734	4010.0
70.07368	3707.6
70.07396	2301.3
70.07423	842.5
71.0485	825.4
71.04878	2015.4
71.04907	3380.3
71.04935	4096.2
71.04964	4602.0
71.04992	2306.0
71.05021	1022.0
71.08405	791.3
71.08434	1773.2
71.08462	4320.2
71.0849	13536.6
71.08519	40200.1
71.08547	70401.4
71.08575	94640.7
71.08604	77078.4
71.08633	45680.8
71.08661	16161.9
71.08689	3369.9
71.08717	349.4
71.92882	644.2
71.9291	1686.3
71.92939	2483.9
71.92968	2471.7
71.92997	1658.6
72.0882	1110.9
72.08849	3111.1
72.08878	5564.0
72.08907	7453.7
72.08936	6026.1
72.08965	3519.7
72.08994	1187.4
72.09023	388.9
73.02761	571.8
73.02791	1710.8
73.02821	3069.0
73.0285	3718.1
73.02879	3144.9
73.02909	1774.4
73.02939	550.6
75.02496	955.9
75.02527	2969.5
75.02557	9795.1
75.02588	18889.8
75.02619	27644.8
75.0265	25275.5
75.02681	15720.9
75.02711	6770.0
75.02742	1660.5
75.02773	429.2
76.02504	1090.6
76.02535	2303.9
76.02567	3088.5
76.02599	2852.7
76.0263	1770.4
76.02661	621.1
79.05196	1054.3
79.0523	1929.6
79.05264	2212.9
79.05297	1792.1
79.05338	2727.5
79.05372	7859.0
79.05405	14592.4
79.05438	21082.9
79.05472	19159.9
79.05505	11703.0
79.05538	4785.4
79.05572	768.9
80.52393	1336.3
80.52427	2182.3
80.5246	2344.4
80.52495	1713.3
80.52529	774.5
81.03281	869.8
81.03316	2058.8
81.03351	3066.4
81.03385	3210.2
81.0342	2362.9
81.03455	1122.5
81.06779	124.7
81.06814	1592.1
81.06848	2790.5
81.06883	8394.9
81.06918	28332.4
81.06952	62596.2
81.06987	99709.6
81.07021	107473.4
81.07056	72518.6
81.07091	37279.0
81.07125	10167.2
81.0716	2243.5
81.07195	1515.5
81.07227	2470.9
81.07262	4979.2
82.07224	758.7
82.07259	1900.3
82.07294	4220.5
82.07329	6381.3
82.07365	5928.3
82.074	2683.2
82.07435	1254.5
82.0747	368.6
83.04808	626.1
83.04844	1658.6
83.04881	3100.3
83.04916	5969.8
83.04952	3943.9
83.04988	2743.3
83.05024	1313.8
83.0506	439.3
83.08291	379.7
83.08327	4657.1
83.08363	1834.3
83.08399	1540.9
83.08435	4435.4
83.08471	15534.7
83.08507	37610.1
83.08543	61480.2
83.08579	70970.7
83.08615	50350.4
83.08651	27358.4
83.08687	8198.0
83.08723	1754.2
83.08759	135.3
84.08791	771.6
84.08828	2120.8
84.08864	5008.0
84.089	7211.5
84.08937	6070.3
84.08974	3470.1
84.0901	1243.4
84.09047	419.8
84.95874	781.7
84.95911	3467.0
84.95948	6343.7
84.95985	8704.2
84.96023	7053.9
84.96059	4115.5
84.96097	1219.9
84.96134	412.2
85.0636	402.4
85.06397	2349.4
85.06434	6812.3
85.06471	11660.5
85.06509	14116.0
85.06546	10090.2
85.06583	5396.5
85.0662	1290.5
85.06657	24.8
85.09964	260.2
85.10001	2113.8
85.10039	9003.0
85.10076	19747.8
85.10113	31350.0
85.1015	32613.5
85.10188	21551.2
85.10225	10854.5
85.10262	3149.4
85.10299	819.8
86.05971	1304.4
86.06009	2094.3
86.06047	2313.4
86.06084	1803.8
86.06123	939.5
86.09569	1541.2
86.09607	3211.5
86.09645	4400.6
86.09682	4257.5
86.09721	2910.5
86.09759	1335.9
87.04307	795.6
87.04345	1680.8
87.04384	2198.9
87.04422	1914.4
87.04461	994.0
88.29147	1045.3
88.29185	1920.6
88.29225	2251.6
88.29264	1747.9
88.29304	800.6
89.05845	778.6
89.05885	4121.0
89.05925	8287.6
89.05965	12317.8
89.06004	11265.6
89.06044	6937.1
89.06084	2916.1
89.06124	645.2
90.94671	797.1
90.94711	2062.2
90.94753	3539.1
90.94794	5984.9
90.94835	3408.3
90.94876	1895.3
90.94917	651.2
91.05293	1026.2
91.05334	4299.3
91.05376	9614.5
91.05417	15406.1
91.05458	16883.9
91.05499	11701.8
91.0554	6274.7
91.05582	1838.6
91.05623	359.2
91.37269	1034.5
91.3731	1725.8
91.37352	1985.8
91.37393	1665.1
91.37434	981.8
91.47094	1200.8
91.47135	2407.3
91.47177	2716.2
91.47218	1981.6
91.4726	1053.5
91.47301	933.0
91.47343	1727.6
91.47385	2588.3
91.47426	2636.3
91.47467	1790.8
91.47509	684.7
93.03458	2197.9
93.035	3271.4
93.03543	10779.4
93.03586	37375.9
93.03629	74677.5
93.03671	113314.4
93.03713	109304.2
93.03756	69434.2
93.03799	32225.2
93.03841	8999.3
93.03883	2949.1
93.03926	2366.2
93.03969	1145.5
93.04012	836.5
93.06779	591.3
93.06822	1151.5
93.06865	4355.0
93.06908	15083.8
93.0695	30284.8
93.06992	46314.0
93.07035	45690.5
93.07078	29267.5
93.07121	13877.5
93.07163	3485.0
93.07205	489.3
93.35072	1129.2
93.35115	2021.6
93.35158	2395.3
93.35201	2008.8
93.35243	1146.4
94.03501	774.5
94.03545	3326.1
94.03587	6168.0
94.03631	8844.5
94.03674	7912.7
94.03717	4670.2
94.03761	1752.6
94.03804	49.8
94.03847	1386.7
94.0389	2068.2
94.03934	2883.9
94.03976	3321.6
94.0402	3079.4
94.04063	2131.2
94.04106	934.3
94.07221	790.4
94.07265	2207.6
94.07308	3781.0
94.07351	4335.0
94.07394	3356.9
94.07438	1622.7
95.0073	890.5
95.00774	1774.1
95.00818	2214.7
95.00862	1942.9
95.00906	1193.4
95.03234	1544.8
95.03278	3408.7
95.03322	5153.4
95.03366	5533.9
95.0341	4240.7
95.03454	2194.5
95.03498	647.5
95.04816	824.3
95.0486	3851.8
95.04904	6867.3
95.04948	8611.0
95.04992	6295.6
95.05036	3427.0
95.0508	847.2
95.08291	397.3
95.08335	1723.9
95.08379	3076.8
95.08423	10446.5
95.08467	35898.2
95.08511	72900.7
95.08555	112058.2
95.08599	110556.8
95.08643	70815.0
95.08687	33701.7
95.08731	8986.1
95.08775	2374.6
95.08819	1907.2
95.08863	1443.5
95.08904	3292.3
96.0876	973.8
96.08804	2123.9
96.08849	4712.5
96.08894	7232.0
96.08939	6388.3
96.08984	3796.7
96.09028	1161.8
96.09073	354.9
97.02718	750.1
97.02764	2041.9
97.02809	3734.9
97.02855	4904.3
97.029	4719.4
97.02945	3314.4
97.02991	1648.3
97.06165	1740.3
97.0621	4673.8
97.06255	2012.6
97.06301	1403.0
97.06346	4030.6
97.06392	14316.1
97.06437	29636.1
97.06482	45953.3
97.06528	46062.2
97.06573	29596.9
97.06618	14129.6
97.06664	3660.2
97.06709	745.1
97.0993	953.5
97.09975	3444.7
97.1002	13182.3
97.10065	31030.8
97.10111	50325.7
97.10156	55704.9
97.10202	38243.9
97.10247	20086.1
97.10293	5783.3
97.10338	1570.1
97.10384	1077.6
98.06756	1166.1
98.06802	2379.7
98.06848	3036.5
98.06894	2619.3
98.0694	1450.9
98.09566	1161.2
98.09612	2288.1
98.09658	2929.6
98.09705	2651.4
98.0975	1690.1
98.10396	939.5
98.10442	2036.0
98.10488	2651.0
98.10534	2291.9
98.1058	1261.7
98.98219	256.1
98.98265	2071.4
98.98312	7869.4
98.98359	19814.0
98.98405	32769.7
98.98452	38855.5
98.98499	28169.2
98.98545	15639.5
98.98592	4693.2
98.98639	785.1
99.04243	518.4
99.0429	1442.3
99.04337	3916.8
99.04384	6602.3
99.0443	7809.5
99.04477	5529.9
99.04524	2908.1
99.04571	1094.4
99.07938	1261.0
99.07984	3183.3
99.08031	5153.4
99.08078	5835.2
99.08125	4779.2
99.08171	2812.3
99.08218	1136.8
99.97406	827.0
99.97453	1670.9
99.97501	2176.3
99.97548	1959.5
99.97595	1155.8
101.05852	505.5
101.059	1739.6
101.05948	3077.4
101.05996	3579.6
101.06044	2886.6
101.06092	1567.8
105.06799	785.4
105.0685	3772.7
105.06901	13148.3
105.06952	24039.0
105.07003	33455.4
105.07053	28188.5
105.07104	16799.4
105.07156	6395.0
105.07207	1321.9
106.07266	1633.5
106.07318	2546.0
106.0737	2795.4
106.07422	2161.5
106.07474	1076.5
107.08288	942.5
107.0834	1386.7
107.08393	5049.2
107.08446	17907.9
107.08498	37594.0
107.0855	58688.8
107.08603	60351.4
107.08656	39643.6
107.08708	19726.6
107.08761	5403.4
107.08813	1169.1
108.08732	669.6
108.08785	1921.7
108.08839	4065.1
108.08892	5735.0
108.08945	5725.3
108.08999	4090.3
108.09052	2022.5
108.09105	694.4
109.0629	634.7
109.06344	1307.1
109.06398	4314.1
109.06452	8223.9
109.06506	11630.4
109.0656	9940.9
109.06614	5879.9
109.06668	2019.1
109.06722	381.3
109.09792	850.1
109.09846	1280.6
109.099	1585.2
109.09954	5361.8
109.10008	19516.4
109.10062	42207.7
109.10117	66752.4
109.1017	69931.2
109.10224	46293.8
109.10278	23324.0
109.10332	6445.7
109.10387	1466.9
109.10441	689.8
110.10298	708.5
110.10353	2301.8
110.10407	4584.0
110.10462	6032.8
110.10517	5415.3
110.10572	3204.0
110.10627	1188.9
111.07869	516.4
111.07925	2979.3
111.0798	7004.9
111.08035	11354.7
111.08091	12057.3
111.08147	7975.3
111.08202	3850.0
111.08257	954.9
111.11472	538.5
111.11527	2332.8
111.11583	8501.5
111.11639	15849.7
111.11694	22393.5
111.11749	19098.0
111.11805	11381.6
111.11861	4399.1
111.11916	943.9
113.05853	1493.1
113.0591	3555.5
113.05967	5237.7
113.06024	5300.7
113.06081	3737.8
113.06138	1755.3
116.05115	904.7
116.05174	2322.9
116.05234	5327.6
116.05293	7109.7
116.05352	5602.5
116.05412	3211.9
116.0547	1038.9
117.0687	1063.2
117.0693	2367.1
117.06989	2835.3
117.0705	2074.8
117.07132	1568.9
117.07192	2926.2
117.07252	7058.3
117.07312	11647.4
117.07372	13166.3
117.07433	8779.9
117.07492	4188.4
117.07552	378.2
119.08339	1095.5
119.084	5287.8
119.08462	16839.5
119.08524	29432.0
119.08585	39284.7
119.08647	31714.1
119.08708	18771.6
119.0877	6749.7
119.08832	1667.2
119.08894	255.5
120.96413	482.2
120.96476	1494.7
120.96539	2911.3
120.96602	3977.8
120.96665	5833.2
120.96729	2903.1
120.96791	1495.0
120.96854	521.5
121.06261	656.2
121.06325	1889.1
121.06388	5238.2
121.06451	8871.4
121.06514	10978.8
121.06577	8282.9
121.06641	4774.0
121.06704	1548.8
121.06767	731.7
121.09863	871.6
121.09926	3366.6
121.09989	12449.5
121.10052	27528.1
121.10116	43833.5
121.10179	47128.8
121.10242	31839.5
121.10306	16448.1
121.10368	4683.9
121.10432	1123.2
122.10277	904.9
122.10341	2411.1
122.10405	4100.2
122.10469	4929.4
122.10532	4310.8
122.10596	2682.2
122.10661	1100.1
123.07804	241.0
123.07868	1529.5
123.07933	5515.1
123.07998	10257.2
123.08063	14565.6
123.08128	12659.7
123.08192	7575.4
123.08257	2879.2
123.08322	383.6
123.11433	485.5
123.11497	2852.2
123.11562	10007.4
123.11627	20557.8
123.11692	31811.1
123.11757	32089.2
123.11822	20840.2
123.11886	10159.7
123.11951	2587.8
123.12016	411.6
124.11092	1193.6
124.11158	2889.5
124.11224	4307.9
124.11289	4397.5
124.11355	3113.9
124.1142	1467.3
124.11945	893.8
124.1201	1993.5
124.12076	2469.8
124.12141	1905.6
124.12207	776.2
125.0586	1265.0
125.05927	2681.9
125.05993	3570.2
125.06059	3178.6
125.06126	1828.9
125.09377	383.0
125.09443	1685.9
125.09509	6057.9
125.09576	11199.8
125.09642	15685.6
125.09708	13078.4
125.09775	7625.5
125.09841	2590.9
125.09908	286.6
125.13159	1317.9
125.13226	2529.8
125.13292	3204.9
125.13358	2868.8
125.13425	1816.5
126.08966	814.8
126.09033	2332.1
126.091	6169.7
126.09167	8255.0
126.09235	6701.3
126.09302	3737.2
126.09369	1000.6
127.07372	865.0
127.0744	1868.6
127.07508	2735.5
127.07576	2918.9
127.07644	2298.0
127.07712	1285.3
127.11041	891.5
127.11109	2430.0
127.11178	4006.3
127.11246	4505.8
127.11314	3506.4
127.11382	1761.5
128.10579	1459.0
128.10648	2364.4
128.10716	2563.6
128.10785	1897.8
128.10854	847.5
131.08263	310.1
131.08333	1285.1
131.08405	5791.3
131.08476	13165.2
131.08546	21129.1
131.08618	22651.0
131.08688	15088.3
131.0876	7594.5
131.08832	1990.5
131.08902	181.5
131.98557	996.6
131.9863	2329.4
131.98701	3272.6
131.98773	3095.8
131.98845	1956.9
131.98917	701.6
132.08774	1342.8
132.08847	2580.3
132.08919	3194.8
132.0899	2746.6
132.09062	1593.7
133.09857	1112.9
133.0993	4948.2
133.10002	17114.7
133.10075	31620.1
133.10149	44678.8
133.10222	38323.6
133.10294	23091.4
133.10367	9060.2
133.1044	2201.6
133.10512	661.8
135.07784	98.7
135.07858	1778.6
135.07932	6078.8
135.08006	10876.0
135.08081	14648.7
135.08156	11905.0
135.08231	7086.3
135.08304	2595.2
135.08379	703.8
135.11362	149.4
135.11436	2210.1
135.11511	9864.9
135.11584	26901.7
135.11659	45333.1
135.11734	55423.9
135.11809	40902.7
135.11884	23044.5
135.11958	7069.5
135.12032	1523.9
135.12106	254.3
136.11809	682.3
136.11885	1674.6
136.1196	4371.6
136.12035	7295.1
136.12111	7518.9
136.12186	4726.2
136.1226	1766.6
136.12337	558.5
136.55219	1229.2
136.55295	2221.8
136.55371	2567.6
136.55446	1998.0
136.55522	964.5
137.05835	1292.9
137.05911	2744.2
137.05988	3930.6
137.06064	4061.4
137.0614	3039.4
137.06216	1581.5
137.09413	856.9
137.09488	3740.3
137.09564	7077.2
137.09641	10103.9
137.09717	8837.8
137.09793	5376.5
137.09869	2147.4
137.09946	768.6
137.12985	280.7
137.13062	3059.0
137.13138	9959.2
137.13214	17414.5
137.1329	23133.7
137.13367	18781.8
137.13443	11261.3
137.13519	4243.7
137.13594	1033.2
139.07323	850.8
139.07401	3830.4
139.07478	7774.5
139.07556	11710.5
139.07634	10878.8
139.07712	6744.4
139.0779	2982.6
139.07867	936.6
139.11063	1696.2
139.1114	2942.9
139.11218	3531.7
139.11296	3052.4
139.11374	1856.8
140.03133	764.8
140.0321	1379.8
140.0329	4538.9
140.03368	9895.8
140.03447	15794.9
140.03525	17234.9
140.03604	11534.4
140.03682	5712.6
140.03761	986.1
140.10406	173.6
140.10486	2012.1
140.10564	8141.8
140.10643	16309.2
140.10721	24596.9
140.108	23253.1
140.10878	14633.9
140.10957	6728.1
140.11037	1806.4
140.11115	190.5
141.08612	450.9
141.08693	2488.4
141.08772	6272.2
141.08852	10341.0
141.08931	12049.7
141.0901	8651.3
141.0909	4736.0
141.09169	1286.1
141.09248	826.9
141.10913	1583.3
141.10992	3042.6
141.11072	3959.4
141.11151	3636.8
141.1123	2306.2
141.1131	858.8
141.12582	788.9
141.12662	1991.9
141.12741	2973.4
141.1282	3026.9
141.129	2100.1
141.12979	886.4
142.12183	1345.4
142.12263	2356.6
142.12343	2804.0
142.12424	2439.8
142.12505	1564.9
143.08368	1058.0
143.08449	2526.0
143.08531	5579.4
143.08612	6929.1
143.08693	5133.7
143.08774	2205.1
143.08855	829.4
145.09819	429.5
145.09901	3161.7
145.09985	11334.0
145.10068	20712.3
145.1015	28811.0
145.10234	24159.4
145.10316	14392.3
145.10399	5455.5
145.10483	1276.3
145.10565	133.3
146.97549	2313.7
146.97633	145.2
146.97719	661.0
146.97803	1331.1
146.97887	5652.3
146.97972	22341.8
146.98056	68256.2
146.98141	117874.8
146.98225	155099.9
146.98309	122830.1
146.98395	72469.7
146.98479	25232.6
146.98563	6539.5
146.98648	1619.3
146.98732	1141.8
147.07779	476.6
147.07864	1414.7
147.07948	2934.0
147.08034	6169.7
147.08118	6621.9
147.08202	4397.0
147.08287	1762.7
147.08371	608.5
147.11412	817.1
147.11496	4562.9
147.11581	11921.5
147.11665	19934.1
147.11749	23180.7
147.11835	16411.3
147.11919	8894.5
147.12004	2630.3
147.12088	566.1
147.9837	1463.5
147.98456	2909.1
147.98541	4048.8
147.98627	4057.1
147.98712	2896.4
147.98798	1404.0
148.1187	1537.7
148.11955	2848.0
148.12041	3526.5
148.12126	2988.4
148.12212	1610.0
149.02055	842.1
149.02141	3901.9
149.02228	10659.2
149.02313	17944.6
149.024	21770.2
149.02486	16034.2
149.02573	8951.4
149.02658	2745.4
149.02745	536.6
149.0421	657.5
149.04295	2904.3
149.04382	8576.6
149.04469	14597.3
149.04555	18223.1
149.04642	13639.6
149.04727	7704.2
149.04814	2270.7
149.049	327.5
149.09383	1127.9
149.0947	5008.1
149.09555	9811.1
149.09642	14052.8
149.09727	11946.8
149.09814	7077.7
149.099	2579.5
149.09987	546.1
149.12938	723.6
149.13023	3098.1
149.1311	11029.3
149.13196	21781.7
149.13283	32605.5
149.1337	30391.0
149.13455	18886.5
149.13542	8211.0
149.13628	1942.8
149.13715	649.8
150.0255	1676.0
150.02637	2613.2
150.02724	2944.4
150.02811	2419.4
150.02899	1349.1
150.13449	1154.0
150.13536	2107.7
150.13625	2565.3
150.13712	2208.5
150.13799	1294.8
151.11024	1673.8
151.11111	3231.4
151.112	4195.2
151.11288	3806.0
151.11377	2365.0
151.11464	891.0
151.14548	649.4
151.14636	1669.4
151.14725	4011.6
151.14813	6833.5
151.149	7946.6
151.14989	5756.1
151.15077	2328.6
151.15166	883.1
151.97461	1572.3
151.97551	3382.5
151.97639	4938.1
151.97728	5157.7
151.97816	3854.3
151.97906	1949.8
151.97995	584.5
153.08868	625.3
153.08958	2079.8
153.09048	3969.6
153.09138	5170.1
153.09229	4858.4
153.09319	3297.1
153.09407	1538.6
154.11969	1380.7
154.12061	6704.0
154.12151	16721.7
154.12242	27642.3
154.12332	31829.2
154.12424	22536.5
154.12514	12273.3
154.12605	3709.2
154.12695	774.1
155.00725	993.9
155.00816	4459.1
155.00908	14412.2
155.00999	24874.8
155.01091	32434.4
155.01183	25282.6
155.01274	14703.1
155.01366	4899.4
155.01457	1086.2
155.10442	837.1
155.10533	1943.2
155.10625	2981.3
155.10716	3211.8
155.10808	2408.7
155.10899	1117.4
155.12457	1625.2
155.12549	2523.6
155.1264	2733.1
155.12732	2073.3
155.12823	994.3
156.10049	712.0
156.10141	2019.1
156.10234	3209.5
156.10327	3396.9
156.10419	2427.4
156.10512	1063.1
157.09851	758.6
157.09944	4079.8
157.10037	8306.6
157.10132	12605.3
157.10225	12151.5
157.10318	7763.5
157.10411	3644.7
157.10504	866.9
157.1304	619.6
157.13133	2005.7
157.13226	5288.8
157.13319	8814.9
157.13414	10993.4
157.13507	8352.8
157.136	4719.9
157.13693	1314.6
157.13788	774.6
159.07916	1694.3
159.08011	3093.6
159.08105	3851.2
159.08202	3370.4
159.08296	1977.9
159.08391	651.5
159.11353	636.9
159.11449	2863.0
159.11543	9666.9
159.11638	17783.2
159.11734	24843.8
159.11829	20821.8
159.11923	12400.4
159.12019	4527.8
159.12114	994.7
161.09331	804.9
161.09428	4331.9
161.09525	8582.4
161.09622	12405.0
161.09718	10584.5
161.09816	6249.4
161.09914	2263.7
161.1001	618.4
161.12946	951.1
161.13042	3742.6
161.13139	9085.0
161.13237	14921.1
161.13333	17148.4
161.13431	12011.5
161.13527	6359.1
161.13625	1544.7
162.13411	1363.3
162.13509	2419.6
162.13606	3033.1
162.13704	2737.8
162.13802	1704.3
163.0732	1085.1
163.07419	2569.5
163.07516	4033.1
163.07616	4470.0
163.07715	3501.6
163.07812	1812.2
163.10875	370.2
163.10974	1311.5
163.11073	2805.6
163.11172	6104.2
163.1127	6387.9
163.11369	4135.1
163.11469	1861.8
163.11568	750.5
163.14438	355.2
163.14537	1266.2
163.14636	4801.1
163.14735	10026.3
163.14835	15583.8
163.14932	15513.3
163.15031	9869.4
163.15131	4576.0
163.1523	938.1
164.99016	1397.5
164.99117	2952.1
164.99217	4135.1
164.99318	4055.6
164.99419	2790.5
164.99519	1252.8
165.08971	1373.1
165.09071	2399.5
165.09172	2638.4
165.09273	1899.1
165.09373	777.1
165.12593	1679.6
165.12694	2978.3
165.12794	3443.7
165.12895	2699.9
165.12996	1309.5
165.16116	479.6
165.16217	1851.0
165.16318	3692.6
165.16418	4877.6
165.16519	4529.9
165.1662	2934.4
165.16721	1252.8
167.04955	721.5
167.05058	2198.8
167.05161	4583.3
167.05263	17245.0
167.05365	58245.2
167.05467	112064.0
167.05569	165438.9
167.05672	153326.1
167.05774	96073.3
167.05876	43196.4
167.0598	11945.5
167.06082	3422.2
167.06184	2228.6
167.06287	804.9
168.05133	919.6
168.05237	6287.0
168.05339	12191.9
168.05443	17367.1
168.05547	15659.3
168.0565	10697.6
168.05753	6239.0
168.05856	1182.1
168.13611	1202.0
168.13713	2474.4
168.13817	3368.5
168.13921	3257.9
168.14024	2242.7
168.14127	1023.9
169.02994	389.1
169.03099	1244.9
169.03203	5182.8
169.03307	17159.8
169.03412	31126.7
169.03516	43083.5
169.03619	35997.9
169.03725	21584.4
169.03828	8071.4
169.03932	2067.0
169.04037	991.6
169.04958	2263.9
169.05061	7397.3
169.05167	12486.6
169.0527	15856.6
169.05374	12346.8
169.05479	7336.0
169.05583	2467.4
169.05687	642.0
170.03171	1463.1
170.03276	2831.2
170.03381	4000.6
170.03487	4267.7
170.03592	3411.4
170.03697	1942.8
170.03802	673.2
170.11586	1532.1
170.11691	2899.8
170.11797	3730.8
170.11902	3424.9
170.12007	2191.7
170.12112	842.4
171.02867	896.3
171.02974	2340.6
171.03079	3913.3
171.03186	4611.2
171.03291	3922.1
171.03398	2324.0
171.03503	900.7
171.1136	780.3
171.11467	3897.6
171.11572	8714.8
171.11679	13981.4
171.11784	14139.7
171.11891	8983.1
171.11998	4141.9
171.12103	963.6
171.14648	797.3
171.14754	4008.5
171.14861	7485.6
171.14967	10243.8
171.15073	8158.4
171.15179	4693.7
171.15285	1498.8
171.15392	674.5
173.09454	1430.7
173.09561	2665.7
173.09669	3117.7
173.09778	2376.5
173.09886	1074.7
173.12903	508.4
173.1301	3068.4
173.13118	7830.4
173.13226	12903.3
173.13335	14900.1
173.13443	10593.4
173.1355	5759.8
173.13658	1576.4
174.9881	928.5
174.9892	2021.2
174.9903	2762.8
174.99139	2606.7
174.99249	1667.8
175.07266	713.4
175.07376	2160.7
175.07486	5605.0
175.07596	6971.5
175.07706	5067.3
175.07816	2599.1
175.07925	993.1
175.11002	1397.5
175.11111	3014.4
175.11221	4020.5
175.11331	3643.1
175.11441	2237.0
175.11551	827.6
175.14539	1224.4
175.14648	4062.5
175.14758	7605.0
175.14868	11115.0
175.14978	10186.4
175.15088	6172.4
175.15198	2490.2
175.15308	243.1
177.08824	835.5
177.08936	3829.1
177.09048	6966.6
177.0916	9153.6
177.09271	7023.0
177.09383	3958.9
177.09496	1043.3
177.12401	848.4
177.12514	1844.3
177.12625	4559.6
177.12737	7339.7
177.12848	7431.5
177.12961	4847.1
177.13072	1626.8
177.13184	476.6
177.15956	134.1
177.16068	1310.0
177.16179	4823.1
177.16292	8659.3
177.16403	11689.4
177.16515	9365.9
177.16628	5467.0
177.16739	1916.2
177.1685	710.6
179.10381	1210.5
179.10493	4390.9
179.10608	8487.6
179.10721	12376.7
179.10835	10985.5
179.10948	6489.1
179.11063	2372.9
179.11176	72.3
179.17636	633.6
179.17751	1983.5
179.17863	4041.7
179.17978	5562.3
179.18091	5453.2
179.18205	3845.4
179.18318	1892.3
183.11433	1151.3
183.11551	2774.5
183.11668	4374.1
183.11786	4834.5
183.11903	3801.5
183.12021	2023.4
183.12138	588.9
184.07112	1667.1
184.0723	2983.9
184.07349	3744.0
184.07468	3476.2
184.07585	2423.7
184.07704	1237.7
185.12851	356.0
185.1297	3159.2
185.13091	9808.7
185.1321	16859.8
185.13329	21310.3
185.13448	16166.7
185.13568	9306.8
185.13687	2887.8
185.13806	404.7
187.14464	1037.7
187.14586	4472.0
187.14706	9114.9
187.14828	13914.4
187.14951	13209.0
187.15071	8150.9
187.15193	3512.9
187.15314	602.8
188.006	1501.4
188.00722	2316.2
188.00844	2648.4
188.00966	2298.6
188.01088	1479.4
189.00266	1017.3
189.00389	2563.3
189.00511	4232.7
189.00635	4643.6
189.00758	3484.5
189.00882	1700.3
189.12347	803.9
189.12471	2352.4
189.12595	5662.4
189.12718	9161.4
189.1284	10008.8
189.12964	6727.7
189.13087	3396.5
189.13211	761.2
189.16048	1101.1
189.16171	3780.8
189.16295	6875.6
189.16418	9582.7
189.16542	8028.5
189.16666	4659.7
189.16789	1595.9
189.16913	670.9
190.06813	1306.8
190.06938	3017.8
190.07062	4870.1
190.07187	5705.6
190.0731	4910.9
190.07434	3023.0
190.07559	1217.5
191.10381	662.0
191.10506	2260.3
191.10631	4285.5
191.10756	5375.2
191.10881	4717.1
191.11008	2876.5
191.11133	1192.5
191.14015	1041.3
191.1414	2538.8
191.14265	4031.5
191.14391	4639.1
191.14516	3997.6
191.14641	2565.5
191.14766	1215.7
191.17525	600.4
191.1765	1556.1
191.17775	3807.5
191.179	6324.6
191.18025	7174.0
191.1815	4992.2
191.18277	2178.3
191.18402	837.8
192.04695	866.1
192.04822	2018.6
192.04947	4069.1
192.05074	6012.0
192.052	3737.3
192.05327	2393.9
192.05452	1041.5
192.10881	1234.7
192.11008	2090.7
192.11134	2430.7
192.11259	2032.2
192.11386	1165.8
193.15623	1914.6
193.1575	4008.8
193.15878	5641.7
193.16005	5663.2
193.16133	4074.8
193.1626	2021.2
193.16388	691.9
194.92522	1137.8
194.9265	2112.0
194.9278	2607.7
194.92909	2294.4
194.93037	1401.7
197.13013	1125.8
197.13144	2589.4
197.13275	3736.5
197.13406	3722.6
197.13538	2564.7
197.13669	1115.2
199.14357	594.5
199.1449	1424.5
199.14622	4508.6
199.14757	8452.5
199.1489	12012.2
199.15022	10356.5
199.15157	6226.8
199.15289	2356.5
199.15422	423.5
201.12506	1214.3
201.12642	2955.8
201.12778	4121.2
201.12912	3789.6
201.13048	2317.2
201.13184	958.0
201.16025	941.0
201.16159	3428.4
201.16295	6306.6
201.16431	8763.3
201.16565	7278.6
201.16701	4183.5
201.16837	1272.0
203.04048	1236.3
203.04185	4666.6
203.04323	8944.7
203.0446	13159.9
203.04597	12261.6
203.04735	7679.9
203.04872	3457.9
203.05008	762.9
203.1395	960.9
203.14087	3793.9
203.14224	7105.0
203.14362	9884.4
203.14499	8247.6
203.14636	4867.6
203.14774	1759.2
203.14911	629.1
203.1752	571.5
203.17657	1613.0
203.17795	3059.5
203.17932	6192.0
203.18069	5839.5
203.18207	2916.2
203.18344	1467.7
203.18481	520.8
205.12013	1662.5
205.12152	2793.0
205.12292	3168.0
205.12431	2405.2
205.1257	1062.6
205.19121	1084.2
205.1926	2914.6
205.19398	5071.6
205.19539	6112.8
205.19678	5246.1
205.19818	3123.7
205.19957	1190.1
207.13695	1290.4
207.13837	2376.2
207.13977	2676.5
207.14119	1950.7
207.14261	789.3
207.20766	527.9
207.20908	1896.1
207.21049	3520.4
207.2119	4342.2
207.21332	3747.7
207.21474	2205.3
207.21614	797.3
208.01062	1218.9
208.01204	2099.6
208.01346	2442.5
208.01489	1972.2
208.01631	1018.4
209.12915	1424.2
209.13058	2946.0
209.13202	4256.6
209.13345	4419.9
209.13489	3259.4
209.13632	1569.4
213.12547	671.1
213.12694	1827.6
213.12842	2576.4
213.1299	2320.7
213.13138	1331.3
213.15923	822.1
213.16069	4243.2
213.16217	8540.7
213.16365	12885.4
213.16513	12068.2
213.1666	7556.9
213.16808	3401.5
213.16956	799.1
214.16512	1635.8
214.1666	2712.6
214.16809	3098.7
214.16957	2524.8
214.17107	1406.9
215.14062	1526.2
215.14212	2819.1
215.14362	3537.5
215.14513	3155.7
215.14662	1944.1
215.14812	676.5
215.17656	586.9
215.17805	1829.5
215.17955	2820.1
215.18105	2817.7
215.18254	1876.7
215.18404	734.6
217.11763	464.9
217.11916	1451.6
217.12067	2965.1
217.12219	5863.8
217.1237	5819.1
217.12521	2836.6
217.12674	1280.9
217.12825	361.7
217.15405	753.5
217.15556	2724.7
217.15709	5384.8
217.1586	8025.4
217.16013	7365.1
217.16164	4397.0
217.16316	1581.9
217.16467	793.8
217.192	763.3
217.19351	1907.8
217.19504	2932.8
217.19655	3172.2
217.19807	2450.4
217.19958	1295.1
219.13432	784.8
219.13586	2460.8
219.13739	4337.7
219.13893	5141.5
219.14047	4320.2
219.14201	2542.4
219.14355	955.3
219.20819	1682.1
219.20972	3508.3
219.21126	4812.3
219.2128	4634.3
219.21434	3102.4
219.21588	1339.3
221.0482	537.8
221.04976	3009.6
221.05132	12155.0
221.05287	30206.4
221.05443	49812.6
221.056	58013.8
221.05756	41503.7
221.05911	22901.2
221.06067	7212.2
221.06223	1867.7
221.06378	490.5
221.08099	1223.8
221.08255	2034.3
221.08411	2496.2
221.08566	2243.1
221.08722	1404.7
221.1496	803.7
221.15115	2076.1
221.15273	3278.6
221.15428	3642.1
221.15584	2894.5
221.15739	1570.3
227.13927	1479.1
227.14088	3458.3
227.14252	5436.3
227.14413	6024.2
227.14575	4764.8
227.14738	2580.7
227.149	859.3
227.17499	1106.8
227.17661	3896.8
227.17824	7322.8
227.17986	10464.5
227.18147	9161.8
227.18311	5451.2
227.18472	2033.6
227.18636	817.0
228.18034	969.6
228.18198	2152.5
228.18361	2823.6
228.18524	2504.1
228.18687	1503.7
229.19228	1775.1
229.19392	3099.5
229.19557	3680.4
229.1972	3083.0
229.19885	1729.9
231.13477	1651.3
231.13643	3283.8
231.13809	4505.2
231.13976	4487.4
231.14142	3283.1
231.1431	1724.8
231.16975	662.6
231.17143	2019.0
231.1731	4597.7
231.17476	7275.0
231.17642	7653.7
231.1781	5034.3
231.17976	2428.8
231.18143	833.3
231.20644	642.1
231.2081	1901.0
231.20976	3505.9
231.21144	6219.2
231.2131	4676.4
231.21477	2485.4
231.21645	972.5
232.17482	1121.0
232.1765	2151.1
232.17818	2796.5
232.17986	2605.8
232.18153	1695.1
237.15947	1580.2
237.16121	3508.7
237.16293	5248.9
237.16467	5643.2
237.1664	4427.5
237.16814	2464.9
237.16986	885.1
241.19226	1098.4
241.19403	2398.9
241.1958	3212.5
241.19759	2821.1
241.19936	1508.0
242.22412	856.5
242.22591	2327.5
242.22769	4824.7
242.22949	7392.9
242.23128	7270.4
242.23306	4725.4
242.23485	1808.7
242.23663	647.2
243.20517	740.3
243.20697	1946.9
243.20877	3470.0
243.21056	6480.4
243.21236	5323.4
243.21416	3039.8
243.21596	1250.5
243.23035	1217.8
243.23215	2243.3
243.23395	2579.9
243.23575	1956.1
243.23755	866.2
245.22116	1050.0
245.22299	4232.9
245.22481	8319.6
245.22662	12318.2
245.22845	11171.2
245.23027	6826.3
245.23209	2892.1
245.23392	698.2
246.22429	961.2
246.22612	2514.8
246.22795	4225.1
246.2298	4955.6
246.23163	4197.4
246.23346	2515.1
246.23529	957.1
247.23677	2324.7
247.23862	9862.7
247.24046	19245.5
247.24231	28350.5
247.24416	25756.1
247.24599	15996.6
247.24783	7054.7
247.24968	1966.8
247.25153	501.8
248.23932	720.8
248.24118	2334.1
248.24303	5336.0
248.24489	8543.9
248.24673	9002.0
248.2486	5962.3
248.25046	2888.9
248.2523	530.0
251.04143	692.1
251.04332	2035.5
251.0452	5130.5
251.04709	7482.8
251.04898	6494.3
251.05086	3704.4
251.05275	1163.4
252.04799	1378.3
252.0499	2437.3
252.05179	3013.7
252.0537	2653.5
252.05559	1565.0
255.17	1233.6
255.17194	2617.2
255.17387	3652.1
255.1758	3564.1
255.17773	2347.3
255.17967	856.4
259.16577	1008.9
259.16772	2327.6
259.16971	3229.8
259.17169	3039.2
259.17368	1918.7
259.237	1704.8
259.23898	3571.6
259.24097	5315.0
259.24295	5799.7
259.24493	4624.9
259.24692	2565.4
259.24887	885.3
260.23956	1564.1
260.24155	2317.5
260.24353	2509.7
260.24551	2008.5
260.24753	1113.9
260.40887	1166.0
260.41086	2079.3
260.41284	2490.1
260.41486	2119.2
260.41684	1235.2
261.2179	747.6
261.21988	2046.5
261.22189	3118.2
261.22388	3234.1
261.22589	2457.0
261.22791	1402.6
263.2337	1311.9
263.23572	2488.5
263.23776	3199.7
263.23978	2981.3
263.24182	2024.0
263.24384	929.6
269.08167	1962.3
269.08374	2884.1
269.08585	2888.2
269.08792	1987.1
269.09003	861.4
271.23596	488.0
271.2381	3198.3
271.2402	6182.8
271.24231	8705.2
271.24445	7165.0
271.24655	4211.5
271.24869	1459.3
271.25079	533.6
273.18057	1750.4
273.18271	3827.9
273.18484	5482.6
273.18698	5590.9
273.18912	4124.5
273.19125	2161.1
273.19342	792.8
277.21402	1272.4
277.21619	2133.7
277.21838	2504.9
277.22058	2105.8
277.22275	1179.6
283.09344	1174.2
283.0957	2558.8
283.09796	5331.9
283.10022	6231.8
283.10248	4220.1
283.10474	2051.1
283.10699	839.5
286.21375	1720.4
286.21603	3685.1
286.21832	5415.6
286.22064	5699.6
286.22293	4333.8
286.22522	2289.0
286.22751	766.6
291.26038	751.7
291.26273	1682.6
291.26508	4234.4
291.26746	7054.9
291.26981	7533.3
291.27216	4932.2
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422.28528	3367.0
422.2894	6364.6
422.29352	5636.0
422.29764	2526.4
422.30176	1097.6
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HJI
PEPMASS=421.330608
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -13.9799; sirius atomic difference: 2H, -1O; buddy atomic difference: 2H, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HJI
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HJI
SCANS=1481
ADDUCT=[M+H]+
EXACTMASS=420.32330769
FORMULA=N/A
SPLASH=splash10-00di-0888900000-972012e6377939b821d3
MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HJJ
PEPMASS=421.33135
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -13.9792; sirius atomic difference: 2H, -1O; buddy atomic difference: 2H, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HJJ
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HJJ
SCANS=1482
ADDUCT=[M+H]+
EXACTMASS=420.3240496
FORMULA=N/A
SPLASH=splash10-00fr-1695600000-42a137cc56cee31c7592
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HJK
PEPMASS=421.331719
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -13.9788; sirius atomic difference: 2H, -1O; buddy atomic difference: 2H, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HJK
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HJK
SCANS=1483
ADDUCT=[M+H]+
EXACTMASS=420.32441871116
FORMULA=N/A
SPLASH=splash10-00fs-6931000000-c2890bdd9e41777167ae
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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171.11725	2017.1
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185.13222	1982.2
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199.14806	1119.4
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241.19527	1476.7
249.18533	4909.8
250.18869	2292.4
259.20593	2339.2
277.21649	15508.4
278.22031	2220.6
290.57358	1189.4
297.27917	10852.2
298.28262	4601.9
329.28461	1176.8
339.26868	1546.0
347.29492	1594.0
357.27924	10232.1
358.28409	2353.5
375.28934	10808.2
376.29358	3398.0
384.50055	1489.0
403.32123	2832.3
404.32617	1586.8
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HJL
PEPMASS=421.331855
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -13.9786; buddy atomic difference: 2H, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HJL
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HJL
SCANS=1484
ADDUCT=[M+H]+
EXACTMASS=420.32455534
FORMULA=N/A
SPLASH=splash10-00di-1967700000-8365ebb42953428bd8ac
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
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INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
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SPECTRUMID=GNPS2LIB00000009HJM
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HJM
SCANS=1485
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HJN
PEPMASS=421.332307
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=27.5
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FILENAME=C26_library_final.mzXML
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ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HJN
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HJN
SCANS=1486
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131.08556	4554.9
132.6311	939.2
133.06485	1843.4
133.10118	9683.7
135.08041	3183.8
135.11687	9958.5
137.09615	2852.9
137.13246	9858.1
139.03896	3754.6
139.07523	1374.4
139.11171	1410.3
139.14787	2096.8
141.0546	1620.0
143.06998	1265.9
143.08543	3879.4
145.04906	903.1
145.0647	1852.8
145.10112	10708.2
147.08032	4103.6
147.11681	7913.1
149.09604	5049.8
149.13245	10973.9
150.88464	941.9
151.11165	2565.2
151.14812	4053.7
153.05426	2221.2
153.12741	1387.8
153.1638	2174.3
155.07016	1265.6
155.08537	1110.1
157.1012	6348.6
159.08046	3700.4
159.11674	11899.7
161.09602	9419.0
161.13237	11093.0
163.0753	1419.7
163.11157	3310.4
163.14804	10549.9
165.16399	1219.6
169.10127	1313.7
171.11688	4732.9
172.99319	2194.8
173.09604	11322.2
173.13245	10112.3
175.075	1098.0
175.11176	7683.6
175.14807	8093.8
177.09088	2220.7
177.12764	2283.4
177.1637	6759.2
179.10672	1923.8
179.17931	3010.8
181.12227	1001.2
183.11662	1668.7
184.0733	999.2
185.09604	3286.0
185.13234	5052.0
187.11183	5127.9
187.14812	7431.4
189.09087	2793.0
189.12729	3936.9
189.16389	6423.5
191.09929	961.2
191.10655	6941.1
191.14296	1464.9
191.17947	2686.4
193.12215	1566.4
194.2753	887.6
195.10172	2501.9
196.35266	917.8
197.11723	1428.8
197.13234	1745.8
199.14787	4179.8
201.12718	2867.9
201.16357	4733.5
201.31775	904.6
203.10675	1326.9
203.14314	3132.8
203.17949	3120.0
205.12238	4073.1
205.15833	1424.4
205.19493	2055.4
207.1015	2535.8
207.13773	2251.2
207.17485	969.0
209.11723	13319.1
211.133	1150.1
211.14825	2693.4
213.12706	2074.5
213.1636	4116.5
215.14299	3484.3
215.17923	3300.0
217.12213	1180.6
217.15862	2631.4
217.19501	1724.9
217.88266	2459.0
217.88908	8662.5
219.17398	1125.3
220.68394	871.6
223.13271	4723.9
223.14833	1045.7
225.16374	1875.5
227.14319	1713.3
227.17981	1281.0
229.15855	3526.4
229.19493	1984.4
231.13782	1312.0
231.17412	1278.3
231.21111	2391.9
233.15388	2061.8
233.19026	1134.4
235.13277	894.2
239.12636	866.8
239.18028	906.2
241.15854	3561.0
241.19498	1299.1
241.25232	6564.9
243.1743	2733.7
243.21112	1584.6
245.15355	1398.8
245.22612	891.8
247.20581	1194.8
255.17442	1241.9
255.21065	1274.7
257.18918	2212.3
261.18454	1966.5
261.22119	1267.1
266.54959	866.4
273.25739	1215.6
275.27267	1890.9
277.17953	2200.6
279.1955	1562.0
285.25702	1047.0
287.27319	3035.9
299.23672	1189.3
299.2731	4570.5
301.289	2885.8
301.62619	1005.5
303.26822	1917.2
304.64532	933.1
305.28381	6990.3
311.27332	1292.1
313.28897	3978.0
317.24707	1175.9
317.28387	20918.9
319.29892	1240.5
325.28943	2175.2
329.28394	9814.8
331.29938	24572.8
333.31519	1963.4
335.29391	1378.9
341.28357	2554.6
343.29953	8426.4
347.29446	4573.6
355.2991	3072.8
357.31476	3588.5
359.29419	3254.1
361.30978	3897.6
362.19949	1067.5
365.26761	1351.7
367.29938	9941.3
373.30991	11267.0
375.32568	1874.4
377.30429	1448.0
385.30988	84328.3
391.32031	3496.3
403.23273	1556.2
403.24631	1433.4
403.3205	67019.9
407.20703	1137.2
407.23163	1154.9
421.21915	2291.0
421.25726	5438.9
421.3309	153737.8
440.3526	945.4
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HJO
PEPMASS=421.351867
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -13.9586; sirius atomic difference: -4C, 3H, 1F, 2N, -1O; buddy atomic difference: -3C, 6H, 1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HJO
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HJO
SCANS=1487
ADDUCT=[M+H]+
EXACTMASS=420.34456747
FORMULA=N/A
SPLASH=splash10-0kmj-1985700000-20702e701808889a4a11
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
81.57752	20.0
83.08553	232.0
85.1002	268.0
85.23512	148.0
85.9733	20.0
87.93272	20.0
89.06126	512.0
91.05263	172.0
92.15048	20.0
92.5249	332.0
94.50308	20.0
95.04692	240.0
95.22531	20.0
97.0643	224.0
97.10281	588.0
98.27767	96.0
99.07944	316.0
99.11736	240.0
101.06216	336.0
101.09335	412.0
103.05444	168.0
103.07058	160.0
104.5431	28.0
104.78716	20.0
107.08907	252.0
109.06595	520.0
109.10222	196.0
110.44359	60.0
110.47493	36.0
113.13876	256.0
115.07919	208.0
117.09014	144.0
118.09288	228.0
121.06458	268.0
121.07989	260.0
121.09739	212.0
122.07066	232.0
125.09835	160.0
125.13171	204.0
127.14788	404.0
129.06721	60.0
133.09575	244.0
135.08008	196.0
135.10088	244.0
138.12617	224.0
139.08109	180.0
139.10687	140.0
140.15224	240.0
141.08908	308.0
141.16399	528.0
141.18968	52.0
141.22749	60.0
142.16733	240.0
147.10077	168.0
149.024	876.0
149.13383	224.0
152.4514	20.0
153.12715	168.0
154.01405	236.0
154.06833	176.0
155.10646	228.0
157.10347	368.0
158.10675	200.0
161.02982	228.0
161.08279	228.0
161.1257	224.0
161.21655	76.0
163.13048	256.0
163.15079	204.0
165.11272	200.0
167.03091	196.0
167.07443	204.0
169.10544	176.0
170.49396	20.0
171.11076	236.0
172.10454	260.0
173.09962	184.0
173.13635	188.0
175.15103	252.0
176.12057	244.0
177.01344	208.0
177.05313	260.0
179.02135	72.0
179.14107	168.0
180.08156	276.0
181.09674	212.0
181.19038	216.0
183.03883	216.0
183.11415	152.0
186.1368	156.0
189.03931	84.0
189.16505	148.0
190.11229	252.0
191.17456	156.0
195.12495	232.0
197.12997	164.0
199.20421	176.0
200.50774	92.0
201.13034	216.0
202.10136	180.0
203.10025	208.0
203.13708	164.0
205.08545	204.0
205.11392	204.0
205.14714	476.0
205.58968	40.0
205.77785	112.0
207.63281	48.0
209.07333	192.0
213.088	208.0
213.16345	220.0
214.166	244.0
215.14172	172.0
217.12035	196.0
217.66847	76.0
219.13744	236.0
221.19344	252.0
223.15089	140.0
224.157	132.0
226.51453	20.0
229.19728	184.0
233.15996	252.0
233.2146	184.0
234.09586	144.0
234.53101	92.0
235.09457	244.0
236.08322	224.0
237.12903	160.0
238.11887	164.0
239.08925	140.0
239.15073	180.0
239.2399	224.0
241.06371	20.0
245.04942	144.0
245.16769	188.0
247.23268	176.0
248.13687	188.0
249.11488	72.0
249.14313	184.0
251.0466	1336.0
252.04686	244.0
252.16461	220.0
252.29091	40.0
253.18532	184.0
255.23358	224.0
257.19821	288.0
257.25378	204.0
257.67471	176.0
258.25903	168.0
262.1875	276.0
263.07346	152.0
263.1315	244.0
264.08044	220.0
265.13791	124.0
265.77924	48.0
267.15195	184.0
269.18338	188.0
272.09409	276.0
273.25497	220.0
274.20673	144.0
277.08484	108.0
277.19406	192.0
278.58261	92.0
279.1554	216.0
280.18091	168.0
281.12674	40.0
281.19534	352.0
286.14548	164.0
288.18024	176.0
288.20593	184.0
291.2377	236.0
292.65561	220.0
293.20779	408.0
298.26651	160.0
299.13922	220.0
299.23206	160.0
302.15536	176.0
305.10327	172.0
305.14493	228.0
306.23288	188.0
307.13455	124.0
307.1752	288.0
309.08521	40.0
309.28098	128.0
311.1893	56.0
313.19147	48.0
313.21964	24.0
315.28281	136.0
315.31302	272.0
316.29868	184.0
318.2356	52.0
318.39877	32.0
321.23575	180.0
327.16699	96.0
327.2641	72.0
328.19263	236.0
329.21985	96.0
329.27756	160.0
329.31738	204.0
331.15607	180.0
331.21396	164.0
333.21774	100.0
335.25305	164.0
337.13028	212.0
341.04727	20.0
341.21249	140.0
341.33371	216.0
345.19	160.0
345.27127	132.0
347.29855	132.0
347.83224	20.0
354.32846	88.0
357.31207	340.0
357.33975	68.0
359.28119	188.0
360.3223	140.0
361.23145	224.0
363.26416	140.0
363.31342	56.0
365.32071	240.0
366.32452	120.0
367.21161	220.0
368.3096	184.0
369.19525	172.0
372.41855	192.0
373.31683	112.0
374.86255	20.0
375.29376	120.0
377.22955	192.0
377.31839	152.0
379.26328	164.0
379.29425	156.0
383.2887	100.0
383.32233	156.0
384.21167	20.0
384.27402	136.0
384.34027	188.0
385.2645	156.0
386.24454	144.0
387.28979	148.0
387.33075	192.0
393.35257	172.0
394.60345	72.0
395.117	160.0
396.87347	20.0
397.19434	196.0
398.2767	292.0
401.28571	172.0
401.31696	184.0
401.79559	20.0
402.29974	236.0
403.27136	144.0
403.3208	260.0
403.35059	276.0
404.27328	192.0
404.32999	96.0
404.86584	216.0
405.30203	400.0
405.37402	128.0
406.21899	240.0
407.33365	176.0
408.8316	88.0
410.69885	84.0
413.01868	20.0
419.23843	144.0
419.27948	572.0
419.30539	376.0
419.3739	220.0
419.44312	56.0
419.57748	132.0
419.94504	132.0
420.23441	116.0
420.31744	436.0
420.36517	196.0
420.81223	72.0
420.84894	20.0
421.21741	192.0
421.2655	380.0
421.33847	1288.0
421.61191	140.0
421.75073	172.0
421.81604	48.0
422.14276	152.0
422.18768	228.0
422.22101	160.0
422.2612	140.0
422.3248	368.0
422.35583	592.0
422.46777	180.0
423.17267	160.0
423.2496	168.0
423.29373	432.0
423.36292	468.0
423.42627	120.0
423.57764	68.0
423.74133	112.0
423.84363	92.0
423.90094	96.0
424.19635	272.0
424.27893	184.0
424.30624	168.0
424.33737	188.0
424.36755	228.0
425.3511	180.0
425.388	132.0
428.83093	124.0
430.42563	20.0
451.43839	140.0
470.47357	20.0
478.5325	208.0
502.83456	20.0
523.46344	20.0
526.91223	20.0
567.27606	176.0
576.73285	20.0
577.12921	116.0
587.49597	20.0
598.33429	20.0
641.80652	20.0
653.44244	148.0
684.00824	20.0
691.37463	20.0
697.56702	40.0
777.55084	156.0
830.47498	108.0
832.08563	20.0
847.42102	20.0
886.27747	20.0
919.07904	20.0
964.59558	20.0
1000.02838	88.0
1052.2887	20.0
1098.03357	20.0
1122.12317	20.0
1173.76855	20.0
1204.97668	20.0
1266.75269	96.0
1308.37512	20.0
1320.60645	20.0
1364.55835	20.0
1391.93933	20.0
1521.81372	20.0
1566.33191	20.0
1617.65076	20.0
1621.33887	20.0
1632.60522	56.0
1644.24915	20.0
1673.48694	20.0
1676.05786	20.0
1823.49048	20.0
1914.17761	20.0
1962.37598	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HJP
PEPMASS=421.366745
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -13.9438; sirius atomic difference: 1C, 6H, -2O; buddy atomic difference: 1C, 6H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HJP
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HJP
SCANS=1488
ADDUCT=[M+H]+
EXACTMASS=420.359444995117
FORMULA=N/A
SPLASH=splash10-00e9-7953600000-fae69bd14f6f1b617b13
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
55.05516	31.6
57.0702	1471.0
57.19708	34.9
67.05395	175.0
69.06998	1042.4
69.0998	17.0
71.08616	342.0
71.11742	13.1
79.05509	53.5
81.06921	1161.1
81.46932	28.0
83.08559	597.5
85.10293	25.2
93.07026	119.1
95.04845	146.9
95.0872	246.0
97.03382	43.9
97.06261	290.0
97.09999	401.1
106.91303	83.2
107.05283	23.4
107.08562	121.0
108.08477	115.1
109.06483	20.8
109.10009	362.7
110.06738	56.0
111.11464	455.0
117.07083	76.0
119.08569	80.9
121.09825	381.2
123.07711	125.3
123.1161	574.5
123.15141	18.5
125.09016	35.1
125.13208	275.1
125.17169	14.0
127.10974	62.5
133.06351	113.1
133.09995	108.8
135.11337	173.6
137.13141	248.8
137.17253	9.4
138.1335	82.3
139.10968	128.7
139.54987	8.4
141.12856	60.6
147.11554	382.9
149.13159	213.0
149.16637	23.1
150.02612	14.3
151.11043	148.7
151.34897	20.5
153.08728	101.0
153.12646	210.5
154.05676	105.5
155.18527	13.1
159.11656	117.2
161.09254	17.5
161.13266	53.1
163.14575	88.8
171.11482	191.6
171.12796	97.3
173.12891	52.5
175.10806	152.8
175.1425	48.8
176.1487	21.3
177.12517	61.7
177.15869	142.2
179.13985	135.0
179.17657	251.0
179.22202	14.0
183.11221	40.1
187.14792	230.4
188.14819	127.0
189.1637	151.8
190.16655	167.0
191.14061	25.0
191.17548	145.1
195.13783	27.4
199.14729	41.6
205.15878	91.0
212.16164	39.7
217.18648	137.1
220.17807	53.0
221.18581	298.2
224.13441	205.9
228.17989	68.3
231.21591	39.5
233.11598	107.6
233.1925	47.2
233.21471	104.7
235.16693	32.2
241.1524	134.4
241.20004	9.2
245.18523	34.0
245.22646	129.7
247.19991	14.0
249.21484	36.8
249.2504	128.6
249.31914	5.0
250.7984	28.0
251.27777	24.0
253.14479	123.0
259.20999	80.1
261.22513	21.6
261.25372	52.6
262.07919	235.5
262.13101	17.1
263.19046	25.2
263.23676	443.2
263.28931	6.2
263.31458	5.0
263.68723	28.0
265.2052	90.9
271.24152	94.8
273.11606	38.6
275.23178	151.9
277.21582	81.7
277.25195	22.1
279.13141	179.0
279.19647	57.7
279.22299	82.2
280.233	102.5
287.20105	39.2
287.23685	65.1
287.26849	228.0
287.33713	8.1
289.28528	7.2
291.23108	320.1
293.24646	122.3
298.25574	61.9
305.24701	66.3
314.50598	6.0
316.13605	66.1
319.26041	63.0
319.52747	13.0
320.26453	15.4
323.21951	89.4
329.28912	76.9
329.311	35.3
333.2608	117.0
337.17398	54.0
337.24026	37.3
339.19739	32.0
340.20193	123.2
341.19629	87.3
343.30859	36.3
347.28995	97.3
353.82651	65.3
357.3082	23.6
357.3475	222.0
357.38092	36.0
367.26495	33.3
371.29489	72.3
371.3186	25.9
372.36609	44.3
373.28622	34.7
375.31421	40.5
375.35736	214.9
375.78259	18.3
376.2836	202.0
385.30664	112.1
385.34372	201.3
386.3165	141.8
386.34671	131.2
392.02573	82.2
403.06671	35.3
403.25943	21.0
403.32016	311.4
403.35391	1439.1
403.50848	31.8
404.36337	168.1
404.42001	27.4
421.02512	208.0
421.08105	20.0
421.18948	86.2
421.22845	63.1
421.36368	2679.0
421.46356	25.0
421.59564	7.8
422.00641	37.5
422.19211	12.4
422.28632	49.2
422.31558	80.5
422.36908	153.8
436.90552	15.0
453.33585	37.0
478.32065	101.2
488.69507	30.9
505.14322	44.9
555.56995	40.6
716.22992	13.2
796.10516	12.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HJQ
PEPMASS=421.367036
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -13.9435; buddy atomic difference: 1C, 6H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HJQ
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HJQ
SCANS=1489
ADDUCT=[M+H]+
EXACTMASS=420.3597364
FORMULA=N/A
SPLASH=splash10-0fk9-0914800000-c923d68a49167e272060
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
83.08472	53.0
85.103	75.0
95.08344	39.0
97.06375	32.0
109.10445	23.0
113.13749	25.0
123.04357	1772.0
123.08376	16.0
123.12219	36.0
123.85871	46.0
124.04784	222.0
124.73417	26.0
137.05789	225.0
137.13303	30.0
138.06349	34.0
138.13925	20.0
139.11266	21.0
145.1003	41.0
147.11633	27.0
149.12941	26.0
151.07632	17.0
153.09286	28.0
155.00911	106.0
160.11032	21.0
163.0761	41.0
163.14626	39.0
164.05917	30.0
165.08919	27.0
165.15564	27.0
166.09621	20.0
170.03252	23.0
172.97568	17.0
177.08818	90.0
183.03966	22.0
189.17661	40.0
190.03456	34.0
191.03627	18.0
191.11649	35.0
201.01813	15.0
201.09708	27.0
202.62831	15.0
205.10646	21.0
215.17743	19.0
216.8118	14.0
217.13783	18.0
221.15262	18.0
231.20691	14.0
240.08214	33.0
241.20741	16.0
245.18907	57.0
246.19386	14.0
247.49672	16.0
249.18745	44.0
250.19623	18.0
257.21744	22.0
261.14563	18.0
274.15546	22.0
274.2352	28.0
279.09213	26.0
279.19577	23.0
283.38245	29.0
294.08942	19.0
301.04733	31.0
305.24936	40.0
305.94968	19.0
314.7251	22.0
317.46423	19.0
319.25922	72.0
320.28833	47.0
322.15396	20.0
323.19138	27.0
329.27838	42.0
332.58887	17.0
333.27866	29.0
334.28836	26.0
335.14822	22.0
340.18292	19.0
343.18063	14.0
347.29453	57.0
353.28363	33.0
355.19766	14.0
357.22903	20.0
357.28345	41.0
361.30988	21.0
373.22827	21.0
373.25497	22.0
374.25247	16.0
374.29227	20.0
375.28662	461.0
376.28888	92.0
378.18588	12.0
381.19681	20.0
381.22284	38.0
381.30038	54.0
382.29565	14.0
396.19638	16.0
400.33505	32.0
401.06311	11.0
401.33847	54.0
403.16974	17.0
403.21234	13.0
403.24173	25.0
403.30585	77.0
403.35687	1693.0
403.86078	11.0
404.35776	247.0
405.36533	39.0
419.28876	34.0
419.35458	41.0
419.38556	27.0
420.21243	22.0
420.30441	26.0
420.35449	13.0
421.08649	30.0
421.1925	59.0
421.2843	47.0
421.35873	164.0
422.069	31.0
422.2027	14.0
422.26175	13.0
422.32434	13.0
422.37485	18.0
423.19882	65.0
423.26877	21.0
423.33099	36.0
424.31631	45.0
425.14801	21.0
425.29028	29.0
439.32956	33.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HJR
PEPMASS=421.3679
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=40.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -13.9426; sirius atomic difference: 1C, 6H, -2O; buddy atomic difference: 1C, 6H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HJR
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HJR
SCANS=1490
ADDUCT=[M+H]+
EXACTMASS=420.3606
FORMULA=N/A
SPLASH=splash10-0fk9-4921200000-fa02482db8fc01facce8
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=FT
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
50.56726	844.6
53.01239	895.9
54.78615	801.2
54.84996	1031.1
55.05485	4672.1
55.97028	845.0
57.0705	18941.6
58.07384	1663.9
58.54531	913.5
62.06042	929.2
63.91501	996.7
66.02433	961.2
67.05476	3703.6
69.07043	6164.9
71.08607	11934.5
72.63184	1221.6
73.02904	1789.0
73.85368	948.9
75.189	925.4
75.58991	984.8
76.27668	878.3
79.05471	2073.1
81.07036	7677.0
83.0496	2210.7
83.08607	3868.8
85.10162	7296.2
91.0546	1668.1
93.07032	3972.8
93.73466	972.9
95.08587	9665.9
96.24962	897.8
97.10156	3486.1
99.04443	1753.8
105.07021	4514.9
107.08567	5747.1
109.06509	3798.3
109.10135	7254.5
110.16	891.8
111.08051	1398.1
111.11696	2353.7
119.08571	5300.9
119.97195	1084.2
121.0649	1240.5
121.10113	6251.0
123.08055	5162.4
123.11684	5771.4
123.11913	958.0
126.21841	933.4
126.47353	937.0
127.98631	823.6
128.88188	1002.3
129.06963	990.6
131.08537	1628.5
131.75688	861.7
133.10106	6317.9
135.08032	5924.8
135.11678	2208.7
137.05962	3665.8
137.09604	3183.4
137.13243	2045.4
139.07518	1049.5
139.83754	889.1
143.85567	985.1
145.10104	1641.2
147.11662	6425.7
149.09601	7790.0
149.13264	1656.2
151.07527	3646.7
151.11163	3287.3
153.05475	1243.6
155.07004	1546.9
161.09607	5483.6
161.13229	5000.4
163.11163	3682.8
165.09088	3045.3
165.12723	1302.8
170.7907	1050.6
171.13774	22287.7
172.14105	15220.6
173.567	986.2
175.11159	6130.9
175.14819	2093.9
177.1275	3052.5
179.10645	3919.6
189.12714	4464.2
189.16365	1507.2
191.14307	1468.8
193.12218	4671.9
203.14288	1730.8
205.15886	1114.5
207.13782	4787.1
217.15849	1284.6
217.19469	1964.5
221.15358	1701.2
226.25491	983.8
231.17429	2039.8
235.1689	2574.6
245.18912	1706.0
249.18472	2879.0
257.19324	875.6
259.20572	1484.4
263.2005	3729.3
267.22226	1239.9
270.4093	993.2
272.64792	961.0
273.52386	963.2
275.97156	851.9
277.21609	3774.7
278.09097	996.5
280.00201	1029.5
287.23657	1189.4
291.23138	4769.7
296.1409	834.4
304.7337	1030.0
305.24731	2750.7
307.33853	998.1
319.26291	2215.8
323.33002	1002.3
329.28348	1606.3
333.27817	3732.7
347.2937	2421.8
357.3508	1193.8
375.36194	1606.9
382.45395	890.8
385.34662	8204.5
387.2572	941.2
403.35706	34186.6
404.35959	1358.2
421.30856	2145.5
421.32919	2275.0
421.36865	14991.5
437.51147	989.4
449.67075	1016.7
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HJS
PEPMASS=421.368523
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -13.942; sirius atomic difference: 1C, 6H, -2O; buddy atomic difference: 1C, 6H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HJS
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HJS
SCANS=1491
ADDUCT=[M+H]+
EXACTMASS=420.361222538668
FORMULA=N/A
SPLASH=splash10-0udr-3931100000-57d8b4c8c529ad7c4598
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
71.08592	25018.1
71.08955	2126.6
79.05449	7583.6
81.0702	41241.2
83.04942	2426.3
83.08582	45399.1
85.06509	3309.9
85.10137	18552.9
91.05449	7865.5
93.07013	31856.0
93.07574	3021.6
95.04942	4522.9
95.08572	65450.1
97.06522	11604.5
97.10139	33235.4
105.07015	13299.9
107.08576	25241.4
108.92862	1653.7
109.06519	13202.7
109.10142	34075.1
111.0807	11351.8
111.11704	16687.9
113.05974	8770.1
117.06998	1524.9
119.08578	12729.9
121.06499	4838.9
121.10146	22521.1
123.08055	31295.6
123.117	21052.2
125.05994	29930.0
125.09637	3750.6
125.13301	4807.6
129.06871	1490.2
131.08591	3699.7
132.06511	2087.8
133.06587	1868.8
133.10133	9886.8
135.08098	7107.8
135.11699	13520.6
137.05998	58570.6
137.08748	1614.2
137.09615	9775.5
137.13293	10363.3
139.07562	44881.7
139.14862	2588.8
145.10161	6472.4
147.08133	4243.7
147.11702	10272.1
149.09663	4798.6
149.13297	12364.3
151.07571	97017.6
151.11142	8957.5
151.14841	5139.1
153.09131	10436.9
155.07062	17147.5
157.1011	2936.2
159.11713	4395.2
161.09686	5862.2
161.13319	10885.4
163.11186	6948.2
163.14891	9625.0
165.09143	30447.9
165.12769	6261.9
165.16389	5445.6
167.10725	8105.8
167.14345	2844.5
173.13338	4725.3
175.1124	8335.1
175.14853	6113.9
177.12773	12094.4
177.16411	3691.4
179.10713	38546.8
179.14363	7031.0
181.12283	13206.1
183.84026	1651.4
189.12817	10948.4
189.16394	4468.9
191.14297	5395.7
191.17896	3965.9
193.1228	40278.6
193.15866	3936.5
195.13799	18534.9
197.11749	4787.5
203.144	4831.6
203.17957	1843.5
205.15894	3627.5
205.19554	3213.9
207.13826	38370.5
207.17387	2912.4
207.21107	1794.8
209.15381	12252.4
211.13365	10842.8
217.19467	3463.3
219.17438	3285.7
219.76642	1982.4
221.15413	32849.9
221.18903	2263.6
223.16965	8362.7
225.14944	6062.0
231.175	3157.4
233.19145	2266.7
235.16974	26627.4
235.20702	3715.4
237.18509	8433.7
239.16458	6961.3
245.19081	2289.9
247.20721	1968.3
249.18575	29666.7
251.10072	1647.8
251.20232	7634.6
253.18066	4522.4
259.20648	2930.8
263.20111	31677.5
265.21634	8455.3
267.19461	8545.9
273.25427	1899.6
277.21683	36289.8
279.23193	3334.0
281.21173	10189.5
291.23251	27649.8
293.24747	3889.7
295.22598	9127.7
299.27539	2530.6
301.25436	2115.5
305.24774	16504.2
307.26462	3056.5
309.24307	6452.9
317.28506	12526.5
319.26486	17460.4
321.27945	2045.4
323.25754	3107.3
329.28363	2841.6
333.27893	20014.9
337.27545	2899.5
347.29498	20043.3
347.33237	4828.5
351.28989	4219.9
359.36819	2582.7
361.31247	2072.8
365.30579	4938.2
375.36194	5003.9
385.3486	13447.9
403.35794	83801.3
421.22839	4874.5
421.31775	1960.6
421.36981	37621.8
422.94434	1805.8
447.34659	2101.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HJT
PEPMASS=422.304302
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -13.0062; sirius atomic difference: -3C, -3H, 3N, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HJT
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HJT
SCANS=1492
ADDUCT=[M+H]+
EXACTMASS=421.297002310693
FORMULA=N/A
SPLASH=splash10-00di-5931400000-42091dfa411008581baf
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive HF-X
IONIZATION=ESI
CHROMATOGRAPHY=LC
51.48015	973.4
52.93494	884.8
53.00285	1003.5
55.01858	1054.1
55.055	11449.4
57.03435	4697.1
57.07066	40368.2
57.59783	928.5
57.97767	878.6
58.074	1925.5
59.04989	11635.9
59.06111	1153.7
67.05495	14415.6
68.05848	1323.2
69.03421	1704.4
69.07063	28278.1
69.58772	1115.7
70.07397	3181.3
70.91039	879.8
71.05003	2139.5
71.08628	35358.2
72.0896	1989.3
72.5316	869.0
73.06561	1573.8
74.46107	1136.0
75.74884	899.9
75.75622	1164.2
79.05498	6812.1
79.08812	874.0
79.10014	898.2
80.9486	5492.2
81.07056	30450.0
82.07397	2291.5
82.94557	1055.8
83.04984	4049.7
83.08617	25588.2
84.08937	1301.0
85.02915	2137.5
85.06544	7736.0
85.10181	23275.0
87.04469	2014.1
87.08125	989.2
89.06033	23277.8
90.97713	8442.4
91.05491	3655.2
93.07053	12827.0
94.07386	1337.5
95.04956	4986.4
95.08611	42100.6
96.08938	3319.2
97.06536	9281.8
97.10176	24651.6
99.04459	5141.8
99.07747	943.5
99.08099	6710.5
99.11753	3087.6
101.06034	2542.7
103.07587	3030.4
104.15681	1163.9
105.07029	7187.2
105.37006	960.0
107.04993	1027.6
107.07079	1776.1
107.08604	18395.2
108.04473	1158.1
108.08952	1445.9
109.06525	8495.4
109.10165	40963.1
110.10516	3871.1
111.04436	4398.4
111.08092	8572.8
111.1172	12464.4
112.08395	1029.5
113.05994	7078.1
113.09666	3210.4
113.13315	2130.7
115.07567	4683.1
117.07057	1897.9
117.09147	3218.2
119.08591	13967.4
120.08934	1407.1
121.06519	3437.3
121.10159	23715.4
122.10494	1844.0
123.04243	1858.9
123.08081	12698.1
123.11714	27080.6
124.12082	2064.7
125.06029	3269.4
125.09647	9779.3
125.13277	3684.5
127.03941	1145.1
127.07578	3861.8
127.11214	5128.1
129.05499	2663.6
129.07018	1462.7
129.09151	1991.0
131.08563	5535.1
133.06526	2424.4
133.08615	15810.7
133.10144	16808.0
134.10468	1181.5
135.08064	7188.1
135.11707	17832.4
137.05975	2858.7
137.09637	11556.0
137.13269	13670.6
138.09166	1465.3
138.09969	1479.1
139.03937	1242.8
139.07558	4531.7
139.11191	7199.4
139.14877	1122.4
141.09129	4357.8
141.1277	4290.1
142.13075	1019.8
142.93887	1100.9
143.07082	2009.8
143.08583	1973.6
143.10712	1245.3
144.06592	1345.4
145.10138	8352.7
147.08087	2790.5
147.11699	12384.2
148.12054	1402.7
149.024	2121.7
149.05992	1173.6
149.09656	6741.3
149.13268	14261.6
150.1362	2142.1
151.03998	1157.8
151.07558	3618.3
151.09724	1589.2
151.11192	8876.5
151.14848	10528.1
152.15189	1527.1
153.05502	5655.0
153.09128	5848.5
153.12784	3295.4
154.05077	1051.3
155.07005	1790.1
155.08574	1701.4
155.10701	4021.6
157.08661	1624.3
157.10144	3515.2
157.1228	1060.3
158.96423	5289.4
159.08087	1648.0
159.11716	8279.8
160.12009	2164.4
161.06	989.0
161.09589	4498.6
161.1326	10040.6
162.13614	1793.3
163.07561	3159.5
163.11203	5397.9
163.14813	10100.9
164.10686	1039.2
164.15149	1895.7
165.09119	3669.1
165.12776	4881.6
165.16422	4269.4
166.22034	966.4
167.07053	1711.8
167.08562	935.4
167.10699	3771.9
167.14333	3438.3
169.08641	2591.3
169.10149	1641.8
169.1226	2072.4
169.19547	1773.2
171.08092	1372.4
171.10229	979.6
171.11722	3487.6
171.13843	1901.0
173.09639	2905.8
173.13293	7301.0
175.07532	1940.2
175.11221	4121.5
175.14833	8865.1
177.09076	1966.5
177.11285	2673.9
177.1275	5061.2
177.16402	6313.2
178.13176	1258.3
179.06854	1756.4
179.1069	3813.2
179.1436	3481.4
179.17969	2321.1
180.10172	1067.2
181.08632	2025.6
181.10178	1165.6
181.1228	3395.6
181.15942	2032.2
183.10248	1521.8
183.11725	3567.9
183.13838	2569.0
185.09637	1922.2
185.13295	4511.7
187.07533	1425.6
187.11188	2026.2
187.14853	5993.1
187.48485	1097.6
189.09143	1399.9
189.11218	978.9
189.12764	3478.7
189.16403	5670.1
191.06894	915.0
191.10675	1750.6
191.1432	2695.5
191.17146	1100.8
191.1799	5263.0
193.08527	1509.5
193.12262	3277.9
193.15923	2913.6
195.10107	2245.0
195.1236	11963.2
195.13815	4413.1
195.1752	1307.3
197.09628	1001.9
197.11807	1129.1
197.13298	2611.4
197.15384	1189.7
199.11182	2745.8
199.14864	3213.2
200.11522	1109.4
201.09169	1939.9
201.12823	3237.4
201.16447	3526.5
203.10657	2158.0
203.14395	2729.6
203.18007	2401.3
204.183	945.1
205.08482	1313.2
205.1227	1651.4
205.1591	2147.2
205.19522	2297.6
207.1013	1284.5
207.13831	3259.8
207.17484	2905.2
209.07948	2100.3
209.11736	1031.1
209.13351	2654.6
209.15448	2292.0
210.18568	1105.8
210.26979	3373.3
211.11273	1612.3
211.1488	1401.7
213.16458	2663.7
215.10767	1399.4
215.14417	1098.5
215.17995	3175.9
216.92293	8202.6
217.12309	2094.7
217.1597	2063.9
217.19554	4534.4
218.92058	1959.9
219.138	1502.0
219.17513	3494.6
219.21103	1535.3
221.11562	1364.2
221.13297	964.0
221.15422	1482.4
221.19081	1627.9
223.09595	1023.6
223.14943	1749.5
223.17004	2532.7
225.12773	1584.3
225.16455	1441.4
226.95151	6723.2
227.10706	1430.3
227.18027	1722.3
227.2016	1251.4
227.2375	4375.7
229.12277	1687.2
229.15988	1239.3
229.19586	1960.9
231.1745	1274.4
231.21075	2245.0
233.11652	2073.1
233.15314	1135.5
233.18964	1652.1
233.22697	1336.3
234.2301	1313.2
235.13232	2132.4
235.14821	1309.7
235.16977	2226.7
235.20622	3979.4
237.11082	2980.6
237.12727	1215.3
237.16429	1638.2
237.18581	2736.0
239.14992	10701.8
239.17952	1700.1
241.1232	1089.6
241.19598	2064.2
243.10201	1154.1
243.21153	3044.1
245.19064	2521.9
247.09494	1225.1
247.13249	1446.1
247.16946	1989.6
247.20549	2099.8
249.11067	1365.1
249.18462	1876.9
249.22087	1939.5
251.09012	1372.8
251.10628	1321.2
251.12759	1417.6
251.14383	1118.7
251.20137	3753.6
253.16025	975.2
255.17418	1220.6
255.21028	1202.3
255.23311	936.4
257.15472	1073.3
257.19006	2418.7
257.22641	1104.8
259.13376	1178.8
259.16916	1639.9
259.20639	2691.1
261.18546	1970.2
261.2215	6402.2
263.14355	1488.3
263.16476	1073.6
263.20181	3311.0
263.23795	3111.3
265.15897	1204.1
265.21735	2725.7
267.13913	1121.2
267.1745	1951.1
269.11807	1438.5
269.15427	1267.0
269.19028	1280.9
271.26358	1051.3
273.18484	1960.9
273.22266	2011.3
275.16269	1062.0
275.20081	2183.8
277.14236	1211.3
277.1785	1154.2
277.2016	929.2
277.21814	3017.6
279.1951	2024.2
279.23285	3537.5
281.1543	1380.9
283.13409	1288.1
285.14862	1269.4
285.27954	3441.5
286.28229	1516.9
287.12817	1501.9
287.20117	2211.9
287.23773	1448.0
289.16071	1207.2
289.21667	1253.0
291.23083	4772.8
293.1366	1111.3
293.15576	1524.1
293.17343	1475.6
293.21115	1098.8
293.24841	2624.7
299.20233	942.6
301.14551	963.7
303.23273	1283.8
303.4397	1027.2
305.19293	1280.9
305.24857	3634.5
307.26337	1206.2
313.21478	1090.9
316.26346	1303.4
319.22595	1607.8
319.26282	3489.1
323.14606	1106.3
328.75345	951.7
329.28415	1963.8
331.26337	1543.3
333.2424	2205.5
333.27896	1340.1
335.2196	1547.4
343.2648	1296.4
343.30023	1503.7
345.27936	1829.9
345.31552	1572.5
347.25876	1501.8
347.29425	1589.1
349.27374	1758.3
353.28455	2386.1
355.26309	1396.8
355.29953	1571.4
357.28009	2596.9
359.25858	2100.3
359.29468	2596.9
360.29633	1078.2
360.32916	1983.7
361.16409	1157.5
361.27524	1653.7
361.31131	4129.4
362.31128	1558.3
363.17896	2734.9
363.28958	2719.3
363.3273	2936.2
365.15854	2136.4
371.29449	11648.5
372.29852	4088.5
373.27548	2040.0
373.31021	4565.9
375.32791	1854.7
385.31155	3918.1
386.31564	1190.1
387.29224	1449.4
387.32458	1493.3
388.28998	1546.5
388.32626	1900.8
389.27344	1685.2
389.30563	16580.0
389.34006	1773.2
390.26865	1963.9
390.30685	4503.2
391.26233	1902.4
391.28629	3091.3
391.3222	6769.3
392.32358	1665.7
402.30914	1743.8
403.3223	23142.9
403.3577	4466.2
404.32559	5124.0
404.36035	2228.5
405.33615	1932.0
405.36008	6579.8
420.31702	9420.7
420.34808	8102.9
420.38889	2006.6
421.15033	2513.4
421.18567	11029.0
421.22205	15239.7
421.26367	1712.4
421.29434	37406.7
421.33167	44290.4
421.36768	14117.3
421.40244	2574.7
421.47528	1449.8
422.18637	2721.3
422.224	4157.5
422.30316	53672.4
422.33466	11860.7
422.3775	8020.8
423.16528	6366.2
423.20078	20603.0
423.23697	19932.8
423.30911	35770.3
423.34637	7293.4
423.41669	1257.2
424.20383	1663.9
424.23682	2996.9
424.3103	3047.0
424.34521	4353.8
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HJU
PEPMASS=422.384907
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -12.9256; buddy atomic difference: -2C, 5H, 5N, -4O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HJU
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HJU
SCANS=1493
ADDUCT=[M+H]+
EXACTMASS=421.377606831386
FORMULA=N/A
SPLASH=splash10-053b-4921300000-1eef82fde24d8233388c
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive HF-X
IONIZATION=ESI
CHROMATOGRAPHY=LC
53.00304	778.1
55.01879	761.4
55.05499	8802.1
55.07173	594.8
57.03431	2670.0
57.07061	27909.5
57.09258	546.0
57.80082	615.7
58.074	1646.1
59.04982	3724.9
59.06107	960.9
62.46177	667.8
63.65346	543.1
67.05497	8829.3
69.03422	2014.6
69.07059	36743.0
69.15366	714.7
70.07399	1326.9
70.63103	753.4
71.0499	3127.3
71.08624	22281.6
72.08968	1043.6
72.68654	935.2
73.06544	3935.8
73.58206	575.4
75.85138	635.2
75.90012	876.6
79.05482	3327.0
79.9173	625.5
80.94852	5213.6
81.07051	26878.0
82.07378	1787.0
82.94563	1507.6
83.0498	2826.5
83.08614	33101.2
84.08942	1802.8
85.02906	1835.1
85.06544	6334.4
85.10175	14210.9
86.10522	1317.7
87.04476	3619.2
89.06027	58798.0
90.06369	2257.0
90.97722	8194.9
91.05489	2357.4
93.07045	8398.7
95.04974	1886.1
95.08606	47745.9
96.08942	2876.0
97.06528	9892.0
97.10168	30154.5
98.06875	736.6
98.10506	2083.2
99.04453	5058.0
99.08096	5099.4
99.11742	1232.3
100.03467	726.6
100.048	703.2
101.06022	4178.2
103.05589	934.4
105.07033	5681.5
107.04942	778.8
107.07081	3891.4
107.08598	13879.0
108.08929	1436.4
109.0652	6958.5
109.10159	62083.2
110.06826	859.3
110.10485	4603.9
111.04422	3072.3
111.08086	13212.5
111.11722	17177.5
112.08421	703.0
112.12041	867.6
113.06004	6924.6
113.09643	3942.3
115.0392	1114.4
115.07556	4111.0
116.07931	687.0
116.33957	706.0
117.07022	1352.0
119.08584	10633.5
121.06526	2411.5
121.10146	19781.3
122.10485	2153.2
123.04224	2503.0
123.08069	12122.6
123.11707	37900.4
124.08415	857.2
124.12049	2731.5
125.06014	2387.6
125.09634	7603.1
125.13269	7399.4
127.07561	3139.3
127.11194	5400.1
129.05505	1466.8
129.06973	856.3
129.09129	2449.0
130.0865	1520.7
131.08545	3435.2
133.06517	1390.8
133.08606	36835.8
133.10132	13284.9
134.08972	1418.9
134.10484	1396.5
135.08061	3396.0
135.11697	18923.8
136.12015	1962.3
137.05969	1824.4
137.09624	14777.8
137.13257	24559.1
138.09981	1005.8
138.13611	1855.8
139.07544	3187.7
139.11182	8976.6
139.14832	2135.4
140.11536	1132.9
141.09129	2478.1
141.12735	1310.9
143.06996	1008.8
143.08571	1464.4
143.10689	2154.3
145.10129	5481.8
146.10435	1087.9
147.08055	2319.8
147.11699	9275.8
148.12062	869.4
149.02354	1218.7
149.06006	1135.1
149.09619	4715.8
149.13261	14653.6
150.13631	2012.5
151.07558	2172.5
151.09666	4488.3
151.11177	6205.1
151.14824	24471.7
152.15157	1585.6
153.09119	2786.5
153.12759	3671.3
155.08586	876.1
155.10675	3614.6
155.14323	859.8
157.08612	1616.7
157.10144	4159.9
157.12245	1645.0
158.96404	4372.4
159.08067	1290.7
159.11688	6560.2
161.09637	3456.1
161.13246	7861.0
162.13626	863.1
163.07462	2006.1
163.11185	4671.6
163.14822	14489.9
164.15181	1296.2
165.09123	2828.6
165.12711	3923.9
165.1638	6145.8
165.70641	629.1
167.0701	1230.4
167.10677	2543.1
167.14336	3042.9
169.08609	1983.3
169.1012	1832.3
169.12227	1104.9
169.15948	736.8
171.08069	1187.7
171.11714	3740.4
171.13802	2265.9
173.09621	5994.9
173.13278	5594.9
174.0999	811.6
175.07608	866.3
175.11176	4827.2
175.14828	6410.6
177.09015	2028.6
177.11249	7452.4
177.12706	5111.0
177.16388	8839.0
178.11534	914.0
178.16699	1716.7
179.06837	1198.1
179.10652	3210.0
179.14304	5577.2
179.17941	3749.4
181.08514	1887.2
181.10124	1038.7
181.12274	2889.4
181.15906	3654.1
182.08926	803.0
183.11713	2138.6
183.13857	1322.5
185.09622	1447.8
185.13322	3466.1
185.15413	1121.4
187.11189	3034.7
187.14819	3617.5
189.09135	1373.8
189.1275	2185.1
189.16393	5904.8
190.16788	798.5
191.06927	810.5
191.10701	2587.1
191.1432	2800.4
191.1795	8183.8
191.52817	790.6
192.18341	1536.4
193.08359	3071.0
193.10075	869.6
193.12268	2548.4
193.15904	3196.0
193.19522	4251.2
195.10109	2090.4
195.12309	32174.4
195.13835	2242.3
195.17456	2231.0
196.12645	2720.0
197.09656	834.9
197.13206	3771.6
197.1545	1779.2
198.13605	915.8
199.11205	4075.3
199.14832	3267.8
199.1696	781.4
201.12749	1544.0
201.14836	1178.3
201.16415	2449.4
203.10579	1083.3
203.14331	1535.4
203.1795	3805.6
204.18248	924.1
205.08525	1163.5
205.12282	1793.9
205.15877	1718.2
205.19493	3833.6
207.10059	1007.6
207.13808	2450.4
207.17488	1970.5
207.21075	1174.1
209.07932	2415.9
209.11618	823.3
209.13297	1637.7
209.15343	1573.4
209.19058	961.9
209.56677	1254.6
209.57732	2261.4
211.09871	725.8
211.11174	1672.0
211.14841	2219.0
211.16931	1736.7
213.12781	2301.3
213.16417	1312.4
213.18477	941.6
215.10674	707.5
215.14375	2014.7
215.18002	2184.8
216.92276	6607.5
217.15849	845.1
217.19543	2477.1
218.92004	1763.7
219.10092	845.3
219.13824	1803.9
219.17485	1787.8
219.21083	2508.0
221.11797	756.1
221.13303	1289.1
221.15421	1398.6
221.18982	3885.6
223.09462	1117.4
223.11185	1262.9
223.14853	2527.9
223.16936	1679.9
223.20583	1409.5
224.15147	751.4
225.1273	1936.0
225.16426	2320.4
226.16721	719.8
226.95168	5740.1
227.14275	3248.0
227.17923	1032.2
227.20078	3014.4
229.15916	1206.4
229.19458	1328.2
231.13785	1784.6
231.21069	1176.6
233.15443	831.5
233.22684	2655.1
234.25517	840.6
235.09546	1061.9
235.11057	1035.2
235.14835	930.8
235.16898	1737.5
235.20587	2513.7
237.11023	2566.5
237.12717	1096.0
237.14856	1145.9
237.16399	1546.0
237.18495	2538.5
238.11386	813.6
239.14932	10982.9
239.1794	1064.3
240.23227	1071.9
241.12241	1790.1
241.15939	1597.6
241.19514	1204.0
241.21591	994.9
243.13803	1328.8
243.17513	832.6
245.15356	907.8
245.22665	2301.3
247.14806	1212.3
247.16943	1288.0
247.24249	1257.7
249.14919	836.6
249.16354	1159.2
249.18556	1615.5
249.22115	1306.9
251.12547	1744.0
251.1434	1709.4
251.18033	1789.7
251.20039	1766.1
253.12242	1317.5
253.15894	1344.2
253.19586	928.5
255.2316	916.9
259.20581	980.8
261.14786	788.0
261.16315	904.7
261.18552	1107.9
261.22134	1150.7
261.25775	873.4
263.14294	2275.1
263.20062	1345.1
263.23712	3351.0
265.10544	992.6
265.15897	3957.0
265.1944	949.3
265.21704	2000.4
267.12152	1285.3
267.17444	3108.0
268.21454	690.9
269.19009	1251.7
269.24734	6575.1
270.2515	2686.1
271.16891	890.6
275.19989	966.1
277.14209	1432.8
277.1582	883.6
277.19797	983.1
277.21631	2693.5
277.25275	1562.9
279.13889	797.2
279.15704	939.9
279.17438	935.2
279.23212	1037.7
281.15387	6094.2
281.19034	1059.0
281.22833	887.3
282.15793	1228.2
283.16934	5829.3
284.17307	913.4
285.18457	802.2
287.17972	737.8
291.23196	1565.8
291.26877	1659.6
293.13629	1003.3
293.19006	1637.7
293.24725	820.9
295.20615	1080.0
297.18515	999.4
297.22141	1105.5
299.29459	1142.5
303.26712	786.0
305.19058	1171.2
305.24738	1657.3
305.28305	831.1
307.15207	1022.8
307.16986	1212.3
307.20526	1094.6
309.16696	1360.7
309.22205	972.4
311.20038	1847.4
311.23752	982.6
315.23392	851.6
319.20593	1355.2
319.26193	887.1
321.14658	946.3
321.16687	895.9
321.22205	791.6
327.30304	1082.0
329.28369	1528.3
333.20355	1648.8
333.241	1293.4
333.27997	799.6
335.18332	1305.9
335.21927	1521.6
343.29953	824.8
345.31567	2486.5
347.29391	3279.8
347.32993	906.9
349.21631	852.3
349.25174	1157.8
349.2731	754.5
349.30978	954.7
355.2995	1418.4
357.27936	2794.3
359.25818	1254.1
359.29428	1956.3
359.3674	912.6
361.27258	1219.8
361.30991	2785.8
362.31183	934.8
363.14166	1116.9
363.17767	3561.3
363.21396	1264.2
363.32611	2766.7
365.1937	1817.8
369.31293	849.2
371.29486	4894.5
372.29855	1358.4
373.31015	9234.0
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423.16315	6286.6
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424.17044	1257.6
424.20203	3606.0
424.2388	2769.6
424.29459	2108.0
424.32812	3423.7
424.38641	1060.2
END IONS

BEGIN IONS
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HJW
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BEGIN IONS
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DATACOLLECTOR=helenamrusso
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BEGIN IONS
TITLE=GNPS2LIB00000009HJZ
PEPMASS=423.241038
CHARGE=1
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COLLISION_ENERGY=31.0
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DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
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SPECTRUMID=GNPS2LIB00000009HJZ
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HJZ
SCANS=1498
ADDUCT=[M+H]+
EXACTMASS=422.23373842
FORMULA=N/A
SPLASH=splash10-00di-1965700000-54a914336cf0316d4fa5
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HK0
PEPMASS=423.241235
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -12.0693; sirius atomic difference: -9C, -8H, 4N, 3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HK0
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HK0
SCANS=1499
ADDUCT=[M+H]+
EXACTMASS=422.23393534
FORMULA=N/A
SPLASH=splash10-0002-1944500000-cb24b4ae472af2c95b8d
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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INCHI=N/A
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END IONS

BEGIN IONS
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CHARGE=1
MSLEVEL=2
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COLLISION_ENERGY=31.0
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FILENAME=C26_library_final.mzXML
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ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
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SPECTRUMID=GNPS2LIB00000009HK2
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HK2
SCANS=1501
ADDUCT=[M+H]+
EXACTMASS=422.31569622
FORMULA=N/A
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MS2_EXPLAINED_INTENSITY=N/A
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1997.49731	20.0
2004.83435	20.0
END IONS

BEGIN IONS
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PEPMASS=423.324453
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -11.986; buddy atomic difference: 3C, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
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USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HK3
SCANS=1502
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EXACTMASS=422.31715337
FORMULA=N/A
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ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HK4
PEPMASS=423.330865
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -11.9796; sirius atomic difference: -10C, -3H, 1B, 1F, 7N, -1O; buddy atomic difference: -4C, 4H, 2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HK4
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HK4
SCANS=1503
ADDUCT=[M+H]+
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END IONS

BEGIN IONS
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MSLEVEL=2
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COLLISION_ENERGY=33.0
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FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
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USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HK5
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BEGIN IONS
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PEPMASS=423.358562
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HK6
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HK6
SCANS=1505
ADDUCT=[M+H]+
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MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_MODEL=maXis impact
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BEGIN IONS
TITLE=GNPS2LIB00000009HK8
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CHARGE=1
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COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HK9
PEPMASS=423.360238
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -11.9503; sirius atomic difference: -1C, 4H, 2N, -2O; buddy atomic difference: 4C, 4H, -4O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HK9
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HK9
SCANS=1508
ADDUCT=[M+H]+
EXACTMASS=422.35293803
FORMULA=N/A
SPLASH=splash10-05di-0986700000-4694204fff52b02fa03e
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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1933.00049	20.0
1971.20862	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HKA
PEPMASS=423.360415
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -11.9501; sirius atomic difference: -1C, 4H, 2N, -2O; buddy atomic difference: 4C, 4H, -4O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HKA
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HKA
SCANS=1509
ADDUCT=[M+H]+
EXACTMASS=422.35311541
FORMULA=N/A
SPLASH=splash10-00b9-0895700000-2109b342ab12681f5d17
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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1992.39099	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HKB
PEPMASS=423.360601
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -11.9499; sirius atomic difference: -1C, 4H, 2N, -2O; buddy atomic difference: 4C, 4H, -4O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HKB
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HKB
SCANS=1510
ADDUCT=[M+H]+
EXACTMASS=422.35330142
FORMULA=N/A
SPLASH=splash10-004i-0896700000-4e03dfeb65ab8af9956b
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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1985.90149	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HKC
PEPMASS=423.361469
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -11.949; sirius atomic difference: -1C, 4H, 2N, -2O; buddy atomic difference: 4C, 4H, -4O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HKC
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HKC
SCANS=1511
ADDUCT=[M+H]+
EXACTMASS=422.35416945
FORMULA=N/A
SPLASH=splash10-00fr-0776900000-719bb6f20d988820f7d4
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HKD
PEPMASS=423.361673
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -11.9488; sirius atomic difference: 4C, 4H, -4O; buddy atomic difference: 4C, 4H, -4O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HKD
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HKD
SCANS=1512
ADDUCT=[M+H]+
EXACTMASS=422.35437318
FORMULA=N/A
SPLASH=splash10-00di-1982600000-3b077d1ea167af840bdf
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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1901.15552	20.0
1939.46875	20.0
1942.04358	20.0
1969.05884	20.0
1985.68713	20.0
2004.86792	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HKE
PEPMASS=423.362115
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -11.9484; sirius atomic difference: 4C, 4H, -4O; buddy atomic difference: 4C, 4H, -4O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HKE
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HKE
SCANS=1513
ADDUCT=[M+H]+
EXACTMASS=422.35481473
FORMULA=N/A
SPLASH=splash10-00di-0983800000-0ae5637bba8dc9d09c62
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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1965.56274	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HKF
PEPMASS=423.363006
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -11.9475; sirius atomic difference: 4C, 4H, -4O; buddy atomic difference: 4C, 4H, -4O); potential ISF; spectral match to CCMSLIB00005788066, Glochidone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HKF
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HKF
SCANS=1514
ADDUCT=[M+H]+
EXACTMASS=422.35570641939
FORMULA=N/A
SPLASH=splash10-0592-3920000000-3b4e40fcb8b59812c0ea
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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205.15915	4326.8
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216.1832	5321.3
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217.19547	35771.0
217.20595	1391.5
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229.15881	1745.4
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245.08121	8175.5
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323.27393	3932.1
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337.28946	11995.8
338.29282	2142.5
339.30481	8871.7
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351.30597	2123.0
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361.3093	1180.2
367.26331	1518.9
367.3002	1389.3
369.31757	2243.4
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375.29025	6166.6
379.33606	1561.9
383.33255	1430.8
389.3056	1598.4
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406.27368	1832.0
406.35538	3943.0
407.31641	6153.0
407.36618	11192.4
423.32855	5623.2
423.36279	45700.1
423.39172	2655.8
424.28778	986.7
424.32184	1511.8
424.34293	2639.7
424.36667	15911.6
425.28683	20813.5
425.34351	7617.6
425.37854	69925.5
431.86667	1057.6
447.3476	8661.1
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HKG
PEPMASS=423.362906
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -11.9476; sirius atomic difference: -2C, 4H, 4N, -3O; buddy atomic difference: 4C, 4H, -4O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HKG
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HKG
SCANS=1515
ADDUCT=[M+H]+
EXACTMASS=422.35560566
FORMULA=N/A
SPLASH=splash10-00dr-0953400000-5623a16bf7d5a3452c1d
MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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421.27261	48.0
421.3858	77.0
422.19586	11.0
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443.22311	18.0
479.25455	14.0
497.24966	24.0
534.35187	22.0
691.44977	24.0
807.47168	14.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HKH
PEPMASS=424.310489
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -11.0; sirius atomic difference: -2C, -1H, 1N); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HKH
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HKH
SCANS=1516
ADDUCT=[M+H]+
EXACTMASS=423.30318862435
FORMULA=N/A
SPLASH=splash10-0239-4941300000-2ad23b4a927b39df2996
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive HF-X
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HKI
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -10.9686; sirius atomic difference: 3C, 1H, -3O; buddy atomic difference: -1C, 3H, 1N, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
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INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HKI
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HKI
SCANS=1517
ADDUCT=[M+H]+
EXACTMASS=423.33464946289104
FORMULA=N/A
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MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
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443.23526	1190.2
443.24411	2220.8
443.25296	2791.2
443.26181	2524.1
443.27066	1624.5
443.27951	705.1
443.28836	0.0
443.29724	0.0
443.30609	0.0
443.31494	0.0
454.53802	0.0
454.54721	0.0
454.55643	0.0
454.56561	0.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HKJ
PEPMASS=424.342643
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -10.9679; sirius atomic difference: -1C, 3H, 1N, -1O; buddy atomic difference: -1C, 3H, 1N, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HKJ
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HKJ
SCANS=1518
ADDUCT=[M+H]+
EXACTMASS=423.335343051092
FORMULA=N/A
SPLASH=splash10-0002-1229000000-29b2f4212638ba07523f
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
81.07004	2182.8
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107.08513	2010.8
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149.0972	1198.8
149.13269	1368.4
153.09154	1625.8
163.14838	1562.1
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203.14214	1592.5
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207.13768	6003.4
217.16014	1737.3
221.15376	10651.4
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233.22786	1732.6
235.1689	8879.8
263.20157	1739.6
311.27325	2571.6
329.28339	6402.0
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355.51636	1346.5
357.27902	25118.8
361.30939	1463.7
371.29324	5309.5
375.29016	19522.2
393.30096	10269.6
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HKK
PEPMASS=424.363368
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -10.9471; sirius atomic difference: -8C, -1H, 6B, 1N, -1O, 1Si; buddy atomic difference: -3C, 3H, 5N, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HKK
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HKK
SCANS=1519
ADDUCT=[M+H]+
EXACTMASS=423.356067809558
FORMULA=N/A
SPLASH=splash10-000i-9831000000-e4bd35aa0229366bea75
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
81.07017	8250.5
83.08569	8039.9
85.06489	2622.4
85.09615	2549.1
85.10126	51749.9
85.10617	3663.4
87.04417	6051.9
87.08057	4750.4
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89.06785	2616.7
90.06331	2715.6
93.07003	4115.1
95.08552	8354.8
97.10138	11122.6
99.04385	5519.3
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101.06001	2195.1
103.07538	4058.7
105.03313	1959.5
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117.06952	2247.3
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119.0856	3572.3
121.10094	6033.6
123.08037	2482.6
123.11678	4602.3
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128.10655	1662.6
129.09077	2930.9
131.08543	1836.5
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133.08588	61278.0
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149.0233	3366.4
149.13245	2893.6
151.09659	6959.3
153.09117	2091.1
157.10197	2102.5
159.11668	4522.3
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175.13354	2735.8
175.14821	1975.7
177.11223	7415.6
181.12225	3401.1
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191.12761	1929.5
193.04985	8318.0
195.12251	8167.9
196.12587	2872.0
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199.14818	2030.0
199.16916	1840.2
203.10739	1959.9
207.13797	2852.7
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221.15385	3554.7
229.21649	3805.0
233.22668	2075.6
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243.23224	3539.4
253.08644	1922.5
257.24496	2681.9
263.20154	4332.3
273.24323	6631.2
284.29739	2115.9
329.28513	3078.4
347.2948	21919.9
357.2785	12822.6
375.2887	9828.7
393.29907	2235.4
406.31866	2726.8
407.16949	5881.9
407.33633	8640.2
424.39496	3781.1
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HKL
PEPMASS=424.362754
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -10.9477; sirius atomic difference: 5H, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HKL
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HKL
SCANS=1520
ADDUCT=[M+H]+
EXACTMASS=423.355454408025
FORMULA=N/A
SPLASH=splash10-052r-3922100000-b953f4c5835b30e49fff
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
76.2115	1247.4
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99.04387	6652.8
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101.05956	2108.6
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107.04901	1401.3
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108.08858	5494.7
109.06464	10406.6
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111.08032	11464.1
111.11666	11993.9
113.05926	2127.9
113.09573	6453.3
115.07553	2625.0
117.06913	1706.1
117.0907	6751.8
119.08524	23098.9
120.08904	1682.6
121.06474	5005.1
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122.10459	3306.8
123.07987	12174.9
123.11641	30978.9
124.11983	4613.1
125.05888	2245.2
125.09575	13121.5
125.13277	1864.4
127.07518	6032.2
127.11147	8106.2
129.09076	1960.7
131.07057	1929.4
131.08531	7291.8
133.08565	71833.6
133.10062	23931.0
134.10435	1811.6
135.08015	7751.9
135.11626	28081.3
136.12024	2234.1
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137.13196	17075.9
139.0752	5664.1
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141.09045	2956.7
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143.10623	5625.1
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149.02319	22516.5
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179.14241	5121.8
181.10107	2173.0
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183.1012	2167.5
183.11633	2786.4
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187.11153	3156.3
187.14789	10722.7
188.15027	1870.0
189.12672	5861.2
189.1637	10256.1
191.10605	2650.6
191.14294	5596.3
191.17957	11824.2
193.12189	2912.8
193.15872	1981.8
195.12012	2553.2
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199.11111	2028.8
199.1476	8659.7
201.12723	5615.7
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203.14272	8501.6
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207.13719	2609.4
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237.18564	2143.1
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239.17403	2525.8
241.19431	2511.0
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245.15216	5601.2
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247.16899	1987.0
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255.21111	5465.4
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353.31998	2104.4
357.23993	15821.9
357.28079	10538.0
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361.31024	13975.9
364.22876	2380.5
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375.29105	5958.2
378.28406	6612.3
383.25598	10658.2
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389.25916	11804.6
389.30524	56012.4
392.22339	8567.4
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406.27707	78480.6
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407.26093	15519.6
407.33832	30587.8
424.24521	23983.2
424.29254	48761.4
424.40161	2152.8
447.34683	9040.9
448.34772	2309.7
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HKM
PEPMASS=424.364485
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -10.946; sirius atomic difference: 7H, 1N, -4O, 1S; buddy atomic difference: -3C, 3H, 5N, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HKM
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END IONS

BEGIN IONS
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SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
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SPECTRUMID=GNPS2LIB00000009HKN
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HKN
SCANS=1522
ADDUCT=[M+H]+
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MS2_EXPLAINED_INTENSITY=N/A
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END IONS

BEGIN IONS
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INCHIAUX=N/A
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USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HKO
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HKP
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CHARGE=1
MSLEVEL=2
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SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -10.0961); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HKP
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HKP
SCANS=1524
ADDUCT=[M+H]+
EXACTMASS=424.207088197043
FORMULA=N/A
SPLASH=splash10-059j-3922100000-d1ed9cdd7f239b2e2941
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
79.05493	25081.5
81.03388	4069.3
81.07052	99809.7
83.04981	11316.5
83.08614	48983.6
85.02878	4176.8
85.06543	13891.0
85.07645	3183.6
85.10171	13348.6
87.04423	3810.9
87.0918	2302.3
89.06037	19489.2
90.06358	4423.5
91.05038	1753.2
91.05475	18689.3
93.07036	48084.8
95.04972	9855.5
95.08601	118250.1
96.08868	4175.2
97.06535	17829.3
97.10167	40285.3
99.044	6974.9
99.08086	9950.5
101.05975	3740.2
101.07082	4536.5
105.06427	2753.7
105.07024	25504.9
107.04906	6450.7
107.08591	61947.1
109.06544	12093.0
109.07143	3279.1
109.10156	86558.3
110.10427	2887.0
111.04429	10315.0
111.08086	21227.5
111.11714	18966.4
113.05953	7016.4
113.09599	5538.2
115.03884	2337.2
115.07533	5700.3
115.09679	1994.2
117.06974	6927.4
119.08585	37674.4
121.0645	8836.7
121.10143	76455.9
123.04383	2470.9
123.0808	19722.1
123.10875	3992.8
123.11702	52536.0
125.05936	7228.7
125.09627	18986.1
125.13218	5333.3
127.07487	5629.7
127.11149	8451.1
127.14748	1916.2
129.06987	4983.5
129.09044	5060.7
131.08554	15343.0
133.06456	3688.1
133.08621	13964.4
133.10124	35895.5
134.0887	4822.2
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135.11694	62256.0
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137.05898	5375.0
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137.13239	26772.6
139.07498	7742.6
139.11177	13398.8
141.09062	7060.8
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143.06975	6891.8
143.08472	6357.4
143.10667	3181.7
145.10135	21629.9
147.0799	5683.2
147.1169	34470.4
148.11978	2415.7
149.02348	4394.2
149.05858	2680.1
149.09656	11999.3
149.13269	43001.8
150.0271	2741.0
151.07445	6086.0
151.11098	9408.3
151.14809	15458.7
153.05325	3250.8
153.0905	12659.7
153.12741	11575.9
155.08456	5391.7
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155.14249	4551.6
157.10143	11071.0
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159.08055	3649.3
159.11685	20714.0
161.09558	8072.7
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163.11198	11683.9
163.14812	24101.6
165.09	8506.0
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165.16315	8204.8
167.10571	8827.8
167.14201	6625.9
169.10025	4752.8
169.12228	2416.8
169.15771	2442.4
171.07852	2817.2
171.11668	13601.9
173.09537	8998.6
173.12109	1735.5
173.13254	18329.9
174.92818	2760.8
175.1111	6978.6
175.14786	19151.1
177.08958	2777.8
177.11282	2413.1
177.12671	7656.8
177.16376	15963.8
177.71907	1911.9
179.10576	6373.0
179.14285	10026.5
179.17874	5965.0
181.08563	3361.3
181.12119	4891.3
181.15788	4874.9
183.11673	4495.9
183.13666	3739.1
185.09596	2157.2
185.13223	11902.5
185.15204	2145.8
187.11079	5487.1
187.14784	11139.0
189.12648	8393.5
189.16347	10082.8
191.10603	3814.3
191.14211	4402.8
191.17966	12941.2
193.12224	4574.7
193.15768	6740.6
193.19434	4519.0
195.11885	2570.0
195.13736	5972.0
195.17343	2671.8
197.13197	6086.9
198.0988	2233.6
199.11118	3344.9
199.14816	9517.6
201.12596	4116.6
201.16261	7972.9
203.14311	3751.0
203.1788	9352.1
205.12114	4777.4
205.15865	4217.9
205.19386	6614.4
207.13683	5741.9
207.17354	5931.5
209.13168	5588.6
209.15291	5624.5
211.11176	3011.9
211.1469	6152.6
213.1275	3473.4
213.16345	7474.1
215.1416	5902.6
215.17897	6450.0
217.1221	3750.2
217.15857	2819.9
217.19363	5313.2
219.17336	7916.4
219.21056	4152.4
221.15317	6165.9
221.18864	7769.0
223.1483	3888.2
223.16859	4730.4
225.1638	2766.7
227.14259	5087.8
227.17926	2512.7
229.15785	3750.3
229.1946	5144.8
231.13799	3079.9
231.20901	3899.7
233.15248	4880.2
233.18907	6320.5
233.22548	2906.3
235.16797	4206.8
235.20425	4383.5
237.18468	3914.4
239.1461	6803.6
239.19901	2449.3
240.15121	5391.6
241.15791	2554.8
241.19485	2608.8
243.13626	2862.0
243.17267	3763.3
245.15121	2495.5
245.18956	3137.6
245.2244	3355.4
247.16914	3122.9
247.20399	4421.8
247.24077	4734.2
249.18382	4832.3
249.21999	3618.5
257.18814	2767.6
263.20023	2620.7
263.23578	4236.0
265.1575	3381.5
265.21548	4163.1
267.20816	2529.6
271.24045	2869.5
273.21927	2103.4
277.21561	3554.0
277.25104	6249.4
279.17462	2631.1
279.23151	3259.2
281.13351	7610.9
287.27121	3966.9
289.24945	2314.5
291.2309	2947.0
291.26471	4292.2
293.24606	2930.9
293.27863	2287.3
297.21362	2077.4
297.25473	2972.3
301.10312	4070.0
301.25049	3006.4
305.24747	4005.4
305.2822	9039.6
307.26065	4691.0
313.13721	2226.3
313.17554	2490.5
315.2327	2865.8
315.26697	4301.7
317.24612	4310.8
319.26135	5134.1
319.297	2859.2
325.28616	3463.4
329.28098	5298.9
333.27826	11299.1
343.22562	3052.6
343.29813	13415.6
347.29398	9806.7
353.28159	5357.6
357.27905	3242.1
361.30954	49636.2
361.34628	5011.3
363.32443	3649.4
365.194	24617.8
365.30219	7424.0
371.29117	30610.1
371.3313	10816.2
372.2934	3096.1
375.2865	5989.4
379.31729	3334.7
389.26566	7994.2
389.30133	109607.4
389.34088	56632.4
407.25012	4953.7
407.30518	13256.8
407.34912	9542.9
408.33615	6378.9
424.99197	11435.4
425.2132	90578.9
425.26541	26561.2
425.30518	11997.2
447.34219	5552.8
449.34424	2282.3
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HKQ
PEPMASS=425.27301
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=10.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -10.0375; sirius atomic difference: -4C, -6H, 2N, 1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HKQ
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HKQ
SCANS=1525
ADDUCT=[M+H]+
EXACTMASS=424.2657102539061
FORMULA=N/A
SPLASH=splash10-0udi-1219660000-68f51f27823f1065e1e9
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
63.66842	1044.0
63.6689	1890.6
63.66938	2239.9
63.66987	1876.2
63.67035	1054.2
72.07868	1052.9
72.07926	1835.4
72.07984	2169.9
72.08042	1844.2
72.081	1073.0
75.02099	1406.1
75.02161	2469.0
75.02222	2933.0
75.02283	2418.6
75.02345	1347.0
75.02469	1356.9
75.02531	2825.1
75.02592	3964.4
75.02654	3816.2
75.02715	2485.4
75.02777	915.5
79.80876	950.8
79.80943	1997.2
79.81011	2491.4
79.81079	2048.3
79.81146	1049.0
80.94681	1556.2
80.9475	2535.8
80.94819	2723.8
80.94888	2017.9
80.94958	969.0
83.21715	1175.8
83.21786	2095.4
83.21859	2550.2
83.21931	2232.0
83.22002	1321.6
88.02342	931.9
88.02421	1943.6
88.02499	2566.7
88.02577	2309.6
88.02656	1349.3
89.42324	1562.7
89.42404	2221.4
89.42484	2396.1
89.42564	1953.2
89.42645	1118.9
89.70145	1032.3
89.70226	2054.0
89.70306	2690.5
89.70387	2527.3
89.70467	1667.3
92.68364	1130.1
92.68449	1947.2
92.68533	2298.6
92.68618	1938.7
92.68703	1095.4
93.03422	449.4
93.03507	2000.8
93.03592	4076.8
93.03677	5292.9
93.03762	4719.3
93.03848	2850.0
93.03933	1069.9
107.2608	1302.2
107.26186	2366.2
107.26291	2775.0
107.26396	2229.1
107.26502	1165.5
113.13049	2027.3
113.13164	3007.2
113.13277	3213.0
113.13392	2496.2
113.13506	1335.8
117.06881	1559.4
117.07001	6898.4
117.07121	17468.7
117.07242	29027.1
117.07362	33933.6
117.07482	24133.4
117.07602	13047.9
117.07722	3741.8
117.07842	600.8
118.07117	1456.3
118.0724	2488.1
118.07361	2983.0
118.07483	2754.7
118.07604	1987.1
134.11452	1638.4
134.11598	3104.9
134.11746	4192.4
134.11893	4180.8
134.12041	3036.6
134.12187	1460.2
147.0407	1971.4
147.04239	3511.1
147.04408	4483.1
147.04578	4191.6
147.04747	2787.9
147.04915	1201.9
175.13214	1854.6
175.13434	2845.1
175.13654	3002.1
175.13873	2278.0
175.14095	1198.5
187.14113	1427.0
187.14355	2775.1
187.146	3381.4
187.14842	2827.6
187.15085	1583.9
191.1754	1797.3
191.1779	3369.9
191.1804	4032.3
191.18292	3241.7
191.18542	1636.1
206.41653	1628.1
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206.42216	2955.9
206.42497	2738.8
206.4278	1854.5
251.03032	657.3
251.03409	1700.1
251.03786	3336.6
251.04164	6352.2
251.04541	4510.7
251.04918	3259.3
251.05295	1680.3
251.05673	580.7
252.03682	2010.1
252.0406	3310.3
252.0444	3623.6
252.0482	2704.6
252.052	1241.9
282.63339	1083.4
282.63791	2581.1
282.64243	6039.9
282.64694	9624.9
282.65143	9436.1
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282.66046	2823.4
282.66495	685.9
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283.64566	3896.4
283.65018	4713.8
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286.20938	1506.2
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286.22314	8171.3
286.22775	5177.5
286.23233	2242.3
286.23694	956.2
304.21066	370.4
304.2157	3525.9
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304.22577	21971.8
304.2308	28579.5
304.23584	21736.3
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304.25095	840.2
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305.22546	2592.1
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305.2356	3750.6
305.24063	2662.8
305.2457	1248.8
328.24475	318.1
328.2504	2860.1
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328.26169	15882.8
328.26733	19909.2
328.27295	14912.0
328.27859	8367.2
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328.28989	751.2
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343.11618	2869.5
343.12222	6728.1
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343.13428	11565.1
343.14032	7744.8
343.14633	3976.7
343.15237	1203.1
346.24857	1041.0
346.25467	1986.6
346.26077	6460.7
346.26691	17892.3
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346.28522	27335.3
346.29135	15077.2
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347.27707	6754.9
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381.05984	2922.5
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385.19376	10232.4
385.20093	3956.5
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386.16946	1150.5
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386.19104	3299.2
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404.16589	830.6
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404.19672	13408.5
404.20444	10186.8
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404.21985	1709.2
404.22754	397.3
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425.20673	10894.0
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425.24829	1155.2
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425.285	26687.5
425.2933	38191.4
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425.38092	3661.2
425.38922	3925.2
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425.40588	1080.6
426.1853	1121.7
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426.202	12742.9
426.21033	18695.4
426.21869	16937.0
426.22702	10532.1
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426.24371	1104.6
426.26291	440.9
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426.2796	6961.8
426.28796	12450.3
426.2963	16956.1
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426.31299	9040.7
426.32135	4128.8
426.32968	875.2
427.09201	1402.8
427.1004	3030.8
427.10876	4394.7
427.11713	4630.3
427.12552	3657.6
427.13388	2192.3
504.19788	1013.9
504.20862	1918.4
504.21933	3855.2
504.23007	12072.9
504.24081	37960.7
504.25156	70102.9
504.2623	99858.1
504.27304	87231.3
504.28378	52730.9
504.29453	20682.5
504.30527	4089.6
504.31601	547.9
505.2207	1071.7
505.23148	2887.4
505.24225	8812.1
505.25302	17695.1
505.26379	26945.0
505.27457	26251.5
505.28534	16454.4
505.29611	7285.2
505.30688	1209.8
506.24265	1587.7
506.25345	2861.9
506.26425	3545.2
506.27505	3146.7
506.28586	1921.7
522.23413	662.9
522.24542	1873.6
522.25677	4437.1
522.26807	7132.2
522.27942	7252.2
522.29071	3389.9
522.30206	1683.3
522.31335	531.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HKR
PEPMASS=425.287899
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -10.0226; sirius atomic difference: -6C, -6H, 6N, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HKR
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HKR
SCANS=1526
ADDUCT=[M+H]+
EXACTMASS=424.28059919
FORMULA=N/A
SPLASH=splash10-004i-0666900000-f71e039beae467858b28
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HKS
PEPMASS=425.3032
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -10.0073; sirius atomic difference: -6C, -4H, 7N, -2O; buddy atomic difference: 2C, -2H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HKS
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HKS
SCANS=1527
ADDUCT=[M+H]+
EXACTMASS=424.29590026
FORMULA=N/A
SPLASH=splash10-000j-1962300000-deb16391ed899ecf9deb
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HKT
PEPMASS=425.32486
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -9.9856; sirius atomic difference: -3C, -1H, 1F, 4N, -3O; buddy atomic difference: -1C, 2H); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HKT
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HKT
SCANS=1528
ADDUCT=[M+H]+
EXACTMASS=424.317559619141
FORMULA=N/A
SPLASH=splash10-057j-6934200000-bb2239ea7243c7a7d0e6
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=Bruker Daltonics maXis series
IONIZATION=ESI
CHROMATOGRAPHY=LC
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425.37167	92.0
427.35471	168.0
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1255.06079	43.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HKU
PEPMASS=425.325227
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -9.9853; buddy atomic difference: -1C, 2H); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HKU
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HKU
SCANS=1529
ADDUCT=[M+H]+
EXACTMASS=424.317927
FORMULA=N/A
SPLASH=splash10-0a4i-1973100000-7dab251dbcd3b2d65625
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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145.1109	264.0
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277.21057	228.0
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282.05371	204.0
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317.29306	216.0
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356.32632	152.0
357.17484	152.0
357.26126	148.0
363.2868	144.0
367.22263	216.0
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372.30261	248.0
375.30316	192.0
376.72269	124.0
381.30081	140.0
381.34351	136.0
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390.30042	132.0
392.26648	236.0
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397.31808	156.0
423.28708	240.0
424.2803	140.0
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427.23349	184.0
427.29926	260.0
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428.27365	172.0
428.33536	160.0
429.21622	148.0
429.28622	108.0
440.09479	92.0
440.9292	100.0
443.31165	160.0
1630.88196	288.0
1750.47461	276.0
1808.08582	228.0
1908.82812	248.0
1974.31714	136.0
1976.02222	272.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HKV
PEPMASS=425.325378
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -9.9851; sirius atomic difference: -1C, 2H; buddy atomic difference: -1C, 2H); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HKV
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HKV
SCANS=1530
ADDUCT=[M+H]+
EXACTMASS=424.318078417969
FORMULA=N/A
SPLASH=splash10-05i9-1923200000-73ec48eebcd610af8fe2
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
55.52246	213.7
57.06945	273.2
69.06943	1773.9
71.08515	359.4
79.87807	201.1
81.06936	894.7
83.04876	233.6
83.08508	2025.4
84.02776	221.0
85.06414	661.8
85.1007	273.9
88.7654	256.8
93.06906	735.7
95.08514	2755.5
97.06418	1133.4
97.1006	1511.8
99.07943	691.5
99.38754	215.3
101.58934	240.4
104.21154	205.3
107.085	1626.0
109.06441	1586.8
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111.04274	791.7
111.07991	1276.4
111.09027	249.0
111.11642	1352.0
113.05945	1189.0
113.09519	357.5
114.09012	424.2
115.07397	662.8
118.0403	219.0
119.08492	1028.0
119.20306	230.9
121.06373	286.3
121.10078	2446.8
123.04118	452.8
123.08002	1873.0
123.11649	4015.7
125.05828	431.5
125.09576	1319.9
125.1313	733.6
127.07512	1108.7
127.11055	570.2
129.05334	385.5
129.08983	593.2
131.08484	262.8
133.10095	1220.7
135.07925	762.0
135.11656	2540.7
137.05846	369.8
137.0957	2857.8
137.13184	2801.2
139.07394	829.7
139.11121	952.6
141.08983	751.7
143.06917	551.7
143.10681	979.7
145.10025	424.0
147.07903	565.1
147.11601	1156.6
149.09598	931.9
149.13229	2129.9
151.07414	644.1
151.11143	1282.6
151.14789	3253.6
153.09074	1148.1
153.12584	704.9
155.06851	426.9
155.1062	2739.1
157.1212	438.1
159.07921	224.5
159.11522	873.9
161.09454	552.6
161.13156	1573.8
163.07312	468.2
163.1107	779.2
163.14801	1694.0
165.0905	1021.3
165.1274	1279.1
165.16295	636.5
167.06871	230.6
167.10553	739.1
167.1414	809.0
169.08415	707.5
169.12042	655.4
171.10033	831.9
171.11552	366.6
173.09473	405.6
173.13144	972.9
175.11005	490.3
175.14806	1017.7
177.0896	363.7
177.12671	1265.5
177.16336	1463.9
179.10658	1185.0
179.14229	1670.4
179.17822	254.9
181.08446	456.8
181.1208	486.9
181.15742	378.5
183.06194	368.2
183.10129	280.8
183.11539	322.0
185.15321	337.6
185.16884	213.4
187.11014	496.1
187.14688	706.4
189.12582	759.8
189.16336	1158.5
191.10397	363.8
191.14069	623.1
191.17865	1075.5
193.12082	555.0
193.15785	1184.2
195.09955	706.6
195.13618	862.1
195.17294	515.9
197.11591	471.9
199.11063	435.9
201.12527	616.2
201.16238	388.9
203.02002	285.2
203.10565	525.1
203.14211	403.2
203.17906	884.5
205.12151	444.7
205.15736	524.9
205.19382	543.3
206.48441	278.3
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207.13551	705.6
207.17278	519.4
209.11475	396.4
209.15199	584.9
210.18457	274.3
211.1097	393.3
211.13045	629.9
213.12692	352.1
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215.10501	325.7
215.14056	416.6
217.11949	469.9
217.15741	497.0
217.19295	630.0
219.13693	510.4
219.17316	788.9
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221.11496	491.7
221.15045	456.7
221.18796	857.0
223.16682	708.4
227.05592	697.9
229.12038	381.1
231.05089	450.9
233.15283	451.4
233.18965	242.8
233.22617	451.5
235.13002	410.8
235.16724	824.7
235.20482	933.3
237.14705	311.0
237.18414	1008.7
241.11926	406.6
243.20815	442.6
245.06573	444.9
245.15175	269.9
247.16801	462.1
247.20479	269.8
249.18443	258.4
249.21921	348.6
251.19884	689.6
251.23503	265.2
259.10959	253.7
259.1676	271.1
261.21997	703.8
263.23639	409.2
265.21426	411.4
275.19913	253.1
279.19324	275.4
289.25012	278.4
293.20682	267.8
295.22772	247.4
303.26636	225.7
305.24539	522.5
307.22635	368.9
315.2308	281.9
319.26218	349.7
319.29904	1406.3
321.24225	263.6
329.24637	441.7
329.28189	331.3
333.24045	470.9
333.27692	379.3
335.25192	250.9
336.07135	282.7
337.31039	520.1
343.26328	437.0
343.29849	1562.4
347.25623	710.4
347.29431	868.8
349.27435	250.4
351.24875	238.7
353.28452	462.7
357.2402	400.3
357.27667	495.3
361.272	722.5
361.30899	4272.4
363.32465	561.5
365.26544	372.5
365.30307	662.8
371.25375	309.4
371.29254	3531.7
375.2518	553.5
375.28934	554.9
379.32016	1722.1
387.24969	452.6
389.22757	1200.8
389.26532	1811.9
389.30453	4598.3
393.25842	263.3
397.26895	345.7
407.31342	609.6
424.12677	502.9
424.27417	3395.2
424.39148	2380.6
425.04358	1383.8
425.1156	908.3
425.22385	5058.6
425.27866	3562.3
425.35211	798.8
425.39883	584.8
426.04477	952.9
426.13861	1272.3
426.23325	249.8
426.31268	417.3
426.40747	726.8
427.05804	993.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HKW
PEPMASS=425.325528
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=44.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -9.985; buddy atomic difference: -1C, 2H); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HKW
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HKW
SCANS=1531
ADDUCT=[M+H]+
EXACTMASS=424.31822838
FORMULA=N/A
SPLASH=splash10-0a59-3921100000-a2901d3c7eaeea1fa085
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
79.05598	265.0
80.05754	73.0
81.03351	48.0
81.06959	398.0
83.08472	191.0
84.34474	22.0
86.07069	16.0
91.05387	75.0
93.06922	251.0
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97.1014	40.0
102.03566	14.0
102.0987	37.0
103.0397	64.0
105.07388	71.0
106.07216	21.0
107.08565	321.0
108.08727	47.0
109.10074	402.0
110.10182	50.0
111.0478	28.0
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111.11993	35.0
113.05177	35.0
113.13297	37.0
119.08595	115.0
121.05963	37.0
121.10085	463.0
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123.05289	25.0
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134.09921	33.0
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136.12204	40.0
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143.07072	78.0
145.1021	30.0
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146.0811	21.0
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150.1348	53.0
150.60384	35.0
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153.0573	40.0
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161.1306	200.0
162.09921	28.0
163.15352	120.0
165.09087	80.0
165.16182	11.0
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171.17534	44.0
172.12924	24.0
174.47443	16.0
175.14288	70.0
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176.15028	21.0
177.16113	127.0
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220.21194	35.0
223.19775	29.0
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233.22215	36.0
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245.18933	34.0
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247.23299	43.0
250.18839	29.0
255.12654	86.0
259.24438	30.0
261.25153	32.0
268.1655	26.0
275.24139	26.0
287.27359	399.0
288.27615	82.0
293.17505	34.0
301.21118	31.0
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305.28629	286.0
306.28522	46.0
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311.19061	43.0
314.2244	16.0
317.31442	26.0
323.29901	45.0
324.30634	39.0
327.30795	35.0
329.28409	27.0
346.3038	29.0
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364.18503	32.0
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395.21365	26.0
405.3154	34.0
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423.32001	28.0
423.36163	26.0
423.41306	28.0
424.34116	15.0
424.38373	47.0
425.31174	28.0
427.33865	31.0
427.37653	49.0
427.77731	40.0
428.30557	14.0
428.3667	28.0
431.09677	21.0
589.42334	38.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HKX
PEPMASS=425.325565
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -9.9849; sirius atomic difference: -3C, 3N, -1O; buddy atomic difference: -1C, 2H); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HKX
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HKX
SCANS=1532
ADDUCT=[M+H]+
EXACTMASS=424.31826463
FORMULA=N/A
SPLASH=splash10-01dj-1932200000-3ea5e95b7d95a7260417
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
62.30437	256.0
95.08556	208.0
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101.09762	188.0
103.03764	148.0
107.08843	260.0
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121.09765	184.0
123.11634	280.0
124.09097	220.0
128.06168	156.0
128.96535	264.0
129.52354	256.0
133.1021	236.0
134.98933	224.0
135.07712	136.0
141.09651	240.0
149.12735	168.0
150.14136	252.0
152.98753	256.0
162.11133	224.0
165.12672	288.0
165.17044	312.0
169.10756	180.0
173.13289	160.0
175.15196	496.0
179.14461	272.0
183.13426	276.0
187.0965	132.0
189.04842	248.0
199.04688	200.0
199.11954	296.0
207.07436	224.0
211.1476	272.0
225.19255	200.0
237.1819	180.0
240.11459	124.0
246.92664	128.0
251.23727	240.0
253.13451	144.0
261.08063	156.0
263.1597	252.0
279.19156	236.0
292.03757	220.0
294.58069	172.0
312.14676	144.0
324.16275	232.0
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347.29553	188.0
348.66757	104.0
367.224	164.0
369.2251	108.0
371.15207	472.0
376.30615	116.0
401.16739	236.0
403.14069	196.0
403.20453	176.0
406.15976	196.0
407.23013	224.0
419.18527	316.0
427.19226	148.0
429.17209	148.0
439.97113	140.0
1682.64929	252.0
1927.13574	216.0
1971.00708	180.0
1984.20544	220.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HKY
PEPMASS=425.325956
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -9.9845; sirius atomic difference: -1C, 2H; buddy atomic difference: -1C, 2H); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HKY
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HKY
SCANS=1533
ADDUCT=[M+H]+
EXACTMASS=424.318655626621
FORMULA=N/A
SPLASH=splash10-05gj-2911000000-03a25ab22da78ef8d826
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
79.05481	6550.2
81.07048	48535.5
83.04988	4408.4
83.08614	41914.0
85.06542	11049.2
85.10171	5632.0
89.06033	5384.9
91.05482	4118.2
93.07036	22627.3
95.04969	6640.8
95.08604	95862.9
96.08949	3515.5
97.06528	12162.5
97.10165	29142.6
99.04433	4220.5
99.08096	10144.4
101.06023	3844.6
105.07024	13624.8
107.05007	2001.5
107.08592	52621.2
108.08926	2753.1
109.06516	18919.0
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425.32141	3137.6
447.3504	4345.3
END IONS

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BEGIN IONS
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MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
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ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
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SPECTRUMID=GNPS2LIB00000009HL0
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HL0
SCANS=1535
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FORMULA=N/A
SPLASH=splash10-052e-2943200000-aba6debdcbb62100d1d9
MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_MODEL=maXis impact
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FILENAME=C26_library_final.mzXML
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
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SPECTRUMID=GNPS2LIB00000009HL1
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HL1
SCANS=1536
ADDUCT=[M+H]+
EXACTMASS=424.33271466
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MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_MODEL=maXis impact
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1991.35645	20.0
1998.3269	20.0
2000.61169	20.0
2005.16711	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HL2
PEPMASS=425.342074
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -9.9684; sirius atomic difference: 3C, 2H, -3O; buddy atomic difference: 3C, 2H, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HL2
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HL2
SCANS=1537
ADDUCT=[M+H]+
EXACTMASS=424.33477449
FORMULA=N/A
SPLASH=splash10-056r-0952600000-731378ff406953772a69
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
83.08247	27.0
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423.2887	22.0
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425.34012	203.0
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426.26907	21.0
426.31842	45.0
426.37274	46.0
427.14728	127.0
427.25031	21.0
427.30197	52.0
427.34528	40.0
427.70547	30.0
428.3378	24.0
442.45447	18.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HL3
PEPMASS=425.362557
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=38.3333
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -9.9479; sirius atomic difference: 6H, -1O; buddy atomic difference: 6H, -1O); potential ISF; spectral match to CCMSLIB00010124359, Dipterocarpol CollisionEnergy:205060 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HL3
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HL3
SCANS=1538
ADDUCT=[M+H]+
EXACTMASS=424.355256525222
FORMULA=N/A
SPLASH=splash10-05us-9602000000-73342fb620b8fec3368b
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
55.05457	25590.1
57.03369	7782.3
57.06781	2642.3
57.07018	44754.5
58.40733	1875.8
59.04926	2773.3
67.05437	44017.6
69.06628	3579.6
69.06998	46638.8
71.0491	9641.4
71.08562	54171.0
79.05423	15231.2
81.0699	103046.8
83.049	4732.9
83.08548	40713.3
85.06493	18555.5
85.10121	24323.7
91.05421	12134.3
93.07013	28460.9
95.04916	2651.6
95.08563	87443.2
97.06493	10207.4
97.10137	24796.8
99.08049	8856.5
105.07014	11850.7
105.67785	2160.2
107.08546	24367.7
109.06479	11976.5
109.10123	55111.2
111.04382	2472.8
111.08035	8657.0
111.11692	13553.4
113.0962	4011.9
119.08541	12257.9
121.10108	31764.5
123.0803	4343.1
123.11682	32515.8
125.09639	5236.0
125.13201	3130.9
127.07517	7275.0
127.1119	2660.0
131.0856	3849.1
133.10107	15781.7
135.07993	2114.1
135.11685	25874.9
137.09625	4067.9
137.13255	12553.5
139.11183	5144.9
145.10133	4913.2
147.11667	9612.4
149.13303	15095.8
151.1111	5244.1
151.14845	6743.8
155.07051	25565.6
159.11705	2966.5
161.13222	8990.3
163.14824	9418.8
165.1279	3691.1
165.16397	3574.9
167.14232	2642.4
175.14854	7779.4
177.16382	7037.6
179.14316	4461.1
181.15851	3147.9
189.16328	4541.1
191.17941	3265.6
203.17896	2468.1
213.05095	2904.2
221.19153	2562.3
277.25281	2631.7
309.27988	7950.5
323.29471	2493.8
329.28494	3479.0
329.32065	7245.2
333.27707	2955.2
337.31329	2541.2
347.2944	3407.3
347.33054	11626.7
351.3259	3606.2
352.84985	2413.9
357.31497	13403.9
361.31046	5901.0
365.19431	5102.3
365.34195	4292.1
375.28778	3430.9
375.32703	30095.6
379.35699	3582.6
389.34201	25457.2
393.33627	12616.4
407.35208	23062.1
425.21536	11540.9
425.28448	12357.8
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HL4
PEPMASS=425.372437
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -9.9381; sirius atomic difference: 4C, 6H, -4O; buddy atomic difference: -1C, 6H, 2N, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HL4
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HL4
SCANS=1539
ADDUCT=[M+H]+
EXACTMASS=424.365136523438
FORMULA=N/A
SPLASH=splash10-056r-1941300000-fa55a3073edbedc317e1
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=Bruker Daltonics maXis series
IONIZATION=ESI
CHROMATOGRAPHY=LC
95.08513	2438.0
95.87634	46.0
96.08865	352.0
96.99255	376.0
97.0663	212.0
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98.06715	100.0
98.98337	78.0
99.07928	94.0
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99.11649	88.0
100.07594	94.0
100.12057	66.0
103.0742	2142.0
103.78117	68.0
104.07913	108.0
105.07005	768.0
105.13994	34.0
106.06974	94.0
107.08508	1068.0
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109.06261	84.0
109.10073	1220.0
109.53596	50.0
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110.47901	46.0
111.11726	66.0
113.13443	78.0
114.0916	244.0
116.06766	76.0
117.07321	114.0
119.08457	786.0
120.82055	62.0
121.086	92.0
121.10078	1532.0
122.06778	92.0
122.10392	458.0
123.03713	40.0
123.07979	182.0
123.11639	562.0
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124.99853	350.0
125.09551	118.0
125.13181	150.0
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128.06372	154.0
129.06839	154.0
131.02013	80.0
131.08537	550.0
132.08812	122.0
133.10002	540.0
133.81053	38.0
134.10629	68.0
135.07831	72.0
135.11726	510.0
135.62061	36.0
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137.09233	100.0
137.13251	678.0
139.112	138.0
139.14751	108.0
141.1629	206.0
143.08571	78.0
144.09244	72.0
145.10069	326.0
147.07753	112.0
147.10219	444.0
147.1165	364.0
148.10356	104.0
149.13295	240.0
149.22784	34.0
150.09773	58.0
151.0464	74.0
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151.14366	82.0
152.33762	36.0
154.07635	92.0
155.08173	94.0
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157.10063	132.0
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159.11783	588.0
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161.12964	548.0
162.1373	112.0
163.01489	50.0
163.13315	76.0
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165.02617	32.0
165.10895	100.0
165.12468	78.0
167.06737	108.0
169.09703	72.0
171.11458	208.0
173.09781	98.0
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175.14888	342.0
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177.09161	86.0
177.11267	100.0
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177.87816	40.0
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179.28192	32.0
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181.12273	46.0
182.10962	70.0
183.1185	88.0
184.07356	926.0
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186.13808	150.0
187.14667	178.0
188.22227	40.0
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190.16696	108.0
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197.13214	78.0
197.22366	88.0
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HL5
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FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -9.9359; sirius atomic difference: -1C, 6H, 2N, -2O; buddy atomic difference: -1C, 6H, 2N, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
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INCHIAUX=N/A
PUBMED=N/A
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USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HL5
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496.02325	37.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HL6
PEPMASS=425.375703
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -9.9348; sirius atomic difference: -1C, 6H, 2N, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HL6
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HL6
SCANS=1541
ADDUCT=[M+H]+
EXACTMASS=424.36840342
FORMULA=N/A
SPLASH=splash10-00fs-1974600000-3eefe7e9ffe376fde65a
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HL7
PEPMASS=425.375912
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
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ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -9.9346; sirius atomic difference: -1C, 6H, 2N, -2O; buddy atomic difference: 4C, 6H, -4O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
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INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
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INSTRUMENT_MODEL=maXis impact
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HL8
PEPMASS=425.376042
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -9.9345; sirius atomic difference: 4C, 6H, -4O; buddy atomic difference: 4C, 6H, -4O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HL8
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HL8
SCANS=1543
ADDUCT=[M+H]+
EXACTMASS=424.36874186
FORMULA=N/A
SPLASH=splash10-056r-0893500000-f62a58b958438cbc20a1
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
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MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=31.0
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FILENAME=C26_library_final.mzXML
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
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SPECTRUMID=GNPS2LIB00000009HL9
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SCANS=1544
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HLA
PEPMASS=425.376328
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -9.9342; sirius atomic difference: -1C, 6H, 2N, -2O; buddy atomic difference: 4C, 6H, -4O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HLA
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HLA
SCANS=1545
ADDUCT=[M+H]+
EXACTMASS=424.36902779
FORMULA=N/A
SPLASH=splash10-00b9-0785900000-c2a916b9edf0abf8a5da
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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1965.25354	20.0
2002.01575	84.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HLB
PEPMASS=425.376328
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -9.9342; sirius atomic difference: 4C, 6H, -4O; buddy atomic difference: 4C, 6H, -4O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HLB
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HLB
SCANS=1546
ADDUCT=[M+H]+
EXACTMASS=424.36902757
FORMULA=N/A
SPLASH=splash10-004i-1796800000-8f196ff4491a755ff52a
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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1903.00903	20.0
1936.60583	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HLC
PEPMASS=425.37656
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -9.9339; sirius atomic difference: -1C, 6H, 2N, -2O; buddy atomic difference: 4C, 6H, -4O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HLC
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HLC
SCANS=1547
ADDUCT=[M+H]+
EXACTMASS=424.36926027
FORMULA=N/A
SPLASH=splash10-00b9-0885900000-41ada27f8aee8dc3e619
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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1971.96118	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HLD
PEPMASS=425.376688
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -9.9338; sirius atomic difference: -1C, 6H, 2N, -2O; buddy atomic difference: 4C, 6H, -4O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HLD
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HLD
SCANS=1548
ADDUCT=[M+H]+
EXACTMASS=424.36938806
FORMULA=N/A
SPLASH=splash10-004i-1875900000-12922898c3da277be8ac
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
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PEPMASS=425.376824
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -9.9337; sirius atomic difference: -1C, 6H, 2N, -2O; buddy atomic difference: 4C, 6H, -4O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HLE
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HLE
SCANS=1549
ADDUCT=[M+H]+
EXACTMASS=424.36952424
FORMULA=N/A
SPLASH=splash10-05i0-0794600000-9052c8b49927168a803d
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
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PEPMASS=425.376928
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=31.0
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FILENAME=C26_library_final.mzXML
SEQ=*..*
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ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -9.9336; sirius atomic difference: -1C, 6H, 2N, -2O; buddy atomic difference: 4C, 6H, -4O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HLF
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HLF
SCANS=1550
ADDUCT=[M+H]+
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MS2_EXPLAINED_INTENSITY=N/A
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HLG
PEPMASS=425.377023
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -9.9335; sirius atomic difference: 4C, 6H, -4O; buddy atomic difference: 4C, 6H, -4O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HLG
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HLG
SCANS=1551
ADDUCT=[M+H]+
EXACTMASS=424.36972342
FORMULA=N/A
SPLASH=splash10-056r-1893500000-cf1d98879e834080d1b2
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HLH
PEPMASS=425.377136
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -9.9334; buddy atomic difference: 4C, 6H, -4O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HLH
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HLH
SCANS=1552
ADDUCT=[M+H]+
EXACTMASS=424.36983623
FORMULA=N/A
SPLASH=splash10-057j-3940200000-a560b5d84b0c89728dab
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
55.05758	28.0
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427.17343	26.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HLI
PEPMASS=425.377247
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -9.9333; sirius atomic difference: 4C, 6H, -4O; buddy atomic difference: 4C, 6H, -4O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HLI
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HLI
SCANS=1553
ADDUCT=[M+H]+
EXACTMASS=424.36994665
FORMULA=N/A
SPLASH=splash10-004i-0894800000-54df8c8d200c6e288512
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HLJ
PEPMASS=425.377372
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -9.9331; buddy atomic difference: 4C, 6H, -4O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HLJ
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HLJ
SCANS=1554
ADDUCT=[M+H]+
EXACTMASS=424.37007236
FORMULA=N/A
SPLASH=splash10-004i-0773900000-cd9f94ba88200cd784e8
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
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MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=31.0
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FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HLK
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HLK
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HLL
PEPMASS=425.377362
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -9.9331; sirius atomic difference: 4C, 6H, -4O; buddy atomic difference: 4C, 6H, -4O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HLL
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HLL
SCANS=1556
ADDUCT=[M+H]+
EXACTMASS=424.37006161
FORMULA=N/A
SPLASH=splash10-00b9-0792600000-3295cc5f4d7f3cf6abc9
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
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1981.4707	324.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HLM
PEPMASS=425.3774
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -9.9331; sirius atomic difference: 4C, 6H, -4O; buddy atomic difference: 4C, 6H, -4O); potential ISF; spectral match to CCMSLIB00011428100, "PROTOPANAXADIOL, (20R)" [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HLM
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HLM
SCANS=1557
ADDUCT=[M+H]+
EXACTMASS=424.37010019
FORMULA=N/A
SPLASH=splash10-000j-0951100000-80630bec328f6dd459a6
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HLN
PEPMASS=425.377822
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -9.9327; sirius atomic difference: -1C, 6H, 2N, -2O; buddy atomic difference: 4C, 6H, -4O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HLN
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HLN
SCANS=1558
ADDUCT=[M+H]+
EXACTMASS=424.37052222
FORMULA=N/A
SPLASH=splash10-0571-0965300000-01f2e73970bdb24a7782
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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428.29904	12.0
428.32974	22.0
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502.35388	18.0
END IONS

BEGIN IONS
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PEPMASS=425.378105
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -9.9324; sirius atomic difference: 4C, 6H, -4O; buddy atomic difference: 4C, 6H, -4O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HLO
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HLO
SCANS=1559
ADDUCT=[M+H]+
EXACTMASS=424.37080498
FORMULA=N/A
SPLASH=splash10-004i-0895700000-124865729a14315e773a
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HLP
PEPMASS=425.378361
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -9.9321; sirius atomic difference: -1C, 6H, 2N, -2O; buddy atomic difference: 4C, 6H, -4O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HLP
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HLP
SCANS=1560
ADDUCT=[M+H]+
EXACTMASS=424.3710613
FORMULA=N/A
SPLASH=splash10-004i-1696800000-ef5433c3de7571bab964
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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407.28497	24.0
407.36606	126.0
408.38864	27.0
409.34497	19.0
409.40118	22.0
417.23242	32.0
420.22873	19.0
421.79172	17.0
422.95508	27.0
423.23871	17.0
423.35959	85.0
424.34161	28.0
424.38226	38.0
424.48059	17.0
425.13211	41.0
425.19849	12.0
425.28265	20.0
425.32373	19.0
425.3765	781.0
425.57101	32.0
425.60666	19.0
425.93594	33.0
426.23172	19.0
426.3472	26.0
426.39111	155.0
426.92139	13.0
427.37482	30.0
428.29947	23.0
439.15366	17.0
441.16318	21.0
671.32263	19.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HLQ
PEPMASS=425.378334
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -9.9322; sirius atomic difference: -1C, 6H, 2N, -2O; buddy atomic difference: 4C, 6H, -4O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HLQ
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HLQ
SCANS=1561
ADDUCT=[M+H]+
EXACTMASS=424.37103368
FORMULA=N/A
SPLASH=splash10-004i-0846900000-24151e22294fabb2f950
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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1949.6012	20.0
1978.7041	20.0
1989.37512	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HLR
PEPMASS=425.378777
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -9.9317; buddy atomic difference: 4C, 6H, -4O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HLR
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HLR
SCANS=1562
ADDUCT=[M+H]+
EXACTMASS=424.37147712
FORMULA=N/A
SPLASH=splash10-056r-0642900000-d923586d3f4a060f878b
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
81.07162	23.0
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326.52341	14.0
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347.29141	21.0
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385.24072	25.0
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407.3067	33.0
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423.12225	12.0
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423.34744	31.0
424.69788	33.0
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425.38062	360.0
426.2966	18.0
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427.30237	47.0
427.35092	36.0
427.37466	42.0
428.39572	13.0
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441.14032	26.0
478.3212	17.0
504.33932	21.0
506.36792	31.0
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549.30652	22.0
576.78406	27.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HLS
PEPMASS=426.261037
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -9.0495; sirius atomic difference: -7C, -2H, 1N, 2O, 1P); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HLS
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HLS
SCANS=1563
ADDUCT=[M+H]+
EXACTMASS=425.25373709
FORMULA=N/A
SPLASH=splash10-004r-0474900000-07d5ad2db0774c08c4cf
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
79.05599	28.0
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501.2702	11.0
525.3255	11.0
611.27478	17.0
647.44849	30.0
651.70618	15.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HLT
PEPMASS=426.281497
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -9.029; sirius atomic difference: -6C, -3H, 1B, 2N, 1Si; buddy atomic difference: -7C, -7H, 7N, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HLT
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HLT
SCANS=1564
ADDUCT=[M+H]+
EXACTMASS=425.274196725059
FORMULA=N/A
SPLASH=splash10-05is-0619101000-1a3299bd777af878908c
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=SCIEX
INSTRUMENT_MODEL=TripleTOF 5600
IONIZATION=ESI
CHROMATOGRAPHY=LC
60.08619	0.0
71.0739	0.0
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85.02797	0.0
85.09888	0.0
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86.10575	0.0
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107.08649	0.0
120.08209	0.0
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150.09563	0.0
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159.00926	0.0
159.11244	0.0
162.09776	0.1
173.10063	0.0
181.13681	0.1
182.83705	0.0
184.07289	2.1
184.85696	0.1
189.15707	0.1
190.08195	0.0
192.89079	0.1
194.41699	0.0
195.0369	1.9
195.06319	0.0
195.17397	0.1
199.06949	0.0
201.1257	0.0
205.1568	0.1
219.16835	0.1
229.1907	0.0
232.09947	0.0
237.08415	0.1
252.95001	0.0
255.21014	0.0
256.26245	0.1
263.23712	0.0
268.94934	0.2
269.22064	0.0
271.24411	0.1
286.97546	0.0
294.27811	0.1
295.00342	0.1
305.2963	1.5
310.99442	0.2
311.02585	0.1
311.28357	0.0
323.30493	0.9
329.00528	0.5
329.26755	0.0
329.28949	0.3
347.22638	0.2
347.24628	0.1
347.29315	0.2
347.3129	0.0
347.33466	0.0
353.03735	0.0
355.06863	0.1
356.21866	0.0
367.28445	0.0
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370.20175	0.1
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371.05548	1.6
371.32159	0.0
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374.23975	0.1
391.29166	0.0
412.24945	0.1
426.35834	1.1
426.39539	0.0
478.3244	0.1
668.49615	1.0
671.26318	0.1
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HLU
PEPMASS=426.338867
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -8.9716); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HLU
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HLU
SCANS=1565
ADDUCT=[M+H]+
EXACTMASS=425.3315671875
FORMULA=N/A
SPLASH=splash10-059j-2921000000-f51a3b6dfae9d1da605e
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Orbitrap ID-X
IONIZATION=ESI
CHROMATOGRAPHY=LC
65.84028	3758.0
67.05222	6155.6
67.05404	81244.1
69.06968	40031.7
71.04897	7866.5
71.08533	15305.3
75.87686	3525.8
77.04981	4169.6
79.05393	24824.7
81.0334	7953.1
81.06965	176207.9
82.07291	5462.8
83.049	8278.6
83.08527	59630.0
84.76271	3659.6
85.10093	13808.4
89.05943	9774.0
91.05402	13883.8
93.0696	71170.0
95.08526	261568.8
96.08863	6335.0
97.10091	66314.6
105.03511	24815.1
105.0696	35345.5
107.08521	96407.2
109.10087	219927.3
110.10417	16608.2
111.11655	42427.6
113.68145	4024.2
115.05604	5625.3
119.08089	5968.9
119.08517	58556.6
121.10085	283331.7
121.10824	5291.4
122.10423	13175.4
123.11647	139755.0
124.11988	9493.7
125.13223	12296.5
127.11141	44747.0
128.11488	14866.5
133.08549	9511.6
133.1008	85614.4
134.10414	6032.0
135.11055	8914.2
135.11646	270952.2
135.12093	3471.0
136.11978	6835.3
137.09612	5042.8
137.13216	83517.0
138.13542	6654.3
141.87624	3857.9
144.05087	11297.6
145.10062	4398.0
147.11646	94728.0
148.12004	6651.4
149.09587	6302.6
149.1321	139860.1
150.13521	6600.0
151.07487	22240.7
151.1412	4692.1
151.14777	60218.3
152.07843	12639.2
152.15102	4705.6
159.11633	9911.6
159.56656	4673.2
160.12	7047.9
161.13213	107145.1
161.22357	4021.1
162.1353	8726.0
163.14775	93593.7
164.15099	5421.3
165.09059	31346.6
165.16342	42877.6
166.09396	18102.1
173.13197	10786.7
173.38148	10839.2
174.13567	7307.5
175.14775	125817.8
176.15108	8284.5
177.16344	78376.6
178.16643	7789.0
179.17903	21247.6
185.13123	4068.3
185.91312	3734.8
187.14771	8433.1
188.15134	5028.2
189.09077	4775.5
189.16336	76739.7
190.16673	12422.4
191.10632	12356.0
191.17906	120878.8
192.1097	8546.1
192.18282	12554.3
193.19476	6659.1
199.14728	5669.4
201.16408	5736.3
201.7681	4165.3
202.16673	7246.7
203.17903	44541.0
205.12184	4945.8
205.19467	106423.2
207.21037	6979.4
213.16402	4856.4
215.17941	7642.8
216.18234	9462.2
217.19469	31754.9
218.12448	4049.2
219.21016	19573.2
221.18968	5127.8
231.21042	24392.8
233.22586	19398.6
245.22594	40288.2
247.24168	17529.5
249.22047	4895.8
254.19867	4923.1
256.2139	7263.7
258.22937	8129.4
259.24149	9772.3
265.25198	5785.4
273.22104	5517.6
276.23965	6033.2
277.25323	4119.5
284.24594	7207.2
286.25992	6621.9
287.25357	9295.5
287.27286	378074.7
288.27637	31654.7
298.26282	4663.9
302.25555	5571.7
303.64288	4305.3
305.28339	198765.0
305.30344	8847.0
306.28635	10693.1
311.27313	4432.3
316.27191	4419.4
324.27521	5007.5
328.30685	9132.3
329.28384	15597.2
331.27866	7046.9
340.30692	16676.6
344.30048	4904.9
347.27328	7026.7
347.29416	37138.9
349.29053	40568.0
352.30722	4467.0
355.26251	15207.7
367.30093	11375.4
370.3179	4702.8
373.29263	4508.1
391.3013	29236.8
408.32938	3801.7
408.3699	24271.4
409.31274	23207.3
426.30838	18071.4
426.34375	18504.2
426.38058	96125.9
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HLV
PEPMASS=426.356807
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -8.9537; sirius atomic difference: -1C, 5H, 1N, -1O; buddy atomic difference: -1C, 5H, 1N, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HLV
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HLV
SCANS=1566
ADDUCT=[M+H]+
EXACTMASS=425.34950673167
FORMULA=N/A
SPLASH=splash10-004i-0732900000-28ee739c556f9d3c1474
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
102.02651	1439.5
106.31232	1465.6
107.08551	1828.6
109.1012	3563.2
121.1012	1564.4
123.11694	2598.6
133.08594	12413.7
133.10121	2039.6
134.08945	4313.6
135.1165	1961.5
147.11723	2170.7
147.59161	1212.6
151.09703	1855.9
155.01079	1443.5
161.13272	1494.6
164.17906	1270.0
175.04277	1690.6
175.14819	1336.2
184.21567	1230.7
193.77898	1369.6
193.89368	1353.3
239.1489	10708.6
240.15265	11290.7
301.289	4307.9
319.29932	1788.0
329.28412	2542.0
347.29633	2903.0
365.30563	2179.8
408.34747	13084.7
417.36676	1490.0
425.35406	2535.7
426.31525	3173.0
426.35739	30643.1
426.40668	3042.0
427.22656	1607.8
427.36185	5298.7
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HLW
PEPMASS=426.357976
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -8.9525; sirius atomic difference: -1C, 5H, 1N, -1O; buddy atomic difference: -1C, 5H, 1N, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HLW
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HLW
SCANS=1567
ADDUCT=[M+H]+
EXACTMASS=425.350676147483
FORMULA=N/A
SPLASH=splash10-004i-0433900000-e865daac53e6146c5d00
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
100.03917	4153.3
100.91367	1250.3
105.06987	3541.6
107.08551	5610.6
107.68906	1439.9
107.76247	1370.5
109.10136	7497.4
110.10484	1421.1
111.11678	3247.6
112.03917	1362.7
119.08539	1666.1
121.10138	3322.6
123.07577	1490.2
123.08031	2563.3
123.11686	1711.4
125.13232	1659.1
133.10121	2846.1
135.11665	3709.6
138.09126	1915.3
147.08072	1411.2
147.11681	2767.4
149.13264	2070.0
154.08629	3132.7
155.01044	8101.6
165.10233	8334.0
183.11282	3989.8
195.48505	1393.6
197.00768	1192.4
198.03188	1209.1
201.12325	29735.1
202.00806	1273.8
202.12672	4095.6
204.24303	1341.1
214.33038	1269.9
255.2683	7375.7
258.98486	1577.0
275.27325	2748.9
277.28796	2407.4
291.30399	1969.9
293.28403	2257.3
301.28909	9183.8
302.29343	1272.1
303.30423	3035.0
319.29932	9584.8
321.31491	5050.1
327.28812	1690.9
328.2923	1485.3
329.28329	5215.6
335.78583	1301.6
340.28955	1629.4
347.29477	13555.3
348.29785	2168.6
365.3046	2697.6
372.436	1326.6
385.17883	4596.9
390.33676	5027.7
395.08307	1279.8
408.34702	20205.9
409.35147	2668.3
425.35928	1613.5
425.39569	2935.8
426.31284	3393.8
426.35779	108950.5
426.40674	3377.1
427.36105	20872.6
427.41077	1292.6
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HLX
PEPMASS=426.358563
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -8.9519; sirius atomic difference: -1C, 5H, 1N, -1O; buddy atomic difference: -1C, 5H, 1N, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HLX
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HLX
SCANS=1568
ADDUCT=[M+H]+
EXACTMASS=425.351262678279
FORMULA=N/A
SPLASH=splash10-0fb9-0854900000-bbee1fd5f699cfc6b979
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
100.03928	5355.8
105.07	1609.6
107.08557	5001.1
109.10121	5767.8
111.11684	3480.1
115.61359	1261.5
120.08094	1751.8
121.10126	2246.1
122.04594	1243.1
123.11712	2488.1
130.97644	1204.5
133.10097	3212.1
134.52954	1360.7
137.13226	1927.6
138.09135	1924.7
141.07507	1297.2
147.11682	3399.7
154.08638	4538.7
155.01047	27247.3
156.01401	1674.8
161.13235	1709.7
165.10237	16213.9
165.16377	1608.7
166.10556	2865.4
177.40027	1550.4
183.11292	8568.1
197.05067	1243.7
201.12341	54370.0
202.12646	7613.4
214.43622	1313.8
221.53737	1411.0
250.63513	1162.0
255.26805	3527.8
259.75317	1307.5
261.25864	1521.5
284.5188	1269.8
301.28821	6332.9
303.3046	2612.8
307.82861	1266.3
319.30026	9532.7
327.28976	10452.7
328.29312	7040.0
329.28305	2722.5
347.29434	6185.1
363.00958	1396.3
365.30728	1830.6
367.08444	1278.1
367.39487	1422.9
385.17593	1506.0
385.29111	2037.4
386.26532	1524.2
390.33585	2408.3
408.34741	15580.8
425.33582	3064.9
426.31305	3614.5
426.35812	80590.0
426.40601	2300.9
427.36096	14532.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HLY
PEPMASS=426.412964
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -8.8975); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HLY
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HLY
SCANS=1569
ADDUCT=[M+H]+
EXACTMASS=425.40566387
FORMULA=N/A
SPLASH=splash10-0a6r-1951300000-41af463274528e7b0970
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
73.22795	160.0
74.01431	148.0
76.60551	204.0
79.05558	156.0
79.75355	252.0
80.88312	204.0
81.07116	4052.0
81.29486	248.0
82.07711	528.0
83.08708	1180.0
85.10258	292.0
88.0715	220.0
93.08293	164.0
95.08646	4508.0
95.19109	120.0
97.10136	228.0
99.92284	228.0
102.32974	84.0
105.06892	492.0
105.23992	92.0
105.45023	288.0
106.07567	228.0
107.08589	1652.0
109.10217	8732.0
109.2875	132.0
109.59945	120.0
109.82642	292.0
110.10835	780.0
111.07787	196.0
111.11559	516.0
113.09198	240.0
113.13427	228.0
117.07123	224.0
119.08528	1264.0
119.50135	252.0
120.08836	372.0
120.20431	128.0
121.10321	3964.0
122.10796	188.0
123.11813	5688.0
123.65491	184.0
124.12486	452.0
125.13377	184.0
127.1162	340.0
128.66519	264.0
129.04204	168.0
131.09058	476.0
131.33517	204.0
131.39442	168.0
133.06313	236.0
133.08377	224.0
133.10564	1288.0
134.08553	196.0
134.10625	84.0
135.1185	4784.0
136.12198	900.0
136.29982	248.0
136.39035	180.0
137.0947	212.0
137.13562	4836.0
137.3159	80.0
137.6842	244.0
138.13477	224.0
138.18617	124.0
139.11311	188.0
141.83438	232.0
144.88571	160.0
145.10262	964.0
147.11957	2512.0
147.14128	224.0
148.12675	132.0
148.90926	108.0
149.13551	3872.0
149.35107	228.0
150.13542	584.0
151.16069	420.0
152.14815	240.0
154.03467	256.0
154.12103	192.0
155.0737	576.0
155.32449	496.0
157.11166	148.0
158.10912	276.0
159.08127	292.0
159.11739	1368.0
161.13368	3232.0
162.13966	208.0
163.15079	4164.0
164.15491	640.0
165.09177	188.0
165.13008	268.0
165.16841	148.0
166.09966	228.0
166.13553	276.0
167.10291	220.0
168.43924	256.0
172.13835	164.0
172.99228	216.0
173.13193	1492.0
174.61449	120.0
175.14903	1380.0
176.1517	452.0
177.16551	3068.0
178.16959	600.0
179.14571	508.0
179.19041	760.0
180.16371	268.0
181.12289	236.0
181.98537	88.0
183.35291	132.0
185.13646	300.0
187.15147	1296.0
187.93018	80.0
188.1537	204.0
189.16551	2780.0
189.19403	192.0
190.16936	372.0
190.44839	84.0
191.14859	176.0
191.18108	3268.0
191.21306	352.0
192.18668	616.0
193.16016	316.0
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198.13721	212.0
199.14864	204.0
199.38434	80.0
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203.18257	3448.0
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205.16537	504.0
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216.19208	348.0
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218.1981	1320.0
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220.21289	556.0
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227.18307	432.0
228.18034	144.0
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237.01746	104.0
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260.24719	1800.0
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286.26196	544.0
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BEGIN IONS
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BEGIN IONS
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END IONS

BEGIN IONS
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DATACOLLECTOR=helenamrusso
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END IONS

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END IONS

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CHARGE=1
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END IONS

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DATACOLLECTOR=helenamrusso
SMILES=N/A
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HM6
PEPMASS=427.319744
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -7.9908; sirius atomic difference: -3C, 2N; buddy atomic difference: 2C, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HM6
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HM6
SCANS=1577
ADDUCT=[M+H]+
EXACTMASS=426.31244393
FORMULA=N/A
SPLASH=splash10-004i-0698800000-f96c78b72e419ba354f7
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
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PEPMASS=427.320946
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -7.9896; buddy atomic difference: 2C, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HM7
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HM7
SCANS=1578
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EXACTMASS=426.3136463
FORMULA=N/A
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MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HM8
PEPMASS=427.341774
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -7.9687; sirius atomic difference: -7C, 2B, 4N; buddy atomic difference: -1C, 4H); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HM8
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HM8
SCANS=1579
ADDUCT=[M+H]+
EXACTMASS=426.33447409
FORMULA=N/A
SPLASH=splash10-004i-1972700000-172f9ca501bce39ad303
MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
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DATACOLLECTOR=helenamrusso
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END IONS

BEGIN IONS
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CHARGE=1
MSLEVEL=2
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COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
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DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HMA
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HMA
SCANS=1581
ADDUCT=[M+H]+
EXACTMASS=426.34130229
FORMULA=N/A
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MS2_EXPLAINED_INTENSITY=N/A
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HMB
PEPMASS=427.353903
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -7.9566; sirius atomic difference: -2C, 4H, 2N, -1O; buddy atomic difference: -2C, 4H, 2N, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HMB
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HMB
SCANS=1582
ADDUCT=[M+H]+
EXACTMASS=426.34660338
FORMULA=N/A
SPLASH=splash10-004i-0985800000-9fca6d5a9cfa85ad988a
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HMC
PEPMASS=427.354888
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -7.9556); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HMC
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HMC
SCANS=1583
ADDUCT=[M+H]+
EXACTMASS=426.34758784
FORMULA=N/A
SPLASH=splash10-004i-0786900000-45806db3a1edf42858fd
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HMD
PEPMASS=427.355054
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -7.9554); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HMD
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HMD
SCANS=1584
ADDUCT=[M+H]+
EXACTMASS=426.34775389
FORMULA=N/A
SPLASH=splash10-004i-1975700000-7344d8a806bf14b45f8b
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HME
PEPMASS=427.355599
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -7.9549; sirius atomic difference: -2C, 4H, 2N, -1O; buddy atomic difference: 3C, 4H, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HME
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HME
SCANS=1585
ADDUCT=[M+H]+
EXACTMASS=426.3482993
FORMULA=N/A
SPLASH=splash10-004i-0788900000-913373fa66cfa7da164d
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HMF
PEPMASS=427.356038
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -7.9545; sirius atomic difference: 3C, 4H, -3O; buddy atomic difference: 3C, 4H, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HMF
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HMF
SCANS=1586
ADDUCT=[M+H]+
EXACTMASS=426.34873805
FORMULA=N/A
SPLASH=splash10-004i-0664900000-cbd60375b5820c1c29c4
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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1996.96204	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HMG
PEPMASS=427.356156
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -7.9543; sirius atomic difference: 3C, 4H, -3O; buddy atomic difference: 3C, 4H, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HMG
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HMG
SCANS=1587
ADDUCT=[M+H]+
EXACTMASS=426.34885609
FORMULA=N/A
SPLASH=splash10-004i-1796800000-79f111c2d1129c32575f
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HMH
PEPMASS=427.356586
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -7.9539; sirius atomic difference: -2C, 4H, 2N, -1O; buddy atomic difference: 3C, 4H, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HMH
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HMH
SCANS=1588
ADDUCT=[M+H]+
EXACTMASS=426.34928573
FORMULA=N/A
SPLASH=splash10-004i-1788900000-f828ecea1557953970bd
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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1805.92151	20.0
1832.44385	20.0
1848.78516	20.0
1865.69702	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HMI
PEPMASS=427.35732
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=44.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -7.9532; sirius atomic difference: 3C, 4H, -3O; buddy atomic difference: 3C, 4H, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HMI
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HMI
SCANS=1589
ADDUCT=[M+H]+
EXACTMASS=426.35002032
FORMULA=N/A
SPLASH=splash10-014i-1931200000-76933ac8217cd4c96a70
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
83.08385	138.0
85.1018	32.0
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119.08595	66.0
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272.21182	24.0
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275.19061	15.0
283.1763	20.0
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286.17761	25.0
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301.20944	32.0
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315.228	30.0
327.26917	25.0
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331.26602	43.0
333.27881	13.0
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357.25406	21.0
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399.3522	25.0
410.39529	23.0
424.88098	16.0
425.34634	33.0
425.37912	78.0
426.39722	32.0
427.2536	37.0
427.27856	26.0
427.36087	420.0
427.73187	16.0
428.39871	80.0
428.70367	18.0
429.38678	46.0
430.38193	35.0
431.31973	39.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HMJ
PEPMASS=427.357775
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -7.9527; sirius atomic difference: -2C, 4H, 2N, -1O; buddy atomic difference: 3C, 4H, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HMJ
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HMJ
SCANS=1590
ADDUCT=[M+H]+
EXACTMASS=426.35047519
FORMULA=N/A
SPLASH=splash10-004i-1842900000-4a682eeda4404cd8abf4
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
81.0735	87.0
82.9479	20.0
83.08738	84.0
90.05412	26.0
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93.07004	24.0
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96.78206	12.0
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101.0646	26.0
107.08589	21.0
109.10065	115.0
111.11541	48.0
114.10036	36.0
119.08698	66.0
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123.11021	45.0
125.09721	44.0
125.12714	33.0
133.09352	24.0
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143.08473	27.0
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149.13278	62.0
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162.13536	19.0
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165.05019	24.0
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165.15944	29.0
166.09543	15.0
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171.11131	16.0
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185.08485	49.0
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190.17142	31.0
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203.1814	71.0
205.12003	25.0
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356.12256	33.0
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366.33484	19.0
368.31714	32.0
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399.3027	26.0
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407.29245	22.0
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415.25552	72.0
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425.15756	19.0
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426.23831	18.0
426.2941	220.0
426.33514	38.0
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427.26376	38.0
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427.3562	477.0
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429.21506	17.0
429.30737	76.0
429.3497	76.0
430.72858	16.0
619.15747	18.0
792.39349	15.0
1989.56982	14.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HMK
PEPMASS=427.359063
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -7.9514; sirius atomic difference: -3C, 4H, 4N, -2O; buddy atomic difference: 3C, 4H, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HMK
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HMK
SCANS=1591
ADDUCT=[M+H]+
EXACTMASS=426.35176327
FORMULA=N/A
SPLASH=splash10-004i-0844900000-79acc8736307f52b895f
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
83.08598	29.0
85.02853	25.0
98.98632	18.0
102.0515	29.0
109.10022	84.0
111.11615	20.0
125.12888	29.0
131.08528	21.0
136.07672	21.0
137.09346	32.0
137.13173	24.0
150.10066	16.0
151.07404	29.0
151.14662	20.0
153.01865	35.0
159.0782	21.0
159.12653	26.0
161.13351	24.0
163.11732	43.0
164.11816	20.0
164.97844	15.0
165.09329	293.0
166.10481	30.0
167.10419	26.0
172.08923	26.0
175.11154	28.0
177.09152	54.0
178.16997	25.0
179.10855	44.0
188.08159	13.0
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192.10947	19.0
201.12178	26.0
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202.12389	31.0
203.11554	23.0
205.12404	77.0
217.11942	33.0
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225.05156	20.0
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249.31668	23.0
258.16226	17.0
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273.18622	29.0
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317.13449	15.0
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331.22464	13.0
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339.21283	31.0
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352.3219	25.0
357.24033	33.0
358.23581	24.0
367.19107	19.0
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382.30484	13.0
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395.11368	19.0
399.32465	42.0
400.32358	11.0
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426.29587	102.0
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427.25266	127.0
427.29407	74.0
427.36066	347.0
428.31094	78.0
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429.36905	29.0
430.31473	37.0
432.77209	13.0
441.65994	13.0
444.81485	15.0
466.15802	27.0
802.5943	27.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HML
PEPMASS=427.371185
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -7.9393); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HML
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HML
SCANS=1592
ADDUCT=[M+H]+
EXACTMASS=426.363885302734
FORMULA=N/A
SPLASH=splash10-004i-0902400000-11b4a733f0a62b8c9f26
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap Velos
IONIZATION=ESI
CHROMATOGRAPHY=LC
95.08396	88.6
97.74994	44.9
101.05837	1414.1
102.84023	43.3
109.02742	43.7
111.04253	2181.6
112.80103	48.6
115.02233	119.1
120.97434	44.0
121.02654	62.4
121.09681	76.2
124.12483	55.0
129.0529	1092.9
130.79674	50.2
147.0631	80.0
157.03162	96.3
168.29437	51.7
175.04253	668.6
176.04564	49.6
198.18494	52.0
303.62112	52.8
309.25626	76.4
311.27582	130.1
327.26816	73.5
329.2843	122.6
347.29932	57.8
367.29974	331.6
371.30276	61.7
385.31046	870.8
427.18137	53.0
427.20517	60.4
427.32062	2688.8
428.32199	488.4
428.37735	54.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HMM
PEPMASS=427.394913
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -7.9156; buddy atomic difference: 4C, 8H, -4O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HMM
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HMM
SCANS=1593
ADDUCT=[M+H]+
EXACTMASS=426.38761343
FORMULA=N/A
SPLASH=splash10-004i-0776900000-37819aef799c78894716
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
90.97643	34.0
97.10555	26.0
110.10529	25.0
118.60448	29.0
121.09591	21.0
133.10022	38.0
134.93948	18.0
135.11473	33.0
146.91197	17.0
149.12405	24.0
159.04204	21.0
163.14352	22.0
173.1241	21.0
174.13939	26.0
175.10904	18.0
179.14717	39.0
181.09929	19.0
189.16675	23.0
191.15576	30.0
191.1763	18.0
203.18056	23.0
205.19241	42.0
212.08487	17.0
213.05692	18.0
213.16292	17.0
215.17874	29.0
218.19627	20.0
219.20676	68.0
221.20956	13.0
233.89845	16.0
236.02626	26.0
241.05307	24.0
242.27928	19.0
243.05927	21.0
253.11818	16.0
254.10707	33.0
256.83807	21.0
273.06931	22.0
275.14578	17.0
282.99445	11.0
309.06799	12.0
316.07059	20.0
325.20673	14.0
327.30023	31.0
328.13037	24.0
329.27771	18.0
333.82266	29.0
342.83493	18.0
347.29239	20.0
350.81229	20.0
364.03577	15.0
367.21472	29.0
368.78653	29.0
370.04529	16.0
371.84824	12.0
378.86044	18.0
380.83344	24.0
387.2085	35.0
387.34784	19.0
398.77161	22.0
402.99146	17.0
403.08975	28.0
405.04691	30.0
407.25955	37.0
407.33777	27.0
407.37177	11.0
408.39243	22.0
410.38287	17.0
422.13544	15.0
425.19104	16.0
425.31998	14.0
426.38318	32.0
427.29639	58.0
427.33856	35.0
427.39429	71.0
428.23541	11.0
428.31793	23.0
428.39084	44.0
443.2048	22.0
478.32642	17.0
486.14703	17.0
510.72122	25.0
642.69354	14.0
695.00464	19.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HMN
PEPMASS=428.299905
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=31.6667
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -7.0106; sirius atomic difference: -3C, -1H, 1N, 1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HMN
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HMN
SCANS=1594
ADDUCT=[M+H]+
EXACTMASS=427.292605222454
FORMULA=N/A
SPLASH=splash10-00dj-3901000000-26ccc8346b70abc844fc
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive HF
IONIZATION=ESI
CHROMATOGRAPHY=LC
55.05431	4868.3
57.03357	2282.0
59.049	3316.5
59.06058	1628.6
59.24541	1477.7
64.62907	1615.6
67.05402	5738.4
68.54014	1405.8
69.03333	1697.5
69.06974	10458.1
71.04919	2396.3
73.06477	2110.6
79.05413	2174.9
81.06979	8500.5
83.04884	3748.8
83.0856	7209.0
85.02829	1970.0
85.0646	5311.8
91.05428	2517.9
93.06981	9808.8
95.04894	3684.4
95.08542	19918.0
97.06465	19010.0
97.10101	2730.4
98.06824	2016.3
99.04389	13102.1
99.08029	4608.3
100.11189	4513.1
101.05952	6397.7
105.06927	2990.3
107.08548	10358.9
109.06472	7462.7
109.10102	28821.3
110.10401	1865.7
111.04358	5268.7
111.08038	8088.0
111.11628	3254.5
113.05944	10668.9
113.09594	3683.0
115.07503	4667.2
119.08527	6349.5
121.10101	20063.5
122.10442	1752.4
123.0802	33726.3
123.11655	25894.1
124.08356	3629.7
125.0597	3010.8
125.09566	5706.5
127.0752	3225.6
127.11152	4086.8
133.1006	5132.8
135.07983	1755.7
135.11633	4197.9
137.05815	2481.3
137.09572	11388.2
137.13156	2791.9
138.09982	2700.2
139.07513	8073.1
139.1113	5649.2
141.09064	4639.0
145.10074	4108.5
147.11627	3696.3
149.09625	2571.7
149.13217	5394.9
151.11093	1879.3
151.14752	8752.5
153.05418	1710.6
153.09036	3591.5
155.07008	1993.9
155.10608	3630.1
157.08589	3623.9
157.10016	2332.4
159.11575	2958.8
161.09502	2270.4
161.13252	3203.7
163.11137	3482.0
163.14821	3992.2
164.61188	1521.3
165.09009	3001.3
165.12677	3428.1
167.1057	1837.5
169.08531	6533.7
175.11119	2422.2
175.14738	2071.0
177.12691	2348.5
179.10587	5407.7
179.14172	2565.7
181.08344	2520.6
181.12199	4530.7
183.10106	2541.4
191.17885	3551.7
193.12134	2899.5
197.11682	2322.1
217.15752	2803.6
237.1837	1812.6
283.18988	2040.2
293.21088	2141.4
300.98309	4764.5
301.20053	2964.6
315.23111	2014.6
323.29373	4033.8
323.45795	1609.8
329.28229	1811.5
333.24094	2043.1
347.29636	2847.3
351.25351	3160.1
353.23242	3957.5
357.27625	3639.8
365.30783	3589.9
375.24411	2115.4
375.29407	7960.8
377.26804	2773.1
392.29187	1849.9
393.30649	13950.5
411.30792	14413.5
428.2355	1925.0
428.33823	5670.0
429.20303	1395.3
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HMO
PEPMASS=428.300607
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -7.0099; sirius atomic difference: -3C, -1H, 1N, 1O; buddy atomic difference: -3C, -1H, 1N, 1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HMO
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HMO
SCANS=1595
ADDUCT=[M+H]+
EXACTMASS=427.293307131403
FORMULA=N/A
SPLASH=splash10-05fs-2912000000-b30cd28e4f29f8778fcb
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
75.25895	1567.5
79.05455	4537.6
81.07011	29211.5
83.04938	4141.8
83.08562	18290.2
83.46644	1958.7
84.52425	1863.8
85.02859	4797.4
85.06498	16906.1
85.10129	2090.9
87.04414	4038.7
88.0218	2771.0
91.05459	2949.6
93.06997	15955.0
95.04927	6682.0
95.08558	61450.8
97.0649	30140.8
97.10124	11779.1
99.04413	28287.6
99.08047	13952.9
101.0597	11905.6
105.06996	9212.0
107.08546	36158.1
109.0649	29420.5
109.10124	73932.7
111.04427	9847.7
111.08057	17493.6
111.11706	8122.4
113.05973	31929.1
113.09653	4284.3
115.07539	8138.7
117.05435	2297.5
119.08548	21771.5
121.06506	4496.2
121.10117	49114.0
122.10447	3212.5
123.07349	1472.9
123.0804	56398.3
123.10822	2921.9
123.11678	39064.9
124.08342	2693.2
125.0598	7600.7
125.09608	16758.0
127.07513	10075.4
127.1118	14150.5
129.09119	5324.2
131.08539	5248.3
133.1012	21663.2
135.0806	8896.9
135.11687	25019.5
137.05981	2825.8
137.09619	29835.0
137.13246	12611.5
139.07536	16113.1
139.11127	11259.4
141.09102	17148.1
141.12808	2283.2
143.07071	2045.2
143.1069	4614.6
145.10121	6936.1
147.08043	3285.3
147.11691	19063.9
149.09613	9852.3
149.13278	25189.4
151.0753	4710.4
151.11162	13960.2
151.1483	34945.1
153.09085	11375.9
153.12704	3895.1
155.07008	3116.1
155.10675	11885.8
157.08614	5791.6
159.11703	9355.7
161.09599	6156.9
161.13271	17064.0
163.07549	2847.6
163.11215	12114.6
163.14812	15850.4
165.09102	6092.1
165.12758	17681.6
165.16438	4557.0
167.06966	2367.5
167.10686	8289.1
167.14319	2976.2
169.08612	8484.3
169.12244	6942.2
169.15842	3189.4
171.10175	4868.1
171.11632	4584.4
173.13246	8906.6
175.11198	5642.0
175.14809	12884.9
177.12709	11204.6
177.16394	9330.9
179.10611	9252.9
179.14299	9951.3
181.12222	8522.3
183.10144	7097.9
183.13847	3435.4
185.13219	2209.7
187.11235	2503.4
187.14816	7771.7
189.12741	8218.5
189.1633	11288.0
191.03336	2059.7
191.10678	2822.8
191.14316	6573.6
191.17917	10036.4
193.12195	6062.2
193.15883	6146.1
195.13782	6395.9
195.17439	2664.1
197.11658	3067.3
199.14935	3062.8
201.12831	3241.0
201.1638	4021.5
203.14325	6564.7
203.17953	5245.8
205.12091	2609.1
205.15909	4736.7
205.19508	2200.6
207.13832	6182.3
207.17487	4545.4
209.11766	2334.6
209.15289	5820.1
209.18991	6520.1
211.133	4943.3
215.14372	4375.8
215.1626	3598.7
217.15973	3601.6
217.19476	2348.8
219.13817	2191.8
219.17444	7780.3
221.1539	3754.7
221.189	5074.8
223.16951	2889.1
225.14729	3493.2
225.18457	2987.9
231.21217	3335.0
235.16963	4903.1
237.14958	2158.4
237.18527	6246.5
239.16429	4304.2
247.16902	3421.5
249.18571	3673.7
249.22206	2388.0
256.41141	2000.0
263.20105	3187.7
265.21506	3141.0
267.19574	2350.2
267.2309	2571.0
272.07669	2143.9
275.20059	2344.9
277.21588	4229.5
279.23129	2226.8
289.85559	1897.6
291.23273	3679.6
293.21204	2950.6
295.22772	2813.5
297.22183	4240.3
301.20187	3315.4
305.24796	2703.0
305.2825	1906.0
307.26132	2298.6
309.24176	1932.6
315.23447	11831.4
317.21143	2174.3
319.22809	3252.6
319.26337	4759.8
323.26028	2750.1
323.29501	19064.4
329.24661	4870.2
329.28421	5103.4
333.24261	17458.8
333.27811	3070.4
335.22098	2745.7
337.27478	2653.7
339.26782	3789.6
343.228	5705.1
346.28455	2084.4
347.25705	11893.1
347.29291	14800.9
351.25333	8191.5
353.23196	4716.5
357.24243	3082.4
357.27881	19104.1
359.42404	2049.5
361.23669	8900.1
361.27518	4727.6
365.26892	9569.2
365.30783	11272.2
375.25055	6275.0
375.29059	32121.7
377.27008	2586.8
379.24756	2381.8
383.2782	3658.3
393.26147	8567.9
393.30444	29984.5
402.99988	2632.1
411.26447	3062.4
411.31741	14924.0
428.25049	3662.2
428.29712	3101.1
428.34155	3439.9
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HMP
PEPMASS=428.336071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=31.6667
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -6.9744; buddy atomic difference: -2C, 3H, 1N); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HMP
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HMP
SCANS=1596
ADDUCT=[M+H]+
EXACTMASS=427.328771228374
FORMULA=N/A
SPLASH=splash10-00dm-4902100000-5efe9487d5346deb9278
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive HF
IONIZATION=ESI
CHROMATOGRAPHY=LC
50.16531	1379.2
55.05424	3635.6
57.0336	2221.8
57.06994	2166.0
59.04902	1848.9
67.05418	3146.7
69.03376	1572.0
69.06988	12355.2
71.04916	1995.0
71.08561	1862.7
73.06456	1644.5
74.65309	1370.4
79.05391	1414.6
81.06976	5872.0
83.04899	2059.9
83.08522	7638.1
85.06459	3783.0
93.06982	3602.8
95.04905	2284.1
95.08549	14394.5
97.06448	7508.5
97.10098	3980.8
97.58891	1373.7
99.04377	6656.4
99.0802	3426.9
101.05968	3374.9
105.06969	1570.8
107.08546	7247.1
109.06489	2994.2
109.10107	19891.0
110.10419	1866.9
111.0443	3415.5
111.08028	4053.1
111.11641	3643.9
111.25988	1416.2
113.05939	5744.7
113.3634	1646.3
115.07541	3597.5
119.08528	3595.0
121.10082	10277.8
122.62448	1468.1
123.08006	15204.2
123.11672	14341.8
125.09578	4580.9
127.0747	2096.8
127.11136	4322.7
133.10127	2109.7
135.11674	4685.7
137.05867	2224.1
137.09558	6248.7
137.13258	3279.8
139.0753	3438.4
141.09032	2621.8
147.1171	1840.9
149.13246	6307.8
151.14832	4562.4
153.09071	2957.6
155.06985	1607.5
155.10672	4678.3
159.11696	2460.1
161.13383	2050.8
163.11078	1825.1
163.14656	1895.4
165.12688	2465.4
169.0851	3256.8
179.1062	2817.9
179.14296	2150.8
181.12239	1796.7
183.10158	3312.3
184.07224	2489.9
189.16393	2660.4
195.45456	1479.2
201.11139	2173.3
214.43291	4722.7
245.54729	1412.1
253.17946	1548.4
300.9855	2526.0
310.72269	1637.9
329.2825	1856.2
333.27994	2116.0
347.2919	3573.9
349.31024	4271.7
365.16312	1757.4
365.30441	3447.3
375.28754	6186.3
388.55362	1520.9
393.29922	26575.9
410.32547	1679.2
411.31171	15127.6
428.2312	2895.2
428.32806	3627.1
428.38806	5821.4
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HMQ
PEPMASS=428.336763
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=31.6667
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -6.9737; sirius atomic difference: -2C; buddy atomic difference: -2C, 3H, 1N); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HMQ
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HMQ
SCANS=1597
ADDUCT=[M+H]+
EXACTMASS=427.32946300739
FORMULA=N/A
SPLASH=splash10-00fs-4902200000-88ce0bf3d81c96c08db6
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive HF
IONIZATION=ESI
CHROMATOGRAPHY=LC
55.05436	4496.3
56.29541	1376.5
57.07013	2205.1
59.04919	2153.6
60.08073	2205.5
64.75399	1580.5
67.05423	3336.1
69.03347	2179.6
69.06986	14849.0
71.04868	1816.0
71.08521	2696.9
81.06963	5170.2
83.08554	10535.6
85.02821	2550.7
85.06473	3733.7
89.74277	1806.4
90.24812	1661.7
93.06979	6728.4
95.04946	3150.7
95.08552	16639.5
96.48856	1481.3
97.06474	15529.2
97.10102	4424.9
98.06864	1806.1
99.04429	9548.1
99.08023	4458.1
100.11185	3723.8
101.05956	5290.0
105.06985	2528.6
107.08524	6918.3
108.42899	1570.0
109.06464	5771.9
109.10109	25650.9
111.04433	3477.2
111.08002	6094.9
111.11674	2517.7
113.05954	9563.8
115.07516	2605.0
119.08553	6918.9
121.10114	14880.4
123.04163	2783.4
123.08025	29136.7
123.09	1052.1
123.11673	15354.3
124.0835	1715.7
125.0591	2058.9
125.09605	6525.5
125.13252	2279.0
127.11114	3444.6
133.10091	4125.5
133.29903	1632.1
135.08011	3236.9
135.11633	5002.1
137.09593	10650.4
137.13222	5321.1
139.07489	3506.6
139.11163	3147.6
141.09056	4350.2
147.11656	4194.6
149.13237	4882.4
151.07419	1823.2
151.11137	1756.0
151.14755	4172.4
153.09079	2594.3
154.87897	1389.2
155.10637	4090.3
157.08603	2065.5
159.11612	3549.6
161.13287	3480.0
163.14795	2626.1
165.12692	4087.4
165.16319	2136.8
167.10603	2660.8
169.08563	5609.4
175.14771	2413.8
177.12697	1973.4
177.16412	2207.7
179.10655	3434.1
181.12277	3372.0
187.14769	1799.1
189.1627	1828.5
193.12227	1899.6
213.38733	1668.1
216.80609	2652.8
300.98154	1918.3
307.2619	2524.1
319.26254	3120.8
323.29358	2486.2
329.28455	3559.3
347.29602	14315.3
353.23004	2918.2
357.28052	3447.6
365.30499	5155.2
375.29013	18395.6
393.30377	28050.8
411.31537	27773.8
428.23407	6077.5
428.32922	1803.9
428.38934	27599.6
431.43671	1476.9
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HMR
PEPMASS=428.336502
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -6.974; sirius atomic difference: -2C; buddy atomic difference: -2C, 3H, 1N); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HMR
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HMR
SCANS=1598
ADDUCT=[M+H]+
EXACTMASS=427.329202030293
FORMULA=N/A
SPLASH=splash10-0aba-1912000000-7ce59b47db25be169ab5
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
77.03889	3081.3
79.0547	43900.9
81.03455	3119.3
81.07036	234288.8
82.0737	11130.1
83.04956	29729.0
83.08596	200941.5
84.0891	7463.4
85.02898	17696.8
85.06518	90561.6
85.10149	17792.2
87.04433	3644.1
87.081	8437.1
87.55279	2776.9
89.05968	4114.1
91.05449	41074.2
93.07024	141434.4
94.07346	7254.1
95.04951	47620.4
95.08587	557617.6
96.08926	20635.2
97.02851	5350.0
97.06512	144332.6
97.09516	6489.5
97.10149	138918.2
98.06858	7575.3
98.10451	4840.1
99.04435	88205.2
99.04938	2422.7
99.07432	3477.2
99.08074	88782.2
101.05998	59203.5
105.07008	80657.5
107.04979	3465.8
107.07054	3542.1
107.08573	332302.6
108.08882	14205.2
109.065	188487.2
109.07089	3935.5
109.10136	881169.0
109.11675	4074.8
109.134	3029.5
110.10468	29801.8
111.04421	54458.4
111.07288	4086.5
111.08063	128193.5
111.08862	2886.7
111.11701	98728.2
112.08388	5511.7
112.1206	5755.9
113.05186	6114.7
113.05987	151520.9
113.09624	39765.6
114.06375	3429.2
115.03899	6003.1
115.07547	54718.0
116.07869	4197.0
117.05476	3373.5
117.06998	8292.2
119.07664	3915.9
119.07922	3213.7
119.08559	185312.4
119.09425	7936.4
120.08851	6145.6
121.06491	27138.8
121.10123	377386.7
122.10433	20424.7
123.04445	10555.6
123.0805	332883.0
123.08988	5284.0
123.11684	466200.1
124.08398	17657.6
124.1201	15371.0
125.05978	28934.4
125.09611	137930.6
125.13242	33414.1
126.0997	4640.1
127.03872	9506.3
127.07534	64717.5
127.11175	68792.0
128.07935	2923.4
129.05478	8581.0
129.06969	3411.7
129.09087	57535.4
131.0699	5235.2
131.0854	23334.2
133.06509	7692.9
133.10109	171467.0
134.10452	5542.3
135.04425	20946.5
135.08025	83457.6
135.11668	261196.0
136.12045	9075.8
137.05968	20981.7
137.08499	6855.7
137.09595	233699.3
137.12149	6369.3
137.13226	165364.8
138.09982	10850.9
138.13565	9838.2
139.03906	4788.7
139.06726	1610.3
139.07518	86500.5
139.11156	93357.7
139.14812	5393.9
141.05444	10547.2
141.0799	4781.5
141.09074	90209.9
141.10127	5198.8
141.12704	18086.4
143.07045	12065.0
143.0853	11978.3
143.10643	31506.7
144.09093	2867.0
145.10097	68728.6
146.1055	3737.1
147.08052	17477.8
147.11661	157466.8
147.12857	5538.2
148.12	7509.6
149.06041	6724.4
149.09587	57555.0
149.12329	5354.7
149.13232	254768.1
150.13617	12931.6
151.07506	50059.6
151.09956	4623.3
151.11162	93507.3
151.12302	5144.4
151.13818	3956.6
151.1479	200195.8
152.11496	4676.9
152.1515	4921.8
153.05435	19417.1
153.09079	75400.0
153.12703	36574.5
153.16385	4065.2
154.09447	4429.8
155.07063	19890.2
155.0822	3006.8
155.08641	3295.5
155.1064	74790.7
155.14299	6502.3
156.11	3888.8
157.08687	24569.1
157.09996	24039.3
157.12231	9179.4
159.08023	7943.1
159.10336	3497.2
159.11656	99658.3
160.12045	8399.4
161.09593	45962.9
161.11853	5167.1
161.13217	127703.3
162.09947	3637.1
162.13593	9344.5
163.07489	12103.3
163.11153	80459.9
163.13353	3307.5
163.13596	2052.9
163.14781	132006.2
163.16171	4391.7
164.11516	2916.5
164.15141	7079.1
165.09081	111657.4
165.10468	6798.2
165.11554	2690.4
165.12721	163872.4
165.16357	67145.5
166.13103	4842.2
167.0701	20375.5
167.10645	49102.4
167.14278	29621.9
169.08578	106821.5
169.10028	9263.7
169.12199	30334.5
169.15901	7311.2
170.12598	3448.5
171.10139	19543.7
171.11678	33401.0
171.13896	6243.5
172.12199	2912.8
173.09566	16989.4
173.1187	3806.5
173.1322	79588.1
174.13565	5952.7
175.0746	4443.5
175.11145	55334.6
175.1479	89936.0
175.16234	5832.3
176.15115	5552.1
177.09091	17074.5
177.12711	77119.8
177.1635	80740.8
177.17828	5466.7
178.13037	4518.5
179.07095	4591.2
179.10654	65848.2
179.14275	80576.4
179.17862	32148.9
181.08646	16307.6
181.12193	56494.0
181.15837	19387.4
183.10164	33183.8
183.11612	4738.7
183.13757	23564.0
183.17499	4718.8
185.08131	4582.2
185.0968	3289.3
185.11694	7860.5
185.13258	24647.5
185.15276	7644.4
186.13643	3390.7
187.06068	4298.1
187.11226	17060.0
187.13161	6300.0
187.14796	86958.5
187.37395	2809.5
188.15225	4408.4
189.0912	7673.1
189.12738	47269.3
189.16353	114199.7
190.13066	4755.3
191.10648	21039.7
191.14279	49506.2
191.17903	91765.0
192.1825	4931.3
193.08565	9128.1
193.12213	90527.5
193.15858	45820.6
193.19554	15244.5
195.10173	25729.9
195.11841	6121.6
195.1376	47200.5
195.17397	7661.6
197.08081	5906.4
197.11679	18664.0
197.13266	7281.6
197.15196	14720.1
197.19093	3679.7
199.09581	5708.4
199.1115	7595.0
199.13179	4575.1
199.14815	28784.4
199.16707	5044.1
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202.16766	5173.8
203.10712	10344.9
203.14302	40406.7
203.17928	47799.1
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205.12256	19509.5
205.15854	64616.4
205.19431	29173.3
207.10155	8768.3
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207.2114	9081.0
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211.09596	18823.8
211.1308	18897.8
211.14877	7167.0
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213.09355	3068.6
213.11223	11103.3
213.13002	4346.0
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213.16486	17418.4
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215.14352	18997.9
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217.15851	42866.0
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223.15079	2606.0
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225.1666	5716.2
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227.17964	19985.0
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229.1579	9747.4
229.19487	63091.6
231.1384	9261.7
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233.18988	22220.8
233.22546	7136.8
235.13277	6605.3
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235.20468	20914.1
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239.12726	6084.8
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239.20074	7834.2
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241.16068	6456.6
241.19539	8452.0
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245.19127	14424.5
245.22681	10265.8
247.13008	3825.2
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249.14833	11701.9
249.18477	28172.3
249.2216	10634.6
251.16229	21592.2
251.19963	15220.9
253.14233	6778.7
253.18002	8996.9
253.21571	3510.9
255.15762	4077.2
255.21216	4313.7
257.15125	3412.4
257.22766	5096.3
259.1687	6978.4
259.20551	10977.1
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261.18533	11180.1
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263.23624	12630.0
265.17883	19046.8
265.21631	21065.7
267.15903	10337.7
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269.17349	15869.4
269.22504	5726.8
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275.20053	11957.5
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281.17422	5715.7
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287.20218	8757.6
287.23703	17800.7
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323.29449	16008.6
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335.22113	12646.6
335.25806	13762.5
337.2373	3552.5
339.26721	28646.9
343.22656	43016.1
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346.28165	4576.8
347.18262	6363.9
347.22238	13944.8
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349.30969	12053.6
350.27548	7416.0
351.21442	3665.3
351.25229	42543.2
351.29028	23005.2
353.22989	6667.6
353.2684	14500.4
356.3035	4722.0
357.2424	8763.8
357.27838	176160.9
359.30698	3395.9
360.26178	5541.9
361.1983	5083.6
361.23682	47251.9
361.2749	25747.1
364.2905	6157.2
365.26627	24755.9
365.30521	100950.2
369.26218	4302.5
374.27582	3067.4
374.31573	20711.0
375.2547	26325.5
375.28915	585492.2
378.27261	6098.0
379.20682	5571.1
379.24634	30801.4
379.28607	29289.9
383.27875	4736.5
392.32431	12140.0
393.19006	4458.9
393.26065	76287.8
393.3002	268746.8
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410.23904	3818.4
410.30038	3230.0
411.27191	30420.0
411.32037	44723.0
428.19833	6329.1
428.25027	7608.9
428.29889	6965.3
447.34595	16525.3
448.35382	4764.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HMS
PEPMASS=428.337802
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=41.6667
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -6.9727; sirius atomic difference: -2C); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HMS
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HMS
SCANS=1599
ADDUCT=[M+H]+
EXACTMASS=427.330502327247
FORMULA=N/A
SPLASH=splash10-05fs-2902000000-cb88335b67e6c7ac09f3
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
54.32798	1537.5
54.76012	1405.6
55.05506	1899.2
63.14383	1280.0
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107.08599	8592.2
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139.07521	2713.8
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147.11687	6012.7
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149.13274	6580.1
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151.1485	5545.6
153.09117	3404.1
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155.10703	2242.3
157.08601	1974.1
159.11644	3584.4
161.09583	2729.8
161.13283	3889.2
163.11209	3309.9
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165.16542	1788.6
167.1077	1891.8
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173.13327	2607.7
175.11203	2524.3
177.12717	3343.2
177.1638	4218.1
179.10681	4703.0
189.1268	1790.2
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191.17989	2343.4
193.12286	2757.1
203.18089	2316.0
217.15964	2316.6
237.18468	2175.1
263.20172	1935.3
319.26364	2002.0
323.29306	3602.5
329.28424	4245.9
347.29437	16897.6
353.26688	2041.0
357.27905	3795.0
358.19623	1839.8
365.3053	7199.3
375.28958	16841.1
393.30005	6990.7
417.83231	1837.8
422.30234	1818.1
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HMT
PEPMASS=428.33682
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -6.9737; sirius atomic difference: -2C; buddy atomic difference: -2C, 3H, 1N); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HMT
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HMT
SCANS=1600
ADDUCT=[M+H]+
EXACTMASS=427.3295197158941
FORMULA=N/A
SPLASH=splash10-0aba-2912000000-ebadb207845485dd60d4
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
79.05439	37604.2
81.06509	4603.1
81.07004	279441.7
82.0733	9708.2
83.04924	22379.2
83.08565	225686.9
83.09311	3907.0
84.08878	8003.7
85.02851	8901.7
85.0649	99935.4
85.10123	20269.9
87.04416	22257.6
87.08052	13776.4
91.05408	22209.5
91.89308	4345.8
93.06995	116864.5
95.04922	48141.4
95.08556	610207.8
96.08885	21187.3
97.06489	136171.8
97.10126	163728.9
97.10764	6269.6
98.10477	6300.6
99.04411	91816.4
99.08047	87930.3
99.08707	4119.1
100.04709	5334.8
101.05981	64345.4
103.03918	6966.6
105.07005	62797.8
106.50727	3166.4
107.04961	3590.3
107.08564	282792.2
108.0889	11809.0
108.23927	2830.8
109.06498	110539.8
109.07247	6487.0
109.10134	865986.0
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110.06813	5328.9
110.10439	25697.4
111.0442	68236.0
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178.16699	5847.6
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187.14836	68576.0
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195.13829	57080.6
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217.12326	6989.7
217.15985	25045.8
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223.09853	3939.7
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225.14876	10544.9
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227.17935	19097.8
227.20087	11041.8
229.1595	6721.4
229.19536	10325.0
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233.15434	14017.6
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233.22559	16090.9
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235.20578	20730.3
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259.24054	3444.6
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265.21701	20866.5
267.16138	4355.8
267.19586	13931.1
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269.25	3586.6
271.19196	6205.6
273.18701	5729.4
273.21967	6253.3
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275.20367	4529.5
275.23672	11263.0
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287.23877	3732.1
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289.25137	9724.2
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293.24686	9196.6
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319.30045	10870.2
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325.2525	35367.2
325.32965	5700.5
329.2485	5617.4
329.28424	20326.8
329.31985	5222.1
333.24326	20626.3
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333.31049	6855.5
335.22116	4442.4
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335.29446	11348.9
337.19717	3467.8
337.23889	4181.2
337.27338	23200.0
337.3111	7154.8
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343.23203	7728.9
343.26324	198152.8
347.22342	5831.2
347.26001	6172.7
347.29425	148161.3
347.33157	19185.1
349.30997	8839.1
351.25287	6974.4
351.28934	52018.5
351.32941	3164.9
353.26862	12231.2
357.27817	39021.0
357.31674	24600.1
360.29709	9641.9
361.23978	20520.9
361.2738	571225.9
364.32895	7490.8
365.26724	5326.8
365.30496	82864.3
374.31256	13915.7
375.28839	102375.6
375.32687	73396.9
378.30887	9649.7
379.28497	150890.9
379.33264	6421.0
392.32431	16848.8
393.26056	6541.7
393.2973	187703.3
393.33774	31450.1
397.25308	6770.2
397.29651	11104.9
410.33478	4866.7
411.31	143027.8
428.28918	5183.0
447.34497	7390.8
448.35217	3900.7
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HMU
PEPMASS=428.337448
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -6.9731; sirius atomic difference: -2C, 3H, 1N); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HMU
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HMU
SCANS=1601
ADDUCT=[M+H]+
EXACTMASS=427.330147595529
FORMULA=N/A
SPLASH=splash10-05fr-3901000000-a533b2b83a4ee88d8910
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
54.18118	961.3
55.05476	2864.3
56.32877	989.2
57.03395	1064.9
57.07042	2102.3
58.62391	1046.8
59.04966	2606.5
66.94612	981.9
67.05463	2339.3
67.92255	983.8
69.03387	2170.4
69.07026	11044.4
71.04941	1585.4
71.08595	2329.2
72.55584	948.4
73.06498	1314.3
74.09671	2725.2
74.60445	922.2
78.05569	1258.6
79.0545	1284.5
81.07019	8821.5
83.04939	1385.4
83.08575	10607.7
85.06499	3711.9
85.10154	1805.8
91.89016	2099.0
93.07011	3702.0
93.47977	1008.7
94.07341	1098.3
94.50605	1086.1
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95.30132	1111.5
97.06502	10182.7
97.10134	4561.7
99.04422	7628.1
99.08057	6035.8
101.05981	3174.6
105.0702	1310.3
107.08571	10412.5
109.06502	4140.3
109.10142	31772.3
110.10472	2161.8
111.0442	2684.1
111.08067	4613.6
111.11709	4304.6
113.05986	6108.7
113.09648	1393.6
114.06329	1712.9
115.0756	4640.5
119.08572	6136.7
119.35697	1207.1
121.10149	13546.0
123.04169	1726.7
123.08072	17470.3
123.11712	22861.8
124.08425	2548.1
124.12029	1853.4
125.06026	1485.7
125.0965	7081.5
126.06759	1168.5
127.07565	1979.9
127.11207	7715.5
129.09122	1361.4
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133.81252	1131.3
135.08072	2100.9
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137.09659	7135.9
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138.13594	1638.1
139.07538	1408.1
139.11221	4331.8
141.09145	2274.1
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145.10159	1736.0
147.11711	4930.9
149.09644	1748.5
149.13284	8954.0
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151.14835	7526.6
153.09123	1670.7
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156.44147	1052.4
159.11732	3397.9
161.1326	3245.1
163.11214	2707.5
163.14835	4709.3
165.09126	2119.9
165.12779	3689.2
165.16451	1450.9
167.10706	2112.6
169.08633	2741.0
169.94141	1090.4
171.10168	1323.8
175.11192	2256.7
175.1485	2637.2
177.16412	3928.8
177.47293	1017.2
179.10716	2210.8
179.14331	2117.8
183.13849	1250.2
189.12817	2023.4
189.16409	1771.1
191.17981	2327.1
193.19604	1499.1
203.14366	1649.0
221.15343	1852.0
221.19012	1589.3
239.20009	1592.6
243.54726	1208.4
243.70119	1372.2
323.29517	3018.9
329.28436	2252.6
334.95676	1327.6
347.29465	7588.9
348.29797	1909.2
349.31079	1661.0
354.27368	1272.3
357.27969	3674.1
365.3056	2845.3
375.28992	8615.7
376.29285	1614.1
382.80957	1419.4
393.26422	2073.5
393.29938	2837.8
394.35199	1442.2
411.30984	4191.7
412.31485	2324.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HMV
PEPMASS=428.337132
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -6.9734; sirius atomic difference: -2C, 1H, 2F, 3N, -4O; buddy atomic difference: -2C, 3H, 1N); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HMV
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HMV
SCANS=1602
ADDUCT=[M+H]+
EXACTMASS=427.329832488264
FORMULA=N/A
SPLASH=splash10-0pyj-6913100000-298eeee753eabd9efe51
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Orbitrap Exploris 120
IONIZATION=ESI
CHROMATOGRAPHY=LC
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55.01786	1154.2
55.05425	7576.5
55.86806	838.9
55.91071	835.0
57.03351	4450.0
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57.0706	856.2
57.67809	894.4
59.04918	5991.3
59.06043	2534.5
59.51555	837.6
60.04447	947.6
63.66586	895.0
64.16669	933.9
67.05424	8827.2
68.75987	861.0
69.03355	1549.0
69.06989	20501.9
70.0733	1450.1
71.04919	3433.8
71.08555	6616.5
71.27449	983.4
72.08081	863.7
73.02843	1545.8
73.04683	11736.9
73.06484	2793.3
75.04414	2417.6
77.38303	888.3
77.95135	858.7
78.69387	897.3
79.05428	2963.0
81.06989	20570.8
82.32169	798.4
83.04913	2486.0
83.08552	23411.1
85.02842	3258.6
85.0648	3753.1
85.10121	4334.0
87.04401	1544.9
87.08059	951.9
89.0597	1837.6
89.56405	871.8
91.05735	11095.4
93.06987	5251.7
95.04918	1355.0
95.0855	27389.3
96.08893	1336.4
97.06477	17808.1
97.10117	15622.3
98.05998	1520.0
98.8951	1218.1
99.04403	8866.9
99.08035	5497.5
100.11216	1771.2
101.05964	7540.1
102.51779	960.6
105.06985	2026.1
107.0855	7950.3
109.06478	6068.9
109.10114	26918.7
109.1035	1235.0
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110.0679	931.0
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111.04399	4366.6
111.0804	7684.3
111.11677	10791.3
112.03961	949.8
113.05969	14975.0
113.08031	808.9
113.09616	1728.6
114.07334	6723.1
114.09143	2557.5
115.07534	3274.9
115.9848	819.9
116.10688	2480.7
117.06978	906.7
117.11029	1072.4
118.71253	892.7
119.08551	5764.7
121.0648	3254.1
121.10118	14898.4
122.1045	1638.8
123.0416	4952.3
123.08042	13217.6
123.11681	15509.8
124.04491	1787.3
124.08382	1284.3
124.12003	1441.5
125.02086	987.2
125.0597	2060.3
125.09602	6756.5
125.13255	3731.1
126.09125	991.4
127.07545	2597.9
127.11167	1407.9
127.68451	880.1
129.09108	1537.5
131.07027	2800.7
133.10115	6015.6
135.08037	2113.8
135.1169	8417.4
137.09608	7939.3
137.13246	7057.5
138.02403	841.3
138.06067	978.6
138.09955	820.9
139.07539	2940.5
139.11168	2979.0
141.09113	3835.4
141.12749	2494.6
142.12267	2161.7
142.15912	2025.5
143.1067	1539.0
143.16255	1195.9
144.10196	2754.7
145.10129	1373.5
147.11681	5170.0
149.04485	5845.7
149.09624	2056.2
149.13246	6928.7
151.11183	3661.7
151.14807	4801.5
153.05473	1120.7
153.09111	1745.9
153.12752	1176.2
155.10675	1984.3
156.13811	1269.9
157.08586	1393.5
157.3145	788.1
159.11673	1308.3
161.0961	1471.0
161.1324	4235.6
163.11214	1060.1
163.14819	2782.8
165.09119	2677.0
165.12741	3168.1
165.16376	3160.5
167.05551	5779.2
169.08595	3831.9
169.15889	950.1
171.10155	1739.8
172.04561	900.9
172.13318	1984.8
173.13223	868.5
175.1118	1641.8
175.14827	3493.7
177.16397	1709.6
179.10663	841.7
179.14302	1838.4
179.17958	1396.7
181.08325	1995.2
181.15915	1110.0
182.08685	1171.1
183.06302	1559.4
184.1698	1742.3
189.12737	1225.9
189.16396	2583.7
190.07147	2634.7
191.17949	1698.5
193.12221	1032.2
193.15883	1396.4
193.19536	2433.3
195.10172	1195.6
195.13809	1381.2
197.07852	2386.8
198.18507	883.4
199.31126	812.3
201.16342	1043.4
202.0777	28736.7
203.0813	2964.7
203.17958	1777.4
205.19504	2046.6
207.10117	1187.2
207.13799	1090.7
207.17421	1887.3
209.07883	1551.4
209.11707	1159.1
212.20111	1448.8
212.98589	962.7
217.19478	2011.9
219.21094	1126.5
221.11501	987.9
221.15338	1317.8
221.19014	1818.0
221.22644	1142.7
223.09425	2204.7
223.16885	1080.0
225.04338	2113.9
228.56439	1039.3
235.20567	1747.9
237.14876	1137.2
238.11311	1230.7
240.23238	1288.4
249.2213	1633.2
255.11998	1307.7
261.22137	1079.4
267.12039	999.7
271.1539	2805.0
277.21588	1148.1
301.28906	11612.2
305.24792	1348.9
309.31519	1510.8
311.29449	5962.1
312.26227	981.4
319.29016	733.7
319.29962	28304.3
320.30289	1392.4
324.98697	1766.6
325.33002	1698.3
329.2836	1046.5
333.27817	2139.8
336.32611	19687.6
337.31021	1902.6
341.01831	3620.3
342.99698	2068.6
347.29419	1478.7
354.33713	4194.0
355.32083	3362.6
359.01447	950.1
359.0285	23205.4
365.30582	1927.1
375.28922	1991.1
382.04456	2676.7
382.3316	1028.7
388.56024	924.1
393.30011	3233.1
393.33694	1284.2
406.6777	1059.5
411.31039	1460.0
420.61105	833.9
428.19724	2279.4
428.23428	6791.2
428.27988	1032.6
428.3139	2380.6
428.33707	1695.7
428.35306	3444.3
428.37311	2880.9
428.38919	8375.6
429.08893	4681.2
429.20911	3462.4
429.26196	1328.3
429.28165	1177.5
429.2999	1450.5
429.3186	26366.9
429.33661	1724.1
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HMW
PEPMASS=428.337302
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -6.9732; sirius atomic difference: -2C, 3H, 1N); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HMW
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HMW
SCANS=1603
ADDUCT=[M+H]+
EXACTMASS=427.330001522304
FORMULA=N/A
SPLASH=splash10-05fs-1912000000-9e7174fd5f12005e55ec
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
79.05441	6908.8
81.07014	26136.1
83.04933	6306.0
83.08579	30882.6
85.06502	8484.9
85.10163	1996.4
89.05988	2054.8
91.05437	4487.5
91.89142	2435.1
93.06994	18624.5
95.04928	3326.0
95.08563	53946.7
97.065	26801.8
97.10128	17250.5
99.04412	14047.8
99.08054	20602.8
100.04716	1942.5
101.05988	15239.9
105.06998	7479.2
107.08566	30932.1
108.08917	3344.7
109.06499	53783.6
109.10134	110513.6
110.10469	4880.0
111.04415	10679.6
111.08051	15423.4
111.11688	18683.7
113.05977	23172.6
113.09629	4909.7
115.07515	9804.8
119.08582	29262.8
120.08858	2356.5
121.06546	2142.9
121.10128	63762.6
121.10993	3693.6
122.10468	4771.5
123.0806	103086.8
123.0881	1707.1
123.11696	44340.6
124.08392	16754.4
124.12015	4452.5
125.05981	4522.6
125.09632	24677.5
125.13229	3584.1
126.1001	3606.8
127.07543	7349.7
127.11198	8851.6
129.05467	2641.3
129.09111	7152.9
131.0856	4999.1
133.10132	26330.4
135.08122	11143.3
135.11691	28847.2
136.12044	4105.7
137.06013	3809.8
137.09622	51692.2
137.13255	14018.5
138.09991	5692.7
139.07564	17682.3
139.11197	18995.2
140.07916	2459.3
140.11566	2661.4
141.09068	18222.2
141.12683	2686.3
143.08669	2488.5
143.10649	10470.6
145.10112	8989.4
146.76912	1785.6
147.08063	2294.6
147.1169	19289.0
149.09628	52201.1
149.13261	34306.5
150.13651	2215.6
151.07608	4737.3
151.11226	12810.7
151.14835	31737.8
153.05415	1849.9
153.09123	9261.8
153.1268	4128.2
155.1069	27945.9
157.0862	3227.9
157.10184	2783.0
157.15973	2023.0
159.1169	15913.4
160.12039	2750.1
161.09534	6379.2
161.13277	18394.4
163.07503	2540.9
163.11176	11812.8
163.1487	14628.5
164.15149	2313.7
165.09209	4258.8
165.12766	14882.9
165.16432	5379.5
167.10637	5205.2
167.14285	5259.2
169.08611	81995.5
169.10071	4126.6
169.12221	3824.0
169.15816	2164.5
171.10167	5196.6
171.11656	5807.0
173.13251	10830.1
174.13522	1983.7
175.11188	4827.4
175.14819	13392.6
177.12724	11607.8
177.16342	10450.8
178.13258	3437.6
179.10699	8506.0
179.14374	13499.2
181.12238	9136.7
181.15907	2939.7
183.10191	4204.5
183.13832	3405.5
185.13295	4476.5
187.14825	11851.1
189.12744	6728.9
189.16408	11209.1
191.1429	6113.7
191.17973	19109.5
193.12218	5113.5
193.15891	9019.5
195.13791	11268.5
195.17432	2396.0
196.40633	2333.7
197.11772	5779.7
197.15408	5639.8
199.14923	3387.8
201.12845	3235.2
201.16367	5146.3
203.12706	4967.4
203.14409	3847.9
203.17926	8674.3
204.13156	2657.6
205.15904	4349.1
205.19482	3819.7
207.13754	3920.3
207.1745	5362.4
209.1351	2296.8
209.15388	7183.7
209.1907	5853.9
211.13354	5788.4
211.16936	2146.4
215.14398	3266.4
215.16357	3533.9
217.15891	4934.6
219.13774	5668.6
219.17484	13668.7
221.15329	3114.5
221.18964	6004.7
223.16951	5052.1
225.18474	3940.2
227.17996	2827.4
227.20152	4269.6
229.19409	3201.1
231.17549	2288.5
231.21085	8554.1
233.15457	3383.3
235.17015	4836.2
237.18549	6299.5
239.20125	3161.4
247.16939	3535.5
249.18475	3894.9
251.16446	3794.5
261.18539	2876.8
263.20309	2934.9
263.23795	2264.5
265.22021	2766.8
273.25745	2259.5
277.22067	2626.0
277.25342	16159.8
279.23352	3676.6
289.18079	4392.2
291.1969	3929.2
291.22977	3312.1
293.21207	2791.5
295.26328	4872.0
299.23688	4731.6
301.25241	5322.2
303.27057	2375.5
305.24698	3926.4
311.23615	2770.7
315.19531	5709.0
315.23102	4709.7
317.24765	5214.7
319.22903	3994.7
319.26346	25376.8
321.20615	21524.7
329.2486	22075.0
329.28406	4141.7
333.24213	4770.9
333.27933	3906.7
335.22269	2504.1
335.25833	8940.9
337.27402	17418.6
347.22119	20692.4
347.25839	50713.6
347.29535	15303.4
353.26978	4279.4
357.27948	11450.6
365.23477	1470.7
365.26834	43282.9
365.3063	5875.9
375.24908	3686.2
375.29044	34735.3
379.24841	41104.4
383.23917	3213.5
383.28006	33481.4
393.2601	2660.5
393.30182	26221.0
411.31326	5302.1
428.33832	26506.8
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HMX
PEPMASS=428.337463
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -6.973; sirius atomic difference: -2C, 3H, 1N; buddy atomic difference: -2C, 3H, 1N); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HMX
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HMX
SCANS=1604
ADDUCT=[M+H]+
EXACTMASS=427.3301633789061
FORMULA=N/A
SPLASH=splash10-0ab9-2913000000-70db8d1cb925e6424738
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
77.70595	1864.9
79.05447	8477.4
81.07014	29170.9
83.0494	5169.1
83.08123	3200.6
83.08578	34780.9
85.06504	13772.0
85.10143	3719.2
88.0754	2090.9
91.05442	7875.9
91.93132	2094.4
93.07	21721.2
95.04906	3182.5
95.08561	62773.8
96.08851	2381.9
97.06493	51189.3
97.10122	24238.6
98.06811	2980.1
99.04411	36795.1
99.08057	20087.9
101.05972	20890.1
105.06999	15320.8
107.08558	42972.3
109.06491	18265.9
109.10132	98163.6
110.10466	6293.8
111.04421	4409.3
111.08054	40050.3
111.11696	15535.9
113.05981	29636.4
113.09615	4030.9
114.06333	2821.7
115.07514	10507.3
117.06979	3333.1
119.08562	27089.5
120.08884	2446.3
121.06464	4143.5
121.1013	65056.3
121.11	3837.9
122.10451	5659.9
123.08054	116460.2
123.11689	57777.2
123.12579	3398.0
124.08374	13430.6
124.12015	3330.6
125.06024	4116.8
125.0961	27826.8
126.09951	2010.7
127.07531	6688.3
127.11181	12163.7
129.05458	7945.3
129.09067	3892.0
131.07062	22468.9
131.08577	6948.0
132.08847	2400.0
133.10127	26451.3
135.08017	7386.7
135.11696	40639.7
137.09624	41281.3
137.13264	18295.9
138.09969	3090.0
139.07541	25202.9
139.11192	18305.0
140.07968	2475.1
141.09074	17809.2
141.12679	2422.0
143.08607	2427.6
143.10686	6652.5
145.10126	6697.8
147.07983	3692.5
147.11684	26850.6
148.12076	2762.1
149.09663	8002.7
149.13268	39969.3
151.07523	4701.4
151.11211	12828.4
151.14841	21161.7
153.09087	10160.4
153.12776	10051.6
155.10693	17928.0
157.08714	2669.8
157.10173	4692.5
157.12283	3464.3
159.11684	17290.5
161.09604	5451.7
161.13303	22218.5
163.07599	3089.2
163.11191	14828.1
163.14824	17597.9
164.15184	4770.0
165.09131	4394.4
165.12778	12076.8
165.16423	3463.6
167.10695	3734.3
167.14314	5590.8
169.0863	16585.2
169.12262	4108.0
171.10161	5624.5
171.11571	3957.0
173.13316	13089.4
175.112	7459.8
175.14844	12451.6
177.12785	10949.4
177.16431	8078.5
179.10735	7440.7
179.14343	10956.7
181.10199	2107.7
181.1228	8740.2
181.15819	4215.9
183.10178	5002.1
183.13808	7400.2
185.13243	3413.5
187.14815	15316.2
189.12744	3941.2
189.16382	16005.3
191.14308	5295.4
191.17882	10021.2
193.12302	10251.6
193.15878	4652.7
193.19539	3885.1
195.11705	1864.2
195.13846	9660.3
196.14331	2636.5
197.11752	3892.5
197.15324	4280.0
199.11201	3342.6
199.14801	4591.3
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203.14386	5091.2
203.17937	10054.6
205.15932	7779.8
205.1954	4462.7
207.1377	3361.1
207.17491	3350.7
209.15401	4092.5
211.13344	5925.5
212.13646	2074.2
215.14342	4042.6
217.15955	4525.8
219.17412	5218.7
221.15427	5179.6
221.19028	7820.7
223.16968	6978.8
229.19592	4439.9
231.17569	2391.9
231.2115	3760.5
233.2258	2283.9
235.17026	5924.7
237.18587	4015.7
239.20006	3359.7
243.20764	2028.8
247.17085	2891.4
247.2045	2513.0
249.18495	3213.6
251.16403	30069.8
263.20081	3582.6
265.2182	2985.6
271.24091	2028.9
277.21799	2504.3
279.23233	3632.0
287.20007	2682.4
291.22931	2874.2
293.20972	3782.0
295.22714	2837.3
301.21451	3307.6
307.26392	4200.8
309.27905	233191.4
315.19595	3119.0
315.23196	4509.3
317.24799	6610.2
319.2626	11105.5
323.22256	11039.0
329.2496	2697.0
329.28436	9140.6
333.24353	6053.9
333.27951	8379.1
335.2229	3299.7
335.25809	12704.1
347.22183	8605.2
347.25784	7830.1
347.29434	29527.3
351.25208	3306.3
351.29047	3138.9
353.26947	8386.0
357.27872	16872.6
365.26657	10763.5
365.30719	9001.5
374.3165	6907.3
375.29019	52950.3
393.30093	46261.0
411.31012	3951.6
428.37439	73215.1
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HMY
PEPMASS=428.337412
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -6.9731; sirius atomic difference: -2C, 3H, 1N); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HMY
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HMY
SCANS=1605
ADDUCT=[M+H]+
EXACTMASS=427.330111697832
FORMULA=N/A
SPLASH=splash10-0ab9-1911000000-c31466634b4bee6214be
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
75.04433	5954.8
79.05453	16190.5
79.20902	1948.6
81.03359	5185.7
81.07015	29295.7
82.07337	1813.6
83.04934	11163.2
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85.02853	5808.1
85.06498	12001.2
85.10149	2753.5
87.04427	4397.3
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91.05441	14698.1
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93.07001	28907.2
95.04926	17082.4
95.08567	57551.5
96.08892	1928.5
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97.10132	13255.2
98.06802	2822.0
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100.08382	3619.9
101.0598	25496.1
101.23917	2146.7
105.07001	19749.4
107.04923	9369.0
107.08569	43745.2
108.08884	2756.1
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109.06497	49292.2
109.10133	107019.3
109.16731	2114.2
110.10448	4756.0
111.04413	18449.2
111.08053	23972.8
111.11702	14171.6
113.05974	27245.3
113.09622	5863.5
114.09933	2029.4
115.03925	3159.5
115.07558	16939.5
117.05491	5505.8
117.06996	11399.7
119.08571	32144.6
120.08907	5319.0
121.06497	28548.9
121.1013	63329.1
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122.10476	6550.2
123.04436	3429.1
123.08059	77738.5
123.11694	43200.6
124.08392	12564.8
124.12005	2657.0
125.06005	9961.3
125.09626	28134.9
125.13236	3570.9
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129.05473	11259.8
129.07013	7299.6
129.09102	6711.2
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133.06483	7506.9
133.0862	2497.0
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134.10429	2490.7
135.04417	2758.2
135.08049	18255.0
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137.06017	9874.8
137.09627	46208.2
137.13287	11688.6
138.09898	3624.3
139.0755	32569.8
139.11166	21774.1
140.07922	5176.5
140.1153	2325.6
141.05469	2703.6
141.07053	3208.7
141.09096	15329.0
141.12823	3876.6
143.07039	4762.4
143.08551	8105.7
143.10696	8681.0
145.06505	2994.1
145.08607	3122.4
145.10138	13771.5
147.08087	11774.9
147.11688	37641.8
149.05992	15267.4
149.09671	24263.6
149.13281	36637.0
150.13504	2063.2
151.07584	13448.4
151.11212	15083.8
151.14844	20765.5
153.05458	2631.1
153.09148	19527.1
153.12785	6234.9
155.07205	4061.7
155.08592	6093.2
155.10698	26018.5
157.0663	2043.2
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333.20645	4333.6
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335.25864	7283.4
337.27505	8611.5
339.27014	2611.1
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343.2269	10098.5
347.18686	3890.9
347.22113	9303.5
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351.25201	3959.8
351.29007	4352.3
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357.24066	4629.4
357.27985	10984.9
361.11591	6569.2
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361.27441	2629.0
365.2688	28934.8
365.30682	5537.1
375.29132	34547.4
379.20975	5606.9
379.24908	12507.3
383.2804	20567.9
392.24765	10996.3
393.26096	5399.5
393.30429	22399.0
411.31577	5229.9
428.24634	4377.0
428.33524	11630.4
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HMZ
PEPMASS=428.374044
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -6.9365; sirius atomic difference: -6C, 3H, 1B, 6N, -2O; buddy atomic difference: -1C, 7H, 1N, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HMZ
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HMZ
SCANS=1606
ADDUCT=[M+H]+
EXACTMASS=427.3667442
FORMULA=N/A
SPLASH=splash10-0040-1975400000-1d8d954019f724a266bd
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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833.26849	20.0
833.37177	20.0
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853.98901	108.0
859.73938	20.0
863.21753	20.0
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907.39484	260.0
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952.33704	20.0
1002.26434	20.0
1048.89026	20.0
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1607.37207	20.0
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1676.73145	20.0
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1714.77112	20.0
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1772.78979	20.0
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1815.36108	20.0
1821.44885	20.0
1849.33716	20.0
1864.41675	20.0
1865.04346	20.0
1979.88049	20.0
1995.69531	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HN0
PEPMASS=429.088784
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -6.2217); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HN0
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HN0
SCANS=1607
ADDUCT=[M+H]+
EXACTMASS=428.081484067699
FORMULA=N/A
SPLASH=splash10-0ab9-4923100000-d485e116b811f7781b78
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Orbitrap Exploris 120
IONIZATION=ESI
CHROMATOGRAPHY=LC
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57.0336	1092.6
57.06994	1201.2
59.04914	1676.4
59.06044	1526.1
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64.01575	442.9
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69.03352	1077.8
69.04475	1636.0
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69.07099	574.9
70.07323	697.3
70.68065	361.7
71.0491	2162.5
71.08562	1254.5
73.04681	11505.5
73.0648	993.6
73.11219	316.3
73.91545	326.2
74.09651	819.1
74.29525	332.9
74.41244	391.9
77.98788	326.8
78.46483	346.5
79.05431	1394.9
80.02328	606.0
81.03111	501.6
81.06987	4873.1
81.25617	334.3
83.04914	1642.7
83.08553	7416.1
84.08884	330.3
85.02843	1424.0
85.06477	2544.1
85.10117	739.7
87.04408	482.9
87.20972	330.6
89.66534	336.3
91.05453	470.5
91.05735	12025.4
91.05918	525.1
91.31384	409.4
93.06984	2459.2
94.7429	396.7
95.04917	1585.6
95.08551	10278.6
96.08892	1196.1
97.06476	10281.9
97.10115	3388.0
97.72491	436.4
98.06815	998.5
99.04402	5276.3
99.08044	2960.8
100.04739	418.9
100.08373	405.7
100.11211	1404.1
101.05967	3998.0
103.03916	408.2
105.0699	1026.5
107.08548	4443.2
108.08884	782.8
109.06478	4868.3
109.10117	11535.1
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111.04404	3111.6
111.08036	4190.3
111.11685	2490.8
112.04751	637.5
113.05965	7667.8
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121.06486	705.4
121.10114	6794.1
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122.10457	559.2
123.04161	11873.0
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123.08039	11403.5
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125.02085	861.3
125.05971	2113.2
125.09609	3336.7
125.13238	626.2
127.0387	496.8
127.07536	2689.0
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128.1434	465.6
129.09116	362.5
131.07014	712.4
131.08569	499.8
131.08864	525.3
133.10124	2390.1
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136.12006	384.3
137.05719	3388.1
137.05952	452.6
137.0961	3713.1
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138.09949	668.8
138.13596	355.7
139.07549	1857.6
139.11179	1795.4
141.05469	395.3
141.09117	1758.1
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147.08057	619.8
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149.09616	1304.8
149.13251	3278.8
151.07574	828.3
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151.14813	3140.7
152.15155	687.9
153.05493	483.2
153.09108	1401.1
153.12747	1084.4
155.10675	1200.9
157.08597	828.6
157.1011	531.8
157.12273	340.6
159.11694	1439.5
159.81442	316.3
161.09621	445.4
161.13235	2144.8
163.11166	1670.8
163.14809	2043.4
164.08095	404.3
165.05199	481.3
165.09116	1098.7
165.12753	1553.1
165.16383	1161.3
167.05544	7898.6
167.1067	1147.3
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171.10175	684.3
171.11697	508.2
173.13252	1203.6
175.11194	1066.1
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177.09123	367.2
177.12727	833.1
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179.06786	1848.4
179.10519	427.1
179.14304	1163.0
181.08334	3600.1
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183.06291	2032.2
183.10191	503.0
187.14793	544.4
188.15173	370.9
189.16399	993.6
190.07143	2473.4
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191.17944	984.2
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193.08327	2121.0
193.12228	1365.1
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193.19479	407.5
195.09941	1319.0
195.13782	707.0
197.07846	3292.5
197.11737	326.0
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199.14857	433.0
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201.12796	489.6
202.0777	13177.3
203.08105	1493.3
203.08612	543.5
203.17923	984.4
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207.08676	683.2
207.09912	1829.8
207.17438	613.2
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211.09425	1088.4
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218.16154	374.0
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221.11472	759.5
223.09407	4264.5
223.13112	671.1
225.04314	2596.8
225.07346	1337.9
225.11185	407.1
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228.56212	785.6
229.1951	497.2
235.09462	336.2
235.13058	628.2
237.10966	1932.3
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238.08186	380.5
239.06808	439.9
239.089	818.1
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253.14142	647.7
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283.11536	1129.9
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295.15234	494.4
297.1308	985.1
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309.13153	470.0
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315.14761	387.4
319.29993	621.3
323.29465	695.4
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329.28384	578.8
333.24271	419.5
335.25888	598.2
341.01785	4832.2
341.15726	1727.8
342.99719	2782.0
347.29462	2144.7
348.26221	420.2
348.29828	1468.3
351.25238	455.1
355.13675	492.5
355.17313	702.5
357.27899	450.3
358.28232	670.4
359.01401	583.2
359.02859	28692.0
360.02844	1111.1
365.30438	674.7
375.28973	2811.0
376.293	1141.5
382.04449	4348.1
383.04617	542.2
393.24222	457.1
393.29993	1659.4
394.30298	1087.8
397.1842	543.2
399.06012	1015.1
411.25424	742.2
411.28998	491.2
411.31061	797.0
428.37341	4241.8
429.08896	6653.6
429.15225	2192.2
429.17255	3761.2
429.19086	539.8
429.20963	9396.9
429.22702	834.4
429.24551	2500.0
429.2619	2762.4
429.28232	879.2
429.2988	1385.9
429.31894	2033.0
429.33676	931.9
429.37668	2767.4
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HN1
PEPMASS=429.229858
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -6.0806; sirius atomic difference: -3C, -13H, 1F, 4N, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HN1
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HN1
SCANS=1608
ADDUCT=[M+H]+
EXACTMASS=428.222558398438
FORMULA=N/A
SPLASH=splash10-03di-0027910000-5b2c487fd831ea64ef83
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
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121.10318	14.6
122.9288	8.5
123.96085	4.2
124.58917	13.4
127.10231	12.5
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130.07047	29.0
132.00655	7.4
133.14764	29.0
135.1889	11.6
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138.97916	27.2
140.06744	17.1
141.12218	22.3
142.5388	14.4
143.21965	79.2
144.18932	4.2
145.3605	13.6
147.07938	34.3
148.17319	13.9
149.26306	13.8
150.11081	13.2
151.03897	39.2
152.43887	20.9
153.12361	14.1
154.09543	38.3
155.13086	61.5
156.06357	18.6
157.13048	23.4
158.35825	9.1
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160.09146	28.8
161.09067	13.6
162.16966	9.0
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164.14288	20.6
165.12213	18.3
167.23816	68.6
168.16722	11.2
169.10367	25.5
170.21527	13.3
171.11499	11.8
172.34537	3.8
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174.32343	28.3
175.12003	36.4
177.1515	24.2
178.2326	3.6
179.12648	30.9
180.02348	55.3
181.17944	66.1
182.13101	51.0
183.12051	65.3
184.10861	11.5
185.0285	50.8
186.13145	22.2
187.12543	33.2
188.94019	68.0
191.14409	75.6
192.06732	31.2
193.12941	43.3
194.18759	9.3
195.1373	14.6
196.18033	26.2
197.17656	71.8
198.08768	60.9
199.08002	77.0
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202.26463	6.2
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204.13995	39.7
205.13571	48.0
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207.10123	42.6
209.12317	33.3
210.19598	20.7
211.30405	60.5
212.49696	26.2
213.18961	76.6
213.98953	10.7
215.17905	33.8
216.14143	30.1
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218.15894	17.3
219.21036	63.3
220.11151	52.1
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222.20615	51.8
223.22809	55.5
224.24115	9.4
225.24168	129.9
226.2363	199.8
227.27548	64.6
228.52325	23.1
229.94318	35.5
231.23453	51.6
232.1792	17.6
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234.19589	14.3
235.34723	27.9
236.7121	26.4
238.11627	43.6
239.12567	71.1
240.21121	26.4
241.20294	16.2
242.22589	42.7
243.37466	42.7
244.23322	45.8
245.14987	59.3
246.08701	3.6
247.32184	88.3
248.22867	50.2
249.13147	54.0
250.22476	14.6
251.22934	38.1
252.46893	54.9
253.25504	25.5
254.24945	218.2
255.20715	49.8
256.09668	45.5
257.15329	27.3
258.21658	20.0
259.30325	67.0
260.36047	7.1
261.21945	70.3
262.16873	36.9
263.23099	91.6
264.10315	19.9
265.10727	47.2
266.05881	52.7
267.20334	48.6
268.1098	30.7
269.21985	70.9
270.15143	47.1
271.11841	62.7
272.01089	50.1
273.216	102.2
274.23358	28.6
275.11343	61.9
276.1994	18.2
277.25912	34.1
278.17642	15.2
279.18243	79.6
280.35303	38.9
281.1958	160.6
282.20804	149.7
283.14954	136.7
284.0621	21.4
285.12741	130.2
286.3591	94.2
287.23038	77.4
288.2706	80.6
289.22266	41.2
290.25449	46.4
291.09647	31.6
292.21802	26.3
293.31363	82.7
294.17712	56.1
295.09265	107.9
296.11859	23.1
297.19955	83.7
298.23758	13.9
299.24823	83.6
300.38242	103.4
301.29868	91.4
302.20221	119.0
303.28098	191.3
304.11209	16.5
305.26706	48.8
306.30005	34.3
307.34781	32.5
308.33847	9.8
308.98938	98.4
310.26089	44.2
311.20551	77.0
312.18094	31.3
313.21494	71.2
314.23712	61.0
315.20584	35.7
316.34543	46.2
317.27127	76.4
318.47928	111.5
319.24698	30.7
320.12134	8.9
321.29416	89.8
322.34824	16.2
323.29272	90.7
324.15466	46.0
325.25021	65.3
326.22363	83.6
327.22473	31.9
328.26022	59.6
329.27969	96.6
330.19708	53.6
331.147	173.2
332.10651	96.4
333.34741	124.7
334.11887	104.5
335.32343	173.5
336.41434	102.9
337.18289	85.9
337.99417	33.9
339.16397	156.4
340.12485	61.9
341.05963	274.1
342.04303	165.4
343.23184	87.7
344.00082	57.5
345.09763	79.9
346.13373	66.7
347.29019	80.5
348.36084	96.4
349.17892	83.9
350.17731	88.0
351.29773	130.9
352.26678	112.8
353.12289	232.2
354.17657	112.2
355.20605	104.8
356.17969	96.9
357.19052	170.4
358.10385	124.5
359.17862	180.6
360.18796	43.8
361.47208	66.7
362.34995	30.1
363.65729	149.8
364.52292	40.1
365.28256	167.1
366.17511	116.7
367.02496	195.3
368.25607	144.8
369.16125	373.4
370.18179	339.0
371.13199	348.3
372.10425	174.1
373.30377	153.6
374.25018	64.5
375.22012	186.6
376.13379	230.9
377.22729	470.0
378.4429	16.3
379.31656	51.7
380.14664	104.7
381.34781	75.1
382.53015	144.2
383.23227	647.6
384.14914	370.6
385.06293	312.9
386.1142	403.9
387.08826	91.0
388.06787	139.5
389.05258	82.0
389.83691	89.1
391.29654	112.9
392.45517	116.4
393.31265	633.9
394.26675	696.7
395.17493	1509.2
396.53067	66.8
397.2894	156.5
398.3736	148.4
399.35345	170.5
400.29593	143.2
401.43555	1138.0
402.35388	561.4
403.4552	170.3
404.49561	44.8
405.80219	71.8
406.7381	281.8
407.7879	412.1
408.89111	162.1
410.20908	218.4
411.19244	2797.5
412.14108	2880.8
413.17447	1094.4
414.10431	231.3
414.9025	200.1
415.7345	42.7
416.4888	315.3
417.20773	132.8
418.31833	480.3
419.25845	386.5
420.39807	1422.6
421.30289	1012.7
422.12836	620.7
423.0816	706.7
424.19177	215.2
426.83667	13.9
427.95261	16.5
428.82285	78.1
429.95868	76.7
431.16891	26.9
432.42548	7.4
434.99091	12.7
436.96667	74.3
438.39862	14.6
439.53519	60.8
440.84177	72.2
441.94397	44.9
443.05573	112.3
444.34622	21.1
445.53265	16.3
446.66113	60.4
447.92377	135.4
448.86371	9.5
449.82599	72.3
452.48831	74.4
454.17615	102.6
457.39969	18.5
458.17062	142.6
459.97601	164.9
461.00165	21.8
462.35641	7.0
464.10632	28.1
465.36804	33.7
466.42749	38.6
467.38812	23.4
468.12888	96.2
470.02823	42.7
472.44989	25.5
473.64651	37.8
476.41907	187.1
477.504	60.3
478.25217	7.2
480.46124	69.9
485.13525	7.5
486.26108	37.3
487.04764	67.2
488.3418	9.5
489.33377	58.2
491.35434	90.0
492.35434	15.6
493.52786	85.2
494.67419	90.8
496.35364	51.3
497.39062	34.9
498.49484	41.6
499.20419	74.6
500.32693	87.2
502.09827	47.8
503.0687	47.8
504.44394	37.0
505.34406	4.3
506.22415	9.2
507.61337	45.5
510.44794	11.8
511.38644	8.5
512.19226	28.8
513.23157	29.3
514.17145	62.0
515.69464	43.5
517.30719	23.6
518.45612	2.7
520.53931	46.6
522.09943	74.4
522.83258	32.3
524.27979	17.3
526.41925	55.5
530.34863	13.9
531.67041	53.2
532.51276	6.9
533.78021	16.9
536.35736	16.9
537.26013	6.2
538.9812	96.0
540.6106	49.3
542.45142	15.3
543.56689	6.2
544.46606	3.3
545.36731	25.5
549.76947	66.3
550.37756	6.2
552.10101	48.5
552.84924	38.0
553.52545	50.5
555.20477	16.0
558.27423	12.9
559.3432	11.0
561.63354	47.2
562.47937	9.5
563.46838	4.8
564.41571	9.0
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567.40912	11.0
571.30823	18.9
572.26361	5.7
573.57092	57.4
574.43701	18.6
576.36322	10.9
577.388	537.3
578.42963	153.2
579.63806	96.0
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587.25684	75.2
588.54803	6.0
589.27155	6.1
590.44879	16.8
591.53552	7.8
592.95044	39.5
594.39874	32.3
595.36841	11.6
596.62555	20.8
597.7616	8.5
598.53192	19.6
599.47888	168.0
600.54083	28.9
602.4787	4.1
603.44647	7.7
604.4928	11.8
609.70667	7.8
611.5014	25.6
612.25549	32.6
614.37567	18.2
615.56415	31.8
616.34845	3.7
617.34186	26.2
618.55774	5.4
619.51575	13.2
620.56006	7.3
621.5174	11.8
622.35773	30.4
623.84656	4.4
624.59918	8.1
626.2016	18.2
629.39191	2.7
631.3634	14.1
633.03687	5.7
634.35748	27.4
637.45776	5.1
639.38824	32.1
641.1264	14.3
643.38147	9.1
645.36774	6.2
652.3045	3.8
655.48938	2.8
657.25629	7.1
658.11914	13.0
662.03107	9.2
668.31915	3.0
669.38232	7.7
670.46368	9.6
673.20422	6.7
675.56006	9.3
676.55945	45.2
677.54608	15.5
679.5061	9.8
680.4425	6.8
682.42834	17.9
684.36957	22.6
688.39325	108.7
689.46838	67.8
691.47528	18.3
692.37488	31.3
693.51221	27.8
694.4306	29.1
695.36407	4.2
698.45648	2.4
699.31451	13.9
703.73499	11.1
705.62524	10.9
710.43079	22.1
711.46057	19.1
712.51416	28.3
714.6366	18.5
715.48199	4.3
716.50623	10.7
725.38763	19.9
727.42535	3.9
728.64282	4.4
729.67395	9.8
731.44202	7.0
740.24286	11.6
745.67499	7.4
748.44165	4.1
755.37756	7.8
756.93402	17.4
768.00946	13.3
770.70398	6.7
771.99506	9.3
775.4903	7.6
795.13788	3.9
804.45099	8.9
805.63104	18.1
809.51648	3.2
811.01105	33.3
835.48383	14.2
837.32111	53.4
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HN2
PEPMASS=429.298709
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -6.0118; sirius atomic difference: 1C, -2H, -1O; buddy atomic difference: 1C, -2H, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HN2
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HN2
SCANS=1609
ADDUCT=[M+H]+
EXACTMASS=428.2914095
FORMULA=N/A
SPLASH=splash10-02cr-0695800000-585ed491f7e062bbfc9b
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
78.1883	20.0
81.30566	20.0
82.07651	416.0
82.20985	20.0
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95.05389	168.0
95.0825	204.0
96.56587	76.0
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105.07161	144.0
106.05	244.0
106.07252	224.0
107.04731	144.0
107.08516	236.0
109.06486	664.0
109.09928	560.0
110.07143	152.0
111.04135	212.0
111.08091	1356.0
111.11887	196.0
113.05968	220.0
113.0954	212.0
116.79758	20.0
117.07275	228.0
120.06656	40.0
121.06633	168.0
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123.08052	168.0
123.11884	248.0
123.51318	20.0
125.09353	176.0
126.09165	196.0
129.09174	232.0
129.42172	60.0
131.41508	112.0
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133.10152	184.0
134.09735	212.0
135.11423	164.0
135.36189	192.0
136.86717	20.0
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137.13477	188.0
139.11139	212.0
141.08798	340.0
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143.08516	244.0
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144.06471	144.0
144.0838	272.0
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145.09865	256.0
147.11542	704.0
148.04572	188.0
148.12314	208.0
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151.07494	220.0
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153.80693	20.0
155.09354	260.0
155.87253	20.0
157.09979	628.0
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163.11049	544.0
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185.13797	404.0
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189.16298	564.0
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191.14494	204.0
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199.14531	156.0
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242.19618	144.0
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HN3
PEPMASS=429.302577
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -6.0079; sirius atomic difference: -5C, -2H, 4N); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HN3
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HN3
SCANS=1610
ADDUCT=[M+H]+
EXACTMASS=428.29527717
FORMULA=N/A
SPLASH=splash10-0059-0455900000-5ec6059a754103b8f4f5
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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616.30249	15.0
718.4671	33.0
END IONS

BEGIN IONS
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PEPMASS=429.318176
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=28.233
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -5.9923; buddy atomic difference: -6C, -2H, 6N, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HN4
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HN4
SCANS=1611
ADDUCT=[M+H]+
EXACTMASS=428.31087627
FORMULA=N/A
SPLASH=splash10-0005-6933000000-1edcf535a7a70b84fc07
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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511.14291	175.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HN5
PEPMASS=429.318539
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -5.992; sirius atomic difference: -6C, -2H, 6N, -1O; buddy atomic difference: -6C, -2H, 6N, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HN5
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HN5
SCANS=1612
ADDUCT=[M+H]+
EXACTMASS=428.31123932
FORMULA=N/A
SPLASH=splash10-004i-0564900000-b0f96807dd19e52c7557
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
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PEPMASS=429.319744
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=31.0
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FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -5.9908; sirius atomic difference: -6C, -2H, 6N, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HN6
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HN6
SCANS=1613
ADDUCT=[M+H]+
EXACTMASS=428.3124435
FORMULA=N/A
SPLASH=splash10-056r-0539300000-ff05c331da7a9eb4008d
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
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IONIZATION=ESI
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END IONS

BEGIN IONS
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -5.9906; sirius atomic difference: -2C, 2H, 1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HN7
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HN7
SCANS=1614
ADDUCT=[M+H]+
EXACTMASS=428.31258392
FORMULA=N/A
SPLASH=splash10-004i-0549300000-e47284fcf2e99d4513a1
MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
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END IONS

BEGIN IONS
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
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ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
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DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HN8
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1952.01294	20.0
1955.06226	20.0
1959.52173	20.0
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1990.9873	20.0
2001.88733	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HN9
PEPMASS=429.320189
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -5.9903; sirius atomic difference: -5C, -1H, 1B, 1F, 3N, -1O; buddy atomic difference: -2C, 2H, 1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HN9
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HN9
SCANS=1616
ADDUCT=[M+H]+
EXACTMASS=428.31288903
FORMULA=N/A
SPLASH=splash10-004i-0579800000-b62d97c2ced2cc05e631
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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137.11789	172.0
137.66786	20.0
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139.38309	20.0
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HNA
PEPMASS=429.321341
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -5.9892; sirius atomic difference: -2C, 3H, -1O, 1P); potential ISF; spectral match to CCMSLIB00004713706, (1S,2R,5R,6R,10R,13S,15S)-5-[(2R,3E,5R)-5,6-dimethylhept-3-en-2-yl]-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.0�,?.0�,?.0�?,�?]nonadec-18-en-13-ol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HNA
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HNA
SCANS=1617
ADDUCT=[M+H]+
EXACTMASS=428.314040665014
FORMULA=N/A
SPLASH=splash10-0592-5901000000-b2cabc62db6b4b91cce6
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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81.2067	1081.5
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87.04417	3368.4
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199.14769	2724.2
199.16815	1279.2
229.1951	1418.2
245.22552	1246.9
311.27359	4887.2
329.28442	3819.8
347.29337	11810.1
375.28885	3797.1
393.29919	3717.9
429.25809	2825.0
429.30658	3797.4
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HNB
PEPMASS=429.322086
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -5.9884; sirius atomic difference: -2C, 2H, 1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HNB
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HNB
SCANS=1618
ADDUCT=[M+H]+
EXACTMASS=428.314786334632
FORMULA=N/A
SPLASH=splash10-055b-4923100000-c09025365f9ab1fa12ca
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive HF-X
IONIZATION=ESI
CHROMATOGRAPHY=LC
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96.08948	7042.4
97.06528	16966.7
97.10165	55950.6
99.04453	4558.5
99.08086	7305.3
101.06015	5233.5
101.35394	2730.6
103.05753	3518.4
105.07042	10432.5
107.08589	40027.0
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113.06008	10103.2
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367.28375	35276.4
371.16299	21108.7
379.32126	21126.5
380.32584	4692.2
381.2999	29926.1
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393.27722	3507.5
397.27347	6825.7
397.30945	3155.9
399.28674	3411.5
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427.32019	9223.4
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428.28809	6677.0
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428.35388	4393.9
428.42657	6973.0
429.08795	9826.7
429.26202	4441.5
429.29611	27806.5
429.32275	44398.9
429.3732	8705.8
430.24777	4114.0
430.29538	5678.2
430.32401	14934.9
430.44083	6257.5
431.18106	4325.8
431.25577	5012.1
431.31519	14534.9
431.35153	13086.4
431.38452	4021.8
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HNC
PEPMASS=429.333431
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -5.9771; sirius atomic difference: -3C, 2H, 2N); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HNC
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HNC
SCANS=1619
ADDUCT=[M+H]+
EXACTMASS=428.32613102
FORMULA=N/A
SPLASH=splash10-004i-1795800000-1587be5d44aba2f80555
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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2002.94849	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HND
PEPMASS=429.33436
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -5.9761; buddy atomic difference: 2C, 2H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HND
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HND
SCANS=1620
ADDUCT=[M+H]+
EXACTMASS=428.32706031
FORMULA=N/A
SPLASH=splash10-004i-0888900000-fc5ca71b8e417eceb9d2
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HNE
PEPMASS=429.334507
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -5.976; sirius atomic difference: -3C, 2H, 2N; buddy atomic difference: 2C, 2H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HNE
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HNE
SCANS=1621
ADDUCT=[M+H]+
EXACTMASS=428.32720731
FORMULA=N/A
SPLASH=splash10-0059-1697700000-4a6d13c8bf0700618094
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
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PEPMASS=429.33509
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -5.9754; sirius atomic difference: -3C, 2H, 2N; buddy atomic difference: 2C, 2H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HNF
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HNF
SCANS=1622
ADDUCT=[M+H]+
EXACTMASS=428.32779001
FORMULA=N/A
SPLASH=splash10-01t9-0786900000-ce131147521b8b9e222d
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HNG
PEPMASS=429.335296
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -5.9752; sirius atomic difference: -3C, 2H, 2N; buddy atomic difference: 2C, 2H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HNG
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HNG
SCANS=1623
ADDUCT=[M+H]+
EXACTMASS=428.32799584
FORMULA=N/A
SPLASH=splash10-01u0-1798800000-75d6454e5f27ea2a9f90
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
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1860.1272	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HNH
PEPMASS=429.335582
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -5.9749; sirius atomic difference: 2C, 2H, -2O; buddy atomic difference: 2C, 2H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HNH
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HNH
SCANS=1624
ADDUCT=[M+H]+
EXACTMASS=428.32828159
FORMULA=N/A
SPLASH=splash10-004i-0797700000-a479c5a535aa88028cd1
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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1967.39172	20.0
END IONS

BEGIN IONS
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PEPMASS=429.335773
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -5.9747; sirius atomic difference: 2C, 2H, -2O; buddy atomic difference: 2C, 2H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HNI
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HNI
SCANS=1625
ADDUCT=[M+H]+
EXACTMASS=428.32847342
FORMULA=N/A
SPLASH=splash10-0059-0797800000-e9d6eb51c32566ddcd95
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HNJ
PEPMASS=429.335884
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -5.9746; sirius atomic difference: 2C, 2H, -2O; buddy atomic difference: 2C, 2H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HNJ
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HNJ
SCANS=1626
ADDUCT=[M+H]+
EXACTMASS=428.32858395
FORMULA=N/A
SPLASH=splash10-00xs-0943100000-892c6e3a00409951b418
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
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END IONS

BEGIN IONS
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HNK
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HNK
SCANS=1627
ADDUCT=[M+H]+
EXACTMASS=428.32859685
FORMULA=N/A
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MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HNL
PEPMASS=429.335846
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -5.9747; buddy atomic difference: 2C, 2H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HNL
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HNL
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FORMULA=N/A
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MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HNM
PEPMASS=429.335976
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -5.9745; sirius atomic difference: 2C, 2H, -2O; buddy atomic difference: 2C, 2H, -2O); potential ISF; spectral match to CCMSLIB00004713705, (1S,2R,5R,6R,10R,13S,15S)-5-[(2R,3E,5R)-5,6-dimethylhept-3-en-2-yl]-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.0�,?.0�,?.0�?,�?]nonadec-18-en-13-ol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HNM
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HNM
SCANS=1629
ADDUCT=[M+H]+
EXACTMASS=428.32867584
FORMULA=N/A
SPLASH=splash10-076v-0921000000-9ee814220f413f4b4653
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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347.29929	62.0
349.26556	71.0
351.25632	99.0
353.28659	56.0
353.30722	64.0
361.34906	90.0
366.31354	33.0
367.30383	83.0
369.26605	86.0
369.29868	27.0
369.33197	62.0
370.32895	74.0
375.23474	54.0
375.31241	61.0
377.32458	47.0
381.35049	69.0
385.3027	51.0
393.26477	57.0
393.31345	802.0
393.47095	65.0
394.31995	205.0
395.33432	109.0
397.34158	93.0
401.33252	73.0
406.94861	51.0
411.3252	708.0
411.56033	66.0
412.32663	194.0
412.77249	49.0
413.30984	50.0
427.2912	91.0
428.41434	58.0
429.28702	63.0
429.33759	478.0
430.16504	95.0
430.33386	150.0
431.36185	78.0
431.66354	34.0
438.18997	35.0
521.46912	29.0
534.34271	27.0
540.25031	36.0
608.34894	27.0
828.93945	30.0
1057.04565	142.0
1575.60168	50.0
1874.5376	72.0
1927.63452	93.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HNN
PEPMASS=429.338057
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -5.9724; sirius atomic difference: 2C, 2H, -2O; buddy atomic difference: 2C, 2H, -2O); potential ISF; spectral match to CCMSLIB00004713705, (1S,2R,5R,6R,10R,13S,15S)-5-[(2R,3E,5R)-5,6-dimethylhept-3-en-2-yl]-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.0�,?.0�,?.0�?,�?]nonadec-18-en-13-ol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HNN
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HNN
SCANS=1630
ADDUCT=[M+H]+
EXACTMASS=428.330756584755
FORMULA=N/A
SPLASH=splash10-055b-2910000000-90b01e987b1e857cd30e
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
78.48351	3104.9
79.05447	25634.1
81.07014	92934.5
81.07486	6093.3
83.04954	5670.5
83.08567	22038.6
85.065	59603.1
91.0542	18653.8
93.06423	5655.0
93.07005	84044.0
94.39227	2747.7
95.04939	9953.0
95.08567	168277.8
97.06477	18514.0
97.10116	19805.5
99.04422	14910.4
99.08058	15500.0
105.07005	53485.3
107.0857	154814.8
109.06489	25327.3
109.10136	162574.3
111.04387	3250.7
111.08042	31671.6
111.11684	10668.2
113.09612	9484.0
117.06998	5371.7
119.08578	69451.6
121.06483	7029.4
121.1013	108986.0
121.11006	5954.6
123.07213	4089.9
123.08067	49687.5
123.11697	52735.6
125.05991	6882.5
125.09629	180811.1
127.0751	3784.1
127.11188	5712.1
129.06982	4056.8
131.08591	29490.5
133.10132	76690.8
135.08032	19576.1
135.11696	67819.8
137.0959	14842.0
137.1326	13223.6
139.07579	3410.5
139.11229	18495.8
141.09093	13056.8
143.08559	10061.4
145.10135	40863.2
147.0808	8482.6
147.11703	77058.8
147.7603	3122.8
149.09624	30834.0
149.12149	5888.6
149.13283	73081.8
151.07529	5210.1
151.11198	14039.8
151.14781	7636.0
152.49376	2572.3
153.09055	6550.1
155.10704	6021.0
157.10123	14507.3
159.11713	49030.5
161.09621	8859.9
161.13269	55358.6
163.11206	14593.9
163.1481	27941.9
165.0912	4495.7
165.12772	8627.5
167.10684	10596.5
167.14421	2987.8
169.10077	6278.5
169.12251	6754.1
169.85205	2979.8
171.11713	20610.8
173.09601	5526.6
173.11893	4898.5
173.13278	39663.8
175.11201	10367.6
175.14847	24341.9
177.12744	14039.9
177.16336	14396.9
179.07045	37138.8
179.17944	3812.9
181.1218	4625.9
183.11678	5935.9
185.13251	11105.5
187.11217	4299.9
187.14824	22747.2
189.12766	71229.4
189.16362	24879.1
191.10667	3670.2
191.14366	24825.0
191.17935	6354.4
193.12196	5929.8
195.1377	3114.6
197.08052	7897.3
199.14787	13170.2
201.16391	19988.6
203.14413	6707.4
203.1799	28946.4
204.98233	3693.1
205.12271	4444.4
207.06537	30224.1
207.13861	18260.6
207.17453	7677.2
209.15327	18085.7
211.14944	4872.7
213.16457	7912.6
215.17972	13666.3
217.15834	8055.1
217.19518	24019.0
219.17368	3277.8
219.21082	5906.6
223.16963	3990.3
225.07639	4325.7
227.18013	7310.6
229.1958	6037.1
233.19083	4533.5
235.20702	3595.3
241.19534	5490.2
243.17581	3738.2
255.21133	8497.4
256.67502	3143.1
271.24167	6989.7
273.22144	4746.4
273.25592	4215.5
281.13837	4078.3
291.23334	4561.5
311.2724	7688.6
317.24881	3949.8
329.28458	13629.6
330.67072	3119.0
347.29593	7931.7
393.31668	6790.4
403.89294	2763.1
411.32776	20395.7
429.29138	24323.2
429.34058	15548.2
447.34818	6323.9
448.35138	3272.7
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HNO
PEPMASS=429.357797
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -5.9527; sirius atomic difference: -1C, 6H); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HNO
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HNO
SCANS=1631
ADDUCT=[M+H]+
EXACTMASS=428.350496636567
FORMULA=N/A
SPLASH=splash10-0002-6908000000-008defbf0ca683148aa3
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
79.05444	7128.8
81.07006	18900.4
83.08572	10794.9
85.23962	1090.4
91.05418	2836.8
93.07	14607.4
95.08549	17945.8
97.0649	4507.3
97.10135	10821.0
105.07006	1997.5
107.08549	11907.1
109.10118	15569.2
111.0807	1761.2
111.11707	5787.2
114.55194	1074.5
119.08598	1585.6
121.10121	23811.3
122.6999	1148.5
123.11674	7057.8
125.13324	1296.1
131.08545	1874.5
133.10129	6033.8
135.11705	19671.0
137.09642	1577.0
147.11708	4863.0
149.13234	10587.8
161.13252	1504.6
163.14867	2027.5
165.12724	2059.3
175.14799	4514.4
177.16333	1943.3
207.1731	1786.5
263.23575	2275.7
287.2728	1983.2
301.28784	8901.7
311.27197	2748.2
316.50061	1187.0
319.298	9972.4
329.28293	15425.3
347.29477	71464.2
361.30905	1760.8
379.32028	15802.5
447.34521	2237.4
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HNP
PEPMASS=429.357513
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -5.953; sirius atomic difference: -1C, 6H; buddy atomic difference: -1C, 6H); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HNP
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HNP
SCANS=1632
ADDUCT=[M+H]+
EXACTMASS=428.350213427734
FORMULA=N/A
SPLASH=splash10-0002-4709000000-fddd2b6b01a1dac8bd6c
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
79.05429	2653.9
81.07005	17804.0
82.07353	1970.4
82.83009	953.8
83.04917	1355.1
83.08573	10495.7
83.75671	1016.6
85.06512	1680.0
85.10123	2589.7
85.7941	1079.2
91.05426	2536.6
93.07003	9117.7
95.08555	19560.8
96.08897	2137.3
97.06511	2112.5
97.1011	14745.4
98.1041	1107.2
99.08008	2045.3
105.06982	1561.5
107.08575	11069.4
109.10109	14615.1
111.0442	2101.0
111.08006	2576.1
111.11684	6008.3
113.09613	1846.1
115.03864	2551.2
115.07536	1288.9
119.08549	2528.2
121.10117	19802.5
122.10465	1541.1
123.08012	1685.6
123.11669	7781.1
125.09609	2430.4
129.05516	1782.9
129.09058	1111.1
132.80486	1193.9
133.10123	6901.5
135.11665	14232.4
137.09621	1683.1
137.13237	2174.7
138.13589	1397.1
139.11197	2208.8
143.06987	1733.0
147.11662	2664.6
149.09546	1312.3
149.13278	6788.0
151.11195	1979.8
151.14803	1714.1
153.12723	1655.0
161.13266	2031.9
163.14868	8283.1
165.16405	1207.5
173.13205	1255.1
175.14813	1809.0
177.16356	1916.4
179.10617	1245.8
191.1797	2848.8
203.1806	1349.7
301.28918	4711.8
319.29764	2321.9
321.31418	2660.3
329.28607	8460.7
334.31744	2052.7
338.34128	13977.2
344.30356	4433.9
347.29477	48898.9
348.29861	10527.7
352.32849	1740.0
361.30963	2189.8
362.31339	28218.0
379.31885	16394.9
380.32339	21542.6
394.34109	5339.5
398.33282	2050.8
429.33752	1820.6
447.34885	1502.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HNQ
PEPMASS=429.361573
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=15.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -5.9489; sirius atomic difference: -2C, 6H, 2N, -1O; buddy atomic difference: -1C, 6H); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HNQ
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HNQ
SCANS=1633
ADDUCT=[M+H]+
EXACTMASS=428.35427317
FORMULA=N/A
SPLASH=splash10-01t9-0432900000-c548fc9ac896fb165f51
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=microTOFLC Q
IONIZATION=ESI
CHROMATOGRAPHY=LC
107.07641	160.0
109.10326	212.0
123.10898	320.0
127.1087	288.0
139.1358	128.0
143.11034	148.0
151.14113	128.0
161.14191	168.0
163.13734	288.0
175.14316	368.0
177.15633	316.0
187.15302	136.0
189.14484	240.0
191.17793	1116.0
192.17897	128.0
201.16251	304.0
203.17142	964.0
205.19678	128.0
217.19112	348.0
219.16855	260.0
221.18611	252.0
229.18875	164.0
231.20261	292.0
243.20232	288.0
245.22098	176.0
247.20525	124.0
255.22278	200.0
283.24011	140.0
297.27325	148.0
315.24149	288.0
324.31357	132.0
325.31607	124.0
329.2822	488.0
341.27292	380.0
347.29691	560.0
351.30115	148.0
409.36505	152.0
410.38196	196.0
411.35269	2536.0
412.35812	536.0
413.35898	120.0
427.37726	764.0
428.38672	252.0
429.22894	292.0
429.3699	3160.0
430.35727	860.0
430.71957	140.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HNR
PEPMASS=429.366852
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -5.9436; sirius atomic difference: 3C, 6H, -3O; buddy atomic difference: -2C, 6H, 2N, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HNR
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HNR
SCANS=1634
ADDUCT=[M+H]+
EXACTMASS=428.35955181
FORMULA=N/A
SPLASH=splash10-004i-1952700000-9913283d16fc3ec5de16
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
74.6701	228.0
76.86739	144.0
79.05767	352.0
79.22566	84.0
80.29432	228.0
81.07271	1444.0
81.70758	324.0
83.94345	100.0
85.10204	252.0
86.97898	116.0
87.78725	376.0
89.14645	188.0
93.07117	1208.0
94.07548	364.0
95.0858	4000.0
96.09176	712.0
96.31155	184.0
97.10723	532.0
99.2203	180.0
103.31675	196.0
103.89744	208.0
105.06776	180.0
107.08837	1312.0
107.19334	284.0
108.42136	240.0
109.10204	2548.0
109.17815	212.0
109.85421	84.0
110.10371	848.0
111.11823	1456.0
115.07848	444.0
115.76093	204.0
116.63731	104.0
118.04552	232.0
118.55576	208.0
118.62503	80.0
119.08376	1116.0
119.5126	396.0
120.0909	144.0
121.1008	2496.0
122.10484	384.0
122.95265	152.0
122.99013	100.0
123.07907	364.0
123.11639	3296.0
125.09821	628.0
125.1283	580.0
127.11408	1568.0
131.08157	256.0
133.09979	1224.0
134.10289	188.0
134.52908	112.0
134.89131	288.0
135.11511	836.0
135.70982	80.0
136.11537	196.0
137.09657	1076.0
137.13167	568.0
139.11411	104.0
143.11084	764.0
145.10599	664.0
147.1162	3080.0
147.47964	176.0
148.11522	236.0
149.13182	1268.0
149.21072	272.0
150.08369	248.0
150.13515	660.0
151.15222	256.0
152.15588	244.0
153.09398	100.0
153.16286	180.0
157.08194	228.0
157.11432	176.0
159.11375	608.0
159.13219	532.0
160.12102	236.0
161.13173	2148.0
161.4342	100.0
161.78798	200.0
163.11559	296.0
163.14621	1132.0
164.12503	316.0
164.15085	936.0
164.83376	164.0
165.12453	996.0
165.16794	896.0
165.2449	188.0
166.16609	316.0
166.99734	332.0
167.17206	180.0
172.84283	272.0
173.13217	1232.0
174.14151	276.0
175.14651	756.0
177.12714	416.0
177.16319	2224.0
178.13434	388.0
178.16696	812.0
179.14525	188.0
179.17758	1460.0
179.21443	140.0
179.89632	260.0
180.15236	96.0
184.08229	180.0
185.13564	228.0
185.28983	164.0
187.13982	296.0
188.08734	244.0
189.12868	644.0
189.15813	2124.0
189.1958	324.0
190.13206	196.0
190.44466	276.0
191.14578	1136.0
191.17839	5156.0
192.13824	164.0
192.15753	192.0
192.18074	716.0
192.45525	188.0
193.13423	216.0
193.19186	1128.0
193.23093	308.0
194.19626	428.0
194.42926	160.0
194.78699	120.0
195.1516	400.0
195.18135	516.0
199.14459	168.0
201.15764	516.0
201.5305	256.0
203.1442	536.0
203.17677	3576.0
204.18016	496.0
205.16447	268.0
205.19629	636.0
206.15367	200.0
206.20219	164.0
207.13658	3076.0
207.17131	1312.0
207.20905	1260.0
208.13887	1120.0
208.17361	216.0
208.20517	264.0
209.14914	1260.0
209.21603	204.0
210.16058	372.0
211.12474	280.0
211.80019	192.0
212.2054	200.0
213.18239	268.0
215.17931	1168.0
216.1794	120.0
217.12447	152.0
217.16699	644.0
217.19626	400.0
217.22406	208.0
219.17819	1016.0
219.20764	2356.0
220.18002	324.0
220.21283	564.0
221.11449	168.0
221.14825	320.0
221.19212	1188.0
221.27414	92.0
221.47229	76.0
223.17955	164.0
223.20267	340.0
225.18559	180.0
226.06941	128.0
227.17064	180.0
229.15237	228.0
229.19026	520.0
229.21857	208.0
229.98666	92.0
231.17897	212.0
231.21402	848.0
232.22289	224.0
233.18675	1360.0
233.22461	440.0
234.33601	148.0
237.18442	796.0
241.2173	236.0
243.21417	376.0
244.2151	184.0
245.22264	800.0
246.22601	264.0
247.19705	200.0
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HNS
PEPMASS=429.366486
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -5.944; sirius atomic difference: 3C, 6H, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HNS
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HNS
SCANS=1635
ADDUCT=[M+H]+
EXACTMASS=428.3591856
FORMULA=N/A
SPLASH=splash10-004i-1944500000-57663afdb8ea44a94a07
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HNT
PEPMASS=429.366638
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -5.9439; sirius atomic difference: 3C, 6H, -3O; buddy atomic difference: -2C, 6H, 2N, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HNT
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HNT
SCANS=1636
ADDUCT=[M+H]+
EXACTMASS=428.35933818
FORMULA=N/A
SPLASH=splash10-004l-1954600000-4fdda03db90989376f5e
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HNU
PEPMASS=429.367249
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -5.9433; sirius atomic difference: 3C, 6H, -3O; buddy atomic difference: -2C, 6H, 2N, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HNU
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HNU
SCANS=1637
ADDUCT=[M+H]+
EXACTMASS=428.35994854
FORMULA=N/A
SPLASH=splash10-01t9-1943500000-3651e9357441ca977397
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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906.38397	100.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HNV
PEPMASS=429.36907
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -5.9414; buddy atomic difference: -2C, 6H, 2N, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HNV
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HNV
SCANS=1638
ADDUCT=[M+H]+
EXACTMASS=428.36176977
FORMULA=N/A
SPLASH=splash10-01sl-1888900000-149ee6fc7e7392be84f5
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HNW
PEPMASS=429.369534
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -5.941; sirius atomic difference: -2C, 6H, 2N, -1O; buddy atomic difference: -2C, 6H, 2N, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HNW
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HNW
SCANS=1639
ADDUCT=[M+H]+
EXACTMASS=428.36223405
FORMULA=N/A
SPLASH=splash10-004i-0786900000-7537e37ca03a8cb2bf55
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=31.0
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FILENAME=C26_library_final.mzXML
SEQ=*..*
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ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -5.9408; buddy atomic difference: -2C, 6H, 2N, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HNX
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HNX
SCANS=1640
ADDUCT=[M+H]+
EXACTMASS=428.36240383
FORMULA=N/A
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HNY
PEPMASS=429.37051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -5.94; sirius atomic difference: -2C, 6H, 2N, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HNY
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HNY
SCANS=1641
ADDUCT=[M+H]+
EXACTMASS=428.36320978
FORMULA=N/A
SPLASH=splash10-004i-0687900000-8a0db34c6da3c03eca0b
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HNZ
PEPMASS=429.370745
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -5.9398; sirius atomic difference: -2C, 6H, 2N, -1O; buddy atomic difference: 3C, 6H, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HNZ
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HNZ
SCANS=1642
ADDUCT=[M+H]+
EXACTMASS=428.36344525
FORMULA=N/A
SPLASH=splash10-0059-0676900000-79339d93be934c1caee1
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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1937.98987	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HO0
PEPMASS=429.371251
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -5.9392; sirius atomic difference: 3C, 6H, -3O; buddy atomic difference: 3C, 6H, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HO0
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HO0
SCANS=1643
ADDUCT=[M+H]+
EXACTMASS=428.36395119
FORMULA=N/A
SPLASH=splash10-052b-0931000000-1ceacd010deb8e107421
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HO1
PEPMASS=429.370798
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -5.9397; sirius atomic difference: 3C, 6H, -3O; buddy atomic difference: 3C, 6H, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HO1
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HO1
SCANS=1644
ADDUCT=[M+H]+
EXACTMASS=428.36349783
FORMULA=N/A
SPLASH=splash10-01t9-0666900000-26ee852188b64e4d57e1
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HO2
PEPMASS=429.370944
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -5.9396; buddy atomic difference: 3C, 6H, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HO2
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HO2
SCANS=1645
ADDUCT=[M+H]+
EXACTMASS=428.36364446
FORMULA=N/A
SPLASH=splash10-01u0-0898700000-6ad44609fdf1979a650e
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
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PEPMASS=429.370932
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -5.9396; sirius atomic difference: -2C, 6H, 2N, -1O; buddy atomic difference: 3C, 6H, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HO3
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HO3
SCANS=1646
ADDUCT=[M+H]+
EXACTMASS=428.36363222
FORMULA=N/A
SPLASH=splash10-0059-1798700000-59c98698318316663a06
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HO4
PEPMASS=429.371399
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -5.9391; sirius atomic difference: 3C, 6H, -3O; buddy atomic difference: 3C, 6H, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HO4
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HO4
SCANS=1647
ADDUCT=[M+H]+
EXACTMASS=428.36409893
FORMULA=N/A
SPLASH=splash10-01t9-1962600000-379b73f417c37a4ca9d7
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
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PEPMASS=429.371778
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -5.9387; sirius atomic difference: -2C, 6H, 2N, -1O; buddy atomic difference: 3C, 6H, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HO5
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HO5
SCANS=1648
ADDUCT=[M+H]+
EXACTMASS=428.36447784
FORMULA=N/A
SPLASH=splash10-01u1-1896800000-6d1f886f09f09422c386
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HO6
PEPMASS=429.371725
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -5.9388; sirius atomic difference: -2C, 6H, 2N, -1O; buddy atomic difference: 3C, 6H, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HO6
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HO6
SCANS=1649
ADDUCT=[M+H]+
EXACTMASS=428.36442538
FORMULA=N/A
SPLASH=splash10-004i-0444900000-f515638185a8c92c53d2
MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HO7
PEPMASS=429.371968
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -5.9385; sirius atomic difference: -2C, 6H, 2N, -1O; buddy atomic difference: 3C, 6H, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HO7
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HO7
SCANS=1650
ADDUCT=[M+H]+
EXACTMASS=428.36466807
FORMULA=N/A
SPLASH=splash10-004i-0511900000-7223918e645f9d63e1d4
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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621.42004	16.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HO8
PEPMASS=429.372002
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -5.9385; sirius atomic difference: 3C, 6H, -3O; buddy atomic difference: 3C, 6H, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HO8
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HO8
SCANS=1651
ADDUCT=[M+H]+
EXACTMASS=428.36470177
FORMULA=N/A
SPLASH=splash10-0059-0665900000-1cc6a778e26968677f71
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HO9
PEPMASS=429.373778
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -5.9367; sirius atomic difference: 3C, 6H, -3O; buddy atomic difference: 3C, 6H, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HO9
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HO9
SCANS=1652
ADDUCT=[M+H]+
EXACTMASS=428.36647761
FORMULA=N/A
SPLASH=splash10-004i-0776900000-19415e7d74379e636fa4
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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1989.25403	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HOA
PEPMASS=429.382904
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -5.9276; sirius atomic difference: -3C, 6H, 4N, -2O; buddy atomic difference: 2C, 6H, 2N, -4O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HOA
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HOA
SCANS=1653
ADDUCT=[M+H]+
EXACTMASS=428.37560405
FORMULA=N/A
SPLASH=splash10-004l-1933400000-bcc835e9e5313a3100d2
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HOB
PEPMASS=429.380493
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -5.93; sirius atomic difference: 3C, 6H, -3O; buddy atomic difference: -3C, 6H, 4N, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HOB
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HOB
SCANS=1654
ADDUCT=[M+H]+
EXACTMASS=428.37319316
FORMULA=N/A
SPLASH=splash10-01t9-1943500000-aa407b0bfdbe675956c1
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HOC
PEPMASS=429.381836
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HOC
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HOC
SCANS=1655
ADDUCT=[M+H]+
EXACTMASS=428.37453594
FORMULA=N/A
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MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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713.68945	120.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HOD
PEPMASS=430.224915
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -5.0856); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HOD
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HOD
SCANS=1656
ADDUCT=[M+H]+
EXACTMASS=429.217614550781
FORMULA=N/A
SPLASH=splash10-00di-0135943000-888157fe553e83f9c7c2
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
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303.35663	50.7
304.50049	64.8
305.76538	76.3
306.49652	46.9
307.22989	52.2
308.23959	69.7
310.01395	129.8
311.14481	281.0
312.20609	266.2
313.28372	204.3
314.27359	363.3
315.37531	284.1
316.43253	171.5
317.31778	304.6
318.40121	83.7
319.36252	103.9
320.59097	153.9
321.46451	117.1
322.50043	640.7
323.39151	226.3
324.39755	273.2
325.28192	325.8
326.21075	177.1
327.19635	200.3
328.20575	199.9
329.28864	359.5
330.32245	376.2
331.29544	349.1
332.22729	283.5
333.12723	146.2
334.1517	171.4
335.06274	127.1
335.96124	404.2
337.08389	503.0
338.0798	499.8
339.3479	271.2
340.28302	244.5
341.17581	600.0
342.11554	441.6
343.28873	385.2
344.41547	515.4
345.21411	352.2
346.03387	405.8
347.29611	1060.0
348.2901	391.3
349.25925	213.9
350.20023	322.1
351.41766	462.7
352.47961	260.9
353.45587	136.9
354.30518	113.8
355.09683	236.9
356.08533	417.8
357.00766	596.3
358.04684	394.0
358.83832	112.7
359.46591	186.5
360.27942	147.8
361.3988	272.0
362.4277	154.6
363.84674	382.9
364.65311	165.1
365.56824	454.2
366.44968	438.0
367.48355	288.5
368.6131	341.9
369.40643	163.8
370.86185	503.7
372.02393	293.2
373.00659	1072.2
374.28058	378.1
375.36044	201.1
376.54834	406.4
377.44714	348.5
378.36136	292.5
379.20868	210.3
380.0665	308.8
381.06628	394.5
382.04791	333.0
383.52106	530.3
384.39407	1122.9
385.55215	1318.5
386.58655	997.3
387.42526	732.6
388.47284	240.8
389.53748	383.0
390.57639	599.4
391.23203	362.1
391.98749	241.0
393.20209	1015.6
394.36288	1320.2
395.14899	482.3
396.11322	492.7
397.41544	509.3
398.55374	1013.1
399.44128	1799.7
400.44052	1104.1
401.44241	1266.1
402.4559	865.2
403.36319	675.8
404.07184	256.2
405.38828	710.0
406.4791	809.8
407.54037	2325.7
408.47607	1413.8
409.37149	1134.7
410.48111	557.2
411.47675	2030.6
412.39709	2700.9
413.43402	2291.0
414.53247	1529.3
415.49509	1396.8
416.24939	536.3
417.25436	1031.4
418.25494	1196.7
419.31522	1297.3
420.5755	10454.0
421.46341	9074.1
422.29922	755.9
423.34784	1747.6
424.4592	146.0
425.33197	65.4
426.32495	38.0
427.02087	23.7
428.07394	2.4
429.9162	93.0
430.94272	17.5
433.01532	47.6
434.22824	11.4
435.5864	12.2
436.38403	40.9
437.60416	113.2
438.47491	34.3
439.45126	56.0
440.27164	21.7
441.40387	99.6
442.81088	155.4
444.02103	127.4
444.76212	40.0
445.75021	153.4
446.38452	229.6
447.15454	198.0
448.18127	80.1
449.03885	152.1
450.46436	282.3
451.487	93.1
452.44702	116.7
453.30197	61.3
454.29709	60.1
455.71213	288.5
456.39432	212.5
457.51309	119.5
458.44128	129.2
459.45319	464.6
460.43063	587.4
461.38174	233.0
462.35013	267.7
463.26544	90.1
464.1149	174.8
464.80258	46.7
466.15961	271.0
467.26593	148.5
468.28281	40.4
469.34613	124.0
470.52859	82.9
471.4758	187.0
472.54367	123.6
473.32864	102.6
474.42532	147.9
475.2858	273.1
476.25031	185.3
477.25931	114.5
478.3457	157.2
479.18024	119.2
480.51154	129.8
482.14838	89.7
483.39682	59.6
484.44739	205.4
485.31442	220.5
486.41647	662.9
487.41608	271.2
488.42999	151.2
489.49411	139.4
490.46545	128.0
491.44696	125.8
492.54132	225.0
493.39481	218.1
494.39337	183.8
495.45557	140.5
496.535	250.7
497.47314	94.7
498.7543	463.3
499.5332	184.7
500.44534	139.4
501.4325	507.9
502.36035	214.2
503.55002	110.7
504.60883	152.1
505.41995	174.2
506.44843	42.1
507.61911	268.3
508.55707	187.7
509.56836	183.6
510.51373	215.4
511.53265	230.0
512.53265	196.8
513.52209	339.0
514.49744	683.2
515.47968	265.5
516.42731	935.9
517.40088	265.8
518.34564	102.1
519.1969	93.8
520.2832	177.8
521.22351	418.0
522.09119	367.5
523.13812	185.4
524.14136	161.7
525.38611	106.4
526.33008	174.6
527.526	224.2
528.50275	171.9
529.74573	396.0
530.54456	436.9
531.60913	325.3
532.55042	245.4
533.40424	69.6
534.51221	60.7
535.46906	233.4
536.53491	91.5
538.06488	157.9
539.16571	286.3
540.40588	233.7
541.35065	180.7
542.14862	186.2
543.22662	293.5
544.27625	245.5
545.33618	388.9
546.4743	164.6
547.58643	237.4
548.42786	160.0
549.53027	143.7
550.6803	101.2
551.70538	190.1
553.16052	189.2
554.44458	59.8
555.42725	132.7
556.33722	39.2
557.17242	341.2
558.08337	359.7
558.7735	88.5
559.5611	336.6
560.51898	134.3
561.44733	97.1
562.74304	89.5
563.45752	128.0
564.45563	172.6
565.66681	117.9
566.62726	78.2
567.76794	103.4
568.67407	147.9
569.70856	229.7
570.63776	400.1
571.51428	430.3
572.53351	412.5
573.49731	164.2
575.40649	291.8
576.55103	135.1
577.5567	141.5
578.53912	253.7
579.45178	189.8
580.44879	137.7
581.4303	155.5
582.58929	57.1
583.49982	230.2
584.51117	97.9
585.47723	792.0
586.49841	765.6
587.48102	1588.8
588.54968	1555.0
589.47321	1728.9
590.45978	3037.5
591.46338	1320.3
592.45142	666.2
593.50824	346.1
594.61908	126.5
595.4848	172.7
596.46112	211.1
597.41235	557.1
598.55396	410.5
599.48871	188.4
600.65607	304.7
601.48944	619.0
602.50299	160.3
603.40125	113.3
604.47809	66.7
605.46234	68.6
606.6842	109.4
607.64362	73.1
608.64996	118.5
609.52991	176.0
610.45801	69.5
611.55273	92.5
612.54785	85.0
613.61133	152.5
614.49292	437.9
615.51385	211.7
616.54004	262.6
617.55127	217.0
618.57593	49.3
619.59424	43.5
620.8479	70.8
621.47089	28.1
622.59351	43.9
623.50085	197.7
624.52185	104.1
625.52612	61.2
626.45715	126.1
627.42194	93.2
628.5011	95.8
629.50696	111.0
630.44263	55.1
631.48773	85.1
632.55951	272.7
633.46844	320.8
634.47992	539.0
635.56592	43.8
636.31958	41.1
637.37427	14.2
638.60602	110.4
639.46887	161.8
640.55518	40.5
641.56604	83.7
642.48865	283.7
643.52197	1173.5
644.49988	595.7
645.51398	361.0
646.53815	147.6
647.57269	88.5
648.60101	111.3
649.61969	42.1
650.50842	73.7
651.4436	11.6
652.4411	81.9
653.50446	114.3
654.58398	122.0
655.68158	180.0
656.49463	1156.8
657.48877	3552.3
658.48224	1597.9
659.49615	2137.7
660.53778	551.2
661.45935	110.9
662.44525	45.3
664.37408	11.8
665.45563	55.4
666.57794	81.2
667.47681	74.2
668.54102	63.1
669.49561	75.3
670.51202	132.4
671.45789	108.2
672.52167	40.5
673.5177	459.8
674.51184	207.6
675.56342	64.5
676.45465	67.8
677.44312	101.0
678.46881	86.5
679.50879	36.2
680.54309	50.0
681.57446	26.8
682.59344	130.6
683.47321	226.7
684.46039	149.6
685.4483	226.5
686.50769	155.4
687.55273	120.1
688.55975	232.9
689.69885	75.1
690.54932	90.3
691.48572	13.8
692.58679	45.8
693.51709	41.8
694.45416	74.6
695.32391	43.0
696.51465	110.4
697.50024	83.8
698.57629	113.0
699.53235	102.0
700.47375	137.2
701.58398	521.3
702.51215	315.7
703.5752	432.3
704.6333	358.8
705.46021	110.3
706.42493	26.7
708.41864	14.0
709.75287	64.9
710.61304	85.0
711.55157	271.8
712.62408	294.5
713.47931	264.3
714.4549	247.9
715.30048	9.9
716.45819	54.3
717.48218	21.8
718.65784	30.0
719.58386	18.3
720.27655	12.1
721.50897	26.5
722.61963	19.5
723.55774	23.3
724.51758	27.4
725.48004	15.1
726.5451	55.6
727.61182	104.3
728.55359	85.0
729.52008	145.4
730.59558	100.9
731.64465	270.7
732.63617	108.0
733.55078	18.5
734.6109	9.2
735.53101	11.6
737.60474	41.0
738.58844	70.8
740.65649	31.1
741.69824	15.3
742.48187	16.4
743.45239	11.4
744.48315	166.3
745.5166	240.5
746.63446	173.8
747.53156	138.1
748.59583	8.0
749.28662	3.5
750.49884	4.9
751.57288	5.7
753.55811	8.7
754.58722	80.8
755.69183	16.1
756.75049	34.0
757.52899	13.5
758.45697	153.3
759.51202	21.3
761.37769	281.1
762.35968	47.3
763.4455	49.3
764.45557	16.7
765.64771	17.3
766.87604	7.3
769.6225	10.5
772.62701	59.5
773.55774	43.5
774.55981	41.0
775.55975	26.2
776.62933	25.5
778.6944	35.0
782.61169	14.2
783.53448	16.5
784.51776	3.6
786.58246	26.2
789.30225	5.3
791.40997	14.6
796.64294	28.9
797.58655	15.6
801.55542	42.9
805.5661	12.8
806.51562	15.7
807.71118	12.3
813.0448	12.3
817.38214	16.3
818.75049	24.3
819.46265	16.9
820.43494	21.8
822.66125	15.3
830.69208	21.1
835.46039	282.8
836.56805	180.6
837.53705	77.8
838.63086	88.7
840.66479	14.7
841.76855	13.9
842.56543	8.5
843.60181	8.7
847.45251	20.1
849.53558	7.9
855.67523	11.5
856.52191	8.8
857.6615	3.6
870.60779	3.3
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HOE
PEPMASS=430.240845
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -5.0697; buddy atomic difference: -9C, -11H, 7N, 1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HOE
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HOE
SCANS=1657
ADDUCT=[M+H]+
EXACTMASS=429.233544726563
FORMULA=N/A
SPLASH=splash10-0229-0135932000-71316fbc106078e9f00d
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
120.13927	7.2
125.25765	6.2
127.1082	6.8
128.10834	22.8
129.10217	19.4
130.0687	36.4
131.05652	17.6
132.951	17.4
135.9529	4.2
137.04036	16.7
137.89745	16.0
139.00171	6.5
140.15857	53.1
141.02586	30.4
143.17902	135.3
144.00102	33.9
145.24045	18.0
146.04991	18.2
147.14101	21.7
148.03513	7.8
149.22108	16.8
152.09917	83.0
153.14482	20.4
154.13664	37.6
155.25963	8.3
156.09563	22.1
157.04913	6.7
158.02907	42.0
159.1199	30.8
160.11365	55.0
161.12505	5.2
163.16641	13.4
166.16513	8.9
167.19501	33.3
169.15417	127.3
170.09381	95.4
171.15326	335.8
172.16705	35.3
173.18111	10.1
174.0583	26.6
175.0838	715.2
176.10489	152.5
177.18433	10.8
178.10681	3.4
179.6781	16.2
182.18738	8.4
183.11356	49.4
184.10602	16.9
185.25896	55.6
186.15984	209.8
187.07742	216.8
188.22372	82.6
189.16243	10.4
190.10399	10.0
191.17612	42.1
192.13458	7.5
193.23206	33.4
194.14037	7.7
195.11716	44.2
196.17818	2.9
197.18742	42.7
198.19324	7.5
199.23624	80.8
200.16977	10.4
201.18625	71.1
202.14911	23.3
203.15352	16.8
204.23151	122.2
205.13802	21.1
207.05835	9.6
208.14386	12.4
209.16275	13.9
210.10226	3.3
211.02078	45.8
212.1797	5.3
213.19858	50.0
214.1322	26.2
215.14401	144.4
216.10822	72.8
217.17572	47.5
217.9509	3.5
219.02011	59.7
220.14835	28.3
221.01834	12.8
222.08842	16.6
223.08949	25.2
224.07111	24.9
225.14378	31.5
226.10742	80.3
227.16434	94.1
228.08899	34.7
229.10873	84.5
230.01637	57.4
231.20184	23.2
232.18182	244.0
233.16354	75.9
234.10724	56.1
235.12903	20.9
237.08276	30.5
239.31595	201.0
240.21527	51.3
241.3067	40.5
242.23273	25.0
243.12674	187.9
244.05746	91.7
245.06332	83.3
246.16351	29.2
247.13638	14.3
247.85022	31.3
249.20804	32.2
250.1326	9.3
251.35794	132.7
252.10706	12.1
253.32803	59.6
254.18091	54.8
255.3027	65.9
256.17538	22.8
257.11469	317.7
258.27359	138.9
259.289	30.6
260.28638	45.6
261.12936	105.1
262.2179	83.2
263.16119	12.1
264.11331	15.7
265.17007	51.8
266.30103	24.5
267.20883	35.4
268.1893	71.7
269.13019	86.3
270.18298	295.6
271.2092	107.9
272.24261	67.1
273.20511	78.0
274.19174	92.9
275.14825	89.9
276.25	85.1
277.21075	18.6
279.15854	19.6
280.24393	30.4
281.15866	54.3
282.11423	203.0
283.21036	144.6
284.17255	360.0
285.12003	186.5
286.10608	197.3
287.22949	138.2
288.19852	663.8
289.23764	136.2
290.27466	57.2
291.29874	81.7
292.23248	23.9
293.23032	122.3
294.0051	58.0
295.08792	58.9
296.26746	77.5
297.17679	511.6
298.15634	1106.1
299.18805	497.9
300.13406	150.5
301.37372	36.4
302.29446	58.8
303.22922	85.4
304.50266	80.9
305.439	51.7
308.17322	464.8
309.41162	142.1
310.47482	66.9
311.08267	85.7
311.74786	18.7
312.375	5.6
313.33304	55.0
314.19434	77.6
315.17752	169.7
316.21695	525.5
317.20959	179.5
318.12781	65.8
318.92648	64.3
320.48331	29.9
321.46695	72.1
322.48569	37.8
323.42435	69.9
324.52213	96.1
325.39255	61.8
326.20398	91.4
327.11804	99.0
328.21219	63.3
329.28363	98.9
330.22375	126.8
331.14554	184.7
332.03137	175.1
333.13376	66.4
334.33405	89.1
336.01196	114.9
336.90384	45.6
338.10052	220.1
339.17468	116.6
340.18842	195.7
341.12851	226.0
342.13409	255.6
343.14792	174.3
344.84314	1781.6
345.91965	172.1
347.28751	227.4
348.18094	86.7
349.18753	17.4
349.86783	132.0
350.89093	97.4
352.44092	117.8
353.31259	150.1
354.51843	108.2
355.28256	63.5
356.29596	255.6
357.20013	335.5
358.22208	1232.7
359.20459	796.5
360.08035	117.2
360.75784	71.7
361.56281	43.7
362.42487	75.6
363.76492	789.8
364.82297	162.8
365.72757	256.2
366.48798	87.8
367.62323	92.9
368.52686	105.3
369.51233	75.4
370.43686	60.9
371.28625	58.9
372.46362	168.9
373.26773	89.8
374.25543	80.3
375.39133	29.3
376.43274	78.1
377.35364	120.2
378.59598	104.5
379.34088	113.6
380.62061	121.8
381.3942	120.9
382.2533	67.7
383.62448	157.9
384.43134	303.6
385.29672	601.0
386.2981	316.3
387.22882	124.6
388.22839	178.5
388.92117	96.1
389.98135	95.7
391.37851	49.6
392.96185	303.3
394.12857	288.0
395.27286	142.7
396.18573	59.6
397.57156	88.4
398.5058	179.8
399.34454	574.0
401.14468	1359.7
402.15408	571.1
403.11234	444.2
404.01126	77.9
405.26453	84.3
406.23889	297.7
407.17746	182.1
407.88104	464.8
408.89191	137.1
409.64023	384.4
410.43631	403.2
411.23367	1079.3
412.23544	3769.7
413.22742	1427.0
414.41141	955.4
415.21817	222.7
415.99387	631.1
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418.51691	572.8
419.46332	701.6
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423.38904	470.2
424.00067	303.7
424.62283	100.9
426.96347	6.9
429.5686	95.1
431.04626	103.4
431.97186	22.1
433.77148	26.9
437.48788	44.8
439.24271	530.3
440.29337	158.5
441.39691	88.6
442.34894	168.5
443.62582	133.0
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445.44025	65.8
446.43103	74.6
447.40451	49.4
448.43585	61.8
450.03558	79.7
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484.81357	73.3
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518.21472	39.4
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553.41034	200.5
554.34198	66.1
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593.57031	8.4
594.42645	9.3
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598.5946	82.3
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716.37457	22.3
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720.42657	39.2
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722.39679	6.9
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728.80646	45.2
729.61462	20.1
730.35645	29.5
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732.47784	3.8
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737.41656	8.7
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740.52252	36.4
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742.67004	1.8
745.01471	38.1
745.6308	3.0
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751.53656	35.4
752.52167	9.0
756.37488	5.5
758.59692	41.9
759.65833	9.6
760.65942	54.3
761.5127	9.3
763.55988	8.9
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770.51202	1.7
771.36926	7.5
776.31708	8.0
781.03363	15.4
784.59186	6.6
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800.11945	31.4
807.52533	5.1
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818.5564	47.8
825.50836	39.6
832.53186	6.7
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838.49121	10.3
840.55762	3.7
841.42352	3.0
843.6601	7.6
852.51001	18.8
863.57184	4.7
869.80029	17.9
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HOF
PEPMASS=430.326538
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -4.984; buddy atomic difference: -4C, 1H, 3N); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HOF
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HOF
SCANS=1658
ADDUCT=[M+H]+
EXACTMASS=429.319238085938
FORMULA=N/A
SPLASH=splash10-003r-1127900000-d2cef439a71abf8c1aab
MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=Bruker Daltonics micrOTOF series
IONIZATION=ESI
CHROMATOGRAPHY=LC
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433.17834	63.0
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434.14316	14.0
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436.065	10.0
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555.88513	5.0
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589.28967	46.0
604.20941	42.0
607.21326	32.0
618.35889	16.0
635.57495	5.0
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744.06689	37.0
765.81384	15.0
876.8407	27.0
886.61713	29.0
1063.88489	15.0
1124.83252	9.0
1164.9408	11.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HOG
PEPMASS=430.353925
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -4.9566); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HOG
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HOG
SCANS=1659
ADDUCT=[M+H]+
EXACTMASS=429.346624651961
FORMULA=N/A
SPLASH=splash10-000t-4925200000-21f5e8597587f58ea759
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive HF-X
IONIZATION=ESI
CHROMATOGRAPHY=LC
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54.18564	1996.0
54.19678	2168.5
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57.03424	5063.1
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63.01359	2005.2
67.05495	20470.0
68.25893	2570.1
69.03422	2376.1
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71.04977	7746.8
71.08622	19967.0
71.09805	1912.1
71.14597	2954.6
71.15041	2436.6
71.24049	1943.7
71.54275	1968.1
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73.06525	2888.9
74.20643	2467.4
74.24232	2310.0
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77.46317	1906.5
79.05491	10068.7
79.99826	2059.0
81.07053	52505.6
82.07384	2275.4
82.49767	2367.8
83.0498	11951.7
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84.08943	2539.8
84.34849	2308.6
85.02893	3226.5
85.06541	26015.7
85.10186	12339.7
87.04459	2994.6
89.06014	5909.9
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93.0704	25456.7
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96.08929	5768.8
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101.02347	3117.3
101.06023	11663.2
105.07021	14867.9
107.04937	4347.3
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108.08903	2995.7
108.71304	2437.7
109.0285	2196.3
109.06522	11533.7
109.10158	64397.8
110.10505	5333.1
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111.08073	18857.2
111.11717	15714.6
113.06005	13301.2
113.09631	5345.6
113.82481	1947.0
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115.0392	6995.8
115.07572	15626.4
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117.07001	5937.3
118.02968	2298.3
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119.08588	27557.1
120.08888	2521.5
121.06492	6498.1
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122.10453	4439.5
123.0418	6383.9
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143.07028	9415.7
143.08539	6098.7
143.10677	7028.0
145.10121	16251.9
147.08057	4759.3
147.11693	20511.4
148.12067	2630.4
149.04483	15064.3
149.09633	13907.4
149.13263	23593.0
150.13605	3748.8
151.07535	7029.9
151.11168	8748.2
151.14828	15746.9
152.11423	2540.0
153.09122	11263.8
153.12741	8088.2
155.0694	4116.7
155.08562	2565.1
155.10678	9536.8
155.14326	3466.8
157.10123	6853.3
157.12189	3179.0
158.96442	13274.9
159.08018	2891.7
159.11691	13477.4
161.08063	4503.6
161.09615	8067.1
161.13258	20163.8
163.07486	3237.5
163.11169	7907.8
163.14818	20943.8
165.09085	9756.5
165.12729	9057.7
165.16365	7255.1
167.05563	15555.4
167.07062	3497.4
167.10675	12210.0
167.14305	4753.7
169.08588	5143.9
169.10098	4129.3
169.12218	5431.2
171.08038	5819.4
171.10168	5559.7
171.11682	9956.2
171.13737	2479.6
173.09599	7752.0
173.11555	2270.2
173.13255	15481.8
175.11171	6981.7
175.14806	14278.9
177.12715	8289.0
177.16364	14322.6
179.10646	8164.6
179.14305	7483.4
179.17958	4023.7
181.10126	2373.7
181.12233	5961.6
181.159	5137.3
183.11703	9224.7
183.13757	4187.4
183.17516	2729.9
185.09578	2758.5
185.13235	7646.5
185.15344	5719.2
187.11185	5286.7
187.14822	7469.1
189.09081	7477.0
189.11191	6820.0
189.127	5208.9
189.164	7760.0
191.10664	5123.4
191.14284	5832.1
191.17953	11122.4
193.12233	7276.1
193.15872	3916.7
193.19563	2974.1
193.86259	2170.1
195.1008	2894.6
195.13785	4090.6
195.174	2966.7
197.07777	2809.5
197.09602	2393.2
197.13263	6884.7
197.15376	6183.9
199.11185	3263.9
199.13264	3584.6
199.16933	4195.2
201.09113	2397.2
201.12727	6823.6
201.1487	3196.7
201.16351	7070.1
203.10693	10701.2
203.1275	6822.1
203.1432	4077.5
203.17949	6359.4
205.08591	2842.5
205.12242	4869.7
205.19475	4866.0
207.13797	2639.7
207.17409	3442.0
209.07832	2527.6
209.11739	3233.0
209.13229	3976.1
209.15381	3236.5
209.19023	3150.3
209.8997	2303.1
209.91151	7155.6
211.14827	2400.4
211.16928	4029.7
213.12741	4916.5
213.16397	6096.4
215.12787	5202.9
215.1427	3571.6
215.17934	4717.7
217.12282	3273.0
217.15813	4178.4
217.19543	5091.8
219.13721	2631.3
219.1747	4105.8
219.21075	4550.6
221.11726	5001.9
221.15254	2916.9
221.18987	2573.0
223.13223	3411.9
223.14821	3590.1
223.1693	4297.5
223.20653	2797.6
225.0423	3932.5
225.12837	2682.2
225.1638	2605.0
226.95166	19545.7
227.12759	14355.2
227.95439	2333.8
229.12309	3490.3
229.14352	29772.4
230.14609	2503.9
231.13785	5049.9
233.15367	2304.8
233.22609	4354.6
235.13278	2827.0
235.2059	4351.6
237.18456	4818.3
239.17841	3557.1
241.1575	2480.7
241.18015	3521.9
243.13805	5174.0
245.15366	2608.1
245.22609	9460.0
247.20598	2272.5
247.24194	5152.5
249.18535	2971.4
251.2005	3677.4
253.15747	3148.7
255.17412	2270.0
255.19606	2265.8
257.15366	3907.5
259.15417	3097.1
259.20447	2499.5
261.14841	4864.1
261.22137	2706.7
261.25815	3100.1
263.23691	5505.3
265.15833	2962.5
265.21561	2666.3
267.1586	2412.7
267.17468	3423.3
269.17474	2459.5
271.16916	3927.9
271.24246	3203.9
273.16492	2449.4
273.18387	3188.2
273.25748	7466.1
275.16229	3010.0
275.20056	2538.8
277.21561	2869.8
279.23239	3051.3
279.26868	11099.2
280.27255	3184.6
281.24738	3814.9
283.26382	2676.8
285.18469	4474.3
285.25751	4440.3
287.20004	3860.7
289.21646	3118.7
293.28397	4441.0
295.24219	4353.2
297.27771	2315.5
299.25735	5357.4
303.23187	2570.0
303.26764	8733.7
303.42654	2757.7
305.28391	2752.1
307.26215	4652.9
311.29373	9065.1
313.21564	3019.0
313.25266	10052.9
313.28876	4175.7
319.26306	5575.5
319.29926	3026.8
321.27869	30051.5
322.2811	3558.7
324.98746	4870.9
329.24808	4868.9
329.28409	4413.7
331.26312	53029.8
332.26755	10236.3
335.29401	5010.8
341.0177	8489.0
341.2489	2280.4
342.01797	4945.3
345.27914	4568.2
347.25735	9558.9
347.29434	22775.8
348.29752	5318.0
349.2738	174104.2
350.27737	39527.4
353.30466	9651.0
355.263	2623.1
355.29977	4940.6
359.02872	47553.6
360.02917	11272.8
361.02533	7145.2
361.27362	3027.6
361.3092	4990.7
362.31268	2678.6
363.2887	12800.5
364.29224	4431.2
367.2843	91724.0
368.28802	18276.5
371.88449	2577.7
379.30191	2446.9
379.32208	16638.3
380.32379	5364.4
381.27991	2758.3
381.30066	32617.5
382.30258	5250.1
385.30896	3199.3
393.31461	7301.2
394.31812	7920.5
397.23865	3361.0
397.27322	5854.7
397.30981	16337.1
398.31189	6697.9
399.2511	3052.4
399.29034	5363.7
399.32355	3120.4
411.29065	5034.6
411.32523	15354.3
412.3255	5739.1
413.30466	7538.2
413.34027	3581.6
426.35043	2445.8
428.31937	6201.0
428.35464	2507.7
429.08774	9527.5
429.26489	6639.7
429.29813	39969.9
429.33554	94587.4
429.37131	6250.6
429.42542	2545.4
430.08923	5290.4
430.29965	19079.2
430.33698	34003.0
430.37033	5515.5
430.43982	10999.8
431.08572	3740.6
431.18002	13506.3
431.25693	6413.9
431.28543	7611.7
431.31445	45894.8
431.35019	24316.0
431.38684	6816.8
432.31418	10763.0
432.35056	5761.7
432.38403	3017.1
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HOH
PEPMASS=430.353917
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -4.9566; sirius atomic difference: -2C, 5H, 1N); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HOH
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HOH
SCANS=1660
ADDUCT=[M+H]+
EXACTMASS=429.34661658256704
FORMULA=N/A
SPLASH=splash10-0aea-4923200000-5c60e2547484fda45884
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive HF-X
IONIZATION=ESI
CHROMATOGRAPHY=LC
52.35189	2872.3
55.055	21111.1
56.29966	2777.5
57.03429	6935.2
57.07062	21717.2
61.01073	2795.1
67.05494	27281.3
69.07059	41238.6
71.04989	7265.2
71.08628	14899.4
73.04749	49006.0
77.20509	3088.3
79.05489	9730.1
80.94853	3606.0
81.07051	82721.2
81.28673	3057.3
82.07391	5996.9
83.04967	8874.1
83.08613	63088.8
84.08941	3424.8
85.02895	4206.8
85.06534	9315.3
85.10164	5146.1
90.97716	30345.9
91.05482	5084.9
91.05786	39912.2
93.07039	20228.0
95.04961	4549.8
95.08605	89806.6
96.08942	5114.0
97.06541	15724.3
97.10165	52041.1
99.04457	7468.4
99.08092	7926.5
99.11725	2914.6
101.06028	19801.2
103.05331	2852.0
105.07038	9495.5
107.08592	37259.1
109.06503	18183.7
109.1016	76194.0
110.10499	5291.1
111.04453	14675.3
111.08074	36227.5
111.11714	18108.9
113.06013	10650.8
113.09647	7336.8
115.03925	4911.2
115.07572	12102.3
116.3383	2663.8
119.08594	26648.5
121.06508	5889.6
121.10141	56956.9
122.10506	5001.7
123.04218	5967.2
123.08073	20354.4
123.11705	42894.6
125.05987	9766.2
125.09627	32321.1
125.1327	7515.1
127.07571	18246.3
127.11201	12663.6
128.11499	3073.1
129.05478	8195.8
129.09132	10848.8
130.27171	3639.7
131.08572	12394.9
133.086	3355.5
133.10133	25719.1
135.08047	10649.8
135.11694	38826.4
137.05986	5265.7
137.09615	14359.7
137.13269	25689.5
138.09164	5590.8
139.07547	21674.3
139.11194	16434.4
141.09123	7064.3
141.12762	8500.6
143.07034	3955.8
143.0851	3773.3
143.10684	11058.5
145.08597	6829.7
145.10135	12879.7
147.08043	3955.0
147.11688	21855.8
149.04501	32361.8
149.09631	11653.6
149.13255	29338.9
150.1362	5795.6
151.07542	6855.6
151.11195	11598.4
151.14832	12873.4
153.09096	13884.3
153.12753	8503.6
155.10677	12541.7
155.14325	4396.5
155.68468	3046.3
157.08612	13195.9
157.10149	9783.9
157.12239	11416.8
158.96407	22805.9
159.08063	5633.2
159.11693	11264.0
161.09607	6281.2
161.13246	25651.8
163.07581	3411.3
163.11177	9682.8
163.14815	19972.1
165.09137	6190.5
165.12769	9105.5
165.16383	9041.1
167.05544	25464.9
167.10678	8078.9
167.14328	8660.3
169.0865	4127.1
169.10136	3729.3
169.1223	8789.6
171.10146	5113.5
171.11702	6243.9
171.13815	7376.4
173.09605	3159.7
173.13255	12426.2
175.09711	4434.5
175.11172	5889.5
175.14813	15562.5
176.15105	4716.1
177.12746	6882.7
177.16396	13731.4
179.10712	7061.4
179.14337	6114.4
179.17929	3511.7
181.08394	3317.0
181.12268	4861.9
181.15919	4743.3
183.11664	4823.9
183.13802	7977.1
185.117	3814.3
185.13278	8686.7
185.15425	4587.2
187.11235	3786.9
187.14832	10098.9
189.1123	38321.0
189.12743	6072.0
189.16396	10057.0
190.16759	3772.7
191.10701	5966.4
191.14337	5114.1
191.1796	14401.1
192.1828	4285.6
193.12221	4180.5
193.15919	8851.0
195.11708	4308.9
195.13806	4528.2
195.17456	8955.3
197.13261	4725.6
197.1543	8753.8
199.11197	3767.6
199.14775	5530.0
199.17007	4651.9
201.12787	3674.5
201.16397	8084.1
203.12776	23068.8
203.14331	6026.5
203.17958	8131.0
205.12251	4882.7
205.15903	4370.0
205.19547	3359.4
206.82004	4162.6
207.13757	3588.2
207.17604	4464.9
209.15407	4448.4
209.1902	8434.2
209.91437	4294.7
210.10555	3422.1
210.50266	2798.0
210.51424	5544.9
211.1483	3512.2
213.1277	4775.3
213.14749	3362.5
213.1644	3858.3
215.17989	7449.7
217.14359	8700.7
217.19444	4155.7
219.17442	4611.2
219.21133	5182.0
221.15393	4557.8
221.18965	5076.0
223.16945	3303.2
223.20642	3887.4
225.04311	5938.0
225.16382	3355.9
226.95177	35263.2
227.16469	4606.1
227.17928	4830.3
227.2005	3050.5
231.2114	5205.2
235.16924	3959.5
235.20546	6479.6
237.18501	5398.4
237.22108	5188.2
241.18204	3760.9
245.17531	5422.0
245.2267	10405.2
249.18483	4060.4
250.59555	3110.3
253.21654	6074.2
259.1329	3751.0
259.19046	4287.2
263.23727	10102.2
265.21646	4935.4
273.20602	6036.8
275.19971	3484.6
279.23138	9472.1
287.22147	12244.4
291.23187	4159.8
299.19998	3065.7
303.26791	25224.3
304.27115	5074.4
305.24823	6055.6
305.28409	7921.0
307.26291	5508.5
311.20135	3776.7
311.29471	9832.1
313.23605	6770.6
313.25403	6758.7
321.27856	18225.6
324.98633	10109.4
325.98569	6629.3
329.28342	3546.3
331.26321	42972.9
332.26718	8859.8
335.29419	38689.5
336.298	11640.5
341.01715	17909.9
342.01709	4833.7
342.99652	4786.5
343.26538	3513.0
347.29434	28111.0
348.29938	4533.5
349.27396	47690.2
350.27734	12834.9
355.28479	17641.6
356.25912	5502.1
359.0285	77105.7
360.02881	24638.4
361.02762	12875.6
361.30911	4695.4
363.28949	8779.9
367.28415	23323.3
368.28931	4083.2
371.16315	27583.0
372.16498	4931.8
379.32111	18597.8
380.32355	4211.2
381.30051	30268.5
382.3035	6819.1
411.32492	4482.8
412.3237	5509.8
413.30539	5610.8
428.32181	4223.1
429.08939	18197.7
429.21088	5001.5
429.24142	6123.0
429.29556	79617.3
429.32025	62252.1
430.09024	6695.5
430.29846	24710.2
430.32642	11361.2
430.44116	6753.5
431.08459	5417.9
431.17889	6467.9
431.22656	3331.9
431.25537	7527.3
431.28604	6630.4
431.31454	39714.3
431.35172	29187.1
431.38641	5351.8
431.81415	3120.4
432.31747	4382.4
432.35095	3138.5
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HOI
PEPMASS=430.353949
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -4.9566); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HOI
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HOI
SCANS=1661
ADDUCT=[M+H]+
EXACTMASS=429.346649049157
FORMULA=N/A
SPLASH=splash10-055b-4933200000-7544cef8d632220a0770
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive HF-X
IONIZATION=ESI
CHROMATOGRAPHY=LC
50.82716	1421.1
50.91043	1417.5
54.08285	1510.1
55.01866	2390.7
55.05499	12540.8
56.8583	1410.4
57.03418	4461.1
57.07067	18636.0
59.04976	3301.7
59.0612	1590.4
59.5047	1418.1
60.90173	1440.2
61.74787	1579.2
63.64343	1323.1
65.69453	1429.1
66.87625	1669.4
67.05495	15968.6
69.0342	2485.6
69.0706	33159.3
69.74649	1844.1
71.04987	5315.3
71.08624	13654.7
71.65477	1467.2
72.62478	1469.9
72.67991	1887.4
72.69701	1353.1
72.7393	1671.6
73.02909	1640.4
73.0453	2219.7
73.04749	23927.7
73.06545	2374.0
75.04466	1444.0
75.81778	1661.3
75.88015	1487.5
75.88302	1694.9
75.91724	2034.7
79.05479	7676.9
79.30154	1811.3
81.07053	42630.2
81.43364	1432.1
82.07386	2282.2
83.04975	5528.9
83.08616	31450.5
84.08946	1580.4
85.02899	2200.9
85.06539	16962.0
85.10166	7845.0
87.04461	4531.9
89.0602	5026.8
90.97723	50015.9
91.05486	6000.7
91.05787	26096.7
93.07047	19893.0
95.04961	3710.5
95.08269	3099.8
95.08607	58802.1
96.08926	5338.5
97.06539	13134.6
97.10171	28629.4
99.04462	7481.2
99.0769	1485.9
99.08081	10345.5
101.02382	1947.4
101.06016	7218.7
103.03936	1442.6
103.0566	1528.5
105.07039	11241.6
107.04966	2941.1
107.08224	2333.9
107.08598	27761.4
109.06516	7606.4
109.10158	52242.3
110.10478	4345.3
111.0444	13006.5
111.08086	11626.7
111.11733	12992.7
113.06007	14695.2
113.09634	4984.0
114.07358	4302.6
115.03925	6022.2
115.07585	8326.9
117.0701	4278.8
119.034	4543.8
119.08587	25349.5
121.06499	5968.4
121.09674	2635.6
121.10145	37073.5
122.1046	2997.4
122.88533	1486.3
123.04208	4701.4
123.08067	16633.4
123.11707	30797.4
124.08415	1766.6
124.12044	3279.5
125.06015	8267.1
125.09644	14384.2
125.13276	3641.9
127.07565	10963.9
127.11195	4005.2
127.69281	1619.9
129.05473	5737.8
129.07021	2249.1
129.091	5835.9
131.07042	1668.6
131.08566	10388.8
133.06506	3365.3
133.08595	1942.4
133.10133	23401.0
135.08057	11092.4
135.11708	31169.9
136.12021	2685.5
137.05907	3363.0
137.0916	1400.3
137.09625	14103.7
137.13261	13585.3
138.09167	2814.8
138.099	1223.4
138.13593	2335.1
139.07536	9198.3
139.11195	9830.5
141.09108	18729.1
141.12711	2992.3
143.07033	6727.2
143.08575	7014.4
143.10646	4147.4
145.08585	2111.1
145.10127	15100.6
146.44199	1529.4
147.08051	3906.9
147.11702	18517.1
148.1201	1590.3
149.04509	15940.0
149.09642	8674.7
149.13272	20780.5
150.136	2795.6
151.07535	6112.0
151.11189	10528.1
151.1483	10291.3
153.09126	9526.8
153.12738	5852.2
155.07059	1976.5
155.08542	1774.0
155.10696	9206.5
155.14307	2388.6
157.08586	3172.8
157.10123	6597.5
157.12242	3089.2
158.96419	39710.7
159.08081	3669.5
159.11679	12829.2
161.08066	2048.1
161.09621	7409.5
161.13268	14066.2
163.0751	3112.7
163.112	7239.3
163.14815	15701.8
165.091	6758.3
165.12773	7250.3
165.1638	6142.3
166.09435	1957.9
167.05562	13365.7
167.07007	3341.3
167.10664	8548.6
167.14308	5715.3
169.08595	4314.9
169.10129	2996.2
169.12221	5384.1
171.08087	3916.4
171.11679	5726.1
171.13818	3359.0
173.09595	5001.3
173.13272	12111.2
174.13515	1596.6
175.0751	1667.6
175.11185	3776.7
175.14821	11063.0
176.15181	1594.6
177.09111	3591.5
177.12738	5618.1
177.16386	12449.9
179.1067	4440.1
179.1431	8453.2
179.17967	1870.7
181.05034	1592.9
181.0851	3356.8
181.12219	6486.2
181.15872	5537.3
183.10213	3478.6
183.1172	3307.5
183.13794	3231.4
185.09631	3409.3
185.11722	1727.8
185.13269	5306.2
185.15347	3885.6
186.13658	2050.0
187.11176	5835.4
187.14821	8432.5
189.09096	4300.8
189.112	5581.9
189.12733	3772.8
189.16422	8164.5
191.1068	4663.5
191.14307	6245.1
191.1797	7385.1
192.18314	2004.3
193.12215	3392.6
193.15872	2730.7
193.1949	3573.8
195.11713	4590.8
195.13799	4895.4
195.17418	3540.2
197.07829	2285.0
197.11726	2175.4
197.13274	4435.5
197.15353	4692.8
199.11157	2705.1
199.13289	3307.3
199.14818	5530.6
199.16936	1801.8
201.12755	4626.0
201.16414	6038.5
203.10648	6348.0
203.1275	6188.1
203.14326	3485.8
203.1797	7246.0
205.12259	3633.8
205.1588	5742.3
205.19521	5104.3
207.10184	2197.4
207.13799	4806.0
207.17476	1759.2
209.07816	2580.5
209.11748	2104.1
209.13254	3376.1
209.1537	3745.6
209.18983	1944.8
211.1122	2821.9
211.13217	1944.2
211.14803	3549.9
211.81219	3052.7
213.12779	2605.0
213.16341	4854.2
213.18513	3378.9
214.82024	1656.9
215.10745	2081.1
215.14328	2589.9
215.17953	3601.4
217.12244	3827.5
217.14326	2913.0
217.15839	3355.0
217.19507	3241.5
219.13802	2204.9
219.1748	4434.5
219.21092	2714.3
221.11812	3082.9
221.13196	1597.9
221.15352	3204.8
221.19008	2749.4
223.14798	1692.5
223.16893	2723.0
223.20586	1938.1
225.04367	3920.9
225.12814	2642.7
225.1642	2707.2
225.18362	1896.3
226.95168	55398.6
227.10712	1644.5
227.12759	5709.8
227.14264	3031.3
227.16377	1646.8
227.1788	2557.1
227.2007	1893.2
229.1434	12891.4
229.15805	3486.2
229.19514	1524.7
231.13866	2911.0
233.11742	2079.7
233.15366	3614.9
233.1897	2227.9
233.22615	2895.6
235.16914	3370.5
235.20468	2482.2
237.18512	3002.5
239.14326	2210.8
241.15813	1906.2
241.18007	3337.5
243.13832	2073.1
243.1595	1951.2
243.17448	3518.8
243.19626	2253.6
243.21048	2248.9
245.15363	2098.0
245.17374	1670.5
245.2265	4144.9
247.1694	1928.5
247.24205	3602.0
249.18533	2370.6
251.16414	2899.9
251.17862	1958.1
251.2007	1925.4
253.15793	2216.8
255.17404	1499.3
255.19557	1980.8
255.21117	1871.9
255.23131	2211.6
257.15387	1740.3
257.18933	2301.1
259.15411	2290.8
259.16992	2149.9
259.18973	3051.2
261.14902	2990.3
261.25916	1789.1
263.23679	5080.9
265.21625	3228.9
265.25375	2753.1
267.12079	1436.6
267.17331	2369.0
269.24841	1698.8
271.11389	1654.6
271.13196	1748.3
271.16895	3324.4
271.20703	1832.0
273.14618	1546.0
273.25696	4509.9
275.19995	2737.3
279.23157	3848.4
279.26764	4179.4
281.24808	1970.3
283.13226	1637.6
283.20566	2308.8
283.26312	3005.0
285.18503	2388.7
285.25748	4841.6
287.2009	2082.1
289.21634	2459.5
289.25287	2233.0
291.13901	1856.6
291.23102	1996.0
292.64722	1723.3
293.24771	1898.7
293.28427	4121.8
297.27893	5099.0
299.1796	1915.4
299.19946	2312.2
301.21619	1736.4
303.26804	6418.1
305.24756	3682.6
307.22693	2091.4
307.26297	2799.8
311.27597	1924.0
311.29382	10716.3
312.29691	1828.0
313.25244	7133.9
314.25638	1634.3
319.26382	7244.0
321.27899	16701.1
322.28265	3121.3
324.98605	3838.6
329.24731	3732.4
329.28442	3623.6
331.263	33305.5
332.26608	5227.7
333.27905	2710.8
335.29428	3642.4
339.23074	2063.8
341.0173	8380.2
342.01807	2964.8
342.99503	2687.1
343.01599	1939.4
345.27884	2881.3
347.25842	10793.6
347.29486	17338.4
348.26053	3264.6
348.29718	4113.1
349.27377	72468.5
350.27835	12760.5
351.28708	2560.1
353.30487	5891.5
355.26361	2853.6
355.29977	2764.9
357.27841	2003.2
359.02859	38682.1
360.02896	14221.8
361.02643	6180.6
361.2728	2043.6
361.31192	4357.4
363.28891	9050.8
364.293	3311.0
367.28448	35299.9
368.28748	9232.0
369.31531	2360.7
371.29431	1703.5
379.28238	2296.7
379.32242	10161.7
380.32544	3283.2
381.27832	2049.7
381.30051	19458.7
382.30298	4818.4
385.30933	2109.2
393.31528	2315.2
395.2933	2311.3
397.27359	4055.1
397.31	8821.3
398.2728	2662.9
398.31253	3775.2
399.28937	4360.6
399.32422	2694.3
411.29257	2605.8
411.32486	10154.6
412.32797	4336.7
413.30334	2993.9
413.33865	4693.2
414.3009	3038.8
414.34564	2249.6
428.35602	2767.2
428.42493	3199.1
429.08984	10534.9
429.20993	3041.5
429.26572	3739.8
429.29681	32909.6
429.33557	67077.7
429.37155	7852.0
430.08832	6049.6
430.29852	9229.8
430.33765	23208.9
430.37253	3700.2
430.44193	5365.8
431.08197	1948.2
431.1796	14917.8
431.22186	3522.3
431.28232	7285.2
431.3143	46588.0
431.35092	26891.2
431.38696	7403.7
432.31512	6821.0
432.35364	5390.5
432.38632	2271.7
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HOJ
PEPMASS=430.354038
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -4.9565; sirius atomic difference: -4C, 5H, 3N, -2O, 1Si); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HOJ
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HOJ
SCANS=1662
ADDUCT=[M+H]+
EXACTMASS=429.346738386924
FORMULA=N/A
SPLASH=splash10-0aea-3923200000-fc7fae91cc4bdb349ad9
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive HF-X
IONIZATION=ESI
CHROMATOGRAPHY=LC
55.05498	12273.0
56.88866	1869.5
57.0342	3537.6
57.07066	24475.5
59.04998	3414.7
63.82045	2306.9
64.71289	2400.8
66.0452	1936.0
67.05499	19533.6
69.03426	3672.5
69.07064	37555.6
71.04998	6173.2
71.08635	20840.1
73.04751	39626.4
73.04956	3227.1
73.06551	2543.8
73.32656	2026.3
73.39684	3168.3
74.04713	2099.7
74.45497	3189.1
79.05506	5791.0
81.07054	61109.8
83.04979	6228.0
83.08616	37764.1
85.029	5000.6
85.06545	14693.2
85.10189	9357.6
87.04478	3106.1
89.06031	6148.1
90.97727	16348.7
91.05483	5530.1
91.0579	37405.3
93.07041	19840.6
93.8576	1945.0
94.07378	2216.5
95.04993	3765.5
95.08607	67514.9
96.08947	6749.8
97.06527	19274.1
97.1017	36559.3
99.04464	7610.7
99.08102	15802.5
101.0603	6818.2
103.05066	3357.5
105.07034	14459.4
107.04967	4051.4
107.08591	26221.4
108.08942	2668.0
109.02885	2684.5
109.06529	10914.5
109.10162	59292.2
110.10504	6344.0
111.0444	13861.3
111.08076	12992.7
111.11722	18272.8
113.06009	14290.3
113.09664	6761.8
114.0737	4957.4
115.03949	9307.7
115.07581	10669.9
116.89333	1894.6
117.07035	3484.9
119.03418	5805.3
119.08586	26806.1
121.06525	4114.7
121.10149	43764.8
123.04189	5434.8
123.08075	17501.5
123.11715	42404.9
123.55288	2146.1
124.12067	5750.6
125.0601	7919.4
125.09644	16344.5
125.13294	5212.5
127.07565	23288.8
127.11211	7074.4
129.0551	7769.0
129.07008	2361.8
129.0912	7163.9
131.08577	12504.3
133.06506	2831.2
133.08603	3545.2
133.10133	24400.4
134.10486	3795.5
135.08069	12101.6
135.11705	34396.5
136.12045	4554.6
137.05972	3858.3
137.09645	15605.5
137.13263	21500.4
138.09166	7008.4
139.07552	4640.2
139.11214	14640.6
141.09122	17523.2
143.07065	9478.2
143.08582	9088.5
143.10683	5755.3
145.06476	2061.2
145.10144	16762.7
147.08052	8317.7
147.11697	23506.8
148.1209	2851.7
149.0451	27785.4
149.06017	2573.0
149.09653	10658.9
149.13263	30081.0
150.13586	3112.6
151.07553	8420.1
151.11198	9409.5
151.14822	9696.6
153.05508	3119.3
153.09116	8020.8
153.12758	6151.3
155.10675	19526.8
156.11014	2420.7
157.08612	5746.8
157.10126	10436.6
157.12256	5960.3
158.96417	13444.6
159.08052	3365.3
159.11703	18693.8
161.0813	3835.3
161.09625	5129.1
161.13251	24975.6
162.13559	3190.4
163.07561	3770.9
163.11189	9963.3
163.14839	18399.2
165.09114	9104.4
165.12778	6465.1
165.16402	5407.7
167.05559	23189.6
167.0701	2779.5
167.10674	10256.8
167.1434	5808.1
169.08635	5283.3
169.12242	4455.2
171.08086	8925.3
171.10187	4166.8
171.11711	8840.6
171.13814	3783.5
172.6917	2139.8
173.09647	7085.1
173.11842	2325.1
173.13269	19803.7
175.07547	2284.3
175.0968	2788.9
175.1122	6218.3
175.14842	11671.6
176.22505	2151.8
177.09114	4159.4
177.12781	6394.3
177.16397	10808.9
178.13162	2497.3
179.10707	4505.9
179.14301	10497.6
179.18047	3468.4
181.12279	4201.8
181.15907	4695.6
183.10237	3123.0
183.11732	8215.0
183.13829	5016.3
183.75095	2235.2
185.09581	2846.8
185.1328	9475.4
185.15399	5841.9
187.11221	6169.0
187.14822	12318.5
189.09138	7833.0
189.11241	4966.3
189.12738	3896.8
189.16412	9460.4
191.10658	5054.7
191.14284	5048.5
191.17978	9049.8
193.12274	6675.8
193.15886	5322.8
193.19543	4731.4
195.11717	4514.0
195.13853	7647.7
195.17461	3459.5
197.07912	3208.9
197.1328	4609.4
197.15393	11609.2
199.11255	5402.4
199.13319	4887.4
199.14841	7352.9
199.16975	3173.6
201.12746	7292.2
201.14882	3646.3
201.1636	10296.0
202.1669	2107.2
203.10686	14994.6
203.12801	2459.6
203.14336	6423.5
203.17975	5534.5
205.12273	6899.1
205.15903	7439.4
205.19547	7146.9
207.13837	3721.6
207.17424	3297.9
209.07933	3857.0
209.1331	2859.1
209.15388	5105.0
209.92458	3465.5
210.59576	4234.6
211.09395	2833.4
211.14857	8142.9
211.16949	3919.0
213.12778	4047.4
213.16386	3303.2
213.1855	2281.3
215.14404	6812.7
215.17973	4164.5
216.11299	2436.9
216.18321	2469.5
217.12242	5955.1
217.14418	4198.9
217.15881	2613.4
217.19537	5621.4
219.13872	4456.2
219.17435	4947.4
219.21126	5500.9
221.11751	6353.1
221.15363	3319.4
221.19016	3794.4
223.13377	2879.6
223.16939	4615.7
225.04369	7005.7
225.12796	4907.2
225.16425	4262.3
226.95164	29642.0
227.1277	3729.3
227.14293	2862.0
227.17978	3372.2
227.20041	4702.8
229.1225	3597.7
229.14404	5287.7
229.15831	2301.5
229.19598	2605.4
231.13866	5027.0
231.17572	2265.5
233.15369	3753.3
233.22687	3708.0
235.13261	2725.1
235.14728	2888.5
235.16936	3717.8
235.20656	3102.4
237.18523	4187.8
237.22134	2350.1
241.18018	4018.4
243.13855	3680.3
243.17497	2662.3
245.15387	4076.7
245.22647	7187.0
247.17052	2535.2
247.24214	3674.7
249.1651	2806.3
249.18437	4358.6
251.16403	3937.2
251.17862	2673.7
251.20099	3170.0
251.23729	3930.1
253.15878	2927.7
255.17403	2177.1
255.19508	5960.2
255.21048	3433.3
255.23318	3480.4
257.15424	4628.1
261.1492	4348.1
261.18408	2443.9
261.25842	2561.3
263.17987	2329.2
263.20068	2719.8
263.23679	3473.9
265.25281	2483.3
267.17484	3077.7
269.19122	3223.5
269.2478	3244.5
271.16895	4482.0
273.18393	2374.8
273.22165	2601.8
273.25757	5862.6
275.20111	3029.4
283.20547	3505.2
283.26328	4589.9
285.18573	3401.6
285.25809	3778.6
291.23245	3074.1
293.28464	4324.7
297.27841	4210.7
299.25745	3198.7
303.23218	2174.6
303.26886	6572.9
305.24792	4539.5
307.26355	3700.3
311.23691	3003.1
311.27579	2499.7
311.29364	10374.3
313.25269	4967.7
313.28961	5083.0
319.20593	2787.1
319.26416	6082.9
321.27884	18868.1
324.9873	7032.9
329.24728	5640.9
329.26657	4500.3
329.28632	2962.0
331.26328	33032.4
332.26648	6622.5
333.27969	4898.9
335.29355	4751.8
337.25311	3281.1
341.01794	16240.1
342.01883	5572.0
342.99585	4351.0
344.99597	2382.8
345.27869	6267.8
347.25885	12066.6
347.2951	12093.0
348.26129	3427.3
348.29855	3842.6
349.27396	42225.0
350.27682	7089.1
351.32538	2360.8
353.28445	3958.5
353.30594	3601.1
355.30011	5007.5
359.02884	74984.0
360.02914	22189.2
361.02646	12944.4
361.31021	2902.4
362.02661	3429.5
363.28989	10971.8
364.29346	3477.9
365.26865	3000.5
367.28439	24052.7
368.28812	5705.3
371.25769	3205.8
371.2937	3366.9
372.29868	2213.7
379.3223	13434.8
380.32556	2603.3
381.27731	3302.5
381.30035	17433.8
382.30426	5169.6
393.3139	2382.7
397.2756	4645.8
397.31042	16277.8
398.27725	2848.2
398.31226	4376.7
399.28949	4128.5
411.29611	3122.7
411.32529	14760.8
412.3288	7165.4
413.30484	5475.1
413.33908	4253.2
414.302	2973.2
428.32074	2883.1
428.35254	4389.5
429.08987	17146.3
429.20929	4728.7
429.24326	4923.6
429.29752	27134.6
429.33646	108091.6
429.3725	9533.4
430.09039	7842.0
430.30011	11291.7
430.33881	38781.9
430.3721	3835.6
430.4411	6201.4
431.08749	5065.7
431.17886	16900.2
431.25839	5781.1
431.28589	7801.6
431.315	42648.3
431.35126	29960.5
431.38763	5920.4
432.31467	13996.7
432.35376	6692.1
432.39029	2546.6
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HOK
PEPMASS=430.379041
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -4.9315; sirius atomic difference: 1C, 5H, 3N, -4O; buddy atomic difference: 1C, 5H, 3N, -4O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HOK
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HOK
SCANS=1663
ADDUCT=[M+H]+
EXACTMASS=429.37174141
FORMULA=N/A
SPLASH=splash10-00or-0920700000-325e4f193df893a8065a
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
83.08945	35.0
85.10264	28.0
86.10447	35.0
89.0565	16.0
111.12303	24.0
115.05613	34.0
121.06286	19.0
121.09898	22.0
125.12901	28.0
132.08551	34.0
135.08116	26.0
135.11681	24.0
136.08833	34.0
141.16214	28.0
149.09692	71.0
151.14146	20.0
153.11783	31.0
159.11659	28.0
161.0546	29.0
163.11099	160.0
163.14818	48.0
164.08157	52.0
165.08984	905.0
166.09814	60.0
166.13785	25.0
166.27008	16.0
166.34041	18.0
173.09686	63.0
173.12721	21.0
175.07994	18.0
177.08977	162.0
177.12617	59.0
178.08942	33.0
178.13022	32.0
179.10751	34.0
189.097	31.0
191.10982	91.0
193.105	20.0
200.12036	19.0
203.14072	20.0
205.12209	150.0
206.12614	137.0
215.13742	25.0
216.12054	17.0
219.136	124.0
220.14259	27.0
233.1561	60.0
241.97359	20.0
247.16631	45.0
260.1123	17.0
261.18506	26.0
283.23404	25.0
303.23056	40.0
320.26776	24.0
329.28564	51.0
331.27164	20.0
347.29517	20.0
361.01697	17.0
361.29562	19.0
370.19846	29.0
383.10553	17.0
383.36917	17.0
411.36746	16.0
414.33557	23.0
424.26968	16.0
427.31216	44.0
428.2233	26.0
428.27213	21.0
428.32635	66.0
428.75558	35.0
429.13373	21.0
429.19449	33.0
429.284	142.0
429.37302	823.0
429.42148	32.0
430.37918	436.0
430.99698	25.0
431.22531	22.0
431.29422	34.0
431.37549	92.0
431.47797	20.0
431.72821	24.0
432.38257	52.0
582.54919	21.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HOL
PEPMASS=430.401627
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.76
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -4.9089; sirius atomic difference: -6C, 1H, 6B, 3N, -4O, 1Si); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HOL
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HOL
SCANS=1664
ADDUCT=[M+H]+
EXACTMASS=429.394326586914
FORMULA=N/A
SPLASH=splash10-001j-4539500000-54fd2cb5ce04b394abb8
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
57.06921	149.1
58.63501	13.0
60.0425	154.2
60.07854	152.9
61.01315	87.7
62.98936	140.3
63.85405	43.5
67.05199	126.1
77.00359	38.1
80.04826	50.0
80.94405	73.8
81.06794	70.2
82.94375	35.2
85.10087	84.2
86.10309	98.3
89.05841	134.8
91.05342	74.1
97.10242	178.3
97.13841	9.1
97.15166	5.2
98.09765	115.2
98.56166	17.1
98.98302	207.5
99.03395	13.0
99.05968	129.2
102.12902	61.5
104.05764	40.9
105.01518	79.7
107.08647	35.8
109.10067	119.2
111.08022	146.3
111.12019	7.0
113.1328	30.0
114.09373	94.2
115.00468	166.6
115.07718	75.3
120.08643	86.0
122.10159	61.2
129.0368	60.6
130.04616	245.2
130.08994	6.1
133.06969	208.2
133.08356	132.8
133.48305	31.1
134.06802	76.4
136.11926	103.6
136.14728	9.0
136.1785	5.0
147.06522	69.2
147.07962	59.9
156.14059	22.4
159.39168	12.0
160.10794	149.1
164.1088	59.3
170.95865	34.5
172.1143	94.4
174.14977	134.5
174.40062	11.0
178.12572	134.1
192.10957	19.9
192.16093	20.0
201.20193	80.5
211.18419	79.4
236.0834	12.2
239.23447	167.4
240.12234	23.4
254.24493	59.3
255.24768	123.7
256.26178	203.7
256.75793	17.2
260.49741	15.9
263.13599	62.5
263.20319	36.0
268.29218	70.7
269.24188	17.0
274.21399	43.1
283.04898	125.3
284.98184	152.4
285.022	9.0
294.31525	19.6
297.28046	681.4
297.3678	5.3
301.13705	21.2
301.18066	99.4
301.27811	63.3
303.2254	101.5
303.28897	43.5
304.04468	87.0
309.27225	129.5
310.27557	56.9
310.64441	40.1
311.18814	24.7
311.28815	520.6
311.37189	8.0
316.19186	48.8
318.26941	75.9
320.19739	91.0
326.96002	28.0
329.28491	68.1
331.52527	12.2
333.12177	79.0
333.1488	104.0
334.30884	32.0
335.15393	265.8
335.27454	80.4
338.11484	47.6
339.34717	130.0
339.37259	41.7
342.3443	173.4
342.48608	17.1
342.63977	71.5
343.20947	8.4
347.29828	109.0
348.96906	43.8
352.8801	124.2
353.09955	72.2
361.33197	105.1
362.32141	47.3
367.08994	48.6
367.18112	170.8
374.3085	123.9
374.34067	124.2
375.84021	18.1
376.78668	33.7
379.12189	57.3
380.21667	7.1
380.33319	91.2
380.99057	97.4
381.18814	22.0
394.30911	7.5
394.3541	33.2
395.35501	21.4
398.29025	88.1
398.34296	222.6
398.37131	206.3
398.41589	126.0
399.15918	18.0
399.83167	25.9
402.75623	24.0
412.35934	187.5
413.3064	25.4
419.04102	22.0
423.13425	35.0
430.07947	42.6
430.19843	30.7
430.28156	199.2
430.32532	272.7
430.40079	1574.6
430.48941	10.7
430.67377	46.5
430.78159	31.1
430.89188	18.0
431.03091	26.3
431.18622	92.1
431.29382	28.8
431.34433	30.6
431.38763	27.2
431.76303	16.1
432.17099	52.0
437.24551	19.9
441.16675	113.6
455.71976	17.9
470.41428	13.3
522.87299	49.0
612.63269	60.4
726.87659	26.8
747.40564	13.4
841.19238	16.5
841.5567	30.2
977.29407	26.1
1010.57153	29.8
1264.99548	29.8
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HOM
PEPMASS=431.18396
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -4.1265; buddy atomic difference: 1C, -16H); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HOM
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HOM
SCANS=1665
ADDUCT=[M+H]+
EXACTMASS=430.176659960938
FORMULA=N/A
SPLASH=splash10-0239-0139400000-c380a55f63cde512dacc
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap Velos
IONIZATION=ESI
CHROMATOGRAPHY=LC
95.16065	11.3
97.25928	3.9
99.13708	3.9
101.27023	4.4
107.17745	5.5
111.25275	6.7
113.12848	25.4
115.17215	14.2
116.98802	24.4
121.11455	9.5
123.09653	6.4
125.04861	15.3
127.1525	37.1
129.19409	25.6
135.08548	8.6
137.11998	15.4
138.00934	9.1
139.16208	20.9
141.04022	16.9
143.20267	48.2
151.17126	4.8
153.17215	4.6
159.22479	31.7
161.07706	12.1
164.01895	9.8
165.06171	3.9
167.31171	6.9
169.19434	15.8
171.12526	8.6
172.17616	6.8
178.02173	4.6
179.36896	4.5
181.12747	12.4
183.15179	30.8
185.12048	37.0
186.09061	3.9
187.20627	48.8
191.08951	10.3
193.21114	8.3
197.63998	33.8
199.23965	27.4
200.30304	8.8
201.1521	62.5
201.85138	4.3
205.21481	2.8
207.15256	4.7
209.16998	7.9
211.06006	3.8
213.40372	38.4
215.16818	29.7
217.30261	18.5
219.09579	4.3
225.12903	28.7
227.18066	37.2
229.12524	9.2
231.07755	12.3
235.26859	5.6
237.35654	5.3
239.16043	8.6
241.14291	10.4
243.23801	70.3
245.25128	48.3
247.07114	9.2
248.27011	5.1
251.22089	6.7
255.27856	27.3
256.02661	5.2
257.16501	36.6
259.16	34.5
260.3609	18.1
261.31058	2.1
267.10809	11.1
269.14279	13.3
270.18008	4.3
271.30215	9.6
272.18842	5.7
273.21494	27.7
275.13531	12.5
276.09476	9.4
279.28842	5.5
281.13193	14.3
283.2702	53.8
285.34897	46.3
286.34753	10.3
287.12848	46.9
289.11514	9.4
295.33987	26.2
297.07315	4.2
299.21307	98.3
300.10309	6.6
301.19473	175.2
301.81204	5.0
303.01328	11.5
309.11954	10.4
311.3064	100.3
312.31396	4.2
313.27173	14.0
315.30991	39.2
317.31348	64.3
319.34668	11.9
325.16107	35.6
326.09521	14.6
327.24268	82.1
329.28522	143.0
333.16507	25.7
337.35992	3.1
339.22452	42.0
341.35458	70.3
342.05746	6.7
343.1525	45.4
344.28262	2.5
345.41165	59.7
346.30243	3.4
347.28903	15.4
349.14709	35.0
350.50406	7.5
352.53778	14.9
353.57562	40.2
354.19965	8.0
355.19186	72.5
357.2634	65.0
358.55133	12.8
359.26077	38.4
365.48599	4.4
367.35571	9.8
369.22934	61.7
370.34924	49.7
371.22919	523.6
373.34488	148.2
374.49811	21.0
377.32166	19.4
383.20782	14.2
384.2601	9.7
385.25241	205.1
386.3056	19.9
387.27567	245.6
389.38126	41.1
393.22815	14.6
394.41351	6.3
395.29889	120.0
397.23828	69.0
398.40317	7.1
399.46741	18.0
401.43588	47.2
402.38867	2.5
403.30313	24.6
403.9498	20.0
406.7739	16.3
412.38925	114.0
413.25906	395.9
414.0397	7.7
415.34796	3.6
430.50125	221.8
431.31311	392.6
432.33066	46.4
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HON
PEPMASS=431.309203
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -4.0013; buddy atomic difference: -8C, -4H, 8N, -1O); potential ISF; spectral match to CCMSLIB00006423001, Hecogenin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HON
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HON
SCANS=1666
ADDUCT=[M+H]+
EXACTMASS=430.30190286845
FORMULA=N/A
SPLASH=splash10-001i-0003900000-5f538456cb1a494ded0a
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=SCIEX
INSTRUMENT_MODEL=TripleTOF 5600
IONIZATION=ESI
CHROMATOGRAPHY=LC
59.01782	0.0
95.05061	0.0
125.09818	0.0
139.03815	0.0
169.08875	0.0
187.09837	0.0
255.23332	0.0
256.23257	0.0
261.13501	0.0
263.24612	0.0
296.22897	0.0
298.24176	0.0
315.27112	0.0
317.28558	0.1
327.27866	0.0
329.28558	0.0
331.26395	0.0
331.29736	0.0
333.28448	0.0
339.2731	0.0
343.30133	0.0
345.27689	0.0
345.28964	0.0
347.29639	0.0
357.28265	0.1
357.31992	0.0
359.29837	0.0
367.31018	0.0
369.27649	0.0
369.31372	0.0
369.33844	0.0
370.25928	0.0
375.28384	0.0
375.30444	0.0
380.29959	0.0
381.30011	0.0
381.3168	0.0
385.31543	0.0
385.3302	0.0
387.28412	0.1
387.31418	0.1
395.2962	0.0
398.23978	0.0
398.27588	0.0
398.31561	0.1
398.34674	0.0
399.30569	0.0
399.32388	0.0
413.30545	0.1
413.32401	0.0
414.33209	0.0
431.03342	0.0
431.13577	0.0
431.16803	0.0
431.19	0.0
431.20172	0.0
431.22614	0.1
431.28088	0.3
431.3143	0.8
431.36246	0.0
431.37173	0.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HOO
PEPMASS=431.31157
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -3.9989; sirius atomic difference: 1C, -1O); potential ISF; spectral match to CCMSLIB00006423041, Hecogenin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HOO
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HOO
SCANS=1667
ADDUCT=[M+H]+
EXACTMASS=430.304270212309
FORMULA=N/A
SPLASH=splash10-001i-0004900000-254bf261a94cb5309db1
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=SCIEX
INSTRUMENT_MODEL=TripleTOF 5600
IONIZATION=ESI
CHROMATOGRAPHY=LC
123.04221	0.0
125.09705	0.0
138.02959	0.0
139.03951	0.0
141.05998	0.0
157.12088	0.0
173.08546	0.0
187.09534	0.0
255.23145	0.0
256.23663	0.0
261.134	0.0
263.24008	0.0
291.23462	0.0
296.23309	0.0
297.24069	0.0
313.2533	0.0
315.26813	0.0
317.25052	0.0
317.28339	0.1
327.26706	0.0
329.28195	0.1
333.27747	0.0
341.28333	0.0
343.26431	0.0
343.29642	0.0
345.27777	0.0
345.31894	0.0
347.25604	0.0
347.29199	0.0
355.29407	0.0
357.27988	0.0
359.28964	0.0
359.30096	0.0
359.33279	0.0
369.284	0.0
369.3158	0.1
370.29218	0.0
375.28281	0.0
380.30396	0.0
381.31693	0.1
381.34515	0.0
385.30661	0.1
387.29089	0.1
387.32483	0.1
389.30801	0.0
395.29492	0.1
397.28986	0.0
397.31094	0.0
398.28387	0.0
398.32178	0.1
398.35364	0.0
399.32611	0.0
413.24112	0.0
413.26608	0.0
413.30453	0.3
414.31491	0.0
431.03107	0.0
431.17776	0.0
431.20023	0.1
431.23572	0.1
431.31528	1.3
431.37744	0.0
431.40689	0.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HOP
PEPMASS=431.313405
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=44.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -3.9971; sirius atomic difference: -4C, 2N, 1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HOP
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HOP
SCANS=1668
ADDUCT=[M+H]+
EXACTMASS=430.30610471
FORMULA=N/A
SPLASH=splash10-06vj-1925300000-439595396126a4bd4a34
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HOQ
PEPMASS=431.313584
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -3.9969); potential ISF; spectral match to CCMSLIB00006423001, Hecogenin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HOQ
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HOQ
SCANS=1669
ADDUCT=[M+H]+
EXACTMASS=430.306284187373
FORMULA=N/A
SPLASH=splash10-001i-0001900000-16ce3350442c95e3cfb7
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=SCIEX
INSTRUMENT_MODEL=TripleTOF 5600
IONIZATION=ESI
CHROMATOGRAPHY=LC
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431.03741	0.0
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431.17694	0.0
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431.31531	0.8
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HOR
PEPMASS=431.313569
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=33.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -3.9969; sirius atomic difference: 1C, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HOR
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HOR
SCANS=1670
ADDUCT=[M+H]+
EXACTMASS=430.30626945
FORMULA=N/A
SPLASH=splash10-0002-0896300000-010ea9b722091b0095db
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HOS
PEPMASS=431.31409
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=33.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -3.9964; sirius atomic difference: 1C, -1O; buddy atomic difference: 1C, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HOS
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HOS
SCANS=1671
ADDUCT=[M+H]+
EXACTMASS=430.30679017
FORMULA=N/A
SPLASH=splash10-0002-0986300000-f0b96b033f4400a53d54
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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597.31531	180.0
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674.33124	180.0
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1293.02393	280.0
1357.64673	224.0
1364.83521	148.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HOT
PEPMASS=431.340045
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=40.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -3.9705; sirius atomic difference: -2C, 4H, 1O; buddy atomic difference: -2C, 4H, 1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HOT
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HOT
SCANS=1672
ADDUCT=[M+H]+
EXACTMASS=430.332745166016
FORMULA=N/A
SPLASH=splash10-01qi-5791400000-84cc74a2c5cf65b2cc36
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
43.00832	14.7
43.01947	79.0
44.99825	165.8
55.01826	14.4
55.0467	16.9
57.0356	33.1
58.00561	218.9
59.01345	83.4
67.04604	23.1
69.03502	31.6
71.0511	43.0
71.14771	5.3
73.01302	56.1
73.02905	133.9
81.03457	17.0
83.05026	155.1
85.0657	79.4
87.03788	80.8
99.08221	225.7
111.08294	56.0
113.09661	306.9
125.09801	90.0
127.07802	39.1
127.11241	146.5
129.06726	58.1
129.09007	112.0
139.08849	9.1
139.11285	174.0
143.10721	230.0
143.84746	11.1
149.09984	53.1
151.1194	20.8
153.0905	30.6
153.12242	40.3
155.09555	30.5
155.14319	74.2
157.12415	109.4
158.79233	21.0
167.14555	141.3
169.08867	27.6
173.10904	47.5
183.17598	16.3
187.13496	64.2
192.98941	21.3
195.17802	50.5
197.13878	29.7
197.15433	57.5
197.18829	14.0
207.21512	11.3
211.16936	170.0
211.20444	46.3
213.16241	18.4
223.17183	34.4
225.18843	226.3
225.22443	15.2
227.19931	46.1
237.11261	28.1
237.18179	30.5
237.21904	19.1
239.10144	30.5
239.20277	457.4
239.40346	22.0
241.18484	75.9
241.22063	111.0
249.21942	77.6
251.20259	128.0
251.23621	29.4
253.19531	37.1
253.21782	12.7
254.37332	17.4
255.17307	22.1
255.19659	138.1
255.22443	14.2
263.18341	20.2
263.23868	93.7
265.21646	138.0
267.19861	33.1
267.58536	8.0
269.15308	48.1
269.21277	194.9
269.4028	5.0
279.23334	69.4
281.1857	27.0
281.21298	23.5
287.94	22.0
295.22653	28.5
297.24863	13.1
299.22821	17.0
329.28543	49.0
335.29819	22.0
346.90253	21.2
347.29852	76.4
347.88791	22.0
365.30869	109.2
367.31931	22.0
375.18216	22.0
383.31799	63.0
385.34125	17.2
413.33109	110.3
429.26678	12.0
429.32202	53.2
431.00266	16.0
431.08875	24.0
431.25378	15.2
431.28973	45.1
431.33948	856.7
431.68085	15.8
431.72748	5.1
431.80984	7.0
1321.95667	21.5
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HOU
PEPMASS=431.340177
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=40.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -3.9703; sirius atomic difference: -2C, 4H, 1O; buddy atomic difference: -2C, 4H, 1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HOU
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HOU
SCANS=1673
ADDUCT=[M+H]+
EXACTMASS=430.332876669034
FORMULA=N/A
SPLASH=splash10-03ec-4691200000-f3df643efdab1a757720
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
43.00808	44.3
43.01754	121.4
44.99762	250.3
55.01814	32.4
57.0335	131.7
58.0054	249.9
59.01281	155.0
69.03261	82.9
71.01401	110.3
71.0497	115.5
72.995	26.6
73.01875	65.3
73.02856	237.9
73.14874	18.2
73.97858	31.4
73.99938	50.2
74.03416	25.7
81.03439	23.2
83.05009	153.6
84.01344	46.4
85.06541	157.6
87.04574	19.0
95.04925	15.0
97.06454	44.1
99.0507	7.2
99.08089	545.0
99.11073	7.0
99.24149	16.0
111.07561	67.0
113.02171	18.0
113.06904	23.0
113.09697	602.9
113.13886	8.0
114.01173	9.2
125.08227	49.1
125.34907	16.0
127.11449	186.2
129.06697	42.0
129.09109	82.3
137.09836	78.1
137.13072	30.5
139.11249	52.0
139.36528	28.0
141.09207	55.8
141.12837	215.7
143.07329	57.4
143.10641	443.2
143.99223	15.0
151.15289	73.0
151.36963	9.0
153.08798	29.5
153.12697	67.5
155.10808	57.1
155.14146	116.2
155.21568	16.1
157.1234	526.1
157.54903	5.1
159.13991	18.7
167.14384	24.7
169.12262	64.3
169.15692	60.1
171.13922	132.4
171.56633	10.0
172.11443	8.0
173.11768	35.5
181.15987	130.8
182.13416	29.0
183.17462	106.0
187.13469	45.5
195.17773	69.7
197.15421	83.4
197.18875	88.8
200.14594	9.1
201.13284	18.0
207.19075	36.4
209.173	20.4
209.18977	140.5
211.17015	518.1
211.20915	134.2
213.18239	76.6
221.17522	17.4
223.13664	30.8
223.16951	60.6
223.19051	80.2
223.20688	36.2
225.11044	13.8
225.18517	459.6
225.22472	33.2
226.69386	15.0
227.19995	58.4
233.16139	45.1
237.19014	71.0
237.22304	65.6
237.47865	18.8
238.03964	10.7
239.13831	68.4
239.16359	56.5
239.20271	424.3
239.23984	41.0
239.60867	5.0
240.18143	57.6
241.17818	184.1
241.21609	127.2
248.95831	31.4
249.22322	84.0
251.20055	182.0
253.17999	40.5
253.21906	76.8
255.19778	169.7
255.24352	39.4
263.20078	90.2
263.23212	132.8
265.18692	26.1
265.216	191.0
267.17908	45.7
267.22876	5.0
268.20685	58.0
269.1698	52.6
269.21231	458.4
271.19174	25.1
271.22733	42.9
275.26428	36.4
277.25708	34.3
279.23407	227.6
281.21384	60.7
283.21506	90.5
285.20728	32.0
295.23035	14.2
297.20624	44.0
311.22513	12.7
329.28467	23.1
331.30051	39.0
333.27203	23.2
347.29468	142.4
353.26999	15.0
353.30896	52.0
365.22989	20.2
365.30798	38.2
375.28543	32.8
377.31271	18.3
381.30344	16.1
383.3175	157.9
385.3287	19.4
413.26813	31.0
413.33148	71.0
413.41101	5.2
429.27457	38.2
429.31876	107.1
431.21692	25.0
431.25284	29.6
431.33707	945.3
431.48962	24.2
431.64755	14.0
431.81265	23.7
432.07123	11.0
432.28314	5.5
1119.75562	26.3
1272.16553	8.1
1434.68958	17.5
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HOV
PEPMASS=431.343191
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -3.9673; sirius atomic difference: -3C, 4H, 2N; buddy atomic difference: 4C, 2N); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HOV
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HOV
SCANS=1674
ADDUCT=[M+H]+
EXACTMASS=430.335890511068
FORMULA=N/A
SPLASH=splash10-00lr-4953800000-00b23ba97d137e0680f7
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
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111.1162	186.0
119.08424	463.7
119.11826	9.0
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119.38099	25.6
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167.06891	1847.9
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339.22342	17.1
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346.07147	26.2
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347.89813	30.1
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357.26816	36.2
361.26886	71.3
367.17712	57.3
367.31046	79.2
369.27148	43.4
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370.31311	77.9
371.33261	23.9
375.28876	51.3
376.36215	65.0
377.27435	82.7
385.34277	260.7
387.24051	28.1
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413.97165	12.4
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414.37842	17.8
431.18808	37.6
431.26343	171.4
431.31235	2484.1
431.34497	1852.2
431.44159	251.6
432.15811	89.9
432.21442	121.5
432.31262	347.4
432.34976	194.5
432.55069	44.5
432.78415	17.4
467.92615	17.4
476.30783	144.7
488.05331	53.0
496.32278	135.6
506.36328	69.5
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HOW
PEPMASS=431.349942
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -3.9606; sirius atomic difference: -3C, 4H, 2N; buddy atomic difference: 2C, 4H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HOW
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HOW
SCANS=1675
ADDUCT=[M+H]+
EXACTMASS=430.34264244
FORMULA=N/A
SPLASH=splash10-01q9-0665900000-79caa94a873041ce8569
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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1991.60107	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HOX
PEPMASS=431.349982
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -3.9605; sirius atomic difference: -3C, 4H, 2N; buddy atomic difference: 2C, 4H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HOX
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HOX
SCANS=1676
ADDUCT=[M+H]+
EXACTMASS=430.34268183
FORMULA=N/A
SPLASH=splash10-01q9-1766900000-3aaed8d5ba87c74bf1f5
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
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PEPMASS=431.349921
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -3.9606; sirius atomic difference: 2C, 4H, -2O; buddy atomic difference: 2C, 4H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HOY
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HOY
SCANS=1677
ADDUCT=[M+H]+
EXACTMASS=430.34262084
FORMULA=N/A
SPLASH=splash10-001i-0776900000-07f4e5f5ea75123d3845
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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BEGIN IONS
TITLE=GNPS2LIB00000009HOZ
PEPMASS=431.350037
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -3.9605; sirius atomic difference: -3C, 4H, 2N; buddy atomic difference: 2C, 4H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HOZ
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HOZ
SCANS=1678
ADDUCT=[M+H]+
EXACTMASS=430.34273662
FORMULA=N/A
SPLASH=splash10-0159-2921100000-aa51310591f617355188
MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -3.9604; sirius atomic difference: 2C, 4H, -2O; buddy atomic difference: 2C, 4H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HP0
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HP0
SCANS=1679
ADDUCT=[M+H]+
EXACTMASS=430.34277288
FORMULA=N/A
SPLASH=splash10-01si-1886900000-6f18ac8ce99b5500685f
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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1751.27563	20.0
1752.84009	20.0
1853.23792	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HP1
PEPMASS=431.350079
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -3.9604; sirius atomic difference: -3C, 4H, 2N; buddy atomic difference: 2C, 4H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HP1
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HP1
SCANS=1680
ADDUCT=[M+H]+
EXACTMASS=430.34277887
FORMULA=N/A
SPLASH=splash10-01si-0784900000-5a8e4f6d3e6f227ca297
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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1999.15442	20.0
2005.43518	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HP2
PEPMASS=431.350156
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -3.9603; sirius atomic difference: -3C, 4H, 2N; buddy atomic difference: 2C, 4H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HP2
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HP2
SCANS=1681
ADDUCT=[M+H]+
EXACTMASS=430.34285585
FORMULA=N/A
SPLASH=splash10-01si-1886900000-d53cb16e75fd435aa291
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HP3
PEPMASS=431.35035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -3.9602; sirius atomic difference: -3C, 4H, 2N; buddy atomic difference: 2C, 4H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HP3
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HP3
SCANS=1682
ADDUCT=[M+H]+
EXACTMASS=430.34304957
FORMULA=N/A
SPLASH=splash10-003r-0665900000-13b9e6172716d80b2142
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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1944.604	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HP4
PEPMASS=431.35083
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -3.9597; sirius atomic difference: -3C, 4H, 2N; buddy atomic difference: 2C, 4H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HP4
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HP4
SCANS=1683
ADDUCT=[M+H]+
EXACTMASS=430.34353008
FORMULA=N/A
SPLASH=splash10-00lr-2920200000-baab377c1872513ced2a
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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235.12422	32.0
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375.17328	26.0
376.29529	47.0
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413.37845	35.0
429.37256	20.0
430.38184	56.0
431.35132	189.0
432.36465	72.0
433.31302	28.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HP5
PEPMASS=431.350816
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -3.9597; sirius atomic difference: -3C, 4H, 2N; buddy atomic difference: 2C, 4H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HP5
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HP5
SCANS=1684
ADDUCT=[M+H]+
EXACTMASS=430.34351583
FORMULA=N/A
SPLASH=splash10-001i-0878900000-f9d99457e4f1ea395048
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HP6
PEPMASS=431.350854
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -3.9596; sirius atomic difference: 2C, 4H, -2O; buddy atomic difference: 2C, 4H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HP6
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HP6
SCANS=1685
ADDUCT=[M+H]+
EXACTMASS=430.34355446
FORMULA=N/A
SPLASH=splash10-001i-0757900000-bc93946318d776a8fb09
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HP7
PEPMASS=431.350945
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -3.9596; sirius atomic difference: -3C, 4H, 2N; buddy atomic difference: 2C, 4H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HP7
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HP7
SCANS=1686
ADDUCT=[M+H]+
EXACTMASS=430.34364474
FORMULA=N/A
SPLASH=splash10-001i-1875901000-b9a0644e01e70a244b17
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
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PEPMASS=431.350902
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -3.9596; sirius atomic difference: 2C, 4H, -2O; buddy atomic difference: 2C, 4H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HP8
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HP8
SCANS=1687
ADDUCT=[M+H]+
EXACTMASS=430.34360163
FORMULA=N/A
SPLASH=splash10-003r-1986700000-d988dfe3850dd9669b91
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HP9
PEPMASS=431.350919
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -3.9596; sirius atomic difference: 2C, 4H, -2O; buddy atomic difference: 2C, 4H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HP9
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HP9
SCANS=1688
ADDUCT=[M+H]+
EXACTMASS=430.34361921
FORMULA=N/A
SPLASH=splash10-001i-0546900000-3316f3d97f117a3d37c1
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HPA
PEPMASS=431.351048
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -3.9595; buddy atomic difference: 2C, 4H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HPA
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HPA
SCANS=1689
ADDUCT=[M+H]+
EXACTMASS=430.34374752
FORMULA=N/A
SPLASH=splash10-001i-0566900000-30a7680eb5366b2187ce
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HPB
PEPMASS=431.351145
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -3.9594; sirius atomic difference: 2C, 4H, -2O; buddy atomic difference: 2C, 4H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HPB
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HPB
SCANS=1690
ADDUCT=[M+H]+
EXACTMASS=430.34384542
FORMULA=N/A
SPLASH=splash10-01si-0776900000-d83f56945bdb99be272f
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HPC
PEPMASS=431.35124
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -3.9593; sirius atomic difference: 2C, 4H, -2O; buddy atomic difference: 2C, 4H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HPC
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HPC
SCANS=1691
ADDUCT=[M+H]+
EXACTMASS=430.34394015
FORMULA=N/A
SPLASH=splash10-01si-0654900000-addd7eafe0d5bf3628dd
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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1908.07019	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HPD
PEPMASS=431.351236
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -3.9593; sirius atomic difference: 2C, 4H, -2O; buddy atomic difference: 2C, 4H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HPD
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HPD
SCANS=1692
ADDUCT=[M+H]+
EXACTMASS=430.34393584
FORMULA=N/A
SPLASH=splash10-01u0-0877900000-908fa3522982289c2afc
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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1996.48706	20.0
2002.01611	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HPE
PEPMASS=431.351242
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -3.9593; sirius atomic difference: 2C, 4H, -2O; buddy atomic difference: 2C, 4H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HPE
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HPE
SCANS=1693
ADDUCT=[M+H]+
EXACTMASS=430.34394205
FORMULA=N/A
SPLASH=splash10-03yi-0653900000-a6b82952cdf3f2e3ae32
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HPF
PEPMASS=431.351278
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -3.9592; sirius atomic difference: 2C, 4H, -2O; buddy atomic difference: 2C, 4H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HPF
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HPF
SCANS=1694
ADDUCT=[M+H]+
EXACTMASS=430.34397784
FORMULA=N/A
SPLASH=splash10-003r-0555900000-53ab503c2d26dbd3fa79
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
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MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HPG
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HPG
SCANS=1695
ADDUCT=[M+H]+
EXACTMASS=430.34397528
FORMULA=N/A
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MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Bruker
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HPH
PEPMASS=431.351339
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -3.9592; sirius atomic difference: 2C, 4H, -2O; buddy atomic difference: 2C, 4H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HPH
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HPH
SCANS=1696
ADDUCT=[M+H]+
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SPLASH=splash10-01si-1987800000-c4eec5fad577fba5664e
MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
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INCHI=N/A
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HPJ
PEPMASS=431.352018
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=43.75
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -3.9585; sirius atomic difference: 2C, 4H, -2O; buddy atomic difference: 2C, 4H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HPJ
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HPJ
SCANS=1698
ADDUCT=[M+H]+
EXACTMASS=430.344717939543
FORMULA=N/A
SPLASH=splash10-01pt-9822300000-8b3bc04cd6c7c308ac4c
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Orbitrap Exploris 240
IONIZATION=ESI
CHROMATOGRAPHY=LC
52.8982	901.0
53.52781	903.0
53.62931	906.4
55.05434	2720.4
57.06989	5276.6
63.58776	1162.8
64.97751	3377.3
66.83601	947.0
67.05425	6212.2
69.06985	5295.5
71.04951	1187.3
71.08559	2734.6
75.48624	1081.4
79.05436	1808.9
81.06996	6307.2
83.08559	3459.4
85.06481	19570.0
90.97675	1531.3
91.05425	2128.4
93.06988	6948.4
95.08552	10020.1
96.22935	1071.0
97.10133	2223.1
101.05985	1663.5
105.0699	5071.9
107.0856	7967.0
109.06492	1926.1
109.10133	4886.2
111.08042	2035.3
119.08551	4610.3
120.19202	1028.7
121.06419	1020.0
121.10115	6129.6
123.1169	3189.8
131.08569	1777.8
133.10141	5733.9
134.07292	1057.0
135.08046	1967.3
135.11694	2759.0
138.89424	937.5
143.08546	1295.9
145.10117	1899.5
147.11694	3206.1
149.09622	2939.8
151.11214	1283.8
157.10199	1167.3
158.96408	4612.4
159.11708	2359.2
161.09634	3680.6
161.13264	1997.0
163.11185	2647.7
173.13268	1433.1
175.11182	1176.6
175.14862	1493.9
177.1274	1125.7
193.12242	1305.7
205.19484	2405.0
219.21088	6312.6
227.09117	5803.6
257.22748	1051.8
285.25806	2124.8
289.25247	2547.0
317.24789	4713.6
319.26273	1868.2
329.28534	2108.8
331.29965	4605.9
347.29507	8037.0
371.33017	1341.0
395.33069	6430.0
413.34158	19150.9
429.92358	1161.4
431.27103	1785.0
431.31439	2821.9
431.35181	7378.1
446.96371	1074.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HPK
PEPMASS=431.351402
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -3.9591; buddy atomic difference: 2C, 4H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HPK
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HPK
SCANS=1699
ADDUCT=[M+H]+
EXACTMASS=430.34410178
FORMULA=N/A
SPLASH=splash10-01si-0664900000-39fa7694e6cb8c4e62b5
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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96.68267	20.0
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101.05903	204.0
101.85401	20.0
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107.04691	152.0
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128.14455	20.0
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136.04491	304.0
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141.12329	208.0
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1956.62488	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HPL
PEPMASS=431.351405
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -3.9591; sirius atomic difference: 2C, 4H, -2O; buddy atomic difference: 2C, 4H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HPL
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HPL
SCANS=1700
ADDUCT=[M+H]+
EXACTMASS=430.34410481
FORMULA=N/A
SPLASH=splash10-01si-0885900000-82b964c02df2441f4969
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HPM
PEPMASS=431.351507
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -3.959; sirius atomic difference: 2C, 4H, -2O; buddy atomic difference: 2C, 4H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HPM
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HPM
SCANS=1701
ADDUCT=[M+H]+
EXACTMASS=430.34420727
FORMULA=N/A
SPLASH=splash10-001i-0785900000-70afe5c6638d5e39c7e5
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HPN
PEPMASS=431.351571
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -3.9589; sirius atomic difference: 2C, 4H, -2O; buddy atomic difference: 2C, 4H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HPN
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HPN
SCANS=1702
ADDUCT=[M+H]+
EXACTMASS=430.34427126
FORMULA=N/A
SPLASH=splash10-001i-0555900000-bb698ae8ca7d2cbc1537
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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434.27945	392.0
434.34064	1032.0
434.83063	80.0
435.07941	68.0
435.29919	56.0
436.07932	172.0
436.27237	128.0
436.70642	188.0
437.15936	76.0
437.79138	56.0
438.11591	64.0
439.71106	56.0
439.74438	80.0
445.53299	124.0
445.90652	52.0
448.31097	180.0
450.16074	136.0
450.1987	60.0
451.0596	72.0
452.69928	164.0
458.28708	84.0
459.74799	52.0
462.29199	100.0
468.94962	20.0
470.26358	44.0
471.38513	168.0
481.29926	20.0
510.55505	200.0
553.90045	120.0
574.97858	20.0
590.60449	120.0
593.86523	20.0
635.5127	20.0
640.19708	172.0
648.60962	20.0
651.49878	100.0
695.4538	128.0
700.56946	40.0
702.89191	20.0
705.82013	172.0
739.37793	136.0
745.22217	20.0
754.44379	20.0
767.76001	20.0
776.33844	20.0
805.81525	20.0
810.71539	108.0
817.27203	196.0
821.11279	20.0
828.04871	92.0
850.56738	120.0
863.69183	60.0
872.69501	20.0
882.86682	20.0
891.45862	20.0
899.48969	68.0
902.61664	20.0
920.41241	108.0
922.13208	20.0
1210.35889	20.0
1220.83887	104.0
1298.32751	20.0
1466.24426	108.0
1540.49084	20.0
1571.8125	20.0
1610.97278	20.0
1617.90625	20.0
1656.84009	20.0
1690.9762	20.0
1770.37451	20.0
1798.80212	20.0
1837.99231	20.0
1892.36414	20.0
1934.66199	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HPO
PEPMASS=431.352247
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -3.9583; sirius atomic difference: 2C, 4H, -2O; buddy atomic difference: 2C, 4H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HPO
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HPO
SCANS=1703
ADDUCT=[M+H]+
EXACTMASS=430.344946930807
FORMULA=N/A
SPLASH=splash10-0udi-3921100000-9dc133c444a64a6a83d2
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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55.0181	2403.6
55.05472	17017.3
57.034	2887.6
57.0704	34046.6
59.04969	4709.7
67.05459	23370.6
69.03371	8858.4
69.07024	48426.5
70.07338	2929.1
71.04919	3364.5
71.08248	1402.0
71.08587	23563.3
71.09541	1160.6
79.05416	6456.5
81.06577	1787.2
81.07007	49746.4
82.07328	8473.1
83.04917	7406.5
83.08572	31885.3
84.08896	3408.8
85.06494	110555.3
85.10101	8448.7
86.06803	2934.9
87.04404	3052.7
89.05978	12995.7
91.05415	7576.8
92.05782	1548.3
92.36137	1385.7
93.06991	29358.3
94.07302	2956.8
95.04893	1571.7
95.08559	98903.7
96.08888	14677.3
97.06505	10303.0
97.07008	1641.2
97.10119	31897.8
98.10419	7361.6
99.04411	2424.4
99.08006	6516.2
101.05272	1342.6
101.05943	10022.6
105.07006	16130.8
107.08559	47172.1
108.08855	6176.1
109.0651	11244.7
109.0939	2077.7
109.10124	53100.8
110.10421	8110.2
111.04357	2735.2
111.08054	27452.8
111.11687	21376.6
112.08366	2065.8
112.12	3280.8
113.05939	1909.6
113.09588	8473.9
117.0699	1561.5
119.08559	132500.2
120.08963	1642.3
121.06463	5515.6
121.09371	1470.2
121.10126	31673.8
122.10426	4953.9
123.08024	14206.0
123.11694	24966.3
124.12032	2354.6
125.05938	2981.0
125.09602	5737.0
125.13171	1703.1
127.07471	2211.0
127.1112	1633.4
129.05444	2679.2
131.0856	18224.2
132.08839	5581.3
133.08588	7746.7
133.10121	54369.5
134.10426	6963.6
135.0701	2343.8
135.0804	56692.9
135.11671	25635.6
136.08379	2680.7
136.12068	4201.4
137.05971	5991.6
137.09641	12785.1
137.13226	10560.9
138.09874	2498.8
139.11143	7561.4
141.12695	1397.3
143.08519	17454.9
144.08942	11740.7
145.10114	28598.0
146.10515	5071.7
147.08093	2546.0
147.11696	17886.6
148.12044	2615.0
149.09619	28545.1
149.13263	17838.7
150.09943	14004.8
150.13646	2475.9
151.07544	433738.0
151.11076	15817.6
151.1481	5291.8
152.07886	37980.8
152.11464	1633.3
153.09106	2567.6
153.12727	3094.6
155.10579	1954.6
157.10141	8027.3
158.10446	2171.1
159.08101	2276.5
159.11726	16590.1
160.12062	3152.5
161.09654	11397.0
161.13274	10747.8
163.07503	14121.8
163.11179	21214.4
163.14848	8430.0
164.07899	6419.8
164.11534	5960.9
165.09105	25008.0
165.1277	2604.2
165.16351	1771.5
166.09467	3147.3
167.10757	2085.1
169.10135	5832.0
170.10498	2715.1
171.11723	16020.3
172.1203	5213.9
173.09615	2337.6
173.13242	13602.6
174.09973	2424.2
174.13585	3175.7
175.11122	11460.6
175.1483	7825.6
177.09116	20557.2
177.11353	1480.9
177.12735	9734.7
178.09465	5860.8
178.13115	1966.6
179.10754	5499.5
179.14259	2607.1
179.17931	2011.8
183.11707	5830.4
184.12106	5626.0
185.09595	1688.9
185.13263	10675.7
186.13675	2967.6
187.11166	9970.8
187.14783	4894.8
188.11589	2321.0
189.09131	8117.3
189.12793	11206.2
189.16388	3158.2
190.13127	1605.1
190.1678	1485.1
191.10658	34476.6
191.14304	3172.8
192.11066	2898.2
193.12254	9384.4
193.19562	2637.7
197.1326	7994.3
198.13649	7129.0
199.1478	8318.0
200.15198	2557.4
201.16446	6794.2
202.1671	1846.3
203.10684	8416.7
203.14351	2412.1
203.17944	5578.8
204.1104	2087.2
204.18349	1587.0
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205.19507	14020.9
206.12599	7665.5
206.1987	2926.9
211.1467	3888.4
212.15137	2665.5
213.1642	2057.3
215.14334	2928.8
215.18169	1942.4
216.14859	1801.7
217.12245	8323.2
217.15854	3037.2
217.19547	2032.7
219.13731	2396.4
221.57782	1549.6
225.16539	2432.5
226.16795	2690.8
227.14426	2592.4
227.17961	20508.8
228.18446	2730.1
229.19533	5091.6
231.13864	2047.8
231.21326	1949.6
233.19167	2050.3
235.16948	5588.3
239.17729	2759.9
240.1825	2086.7
241.15941	2963.5
241.19568	3078.8
243.1757	1948.1
243.21095	2688.2
245.19002	74330.7
246.19254	11887.3
249.18446	2734.9
253.19553	1816.2
255.21118	5489.3
257.22635	13350.0
258.22931	16676.9
259.20728	1557.6
261.18658	1960.4
263.20032	105976.8
264.20374	15371.6
265.0488	1363.0
265.19504	2776.8
269.22723	1643.2
273.22229	1532.3
275.23758	5601.5
276.24036	6180.8
283.2049	1611.1
283.24042	1723.7
285.25882	8030.9
286.26166	3329.7
287.23837	1582.1
287.27359	2362.0
289.25305	8738.2
290.2569	7960.2
300.20035	1597.7
301.21857	2252.9
301.25104	4561.1
311.29633	2640.8
317.24716	27880.6
318.25073	31093.2
319.25949	10723.4
320.26764	1769.8
329.28397	13285.8
330.28915	1464.9
331.29819	17235.5
332.30292	2621.2
337.28973	1815.1
347.29431	48521.6
348.29803	12742.1
351.30588	2336.3
352.30856	34216.9
353.3158	6576.7
367.33679	5794.5
368.34219	2234.9
369.31686	2023.0
370.31909	15010.1
371.32907	11975.8
377.32141	7255.8
387.39474	1382.4
394.31729	19542.8
395.33118	30775.0
396.33438	7637.2
412.3295	37275.0
413.34116	101582.2
414.34528	39568.7
415.21375	1634.4
430.34045	45540.9
431.35449	71195.8
432.31686	1808.4
432.35876	24512.5
447.34711	20516.9
448.35547	5439.6
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HPP
PEPMASS=431.351633
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -3.9589; sirius atomic difference: 2C, 4H, -2O; buddy atomic difference: 2C, 4H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HPP
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HPP
SCANS=1704
ADDUCT=[M+H]+
EXACTMASS=430.34433312
FORMULA=N/A
SPLASH=splash10-001i-1764900000-1d6c832b620fc694772f
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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77.827	20.0
81.06896	196.0
81.08208	256.0
81.62	20.0
85.1048	312.0
91.05497	412.0
91.48495	224.0
93.0719	312.0
95.08552	768.0
96.47215	72.0
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100.6182	20.0
105.11629	148.0
107.08521	348.0
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111.11676	264.0
112.12045	284.0
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121.05927	328.0
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123.07336	92.0
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125.05959	204.0
125.13742	128.0
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131.08194	244.0
133.09973	236.0
134.10117	120.0
135.1152	868.0
136.11845	216.0
136.90587	20.0
137.08736	52.0
137.13159	448.0
139.15271	400.0
142.08055	120.0
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149.09906	164.0
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151.11441	216.0
151.18874	20.0
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153.08662	172.0
155.06775	224.0
155.09785	228.0
157.10326	292.0
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159.1151	448.0
160.12065	224.0
161.1357	756.0
162.09492	216.0
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166.2032	176.0
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187.15057	636.0
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COLLISION_ENERGY=31.0
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DATACOLLECTOR=helenamrusso
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INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
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SPECTRUMID=GNPS2LIB00000009HPQ
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HPQ
SCANS=1705
ADDUCT=[M+H]+
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MS2_EXPLAINED_INTENSITY=N/A
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END IONS

BEGIN IONS
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FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=31.0
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FILENAME=C26_library_final.mzXML
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INCHIAUX=N/A
PUBMED=N/A
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END IONS

BEGIN IONS
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=43.75
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
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INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HPS
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HPS
SCANS=1707
ADDUCT=[M+H]+
EXACTMASS=430.344587573297
FORMULA=N/A
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MS2_EXPLAINED_INTENSITY=N/A
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IONIZATION=ESI
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413.30496	1449.7
413.34113	56431.9
413.37711	1035.4
431.26047	2241.6
431.29547	2145.1
431.35352	21558.6
450.84506	1101.3
END IONS

BEGIN IONS
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PEPMASS=431.351832
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -3.9587; sirius atomic difference: 2C, 4H, -2O; buddy atomic difference: 2C, 4H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HPT
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HPT
SCANS=1708
ADDUCT=[M+H]+
EXACTMASS=430.3445315
FORMULA=N/A
SPLASH=splash10-001i-1886900000-8a51ef4a55e8044b045f
MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Bruker
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CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HPU
PEPMASS=431.351914
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -3.9586; sirius atomic difference: 2C, 4H, -2O; buddy atomic difference: 2C, 4H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HPU
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HPU
SCANS=1709
ADDUCT=[M+H]+
EXACTMASS=430.34461364
FORMULA=N/A
SPLASH=splash10-001i-0766900000-5fd6404e5d9bf8dfe0a0
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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1995.1842	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HPV
PEPMASS=431.35195
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -3.9586; sirius atomic difference: 2C, 4H, -2O; buddy atomic difference: 2C, 4H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HPV
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HPV
SCANS=1710
ADDUCT=[M+H]+
EXACTMASS=430.34464962
FORMULA=N/A
SPLASH=splash10-003r-0655900000-71fe152218ce4b16d134
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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1992.44727	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HPW
PEPMASS=431.35209
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -3.9584; sirius atomic difference: -3C, 4H, 2N; buddy atomic difference: 2C, 4H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HPW
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HPW
SCANS=1711
ADDUCT=[M+H]+
EXACTMASS=430.34478961
FORMULA=N/A
SPLASH=splash10-0059-0666900000-e8c616a2c8ac3079e779
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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1967.17896	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HPX
PEPMASS=431.352024
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -3.9585; sirius atomic difference: 2C, 4H, -2O; buddy atomic difference: 2C, 4H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HPX
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HPX
SCANS=1712
ADDUCT=[M+H]+
EXACTMASS=430.34472433
FORMULA=N/A
SPLASH=splash10-003r-0665900000-fb384133370723c8ec3c
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
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PEPMASS=431.352035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -3.9585; sirius atomic difference: 2C, 4H, -2O; buddy atomic difference: 2C, 4H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HPY
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HPY
SCANS=1713
ADDUCT=[M+H]+
EXACTMASS=430.34473526
FORMULA=N/A
SPLASH=splash10-003r-0877900000-9d7060e81ac43e6f5f57
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
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1997.43286	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HPZ
PEPMASS=431.352057
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -3.9584; sirius atomic difference: 2C, 4H, -2O; buddy atomic difference: 2C, 4H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HPZ
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HPZ
SCANS=1714
ADDUCT=[M+H]+
EXACTMASS=430.34475686
FORMULA=N/A
SPLASH=splash10-03e9-0665900000-0466c77c61d61a783ae8
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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BEGIN IONS
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1996.52771	20.0
END IONS

BEGIN IONS
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PEPMASS=431.352282
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -3.9582; buddy atomic difference: 2C, 4H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HQ2
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HQ2
SCANS=1717
ADDUCT=[M+H]+
EXACTMASS=430.34498225
FORMULA=N/A
SPLASH=splash10-01si-1975700000-c6887e4e24780b20b079
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HQ3
PEPMASS=431.352202
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -3.9583; sirius atomic difference: 2C, 4H, -2O; buddy atomic difference: 2C, 4H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HQ3
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HQ3
SCANS=1718
ADDUCT=[M+H]+
EXACTMASS=430.34490231
FORMULA=N/A
SPLASH=splash10-001i-0555900000-74be7b18d494bdc8367b
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HQ4
PEPMASS=431.352256
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -3.9582; sirius atomic difference: 2C, 4H, -2O; buddy atomic difference: 2C, 4H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HQ4
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HQ4
SCANS=1719
ADDUCT=[M+H]+
EXACTMASS=430.34495594
FORMULA=N/A
SPLASH=splash10-001i-0556900000-e3348cac51f8018e3575
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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BEGIN IONS
TITLE=GNPS2LIB00000009HQ6
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FRAGMENTATION_METHOD=N/A
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FILENAME=C26_library_final.mzXML
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MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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1984.18127	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HQ7
PEPMASS=431.3526
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -3.9579; sirius atomic difference: 2C, 4H, -2O; buddy atomic difference: 2C, 4H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HQ7
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HQ7
SCANS=1722
ADDUCT=[M+H]+
EXACTMASS=430.3452999
FORMULA=N/A
SPLASH=splash10-001i-1888900000-0241cb507671295a3e75
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

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PEPMASS=431.352652
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -3.9578; sirius atomic difference: 2C, 4H, -2O; buddy atomic difference: 2C, 4H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HQ8
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HQ8
SCANS=1723
ADDUCT=[M+H]+
EXACTMASS=430.34535184
FORMULA=N/A
SPLASH=splash10-003r-0766900000-d8b1aa93b5e8c7be7fe3
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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381.31821	216.0
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384.37238	172.0
385.34402	596.0
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430.29474	116.0
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431.11639	84.0
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1200.43457	20.0
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1301.75366	20.0
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1401.60449	20.0
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1768.10388	20.0
1819.60693	20.0
1844.77759	20.0
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1863.26685	20.0
1872.16772	20.0
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1893.43091	20.0
1941.56982	20.0
1945.51367	20.0
1948.3645	20.0
1953.42224	20.0
1973.45361	20.0
1974.17786	20.0
1984.69409	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HQ9
PEPMASS=431.353021
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -3.9575; sirius atomic difference: 2C, 4H, -2O; buddy atomic difference: 2C, 4H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HQ9
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HQ9
SCANS=1724
ADDUCT=[M+H]+
EXACTMASS=430.345721240234
FORMULA=N/A
SPLASH=splash10-01q9-4964500000-756d1ca3268bd380f3a6
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
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43.05448	321.0
46.06574	61.4
46.22677	17.1
46.51786	57.1
51.27053	19.0
55.05552	372.7
57.07025	1007.1
57.09369	29.4
57.22594	26.0
61.02793	21.6
67.05417	447.5
69.03352	114.2
69.06939	459.4
71.08571	876.7
77.03675	56.3
79.05191	49.6
81.06987	464.7
81.10587	12.0
83.08555	746.2
83.12247	10.3
83.38659	40.7
85.10199	275.5
91.05291	201.6
93.07113	207.8
95.04863	53.6
95.08529	801.8
95.19965	21.1
96.08583	79.2
97.06493	49.3
97.10025	549.2
99.08131	70.0
101.06048	58.4
105.06909	33.0
107.08666	247.5
109.0638	135.8
109.10051	238.3
109.54314	50.1
111.04401	65.5
111.07928	173.2
111.53938	29.2
113.06129	21.0
117.07036	177.0
117.95892	197.7
118.00375	5.0
119.0856	921.3
119.13464	12.0
121.06336	130.2
121.1011	167.4
121.13274	12.3
123.08086	87.4
123.11729	343.0
123.16864	12.6
125.09576	121.6
125.13365	126.0
130.07138	255.2
131.08525	645.2
131.13187	19.2
132.08664	52.4
133.06281	68.4
133.10106	492.4
133.14328	15.1
135.07881	213.3
135.11639	317.5
135.17668	9.4
135.59782	29.5
139.11098	39.8
139.14662	243.7
141.03275	59.1
145.09854	336.7
145.14586	17.7
146.97104	52.9
147.08212	296.1
147.11563	115.0
147.3929	19.2
148.0836	21.0
149.09361	234.2
149.13025	426.2
150.13342	177.0
151.07428	197.2
151.10776	89.3
151.67621	23.2
153.16269	36.0
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157.10176	222.6
158.11539	131.7
159.02133	5.0
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159.13599	97.0
159.32407	33.0
159.62708	37.0
161.13144	332.5
161.18172	14.1
163.07162	268.4
163.10214	28.0
163.14896	434.7
165.09119	83.4
165.12439	252.7
165.16202	73.0
166.09338	216.1
166.14662	8.0
167.07016	1415.0
167.10147	205.8
167.14061	273.7
167.48087	22.0
168.07271	96.6
169.09705	137.7
169.13637	5.0
171.11545	165.9
173.13031	131.2
175.07263	123.3
175.14822	105.2
176.15057	182.8
177.08981	113.5
177.12534	128.0
177.16335	237.9
178.95775	18.2
179.10724	8.4
181.099	43.7
184.06981	117.2
184.19438	13.8
185.13124	83.6
185.1534	160.1
185.18973	12.1
187.1095	77.5
187.14461	141.0
188.15193	197.8
189.12556	295.1
189.16264	209.3
190.16772	96.6
191.02904	100.8
191.10472	112.6
191.14319	216.1
192.48309	16.5
192.9592	27.2
193.08455	229.8
195.10025	31.0
197.2867	45.2
199.14688	66.5
199.52095	38.0
201.12892	60.8
201.16083	422.1
202.16315	170.0
203.10918	442.1
203.17761	184.0
204.14674	48.1
205.1176	89.3
207.10222	179.6
207.3876	15.0
208.10506	166.0
208.14499	8.0
209.15581	30.2
210.30264	62.3
211.14397	95.1
213.1628	125.8
215.1781	223.5
217.1956	265.2
217.25288	5.0
217.59555	5.1
219.13472	65.2
219.20636	49.3
221.11928	24.0
221.15125	104.0
224.23807	11.0
225.16216	48.5
225.54794	22.4
227.14487	216.6
227.18434	51.1
229.19646	115.3
231.13913	74.5
231.17163	45.6
233.15631	306.8
235.1337	187.7
235.17166	82.1
235.20845	68.9
237.15219	90.4
237.17317	58.4
237.21538	27.0
239.19095	114.1
240.17854	104.7
240.24541	42.0
241.16061	270.2
241.19655	157.1
243.20448	110.2
245.214	45.0
247.20258	134.6
247.23918	113.5
249.14676	351.5
251.19731	108.1
251.23984	125.5
252.15611	16.0
252.24048	170.1
253.19981	119.9
255.23343	104.4
257.18402	27.0
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259.23648	159.3
260.20056	57.0
260.95798	143.0
261.02448	23.0
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261.21924	108.2
261.25314	240.6
261.62048	47.0
263.1615	195.5
263.24408	20.5
265.21124	221.5
267.07819	70.7
267.2695	126.6
267.31808	7.6
269.21768	31.9
271.24182	349.1
271.85449	19.0
272.87653	187.0
273.23059	28.3
275.26642	73.9
277.21283	34.5
279.22946	185.5
279.81888	30.1
283.24161	162.0
283.30835	6.0
285.25894	30.1
286.26401	62.1
287.19666	37.5
287.509	24.9
288.08118	11.1
288.23706	47.4
288.93781	20.3
289.207	58.6
289.25424	244.6
291.22534	251.9
291.27112	27.2
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297.25565	47.8
297.27652	86.8
298.21515	44.6
299.2392	249.6
300.23856	125.9
300.27661	20.7
300.29617	7.2
301.21371	45.1
301.25269	305.6
301.28351	104.2
303.23502	129.0
303.61542	42.3
304.22974	61.1
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305.23962	161.0
305.30057	10.0
306.24921	15.2
307.23615	37.7
307.81732	38.4
308.26077	43.0
309.25067	21.0
311.16437	340.1
311.23721	66.8
311.27448	83.7
311.46228	12.0
311.49911	64.3
312.24216	115.1
312.29196	82.6
313.27542	8.0
315.21875	68.5
315.27316	33.2
316.26157	28.3
317.18375	116.6
317.24866	69.4
317.28275	56.0
319.17978	66.9
319.26343	315.0
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322.27753	148.7
326.26367	15.7
327.25916	36.9
328.28571	109.1
329.24026	66.8
329.28214	212.5
331.25378	69.8
332.33612	16.1
333.23996	53.6
333.28156	136.0
333.31949	12.0
334.27304	126.9
335.29221	69.1
337.1799	144.3
339.2655	66.6
339.30191	80.8
342.24902	152.3
343.259	30.5
347.26529	28.4
347.29407	181.3
348.0766	123.8
348.1145	15.0
351.30725	153.8
353.82349	98.1
354.01175	31.2
357.18497	32.7
357.28278	49.2
358.35867	103.1
358.8678	87.4
359.20578	55.1
361.27515	102.0
363.80975	143.0
367.32492	58.0
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371.33365	164.8
371.78519	96.3
373.31372	70.1
373.79337	77.2
375.09024	25.4
377.31735	47.5
377.7623	22.0
378.34448	353.2
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379.34531	6.0
383.13504	61.0
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385.34174	317.2
387.32388	276.9
387.37543	94.2
387.42078	15.0
388.14624	17.2
388.25717	85.2
389.34149	115.1
395.32959	159.6
396.33368	274.5
396.41125	7.2
399.31848	42.8
399.8317	72.4
400.06662	72.0
403.28418	20.7
403.35834	999.1
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404.04962	35.5
404.35898	49.1
413.34085	3242.5
413.4455	9.1
413.71246	55.8
413.82565	47.5
413.89694	13.8
414.12961	17.0
414.15085	20.0
414.34561	628.6
414.6087	30.3
414.81638	11.1
415.06781	139.7
415.17081	46.1
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427.19592	12.0
431.09387	50.0
431.19501	15.0
431.27304	144.2
431.31693	148.0
431.35144	3865.1
431.76141	37.4
431.80118	21.0
431.93146	9.4
432.2204	19.2
432.35846	505.5
432.92197	43.0
433.00934	27.4
461.29459	21.1
469.66302	52.7
478.32574	121.9
507.25964	29.0
519.5127	8.4
547.52673	36.2
562.78381	169.4
562.8573	10.0
632.42163	68.1
667.69684	13.0
895.82385	57.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HQA
PEPMASS=431.353032
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -3.9575; sirius atomic difference: -3C, 4H, 2N; buddy atomic difference: 2C, 4H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HQA
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HQA
SCANS=1725
ADDUCT=[M+H]+
EXACTMASS=430.34573196
FORMULA=N/A
SPLASH=splash10-01si-0665900000-6905e36396c4dd33b1af
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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81.22981	20.0
83.0441	20.0
84.14374	20.0
93.07133	356.0
95.0509	288.0
95.08331	432.0
95.16528	88.0
96.0926	240.0
97.06748	360.0
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101.19614	20.0
101.38622	20.0
102.61698	88.0
105.06937	204.0
107.08761	332.0
107.50501	20.0
108.08913	700.0
109.0648	408.0
109.10134	284.0
111.03766	184.0
111.11806	208.0
111.24094	96.0
113.05991	152.0
113.1339	236.0
118.07329	192.0
119.08735	268.0
120.08861	128.0
121.09988	376.0
121.59431	20.0
123.08071	196.0
123.1194	332.0
125.06287	244.0
125.13541	176.0
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128.67424	64.0
130.35976	20.0
131.08253	244.0
133.09982	208.0
133.30191	76.0
135.11876	1052.0
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142.09543	72.0
142.62199	20.0
145.10469	700.0
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147.12029	224.0
149.02409	200.0
149.09691	188.0
149.13403	320.0
150.13521	176.0
151.11603	188.0
151.1478	192.0
154.21832	20.0
157.10754	168.0
158.11113	324.0
158.57393	20.0
159.11665	196.0
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160.121	408.0
160.46709	88.0
160.87027	112.0
161.12985	280.0
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161.62506	64.0
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162.14224	180.0
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164.15077	208.0
165.12653	160.0
165.16229	276.0
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171.12193	288.0
172.10114	236.0
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176.27544	20.0
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182.10313	264.0
183.10785	220.0
183.12936	184.0
183.1778	196.0
185.0363	20.0
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187.11623	436.0
187.15154	368.0
188.10468	192.0
189.12834	432.0
189.16609	232.0
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HQB
PEPMASS=431.353189
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -3.9573; sirius atomic difference: 2C, 4H, -2O; buddy atomic difference: 2C, 4H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HQB
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HQB
SCANS=1726
ADDUCT=[M+H]+
EXACTMASS=430.34588883
FORMULA=N/A
SPLASH=splash10-003r-0555900000-f08d073f584076757d9b
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
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PEPMASS=431.385305
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -3.9252; sirius atomic difference: 3C, 8H, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HQC
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HQC
SCANS=1727
ADDUCT=[M+H]+
EXACTMASS=430.37800489
FORMULA=N/A
SPLASH=splash10-01q9-1787900000-021ce44a78ce781664df
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
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BEGIN IONS
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DATACOLLECTOR=helenamrusso
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BEGIN IONS
TITLE=GNPS2LIB00000009HQE
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PI=Pieter Dorrestein
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END IONS

BEGIN IONS
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PEPMASS=431.38672
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -3.9238; sirius atomic difference: -2C, 8H, 2N, -1O; buddy atomic difference: 3C, 8H, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HQF
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HQF
SCANS=1730
ADDUCT=[M+H]+
EXACTMASS=430.37942024
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MS2_EXPLAINED_INTENSITY=N/A
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HQG
PEPMASS=431.386806
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -3.9237; sirius atomic difference: 3C, 8H, -3O; buddy atomic difference: 3C, 8H, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HQG
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HQG
SCANS=1731
ADDUCT=[M+H]+
EXACTMASS=430.37950616
FORMULA=N/A
SPLASH=splash10-03di-0554900000-16283e2bd2b440194c49
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HQH
PEPMASS=431.386983
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -3.9235; sirius atomic difference: -2C, 8H, 2N, -1O; buddy atomic difference: 3C, 8H, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HQH
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HQH
SCANS=1732
ADDUCT=[M+H]+
EXACTMASS=430.3796826
FORMULA=N/A
SPLASH=splash10-03gj-0788900000-c20b4ced49e940207bba
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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BEGIN IONS
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=31.0
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SEQ=*..*
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DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HQJ
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
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ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
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DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
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END IONS

BEGIN IONS
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PEPMASS=431.387397
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -3.9231; sirius atomic difference: -2C, 8H, 2N, -1O; buddy atomic difference: 3C, 8H, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HQK
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HQK
SCANS=1735
ADDUCT=[M+H]+
EXACTMASS=430.38009713
FORMULA=N/A
SPLASH=splash10-03e9-0665900000-0549be626bfcd67e7b12
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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1940.65527	20.0
1963.82678	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HQL
PEPMASS=431.387334
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -3.9232; sirius atomic difference: 3C, 8H, -3O; buddy atomic difference: 3C, 8H, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HQL
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HQL
SCANS=1736
ADDUCT=[M+H]+
EXACTMASS=430.38003371
FORMULA=N/A
SPLASH=splash10-03e9-0655900000-da84f9d41bae6f8c97b9
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HQM
PEPMASS=431.387445
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -3.9231; sirius atomic difference: -2C, 8H, 2N, -1O; buddy atomic difference: 3C, 8H, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HQM
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HQM
SCANS=1737
ADDUCT=[M+H]+
EXACTMASS=430.38014477
FORMULA=N/A
SPLASH=splash10-01si-0787900000-e75611369d121d74f278
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
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FILENAME=C26_library_final.mzXML
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SMILES=N/A
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1900.82874	20.0
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1984.95691	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HQP
PEPMASS=431.388181
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -3.9223; sirius atomic difference: -2C, 8H, 2N, -1O; buddy atomic difference: 3C, 8H, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HQP
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HQP
SCANS=1740
ADDUCT=[M+H]+
EXACTMASS=430.38088073
FORMULA=N/A
SPLASH=splash10-03ea-0676900000-f6821f37db28a9a82c77
MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HQQ
PEPMASS=432.259003
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -3.0515; sirius atomic difference: -4C, -9H, 5N, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HQQ
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HQQ
SCANS=1741
ADDUCT=[M+H]+
EXACTMASS=431.251702685547
FORMULA=N/A
SPLASH=splash10-014i-0448900000-5117d6515d05a0123301
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap Velos
IONIZATION=ESI
CHROMATOGRAPHY=LC
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402.11328	68.4
403.48145	48.5
404.46979	18.8
405.33475	16.9
414.54846	444.1
415.34064	1311.5
416.28006	2010.8
424.59863	78.5
432.31702	316.8
433.27072	502.0
434.2395	100.1
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HQR
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -2.9784; sirius atomic difference: -3C, 3H, 1N, 1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
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USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HQR
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ADDUCT=[M+H]+
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MS2_EXPLAINED_INTENSITY=N/A
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329.28601	38522.3
334.09399	11612.5
346.29498	400526.0
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432.33307	9974.9
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HQS
PEPMASS=432.331608
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
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INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HQS
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HQS
SCANS=1743
ADDUCT=[M+H]+
EXACTMASS=431.324308396342
FORMULA=N/A
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MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_MODEL=Q Exactive
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72.3391	5718.8
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107.0495	6925.0
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120.04356	5838.5
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187.11143	10361.5
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193.15891	6879.3
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197.11644	35621.7
207.10138	6473.1
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275.16327	17900.3
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282.27902	20361.4
287.16217	6856.7
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298.27271	10341.7
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310.27261	14958.2
317.20837	7848.5
328.28372	49715.2
329.2099	18328.4
329.28726	14238.6
330.21417	5742.1
341.20999	23281.5
346.29471	97008.4
347.29565	17137.1
397.26929	10055.3
431.27524	10256.1
431.32578	21602.4
432.32724	10999.9
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HQT
PEPMASS=432.347107
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -2.9634; buddy atomic difference: 1C, 3H, 1N, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HQT
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HQT
SCANS=1744
ADDUCT=[M+H]+
EXACTMASS=431.33980693
FORMULA=N/A
SPLASH=splash10-00di-1961100000-264bb49c10d9e7d44312
MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
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MSLEVEL=2
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SEQ=*..*
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ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
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USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HQU
SCANS=1745
ADDUCT=[M+H]+
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FORMULA=N/A
SPLASH=splash10-0100-0013920000-53ff441466281a8c1adc
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
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183.16162	9.2
184.57895	35.6
185.18713	47.3
186.25729	69.3
187.17538	98.3
188.30193	75.2
189.14186	13.3
190.1582	53.2
191.21646	25.7
191.96228	5.1
193.18747	56.7
194.14076	14.9
195.08698	36.9
196.16449	23.0
197.16443	131.1
198.36642	7.4
199.21297	27.2
200.27953	42.3
201.32486	54.6
202.16457	5.0
203.0903	84.1
204.15085	221.6
205.24329	56.7
206.06946	22.5
207.28033	48.2
208.12836	25.7
209.30896	65.6
210.22415	26.8
211.28214	42.1
212.18869	39.2
213.16263	29.4
214.25455	121.6
215.12494	134.5
216.18933	59.1
217.26562	21.3
218.19516	95.7
219.09909	40.7
220.00194	2.8
221.21255	6.3
222.91899	96.5
223.89954	65.0
225.10226	275.7
226.18327	66.2
227.27829	76.7
228.1395	130.7
229.21507	60.3
230.19824	31.8
231.37566	117.6
232.20938	76.0
233.20068	77.0
234.20483	24.4
235.68408	81.5
236.66055	33.3
237.43539	31.5
238.33966	64.3
239.51636	61.8
240.40024	135.8
242.21219	169.5
243.19348	77.4
244.02057	44.7
245.25345	55.8
246.21313	13.9
247.15515	47.2
248.99515	178.4
249.87198	29.3
250.56024	11.9
251.22397	12.7
252.45041	80.8
253.29626	52.8
254.28162	84.3
255.35303	55.7
256.26251	41.0
257.28516	55.5
258.28528	63.4
259.22742	115.4
260.20844	111.6
261.41257	114.6
262.31931	48.2
263.24631	61.7
264.10049	19.3
264.98862	106.0
266.2561	37.6
267.07462	50.8
268.19794	31.1
269.13708	71.6
270.4606	74.3
271.35788	83.1
272.22562	4.2
273.45078	36.8
274.22787	26.3
275.29944	33.9
276.25055	88.3
277.37918	125.7
278.27771	43.2
279.2446	17.5
280.17648	106.7
281.246	67.4
282.22736	71.9
283.16501	5.8
284.02319	52.3
285.11899	74.6
285.97104	76.4
287.09729	98.3
288.24576	741.3
289.25131	104.2
290.20337	126.1
291.3634	77.7
292.2753	25.4
293.37332	43.7
294.35196	168.6
295.27457	115.9
296.28821	58.2
297.29843	42.3
297.97086	17.7
298.96783	20.8
299.63342	5.6
301.20938	76.8
302.16391	51.3
303.19238	117.4
304.17294	177.3
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306.15686	67.9
307.27267	53.6
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312.33054	154.5
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314.37091	34.0
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316.3692	77.0
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353.30042	88.9
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356.32062	262.2
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358.3721	216.1
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362.35834	130.9
363.14847	88.6
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364.60034	104.7
365.27533	127.7
366.29721	126.3
367.58377	251.4
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373.46371	79.4
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376.37097	254.9
377.19891	727.7
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380.13358	265.6
380.89127	116.3
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383.2981	281.7
384.25345	210.9
385.41278	254.2
386.32944	299.5
387.09348	441.2
388.16406	605.2
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390.29117	284.2
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393.43143	217.3
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397.13242	1536.4
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399.3287	436.5
400.34476	360.6
401.35132	632.5
402.31503	429.1
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404.33185	676.7
405.21176	575.7
406.11404	333.1
407.22302	339.3
408.32666	369.6
409.20486	276.0
409.93176	404.5
410.89886	820.8
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414.2059	1145.7
415.18323	3047.7
416.15686	2462.4
417.33023	878.0
418.08817	564.8
418.96344	889.1
419.73688	443.0
420.78497	728.1
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423.0369	2847.4
424.07474	4864.8
425.00555	4117.1
426.00095	2016.9
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429.22134	22.3
430.12662	1.6
432.09433	30.8
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433.90036	41.0
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438.44455	95.0
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440.72342	44.7
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443.36298	182.7
444.4809	169.3
445.8316	313.4
447.133	214.2
448.0173	456.1
449.17737	52.6
451.26031	1270.0
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453.26132	236.6
454.13724	301.8
455.05978	326.4
456.15405	214.2
457.39447	332.2
458.13333	94.1
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462.40738	151.3
463.28403	209.2
464.03784	179.1
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466.16776	99.1
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467.78088	34.7
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471.96573	457.8
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480.23837	187.2
481.1033	186.5
482.20361	268.1
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485.10175	83.6
485.85239	152.9
486.77579	72.6
488.2244	288.6
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490.37589	666.9
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740.66711	7.8
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756.17609	7.7
760.40204	3.9
761.69116	6.9
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765.42206	2.1
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767.51056	6.4
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770.73889	13.1
772.59509	11.7
774.76306	2.7
776.62299	10.3
779.2796	4.3
781.67322	5.4
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790.68109	9.7
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796.18719	17.0
798.59338	9.3
800.28534	6.8
801.91827	3.3
804.66797	3.4
805.48621	16.7
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825.8548	16.4
841.65076	27.1
842.34045	6.2
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854.8446	9.2
859.80835	19.2
867.8952	4.7
END IONS

BEGIN IONS
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COLLISION_ENERGY=35.0
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IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
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USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HQV
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184.16849	5.2
189.02254	9.5
191.31848	17.3
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195.11568	6.9
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240.07156	14.5
241.25354	18.9
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263.23465	45.1
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338.16287	21.1
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341.29694	7.9
343.03958	7.9
344.14963	9.3
345.14258	112.0
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352.12128	3.1
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355.03973	6.8
356.17279	36.0
357.21069	11.6
358.26547	14.7
359.26486	49.7
361.30542	50.2
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370.20206	44.6
371.21494	61.0
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374.29932	68.2
375.19891	99.1
376.02634	17.7
377.38196	20.2
379.49164	3.9
380.17566	11.1
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386.41519	3.0
387.31409	64.2
388.94391	132.5
390.36304	34.7
391.17764	22.5
392.10294	24.1
397.15421	89.9
398.26749	99.1
399.1568	7.6
401.31168	62.0
403.6344	58.0
405.34802	58.4
406.21704	18.1
408.41403	3.9
410.55743	15.1
413.24658	14.2
414.58594	30.0
415.34473	492.9
416.33835	450.3
424.68121	18.5
425.48877	22.3
429.92566	7.0
433.20825	1201.8
434.25287	85.6
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HQW
PEPMASS=433.295151
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
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DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HQW
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HQW
SCANS=1747
ADDUCT=[M+H]+
EXACTMASS=432.287850751224
FORMULA=N/A
SPLASH=splash10-0159-1897300000-26ca6ad6404048825d62
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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85.02775	10744.8
85.06478	41198.5
85.10071	7845.7
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103.05382	3180.5
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110.10361	8004.9
111.04321	10166.7
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309.1138	4920.8
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323.23642	31652.4
324.224	7468.6
325.21579	100289.9
327.15738	5652.7
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333.17166	4576.2
334.17175	5624.2
337.10657	3533.2
337.21765	5619.7
337.25211	144689.7
339.23105	4622.8
339.26718	39120.3
341.13763	11747.5
341.17465	3519.5
341.20935	7496.4
341.24741	38855.2
342.23605	4080.7
343.22635	111381.9
347.23688	105781.2
347.29401	167190.4
350.22507	4667.6
352.18234	5452.9
355.26276	177386.4
357.24265	6664.7
359.21936	6855.0
359.25958	6537.7
361.23386	3334.7
361.30844	17688.5
365.24719	634626.8
365.30368	117354.4
369.13385	12252.9
373.19986	12897.6
373.2742	6389.2
375.25229	71210.4
379.32184	20889.1
383.2576	1083664.0
384.18475	20822.8
387.29083	4426.9
395.19937	6142.4
397.27295	24191.7
398.26575	7588.7
401.15305	4190.1
401.26749	106448.4
401.30249	10575.6
415.28378	1246782.2
433.16965	5181.6
433.20996	5552.8
433.24866	25887.2
433.30591	34314.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HQX
PEPMASS=433.329622
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -1.9809; buddy atomic difference: 1C, 2H, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HQX
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HQX
SCANS=1748
ADDUCT=[M+H]+
EXACTMASS=432.32232208
FORMULA=N/A
SPLASH=splash10-00lr-0767900000-fe225a78fdc3c39f2bec
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HQY
PEPMASS=433.331189
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HQY
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HQY
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ADDUCT=[M+H]+
EXACTMASS=432.32388905
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END IONS

BEGIN IONS
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PEPMASS=433.331268
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HQZ
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HQZ
SCANS=1750
ADDUCT=[M+H]+
EXACTMASS=432.32396831
FORMULA=N/A
SPLASH=splash10-0532-2977500000-802dc9a9ea2fae986013
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=impact
IONIZATION=ESI
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708.7547	88.0
729.84528	148.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HR0
PEPMASS=433.334107
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -1.9764; sirius atomic difference: 1C, 2H, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HR0
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HR0
SCANS=1751
ADDUCT=[M+H]+
EXACTMASS=432.326806937689
FORMULA=N/A
SPLASH=splash10-001i-0009500000-1f54d202af440f0f5bd6
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=SCIEX
INSTRUMENT_MODEL=TripleTOF 5600
IONIZATION=ESI
CHROMATOGRAPHY=LC
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433.99783	0.0
434.14523	0.0
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1002.4823	0.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HR1
PEPMASS=433.331787
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -1.9787; sirius atomic difference: 1C, 2H, -1O; buddy atomic difference: 1C, 2H, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HR1
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HR1
SCANS=1752
ADDUCT=[M+H]+
EXACTMASS=432.32448711
FORMULA=N/A
SPLASH=splash10-0awa-2954400000-428cfa054aa2d6f291f1
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HR2
PEPMASS=433.331818
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -1.9787; sirius atomic difference: 1C, 2H, -1O; buddy atomic difference: 1C, 2H, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HR2
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HR2
SCANS=1753
ADDUCT=[M+H]+
EXACTMASS=432.32451763
FORMULA=N/A
SPLASH=splash10-053s-1955400000-8fb796209953a00de5c6
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
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IONMODE=Positive
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DATACOLLECTOR=helenamrusso
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HR4
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
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DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
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USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HR4
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ADDUCT=[M+H]+
EXACTMASS=432.344539511238
FORMULA=N/A
SPLASH=splash10-05nb-7912000000-99eb01032a95aced7fa0
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
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69.07009	40097.3
69.91505	1159.5
71.04929	11603.0
71.08576	29335.5
73.06507	2413.8
74.06066	1310.1
79.05431	14810.2
80.22113	1231.3
81.03373	1694.4
81.06995	101659.7
82.94511	2044.7
83.04926	8314.7
83.08554	37924.7
85.02882	5122.2
85.0648	12264.7
85.1013	12847.3
85.88605	1366.3
87.04439	1851.9
89.05966	9763.0
90.93774	1554.1
91.05402	14538.2
93.06985	46323.6
95.0491	2228.0
95.08546	98279.0
96.08856	1931.5
97.06483	17608.9
97.10115	27634.9
99.08037	8504.1
103.98137	1374.4
103.98981	1461.1
105.06966	23489.9
107.08537	43938.1
109.06504	1829.0
109.10114	58016.1
111.08034	9912.0
111.11663	10362.1
113.05788	1260.0
113.09605	6444.4
117.05446	31233.9
117.06979	2005.4
119.08537	23932.4
121.05337	1303.6
121.0647	1404.9
121.10106	66249.1
122.10431	1498.7
123.08057	5553.6
123.11675	23545.7
125.09626	7056.7
125.1321	3316.0
127.11153	27800.0
131.08556	9278.2
133.06499	7085.3
133.08595	3244.8
133.10114	22396.5
135.08047	6537.5
135.11674	59247.2
137.09619	8144.2
137.13252	15477.1
139.11157	7328.7
141.12735	14118.5
145.10107	11928.8
147.11667	18286.0
149.09561	2959.0
149.13245	36551.2
150.13588	1541.7
151.11212	5771.7
151.14783	6413.8
153.12727	17010.2
155.14323	9780.1
157.10107	2841.8
159.11685	6313.2
161.13251	9009.3
162.19858	1418.8
163.11169	5968.0
163.1479	20374.5
165.12769	1642.4
165.16371	2952.1
167.14267	11083.5
169.15854	9171.3
171.11694	6462.6
173.13269	8960.0
175.14798	9161.7
177.1127	1470.2
177.12744	2751.2
177.16386	15578.0
179.14311	2804.8
181.12238	2241.8
181.15881	8515.5
183.13889	2602.2
183.17435	5459.9
185.13264	8607.2
185.15411	1308.2
187.14824	6739.1
189.11227	9188.3
189.16368	10398.5
191.1429	2962.7
191.17889	11564.0
193.15887	3139.9
193.19582	1715.0
195.13766	6640.0
195.17477	8487.1
197.15332	2962.6
199.13255	2023.1
199.14981	2327.4
199.16913	2753.0
201.16425	2307.6
203.18018	3078.6
205.15862	9264.9
205.19518	5492.9
207.17383	10788.7
209.15398	2424.7
209.19003	5506.1
211.1696	6134.2
213.14792	2599.5
214.69231	1401.9
217.14334	9843.4
217.19585	2396.7
221.15553	2119.5
221.18964	12493.6
229.14268	2258.7
229.19502	1634.4
231.15799	13219.1
231.21063	2211.9
235.17053	6265.5
235.20518	1818.3
239.20078	1850.5
245.17477	5930.1
249.18529	6815.2
259.20654	1905.5
261.22314	1774.9
263.1998	2037.5
279.23291	1908.4
301.2869	2595.2
311.27231	5324.4
319.29889	5464.0
320.17819	1448.8
329.28235	16168.8
347.29428	84525.2
348.29843	8124.7
353.27005	6020.3
359.21552	1537.3
361.30978	23874.7
361.34857	9854.4
362.31461	1894.7
365.3046	69156.4
366.30902	6556.5
379.32043	18800.0
379.35962	5171.2
398.1835	1648.0
433.25748	2904.2
447.34686	16037.6
448.35074	3303.9
449.35458	2477.6
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HR5
PEPMASS=433.352353
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -1.9581; sirius atomic difference: -2C, 6H, 1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HR5
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HR5
SCANS=1756
ADDUCT=[M+H]+
EXACTMASS=432.345052752456
FORMULA=N/A
SPLASH=splash10-000b-8912000000-7d3c0db37f37b20f617b
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
51.93341	3979.0
52.76518	3994.2
55.05501	6435.4
56.3822	4226.7
57.03464	5136.5
57.07064	14285.4
58.13739	3754.6
67.05488	13130.5
69.07059	11925.9
71.08617	21054.7
79.05486	16894.7
81.03403	33005.1
81.07036	28059.6
83.08598	30610.9
85.06532	11538.0
85.10191	5837.9
88.99783	6492.8
93.07025	44824.6
95.04921	5676.0
95.08588	40451.0
97.02882	63831.8
97.06502	7533.9
97.10145	25930.4
103.03921	8756.2
105.06998	24696.0
107.08542	6822.6
109.10157	25600.9
111.1171	13606.4
119.08568	36763.0
121.06509	47340.8
121.10117	11104.0
123.0442	21069.7
123.11706	15073.3
127.07517	20003.1
127.21375	4435.0
129.05493	35406.1
133.06514	7603.0
133.10135	17481.7
135.08051	9881.0
136.38525	5033.8
137.13269	11305.7
139.07545	8898.4
143.07002	11139.6
147.08173	6783.2
153.09094	30716.6
155.07002	34944.7
156.50488	5175.6
165.09052	13179.5
166.96759	6390.9
171.1015	11463.3
235.24123	7532.5
253.25299	16477.7
287.27319	56119.0
301.28879	16631.5
305.28317	9992.1
311.27106	6238.9
329.28412	24725.5
347.29425	14951.4
361.31104	32248.7
379.32071	8061.0
433.22232	11210.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HR6
PEPMASS=433.366465
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -1.944; sirius atomic difference: 2C, 6H, -2O; buddy atomic difference: 2C, 6H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HR6
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HR6
SCANS=1757
ADDUCT=[M+H]+
EXACTMASS=432.359165250651
FORMULA=N/A
SPLASH=splash10-00lr-5965700000-a4071c67cb575c693fe0
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
43.055	715.8
43.08529	7.0
55.05437	540.4
55.08895	8.0
57.06971	897.2
57.18239	12.6
57.47161	54.3
57.54045	40.9
64.72516	10.1
64.97549	17.7
67.05417	737.0
67.41602	31.1
67.48225	36.5
69.06945	574.9
71.04895	35.3
71.08455	388.5
71.2289	50.0
79.05373	330.9
81.06978	1312.5
81.11189	13.1
81.36558	37.3
83.08608	617.5
83.12067	17.6
84.08806	116.8
85.02884	123.6
85.06422	330.0
85.10128	134.7
86.09921	228.1
92.05623	72.4
93.0694	332.4
95.08557	827.4
95.11892	9.1
95.24158	54.1
97.0644	36.0
97.10079	163.1
99.04255	34.5
99.08098	152.9
105.06543	14.4
106.00532	176.1
106.04922	6.2
107.08525	116.1
108.08435	13.1
109.0635	235.1
109.10115	839.7
109.4844	41.8
111.08263	63.5
111.11749	580.0
111.15712	22.4
115.96016	82.6
117.07155	152.6
119.08343	352.9
120.08541	81.1
121.09981	225.7
121.18124	20.0
123.08072	185.1
123.11663	268.2
125.07952	85.8
125.09442	159.0
125.13026	120.3
127.11357	268.2
129.06898	23.3
129.08966	171.7
131.05634	56.5
131.08687	208.7
133.09894	660.4
135.08069	71.8
135.11531	493.2
135.32196	16.1
137.09157	23.6
137.13297	748.2
137.1795	16.4
139.10991	300.9
139.14297	17.1
143.10481	97.0
145.09856	310.0
147.07622	85.9
147.1165	381.1
149.0954	255.5
149.13182	252.3
151.11188	97.4
151.14676	260.0
152.0762	109.5
152.15425	37.0
153.09132	52.6
153.7917	13.2
155.08313	107.0
157.10544	32.8
159.11633	100.5
159.49513	88.5
161.09457	91.3
161.1326	284.1
163.11081	49.0
165.12785	205.2
165.15941	100.8
167.0388	46.3
167.10837	443.8
167.16885	7.1
169.09892	233.8
171.10057	159.0
171.13681	115.0
172.11784	268.9
172.2018	10.0
173.1288	134.0
173.37202	16.0
175.10458	208.6
175.14688	786.5
177.12755	165.7
177.16068	144.2
177.18935	18.4
179.10583	34.0
179.13823	17.1
181.15926	9.0
183.11421	246.1
183.16132	14.4
184.06964	235.6
185.13124	36.1
187.14743	431.6
187.19521	16.0
189.16151	268.2
191.10518	152.3
191.14098	140.0
191.63203	10.5
193.09526	132.7
193.11954	631.7
193.15591	280.4
193.19444	157.3
195.13422	162.4
195.1676	23.1
197.12949	231.8
199.14589	68.7
200.14981	66.9
201.12523	100.3
201.16339	147.2
202.31946	39.6
202.47777	14.0
203.14043	238.5
203.17467	199.4
203.20633	12.1
205.157	286.1
207.13322	161.7
207.17096	18.0
207.20364	96.6
209.15128	278.4
209.22646	5.0
213.18286	33.4
215.14206	350.5
215.17462	161.5
217.16052	125.4
217.1899	47.6
217.94276	16.1
219.13307	29.7
219.20392	47.1
221.15268	462.7
221.22643	37.0
223.16982	172.6
227.18015	93.7
229.15392	96.8
229.18526	175.5
229.21678	6.0
231.13551	106.7
231.21117	24.2
232.76265	23.1
233.15372	189.3
233.23001	69.2
235.06573	14.2
239.13988	102.7
239.17296	17.3
241.19141	145.8
241.2803	10.1
243.2072	81.1
244.10283	47.1
245.1902	72.1
245.22878	38.1
247.16685	154.1
247.19611	109.5
247.25371	45.5
248.0798	64.0
249.18481	180.7
249.23207	9.1
250.033	101.2
253.19662	154.0
255.20375	291.7
257.18671	370.9
257.2269	61.4
257.57901	18.1
259.24146	261.3
261.18118	195.1
261.21805	157.6
261.62137	43.5
262.10019	54.4
263.18085	104.3
263.2309	360.0
263.26453	286.0
263.31931	10.7
263.4039	25.4
264.27637	149.1
265.19388	189.1
265.25919	8.0
267.21249	45.3
269.22171	7.1
271.20706	108.0
271.2356	120.5
273.17392	61.6
273.21524	65.1
273.25726	72.8
275.19553	152.8
275.22659	125.2
277.21194	130.5
279.20084	23.7
279.22906	102.8
281.24319	116.9
285.22574	140.6
285.25946	25.3
285.78589	26.8
287.26706	135.8
289.20892	139.9
289.28882	54.3
289.33798	23.7
291.2305	1214.0
291.29526	21.7
291.3172	13.1
292.82114	78.8
293.2442	131.1
295.20633	49.8
295.23792	30.6
299.22284	29.0
299.27087	35.9
301.29056	35.1
303.22952	342.9
303.26483	262.3
303.29575	77.5
305.24286	270.7
305.29929	6.0
307.22333	85.3
309.23447	124.4
311.23972	25.3
313.21698	65.6
313.24335	52.4
315.2243	85.2
317.24374	254.5
317.3006	49.1
318.24133	28.4
319.16037	57.3
319.25638	278.7
321.27579	168.8
322.20309	113.8
327.229	379.7
327.25891	235.9
328.46622	76.3
329.23602	69.0
329.28278	233.4
331.25931	242.6
331.29446	206.1
332.26471	13.1
333.27966	43.0
333.71158	45.3
334.14563	183.8
335.28989	100.1
336.25995	78.8
337.24005	12.4
339.30206	40.8
341.27963	54.8
345.16821	12.9
345.28485	173.1
345.3075	101.8
347.29053	157.2
349.30862	120.9
355.33417	62.5
360.2598	54.5
363.24741	156.6
363.61691	13.0
364.24481	114.4
366.09811	123.0
369.30585	31.2
369.35223	128.0
369.44592	44.9
371.20618	56.0
373.35956	5.0
377.37411	53.4
379.29684	401.6
379.34247	56.7
380.30032	77.5
385.22733	81.3
385.32837	76.4
387.25543	78.0
387.32938	130.2
387.35675	477.7
389.15549	77.0
389.3446	19.1
390.57889	9.2
391.34814	77.8
397.30936	620.0
397.33939	491.1
397.84464	12.0
398.00436	21.9
398.28067	49.2
398.31085	381.6
398.54895	45.0
398.76804	16.1
401.29785	74.0
401.42905	30.9
405.21017	36.4
405.3779	20.2
415.2049	64.2
415.3186	797.3
415.3544	4305.1
415.62732	10.3
415.67929	30.1
415.75034	112.0
416.20792	45.4
416.32004	82.9
416.36011	247.9
416.49411	49.3
416.8287	48.0
416.93573	38.9
417.09143	34.0
430.55035	24.4
432.97827	18.0
433.33008	3042.6
433.36282	2799.2
433.45386	134.2
433.51959	12.4
433.64426	17.0
433.66644	7.2
433.81912	49.3
433.89056	60.0
433.95572	19.0
433.99112	9.0
434.18188	49.2
434.28296	45.2
434.33426	252.4
434.36792	231.0
434.40881	78.5
434.68048	35.7
434.78174	42.2
455.1814	34.4
478.32135	62.9
504.32538	16.4
549.28119	77.2
843.59314	21.8
1086.22107	36.7
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HR7
PEPMASS=433.366811
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -1.9437; sirius atomic difference: 2C, 6H, -2O; buddy atomic difference: 2C, 6H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HR7
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HR7
SCANS=1758
ADDUCT=[M+H]+
EXACTMASS=432.35951124
FORMULA=N/A
SPLASH=splash10-015a-1898800000-6d56f5caa650917b3df1
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
76.92648	20.0
81.07333	244.0
82.60564	20.0
85.10148	276.0
89.05835	20.0
89.094	20.0
93.07189	436.0
93.31242	20.0
94.53781	20.0
95.0872	488.0
95.85488	20.0
96.09444	268.0
97.06154	188.0
97.1037	304.0
97.44778	116.0
99.11627	276.0
100.16493	20.0
101.00235	20.0
101.06829	196.0
103.35151	20.0
106.67626	20.0
107.0503	212.0
107.08675	708.0
108.09158	272.0
108.34182	76.0
109.06736	260.0
109.10535	440.0
111.07797	204.0
118.23617	20.0
119.08292	244.0
121.10689	252.0
123.07953	308.0
123.11703	212.0
124.08733	240.0
124.61274	20.0
125.12814	176.0
125.63347	20.0
126.13758	200.0
131.09074	240.0
132.08507	184.0
133.09962	240.0
133.77896	20.0
134.61726	20.0
135.11424	624.0
137.09651	472.0
137.19214	24.0
137.23639	20.0
138.20461	20.0
139.14575	228.0
140.11832	148.0
141.12498	296.0
143.07181	448.0
143.11105	192.0
143.5609	20.0
145.1024	380.0
146.58998	20.0
147.11371	296.0
147.52539	20.0
148.11887	296.0
149.09669	388.0
149.13312	160.0
151.14767	144.0
152.39677	20.0
153.0921	176.0
154.49248	268.0
155.17772	236.0
155.96626	20.0
156.74435	20.0
159.11531	656.0
160.11748	200.0
161.09836	416.0
161.13199	260.0
162.10088	176.0
162.56947	20.0
163.11238	76.0
163.15302	252.0
164.14487	300.0
165.07587	260.0
165.09375	196.0
165.16731	196.0
167.10764	216.0
169.0984	348.0
169.16219	268.0
169.65642	20.0
171.1163	372.0
172.12013	452.0
172.37321	20.0
172.94531	176.0
173.01068	120.0
173.13524	424.0
173.73578	20.0
175.10796	164.0
175.1497	184.0
176.81787	44.0
177.1712	228.0
178.12621	208.0
178.16432	228.0
179.1013	200.0
179.14655	224.0
180.50084	20.0
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433.60748	180.0
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434.07535	156.0
434.3623	32900.0
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435.03357	228.0
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436.3147	204.0
437.21207	88.0
437.34094	72.0
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438.1478	144.0
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440.21408	128.0
442.64487	128.0
444.51633	180.0
471.62775	160.0
481.15131	128.0
487.35864	72.0
492.7052	84.0
527.09357	88.0
547.37976	176.0
550.60754	84.0
578.93134	88.0
648.52332	72.0
677.75659	104.0
710.60931	124.0
726.50989	116.0
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776.33594	164.0
862.01923	76.0
911.08685	112.0
911.27887	76.0
917.66266	100.0
933.68909	108.0
960.01361	128.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HRA
PEPMASS=434.767883
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -0.5426); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HRA
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HRA
SCANS=1761
ADDUCT=[M+H]+
EXACTMASS=433.760583300781
FORMULA=N/A
SPLASH=splash10-004i-0024921000-c0ee32bbc2457f08d4d5
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
123.19502	4.3
125.16527	24.5
126.12747	25.3
127.1139	54.2
128.13062	39.6
129.10959	327.6
130.12811	214.5
131.11404	40.0
132.14449	34.8
133.12764	3.2
134.43192	6.0
135.12288	14.3
136.08405	142.6
137.14555	17.3
138.11792	62.2
139.10924	49.7
140.08824	102.4
141.05817	56.4
142.16103	52.4
143.13437	186.8
144.10114	16.5
145.13675	50.5
146.15854	32.8
147.13565	284.7
148.10793	34.6
149.14485	6.8
150.10912	42.1
151.08344	31.2
152.08319	70.6
153.11282	57.1
154.18579	43.3
155.07964	125.7
156.1313	54.7
157.07394	181.0
158.09894	226.9
159.1339	108.3
160.07327	60.7
161.11354	18.2
162.17583	24.9
163.17065	15.8
164.17197	36.8
165.08798	126.6
166.15591	96.7
167.0647	77.1
168.0603	57.6
169.16501	60.9
170.18529	85.8
171.13217	91.5
172.43243	57.3
173.11757	332.8
174.29224	146.1
175.09726	975.9
176.12297	127.0
177.15266	301.1
178.06174	63.1
179.22919	53.3
180.0928	27.7
181.0903	83.0
182.27399	77.6
183.20062	86.2
184.28796	50.1
185.14394	69.6
186.1149	52.1
187.1498	114.4
188.16092	89.5
189.15506	87.7
190.24734	79.9
191.10612	69.0
192.19534	59.6
193.12497	74.2
194.10263	66.7
195.13312	17.6
196.32719	86.5
197.22566	152.7
198.22644	69.5
199.15051	56.1
200.20844	136.7
201.16039	106.0
202.18137	57.3
203.09448	117.8
204.09302	99.2
205.04031	51.2
206.06018	115.7
207.07269	124.8
208.14536	79.5
209.18863	137.0
210.17961	105.3
211.19006	151.5
212.16249	178.4
213.07443	100.4
214.16885	123.8
215.09341	167.3
216.15466	76.3
217.19817	63.6
218.25981	83.7
219.18826	90.7
220.0415	35.2
221.08099	51.1
222.14197	204.9
223.20851	81.4
224.15881	91.6
225.20163	130.2
226.19659	236.7
227.11768	238.6
228.12854	282.3
229.27876	193.2
230.2316	223.6
231.16663	252.6
232.17151	216.1
233.16443	232.5
234.14954	131.5
235.19028	158.6
236.06958	119.7
236.90924	24.1
238.11499	123.3
239.37527	132.1
240.18253	77.3
241.18533	73.6
242.25845	169.1
243.26233	216.3
244.17917	539.2
245.23584	584.2
246.18277	308.9
247.26559	190.5
248.32593	105.2
249.48965	156.1
250.11862	123.6
251.07141	99.9
252.09552	97.2
253.1171	497.7
254.16531	216.3
255.32971	56.8
256.17422	748.8
257.23352	154.5
258.17877	131.8
259.15497	108.3
260.13101	218.2
261.20544	345.8
262.19049	156.0
263.16104	186.9
264.18405	215.6
265.23883	136.5
266.14401	106.9
267.19556	115.7
268.26706	172.7
269.29526	154.0
270.11713	1289.9
271.21375	275.3
272.18042	190.9
273.27106	85.4
274.23315	120.1
275.21851	63.1
276.13297	144.9
277.17047	119.4
278.18845	192.6
279.37698	196.8
280.27481	113.4
281.14108	103.8
282.10785	246.7
283.1358	1086.8
284.17938	727.5
285.32452	209.9
286.20792	181.7
287.13306	181.9
288.21002	1056.1
289.13748	325.5
290.22946	190.6
291.25064	118.8
292.35852	130.6
293.30447	110.7
294.39987	204.0
295.29587	100.4
296.23865	88.4
297.48666	130.9
298.25778	188.9
299.3042	202.9
300.2684	122.7
301.19614	140.9
302.37897	107.5
303.12741	205.4
304.21286	205.1
305.24896	235.6
306.25037	254.4
307.1886	324.6
308.22638	227.7
309.22678	121.0
310.34848	304.8
311.12924	612.1
312.04599	313.7
313.23047	239.3
314.48483	207.0
315.38605	274.0
316.20071	246.2
317.18207	271.7
318.37634	234.4
319.20651	168.4
320.24313	255.4
321.26251	274.9
322.31467	416.7
323.25397	224.2
324.117	209.0
325.31369	576.3
326.13193	309.2
327.10809	218.2
328.44235	209.5
329.27783	336.2
330.23077	116.2
331.21255	183.8
332.18048	207.0
333.19034	508.0
334.34402	282.3
335.31274	500.6
336.14771	286.3
337.17032	357.6
338.16034	280.1
339.27576	316.2
340.33884	398.0
341.28659	300.6
342.55371	462.1
343.16458	285.4
344.09924	396.9
344.91733	543.1
346.21506	195.3
347.29227	336.2
348.12936	176.1
349.0466	933.1
350.0242	848.2
351.06659	482.8
352.35464	352.7
353.37421	289.1
354.30853	318.5
355.43198	352.2
356.41461	466.2
357.3255	167.8
358.46765	337.6
359.37079	370.0
360.32565	336.9
361.38303	352.7
362.17352	259.4
363.04141	453.5
364.24963	400.5
365.28378	408.5
366.34213	216.3
367.51776	398.2
368.1712	215.2
369.11594	443.9
370.07608	396.1
371.02557	662.5
371.63031	261.6
372.3414	376.5
373.36447	382.2
374.46472	767.2
375.35834	419.3
376.21439	411.9
377.4335	802.8
378.37009	414.0
379.37744	502.5
380.61752	976.5
381.3613	695.5
382.3483	266.5
383.38409	402.0
384.552	525.3
385.56946	542.2
386.54944	391.3
387.5509	305.6
388.46228	792.5
389.31616	970.4
390.33365	1090.2
391.24426	1020.9
392.32837	664.9
393.51465	362.7
394.60431	562.5
395.23859	387.8
396.07236	402.6
396.98538	717.9
398.04007	956.6
399.07498	1116.1
400.0831	689.7
401.25095	725.5
402.49173	940.5
403.40997	1211.5
404.61301	1218.3
405.41116	1697.9
406.24234	4953.3
407.27438	1555.9
408.24991	1882.9
409.32791	299.5
410.54395	564.3
411.54471	930.3
412.43945	2379.6
413.39185	1635.6
414.53946	933.0
416.09421	2805.8
417.06952	3325.7
418.06314	2640.8
419.52167	1636.0
420.50531	1168.3
421.58405	781.8
422.70685	2427.2
423.53824	1351.0
424.4791	972.4
425.52118	10041.6
426.44437	12102.0
427.42667	1986.7
428.50189	2140.1
429.41226	794.5
430.36569	4.8
431.30536	20.5
432.0386	6.6
433.33377	4.8
434.65936	89.0
436.02396	107.7
436.74277	25.0
437.36285	5.3
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439.75226	41.2
440.49936	128.5
441.41571	40.1
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443.30994	143.7
444.36969	210.3
445.28909	84.1
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447.371	77.7
448.31308	67.3
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450.099	128.8
451.30923	120.5
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456.39328	167.9
457.11603	141.9
457.89288	159.1
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469.34344	159.2
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474.24399	317.4
475.40643	92.1
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478.38022	137.3
479.33252	74.3
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481.02798	156.1
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483.55673	92.7
484.4299	132.6
485.29196	181.1
486.49484	139.5
487.58649	124.0
488.409	122.2
489.32999	173.4
490.22061	138.2
491.55408	223.9
492.63657	63.6
493.37738	260.9
494.39862	286.9
495.3783	142.2
496.40854	122.1
497.21555	118.1
498.59055	140.8
499.37445	81.1
500.23242	110.6
501.30652	297.8
502.49893	106.4
503.37939	47.3
504.24399	208.6
505.30646	81.0
506.25183	118.3
507.18329	129.4
508.53052	198.7
509.40448	104.5
510.40021	187.5
511.30136	267.1
512.42493	204.1
513.3739	178.1
514.39868	168.7
515.45129	194.4
516.35767	151.6
517.3609	190.5
518.45996	245.1
519.52014	151.9
520.49963	217.6
521.3526	184.7
522.45563	123.5
523.49554	236.8
524.44214	261.7
525.5661	272.3
526.59772	195.3
527.40131	213.8
528.39258	329.0
529.44843	224.7
530.50409	141.9
531.53693	125.8
532.67462	94.3
533.65265	79.7
534.58136	72.8
536.17474	754.2
537.39502	384.2
538.31885	246.9
539.20844	154.8
540.17865	185.0
541.37152	196.4
542.54529	111.5
543.41949	364.8
544.38098	450.2
545.4433	199.3
546.41962	110.3
547.56476	198.6
549.08044	224.1
550.20618	143.4
551.40607	331.1
552.41827	209.8
553.40729	166.4
554.56238	92.0
555.69592	152.1
556.4632	177.6
557.43268	85.5
558.31317	1868.6
559.3678	603.9
560.47626	386.6
561.40735	51.1
562.23621	36.6
563.32843	166.9
564.42755	167.6
565.56635	157.4
566.62561	144.6
567.37317	155.9
568.58209	156.9
569.4765	147.3
570.57733	163.5
571.4444	234.1
572.40887	141.0
573.52618	155.4
574.43298	144.6
575.36621	134.0
576.69501	130.1
577.70624	135.4
578.60034	85.3
579.52631	146.1
580.58026	193.9
581.30457	197.5
582.28485	319.0
583.37006	160.1
584.38617	173.3
585.35699	1436.2
586.47815	722.8
587.39893	446.0
588.56171	192.3
589.45105	115.1
590.42279	53.9
591.38599	257.8
592.47034	151.9
593.2915	146.5
594.19067	54.3
595.15771	98.9
596.15094	231.1
597.20654	100.5
598.50397	156.4
599.37146	529.6
600.36725	441.6
601.51154	78.0
602.58276	65.9
603.47778	34.5
604.47736	85.7
605.53845	58.6
606.4837	120.5
607.42383	151.3
608.50873	121.4
609.48914	165.0
610.42664	59.5
611.47125	51.5
612.34265	68.5
613.23828	60.4
614.28278	63.3
615.39355	130.1
616.76819	61.1
617.46869	173.1
618.33228	148.0
619.30322	114.3
620.672	65.7
621.51056	163.5
622.44788	107.3
623.38257	147.2
624.33423	217.7
625.27167	231.8
626.35382	255.3
627.31696	200.2
628.50592	71.5
629.71759	100.3
630.47156	88.3
631.33118	71.9
632.3609	97.7
633.41187	149.6
634.47894	24.5
635.26257	41.7
636.28998	94.1
637.38171	173.0
638.43665	253.8
639.43219	198.6
640.48456	223.9
641.36926	255.6
642.35486	229.1
643.43048	113.1
644.43512	142.0
645.53375	101.8
646.57056	50.7
647.42798	70.1
648.44519	101.1
649.47351	50.8
650.42358	83.5
651.44623	74.2
652.39081	52.8
653.36346	55.4
654.32733	113.6
655.3349	159.1
656.41388	56.4
657.45795	166.5
658.33868	192.1
659.44971	131.1
660.38239	105.2
661.39624	57.9
662.49823	30.9
663.76129	125.9
664.44568	282.2
665.35431	314.0
666.43726	147.2
667.4104	129.1
668.43854	157.2
669.35266	101.5
670.31744	115.9
671.3797	78.3
672.53381	68.0
673.42828	41.8
674.42157	35.1
676.35394	67.0
677.24927	11.5
678.4137	63.8
679.27893	422.1
680.36633	166.8
681.39557	83.9
682.38367	74.8
683.50153	70.8
684.38623	38.9
685.44135	45.4
686.38892	79.0
687.53607	50.1
689.36902	41.4
690.474	12.6
691.48584	32.9
692.33923	31.9
693.42609	79.2
694.3576	94.0
695.35614	192.5
696.33936	320.5
697.56201	187.2
698.44122	271.7
699.38904	114.2
700.56665	177.0
701.508	166.3
702.40088	88.7
703.3382	137.4
704.22925	117.2
705.43768	140.1
706.42493	141.0
707.29858	34.6
709.4071	82.5
710.54132	49.0
711.35162	91.6
712.56281	133.4
713.37238	114.8
714.63458	11.6
715.49292	72.0
716.64868	11.3
717.52386	26.8
718.26611	10.7
719.50598	28.2
720.37225	50.7
721.37634	180.7
722.43451	302.1
723.50116	131.2
724.40564	446.1
725.32257	32.6
727.40881	58.7
728.45508	211.5
729.49463	33.0
730.50171	38.6
731.62158	16.6
732.41327	15.6
734.77832	37.8
735.61066	36.9
736.51984	137.9
737.40955	73.1
738.43799	106.0
739.41284	94.8
740.50549	62.4
741.55035	91.0
742.51031	54.1
743.41803	43.5
744.49408	53.1
746.58649	16.8
748.53845	78.7
749.56793	14.5
750.70215	15.6
752.82104	15.1
753.53442	18.1
754.62036	65.9
755.61121	48.8
756.45349	41.5
757.39703	77.4
758.7511	36.1
759.5733	7.8
762.45312	9.9
764.02161	49.6
765.40979	45.7
766.39642	46.9
767.66449	32.5
768.5116	19.7
769.39935	8.7
770.49213	78.3
771.42529	59.6
772.38965	26.8
773.60657	21.3
776.42883	9.9
777.48499	12.9
779.43738	1.9
780.42993	20.7
781.40259	25.9
782.29919	16.2
783.49677	38.6
784.54327	60.3
785.54871	25.9
787.42236	6.7
790.67908	17.1
791.55603	19.1
794.41266	12.9
795.30713	16.8
797.5285	26.0
798.51019	29.8
799.88861	6.0
800.62415	22.3
801.41443	13.5
802.53485	10.2
803.58856	13.9
809.5412	18.5
811.50928	8.6
812.44501	26.7
813.73273	10.3
814.34314	12.0
815.63324	1.9
816.39777	3.7
820.92365	6.1
824.44641	8.4
826.6366	16.7
827.66888	28.1
829.22534	24.2
830.10425	5.6
830.8396	33.7
832.69513	4.4
833.40179	3.6
836.65283	5.0
842.55157	8.7
844.49414	7.0
845.48468	86.8
846.55426	63.9
847.57074	51.8
849.43115	8.9
850.91394	4.3
851.61511	4.8
852.64319	5.5
854.02325	2.6
856.4895	8.2
857.56958	17.7
860.49939	5.0
862.57245	2.9
867.93781	10.0
875.59503	11.3
881.58466	18.7
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HRB
PEPMASS=434.778778
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -0.5317; buddy atomic difference: -20C, -32H, 11S); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HRB
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HRB
SCANS=1762
ADDUCT=[M+H]+
EXACTMASS=433.771478076172
FORMULA=N/A
SPLASH=splash10-00ou-0125922000-311424497ef1cb733280
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
127.09259	3.4
128.10117	4.7
129.03244	150.5
130.05975	15.5
131.00897	21.9
132.11351	9.4
134.08514	8.2
135.08249	7.1
136.03944	45.8
138.02438	27.4
139.08273	65.3
141.05109	16.8
142.15407	13.3
143.10159	5.5
144.02975	4.2
145.14052	18.3
145.97102	8.0
147.12485	80.3
148.06116	11.7
149.15053	17.2
151.30219	19.6
152.13718	30.4
153.17755	12.8
154.04887	8.3
155.05034	7.8
156.06076	21.0
157.08414	113.3
158.10818	111.6
159.15358	16.5
161.30838	8.7
162.11098	9.7
163.09793	12.5
163.99625	6.2
165.11159	121.4
166.09435	161.9
167.00336	14.3
168.11781	13.3
169.0519	6.9
170.27356	24.9
171.11859	17.8
172.13904	33.8
173.07013	48.6
174.20154	58.7
175.06415	783.9
176.16669	73.7
177.09602	46.0
178.09442	23.9
180.12186	5.7
181.06952	66.6
182.15823	177.1
183.10986	46.2
184.17374	39.0
185.12727	143.9
186.14621	46.7
186.98157	6.9
187.97287	9.4
189.1015	13.9
190.16249	60.3
191.46912	10.4
192.07915	5.7
193.06477	32.0
194.30334	18.6
195.50494	60.0
196.25705	53.1
197.14006	94.2
198.1019	23.5
199.15726	31.0
200.14389	42.3
201.19138	59.8
202.26558	2.7
203.40091	40.2
204.41779	18.0
205.16211	36.9
206.11552	39.5
207.00691	17.1
208.17731	51.3
209.15047	32.7
210.21327	14.3
211.17569	64.1
212.14221	25.7
213.16722	54.7
214.19832	10.7
215.16637	34.5
216.14214	18.0
217.10551	39.7
217.9769	50.7
219.09967	56.8
221.10666	36.6
223.23767	43.1
224.12207	97.0
225.09502	61.9
226.17686	96.6
227.19745	127.3
228.28841	45.9
229.12973	66.4
230.19843	37.7
231.11436	13.5
232.30524	66.4
233.16367	148.9
234.18469	44.6
235.17889	90.4
236.24933	42.8
237.05298	40.4
238.07669	31.1
239.07257	65.4
240.20383	70.2
241.26151	36.4
242.16101	303.0
243.09116	70.8
244.10281	53.5
245.18057	74.7
246.31638	97.2
247.20691	25.0
248.23389	55.2
249.21738	124.8
250.19107	45.1
251.57977	43.9
252.26529	156.9
253.13538	189.8
254.22388	81.8
255.15152	68.5
256.13077	5.5
257.13394	8.8
258.32166	78.6
260.19601	74.1
261.19803	180.0
262.10596	389.8
263.052	102.1
264.03885	69.2
265.19479	70.7
266.23117	49.9
267.26547	20.4
268.09009	128.3
269.29346	30.3
270.46228	44.5
271.24451	92.1
272.164	135.4
273.26294	21.3
274.16031	42.8
275.18854	55.2
276.41528	64.5
277.2587	54.6
278.23798	148.3
279.38498	90.1
280.30142	30.6
281.53735	52.1
282.14996	52.4
283.19559	50.7
284.26724	57.5
285.32431	30.2
286.1286	114.5
287.19312	99.2
288.17337	133.8
289.14102	79.4
290.42581	48.9
291.17834	95.8
292.10593	697.0
293.07303	181.8
294.15363	88.7
295.18909	56.6
296.07278	22.1
297.04279	37.9
297.97876	52.5
299.1156	111.9
300.37964	126.2
301.12576	23.2
302.34857	31.7
303.26569	80.7
304.22708	83.3
305.31558	125.3
306.17493	91.7
307.16495	135.5
308.59708	367.4
309.29269	138.6
310.46121	51.9
311.27771	49.5
312.2439	10.6
313.0278	32.3
314.28998	344.4
315.32965	48.7
316.23611	85.1
317.24078	103.5
318.25394	110.2
319.34686	64.6
320.09451	746.5
321.11612	174.8
322.18478	266.2
323.17108	103.6
324.1795	71.7
325.04703	127.4
326.34772	99.1
327.26788	33.5
328.26431	75.4
329.28467	185.0
330.19113	67.9
331.20428	73.4
332.58356	53.3
333.23877	84.2
334.37747	83.1
335.30618	93.5
336.29303	153.3
337.08624	116.4
338.05859	138.1
339.25317	139.7
340.49933	89.4
341.29782	193.7
342.17566	70.4
342.9664	82.0
344.09271	486.6
345.03577	162.2
346.13998	201.0
347.28848	131.9
348.23975	93.3
349.33835	211.3
350.29709	132.2
351.383	191.8
352.5191	65.2
353.26602	55.9
354.13089	80.4
355.28662	98.8
356.31927	121.1
357.0127	41.4
357.97333	141.2
359.04724	68.3
360.13507	16.6
361.2254	114.5
362.39658	149.2
363.19702	37.9
364.33026	109.8
365.21976	168.0
366.1857	29.6
366.95401	65.7
368.54578	86.3
369.33856	81.4
370.28247	137.6
371.29095	90.1
372.36447	242.2
373.22772	185.9
374.24838	152.9
375.11758	118.5
376.09122	219.3
377.23184	257.1
378.38803	528.8
379.49533	237.0
380.34323	99.8
381.47562	155.2
382.42917	29.3
383.46664	144.9
384.52701	150.3
385.29376	87.3
386.32495	65.7
387.56766	73.1
388.49707	191.5
390.09091	1424.1
391.17685	704.0
392.13831	473.7
393.3797	126.5
394.49548	175.0
395.41574	127.1
396.30374	121.7
397.52618	232.6
398.578	208.5
399.28085	342.2
400.29755	1412.6
401.30389	231.4
402.35995	113.6
403.50647	475.4
404.31927	670.6
405.21671	371.7
406.26376	297.7
407.1702	487.7
408.22318	137.2
409.33017	384.4
410.37463	340.2
411.89386	410.4
412.96613	464.6
413.72775	202.8
414.54874	324.4
415.34592	182.5
416.19507	608.4
417.08282	1971.5
418.07904	1224.7
419.26614	974.0
420.44781	498.6
421.79169	345.2
422.73004	303.3
423.55945	527.7
424.51376	655.6
425.51627	1818.8
426.39255	2125.3
427.33304	849.6
428.54633	593.9
429.28244	179.5
430.36969	53.6
432.26425	50.6
432.89383	46.7
434.40695	104.0
435.08545	45.4
435.8905	36.6
436.72849	7.6
438.76154	2.7
439.92816	16.6
441.64957	59.3
443.11679	36.6
444.74734	9.1
445.70099	49.0
446.46118	24.5
447.95349	605.6
448.97864	146.9
450.44537	101.3
451.17203	81.0
452.28876	6.2
453.38968	15.2
454.81894	14.3
455.74179	71.3
456.86667	558.0
458.04349	69.7
459.11612	48.3
461.30139	15.5
462.19238	94.4
463.26987	5.0
464.04178	48.0
465.13531	69.4
466.14697	32.3
466.94177	70.2
468.08237	77.2
469.27518	36.2
470.13712	44.1
471.03046	44.7
472.45688	22.0
473.65106	117.2
474.42404	54.2
475.68015	24.2
476.30167	30.1
477.26953	99.8
478.54944	103.3
479.38522	70.8
480.23871	16.8
481.36905	8.4
482.75296	41.0
484.319	78.7
485.70685	36.5
486.50089	19.3
487.25763	103.5
487.9577	118.5
489.23453	41.1
490.39285	81.5
491.48935	2502.2
492.45135	568.6
493.81223	124.6
494.97794	203.5
495.65329	23.1
496.42102	44.0
497.36154	37.1
498.18158	63.6
499.2861	8.2
499.91864	3.6
502.36624	188.6
503.36047	711.4
504.39655	207.5
505.49884	99.4
506.55032	45.8
507.94775	59.1
508.93555	60.4
509.99774	74.2
511.09161	75.9
512.04779	136.6
512.94458	93.8
514.15454	25.7
515.40192	79.0
516.4726	141.4
517.3783	19.9
518.31458	83.8
519.58569	36.5
520.93817	134.3
521.64331	76.7
522.31543	58.0
523.33002	105.0
524.51404	27.8
525.62897	110.7
526.56915	61.4
527.38525	71.3
528.27972	39.9
529.38593	182.5
530.09857	61.6
531.37335	104.2
532.32373	45.7
533.39056	18.4
534.3515	20.5
536.30872	24.1
537.56018	105.3
538.33728	52.1
540.28284	49.9
541.39691	10.8
542.45337	30.3
543.4082	5.5
544.17438	36.9
546.39996	98.1
547.53522	41.8
548.45435	74.8
549.4043	23.9
550.52649	177.6
551.58081	103.7
552.55536	24.5
553.54846	34.2
554.88367	47.3
556.1875	61.6
557.27887	5.9
558.29095	40.8
559.44586	791.9
560.26678	171.9
561.07507	86.4
561.72406	18.5
562.46411	57.5
564.24664	23.7
565.13672	222.2
565.93042	31.6
566.84058	41.3
567.44434	38.9
568.29553	43.9
569.85883	83.4
571.03058	91.0
572.17657	11.7
573.0423	79.3
574.38501	83.6
575.33246	82.8
576.39655	35.1
577.65161	92.8
578.53271	117.4
579.26324	16.1
580.1875	61.6
581.29553	55.7
582.39301	35.7
583.32019	71.5
584.43298	24.8
585.35779	18.7
586.4939	11.0
587.7276	55.7
588.44946	15.9
589.38971	24.2
590.23157	7.1
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830.2757	15.7
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832.33746	3.9
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846.20233	13.5
847.53369	11.3
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878.77319	21.2
884.21558	8.9
END IONS

BEGIN IONS
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PEPMASS=435.211039
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HRC
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HRC
SCANS=1763
ADDUCT=[M+H]+
EXACTMASS=434.20373920248
FORMULA=N/A
SPLASH=splash10-00dr-4925400000-d07a66b69a6f9338d0fa
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Orbitrap Exploris 480
IONIZATION=ESI
CHROMATOGRAPHY=LC
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185.13333	4781.5
187.1116	4514.8
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221.05484	16983.8
225.16473	4946.2
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287.1116	3347.3
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373.31329	3447.9
381.24646	2986.9
389.30597	3700.2
417.28952	13024.9
434.75952	13105.5
435.2168	48546.7
435.3056	84628.4
END IONS

BEGIN IONS
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PEPMASS=435.269687
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=33.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -0.0408; sirius atomic difference: -6C, -4H, 2N, 3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HRD
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HRD
SCANS=1764
ADDUCT=[M+H]+
EXACTMASS=434.26238728
FORMULA=N/A
SPLASH=splash10-000i-0988800000-fb7e5204a6ab5b441ccb
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HRE
PEPMASS=435.270072
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=33.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass -0.0404; sirius atomic difference: -1C, -4H, 1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HRE
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HRE
SCANS=1765
ADDUCT=[M+H]+
EXACTMASS=434.26277246
FORMULA=N/A
SPLASH=splash10-000i-0896500000-dfe8c78b8c94404c3632
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
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PEPMASS=435.345409
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=31.0
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FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
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SPECTRUMID=GNPS2LIB00000009HRH
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HRH
SCANS=1768
ADDUCT=[M+H]+
EXACTMASS=434.33810883
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MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_MODEL=maXis impact
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HRI
PEPMASS=435.345584
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
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DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HRI
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HRI
SCANS=1769
ADDUCT=[M+H]+
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FORMULA=N/A
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MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=31.0
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FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 0.0354; sirius atomic difference: 1C, 4H, -1O; buddy atomic difference: 1C, 4H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HRJ
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HRJ
SCANS=1770
ADDUCT=[M+H]+
EXACTMASS=434.33860616
FORMULA=N/A
SPLASH=splash10-000i-0777900000-2a45aacf9f56667c4739
MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
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1845.1665	20.0
1845.36292	20.0
1954.93933	20.0
1995.58167	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HRK
PEPMASS=435.346052
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 0.0356; sirius atomic difference: 1C, 4H, -1O; buddy atomic difference: 1C, 4H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HRK
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HRK
SCANS=1771
ADDUCT=[M+H]+
EXACTMASS=434.33875197
FORMULA=N/A
SPLASH=splash10-00kr-0678900000-597f457012e2b6411b23
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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1992.30457	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HRL
PEPMASS=435.347155
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 0.0367; sirius atomic difference: 1C, 4H, -1O; buddy atomic difference: 1C, 4H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HRL
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HRL
SCANS=1772
ADDUCT=[M+H]+
EXACTMASS=434.33985527
FORMULA=N/A
SPLASH=splash10-014i-0346900000-44a5994c368def47175e
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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642.11359	16.0
671.34766	20.0
690.5415	17.0
700.36926	41.0
797.29041	16.0
956.8913	23.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HRM
PEPMASS=435.347201
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=33.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 0.0367; sirius atomic difference: 1C, 4H, -1O; buddy atomic difference: 1C, 4H, -1O); spectral match to CCMSLIB00005465826, "(3R,5R,7R,8S,9S,10S,12S,13R,14S,17R)-17-((R)-7-hydroxy-6-(hydroxymethyl)heptan-2-yl)-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol" [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HRM
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HRM
SCANS=1773
ADDUCT=[M+H]+
EXACTMASS=434.33990055
FORMULA=N/A
SPLASH=splash10-0002-0973100000-c87d4929fc2592b69d57
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
79.05301	252.0
81.07031	406.0
83.08496	142.0
91.05282	270.0
93.06932	449.0
94.0734	83.0
95.08513	833.0
97.06446	244.0
97.10197	290.0
101.05862	185.0
105.06919	458.0
107.04873	86.0
107.0849	976.0
108.08893	166.0
109.0655	131.0
109.10036	1131.0
110.10459	88.0
111.08049	162.0
111.11636	117.0
115.07516	296.0
117.07207	149.0
119.08555	614.0
120.08658	98.0
121.10082	1053.0
122.10252	103.0
123.08014	140.0
123.11678	763.0
124.11714	141.0
129.08925	148.0
131.08575	593.0
133.10107	1011.0
134.1048	271.0
135.11624	734.0
136.11887	101.0
137.09529	97.0
137.13156	96.0
143.08513	214.0
143.10698	100.0
144.08751	77.0
145.10121	1415.0
146.10497	199.0
147.11703	1604.0
148.11987	234.0
149.09972	129.0
149.13293	837.0
150.13591	85.0
155.10748	84.0
157.10257	655.0
158.10533	170.0
159.11707	1552.0
160.12044	253.0
161.09872	109.0
161.13284	1641.0
162.13614	151.0
163.11162	99.0
163.14824	491.0
169.10051	180.0
171.11794	629.0
172.12383	117.0
173.13307	841.0
174.13383	84.0
175.14972	848.0
176.15198	94.0
177.12762	108.0
177.16365	241.0
178.16524	82.0
183.11758	131.0
185.13257	721.0
186.13693	111.0
187.14882	1261.0
188.14999	299.0
189.16374	367.0
190.16713	103.0
191.14233	140.0
197.13525	189.0
199.14888	1181.0
200.1535	191.0
201.13457	116.0
201.16414	1725.0
202.17056	256.0
203.14346	313.0
203.1817	265.0
204.14622	79.0
204.18373	106.0
205.15805	252.0
209.13017	84.0
211.14745	294.0
213.16466	2186.0
214.16855	491.0
215.17874	938.0
216.18178	156.0
217.15996	919.0
218.16454	123.0
219.1767	623.0
225.16209	190.0
227.17915	1098.0
228.18295	197.0
229.16182	311.0
229.194	296.0
231.17473	1428.0
232.17982	325.0
233.19299	194.0
237.18388	202.0
239.18513	184.0
240.18501	89.0
241.19572	1197.0
242.19977	169.0
243.17749	135.0
243.21083	196.0
245.18883	189.0
251.20146	318.0
253.19536	426.0
254.20186	155.0
255.21118	1501.0
256.21371	355.0
257.1918	169.0
257.22601	138.0
259.20575	172.0
265.21756	78.0
267.21313	231.0
269.19455	77.0
269.22836	236.0
271.20801	248.0
273.22232	279.0
275.24237	76.0
281.23163	140.0
282.23538	88.0
283.23801	91.0
285.22153	121.0
287.23517	78.0
289.22101	170.0
289.25046	77.0
291.23431	506.0
293.24448	104.0
295.24146	77.0
297.22388	124.0
299.24069	100.0
303.23004	193.0
305.25	288.0
306.25717	130.0
311.27185	98.0
315.2327	79.0
317.25427	77.0
321.25949	94.0
329.28391	353.0
330.28687	85.0
339.26453	80.0
347.29633	355.0
363.30069	203.0
364.30865	81.0
369.31757	89.0
381.31519	1267.0
382.31958	430.0
387.3226	80.0
399.32657	6916.0
400.32889	1643.0
401.33362	382.0
417.33722	939.0
418.34036	320.0
432.36783	262.0
433.37668	246.0
434.37323	95.0
437.19507	422.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HRN
PEPMASS=435.36911
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 0.0586; sirius atomic difference: -1C, 4H, 4N, -3O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HRN
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HRN
SCANS=1774
ADDUCT=[M+H]+
EXACTMASS=434.361810107422
FORMULA=N/A
SPLASH=splash10-000i-0592000000-511d41cccfd4eb4458a8
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
83.13896	36.5
85.20573	169.7
87.26369	4.8
89.18037	391.9
97.16006	599.4
99.17958	195.5
104.92876	8.0
107.23031	72.6
109.21233	10.2
111.08885	641.6
113.21642	127.4
116.22894	4.6
117.16652	188.2
123.03427	6.2
125.15507	347.4
126.20514	4.7
127.22318	161.3
130.10925	6.7
131.22226	49.3
133.06784	8935.4
135.12634	129.1
137.2627	18.5
139.22708	192.0
141.14911	182.2
149.31955	10.3
151.07982	771.5
152.23795	15.3
153.14464	18.6
155.30505	71.3
156.13258	6.0
159.27151	1.5
161.14267	46.7
163.20015	5.8
168.14362	10.3
171.08449	15.1
175.34013	17.1
177.1114	3302.2
177.73837	32.9
182.50722	3.0
195.13582	789.1
197.20023	366.1
197.80942	12.3
199.76099	14.4
211.24298	9.4
212.45615	6.3
213.43695	18.3
217.15244	9.1
219.31274	47.3
221.14005	1267.7
226.80685	5.5
236.28162	7.1
239.16986	17438.6
240.39688	31.2
241.31738	979.9
249.78601	30.0
251.37213	39.6
253.2518	8.4
257.20847	16.3
262.29181	18.2
263.26575	54.7
267.29031	4.0
268.33127	5.2
269.61026	16.3
271.11404	1.7
274.2955	16.0
281.57825	49.3
282.7308	23.2
284.32047	250.2
285.3027	5864.3
286.11969	33.8
289.36203	15.1
293.12857	6.9
296.27722	13.9
299.45465	87.6
301.09692	22.2
303.31592	151.3
308.30252	11.3
309.42093	8.5
317.89581	15.5
319.34515	18.6
321.14514	29.5
327.49228	197.9
329.2803	4373.8
330.03351	13.4
331.2923	9.9
332.24875	30.9
335.37189	19.9
339.32071	3.4
345.39633	8.5
347.29047	1131.4
348.03345	39.6
349.43597	6.7
352.65411	93.8
357.30225	6.9
359.22507	9.6
361.23248	34.8
363.47556	12.0
364.35358	4.4
367.43268	2.6
368.18558	17.3
373.47525	10.4
374.36954	5.0
375.38733	50.4
376.36789	46.3
377.19482	38.5
384.41882	23.8
385.31351	8.3
389.50046	37.1
391.39209	1876.6
393.20615	7.2
399.38461	10.7
400.51608	33.2
402.4339	19.5
403.43542	49.8
407.48428	7.4
416.48907	37.8
417.40588	313.9
418.47968	59.7
422.85507	20.1
423.94922	2.3
434.6235	47.7
436.28207	13.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HRO
PEPMASS=435.383393
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 0.0729; sirius atomic difference: 2C, 8H, -2O; buddy atomic difference: 2C, 8H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HRO
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HRO
SCANS=1775
ADDUCT=[M+H]+
EXACTMASS=434.376093406644
FORMULA=N/A
SPLASH=splash10-00or-4901000000-f049f63824f644685083
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
50.94376	1620.4
51.2881	1950.4
51.61689	1665.3
52.38825	2288.0
52.80837	1626.5
55.01845	4862.7
55.05493	18485.0
57.07062	79341.9
59.51165	1668.7
63.74611	37735.9
63.74985	3931.8
63.75109	1506.0
67.05484	12931.6
69.03401	3581.5
69.07051	71316.6
71.08614	68236.6
79.05495	8650.8
81.07047	34815.3
83.04965	2567.7
83.08599	50573.8
85.10167	42382.7
89.06017	3942.3
91.05481	3313.0
93.0702	11634.9
95.01293	2195.9
95.04946	6981.2
95.08595	45868.5
96.08936	2427.7
96.7671	5385.1
97.06516	22688.2
97.10157	39528.8
99.04451	2081.4
105.07013	16427.7
107.08571	20881.7
109.06504	12644.3
109.10142	37966.1
111.04408	2958.3
111.08099	3209.7
111.1172	25213.6
119.08571	12884.1
121.06498	2407.3
121.10131	38973.4
123.04433	7706.0
123.08048	20327.5
123.11681	24572.9
125.05981	139987.8
125.09633	4428.7
125.13284	3338.2
126.06339	3121.1
127.03898	42178.6
131.08536	1945.7
133.06496	4876.6
133.10127	17143.9
135.0802	3133.9
135.11673	25434.0
137.06018	13313.9
137.09613	33641.2
137.13243	8268.7
139.07558	8082.1
141.05457	21138.3
143.07066	2402.2
145.10173	4062.5
147.08037	2428.9
147.11674	14868.7
149.09659	9417.2
149.1326	12567.8
151.03876	3629.4
151.07523	71584.6
151.11168	28086.8
151.14746	2457.8
152.07887	2452.7
152.11493	2253.1
153.0545	2991.2
153.09105	14625.9
155.07043	14486.3
157.05002	3170.8
157.10217	2676.1
159.11694	2696.2
161.09654	2583.8
161.1326	22076.3
163.14825	9912.5
165.09096	29738.3
165.12752	35547.5
169.04936	25752.3
169.08603	47799.1
171.11717	2595.7
173.13277	3996.6
175.11121	4403.9
175.14822	18519.0
176.15158	2675.2
177.12671	2137.7
177.16431	4545.2
179.10661	74833.0
179.14229	29363.9
180.10985	3387.6
183.10172	10187.3
185.13251	1843.1
189.12834	4050.2
189.16382	10767.5
193.12247	20925.7
193.1582	16501.1
194.12614	3222.9
197.11722	33936.1
203.14355	4619.4
203.17935	3471.7
207.13762	18102.2
207.17442	9596.8
211.09653	4323.3
217.19392	2663.5
221.15396	15964.2
221.18924	3213.5
225.11266	2903.6
235.16904	9096.5
235.20584	7956.7
249.22188	3640.5
263.19986	3772.0
263.23709	8406.0
277.2146	2498.2
277.25174	3829.3
291.23273	7594.4
291.2666	3509.0
301.29221	2991.0
305.2496	2598.8
305.2847	2451.4
319.29892	3201.2
329.28314	8742.3
347.29468	64591.2
348.29703	13423.2
371.36691	11736.9
372.36987	3030.0
389.37756	52983.0
390.38107	3965.9
417.37265	75308.2
418.37772	14672.3
435.38254	12128.9
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HRP
PEPMASS=436.292877
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 0.9824; sirius atomic difference: -4C, -5H, 5N, -1O; buddy atomic difference: -4C, -5H, 5N, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HRP
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HRP
SCANS=1776
ADDUCT=[M+H]+
EXACTMASS=435.2855771972661
FORMULA=N/A
SPLASH=splash10-016r-0125911000-6c398addfe9d0f75e42c
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
112.83711	6.7
120.045	3.0
127.87801	7.2
129.14914	20.4
130.08031	27.6
131.24965	7.0
133.08876	8.1
136.05353	10.0
137.00996	5.2
138.2494	10.8
139.05679	19.2
140.1098	4.2
141.9978	7.0
143.0929	2.5
144.18375	6.6
146.0636	19.2
147.29643	45.7
148.03027	12.1
151.01703	19.5
151.98178	9.2
153.27133	7.0
154.09674	13.0
155.16443	10.6
156.02975	34.6
157.10133	83.0
158.06346	148.3
159.11508	30.8
161.10989	26.4
162.11893	17.3
163.18405	4.7
163.98924	23.0
165.21849	14.3
167.17844	13.8
168.11328	19.9
168.86946	10.2
170.1454	28.7
171.06778	4.8
171.96631	10.9
173.09865	35.6
175.0629	803.4
176.12109	134.0
177.15192	76.6
178.14655	11.0
179.12772	15.7
180.18062	37.7
181.04578	6.4
182.26355	6.0
183.22043	306.9
184.09723	26.7
185.09717	34.3
187.08003	25.1
189.1252	20.3
190.08911	11.0
191.13852	66.3
192.18185	9.4
193.27644	54.9
194.11533	30.3
195.06509	38.9
196.12302	45.7
197.09248	9.6
198.16119	24.5
199.15666	68.1
200.0506	21.6
201.12567	31.5
203.18396	10.8
204.42838	21.5
205.19542	24.5
206.08792	28.8
207.18814	42.8
208.18724	68.9
209.12509	33.0
210.15158	36.1
211.16925	346.1
212.1555	32.8
213.16592	40.1
214.05444	14.9
217.00076	4.5
218.16748	39.8
219.23947	33.3
220.14825	37.1
221.0619	10.6
221.96707	26.9
223.03888	74.5
224.11894	63.8
225.12938	17.0
226.07944	31.5
227.23093	35.6
228.25012	39.9
229.34265	65.8
230.244	41.7
231.09796	24.8
232.19067	171.1
233.17375	241.4
234.20349	69.2
235.03799	22.6
236.08168	21.2
237.22748	11.9
238.15652	88.0
239.12268	100.1
240.16159	25.7
241.11682	40.8
242.18198	52.3
243.35657	47.6
244.24646	66.1
245.24698	37.0
246.17233	32.6
247.04611	24.2
248.16556	23.9
249.2359	29.5
250.17145	18.7
251.19382	79.6
252.17667	6.5
253.1582	32.8
254.36063	42.5
255.1853	51.7
256.27475	17.3
257.19067	48.0
258.35422	27.5
259.56091	68.7
260.20569	68.0
261.23566	102.0
262.23535	100.7
263.22839	177.0
264.14365	25.2
265.52383	47.1
266.30432	39.4
267.31729	45.2
268.16513	4.4
269.08844	14.5
270.13193	47.5
271.20151	65.6
272.14951	44.6
273.11124	40.9
274.15973	69.2
275.11835	66.4
276.24191	37.0
277.10107	51.0
278.32584	50.3
279.09625	97.1
280.14395	96.0
281.1958	67.1
282.01071	13.8
283.06183	31.1
284.17038	38.4
285.44229	30.1
286.14334	86.3
287.14349	114.2
288.10916	85.9
289.10907	105.7
290.17844	73.5
291.15225	65.3
292.18192	114.7
293.1311	70.4
294.14398	67.4
295.7522	61.2
297.03098	98.0
298.13257	67.0
299.40909	56.4
300.05856	18.0
301.28104	101.7
302.15561	32.3
303.10666	71.2
304.40488	25.8
305.24524	213.5
306.1799	38.5
307.18442	162.7
308.14368	190.3
309.16565	148.3
310.28552	72.9
311.21097	19.1
312.15536	52.3
313.18335	11.4
314.25671	18.6
315.35739	19.9
316.22626	69.1
317.20917	89.4
318.20218	39.8
319.27686	57.1
320.30261	87.3
321.52948	22.1
322.28717	195.9
323.13391	154.7
324.2843	248.9
325.44135	95.9
326.14258	86.1
327.15002	24.8
328.51886	82.1
329.29031	77.8
330.23279	2.8
331.24246	33.3
332.13855	104.0
333.24091	121.8
334.24594	67.3
335.42249	89.2
336.15585	47.5
337.12198	77.3
338.10858	56.5
339.31543	84.9
340.12567	151.0
341.12402	22.9
343.5383	59.2
344.2879	48.7
345.19122	102.6
346.2067	104.8
347.29169	84.8
348.19666	102.9
349.21414	97.0
350.36472	63.8
351.13821	106.2
352.28244	104.5
353.25281	181.4
354.1192	265.0
355.32544	185.3
356.29211	160.4
357.2775	79.1
358.08615	60.5
359.47656	172.5
360.17694	49.7
361.11917	57.4
362.27023	148.2
363.02451	56.1
364.06247	98.8
365.08716	135.1
366.28027	152.6
367.28925	31.1
368.20114	28.5
369.51941	45.5
370.38876	45.9
371.25446	91.9
372.29663	98.4
373.36646	156.3
374.19916	184.4
375.11288	124.7
376.18951	152.7
377.16489	184.3
378.32135	81.5
379.47296	114.7
380.45309	144.1
381.31744	150.1
382.23581	47.8
383.28763	94.8
384.40762	87.6
385.44318	65.1
386.35022	72.1
387.508	50.7
388.51135	61.2
389.89737	428.9
391.00177	331.5
392.0311	508.5
393.13177	215.0
394.07166	236.0
395.23779	209.9
396.04016	65.6
396.81824	72.2
397.81516	165.2
399.19565	363.9
400.20895	873.6
401.19699	555.0
402.24478	119.1
403.38989	144.8
404.25659	66.4
405.51093	387.5
406.36108	416.5
407.33804	132.3
408.21133	354.5
409.30972	246.9
410.4014	96.0
411.23691	44.8
412.64233	82.9
413.67813	249.1
414.45923	335.7
415.12732	172.7
416.15738	165.7
417.37421	1317.2
418.24512	2529.5
419.1857	1359.5
420.27994	361.2
421.01572	274.1
421.90082	315.3
423.03458	183.0
424.44125	379.7
425.97659	470.0
426.95242	2431.1
427.68256	726.6
428.44125	509.8
429.5766	379.0
430.53052	120.9
431.24963	44.3
433.95856	28.0
435.52957	78.3
436.56384	49.5
437.35477	81.0
441.39438	64.1
444.19958	20.2
446.56479	30.9
448.23184	6.4
449.2692	34.4
451.32492	36.6
452.44141	119.7
453.21008	28.2
454.21396	23.9
455.06372	9.4
456.35727	6.9
457.37799	53.6
458.38474	87.7
460.3407	75.2
462.42294	44.1
464.34485	22.4
465.15891	56.6
466.41669	20.0
467.43619	18.6
468.681	17.4
469.43115	15.2
470.25882	36.7
472.39389	136.8
473.40042	36.4
474.40961	14.2
475.50342	33.7
476.20392	40.4
477.70886	24.4
480.15372	13.5
481.06598	18.8
482.20404	2.7
483.26779	27.4
484.90353	49.3
486.32413	20.7
487.44681	15.2
488.3732	39.6
489.15536	34.9
490.31525	10.5
491.30746	17.8
492.57419	101.8
493.86969	10.5
495.47144	31.3
496.36169	36.8
497.28357	29.8
498.2352	24.0
499.27783	10.3
500.51578	32.1
501.20728	14.1
502.19812	11.5
503.58279	37.9
504.3978	11.5
505.09937	35.9
506.49634	33.9
507.34851	16.4
508.29233	46.5
509.29425	6.4
510.37936	9.5
511.42841	19.9
512.35815	15.1
513.90466	12.2
514.55688	12.9
515.30811	56.4
516.52106	18.1
517.349	19.1
518.3761	2.7
519.37549	15.0
525.3634	17.5
526.33087	87.8
527.67023	40.4
528.34729	23.5
529.3183	4.9
530.05609	54.1
531.43469	14.4
532.69513	33.8
533.44342	19.4
534.06952	8.6
535.21594	44.6
536.28308	4.9
537.23254	51.9
538.34955	78.7
539.34113	33.2
540.27875	7.8
541.35925	10.7
542.19348	3.8
543.08398	34.2
544.44318	75.5
545.39508	89.3
546.6308	21.2
547.37463	28.6
548.39722	489.2
549.36389	173.4
550.49261	24.3
551.38702	4.7
552.35706	73.4
554.42529	8.9
555.43665	16.2
557.70667	31.5
559.50879	4.2
561.44843	43.7
563.36139	20.8
565.37701	54.3
566.2782	4.2
567.66907	22.6
569.27032	6.8
570.21991	35.3
571.33984	12.7
572.13324	8.7
573.39246	16.3
575.47833	5.2
576.3067	10.8
577.33649	10.7
578.29773	21.1
579.4502	22.7
580.20447	16.3
581.73181	59.6
582.4776	38.8
583.31567	228.2
584.24139	122.2
585.44507	28.4
586.47668	11.5
588.45599	49.8
589.43823	36.6
590.28296	23.6
595.45972	27.2
596.41724	36.7
597.67395	13.1
598.4436	5.6
600.19135	9.6
601.82935	32.7
602.52399	18.1
603.41608	5.6
604.40924	14.8
605.02875	31.5
606.20001	7.9
607.60773	20.1
608.29187	9.8
609.80383	22.1
610.43451	33.7
612.1275	13.8
613.33905	15.0
614.38989	55.6
615.43237	7.6
617.35815	5.2
622.04187	39.0
623.53223	37.7
624.60193	50.1
625.46698	3.1
626.30609	54.1
627.53839	12.3
628.2937	28.5
629.55176	72.5
630.32495	17.2
631.54694	41.5
632.42902	125.5
633.47583	8.5
634.53113	4.9
635.45752	11.4
637.21497	17.1
638.43195	19.9
639.42706	156.1
640.41907	73.1
641.44324	64.0
643.47595	25.5
644.70935	8.5
645.51007	18.4
647.37537	25.8
648.4635	15.4
649.5437	11.6
652.46619	20.5
653.31274	14.2
654.48145	7.5
655.51294	4.0
656.59369	21.7
661.49432	703.9
662.52991	249.6
663.33447	42.8
666.50702	18.8
667.47833	25.5
668.56323	15.1
669.80035	8.2
670.45166	10.0
671.68475	15.1
672.57788	18.4
674.65448	17.6
678.51196	8.3
680.03815	7.0
680.89099	17.9
682.35907	5.8
685.19751	15.3
686.5401	4.5
687.48712	23.4
688.33478	19.4
689.55676	37.4
690.4762	11.0
694.3161	6.3
695.45654	36.3
696.5025	47.8
697.50513	30.7
698.78589	8.7
700.48822	49.1
702.51971	6.0
703.45557	4.1
705.46143	9.5
706.32404	4.8
707.66431	20.5
708.37036	30.2
712.61005	27.5
713.2915	12.0
714.45514	3.8
715.49756	4.0
716.60016	12.4
721.54224	2.9
723.40778	32.5
724.19427	9.4
725.37195	64.0
726.53363	21.1
727.81616	19.2
730.72992	9.3
732.52246	4.7
733.44543	7.7
738.15161	14.2
741.62561	8.4
742.98486	15.7
744.54822	42.3
759.28711	9.5
760.32123	25.5
763.59332	12.9
771.60736	25.8
773.51819	8.0
774.67383	97.8
775.84875	21.2
776.72668	15.6
786.52466	8.0
788.12299	13.5
796.30505	28.5
796.9798	14.3
798.39453	25.4
799.43976	12.7
804.13391	4.7
827.16205	3.1
832.60577	71.3
833.59406	9.7
838.38452	20.1
847.5592	16.3
848.22125	9.9
851.39203	7.1
860.8631	16.4
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HRQ
PEPMASS=436.673279
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 1.3628) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HRQ
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HRQ
SCANS=1777
ADDUCT=[M+H]+
EXACTMASS=435.665978808594
FORMULA=N/A
SPLASH=splash10-004i-0012921000-c53805c8c2db22ed6fd4
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
112.32905	5.2
123.03642	14.6
124.41724	23.4
125.29121	5.6
126.61382	102.9
127.31533	239.2
128.36775	99.5
129.30083	294.1
130.32039	150.6
131.2189	61.4
132.80945	23.9
133.65654	47.2
134.3757	18.1
135.29039	35.9
136.28279	131.9
137.35599	37.6
138.31053	98.7
139.30022	129.0
140.43141	192.7
141.33044	310.0
142.36624	121.7
143.34137	175.4
144.23244	35.3
145.71487	51.1
146.50826	109.5
147.34943	166.4
148.58011	88.3
149.6682	45.3
150.47208	42.1
151.2438	63.3
152.30658	41.6
153.17238	175.1
154.1843	271.2
155.33411	421.8
156.23288	111.3
157.39281	205.0
158.34425	213.6
159.30284	190.5
160.27298	136.5
161.4158	55.7
162.41185	86.1
164.07858	217.9
165.23094	256.8
166.2646	211.3
167.25049	291.0
168.29979	90.0
169.36505	149.6
170.38263	303.3
171.35414	582.5
172.51477	155.6
173.38263	186.7
174.43402	114.9
175.31891	532.2
176.25986	167.5
177.3942	150.9
178.4483	98.3
179.32765	76.4
180.13902	372.6
181.5668	507.1
182.2623	2373.7
183.34525	278.1
184.30518	227.1
185.52313	169.8
186.59079	233.5
187.33377	613.9
188.49278	161.9
189.40634	186.1
190.41942	548.5
191.33066	191.7
192.28741	110.7
193.22183	72.2
194.06387	146.4
195.21249	344.3
196.30247	157.3
197.30289	152.5
198.49789	454.1
199.34805	728.5
200.30692	286.6
201.26558	325.5
202.29868	172.8
203.31357	131.9
204.41054	175.3
205.35298	129.6
206.29956	162.8
207.30028	261.2
208.30704	442.3
209.57309	362.9
210.36816	120.1
211.35252	335.4
212.36053	229.8
213.55067	177.2
214.28436	345.1
215.24878	633.4
216.68716	429.1
217.35144	2604.0
218.35062	600.0
219.34129	249.1
220.60475	375.0
221.53867	396.8
222.67342	252.5
223.61377	307.1
224.39743	170.7
225.43158	265.0
226.32802	620.1
227.41498	333.9
228.25842	375.9
229.51962	294.4
230.48642	349.1
231.46179	327.3
232.39923	1785.0
233.43213	1010.1
234.35497	261.6
235.5228	305.0
236.48575	431.5
237.59483	432.1
238.37671	415.9
239.41223	277.0
240.49158	422.6
241.38275	166.1
242.48798	303.7
243.3602	418.4
244.34097	365.1
245.3533	1382.4
246.30365	1658.3
247.42722	362.3
248.31546	153.3
249.30844	272.9
250.31918	320.4
251.31161	454.8
252.67673	301.3
253.50558	290.7
254.1442	298.8
255.32553	413.7
256.29266	447.5
257.29645	386.3
258.31531	342.2
259.42636	426.2
260.64917	398.4
261.42261	817.5
262.47772	752.1
263.30621	4518.1
264.42767	1221.9
265.45532	598.5
266.40256	293.1
267.48697	367.4
268.38162	309.7
269.40222	330.2
270.45514	249.9
271.49088	386.7
272.45602	376.9
273.43582	844.8
274.76639	662.8
275.72491	360.0
276.56906	492.7
277.43195	494.5
278.38025	472.0
279.34302	426.0
280.27609	609.1
281.32181	669.9
282.38071	1198.4
283.40808	385.7
284.39154	581.4
285.2804	525.1
286.49493	756.1
287.50497	640.5
288.52399	545.0
289.41586	1413.7
290.37485	877.7
291.57913	698.1
292.37164	429.4
293.24875	462.8
294.14801	293.3
294.80161	465.5
295.68787	643.7
296.72534	449.8
297.59103	437.0
298.52441	700.4
299.41632	587.1
300.27612	647.6
301.18591	542.4
302.23627	605.7
303.36642	3558.0
304.41907	730.0
305.73425	770.3
306.67569	806.7
307.42072	667.9
308.36264	1054.7
309.39243	766.0
310.40826	633.5
311.34702	1206.7
312.51151	724.5
313.5849	882.7
314.6756	899.4
315.61639	569.3
316.59039	720.7
317.59158	814.0
318.59628	884.1
319.58078	826.0
320.48651	521.8
321.18253	647.3
322.20264	974.2
323.33066	703.9
324.26953	652.5
325.1553	1153.1
326.26727	1198.7
327.3201	571.6
328.27521	680.0
329.28564	934.9
330.18539	1008.2
330.93094	377.1
331.57736	810.1
332.52072	1132.5
333.52225	922.1
334.46658	637.3
335.28958	777.9
336.16293	816.3
336.82339	155.4
337.42603	1101.5
338.29803	673.2
339.27377	1211.7
340.3905	773.8
341.38354	778.2
342.2485	1122.7
343.33508	1543.9
344.36407	952.2
345.3374	1356.4
346.29425	1558.3
347.29141	1179.6
348.05283	492.0
348.7518	821.8
349.50867	794.2
350.17459	1191.0
351.19073	1372.2
352.15561	1103.9
352.78848	297.6
353.45032	1376.3
354.2998	2012.5
354.90704	766.4
355.56192	1803.3
356.48773	1696.1
357.65604	1477.6
358.58536	1896.8
359.38129	1065.7
360.20648	1656.1
361.31909	1602.6
362.40964	1901.1
363.40543	1314.8
364.43942	2303.7
365.50696	1987.8
366.57181	1242.4
367.55823	1586.2
368.54398	897.7
369.5755	1340.6
370.48953	1084.7
371.34113	2043.9
372.37024	1706.8
373.39374	1871.9
374.47809	1462.5
375.479	2275.3
376.49802	1861.6
377.62622	1908.3
378.55078	1665.4
379.36853	2382.7
380.50198	1992.6
381.31659	1029.3
382.21051	2878.6
383.35199	1694.7
384.33734	1879.7
385.2334	1177.9
386.15237	2759.8
387.23849	4131.2
388.07294	2456.1
388.81747	1354.1
389.56436	2006.2
390.49237	2082.4
391.26147	2582.9
392.17615	3736.2
393.26877	2470.3
393.91324	434.6
394.58353	2783.8
395.73538	5555.6
396.72559	3876.0
397.65298	2081.3
398.4523	1487.7
399.36194	2901.4
400.31116	4022.0
401.16037	3081.2
401.95023	2188.0
402.8291	3704.6
403.89993	3436.9
404.81201	6614.8
405.48352	3114.7
406.45862	4144.8
407.45798	5076.7
408.40515	3189.8
409.28101	4272.0
410.34152	6013.9
411.46338	4841.4
412.35187	3444.4
413.50308	8104.6
414.36551	13195.4
415.02451	7260.2
416.01239	4910.9
417.07178	6397.4
417.73578	5173.7
418.58405	13026.2
419.51346	7852.5
420.591	8710.2
421.39951	4625.4
422.0119	4917.8
422.80518	10875.6
423.59793	7609.4
424.27081	12521.8
425.13132	20091.9
426.1778	22266.3
427.15875	43710.8
428.00058	33078.4
429.04373	9799.6
430.05933	5493.4
431.1041	414.5
431.83133	53.3
432.52472	56.7
433.42004	63.3
435.11423	193.6
436.086	237.7
437.21631	239.2
438.08109	100.0
438.83212	459.9
439.67401	674.1
440.61124	1116.9
441.37756	1233.5
442.22357	2410.5
443.27603	1635.9
444.07022	1510.5
444.7334	1670.3
445.50183	3054.3
446.5466	2665.2
447.56918	2840.8
448.46686	2804.7
449.43945	2226.3
450.12793	703.5
450.74146	2810.5
451.92328	3269.5
452.87912	3515.5
453.74994	1677.5
454.66187	2553.8
455.48483	2139.5
456.44196	4955.8
457.59207	3417.2
458.65698	2628.7
459.64847	3115.3
460.72629	3283.6
461.9498	3971.3
463.24817	8778.1
464.2991	4916.4
465.2294	2037.2
465.98834	2353.7
466.70444	1684.0
467.53802	2434.6
468.49503	2308.3
469.4563	2951.7
470.36584	2300.2
471.31177	2864.2
472.06415	1763.7
472.7652	2875.8
473.70721	3351.4
474.70767	3210.3
475.70593	2308.4
476.64612	3281.6
477.65585	2539.9
478.54807	2788.3
479.55746	2809.6
480.53781	2531.6
481.57889	3915.9
482.47449	1760.2
483.22903	2606.2
484.0206	2301.0
484.98483	3536.4
485.80731	1526.3
486.59503	2709.4
487.3949	2169.8
488.2482	2434.5
489.15543	2421.0
490.078	3293.9
491.00986	1993.3
491.82883	1513.4
492.57339	1509.8
493.49258	1895.6
494.31143	1687.7
495.22498	2035.3
496.12537	2386.0
496.98779	2088.7
498.12161	2103.4
499.21802	2526.0
500.28247	2585.3
501.21252	2119.3
502.21863	2348.9
503.16049	2301.0
504.30167	3081.1
505.2316	2350.0
506.19446	2015.8
507.09268	2232.2
508.15662	1676.0
509.1358	2349.4
510.14285	2226.9
511.08752	1463.5
512.1535	2235.0
513.31238	1790.5
514.23932	1879.1
515.19299	1741.2
516.32056	3007.8
517.3432	1815.2
518.39899	2641.5
519.31348	2161.7
520.18048	1679.5
521.19598	2141.0
522.32892	1871.3
523.58105	1547.0
524.70544	2086.9
525.83057	1773.5
526.76874	1888.0
527.79156	1853.5
528.75708	979.6
529.6991	1225.4
530.71143	1043.0
531.76892	1647.0
532.72528	1995.6
533.77264	1642.1
534.7182	870.4
535.71765	1017.9
536.70197	956.9
537.65009	1178.2
538.70508	1575.4
539.6911	1217.4
540.73907	1010.4
541.59546	926.6
542.5509	1466.7
543.60815	849.8
544.73267	911.1
545.70459	1281.3
546.60602	489.2
547.49609	1853.8
548.62469	877.4
549.56726	784.0
550.6145	950.4
551.82788	1489.7
552.55573	953.7
553.32819	1198.0
554.27686	1130.8
555.13489	1768.0
556.31091	878.0
557.34601	957.0
558.36823	954.3
559.53357	1221.1
560.67786	1012.8
561.73779	630.9
562.61346	791.7
563.57074	594.8
564.67535	1217.6
565.68896	1009.4
566.90472	807.3
567.78198	395.2
568.59412	760.7
569.55359	808.4
570.32837	1738.4
571.3277	966.7
572.20312	899.7
573.37823	1374.4
574.25677	827.7
575.22614	574.9
576.22058	598.9
577.34399	1018.4
578.47705	773.0
579.67981	552.6
580.59973	801.4
581.72119	1024.4
582.82196	932.2
583.76282	404.0
584.74847	640.8
585.41254	372.5
586.20386	556.0
587.37085	606.9
588.55414	810.6
589.65784	821.1
590.59778	646.0
591.68518	766.4
592.6806	508.7
593.62598	384.8
594.52148	805.6
595.52631	546.3
596.72266	858.4
597.72131	710.7
598.69843	785.1
599.72052	336.9
600.65668	424.0
601.60016	569.5
602.73621	615.9
603.75012	349.4
604.56934	780.9
605.71832	524.7
606.60376	498.1
607.52557	429.4
608.59943	379.4
609.60657	1197.5
610.37878	14422.3
611.37695	2762.8
612.39001	1059.3
613.55823	480.9
614.43848	603.5
615.43677	360.9
616.55713	875.0
617.4812	350.4
618.44287	277.4
619.68549	292.6
620.45142	183.2
621.32349	269.5
622.19104	313.6
623.25983	664.8
624.23804	317.2
625.21576	243.5
626.24536	359.7
627.40302	7057.5
628.43909	2677.8
629.44653	518.4
630.55963	494.6
631.44904	1904.2
632.61859	423.8
633.89764	324.5
634.87653	103.8
635.57037	253.8
636.55664	264.0
637.69635	358.1
638.58514	223.7
639.38116	273.6
641.11548	965.5
641.72729	64.5
642.38892	457.1
643.32172	234.6
644.47009	268.5
645.59424	318.9
646.53278	469.3
647.48157	353.2
648.45068	156.0
649.27557	229.8
650.64984	201.2
651.54767	153.9
652.56879	332.2
653.51288	192.5
654.48322	547.3
655.54657	318.4
656.57233	195.3
657.59021	194.8
658.51404	140.2
659.46832	141.8
660.51099	177.3
661.58203	130.2
662.68829	162.7
663.58771	197.5
664.71387	178.3
665.59033	112.1
666.67896	213.6
667.65485	222.3
668.70453	244.8
669.4657	187.7
670.60748	238.2
671.55267	281.1
672.5473	192.1
673.64783	261.4
674.63177	162.5
675.62189	244.5
676.5282	266.0
677.50385	173.7
678.52228	278.4
679.57355	204.2
680.42957	283.7
681.41058	83.8
682.39606	143.8
683.47778	308.7
684.55536	126.0
685.57867	231.2
686.59973	161.5
687.84747	87.0
688.63843	217.3
689.71765	98.6
690.39142	128.4
691.07336	99.0
691.95062	85.4
692.76337	60.7
693.68188	100.3
694.63666	181.7
695.53198	143.7
696.64771	255.0
697.49329	179.3
698.42535	318.9
699.53265	278.5
700.55951	126.2
701.59216	211.2
702.67017	100.1
703.82452	129.8
704.57361	113.9
705.4859	86.4
706.57025	268.8
707.5282	220.7
708.49731	137.2
709.43469	95.8
710.60645	134.6
711.61475	109.0
712.61255	149.8
713.68274	139.4
714.58423	123.9
715.55591	219.1
716.51917	122.2
717.59882	135.9
718.54779	129.8
719.57318	91.9
720.51434	81.6
721.61646	66.8
723.05865	192.4
723.80994	240.1
724.55011	161.6
725.4809	847.6
726.47455	507.9
727.50757	198.4
728.63068	185.9
729.67578	62.4
730.60077	51.4
731.53082	110.3
732.48358	198.6
733.46753	736.5
734.44885	471.9
735.55505	168.6
736.59735	78.5
737.55286	142.4
738.58801	125.4
739.57349	85.2
740.52179	106.7
741.53363	296.6
742.40991	238.2
743.5127	489.6
744.52863	551.8
745.4939	114.9
746.72614	113.7
747.72394	78.6
748.51947	70.9
749.41498	37.1
750.61884	38.1
751.48676	83.1
752.39862	92.5
753.03802	12.2
753.65869	40.2
754.61078	45.9
755.56274	79.2
756.6474	237.5
757.66791	118.6
758.56012	292.5
759.57385	240.7
760.4859	58.4
761.57538	78.4
762.6908	21.3
763.61401	12.8
764.78632	56.8
765.65308	17.1
767.23022	202.1
768.02704	37.2
768.65192	111.6
769.61725	69.9
770.59222	52.6
771.4566	50.6
772.539	190.2
773.87671	206.6
774.54236	1486.7
775.53723	642.7
776.52606	130.3
777.82117	53.5
779.08667	37.7
779.7666	5.7
780.77252	25.5
781.64655	33.7
782.51544	34.4
783.63513	63.5
784.56366	265.6
785.60596	105.1
786.83167	64.2
787.63367	90.2
788.82208	18.0
789.78912	32.6
790.76044	50.5
791.75366	3.2
792.81934	26.0
793.72363	13.5
794.76337	27.3
795.86945	33.0
796.77057	30.9
797.64099	12.2
798.73492	37.9
799.55939	42.0
800.61578	61.2
801.70898	58.7
802.79962	23.8
803.71899	41.1
804.4826	24.0
805.70679	95.2
806.7392	9.7
807.6463	37.6
809.68628	52.2
811.27319	22.3
812.03711	16.7
812.6767	52.3
813.90619	18.3
815.98431	19.7
816.66016	43.4
817.7373	37.3
818.63824	13.8
819.71808	10.7
820.81207	23.1
821.7005	4.5
822.59332	57.1
823.67096	15.8
825.64301	49.0
826.78314	58.9
827.56213	14.2
828.50195	12.6
829.84045	7.1
830.73694	32.7
831.73138	72.3
832.60437	21.6
833.86987	25.2
834.71399	45.9
835.52771	16.0
838.73639	11.2
841.67206	24.4
842.64447	16.6
844.86493	15.8
845.92004	14.7
846.68268	18.4
847.64282	57.1
848.69727	79.5
849.74634	28.1
850.75897	31.1
851.60907	40.4
853.06342	26.6
853.94885	16.9
854.79755	38.3
855.5329	8.4
856.6684	36.5
858.73328	5.2
859.78839	28.6
862.71045	32.5
863.70142	13.1
866.11865	37.6
866.74481	46.2
868.41473	21.9
869.74652	27.4
872.71228	15.1
873.90283	33.2
875.06256	20.8
875.82471	14.3
877.43262	39.5
878.75018	17.0
879.88702	19.0
880.76135	34.5
882.8255	14.8
884.67749	25.7
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HRR
PEPMASS=437.211548
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=15.97
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 1.901; buddy atomic difference: 4C, -14H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HRR
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HRR
SCANS=1778
ADDUCT=[M+H]+
EXACTMASS=436.204247851563
FORMULA=N/A
SPLASH=splash10-052r-3736900000-d28cd6171c3a3c31a2c8
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
51.29367	8.0
55.05163	16.0
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58.07045	85.0
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67.05136	8.0
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69.82299	4.0
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69.8317	6.0
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79.02365	4.0
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81.06348	5.0
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85.04151	6.0
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102.14522	9.0
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103.01823	24.0
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103.02528	68.0
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HRS
PEPMASS=437.293488
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 1.983; sirius atomic difference: -1C, -2H, 1O); spectral match to CCMSLIB00012871065, DEOXYCHOLIC ACID [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HRS
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HRS
SCANS=1779
ADDUCT=[M+H]+
EXACTMASS=436.286187548828
FORMULA=N/A
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MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Bruker
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HRT
PEPMASS=437.287006
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 1.9765; sirius atomic difference: -5C, -6H, 6N, -1O; buddy atomic difference: -5C, -6H, 6N, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HRT
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HRT
SCANS=1780
ADDUCT=[M+H]+
EXACTMASS=436.27970555
FORMULA=N/A
SPLASH=splash10-000i-2112900000-877cce8299d76f13d36f
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
95.08564	26.0
98.98499	363.0
99.08041	25.0
133.08527	55.0
135.08482	24.0
137.13002	34.0
145.09872	21.0
146.12379	28.0
147.11873	20.0
179.12225	29.0
182.11894	37.0
199.17111	41.0
221.14545	41.0
237.13489	27.0
269.24915	57.0
285.27628	25.0
286.70776	26.0
293.24646	16.0
317.23779	21.0
317.27051	24.0
319.29291	34.0
321.27905	25.0
329.29022	21.0
347.29166	26.0
375.29706	36.0
377.26569	117.0
378.26559	21.0
419.31442	17.0
420.34555	21.0
435.09399	17.0
435.20395	19.0
435.27347	23.0
435.30823	98.0
435.36368	40.0
436.27048	19.0
436.36319	32.0
437.20813	61.0
437.28879	554.0
438.2868	151.0
438.49612	98.0
439.28903	22.0
440.29871	23.0
440.36426	25.0
440.51068	22.0
441.2706	32.0
441.32666	76.0
442.30911	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HRU
PEPMASS=437.294846
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=40.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 1.9843; sirius atomic difference: -2C, -2H, 2N; buddy atomic difference: 5C, -6H, 2N) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HRU
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HRU
SCANS=1781
ADDUCT=[M+H]+
EXACTMASS=436.287545581055
FORMULA=N/A
SPLASH=splash10-052f-0539400000-32ab4766fffdb66ec8ca
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
100.07097	35.4
100.11104	5.0
100.27222	9.2
100.3064	12.4
100.45621	6.0
100.481	9.7
100.78467	10.0
100.95244	55.1
100.97507	33.1
101.05034	6.0
101.09631	7.1
101.2161	46.2
101.27541	8.2
101.69215	6.1
101.98782	7.0
102.06325	16.0
102.10387	6.0
102.13583	5.2
102.47572	43.0
102.67942	8.3
102.77831	7.0
103.02882	37.0
103.05563	65.0
103.08665	17.0
103.20394	7.2
103.54975	6.4
103.60405	12.0
103.65964	10.0
103.71521	10.9
103.86445	5.0
103.9113	11.0
104.09877	7.1
104.19843	20.4
104.47415	8.2
104.50946	9.0
104.66808	10.0
104.7834	16.3
104.8886	6.4
104.93442	8.3
105.03131	7.4
105.07934	61.1
105.12902	6.8
105.19731	7.2
105.24484	8.0
105.35098	12.2
105.37454	5.0
105.45712	6.1
105.48071	12.1
105.61941	5.5
105.66979	12.2
105.76696	10.1
105.92368	12.0
105.96507	9.1
106.05995	40.3
106.11296	11.0
106.23709	9.3
106.32095	9.4
106.51282	8.4
106.68775	5.0
106.78271	7.0
106.81833	13.2
106.85892	5.2
106.91335	12.0
106.97143	6.1
107.05185	156.0
107.08846	12.4
107.1154	20.3
107.16297	6.0
107.22245	7.0
107.25101	11.2
107.31213	18.4
107.83026	9.1
107.98027	20.3
108.02312	30.6
108.0491	30.4
108.09874	8.1
108.4034	5.2
108.45129	10.1
108.68475	10.2
108.96663	6.2
109.02611	55.0
109.06514	254.4
109.12241	9.1
109.16443	14.0
109.22837	95.6
109.25408	7.2
109.29655	10.2
109.33845	5.1
109.3885	9.3
109.44692	6.0
109.47439	8.3
109.62647	8.2
109.66318	6.1
109.77636	11.6
110.02386	42.1
110.0666	8.0
110.09705	10.0
110.17646	6.1
110.20343	9.7
110.29932	5.3
110.33222	14.0
110.56741	8.0
110.67616	8.1
110.7487	16.0
110.79664	6.0
111.03908	9.0
111.07876	66.1
111.22076	16.0
111.47535	6.0
111.60883	6.0
111.8153	7.1
111.9743	10.2
112.01247	35.9
112.07726	38.1
112.40528	11.0
112.46619	11.1
112.53322	6.1
112.57637	6.2
112.86274	6.1
112.99195	48.5
113.02096	27.2
113.08485	52.6
113.13123	28.0
113.28404	14.0
113.35131	8.1
113.57773	10.0
113.60222	6.0
113.63913	6.2
113.74922	10.0
113.83662	12.0
114.06149	67.1
114.35046	6.1
114.74259	6.1
114.92417	15.2
114.94713	25.0
115.03815	27.2
115.07976	27.0
115.10085	32.3
115.17442	13.8
115.44039	6.0
115.45891	6.0
115.51541	14.1
115.68124	5.0
115.73074	13.3
115.76778	21.0
115.97183	6.0
115.9981	7.6
116.07124	101.1
116.1031	16.1
116.19466	10.0
116.53549	28.0
116.91682	28.9
117.0327	28.1
117.06944	24.0
117.13398	10.6
117.23586	5.3
117.27745	6.8
117.30361	11.6
117.38562	10.3
117.41779	9.0
117.53517	14.5
117.88492	6.1
118.03567	34.1
118.15993	6.1
118.19096	7.1
118.26491	10.6
118.3159	6.0
118.77858	15.4
119.05188	127.1
119.08475	63.2
119.17334	9.2
119.21545	11.9
119.27423	10.3
119.39941	6.0
119.54324	8.6
119.63807	5.0
119.68835	10.0
120.01659	18.2
120.07439	47.8
120.1161	15.2
120.16822	8.7
120.47017	6.0
120.60213	17.7
120.65187	10.0
120.87914	9.0
121.03051	606.1
121.10483	40.0
121.18257	21.0
121.21564	25.0
121.29637	5.0
121.3472	6.1
121.46273	18.2
121.52488	12.5
122.00603	11.1
122.03915	109.0
122.05786	103.7
122.12033	18.3
122.1534	13.2
122.17863	18.2
122.26662	13.5
122.45702	5.1
122.47923	5.4
122.6096	5.0
122.79415	7.1
122.99156	9.0
123.04851	84.0
123.08386	111.4
123.12398	25.3
123.17638	9.2
123.25291	17.1
123.37412	6.0
123.40467	12.7
123.50816	8.1
123.77645	13.1
123.83398	8.1
124.00969	73.5
124.07836	53.4
124.15383	10.0
124.30754	5.1
124.37756	7.2
124.40359	20.0
124.47089	9.8
124.63415	6.0
124.83327	9.1
124.91618	42.8
124.96829	8.0
125.05217	52.3
125.08955	113.1
125.13512	9.0
125.18654	7.5
125.24509	8.1
125.29767	7.3
125.38937	6.0
125.45665	10.0
125.48849	10.3
125.521	7.1
125.5657	10.1
125.6226	12.4
125.67874	8.6
126.02202	31.0
126.05933	54.2
126.15274	9.3
126.35374	10.1
126.56585	9.2
126.61108	9.0
126.94098	9.1
127.32856	5.2
127.4133	8.4
127.64684	9.1
128.18024	11.0
128.2583	6.0
128.60986	17.0
128.69456	12.2
128.80539	8.1
128.84125	13.8
128.89658	8.0
129.04875	76.5
129.10237	398.7
129.17763	24.0
129.21443	9.3
129.24911	20.2
129.34058	18.0
129.59552	7.2
129.63475	7.0
129.74583	21.1
129.83025	13.6
129.88997	20.0
129.92001	8.1
129.96204	10.2
130.02559	8.2
130.08646	191.8
130.21098	14.2
130.38785	6.2
130.42984	13.4
130.45364	9.0
130.47989	7.0
130.59691	7.1
130.71623	10.0
131.04356	55.8
131.07681	29.2
131.15797	11.2
131.19717	5.3
131.2422	17.2
131.53853	11.0
131.61833	9.0
131.73895	11.0
131.87244	11.8
132.01294	17.0
132.04861	38.7
132.08821	44.7
132.13173	11.1
132.15746	9.4
132.18501	21.0
132.25768	9.0
132.31664	19.0
132.35014	10.2
132.40318	11.2
132.64777	9.1
132.83977	23.4
133.02821	258.1
133.10468	18.0
133.13782	7.1
133.27687	12.4
133.35303	6.1
133.69853	12.4
133.9101	7.2
134.03587	1727.9
134.11047	85.1
134.14079	54.0
134.16743	28.4
134.20126	20.0
134.26065	11.1
134.29372	8.0
134.32024	17.1
134.35364	17.2
134.40891	20.7
134.45593	12.6
134.48685	6.1
134.53935	18.6
134.59476	6.0
134.66678	9.1
134.69154	8.4
134.74013	7.1
134.78439	5.1
134.87749	7.6
134.92023	6.0
135.04472	3360.3
135.17627	62.3
135.22983	39.8
135.32277	30.7
135.37898	19.1
135.40729	22.8
135.45471	25.4
135.47322	30.6
135.56969	15.8
135.6084	15.0
135.63742	23.5
135.71547	10.1
135.78067	10.2
135.82919	26.2
135.86943	5.1
135.98924	46.1
136.04938	476.2
136.11852	49.1
136.15417	27.6
136.22682	23.5
136.27885	21.0
136.35031	27.8
136.39897	10.1
136.42006	7.0
136.46732	11.7
136.4994	9.2
136.54927	45.6
136.57552	9.6
136.62723	21.0
136.7083	20.0
136.80853	15.1
136.88223	6.1
136.91959	10.4
137.02138	220.8
137.06035	79.8
137.09712	97.1
137.14781	16.4
137.17351	10.1
137.23547	6.8
137.34048	15.2
137.44762	18.0
137.51285	29.6
137.67743	8.1
137.78465	13.0
137.81155	5.0
137.93977	5.0
138.02591	78.1
138.05437	18.1
138.09036	50.1
138.17528	67.3
138.21017	14.4
138.23	10.0
138.28404	11.0
138.3212	12.1
138.40768	17.8
138.60849	7.0
138.67758	6.3
138.94687	11.0
139.00783	12.0
139.12	90.5
139.17824	14.2
139.20361	12.7
139.26787	10.0
139.31319	10.1
139.38737	13.0
139.5027	12.0
139.65422	8.2
139.69275	14.0
139.80821	16.0
139.86212	7.2
139.91011	7.0
139.99962	30.8
140.20169	21.9
140.24329	7.1
140.34421	10.6
140.38089	25.2
140.48825	10.2
140.51382	7.4
140.61771	9.0
141.00241	58.1
141.06259	41.1
141.12743	35.1
141.16765	10.6
141.20393	9.1
141.50034	14.3
141.6152	5.0
141.81306	12.4
141.96373	10.0
142.02454	9.0
142.05328	17.8
142.12039	23.1
142.16833	11.3
142.52109	7.0
142.73744	9.0
143.03317	38.3
143.06683	21.1
143.11845	68.3
143.15587	25.0
143.19078	13.1
143.21815	11.1
143.34894	12.1
143.49548	9.8
143.61064	9.1
143.77777	9.8
143.85837	5.0
143.98242	9.0
144.05815	20.2
144.08592	12.2
144.14021	5.2
144.21689	6.0
144.25134	15.2
144.49298	7.0
144.65184	11.0
144.72095	10.1
144.75961	7.6
144.96988	12.0
145.06331	37.6
145.09952	8.3
145.15656	8.0
145.38351	13.6
145.53183	5.0
145.57918	6.0
145.6069	11.0
145.65158	7.2
145.85214	19.3
145.95392	6.2
146.05652	40.3
146.10287	34.6
146.21068	13.3
146.31557	8.2
146.592	8.1
146.75195	9.1
147.05234	17.2
147.08044	8.0
147.13596	5.0
147.41528	6.0
147.49155	10.1
147.56133	7.0
147.71484	10.2
147.75534	6.4
147.86839	14.1
147.99431	10.1
148.05414	148.1
148.11887	28.0
148.63811	14.1
148.6739	6.3
148.70793	8.2
148.76425	6.2
148.79207	7.1
148.88319	6.1
148.99538	5.0
149.05911	469.7
149.17079	29.0
149.22153	21.2
149.31461	9.5
149.41504	6.0
149.45151	9.1
149.86967	8.8
149.89371	22.1
149.93651	22.1
150.02698	40.3
150.0645	205.5
150.14455	15.6
150.17638	16.3
150.19688	10.0
150.30251	13.1
150.33069	15.3
150.40828	16.1
150.4447	11.8
150.61438	15.3
150.66896	10.1
150.71783	21.2
150.77481	6.1
150.82527	15.3
150.89117	11.9
150.91583	10.2
150.95822	8.0
151.0027	17.6
151.04742	82.8
151.11934	59.4
151.19931	6.1
151.27603	7.1
151.32547	21.2
151.39447	6.4
151.42917	9.7
151.48758	7.2
151.53107	11.1
151.56125	13.2
151.65062	5.0
151.69318	9.0
151.72833	6.2
151.80618	9.2
151.84888	6.0
151.89758	15.3
151.91817	6.3
152.00465	17.0
152.05118	57.6
152.11729	21.3
152.13925	13.1
152.27391	19.0
152.35905	10.1
152.46654	5.2
152.51535	16.4
152.62148	10.0
152.69623	7.1
152.72319	10.6
153.00587	50.2
153.12828	52.2
153.20375	9.1
153.73062	16.1
153.85175	10.0
153.94438	11.1
154.01534	16.0
154.08806	20.1
154.33711	7.2
154.36516	10.2
154.40804	13.0
154.49294	8.1
154.97249	8.0
155.10638	23.2
155.15828	12.3
155.2697	9.6
155.33028	10.0
155.54515	5.0
155.7948	20.6
155.82214	12.8
155.87766	16.3
155.93945	14.1
155.97533	10.1
156.09761	28.4
156.1691	5.0
156.6144	11.2
156.82155	6.3
156.86627	7.1
157.03918	12.4
157.09006	23.0
157.12212	76.7
157.19017	7.1
157.23383	10.1
157.28384	12.0
157.33427	6.0
157.56049	5.5
157.74527	17.1
157.81047	6.0
157.92557	11.1
158.02461	6.2
158.06281	8.1
158.13513	9.1
158.36542	9.3
158.39124	5.1
158.73552	9.3
158.93803	6.1
159.03133	25.2
159.091	64.2
159.12041	40.4
159.21877	7.3
159.26411	14.1
159.33748	10.0
159.45847	7.4
159.50754	9.4
159.70821	6.3
159.742	9.4
159.98265	7.0
160.01172	19.0
160.05536	19.0
160.09404	9.4
160.17258	9.4
160.57176	7.0
160.67369	8.0
160.83936	7.3
161.02579	160.3
161.05431	84.7
161.09215	41.3
161.22758	9.1
161.30733	25.8
161.34978	7.4
161.42427	16.4
161.51219	5.0
161.80437	5.0
162.05963	48.1
162.11259	12.0
162.19308	10.4
162.22116	8.0
162.30898	11.0
162.47734	13.1
162.54367	10.1
162.61037	5.2
162.83902	38.5
162.88066	5.0
163.04651	55.2
163.07339	389.3
163.10225	157.0
163.18251	11.3
163.28017	14.0
163.3644	6.2
163.45998	13.0
163.5482	9.0
163.57118	9.6
164.08333	78.5
164.19614	12.2
164.30211	5.6
164.40152	7.2
164.43102	27.2
164.48282	9.0
164.55614	11.3
164.71185	8.1
164.79929	6.0
165.01376	52.3
165.06061	90.3
165.1328	22.2
165.2056	6.2
165.25043	20.9
165.31248	7.6
165.37732	15.3
165.41222	7.0
165.58214	5.0
165.61545	16.4
165.66351	10.1
165.74855	5.4
165.97421	9.0
166.01862	13.0
166.06755	17.7
166.09882	10.6
166.17039	7.6
166.36526	8.0
166.55916	6.1
167.03568	58.0
167.06831	38.4
167.13342	67.0
167.20523	26.6
167.23166	8.2
167.31108	9.7
167.35413	14.5
167.71796	10.2
168.77559	6.0
168.82101	22.6
168.99261	10.0
169.03964	17.2
169.10275	7.3
169.31389	10.0
169.46906	7.6
169.64685	6.2
169.70282	9.0
169.91243	10.0
170.00989	8.2
170.03983	13.2
170.11548	16.2
170.35098	6.3
170.58705	6.0
171.0023	89.7
171.10231	145.0
171.20285	16.0
171.23087	7.1
171.39082	6.0
171.57135	14.0
171.63905	10.2
171.89655	6.0
172.03743	8.2
172.08974	5.3
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390.0116	19.1
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390.21698	16.6
390.2702	73.9
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390.49393	12.1
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390.65283	9.0
390.89246	8.2
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391.12094	12.6
391.17422	21.1
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1337.44348	7.2
1338.53455	8.1
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1340.23877	10.3
1341.13525	10.2
1341.56299	7.0
1342.17322	7.2
1342.90869	10.1
1343.47839	6.1
1343.64673	7.1
1344.13904	13.4
1344.28003	7.1
1344.84741	10.0
1346.78064	7.2
1346.8916	17.0
1347.11743	8.6
1347.79834	7.1
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1348.11462	10.0
1348.34875	16.6
1348.74756	8.0
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1349.38049	12.3
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1358.36389	7.0
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1360.13428	5.3
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1361.41431	6.0
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1362.90845	7.1
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1365.34082	18.0
1365.66248	7.1
1368.45715	15.9
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1371.15942	7.2
1371.60681	6.2
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1374.05176	5.2
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1380.76978	7.3
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1384.65906	12.1
1385.00073	10.1
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1386.00061	7.6
1386.96838	8.1
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1388.27405	16.2
1389.27441	7.1
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1390.4043	7.9
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1391.18628	6.1
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1395.07068	5.2
1395.78076	7.4
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1396.77966	6.3
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1400.02942	7.2
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1400.70642	7.0
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1404.95471	7.1
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1435.51648	8.3
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1438.65405	6.3
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1440.20679	9.2
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1470.18408	9.0
1471.28491	6.2
1471.90259	12.0
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1494.37952	11.2
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1501.25342	5.2
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1682.19104	6.1
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1698.69995	5.0
1698.96033	8.0
1699.3866	9.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HRV
PEPMASS=437.301924
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 1.9914; sirius atomic difference: -5C, 2H, 2N, 1S) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HRV
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HRV
SCANS=1782
ADDUCT=[M+H]+
EXACTMASS=436.2946241
FORMULA=N/A
SPLASH=splash10-08fr-1944100000-12ceeceeb8e02b0b5fb1
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
80.95006	260.0
88.62316	232.0
91.04801	236.0
93.06975	264.0
95.08266	232.0
106.07746	304.0
107.09129	272.0
109.09602	220.0
111.12144	300.0
112.99932	1324.0
114.99781	272.0
117.06628	160.0
129.06587	136.0
133.04366	256.0
145.10208	248.0
147.08189	128.0
148.12038	220.0
149.12852	380.0
153.06738	248.0
155.01151	292.0
159.08698	132.0
169.02621	684.0
173.12611	208.0
175.1407	284.0
175.98618	224.0
181.09917	176.0
181.12859	220.0
183.13527	172.0
184.05104	216.0
184.11847	212.0
184.89612	148.0
194.18669	144.0
195.04359	136.0
195.32686	112.0
202.16449	256.0
209.15137	176.0
211.11082	260.0
212.14899	220.0
213.69211	160.0
219.16653	136.0
221.2225	200.0
223.10692	260.0
225.18422	228.0
235.16309	192.0
237.40897	100.0
246.2309	92.0
250.13284	216.0
254.132	268.0
257.21198	116.0
261.2189	212.0
264.23151	164.0
266.09924	236.0
269.08759	204.0
275.15063	144.0
298.21481	136.0
307.22421	328.0
313.27448	152.0
317.23456	140.0
329.28198	168.0
337.17429	324.0
338.22632	204.0
345.25604	132.0
346.36133	216.0
347.29794	364.0
348.27289	140.0
355.27081	144.0
359.28366	180.0
360.29419	208.0
361.32877	244.0
371.32333	220.0
379.22125	96.0
391.26526	204.0
393.15884	200.0
394.16852	156.0
397.81168	184.0
410.16522	104.0
417.33414	136.0
418.21173	176.0
435.29376	172.0
435.33939	224.0
437.27844	200.0
437.32419	196.0
438.26001	128.0
439.26572	232.0
439.4093	100.0
1658.99524	136.0
1792.60132	220.0
1847.17786	240.0
1899.19287	240.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HRW
PEPMASS=437.325819
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 2.0153; sirius atomic difference: 2H; buddy atomic difference: 2H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HRW
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HRW
SCANS=1783
ADDUCT=[M+H]+
EXACTMASS=436.318518796589
FORMULA=N/A
SPLASH=splash10-0fri-0913500000-937551f551be0dd66092
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
105.06988	5578.2
107.08559	7620.1
109.0284	8030.2
109.06473	3891.5
109.10116	14782.8
111.04408	4019.5
111.08044	1571.3
111.11688	7348.6
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149.02347	2015.2
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171.11674	3288.5
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185.13269	2772.2
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191.17943	3367.8
199.14792	2482.9
201.1633	1569.1
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239.14902	2845.3
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273.25787	1905.8
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291.26859	1614.9
293.28369	22603.5
294.28717	2694.5
305.28433	2006.4
319.29764	1570.9
320.9068	1306.9
329.28247	1603.4
333.27853	2913.0
340.39978	1318.9
341.28262	2011.3
345.27866	3570.7
347.29456	6037.9
348.29764	1962.2
351.28888	2024.7
355.29971	4491.3
359.29483	9033.6
361.30988	2126.4
363.28955	12459.9
364.2952	1399.3
371.29596	2057.4
373.31024	14354.0
374.31412	2102.7
375.28867	4556.6
377.30588	3408.8
383.2941	17111.3
384.29797	2769.1
389.30435	3410.3
391.31912	1656.3
401.30502	53623.0
402.3092	8311.1
419.31549	32929.7
420.31799	7665.4
437.19293	2617.6
437.32608	40393.2
438.32968	8308.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HRX
PEPMASS=437.327414
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 2.0169; sirius atomic difference: 2H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HRX
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HRX
SCANS=1784
ADDUCT=[M+H]+
EXACTMASS=436.320114038764
FORMULA=N/A
SPLASH=splash10-000i-1416900000-46935190e30c10941e49
MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Thermo
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IONIZATION=ESI
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121.06525	41231.4
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337.25418	40116.9
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343.26172	16300.5
343.30292	29253.3
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353.28662	129058.3
355.25668	54473.0
355.306	101019.2
357.27756	81860.8
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361.27502	26443.3
363.26779	88338.3
365.2851	369286.5
368.27481	15413.1
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373.26675	22199.1
373.3161	104726.6
375.28696	24893.9
375.33398	17645.5
379.25909	12000.9
381.28033	484434.2
383.29605	1834971.4
389.30661	103243.8
391.32184	17999.0
393.33972	28828.9
397.27164	17025.6
399.29074	459413.1
401.30646	1818409.9
407.31717	15572.8
409.33249	22895.5
417.30219	111981.2
419.31705	953932.2
435.31042	57012.3
437.25455	22168.3
437.32751	5016839.5
437.50662	15080.7
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HRY
PEPMASS=437.342084
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 2.0316; sirius atomic difference: 4C, 2H, -3O; buddy atomic difference: 4C, 2H, -3O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HRY
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HRY
SCANS=1785
ADDUCT=[M+H]+
EXACTMASS=436.33478414
FORMULA=N/A
SPLASH=splash10-03dr-0679700000-0908ecc597a122aca32d
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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1929.31543	20.0
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1930.96619	20.0
1934.90833	40.0
1943.84741	20.0
1964.17432	20.0
1968.33533	20.0
2002.40454	20.0
END IONS

BEGIN IONS
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PEPMASS=437.344238
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 2.0337; sirius atomic difference: -2C, 2H, 4N, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HRZ
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HRZ
SCANS=1786
ADDUCT=[M+H]+
EXACTMASS=436.33693828125
FORMULA=N/A
SPLASH=splash10-0a4j-1904100000-c5910fd7d57ce9caf0e5
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=Bruker Daltonics micrOTOF series
IONIZATION=ESI
CHROMATOGRAPHY=LC
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91.31612	15.0
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1265.82275	48.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HS0
PEPMASS=437.362684
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 2.0522; sirius atomic difference: 1C, 6H, -1O; buddy atomic difference: 1C, 6H, -1O); spectral match to CCMSLIB00004695484, gamma-sitosterol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HS0
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HS0
SCANS=1787
ADDUCT=[M+H]+
EXACTMASS=436.355383816374
FORMULA=N/A
SPLASH=splash10-000t-9800000000-8aa923c9e5ca5e7e17ff
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive Plus
IONIZATION=ESI
CHROMATOGRAPHY=LC
55.05292	1696.7
55.05508	23317.8
57.03427	8357.7
57.0707	94078.0
59.05	3407.5
60.62814	1940.6
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66.12424	19176.7
67.05505	19982.9
69.07063	111145.5
71.04966	2687.6
71.08625	72645.6
73.02905	7906.2
79.0548	4321.9
81.07055	69049.1
83.04974	23335.0
83.08617	98405.9
85.06503	4454.6
85.10179	42135.4
87.04462	8183.9
89.06019	22050.1
90.06334	2803.0
91.05462	2317.2
93.07037	19959.4
95.086	78219.5
97.06521	12419.7
97.10168	75544.4
97.44526	3543.8
99.04449	50323.8
99.0808	8992.3
101.06032	4416.9
105.07034	17523.7
107.08607	33387.6
109.06506	7434.4
109.10165	47753.6
111.03714	3002.9
111.04443	67899.4
111.08036	4834.0
111.11706	48512.3
113.05978	9061.8
119.0858	18927.2
121.06474	2788.2
121.10128	34353.1
123.04394	3116.3
123.08042	10532.2
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125.05953	4848.5
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125.13245	11548.2
127.03886	9477.5
127.07526	4107.5
127.11221	2576.1
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153.05472	49484.5
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163.14803	12883.2
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165.12704	2735.3
167.10748	2313.3
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175.11166	4878.5
175.14835	14912.7
177.12656	4217.7
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179.10655	8672.0
179.142	3235.3
181.12202	8140.6
187.14783	4323.8
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193.12189	10002.7
197.62506	1902.8
201.16393	4241.2
202.34885	2092.9
203.14395	2492.4
203.1795	2790.6
207.13742	8509.8
215.17943	2229.1
221.1537	3880.4
227.18187	1955.9
245.22548	2172.6
255.2114	1959.7
288.36697	1994.4
291.23111	2768.5
294.13208	2204.6
301.28867	10283.0
329.28391	17141.7
347.29419	68536.1
373.3472	2447.4
437.23364	4045.8
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HS1
PEPMASS=437.398682
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 2.0882; buddy atomic difference: 2C, 10H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HS1
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HS1
SCANS=1788
ADDUCT=[M+H]+
EXACTMASS=436.391381640625
FORMULA=N/A
SPLASH=splash10-014i-0119000000-be40c964c341272bde49
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap Velos
IONIZATION=ESI
CHROMATOGRAPHY=LC
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143.0654	54.3
148.90652	28.1
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152.32443	7.9
153.15256	174.5
153.85403	24.4
155.09604	28.6
157.00104	96.1
161.01608	33.2
162.94073	7.0
165.00711	61.4
167.13481	128.1
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170.37759	8.7
171.20157	38.5
172.1048	10.8
173.26041	4.2
175.0575	20.4
177.03688	22.1
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191.14449	43.4
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193.86032	18.2
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197.13295	119.7
199.14923	93.4
203.09406	45.1
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210.03033	10.3
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219.25317	28.4
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225.67041	20.7
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228.74698	6.2
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237.17462	87.2
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241.15836	135.4
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245.27985	25.5
247.2908	51.7
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251.1633	125.7
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255.17245	340.2
257.00644	19.8
259.39722	9.2
261.082	9.6
263.20419	57.9
265.24329	67.2
267.25967	225.8
269.22925	328.0
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271.08163	15.5
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275.27539	16.9
277.21045	36.2
279.61621	5.2
281.18707	277.6
282.05215	18.2
283.16214	225.2
284.47244	3.2
287.30875	15.7
290.09821	19.6
291.25232	53.0
293.19693	12.4
294.30228	22.2
295.21292	193.6
297.29306	27.6
299.09674	20.7
302.29181	8.6
302.99341	6.8
304.44785	5.7
305.32379	74.2
307.19092	26.2
308.11499	10.0
309.28659	139.1
310.15326	9.7
311.22101	19.7
317.46716	7.5
319.56094	42.3
322.9632	61.4
324.02466	11.4
325.20703	19.3
326.2879	6.7
328.21884	3.4
329.28772	370.5
334.28094	15.6
335.17462	22.7
337.30295	49.1
338.72302	4.1
339.35434	27.5
345.42859	29.6
347.29871	3960.1
348.10907	70.2
349.27618	8.6
350.14349	12.5
352.03217	33.0
353.15863	36.4
355.23987	28.3
361.20987	2.8
363.38306	151.2
365.29352	12702.2
366.18719	84.2
367.10239	10.3
373.01913	3.4
376.07977	10.7
377.27731	71.4
378.19794	43.9
379.2803	30.9
379.99393	8.5
381.31491	38.6
383.29044	3184.4
384.07217	106.9
385.10196	57.9
386.31714	28.0
387.17551	21.2
389.74063	17.2
390.82367	39.8
391.51566	55.1
392.27704	291.6
393.0791	19.3
395.31592	44.0
396.20737	14.0
401.4389	66.4
402.40591	19.4
405.3822	50.5
407.54446	18.5
419.42502	638.7
420.49637	126.7
421.51675	32.2
428.88037	13.9
437.34921	656.5
438.44519	130.6
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HS2
PEPMASS=438.359283
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 3.0488; sirius atomic difference: 5H, 1N, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HS2
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HS2
SCANS=1789
ADDUCT=[M+H]+
EXACTMASS=437.3519834472661
FORMULA=N/A
SPLASH=splash10-002r-4966200000-b45c7f6a7e9eb1ff623e
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
55.05514	215.2
57.0701	241.0
60.08104	178.7
60.11551	5.1
62.98232	83.1
67.05376	278.3
68.05782	176.9
69.0704	378.7
70.074	17.3
71.01302	177.4
71.12608	20.0
81.06965	717.8
81.40061	5.3
83.08538	176.5
85.06495	234.8
87.04438	75.7
87.11964	20.6
89.08788	31.0
95.08497	533.7
95.14936	7.6
95.32943	15.4
97.06172	196.6
97.10114	261.4
97.12991	5.0
98.1038	266.2
98.17396	5.0
100.11152	53.1
101.05859	80.1
101.11084	31.4
105.07214	34.0
107.04624	98.1
107.08586	261.4
107.12822	45.2
109.10109	557.8
109.1483	16.3
110.10488	77.6
110.12558	5.2
112.11994	20.9
113.09333	48.3
119.08671	239.9
120.08577	63.8
121.06377	240.6
124.081	74.2
125.05816	89.8
127.07357	190.4
127.10806	11.2
128.11789	75.6
129.06937	126.2
129.10384	6.0
131.08167	70.5
133.06418	93.7
133.10153	284.7
135.11639	279.1
135.16389	6.1
140.07573	41.4
141.09024	186.1
145.0974	165.6
147.07774	283.7
147.1162	17.6
149.12964	39.8
151.10922	86.0
151.12141	44.9
151.41197	30.8
152.1501	135.3
153.08517	52.6
156.10861	32.1
157.53874	202.6
159.11694	151.2
161.13234	276.3
163.10719	49.0
163.15128	31.6
165.12511	84.1
165.16347	228.5
165.21033	12.1
167.10281	86.8
167.59415	14.6
169.09805	136.8
169.12282	87.7
170.12717	74.4
171.11285	213.1
173.09695	132.2
175.14941	645.2
175.21808	16.2
175.25388	6.0
176.14967	199.0
177.12454	93.0
177.16451	103.9
179.17758	100.2
180.18129	111.0
181.04518	90.4
181.08412	6.1
181.10326	80.4
185.13438	129.2
187.64247	42.1
188.14775	16.0
189.16457	119.4
191.14597	82.4
191.17024	159.1
196.13963	253.5
196.17854	17.0
196.5417	100.0
201.12939	64.5
201.87418	40.1
203.17397	401.6
205.1875	5.2
207.13583	53.7
207.16965	37.7
207.35092	32.1
209.14731	61.1
210.10918	31.0
217.11986	112.4
217.15396	24.1
217.19159	167.1
217.23573	9.0
219.1364	22.3
219.16321	56.2
221.10779	180.0
221.15222	233.8
228.14334	57.3
231.16891	30.8
231.20537	44.0
233.14983	85.1
233.2229	46.6
237.17627	64.1
241.19897	23.2
245.16107	116.4
245.21216	15.2
246.11969	77.9
246.22443	159.6
248.20859	151.6
248.26125	8.0
249.18216	70.0
250.2645	69.3
251.20137	326.2
251.24573	33.3
252.20303	28.0
257.22195	118.7
259.23807	91.6
261.17599	125.2
261.22174	183.1
261.24963	282.6
263.19894	108.8
265.21094	109.3
266.18881	69.4
268.17969	70.1
269.22281	112.0
269.25146	19.4
269.61508	6.1
270.22141	86.3
271.2067	60.1
273.17865	13.3
273.21725	209.3
273.24951	140.9
274.25708	49.8
276.19946	55.0
277.21872	119.6
283.20184	62.7
287.19431	87.1
287.23343	239.0
289.00662	9.0
289.20901	209.3
289.28415	6.1
290.25171	161.9
291.22638	108.7
293.24765	194.5
296.19974	27.6
296.25824	22.8
301.11835	75.4
303.00055	35.5
304.27274	27.1
305.25082	145.0
306.24377	46.9
307.1889	76.9
313.24423	20.5
315.23761	63.5
319.26251	153.9
322.27597	23.8
325.28519	122.0
326.29303	24.2
329.27881	32.9
329.31284	102.9
339.30927	114.0
339.33261	145.5
339.75674	21.2
340.35068	12.0
343.29562	157.0
343.95291	13.1
344.30301	32.4
347.29544	57.1
357.13901	113.6
357.18289	14.7
357.31052	386.5
357.39999	8.0
358.31552	51.8
359.57281	7.1
361.30887	750.4
361.6001	23.0
362.06384	26.5
362.32172	56.4
367.2959	162.8
374.3085	97.3
375.32547	1008.3
375.49911	45.4
375.76938	41.1
376.32889	44.0
378.29785	37.5
379.60056	22.2
380.76245	80.7
384.33786	25.0
385.30878	968.6
385.38608	13.0
385.63931	16.1
388.81586	87.1
389.27591	19.1
392.37662	63.0
393.12427	123.9
393.33145	131.9
394.32144	17.4
397.20374	142.1
397.25485	13.1
399.21225	98.1
402.34155	287.0
403.31802	418.9
403.81198	10.7
420.34229	143.1
421.36325	18.6
438.19235	373.4
438.24207	87.4
438.29199	73.6
438.36411	728.0
438.53903	27.4
439.20624	126.0
439.30917	129.6
439.33511	51.5
644.0332	11.1
795.45758	156.1
795.565	6.1
832.35193	42.8
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HS3
PEPMASS=438.378752
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=36.6667
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 3.0683; sirius atomic difference: 4C, 5H, 1N, -4O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HS3
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HS3
SCANS=1790
ADDUCT=[M+H]+
EXACTMASS=437.371451695738
FORMULA=N/A
SPLASH=splash10-0019-8932200000-03c6b429d1935c7aec31
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Orbitrap Exploris 240
IONIZATION=ESI
CHROMATOGRAPHY=LC
52.32524	743.0
55.05426	1878.1
57.03347	667.2
57.06981	5198.9
58.07326	1277.3
59.0491	3464.4
59.06036	3039.6
67.05426	4175.9
67.05528	695.6
69.04472	748.2
69.06985	4085.2
71.04913	1262.9
71.08553	4861.3
71.09319	715.9
72.08889	885.5
73.76568	665.8
77.28295	685.2
79.05422	938.9
81.01849	1626.4
81.06985	11064.6
83.04919	886.0
83.08549	5442.4
85.06492	805.0
85.10121	2136.7
87.04404	1341.2
87.38905	697.3
89.05799	772.0
89.05967	40413.3
90.063	6937.7
90.06587	730.6
90.34522	704.1
90.50729	602.5
91.05423	996.9
93.06978	4293.4
95.08545	7791.3
97.0648	1418.6
97.10116	2891.9
99.08042	1526.0
105.06984	890.4
105.14433	663.1
107.0855	4001.9
109.0648	2079.4
109.10114	7016.4
109.99087	606.9
111.04393	1124.9
111.08052	1630.4
111.11688	1285.5
111.37695	791.8
113.05953	1421.2
117.07001	874.9
119.08555	2207.6
121.10113	6618.7
123.08037	1255.9
123.11675	3943.1
125.09606	1712.9
125.13258	739.3
127.11157	772.0
128.03717	701.4
129.05469	953.5
130.08614	3238.8
131.08554	1823.9
131.08972	1710.4
133.08588	23545.8
133.10129	3097.8
134.08923	7975.6
135.08051	881.6
135.11681	4054.8
135.13971	658.7
137.05971	653.0
137.0961	1551.1
137.13248	1767.2
139.07542	1045.4
139.11179	1839.1
140.53462	694.7
142.67645	642.8
143.10701	652.5
145.10132	1957.9
147.11678	1685.5
149.09587	747.9
149.13258	2338.2
151.07561	636.5
151.09641	2406.0
151.14825	1077.4
152.10011	976.3
153.09099	687.2
153.10753	622.8
153.12715	831.6
159.1169	1721.9
160.01695	625.8
161.09601	848.6
161.13251	2764.0
163.1481	1735.0
165.16368	705.5
167.1067	725.1
168.89165	626.6
173.13269	1484.7
175.14832	2399.0
177.11212	3874.5
177.1638	1103.6
177.23792	697.7
178.11507	1248.2
179.10687	1060.8
179.14369	852.2
185.10149	675.5
187.14832	974.0
189.16382	1505.3
190.44182	576.9
193.15875	890.9
195.12283	2279.4
196.12628	1143.8
201.11188	658.7
205.1226	869.2
205.15898	791.5
211.1483	817.3
219.13678	633.8
219.21114	625.7
219.26259	648.1
221.17484	723.0
225.33582	612.5
227.09044	712.7
234.48894	724.2
235.20567	901.9
235.3062	692.5
239.14897	20928.9
240.15222	16103.9
249.18471	933.6
250.17812	1573.0
263.20038	1015.5
274.47174	611.9
277.62915	786.1
280.18832	781.1
280.61215	890.9
327.07831	2671.0
329.24728	1402.4
329.284	1770.7
333.27917	1562.0
336.60562	689.2
347.25815	1751.2
347.29459	2731.9
357.27893	3319.0
357.31583	1140.0
371.16306	1581.7
375.25238	1077.2
375.28955	5441.9
375.32623	3703.8
376.31842	6292.8
383.14035	1063.5
383.1666	844.5
385.31036	1048.1
393.29962	898.4
393.33591	940.5
403.32031	6071.8
403.3569	2987.3
421.33081	2670.2
439.19763	4939.7
439.23004	2640.6
439.24771	843.6
439.26566	2111.2
439.28299	2783.5
439.30518	4659.4
439.32108	2106.5
439.34021	4412.3
439.35666	747.5
439.39569	1214.3
439.4129	2492.7
439.47018	713.5
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HS4
PEPMASS=439.231677
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 3.9212) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HS4
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HS4
SCANS=1791
ADDUCT=[M+H]+
EXACTMASS=438.224377039375
FORMULA=N/A
SPLASH=splash10-05g0-2900000000-75fdef218dee61dfc253
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive Plus
IONIZATION=ESI
CHROMATOGRAPHY=LC
52.38499	1101.0
52.63327	1060.3
55.0547	2317.1
57.03357	2318.0
57.07035	3146.8
57.76397	1123.8
59.90439	1096.5
63.79415	1185.9
64.3462	1156.8
67.05469	1241.4
69.03366	1160.8
69.0701	13172.7
69.39903	1183.8
71.04926	2434.7
71.08563	1446.9
71.76173	2124.0
81.06986	10111.9
83.04925	3083.4
83.08519	11662.4
85.02851	1657.7
85.06496	3094.6
85.10143	1479.2
87.04395	1251.4
89.05933	16942.9
90.06331	1400.4
93.06944	5227.2
95.04881	4999.9
95.08583	21179.8
97.06484	20756.0
97.10114	9143.4
99.04366	10666.1
99.08015	6869.9
101.06004	9837.6
105.06982	2036.8
107.08509	11689.4
109.0648	19737.6
109.1016	30986.1
110.1039	2689.6
111.04379	10402.6
111.08011	16386.9
111.11671	8871.8
113.05935	16204.1
115.07539	6526.9
119.08536	8160.6
121.06317	2952.0
121.10091	17245.2
122.10451	1337.1
123.04147	7054.5
123.08034	48282.8
123.11662	18666.8
124.08366	2998.0
125.05944	8319.4
125.0965	8977.8
125.13242	2270.1
127.07575	3307.5
127.11108	1486.7
129.05496	1498.5
133.08667	11748.8
133.10086	7110.9
135.08002	6840.5
135.11719	10697.0
137.05959	2503.3
137.0965	20248.1
137.13268	7122.0
138.10031	2196.0
139.0751	12295.7
139.11092	5053.1
141.09096	6197.7
143.10553	2038.9
145.10213	4884.3
147.1171	3242.4
149.09669	9120.8
149.13239	10422.9
151.07591	5921.6
151.09705	1852.2
151.11115	8702.6
151.14815	6450.1
153.0535	6964.3
153.09103	13235.5
153.12715	1607.5
155.07016	2915.0
155.1068	7694.2
159.11647	6850.8
161.09543	2185.7
161.13228	7842.2
163.07401	5087.5
163.11154	8010.0
163.14908	5669.5
165.09125	9351.8
165.12758	5233.6
165.1638	2040.3
167.07048	5616.0
167.10735	3088.7
167.14218	1502.7
169.0854	8965.6
171.10092	2185.9
173.0966	1768.1
173.13333	5064.7
175.11194	6451.9
175.14709	2350.5
177.09111	5644.6
177.12688	6441.9
177.1649	1976.7
178.13051	1475.1
179.10599	9849.7
181.08444	7788.7
181.12143	1944.3
183.10033	2611.4
185.08069	1406.1
187.14676	1844.0
189.12669	1897.0
191.10564	2669.0
191.14322	1560.0
191.17831	4689.4
193.08536	5625.1
193.12099	6088.6
195.1017	10965.6
195.13727	1941.0
197.08028	1983.5
197.11702	1831.3
205.05246	1497.1
205.0831	1861.3
205.1221	1706.1
205.15833	2414.1
207.1006	5503.5
209.07918	2962.2
209.11646	2935.7
211.09497	2011.7
211.1328	1595.3
217.12309	1812.3
219.13658	2034.3
221.11584	2916.7
221.15326	1554.1
223.09358	4973.5
235.13303	2363.7
235.16722	1685.0
239.15045	2973.5
249.11104	1888.4
251.12563	2057.0
253.10747	1712.1
261.11002	1702.2
267.12225	2064.5
293.1358	1705.9
309.13196	1738.9
329.28384	1811.7
347.29175	2187.2
351.17886	5611.1
351.21631	1840.9
357.2803	1637.9
379.16852	2166.2
439.17606	11920.6
439.24225	23878.3
440.19681	1922.8
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HS5
PEPMASS=439.320538
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 4.01; sirius atomic difference: -3C, 4N, -1O; buddy atomic difference: 3C, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HS5
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HS5
SCANS=1792
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EXACTMASS=438.3132376
FORMULA=N/A
SPLASH=splash10-000j-1793300000-963aefbc0a173104811d
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
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END IONS

BEGIN IONS
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PEPMASS=439.32248
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 4.012; sirius atomic difference: 3C, -2O; buddy atomic difference: 3C, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HS6
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HS6
SCANS=1793
ADDUCT=[M+H]+
EXACTMASS=438.31517967
FORMULA=N/A
SPLASH=splash10-0079-1973100000-2344657494ef0abbe055
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HS7
PEPMASS=439.339691
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 4.0292; sirius atomic difference: 4H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HS7
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HS7
SCANS=1794
ADDUCT=[M+H]+
EXACTMASS=438.332391162109
FORMULA=N/A
SPLASH=splash10-0a6r-6984200000-81b3dc5c837a585725bb
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=Bruker Daltonics maXis series
IONIZATION=ESI
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HS8
PEPMASS=439.340515
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 4.03; sirius atomic difference: 3C, 2H, 1N, -3O; buddy atomic difference: 4H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HS8
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HS8
SCANS=1795
ADDUCT=[M+H]+
EXACTMASS=438.333215136719
FORMULA=N/A
SPLASH=splash10-0a6r-5943200000-c5dc63befd86f4253fbe
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=Bruker Daltonics maXis series
IONIZATION=ESI
CHROMATOGRAPHY=LC
67.05483	79.0
69.07009	857.0
71.04875	206.0
79.05415	92.0
81.06988	691.0
83.08603	313.0
85.06512	166.0
87.082	72.0
89.05901	141.0
91.05318	69.0
92.05708	69.0
93.06998	236.0
95.08526	1077.0
95.09868	44.0
96.08875	75.0
97.06354	81.0
97.10151	226.0
99.08143	55.0
101.07044	346.0
101.09643	1740.0
102.09805	85.0
105.06986	191.0
107.08503	209.0
108.08767	49.0
109.06372	141.0
109.10113	808.0
111.04427	46.0
111.08073	177.0
113.09445	60.0
119.08557	136.0
121.10186	118.0
122.10456	43.0
123.07999	81.0
123.11458	62.0
125.05922	152.0
129.12727	55.0
131.08415	44.0
133.08527	87.0
133.10123	169.0
135.08147	161.0
137.05832	43.0
137.09464	93.0
147.11607	126.0
149.13101	117.0
151.11163	119.0
157.10103	84.0
161.13245	74.0
165.12816	120.0
173.13326	63.0
175.14806	467.0
176.15041	121.0
177.11066	48.0
179.14203	123.0
181.12057	274.0
182.1259	63.0
183.13908	309.0
184.14235	42.0
189.12833	56.0
193.15897	643.0
194.16385	80.0
197.15495	86.0
205.15393	53.0
215.16454	118.0
225.18492	872.0
226.18845	127.0
227.19498	46.0
239.15071	341.0
243.1971	88.0
257.21249	2182.0
257.26755	49.0
258.21497	354.0
259.21878	133.0
277.22037	55.0
278.21884	44.0
305.21259	65.0
305.27515	41.0
307.22968	51.0
329.2836	52.0
331.29688	78.0
332.30283	85.0
339.27115	44.0
347.29333	174.0
357.27808	247.0
358.28082	101.0
363.3183	45.0
375.28876	1672.0
376.29279	433.0
377.28925	77.0
379.32022	46.0
399.35782	44.0
407.31573	1089.0
407.35745	48.0
408.31549	338.0
423.35385	45.0
437.33655	79.0
439.31766	48.0
439.35202	42.0
440.35196	42.0
441.29718	142.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HS9
PEPMASS=439.340972
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 4.0305; sirius atomic difference: 4H; buddy atomic difference: 4H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HS9
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HS9
SCANS=1796
ADDUCT=[M+H]+
EXACTMASS=438.33367246
FORMULA=N/A
SPLASH=splash10-03y1-1943000000-b1784d6501deec5cba5c
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
54.5265	228.0
55.60632	176.0
64.63559	268.0
68.07311	316.0
69.41474	188.0
73.47047	192.0
76.6026	268.0
77.03993	208.0
79.0507	208.0
81.06952	336.0
81.3113	272.0
81.88232	208.0
83.04305	244.0
83.08472	216.0
89.8131	168.0
91.05228	212.0
91.38925	240.0
93.06796	456.0
95.08369	832.0
97.06564	168.0
101.09609	224.0
105.0666	340.0
105.49621	228.0
106.86863	216.0
107.08596	520.0
108.86921	220.0
109.06219	204.0
109.10109	676.0
110.06928	272.0
111.0433	252.0
111.07764	280.0
111.10405	252.0
112.09315	192.0
115.0526	224.0
117.08929	260.0
119.08475	816.0
120.08714	160.0
121.10155	240.0
122.10209	212.0
123.07829	272.0
123.11681	376.0
125.10104	184.0
129.08774	180.0
131.08063	432.0
133.06584	248.0
133.09984	600.0
134.04909	120.0
134.07442	196.0
134.10269	192.0
135.04057	204.0
135.07812	1012.0
135.11639	688.0
136.03572	204.0
136.11688	236.0
137.0601	116.0
137.13135	240.0
138.06966	196.0
142.07616	212.0
142.94232	168.0
144.10925	188.0
145.09747	240.0
145.12523	164.0
146.28899	132.0
147.08173	264.0
147.11517	352.0
149.09473	220.0
149.13106	1544.0
150.07106	216.0
150.09714	288.0
150.79762	236.0
151.07115	244.0
151.14201	276.0
152.07945	172.0
152.9903	212.0
153.12639	388.0
154.23695	332.0
157.09906	200.0
158.10226	256.0
158.60005	112.0
159.08859	220.0
159.11691	500.0
161.09175	404.0
162.14194	296.0
163.00876	184.0
163.10522	204.0
163.14531	764.0
163.38715	108.0
164.11975	212.0
164.15031	180.0
164.17833	112.0
164.57082	208.0
165.0327	216.0
165.08972	616.0
165.13246	776.0
165.79715	196.0
166.09163	224.0
167.06914	172.0
167.14514	224.0
169.0999	216.0
169.12248	320.0
171.11714	192.0
173.09465	448.0
173.133	440.0
175.10423	252.0
175.14754	1064.0
176.10916	184.0
177.12292	436.0
177.16006	652.0
178.05608	176.0
178.17546	220.0
179.14528	152.0
179.17987	220.0
180.14441	156.0
181.11955	188.0
181.15637	216.0
182.16309	208.0
183.07776	204.0
183.11003	104.0
185.08435	272.0
185.14926	232.0
185.8017	96.0
187.15082	192.0
189.16861	184.0
191.08273	196.0
191.10651	252.0
191.14592	352.0
191.19171	100.0
192.14668	184.0
192.18526	172.0
193.16199	420.0
195.04527	284.0
195.11469	220.0
195.67598	132.0
196.17682	156.0
197.13019	184.0
198.15581	136.0
199.37772	180.0
200.10255	156.0
201.16687	188.0
203.14815	160.0
203.89682	92.0
205.15102	228.0
205.19322	160.0
207.10548	260.0
207.13824	188.0
208.14522	228.0
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213.09273	136.0
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215.10258	124.0
215.12883	248.0
217.15996	216.0
219.07408	160.0
219.17119	248.0
221.12962	308.0
221.18579	220.0
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225.18268	640.0
226.18935	188.0
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227.17999	168.0
227.89365	180.0
229.08955	180.0
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234.13255	224.0
235.23799	196.0
235.7932	148.0
237.13512	204.0
237.21777	140.0
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241.12817	240.0
241.19917	196.0
243.1924	220.0
245.18568	500.0
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249.15779	304.0
249.17976	208.0
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250.13773	200.0
255.13295	236.0
255.21233	180.0
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265.16144	228.0
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266.22748	196.0
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273.22684	480.0
274.04559	172.0
277.16415	216.0
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283.48431	296.0
285.17703	228.0
285.24417	184.0
288.25348	188.0
289.23303	164.0
291.181	184.0
294.2001	220.0
297.1568	204.0
299.15945	228.0
300.20746	200.0
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301.21255	220.0
305.20499	200.0
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305.24634	176.0
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313.10388	136.0
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314.27628	240.0
321.21768	200.0
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327.19135	148.0
327.64816	116.0
329.21161	132.0
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329.32343	168.0
331.28876	192.0
333.24179	280.0
337.2746	284.0
338.27032	260.0
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339.27448	192.0
340.29749	124.0
341.19577	168.0
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347.2966	344.0
351.18915	172.0
353.27835	96.0
356.32248	304.0
357.27646	500.0
357.3363	204.0
358.28534	388.0
361.15674	124.0
361.20206	100.0
361.31174	1728.0
361.61777	112.0
362.31198	188.0
362.95715	120.0
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364.25729	172.0
364.43942	172.0
366.76556	92.0
369.32443	152.0
375.28772	364.0
377.2977	144.0
379.25784	140.0
379.30817	104.0
381.2619	132.0
388.3392	100.0
389.30722	616.0
390.31369	768.0
391.14905	168.0
391.31265	144.0
392.62473	100.0
393.34192	204.0
394.38736	168.0
395.36697	220.0
403.31561	108.0
421.28012	196.0
421.35767	216.0
421.39029	148.0
422.32935	92.0
423.28171	168.0
427.2457	232.0
437.31757	160.0
439.29019	148.0
440.31155	144.0
440.39914	184.0
441.35077	228.0
442.32852	236.0
443.33401	216.0
478.97415	176.0
504.23102	112.0
579.29779	112.0
1654.18823	236.0
1726.34753	256.0
1739.01575	220.0
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1786.70471	164.0
1829.50806	268.0
1886.64185	264.0
1910.83435	148.0
1952.21777	128.0
1965.98743	120.0
1983.69019	164.0
1985.00964	224.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HSA
PEPMASS=439.3424
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 4.0319; sirius atomic difference: 4H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HSA
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HSA
SCANS=1797
ADDUCT=[M+H]+
EXACTMASS=438.3351
FORMULA=N/A
SPLASH=splash10-0ac0-2921100000-074b5d8b9e8eebc74651
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
79.05459	8787.7
79.80791	1701.2
81.07013	43076.4
83.04971	2473.3
83.08572	19283.3
85.0286	3786.1
85.0651	7978.7
85.10146	5391.2
89.05981	10491.2
91.05446	5897.0
93.07009	24889.8
95.08568	48746.5
95.09169	2878.1
97.06493	4844.9
97.10122	13036.9
99.04431	2220.9
99.08072	7278.8
101.04232	3807.6
101.05997	8023.8
104.54806	1778.7
105.06997	18870.2
107.08563	30712.4
107.21535	1827.4
109.06497	4971.7
109.10141	40559.5
111.08052	7094.8
111.1169	7020.6
113.09573	2756.6
115.05791	4861.5
115.07571	4161.2
117.05456	4711.4
117.07032	2917.1
119.05129	1951.8
119.08572	20817.3
121.06533	3872.6
121.10123	27162.2
123.08057	8744.7
123.11697	25574.7
125.09635	6282.7
125.13248	2753.9
127.07593	2190.2
127.11189	3387.5
129.05452	5063.2
129.0705	2685.1
131.08588	7767.7
133.06461	2870.6
133.08574	4638.6
133.10126	22414.3
135.08046	6603.8
135.11708	21892.7
137.09645	6665.4
137.13284	12625.6
139.11212	5018.8
141.09117	2600.9
143.08618	5084.1
145.10124	12767.6
147.08037	2995.8
147.1169	16677.7
149.09613	10780.3
149.13263	17246.6
151.07579	1993.9
151.11197	5415.0
151.14842	6791.0
153.12776	4376.3
154.94418	1881.8
155.08659	2165.6
157.08633	11800.3
157.10149	8988.5
157.27223	1725.0
158.08961	4452.3
159.08067	2769.1
159.11685	14533.3
159.37309	1820.2
161.09654	4583.8
161.13251	17437.4
163.11183	4831.1
163.14815	17677.3
165.09192	4554.8
165.12805	5706.2
167.10689	5700.4
169.10254	5751.1
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171.11729	8268.0
173.09653	3778.2
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175.07596	1981.6
175.11226	3704.2
175.14766	11277.3
177.12718	4504.1
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179.1069	3589.3
179.14377	3392.5
181.10117	2025.9
181.12244	2466.1
183.11801	5655.8
185.1178	2409.1
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187.11243	2764.6
187.14867	12330.8
189.12767	5710.6
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191.14282	4569.6
191.17978	6219.7
193.12233	2724.2
195.11821	3371.6
195.75433	1808.6
197.132	4758.8
199.112	2856.8
199.14825	6604.4
201.12799	2723.8
201.16432	7874.9
203.14349	3239.2
203.17967	6950.7
205.15883	10563.9
207.13797	2672.0
209.13332	2989.0
209.15318	2889.5
211.14943	6617.1
213.12741	3477.5
213.16415	7563.1
215.14473	2287.3
215.18008	6227.2
217.12277	2340.7
217.15942	4630.1
217.19514	6283.8
219.17482	4292.9
219.21071	2057.1
221.15472	3670.5
223.17015	3761.5
225.1644	2950.0
227.18002	6430.2
229.15932	2631.9
229.19336	3996.1
231.13779	2560.7
231.17493	4668.5
231.21172	2462.9
233.15434	3265.7
233.19011	2908.7
237.1852	2307.6
239.14835	4645.1
239.17969	5119.1
240.15244	3125.7
241.196	3952.9
243.21204	2957.6
245.15486	2778.7
245.19125	3542.1
245.22754	3118.6
251.17842	2669.3
251.20142	2921.6
253.19781	2369.8
255.17546	3677.1
255.21167	3384.7
257.22818	2459.7
259.16968	4399.7
259.20679	3987.5
259.24176	3364.2
261.18674	2370.5
263.20132	3479.4
269.1915	4511.6
269.22757	2164.2
273.18533	5005.4
273.22092	2341.3
277.21924	4023.8
283.17072	2369.4
287.20218	3738.1
287.23431	3161.2
291.23306	4878.3
297.22159	2015.7
297.25989	2555.7
305.2496	2805.0
311.20264	4911.0
311.27408	4101.5
315.26727	5776.4
315.30273	2219.3
329.28439	4286.4
333.27863	3963.2
335.27554	2300.0
339.23334	2743.3
339.26788	10315.5
347.29599	10271.1
357.23676	2766.3
357.27979	30443.9
371.29504	8545.4
375.29089	6639.5
379.30313	4794.1
389.30511	11279.3
393.31586	3237.6
403.35858	3798.5
407.30038	12252.0
421.30411	9155.0
421.35623	4439.7
439.30881	44832.4
439.50641	5787.5
447.34961	2921.4
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HSB
PEPMASS=439.342419
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 4.0319; sirius atomic difference: 4H; buddy atomic difference: 4H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HSB
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HSB
SCANS=1798
ADDUCT=[M+H]+
EXACTMASS=438.33511912
FORMULA=N/A
SPLASH=splash10-053u-1954100000-b1685569515ed86d8730
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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80.34805	244.0
81.06596	200.0
81.69002	188.0
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91.05136	460.0
93.06603	328.0
94.0692	148.0
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101.10016	232.0
105.06794	128.0
105.09443	288.0
107.0857	460.0
107.09971	264.0
107.64484	180.0
108.5211	124.0
109.09821	664.0
111.03918	236.0
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117.06356	124.0
119.08451	316.0
120.08797	236.0
121.06641	224.0
121.1004	152.0
123.1169	416.0
125.09001	276.0
127.07433	260.0
130.30124	216.0
131.08136	264.0
131.30612	180.0
133.09892	1136.0
134.10443	176.0
135.07607	200.0
135.11691	284.0
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HSC
PEPMASS=439.354072
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 4.0436; sirius atomic difference: -1C, 4H, 2N, -1O; buddy atomic difference: -1C, 4H, 2N, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HSC
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HSC
SCANS=1799
ADDUCT=[M+H]+
EXACTMASS=438.34677151
FORMULA=N/A
SPLASH=splash10-000l-0664900000-75a46c094b632b8da3bf
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HSD
PEPMASS=439.357234
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 4.0467; sirius atomic difference: 4C, 4H, -3O; buddy atomic difference: 4C, 4H, -3O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HSD
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HSD
SCANS=1800
ADDUCT=[M+H]+
EXACTMASS=438.34993373
FORMULA=N/A
SPLASH=splash10-0079-0794600000-9cccf38d67c8be8459ca
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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877.86804	20.0
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1016.42609	20.0
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1933.76843	20.0
1947.20215	20.0
1947.4917	20.0
1979.59216	20.0
1982.22888	20.0
1995.87402	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HSE
PEPMASS=439.357774
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 4.0473; sirius atomic difference: 4C, 4H, -3O; buddy atomic difference: 4C, 4H, -3O); spectral match to CCMSLIB00010125928, "1,2,14,18,18-pentamethyl-8-(1-methylvinyl)-17-oxopentacyclo[11.8.0.0<2,10>.0<5 ,9>.0<14,19>]henicosane-5-carbaldehyde CollisionEnergy:205060" [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HSE
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HSE
SCANS=1801
ADDUCT=[M+H]+
EXACTMASS=438.350473741414
FORMULA=N/A
SPLASH=splash10-0a5a-2920000000-f4df0ee7f51e78b8db23
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
77.14668	2050.8
79.05451	19775.5
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83.04939	39911.2
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85.0651	8884.3
85.10146	6887.6
89.05989	22184.0
90.06351	3355.2
91.0544	21622.2
93.07005	79616.0
95.04923	12179.6
95.08569	111692.9
97.0648	12269.2
97.10131	20845.4
99.04446	2957.6
99.0808	16060.5
103.84352	1688.5
105.07007	63682.3
107.08569	109138.8
109.0649	15505.8
109.10139	113344.0
110.10469	3886.4
111.02605	2436.7
111.08053	13521.3
111.11691	11054.6
113.09613	5683.9
115.07546	2022.2
117.05482	5377.9
117.06991	12552.1
119.08581	73950.5
121.06499	6022.8
121.10139	77037.0
123.08052	13549.0
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125.05981	2345.9
125.09607	17117.8
127.07578	3968.2
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129.07022	4779.9
131.08574	30263.2
133.06438	2044.8
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134.08952	4682.8
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135.117	64822.0
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141.07062	2298.4
141.09164	5523.1
143.08557	16638.0
143.10651	3114.0
145.10141	49184.9
147.08067	6198.4
147.11707	81441.7
148.12025	4108.9
149.09637	53550.2
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151.11143	13396.8
151.14839	5824.3
153.09152	2146.8
153.12784	8327.1
155.08589	6388.1
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157.10161	28557.3
159.08078	3487.7
159.11729	51791.3
161.09686	7854.3
161.1328	45240.8
163.07587	2364.1
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163.1485	20816.1
163.76115	2019.5
165.09158	6313.4
165.12764	10859.9
167.10759	3101.1
169.10162	11998.4
169.12299	1961.4
171.11691	25196.1
173.09616	2440.6
173.13266	37809.6
174.1366	2558.5
175.01538	2470.1
175.07687	3098.7
175.11209	8806.1
175.14853	40826.8
177.11435	2754.5
177.1284	7537.1
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179.14375	6036.6
179.18001	3013.3
181.10112	4048.1
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183.11674	9960.5
185.09674	2431.6
185.13274	21066.1
187.11256	5330.9
187.14853	40907.2
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189.16415	20481.3
191.1075	3843.3
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195.11774	9292.3
195.13602	2208.5
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199.14839	25993.2
201.1281	6312.9
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203.17966	18948.0
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207.17513	4977.5
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215.14413	5941.2
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217.12422	2431.8
217.15994	10760.8
217.19514	6844.1
219.17447	5392.1
221.13341	3748.5
221.15378	2894.7
223.14819	6178.1
225.16396	11375.3
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227.19969	2949.9
229.15942	6548.7
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233.19083	6810.4
235.16994	5101.6
237.12805	2381.1
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237.18689	2635.9
239.14886	11291.0
239.17958	6064.8
240.1523	7407.1
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241.19638	6651.3
243.17529	4156.2
245.15302	2171.9
245.19043	5707.4
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283.16962	3635.5
283.20529	3786.6
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287.23804	2577.7
289.21585	3010.1
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299.23801	5125.4
301.25055	2434.6
313.25375	2408.7
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319.24313	2770.9
321.25781	4724.7
323.27423	4755.1
329.24863	4762.9
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339.26892	8584.5
347.29648	6921.8
357.28049	13821.7
365.28439	3112.6
371.29678	3780.3
375.29037	18019.1
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383.29102	2597.6
389.2966	2355.8
393.31647	5100.5
403.33789	4531.0
407.25397	3092.6
407.30353	20255.4
421.30579	11630.6
421.3475	25327.5
422.35568	3188.7
439.31262	19269.3
439.35721	29057.4
439.50479	3225.8
443.39139	2268.1
447.34531	3557.8
461.82938	2475.3
END IONS

BEGIN IONS
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
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FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
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SPECTRUMID=GNPS2LIB00000009HSF
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HSF
SCANS=1802
ADDUCT=[M+H]+
EXACTMASS=438.35083003
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MS2_EXPLAINED_INTENSITY=N/A
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IONIZATION=ESI
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END IONS

BEGIN IONS
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CHARGE=1
MSLEVEL=2
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COLLISION_ENERGY=30.0
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FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 4.0681; sirius atomic difference: 1C, 8H, -1O; buddy atomic difference: 1C, 8H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HSG
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HSG
SCANS=1803
ADDUCT=[M+H]+
EXACTMASS=438.371331591797
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SPLASH=splash10-000j-1619300000-ef1010b02e7333a58dce
MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Thermo
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237.22234	842.5
241.21628	435.1
247.20612	151.8
247.24266	403.2
249.222	620.4
251.23753	866.2
255.11546	136.6
255.23164	435.4
261.25909	323.6
265.25314	720.1
279.23184	190.0
279.26755	229.8
283.26511	255.2
293.24802	227.5
303.30563	3479.5
306.76895	124.5
313.28967	935.6
321.31625	5973.9
329.28497	476.9
331.30051	5806.7
339.32913	286.5
340.20795	159.3
340.89258	139.4
347.29605	1996.8
349.31113	17501.0
354.92902	169.6
367.27716	151.8
367.32184	12392.7
382.34848	267.4
383.13635	195.2
385.3324	12451.5
391.3616	243.7
403.35889	929.5
421.36996	3536.3
424.25266	137.3
430.35745	134.7
438.37793	1251.8
439.24429	535.0
439.3045	875.9
439.37555	12553.4
439.42368	1691.9
440.39188	356.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HSH
PEPMASS=439.378077
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=38.3333
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 4.0676; sirius atomic difference: 1C, 8H, -1O; buddy atomic difference: 1C, 8H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HSH
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HSH
SCANS=1804
ADDUCT=[M+H]+
EXACTMASS=438.370776897303
FORMULA=N/A
SPLASH=splash10-00lj-9602200000-66b927e2c97428986393
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
53.03892	3154.2
55.01809	4529.4
55.05212	2527.6
55.05456	40482.2
57.03363	10061.9
57.07016	50044.9
61.03894	2530.2
65.03855	3018.0
67.05437	62388.4
69.06998	82337.6
69.80633	2485.6
71.04906	10110.2
71.08558	34089.4
73.06467	2862.1
79.05424	24779.3
81.06992	113777.7
83.04905	7523.4
83.08556	66995.1
85.06464	10107.1
85.10136	17049.5
85.49095	2450.1
87.91172	2430.1
91.0545	15278.1
93.07	46332.4
95.04919	4513.6
95.08563	127885.5
97.0649	16351.3
97.09536	3786.0
97.10133	63811.3
99.04368	3375.5
99.08051	4798.7
101.05962	4456.1
105.07017	16930.6
107.08559	43466.3
109.06487	4485.8
109.1012	76072.6
111.04383	4477.1
111.08036	11049.7
111.11673	30746.7
113.0586	3820.0
113.09624	3289.0
115.07504	3413.0
117.06982	4711.9
119.0855	15879.7
121.10123	62058.4
123.08018	7219.3
123.11684	36977.0
125.09603	8561.1
125.13287	12736.7
131.08525	7014.0
133.10112	16305.9
135.08052	2900.7
135.11671	48270.1
137.09587	9210.5
137.13254	15338.4
139.11111	4684.5
141.12735	2580.2
145.10138	4994.8
147.11702	16905.6
149.09615	2624.0
149.13258	26519.9
151.11176	8780.1
151.14784	8825.8
153.1281	4275.5
159.11707	5759.9
161.13242	15178.6
163.14839	14664.4
165.12721	5882.6
165.16521	2859.3
167.14297	5760.1
175.14758	8685.5
177.16341	6649.6
177.68384	2509.0
179.14301	4413.6
179.18031	2656.2
183.1741	5490.7
189.16313	6269.8
191.1424	2799.2
191.17926	7042.4
203.17894	7122.1
205.19499	4908.7
207.17354	4287.6
209.18864	3254.6
217.19522	3939.2
219.21065	3520.0
221.19055	4793.2
221.73289	2367.3
231.21127	3017.7
235.20552	4242.3
249.22118	3687.2
275.27362	3205.8
277.2518	3155.0
291.23126	2913.1
301.28976	5621.0
319.29883	8357.0
329.2858	4197.0
329.32059	3869.1
333.27554	3521.4
343.33624	4769.6
347.29504	20586.9
347.33139	3729.1
357.35135	5718.0
361.30988	2637.7
361.34756	19986.0
371.33075	8776.3
375.28851	16267.9
375.36176	10155.4
377.06339	2695.0
379.35947	22880.0
385.34723	11315.8
389.34131	79055.6
392.16769	2585.2
403.35684	58370.8
407.35297	39760.1
421.36652	4451.6
439.33774	116431.4
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HSI
PEPMASS=439.393269
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 4.0828; buddy atomic difference: 5C, 8H, -4O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HSI
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HSI
SCANS=1805
ADDUCT=[M+H]+
EXACTMASS=438.38596907
FORMULA=N/A
SPLASH=splash10-000i-1952600000-c88f348d1974cb5dbb1c
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
81.07108	97.0
83.08456	18.0
87.04054	28.0
92.07449	34.0
95.08592	21.0
97.09943	59.0
103.12283	40.0
105.07298	25.0
109.09895	50.0
111.07754	23.0
111.11326	26.0
115.03985	22.0
116.9933	21.0
118.07549	22.0
119.08452	25.0
121.10099	77.0
123.11706	132.0
123.30843	17.0
127.04034	31.0
127.11411	17.0
131.08803	26.0
135.11757	118.0
136.98763	18.0
137.13507	108.0
147.11497	40.0
148.12505	32.0
149.13373	198.0
150.13545	19.0
153.02271	28.0
155.00032	25.0
159.11592	74.0
161.13072	81.0
162.13829	25.0
163.14473	37.0
164.14935	52.0
165.08894	31.0
165.13347	21.0
165.16153	51.0
171.11407	16.0
173.12285	14.0
174.98651	21.0
177.16101	25.0
179.10201	14.0
180.07672	18.0
181.08704	22.0
185.12682	26.0
187.12984	20.0
187.15024	18.0
188.15178	26.0
189.16136	25.0
191.10385	17.0
191.16675	27.0
193.15617	30.0
193.19525	28.0
195.16379	32.0
201.13959	22.0
201.17014	70.0
203.1738	46.0
204.18275	21.0
205.1192	23.0
205.19707	92.0
205.47833	30.0
207.03265	32.0
207.18121	36.0
211.15204	35.0
215.18362	46.0
216.18394	44.0
217.18727	38.0
219.16522	60.0
219.21536	100.0
221.15288	12.0
225.16087	23.0
231.20845	43.0
233.18565	36.0
233.22481	72.0
235.19614	20.0
238.14836	37.0
241.1983	18.0
243.21458	15.0
247.21971	17.0
249.11671	17.0
256.21408	17.0
258.0351	18.0
260.12473	26.0
264.1557	14.0
267.2049	17.0
269.13254	26.0
275.22864	12.0
283.22305	20.0
296.33969	25.0
297.26089	30.0
298.2688	24.0
299.20636	22.0
301.27826	34.0
315.27966	32.0
316.27011	21.0
327.29913	21.0
329.28796	25.0
339.13062	18.0
339.18576	17.0
339.85635	16.0
339.9393	14.0
345.26379	17.0
347.29727	20.0
352.67767	38.0
355.30276	36.0
374.30923	32.0
375.20563	18.0
379.1861	22.0
379.33502	16.0
389.70892	22.0
397.34976	18.0
398.20859	17.0
399.19415	12.0
399.26044	37.0
405.40005	30.0
417.32669	30.0
418.22443	12.0
419.38309	16.0
420.42166	16.0
421.37906	78.0
422.36948	43.0
423.24686	25.0
423.3226	30.0
437.15256	18.0
437.23013	51.0
437.29916	24.0
437.37186	26.0
437.74908	34.0
438.00311	12.0
438.21567	19.0
438.2677	15.0
438.31686	22.0
439.18866	28.0
439.25061	30.0
439.39438	295.0
439.4465	28.0
440.29376	21.0
440.39096	115.0
440.70502	12.0
441.30139	122.0
441.37335	85.0
441.42276	24.0
442.27206	25.0
442.306	41.0
443.33521	13.0
443.35709	22.0
460.27106	22.0
481.75922	18.0
482.28857	17.0
500.31393	28.0
534.15979	35.0
633.44769	19.0
675.48682	16.0
713.41962	19.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HSJ
PEPMASS=440.373605
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 5.0631; sirius atomic difference: 7H, 1N, -1O; buddy atomic difference: 7H, 1N, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HSJ
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HSJ
SCANS=1806
ADDUCT=[M+H]+
EXACTMASS=439.366305358852
FORMULA=N/A
SPLASH=splash10-0ab9-2901300000-192149daf1f4681ca779
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
81.07014	10746.4
83.08575	9493.3
85.06476	3457.4
87.08057	1631.3
93.07011	6379.3
95.04928	2350.4
95.08563	29851.1
97.0649	3977.6
97.10128	8788.6
105.06995	2391.7
107.0857	12319.3
109.06482	10467.9
109.09547	962.0
109.10124	45187.8
111.11694	6241.9
119.08569	5202.4
121.10112	15910.3
123.08044	9405.6
123.11693	25286.6
124.66581	1749.4
125.09621	2169.4
127.11184	3070.4
133.10152	5104.7
135.08075	1957.6
135.11703	15801.0
137.09625	4833.0
137.1324	16126.0
139.07599	2200.8
139.11169	2571.0
147.1172	6968.3
149.13252	11433.1
151.07573	1921.1
151.11194	3582.6
151.14842	13310.7
153.1277	3895.1
154.5712	1897.8
159.11714	3542.1
161.1321	4869.1
163.1116	3518.2
163.14832	10175.9
165.16382	2880.5
173.13252	3473.5
175.1483	6126.6
175.4073	1812.2
177.12712	1831.5
177.16397	18328.4
179.10721	2524.3
181.12248	2186.0
187.14857	2635.3
187.55069	1788.1
191.1431	2088.4
191.16389	1868.2
191.17964	11637.2
203.17955	2222.9
205.19464	3619.2
211.56183	1859.0
319.30154	1881.2
329.2858	3509.5
347.29306	2112.8
359.33148	8951.7
363.32513	12671.3
377.34103	11619.9
387.32697	16355.8
405.33679	76294.3
423.34738	24615.6
437.59488	1862.3
440.33389	3911.5
440.42377	3421.5
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HSK
PEPMASS=440.374132
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 5.0636; sirius atomic difference: 7H, 1N, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HSK
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HSK
SCANS=1807
ADDUCT=[M+H]+
EXACTMASS=439.366831837382
FORMULA=N/A
SPLASH=splash10-05fs-3900000000-f1d670d8d57de3d349c5
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
53.40224	804.4
54.30765	874.4
55.0548	3500.0
57.07043	5225.0
58.07379	1046.1
59.04967	3171.0
61.75423	1097.5
67.05463	4387.8
69.03389	1367.0
69.07028	10375.6
70.48357	1028.7
71.04948	1231.4
71.08593	3321.0
72.08932	1020.6
73.06516	8306.8
79.37244	981.5
81.07017	10411.9
83.04941	2273.3
83.08575	10437.2
84.08102	5064.7
85.02851	3431.4
85.06497	5239.7
86.52401	1131.2
87.04423	2130.2
89.05743	1205.2
89.05981	5518.1
90.97673	2776.7
93.07005	5130.2
94.07307	1115.2
95.04903	1195.8
95.08571	17270.3
97.06503	5594.3
97.10134	6242.4
99.04447	1442.3
99.08056	7636.6
99.74677	1023.3
100.08839	1821.3
105.00542	1294.7
105.06996	2721.5
107.08575	13076.2
109.10146	35266.5
109.10532	1434.5
110.1048	3095.8
111.08073	2016.1
111.11718	3513.0
113.05981	3368.6
113.36012	1332.2
119.08588	6261.2
121.10152	18555.1
122.10483	2197.5
123.08073	13630.3
123.11713	22695.7
124.12066	3000.9
125.09652	8401.3
126.09991	1364.9
127.07556	1493.7
127.11221	6736.5
133.08652	1340.7
133.10135	5478.3
133.5087	1271.1
135.11719	11615.8
136.12065	1453.4
137.09659	4836.0
137.133	5573.4
139.11227	4718.0
141.09151	11255.6
143.10722	2580.5
145.10138	2626.9
147.11716	8680.8
148.64978	1381.3
149.09628	2545.6
149.13287	21908.0
150.13599	3044.3
151.07564	2569.3
151.11226	1956.2
151.1485	5640.5
153.12764	2506.1
155.01039	1861.0
155.10706	1970.6
159.11707	2631.0
161.13263	6084.0
163.11197	2631.9
163.14841	6902.2
164.1516	1273.9
165.09142	15120.4
165.12778	3777.4
165.16428	2888.7
166.09465	2814.0
167.07077	1648.8
167.14326	1578.2
173.13307	1555.7
175.14861	3976.3
177.16426	4498.5
179.14322	2466.3
181.12245	2024.3
183.13885	1373.7
187.1487	3444.0
188.15237	1532.4
189.16431	6816.8
191.1069	1735.2
191.1797	6734.9
192.11035	1316.0
193.1591	1529.5
199.13383	1429.9
203.17996	3774.8
205.12251	3743.3
205.15878	1692.2
205.19612	1424.2
207.17435	1133.3
211.69478	1106.3
219.30403	1410.8
223.16968	1789.5
225.18481	1545.2
229.19548	2069.8
231.21104	4887.7
249.22215	1314.7
265.21716	1348.7
273.11948	1163.8
310.97272	1221.1
329.28378	2076.3
347.29556	2708.3
369.31732	1575.9
387.32593	1985.2
405.33777	8386.4
408.58701	1269.9
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HSL
PEPMASS=440.444955
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 5.1345; sirius atomic difference: 1C, 15H, 1B, -2O; buddy atomic difference: 2C, 15H, 1N, -3O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HSL
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HSL
SCANS=1808
ADDUCT=[M+H]+
EXACTMASS=439.43765486
FORMULA=N/A
SPLASH=splash10-0006-0563900000-7b79073a5e1a8d870d56
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
87.12664	60.0
95.04671	236.0
95.08109	196.0
97.06351	404.0
97.09998	84.0
104.53631	20.0
107.08344	196.0
109.0989	296.0
111.11877	432.0
115.07854	212.0
121.10114	256.0
122.1008	192.0
123.11861	252.0
124.11687	180.0
125.05328	176.0
125.12888	144.0
126.279	20.0
131.00945	20.0
133.06766	292.0
133.10258	244.0
135.08185	228.0
135.11188	76.0
137.09952	308.0
138.27054	176.0
140.12582	308.0
141.04984	192.0
141.08899	296.0
142.10008	152.0
143.071	224.0
143.09882	196.0
147.08173	288.0
147.11661	204.0
148.99501	64.0
149.09209	200.0
149.13011	460.0
151.07701	184.0
151.30435	160.0
154.11972	160.0
155.15308	56.0
157.10056	232.0
159.11658	448.0
160.10239	180.0
161.13287	448.0
162.10283	192.0
162.13881	64.0
162.30086	104.0
163.10979	260.0
163.14787	196.0
164.14479	208.0
165.16644	316.0
166.08368	244.0
167.10492	200.0
167.1409	300.0
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1840.76025	104.0
1906.72729	20.0
1958.59656	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HSM
PEPMASS=441.144409
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 5.8339; buddy atomic difference: -22H, 2N) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HSM
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HSM
SCANS=1809
ADDUCT=[M+H]+
EXACTMASS=440.137109179688
FORMULA=N/A
SPLASH=splash10-0089-0024921000-0af874199a3501211a5d
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
121.20972	4.0
126.08346	11.0
126.9732	19.2
128.3577	14.1
129.11368	81.8
130.13582	162.2
131.16211	21.3
132.24449	20.2
133.17917	12.0
134.10811	20.8
135.20917	7.2
136.13882	29.6
139.18671	43.9
140.03793	31.8
141.075	36.2
142.18478	53.5
143.18147	64.3
145.10443	44.0
146.09489	40.8
147.16815	288.8
148.04475	24.4
149.22568	11.1
150.14484	22.5
151.16713	36.8
152.14569	56.2
153.1088	40.3
154.15817	77.8
155.09601	50.1
156.0963	12.9
157.09412	92.9
158.15385	65.9
159.12134	100.8
160.13878	43.2
161.05934	11.5
162.20387	23.7
163.09796	23.2
164.12219	42.6
165.18167	58.0
166.19521	20.6
167.14012	51.9
168.01334	43.6
169.17535	219.0
170.08347	102.6
171.15018	96.2
172.19925	53.2
173.22141	63.8
174.29575	50.5
175.12007	489.6
176.08946	94.5
177.26704	33.6
178.20612	12.5
179.18143	19.3
180.18587	44.5
181.09537	117.1
182.13861	5.6
183.13565	170.6
184.16525	58.9
185.1973	130.5
186.24335	49.2
187.11258	94.4
188.2321	40.3
189.12334	88.1
190.25806	11.7
191.11627	152.8
192.20316	42.4
193.11462	42.1
194.17577	22.0
195.10251	113.1
196.33478	37.0
197.13315	291.9
198.24542	110.3
199.24646	244.9
200.04932	105.6
201.15291	285.0
202.18723	67.5
203.15619	141.9
204.18655	112.2
205.17537	118.3
206.10425	34.5
206.98813	29.9
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211.21805	59.5
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214.11156	117.6
215.15695	71.4
216.14284	73.7
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219.14859	139.3
220.16483	18.2
221.13722	14.9
222.4102	31.7
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224.33432	67.3
225.13303	458.9
226.19501	185.4
227.17487	467.9
228.22415	170.0
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230.15681	149.3
231.11462	582.7
232.17499	193.0
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236.09482	47.5
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238.1698	88.3
239.19275	86.5
240.21304	106.8
241.13541	188.4
242.2157	70.8
243.27637	213.7
244.21729	228.0
245.35248	119.1
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248.11566	318.8
249.17441	184.3
250.22064	135.1
251.17612	135.8
252.42258	117.0
253.09946	219.4
254.2146	190.7
255.24176	255.3
256.21201	173.7
257.24268	137.9
258.26035	145.5
259.11267	201.9
260.18335	182.4
261.22153	171.8
262.15771	93.3
263.11896	921.7
264.26926	176.5
265.11472	154.6
265.95886	64.5
267.22968	466.9
268.25861	131.1
269.13089	167.7
270.27817	130.6
271.30554	27.2
272.28696	601.8
273.44217	123.2
274.22684	151.2
275.4324	89.1
276.27383	293.2
277.34714	176.2
278.19904	63.0
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280.16919	222.9
281.18484	187.7
282.33905	164.7
283.26343	263.0
284.34451	186.5
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286.1922	206.9
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291.15347	153.1
292.31848	136.1
293.27765	139.9
294.17914	594.4
295.11703	279.0
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298.15689	167.9
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300.15829	388.7
301.21133	170.4
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303.29913	353.0
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305.26871	143.5
306.19156	189.0
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308.24161	138.5
309.12534	167.1
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311.26782	332.3
312.09189	295.3
313.22409	537.5
314.1524	263.1
315.26022	113.3
316.25812	111.4
317.53012	258.6
318.33603	269.4
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320.38428	152.3
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322.23495	375.3
323.2803	204.1
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325.30466	344.1
326.26532	540.5
327.32361	341.5
328.26562	448.3
329.28589	237.1
330.33029	125.0
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332.45276	177.6
333.48026	65.6
334.22458	157.3
335.20099	216.1
336.12161	139.1
337.25443	176.4
338.21664	199.0
339.40823	285.3
340.74789	2924.4
341.62759	163.2
342.2955	175.4
343.33197	136.1
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345.37152	171.6
346.36063	155.2
347.29468	167.7
348.24466	291.5
349.32855	316.1
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351.16055	289.1
352.15375	236.8
353.27289	277.4
354.33368	179.4
355.29675	308.6
356.21487	326.9
357.25906	129.9
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359.38788	301.6
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362.36462	532.6
363.29895	301.1
364.23398	309.3
365.21552	200.2
366.34378	296.1
367.16745	313.0
367.97467	476.6
369.07367	562.6
370.05139	733.7
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372.22409	212.9
373.48993	267.3
374.40866	137.8
375.30612	388.9
376.27197	849.7
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378.2579	319.8
379.30103	382.2
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381.27118	653.5
382.30911	907.0
383.35934	1097.2
384.23801	749.5
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387.22339	356.5
388.34995	344.0
389.53436	443.6
390.23666	273.1
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392.32727	353.3
393.36557	520.5
394.21591	594.8
395.28976	1372.7
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399.30295	338.5
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401.30762	657.6
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409.37271	878.1
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414.36069	431.6
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416.30106	883.5
417.39676	860.1
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420.28955	540.7
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422.30804	4047.5
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425.13214	974.6
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508.32968	112.8
510.17172	204.7
511.0976	65.7
512.31195	109.4
513.4566	163.4
514.87225	90.1
515.87909	96.3
517.21411	130.5
517.93054	214.5
518.96021	72.4
520.38837	11.5
521.26514	293.9
522.24762	292.8
523.44165	231.1
524.36237	113.3
525.35522	74.2
526.198	109.4
527.29218	92.0
528.70282	117.4
529.58289	109.5
530.64514	139.0
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532.35913	56.9
533.57379	114.9
534.47455	75.6
535.28821	27.2
537.23425	206.3
538.33514	181.9
539.36127	62.8
540.31079	186.2
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544.00494	135.5
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556.92157	77.0
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560.41748	161.5
561.44702	304.7
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563.27203	20.8
564.38574	92.0
565.46234	86.6
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567.33356	86.5
568.53937	184.8
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572.33771	145.1
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576.47943	126.4
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578.30139	172.6
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580.24951	76.4
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602.56152	107.7
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638.51941	108.6
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645.53375	37.6
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648.3855	68.3
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653.41034	97.1
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657.22528	42.4
658.39807	441.2
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662.47766	95.7
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666.39032	110.4
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671.4563	18.5
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676.51257	56.4
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722.4671	16.5
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725.47125	50.2
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727.63245	26.3
729.31207	6.1
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737.40167	7.5
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740.4585	18.8
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744.32855	31.7
745.49323	3.3
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750.508	108.8
751.26904	1519.0
752.24854	949.3
753.36499	158.9
754.54352	36.1
755.53394	12.4
757.61914	13.0
760.36511	47.0
761.55103	24.3
763.28119	25.1
764.33789	10.0
765.40491	60.8
766.44196	129.4
767.58356	49.1
768.52545	48.1
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770.35352	17.7
773.52338	6.5
774.54126	13.7
775.52667	10.5
776.58435	18.8
777.33734	38.1
778.37061	17.4
779.59686	27.4
780.39252	184.0
781.61383	145.8
782.41614	32.2
783.45752	79.9
786.44269	22.3
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791.6142	11.2
792.58997	22.5
793.47717	32.8
795.39221	18.5
796.29297	21.2
805.36877	8.3
806.51263	5.8
807.45782	7.1
808.37622	2.5
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812.68573	6.1
816.52722	12.2
827.74847	22.6
828.46783	3.4
829.74695	7.2
830.6048	15.1
833.45288	10.6
838.26093	13.6
839.50922	11.5
844.7027	18.1
845.96631	3.0
851.37268	4.5
857.55695	55.4
858.50952	53.1
859.57477	25.1
860.56934	6.9
862.77258	6.2
864.70422	8.9
871.70435	5.5
872.4035	6.7
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HSN
PEPMASS=441.32268
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 6.0122; sirius atomic difference: -1C, 2H, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HSN
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HSN
SCANS=1810
ADDUCT=[M+H]+
EXACTMASS=440.31538046
FORMULA=N/A
SPLASH=splash10-0006-1977800000-64e435b25d9c7b35e63d
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=32.0
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SEQ=*..*
IONMODE=Positive
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
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SPECTRUMID=GNPS2LIB00000009HSO
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HSO
SCANS=1811
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HSP
PEPMASS=441.336161
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 6.0257; buddy atomic difference: 3C, 2H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HSP
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HSP
SCANS=1812
ADDUCT=[M+H]+
EXACTMASS=440.32886091
FORMULA=N/A
SPLASH=splash10-0006-0565900000-eafd68fbd6fb9e796cbb
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HSQ
PEPMASS=441.336278
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 6.0258; sirius atomic difference: 3C, 2H, -2O; buddy atomic difference: 3C, 2H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HSQ
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HSQ
SCANS=1813
ADDUCT=[M+H]+
EXACTMASS=440.32897845
FORMULA=N/A
SPLASH=splash10-0006-0664900000-0ab940d8cc6100ea862d
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HSR
PEPMASS=441.336604
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 6.0261; buddy atomic difference: 3C, 2H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HSR
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HSR
SCANS=1814
ADDUCT=[M+H]+
EXACTMASS=440.32930409
FORMULA=N/A
SPLASH=splash10-006x-0685900000-560060a1da7ceb311b71
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HSS
PEPMASS=441.336959
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 6.0265; sirius atomic difference: 3C, 2H, -2O; buddy atomic difference: 3C, 2H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HSS
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HSS
SCANS=1815
ADDUCT=[M+H]+
EXACTMASS=440.32965924
FORMULA=N/A
SPLASH=splash10-006x-0575900000-483e693f9f0e417bcc7a
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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1950.7594	20.0
1981.65625	176.0
1994.32275	60.0
END IONS

BEGIN IONS
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 6.0277; sirius atomic difference: -3C, 2H, 4N, -1O; buddy atomic difference: 3C, 2H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HST
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HST
SCANS=1816
ADDUCT=[M+H]+
EXACTMASS=440.33090792
FORMULA=N/A
SPLASH=splash10-0006-0554900000-90e372063a5e37da929f
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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1952.01294	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HSU
PEPMASS=441.35759
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 6.0471; sirius atomic difference: 6H; buddy atomic difference: 6H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HSU
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HSU
SCANS=1817
ADDUCT=[M+H]+
EXACTMASS=440.35028972168
FORMULA=N/A
SPLASH=splash10-0a73-3539400000-ded29510afa9035dba40
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
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225.14571	29.3
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229.04959	9.0
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231.20229	14.7
233.18961	77.1
233.22514	297.6
233.26826	16.7
235.00349	30.0
235.20499	160.2
235.23396	71.6
235.27013	7.1
237.17874	24.5
239.00566	32.3
243.20593	133.6
243.2807	32.0
245.22552	224.0
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246.23442	47.1
247.2334	32.3
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252.2085	117.3
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261.96405	40.4
263.23532	667.0
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266.19113	10.1
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271.20261	60.1
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271.68872	17.0
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275.22684	51.5
277.25165	271.3
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281.60828	17.1
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282.54266	14.4
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287.19122	92.0
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289.25049	27.5
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351.30362	108.8
359.32797	1372.6
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377.77704	40.0
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387.32446	3148.3
387.41864	15.6
387.62061	14.4
387.82602	24.4
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388.19714	47.8
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390.02759	50.1
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392.31796	58.5
392.3454	18.0
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395.35037	134.2
395.82327	93.4
397.29376	23.1
398.74292	19.4
399.31952	16.0
403.13779	63.9
405.10818	55.0
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405.43683	11.2
406.33554	76.7
406.50269	29.4
411.24069	44.1
413.33221	34.6
423.30551	221.1
423.34131	407.2
424.35526	80.2
441.11923	51.2
441.20193	152.5
441.29688	3958.8
441.3649	309.6
441.4527	6.1
441.48727	76.3
441.56625	34.5
441.70847	5.1
442.03775	59.5
442.08859	34.1
442.2074	22.7
442.29456	595.3
442.5567	8.2
442.6026	9.2
442.65042	17.1
446.42416	21.1
458.61664	12.2
571.09088	21.0
592.47986	38.2
626.23016	66.3
695.71948	8.1
830.80347	11.1
853.51727	143.5
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HSV
PEPMASS=441.363408
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 6.0529; sirius atomic difference: -1C, 6H, 2N, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HSV
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HSV
SCANS=1818
ADDUCT=[M+H]+
EXACTMASS=440.35610848
FORMULA=N/A
SPLASH=splash10-006x-0775900000-1ef1abd9b045d65cbb7d
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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1955.54175	20.0
1994.24744	20.0
1996.26331	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HSW
PEPMASS=441.368675
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 6.0582; sirius atomic difference: -1C, 6H, 2N, -1O; buddy atomic difference: -1C, 6H, 2N, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HSW
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HSW
SCANS=1819
ADDUCT=[M+H]+
EXACTMASS=440.36137463
FORMULA=N/A
SPLASH=splash10-0006-0695800000-6d599c997a4d880fe3aa
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
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PEPMASS=441.369883
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 6.0594; sirius atomic difference: 4C, 6H, -3O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HSX
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HSX
SCANS=1820
ADDUCT=[M+H]+
EXACTMASS=440.36258329
FORMULA=N/A
SPLASH=splash10-006x-0795800000-35443d21b53c09eb587e
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HSY
PEPMASS=441.37005
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 6.0595; sirius atomic difference: 4C, 6H, -3O; buddy atomic difference: -1C, 6H, 2N, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HSY
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HSY
SCANS=1821
ADDUCT=[M+H]+
EXACTMASS=440.36274966
FORMULA=N/A
SPLASH=splash10-0596-0693800000-4578ba8bdc094fda85ad
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
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PEPMASS=441.370225
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 6.0597; sirius atomic difference: 4C, 6H, -3O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HSZ
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HSZ
SCANS=1822
ADDUCT=[M+H]+
EXACTMASS=440.36292482
FORMULA=N/A
SPLASH=splash10-0006-0675900000-ff8f0430bb178e163962
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=33.0
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FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 6.0599; sirius atomic difference: 4C, 6H, -3O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
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SPECTRUMID=GNPS2LIB00000009HT0
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HT0
SCANS=1823
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HT1
PEPMASS=441.370861
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 6.0604; sirius atomic difference: 4C, 6H, -3O; buddy atomic difference: 4C, 6H, -3O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HT1
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HT1
SCANS=1824
ADDUCT=[M+H]+
EXACTMASS=440.36356077
FORMULA=N/A
SPLASH=splash10-0006-1795800000-dfb1585a139c26bed46d
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HT2
PEPMASS=441.370871
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 6.0604; sirius atomic difference: 4C, 6H, -3O; buddy atomic difference: 4C, 6H, -3O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HT2
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HT2
SCANS=1825
ADDUCT=[M+H]+
EXACTMASS=440.36357074
FORMULA=N/A
SPLASH=splash10-0006-0796800000-5b4f91efb9c0ee9f7d0f
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HT4
PEPMASS=441.371152
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 6.0607; sirius atomic difference: 4C, 6H, -3O; buddy atomic difference: 4C, 6H, -3O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HT4
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HT4
SCANS=1827
ADDUCT=[M+H]+
EXACTMASS=440.36385179
FORMULA=N/A
SPLASH=splash10-0006-0962800000-05b7b2143f470706906d
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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585.31293	19.0
596.40814	14.0
601.34802	21.0
763.35968	14.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HT5
PEPMASS=441.37117
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 6.0607; sirius atomic difference: 4C, 6H, -3O; buddy atomic difference: 4C, 6H, -3O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HT5
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HT5
SCANS=1828
ADDUCT=[M+H]+
EXACTMASS=440.3638699
FORMULA=N/A
SPLASH=splash10-0006-0694800000-b87a556f005a47a3e188
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HT6
PEPMASS=441.371437
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 6.0609; sirius atomic difference: 4C, 6H, -3O; buddy atomic difference: 4C, 6H, -3O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HT6
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HT6
SCANS=1829
ADDUCT=[M+H]+
EXACTMASS=440.36413722
FORMULA=N/A
SPLASH=splash10-0006-0675900000-9a22fa52dda884f763da
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HT7
PEPMASS=441.371465
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 6.061; sirius atomic difference: 4C, 6H, -3O; buddy atomic difference: 4C, 6H, -3O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HT7
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HT7
SCANS=1830
ADDUCT=[M+H]+
EXACTMASS=440.36416485
FORMULA=N/A
SPLASH=splash10-0006-0685900000-ab5fbc440d6a0e653c23
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HT8
PEPMASS=441.37145
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 6.0609; sirius atomic difference: 4C, 6H, -3O; buddy atomic difference: 4C, 6H, -3O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HT8
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HT8
SCANS=1831
ADDUCT=[M+H]+
EXACTMASS=440.36414953
FORMULA=N/A
SPLASH=splash10-0006-0674900000-8017e1aa9b7a29dab36b
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HT9
PEPMASS=441.371513
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 6.061; sirius atomic difference: 4C, 6H, -3O; buddy atomic difference: 4C, 6H, -3O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HT9
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HT9
SCANS=1832
ADDUCT=[M+H]+
EXACTMASS=440.36421291
FORMULA=N/A
SPLASH=splash10-006x-0894800000-8848d738a72543cc3bad
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HTA
PEPMASS=441.371623
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 6.0611; sirius atomic difference: 4C, 6H, -3O; buddy atomic difference: 4C, 6H, -3O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HTA
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HTA
SCANS=1833
ADDUCT=[M+H]+
EXACTMASS=440.36432252
FORMULA=N/A
SPLASH=splash10-0596-0894700000-6f30dd3ea66a44024878
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INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HTB
PEPMASS=441.37164
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 6.0611; sirius atomic difference: 4C, 6H, -3O; buddy atomic difference: 4C, 6H, -3O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HTB
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HTB
SCANS=1834
ADDUCT=[M+H]+
EXACTMASS=440.36433962
FORMULA=N/A
SPLASH=splash10-0006-0894700000-caf55a17283cbfeb7a07
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HTC
PEPMASS=441.371671
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 6.0612; sirius atomic difference: 4C, 6H, -3O; buddy atomic difference: 4C, 6H, -3O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HTC
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HTC
SCANS=1835
ADDUCT=[M+H]+
EXACTMASS=440.36437127
FORMULA=N/A
SPLASH=splash10-0006-0674900000-92ea4bbdb2c33cc207c7
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
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PEPMASS=441.371782
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 6.0613; sirius atomic difference: 4C, 6H, -3O; buddy atomic difference: 4C, 6H, -3O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HTD
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HTD
SCANS=1836
ADDUCT=[M+H]+
EXACTMASS=440.36448194
FORMULA=N/A
SPLASH=splash10-0006-0563900000-fabe42817fca92f92883
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HTE
PEPMASS=441.371718
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=33.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 6.0612; sirius atomic difference: 4C, 6H, -3O; buddy atomic difference: 4C, 6H, -3O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HTE
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HTE
SCANS=1837
ADDUCT=[M+H]+
EXACTMASS=440.36441783
FORMULA=N/A
SPLASH=splash10-0j4l-1973300000-ac3ed07a26247512c714
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HTF
PEPMASS=441.372018
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 6.0615; sirius atomic difference: 4C, 6H, -3O; buddy atomic difference: 4C, 6H, -3O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HTF
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HTF
SCANS=1838
ADDUCT=[M+H]+
EXACTMASS=440.36471765
FORMULA=N/A
SPLASH=splash10-0006-0654900000-178cf83c440d1d7e9218
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HTG
PEPMASS=441.372023
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 6.0615; sirius atomic difference: 4C, 6H, -3O; buddy atomic difference: 4C, 6H, -3O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HTG
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HTG
SCANS=1839
ADDUCT=[M+H]+
EXACTMASS=440.36472309
FORMULA=N/A
SPLASH=splash10-0006-0453900000-f39997bea21b0791a254
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HTH
PEPMASS=441.372181
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 6.0617; sirius atomic difference: 4C, 6H, -3O; buddy atomic difference: 4C, 6H, -3O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HTH
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HTH
SCANS=1840
ADDUCT=[M+H]+
EXACTMASS=440.36488073
FORMULA=N/A
SPLASH=splash10-00dl-0951700000-db490c4d8ab2ca76aeb3
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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859.52863	21.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HTI
PEPMASS=441.372437
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 6.0619; sirius atomic difference: 4C, 6H, -3O; buddy atomic difference: 4C, 6H, -3O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HTI
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HTI
SCANS=1841
ADDUCT=[M+H]+
EXACTMASS=440.365136523438
FORMULA=N/A
SPLASH=splash10-00di-0131900000-bb5cd9cc4b29b488e7e7
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Orbitrap Fusion
IONIZATION=ESI
CHROMATOGRAPHY=LC
121.83095	5871.0
128.36215	6567.7
139.2504	8012.9
141.32358	7152.6
147.11623	7873.7
173.41167	75981.2
189.16383	12102.3
197.28471	7498.4
203.1786	33358.6
206.77394	8932.7
219.17419	13573.7
221.18967	168632.3
222.19273	26331.8
227.17946	9206.3
229.19293	12105.0
243.80396	8851.9
247.20538	13841.8
275.23755	14909.4
285.25809	9925.8
297.25891	10577.0
300.09677	11924.4
301.25003	14623.2
303.26727	10657.0
315.17868	11539.5
329.28305	10439.7
341.28189	13381.1
347.29758	13117.3
369.31522	10952.9
402.78381	9946.9
405.35233	35736.3
406.35321	10194.3
423.36127	487752.3
424.36389	151536.5
425.30417	11392.6
425.37012	42638.3
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HTJ
PEPMASS=441.372668
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 6.0622; sirius atomic difference: 4C, 6H, -3O; buddy atomic difference: 4C, 6H, -3O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HTJ
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HTJ
SCANS=1842
ADDUCT=[M+H]+
EXACTMASS=440.36536759
FORMULA=N/A
SPLASH=splash10-0006-0673900000-09a367afde44563a4ef8
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HTK
PEPMASS=441.372409
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 6.0619; sirius atomic difference: 4C, 6H, -3O; buddy atomic difference: 4C, 6H, -3O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HTK
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HTK
SCANS=1843
ADDUCT=[M+H]+
EXACTMASS=440.36510866
FORMULA=N/A
SPLASH=splash10-006x-0962800000-4ca1832b2e735f0c2fcd
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HTL
PEPMASS=441.372672
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 6.0622; sirius atomic difference: 4C, 6H, -3O; buddy atomic difference: 4C, 6H, -3O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HTL
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HTL
SCANS=1844
ADDUCT=[M+H]+
EXACTMASS=440.36537198
FORMULA=N/A
SPLASH=splash10-006x-0794700000-ce7f7d3836cba50edaec
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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DATACOLLECTOR=helenamrusso
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USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HTM
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BEGIN IONS
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
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ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
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DATACOLLECTOR=helenamrusso
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INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
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SPECTRUMID=GNPS2LIB00000009HTN
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HTN
SCANS=1846
ADDUCT=[M+H]+
EXACTMASS=440.36579895
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MS2_EXPLAINED_INTENSITY=N/A
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BEGIN IONS
TITLE=GNPS2LIB00000009HTO
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COLLISION_ENERGY=32.0
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FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 6.0625; sirius atomic difference: 4C, 6H, -3O; buddy atomic difference: 4C, 6H, -3O); potential ISF/adduct/isotope [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HTO
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HTO
SCANS=1847
ADDUCT=[M+H]+
EXACTMASS=440.36572009
FORMULA=N/A
SPLASH=splash10-0006-0973800000-919287df0833535bb5b9
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HTP
PEPMASS=441.373044
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 6.0625; sirius atomic difference: -1C, 6H, 2N, -1O; buddy atomic difference: 4C, 6H, -3O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HTP
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HTP
SCANS=1848
ADDUCT=[M+H]+
EXACTMASS=440.36574361
FORMULA=N/A
SPLASH=splash10-006x-1783900000-6f187d394356549e3153
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BEGIN IONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
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INCHI=N/A
INCHIAUX=N/A
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USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HTQ
SCANS=1849
ADDUCT=[M+H]+
EXACTMASS=440.36577135
FORMULA=N/A
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END IONS

BEGIN IONS
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CHARGE=1
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SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
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ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
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LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HTR
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HTR
SCANS=1850
ADDUCT=[M+H]+
EXACTMASS=440.36577348
FORMULA=N/A
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MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HTS
PEPMASS=441.373135
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HTS
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HTS
SCANS=1851
ADDUCT=[M+H]+
EXACTMASS=440.36583473
FORMULA=N/A
SPLASH=splash10-0006-1971700000-6d448ef12cae2fbc90c3
MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HTT
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 6.0628; sirius atomic difference: 4C, 6H, -3O; buddy atomic difference: 4C, 6H, -3O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HTT
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HTT
SCANS=1852
ADDUCT=[M+H]+
EXACTMASS=440.36602638
FORMULA=N/A
SPLASH=splash10-006x-0784900000-05ff30563d47bed3bf80
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HTU
PEPMASS=441.373384
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 6.0629; sirius atomic difference: 4C, 6H, -3O; buddy atomic difference: 4C, 6H, -3O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HTU
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HTU
SCANS=1853
ADDUCT=[M+H]+
EXACTMASS=440.36608403
FORMULA=N/A
SPLASH=splash10-0006-0794800000-7f4ddfb8571fa1b6f8ac
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HTV
PEPMASS=441.373901
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=28.5343
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 6.0634; sirius atomic difference: 4C, 6H, -3O; buddy atomic difference: 4C, 6H, -3O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HTV
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HTV
SCANS=1854
ADDUCT=[M+H]+
EXACTMASS=440.36660137
FORMULA=N/A
SPLASH=splash10-0007-1942300000-1c03db257174ee8949ad
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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228.16188	368.0
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232.12434	127.0
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244.211	91.0
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398.15259	84.0
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413.19177	127.0
423.20386	185.0
423.23273	348.0
423.29092	207.0
423.36328	982.0
424.36996	639.0
424.461	79.0
429.12573	118.0
431.99377	190.0
434.63055	61.0
440.25507	110.0
440.89413	98.0
441.09213	203.0
441.18826	3367.0
441.24887	1462.0
441.32858	64.0
441.3764	2258.0
442.18082	826.0
442.38364	149.0
442.57053	100.0
442.68381	139.0
443.18921	104.0
443.2612	398.0
443.89056	89.0
489.22675	59.0
1717.54285	62.0
1841.63867	180.0
1961.7981	133.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HTW
PEPMASS=442.258392
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=21.06
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 6.9479; sirius atomic difference: -2C, -10H, 1F, 5N, -3O; buddy atomic difference: -7H, 1N) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HTW
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HTW
SCANS=1855
ADDUCT=[M+H]+
EXACTMASS=441.251092333984
FORMULA=N/A
SPLASH=splash10-0292-2948500000-5ccc57e245f842e08908
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
58.06202	118.5
58.21212	52.7
58.26041	13.1
78.97935	32.5
82.21426	13.0
83.04957	165.8
85.02715	186.2
85.40295	8.6
88.97651	147.7
89.61462	22.0
94.01304	26.0
95.35548	30.1
99.05946	61.4
100.10658	104.2
100.84693	57.5
101.01943	36.1
101.04028	192.1
111.11842	100.0
113.05798	333.2
119.08524	344.9
119.12814	14.3
129.05309	187.9
129.64462	23.4
129.75148	19.1
130.15933	150.2
133.06648	179.3
134.1022	63.5
135.07796	216.0
136.00826	32.2
145.73396	226.2
145.78706	11.0
147.11234	73.3
154.08598	53.9
159.12207	79.3
161.70863	18.2
167.12367	23.1
171.11353	101.7
173.0448	49.1
176.05936	63.4
176.98824	54.0
181.09766	136.0
181.16533	5.0
186.22438	88.5
186.23869	23.1
187.22206	118.5
187.25423	7.2
199.09308	77.9
199.11578	60.0
200.08325	87.4
200.10526	23.1
202.2128	123.2
207.10213	214.6
207.52411	30.1
212.24307	13.2
214.25624	69.1
215.25414	309.9
225.36102	33.3
242.24756	94.0
243.21013	9.1
244.17813	41.3
252.05637	131.1
256.14426	56.3
256.26413	34.0
263.12454	353.0
281.26199	111.0
282.27234	80.2
305.91428	122.0
309.27567	43.2
311.78299	8.0
312.30627	189.9
329.28119	230.7
329.3472	12.8
341.88318	149.4
341.9642	7.0
343.10339	29.3
343.19278	44.9
343.21918	65.9
347.2991	184.8
347.97327	37.4
357.29785	63.2
363.67294	17.0
364.17062	61.4
374.34308	73.6
381.31311	143.8
389.29874	79.7
393.01443	124.7
393.05411	11.6
393.07913	8.0
395.30038	127.4
395.36099	5.1
397.20117	137.0
397.4104	1068.2
397.48633	17.1
397.70114	6.0
397.83987	25.9
397.99225	17.0
398.60947	10.1
406.0264	60.0
406.05569	8.6
423.42715	67.0
424.38437	30.3
424.42563	400.9
424.87311	36.0
425.25998	23.0
441.42117	73.8
442.29877	293.5
442.3364	121.6
442.37851	112.5
442.42871	254.0
442.7428	35.0
443.03198	29.6
443.33163	197.3
443.82092	24.5
471.72507	105.2
505.2012	19.0
568.25403	47.2
568.29645	11.6
577.11859	71.6
577.15027	24.4
641.80225	15.4
722.5907	8.0
1204.05518	18.9
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HTX
PEPMASS=442.261838
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 6.9513) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HTX
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HTX
SCANS=1856
ADDUCT=[M+H]+
EXACTMASS=441.25453785737903
FORMULA=N/A
SPLASH=splash10-0cl3-2920000000-dc92dcaa3c4a965edf1d
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
77.03875	2534.2
77.16762	2267.6
79.05001	3892.2
79.05442	62622.0
81.07005	80532.6
83.04915	5884.0
83.08571	7812.5
83.14397	1808.7
85.01078	9792.7
85.06489	24922.0
87.02638	70273.3
87.03159	4466.6
87.04417	6905.5
87.08071	2551.8
91.05427	81517.7
93.07	76688.7
95.04923	9631.3
95.08563	60520.0
95.09065	2043.3
96.08903	2621.7
97.06486	9528.2
97.10123	8489.6
99.04411	2787.0
99.08059	4996.5
101.05986	3816.9
105.07003	102896.4
107.01565	2204.5
107.04907	2477.7
107.07903	3950.4
107.08572	49894.0
108.08936	2662.7
109.06489	8136.7
109.10135	41256.2
111.04443	2617.6
111.08083	5256.6
111.11667	2325.5
113.05952	4726.0
113.09613	2933.9
115.02141	56341.6
115.03885	3393.0
115.05434	5333.9
115.07585	5121.2
117.07008	123879.0
119.08574	79440.9
121.06512	14680.4
121.10136	41029.2
123.08094	11385.3
123.11684	12645.9
125.06017	3609.7
125.0962	7919.7
127.07546	8740.6
127.11138	2109.2
128.06248	3891.1
129.07011	75416.0
130.07802	2240.5
131.08583	126615.6
133.06551	12529.3
133.10152	64233.5
135.08058	22427.1
135.11705	24070.8
137.09654	9136.1
137.13289	7332.0
139.07637	3092.9
139.11189	4243.0
141.07007	21172.3
143.0858	97339.6
145.03128	3452.3
145.06485	6219.9
145.10146	93665.8
147.04768	50426.9
147.08038	14672.9
147.11702	38432.1
149.09642	9890.6
149.1328	7803.9
151.07494	3314.0
151.11215	6614.8
151.14836	5471.8
153.06992	4473.0
153.09097	7931.8
153.12717	2675.7
155.08582	24188.4
155.10652	4460.5
157.06538	3166.0
157.1013	94451.8
159.08041	8992.8
159.11691	74969.9
161.09592	14407.2
161.13248	39173.1
163.0751	2903.0
163.11194	8750.7
163.14838	5123.3
165.09111	7469.4
165.12762	3004.6
167.08534	25413.3
167.10716	3215.0
169.10109	31392.0
171.08115	11248.6
171.1169	87791.8
173.09641	19913.6
173.13266	96817.1
174.13974	2688.6
175.1123	9313.0
175.14856	7288.5
177.09111	3600.4
177.12767	3039.9
177.16386	2487.6
179.10664	5189.9
180.09323	2647.9
181.101	35914.5
181.12363	3524.7
183.11703	18370.1
184.12488	3177.8
185.09662	35696.2
185.13269	53479.7
187.07812	6335.1
187.112	10376.3
187.14842	7629.6
189.12775	5851.3
189.16371	4018.2
191.10617	4636.7
191.14362	3127.1
193.12318	4877.4
195.11729	43559.3
195.13594	3926.3
197.1329	7780.2
199.11208	18245.1
199.14833	19777.4
201.12723	5159.4
203.10696	5999.5
203.14389	3140.4
205.12277	7826.2
207.11852	3805.9
207.13751	4679.3
208.12471	8283.9
209.13286	27238.4
211.14853	59047.4
213.12793	20923.8
213.16403	188126.5
215.14301	2412.9
215.17978	3061.1
217.1228	5975.7
219.13806	4075.1
227.14465	16455.0
227.17926	52605.4
229.12218	2691.0
231.13713	3528.7
233.15289	3366.8
233.19067	2465.6
237.16374	55533.4
249.15135	7775.1
255.17427	49269.9
255.19821	1634.3
259.1691	3489.9
263.20035	3219.6
271.16782	2676.4
273.25824	2600.0
287.20108	38521.0
329.28275	5285.1
343.22577	2576.1
347.29333	10404.6
357.27823	12559.1
361.31223	6359.9
375.28949	34131.9
379.27136	3240.1
389.30469	7763.6
393.20877	50231.5
393.25616	4637.5
393.29999	4857.5
407.315	11126.0
410.24063	2911.4
441.99066	13044.9
442.98672	9791.8
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HTY
PEPMASS=442.279961
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 6.9695; sirius atomic difference: -4C, -3H, 3N, -1O, 1S) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HTY
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HTY
SCANS=1857
ADDUCT=[M+H]+
EXACTMASS=441.27266080991103
FORMULA=N/A
SPLASH=splash10-0ae9-2912000000-33da2da7f1bb097b3983
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
79.05489	8691.5
80.34275	1667.2
81.07063	15864.3
83.04971	4218.4
83.08638	10790.6
85.06548	6366.9
85.10141	1966.9
87.04485	2381.1
91.05479	15304.7
93.07032	13876.0
95.04974	3932.3
95.08614	26485.4
96.08936	2706.9
97.06515	5258.5
97.10169	7472.8
99.04475	2415.6
100.96387	1867.2
101.05997	2899.6
105.07033	15621.8
107.04939	2774.6
107.08595	16903.5
109.06531	5058.6
109.10153	21566.3
111.04423	2367.6
111.08089	8255.2
111.11726	3610.8
113.06011	4618.8
115.03891	2587.4
117.07037	8250.9
119.05013	1812.2
119.08579	20457.9
120.27845	1802.9
121.06512	5377.9
121.10159	16298.7
121.58643	1906.7
123.08089	7699.1
123.11732	16074.8
125.09648	6006.7
127.0757	2731.0
127.11186	3298.6
128.26802	1939.0
129.07034	5561.8
129.09128	3447.4
131.08565	8939.9
133.06517	5568.2
133.10147	17138.1
135.08084	5816.5
135.11685	13030.1
137.05988	2924.7
137.09642	4960.1
137.1329	9231.6
139.07573	2612.3
139.11264	2583.2
141.09172	3411.0
143.07053	2428.4
143.08604	5814.7
145.101	11975.0
147.08078	6174.0
147.11722	8197.7
149.0959	4138.9
149.13301	6842.3
151.07558	4946.6
151.11203	5187.6
151.14836	4776.6
153.09117	3366.3
155.08574	1909.9
155.10722	3490.1
157.10153	6524.6
159.06577	2207.0
159.1167	9991.1
161.09604	3292.0
161.13257	12231.1
163.11235	5058.9
163.14845	4452.6
165.0916	5877.1
167.08556	3344.9
167.10762	4138.3
167.14326	2012.6
169.10179	3697.9
171.08087	3433.4
171.11711	4391.6
173.09601	3244.9
173.13275	6442.6
175.1122	3837.3
175.14833	14244.0
177.12782	3215.1
177.16451	2800.1
179.06999	2311.4
179.10713	4555.5
179.14392	2149.2
181.10112	1841.8
181.12276	3776.2
183.10194	3144.0
183.11613	3560.0
185.1329	4864.9
187.11212	3346.3
187.14899	3422.0
188.50777	1891.2
189.12749	4510.7
191.10693	2742.7
191.14325	3562.6
191.17889	2515.2
193.08604	2984.6
193.1228	3643.7
195.11847	2553.7
195.13692	2804.5
197.13387	2695.3
199.11282	3042.4
199.14923	4925.4
201.12845	3470.2
201.16389	2220.1
201.78705	1664.7
203.10657	2454.8
203.14255	9035.7
205.12184	1898.7
207.06589	4026.2
207.1382	2921.0
209.13353	3040.6
211.14902	4371.0
213.16461	6599.2
217.05029	5726.5
217.12425	2163.1
222.89943	1904.8
223.15021	2034.2
225.16513	2255.5
227.18025	2326.9
231.13811	2366.6
235.13359	2484.5
235.16995	5194.5
247.24182	2846.3
249.07578	5053.2
249.18565	4063.2
255.17445	3034.8
267.08609	2639.0
277.21631	1954.2
305.13828	6441.2
311.52307	2229.2
313.58411	1892.7
315.23151	4670.4
319.15393	2961.1
324.32584	2747.5
325.32919	8016.7
329.28357	5730.2
343.22653	4901.6
347.25858	2951.1
347.29474	13413.5
357.24207	2206.3
357.27914	10723.5
361.23911	2462.4
361.30988	3040.6
365.26892	2975.1
375.2504	2762.9
375.29034	35868.1
382.23694	2360.8
389.30228	2636.8
393.25717	3284.4
393.30179	6453.4
399.23654	2867.6
407.31552	2319.6
442.29852	9605.1
455.74167	2107.7
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HTZ
PEPMASS=442.316567
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 7.0061; sirius atomic difference: -2C, 1H, 1N, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HTZ
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HTZ
SCANS=1858
ADDUCT=[M+H]+
EXACTMASS=441.309266601707
FORMULA=N/A
SPLASH=splash10-014i-1912000000-1d044130a80af40fb7e3
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
79.05444	3597.3
80.04962	3041.7
81.07009	15785.0
82.06535	6976.5
83.04943	1979.3
83.08575	8695.7
84.24068	1783.4
85.06495	5208.9
85.10134	40202.5
87.04424	30125.7
89.05979	2865.0
91.05446	6349.2
93.07001	15137.5
95.04926	11072.4
95.08552	24457.7
97.0649	3341.5
97.10133	9541.4
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101.05994	2281.4
105.06998	8968.8
107.04934	3142.0
107.08561	18070.8
109.06487	7918.4
109.10123	22198.3
111.04411	2013.8
111.0805	6012.1
111.11703	6373.7
117.0547	408114.3
119.04904	3537.7
119.08571	16542.7
121.06474	48406.3
121.10129	15479.1
123.08062	5763.1
123.11698	13194.5
125.09666	2399.6
127.11153	2918.0
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131.08574	4281.3
133.06509	6817.8
133.1013	11888.1
135.08047	20565.4
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137.0598	2547.6
137.09592	10419.5
137.13268	4681.4
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143.08501	3151.6
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149.13258	12170.9
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153.12753	3192.1
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159.117	9803.6
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161.09647	10490.7
161.13281	7833.1
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165.09105	50348.1
165.12737	4416.7
167.07028	2200.5
167.10716	4217.1
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171.11726	2787.5
173.13268	4724.6
175.11238	3355.0
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177.09152	2575.8
177.12782	4173.5
177.16447	2842.3
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179.14363	5290.6
179.18021	2614.1
181.12155	2775.3
181.15828	1853.1
183.13812	2741.6
185.13235	2992.3
187.14812	3949.6
189.12706	2872.6
189.16373	4713.4
191.10591	4684.4
191.14412	4780.3
191.1804	1970.0
193.12379	2573.9
193.16013	2108.2
197.15323	2788.1
199.16914	2734.9
203.10709	2790.5
205.15961	2101.3
207.13844	5330.7
209.11772	7013.1
209.15364	2072.7
215.12862	4002.1
215.18042	2263.1
217.15977	2253.1
219.13896	3189.0
219.1754	3144.0
221.11734	13805.4
221.15369	4095.0
223.17189	2096.6
229.19629	2337.9
232.12151	2187.4
233.18964	2919.3
235.16827	2920.6
235.20439	2325.3
239.12823	2616.1
247.20654	22020.2
259.19016	2423.8
263.20248	2553.8
271.15442	9543.4
291.23245	29793.3
299.11484	3340.7
299.14923	64580.2
311.27274	2882.3
317.15967	10832.3
329.24902	3256.4
329.28323	12228.1
333.27832	9020.0
339.26791	4611.3
343.22614	2963.0
347.29526	28933.8
349.27545	2802.0
357.27921	44768.5
365.30835	4631.6
374.3158	3198.6
375.25269	3605.2
375.28989	117309.6
375.33856	3085.8
389.30484	2616.7
393.25833	2647.6
393.30194	36141.8
407.26691	2056.6
407.3136	14060.2
410.30899	3740.0
425.32727	6823.5
442.3147	8162.3
442.43347	3109.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HU0
PEPMASS=442.3158
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 7.0053; sirius atomic difference: -2C, 1H, 1N, 1O; buddy atomic difference: -2C, 1H, 1N, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HU0
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HU0
SCANS=1859
ADDUCT=[M+H]+
EXACTMASS=441.3085
FORMULA=N/A
SPLASH=splash10-07or-2911000000-6a19025481200a774455
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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81.06998	38809.3
83.04912	2107.2
83.05688	2010.9
83.08557	40020.5
85.02845	2641.5
85.0648	16067.2
85.10106	15366.2
87.04412	8437.9
87.08041	2247.2
89.05972	3672.3
91.0542	4697.6
91.86494	1995.8
93.06987	24240.2
95.04911	9237.2
95.08548	79817.4
95.58651	1927.5
96.08876	5056.1
97.06472	26697.0
97.10108	27941.2
99.04396	11089.1
99.08052	15108.5
101.05962	5656.8
105.06975	12390.7
107.08549	41320.9
108.08855	2447.3
109.06474	57727.5
109.10116	103259.8
110.10452	6395.2
111.04422	7054.2
111.08026	23395.0
111.11678	20118.0
113.05963	43239.1
113.09606	9607.1
114.09121	65374.1
114.09892	3911.1
115.0752	12936.7
117.0545	123948.0
119.08534	20004.2
121.06467	13352.2
121.10102	47401.1
122.104	2423.1
123.08034	53969.8
123.11667	61710.5
124.08339	3434.0
124.12027	4435.9
125.05974	5475.7
125.09594	20763.1
125.13254	9030.5
127.07533	8440.6
127.11163	6982.8
129.09106	13306.8
131.07072	2030.7
131.08533	5135.5
133.10129	19504.9
135.08032	10252.1
135.11668	29494.0
137.06042	4599.0
137.09599	22982.6
137.13257	27708.5
139.07498	11633.2
139.11165	13434.3
141.09114	12607.7
143.06984	2265.4
143.10657	7725.3
145.10114	7381.4
146.11746	3386.1
147.08029	3508.3
147.11674	19933.0
149.09607	15356.7
149.13249	24643.7
150.13596	3854.2
151.07565	4974.5
151.11214	14507.7
151.14787	16860.5
153.0907	19566.8
153.1273	9191.2
155.10651	16688.7
157.08701	2874.5
157.1218	3142.1
159.07965	2555.3
159.11664	10141.8
161.08177	3280.1
161.09605	5397.1
161.13219	14906.1
163.11163	10278.5
163.14816	17106.1
165.091	21925.1
165.12741	19287.5
165.16389	5610.8
167.1071	12268.8
167.12097	2620.9
167.1432	4849.4
167.50349	2017.5
169.08563	4740.0
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171.10258	2420.1
171.11665	4065.8
171.13843	4964.6
173.09665	2115.7
173.11778	3156.1
173.13219	8411.4
175.11197	8548.7
175.14798	13215.1
177.09149	3858.7
177.12714	6676.5
177.16367	12581.0
179.06917	2033.3
179.10701	10167.9
179.14299	6978.5
179.17865	3011.5
181.12256	7692.8
181.15944	4759.2
183.10196	4336.7
183.13776	7116.8
185.11713	2822.9
185.13313	4321.0
187.14789	7699.7
189.12767	6152.2
189.16348	7698.5
191.10706	2347.0
191.14345	4328.6
191.17953	7121.9
193.12318	4749.7
193.15897	8461.2
194.11739	2471.9
195.13821	7835.8
197.11682	4033.1
197.1532	3936.8
199.14851	3073.8
199.1682	3072.7
201.14842	5616.0
201.16435	4621.7
203.14346	3603.9
203.17967	5926.4
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207.13803	12473.9
207.17453	4624.6
209.11729	4164.6
209.15329	7276.9
211.1329	7812.3
211.16937	4210.9
215.1622	3757.1
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219.17422	4217.8
219.21149	3751.8
221.1174	6947.9
221.15323	4695.1
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223.16985	4468.2
225.14845	8183.2
228.19687	3436.7
229.1781	3554.7
229.1976	2951.5
235.16985	2918.9
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237.18483	3648.2
237.22073	2872.0
239.13054	2943.7
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247.20584	7816.5
249.22081	3493.7
251.16429	3232.3
258.16974	13892.6
263.19968	5647.2
265.21362	4359.0
279.19461	2137.5
279.23004	2003.8
281.21167	2501.0
291.23001	10028.3
299.1489	19034.1
303.23444	2538.5
305.24634	2053.1
307.26096	2650.3
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317.15875	2793.7
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347.25607	2904.7
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349.27496	6154.9
357.27811	26002.4
361.27249	3173.6
365.30643	9656.1
367.28452	4543.5
374.31396	5008.2
375.24475	4080.5
375.28888	53560.4
389.3042	6637.7
393.25647	3431.0
393.30188	15698.8
407.27042	3084.6
407.31561	8900.6
411.30887	3871.9
425.33252	9480.8
442.31256	4880.8
447.3432	3323.7
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HU1
PEPMASS=442.35
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 7.0395; sirius atomic difference: -1C, 5H, 1N) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HU1
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HU1
SCANS=1860
ADDUCT=[M+H]+
EXACTMASS=441.3427
FORMULA=N/A
SPLASH=splash10-00li-3921000000-6f85b0a329500a75e69b
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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51.25782	352.0
53.40767	381.9
56.02171	462.7
57.07062	6075.7
59.04983	2232.7
59.06112	402.2
60.28324	437.6
62.67818	422.2
64.0447	512.9
64.51391	434.6
67.05306	633.5
67.05483	17770.0
68.05823	658.8
69.0228	405.7
69.03413	516.6
69.07047	41429.8
70.07378	1027.3
70.87872	510.9
71.04958	1758.2
71.08604	4794.9
72.94419	520.6
74.09695	464.7
74.59258	483.6
77.02615	412.5
79.05473	9863.5
81.07035	39241.9
82.07371	2527.7
83.04953	1909.9
83.08596	26660.3
84.08927	1035.1
85.02883	4558.8
85.0652	2282.1
85.10159	3072.3
87.04445	17598.3
90.67113	430.8
91.05455	8330.3
93.0702	26593.9
94.07353	1031.0
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95.08278	1007.9
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96.08928	2352.7
97.06506	6673.7
97.10144	9824.1
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99.04439	3365.2
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101.02358	3968.7
101.05994	21819.7
105.07005	11452.5
106.07345	719.2
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107.08563	20404.8
108.08913	1097.3
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110.06831	772.0
110.10456	888.3
111.04413	4774.6
111.08057	6559.2
111.11681	4699.6
113.05977	6742.7
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115.039	55193.4
116.04247	1966.7
117.06986	4012.0
117.0913	496.6
119.04916	2924.3
119.08549	12032.8
121.06473	4669.0
121.10113	32425.7
122.10457	3142.3
123.04401	568.4
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124.12013	1197.5
125.05945	1977.1
125.09593	3607.8
125.13241	3254.3
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129.05444	14673.5
129.06976	1777.3
131.08539	7800.7
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133.101	12799.0
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133.88872	409.7
134.10432	697.0
135.08018	32185.6
135.11159	1049.2
135.11658	24316.7
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136.12012	1870.6
136.77773	559.3
137.0594	74068.7
137.09584	3026.3
137.13229	4820.8
138.06284	5343.5
139.0751	3589.8
139.11154	886.8
141.0545	523.3
141.06961	708.6
142.33784	554.6
143.07016	2231.9
143.08542	2704.7
145.10085	7938.2
146.10423	860.8
147.08018	4160.1
147.1165	8560.9
147.92987	657.6
148.86252	501.7
149.05946	2245.8
149.09589	2721.0
149.13216	14029.1
150.13548	851.4
151.075	16561.7
151.14796	2743.5
152.07854	722.6
153.08443	908.6
153.0907	28579.4
154.09404	1848.3
155.08519	826.7
157.06447	728.3
157.1008	3128.7
159.08009	1933.4
159.1165	7102.1
161.0593	607.8
161.09576	4641.0
161.13213	7294.9
163.07506	5001.4
163.11145	2086.4
163.14778	7858.5
164.15111	772.9
165.09073	2741.9
167.06969	540.9
167.10619	2479.8
167.11287	499.2
168.07399	457.7
169.08539	971.6
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171.07983	2740.8
171.11647	7394.8
171.50635	492.3
173.09601	3964.0
173.1319	4266.3
175.07509	1204.1
175.11159	2567.4
175.1478	5260.2
177.09059	5876.1
177.12701	1093.8
177.16335	2669.7
179.06956	3363.6
179.1064	2022.4
179.14268	788.2
179.17914	1056.3
181.08563	3149.1
181.10085	1130.1
183.11658	3346.1
185.09578	2723.4
185.13213	9297.8
186.11839	505.3
186.13562	972.0
187.07524	3854.6
187.1113	3466.6
187.14784	3175.7
189.09061	11484.1
189.12692	2381.4
189.16364	2313.7
190.09436	686.7
191.08437	556.2
191.10645	6096.2
191.17926	2178.1
193.08559	1802.1
193.12175	950.9
193.19475	778.4
195.10129	1892.0
195.11639	2569.2
197.08028	1050.5
197.1322	3071.7
199.11147	3687.2
199.14761	4961.8
200.15125	621.4
201.12697	2401.6
201.16321	2317.8
202.62479	657.2
203.10597	5077.7
203.14284	2271.0
203.17918	2265.0
205.12212	2676.4
205.19467	13652.9
206.1983	696.8
207.1013	4251.4
207.13843	564.5
209.11748	559.2
209.13193	2461.8
211.11136	593.7
211.14787	2118.8
213.12682	3451.4
213.16318	2736.5
215.10674	816.5
215.14275	4257.0
215.17868	2362.4
217.12184	3117.8
217.15796	919.1
217.19507	2223.9
219.13753	2522.3
219.17403	640.6
219.21033	1137.3
221.11697	758.1
221.13263	828.9
221.18861	542.8
223.14731	3329.2
223.20509	6179.7
224.20848	815.9
225.06744	560.4
225.12689	2002.2
225.16357	1073.5
227.10641	1043.7
227.14206	3894.1
228.14581	619.4
229.12222	2390.9
229.15829	1013.2
229.19522	1162.7
231.13736	5443.9
231.21091	862.0
233.15359	590.8
233.22614	721.2
235.14769	1968.2
235.16776	622.0
237.16298	2576.1
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239.17834	766.6
241.12199	1111.7
241.15778	4121.1
241.19447	749.6
243.13753	2915.3
243.17349	842.4
243.21031	1073.3
245.15298	3714.8
245.22572	4534.9
247.24156	817.0
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251.23689	602.4
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255.1375	1799.3
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255.2101	862.4
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260.2453	1909.7
260.85025	713.1
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263.14227	692.1
263.23566	1565.4
265.15802	3991.5
265.1951	668.6
267.13821	674.9
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273.18433	661.8
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283.16891	5651.6
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331.26465	517.4
333.27716	721.9
337.21515	1927.5
339.26718	5907.3
340.27017	1935.3
341.21121	904.5
341.24677	2081.7
347.29214	1784.5
357.27759	21321.1
358.28119	6282.8
371.29349	2943.8
375.28842	9177.7
376.29184	2222.0
379.29761	2023.6
383.293	733.7
389.28421	1312.7
389.30518	2126.9
397.3085	1014.8
405.35287	753.6
407.29312	6628.5
423.28845	6495.2
424.29196	4396.9
424.31714	523.5
425.30392	8958.7
437.09479	625.3
442.30408	1021.9
442.33194	1014.7
443.23483	739.6
443.3356	4379.6
451.85956	539.8
455.90063	737.8
463.99579	646.7
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HU2
PEPMASS=442.350741
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 7.0402; sirius atomic difference: -1C, 5H, 1N; buddy atomic difference: -1C, 5H, 1N) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HU2
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HU2
SCANS=1861
ADDUCT=[M+H]+
EXACTMASS=441.343440623129
FORMULA=N/A
SPLASH=splash10-001a-3921000000-73b323abca6bcea039d0
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
67.05183	5790.4
67.05485	45704.1
69.07043	16519.5
71.0858	7551.0
79.05457	22470.1
81.07037	82967.7
83.08594	29523.3
91.05441	19240.7
93.07025	49765.2
94.07346	6832.5
95.08586	125853.0
97.10133	23873.4
102.43606	5730.4
103.03908	10410.1
105.07003	22593.6
107.08572	50867.2
108.27705	6375.8
109.10126	74067.4
111.11687	22640.2
119.08524	23477.2
121.10121	121851.0
123.0422	7626.5
123.11655	42974.0
133.10089	64708.0
134.104	10186.7
135.11639	101883.7
136.11964	12217.1
137.13206	20062.0
145.36385	6038.1
147.11646	51335.3
149.13246	52857.5
151.1474	18749.3
161.13242	53870.0
163.14746	33370.0
164.15143	7109.2
165.091	31362.5
165.16342	11343.2
165.86545	6405.1
175.14764	46136.6
177.16324	17799.6
183.04175	16491.8
184.8882	6122.3
189.16324	25531.6
191.17908	39092.5
191.19354	6376.6
197.72943	7368.2
203.17917	8147.3
205.19412	27604.5
206.1981	8319.0
217.19356	8415.3
233.22684	8266.6
245.22568	11274.6
287.27246	143561.5
288.27542	35064.3
299.25644	10424.0
305.2825	41799.5
306.28781	9170.0
312.91516	6916.4
329.28204	7844.2
347.29233	28970.3
348.29593	10563.2
365.30289	22929.6
407.31345	27972.1
415.3147	7125.9
442.33264	12801.1
443.33499	24663.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HU3
PEPMASS=442.35199
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 7.0415; sirius atomic difference: -1C, 5H, 1N; buddy atomic difference: -1C, 5H, 1N) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HU3
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HU3
SCANS=1862
ADDUCT=[M+H]+
EXACTMASS=441.344689746094
FORMULA=N/A
SPLASH=splash10-05gj-2901000000-a7a5f280178736863526
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
79.05462	3502.5
81.07009	43600.4
83.04928	2761.2
83.08568	60421.0
85.06487	9142.5
85.10133	3525.7
86.06835	2018.3
87.08053	2398.5
92.9473	1802.4
93.07001	15900.7
95.08558	91265.5
95.74019	1821.6
96.08891	3713.6
97.06492	19500.9
97.1013	30064.3
99.04413	24637.2
99.08044	10659.4
101.05997	13990.9
105.07008	6159.4
107.08565	30710.3
109.06502	4333.7
109.10139	137471.3
110.10472	7455.0
111.04431	4911.9
111.08068	16972.3
111.11691	21887.6
113.05994	4859.3
113.09606	6632.9
115.07574	6044.2
119.08581	16539.8
121.10143	51291.3
122.10493	2993.0
123.08075	36224.3
123.11707	109340.8
124.12069	6129.5
125.06007	4395.5
125.09629	15205.8
125.1327	9765.6
127.07553	5633.4
127.11194	6873.5
129.09154	10900.5
133.10164	18959.0
135.0807	2019.4
135.11702	34946.5
137.09613	16965.0
137.12286	3872.4
137.13286	53998.4
139.07559	7519.1
139.11201	14793.3
141.09116	18943.4
143.10664	9930.1
145.10132	3642.7
147.11685	13634.5
149.13281	37443.2
150.13643	2530.6
151.1125	10288.9
151.14832	29671.0
152.15149	3678.5
153.09125	2893.4
153.12759	6863.5
155.10663	9452.9
157.08614	3927.4
159.11702	4862.9
161.09578	3776.7
161.13269	16952.4
163.11185	5796.2
163.14816	24328.8
165.1277	10892.3
165.16414	13237.2
167.10646	2803.7
167.14301	6645.3
169.12265	9390.5
171.10146	2393.6
171.13829	3042.8
173.13266	5908.8
175.11339	2481.3
175.13516	1951.3
175.14841	12357.7
177.12859	3227.6
177.16388	24095.8
178.16833	2280.3
179.14317	13286.0
179.17957	7124.8
181.16017	3029.7
183.13794	4309.7
185.13513	2161.1
185.15358	2518.7
187.14865	5132.7
189.1275	2551.0
189.16409	9834.9
191.14378	4873.9
191.17953	18775.4
193.15903	5710.6
193.19673	3433.8
195.13867	3111.0
195.1758	3992.3
199.14746	2049.0
203.17978	6247.7
205.15959	4036.6
205.19554	5120.4
207.17519	5768.3
209.1541	4323.4
211.17	2377.9
217.19485	11354.7
219.17445	2957.1
219.21097	5170.6
221.15524	2313.1
221.1899	4560.5
223.16911	2696.1
229.19502	2215.0
231.21027	5326.8
233.22783	3380.4
235.16856	2677.3
235.20578	6906.6
239.20038	2931.6
245.19135	2674.1
245.22469	1932.8
247.2054	2893.8
249.2216	2349.6
251.201	3130.1
263.23608	2335.4
265.21597	4248.0
269.24863	2153.3
279.23068	3218.8
288.08121	2111.9
329.28354	2961.8
329.32315	2545.5
333.27835	3742.2
339.30389	2280.1
343.2623	7362.7
347.29309	5472.9
347.3299	19020.3
357.31711	11544.4
361.2739	14573.4
364.32816	6200.5
365.30569	3345.3
365.34198	13725.2
374.31369	4215.7
375.28952	5703.8
375.32709	62385.3
389.34216	8270.5
393.33752	37891.9
407.31085	3237.6
425.36765	4527.5
442.98566	2443.4
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HU4
PEPMASS=442.352221
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 7.0417; sirius atomic difference: -1C, 5H, 1N; buddy atomic difference: -1C, 5H, 1N); potential ISF/adduct/isotope [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HU4
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HU4
SCANS=1863
ADDUCT=[M+H]+
EXACTMASS=441.344920556885
FORMULA=N/A
SPLASH=splash10-0abj-2912000000-8ec239e172a63abfcef8
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
79.05474	27869.5
81.07045	182016.8
82.07375	2498.5
83.04958	8692.8
83.08609	155724.8
84.08913	3462.7
85.02899	4218.1
85.06529	39688.0
85.10159	17261.3
87.08098	7865.4
91.05475	14720.3
93.07033	69095.1
94.99508	2522.3
95.04959	14630.5
95.08598	400730.8
96.08915	9304.7
97.06521	49416.3
97.1016	118029.6
98.10492	4483.4
99.04446	33244.2
99.08084	45262.0
101.06017	19928.4
105.07032	33885.5
107.08583	174647.7
108.08921	3046.6
109.06512	82361.8
109.10148	531847.2
110.10461	16694.9
111.04414	16948.2
111.0807	55801.7
111.08795	4300.9
111.11713	89549.4
113.05999	68968.7
113.06634	1703.0
113.09634	30528.9
115.07549	20264.9
117.05524	4916.9
119.08575	76382.7
121.06498	8187.8
121.10136	204285.1
122.10471	11120.1
123.07148	4521.2
123.08061	110608.3
123.11697	342668.8
124.12059	5710.9
125.05984	18717.1
125.09615	60657.2
125.13257	32859.7
126.09935	4982.4
127.07553	27173.9
127.11182	40202.3
129.05458	5168.5
129.09105	40672.2
131.08566	11274.1
133.06577	3445.7
133.10118	87749.7
135.08052	22363.1
135.1169	168617.2
136.11945	5719.2
137.05983	6963.9
137.09613	108262.4
137.13248	214593.8
138.09947	3063.4
138.13576	5703.5
139.07535	50317.0
139.11174	49695.6
139.14813	5273.8
141.05458	3286.9
141.09082	36317.7
141.1275	8485.2
143.07059	5427.9
143.10667	19922.9
145.10106	23160.9
147.08025	7154.9
147.11676	69079.8
149.09644	27474.3
149.13245	152519.3
150.13585	4954.5
151.0753	12493.8
151.11191	51487.2
151.14806	155300.3
152.11533	2844.4
152.15157	4549.9
153.05475	3512.5
153.09119	26167.8
153.12746	33270.0
155.07057	8106.8
155.1064	42214.4
155.14333	3817.2
157.08618	12191.0
157.10115	8281.4
157.12247	11253.2
159.08083	2820.6
159.11679	34727.5
161.09605	14029.2
161.13235	69841.6
163.07506	15395.1
163.11165	30572.6
163.14804	102652.2
165.09111	16966.4
165.12735	53883.5
165.16371	46845.0
167.0697	4601.2
167.1067	22493.3
167.14308	23290.1
169.0862	15034.3
169.12224	17798.4
169.1584	4085.0
171.1017	8581.0
171.11697	9004.4
171.13806	11646.7
173.09729	4016.5
173.13245	39371.7
175.11176	15798.0
175.14803	59328.0
175.16231	3661.5
177.09102	4328.0
177.12769	31526.0
177.1638	105735.3
178.16751	5889.1
179.10698	22833.1
179.14299	44239.7
179.17934	34233.6
181.08588	15961.5
181.12196	27689.0
181.15877	18565.3
183.10147	8641.7
183.13811	20799.2
183.17574	2629.4
185.11771	3934.8
185.13264	10162.1
185.15314	6460.1
187.11194	4109.0
187.14835	27701.7
189.12746	17138.2
189.16385	51561.1
191.10695	5343.8
191.14359	16493.0
191.17932	70356.1
193.12212	28650.4
193.13893	2731.2
193.14229	2640.8
193.1588	23906.9
193.19559	18626.9
195.10114	4755.3
195.13802	24257.8
195.1747	12104.7
197.07968	3132.6
197.11732	8022.0
197.1353	3427.9
197.15318	13223.0
199.14799	7135.0
199.16849	5344.9
201.12839	5749.5
201.14722	3196.8
201.16342	15295.7
203.10674	4356.0
203.14328	16951.3
203.17935	29175.3
204.18073	3175.7
205.12183	4075.0
205.15869	23289.6
205.19475	22026.3
207.13774	28202.6
207.17435	24533.3
207.21071	7662.3
209.11772	4002.1
209.15375	19770.9
209.19035	10592.7
211.13246	7252.0
211.17	8314.7
213.16403	9214.6
213.18474	4523.1
215.14404	4118.7
215.1613	3995.0
215.1795	10753.5
217.12268	4582.2
217.15886	12696.2
217.1944	17970.1
219.13861	3773.6
219.17528	20865.9
219.21049	34391.7
221.15459	18831.9
221.19012	24287.9
221.22597	5910.6
223.16885	24709.6
223.20506	6578.3
225.14856	6981.6
225.18533	6634.2
227.17957	9149.1
227.20114	10529.9
229.15901	5667.3
229.19649	14820.1
231.17459	9690.8
231.21039	15917.1
233.19044	8959.9
233.22542	12689.1
235.16905	13825.7
235.20549	16594.7
235.24115	3902.6
237.18478	27934.8
237.22101	4746.5
239.12744	3695.6
239.20027	7477.0
241.16006	4079.8
241.19487	3556.0
241.21629	7639.5
243.17372	4193.6
243.21179	7428.2
245.15361	3764.0
245.19003	11324.9
245.22652	10657.6
247.16966	6036.9
247.20442	12627.0
247.24236	9372.8
249.18428	12318.5
249.22073	13512.4
251.16414	3800.3
251.19955	13483.1
251.23689	4983.4
253.21761	4360.1
255.2328	3561.4
259.24268	6018.9
261.186	4913.0
261.22113	9590.8
263.2005	22468.4
263.23685	8649.8
265.216	19344.7
267.23169	6559.6
271.24237	3674.5
273.25827	2835.4
275.20367	3923.5
275.2366	5513.3
277.18509	3828.7
277.21637	15315.6
277.25284	9561.4
279.20309	3414.9
279.23285	9844.0
281.21295	3602.7
281.24829	4489.3
287.23734	4627.4
289.25323	2896.7
291.23141	9182.1
291.26508	4579.2
293.24823	9359.0
299.23419	3028.1
300.09	2807.0
301.25351	5424.4
301.28793	4564.0
303.26743	4482.4
305.24741	11667.5
305.28241	3012.0
307.26202	3780.3
311.27264	8561.6
313.21652	5239.1
315.23123	12250.4
315.2673	7371.6
317.24762	5456.1
319.26483	5351.9
319.30029	11788.2
319.43365	3307.6
323.25845	5033.8
329.24719	2930.9
329.28345	38111.6
331.26498	4952.6
333.24197	9659.4
333.27896	6911.4
335.2579	3186.5
339.2666	18094.1
343.22586	8035.1
343.26385	4831.8
343.33682	7548.2
347.25848	9477.7
347.29431	145447.9
349.23648	4196.3
349.27472	5409.3
357.24429	4254.9
357.27866	109391.8
358.08392	3133.9
361.23685	4602.7
361.27197	5809.1
361.30917	12017.0
361.34662	63630.6
364.29163	3990.9
365.2663	10931.5
365.30563	57299.9
371.2923	6588.7
371.33173	27313.2
375.25439	18425.1
375.28976	331633.1
378.34479	7277.6
379.31906	14599.2
379.35818	120469.9
388.32831	5613.5
389.34283	142793.7
392.32605	3254.6
393.30112	160312.6
399.19476	2926.2
406.26471	3932.8
407.31317	19358.6
407.35812	71850.1
411.27377	8450.0
425.32547	32590.5
442.25244	16543.4
442.30746	8525.1
447.34705	10038.5
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HU5
PEPMASS=442.352098
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 7.0416; sirius atomic difference: -1C, 5H, 1N; buddy atomic difference: -1C, 5H, 1N) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HU5
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HU5
SCANS=1864
ADDUCT=[M+H]+
EXACTMASS=441.344798164944
FORMULA=N/A
SPLASH=splash10-05i1-1922000000-d81cfba2bec39193bac1
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
76.57106	2076.8
79.05439	8696.2
81.06999	60621.2
83.04934	7393.0
83.08559	59204.8
85.02866	3194.1
85.0648	22231.0
85.10129	14614.9
87.04398	3977.5
89.05971	3312.4
91.05428	7110.4
93.06985	34564.9
95.0491	9791.4
95.08546	132256.6
96.08888	6931.8
97.06471	33599.8
97.10117	47424.7
98.10476	2612.0
99.04411	16429.6
99.08034	35724.3
99.11658	2674.5
101.05991	9943.2
105.0697	14697.6
107.08549	65328.5
108.08842	2716.4
109.06478	63623.6
109.10115	152627.3
110.10453	7053.3
111.04411	8886.5
111.08052	35425.1
111.11682	41056.2
112.07552	8368.5
112.08314	2087.1
113.05958	38942.7
113.06676	3564.3
113.09599	7804.4
114.09133	129005.2
115.07559	17603.3
117.0546	48551.0
119.0854	37277.7
120.0894	4049.5
121.06483	10004.0
121.10114	75403.1
122.10429	3702.7
123.08031	79616.9
123.11673	141988.0
124.08355	2632.6
124.12043	4662.5
125.0597	9419.6
125.09608	29728.4
125.13239	10304.6
127.07536	11939.1
127.11163	13265.8
129.05443	4208.2
129.09079	16492.5
131.08589	6934.5
133.08611	2837.3
133.10101	40381.2
135.08051	13494.9
135.11664	73103.0
137.09599	37946.8
137.13245	41196.8
138.09897	2538.1
139.07545	24486.1
139.11156	25032.5
139.14842	3271.4
141.05501	2445.8
141.09091	21004.0
141.12714	3891.8
143.07027	5132.3
143.10683	9961.8
145.10133	14312.1
146.11725	14772.9
147.08031	5094.1
147.11667	34220.0
149.09592	16943.7
149.13246	45372.4
151.07555	9050.4
151.11201	24079.2
151.14816	35217.4
153.09114	24780.2
153.12708	11972.7
155.07059	3692.1
155.10664	20637.7
155.14233	2654.6
157.08572	3851.7
157.10085	4535.2
157.12228	5068.1
159.11664	20493.3
161.08145	2316.2
161.09618	9271.7
161.13234	32975.6
162.1355	2453.9
163.07634	4013.8
163.11176	25989.2
163.14793	42796.9
165.09093	17247.5
165.12735	21203.8
165.16383	8039.9
167.10696	16213.8
167.14276	10797.1
169.08598	9457.1
169.12228	17840.8
171.10143	7265.1
171.11678	7297.0
171.13803	2700.6
173.11821	3953.5
173.13242	19420.1
175.11174	11204.6
175.14821	33868.2
177.09094	3764.3
177.12724	20491.9
177.1636	25589.2
179.10649	45658.1
179.1423	18718.3
179.17944	6564.0
181.08588	4753.3
181.12233	35762.0
181.15797	8227.3
183.1022	5172.1
183.13788	12048.3
185.11755	2813.9
185.13309	5881.7
185.15353	3130.7
187.14781	14162.9
189.12744	10041.4
189.16339	15534.0
191.10649	3968.7
191.1432	7070.4
191.1788	13772.0
193.1227	13771.8
193.15863	17216.9
193.19508	4539.3
195.12244	5307.6
195.138	18338.3
195.17503	4496.3
197.11702	6303.6
197.15388	12503.6
199.13223	3055.5
199.14851	3432.8
199.16803	2623.9
201.12743	3149.1
201.16423	7792.4
203.14294	15954.0
203.17967	11871.6
205.12207	2931.2
205.1591	9052.5
205.19492	12282.6
207.13739	15166.4
207.17406	7156.2
209.11728	7152.5
209.15324	8680.2
211.13264	7859.5
211.16853	10916.7
212.20094	3218.3
213.16586	3284.1
213.18507	6113.4
215.14482	4557.9
215.16286	14125.0
215.18233	3643.4
217.15901	7353.0
217.19542	9375.5
219.13849	3676.9
219.17413	10967.6
219.20975	4376.8
221.11789	3566.6
221.15411	19003.7
221.18954	9358.9
223.16965	8763.1
223.20578	2994.6
225.149	5982.1
225.18524	7648.2
228.19603	15512.8
229.15854	4154.2
229.17656	11251.8
229.19878	2889.0
231.21036	11959.6
233.15347	3327.1
233.19115	3465.3
235.16917	13242.4
235.20665	6721.8
237.14812	5504.5
237.18498	20747.8
237.22142	2898.9
239.16325	4888.7
239.20096	8105.1
240.15953	2756.0
241.2166	3677.7
242.17506	9504.3
245.19044	5227.9
247.20769	3872.7
249.18468	7915.1
249.22141	5500.9
251.20123	3441.8
253.17958	7621.3
253.21649	5022.0
258.17004	45583.6
259.20908	2642.2
261.14966	2501.9
261.18546	7642.9
261.25989	5266.0
263.20074	7384.6
263.23572	2890.1
265.21469	2600.3
267.19595	6223.4
267.23102	2523.8
271.24142	11730.1
277.21725	7168.6
279.19547	6019.7
281.2106	4012.2
287.27286	3335.4
289.25262	10236.3
291.2323	6384.8
297.25851	2871.1
299.14871	5847.7
299.23676	3088.5
301.28922	6980.5
305.24768	6973.6
305.28433	17959.5
307.26163	4251.6
309.24243	3151.7
311.2728	6539.8
315.23309	3074.4
315.26883	4555.3
317.24814	4078.6
319.30087	6141.9
323.29428	32901.2
329.28351	31780.2
331.26288	4753.0
333.24252	4691.6
333.28006	9581.1
335.25763	5962.1
339.26895	4888.6
347.25958	6080.0
347.29456	108910.5
349.31	3462.4
357.23965	2414.8
357.27902	39371.3
358.10834	2967.0
361.31021	3553.3
361.34921	4495.3
364.33237	3090.1
365.30499	87389.4
367.28418	4424.5
371.2923	3249.4
374.31873	3384.6
375.28967	149006.4
379.28278	3615.4
379.35947	5414.4
389.26639	4624.5
389.30307	4467.8
389.34232	9671.2
393.30215	37020.9
407.27148	3905.3
407.3165	8955.2
407.35928	4299.1
411.31137	27331.1
425.28061	5731.3
425.33487	14384.1
442.30273	3176.9
447.34735	3441.5
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HU6
PEPMASS=442.352691
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 7.0422; sirius atomic difference: -1C, 5H, 1N; buddy atomic difference: -1C, 5H, 1N); potential ISF/adduct/isotope [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HU6
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HU6
SCANS=1865
ADDUCT=[M+H]+
EXACTMASS=441.3453906892421
FORMULA=N/A
SPLASH=splash10-0adj-1923000000-7eae501aef3d60fe53f0
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
75.04488	3665.7
79.05485	38621.2
81.0705	215382.8
81.07433	2521.3
83.04964	11692.0
83.08615	162134.7
84.08955	4300.0
85.02884	6405.6
85.06547	51392.4
85.10176	31216.9
87.08085	3639.8
91.0546	36489.6
91.9509	3807.2
92.2942	2799.6
93.07043	107580.5
93.15865	3104.4
95.04959	23960.2
95.08605	512853.6
96.0894	10929.6
97.06532	67332.1
97.10168	144147.4
97.10828	2676.9
98.10489	4235.5
99.04459	38393.6
99.08092	61610.2
101.06026	20388.7
101.09702	3236.3
105.07024	71349.3
107.04919	7180.1
107.08591	245611.1
108.08927	5403.7
109.05773	4522.6
109.06521	83642.6
109.10155	722760.3
110.10481	15966.0
111.04443	25957.4
111.08084	94816.2
111.08706	1541.9
111.08875	2923.8
111.10947	4814.1
111.1172	110885.6
112.08361	4398.0
112.12074	3644.6
113.02343	3378.2
113.06005	76127.1
113.09628	28187.0
115.03976	4802.9
115.07562	32137.0
117.05461	7342.5
117.07034	9384.7
118.04122	3812.3
119.03411	10002.0
119.0495	9923.6
119.08575	146470.8
119.09444	5769.4
121.06509	21102.6
121.10143	329966.9
122.10478	8892.5
123.04402	4490.8
123.07156	5188.3
123.08074	144136.0
123.11704	418619.3
124.08422	3913.4
124.12037	12674.4
125.05981	30278.5
125.08862	1936.9
125.09624	91838.3
125.13239	22778.0
127.07554	28830.3
127.1119	43732.8
129.0547	6779.2
129.07033	4026.5
129.09122	47926.4
129.12775	3075.3
131.03418	7293.6
131.08553	21407.9
133.06517	18389.1
133.10127	141704.0
134.10487	3616.0
135.08058	70741.3
135.11693	265465.4
135.12764	4273.3
136.12038	6920.0
137.06061	14609.9
137.08542	6172.3
137.09619	189728.6
137.10709	4101.3
137.12161	4056.5
137.13255	188586.0
137.14836	4136.2
138.09912	5893.1
139.03842	2973.0
139.07538	51047.2
139.11185	70590.2
139.14827	7019.2
141.05466	5496.3
141.09103	54458.9
141.12704	9700.4
141.27676	2735.4
143.07056	6656.7
143.08559	9375.6
143.10686	26724.7
145.10106	57843.9
147.0811	16200.5
147.10759	3003.1
147.11693	148721.8
149.05945	5649.0
149.09612	44732.8
149.10677	3319.1
149.13255	214397.9
150.13596	8749.9
151.07544	38038.6
151.11192	88400.4
151.14818	156893.4
151.16054	6683.4
152.15163	4484.0
153.05495	8380.5
153.09103	72002.3
153.12697	27423.7
153.16374	3877.9
155.06993	12208.3
155.10674	73179.1
155.11945	3619.4
157.08627	15155.1
157.10031	16768.2
157.12241	11188.7
159.06569	8683.0
159.10509	2440.8
159.11687	96495.6
159.13005	3447.1
160.12155	3113.1
161.09584	30485.1
161.13251	148543.9
161.14627	3961.7
161.61357	3021.3
162.13583	3472.6
163.07568	7339.6
163.11186	82221.0
163.1261	4655.5
163.14812	152653.3
164.15202	4642.2
164.54768	3367.0
165.0546	3203.0
165.09119	69009.9
165.1275	98323.0
165.16389	43466.5
167.07007	12519.9
167.10661	66097.0
167.14301	29707.2
169.08649	24619.6
169.10019	5952.1
169.12221	23394.4
171.06569	3500.1
171.10168	29677.4
171.11703	28409.4
171.13831	6216.8
173.08147	3876.2
173.09584	6098.3
173.11789	1861.0
173.13248	71016.1
174.13634	3460.9
175.11191	53454.7
175.14819	115532.1
176.15121	3713.8
177.09128	9523.3
177.1277	78287.7
177.16377	117566.6
179.07117	4104.5
179.10698	49270.6
179.14301	73805.9
179.17897	24963.9
181.08656	14043.1
181.1225	58585.7
181.15828	21610.3
183.10252	15762.3
183.11624	4177.2
183.13814	21718.3
185.08086	3942.3
185.11787	5668.9
185.13281	30658.3
185.15398	3928.0
187.11206	10023.1
187.14827	69934.1
189.09093	5952.7
189.12758	34451.6
189.16374	75669.4
189.17963	5222.8
191.10667	13099.7
191.14334	47842.9
191.17952	76235.5
192.18332	4291.3
193.08617	5795.9
193.12239	142406.2
193.15889	54276.2
193.19534	51211.7
195.1017	8000.6
195.13795	51672.2
195.17458	9704.6
197.1171	13692.5
197.13322	6709.3
197.15298	14417.8
199.09712	15956.5
199.11296	6570.6
199.1324	6091.3
199.14848	26545.0
199.16988	8842.9
201.11147	18062.3
201.12793	9359.7
201.14641	4764.5
201.16388	50864.0
202.12933	3112.6
203.10728	13814.3
203.14313	60064.2
203.17932	48624.7
203.19652	4906.3
205.12355	14291.5
205.1591	53006.4
205.19487	28556.8
207.13823	49562.4
207.17455	48678.6
207.21111	6299.7
209.11757	7421.7
209.15349	36118.5
209.1898	8411.3
211.09679	8701.3
211.13231	7885.1
211.14992	6184.6
211.16808	6864.1
211.20555	4894.2
213.12914	4485.8
213.14661	3879.4
213.16409	23461.0
213.18353	4768.5
215.14343	8432.0
215.16084	3931.2
215.18033	22530.8
217.12405	6616.6
217.15901	37559.4
217.19482	24431.6
218.33748	3035.7
219.13893	9065.0
219.17461	65809.6
219.21013	28470.6
221.11975	5633.1
221.15388	61725.3
221.1893	40092.5
223.13266	5762.5
223.16948	37834.7
223.20502	6787.4
225.14742	7792.4
225.16656	5494.7
225.18497	6101.0
227.14474	4529.4
227.18166	18832.1
227.20038	5352.6
229.15956	9066.7
229.19562	22145.6
231.13789	8489.0
231.17493	19821.8
231.2106	15766.2
233.15446	14128.3
233.19073	18333.6
233.22701	7923.8
235.13264	6716.7
235.1694	67676.9
235.20477	25121.8
237.14807	7858.6
237.18486	59050.4
237.22162	4954.3
239.16422	10921.0
239.20119	12708.6
241.19508	14082.3
241.21533	7126.1
243.17535	6799.7
243.21082	9487.2
245.15213	6109.2
245.1911	22747.3
245.22629	8046.5
247.17055	13975.8
247.20604	21320.8
247.24216	93394.5
249.14859	11131.2
249.18518	32107.5
249.22157	7508.9
251.16451	5339.0
251.20036	25670.9
253.14282	7695.6
253.17805	6542.5
255.21004	8354.1
255.23364	4398.8
257.19058	4180.2
257.22711	3669.0
259.17017	4132.9
259.20554	11587.0
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261.18521	12019.9
261.22119	15823.3
261.25571	3679.6
263.16245	4718.0
263.20062	54227.1
263.23679	9808.2
265.17902	4196.3
265.21729	21591.9
267.15933	5105.5
267.19641	4918.0
269.22507	9607.7
271.19165	7104.7
271.24265	31336.8
273.22018	8997.7
275.20105	4186.0
275.23825	4230.0
277.21686	29843.4
279.1626	3614.5
279.19922	3087.9
279.23303	12102.7
281.17664	5994.2
281.22495	4244.1
287.20413	4472.3
287.23727	31118.7
289.21875	5752.2
289.25208	31100.2
291.20135	4592.6
291.2323	22756.1
293.21054	5045.3
293.24771	6235.9
295.19113	4857.9
297.22235	11023.9
299.23685	11106.1
301.21832	6586.7
301.25284	7048.7
301.28873	7845.8
303.23254	5213.2
303.26666	5434.9
305.24713	13669.6
305.28177	7243.8
307.23056	6772.6
307.26352	6242.0
309.20676	4976.8
311.2731	28497.2
315.19745	5726.0
315.23199	35469.1
315.2692	9200.7
317.24808	20138.8
319.2294	5370.1
319.26318	19150.0
319.30035	11444.7
321.28152	19670.3
325.21497	5711.8
329.24823	12605.9
329.28369	148387.9
331.26193	9033.2
331.29965	10169.1
332.26755	8898.4
333.2421	28492.3
333.28	16841.4
335.25775	11730.7
339.22961	5964.9
339.26801	49956.0
343.22699	21788.8
343.26276	4696.2
343.3371	3914.7
347.25958	32068.3
347.29453	551157.6
349.27338	4666.2
349.31113	4277.8
351.2886	9830.3
357.24347	16496.1
357.27899	270739.2
361.23703	11380.9
361.27359	4486.3
361.30972	60355.5
361.3479	30850.8
365.2673	50014.4
365.30579	68052.6
367.28452	6082.6
371.29297	11476.3
371.33246	5562.1
374.31317	11123.5
375.28967	1158563.9
379.27853	5790.0
379.32028	44255.2
379.35965	8935.1
388.3273	4152.9
389.30289	38768.2
389.34244	6282.5
392.32462	9140.8
393.30106	336440.5
406.34344	4041.8
407.27789	12489.0
407.31769	85582.7
407.36649	3531.5
411.26593	24602.0
411.31857	7265.2
425.32764	66942.6
442.26163	3778.4
447.3465	13207.5
448.34793	5397.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HU7
PEPMASS=442.352215
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 7.0417; sirius atomic difference: -1C, 2H; buddy atomic difference: -1C, 5H, 1N) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HU7
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HU7
SCANS=1866
ADDUCT=[M+H]+
EXACTMASS=441.344914650382
FORMULA=N/A
SPLASH=splash10-0abi-2912000000-b98f3859af66af6ef22d
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
75.04456	3056.9
77.03922	5085.1
79.05488	43278.5
81.07051	253873.4
82.07401	15464.3
82.86816	2412.3
83.04982	22546.1
83.08613	212263.0
84.08962	6536.9
85.02906	9989.9
85.06021	4599.7
85.06538	80116.4
85.10174	25591.1
86.06863	3525.9
87.04469	4668.5
87.08113	4128.0
91.0547	24701.4
93.06447	5690.8
93.07043	119541.9
94.07356	6173.4
95.04972	34791.3
95.08604	530937.9
95.89294	2520.6
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136.12016	17778.6
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157.09906	16121.4
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161.09607	30317.1
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164.11531	4882.2
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166.13145	4760.6
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263.16525	8026.8
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265.25336	9085.7
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275.20096	12473.6
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291.23245	16989.7
293.2117	8211.2
293.24832	7536.8
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297.20914	8928.0
301.21771	4179.4
301.28912	6535.6
303.23318	5951.0
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305.2149	4700.6
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306.25134	3257.1
307.22754	7204.5
307.26511	7931.0
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311.23218	3309.2
315.23227	21707.8
315.26617	5120.6
315.30441	3274.1
317.20926	6901.9
317.24545	5052.9
319.22644	9775.9
319.263	8448.8
319.29843	35957.3
321.24268	5511.7
323.25873	5599.2
323.29315	4125.3
325.29004	9548.3
329.24713	13707.2
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331.26505	14590.0
333.24261	22482.4
333.28018	6299.2
333.31509	5246.1
335.22253	5658.0
335.26443	4901.0
337.27481	3593.8
337.31113	11445.5
339.26407	4973.7
343.22815	7737.5
343.29977	56048.0
345.27881	4827.0
345.31924	5032.6
346.28214	9730.3
347.25775	25658.6
347.29498	44142.7
349.23688	10084.6
349.27444	9301.7
351.25272	6418.9
351.29169	6727.9
353.28421	23595.3
356.26657	5322.1
357.24152	13308.9
357.27911	35035.5
360.29797	6186.4
360.33478	14404.9
361.23679	12905.6
361.31	212195.6
363.28336	4675.7
363.32535	49330.1
364.29263	8742.7
365.26764	13088.6
365.30618	27116.1
367.28296	8492.9
370.31995	6599.8
371.25967	5773.8
371.29474	159847.8
372.38635	3525.7
374.27728	7661.2
375.25168	21834.3
375.29025	54177.4
378.30609	4300.0
378.34674	22242.9
379.28363	9452.7
379.32205	86068.6
388.28949	3803.5
388.33005	35162.6
389.30524	495524.2
393.25363	15180.5
393.30679	26078.6
406.34372	20379.5
407.31781	225885.7
424.31256	6865.2
425.32681	228937.1
442.31195	13544.5
447.34616	15450.1
448.3515	4839.4
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HU8
PEPMASS=442.35268
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 7.0422; sirius atomic difference: -1C, 5H, 1N; buddy atomic difference: -1C, 5H, 1N) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HU8
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HU8
SCANS=1867
ADDUCT=[M+H]+
EXACTMASS=441.345379837054
FORMULA=N/A
SPLASH=splash10-07eb-2921000000-69bcc5e80e651c45d828
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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79.05899	2547.7
81.03342	2152.2
81.06512	2302.4
81.06598	1269.8
81.07008	65869.9
82.07317	3134.8
83.04924	7687.9
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85.01088	7391.3
85.0649	30940.9
85.10127	4089.0
86.90344	2332.4
87.02644	78634.5
87.04404	5511.0
89.05989	18631.2
91.04867	4199.8
91.05431	69013.0
91.88751	3501.0
93.07001	73985.6
94.0733	2680.8
95.04925	19877.5
95.08562	82361.3
96.08918	2605.1
97.06487	17538.4
97.10133	20739.5
99.04424	8326.2
99.08041	10260.0
101.06013	5755.6
102.12764	4531.3
105.03377	2566.2
105.07001	87232.9
105.07722	3802.1
107.04909	4871.5
107.08558	62468.7
109.06488	16743.8
109.10127	72688.2
110.10461	5528.7
111.04417	8662.0
111.0806	14588.6
111.11008	2867.4
111.11713	9674.5
113.05996	7312.6
113.09623	7858.7
115.02139	51075.3
115.03892	6810.7
115.05415	2625.5
115.07566	10918.2
117.05511	3174.7
117.06996	81218.9
117.07841	2544.1
119.07722	4907.8
119.08562	76622.6
121.06487	15853.0
121.10127	54535.5
123.08035	18070.2
123.11678	31825.8
124.11986	2437.1
125.05984	7783.2
125.09603	13609.8
127.07557	8224.1
127.1119	4919.8
128.06226	5012.8
129.05482	4078.9
129.07005	40132.8
129.09102	6458.7
130.08621	10307.5
131.07083	2908.8
131.08562	93776.1
133.06499	10868.1
133.08592	7840.1
133.10127	61391.8
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135.11676	34004.0
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139.07526	11669.7
139.11189	12417.1
141.07016	11579.1
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142.07866	2298.4
143.06961	3775.4
143.07304	2981.3
143.08578	55757.7
143.10638	2411.3
145.06598	3825.3
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146.10382	2683.2
147.04752	47402.8
147.08026	16155.8
147.10634	2513.6
147.11697	44566.4
149.06055	4554.4
149.09628	15957.7
149.13301	18629.5
151.07553	8951.6
151.11205	15739.3
151.14822	8208.7
153.09103	12707.3
153.12759	7046.1
155.0726	4324.4
155.08572	17998.4
155.10614	10735.1
155.14355	2867.3
157.0648	3156.5
157.08673	6503.3
157.10135	61580.3
157.12187	3483.9
159.08052	9163.3
159.11691	73658.5
160.12152	2419.1
161.09613	14778.8
161.13264	40821.5
162.13658	2317.1
163.07559	7598.0
163.11221	14746.3
163.14847	12926.3
165.06982	2618.2
165.09105	15304.6
165.1277	9178.6
165.16379	3462.0
167.07225	4383.0
167.08551	18057.3
167.10606	11308.1
167.14304	5141.5
169.0874	3630.5
169.10094	24438.3
169.12268	4498.9
171.08052	8899.9
171.10252	5048.1
171.11693	60381.8
173.0966	13691.9
173.11765	3826.1
173.13268	72193.2
174.1393	2648.5
175.11153	13759.6
175.14841	15751.7
177.09203	5159.6
177.11363	3429.1
177.12701	11432.9
177.15062	2263.4
177.16408	8653.9
179.10677	12512.0
179.14349	6959.9
179.17979	2764.8
181.0865	4828.8
181.10121	21258.6
181.12206	5080.5
181.15926	4888.6
183.10202	4457.5
183.11707	17556.4
183.13687	4416.9
185.09647	24530.9
185.11581	3407.1
185.13257	40350.8
187.11179	9687.8
187.13304	4176.9
187.14818	15350.3
189.08995	3624.3
189.12796	9183.0
189.1637	13103.4
191.10696	7765.3
191.14336	5373.1
191.17998	7618.7
193.08516	3221.1
193.10237	3566.5
193.1228	10414.5
193.15918	7265.6
195.10098	2759.4
195.117	30942.7
195.13686	5280.3
196.12445	4709.7
197.11723	2517.4
197.1331	7438.6
197.15303	4015.7
199.11292	11944.8
199.13197	5098.7
199.14851	16011.1
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203.10678	4950.2
203.14342	6157.9
203.1795	4561.9
205.12268	8004.2
205.1595	3365.2
207.11792	4000.5
207.13704	14173.5
207.17426	4424.1
208.1246	4491.1
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209.1523	4263.4
211.11331	3021.6
211.14848	34946.9
211.16837	3831.4
213.12788	15162.5
213.16388	116959.7
213.18465	5100.7
215.1801	5821.3
217.12279	5813.0
217.15974	5112.4
217.1958	5036.3
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221.11668	3631.6
221.15471	5240.2
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223.1122	2649.0
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225.12891	3229.8
225.16524	4361.7
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229.1976	4001.2
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237.16464	41930.6
237.18535	4347.8
245.15331	4529.0
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247.16841	3427.1
247.2077	4106.5
251.20203	2636.4
255.17514	27919.6
259.16861	4970.1
260.15356	2515.3
261.18613	4275.6
262.18958	3184.8
263.16528	2869.9
263.19901	7087.4
265.18185	3185.3
265.21603	4952.8
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273.1846	5036.7
273.22046	2865.7
275.20102	3758.9
276.01306	2812.4
277.21594	5330.6
283.16824	3484.1
287.20093	32584.1
287.23483	2970.3
289.21848	2963.0
291.19943	3388.8
291.23282	4344.9
293.21268	3333.8
297.21979	2810.4
301.21738	3561.6
305.21265	4148.8
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311.27365	3544.9
315.19681	4719.2
315.23178	5198.1
319.2291	3862.8
319.26358	10695.1
325.21613	3133.8
329.24771	5532.9
329.28467	17428.8
331.29968	6005.1
333.20779	4021.1
333.24353	6392.0
333.27969	4914.8
339.26917	8971.7
343.22714	7564.0
347.22235	4505.0
347.25797	31375.3
347.29568	21561.0
357.24863	2515.1
357.27951	48179.0
361.1994	3275.7
361.23834	11452.5
361.27472	3201.9
361.31171	9431.4
365.22803	3910.9
365.26886	20888.0
365.3078	4499.0
371.29352	3398.7
375.25177	6753.8
375.29016	126504.6
379.24475	3223.1
379.32272	5345.2
389.30566	8876.9
393.21252	32045.0
393.30209	30256.6
397.29831	4405.3
407.31857	27304.1
410.19846	8343.3
411.27097	3363.0
425.32892	2658.5
442.35226	12440.8
447.34766	2654.9
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HU9
PEPMASS=442.353024
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 7.0425; sirius atomic difference: -1C, 5H, 1N) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HU9
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HU9
SCANS=1868
ADDUCT=[M+H]+
EXACTMASS=441.345724292757
FORMULA=N/A
SPLASH=splash10-00dl-2941300000-87f78692cbf4adff48ae
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
77.03904	1910.4
79.05483	4330.5
81.03381	1625.1
81.07034	16055.6
83.04967	4487.3
83.0857	9140.5
85.02905	2549.9
85.06524	8006.9
85.1013	11224.9
89.05993	40123.4
89.06513	3088.7
91.0547	5659.1
93.06989	15314.2
95.04961	5406.7
95.08566	19661.5
97.06522	7398.0
97.10182	3662.4
97.67766	1899.0
99.04469	6838.5
99.0807	3945.9
101.06018	2741.8
105.07039	6320.3
107.04984	2192.0
107.08562	15368.8
109.06542	7556.3
109.10146	16138.8
109.21977	1929.5
111.04462	1749.2
111.08103	5739.7
111.11726	4443.7
113.0603	3743.4
113.09689	3208.8
115.04012	2367.7
115.07582	2611.1
117.0555	5705.0
119.08562	9225.5
121.06496	52006.7
121.07349	2260.1
121.10127	11649.3
122.06925	2010.7
123.08063	12384.6
123.11695	12902.2
125.06023	2723.0
125.0964	9023.8
127.07609	7070.2
127.11185	4090.1
131.08629	3813.3
133.06561	2321.1
133.08614	25908.1
133.10124	13827.5
134.08943	2074.6
135.0811	7078.7
135.11769	8743.0
137.06061	5159.1
137.09634	3461.0
137.13319	4321.9
139.07607	4464.5
139.11198	2284.9
141.09174	4425.9
143.08595	4177.6
143.10748	2120.8
145.1019	7271.7
147.08105	7341.2
147.11737	6905.7
149.024	7484.9
149.06018	2403.8
149.09691	5303.1
149.13324	5863.3
150.02779	5896.5
151.02846	2142.6
151.07576	4070.9
151.11137	4002.4
153.05563	2608.5
153.0916	3530.0
153.12805	5073.4
155.10745	5199.7
155.81491	1957.3
157.08781	2515.0
157.10162	4064.0
159.0811	2659.3
159.11751	7349.7
161.09721	5387.1
161.13322	6558.8
163.07584	3248.8
163.1124	6049.6
163.14903	2807.7
165.09131	39049.0
165.1281	3852.6
166.09647	1889.1
167.07217	2487.6
167.10664	2782.3
169.088	2383.7
169.10161	2199.3
171.10413	2393.0
171.11771	5380.2
173.09656	5370.4
173.13335	4628.2
175.11267	5546.7
175.14911	2509.4
177.09094	3429.6
177.11307	7023.2
177.12743	2226.6
177.16414	2078.8
179.07095	2458.0
179.10741	4874.8
181.12279	2723.4
183.1019	7418.2
183.11728	3214.3
183.13937	2129.4
185.09723	3162.5
185.13327	5150.8
187.11331	3355.0
187.14879	2371.3
189.09082	3016.7
189.12907	4633.8
189.16495	3443.2
191.10695	3923.6
191.14354	2405.5
193.12386	4613.6
195.10278	2867.0
195.11847	3044.7
197.11781	3378.1
197.13438	3615.8
199.14906	3101.5
201.09006	3140.1
201.12897	4211.1
201.16441	3026.5
203.10779	3906.7
203.18033	2173.4
205.12286	3347.8
207.13878	2546.1
209.09814	3145.7
209.11671	13893.2
209.13503	3111.8
209.15282	2887.8
211.15063	2552.6
213.12817	8035.4
213.16629	2530.3
217.12431	3041.6
221.15584	2835.7
225.11092	2223.2
227.12703	3851.9
231.13895	5643.7
235.16937	3234.8
241.12306	3142.8
245.2253	2371.6
247.20662	4440.1
255.13777	2320.7
255.17593	3207.5
259.1701	2187.5
261.18561	3177.9
263.2019	3567.9
271.12802	2483.4
271.15439	155191.1
287.202	2781.7
291.23273	3050.2
297.18744	3157.6
311.20258	2405.5
312.9989	6227.0
315.19907	2848.7
315.23376	4083.1
329.17892	2542.3
329.21338	2641.9
329.28552	3764.1
347.22546	3119.5
347.29688	4751.7
361.23975	4318.3
365.23807	2141.5
369.06073	10411.7
369.2269	3832.7
375.29202	5229.0
379.22833	4236.3
393.26324	4007.3
397.24283	3397.2
397.29633	31780.6
407.2731	2310.2
410.20203	2871.7
424.39844	2436.7
425.27029	2970.8
441.99481	8496.9
442.25955	4708.9
442.35403	79868.9
442.44278	79947.5
442.98978	11426.3
447.34659	2343.8
468.96704	2190.9
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HUA
PEPMASS=442.38913
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 7.0786; sirius atomic difference: 9H, 1N, -1O; buddy atomic difference: 9H, 1N, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HUA
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HUA
SCANS=1869
ADDUCT=[M+H]+
EXACTMASS=441.381829638672
FORMULA=N/A
SPLASH=splash10-05be-4915000000-cf7ee73b542bd0b493c9
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
77.8321	1490.3
79.05442	3093.0
81.07005	36042.4
83.08568	15512.0
85.06501	10334.8
85.10127	4948.3
91.05424	2543.8
93.07003	10213.5
95.0856	52839.6
97.06474	4047.1
97.10133	18738.7
99.08025	4146.4
105.06995	5220.4
107.08562	12448.6
109.10128	40634.8
111.08044	5151.5
111.11697	6077.2
113.0599	1810.8
113.09615	4007.1
117.22194	1722.6
119.08542	5278.4
121.1012	21528.6
123.08056	3091.0
123.11688	30450.6
125.09605	3520.0
125.13288	2626.2
131.08601	3187.5
133.10161	8492.2
135.08018	1888.5
135.11688	22521.9
137.09561	2065.0
137.13266	15071.1
139.11171	2940.8
141.12704	3658.9
145.10155	4354.4
146.51129	1816.9
147.11679	8571.7
149.13275	17502.8
151.14821	12815.0
153.0914	1772.7
153.12798	3447.1
155.14319	4179.3
159.11707	2208.9
161.13251	8318.8
161.18149	1915.2
162.44974	2161.7
163.14803	14281.5
165.16396	7139.0
167.14323	3427.8
169.77492	1904.2
173.13165	1871.9
175.14851	6115.1
177.1644	9352.8
179.17972	2710.1
181.1226	2165.5
185.15442	3201.6
187.14821	2985.8
189.16373	6262.8
191.17955	5135.7
193.19469	2296.5
195.17645	1829.0
203.17937	5003.5
205.15834	2296.2
205.19611	4473.9
207.20979	2226.1
217.19624	3067.8
219.21182	2781.1
229.17961	2832.1
231.21133	2806.1
233.2276	2811.8
245.22617	2657.9
247.24039	2598.7
249.22293	2241.8
277.25314	2695.4
279.23193	2511.9
282.27856	4041.1
291.26767	2089.9
305.24945	3080.3
315.26965	1970.5
319.26672	3560.4
329.28494	2219.1
329.3201	10912.4
331.33429	3388.6
339.30508	2326.4
343.26294	3543.8
347.29303	7868.4
347.33066	26207.2
357.31577	26241.0
361.27423	3717.6
365.34256	2355.7
375.32639	64844.8
393.33713	56566.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HUB
PEPMASS=442.388672
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 7.0782; sirius atomic difference: 9H, 1N, -1O; buddy atomic difference: 9H, 1N, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HUB
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HUB
SCANS=1870
ADDUCT=[M+H]+
EXACTMASS=441.381371875
FORMULA=N/A
SPLASH=splash10-05bb-3904000000-e3eaf2cb996e7742d5a0
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
79.05418	2200.6
81.07004	16342.9
83.04935	1214.6
83.08542	8441.3
85.06493	2316.1
87.35098	1068.0
93.06974	6772.6
95.04898	1269.1
95.08552	25897.9
96.1887	1077.4
97.06456	1576.5
97.10127	9004.5
99.08054	1492.8
103.0391	2284.2
105.06981	2794.0
107.08547	7654.4
109.06483	1968.6
109.1012	22833.4
111.08046	1820.7
111.11691	4258.4
113.09644	1169.5
119.08542	2793.0
121.10106	9815.1
123.07974	1841.7
123.11671	16761.5
125.09624	2672.7
127.11196	1714.5
131.08545	1385.0
133.10103	5723.0
135.11737	8464.9
137.09717	1481.1
137.13231	10542.4
139.07611	1239.8
139.11142	1527.4
147.11678	6317.8
149.13199	8105.7
151.07544	5390.9
151.11118	1757.1
151.14825	5473.7
153.1274	1325.0
155.14305	5722.5
157.12299	1113.3
159.11732	1695.5
161.1322	5050.9
163.14789	6659.2
165.09065	2233.3
165.12671	1840.0
165.16316	2503.1
167.10548	1270.7
173.13246	1486.7
175.14771	2030.1
177.12668	1440.0
177.1637	5711.7
179.17932	2061.5
185.15405	4797.9
185.59355	1244.5
189.16405	1446.7
191.17883	4741.8
193.16029	1145.4
199.8911	1167.9
203.17932	1901.4
205.19426	1204.4
207.1745	1545.1
222.94112	1259.5
231.21358	1350.2
237.21968	1304.7
251.20172	1934.3
254.24893	1454.8
293.24792	1643.2
305.24884	1935.5
311.51981	1341.2
319.26413	1603.1
319.30051	1421.3
329.28506	1654.5
329.31952	2548.9
333.27927	2408.1
338.37521	1500.0
339.94867	1234.4
343.26169	1618.8
347.29358	7150.7
347.33115	10200.6
357.27682	2538.2
357.31577	6908.0
365.30576	8428.3
374.31247	2641.5
375.28473	12466.2
375.32916	20190.1
379.32062	2607.2
389.34213	1400.3
392.32166	1616.5
393.29269	1988.9
393.34082	12004.5
407.35358	2435.2
411.30957	1393.0
447.34503	1822.9
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HUC
PEPMASS=442.388763
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 7.0783; sirius atomic difference: 9H, 1N, -1O; buddy atomic difference: 9H, 1N, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HUC
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HUC
SCANS=1871
ADDUCT=[M+H]+
EXACTMASS=441.381463427734
FORMULA=N/A
SPLASH=splash10-004i-2609000000-5eaf2bd9bd0d45f2d71c
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
79.05443	4810.0
81.07009	20555.3
83.04919	3034.0
83.08561	7061.1
85.06498	2293.4
85.1011	1758.3
85.8558	998.1
90.66527	1120.6
91.05404	1723.0
93.06989	11485.0
95.08549	25959.8
95.18839	1168.6
97.06476	2973.4
97.10122	7404.1
99.08038	1843.3
103.03895	2126.3
105.06997	6753.8
107.04871	1750.5
107.08551	15083.0
109.06509	1731.6
109.10096	21511.5
109.10702	1537.5
111.04418	1899.5
111.08043	7260.5
111.11666	1989.9
113.06034	2004.1
117.07014	2784.1
119.08546	6931.5
121.10115	21018.4
123.08038	2716.6
123.11667	15100.1
125.09594	5144.0
131.08542	5671.1
133.10109	7503.6
135.0811	1431.1
135.11671	17115.3
137.09615	4731.6
137.13229	7787.1
139.07564	1972.2
139.11198	2043.7
139.14732	1320.7
145.10104	4984.0
147.11685	7719.8
149.13184	8592.8
151.11215	1525.4
151.14822	2392.7
153.12775	2291.8
155.04303	1361.2
155.14299	2579.2
158.11746	1427.6
159.11674	5565.3
161.13226	5606.7
162.8683	1310.6
163.11214	1601.9
163.14828	5660.7
165.09042	1722.7
165.12761	1176.5
173.13216	1782.0
175.1483	4485.7
177.12839	1331.4
177.16428	1840.3
179.14322	1584.0
181.12262	1848.5
185.15393	6303.4
189.12805	1779.5
189.16307	2174.2
191.10701	1838.1
191.17947	1329.7
203.17944	2141.8
207.17471	1365.3
217.19505	1790.5
219.21068	1736.1
221.18985	1689.7
229.1937	1408.2
231.20963	1403.6
235.20518	2409.0
249.22029	1935.0
273.25702	5939.8
291.26816	9002.7
301.25162	7929.6
303.2312	6259.9
305.24756	1905.5
311.27124	1348.7
315.26511	1462.1
319.22571	1928.4
319.26318	44869.0
319.29776	1644.8
329.28378	8298.3
331.2984	2132.8
333.24182	1469.1
333.27979	2117.4
339.26834	2491.2
347.25995	1851.9
347.29504	25333.2
351.28873	2328.8
357.27893	29904.5
361.27087	1629.6
361.30994	4271.6
364.32858	2593.9
365.30502	2350.5
374.31229	2071.8
375.28915	134211.5
379.32245	2030.9
389.30148	2206.4
393.29971	32231.9
407.31302	2940.8
425.32968	1476.8
441.98856	1587.5
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HUD
PEPMASS=442.389106
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 7.0786; sirius atomic difference: 9H, 1N, -1O; buddy atomic difference: 9H, 1N, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HUD
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HUD
SCANS=1872
ADDUCT=[M+H]+
EXACTMASS=441.38180577031903
FORMULA=N/A
SPLASH=splash10-059j-2912000000-a4117d9766625394339e
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
79.05447	17969.1
81.07008	180448.3
83.04925	8275.5
83.08569	143165.2
85.0288	3321.0
85.06496	41474.5
85.10129	15991.7
87.08036	6932.0
90.21254	2670.5
91.05428	10837.1
93.06998	56160.9
95.04919	9610.5
95.08559	410805.5
96.08884	4870.0
97.06494	45137.3
97.10128	119083.4
97.90274	2582.8
99.04406	49183.6
99.08056	39846.1
101.05986	15924.3
101.09629	3555.3
105.07011	24504.6
107.08565	146595.0
108.08908	3533.2
109.06498	125124.3
109.10135	570399.2
109.72273	2196.5
110.09763	2697.0
110.10464	12366.4
111.04404	12420.3
111.0806	52393.7
111.11693	80235.9
112.08432	3006.7
113.05192	5141.5
113.05981	96469.2
113.09612	36796.8
115.03912	3357.1
115.07565	16965.9
115.11168	3271.4
118.48787	2480.6
119.08576	68773.3
120.08931	3339.5
121.0651	6030.0
121.10142	175662.5
122.10494	5895.9
123.0714	4731.5
123.08063	124333.8
123.11701	373929.4
124.12069	8412.9
125.05981	7844.2
125.09624	53158.9
125.13271	26553.0
127.07555	21543.6
127.11193	37195.1
129.09113	31835.1
131.08598	6548.9
133.10153	79156.9
134.10503	2688.1
135.08101	16584.8
135.1171	175589.0
137.06006	3984.9
137.09644	74719.1
137.13281	225053.3
138.09956	3436.5
138.13649	3727.8
139.07576	26434.4
139.11206	34001.3
139.14862	10624.5
141.09135	44505.6
141.12798	10626.0
143.07033	2624.0
143.08565	2594.7
143.10683	17897.3
145.1013	18633.9
147.08087	3974.4
147.11716	71252.0
149.09641	24631.2
149.13272	149343.2
150.13623	5554.3
151.07571	8303.2
151.11217	40967.0
151.14833	158789.0
153.09128	17403.7
153.12746	25664.0
153.16446	3190.6
155.07065	5334.2
155.10699	43778.3
155.14319	6943.1
157.08606	8380.7
157.1012	7250.9
157.12248	9107.8
159.10413	4237.8
159.11676	32179.6
161.09653	10371.8
161.13269	59657.9
162.13524	3442.0
163.07547	7881.1
163.11214	23192.3
163.14816	93349.8
164.15163	2781.0
165.09129	11196.2
165.12753	50360.9
165.16409	55885.6
167.10641	23283.9
167.14325	20559.3
169.08624	9005.4
169.12215	15278.2
169.15852	4361.1
171.10207	5259.0
171.11732	7293.8
171.13846	7488.4
173.08064	3484.6
173.13268	26288.6
174.13684	3288.4
175.11159	10364.5
175.14842	49671.1
176.15253	2934.0
177.09087	3387.2
177.12772	25105.2
177.164	100681.9
178.16701	3953.6
179.10649	11744.5
179.1432	40528.0
179.17944	35265.0
181.08549	3976.5
181.12289	15594.8
181.15854	12691.1
183.10239	6513.3
183.13835	22639.1
183.17451	3067.0
185.11745	2751.5
185.13272	8821.8
185.15329	5850.7
187.13336	3368.3
187.1488	22565.4
189.12851	12743.4
189.16403	49200.2
191.14369	12705.6
191.17963	79263.2
193.12302	16890.0
193.15912	22137.9
193.1953	21523.6
195.13872	17442.8
195.17441	6900.7
197.11729	3784.1
197.15425	19076.1
197.19043	6165.3
199.14871	4972.4
201.1283	3982.9
201.14799	6217.0
201.16501	11547.7
203.14348	9650.5
203.17957	31084.3
205.12233	3382.6
205.15872	11835.2
205.19528	24446.5
207.1386	20334.9
207.17438	24737.0
207.21136	7666.1
209.1535	15649.7
209.19005	7193.2
211.13216	6398.4
211.15004	2814.0
211.16904	8200.7
211.20512	3873.4
213.16501	5634.3
213.18448	4856.6
215.17957	6734.6
217.15912	7529.4
217.19476	21030.6
219.17442	10343.4
219.21106	41709.0
221.15419	10699.8
221.19019	22127.6
221.22629	11055.2
223.16977	16067.4
223.20445	3989.2
225.14893	9792.4
225.18497	9703.9
227.17976	5706.4
227.20049	4905.0
229.19531	10263.9
231.17442	6855.7
231.20993	16899.8
233.18994	9207.7
233.22571	14072.9
235.16872	8737.2
235.20592	9159.5
235.24115	3733.2
237.18501	18210.9
237.22197	6621.4
239.16391	5537.5
239.20094	5839.3
241.21739	3232.8
243.2119	5257.7
245.18985	8129.6
245.22711	8594.5
247.17126	3009.0
247.20599	11657.7
247.24258	5417.0
249.18747	5909.4
249.22163	18443.7
251.20029	12303.9
251.23744	2840.0
253.17941	2992.4
253.21677	4426.2
255.1938	3196.0
257.22565	2942.0
259.24203	3465.0
261.18744	3238.8
261.22153	10303.8
261.25723	2843.1
263.20081	11329.6
263.237	8711.2
265.21671	16240.2
265.25262	3606.9
267.19446	3723.3
267.23221	8906.9
269.24857	3545.4
275.23593	4709.8
277.21756	6907.1
277.25247	11764.9
279.23328	14198.0
281.24747	3961.0
283.23038	2845.0
287.23929	2804.7
289.25333	4513.1
291.23236	4119.7
291.26868	4533.4
293.21594	2669.4
293.24677	12138.5
295.26276	5626.1
301.28909	2701.5
305.24619	6865.7
307.2637	6520.5
311.27286	7263.5
313.2153	3896.8
315.23135	4171.0
315.26651	3413.2
319.26379	6417.0
319.29654	5042.6
321.27893	5414.1
323.25433	3713.8
329.28342	25633.1
331.29886	5544.9
333.24313	5354.7
333.27899	13473.4
333.31424	3715.9
335.26035	3171.1
337.27271	2789.7
339.26706	9410.0
343.26276	5457.9
343.29883	3881.2
343.33624	9267.1
347.25812	5172.6
347.29462	82505.6
347.33698	5707.4
349.27328	6136.0
351.28912	4211.5
353.32016	4832.2
357.27869	63956.2
361.27328	6385.5
361.30896	22261.2
361.34705	71472.3
363.32504	4446.2
365.26505	5083.7
365.30536	46205.7
367.2861	3737.8
371.29431	5854.0
371.33261	43045.6
374.31412	5277.3
375.28964	248088.4
378.34808	6101.8
379.32196	11850.0
379.3584	137072.9
388.32919	5573.2
389.34241	234043.6
393.30029	133615.8
396.35477	2976.7
407.3548	148464.7
411.31259	3089.2
425.32404	23974.9
442.30136	4937.1
447.34674	8004.0
468.53326	3090.9
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HUE
PEPMASS=442.43988
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=21.1
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 7.1294; sirius atomic difference: -1C, 13H, 1B, 2N, -2O; buddy atomic difference: 5C, 13H, 1N) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HUE
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HUE
SCANS=1873
ADDUCT=[M+H]+
EXACTMASS=441.432580371094
FORMULA=N/A
SPLASH=splash10-0597-5944600000-d6d701d4704687d4cc20
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
53.81598	8.4
55.01764	56.5
56.05167	73.0
57.03172	55.3
57.0693	431.7
58.03598	75.7
58.06581	420.9
59.0493	246.2
59.07495	74.4
60.07953	114.4
61.01023	76.1
61.08586	21.9
62.99031	72.0
63.00765	33.5
64.9789	41.3
68.59397	26.2
69.06966	76.1
71.03307	54.4
71.08389	231.5
73.04597	259.1
73.06349	21.5
74.0953	827.8
74.27773	28.1
74.35556	21.3
75.02716	169.4
75.04353	17.4
76.0737	50.0
77.00526	76.3
78.98122	105.5
81.02644	15.1
81.06803	82.2
82.06847	22.1
83.08496	134.9
85.0444	31.6
85.06453	47.5
85.09977	111.0
86.09506	116.7
87.02686	71.1
88.07708	20.3
88.11229	192.9
89.05972	43.2
90.97747	32.1
93.06945	50.6
95.04768	90.7
95.08378	197.9
97.046	105.8
97.06356	188.4
97.09982	221.5
99.04369	46.7
99.06381	120.1
99.07848	122.5
99.11636	30.0
100.05627	13.2
100.96503	54.7
101.04186	299.5
101.05418	165.4
102.04285	83.6
102.06289	48.0
102.12474	115.4
102.98115	14.0
103.05644	258.3
104.98991	26.3
107.08561	75.9
107.96723	46.7
109.03091	11.3
109.10007	195.0
110.06412	26.2
111.04356	42.0
111.0603	102.2
111.07841	185.2
111.11465	61.1
112.11193	37.3
113.01941	19.7
113.03405	28.2
113.0597	74.0
113.07651	75.8
113.13696	34.8
114.1297	26.3
114.31603	14.0
115.05608	485.3
115.07196	68.1
116.05432	13.2
116.95898	72.0
117.03741	118.0
117.07152	120.4
118.07372	28.0
119.00841	35.2
119.05026	173.1
121.06926	18.2
122.09381	89.9
123.04291	330.6
123.0812	174.3
123.1181	66.6
123.4937	8.1
125.0047	22.5
125.06293	12.0
125.08792	30.5
125.14063	29.2
127.07503	38.6
127.08913	41.2
129.04718	26.9
129.07083	31.4
131.06821	26.0
131.08855	26.3
132.08534	74.0
132.98961	82.7
134.96844	59.6
135.11844	40.5
135.70874	6.1
135.97444	32.5
136.08261	124.2
137.05658	112.9
137.09009	145.0
137.13034	5.3
138.06281	110.9
138.09193	36.7
139.07661	85.8
139.10692	17.8
140.08426	23.8
141.01942	17.0
141.0896	43.0
142.11118	48.1
143.02417	21.6
143.08357	76.7
144.01147	10.1
144.99033	296.7
147.06621	34.3
149.13179	43.8
151.07782	30.2
151.112	36.0
151.14667	63.2
153.09236	63.0
153.10527	25.2
153.12437	107.9
154.09096	73.6
155.09897	98.1
157.11809	59.4
157.15714	55.0
158.03876	98.1
159.11993	183.1
160.04604	13.2
160.12375	125.8
161.13579	23.3
163.07663	55.0
163.11417	77.0
163.14766	60.6
164.08128	60.1
165.11142	131.1
166.09369	21.4
167.06586	37.4
167.10481	23.9
167.1227	37.9
167.14073	42.5
169.08746	37.0
170.13312	39.2
171.04556	39.1
171.10919	34.1
175.11232	41.6
177.08917	28.5
177.1655	29.2
178.89761	11.2
179.06969	22.1
179.09744	130.2
179.13846	36.7
181.08028	99.3
181.11755	76.7
181.19531	30.7
183.06015	290.9
183.09969	69.8
183.14375	37.1
185.14813	52.0
187.03206	47.3
188.14626	103.1
190.14096	28.8
191.06374	36.4
191.17426	29.6
193.08488	37.5
195.09653	40.6
196.14154	16.0
197.07639	189.7
197.2139	21.0
198.10881	51.7
198.14236	35.4
199.06827	72.4
199.17664	34.7
201.05507	267.5
202.05098	52.6
202.12506	5.1
202.2141	57.2
203.1347	12.2
207.03166	36.0
207.18173	49.0
207.88013	6.4
209.07513	54.9
210.07841	18.5
210.11864	32.3
213.10701	139.8
214.10245	24.6
214.21944	24.1
215.06995	113.1
215.09531	31.0
215.1259	34.3
215.96786	11.0
216.14799	60.9
219.05803	78.7
220.98701	7.0
221.19562	14.2
223.05862	50.2
223.09489	107.0
223.14684	27.3
224.10059	21.6
225.07419	43.2
225.1136	41.6
226.21539	17.1
227.14677	59.9
229.0878	23.3
231.17302	6.2
233.03523	58.3
233.23213	14.1
235.08928	31.5
235.13574	77.0
236.13931	15.1
237.10815	79.9
237.14993	165.2
237.18752	45.5
237.84082	6.0
238.14326	21.0
239.11942	8.1
239.23666	51.5
240.18398	44.2
241.20259	21.6
243.20975	69.1
245.10342	17.1
245.15393	14.3
247.05687	37.0
249.14038	21.8
251.07973	16.6
251.13261	21.2
253.13722	6.1
254.14316	47.8
254.2435	39.9
255.05321	70.7
255.09738	25.6
255.11546	103.0
256.87408	9.5
257.12192	125.6
259.12671	16.0
259.19601	34.1
261.15042	29.1
263.11435	72.1
263.22836	57.6
265.1358	45.7
266.12228	63.1
268.23532	27.7
269.17001	23.0
269.19864	20.8
269.23843	14.2
271.12384	83.7
271.2554	22.0
271.30118	5.0
273.19278	21.1
275.11584	37.1
277.21829	49.0
280.25311	30.1
281.26465	410.7
282.26273	156.0
282.74222	5.3
283.27625	59.9
284.0831	40.1
284.15927	37.5
287.22333	45.6
291.04373	64.2
295.14554	65.0
296.2312	33.5
297.24722	124.2
298.17941	19.1
298.26886	40.0
299.03763	27.0
299.15771	54.0
299.27893	425.7
299.51852	7.0
300.16263	42.0
300.28238	208.7
301.41635	22.7
303.26556	37.1
305.19952	20.1
305.26633	6.1
307.21954	102.0
309.17099	20.4
311.1239	40.2
311.14536	65.8
311.17905	72.0
311.82321	8.0
312.19153	90.1
313.15283	80.3
313.19955	66.0
314.30154	25.3
315.17514	132.9
315.1937	29.3
316.10327	38.3
317.21054	21.7
317.28915	117.8
317.42719	10.1
318.08524	68.5
318.1636	32.5
321.24698	21.0
324.98636	56.8
325.27136	53.4
327.66089	6.5
329.02441	22.5
329.16205	42.2
329.28772	98.5
330.28033	69.7
331.24176	13.8
332.10837	13.1
334.00479	40.0
337.26514	25.0
338.26147	14.0
341.01706	201.4
342.01764	107.0
345.31677	34.2
346.15045	8.0
347.28854	24.1
349.30035	62.1
351.65582	11.1
352.17889	18.4
353.18918	51.1
353.33289	34.3
353.35248	59.1
354.33319	33.5
355.21741	76.8
355.33572	146.7
356.33725	26.4
357.14487	465.3
357.18491	17.3
357.27689	20.2
357.65637	7.4
358.15225	109.4
359.13852	24.2
359.19669	37.8
359.23911	33.6
360.21954	14.0
361.13205	14.0
361.22299	42.3
366.33401	19.0
366.35413	75.2
367.35251	24.5
367.93896	18.0
368.36703	66.6
369.2403	32.2
369.34705	26.6
371.19968	82.1
371.79532	50.4
372.1344	62.4
372.36566	8.2
373.14417	20.0
373.37317	26.5
374.30121	24.3
374.35349	41.6
375.25531	23.0
375.34958	62.1
377.14877	52.9
380.18094	23.3
382.1749	57.5
382.26132	31.8
383.21527	68.7
383.29056	58.5
384.36264	102.1
384.83606	14.0
385.20239	40.4
385.36133	36.3
386.33755	31.3
386.37875	18.8
387.23987	24.4
388.32147	18.8
389.33557	109.0
390.31006	44.4
391.29907	67.4
396.07169	64.6
397.32498	41.7
400.20517	17.7
401.26959	38.1
407.15335	32.0
407.31467	40.5
407.34973	30.5
408.3187	34.3
409.36551	18.2
410.34384	45.5
411.18164	46.3
411.29462	36.0
411.31668	57.8
412.30121	10.1
412.38773	43.2
413.38705	81.5
414.39487	12.0
418.40921	16.0
421.35773	41.0
421.37912	13.0
424.34842	12.4
424.43271	596.3
424.71048	6.1
425.24786	37.0
425.29147	28.0
425.34103	44.2
425.43613	168.7
425.69629	6.1
426.43848	53.0
429.07666	22.0
429.11267	14.1
442.21417	41.0
442.28397	138.0
442.33109	28.4
442.39044	87.5
442.43964	852.8
443.16522	34.2
443.21735	308.0
443.2525	223.4
443.29706	685.5
443.34647	123.7
443.3772	82.1
443.44296	410.0
443.67255	14.2
444.21677	121.2
444.30115	239.6
444.34061	136.9
444.40204	48.9
444.44928	217.6
445.08395	12.2
445.18805	42.2
445.23724	131.5
445.32913	679.5
445.36395	213.0
445.42197	37.5
445.45218	47.1
445.50934	8.0
445.82486	10.0
446.11844	31.0
446.17697	23.1
446.24866	45.5
446.32486	191.6
446.37527	34.7
446.53693	10.1
446.69226	14.9
447.00717	11.0
447.67615	8.0
448.4339	22.3
581.2962	5.1
613.33728	65.2
856.95209	17.0
1295.82776	17.3
1374.76965	11.0
1613.22656	35.2
1639.43774	8.3
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HUF
PEPMASS=442.440216
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=21.06
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 7.1297; buddy atomic difference: 5C, 13H, 1N) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HUF
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HUF
SCANS=1874
ADDUCT=[M+H]+
EXACTMASS=441.432916064453
FORMULA=N/A
SPLASH=splash10-0596-5638900000-74347fdd1da6daa7a6ef
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
55.05289	181.4
57.07022	31.0
57.27259	14.1
58.06459	740.1
58.08761	10.0
58.64038	11.1
60.02416	113.0
60.08073	33.0
61.00699	67.1
71.08567	374.7
71.1096	22.1
73.04202	40.3
75.02618	67.4
77.00351	365.4
77.03545	12.0
85.10345	76.0
91.05349	123.0
92.99836	129.8
93.06818	35.1
97.04602	120.2
97.08337	87.1
97.10063	112.3
97.20509	28.9
99.06267	71.0
101.04176	138.6
103.05688	339.0
111.0461	266.4
111.1012	15.0
113.04112	62.2
113.05254	16.1
114.12588	51.3
114.137	14.0
115.05756	62.8
116.0907	24.0
116.29354	10.4
117.03755	121.7
117.07368	71.0
118.04604	82.0
121.10261	51.8
125.13137	103.1
127.05876	50.0
129.07152	49.1
131.06134	39.2
139.14375	156.8
141.11166	113.7
143.09039	90.9
143.37039	15.0
144.98976	82.7
147.82806	16.9
155.12524	51.1
156.10748	128.3
157.09932	154.3
157.1402	9.0
158.56787	21.6
159.1212	705.0
159.18384	15.8
159.31271	16.2
169.14456	54.6
170.94206	72.8
171.103	41.0
186.02022	82.3
186.06726	49.3
186.14316	30.0
186.18105	40.3
188.14816	161.6
191.8376	29.4
203.99983	31.1
214.0929	177.1
214.15942	10.0
215.06561	39.0
219.13707	57.9
222.21817	15.0
234.23422	39.0
240.09439	89.5
241.707	27.1
242.08557	13.6
251.27101	6.0
253.248	46.0
261.25372	79.4
270.5777	11.0
271.09253	121.1
281.26199	312.1
282.26666	131.3
283.03073	12.1
288.15094	14.8
295.28784	75.1
296.15256	22.0
297.26303	102.0
298.3454	14.0
299.27655	275.1
300.28146	43.5
310.21793	138.5
311.28485	33.3
313.29153	248.4
313.38647	8.0
317.28699	30.2
319.29565	20.9
323.31601	113.3
329.28506	330.9
330.17258	18.2
331.98114	69.1
338.25598	93.3
345.10104	22.3
347.29169	64.0
348.97147	94.6
352.26562	115.3
353.32333	132.9
353.36151	13.0
355.33267	112.3
356.5433	11.0
359.22931	6.1
360.51303	8.7
361.48831	27.1
362.1362	16.0
363.00461	135.1
365.14233	166.7
365.53741	8.1
366.33731	75.6
368.24692	31.6
368.37228	16.7
368.73282	15.0
369.20111	50.9
369.31503	58.3
369.38086	14.2
372.36606	86.0
373.16364	28.0
373.34448	78.4
374.20251	53.2
374.34622	583.3
375.26105	23.0
375.28125	24.5
375.34872	55.0
378.90714	67.3
379.16113	29.2
382.38898	38.3
382.49167	17.0
383.25546	78.8
384.3642	207.2
385.17426	26.4
386.32434	91.6
387.24374	45.3
393.01141	354.9
394.02371	123.7
396.30322	56.6
397.29745	155.2
397.35471	22.0
406.31552	13.2
409.33475	44.2
410.3295	100.1
411.25592	13.5
411.87985	31.4
424.17868	71.0
424.32077	35.7
424.43106	901.8
425.09518	10.0
425.34094	59.2
425.40332	5.0
425.43369	179.5
425.50378	19.4
425.91241	15.2
426.24234	21.2
436.25162	28.1
440.68185	49.9
442.07779	42.7
442.20917	53.1
442.2984	272.9
442.32523	113.4
442.39066	281.6
442.44189	1574.2
442.55225	14.7
442.80273	79.3
442.9549	33.4
443.11682	29.1
443.17328	7.0
443.25482	33.0
443.29309	37.2
443.33405	729.9
443.40927	51.7
443.59082	22.2
444.0014	21.0
444.15634	5.3
444.7247	21.6
445.23691	17.4
516.27802	186.0
516.36145	20.2
516.40094	10.0
592.07379	11.2
598.12683	26.1
613.32715	48.7
665.41266	20.3
665.80719	26.8
753.58411	24.1
863.45825	16.7
1145.80774	30.0
1654.44348	16.6
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HUG
PEPMASS=442.441071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=21.06
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 7.1306; sirius atomic difference: -1C, 13H, 1B, 2N, -2O; buddy atomic difference: 5C, 13H, 1N) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HUG
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HUG
SCANS=1875
ADDUCT=[M+H]+
EXACTMASS=441.433770556641
FORMULA=N/A
SPLASH=splash10-0596-7738900000-c0a0e20c79bc26f241fd
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
55.05221	43.2
57.0693	365.8
58.06513	1423.2
58.21798	8.0
59.06231	211.4
59.07781	20.4
60.02682	145.7
60.04282	19.3
60.05653	10.1
60.08062	109.2
61.00824	26.0
71.08452	194.7
72.08871	40.1
86.09408	134.1
88.11216	189.1
92.99886	114.1
93.019	6.4
97.04817	390.7
97.09927	234.6
97.1351	9.2
99.06362	91.8
99.1179	6.0
101.03902	68.9
102.9616	76.0
103.01823	121.4
103.03522	51.2
103.05794	278.1
103.09774	6.0
103.11185	5.1
103.39926	17.7
104.05434	323.3
104.07446	43.4
114.98008	173.5
115.00951	87.2
115.05956	29.0
117.0713	281.4
117.17165	19.8
117.28062	13.2
119.71062	11.2
119.9599	12.7
120.06808	112.1
121.01167	99.8
124.96716	97.2
124.99233	7.8
125.02075	125.5
125.13103	227.4
125.18653	6.1
129.47876	6.0
131.01701	76.2
131.04915	47.2
132.07812	68.0
132.9897	54.2
135.02563	114.3
145.10608	56.5
145.99844	220.7
146.10559	50.2
157.10695	73.5
158.10907	69.0
158.13936	7.1
159.12007	293.0
160.01099	53.3
171.04385	18.6
172.10898	41.0
175.14331	144.5
175.16794	35.0
183.15483	107.5
188.14565	35.6
190.14293	94.1
190.16269	55.6
191.06445	12.9
191.84723	6.1
200.07368	80.4
201.05325	235.5
201.08189	23.0
201.35201	12.4
205.18779	108.4
215.07431	160.0
215.13614	5.3
226.2155	79.0
255.14679	21.1
261.15262	116.6
266.62067	158.9
266.66873	6.1
269.15399	15.6
281.26535	358.8
281.61185	17.0
283.26672	104.0
283.32315	6.1
283.73407	14.0
291.21597	97.0
299.27515	198.3
299.83368	40.0
299.98206	8.2
300.11877	11.0
301.25366	30.9
312.23096	47.3
312.30603	20.5
312.72247	10.2
313.14273	95.6
315.2948	85.4
323.21936	63.0
323.5639	34.0
324.33087	27.3
325.18463	67.4
325.89893	11.6
327.30569	67.0
328.82263	31.0
329.25031	67.5
329.28271	79.3
338.24026	55.1
339.26474	77.5
343.98904	14.8
347.29129	42.2
351.2887	67.8
352.25983	63.0
353.32556	5.5
353.36151	37.4
354.3172	12.2
355.21991	86.9
355.34314	106.2
359.56845	21.7
361.01248	35.2
361.19778	100.1
363.00378	125.1
365.14264	81.5
368.25467	67.4
368.37631	305.6
368.46109	15.8
368.67944	23.0
369.24966	45.4
369.31644	42.5
369.52734	5.1
370.24918	20.1
370.27545	24.1
373.25146	47.2
373.34549	35.1
374.34268	495.1
375.4361	15.1
375.9209	55.3
378.84521	92.2
382.33231	59.4
383.23398	43.8
384.36542	140.7
385.26993	29.4
386.31427	59.0
386.37973	42.3
386.86664	18.2
387.25031	31.6
392.26059	119.8
392.36209	5.0
393.01157	607.1
393.13345	58.0
393.30731	14.8
394.0159	32.2
396.27264	77.8
397.21722	64.2
407.26639	47.8
408.354	37.1
410.28317	66.4
410.34619	58.7
410.38052	104.0
411.26709	84.3
411.85181	59.0
412.58542	16.1
424.306	30.2
424.35614	152.8
424.43311	858.4
424.54367	6.1
424.67972	11.1
424.80148	13.1
424.96008	64.4
425.43069	23.1
427.02115	7.8
442.13962	110.6
442.19455	41.1
442.29404	60.2
442.32693	206.1
442.43936	1322.1
442.54044	19.8
442.88177	21.2
443.20529	100.7
443.25754	99.8
443.29251	123.4
443.3331	593.5
443.4386	105.8
443.47485	9.0
443.53287	29.1
443.64563	8.0
443.75159	38.8
443.77167	41.5
443.81104	7.1
443.86261	38.2
444.33096	25.0
583.38599	115.1
688.26733	47.8
891.80518	15.4
1230.31946	21.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HUH
PEPMASS=442.466498
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=21.06
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 7.156; sirius atomic difference: 2C, 17H, 1N, -3O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HUH
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HUH
SCANS=1876
ADDUCT=[M+H]+
EXACTMASS=441.459197802734
FORMULA=N/A
SPLASH=splash10-0002-3219300000-fb88a142698a557c358f
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
56.0486	51.1
58.06447	1390.9
58.09342	29.0
58.27896	15.2
60.02421	91.0
60.04472	261.5
61.03267	17.2
63.98803	108.3
71.08168	128.8
74.09421	98.0
80.0519	123.1
86.09586	136.7
97.04572	44.1
97.15924	20.9
98.34788	8.1
99.05982	166.9
99.11444	5.0
100.94891	178.1
101.03864	29.0
115.05714	337.5
115.09483	6.0
116.08952	89.5
127.05409	21.2
127.0917	106.9
130.16003	120.0
131.05266	60.2
131.08931	81.5
146.15038	112.1
159.11716	267.0
159.14827	15.1
182.97217	87.1
183.04631	25.8
187.278	18.0
187.94437	22.2
219.47592	6.0
228.10904	45.5
230.06194	25.3
235.20328	61.0
237.10895	44.1
239.21448	64.4
242.28181	431.3
242.35574	12.1
265.14502	22.2
271.20825	37.3
281.26807	216.1
281.29993	21.0
281.36105	5.0
287.08014	10.0
297.26093	187.7
299.27457	221.7
300.60962	7.9
311.27606	99.3
313.99387	38.8
329.28302	183.0
346.97107	99.0
347.27716	149.2
347.29471	128.0
356.32892	37.0
363.93723	36.5
368.31949	35.8
368.36563	83.3
368.55334	20.6
374.33521	144.5
376.285	12.0
378.26584	61.1
378.96692	64.0
379.16211	43.8
393.0188	28.6
394.00952	53.1
394.21387	46.1
394.24701	5.5
394.97397	11.4
397.25244	13.6
397.41302	4634.5
397.48669	76.2
397.52057	25.0
397.59384	12.5
397.72314	47.2
397.83478	154.2
397.8768	22.6
398.08997	8.4
398.15173	16.4
398.38058	19.3
398.4115	94.0
398.49158	20.0
398.53351	19.0
398.88071	40.0
399.10922	17.2
399.3804	17.8
403.87204	12.1
409.92859	44.2
410.17551	69.7
410.30957	29.2
410.97015	114.2
411.13409	62.6
424.37183	38.1
424.43057	427.2
424.55786	29.1
424.74896	13.2
425.20984	12.0
425.43912	47.4
442.12878	38.2
442.23563	123.5
442.30371	48.3
442.35535	40.0
442.44391	558.0
442.75742	39.2
443.20358	27.3
443.29401	85.0
443.32889	367.2
444.09171	10.3
444.37491	10.0
623.38599	34.0
634.39099	59.4
725.38568	36.7
997.43359	7.2
1524.76709	67.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HUI
PEPMASS=442.562927
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 7.2524) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HUI
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HUI
SCANS=1877
ADDUCT=[M+H]+
EXACTMASS=441.555627246094
FORMULA=N/A
SPLASH=splash10-053r-0025975000-ead32fe9b0f70cd03a8a
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
112.09093	17.2
126.20486	71.8
128.31342	6.8
129.16257	182.6
130.16634	200.9
131.14671	61.7
132.08403	80.2
135.1777	39.0
136.09236	431.5
138.13771	60.5
139.11397	53.5
140.19537	271.9
141.2025	124.4
142.14915	94.2
143.2188	311.8
144.13516	79.9
145.14679	37.0
146.0614	29.2
147.13846	430.2
148.24423	85.1
149.28244	27.3
150.3597	9.3
151.11235	11.0
153.24173	58.4
154.10101	73.9
155.1658	85.6
157.08478	912.2
158.17413	230.3
159.16858	945.7
160.28659	288.2
161.15814	31.1
162.27792	17.1
163.14099	15.0
165.38399	43.5
166.28352	100.0
167.15498	901.9
168.12628	116.9
169.25824	32.7
171.12669	2986.1
172.22269	244.3
173.24651	174.1
174.22861	36.9
175.216	888.4
176.30023	127.0
177.30292	22.2
178.14606	29.9
179.62714	104.7
180.30554	22.3
181.19202	438.6
182.34662	54.4
183.19482	238.8
185.09923	1696.3
186.14545	756.1
187.10928	856.8
188.23256	173.3
189.24248	124.9
190.36172	107.7
191.14795	95.1
194.20419	108.9
195.26845	54.0
196.23438	33.9
197.21332	276.7
198.21373	137.3
199.13568	6424.5
200.21501	514.5
201.23343	403.8
202.15021	252.5
203.13971	1177.7
204.15565	7254.9
205.15714	5302.4
206.16034	1339.6
207.20129	296.9
208.18604	120.6
209.1972	203.8
210.53903	36.7
211.39139	119.0
212.27377	109.6
213.28284	290.0
214.27686	284.3
215.23706	462.6
216.34128	222.4
217.30078	242.0
218.10721	80.5
219.22118	33.6
221.13696	123.2
222.10011	10.1
223.42999	83.0
224.18723	47.0
225.22345	198.0
226.20447	58.8
227.1682	305.2
228.11206	124.4
229.24731	132.9
230.3878	366.4
231.18651	867.1
232.16125	5727.9
233.16022	4241.3
234.15544	1566.9
235.24207	455.9
236.16122	89.6
237.13326	187.7
238.18668	231.8
239.17068	132.1
240.2269	203.2
241.20615	169.5
242.17044	325.2
243.45316	73.2
244.32013	317.2
245.23831	108.9
246.18713	569.0
247.35489	57.4
248.22095	111.9
249.31171	174.7
250.30093	70.9
251.19318	167.5
252.22125	226.9
253.19388	192.1
254.27716	424.2
255.41296	368.1
256.2728	205.2
257.23889	101.1
258.31747	261.1
259.37363	226.6
260.29321	515.6
261.21353	536.0
262.24374	297.7
263.34814	230.2
264.25677	87.1
265.15384	26.8
266.82986	4027.2
268.03113	368.0
269.33905	280.7
270.1731	247.8
271.47516	244.0
272.21976	2158.6
273.26749	427.1
274.22382	94.8
275.21378	38.8
277.18375	268.4
278.27798	273.2
279.13681	394.4
280.17804	2207.4
281.3154	774.5
282.32263	183.9
283.32706	339.7
284.35593	228.7
285.35199	58.3
286.36212	130.8
287.44116	61.9
288.26633	487.1
289.22302	248.1
290.31421	231.9
291.3031	44.8
292.75949	902.2
293.41769	422.3
294.41577	201.0
295.39954	334.0
296.2511	1641.6
297.27472	355.7
298.19534	2265.1
299.27078	1882.3
300.27448	356.8
301.10861	200.8
302.27304	375.7
303.24936	93.4
305.01318	931.6
306.18198	2657.2
307.21069	2271.9
308.26291	801.0
309.44205	385.2
310.22617	282.7
311.20453	1064.7
312.28583	307.8
313.27509	180.9
314.2749	729.3
315.46863	293.7
316.22424	144.1
317.33731	2994.6
318.24588	372.1
319.3082	345.1
320.31995	133.1
321.36328	396.0
322.22537	668.2
323.3309	291.8
324.32336	255.6
326.07578	541.7
327.20145	1520.9
328.3504	377.8
329.27744	2185.2
330.2963	235.9
331.24341	313.9
332.37061	226.1
333.3414	1938.6
334.43372	121.9
335.34512	106.5
336.2525	391.2
337.50888	267.8
338.56219	823.4
339.31509	411.2
340.43936	349.1
341.323	201.6
342.20883	251.2
343.26492	304.2
344.27603	98.9
345.07339	60.1
345.7663	346.6
347.29831	4349.7
348.43814	231.7
349.47055	4020.7
350.34592	280.9
351.31815	215.2
352.55634	217.0
353.40778	497.3
354.2915	351.1
355.21976	237.0
356.16949	201.5
357.1488	332.2
357.98782	698.5
359.27887	1835.1
360.39688	1253.6
361.49228	840.5
362.32767	391.5
363.43964	967.1
364.55609	579.1
365.46548	666.5
366.45502	1726.2
367.22351	2578.9
367.92267	984.2
369.29465	1437.5
370.46429	1308.7
371.39175	874.2
372.35876	420.7
373.60364	420.8
374.91031	5100.7
375.82544	4185.5
376.93677	1390.3
377.87015	404.7
379.33316	856.5
380.13275	214.9
381.22299	733.6
382.49109	851.8
383.88785	5842.5
385.12946	1061.6
385.77026	473.1
386.42276	405.7
387.46033	230.5
389.00226	7172.6
389.80771	1673.3
390.96783	289.9
392.9173	4272.3
394.00287	1080.7
395.15964	305.5
396.33386	1297.2
397.8356	32347.9
398.85516	1410.0
400.04404	359.4
400.77863	225.6
401.3819	548.0
402.09668	153.7
402.9574	287.7
404.5918	1955.4
405.55792	1001.2
406.31219	623.9
407.39487	2368.0
408.04819	912.5
408.89975	141.7
410.43286	1236.2
411.52048	1353.1
412.47577	654.1
413.58337	868.5
414.34427	5505.6
415.26553	482.3
416.10187	656.5
416.93872	1100.8
418.4068	1449.4
419.55316	2411.6
420.52252	1836.0
421.58423	1485.2
422.40167	857.0
424.25455	18191.8
425.26321	4447.9
426.57199	5167.8
427.5986	5147.8
428.30078	4332.2
429.32532	626.2
430.98813	69257.7
432.13043	10402.4
432.99606	22290.8
433.90781	5570.6
435.03381	2075.7
435.95255	1674.6
436.65265	2276.4
437.59241	118.4
439.34592	88.8
441.13052	204.5
441.74042	35.1
442.45874	350.9
443.38983	11.7
444.0351	91.1
445.07745	270.2
445.83038	25.6
447.84576	86.3
449.17804	129.0
450.18811	30.8
451.18042	377.9
452.45129	163.6
453.64166	1332.6
454.3327	916.8
455.41467	101.6
456.47159	517.5
457.70959	162.6
458.49872	80.8
459.31744	382.8
460.5347	254.5
461.37408	63.8
462.41412	6260.1
463.65207	449.5
464.77341	166.5
465.43506	166.3
466.29575	117.1
467.29001	426.9
468.34686	2392.8
469.32687	895.2
470.3942	339.5
471.46579	1710.7
472.43661	1899.8
473.40036	114.3
476.16785	933.9
477.50531	331.9
478.49417	136.4
479.99649	345.2
481.03018	161.8
482.77194	79.8
484.6799	1758.4
485.353	3874.2
486.30957	1353.4
487.27115	700.8
488.32932	260.4
489.51965	293.9
490.32562	314.1
491.37711	128.8
492.65897	373.0
493.5358	402.7
494.41666	262.1
495.39426	225.0
496.23059	111.6
497.02518	109.7
498.14825	227.1
499.6434	155.0
500.59744	214.8
501.5675	94.3
502.65381	189.2
503.42868	72.0
504.37683	216.4
505.44934	103.4
506.40811	232.8
507.362	19.0
508.32922	142.4
509.39157	74.3
510.31583	367.9
511.45959	208.5
512.4704	111.8
513.76459	50.3
514.37775	240.8
515.40582	412.0
516.11151	72.2
516.83405	260.6
517.75641	268.8
518.53149	289.8
519.48425	513.5
520.35663	460.7
521.40302	275.3
522.25549	37.4
523.53076	453.6
524.41217	617.2
525.38904	286.4
526.15253	41.9
526.91608	32.9
527.58636	157.1
528.41577	177.3
529.41968	317.0
530.41187	92.2
532.38037	25744.0
533.38373	6122.2
534.39838	356.8
535.44122	43.2
536.42206	71.2
537.53809	206.2
538.37921	236.8
539.41669	813.5
540.59558	344.6
541.42743	737.2
542.42981	539.4
543.48926	531.3
544.48199	238.8
545.43774	204.0
546.92987	6632.0
548.16211	956.0
549.56561	1437.2
550.52814	1090.7
551.44061	265.7
552.43738	233.1
553.4939	88.9
555.50879	46394.4
556.35663	3999.8
557.2738	477.3
558.6947	145.1
559.69531	49.4
560.6731	170.6
561.43213	447.9
562.70837	372.5
563.55719	337.7
564.51416	22493.1
565.39459	1388.3
566.40228	390.8
567.41846	2066.1
568.61273	2742.1
569.50299	1528.1
570.48792	440.4
571.91168	1679.0
573.03418	214.8
574.49731	885.9
575.47003	1538.9
576.41833	4462.2
577.41254	5641.5
578.42365	2447.2
579.31445	1014.2
580.19812	798.3
581.42072	125.9
582.36017	475.9
583.40674	229.6
584.38489	3832.7
585.44104	1803.8
586.50024	565.8
587.51935	143.4
588.6684	703.4
589.50769	523.7
590.38647	114.5
591.41309	38.0
592.85449	430.0
593.51331	304.8
594.60077	339.8
595.4162	65.1
596.48859	1918.2
597.50647	3704.3
598.37476	477.5
599.40851	134.2
600.44507	8.8
602.0791	1937.4
602.85339	519.3
603.5907	201.3
604.41174	331.6
606.01166	18575.4
606.97955	2276.6
608.16589	543.5
609.453	509.5
610.72864	8088.9
611.42041	5850.2
612.422	436.7
613.80878	448.1
615.07104	7858.9
615.90936	690.2
616.73535	264.4
617.76178	126.3
618.56635	309.3
620.01392	5380.7
620.83044	335.5
621.45947	189.1
622.46667	154.1
623.5647	206.4
624.38666	205.7
625.38245	115.7
626.56195	116.9
627.84845	133.2
628.50598	432.1
629.49646	158.2
630.67114	45.3
631.54663	164.1
632.79376	200.4
633.43958	2736.4
634.41919	781.5
635.49854	238.9
636.44604	136.8
637.53705	279.0
638.45953	262.3
639.39343	81.8
640.56805	203.7
641.39594	326.2
642.50122	349.3
643.52954	186.1
644.26825	68.6
645.30573	21.9
646.43201	13.2
647.63391	157.9
648.46448	1433.3
649.45282	3773.1
650.44635	10870.2
651.45062	17726.1
652.45392	5747.5
653.44623	1715.2
654.47101	672.1
655.53662	230.8
656.4679	61.4
657.48553	264.6
658.36493	103.9
659.40027	104.4
660.54089	176.3
661.53271	596.0
662.42273	208.5
663.44562	223.2
664.47675	232.7
665.47858	63.0
666.5127	112.3
667.33044	26.0
668.52283	20.2
669.58923	225.6
670.46692	166.9
671.44818	98.3
672.57935	158.8
673.44086	158.9
674.36865	69.9
675.87054	294.9
676.49664	593.6
677.46393	512.4
678.55615	774.0
679.40259	1379.9
680.45862	1803.4
681.52289	647.2
682.39459	356.4
683.53088	39.9
684.57959	29.3
685.34949	11.6
686.4162	46.8
687.49725	26.1
690.41693	117.4
691.46362	102.1
693.28363	2168.2
694.48523	656.7
695.44592	110.9
696.3866	16.1
697.4765	1604.0
698.44415	756.6
699.51343	354.4
700.55829	84.5
701.71954	121.3
702.37256	35.2
703.39673	19.2
704.60461	83.0
706.18359	96.9
707.46954	849.5
708.43066	833.4
709.40979	280.4
710.5365	129.7
711.48584	101.6
712.54492	133.7
713.54572	66.5
714.54523	252.7
715.48804	137.9
716.41888	36.6
717.47131	74.4
718.4101	207.4
719.34357	26.2
720.40607	174.6
721.52087	48.1
722.63104	70.2
724.58344	582.3
725.47314	1454.2
726.53717	698.6
727.55109	248.4
728.49811	198.7
729.46606	33.5
730.38336	80.3
732.3822	43.3
733.34302	46.1
734.47266	44.1
735.40253	226.7
736.46936	260.9
737.40192	272.9
738.45062	127.4
739.47363	222.1
740.49854	115.1
742.5246	164.1
743.61145	19.0
744.89734	29.5
745.58569	10.6
747.58447	24.4
748.66132	67.8
749.34241	120.9
750.66833	64.3
751.50299	32.2
752.52753	323.4
753.41815	76.0
755.33569	237.6
756.42987	44.7
757.54681	52.4
759.5387	206.9
761.4447	53.5
762.63745	14.2
763.32941	17.2
764.75281	20.2
765.58325	79.2
766.45966	300.5
767.53949	876.7
768.44629	477.3
769.55695	265.6
770.60852	196.2
771.65906	80.1
772.59436	87.5
773.8028	9.9
774.62335	100.3
775.46881	35.4
776.51056	416.1
777.48962	286.1
778.52637	121.9
779.49683	100.9
782.45465	81.8
783.49823	114.2
784.50964	960.8
785.552	723.9
786.62677	212.3
787.62994	48.5
788.64111	33.5
789.58557	12.0
790.36981	6.4
794.44397	1005.9
795.39404	727.6
796.61578	99.0
797.53778	47.7
800.0708	11.6
807.50098	8.3
812.86713	22.6
815.9762	22.6
820.58746	44.6
822.58447	20.5
823.52222	43.7
825.67822	34.1
826.45428	35.4
829.5213	13.3
831.42261	29.8
836.62103	51.2
837.33105	119.0
838.33099	76.2
840.49933	6.9
842.65729	14.0
843.51001	53.5
846.33954	46.9
849.83105	25.2
851.31873	22.2
855.58258	462.5
860.65765	57.2
861.53857	67.8
862.6203	72.3
863.65222	10.4
865.14008	69.9
866.72662	7.3
868.57843	32.3
873.46307	27.5
877.82123	64.8
878.50476	47.7
889.5307	97.3
890.45276	17.3
893.58765	16.6
901.74689	18.4
904.67267	19.2
905.63385	35.8
907.52155	98.9
908.73236	7.4
918.49963	14.8
923.62988	44.8
924.50549	95.4
925.58368	29.1
926.67291	32.3
927.66785	20.3
933.58514	17.4
934.57422	17.1
935.56342	117.6
937.58929	10.5
941.53223	28.2
943.14557	18.1
949.30267	7.3
951.57111	105.2
952.49744	17.9
953.53125	35.4
954.47473	45.8
956.62433	25.9
959.66132	25.0
966.53107	17.6
968.99292	33.3
992.69153	14.5
1012.65979	12.4
1032.77295	11.1
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HUJ
PEPMASS=442.563171
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 7.2527) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HUJ
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HUJ
SCANS=1878
ADDUCT=[M+H]+
EXACTMASS=441.555871386719
FORMULA=N/A
SPLASH=splash10-053r-0125984000-92687dd430487b8c269e
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
112.98473	7.5
126.18114	34.1
129.21678	35.2
130.16287	110.1
131.29089	27.2
132.02969	77.7
136.18898	49.7
137.21651	4.9
138.21179	33.5
139.10876	9.8
140.12944	79.0
141.13542	129.7
142.15411	55.7
143.2381	73.1
144.30594	42.5
145.22809	29.3
147.15851	171.5
148.28798	29.9
149.19449	14.2
150.15259	16.5
151.08084	15.2
152.20886	5.7
153.15036	32.3
154.19315	31.0
155.16309	100.5
156.51221	62.7
157.22231	308.0
158.09811	190.7
159.12827	857.1
160.15228	99.5
161.09729	12.8
162.2007	9.8
163.54758	69.4
164.31812	23.6
165.14285	36.0
166.12541	21.5
167.12061	269.0
168.21387	37.1
169.15802	71.9
170.19916	88.4
171.24303	1189.0
172.21368	61.5
173.21577	33.4
174.27696	54.8
175.16833	467.7
176.23965	36.0
179.20602	19.9
180.28308	39.8
181.22156	72.2
182.19168	54.5
183.27524	121.8
185.10252	637.3
186.14093	337.3
187.13089	597.7
188.19394	125.4
189.03473	34.7
190.1881	15.5
190.97992	20.1
192.19043	18.9
193.20032	18.6
194.19246	38.0
195.26987	24.0
196.62396	45.3
197.29659	104.5
198.27435	79.7
199.14951	2407.9
200.1947	191.5
201.21257	171.1
202.19443	89.6
203.21481	464.0
204.17194	3471.6
205.16144	2735.1
206.22507	496.6
207.25703	132.0
208.12157	78.0
209.1199	9.2
210.24869	21.2
211.2673	70.4
212.20557	39.8
213.22968	75.8
214.36816	120.0
215.17999	63.0
216.27127	87.7
217.24519	119.9
218.30215	30.1
219.20259	42.1
220.40651	38.6
221.28625	42.9
222.22336	18.7
223.15515	20.2
224.26311	48.0
225.2415	70.7
226.06458	49.9
227.23175	147.4
228.32791	56.2
229.26376	98.3
230.17798	272.7
231.20386	536.7
232.18262	2471.1
233.17801	1983.9
234.18735	739.2
235.24969	203.7
236.27713	34.1
237.15471	40.7
238.52344	62.0
239.21927	46.6
240.12186	38.2
241.34882	48.4
242.23367	234.5
243.28012	232.8
244.28375	126.4
245.30588	57.1
246.34457	164.5
247.2233	31.6
248.57343	58.9
249.29199	182.8
250.38202	132.3
251.23087	108.5
252.17532	98.3
253.24649	145.5
254.30389	98.9
255.26025	90.1
256.17395	77.1
257.23917	108.4
258.30661	136.9
259.36786	139.9
260.28027	236.7
261.22833	313.4
262.31601	130.5
263.29483	130.8
264.28003	47.3
265.79886	70.0
266.82877	1583.9
267.97372	102.9
269.60455	49.7
270.26834	151.1
270.90164	22.7
271.50656	46.4
272.25702	809.5
273.22525	221.1
274.32578	73.0
275.30673	48.1
276.36288	39.4
277.23798	54.9
278.27438	128.9
279.32217	153.1
280.29483	610.2
281.33389	254.4
282.37109	99.5
283.34521	214.2
284.19379	86.1
285.16037	41.0
286.17776	187.4
287.24503	90.7
288.26083	206.0
289.30981	134.0
290.39435	34.3
291.15594	138.7
292.52747	254.9
293.30707	247.2
294.30756	109.3
295.22067	89.0
296.21182	657.7
297.37006	116.7
298.22009	649.2
299.24973	460.4
300.3678	293.6
301.30768	147.6
302.35703	54.6
303.26663	40.7
304.25345	92.7
305.31934	259.8
306.24786	1100.2
307.24634	874.6
308.24133	464.4
309.36044	215.6
310.31006	178.7
311.24655	407.6
312.25076	48.3
313.47601	125.3
314.43774	330.8
315.39801	109.8
316.27115	113.9
317.30508	1019.8
318.3688	316.1
319.50049	131.4
320.38821	119.2
321.35141	122.9
322.27118	275.3
323.3201	67.4
324.44156	103.9
325.50272	190.8
326.43149	242.3
327.315	338.4
328.51025	179.4
329.28012	1168.2
330.22101	78.3
331.00156	111.3
332.13104	118.1
333.17148	571.0
333.77438	253.0
334.55188	95.8
335.297	85.8
336.41422	197.5
337.414	141.8
338.56201	347.8
339.35599	218.7
340.26068	74.9
341.3627	157.0
342.36798	74.9
343.3269	191.1
344.90918	161.1
346.39868	246.0
347.29297	1968.5
348.42639	79.6
349.51984	1467.9
350.33899	138.6
351.38776	209.1
353.00745	377.7
353.99072	239.6
354.98029	172.9
356.48361	304.1
357.42319	421.7
358.33224	400.9
359.30386	347.6
360.27914	170.0
361.50873	505.6
362.32806	325.9
363.47232	464.5
364.56128	217.6
365.3515	160.1
366.53094	816.6
367.29169	1253.6
368.08975	384.3
369.2637	594.8
370.39447	500.5
371.29971	269.5
372.31799	111.8
373.23871	95.5
374.88626	2142.4
375.84592	2214.4
377.00009	745.6
378.06927	190.6
378.69424	15.7
379.43823	357.0
380.12875	290.2
381.09766	204.4
381.76242	142.5
382.65369	266.6
383.87115	2182.7
385.10736	661.2
385.98669	420.9
387.3284	230.3
389.03149	2974.5
389.79553	576.3
390.5773	41.1
391.50021	151.0
392.98865	1527.0
394.05408	532.3
395.27002	181.0
396.31519	945.6
397.85483	11540.4
399.0358	699.0
400.09299	263.6
401.04349	269.9
402.03397	258.0
403.17612	207.6
404.15414	549.5
405.14114	545.6
406.24734	646.5
407.55524	1245.6
408.33374	151.9
409.22736	357.0
410.37573	431.7
411.56268	746.5
412.27951	309.8
412.94815	310.8
414.25662	2878.9
415.35071	236.0
416.1626	403.6
416.98569	642.1
417.99301	399.0
418.92993	495.3
420.09262	737.1
421.01254	683.1
422.09375	737.4
423.59631	1015.2
424.40598	6928.2
425.42172	1244.2
426.66183	1475.1
427.67294	1842.6
428.39273	1079.3
429.44669	695.6
430.96692	26467.3
432.13943	4215.9
433.01895	10945.8
433.85309	2323.2
434.65421	1545.1
435.76077	1224.1
436.63663	889.0
437.53989	16.5
438.32556	21.9
439.44315	25.3
440.20575	4.0
441.68582	49.9
442.73386	108.1
443.58582	16.1
444.20447	15.7
445.02542	68.9
446.31219	34.4
447.50189	20.2
448.63062	139.3
449.33682	19.4
450.40881	67.1
451.35703	56.8
452.21155	160.3
453.702	786.8
454.42148	321.1
455.50406	100.7
456.48932	395.5
457.31198	155.5
458.5246	82.1
459.49866	217.6
460.48514	221.4
462.43622	1906.2
463.39047	278.7
465.04437	220.0
465.69189	52.6
466.5488	115.6
467.44452	256.3
468.44629	788.5
469.40613	542.9
470.45654	289.9
471.35449	715.2
472.2402	376.9
473.60214	63.1
474.66617	174.6
475.97482	179.5
476.70966	71.6
477.3728	35.3
478.75299	167.3
479.69821	59.2
480.47504	130.5
481.90054	212.0
482.82233	86.6
483.96429	461.6
485.26764	1712.7
486.37738	429.9
487.35953	205.8
488.17569	175.4
489.32834	250.6
490.28918	337.5
491.48996	206.7
492.53006	100.8
493.80893	139.2
494.52469	243.9
495.31317	215.8
496.43567	134.3
497.21307	92.8
498.11246	114.0
499.16641	70.6
500.10477	193.3
500.88013	51.5
501.6131	154.2
502.41815	261.0
503.82913	31.2
504.54797	123.3
505.57645	118.8
506.40451	189.0
507.21802	179.3
508.34222	184.0
509.10239	302.9
510.34134	278.4
511.61969	331.3
512.47473	135.8
513.5188	138.2
514.63226	137.2
515.44977	227.0
516.3432	268.1
517.38196	97.0
518.53351	226.3
519.5755	805.0
520.5246	363.4
521.48676	90.8
522.48022	223.9
523.30908	153.9
524.39362	215.4
525.48779	179.5
526.4859	106.8
527.50409	139.2
528.46545	91.0
529.47815	209.6
530.37372	96.9
532.40393	10702.9
533.43872	2530.9
534.51288	232.0
535.55902	152.5
536.54211	147.7
537.96509	95.7
539.13635	366.1
540.20551	194.4
541.35101	273.8
542.34271	388.1
543.23895	287.8
543.86523	8.5
544.59583	35.3
545.58118	54.2
546.7243	1557.1
547.42615	1103.8
548.44843	375.9
549.58508	772.1
550.48969	467.5
551.54126	177.9
552.45764	89.1
553.45874	104.0
555.53601	17761.1
556.36249	1299.9
557.37189	105.7
558.35852	198.6
559.62213	140.7
560.50116	193.6
561.67529	189.5
562.56268	206.4
563.55524	218.6
564.56238	7835.8
565.40363	470.2
566.39368	201.8
567.44769	842.1
569.06006	6781.7
570.06677	1558.0
570.93146	215.1
571.94562	1185.4
573.53296	77.6
574.54034	236.0
575.47253	774.0
576.45862	2031.9
577.47723	3014.9
578.4668	1171.7
579.43665	643.6
580.59625	118.0
581.80212	124.5
582.56519	150.5
583.4538	198.4
584.45959	916.7
585.4527	586.4
586.39539	142.4
587.75348	210.6
588.57715	537.7
589.54962	190.3
590.49677	155.9
591.46906	16.0
592.47186	149.3
593.37555	118.2
594.52197	150.2
595.63177	103.2
596.59424	981.7
597.55139	1408.9
598.55359	293.1
599.42603	11.8
600.58405	47.5
602.13861	479.4
602.84937	280.7
603.76477	126.6
604.41779	93.9
606.06683	7488.3
607.0528	864.0
608.39783	189.0
609.45642	154.2
610.72656	2885.9
611.4599	1954.4
612.46936	185.6
613.35095	224.2
615.03723	3890.8
616.61011	127.0
617.55292	46.2
618.53339	117.6
620.09424	1982.0
621.33862	102.3
622.28345	29.5
623.48279	141.3
624.42865	193.9
625.4165	142.0
626.53326	93.1
627.40417	96.4
628.56836	257.1
629.52972	81.4
630.52155	86.8
631.47729	33.2
632.51526	132.6
633.43866	723.3
634.42657	413.7
635.27753	34.8
636.49915	46.6
637.4469	88.2
638.52222	65.3
639.28729	35.4
640.4472	44.6
641.479	82.8
642.4906	134.5
643.43707	73.3
644.45746	69.6
645.83386	30.2
646.60638	8.3
647.48944	67.8
648.53876	585.3
649.49371	1971.7
650.48175	4696.2
651.47705	7819.3
652.49237	2535.7
653.54041	619.2
654.51459	309.0
655.45374	75.6
656.4433	115.5
657.52643	66.9
658.2926	38.7
659.48956	77.0
660.59424	161.1
661.43579	253.6
662.39368	90.7
663.43658	58.6
664.71063	66.2
665.47845	87.3
666.46906	54.7
667.43018	5.0
668.55737	49.3
669.37201	39.4
670.49915	93.5
671.47992	35.3
672.58569	69.2
673.37146	20.5
674.4317	30.8
676.32013	332.9
677.55389	111.1
678.48804	293.1
679.4873	510.0
680.46338	535.8
681.55884	310.3
682.58429	98.0
683.46777	63.0
685.29205	40.8
686.58612	16.1
687.56451	32.0
688.41962	30.3
689.80084	69.4
690.60046	23.1
691.30566	9.4
692.34155	57.9
693.38434	555.5
694.43481	213.2
695.4848	88.4
696.47437	74.4
697.57166	641.1
698.49182	344.5
699.52594	131.4
700.65167	44.6
701.64398	16.9
702.37885	19.1
703.43353	10.3
704.42841	21.2
705.60004	25.6
707.45264	382.7
708.61182	173.9
709.51025	111.1
710.46545	63.6
711.45471	106.8
712.60748	80.6
713.53802	50.8
714.60138	126.7
715.4928	50.6
716.36139	47.7
717.57904	39.9
718.4649	94.5
719.47412	62.1
720.54797	12.1
721.44244	6.2
722.59778	39.1
724.46765	200.2
725.47192	515.7
726.48615	287.3
727.50165	100.4
728.58813	47.7
729.46381	10.4
730.56561	13.3
731.54688	14.9
732.57825	27.5
733.51489	13.2
734.55688	58.6
735.55554	81.6
736.50055	117.7
737.58533	93.0
738.58246	38.4
739.49841	36.5
740.8811	30.1
741.58282	22.9
742.54333	26.6
743.65643	15.9
744.61945	42.6
745.6759	5.3
746.61835	15.2
747.52484	10.2
749.42883	77.7
750.52399	61.8
751.58063	51.3
752.55872	108.8
753.69159	90.1
754.86578	20.8
755.49591	15.2
757.77563	12.5
759.34619	31.8
760.37878	28.2
761.59448	47.1
763.48267	18.5
764.43152	19.7
765.59833	9.2
766.57275	112.6
767.58112	377.6
768.51093	380.5
769.58014	108.7
770.55688	55.1
771.55237	23.0
772.73535	4.7
773.56854	16.9
774.52997	15.0
775.66962	23.6
776.4837	110.7
777.48157	82.6
778.49481	33.7
779.54584	36.4
780.47522	14.8
781.5351	6.9
782.48914	9.6
783.68433	15.8
784.59174	391.9
785.59619	158.3
786.62213	86.9
787.40259	23.0
788.60632	30.9
790.67816	3.9
791.74622	5.3
794.50952	534.8
795.56696	147.1
796.44489	34.1
797.58124	21.5
799.69434	37.4
801.47607	8.9
803.16565	13.0
807.48096	5.8
810.72052	9.9
813.56946	39.4
814.5614	41.2
822.5647	49.2
823.71851	10.3
826.62152	5.2
831.66614	10.4
834.62305	21.6
835.75897	16.7
836.68231	5.7
837.90472	4.8
840.79742	3.2
842.66809	9.4
846.48389	22.0
848.34882	14.6
849.57886	12.0
852.30188	13.9
855.53247	53.3
859.67041	16.3
860.53198	24.9
861.47736	20.6
862.67151	26.3
863.62646	59.6
865.69818	14.7
866.61078	22.6
867.53241	4.4
871.62421	8.5
876.21667	33.1
876.81982	32.9
878.49994	22.1
880.02515	11.9
891.66443	2.6
893.78503	4.8
906.72046	6.4
907.66217	28.2
910.50555	15.6
914.49811	7.4
917.61292	7.9
918.58917	11.6
920.55878	12.7
923.61841	35.1
924.62378	4.9
925.41864	6.9
929.58276	7.7
935.63519	29.0
941.93848	2.0
945.25861	2.6
950.52142	16.8
951.88043	9.3
952.64874	8.3
953.63605	4.8
954.52698	36.2
957.65082	6.2
958.77026	16.0
963.75177	13.5
966.67169	13.5
976.9975	9.6
986.95776	3.7
1005.59619	4.0
1007.40918	6.5
1021.53894	7.3
1036.67542	9.6
1046.66516	7.3
1061.67053	9.5
1063.79773	32.1
1064.7594	5.2
1070.68591	5.4
1168.11523	5.4
1238.04456	2.8
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HUK
PEPMASS=443.227234
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=40.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 7.9167) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HUK
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HUK
SCANS=1879
ADDUCT=[M+H]+
EXACTMASS=442.219933886719
FORMULA=N/A
SPLASH=splash10-014l-4910000000-bcc8d3ef7467fc016379
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
52.11678	815.6
52.11695	1496.5
52.11713	1808.7
52.11731	1527.2
52.11749	861.3
53.00223	593.0
53.00241	1626.4
53.0026	2376.1
53.00278	2189.7
53.00296	1244.0
54.0847	523.5
54.08488	1373.9
54.08507	2088.2
54.08526	2155.7
54.08545	1511.2
54.08564	652.5
54.24198	704.7
54.24217	1410.9
54.24236	1785.9
54.24255	1541.6
54.24274	855.1
55.05393	399.4
55.05412	2231.5
55.05431	5680.5
55.05451	9453.8
55.0547	10994.5
55.0549	7788.1
55.05509	4154.0
55.05528	1011.0
55.05548	721.2
56.67026	706.4
56.67046	1411.1
56.67066	1692.3
56.67086	1333.8
56.67107	636.1
56.96395	919.0
56.96416	1413.8
56.96436	1390.8
56.96464	2518.7
56.96484	7252.0
56.96505	12890.0
56.96525	17579.5
56.96546	14444.8
56.96566	8376.2
56.96586	2601.5
57.03334	637.6
57.03355	1641.6
57.03375	2699.4
57.03395	3112.6
57.03416	2570.7
57.03436	1453.8
57.03456	458.5
57.06914	493.3
57.06935	1039.0
57.06955	2640.5
57.06976	8193.5
57.06996	19732.6
57.07016	32390.5
57.07037	37773.9
57.07057	26801.5
57.07078	14427.2
57.07098	3821.0
57.07119	435.1
57.57004	671.9
57.57025	1428.0
57.57045	1890.5
57.57066	1764.0
57.57087	1158.6
59.04867	500.6
59.04889	1242.6
59.0491	3325.4
59.04932	5929.9
59.04953	7718.0
59.04975	5971.4
59.04996	3442.3
59.05018	931.1
59.05039	591.1
59.0603	1223.0
59.06051	2692.3
59.06072	3785.5
59.06094	3673.8
59.06115	2463.6
59.06137	1067.2
60.04408	922.5
60.0443	3258.1
60.04452	5814.4
60.04474	7842.3
60.04496	6206.5
60.04519	3519.3
60.04541	883.4
60.05556	1028.8
60.05578	1766.1
60.056	2005.4
60.05622	1603.9
60.05644	860.3
62.05996	1233.1
62.06018	1756.2
62.06042	1826.9
62.06065	1422.1
62.06088	768.4
62.85586	671.6
62.85609	1371.0
62.85633	1835.8
62.85657	1745.8
62.8568	1183.3
63.89595	723.2
63.89619	1397.1
63.89643	1683.1
63.89667	1393.8
63.89692	765.4
67.05341	640.3
67.05367	1072.0
67.05393	3873.5
67.05419	7596.1
67.05445	11210.0
67.05471	10035.1
67.05498	6017.1
67.05524	2318.4
67.0555	428.3
69.04445	1119.9
69.04472	2302.5
69.04499	3015.4
69.04527	2657.9
69.04554	1479.9
69.04581	384.5
69.06871	153.5
69.06898	916.5
69.06926	3161.2
69.06953	9857.7
69.0698	18495.6
69.07008	26865.8
69.07034	24406.9
69.07062	14984.7
69.07089	6304.9
69.07117	1244.8
70.25486	700.6
70.25514	1468.6
70.25542	1929.1
70.2557	1629.8
70.25598	773.9
71.0488	913.1
71.04908	1778.8
71.04936	2146.0
71.04964	1752.3
71.04993	911.7
71.08435	339.2
71.08463	1335.6
71.08492	4620.4
71.0852	13961.4
71.08549	24543.3
71.08577	33059.1
71.08605	26923.3
71.08633	15884.8
71.08662	5505.9
71.08691	945.3
71.33624	792.0
71.33652	1557.2
71.33681	2103.5
71.3371	2066.2
71.33738	1450.8
71.33767	625.2
75.02494	403.0
75.02525	1141.1
75.02556	3586.4
75.02587	6487.2
75.02618	9050.8
75.02648	7837.6
75.02679	4790.6
75.0271	1900.2
75.0274	707.6
75.16753	1355.0
75.16784	2025.1
75.16815	2132.4
75.16846	1571.9
75.16877	736.8
79.05334	863.5
79.05367	3408.3
79.054	6608.9
79.05434	9705.0
79.05466	8552.5
79.055	5105.0
79.05534	1914.7
79.05566	341.5
81.0685	632.4
81.06884	2840.2
81.06919	10136.9
81.06953	22266.3
81.06989	35462.6
81.07023	38264.2
81.07057	25909.6
81.07092	13396.1
81.07127	3616.3
81.07161	625.3
83.04845	877.1
83.04881	1782.7
83.04917	2479.4
83.04953	2527.8
83.04989	1875.2
83.05025	927.9
83.08368	819.5
83.08404	1023.8
83.0844	2454.9
83.08475	8115.7
83.08511	19518.0
83.08547	31870.9
83.08583	36540.8
83.0862	25633.6
83.08656	13655.3
83.08691	3687.9
83.08727	657.5
85.06358	601.7
85.06395	1189.6
85.06432	3582.8
85.0647	6194.3
85.06506	7265.5
85.06544	5060.3
85.06581	2644.3
85.06618	1002.1
85.10006	720.8
85.10043	3570.9
85.10081	8066.1
85.10117	12906.7
85.10155	13141.8
85.10192	8361.6
85.10229	3852.5
85.10267	819.1
87.04346	1031.3
87.04385	1710.6
87.04424	2023.0
87.04462	1755.1
87.04501	1085.1
89.05855	303.7
89.05894	1188.1
89.05935	2614.7
89.05975	5777.1
89.06014	5996.0
89.06054	3896.0
89.06094	1494.8
89.06134	489.3
91.05293	365.6
91.05334	1440.9
91.05376	4631.5
91.05417	7180.2
91.05458	7126.0
91.05499	4336.6
91.0554	1859.4
91.05582	212.8
91.05623	329.9
91.05664	2110.2
91.05705	3962.7
91.05746	4475.7
91.05788	3965.7
91.05829	2687.3
91.0587	1287.6
91.47137	1117.3
91.47178	2908.1
91.4722	4425.7
91.47261	4587.7
91.47302	3320.5
91.47344	1671.0
91.47385	747.3
93.035	632.2
93.03542	3515.6
93.03585	13370.4
93.03627	27023.6
93.0367	41325.9
93.03712	40305.7
93.03755	25785.5
93.03797	12258.8
93.0384	3365.4
93.03883	789.0
93.06821	418.5
93.06864	1744.0
93.06906	6533.0
93.06949	13521.8
93.06992	20858.0
93.07034	20513.3
93.07077	13053.2
93.07119	6073.1
93.07162	1491.7
93.07204	177.4
95.04817	1072.9
95.04861	2659.4
95.04905	4164.1
95.04949	4604.8
95.04993	3721.2
95.05037	2187.1
95.05081	922.8
95.08377	725.1
95.08421	4020.7
95.08466	15189.5
95.08509	31365.9
95.08553	48675.1
95.08598	48816.6
95.08641	31604.3
95.08685	15477.8
95.0873	4194.0
95.08773	820.1
95.70193	1275.2
95.70238	1991.5
95.70283	2220.4
95.70327	1794.5
95.70371	996.8
95.89226	961.1
95.8927	1837.6
95.89315	2343.1
95.89359	2130.5
95.89404	1366.7
97.06301	949.0
97.06347	2460.8
97.06392	8875.2
97.06438	18505.0
97.06483	28768.5
97.06528	28808.8
97.06573	18428.1
97.06619	8715.5
97.06664	2215.9
97.06709	443.3
97.0993	124.1
97.09976	1147.3
97.10021	4561.3
97.10067	10413.4
97.10112	16747.2
97.10158	18485.0
97.10203	12752.7
97.10249	6697.6
97.10294	1902.5
97.10339	231.5
99.04292	969.0
99.04338	2314.6
99.04385	3660.9
99.04432	4151.1
99.04478	3506.4
99.04525	2184.0
99.04572	919.6
99.07938	1075.2
99.07986	2459.5
99.08032	3525.2
99.08079	3501.8
99.08126	2420.6
99.08173	1088.4
99.3315	1064.9
99.33197	1958.5
99.33244	2354.6
99.33291	1987.7
99.33338	1143.9
101.05901	688.3
101.05949	1807.9
101.05997	2585.7
101.06046	2411.2
101.06094	1447.5
105.06844	1215.1
105.06895	5884.6
105.06946	11689.2
105.06997	17314.9
105.07048	15632.0
105.07099	9651.6
105.0715	4172.8
105.07201	1186.1
105.07253	379.6
107.08346	402.4
107.08398	2036.5
107.08451	7084.3
107.08504	14476.5
107.08556	22416.7
107.08609	22560.7
107.08662	14541.8
107.08714	7008.0
107.08766	1603.4
107.08819	1.4
109.06335	863.9
109.0639	2014.6
109.06444	4852.7
109.06498	6638.7
109.06552	5851.6
109.06606	3611.5
109.0666	1402.5
109.06714	557.6
109.09902	951.7
109.09956	3632.4
109.10011	13000.8
109.10064	27905.5
109.10118	43943.8
109.10172	45990.2
109.10226	30533.3
109.10281	15473.0
109.10335	4279.0
109.10388	871.7
110.10354	938.3
110.10409	1922.5
110.10464	2575.6
110.10519	2399.2
110.10574	1499.3
111.04316	1230.7
111.04372	2071.7
111.04427	2460.9
111.04482	2070.3
111.04538	1103.7
111.07868	605.9
111.07924	1473.3
111.0798	3494.8
111.08035	5548.1
111.0809	5827.2
111.08146	3895.2
111.08202	1666.8
111.08257	669.3
111.11475	214.6
111.1153	1355.6
111.11585	4809.0
111.11641	8656.3
111.11697	11740.3
111.11752	9522.5
111.11808	5563.6
111.11863	1912.5
111.11919	277.9
113.05855	779.9
113.05911	1912.0
113.05968	2829.3
113.06026	2882.0
113.06083	2017.9
113.06139	837.3
116.05116	634.5
116.05176	2039.1
116.05235	3714.4
116.05294	4601.2
116.05354	4119.1
116.05413	2682.2
116.05472	1260.5
117.06871	622.2
117.06931	1751.0
117.06991	2612.0
117.07051	2373.8
117.07111	1225.5
119.08338	390.8
119.084	2438.4
119.08462	8770.0
119.08523	15883.2
119.08585	21690.1
119.08646	17658.0
119.08708	10396.1
119.0877	3662.4
119.08831	849.1
119.24814	688.9
119.24876	1551.4
119.24937	2050.7
119.24998	1780.8
119.2506	971.2
121.09869	422.4
121.09933	1826.3
121.09996	6822.8
121.10059	15035.8
121.10122	23951.6
121.10185	25601.2
121.10249	17082.9
121.10312	8627.8
121.10375	2128.1
121.10438	154.9
123.07865	1008.7
123.0793	2718.8
123.07995	5349.0
123.0806	7761.4
123.08125	6795.9
123.08189	4169.7
123.08253	1256.8
123.08318	350.1
123.11486	950.8
123.11551	3980.6
123.11616	8591.2
123.11681	13489.0
123.11745	13761.4
123.1181	8976.5
123.11874	4414.1
123.11939	1154.6
123.12004	16.1
125.05862	1480.8
125.05928	2808.1
125.05994	3610.8
125.06061	3286.1
125.06127	2073.1
125.06194	793.9
125.0951	1272.9
125.09576	2344.1
125.09643	2841.9
125.09709	2384.0
125.09776	1324.3
125.13161	1052.6
125.13227	2079.1
125.13293	2594.0
125.1336	2163.1
125.13426	1123.6
127.11043	730.5
127.11111	1684.9
127.11179	2397.1
127.11247	2342.6
127.11315	1547.2
131.08344	551.5
131.08414	1953.4
131.08485	4525.9
131.08557	7326.7
131.08627	8589.4
131.08699	6179.1
131.08771	3307.5
131.08841	656.8
133.08475	857.1
133.08548	1710.8
133.0862	2120.7
133.08693	1802.1
133.08766	1008.4
133.09856	734.5
133.09929	2550.9
133.10001	8663.1
133.10074	15964.6
133.10147	22522.7
133.10219	19542.8
133.10292	11811.9
133.10365	4666.4
133.10439	1067.5
133.1051	108.4
133.72488	1102.5
133.72562	1754.9
133.72635	1937.3
133.72708	1581.6
133.72781	921.6
135.07936	1162.5
135.08011	1883.7
135.08086	2140.9
135.0816	1734.7
135.08234	915.7
135.11432	774.4
135.11507	5068.2
135.11581	14568.1
135.11656	24797.5
135.11731	30729.6
135.11804	23098.4
135.11879	13322.8
135.11954	4379.8
135.12029	1123.5
135.12103	227.0
136.92073	724.5
136.92149	1691.8
136.92226	2439.5
136.92302	2413.9
136.92378	1636.1
136.92453	650.6
137.09491	1526.7
137.09566	2810.2
137.09642	3607.6
137.09718	3364.9
137.09795	2247.4
137.09871	979.1
137.13069	533.7
137.13145	2946.8
137.13222	5538.2
137.13298	7770.2
137.13374	6518.1
137.13451	3818.4
137.13525	1361.6
137.13602	645.0
139.07408	1398.0
139.07486	2378.2
139.07564	2985.6
139.07642	2858.0
139.07719	2076.6
139.07797	1089.2
141.40294	1095.1
141.40373	1880.9
141.40454	2160.7
141.40533	1725.3
141.40613	893.7
143.08369	956.3
143.0845	2269.9
143.08533	3556.5
143.08614	3899.9
143.08694	3027.1
143.08775	1579.8
145.09828	645.8
145.09911	2181.7
145.09995	6923.0
145.10077	12499.2
145.10159	17129.3
145.10243	14199.9
145.10326	8433.2
145.10408	3114.9
145.10492	710.0
147.07866	1033.8
147.0795	2659.9
147.08035	4221.4
147.08119	4600.6
147.08205	3523.6
147.08289	1827.9
147.08374	619.0
147.11415	650.7
147.11501	3142.5
147.11584	7898.1
147.1167	13095.4
147.11754	15029.8
147.11839	10582.2
147.11923	5665.3
147.12009	1830.3
147.12093	690.5
148.11871	1116.9
148.11957	2158.6
148.12042	2723.9
148.12128	2392.4
148.12213	1416.7
149.04202	1115.0
149.04289	5553.0
149.04375	14704.2
149.04462	24433.6
149.04547	29038.0
149.04634	21154.0
149.04721	11813.1
149.04807	3812.2
149.04893	825.7
149.0939	964.6
149.09477	2768.2
149.09564	5054.9
149.0965	6965.6
149.09737	5973.9
149.09822	3628.0
149.09909	1261.0
149.09996	414.1
149.13013	1376.2
149.131	5121.1
149.13185	9817.3
149.13272	14514.3
149.13358	13862.2
149.13445	8951.5
149.13531	4320.9
149.13617	1140.4
151.0222	1024.4
151.02309	2320.2
151.02396	4805.0
151.02484	5589.0
151.02573	3792.4
151.0266	1635.4
151.02748	590.4
151.11026	1361.7
151.11115	2404.7
151.11201	2894.4
151.1129	2471.7
151.11378	1443.5
151.14726	1570.6
151.14815	2600.2
151.14903	2788.4
151.1499	1946.5
151.15079	747.0
154.92957	1271.2
154.93048	4623.0
154.9314	8882.7
154.93231	13139.1
154.93323	12509.9
154.93414	8049.6
154.93506	3873.2
154.93597	1024.2
157.09866	533.9
157.09959	1534.3
157.10052	3756.9
157.10147	5678.6
157.1024	5163.8
157.10333	3033.1
157.10426	1279.8
157.10519	462.1
159.07918	1491.0
159.08012	2329.2
159.08109	2479.4
159.08203	1849.5
159.08298	899.6
159.11339	233.7
159.11433	1948.3
159.1153	7801.7
159.11624	14650.0
159.1172	20594.9
159.11815	17165.6
159.11909	10110.4
159.12006	3574.8
159.121	905.1
160.11858	1064.5
160.11954	2112.9
160.1205	2753.2
160.12146	2591.1
160.12242	1795.2
160.12338	893.0
161.09349	1133.5
161.09447	2497.7
161.09544	3968.5
161.09641	4642.5
161.09738	4026.4
161.09834	2523.7
161.09932	1058.7
161.12959	723.2
161.13055	2971.2
161.13153	7446.2
161.13249	12376.5
161.13347	14210.0
161.13445	9815.2
161.13541	5069.8
161.13638	1113.8
161.13734	60.9
162.13412	833.3
162.1351	1754.2
162.13608	2639.1
162.13707	3012.2
162.13805	2615.8
162.13902	1673.5
162.14	731.3
163.10878	659.7
163.10976	2310.2
163.11075	4802.9
163.11174	7325.1
163.11273	7002.2
163.11371	4331.0
163.1147	1841.9
163.11569	666.6
163.14534	729.2
163.14632	2065.5
163.14731	4524.0
163.1483	6894.5
163.14929	6298.6
163.15027	3819.8
163.15126	1227.2
163.15225	362.5
165.08772	467.8
165.08873	1093.7
165.08974	2903.6
165.09074	5236.7
165.09175	6715.1
165.09276	4972.4
165.09375	2690.6
165.09476	744.4
165.16219	806.8
165.16319	1635.2
165.1642	2069.9
165.16521	1735.7
165.16621	864.6
167.04752	214.6
167.04854	1471.3
167.04956	2815.7
167.05058	3608.9
167.05161	6295.8
167.05264	23575.0
167.05367	80474.2
167.05469	153841.7
167.05571	225837.9
167.05673	207242.0
167.05775	129367.2
167.05878	57393.2
167.0598	16314.0
167.06082	5483.7
167.06186	4374.4
167.06288	2091.2
167.0639	1688.5
167.10487	1352.3
167.1059	2189.3
167.10692	2448.9
167.10794	1940.2
167.10896	1026.9
168.05344	2092.1
168.05447	4645.5
168.0555	6912.9
168.05653	6139.6
168.05757	1987.1
168.05861	619.1
169.03093	719.3
169.03197	4204.4
169.033	14034.5
169.03406	25208.2
169.0351	34638.2
169.03613	28880.1
169.03719	17324.8
169.03822	6632.8
169.03926	1765.2
169.04031	552.3
171.11359	647.5
171.11465	2055.3
171.11571	4426.3
171.11678	6980.8
171.11784	7478.2
171.1189	5107.1
171.11996	2663.4
171.12102	887.0
172.93803	382.0
172.93912	3183.0
172.94019	12901.6
172.94127	35797.8
172.94235	60204.1
172.94344	75121.5
172.9445	57086.1
172.94559	33274.9
172.94667	11231.1
172.94774	2712.5
172.94882	59.3
173.12929	778.0
173.13037	3410.0
173.13145	8260.1
173.13252	13557.7
173.13361	15367.1
173.13469	10649.9
173.13577	5600.2
173.13686	1320.9
175.07268	995.6
175.07378	2192.7
175.07487	3243.4
175.07597	3361.3
175.07707	2435.3
175.07817	1126.4
175.10785	581.9
175.10895	1114.5
175.11005	3573.9
175.11115	6245.7
175.11224	7633.6
175.11334	5494.3
175.11444	2958.7
175.11554	698.8
175.14522	920.2
175.14632	2764.6
175.14742	5409.6
175.14851	7832.4
175.14961	6722.9
175.15071	3891.6
175.15181	1276.6
175.15291	642.8
176.77129	982.1
176.7724	1800.7
176.77351	2230.7
176.77463	1994.9
176.77574	1250.8
177.08827	1007.5
177.08939	2202.7
177.0905	4683.2
177.09161	5860.9
177.09274	4464.8
177.09386	2111.5
177.09497	951.8
177.12404	354.7
177.12515	1147.7
177.12627	2419.6
177.1274	4704.5
177.12851	3363.1
177.12962	2288.8
177.13074	995.7
177.16093	659.9
177.16205	2168.2
177.16316	4513.0
177.16429	6624.6
177.16541	5812.6
177.16652	3447.9
177.16765	1226.0
177.16876	409.8
183.11436	918.2
183.11554	2026.6
183.11671	2898.9
183.11789	2899.2
183.11906	2032.8
183.12024	919.0
185.12859	715.8
185.12979	1730.6
185.13098	5230.5
185.13217	9021.9
185.13338	11484.4
185.13457	8803.8
185.13576	5102.1
185.13695	1626.6
185.13815	233.4
187.10944	874.0
187.11066	2059.1
187.11186	3051.0
187.11308	3090.6
187.1143	2104.9
187.11551	823.2
187.14482	864.9
187.14604	3339.7
187.14725	6765.5
187.14847	10247.4
187.14969	9670.3
187.15089	5979.0
187.15211	2621.5
187.15332	526.4
189.1235	576.6
189.12473	1736.7
189.12596	3486.6
189.1272	4893.6
189.12843	4967.8
189.12967	3616.4
189.13091	1786.3
189.13213	575.8
189.16051	939.0
189.16174	2394.8
189.16298	4162.4
189.16422	5142.7
189.16544	4658.6
189.16667	3062.5
189.16791	1368.4
190.06816	803.1
190.0694	2781.9
190.07065	5249.5
190.07188	7388.5
190.07314	6274.2
190.07437	3709.5
190.07561	1265.8
190.07686	430.6
190.94609	593.4
190.94734	1633.6
190.94859	3751.2
190.94984	14596.1
190.9511	49880.8
190.95235	95411.5
190.9536	140018.5
190.95485	128188.1
190.9561	79903.0
190.95735	35195.4
190.9586	9816.0
190.95985	3326.4
190.96111	2839.3
190.96236	1593.8
190.96361	1304.2
190.96486	330.5
191.10384	870.0
191.10509	1978.6
191.10634	3032.3
191.10759	3258.0
191.10884	2412.7
191.11009	1122.7
191.14017	1133.0
191.14142	2436.6
191.14267	3707.8
191.14394	4150.3
191.14519	3459.1
191.14644	2096.1
191.14769	840.6
191.17651	987.5
191.17776	2387.2
191.17903	3849.3
191.18028	4396.8
191.18153	3598.9
191.18279	2017.5
191.18404	648.6
192.94637	911.2
192.94763	2439.7
192.94891	3887.8
192.95018	4182.9
192.95145	3100.1
192.95271	1535.0
193.19191	787.5
193.19319	1810.6
193.19446	2802.2
193.19574	3095.8
193.19701	2497.9
193.19827	1442.8
195.1151	1568.8
195.11639	2415.4
195.11769	2665.0
195.11897	2127.0
195.12027	1159.8
195.95668	1659.7
195.95798	3472.4
195.95927	4855.5
195.96059	4823.1
195.96188	3416.7
195.96318	1669.8
195.96448	609.0
199.10992	1306.7
199.11125	2126.9
199.11259	2391.4
199.11392	1929.1
199.11525	1050.9
199.14345	585.7
199.14478	1260.0
199.14612	4324.4
199.14745	8150.0
199.14877	11601.8
199.15012	9988.6
199.15144	5942.6
199.15277	2197.3
199.15411	385.8
201.15892	526.2
201.16026	1159.6
201.16162	3664.6
201.16298	6291.6
201.16432	8150.2
201.16568	6262.6
201.16704	3518.4
201.16838	887.2
203.13951	992.7
203.14088	3463.0
203.14226	6348.6
203.14363	8829.8
203.145	7517.7
203.14638	4420.1
203.14775	1586.5
203.14912	698.8
203.17659	1127.4
203.17796	2642.8
203.17934	3989.8
203.18071	4281.7
203.18208	3326.8
203.18346	1817.2
203.18483	661.0
203.97296	220.1
203.97435	1595.2
203.97572	4898.5
203.97711	8479.4
203.97849	10419.9
203.97987	7510.0
203.98126	3990.4
203.98264	889.3
205.19122	785.2
205.19263	1902.5
205.19402	3143.8
205.1954	3765.8
205.19681	3349.3
205.1982	2175.9
205.1996	948.8
208.95996	1112.8
208.9614	4609.3
208.96283	8787.4
208.96425	12642.4
208.96568	10982.5
208.96712	6589.8
208.96855	2585.3
208.96999	456.2
210.33919	951.9
210.34064	1765.1
210.34209	2119.2
210.34352	1746.4
210.34497	938.9
210.96994	797.3
210.97139	1889.4
210.97284	2593.2
210.97429	2362.5
210.97574	1385.4
213.12254	406.6
213.12402	1150.7
213.12549	2346.1
213.12697	4882.7
213.12845	5448.3
213.12993	3716.5
213.13139	1716.5
213.13287	735.9
213.15945	811.3
213.16093	3448.0
213.16241	7451.2
213.16389	11679.9
213.16536	11769.0
213.16684	7554.8
213.16832	3579.7
213.16978	830.9
213.96461	589.8
213.96611	1963.5
213.96759	4440.2
213.96907	7113.7
213.97055	7433.4
213.97205	4794.6
213.97353	2200.4
213.97501	848.5
215.14066	706.0
215.14215	1702.6
215.14365	2309.1
215.14514	2044.1
215.14664	1141.7
215.17807	1477.2
215.17957	2376.2
215.18108	2669.9
215.18257	2095.3
215.18407	1043.3
216.47427	1171.2
216.47578	2052.0
216.47729	2381.9
216.47881	1923.1
216.48032	1021.6
217.15408	564.2
217.15559	1467.4
217.15712	3244.4
217.15863	5445.9
217.16016	5693.9
217.16167	3659.7
217.16318	1432.1
217.1647	475.7
219.20821	835.7
219.20975	1762.5
219.21129	2239.5
219.21283	1886.0
219.21437	996.2
227.1393	557.6
227.14091	1898.6
227.14253	3209.4
227.14417	3544.2
227.14578	2679.0
227.14742	1318.3
227.17502	821.0
227.17664	2609.9
227.17825	5091.3
227.17989	7448.2
227.1815	6789.9
227.18314	4171.2
227.18475	1780.9
227.18639	631.7
229.15611	1119.4
229.15775	2185.3
229.15939	2911.8
229.16104	2843.2
229.16269	2065.2
229.16434	1090.3
229.19231	1055.2
229.19395	1836.9
229.1956	2212.3
229.19724	1906.8
229.19888	1124.6
231.13478	1010.6
231.13646	2185.6
231.13812	2937.1
231.13979	2685.5
231.14145	1625.3
237.16122	1625.2
237.16296	2530.3
237.1647	2763.7
237.16643	2118.1
237.16817	1042.8
241.19051	725.0
241.19229	1831.4
241.19406	2829.7
241.19583	2923.0
241.19762	1990.1
241.19939	746.2
242.22594	767.9
242.22772	1857.4
242.22952	2930.9
242.23131	3249.8
242.23309	2545.5
242.23488	1332.4
245.22145	697.2
245.22327	3019.3
245.22508	5565.2
245.22691	7457.2
245.22873	5784.7
245.23055	3246.8
245.23238	829.6
247.23526	248.3
247.23711	2015.8
247.23895	7368.6
247.24078	13699.1
247.24263	19302.6
247.24448	16346.0
247.24632	9728.6
247.24817	3604.6
247.25002	795.9
254.49094	1585.8
254.49286	2293.0
254.4948	2348.2
254.49672	1748.2
254.49864	891.1
255.20677	891.7
255.20869	2245.4
255.21063	3559.8
255.21257	3873.7
255.21449	2940.2
255.21643	1474.7
261.37415	1084.8
261.37616	1624.2
261.37817	1916.5
261.38016	1742.6
261.38217	1142.3
273.17844	689.1
273.1806	1681.8
273.18274	2980.5
273.18488	3858.5
273.18701	3645.0
273.18915	2414.5
273.19128	1000.7
286.21161	674.5
286.2139	2863.3
286.21619	8593.8
286.21848	14771.9
286.22079	19204.8
286.22308	15047.6
286.22537	8767.6
286.22766	2870.9
286.22998	451.8
287.05148	1107.3
287.0538	1901.9
287.05609	2200.1
287.05841	1800.1
287.06073	1007.1
297.25186	907.6
297.2543	1691.6
297.25671	2172.8
297.25916	2030.1
297.2616	1360.6
299.22058	1046.4
299.22302	2551.4
299.22549	3779.4
299.22794	3757.2
299.23038	2534.2
299.23285	1076.2
304.22119	344.8
304.22372	2443.7
304.22623	7407.3
304.22873	12727.7
304.23126	16545.9
304.23376	13241.3
304.2363	7858.8
304.2388	2824.9
304.24133	426.5
305.22778	864.6
305.23032	1699.6
305.23285	2219.4
305.23538	1987.5
305.23792	1120.4
310.72821	1228.4
310.73083	1969.1
310.73343	2174.6
310.73602	1692.8
310.73862	858.9
311.28485	746.4
311.28748	1474.4
311.29007	4254.6
311.29269	7257.1
311.29529	8682.8
311.29788	6497.8
311.30051	3774.1
311.3031	1309.8
311.30569	457.0
325.28134	769.6
325.28415	1993.8
325.28693	3302.3
325.2897	3772.0
325.29248	3022.0
325.29526	1603.0
327.95761	1228.3
327.96042	1917.2
327.96323	2116.4
327.96603	1681.4
327.96887	881.7
328.25601	79.7
328.25882	1683.3
328.26166	5775.3
328.26447	10094.3
328.26727	12694.5
328.27011	9350.0
328.27292	5067.1
328.27576	1449.1
328.27856	311.6
328.58945	940.8
328.59225	1801.8
328.59509	2193.9
328.59793	1793.0
328.60074	883.0
329.27695	707.9
329.27979	1887.7
329.28262	3115.4
329.28546	5156.6
329.28827	2939.3
329.29111	1744.5
329.29395	739.4
337.23947	1362.6
337.2424	2139.6
337.24536	2377.4
337.24829	1905.7
337.25122	1033.9
339.29898	1339.4
339.30194	3107.0
339.3049	4506.4
339.30786	4511.8
339.31082	3142.3
339.31381	1456.3
343.29385	1458.5
343.29688	2776.7
343.2999	3489.4
343.30292	3040.4
343.30594	1763.3
343.30893	543.9
347.28256	392.6
347.28564	2233.3
347.28873	6820.3
347.29178	11599.5
347.29486	14497.8
347.29791	10809.1
347.30099	6053.9
347.30408	1790.9
347.30713	350.8
357.30734	873.9
357.31055	2217.0
357.31375	5054.7
357.31696	5892.2
357.32016	4064.2
357.32336	1826.2
357.32657	686.8
360.23361	1452.9
360.23685	2418.8
360.24011	2805.4
360.24335	2300.7
360.24658	1246.8
367.29092	788.4
367.29428	2038.9
367.29761	3418.9
367.30093	4144.6
367.30429	3721.3
367.30762	2434.0
367.31097	1110.9
367.32767	840.1
367.33099	2022.5
367.33432	3255.4
367.33768	3700.3
367.341	3027.8
367.34436	1756.8
367.34769	660.0
385.29974	985.0
385.30334	3724.6
385.30692	7095.6
385.31052	10122.5
385.31409	8942.3
385.31769	5449.3
385.32126	2144.2
385.32486	259.4
385.33557	1184.3
385.33917	2312.2
385.34277	3731.5
385.34634	4380.4
385.34995	3566.8
385.35352	1860.3
385.35712	483.0
397.18176	477.9
397.18552	1420.8
397.18927	2766.3
397.19302	5406.7
397.19678	4938.2
397.20053	2418.5
397.20428	1096.5
437.03189	1498.4
437.03622	2343.3
437.04056	2638.3
437.04489	2200.8
437.04919	1323.1
443.28558	983.1
443.29001	2379.6
443.29443	4443.5
443.29886	5991.7
443.30328	4727.6
443.30771	2697.8
443.31213	923.0
443.32101	138.1
443.32544	1419.6
443.32986	3427.8
443.33429	5669.5
443.33871	5772.0
443.34314	2526.2
443.34756	1144.1
444.33203	1083.8
444.33649	1914.4
444.34091	2183.9
444.34537	1810.4
444.34979	1574.3
444.36359	234.2
444.36804	2353.3
444.37247	8985.5
444.37692	20442.6
444.38138	32982.2
444.3858	36752.4
444.39026	25417.5
444.39468	13466.4
444.39914	3546.7
444.40356	152.8
445.37772	1697.4
445.38217	2942.8
445.38663	3738.1
445.39111	3504.6
445.39557	2334.6
445.40002	970.8
463.37952	916.1
463.38425	1781.7
463.38898	2352.9
463.39371	2243.8
463.39844	1524.1
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HUL
PEPMASS=443.274567
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 7.9641; sirius atomic difference: -1C, -2H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HUL
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HUL
SCANS=1880
ADDUCT=[M+H]+
EXACTMASS=442.26726665039104
FORMULA=N/A
SPLASH=splash10-000t-0238956100-d177e5d4b589c04745e0
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
115.28333	3.3
116.12688	3.6
121.18449	2.5
126.16822	10.3
127.23906	14.0
128.4435	19.8
129.2529	181.4
130.16783	246.9
131.19778	27.7
132.19798	79.1
133.30145	20.2
134.23094	8.1
136.07533	127.0
137.33797	14.2
138.12393	3.6
139.15968	15.9
140.13112	53.0
141.1208	23.4
142.23888	96.0
143.23099	19.2
144.21768	16.6
145.17192	76.1
146.47652	34.3
147.2106	617.3
148.18839	59.2
151.06981	15.5
152.29657	36.1
153.25348	75.5
154.24899	26.2
155.21689	202.8
156.32675	129.5
157.15431	968.7
158.11366	516.4
159.22777	3076.5
160.26073	503.0
161.27689	76.9
162.14191	17.5
163.19667	3.4
165.10968	36.1
166.15012	436.4
167.24719	102.5
168.1442	18.5
169.15564	160.3
170.2149	56.7
171.21463	141.3
172.17783	107.0
173.2607	145.5
174.34094	52.6
175.19012	1404.0
176.24663	128.4
177.27872	22.6
178.32681	10.9
179.31567	40.5
180.18701	75.6
181.18074	117.1
182.1637	75.4
183.2123	330.3
184.32629	162.8
185.16808	1881.2
186.13293	431.3
187.19022	576.2
188.19025	7843.3
189.18994	1054.3
190.21677	233.4
191.15421	43.2
192.28207	33.0
193.20767	69.3
194.23318	82.5
195.36514	48.0
196.27531	29.1
197.21286	272.9
198.21964	201.6
199.2114	1239.5
200.19861	150.0
201.22488	159.8
202.21727	211.0
203.2319	208.2
204.1993	150.1
205.25784	143.2
206.18048	115.3
207.2074	27.1
208.14838	51.8
209.23447	73.5
210.26556	84.6
211.28484	419.6
212.24719	169.1
213.25752	488.4
214.17799	887.0
215.20044	508.0
216.25226	151.1
217.21361	221.2
218.19373	169.7
219.25819	126.6
220.26039	92.0
221.24771	133.3
222.17146	228.4
223.26326	130.4
224.25737	101.4
225.23701	171.4
226.25055	171.0
227.18849	2060.9
228.29129	429.4
229.19672	218.3
230.20697	166.6
231.23267	121.0
232.18686	648.4
233.21295	2505.4
234.17415	585.8
235.26224	186.9
236.38562	129.6
237.35876	173.6
238.1799	203.3
239.31348	239.6
240.29034	158.5
241.24655	195.6
242.14999	881.7
243.26758	555.9
244.16943	425.6
245.19415	894.2
246.24609	582.4
247.2402	375.4
248.22647	397.9
249.24554	572.3
250.15683	340.5
251.23114	131.4
252.42703	88.5
253.26093	516.5
254.28281	416.8
255.25717	363.1
256.27301	2168.3
257.27029	700.0
258.19788	192.4
259.0918	77.3
260.30756	610.9
261.20721	2603.2
262.21573	860.1
263.20212	188.2
264.22656	35.6
265.15115	149.9
266.13858	125.3
267.26407	635.2
268.2576	230.7
269.21924	296.4
270.2641	252.1
271.26102	215.1
272.25662	294.1
273.36526	154.6
274.2131	205.9
275.24261	178.3
276.47156	214.8
277.28616	244.9
278.2265	116.4
279.21661	213.2
280.20386	135.8
281.28098	147.1
282.29718	134.2
283.33026	227.6
284.27798	115.8
285.24664	212.8
286.24622	295.2
287.19534	171.6
288.29831	317.0
289.26807	962.2
290.42242	126.2
291.37946	114.1
292.23605	120.4
293.42911	139.1
294.39023	248.7
295.19836	643.4
296.29535	388.5
297.26529	238.1
298.24503	856.0
299.27744	324.1
300.32074	370.9
301.29034	3009.4
302.29037	767.1
303.25955	220.8
304.35052	111.6
305.5209	343.4
306.37219	226.8
307.31351	184.9
308.42712	200.5
309.40067	213.9
310.28571	1005.0
311.32736	654.4
312.3649	836.0
313.32819	534.1
314.41837	307.3
315.42917	347.2
316.58453	314.3
317.35495	312.2
318.30399	247.2
319.34576	458.6
320.24902	184.1
321.24869	143.1
322.23322	1667.7
323.27304	489.0
324.18881	208.5
325.20129	337.7
326.18625	300.4
327.17776	286.7
328.16202	485.2
329.28516	690.5
330.24362	441.3
331.2836	262.3
332.2121	200.4
333.22018	366.6
334.14688	183.7
335.44263	1042.9
336.27277	355.5
337.27753	730.4
338.3175	500.7
340.12006	1713.6
341.23843	1124.8
342.24673	365.2
343.37692	614.1
344.33136	289.8
345.29428	852.7
346.35529	304.7
347.29523	427.1
348.96307	16290.4
349.91608	6710.0
350.8688	2143.0
351.87344	5216.1
353.09204	535.4
354.22183	432.2
355.41937	247.3
357.07767	2405.9
357.99936	1937.5
359.30209	575.0
360.29868	1200.6
361.28763	413.6
362.29922	280.4
363.3605	282.9
364.36185	269.9
365.26532	509.2
366.24554	194.1
367.41931	350.0
368.25702	262.2
369.25055	1401.2
370.28177	480.4
371.35626	1022.7
372.30569	499.6
373.24469	665.9
374.25595	390.3
375.38223	533.2
376.35461	283.2
377.37589	269.8
379.20218	8874.3
380.25723	2711.4
381.26855	887.7
382.2991	664.7
383.5592	846.7
384.4465	726.7
385.52942	1384.7
386.41733	944.8
387.46924	426.3
388.45404	353.4
389.3468	266.0
390.4025	291.1
391.28717	751.6
392.40997	853.3
393.38187	1003.7
394.34082	341.9
395.47806	166.0
396.42856	478.1
397.4599	1142.2
398.35965	1875.2
399.22623	1017.0
400.08871	785.6
401.03619	1230.5
402.1218	822.2
403.10684	572.9
404.23874	793.5
405.36819	558.7
406.58807	1800.9
407.38531	1467.3
408.32437	474.9
409.32834	502.2
410.44244	6112.1
411.40393	1199.3
412.38187	881.2
413.45557	635.5
414.31967	1150.5
415.28378	948.3
416.47739	470.2
417.36197	238.4
418.48627	575.6
419.47559	668.3
420.57132	2182.2
421.38434	1670.9
422.46005	343.9
424.32632	4804.2
425.3786	6005.6
426.30264	2066.9
427.43015	671.2
428.45941	1212.8
429.42386	759.2
430.35623	1095.7
431.29178	3146.0
432.34268	3266.5
433.54459	14951.6
434.38	8341.1
435.33606	642.8
436.48123	431.8
437.53918	75.9
438.35397	15.8
439.42709	7.5
440.31265	6.2
441.96832	35.4
443.0589	82.0
443.98633	13.3
446.35791	7.3
447.50043	6.9
448.2944	19.9
449.31372	44.9
450.29761	1587.5
451.31796	1159.4
452.34216	707.6
453.29962	8526.8
454.28485	2851.1
455.3035	848.2
456.35953	182.9
457.33398	147.5
458.43744	117.1
459.23288	164.2
460.36111	566.1
461.38052	234.4
462.38702	83.6
463.58228	48.1
464.30652	65.7
465.11487	57.1
466.39471	136.3
467.70459	89.3
468.37061	181.0
469.3707	113.5
470.37308	167.0
471.43738	72.6
472.37152	65.7
473.67523	127.1
474.38965	110.0
475.37344	318.5
476.32178	640.0
477.3299	539.7
478.38934	704.1
479.35318	336.0
480.36005	133.5
481.44345	270.3
482.39563	324.2
483.30969	465.2
484.43021	188.2
485.35895	154.8
486.43994	137.6
487.3096	353.2
488.37466	171.9
489.40033	109.9
490.39423	84.7
491.36752	66.6
492.3317	222.3
493.38712	122.8
494.25317	86.1
495.12115	174.9
496.31439	305.1
497.27878	425.9
498.38345	193.0
499.44449	149.7
500.4303	397.0
501.39301	363.2
502.52805	132.7
503.4545	215.9
504.38141	1118.8
505.37857	2394.3
506.38858	1882.1
507.37366	820.1
508.1734	92.9
509.20709	128.4
510.41272	24.5
511.32434	120.4
512.38739	126.9
513.42853	275.2
514.40546	105.0
515.32196	744.7
516.32178	403.5
517.43457	149.0
518.6673	77.5
519.41626	17.6
520.47101	98.7
521.37689	59.3
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530.40869	83.7
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533.43207	223.1
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535.51685	240.3
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553.41901	419.5
554.54059	110.3
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556.26733	32.0
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577.44452	28.9
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586.3667	2195.1
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687.44147	99.8
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756.40472	179.6
757.51434	149.9
758.50397	87.3
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761.50177	22.6
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772.4502	1060.8
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777.51306	6.4
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780.60687	17.2
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783.56085	69.3
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791.68024	2.9
794.74976	24.4
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796.44336	65.4
797.56787	78.8
798.50201	32.3
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802.44568	27.1
804.53058	4.9
805.48108	22.6
808.58136	30.5
810.68402	7.1
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812.48004	8.5
814.60492	97.3
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816.40826	4.6
817.34271	4.0
820.5083	6.3
825.30237	40.3
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838.99377	9.8
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850.43329	4.6
851.50073	25.5
854.52362	8.3
857.46277	29.4
861.0376	81.9
861.75513	100.1
862.62769	75.1
863.61987	95.7
864.70837	61.7
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873.43091	3.3
882.51416	13.8
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HUM
PEPMASS=443.317273
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 8.0068) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HUM
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HUM
SCANS=1881
ADDUCT=[M+H]+
EXACTMASS=442.30997305
FORMULA=N/A
SPLASH=splash10-0a5d-2963300000-4dc4674fdcfeb98ccf78
MS2_EXPLAINED_INTENSITY=N/A
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447.2814	204.0
639.25867	132.0
861.57837	232.0
1670.98755	224.0
1920.95142	260.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HUN
PEPMASS=443.332719
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 8.0222; sirius atomic difference: -5C, 6N, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HUN
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HUN
SCANS=1882
ADDUCT=[M+H]+
EXACTMASS=442.32541934
FORMULA=N/A
SPLASH=splash10-0006-0333900000-9b07f50cf99412c49dc0
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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447.16022	160.0
448.72946	120.0
458.36877	92.0
1986.73303	236.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HUO
PEPMASS=443.334284
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 8.0238; sirius atomic difference: -5C, 6N, -1O; buddy atomic difference: -5C, 6N, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HUO
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HUO
SCANS=1883
ADDUCT=[M+H]+
EXACTMASS=442.32698365
FORMULA=N/A
SPLASH=splash10-0006-0222900000-41d897ee4d13b5329272
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
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PEPMASS=443.334562
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 8.0241; sirius atomic difference: -5C, 6N, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HUP
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HUP
SCANS=1884
ADDUCT=[M+H]+
EXACTMASS=442.32726231
FORMULA=N/A
SPLASH=splash10-0006-0665900000-3b7c910924845ea2f183
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
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1939.67651	20.0
1985.50232	20.0
END IONS

BEGIN IONS
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=32.0
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FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
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USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HUQ
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INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HUR
PEPMASS=443.340009
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 8.0295; sirius atomic difference: -5C, 6N, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HUR
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HUR
SCANS=1886
ADDUCT=[M+H]+
EXACTMASS=442.33270854
FORMULA=N/A
SPLASH=splash10-0006-0564900000-be7f778e146337f0e13c
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
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END IONS

BEGIN IONS
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PEPMASS=443.340627
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=32.0
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FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 8.0301; sirius atomic difference: -5C, 6N, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HUS
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HUS
SCANS=1887
ADDUCT=[M+H]+
EXACTMASS=442.33332746
FORMULA=N/A
SPLASH=splash10-0007-0654900000-bcb4694205193504c4d4
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
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DATACOLLECTOR=helenamrusso
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BEGIN IONS
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END IONS

BEGIN IONS
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PEPMASS=443.34707
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 8.0366; sirius atomic difference: -2C, 4H, 2N; buddy atomic difference: -2C, 4H, 2N) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HUV
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HUV
SCANS=1890
ADDUCT=[M+H]+
EXACTMASS=442.33977039
FORMULA=N/A
SPLASH=splash10-0006-0794800000-f59ea38c46eecbe2af59
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
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PEPMASS=443.347386
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 8.0369; sirius atomic difference: 3C, 4H, -2O; buddy atomic difference: -2C, 4H, 2N) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HUW
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HUW
SCANS=1891
ADDUCT=[M+H]+
EXACTMASS=442.34008635
FORMULA=N/A
SPLASH=splash10-0006-0564900000-9c0b6d5baacb7c960a56
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
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PEPMASS=443.347806
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=32.0
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FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 8.0373; sirius atomic difference: 3C, 4H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HUX
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HUX
SCANS=1892
ADDUCT=[M+H]+
EXACTMASS=442.34050619
FORMULA=N/A
SPLASH=splash10-0007-0684900000-dce503d6f1ee9c38c0c5
MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
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BEGIN IONS
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COLLISION_ENERGY=32.0
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END IONS

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CHARGE=1
MSLEVEL=2
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COLLISION_ENERGY=32.0
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FILENAME=C26_library_final.mzXML
SEQ=*..*
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ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 8.0388; sirius atomic difference: -2C, 4H, 2N) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HV0
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HV0
SCANS=1895
ADDUCT=[M+H]+
EXACTMASS=442.34199689
FORMULA=N/A
SPLASH=splash10-002g-0686900000-48c40684c6008e8653e8
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END IONS

BEGIN IONS
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PEPMASS=443.349433
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 8.0389; sirius atomic difference: -2C, 4H, 2N) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HV1
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HV1
SCANS=1896
ADDUCT=[M+H]+
EXACTMASS=442.34213271
FORMULA=N/A
SPLASH=splash10-0006-0886900000-24535bd2121fb7b15f6c
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
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END IONS

BEGIN IONS
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PEPMASS=443.349688
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 8.0392; sirius atomic difference: 3C, 4H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HV2
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HV2
SCANS=1897
ADDUCT=[M+H]+
EXACTMASS=442.34238781
FORMULA=N/A
SPLASH=splash10-0006-1785900000-74abcaa1a6a79a5710d8
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HV3
PEPMASS=443.349759
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 8.0393) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HV3
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HV3
SCANS=1898
ADDUCT=[M+H]+
EXACTMASS=442.34245947
FORMULA=N/A
SPLASH=splash10-0006-0564900000-0eb050f81272b050206f
MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
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1953.68018	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HV4
PEPMASS=443.350594
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 8.0401; sirius atomic difference: 3C, 4H, -2O; buddy atomic difference: 3C, 4H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HV4
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HV4
SCANS=1899
ADDUCT=[M+H]+
EXACTMASS=442.34329444
FORMULA=N/A
SPLASH=splash10-002f-0675900000-07df0a4f05bd8b80c8d1
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
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PEPMASS=443.350751
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 8.0403; buddy atomic difference: 3C, 4H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HV5
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HV5
SCANS=1900
ADDUCT=[M+H]+
EXACTMASS=442.34345108
FORMULA=N/A
SPLASH=splash10-0006-0875900000-19d7fb5a4ae38a34bb82
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
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BEGIN IONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
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USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HV7
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MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_MODEL=maXis impact
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BEGIN IONS
TITLE=GNPS2LIB00000009HV8
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COLLISION_ENERGY=32.0
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SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 8.0412; sirius atomic difference: 3C, 4H, -2O; buddy atomic difference: 3C, 4H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HV8
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HV8
SCANS=1903
ADDUCT=[M+H]+
EXACTMASS=442.34441842
FORMULA=N/A
SPLASH=splash10-002f-0775900000-6bbd7c952a4997779a05
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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85.0992	264.0
91.055	292.0
93.06851	248.0
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105.07063	184.0
105.7569	188.0
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114.09076	208.0
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123.56136	156.0
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443.27676	172.0
443.35159	5676.0
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446.68634	68.0
446.78296	136.0
446.89224	100.0
446.9679	128.0
447.09399	96.0
447.14444	52.0
447.30649	204.0
447.35645	188.0
447.8215	92.0
449.91486	36.0
451.22726	72.0
454.54419	88.0
459.46988	68.0
460.23727	192.0
461.35767	120.0
468.31616	72.0
473.23788	132.0
524.62115	20.0
528.77765	132.0
541.35931	20.0
545.33075	172.0
591.36554	100.0
595.11823	20.0
612.07104	224.0
626.33301	20.0
638.43134	76.0
671.79865	60.0
677.54596	140.0
715.33282	184.0
807.76624	20.0
847.86591	20.0
848.41016	136.0
973.92493	156.0
1038.49878	20.0
1066.65845	20.0
1114.16516	20.0
1150.14563	20.0
1161.995	152.0
1185.31482	20.0
1202.15698	20.0
1226.85608	20.0
1231.65161	20.0
1257.46082	116.0
1285.4259	20.0
1449.99133	108.0
1512.25232	20.0
1633.4209	20.0
1697.34058	112.0
1698.92981	20.0
1714.14795	20.0
1751.18774	80.0
1769.29578	20.0
1812.47144	68.0
1820.86023	140.0
1891.90051	20.0
1894.01965	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HV9
PEPMASS=443.351946
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 8.0414; sirius atomic difference: 3C, 4H, -2O; buddy atomic difference: 3C, 4H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HV9
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HV9
SCANS=1904
ADDUCT=[M+H]+
EXACTMASS=442.34464567
FORMULA=N/A
SPLASH=splash10-0006-0953800000-0046dd61295392514ec3
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
75.04454	24.0
83.04675	21.0
85.06524	27.0
95.06882	28.0
95.08421	58.0
96.08952	32.0
105.0657	51.0
107.09274	46.0
108.08775	45.0
109.10012	27.0
111.11623	23.0
119.08487	101.0
120.08224	38.0
121.09859	64.0
123.11548	22.0
125.09531	18.0
129.06938	31.0
133.10101	133.0
134.10965	44.0
134.98029	14.0
135.08054	15.0
135.11574	98.0
137.06036	23.0
137.13284	16.0
139.1178	26.0
141.09186	42.0
145.10214	113.0
146.10368	20.0
147.12292	30.0
149.09569	41.0
149.13889	63.0
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150.13335	17.0
151.06465	22.0
151.14433	50.0
152.05421	13.0
155.08652	48.0
157.10283	83.0
159.1163	55.0
160.06929	30.0
160.12267	22.0
161.09715	21.0
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162.13828	39.0
162.22827	18.0
163.07091	27.0
163.14816	110.0
165.08725	62.0
165.12569	41.0
166.09064	24.0
166.16614	22.0
167.10904	88.0
167.41487	18.0
169.10597	20.0
171.12073	16.0
172.12456	36.0
173.13062	62.0
174.1059	37.0
174.13614	49.0
175.14729	115.0
176.15257	59.0
177.05524	24.0
177.16231	112.0
178.13095	25.0
178.17094	20.0
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183.11128	17.0
184.07137	21.0
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186.07242	12.0
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186.39162	28.0
187.14868	46.0
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190.06177	19.0
190.16148	24.0
190.99837	18.0
191.14687	32.0
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193.15939	71.0
194.11099	21.0
194.12791	23.0
194.15742	20.0
197.13148	49.0
198.08884	19.0
198.13828	21.0
199.14879	16.0
201.16272	60.0
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203.14444	26.0
203.18057	93.0
204.18175	41.0
205.15854	22.0
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206.203	17.0
207.13396	14.0
207.16571	77.0
210.14177	22.0
211.11533	32.0
213.12924	30.0
213.15775	18.0
215.14993	19.0
215.18277	99.0
216.77663	14.0
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219.1721	86.0
220.14842	25.0
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221.19429	40.0
222.15547	57.0
227.14781	22.0
227.17531	25.0
228.18182	20.0
229.15724	14.0
231.18176	23.0
231.21001	28.0
232.17889	19.0
233.19769	34.0
237.17757	20.0
241.09525	21.0
241.19508	37.0
242.19539	19.0
243.17844	29.0
243.21745	38.0
244.17392	24.0
246.2263	25.0
247.17056	34.0
247.2023	25.0
248.17686	24.0
249.12428	21.0
249.18536	44.0
250.18578	19.0
253.04474	27.0
253.18953	32.0
255.16928	22.0
256.17319	27.0
256.21591	22.0
257.23495	30.0
259.20374	32.0
260.17249	18.0
262.22495	17.0
263.19376	42.0
267.14825	21.0
267.21033	23.0
269.21567	18.0
271.17377	24.0
271.20163	49.0
273.10077	18.0
273.23468	28.0
275.20374	42.0
281.14301	25.0
281.23248	20.0
285.2131	21.0
285.25311	22.0
297.11172	23.0
297.23035	15.0
299.23145	22.0
299.2496	20.0
299.28583	26.0
300.26672	19.0
301.23114	56.0
305.22372	20.0
306.28616	22.0
308.32309	21.0
310.27222	38.0
311.23929	26.0
315.23523	25.0
315.26416	37.0
316.24094	22.0
317.2226	30.0
322.02676	26.0
323.27374	21.0
328.26749	23.0
329.28445	23.0
330.2562	17.0
331.65729	27.0
333.16531	16.0
333.45792	25.0
335.15781	26.0
337.18283	28.0
337.28946	24.0
341.19916	25.0
341.27789	25.0
342.26752	34.0
343.26425	48.0
344.15097	17.0
347.29199	28.0
349.2883	54.0
350.0033	25.0
355.26245	22.0
357.23285	19.0
359.25693	27.0
360.28232	41.0
362.30997	22.0
367.2991	122.0
368.29501	55.0
371.72467	27.0
377.24258	17.0
377.3118	25.0
378.32104	28.0
379.26086	12.0
380.30432	23.0
381.31931	32.0
385.75586	26.0
387.29236	18.0
388.02139	14.0
389.29044	17.0
395.33411	60.0
397.31927	20.0
398.2811	46.0
399.27338	13.0
405.31686	49.0
407.33203	69.0
408.27304	21.0
408.31604	28.0
411.1571	12.0
422.22769	18.0
422.974	20.0
423.32916	150.0
424.32678	16.0
424.36572	15.0
425.08182	14.0
425.23016	34.0
425.33899	507.0
425.38779	16.0
425.5918	22.0
426.00748	16.0
426.27014	17.0
426.3519	100.0
427.35629	38.0
431.27847	18.0
435.32626	11.0
435.79147	18.0
436.04654	16.0
439.9906	21.0
440.30338	16.0
440.3638	35.0
440.4101	13.0
441.20038	24.0
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446.37039	19.0
447.08536	14.0
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730.39374	20.0
1296.66943	12.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HVA
PEPMASS=443.378048
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 8.0675; sirius atomic difference: 8H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HVA
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HVA
SCANS=1905
ADDUCT=[M+H]+
EXACTMASS=442.37074831
FORMULA=N/A
SPLASH=splash10-002f-0864900000-7200ae9dcc8be855a429
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HVB
PEPMASS=443.380493
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 8.07; sirius atomic difference: 4C, 8H, -3O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HVB
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HVB
SCANS=1906
ADDUCT=[M+H]+
EXACTMASS=442.37319316
FORMULA=N/A
SPLASH=splash10-004u-1951300000-6ce3602a4a83902a7e31
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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887.51337	116.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HVC
PEPMASS=443.391388
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 8.0809; sirius atomic difference: 4C, 8H, -3O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HVC
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HVC
SCANS=1907
ADDUCT=[M+H]+
EXACTMASS=442.384087939453
FORMULA=N/A
SPLASH=splash10-052e-2932200000-bf2f6c9b4422b57baa95
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=Bruker Daltonics maXis series
IONIZATION=ESI
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HVD
PEPMASS=443.383087
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 8.0726; sirius atomic difference: 4C, 8H, -3O; buddy atomic difference: -1C, 8H, 2N, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HVD
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HVD
SCANS=1908
ADDUCT=[M+H]+
EXACTMASS=442.375787158203
FORMULA=N/A
SPLASH=splash10-054k-1932200000-60e94d42e3c713151cff
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=Bruker Daltonics maXis series
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HVE
PEPMASS=443.38395
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 8.0734; sirius atomic difference: -1C, 8H, 2N, -1O; buddy atomic difference: -1C, 8H, 2N, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HVE
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HVE
SCANS=1909
ADDUCT=[M+H]+
EXACTMASS=442.37664987
FORMULA=N/A
SPLASH=splash10-0006-0775900000-38b4a606a814c42809f8
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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1940.32019	20.0
END IONS

BEGIN IONS
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 8.0738; sirius atomic difference: 4C, 8H, -3O; buddy atomic difference: -1C, 8H, 2N, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HVF
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HVF
SCANS=1910
ADDUCT=[M+H]+
EXACTMASS=442.37696892
FORMULA=N/A
SPLASH=splash10-0006-1942400000-60c7c80e70975c800382
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HVG
PEPMASS=443.384944
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 8.0744; sirius atomic difference: 4C, 8H, -3O; buddy atomic difference: -1C, 8H, 2N, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HVG
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HVG
SCANS=1911
ADDUCT=[M+H]+
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INSTRUMENT_VENDOR=Bruker
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IONIZATION=ESI
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2000.32483	20.0
END IONS

BEGIN IONS
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PEPMASS=443.386137
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 8.0756; sirius atomic difference: 4C, 8H, -3O); potential ISF/adduct/isotope [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HVH
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HVH
SCANS=1912
ADDUCT=[M+H]+
EXACTMASS=442.37883719
FORMULA=N/A
SPLASH=splash10-002f-1984700000-495fc2ebd2ea1ce24f18
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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BEGIN IONS
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1998.61426	20.0
END IONS

BEGIN IONS
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PEPMASS=443.386474
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 8.076; sirius atomic difference: 4C, 8H, -3O; buddy atomic difference: 4C, 8H, -3O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HVK
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HVK
SCANS=1915
ADDUCT=[M+H]+
EXACTMASS=442.37917406
FORMULA=N/A
SPLASH=splash10-0006-0875900000-66693a1468d5169c4400
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HVL
PEPMASS=443.386519
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 8.076; sirius atomic difference: 4C, 8H, -3O; buddy atomic difference: 4C, 8H, -3O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HVL
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HVL
SCANS=1916
ADDUCT=[M+H]+
EXACTMASS=442.37921885
FORMULA=N/A
SPLASH=splash10-0006-0884900000-fb97609d9923e00762ad
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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1930.51111	20.0
1953.77136	20.0
1955.66992	60.0
1969.80554	20.0
1972.02087	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HVM
PEPMASS=443.387177
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 8.0767; sirius atomic difference: 4C, 8H, -3O; buddy atomic difference: 4C, 8H, -3O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HVM
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HVM
SCANS=1917
ADDUCT=[M+H]+
EXACTMASS=442.37987651
FORMULA=N/A
SPLASH=splash10-01bd-1911200000-16c6902c6262af0cc4cf
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HVN
PEPMASS=443.388324
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 8.0778; sirius atomic difference: 4C, 8H, -3O; buddy atomic difference: 4C, 8H, -3O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HVN
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HVN
SCANS=1918
ADDUCT=[M+H]+
EXACTMASS=442.38102374
FORMULA=N/A
SPLASH=splash10-0006-1941400000-f596e9da8b5584e8ad27
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
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PEPMASS=443.387281
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 8.0768; sirius atomic difference: 4C, 8H, -3O; buddy atomic difference: 4C, 8H, -3O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HVO
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HVO
SCANS=1919
ADDUCT=[M+H]+
EXACTMASS=442.37998139
FORMULA=N/A
SPLASH=splash10-000f-1952500000-06a8109abba9b1fc400c
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

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DATACOLLECTOR=helenamrusso
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BEGIN IONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
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INCHI=N/A
INCHIAUX=N/A
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USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HVQ
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1932.0033	20.0
1944.63428	20.0
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1946.08997	20.0
1961.41626	20.0
1967.45251	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HVR
PEPMASS=443.387786
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 8.0773; sirius atomic difference: 4C, 8H, -3O; buddy atomic difference: 4C, 8H, -3O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
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USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HVR
SCANS=1922
ADDUCT=[M+H]+
EXACTMASS=442.38048639
FORMULA=N/A
SPLASH=splash10-004l-1952700000-5783274660d137737f1f
MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
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END IONS

BEGIN IONS
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HVS
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HVS
SCANS=1923
ADDUCT=[M+H]+
EXACTMASS=442.38057984
FORMULA=N/A
SPLASH=splash10-002f-1953600000-5348b10d975e44e3bf70
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
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1995.52307	20.0
2002.0741	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HVT
PEPMASS=443.387941
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 8.0774; sirius atomic difference: 4C, 8H, -3O; buddy atomic difference: 4C, 8H, -3O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HVT
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HVT
SCANS=1924
ADDUCT=[M+H]+
EXACTMASS=442.38064143
FORMULA=N/A
SPLASH=splash10-0006-1943500000-33cef024f73009a0fa00
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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1996.06689	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HVU
PEPMASS=443.388397
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=50.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 8.0779; sirius atomic difference: 4C, 8H, -3O; buddy atomic difference: 4C, 8H, -3O); spectral match to CCMSLIB00010124272, "4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.0<1,18>.0<4,17>.0<5,14>.0< 8,13>]tetracosan-10-ol CollisionEnergy:205060" [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HVU
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HVU
SCANS=1925
ADDUCT=[M+H]+
EXACTMASS=442.381097216797
FORMULA=N/A
SPLASH=splash10-0a5a-3910200000-0aecb708113611955a5b
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Orbitrap ID-X
IONIZATION=ESI
CHROMATOGRAPHY=LC
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443.25543	16900.3
443.33328	11622.9
443.35251	17359.9
443.38867	70640.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HVV
PEPMASS=443.388651
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 8.0782; sirius atomic difference: 4C, 8H, -3O; buddy atomic difference: 4C, 8H, -3O); spectral match to CCMSLIB00010112950, "4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.0<1,18>.0<4,17>.0<5,14>.0< 8,13>]tetracosan-10-ol CollisionEnergy:102040" [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HVV
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HVV
SCANS=1926
ADDUCT=[M+H]+
EXACTMASS=442.381351173728
FORMULA=N/A
SPLASH=splash10-052p-5930300000-7665dfacd73da6684d20
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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119.08595	20187.7
121.10145	62410.4
123.08086	7448.8
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149.13268	75201.1
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191.17952	87106.0
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203.17953	24850.8
205.19511	101758.3
207.17485	23603.6
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219.21083	23608.2
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235.20569	11863.7
237.18483	28651.5
243.21025	9452.2
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251.20081	19756.6
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279.23273	15079.8
293.24979	7073.0
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315.26895	11786.4
317.2865	5945.1
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333.27979	11993.8
347.2962	9116.7
353.26199	5565.0
372.67758	6337.5
425.37851	117197.4
443.38879	363052.5
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HVW
PEPMASS=443.388382
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 8.0779; sirius atomic difference: 4C, 8H, -3O; buddy atomic difference: 4C, 8H, -3O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HVW
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HVW
SCANS=1927
ADDUCT=[M+H]+
EXACTMASS=442.38108184
FORMULA=N/A
SPLASH=splash10-002f-1863900000-7dfc507b8f670e279d5a
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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1920.30688	20.0
1932.11304	20.0
1940.18774	20.0
1965.07703	20.0
1968.78052	20.0
1977.85974	20.0
1983.12427	20.0
1995.6012	20.0
2000.04456	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HVX
PEPMASS=443.38833
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 8.0778; sirius atomic difference: 4C, 8H, -3O; buddy atomic difference: 4C, 8H, -3O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HVX
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HVX
SCANS=1928
ADDUCT=[M+H]+
EXACTMASS=442.38102965
FORMULA=N/A
SPLASH=splash10-0006-1962700000-ab5728542cd929d1ca0f
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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1974.9823	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HVY
PEPMASS=443.38856
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 8.0781; sirius atomic difference: 4C, 8H, -3O; buddy atomic difference: 4C, 8H, -3O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HVY
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HVY
SCANS=1929
ADDUCT=[M+H]+
EXACTMASS=442.38125969
FORMULA=N/A
SPLASH=splash10-0006-1942600000-e7cbae3d95d2d8c1bf27
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
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PEPMASS=443.388609
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 8.0781; sirius atomic difference: 4C, 8H, -3O; buddy atomic difference: 4C, 8H, -3O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HVZ
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HVZ
SCANS=1930
ADDUCT=[M+H]+
EXACTMASS=442.38130877
FORMULA=N/A
SPLASH=splash10-0006-1941400000-191ae413bf386ae17590
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HW0
PEPMASS=443.388753
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 8.0783; sirius atomic difference: 4C, 8H, -3O; buddy atomic difference: 4C, 8H, -3O); potential ISF/adduct/isotope [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HW0
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HW0
SCANS=1931
ADDUCT=[M+H]+
EXACTMASS=442.38145263
FORMULA=N/A
SPLASH=splash10-002f-0752900000-a3c0ed5e53a759ae784b
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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1884.0083	20.0
1911.52478	20.0
1924.44629	20.0
1928.93201	20.0
1935.37292	36.0
1976.84167	20.0
1996.45264	20.0
2004.66956	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HW1
PEPMASS=443.389111
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 8.0786; sirius atomic difference: -2C, 8H, 4N, -2O; buddy atomic difference: 4C, 8H, -3O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HW1
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HW1
SCANS=1932
ADDUCT=[M+H]+
EXACTMASS=442.3818107
FORMULA=N/A
SPLASH=splash10-0006-0952700000-58700d7746ff0e530ff3
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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1971.15295	20.0
1988.88208	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HW2
PEPMASS=443.389454
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 8.079; sirius atomic difference: 4C, 8H, -3O; buddy atomic difference: 4C, 8H, -3O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HW2
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HW2
SCANS=1933
ADDUCT=[M+H]+
EXACTMASS=442.38215423
FORMULA=N/A
SPLASH=splash10-0006-1941400000-ede1f29f02da5ff95078
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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1983.76001	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HW3
PEPMASS=443.389598
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 8.0791; sirius atomic difference: 4C, 8H, -3O; buddy atomic difference: 4C, 8H, -3O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HW3
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HW3
SCANS=1934
ADDUCT=[M+H]+
EXACTMASS=442.38229789
FORMULA=N/A
SPLASH=splash10-0006-1942500000-83a5a874ba3928c43755
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
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COLLISION_ENERGY=N/A
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FILENAME=C26_library_final.mzXML
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
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INCHI=N/A
INCHIAUX=N/A
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USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HW4
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HW5
PEPMASS=443.389964
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
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IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 8.0795; sirius atomic difference: 4C, 8H, -3O; buddy atomic difference: 4C, 8H, -3O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
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BEGIN IONS
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MSLEVEL=2
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COLLISION_ENERGY=32.0
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FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
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SPECTRUMID=GNPS2LIB00000009HW6
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HW6
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HW7
PEPMASS=443.39081
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
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ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 8.0803; sirius atomic difference: 4C, 8H, -3O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HW7
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HW7
SCANS=1938
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MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
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PEPMASS=443.391326
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=32.0
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FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 8.0808; sirius atomic difference: 4C, 8H, -3O; buddy atomic difference: 4C, 8H, -3O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HW8
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HW8
SCANS=1939
ADDUCT=[M+H]+
EXACTMASS=442.38402585
FORMULA=N/A
SPLASH=splash10-052f-1942400000-df64b271a21b5b2e69a5
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
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1934.75403	20.0
1945.06958	20.0
1980.18652	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HW9
PEPMASS=443.394957
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 8.0845; sirius atomic difference: -2C, 8H, 4N, -2O; buddy atomic difference: -2C, 8H, 4N, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HW9
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HW9
SCANS=1940
ADDUCT=[M+H]+
EXACTMASS=442.38765694
FORMULA=N/A
SPLASH=splash10-0006-0931500000-3112e16b4f468d33afa4
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HWA
PEPMASS=443.39596
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 8.0855; sirius atomic difference: 4C, 8H, -3O; buddy atomic difference: -2C, 8H, 4N, -2O); potential ISF/adduct/isotope [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HWA
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HWA
SCANS=1941
ADDUCT=[M+H]+
EXACTMASS=442.38866012
FORMULA=N/A
SPLASH=splash10-002f-0972800000-86eb6cf257ddd7813388
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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1968.02332	20.0
1969.77893	20.0
1981.99268	20.0
1994.26184	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HWB
PEPMASS=443.902893
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 8.5924) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HWB
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HWB
SCANS=1942
ADDUCT=[M+H]+
EXACTMASS=442.8955930664061
FORMULA=N/A
SPLASH=splash10-004r-0123921000-6821c4d94debeac512cf
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
113.29676	8.4
125.20138	10.1
126.00261	9.7
129.19514	64.1
130.11606	105.5
131.13377	30.6
132.04501	3.4
136.10887	16.8
137.17749	27.2
138.02328	4.8
139.31772	7.7
140.0809	28.9
141.08907	85.1
142.17357	58.9
143.12737	32.1
144.09024	156.5
145.11336	23.4
146.16823	69.4
147.19229	129.2
148.15547	26.3
150.05806	13.0
151.00757	17.2
152.18376	21.8
153.10535	28.7
154.2019	14.1
155.14081	58.7
157.0481	287.7
158.06642	1234.3
159.18129	197.2
160.05128	12.7
161.17528	5.6
162.08524	59.8
163.09235	41.0
164.10403	45.5
165.12573	19.5
166.95105	18.0
169.0396	339.5
170.12262	42.7
171.16707	51.6
172.26321	62.5
173.19023	114.6
175.0661	2079.5
176.16125	240.4
177.15756	8.3
178.58264	23.9
179.30011	6.1
180.21631	25.3
181.14066	53.8
182.19296	13.5
183.24887	21.4
184.08258	43.9
185.16177	60.6
186.18671	140.6
187.16014	53.5
188.17184	15.3
189.16888	33.7
190.1944	37.9
191.13162	144.0
192.10043	35.5
193.1064	45.0
194.07855	22.8
195.20401	17.9
196.12961	33.4
197.24365	97.9
198.1442	85.0
199.20018	57.4
200.12839	35.1
201.29709	57.5
202.09261	20.2
203.27216	25.6
204.17358	33.6
205.22226	1.4
207.17053	155.6
208.20047	60.8
209.20779	85.5
210.21518	72.7
211.26456	8.5
212.49521	38.6
213.1814	68.2
214.16354	69.6
215.14555	149.1
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217.07309	308.5
218.12537	266.8
219.1422	184.8
220.24985	45.0
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222.16582	19.5
223.24176	71.6
224.13963	323.0
225.14574	210.9
226.21227	198.3
227.23431	60.5
228.18353	79.0
229.1701	80.4
230.21396	148.3
231.19595	26.8
232.23373	74.5
233.26242	135.1
234.20544	76.5
235.16171	219.3
236.10638	40.6
237.24876	76.2
238.01389	31.6
240.02423	105.7
241.1727	316.7
242.19891	411.1
243.27173	205.9
244.2901	65.4
245.17819	104.8
246.13474	30.6
247.20743	58.2
248.18146	169.3
249.20789	48.4
250.10153	28.1
250.91415	25.5
252.09091	422.5
253.16769	486.6
254.17664	188.0
255.29547	72.5
256.19989	29.5
257.21005	10.6
258.26193	104.8
259.14856	1722.5
260.1528	405.6
261.23907	147.3
262.09735	42.2
263.26593	52.8
264.27716	102.4
265.31787	3.7
266.26526	29.1
268.26721	142.2
269.1394	327.6
270.11917	945.7
271.15289	192.1
272.16983	1224.7
273.14813	204.0
274.24423	84.8
275.30521	116.2
276.22	298.2
277.28305	128.6
278.23123	88.2
279.10468	54.7
280.38086	91.2
281.25903	41.1
282.28134	83.8
283.23648	12.9
284.38504	59.8
285.32291	40.7
286.21869	70.2
287.19476	198.6
288.30737	149.5
289.42554	68.8
290.3591	85.5
291.22595	41.7
292.39166	59.0
293.63278	21.0
294.29221	15.5
295.36807	89.7
296.14563	11.7
298.11948	276.8
299.12314	154.1
300.11435	74.7
301.13443	43.6
301.90607	12.2
302.69644	26.4
303.6232	48.1
304.32196	107.5
305.26813	81.4
306.32205	59.6
308.10406	29.1
309.01959	31.6
310.25323	58.4
311.30994	82.2
312.34766	217.6
313.23553	205.2
314.2359	59.2
315.20129	125.3
316.27768	92.5
317.20898	88.4
318.27414	51.5
319.28339	80.1
320.3136	34.2
321.24582	67.7
322.43243	137.0
323.28284	163.8
324.49585	21.5
325.31503	205.1
326.38406	160.2
327.48343	54.0
328.4895	34.1
329.28168	300.8
330.21741	478.3
331.41919	222.1
332.29749	168.6
333.23087	100.4
334.13327	82.3
335.49243	177.1
336.32654	170.8
337.23047	66.1
338.23639	239.8
339.08047	84.6
340.10211	97.3
341.15558	145.6
342.08151	167.4
343.14911	320.4
344.00238	62.4
344.71005	130.7
345.54883	17.4
346.40796	30.1
347.29727	344.7
348.19537	272.7
349.17407	582.3
350.38007	152.3
351.38971	101.4
352.36734	180.4
353.42981	60.4
354.14597	161.1
355.0835	381.3
356.08331	168.0
357.21271	152.1
358.31656	116.3
359.22565	214.0
360.29306	110.3
361.18896	156.4
362.53076	37.1
363.58047	133.0
364.30768	242.4
365.19397	457.7
366.17487	512.2
367.25665	332.8
368.2554	173.6
369.21472	116.0
370.14819	144.5
371.46628	209.1
372.38583	204.8
373.25409	678.0
374.31723	447.5
375.30377	134.3
376.33914	87.7
377.194	41.1
378.41602	114.6
379.49072	148.4
380.57416	127.8
381.40442	223.6
382.25232	1239.3
383.19421	655.7
384.14325	328.3
385.16263	185.4
386.31854	179.9
387.17041	356.3
388.45261	99.9
389.5748	86.2
390.26086	220.7
391.23892	387.0
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393.19156	883.5
394.28754	225.4
395.67844	177.8
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397.33893	99.3
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399.34808	501.8
400.27933	2297.6
401.37292	601.6
402.29456	429.7
403.42227	263.4
404.60706	635.5
405.38788	723.1
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408.29309	633.5
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410.21677	1787.7
411.23285	343.6
412.08838	253.3
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415.32977	281.2
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417.43039	424.5
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419.23337	349.9
420.09933	88.0
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421.96243	459.8
422.98935	969.5
424.03745	471.0
425.0162	688.5
426.28598	4946.1
427.28201	5199.2
428.37143	1407.7
429.42728	702.0
430.42511	511.3
431.23776	383.6
432.26654	1527.2
433.16516	744.3
433.8959	468.1
435.12219	3925.2
436.00632	4633.8
436.91904	1583.2
437.97751	1641.9
438.80579	360.6
439.58743	28.4
440.3576	2.5
441.50781	41.5
443.94919	38.8
444.89166	210.2
445.73938	65.7
448.32874	20.5
449.45587	17.8
450.76782	28.9
451.6792	30.4
452.41199	42.7
453.32178	6.2
454.36047	27.3
455.28729	7.3
456.1601	30.8
457.40045	40.1
458.23599	108.2
459.04855	78.9
459.65125	18.5
460.36975	21.5
461.2579	40.2
461.96457	14.9
462.76392	13.3
463.86499	75.7
464.56641	47.0
465.30435	74.1
466.05209	89.6
467.15039	41.5
468.39801	123.0
469.51813	139.7
470.66257	42.3
471.74924	118.1
472.55365	114.3
473.40948	47.0
474.46286	88.0
475.26663	91.2
476.10486	41.2
477.2673	108.8
478.14694	19.6
478.82944	31.2
479.43658	28.2
480.60434	65.7
481.35941	129.5
482.38284	30.2
483.31284	86.8
484.03253	56.2
485.46405	46.5
486.39151	154.6
487.6911	153.0
488.40234	44.9
489.27225	12.9
490.28369	97.5
491.57968	49.2
492.27817	28.0
493.12344	124.3
494.30804	49.3
495.09213	32.9
496.961	189.8
498.85178	159.6
499.94061	33.6
500.77151	125.1
501.40598	56.7
502.50671	79.3
503.28021	89.8
504.33029	167.4
505.17313	68.5
506.23737	158.4
507.25211	47.2
508.578	172.4
509.48059	65.2
510.19269	86.6
512.28174	76.0
513.74768	154.5
514.80878	54.7
515.54291	119.6
516.435	29.8
517.52246	57.5
518.41315	63.3
519.50165	78.8
520.59772	448.2
521.54852	112.6
522.33502	173.5
523.27814	153.3
524.39398	197.8
525.26245	488.7
526.13135	66.7
527.10474	118.6
527.9696	69.1
529.17877	131.6
530.35095	366.2
531.39966	309.1
532.27423	24.6
533.435	44.3
534.60071	147.6
535.79828	136.0
536.62549	100.0
537.27551	85.1
538.2691	104.8
539.14233	41.9
540.52521	134.0
541.98279	315.6
542.98535	246.6
544.05896	287.7
545.1817	133.2
546.09747	146.3
546.76105	25.7
547.36267	61.4
548.23938	41.6
549.50464	126.1
550.39996	69.7
551.20514	63.7
552.15216	128.2
553.25397	169.0
554.18896	155.6
555.32336	172.5
556.65344	213.3
557.28979	170.4
558.48749	199.9
559.7757	189.6
560.69318	57.3
561.38257	47.8
562.52966	92.3
563.79419	209.2
564.55475	12.9
565.88074	85.1
567.24689	136.0
567.86816	6.3
568.5918	15.0
569.39996	48.3
570.41949	100.5
571.54529	50.0
572.6098	124.8
573.40234	50.9
575.20538	71.3
576.32227	21.1
577.2475	31.6
578.40509	18.9
579.6554	191.3
580.4704	106.9
581.38049	119.1
582.27399	96.2
583.15131	79.5
583.98596	82.4
585.22546	60.3
586.31537	15.1
587.0097	32.7
587.62683	10.8
588.88708	28.9
589.78601	38.7
590.61584	58.8
591.56482	68.0
592.57721	100.7
593.45941	130.9
594.3692	119.9
595.83386	21.4
597.34888	32.8
598.60071	78.9
599.59296	132.3
600.4364	114.6
601.53192	152.7
602.47876	331.8
603.6944	98.0
604.38342	14.6
605.42938	10.4
607.07336	59.9
607.70416	46.9
608.82855	22.0
609.66663	45.1
610.56165	91.1
611.40277	60.5
612.61633	26.1
613.46497	75.7
614.60284	129.1
615.55444	73.2
616.52625	107.1
617.92145	96.0
618.54688	68.3
620.22937	67.9
621.69336	33.7
622.59058	7.8
623.49976	16.8
624.45813	98.8
625.44257	13.8
626.43976	38.7
627.68634	34.3
628.41144	169.7
629.41919	318.4
630.4325	39.2
631.47919	97.0
632.50763	17.0
633.53485	21.2
634.71899	34.4
635.38806	10.3
636.50385	39.6
637.53424	48.4
638.64227	53.6
639.38196	29.8
640.4552	49.8
641.40271	87.1
642.42932	147.1
643.60126	107.5
644.34558	338.9
645.45245	190.2
646.50885	39.6
647.47668	52.0
648.60748	32.6
649.40527	12.0
650.57874	52.2
651.47815	21.0
652.58405	18.1
653.39966	37.4
654.5174	4.3
655.45135	64.9
656.7713	73.1
657.66699	19.4
658.56262	57.2
659.49982	129.0
660.40637	63.3
661.55341	16.2
662.90479	30.9
664.71472	32.1
665.44513	3.9
666.50171	42.0
667.33813	69.3
668.48047	173.3
669.42242	308.9
670.37152	787.0
671.43579	556.1
672.49506	116.0
673.44891	372.1
674.46381	20.1
675.42896	5.1
677.55499	26.6
678.39282	34.7
679.53467	42.7
680.60992	28.8
681.79803	12.4
682.61719	12.5
683.85956	3.0
686.55914	15.8
687.50507	36.8
688.45447	34.3
689.49817	34.1
690.60632	24.3
691.59607	4.1
692.47369	32.4
693.74213	40.0
694.48212	14.0
695.3335	10.8
696.39996	61.0
697.41614	43.1
698.43652	35.7
700.10126	24.2
701.62341	54.4
702.44153	29.6
703.78009	17.4
704.42761	37.5
705.17017	43.0
706.73828	6.4
707.49799	14.9
709.62396	16.3
710.7005	5.9
711.39819	40.0
712.69879	15.4
713.65741	12.6
714.49951	42.3
715.43073	32.5
716.47638	58.2
717.56488	77.2
718.54919	50.7
719.49988	18.8
721.62061	33.9
722.34357	21.6
723.56873	80.5
724.51044	41.1
725.55353	26.2
726.47949	59.8
727.4574	16.8
728.44025	51.3
729.62915	5.5
730.46686	40.6
731.60925	21.1
732.61499	35.7
733.40259	47.5
735.13861	8.4
736.35004	46.3
737.6543	61.9
738.56042	35.3
739.99969	35.8
740.60657	36.3
741.4826	170.5
742.41315	57.9
743.79956	62.4
744.51526	63.8
745.5141	72.7
746.63318	54.2
747.49506	7.7
749.48553	24.2
750.52649	19.6
751.56226	13.1
753.41791	13.1
755.55225	121.0
756.53992	146.0
757.39447	121.5
758.47369	372.3
759.44427	103.9
760.36072	16.8
761.40979	44.9
762.54614	37.3
763.55988	27.0
764.92365	5.6
766.40021	52.2
767.55212	43.0
769.44427	35.2
770.32782	3.1
771.53644	3.6
772.66583	3.1
773.4209	13.8
775.53979	11.9
776.71527	27.8
777.63434	34.1
778.33813	6.9
780.00977	26.8
782.44269	8.7
783.49109	10.9
784.42169	8.8
785.5871	9.8
787.64844	22.7
788.45532	3.6
789.6615	10.9
790.55383	23.7
791.75385	7.6
797.42493	10.4
799.65466	12.3
802.87115	28.8
810.48492	8.0
814.31415	3.8
818.43219	4.8
822.17676	10.2
828.47406	2.6
832.65704	5.1
842.48389	31.4
847.64368	3.5
848.42633	18.7
850.13837	3.6
855.66492	11.4
864.58221	31.3
865.53967	69.1
866.3833	12.9
868.38361	32.3
910.28418	12.3
918.83624	14.3
978.99023	4.1
982.73224	14.3
1042.77905	9.7
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HWC
PEPMASS=443.902924
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 8.5924) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HWC
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HWC
SCANS=1943
ADDUCT=[M+H]+
EXACTMASS=442.895623583984
FORMULA=N/A
SPLASH=splash10-0019-0024941000-492004b4a3460f85cd4f
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
126.07656	8.1
127.20228	13.0
128.16821	9.3
129.1694	64.4
130.07332	45.5
132.05193	10.4
136.07892	53.6
137.19421	19.7
138.16051	5.8
139.03314	28.8
141.12784	16.6
142.16	6.0
143.08809	22.9
144.10767	7.3
145.0881	17.2
147.10162	122.6
148.14006	10.7
149.13382	4.9
151.12523	6.5
152.24692	26.3
153.17468	8.9
154.17764	37.4
155.07819	32.5
156.1918	28.7
157.22906	72.3
158.18257	29.7
159.04868	6.6
162.20761	22.5
163.04176	38.3
165.09291	34.4
166.13486	10.6
167.08191	56.7
169.1898	63.2
170.16142	31.5
171.09509	31.3
172.22806	38.2
173.20714	57.0
173.96097	22.3
175.13156	134.9
176.16354	17.4
177.12451	21.1
178.22818	11.0
179.14142	41.8
180.23901	50.6
181.20235	23.4
182.42563	25.0
183.21008	15.5
184.36206	14.1
185.23163	126.7
186.19325	53.7
187.19037	142.6
188.36656	74.5
189.16159	52.0
190.1815	16.6
191.22644	16.4
192.33191	29.1
193.18469	65.0
194.3549	9.0
195.19608	20.9
196.08557	3.3
197.16791	68.1
198.50951	66.5
199.23198	38.2
200.2612	108.7
201.18111	83.8
202.23679	46.9
203.22986	19.7
204.13034	37.9
205.20471	38.6
206.11554	3.7
207.15492	82.8
208.20116	44.7
209.14996	14.4
210.22745	24.9
211.17946	76.9
212.08224	23.5
213.17638	73.9
214.23619	43.9
215.17839	122.3
216.15836	52.6
217.1441	78.9
218.25424	140.8
219.22311	60.5
220.35429	44.9
221.22092	67.6
222.44713	48.4
223.10977	140.9
224.26016	6.7
225.22641	44.5
226.24435	19.9
227.31717	118.4
228.12253	130.8
229.36545	110.7
230.21501	233.6
231.19858	48.6
232.2618	140.7
233.23059	430.8
234.27916	74.4
235.20615	70.4
236.49304	20.6
237.51886	36.2
238.19202	110.5
239.14169	55.7
240.20981	40.5
241.22079	84.5
242.28217	125.4
243.3566	129.4
244.14624	88.4
245.29492	73.6
246.24219	184.2
247.17966	33.5
248.0658	65.1
249.10287	184.6
250.35712	63.4
251.14679	186.1
252.08859	110.7
253.20419	49.8
254.1626	41.2
255.27081	104.8
256.22647	69.9
257.26935	127.5
258.32336	145.6
259.20682	49.5
260.31863	172.6
261.16257	264.7
262.15384	119.9
263.20749	111.8
264.29108	29.2
265.4462	12.3
266.19839	61.7
267.27271	58.0
268.26721	51.2
269.91666	267.6
271.35828	93.8
272.41617	111.4
273.44037	55.5
274.27731	103.3
275.24933	31.2
276.32285	123.2
277.93927	267.5
279.03653	144.8
280.18457	78.5
281.42538	81.0
282.27347	65.1
283.22003	70.8
284.36618	52.9
285.44238	76.8
286.40561	357.3
287.30411	172.1
288.26523	184.2
289.29828	43.1
290.31216	135.6
291.43863	68.5
292.29321	60.2
293.16119	50.3
295.18475	2624.2
296.09167	60.9
297.28009	129.4
298.30417	117.6
299.20416	21.6
300.3945	161.9
301.28809	161.7
302.18051	7.0
303.21277	64.1
304.26208	52.4
305.42889	128.7
306.17978	114.3
306.99319	30.6
307.61157	33.8
308.52063	154.6
309.23642	78.1
310.34052	164.8
311.19299	87.9
312.1445	193.6
313.38483	218.7
314.7388	303.5
316.13983	220.9
317.34106	112.4
318.63925	86.8
319.36731	45.0
320.81931	112.9
321.91229	137.5
323.18768	86.5
324.17279	73.8
325.24152	63.3
326.51123	84.3
327.30392	86.9
328.41434	148.9
329.27786	129.2
330.32233	149.1
331.33273	132.2
332.30612	63.5
333.33917	109.3
334.42767	96.9
335.36331	133.8
336.30704	117.7
337.28607	61.1
338.25095	74.4
339.33316	121.7
340.49692	139.3
341.32953	243.6
342.47476	145.4
343.38483	511.3
344.4483	283.9
345.32004	107.5
346.1282	117.2
347.28864	179.7
348.40768	1085.4
349.34711	154.2
350.51703	123.8
351.52643	477.0
352.38525	242.4
353.46457	134.2
354.38913	116.9
355.25964	176.3
357.32126	2293.0
358.31976	144.2
359.29919	179.2
360.2847	679.0
361.31479	280.7
362.34741	2413.0
363.48434	178.8
364.40527	192.4
365.51764	128.6
366.25839	28.7
367.78726	119.8
369.11499	317.2
370.05859	276.6
371.33902	2793.4
372.33286	213.4
373.37247	253.8
374.35928	176.0
375.34357	123.5
376.38116	205.5
377.58835	180.0
378.53015	50.8
379.38184	230.7
380.3587	272.1
381.46655	277.2
382.26407	235.5
383.10965	132.4
383.99738	197.0
385.10498	238.5
386.11749	388.7
387.10999	347.9
388.04245	216.7
389.17761	156.8
390.39703	338.9
391.5358	288.7
392.63052	151.3
393.55743	87.6
394.40265	173.6
395.30435	120.9
396.68439	317.3
397.50082	345.2
398.37888	456.2
399.41653	486.0
400.25165	436.5
400.94473	344.6
402.16638	251.6
403.15872	345.1
404.41727	210.3
405.13107	80.6
405.92697	309.8
407.38492	311.1
408.34467	430.9
409.22433	287.7
410.62161	198.0
411.36118	256.9
412.33563	122.2
413.15744	266.0
414.09256	1028.0
415.11746	562.7
416.42227	398.4
417.38412	516.0
419.07767	701.0
419.94992	839.8
421.15192	488.4
422.27499	497.2
423.41589	1036.8
425.15842	1421.2
426.0762	2344.6
426.98962	1099.8
428.1373	1991.1
428.74332	884.8
429.55432	886.8
430.50543	959.0
431.60239	1217.1
432.51617	4307.1
433.58606	1400.3
434.52036	5029.0
435.52808	3238.0
436.93863	2049.3
437.79794	200.3
438.65274	63.6
439.63208	40.0
443.05469	14.6
443.95999	26.3
444.87833	21.8
446.59433	71.1
448.06036	65.2
449.57675	64.8
450.63666	92.3
451.37057	46.1
452.60913	95.6
453.91733	121.0
455.08252	121.5
456.58234	281.3
457.4043	105.1
458.2634	107.2
459.74008	169.0
461.28268	121.5
462.25516	160.8
463.57812	164.8
464.35498	100.2
465.68314	71.4
466.54449	99.2
467.47113	171.7
468.4548	301.7
469.45291	162.1
470.82663	166.0
471.92673	54.5
473.30237	551.8
475.16287	1725.2
476.4343	575.7
477.46863	373.0
478.5029	225.2
479.435	177.1
480.62079	155.2
481.47327	100.6
482.59949	136.7
483.4631	137.7
484.46106	201.1
485.72455	971.3
486.53568	376.6
487.80786	219.4
488.81335	107.8
489.85159	135.0
491.09351	107.1
492.32346	130.9
493.26831	144.2
494.1875	153.7
495.3981	191.5
496.33395	192.9
497.06662	100.0
497.91843	117.8
499.10013	137.0
500.05591	115.0
501.20297	99.8
502.28564	138.1
503.33054	250.2
504.36697	75.9
505.61758	204.2
506.73853	30.9
507.38834	88.7
508.32104	86.4
509.09534	274.9
509.98956	108.6
511.01666	94.7
512.1261	205.4
513.21698	222.9
514.37238	97.8
515.44977	316.8
516.76355	110.3
517.45386	33.7
518.49304	228.3
519.36737	134.0
520.60364	120.1
521.77264	147.1
522.59784	114.2
523.59387	164.0
524.57593	148.7
525.95026	510.6
527.41187	406.5
528.61536	150.7
529.38788	49.6
530.47034	327.3
531.35376	91.6
532.10797	104.4
533.35449	338.3
534.5639	270.0
535.26904	36.6
535.9848	140.9
536.86224	47.2
538.70453	119.9
539.30847	102.4
540.11273	309.2
540.85345	100.5
541.67444	169.3
542.84229	303.5
544.07281	142.7
545.11487	56.6
546.46173	53.3
547.51373	193.4
548.64246	133.3
549.63928	294.1
550.6825	322.4
551.66522	200.2
552.52362	91.6
553.38068	74.9
554.60962	82.6
555.58099	76.8
556.66974	306.2
557.4967	464.7
558.64941	326.1
559.60315	324.8
560.60754	69.5
561.4458	29.3
562.26245	63.1
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564.15363	208.9
565.16711	122.0
566.06	60.5
567.49036	43.7
568.42188	45.3
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570.23895	190.1
571.23517	219.0
572.23413	1107.4
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832.30261	4.0
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838.60498	7.7
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841.69519	7.0
843.53033	6.5
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846.84692	10.1
855.62122	16.3
856.60919	7.9
857.82458	6.0
860.513	7.7
864.54712	21.4
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872.57056	14.6
878.70087	9.8
884.59454	6.9
887.51874	9.8
889.48047	5.5
894.52319	3.7
896.63214	6.4
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950.68549	17.7
952.57965	5.1
954.68164	16.6
967.50714	20.0
970.67572	14.1
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989.70538	7.9
994.52765	8.4
1020.70367	9.4
1022.38953	1.9
1050.698	18.9
1067.70776	10.4
1072.15405	6.7
1110.66138	5.8
1213.03601	3.9
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HWD
PEPMASS=444.34652
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 9.036; buddy atomic difference: 2C, 3H, 1N, -2O); potential ISF/adduct/isotope [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HWD
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HWD
SCANS=1944
ADDUCT=[M+H]+
EXACTMASS=443.3392197
FORMULA=N/A
SPLASH=splash10-004l-0665900000-7dad57bd4ea666c6273c
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HWE
PEPMASS=444.347255
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 9.0368; sirius atomic difference: 2C, 3H, 1N, -2O; buddy atomic difference: 2C, 3H, 1N, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HWE
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HWE
SCANS=1945
ADDUCT=[M+H]+
EXACTMASS=443.33995528
FORMULA=N/A
SPLASH=splash10-002e-0575900000-f7d3b381c9cd3caf54f1
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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1920.86523	20.0
1978.83569	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HWF
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 9.037; sirius atomic difference: 2C, 3H, 1N, -2O; buddy atomic difference: 2C, 3H, 1N, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HWF
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HWF
SCANS=1946
ADDUCT=[M+H]+
EXACTMASS=443.34023135
FORMULA=N/A
SPLASH=splash10-004l-0465900000-e3f72dbef64882a4cec3
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HWG
PEPMASS=444.347711
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 9.0372; sirius atomic difference: 2C, 3H, 1N, -2O; buddy atomic difference: 2C, 3H, 1N, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HWG
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HWG
SCANS=1947
ADDUCT=[M+H]+
EXACTMASS=443.34041118
FORMULA=N/A
SPLASH=splash10-004m-0565900000-8790cc179fc1f9abc687
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
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END IONS

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PEPMASS=444.347985
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=32.0
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FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 9.0375; sirius atomic difference: -4C, 3H, 5N, -1O; buddy atomic difference: 2C, 3H, 1N, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HWH
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HWH
SCANS=1948
ADDUCT=[M+H]+
EXACTMASS=443.34068505
FORMULA=N/A
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MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Bruker
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IONIZATION=ESI
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END IONS

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BEGIN IONS
TITLE=GNPS2LIB00000009HWJ
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COLLISION_ENERGY=30.0
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FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
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INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
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445.26675	7904.1
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445.33102	37803.1
445.367	20581.4
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HWK
PEPMASS=444.404932
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=15.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 9.0944; sirius atomic difference: -2C, 11H, 3N, -3O, 1Si; buddy atomic difference: 11H, 1N, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HWK
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HWK
SCANS=1951
ADDUCT=[M+H]+
EXACTMASS=443.3976324
FORMULA=N/A
SPLASH=splash10-0a4i-0982500000-940aeef8457a1a9cae12
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=microTOFLC Q
IONIZATION=ESI
CHROMATOGRAPHY=LC
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444.20956	148.0
444.39035	992.0
445.35284	3620.0
446.19498	120.0
446.36697	444.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HWL
PEPMASS=445.222207
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 9.9117); potential ISF/adduct/isotope [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HWL
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HWL
SCANS=1952
ADDUCT=[M+H]+
EXACTMASS=444.21490701
FORMULA=N/A
SPLASH=splash10-0fha-1898800000-0a49db1c3487b5417d4c
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HWM
PEPMASS=445.243774
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 9.9333; sirius atomic difference: -3C, -10H, 4N) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HWM
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HWM
SCANS=1953
ADDUCT=[M+H]+
EXACTMASS=444.236474414063
FORMULA=N/A
SPLASH=splash10-004i-0125900000-f23a0ab429f289aa8ac9
MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap Velos
IONIZATION=ESI
CHROMATOGRAPHY=LC
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201.159	7.5
203.11655	36.0
205.08179	21.3
207.21564	7.9
209.07623	33.7
211.173	23.4
214.21201	14.1
215.58563	8.1
216.86688	26.4
219.3226	2.5
221.09521	9.6
223.1265	83.1
225.12482	14.3
228.07428	31.1
228.94034	7.1
230.24411	3.3
233.24985	8.3
235.16498	9.5
237.27032	97.1
239.18719	40.2
240.12689	8.5
241.01453	6.2
243.19769	41.5
247.20584	44.8
248.97711	23.6
250.86111	15.3
253.24335	36.3
255.16058	20.9
257.09457	39.2
259.07742	28.9
261.27277	12.6
263.186	46.9
267.13315	22.4
269.08597	36.6
271.15552	20.9
273.14188	23.9
274.26053	10.3
275.1178	16.3
277.25525	38.5
278.15186	3.7
279.32904	22.9
281.42209	9.3
283.23138	19.9
284.33429	6.4
285.30374	30.4
287.11688	2.1
289.33865	15.2
291.20883	35.0
292.31549	24.2
293.20764	15.3
295.18924	17.9
297.27069	50.8
299.24551	29.2
300.27039	9.5
301.49622	3.3
303.34744	20.3
304.53091	25.2
305.59366	16.2
307.27872	30.2
309.25815	20.7
310.3725	32.4
311.3288	23.3
312.55151	5.4
313.28473	75.2
315.29889	77.1
316.38385	19.9
317.2858	21.6
318.25372	16.8
319.01547	8.6
319.88623	8.0
321.27197	47.0
325.13034	32.8
326.59146	23.4
327.25266	14.4
329.2887	109.6
331.3681	19.2
333.19473	118.2
337.2377	5.9
338.40036	7.0
339.17899	12.3
341.15814	66.3
343.99454	31.9
345.25043	75.3
347.2959	44.6
348.85474	23.9
352.34033	8.2
353.2547	61.8
355.36032	24.1
357.29749	124.0
359.23331	35.1
360.06668	6.9
361.1232	41.8
362.97855	24.1
364.34137	4.4
365.45044	13.5
366.2532	17.5
367.38803	32.5
368.18649	8.1
369.18286	20.1
371.06561	105.9
373.32019	78.9
375.42117	23.6
381.37088	76.6
382.33188	95.0
383.39478	24.2
385.16785	281.6
386.27438	11.8
387.21384	82.8
389.19312	51.2
390.0592	5.6
391.36545	96.5
392.25061	15.7
394.43369	19.9
398.09186	7.3
399.34799	111.2
400.28967	103.7
401.19907	107.9
403.28815	58.7
405.04535	10.9
407.15656	20.0
407.95853	21.5
409.38538	258.7
410.34164	86.4
411.32083	54.7
413.11429	76.4
415.57019	17.7
417.39542	16.8
418.23633	17.1
418.99939	3.3
423.94083	42.6
425.42618	5.1
426.3468	60.5
427.31155	1493.3
428.31079	379.1
429.14111	580.4
435.01141	8.6
436.08398	28.8
436.79846	61.3
437.58417	14.5
444.3382	197.5
445.36932	272.2
446.16791	29.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HWN
PEPMASS=445.245605
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 9.9351; sirius atomic difference: -3C, -10H, 4N; buddy atomic difference: -3C, -10H, 4N) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HWN
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HWN
SCANS=1954
ADDUCT=[M+H]+
EXACTMASS=444.23830546875
FORMULA=N/A
SPLASH=splash10-004i-0116900000-3c5111ccc70975d654cf
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap Velos
IONIZATION=ESI
CHROMATOGRAPHY=LC
85.04388	15.8
97.26157	34.1
100.33177	74.3
109.21399	17.5
123.00645	43.4
134.35007	9.0
141.27219	21.5
149.78136	21.6
163.03059	13.8
167.19127	22.7
177.06287	22.6
179.12953	13.2
191.15273	49.9
195.45801	39.1
202.1087	30.8
205.0397	36.2
207.4213	35.4
214.18982	14.9
215.20734	30.1
219.27917	23.0
221.06229	55.6
223.03824	43.8
227.03336	21.3
239.38531	59.2
255.01947	15.0
259.12366	12.7
265.27603	42.4
271.40759	46.6
293.21747	9.7
307.17578	53.7
309.11337	22.8
310.48557	16.9
311.31293	42.1
313.22656	24.8
315.20822	10.3
323.23282	52.5
328.27838	39.7
329.2778	49.9
331.31586	100.6
333.1925	106.1
340.33789	18.4
341.0462	27.4
343.08444	99.8
344.19766	96.4
347.29138	68.3
348.03418	75.7
349.18991	20.7
352.73178	65.0
353.42203	37.0
357.04416	24.8
360.02328	62.6
360.72214	17.1
368.38525	54.9
371.21014	32.2
374.19672	22.1
375.46701	15.6
385.01239	181.3
385.82962	46.2
387.28677	36.6
389.10992	37.2
392.13525	44.7
395.29327	18.1
399.12381	75.2
400.28204	16.8
401.33002	50.0
403.18842	78.2
404.55518	24.7
409.15033	215.9
410.0004	82.0
413.23129	106.5
427.15997	700.2
428.20184	124.5
429.09595	728.5
429.75867	30.8
436.50876	29.3
437.29422	57.3
444.32687	216.6
445.55173	77.8
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HWO
PEPMASS=445.266144
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 9.9556; sirius atomic difference: -6C, -6H, 4N, 2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HWO
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HWO
SCANS=1955
ADDUCT=[M+H]+
EXACTMASS=444.258843798828
FORMULA=N/A
SPLASH=splash10-002r-0024921000-966b04239be900a5ae2c
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
112.30634	5.6
126.14185	8.7
127.20869	41.5
128.07358	110.2
129.18109	581.8
130.17358	407.9
131.17841	102.9
132.1225	45.9
133.19539	49.7
134.04622	18.5
136.03703	149.7
137.92778	200.3
139.12457	79.0
140.19412	90.1
141.09119	185.3
142.23534	80.0
143.11047	502.8
144.21527	59.2
145.11113	686.9
147.05966	1041.7
148.2515	48.2
149.26875	11.8
151.29489	36.5
152.25079	46.0
153.17416	56.3
154.22112	36.7
155.0457	270.1
156.21312	100.4
157.1768	119.7
158.11868	494.5
159.17336	236.0
160.05936	40.2
161.19131	51.9
162.18642	29.1
163.17613	435.4
164.30392	48.5
165.21188	90.8
166.1517	57.1
167.16403	56.5
168.25192	10.5
169.30283	94.4
170.26678	43.8
171.09566	1941.1
172.17296	146.2
173.14137	269.2
174.14014	31.2
175.15428	1235.2
176.2495	170.5
177.24023	136.0
178.151	19.9
179.15372	82.2
180.46893	77.1
181.29947	60.1
182.20726	66.8
183.25775	265.4
184.14703	111.0
185.13687	224.6
186.25336	256.2
187.15787	300.4
188.20279	127.2
189.21527	66.6
190.24417	130.5
191.18192	68.0
192.15265	64.2
193.12228	199.9
194.28235	27.9
195.23334	144.8
196.2316	108.9
197.19701	293.1
198.11678	225.5
199.25992	171.8
200.21115	576.8
201.17346	447.5
202.15489	204.1
203.30942	188.1
204.24733	299.2
205.12454	44.2
206.23404	33.7
207.24435	95.5
208.19112	117.1
209.11166	160.5
210.13057	69.8
211.15508	156.3
212.21799	186.7
213.17517	404.4
214.26468	218.2
215.1691	151.9
216.26237	77.3
217.19182	97.3
218.16995	236.9
219.13916	300.2
220.22913	146.8
221.19066	148.1
222.24152	72.5
223.25066	90.7
224.23744	87.0
225.24048	125.1
226.15189	444.5
227.21362	356.9
228.20218	795.0
229.16431	705.5
230.241	403.7
231.20242	312.4
232.1619	536.6
233.20084	231.8
234.21945	175.0
235.20135	157.4
236.26872	74.6
237.30528	227.1
238.15118	100.8
239.30283	73.9
240.25778	281.2
241.23273	143.0
242.19458	1534.5
243.28357	551.7
244.289	522.7
245.2959	210.5
246.22449	923.1
247.21811	178.8
248.26913	195.0
249.20709	464.2
250.26913	152.7
251.27808	80.1
252.25812	95.3
253.3392	137.1
254.25226	244.5
255.29581	160.6
256.21097	678.3
257.23483	166.6
258.23883	1518.9
259.25592	246.4
260.24408	5596.2
261.21765	651.8
262.17453	168.3
263.1665	261.2
264.11856	163.1
265.09085	88.0
266.30939	78.7
267.34225	102.1
268.46356	141.6
269.2189	54.3
270.22379	177.2
271.25333	460.6
272.2222	944.1
273.29901	344.4
274.24731	171.5
275.35022	216.9
276.23477	653.7
277.19775	245.8
278.22879	208.9
279.29724	114.9
280.34824	211.7
281.17426	128.0
282.19547	841.0
283.09958	313.1
284.18033	5033.6
285.2168	283.2
286.43961	286.4
287.23325	198.5
288.24469	440.3
289.25677	307.3
290.23068	787.4
291.41025	291.8
292.4671	290.3
293.27991	191.4
294.44196	192.1
295.29193	109.3
296.20584	372.4
297.3465	97.3
298.19397	298.5
299.21884	456.6
300.23093	647.7
301.35202	385.4
302.24393	807.7
303.34073	188.0
304.47961	198.1
305.26035	319.7
306.35312	403.4
307.52222	174.0
308.38852	243.0
309.30576	183.8
310.2551	325.3
311.29898	272.0
312.36282	294.2
313.33368	369.8
314.2063	224.5
315.31503	458.5
316.34076	404.8
317.26709	2499.9
318.23398	539.4
319.13525	293.2
320.19107	172.5
321.28339	172.7
322.11945	213.5
323.3107	375.2
324.34628	261.7
325.2403	305.5
326.27966	396.8
327.3891	301.5
328.21121	161.4
329.28638	592.1
330.30994	309.0
331.41348	736.8
332.30399	716.7
333.27042	801.8
334.24704	217.7
335.06317	206.8
336.23309	272.7
337.4848	173.8
338.23871	266.2
339.18924	497.4
340.35382	8310.8
341.39343	498.0
342.33334	464.6
343.36304	498.9
344.43304	283.2
345.44562	647.7
346.29657	450.0
347.29956	546.0
348.41254	178.4
349.38223	328.2
350.11411	158.0
351.05301	478.3
351.90363	520.2
353.13916	484.9
354.0206	574.4
355.29575	698.2
356.43756	432.0
357.40311	568.2
358.25906	434.2
359.30023	810.6
360.45486	2354.4
361.31839	1008.9
362.25488	319.7
363.44153	550.0
364.46521	503.7
365.34827	507.4
366.93219	1564.5
368.08972	609.4
369.19693	469.4
370.23724	1024.8
371.42688	535.1
372.34689	542.2
373.40845	859.0
374.3688	815.2
375.34311	987.4
376.31952	718.9
377.35187	605.8
378.53699	581.9
379.4718	441.5
380.35922	401.0
381.42139	429.9
382.64157	2034.2
383.2879	389.6
384.25665	544.5
385.34174	1009.4
386.33118	1017.0
387.41992	785.3
388.20428	366.8
389.24359	922.4
390.45993	466.2
391.24097	392.2
392.03073	715.3
393.03897	825.0
393.97406	508.4
394.92767	499.3
396.11929	409.3
396.98126	512.5
398.1264	655.3
399.2662	995.7
400.43155	1485.6
401.36188	1383.0
402.3158	1966.0
403.26544	545.8
404.24493	587.4
405.03085	631.4
406.03287	595.7
407.11987	913.0
408.01889	512.9
409.19733	1332.9
410.18546	2061.5
411.23639	1851.2
412.24408	471.6
413.10599	699.8
414.0892	1015.0
414.94745	1483.7
415.94708	1215.6
417.05157	1749.5
418.14911	938.9
419.1756	1023.2
420.14212	392.7
421.10275	847.9
422.10181	1265.0
423.03906	2456.5
424.14792	4132.7
425.22592	2435.5
426.42294	724.5
427.43231	4784.8
428.31708	19985.3
429.32846	4053.4
430.46796	2825.5
431.55002	2158.8
432.49524	1307.6
433.5675	3136.6
434.55777	2713.2
435.60043	1375.7
436.56064	16828.2
437.44647	14358.5
438.4686	2325.8
439.45319	3008.2
440.45224	472.3
441.45163	41.0
442.9614	10.4
443.68521	35.4
445.46753	223.0
446.50308	66.3
447.35666	87.6
449.42169	53.0
451.31439	137.0
452.22617	319.9
453.11218	87.4
454.1965	94.9
455.01227	132.2
456.26099	167.7
457.15842	72.4
458.40741	267.1
459.38995	92.7
460.2348	133.7
461.19623	260.6
462.29999	180.2
463.41696	222.6
464.49664	207.3
465.34235	169.9
466.2449	111.6
467.23026	133.2
468.13208	413.3
469.27249	1374.2
470.32434	103.5
471.53809	375.7
472.37912	154.8
473.3587	233.6
474.35355	373.2
475.34732	231.6
476.3754	97.4
477.25391	180.2
478.31406	104.4
479.10834	156.4
480.19556	380.7
481.34476	112.9
482.02502	197.1
483.1864	269.3
484.47336	257.1
485.45248	350.2
486.29776	293.0
487.19867	123.4
488.15189	399.9
489.23004	214.4
490.33481	554.2
491.46259	505.1
492.44183	230.1
493.3634	187.8
494.49783	152.7
495.53522	227.6
496.34174	142.4
497.08176	82.2
498.34375	558.1
499.36188	572.5
500.39261	313.6
501.59155	433.4
502.46918	306.1
503.44266	251.4
504.43066	445.5
505.33514	986.8
506.37436	377.1
507.41513	333.3
508.22656	118.5
509.14444	179.2
510.36993	345.0
511.46414	179.1
512.30267	267.0
513.20898	266.3
514.24353	285.8
515.36053	696.6
516.38287	395.1
517.42896	343.7
518.35437	445.9
519.388	256.5
520.26617	292.4
521.49152	448.0
522.46289	375.4
523.31818	2154.3
524.2522	172.4
525.4585	392.8
526.38367	336.0
527.48895	128.7
528.67426	387.0
529.42236	290.8
530.60632	257.7
531.54443	268.2
532.45953	292.2
533.3786	235.3
534.12787	473.0
535.43793	249.1
536.30756	153.1
537.25269	135.9
538.10144	271.2
539.15533	331.1
540.0575	291.2
541.06091	241.4
542.32178	104.2
543.34113	469.8
544.34143	385.3
545.35443	313.5
546.51984	434.4
547.547	256.1
549.09229	185.4
550.36597	312.6
551.62164	148.7
552.5528	148.7
553.51733	290.8
554.50757	246.7
555.46472	137.8
556.30981	331.7
557.29401	315.1
558.57001	240.3
559.57135	220.4
560.34753	493.7
561.55969	377.7
562.47614	653.7
563.375	225.3
564.42499	173.8
565.51715	204.5
566.5459	153.9
567.49988	105.4
568.33167	213.6
569.31818	274.2
570.40729	103.3
571.57965	70.3
573.25281	1125.7
574.3689	552.2
575.4837	279.0
576.68695	255.6
577.48724	256.6
578.55035	99.0
579.47522	150.5
580.33838	227.8
581.53546	225.2
582.43219	547.0
583.6319	179.1
584.46606	202.3
585.45612	241.4
586.37012	457.8
587.2691	350.9
588.63934	747.2
589.64691	1522.6
590.58282	933.4
591.50958	455.5
592.38635	152.6
593.36786	208.0
594.41736	170.8
595.61761	184.9
596.42426	179.0
597.43762	72.8
598.50018	180.1
599.48145	50.4
600.59528	147.0
601.36462	43.0
602.43542	408.4
603.54987	262.2
604.33801	270.7
605.35114	265.5
606.34821	196.6
607.46893	127.3
608.52759	120.4
609.33453	93.1
610.3111	183.2
611.16089	274.4
612.26117	500.8
613.36163	529.8
614.36505	340.1
615.41992	359.1
616.43713	284.8
617.54626	171.9
618.44226	779.1
619.40192	439.5
620.47028	254.4
621.4696	490.3
622.58575	121.6
623.52454	146.4
624.521	145.1
625.46582	52.6
626.40607	92.4
627.24976	180.3
628.39081	168.8
629.38953	195.7
630.33203	363.3
631.4278	299.0
632.35205	728.8
633.40088	270.8
634.4057	406.3
635.42053	99.7
636.33313	50.9
637.37189	72.6
638.28766	115.7
639.47955	105.7
641.37451	129.5
642.36774	113.8
643.34253	62.4
644.38873	297.6
645.46362	196.2
646.49091	178.3
647.42365	175.7
648.48511	337.8
649.40033	256.5
650.55634	268.4
651.38361	2402.5
652.67529	103.9
653.4184	28.9
654.50702	52.6
655.40057	80.2
656.51501	43.0
657.44495	105.5
658.3963	85.5
659.41876	322.1
660.4397	716.7
661.50525	535.6
662.3952	897.4
663.3858	640.2
664.42767	556.5
665.49878	303.1
666.55353	125.8
667.47449	31.0
668.57843	61.3
669.42926	111.5
670.39508	27.0
671.41217	207.6
672.48633	45.2
673.45844	673.1
674.51819	277.0
675.46136	208.1
676.68781	44.4
677.47699	95.2
678.50586	139.1
679.43433	1112.5
680.42554	340.5
681.59589	34.0
682.43091	100.6
683.57257	16.5
685.36646	60.1
686.35291	100.2
687.44867	267.5
688.50769	99.8
689.39893	203.0
690.34192	167.8
691.45001	157.6
692.50861	90.8
693.46228	120.0
694.66193	112.1
695.50183	36.7
696.45154	14.1
697.52594	82.2
698.42841	135.0
699.51422	93.2
700.4201	86.6
701.47986	80.1
702.53088	76.6
703.44397	150.8
704.47217	77.5
705.65692	83.3
706.60187	66.0
707.49213	70.7
708.53198	125.6
709.50073	61.3
710.45007	21.7
711.35254	35.3
712.5047	52.3
713.46649	54.1
714.66119	78.4
715.40955	242.7
716.46503	225.7
717.46411	273.3
718.45667	305.1
719.43188	213.5
720.52783	199.4
721.49591	79.5
722.41638	23.9
723.89154	67.0
724.50067	46.5
725.4762	68.7
726.39514	306.6
727.57513	205.2
728.41699	142.8
729.53925	240.1
730.56061	48.3
731.53754	118.8
732.52118	591.7
733.52686	446.4
734.50079	256.8
735.4527	285.0
736.48383	497.7
737.55139	266.7
738.43213	141.9
740.34741	92.2
741.40613	47.5
742.56274	31.1
743.46533	164.7
744.45721	370.5
745.36761	589.0
746.4425	783.0
747.46558	299.8
748.48981	60.7
749.63245	20.1
750.38354	33.4
751.29291	9.7
752.67706	9.6
756.57874	65.9
757.57556	27.2
759.50336	76.0
760.35962	28.0
761.46387	189.2
762.40717	201.4
763.54803	121.5
764.47272	476.8
765.61011	31.7
766.46216	28.9
768.27802	15.8
769.54779	4.1
770.35162	4.7
771.44092	29.9
772.48834	29.7
774.41803	18.4
775.53815	40.8
776.62189	108.6
777.46088	49.2
778.64923	86.1
779.49457	60.0
781.47876	31.3
782.50073	12.9
783.50647	17.5
784.40033	15.9
785.5094	69.8
786.63422	10.3
787.48224	45.0
788.30396	2.0
789.64038	14.7
790.53198	105.2
791.57874	17.7
792.54895	76.0
793.53064	57.5
794.49731	25.7
795.68445	45.2
796.55054	13.1
798.28857	35.5
799.50195	22.8
801.29736	18.8
802.47107	30.5
803.43909	11.6
804.53888	45.1
805.56555	43.1
806.56622	35.5
807.47754	32.3
811.54645	9.5
812.48828	3.5
813.5033	15.1
815.45801	13.6
816.5473	61.0
817.58038	7.0
818.40399	11.4
819.36407	20.7
820.61084	20.3
821.47778	390.0
822.16309	2.8
823.41327	36.0
824.53864	10.4
825.60437	20.0
830.78656	13.4
832.18774	18.0
833.42047	6.5
834.63892	14.3
835.59747	10.3
836.4231	12.8
840.69086	5.5
842.77161	3.3
846.48749	34.2
847.5293	13.0
848.31073	2.9
849.60571	19.3
850.40845	3.7
852.45123	39.0
862.59338	17.8
867.53973	49.7
868.41113	39.1
869.56873	90.6
870.54175	74.4
871.35693	17.3
874.75183	8.9
875.45703	10.4
876.84973	14.0
881.50006	14.5
886.04327	5.9
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HWP
PEPMASS=445.271197
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 9.9607; sirius atomic difference: -3C, -1H, 1O, 1P) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HWP
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HWP
SCANS=1956
ADDUCT=[M+H]+
EXACTMASS=444.263897240614
FORMULA=N/A
SPLASH=splash10-009t-5911000000-6685fe51dcbfd62ef218
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
55.0547	1379.4
57.03404	3236.8
57.07052	1385.7
59.04967	2421.0
59.89032	1245.7
62.73515	1048.2
67.0545	14347.7
69.07024	6408.8
71.08611	1849.1
73.02869	2659.8
75.0443	14159.3
79.05441	7222.0
79.55904	1165.0
81.07001	30832.3
83.08564	6202.8
89.05974	4847.5
91.05413	2952.3
93.07005	10433.7
95.08562	31206.7
97.10124	1848.5
98.9842	54919.5
103.50563	1295.6
105.07005	7937.6
107.08549	13770.6
109.10117	12314.3
117.0699	1313.0
119.08562	12688.4
121.10116	34046.2
123.11694	2308.7
123.1457	1273.0
131.08546	8224.3
133.10121	19588.1
135.11687	27031.0
137.13281	2124.4
139.80602	1347.8
145.10124	9484.9
147.11682	12205.7
149.13263	12897.2
155.01039	2585.2
157.10129	1667.0
158.85439	1245.1
159.11693	6548.6
161.13266	33266.9
162.13551	1624.6
163.14825	7937.3
171.11679	5133.5
173.02098	31416.9
173.13292	7740.1
175.14825	22825.7
177.16405	8490.4
185.13272	1673.0
187.14841	6084.4
189.16347	9107.9
191.17943	5287.0
199.14864	4614.7
201.16261	2210.0
203.17966	2694.4
210.61206	1150.0
215.17867	1768.6
271.24118	2695.7
273.25751	18084.3
276.66568	1380.2
289.25195	8134.3
303.26877	5257.5
329.28537	22220.1
329.32434	2113.4
347.29382	18039.8
444.34036	11662.4
445.27145	11614.0
445.33786	7710.1
447.34662	5436.3
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HWQ
PEPMASS=445.315586
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 10.0051; sirius atomic difference: -6C, -2H, 6N; buddy atomic difference: -2C, 2H, 2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HWQ
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HWQ
SCANS=1957
ADDUCT=[M+H]+
EXACTMASS=444.3082862
FORMULA=N/A
SPLASH=splash10-0002-0665900000-a4035ae8aa7e6e818eb4
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
85.05941	160.0
91.02409	20.0
97.10271	220.0
99.07954	168.0
101.0603	232.0
103.2747	20.0
105.06906	260.0
105.46002	92.0
109.06308	120.0
109.49327	20.0
109.73264	20.0
112.11746	232.0
112.6359	20.0
114.56198	164.0
117.08447	176.0
118.08907	172.0
119.08443	208.0
122.46695	20.0
124.58368	152.0
125.09473	232.0
126.32944	20.0
127.11048	132.0
127.7748	20.0
128.60086	20.0
128.80159	200.0
130.07045	200.0
130.09085	244.0
131.08363	176.0
133.10172	192.0
135.11794	240.0
137.13371	208.0
138.09676	172.0
140.08264	220.0
141.09624	92.0
145.10576	40.0
145.61151	92.0
146.22388	20.0
147.1123	200.0
147.70125	20.0
148.49963	20.0
149.13763	244.0
149.37791	20.0
151.0323	180.0
151.0714	128.0
151.10561	148.0
151.14226	56.0
153.0891	236.0
154.08447	252.0
156.17926	20.0
157.53874	176.0
159.07455	196.0
160.13948	248.0
161.10699	232.0
161.13071	364.0
163.11424	164.0
163.14725	248.0
165.13647	276.0
165.44063	20.0
168.11069	192.0
168.48465	20.0
169.09679	212.0
171.10103	168.0
172.87392	20.0
173.05956	144.0
173.08832	200.0
175.16075	240.0
176.26228	76.0
177.12378	212.0
178.31375	20.0
179.07646	176.0
181.09871	172.0
181.12546	228.0
182.16774	204.0
183.11346	208.0
184.09941	168.0
187.1438	352.0
189.05786	148.0
193.12979	240.0
199.1525	196.0
202.16319	288.0
203.17358	396.0
204.15523	252.0
207.0257	148.0
207.13155	268.0
209.13058	196.0
213.16365	192.0
214.49765	20.0
215.14452	240.0
219.1727	200.0
222.9057	20.0
222.96725	228.0
223.06937	212.0
223.13431	112.0
225.16422	196.0
226.1557	256.0
227.12241	140.0
229.63704	20.0
232.29579	20.0
233.19051	184.0
235.12225	20.0
236.12318	104.0
239.13731	328.0
239.17351	188.0
240.11737	164.0
240.98071	136.0
241.15048	192.0
241.18137	116.0
242.34053	20.0
245.1152	80.0
245.14322	112.0
249.11539	164.0
249.19698	248.0
251.47427	20.0
254.10725	244.0
255.1573	76.0
257.14911	52.0
257.18417	276.0
257.98184	20.0
259.14865	184.0
260.20264	164.0
265.07724	180.0
265.10635	220.0
267.1723	256.0
268.21967	188.0
269.1908	188.0
271.16122	136.0
271.19724	256.0
273.22101	216.0
275.16324	244.0
278.65335	108.0
279.09158	172.0
279.18793	184.0
279.49692	100.0
279.69305	52.0
280.10214	20.0
282.09869	108.0
283.15817	176.0
284.18948	320.0
285.18234	204.0
286.16016	180.0
287.15646	180.0
287.21036	220.0
289.65482	184.0
291.14209	248.0
291.19296	220.0
292.58893	20.0
294.31216	228.0
295.20981	204.0
297.22171	376.0
297.24457	348.0
299.23355	172.0
299.26105	92.0
303.18759	124.0
303.21875	224.0
304.16107	268.0
305.21948	92.0
308.20676	216.0
311.1665	252.0
311.69977	172.0
313.22491	164.0
314.15094	168.0
319.19931	140.0
324.19125	252.0
324.24136	140.0
327.21582	108.0
327.26257	172.0
329.28522	184.0
330.25439	124.0
331.1944	144.0
333.66644	168.0
334.16052	192.0
338.20291	252.0
338.33453	172.0
340.74496	20.0
340.93948	152.0
345.69498	20.0
346.28665	220.0
347.20102	120.0
347.27139	120.0
347.29733	108.0
349.27484	164.0
349.30829	216.0
356.22717	20.0
357.15457	168.0
357.24475	140.0
358.24496	228.0
362.26358	192.0
362.32791	236.0
363.26321	200.0
363.30685	252.0
364.29837	204.0
364.41599	296.0
365.15591	236.0
367.22595	148.0
368.41174	80.0
381.34479	204.0
383.15668	392.0
383.19467	184.0
385.17807	148.0
385.26392	156.0
387.05316	20.0
388.27832	180.0
390.66376	228.0
391.33597	152.0
393.26538	100.0
393.30875	132.0
393.3403	132.0
398.34775	168.0
400.45746	64.0
400.70813	132.0
401.16476	612.0
401.37698	108.0
402.97571	20.0
403.30701	168.0
403.33496	184.0
404.71759	60.0
405.71405	120.0
406.17068	212.0
406.21075	196.0
407.24115	132.0
407.2933	244.0
407.33807	180.0
408.35321	232.0
409.2536	116.0
409.31573	204.0
409.36621	144.0
410.25159	172.0
410.31604	108.0
411.32126	140.0
411.37021	480.0
413.3378	176.0
419.17157	428.0
420.19504	140.0
421.17938	192.0
422.05701	184.0
424.19577	144.0
424.38004	120.0
425.33481	64.0
425.56036	56.0
426.27161	224.0
426.33994	152.0
426.7464	60.0
427.10788	120.0
427.31171	172.0
427.35916	308.0
428.31665	184.0
428.44421	120.0
429.01639	100.0
429.28564	168.0
429.34073	536.0
429.37057	204.0
430.28146	100.0
430.3266	216.0
435.29819	228.0
437.19165	280.0
438.17737	288.0
439.10587	128.0
442.1904	296.0
443.20816	552.0
443.25595	228.0
443.31082	360.0
443.34705	412.0
444.21518	376.0
444.26981	196.0
444.32202	392.0
444.41248	132.0
444.47534	128.0
444.67654	76.0
444.76877	192.0
445.26575	184.0
445.31354	1684.0
445.371	196.0
445.88892	108.0
446.21222	276.0
446.31638	532.0
446.54404	92.0
447.14078	56.0
447.22485	152.0
447.2829	316.0
447.32574	528.0
447.3576	148.0
448.29251	96.0
448.33969	80.0
448.36768	68.0
449.24518	136.0
467.25027	48.0
486.26208	20.0
490.37405	20.0
503.29984	212.0
509.82803	20.0
519.39331	20.0
529.62384	20.0
533.23981	20.0
540.23132	20.0
543.32703	156.0
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610.7926	20.0
614.34515	20.0
614.44373	124.0
653.61481	20.0
653.81305	20.0
658.92157	20.0
659.13593	20.0
659.22784	20.0
667.30713	20.0
697.08441	20.0
714.08826	20.0
717.41241	124.0
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735.39929	20.0
757.46136	116.0
760.5011	76.0
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781.05469	20.0
804.61505	20.0
820.98346	20.0
863.64777	20.0
863.98669	20.0
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897.13953	20.0
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909.71179	20.0
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989.61987	20.0
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1018.74329	20.0
1035.26965	20.0
1045.88953	20.0
1051.72913	20.0
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1078.17236	20.0
1139.90356	20.0
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1255.77258	20.0
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1303.90564	140.0
1321.51672	20.0
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1428.98755	20.0
1436.10571	20.0
1507.25696	20.0
1526.16382	20.0
1686.55652	20.0
1750.6073	20.0
1873.52844	20.0
1902.37109	20.0
1943.23828	20.0
1957.36475	20.0
2002.1676	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HWR
PEPMASS=445.330444
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=40.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 10.0199; sirius atomic difference: 2C, 2H, -1O; buddy atomic difference: 2C, 2H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HWR
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HWR
SCANS=1958
ADDUCT=[M+H]+
EXACTMASS=444.323144335938
FORMULA=N/A
SPLASH=splash10-0ktr-3922200000-881a7db6cf9821efb747
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Orbitrap ID-X
IONIZATION=ESI
CHROMATOGRAPHY=LC
67.0522	13476.9
67.05407	155936.3
69.03337	21401.5
69.06969	432223.9
71.08534	422970.8
73.04662	455360.9
75.02583	29035.4
77.03841	48230.2
79.05402	249746.8
81.06967	487504.9
82.07196	13068.5
83.01254	318045.8
83.04884	26472.0
83.08531	376718.1
84.57823	10669.8
85.02827	24490.3
85.06454	12614.6
85.09812	19228.7
85.10095	312702.0
85.33164	10623.4
91.05398	361709.0
91.05715	411502.3
93.06967	124629.4
94.04108	14755.5
95.04893	72104.5
95.08202	22652.3
95.08529	342919.6
97.02822	39381.1
97.06455	27211.0
97.10092	292940.6
97.50045	12660.7
98.79218	9690.8
99.04378	135956.1
99.11657	19449.7
103.05398	21754.0
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324.98648	35574.6
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333.242	26253.2
333.27835	120456.2
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343.29953	29907.8
345.31531	30171.8
347.25806	19064.1
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357.31497	31377.7
357.35132	18516.2
359.00171	12291.8
359.02811	752301.2
360.02832	109212.2
361.27319	27045.1
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367.33511	26608.0
371.29318	21360.2
373.31064	30480.3
384.33896	25079.4
385.34616	958486.4
389.30524	22515.5
399.36176	684326.7
403.35663	756416.9
409.34576	32070.4
417.37231	1438364.8
427.32596	13798.6
427.35645	436274.8
429.08868	62626.9
445.32889	47112.5
445.367	321544.5
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HWS
PEPMASS=445.331798
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 10.0213; sirius atomic difference: -4C, 2H, 4N; buddy atomic difference: 2C, 2H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HWS
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HWS
SCANS=1959
ADDUCT=[M+H]+
EXACTMASS=444.32449832
FORMULA=N/A
SPLASH=splash10-0005-0565900000-14f86c1ff8dce101829e
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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1999.39819	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HWT
PEPMASS=445.332794
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 10.0223; sirius atomic difference: -3C, 2H, 2N, 1O); potential ISF/adduct/isotope [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HWT
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HWT
SCANS=1960
ADDUCT=[M+H]+
EXACTMASS=444.32549419
FORMULA=N/A
SPLASH=splash10-0540-5921100000-a65b6ac41e1188a81a26
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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343.21503	27.0
347.29196	38.0
361.68698	36.0
363.31351	54.0
399.32889	36.0
401.35327	26.0
410.27411	27.0
411.33136	31.0
428.32864	43.0
443.3447	32.0
445.32953	29.0
447.34329	22.0
902.55334	20.0
985.91101	25.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HWU
PEPMASS=445.354645
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 10.0441; sirius atomic difference: -6C, 2H, 1B, 5N) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HWU
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HWU
SCANS=1961
ADDUCT=[M+H]+
EXACTMASS=444.34734477539104
FORMULA=N/A
SPLASH=splash10-0fb9-0138900000-972b3ccd2f6025fcd3af
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
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347.2901	5.2
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357.36093	31.1
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363.14496	114.8
364.00803	9.8
366.25015	8.4
371.34894	17.7
373.25009	7.3
377.25845	65.3
378.39642	8.5
383.64221	7.3
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387.27637	13.5
391.32352	2.9
397.16354	3.6
399.19672	24.2
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403.16205	21.8
403.77908	12.4
407.33936	4.9
409.30695	33.2
410.66412	2.4
411.3204	8.0
412.29135	15.9
413.54163	26.0
415.18896	28.8
417.57953	4.9
422.46909	6.7
426.85583	98.8
427.50415	146.5
428.23071	19.1
429.56641	7.1
444.38199	11.5
445.4306	17.8
END IONS

BEGIN IONS
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PEPMASS=445.362602
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 10.0521; sirius atomic difference: -2C, 6H, 2N; buddy atomic difference: -2C, 6H, 2N) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HWV
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HWV
SCANS=1962
ADDUCT=[M+H]+
EXACTMASS=444.35530165
FORMULA=N/A
SPLASH=splash10-002e-0776900000-9e90649c1a2331774140
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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1998.66626	20.0
2002.24097	20.0
2004.33215	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HWW
PEPMASS=445.362864
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 10.0524; sirius atomic difference: 3C, 6H, -2O; buddy atomic difference: -2C, 6H, 2N) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HWW
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HWW
SCANS=1963
ADDUCT=[M+H]+
EXACTMASS=444.35556358
FORMULA=N/A
SPLASH=splash10-004m-0465900000-dd9e857ae27db31aced7
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HWX
PEPMASS=445.364006
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 10.0535; sirius atomic difference: -2C, 6H, 2N) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HWX
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HWX
SCANS=1964
ADDUCT=[M+H]+
EXACTMASS=444.35670603
FORMULA=N/A
SPLASH=splash10-0005-0435900000-32bf774920b8ec7329c9
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
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END IONS

BEGIN IONS
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SEQ=*..*
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DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
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USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HWY
SCANS=1965
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END IONS

BEGIN IONS
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MSLEVEL=2
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COLLISION_ENERGY=30.0
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FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 10.0573; sirius atomic difference: 3C, 6H, -2O; buddy atomic difference: 3C, 6H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
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SPECTRUMID=GNPS2LIB00000009HWZ
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HWZ
SCANS=1966
ADDUCT=[M+H]+
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409.54941	4728.5
417.37311	366570.8
427.35764	105922.1
445.36728	133167.4
447.3447	7325.8
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HX0
PEPMASS=445.364326
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 10.0538; sirius atomic difference: -2C, 6H, 2N) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HX0
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HX0
SCANS=1967
ADDUCT=[M+H]+
EXACTMASS=444.35702643
FORMULA=N/A
SPLASH=splash10-0002-0564900000-4ea6e2d8e0751c2144fe
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
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DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
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END IONS

BEGIN IONS
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CHARGE=1
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COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 10.0584; sirius atomic difference: 3C, 6H, -2O; buddy atomic difference: 3C, 6H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
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SCANS=1969
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HX3
PEPMASS=445.364784
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 10.0543; sirius atomic difference: -2C, 6H, 2N) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HX3
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HX3
SCANS=1970
ADDUCT=[M+H]+
EXACTMASS=444.35748414
FORMULA=N/A
SPLASH=splash10-0007-0663900000-f93b2690525eebd068a8
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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BEGIN IONS
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BEGIN IONS
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INCHI=N/A
INCHIAUX=N/A
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1888.20203	20.0
1888.78955	20.0
1905.71057	20.0
1910.1134	20.0
1911.89502	20.0
1942.4856	20.0
1952.17993	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HX6
PEPMASS=445.365112
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 10.0546; sirius atomic difference: 3C, 6H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HX6
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HX6
SCANS=1973
ADDUCT=[M+H]+
EXACTMASS=444.357812304688
FORMULA=N/A
SPLASH=splash10-0002-2952800000-762867efea74a3ec9808
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
50.60551	254.7
53.85602	278.8
53.98597	276.8
55.291	269.9
55.59112	260.6
57.06959	508.6
57.33405	238.6
61.31984	267.4
62.54466	239.4
69.06952	1488.0
71.08521	665.9
73.02798	466.9
81.06955	1886.6
83.0487	340.4
83.08501	2501.1
85.06438	6398.9
85.10075	348.3
87.04336	479.9
89.05924	3519.4
91.36122	284.0
93.06927	1179.4
95.08501	3568.3
97.06415	534.6
97.10059	1289.4
99.04295	498.7
99.0798	2202.0
99.80983	300.9
105.06901	855.5
107.08523	1823.1
108.54279	303.7
109.10077	5504.5
111.11667	1384.2
113.09557	2821.6
115.96133	258.9
117.09107	357.1
119.08491	1966.3
119.3543	270.2
121.10075	2505.2
123.07974	703.5
123.11635	2801.8
125.09615	1117.7
125.13181	628.4
127.11133	2827.0
129.18707	290.8
130.086	292.7
131.08514	1354.3
133.08562	3698.7
133.10052	3008.6
135.08052	275.9
135.11661	2853.3
137.09607	1205.4
137.13223	3174.0
139.00842	271.3
139.07487	327.1
139.1109	1151.6
139.14748	581.6
141.09027	572.9
143.0849	793.1
143.10585	410.8
145.10068	2353.6
147.11652	3347.7
149.09503	655.4
149.13222	2125.6
150.61343	276.2
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153.09038	536.1
153.12685	1745.6
155.10622	957.1
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157.10156	1176.2
158.90628	257.2
159.08002	285.4
159.11618	2648.1
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161.09511	685.0
161.13225	2211.3
163.07452	338.8
163.11168	1337.0
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165.12685	621.5
165.16335	516.3
167.10519	450.9
169.09952	623.3
171.11617	1852.7
173.13193	3449.2
175.07574	318.4
175.11102	918.5
175.14774	2430.1
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177.12605	1375.3
177.16315	1440.6
179.10609	6726.3
179.14128	525.2
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181.1217	666.8
183.11549	697.0
183.13696	1793.3
185.13156	1831.5
187.10951	348.2
187.14694	2316.1
189.12631	903.7
189.16336	1647.6
191.14221	1670.7
191.17935	575.4
193.12148	979.8
195.1369	1038.2
197.1313	1075.8
199.11026	336.4
199.14789	2056.4
201.12613	989.8
201.16292	1496.9
203.14218	825.4
203.17949	1152.9
205.12144	340.8
205.15788	949.8
205.19231	480.1
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208.43826	327.0
209.15279	4245.4
211.14787	1469.1
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215.14183	593.2
215.17943	1823.7
217.15805	912.2
217.1938	574.3
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221.15335	447.4
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227.1422	546.4
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229.15758	692.2
229.19388	735.2
231.173	966.6
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237.14693	884.1
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239.17812	737.5
241.15819	408.8
241.19333	895.3
241.35965	309.7
243.17415	861.0
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245.18832	733.4
247.09291	2858.5
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249.22023	3263.5
251.17944	1167.5
251.23431	315.5
253.19447	3454.5
255.20975	1014.0
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259.2395	306.0
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261.2225	556.1
263.23633	1067.1
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269.2243	643.3
271.20517	2701.5
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277.25104	507.6
279.20914	974.1
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285.22046	557.9
285.25632	692.8
287.19879	740.3
289.21582	1231.2
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291.26797	756.8
293.22623	512.5
295.20392	365.9
295.24152	656.4
297.21924	742.2
298.56293	319.1
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301.25137	761.7
301.28641	579.1
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311.23633	735.6
311.27173	833.1
313.25211	578.5
315.22946	645.1
315.26758	956.3
317.24509	422.7
317.28162	695.1
319.25858	496.6
325.25076	720.9
327.26584	551.2
329.28244	6333.0
331.22476	371.2
331.25912	312.2
333.27844	533.8
339.2283	435.2
343.29831	871.0
345.2749	449.7
345.31467	564.2
347.29291	2238.5
351.30099	437.6
355.26151	327.5
357.31143	436.8
369.3121	1036.1
371.84943	310.6
375.32159	444.5
383.32632	470.0
391.33194	954.4
399.32288	484.5
399.36108	515.1
408.01202	330.6
409.30328	506.5
409.34531	6250.2
413.25937	602.8
415.35059	417.7
417.36871	621.3
427.35657	14965.8
444.33975	5320.5
445.1131	1482.0
445.24249	4597.7
445.28467	2800.3
445.36734	62200.7
446.10559	1019.7
447.02002	725.7
447.10434	584.4
458.07883	510.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HX7
PEPMASS=445.368113
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 10.0576; sirius atomic difference: 3C, 6H, -2O; buddy atomic difference: 3C, 6H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HX7
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HX7
SCANS=1974
ADDUCT=[M+H]+
EXACTMASS=444.360813290304
FORMULA=N/A
SPLASH=splash10-05v1-6920000000-a746400c0ca636e15bdc
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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55.05498	22292.8
57.06781	2029.1
57.0706	56526.8
65.73425	2899.0
67.05495	20586.3
69.07052	66733.2
71.08616	65110.4
72.08931	2131.1
79.0546	11381.7
81.0704	84848.0
82.07372	2238.1
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85.0652	9456.0
85.10166	41154.6
86.10512	1743.2
91.05466	8633.2
93.07035	42382.1
95.04961	2785.3
95.08598	88991.1
96.08918	8067.6
97.0652	3433.8
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105.07027	19478.4
107.08584	36204.5
109.06494	6347.8
109.10146	44571.3
110.10474	3279.0
111.08047	12073.0
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117.06971	1805.5
119.08577	23010.4
121.06506	14892.3
121.10141	38281.1
122.1048	3444.0
123.0806	3565.2
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125.09554	1751.3
125.13258	5619.5
129.06987	1843.7
131.0858	25126.0
133.1013	38839.7
134.10492	3278.9
135.08096	5782.2
135.11679	40370.3
136.12042	2052.3
137.05942	2429.3
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137.13284	12878.2
139.07565	12066.2
139.14821	1551.3
143.08588	9396.8
145.10114	36531.7
146.10463	1455.2
147.0807	6666.2
147.11687	28475.5
148.11876	2056.2
149.09616	7050.8
149.13261	28447.7
151.07529	3602.5
151.11186	10143.0
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153.09085	9010.3
155.08514	3092.8
156.0923	1406.1
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159.11696	32933.2
160.12009	2155.6
161.09613	6458.1
161.13231	23031.5
162.13606	1665.6
163.11145	11402.4
163.14806	21815.1
164.1524	2530.1
165.09084	5317.2
165.16354	1711.4
169.10039	6225.2
171.11655	12495.9
173.09636	16315.2
173.13187	17227.6
175.11235	10692.4
175.14803	14681.0
177.12793	3355.5
177.16405	14091.7
179.07098	2985.6
179.1067	3422.3
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183.11661	6143.9
185.13332	12919.1
187.11156	3575.6
187.14851	12606.8
189.12778	6428.4
189.16382	9363.9
191.10629	17579.2
191.17923	8525.8
193.12289	10491.6
197.13255	3530.3
199.14803	14061.9
201.12801	2137.6
201.1638	9053.4
203.14337	3423.2
203.17969	9292.7
205.123	3110.4
205.15981	1811.7
205.19536	6106.6
207.13855	2039.1
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213.12688	2456.7
213.16414	11307.5
215.14273	2841.4
215.18022	2863.5
217.15837	5919.5
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229.15875	1790.4
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231.13875	3173.4
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233.1532	2024.7
233.22757	2739.1
241.19466	9283.0
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245.15343	7076.4
245.19009	2837.2
247.24319	2403.7
251.17929	5801.1
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268.18063	1586.5
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273.25839	5910.5
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276.27808	2393.4
287.20047	2382.3
287.27283	2675.7
297.2561	2135.6
299.27213	2836.0
301.28906	2106.5
312.00116	1715.6
329.28433	2144.5
333.27747	1814.6
347.2937	2252.2
349.79709	1588.6
361.31058	1804.3
365.3201	3295.3
367.33597	11079.1
381.35193	10120.2
381.39917	1823.2
385.34555	20580.1
386.35309	3604.1
391.33646	2785.4
396.17169	1509.6
399.36514	2209.4
409.34427	10678.3
410.35098	1827.7
417.21017	2784.2
423.6127	1587.7
427.35712	11239.2
444.33722	16669.8
445.19434	13900.5
445.34042	2350.3
446.20493	9350.5
446.37122	1985.9
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HX8
PEPMASS=445.36506
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 10.0546; sirius atomic difference: 3C, 6H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HX8
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HX8
SCANS=1975
ADDUCT=[M+H]+
EXACTMASS=444.3577602
FORMULA=N/A
SPLASH=splash10-002b-0466900000-9811633381b79e874f38
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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1995.84607	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HX9
PEPMASS=445.365148
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 10.0546; sirius atomic difference: 3C, 6H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HX9
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HX9
SCANS=1976
ADDUCT=[M+H]+
EXACTMASS=444.35784837
FORMULA=N/A
SPLASH=splash10-002e-0465900000-329ab05379442589e41c
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
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PEPMASS=445.365256
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 10.0548; sirius atomic difference: 3C, 6H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HXA
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HXA
SCANS=1977
ADDUCT=[M+H]+
EXACTMASS=444.35795601
FORMULA=N/A
SPLASH=splash10-002b-0674900000-727916aa9745d037da2c
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HXB
PEPMASS=445.365218
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 10.0547; sirius atomic difference: 3C, 6H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HXB
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HXB
SCANS=1978
ADDUCT=[M+H]+
EXACTMASS=444.35791759
FORMULA=N/A
SPLASH=splash10-002e-0676900000-27cb2d0f05c43195a37e
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=32.0
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SEQ=*..*
IONMODE=Positive
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DATACOLLECTOR=helenamrusso
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INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
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USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HXC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HXD
PEPMASS=445.365239
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
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SMILES=N/A
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INCHIAUX=N/A
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END IONS

BEGIN IONS
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=32.0
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FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 10.0549; sirius atomic difference: 3C, 6H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HXE
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HXE
SCANS=1981
ADDUCT=[M+H]+
EXACTMASS=444.35806596
FORMULA=N/A
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MS2_EXPLAINED_INTENSITY=N/A
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1991.39429	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HXF
PEPMASS=445.365367
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 10.0549; sirius atomic difference: 3C, 6H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HXF
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HXF
SCANS=1982
ADDUCT=[M+H]+
EXACTMASS=444.35806675
FORMULA=N/A
SPLASH=splash10-0frj-1943500000-4a4d426eeaee4b3a86ca
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HXG
PEPMASS=445.365463
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 10.055; sirius atomic difference: 3C, 6H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HXG
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HXG
SCANS=1983
ADDUCT=[M+H]+
EXACTMASS=444.35816281
FORMULA=N/A
SPLASH=splash10-004m-0455900000-b100acc736ca56a8d2cd
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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TITLE=GNPS2LIB00000009HXJ
PEPMASS=445.366821
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 10.0563; sirius atomic difference: 3C, 6H, -2O; buddy atomic difference: 3C, 6H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HXJ
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HXJ
SCANS=1986
ADDUCT=[M+H]+
EXACTMASS=444.359521289063
FORMULA=N/A
SPLASH=splash10-052k-1932200000-d5ed1bcea9f55b2b7639
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=Bruker Daltonics maXis series
IONIZATION=ESI
CHROMATOGRAPHY=LC
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466.16904	40.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HXK
PEPMASS=445.36554
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 10.055; sirius atomic difference: 3C, 6H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HXK
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HXK
SCANS=1987
ADDUCT=[M+H]+
EXACTMASS=444.35823955
FORMULA=N/A
SPLASH=splash10-002b-1654900000-83e60094f58c17740daf
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
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SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 10.055; sirius atomic difference: 3C, 6H, -2O; buddy atomic difference: 3C, 6H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
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INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
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USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HXL
SCANS=1988
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MS2_EXPLAINED_INTENSITY=N/A
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IONIZATION=ESI
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HXM
PEPMASS=445.365616
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 10.0551; sirius atomic difference: 3C, 6H, -2O; buddy atomic difference: 3C, 6H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HXM
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HXM
SCANS=1989
ADDUCT=[M+H]+
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311.14951	148.3
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317.25061	59.6
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341.01175	72.3
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347.28961	89.9
353.28342	10.1
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363.26846	60.1
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427.35831	592.6
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443.97433	102.0
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445.36389	3984.5
445.46945	26.0
445.63101	10.0
445.87003	31.7
446.02753	18.2
446.06424	20.4
446.16714	21.7
446.20013	22.1
446.27792	28.1
446.36273	243.1
507.35965	51.5
534.34161	25.8
600.15509	30.0
684.53296	18.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HXN
PEPMASS=445.370148
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 10.0596; sirius atomic difference: 3C, 6H, -2O; buddy atomic difference: 3C, 6H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HXN
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HXN
SCANS=1990
ADDUCT=[M+H]+
EXACTMASS=444.362847705078
FORMULA=N/A
SPLASH=splash10-052k-1933300000-d60b38d2940289dd3cbb
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=Bruker Daltonics maXis series
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HXO
PEPMASS=445.365795
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 10.0553; sirius atomic difference: -2C, 6H, 2N; buddy atomic difference: 3C, 6H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HXO
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HXO
SCANS=1991
ADDUCT=[M+H]+
EXACTMASS=444.35849475
FORMULA=N/A
SPLASH=splash10-0002-0675900000-48b5e96ef7d328fd3148
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HXP
PEPMASS=445.367179
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 10.0567; sirius atomic difference: 3C, 6H, -2O; buddy atomic difference: 3C, 6H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HXP
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HXP
SCANS=1992
ADDUCT=[M+H]+
EXACTMASS=444.3598787
FORMULA=N/A
SPLASH=splash10-00kr-0931100000-3aa84d5594643b8501dc
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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460.18515	64.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HXQ
PEPMASS=445.365758
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 10.0553; sirius atomic difference: -2C, 6H, 2N; buddy atomic difference: 3C, 6H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
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USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HXQ
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ADDUCT=[M+H]+
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INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HXR
PEPMASS=445.365812
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 10.0553; sirius atomic difference: -2C, 6H, 2N; buddy atomic difference: 3C, 6H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HXR
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HXR
SCANS=1994
ADDUCT=[M+H]+
EXACTMASS=444.35851158
FORMULA=N/A
SPLASH=splash10-0007-0553900000-e1d116d32e848fe437e5
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HXS
PEPMASS=445.365971
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 10.0555; sirius atomic difference: -2C, 6H, 2N; buddy atomic difference: 3C, 6H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HXS
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HXS
SCANS=1995
ADDUCT=[M+H]+
EXACTMASS=444.35867121
FORMULA=N/A
SPLASH=splash10-002e-0674900000-699b900460ebe24985d7
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 10.0554; sirius atomic difference: -2C, 6H, 2N; buddy atomic difference: 3C, 6H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HXT
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HXT
SCANS=1996
ADDUCT=[M+H]+
EXACTMASS=444.35861649
FORMULA=N/A
SPLASH=splash10-0002-0564900000-d9a15816b4de271fe87e
MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HXU
PEPMASS=445.366058
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 10.0556; sirius atomic difference: 3C, 6H, -2O; buddy atomic difference: 3C, 6H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HXU
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HXU
SCANS=1997
ADDUCT=[M+H]+
EXACTMASS=444.358758349609
FORMULA=N/A
SPLASH=splash10-052k-1932300000-9f60f52f0e784b2629c4
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INSTRUMENT_MODEL=Bruker Daltonics maXis series
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HXV
PEPMASS=445.366032
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 10.0555; sirius atomic difference: -2C, 6H, 2N; buddy atomic difference: 3C, 6H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HXV
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HXV
SCANS=1998
ADDUCT=[M+H]+
EXACTMASS=444.35873203
FORMULA=N/A
SPLASH=splash10-0002-0443900000-d5a44572ba5e933cbc6d
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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1995.05054	20.0
1996.97803	20.0
2004.98218	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HXW
PEPMASS=445.366014
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 10.0555; buddy atomic difference: 3C, 6H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HXW
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HXW
SCANS=1999
ADDUCT=[M+H]+
EXACTMASS=444.35871413
FORMULA=N/A
SPLASH=splash10-0002-0585900000-6dbe531cb37290bb85f8
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HXX
PEPMASS=445.366051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 10.0556; buddy atomic difference: 3C, 6H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HXX
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HXX
SCANS=2000
ADDUCT=[M+H]+
EXACTMASS=444.35875119
FORMULA=N/A
SPLASH=splash10-0002-0664900000-e08426791cd2a40be9d0
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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1960.80786	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HXY
PEPMASS=445.367338
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 10.0568; sirius atomic difference: 3C, 6H, -2O; buddy atomic difference: 3C, 6H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HXY
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HXY
SCANS=2001
ADDUCT=[M+H]+
EXACTMASS=444.360038327068
FORMULA=N/A
SPLASH=splash10-00kr-5965500000-6e58a14136030181e5ef
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HXZ
PEPMASS=445.366153
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 10.0557; sirius atomic difference: -2C, 6H, 2N; buddy atomic difference: 3C, 6H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HXZ
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HXZ
SCANS=2002
ADDUCT=[M+H]+
EXACTMASS=444.35885343
FORMULA=N/A
SPLASH=splash10-0002-0673900000-1e1670a46abd405dd058
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HY0
PEPMASS=445.366175
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 10.0557; buddy atomic difference: 3C, 6H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HY0
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HY0
SCANS=2003
ADDUCT=[M+H]+
EXACTMASS=444.35887471
FORMULA=N/A
SPLASH=splash10-0002-0653900000-e91d19084438301ce764
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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1976.11646	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HY1
PEPMASS=445.366198
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 10.0557; sirius atomic difference: -2C, 2H, 1B, 5N, -3O; buddy atomic difference: 3C, 6H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HY1
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HY1
SCANS=2004
ADDUCT=[M+H]+
EXACTMASS=444.35889826
FORMULA=N/A
SPLASH=splash10-0532-0895500000-1c9dc075468bc35771b7
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
64.92751	152.0
107.04868	312.0
123.24559	160.0
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134.99724	200.0
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147.08136	160.0
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150.09563	172.0
168.03648	96.0
175.1105	144.0
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191.11142	120.0
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256.81677	260.0
259.1987	128.0
263.96002	120.0
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283.0773	204.0
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347.29651	168.0
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427.35794	180.0
443.24417	164.0
443.32541	184.0
444.30362	116.0
445.22992	196.0
445.37271	160.0
446.33807	160.0
447.28909	376.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HY2
PEPMASS=445.36612
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 10.0556; sirius atomic difference: 3C, 6H, -2O; buddy atomic difference: 3C, 6H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HY2
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HY2
SCANS=2005
ADDUCT=[M+H]+
EXACTMASS=444.35881982
FORMULA=N/A
SPLASH=splash10-002b-0553900000-3f1d2e76ec6fc58eb98e
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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1994.88086	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HY3
PEPMASS=445.366201
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 10.0557; sirius atomic difference: 3C, 6H, -2O; buddy atomic difference: 3C, 6H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HY3
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HY3
SCANS=2006
ADDUCT=[M+H]+
EXACTMASS=444.35890111
FORMULA=N/A
SPLASH=splash10-004i-0784900000-f8666b6c7f6a15af5821
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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693.47168	156.0
865.64783	60.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HY4
PEPMASS=445.366213
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 10.0557; sirius atomic difference: -2C, 6H, 2N; buddy atomic difference: 3C, 6H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HY4
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HY4
SCANS=2007
ADDUCT=[M+H]+
EXACTMASS=444.35891337
FORMULA=N/A
SPLASH=splash10-0005-0554900000-37c7786e7682e3645ed0
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HY5
PEPMASS=445.366277
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 10.0558; sirius atomic difference: -2C, 6H, 2N; buddy atomic difference: 3C, 6H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HY5
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HY5
SCANS=2008
ADDUCT=[M+H]+
EXACTMASS=444.35897657
FORMULA=N/A
SPLASH=splash10-0002-0442900000-104457a84785ba47761b
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HY6
PEPMASS=445.36795
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 10.0575; sirius atomic difference: 3C, 6H, -2O; buddy atomic difference: 3C, 6H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HY6
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HY6
SCANS=2009
ADDUCT=[M+H]+
EXACTMASS=444.360650439453
FORMULA=N/A
SPLASH=splash10-000b-0921200000-c2ecde844134ee4cfae6
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=Bruker Daltonics maXis series
IONIZATION=ESI
CHROMATOGRAPHY=LC
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447.28094	62.0
448.28772	58.0
448.66415	52.0
449.30447	54.0
449.38965	50.0
533.22247	74.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HY7
PEPMASS=445.366331
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 10.0558; sirius atomic difference: -2C, 6H, 2N; buddy atomic difference: 3C, 6H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HY7
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HY7
SCANS=2010
ADDUCT=[M+H]+
EXACTMASS=444.35903097
FORMULA=N/A
SPLASH=splash10-0002-0674900000-13ad2836d6272123bab6
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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1993.36243	92.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HY8
PEPMASS=445.366551
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 10.0561; sirius atomic difference: 3C, 6H, -2O; buddy atomic difference: 3C, 6H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HY8
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HY8
SCANS=2011
ADDUCT=[M+H]+
EXACTMASS=444.35925141
FORMULA=N/A
SPLASH=splash10-004j-1775900000-2a629e7eccb10880cd6c
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HY9
PEPMASS=445.366544
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 10.056; sirius atomic difference: 3C, 6H, -2O; buddy atomic difference: 3C, 6H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HY9
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HY9
SCANS=2012
ADDUCT=[M+H]+
EXACTMASS=444.35924429
FORMULA=N/A
SPLASH=splash10-00n1-0932300000-38b1736380bc651cd860
MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HYA
PEPMASS=445.366552
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 10.0561; sirius atomic difference: 3C, 6H, -2O; buddy atomic difference: 3C, 6H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HYA
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HYA
SCANS=2013
ADDUCT=[M+H]+
EXACTMASS=444.35925215
FORMULA=N/A
SPLASH=splash10-004m-0654900000-a3a2f786c4d9f6a68a1e
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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1748.93018	20.0
1897.35474	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HYB
PEPMASS=445.366638
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 10.0561; sirius atomic difference: -3C, 6H, 4N, -1O; buddy atomic difference: 3C, 6H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HYB
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HYB
SCANS=2014
ADDUCT=[M+H]+
EXACTMASS=444.359338183594
FORMULA=N/A
SPLASH=splash10-0550-0596700000-6945c140cb716d477b8c
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap Velos
IONIZATION=ESI
CHROMATOGRAPHY=LC
81.1245	49.0
83.09281	69.0
85.33157	37.0
91.24593	7.6
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115.10818	8.7
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123.09785	561.6
124.46888	58.7
125.19498	703.8
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131.20593	19.9
133.25841	92.1
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148.18527	11.0
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150.06598	43.6
151.20514	437.9
152.00244	19.4
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155.15466	55.8
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162.02951	35.1
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165.18854	1583.9
167.1868	344.4
169.20709	74.3
171.20581	146.0
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175.1086	361.7
176.11438	23.3
177.15479	1819.1
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183.17108	33.2
184.29535	9.2
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187.24039	389.2
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191.2233	577.5
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197.22542	100.2
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199.20105	156.7
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202.21915	22.5
203.12918	974.3
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206.16534	7.9
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216.01007	6.4
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219.19199	2801.9
221.14069	3603.5
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226.15671	28.2
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231.17584	1435.7
233.21826	1489.1
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240.12677	14.4
241.26892	293.2
243.16714	386.3
245.19812	517.8
247.19498	368.4
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249.30447	667.3
251.2894	185.5
252.08603	25.6
253.33389	37.2
255.24121	585.8
256.33243	6.2
257.30896	96.4
258.16522	11.8
259.20578	749.1
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265.18396	46.4
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267.27148	26.8
269.22867	501.3
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271.27289	107.8
272.14294	33.1
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298.21445	12.4
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309.32748	10.2
311.37466	628.3
312.39551	188.4
313.34256	358.1
314.33392	22.6
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316.25302	27.5
317.40369	84.7
318.19244	70.1
319.28183	1589.0
320.02872	22.1
321.31757	67.9
322.09744	15.6
324.73026	109.5
325.41449	385.7
326.34818	85.8
327.37518	222.0
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331.3385	102.2
333.311	1457.4
334.25668	15.2
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340.31863	8.5
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343.30188	184.8
344.13409	8.2
345.35159	53.5
347.29221	1090.9
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351.61154	7.4
353.29443	265.6
354.34851	65.2
355.45264	69.7
357.28394	387.4
358.19534	45.0
359.34079	33.1
361.27829	1176.8
362.26083	8.5
363.25812	42.2
366.26709	23.8
367.42484	104.6
368.41119	77.3
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370.22025	5.8
371.44476	592.9
372.90134	79.5
373.51773	16.2
374.75455	61.8
375.40906	1250.5
376.16571	6.8
377.51828	22.1
379.12302	45.6
381.47177	312.9
382.55859	24.3
383.49048	129.7
384.81339	108.2
385.42966	481.3
386.37051	20.7
387.32413	213.0
389.36304	1734.9
391.46948	171.3
394.30847	18.9
397.34949	12.8
398.24637	38.2
399.46457	1100.3
400.34619	70.1
401.49582	408.5
403.42001	545.6
404.35391	14.1
405.02621	10.5
407.29468	19.4
409.39984	6232.5
410.31348	90.8
411.19711	19.2
412.71042	24.0
413.42227	38.7
415.32483	69.3
417.4397	1115.7
418.45422	44.3
424.70251	15.7
427.40317	19331.7
428.3985	1158.1
429.22745	883.5
433.845	34.6
436.91016	238.1
444.44794	1300.3
445.38309	6238.8
446.3212	141.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HYC
PEPMASS=445.366631
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 10.0561; sirius atomic difference: -2C, 6H, 2N; buddy atomic difference: 3C, 6H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HYC
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HYC
SCANS=2015
ADDUCT=[M+H]+
EXACTMASS=444.35933083
FORMULA=N/A
SPLASH=splash10-0002-0675900000-59e302b1593d6b1f1332
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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85.10153	276.0
87.0399	164.0
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90.22331	20.0
93.07033	212.0
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97.06501	356.0
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106.65897	20.0
107.08926	420.0
108.08652	172.0
109.09737	580.0
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111.08109	212.0
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113.0995	364.0
117.49664	20.0
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120.07712	248.0
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123.11539	276.0
124.02364	192.0
124.11	240.0
125.06026	416.0
125.09528	144.0
126.06659	160.0
127.11113	244.0
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HYD
PEPMASS=445.366648
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 10.0561; sirius atomic difference: -2C, 6H, 2N; buddy atomic difference: 3C, 6H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HYD
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HYD
SCANS=2016
ADDUCT=[M+H]+
EXACTMASS=444.35934819
FORMULA=N/A
SPLASH=splash10-0002-0665900000-61d6e651e1bdf94a0539
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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352.31519	276.0
353.26361	168.0
353.84674	20.0
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355.26544	148.0
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355.32916	124.0
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356.56311	32.0
357.27515	204.0
357.32932	240.0
358.2807	64.0
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367.18188	160.0
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399.20212	176.0
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399.33319	340.0
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415.35751	168.0
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446.36935	1524.0
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446.56461	92.0
446.66544	100.0
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447.04364	92.0
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447.34418	660.0
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448.50336	32.0
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449.28677	132.0
449.92328	152.0
451.82706	116.0
453.35806	104.0
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454.87045	152.0
474.69995	20.0
529.25507	124.0
536.13287	136.0
551.21118	168.0
553.32281	44.0
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556.47913	20.0
563.33289	128.0
564.83429	20.0
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589.43323	60.0
596.44269	128.0
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627.3421	148.0
691.80078	20.0
714.1698	20.0
732.37396	116.0
733.33191	20.0
750.61658	20.0
773.68292	20.0
775.77448	20.0
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830.53967	20.0
868.87042	20.0
878.11841	20.0
954.84076	20.0
962.54108	20.0
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1030.53406	136.0
1087.49182	168.0
1135.6947	20.0
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1234.78906	20.0
1272.94165	20.0
1290.46399	20.0
1325.3468	20.0
1415.41162	20.0
1453.92615	20.0
1461.25024	20.0
1511.10962	20.0
1711.8551	20.0
1794.56445	20.0
1818.96826	20.0
1855.28369	20.0
1878.40637	20.0
1913.8374	20.0
1919.4248	20.0
1929.29675	20.0
1989.7074	20.0
1994.74744	20.0
1999.11816	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HYE
PEPMASS=445.366608
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 10.0561; sirius atomic difference: 3C, 6H, -2O; buddy atomic difference: 3C, 6H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HYE
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HYE
SCANS=2017
ADDUCT=[M+H]+
EXACTMASS=444.359307666016
FORMULA=N/A
SPLASH=splash10-0k9i-6963300000-4cbf35623e320152a20b
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
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43.01819	477.9
43.05505	697.7
43.12571	9.8
55.05505	234.6
57.07058	5012.6
58.07442	89.0
69.06996	1354.1
69.10314	14.1
69.29132	23.5
69.83516	33.4
70.7081	20.0
71.04683	35.1
71.08524	2800.6
71.1163	55.8
71.13247	32.3
71.20316	16.3
71.27654	35.0
71.455	27.4
71.4822	8.0
74.41059	7.1
76.9962	151.8
77.03111	8.0
80.74355	61.4
81.06985	379.6
81.15535	13.3
81.38865	28.3
81.51049	36.1
83.01294	152.4
83.08612	1565.0
83.23099	37.6
83.25637	21.2
84.94019	11.1
85.0633	196.1
85.10175	2524.0
85.41294	114.0
85.66968	74.7
87.08021	255.0
87.11122	16.1
90.97712	199.0
91.5379	39.9
93.47092	19.3
95.08536	799.0
95.23095	20.9
96.9988	103.8
97.1011	1917.5
99.04409	474.5
99.07951	100.4
99.11712	97.9
99.14227	14.1
104.72439	68.1
105.07063	191.5
107.08261	14.2
107.20146	19.2
107.41956	47.7
109.06409	312.1
109.10132	781.4
109.55375	30.5
111.08043	275.2
111.11611	1250.0
111.15781	26.3
112.11884	22.0
113.09524	43.1
113.13302	26.9
113.51128	33.5
114.13847	30.2
115.26906	14.0
119.08263	51.4
121.09823	85.0
123.08042	352.0
123.11653	617.5
123.20822	18.0
123.31016	27.6
124.1181	82.0
125.05773	172.2
125.13242	350.3
126.13316	156.7
127.03986	207.4
127.08254	14.2
129.12558	34.1
131.08649	517.9
131.13284	5.0
131.14877	6.1
133.10263	124.0
134.94577	16.5
135.07956	529.2
135.11716	77.0
137.06007	3655.5
137.13165	287.5
137.18646	35.2
137.52344	44.0
138.06294	53.5
138.09459	38.1
139.07545	1036.1
139.14577	200.1
139.18135	10.0
139.78963	30.7
139.98251	16.1
141.12788	132.7
141.16164	47.0
144.0645	116.0
147.11494	106.1
147.26691	17.0
149.09569	484.3
149.14217	13.5
149.53758	6.0
150.10007	65.8
151.0741	1566.6
151.10829	112.9
151.14641	205.1
151.20494	23.0
151.21432	6.0
153.09282	183.2
153.13995	9.0
157.09976	281.2
157.14621	6.2
158.10732	125.7
159.07936	225.0
160.08359	47.8
161.09286	147.9
161.13126	222.0
162.09529	85.4
163.00327	93.0
163.07639	629.3
163.11111	496.1
163.29089	25.9
164.08177	75.9
164.11612	147.8
164.15814	11.1
165.08923	509.3
165.12416	122.9
165.16267	101.0
167.06757	85.1
169.19455	205.4
171.11063	83.2
173.09494	141.0
173.12779	172.7
175.10939	984.2
175.14752	210.0
175.41734	26.3
177.0909	1490.0
177.12523	256.7
178.72144	39.2
179.07106	388.5
179.10689	1173.9
179.17859	151.8
179.66142	33.8
180.07379	202.6
180.1046	34.3
181.08614	221.7
181.13487	6.2
181.15799	80.7
185.12988	213.8
185.18036	6.1
186.1095	12.7
186.87512	167.9
187.14595	151.1
188.15054	81.2
189.084	60.4
189.12593	954.6
189.17758	19.8
189.28226	33.4
190.13054	132.4
191.10487	151.2
191.14311	135.9
191.3302	7.2
191.966	39.1
192.10585	59.0
192.14584	96.2
193.08563	180.2
193.12337	1168.3
194.12578	37.0
194.54292	20.9
195.09724	239.5
199.11485	396.0
199.1828	5.0
201.1248	277.2
201.15982	149.3
203.10423	100.0
203.1429	555.9
203.17723	95.4
203.38136	16.0
204.18234	163.9
205.12212	314.9
205.15649	128.2
205.1906	29.1
205.53493	21.1
207.1035	206.1
207.13707	946.4
207.20862	80.9
207.35321	6.0
208.14062	79.3
209.65808	26.1
213.12296	201.5
213.17964	7.4
215.16937	62.5
217.1189	296.0
217.15784	737.0
217.19453	146.1
217.68938	10.2
219.13924	468.0
219.21083	54.0
221.11176	454.2
221.15305	1097.6
221.22342	34.0
221.3848	75.5
221.58459	17.7
222.68352	43.3
222.90015	54.4
223.13448	151.5
223.16843	23.3
223.23987	116.1
225.10098	52.7
227.14299	108.1
228.14546	67.1
229.1868	30.9
230.69505	46.4
230.87994	18.5
231.13599	367.2
231.17346	641.2
232.17732	85.0
233.15399	153.1
233.181	44.2
235.12822	203.6
235.16647	875.4
235.24075	53.0
235.39323	24.1
235.9431	22.0
237.21533	55.0
243.9476	30.0
244.03343	59.8
245.14534	114.1
245.18895	814.2
247.16687	72.0
249.1472	191.4
249.18341	893.4
249.21474	226.4
253.18918	80.8
255.84248	8.3
257.19159	48.6
259.16489	126.5
259.20486	557.8
259.25854	17.0
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260.16907	235.8
261.1824	262.4
262.93469	153.0
263.16586	150.1
263.20065	777.4
263.54938	31.9
264.16614	185.6
265.2182	18.5
265.24487	34.5
265.2916	87.6
269.19568	20.3
273.17767	23.0
273.22037	510.3
273.28149	12.4
273.65881	37.2
274.22107	54.0
274.39578	49.0
275.19205	99.7
277.17722	146.0
277.21445	1165.5
277.60785	30.6
277.79959	126.5
282.80392	88.3
283.20602	130.3
287.20029	123.3
287.23044	126.0
287.26459	11.0
288.19907	109.6
288.25339	11.1
289.20575	94.2
289.28836	14.9
291.19858	165.2
291.23108	614.5
291.46237	17.0
292.10486	11.4
297.21887	201.9
297.30365	6.1
298.22281	123.2
301.2171	146.0
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301.84799	16.2
303.30069	94.0
305.21097	183.2
305.24628	391.2
305.7594	9.8
305.93396	44.3
311.26843	113.0
315.22321	162.7
315.26743	248.0
315.72522	13.6
316.22568	27.7
317.32022	62.9
319.26572	91.4
319.33246	82.3
320.29541	63.0
325.28183	100.3
327.29764	79.1
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329.28137	395.3
331.25421	16.3
331.28763	75.3
331.89029	11.9
333.2345	78.1
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333.33221	7.8
340.80811	48.3
341.01682	111.6
341.27216	19.1
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343.26126	44.7
343.93057	15.0
345.31201	219.7
347.08405	37.6
347.29428	315.4
347.3269	110.3
348.22995	66.8
348.29929	16.2
353.81775	80.2
357.26562	83.0
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358.26651	11.8
359.32504	13.7
365.87509	15.6
367.32703	351.1
367.39334	6.1
367.43307	5.2
367.80408	132.3
371.30112	48.8
371.37192	167.4
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372.28329	131.8
375.25348	31.2
375.28555	79.3
375.32397	76.0
375.36884	75.6
375.40869	7.0
385.34421	3202.1
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385.93259	28.7
386.00687	14.0
386.34851	177.7
386.38391	80.4
386.90927	22.0
387.32825	438.1
387.41891	14.5
389.30853	153.2
389.33832	121.1
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395.32788	110.0
399.36078	1383.4
400.02905	8.0
400.35608	59.1
400.71088	21.1
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403.35486	3315.6
403.46539	5.0
403.80078	7.2
404.05237	17.1
404.1153	11.0
404.29538	39.9
404.36096	209.1
404.40921	24.1
404.52963	100.7
406.27835	21.0
407.8793	56.5
409.3522	279.0
409.88055	20.0
410.00189	66.0
410.2525	99.5
410.29053	17.1
410.34705	46.4
413.80606	20.1
415.16168	52.0
417.37054	2892.1
417.76254	22.3
417.81259	21.3
418.2392	7.1
418.37985	529.4
418.77985	15.0
419.12793	28.8
427.35773	1037.2
427.58646	13.6
427.81805	87.4
428.35172	233.3
428.6557	12.6
429.2778	26.0
437.47272	25.1
445.05197	169.4
445.16873	67.6
445.26895	56.3
445.29428	78.6
445.36877	643.8
445.9151	45.5
445.98752	19.0
446.02423	34.0
446.10507	20.6
446.36218	160.6
449.12158	17.1
492.3439	41.0
507.0986	41.1
792.68054	15.1
1081.92297	10.0
1101.97595	52.7
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HYF
PEPMASS=445.366669
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 10.0562; sirius atomic difference: 3C, 6H, -2O; buddy atomic difference: 3C, 6H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HYF
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HYF
SCANS=2018
ADDUCT=[M+H]+
EXACTMASS=444.35936896
FORMULA=N/A
SPLASH=splash10-002e-0564900000-7cd25f6ddf31f1e5e380
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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81.0733	212.0
85.77379	20.0
88.52407	20.0
95.0855	476.0
96.10538	184.0
96.27502	88.0
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99.08853	284.0
100.04863	20.0
105.07166	992.0
106.07629	204.0
107.08733	440.0
108.08405	196.0
109.06591	224.0
109.10363	360.0
110.10645	400.0
110.6432	20.0
111.04506	224.0
111.12258	300.0
111.8951	20.0
113.06102	236.0
113.78934	20.0
115.15272	20.0
117.06991	276.0
118.28403	124.0
119.0897	544.0
122.46286	20.0
123.08403	188.0
123.13477	48.0
125.05922	220.0
125.10014	228.0
125.13037	340.0
126.96499	20.0
127.07253	124.0
128.17747	244.0
128.37111	176.0
129.92996	64.0
131.02904	20.0
133.108	180.0
135.08316	256.0
135.11551	236.0
136.11893	224.0
137.09846	224.0
137.12872	144.0
139.03726	236.0
139.28584	20.0
139.48535	20.0
140.01176	20.0
140.28947	20.0
141.04396	20.0
143.07356	144.0
143.10785	264.0
143.88657	20.0
145.10291	148.0
147.11899	64.0
149.08588	20.0
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149.13631	404.0
149.1927	52.0
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155.0847	208.0
157.10147	164.0
158.07475	204.0
158.11224	120.0
159.11945	432.0
159.76636	20.0
160.12068	232.0
161.09499	356.0
161.13118	148.0
163.11104	620.0
163.1436	108.0
164.11501	192.0
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165.03566	208.0
165.16336	260.0
165.26048	20.0
167.08252	52.0
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171.11263	220.0
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174.1031	220.0
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175.14783	152.0
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177.09569	232.0
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179.10136	36.0
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180.11644	208.0
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END IONS

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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
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INCHIAUX=N/A
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445.36752	36642.6
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BEGIN IONS
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FILENAME=C26_library_final.mzXML
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
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USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HYH
SCANS=2020
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EXACTMASS=444.35947811
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HYI
PEPMASS=445.366742
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 10.0562; sirius atomic difference: -2C, 6H, 2N; buddy atomic difference: 3C, 6H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HYI
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HYI
SCANS=2021
ADDUCT=[M+H]+
EXACTMASS=444.35944211
FORMULA=N/A
SPLASH=splash10-0002-0554900000-031b5dd9ee8e9d2f9d0e
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HYJ
PEPMASS=445.366708
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 10.0562; sirius atomic difference: -2C, 6H, 2N; buddy atomic difference: 3C, 6H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HYJ
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HYJ
SCANS=2022
ADDUCT=[M+H]+
EXACTMASS=444.35940837
FORMULA=N/A
SPLASH=splash10-0005-1443911100-048bbcfb05bee046c7c7
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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1966.95239	20.0
2003.61255	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HYK
PEPMASS=445.366756
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 10.0563; sirius atomic difference: 3C, 6H, -2O; buddy atomic difference: 3C, 6H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HYK
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HYK
SCANS=2023
ADDUCT=[M+H]+
EXACTMASS=444.35945638
FORMULA=N/A
SPLASH=splash10-002b-0564900000-21a1a9f25e06c7f80321
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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1884.73608	20.0
1887.12744	20.0
1929.34924	20.0
1972.72681	20.0
1974.65222	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HYL
PEPMASS=445.366812
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 10.0563; sirius atomic difference: 3C, 6H, -2O; buddy atomic difference: 3C, 6H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HYL
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HYL
SCANS=2024
ADDUCT=[M+H]+
EXACTMASS=444.35951204
FORMULA=N/A
SPLASH=splash10-0002-0453900000-c4d5a7c9af9ff797ed59
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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1990.00952	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HYM
PEPMASS=445.366804
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 10.0563; sirius atomic difference: -2C, 6H, 2N; buddy atomic difference: 3C, 6H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HYM
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HYM
SCANS=2025
ADDUCT=[M+H]+
EXACTMASS=444.35950366
FORMULA=N/A
SPLASH=splash10-0002-0574900000-c066269b703eb372c11e
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HYN
PEPMASS=445.36683
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 10.0563; sirius atomic difference: 3C, 6H, -2O; buddy atomic difference: 3C, 6H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HYN
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HYN
SCANS=2026
ADDUCT=[M+H]+
EXACTMASS=444.35953034
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MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HYO
PEPMASS=445.366825
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 10.0563; sirius atomic difference: 3C, 6H, -2O; buddy atomic difference: 3C, 6H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HYO
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HYO
SCANS=2027
ADDUCT=[M+H]+
EXACTMASS=444.35952537
FORMULA=N/A
SPLASH=splash10-002e-0554900000-7ed0ceb8d0adf0575a07
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HYP
PEPMASS=445.366969
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 10.0565; sirius atomic difference: -2C, 6H, 2N; buddy atomic difference: 3C, 6H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HYP
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HYP
SCANS=2028
ADDUCT=[M+H]+
EXACTMASS=444.35966869
FORMULA=N/A
SPLASH=splash10-0002-0654900000-230082ba85031380b661
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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1912.2627	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HYQ
PEPMASS=445.366992
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 10.0565; sirius atomic difference: -2C, 6H, 2N; buddy atomic difference: 3C, 6H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HYQ
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HYQ
SCANS=2029
ADDUCT=[M+H]+
EXACTMASS=444.35969172
FORMULA=N/A
SPLASH=splash10-0002-0454900000-a99efb693459baab9947
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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1941.2793	112.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HYR
PEPMASS=445.36693
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 10.0564; sirius atomic difference: 3C, 6H, -2O; buddy atomic difference: 3C, 6H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HYR
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HYR
SCANS=2030
ADDUCT=[M+H]+
EXACTMASS=444.35963026
FORMULA=N/A
SPLASH=splash10-002b-0885900000-094b5648d699220b1fb3
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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1907.68848	20.0
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1959.448	20.0
1982.04126	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HYS
PEPMASS=445.367004
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 10.0565; sirius atomic difference: 3C, 6H, -2O; buddy atomic difference: 3C, 6H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HYS
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HYS
SCANS=2031
ADDUCT=[M+H]+
EXACTMASS=444.35970439453104
FORMULA=N/A
SPLASH=splash10-004s-9813700000-24982e27b3960da906c9
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
51.15421	1386.2
55.05471	3333.5
57.07033	10159.3
59.11185	1282.8
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69.66995	1523.4
71.08578	9057.2
75.04859	1460.7
76.29949	1595.5
77.59084	1759.6
79.05425	2245.3
81.06992	7902.6
83.08549	8570.3
85.06486	58422.3
85.10125	3518.7
93.06996	5303.4
94.67149	1479.4
95.049	1917.2
95.08023	1752.1
95.08543	11883.8
97.06485	1893.7
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101.05939	3154.3
105.07012	3293.8
107.08542	6610.6
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115.07376	1701.4
119.08561	3141.6
121.06484	2772.4
121.10118	5572.7
123.08072	1823.1
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131.08548	2357.2
133.10097	2918.6
135.08012	4868.9
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137.13211	2102.9
143.08534	1686.7
145.1008	5516.6
147.08093	2180.6
147.1165	3803.8
148.99773	3937.1
149.09604	7115.1
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157.10127	2338.4
159.11719	2770.9
161.09641	3651.3
161.13252	2150.1
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163.11148	5765.4
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165.09059	3947.1
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171.11761	3474.2
173.13243	3585.0
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177.12747	2364.1
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185.13243	4054.4
187.11108	2055.9
187.14787	2862.4
191.10706	2046.4
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191.17816	2085.8
199.14696	2710.4
203.14308	3766.3
205.02376	4955.1
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227.14323	2379.9
269.18967	1937.3
285.26144	2282.3
287.20047	2410.3
303.267	2501.1
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313.28995	1885.2
329.285	3271.4
343.3002	14629.2
345.27765	4934.9
345.31622	6832.1
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361.31079	19852.0
385.34589	6359.1
391.33795	3002.1
409.34558	6480.5
427.3569	71436.0
428.35706	2673.6
445.26947	21908.7
445.36789	34161.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HYT
PEPMASS=445.367055
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 10.0566; sirius atomic difference: 3C, 6H, -2O; buddy atomic difference: 3C, 6H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HYT
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HYT
SCANS=2032
ADDUCT=[M+H]+
EXACTMASS=444.359755153558
FORMULA=N/A
SPLASH=splash10-00ks-3931100000-e3d4172c4ccbf7c12ee0
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
79.05492	9930.9
81.07047	83963.8
83.01323	4389.0
83.04968	11379.4
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85.06528	3709.9
85.10177	116593.0
91.05469	6234.5
93.07041	36578.6
95.086	91630.7
97.06513	5644.9
97.10166	185198.1
97.91668	3062.0
99.04445	16025.4
99.1174	7149.1
105.07011	9079.3
107.08593	44847.0
109.06496	24367.1
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111.04473	3697.0
111.08057	19688.3
111.11716	129994.0
113.13338	3890.5
118.77133	2811.0
119.08573	16160.9
121.06492	9803.9
121.10141	37236.2
123.08084	23181.8
123.11721	37448.9
125.05989	5151.4
125.09621	5499.0
125.13274	48311.5
127.03892	8069.9
130.80038	3309.8
131.08566	40606.6
133.0647	4188.7
133.10141	12625.0
135.08049	28821.2
135.11702	30709.1
137.05978	204295.8
137.09616	15870.1
137.13257	17380.2
139.07542	184436.9
139.1116	4765.5
139.14845	9264.0
143.08536	4312.4
145.10117	8232.6
147.0806	7427.3
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149.05981	41352.6
149.09599	21525.9
149.13246	31494.3
151.07545	98938.3
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151.14819	11115.0
153.09137	5964.3
153.1279	5820.3
153.16403	8603.4
157.10133	10391.7
159.08084	5283.8
159.11691	9983.0
161.0963	29606.8
161.13269	16438.5
163.07518	29976.3
163.11214	17732.1
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165.05481	25018.6
165.09114	72404.3
165.12766	7593.7
165.16391	5713.4
167.07031	197413.7
167.14375	3458.4
169.08563	8603.8
171.11673	15879.3
173.09586	6397.8
173.13258	7275.5
175.07545	5388.1
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175.14789	7811.7
175.84082	3409.4
177.09106	75298.3
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177.16331	10350.3
179.0706	11227.6
179.10669	36158.7
179.17912	5011.2
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185.1326	10185.0
187.11238	7754.6
187.1476	4571.6
189.09111	12272.4
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189.16486	4900.4
191.1067	20126.5
191.14348	7675.6
191.17891	6426.3
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193.12231	67615.0
195.10165	6455.0
199.11209	9295.7
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203.10657	31539.5
203.14307	28177.5
205.12239	21658.2
205.15572	3612.2
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207.10149	7119.0
207.13795	75319.5
213.12692	8472.7
215.17899	3195.0
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219.13783	22624.6
221.1187	16838.2
221.15323	46615.4
227.14168	6990.3
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231.17363	18172.2
233.15427	7868.2
235.13246	14352.1
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241.04251	3795.3
241.15913	4353.0
245.15318	9661.9
245.19031	25866.2
245.81999	3719.5
247.16902	5209.1
249.1487	9810.6
249.18477	48156.2
259.16846	5775.6
259.20508	19257.0
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263.16666	7108.5
263.20032	44004.4
273.18445	8819.3
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277.18085	10317.6
277.21613	51979.2
283.20685	4259.2
287.20102	9651.2
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289.289	28460.0
291.19516	13727.7
291.23166	39916.5
301.21613	10734.1
301.25275	9299.1
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305.2475	34529.4
307.29941	34500.6
315.2327	5157.8
315.26883	6539.5
319.2261	15879.9
319.26318	19298.7
329.24564	5039.5
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333.24158	11809.1
333.2785	16302.6
343.30002	5729.1
347.25766	8628.8
347.29517	17850.1
361.2717	4314.6
361.31049	12320.0
367.33679	4684.7
368.73187	3826.6
371.29239	4062.7
375.28748	5683.0
377.306	5325.2
385.34656	72347.9
389.30539	8403.9
399.36212	69166.1
403.35757	74667.3
409.34741	9724.8
417.37256	168082.5
427.35727	50071.2
445.36774	75244.0
447.34613	11891.3
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HYU
PEPMASS=445.367073
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 10.0566; sirius atomic difference: -2C, 6H, 2N; buddy atomic difference: 3C, 6H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HYU
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HYU
SCANS=2033
ADDUCT=[M+H]+
EXACTMASS=444.35977269
FORMULA=N/A
SPLASH=splash10-002b-0685900000-4f304a240db3a8e62ab6
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
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BEGIN IONS
TITLE=GNPS2LIB00000009HYV
PEPMASS=445.367087
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MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
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SEQ=*..*
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
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USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HYV
SCANS=2034
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HYW
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CHARGE=1
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COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 10.0566; sirius atomic difference: 3C, 6H, -2O; buddy atomic difference: 3C, 6H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HYW
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HYW
SCANS=2035
ADDUCT=[M+H]+
EXACTMASS=444.35975936
FORMULA=N/A
SPLASH=splash10-002e-0564900000-9952a52d9306ba63fcc8
MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
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CHROMATOGRAPHY=LC
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BEGIN IONS
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HYZ
PEPMASS=445.367111
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 10.0566; buddy atomic difference: 3C, 6H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HYZ
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HYZ
SCANS=2038
ADDUCT=[M+H]+
EXACTMASS=444.359811206055
FORMULA=N/A
SPLASH=splash10-052r-6953400000-6cce83ac207e7427c4f4
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
41.03993	194.2
41.06215	7.1
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127.0385	212.3
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131.08336	105.6
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137.13031	260.1
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137.56833	29.2
138.05925	73.2
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147.35628	15.1
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386.15506	17.1
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388.24094	33.1
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399.35803	433.3
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403.35477	858.6
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417.72928	37.1
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424.88959	26.6
427.35385	434.2
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445.24966	42.5
445.31882	82.7
445.36557	280.1
445.40482	248.3
445.4696	6.2
446.2204	76.5
446.33621	85.0
446.37531	80.5
446.39957	91.3
917.07599	12.1
1015.66107	13.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HZ0
PEPMASS=445.36725
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 10.0568; sirius atomic difference: -2C, 6H, 2N; buddy atomic difference: 3C, 6H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HZ0
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HZ0
SCANS=2039
ADDUCT=[M+H]+
EXACTMASS=444.35995028
FORMULA=N/A
SPLASH=splash10-0002-1731900000-377496d74549ef2ea554
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
83.08608	43.0
85.104	53.0
87.07766	18.0
91.05418	29.0
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123.11706	24.0
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154.82185	18.0
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446.14282	23.0
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447.29898	29.0
447.36505	134.0
448.37341	35.0
448.42188	27.0
448.51416	24.0
449.32449	29.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HZ1
PEPMASS=445.367245
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 10.0567; sirius atomic difference: 3C, 6H, -2O; buddy atomic difference: 3C, 6H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HZ1
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HZ1
SCANS=2040
ADDUCT=[M+H]+
EXACTMASS=444.35994524
FORMULA=N/A
SPLASH=splash10-0002-0654900000-949921afc03b2264b2bc
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
81.06634	220.0
81.78208	20.0
92.06039	228.0
93.07219	192.0
94.7192	84.0
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97.06691	372.0
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100.02109	20.0
101.05987	208.0
103.0377	140.0
103.08412	20.0
105.06757	264.0
107.08737	492.0
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110.53066	20.0
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111.22984	20.0
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115.07417	264.0
116.91331	20.0
119.08574	240.0
121.0721	268.0
121.10506	204.0
123.11531	200.0
124.08335	204.0
124.121	128.0
125.07964	204.0
125.13078	236.0
131.08182	236.0
133.06258	184.0
133.10156	184.0
133.73073	20.0
135.0813	136.0
135.11827	412.0
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137.09892	296.0
138.10167	280.0
139.46468	20.0
141.09637	164.0
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143.68919	20.0
144.66548	76.0
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149.13249	360.0
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152.11392	268.0
153.09126	176.0
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HZ2
PEPMASS=445.367218
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 10.0567; sirius atomic difference: 3C, 6H, -2O; buddy atomic difference: 3C, 6H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HZ2
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HZ2
SCANS=2041
ADDUCT=[M+H]+
EXACTMASS=444.35991802
FORMULA=N/A
SPLASH=splash10-002k-1764900000-93394360ff965dea8921
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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421.71124	144.0
422.15021	124.0
422.30951	128.0
422.57507	260.0
422.86118	200.0
423.48685	160.0
425.61676	88.0
425.82184	132.0
426.3963	100.0
426.99402	312.0
427.15607	96.0
427.24234	132.0
427.27109	252.0
427.36069	25940.0
427.59488	228.0
427.76434	112.0
427.80957	68.0
428.00284	68.0
428.07092	156.0
428.16229	284.0
428.26196	136.0
428.36224	7552.0
428.41006	248.0
428.55408	128.0
428.94604	216.0
429.04395	192.0
429.1716	256.0
429.26221	148.0
429.29517	280.0
429.3743	60300.0
429.47418	436.0
429.53973	176.0
429.59705	112.0
429.64532	84.0
429.90494	136.0
430.00183	132.0
430.05334	144.0
430.32587	152.0
430.37909	380.0
430.57294	96.0
430.79572	88.0
430.93188	72.0
430.98138	144.0
431.22903	132.0
431.71628	176.0
431.77811	176.0
431.97241	132.0
432.11288	100.0
432.23688	124.0
432.32367	108.0
432.44958	240.0
432.78671	68.0
433.07626	112.0
433.55627	88.0
433.72598	68.0
434.00757	216.0
434.60413	100.0
434.88181	168.0
435.15546	224.0
435.33795	68.0
435.62003	76.0
436.05994	152.0
436.9321	124.0
437.29785	192.0
440.6882	72.0
441.4021	120.0
441.82446	200.0
442.66428	132.0
442.74792	72.0
442.84833	160.0
442.96545	120.0
443.07425	76.0
443.15375	184.0
443.21652	68.0
443.3714	76.0
443.70212	116.0
443.7482	128.0
443.94073	316.0
443.9953	88.0
444.25504	96.0
444.34674	324.0
444.36255	596.0
444.3869	788.0
444.46048	268.0
444.53998	124.0
444.6322	256.0
444.71603	152.0
444.7915	224.0
444.90469	120.0
444.96103	324.0
445.10971	196.0
445.21085	72.0
445.27789	716.0
445.36954	97872.0
445.48892	540.0
445.54327	148.0
445.57419	296.0
445.65829	276.0
445.89746	120.0
445.97458	144.0
446.05219	248.0
446.12665	256.0
446.16769	104.0
446.37634	25060.0
446.46829	416.0
446.55011	156.0
446.58078	216.0
446.63763	196.0
446.83557	104.0
446.94904	100.0
446.99527	196.0
447.05832	76.0
447.3851	3884.0
447.4451	256.0
447.53479	80.0
447.79837	164.0
447.82782	76.0
448.26035	268.0
448.61063	76.0
448.66959	180.0
448.74744	340.0
448.85065	112.0
449.04614	292.0
449.13287	128.0
449.25082	80.0
449.55005	140.0
449.75659	100.0
449.82828	144.0
449.9632	104.0
450.06052	200.0
450.09393	80.0
450.88736	140.0
451.1911	140.0
451.61938	160.0
452.23044	180.0
452.34882	84.0
456.25537	120.0
462.14243	92.0
465.23303	164.0
474.25485	136.0
476.26132	68.0
477.35953	144.0
489.77844	124.0
502.33902	68.0
506.62979	100.0
510.99725	144.0
512.45874	176.0
516.13739	116.0
524.66278	72.0
542.19153	172.0
543.09918	72.0
550.117	80.0
559.72137	96.0
578.94507	144.0
579.06946	72.0
597.47247	112.0
621.53888	116.0
624.18323	116.0
626.98248	228.0
633.68518	96.0
692.75916	72.0
701.80884	136.0
707.79352	116.0
711.18762	108.0
720.14307	104.0
814.24841	80.0
822.48859	124.0
825.36444	76.0
851.6936	116.0
867.17194	100.0
873.57031	128.0
897.56976	116.0
908.50763	92.0
910.21606	72.0
919.78906	120.0
930.56384	112.0
942.19452	80.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HZ3
PEPMASS=445.367388
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 10.0569; sirius atomic difference: 3C, 6H, -2O; buddy atomic difference: 3C, 6H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HZ3
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HZ3
SCANS=2042
ADDUCT=[M+H]+
EXACTMASS=444.360087559679
FORMULA=N/A
SPLASH=splash10-00ri-5953300000-0f6db4aa17cc3148f128
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
43.01844	280.9
43.04019	14.0
43.05491	578.2
55.05337	149.1
57.06999	2437.4
57.09968	45.0
57.21376	17.1
57.23409	45.4
57.47321	35.7
57.57667	32.3
57.67	16.5
58.06315	10.1
64.97643	89.6
65.29217	44.8
67.05445	141.0
69.03355	117.2
69.07076	1310.2
69.11747	13.1
70.07233	141.3
71.08544	2759.9
71.16602	16.7
72.39698	33.1
72.40828	5.2
76.07379	72.8
79.87698	28.0
81.06953	351.5
82.59753	57.0
83.01022	22.1
83.08619	1029.5
83.13861	6.2
83.19629	35.0
85.1015	1446.9
85.24159	39.1
85.36043	22.0
86.09479	109.2
86.14033	93.2
86.16873	5.0
87.00041	40.9
89.0724	17.4
89.87495	29.0
95.08451	440.3
97.10092	1685.8
97.13684	34.1
97.17483	37.0
97.39732	9.3
97.63821	55.8
98.10278	64.8
99.04332	304.7
99.08327	18.0
99.11685	132.7
100.11221	241.5
100.15578	15.0
100.78677	35.3
101.0951	233.4
107.08369	154.9
109.0648	505.9
109.10273	407.1
109.14275	14.1
109.80672	32.9
111.08117	81.0
111.11594	933.2
113.12841	42.4
114.98265	111.2
115.96186	101.6
117.07005	147.9
117.10947	11.1
119.06857	32.3
119.0859	36.1
121.06294	152.0
121.09774	94.4
123.00384	120.6
123.04257	43.5
123.07918	314.8
123.11636	257.6
123.17719	6.0
125.09252	211.0
125.12722	204.5
125.1593	10.1
127.03923	62.3
127.08678	24.0
127.1457	56.0
133.37825	16.4
135.07892	406.6
135.11688	35.1
135.66797	24.6
135.87383	19.0
136.07761	26.7
136.99881	24.0
137.05869	3438.0
137.09613	371.6
137.12732	192.3
137.15378	47.2
137.20268	48.2
137.56538	70.2
137.66324	54.1
138.0609	207.5
138.09377	16.9
139.0743	480.7
139.14626	136.6
145.09839	185.6
145.12283	20.0
147.08197	70.4
147.11357	75.8
147.40622	45.2
149.06047	238.1
149.09419	645.1
149.13176	182.0
150.64151	26.7
151.07416	850.7
157.09854	67.4
159.07655	73.5
161.09576	313.9
161.13069	135.0
161.48703	34.0
162.19797	17.5
163.07327	386.7
163.09871	64.6
163.14529	79.1
163.73534	55.0
164.11479	91.9
165.05411	56.7
165.08888	186.1
165.12698	153.0
165.23015	63.0
167.10089	13.3
171.11336	73.2
171.26909	10.1
172.11615	112.6
173.1326	163.9
175.10919	397.1
175.14764	96.3
175.53233	25.0
176.07668	129.1
176.11797	7.0
176.60829	39.3
177.09073	847.9
177.12505	696.6
177.16515	76.1
177.25972	38.0
177.33148	22.6
179.10681	504.9
179.14114	180.1
179.17865	59.8
179.98055	23.3
180.17926	38.0
181.08505	151.7
181.12373	28.8
181.44112	43.3
183.1041	10.2
185.09845	38.0
185.1292	95.2
186.03299	27.7
186.13254	8.1
187.11484	13.3
189.08595	57.3
189.12799	310.1
189.19485	6.0
189.55356	54.6
191.10262	778.2
191.14279	177.2
191.17334	166.9
192.60747	26.0
193.08421	252.2
193.12068	996.8
193.16306	28.0
193.19429	22.0
194.08675	52.0
195.09993	253.3
195.13005	127.0
195.19128	5.0
199.10126	54.1
199.1434	36.8
201.12679	136.0
201.16096	22.0
201.19014	10.1
203.10606	258.5
203.14024	225.2
205.12083	72.6
205.1535	276.2
205.18874	22.1
205.42657	18.8
207.10461	274.1
207.13695	1029.1
207.20232	8.2
207.32799	36.3
208.13469	146.3
208.16507	19.0
208.52145	19.6
209.26712	27.4
213.12685	89.1
213.16258	141.3
215.14044	43.6
217.13081	27.4
217.15573	93.1
217.19328	239.9
217.23708	17.3
219.13617	331.3
219.72064	20.0
220.13843	123.1
221.11664	251.2
221.15306	1129.1
221.22351	256.1
222.16043	39.0
227.14024	270.1
227.23239	84.0
227.56279	19.0
228.34068	21.3
231.1369	245.8
231.17432	89.5
232.14108	179.5
232.1774	22.2
232.21326	6.0
233.13625	54.5
233.18935	35.0
235.13161	260.9
235.16869	891.3
235.25415	6.0
244.72473	7.0
245.15349	171.0
245.19086	386.6
245.24283	9.0
245.75403	23.6
249.14877	269.7
249.18369	380.8
249.62784	22.6
259.20148	315.5
263.20282	335.1
263.2785	53.3
263.61356	74.5
264.14185	15.8
269.18439	58.0
273.18134	17.2
273.22156	252.5
274.20166	8.7
274.22269	14.0
274.87961	28.7
277.18002	140.2
277.21359	283.9
277.806	134.8
278.22263	36.1
287.23331	256.0
289.21646	44.0
289.2851	67.2
291.18695	116.7
291.23016	896.6
291.30344	119.6
291.47412	45.4
291.5881	8.3
292.24106	16.1
294.80652	93.2
299.22922	32.8
299.24939	42.0
301.2821	83.3
305.21164	419.0
305.24817	314.8
305.3197	20.0
305.69125	43.4
305.71252	14.9
309.86526	91.5
309.92529	25.0
312.48901	41.5
313.20764	102.3
315.2312	138.2
317.27933	51.6
319.22018	27.1
319.25821	139.1
327.79465	28.1
329.28546	221.8
330.18912	19.6
331.25577	146.3
331.3363	7.1
333.24112	124.7
333.27856	157.4
333.32602	66.0
334.24588	150.1
334.29929	11.0
339.79254	125.7
341.0495	200.4
341.11722	15.6
341.13116	11.2
343.28745	28.8
344.33679	8.1
345.31363	202.2
345.3862	5.1
347.25519	121.4
347.29196	329.2
348.38889	29.6
351.80917	21.4
355.29434	23.1
357.30872	152.0
361.31094	68.9
367.15146	78.9
367.33173	309.6
367.78851	148.3
367.81461	66.4
369.8226	128.1
369.88693	42.8
371.28223	41.1
371.79782	109.8
375.32147	114.8
375.35919	126.8
382.25812	41.1
384.33456	39.0
385.34451	2558.1
385.45114	11.9
385.54227	55.0
386.31808	24.9
386.35272	174.0
386.52246	67.5
386.79431	31.0
387.70984	23.6
389.32291	9.2
397.81317	65.4
398.88956	40.9
399.35791	740.0
399.45871	8.2
399.49347	13.0
399.93839	31.4
400.35687	79.1
400.54373	12.1
400.67596	28.0
403.35629	1644.4
403.47192	11.1
403.48618	12.0
403.54953	18.0
403.84247	35.4
404.35788	70.1
404.60507	48.5
412.33694	90.4
413.80054	196.2
413.85303	16.8
413.91187	5.0
414.17627	47.4
414.80908	15.8
417.31918	79.8
417.36984	3408.6
417.87778	22.7
418.08472	9.8
418.13528	33.0
418.37668	188.3
425.27655	231.5
427.35397	765.5
427.81998	68.1
428.36255	75.2
445.31204	154.3
445.36429	632.1
445.45871	9.0
446.36108	25.4
456.57941	59.1
632.07385	35.6
692.97058	38.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HZ4
PEPMASS=445.367388
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 10.0569; sirius atomic difference: 3C, 6H, -2O; buddy atomic difference: 3C, 6H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HZ4
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HZ4
SCANS=2043
ADDUCT=[M+H]+
EXACTMASS=444.360087559679
FORMULA=N/A
SPLASH=splash10-000i-6954300000-76a54db0f53cadd24e4b
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
41.03906	181.4
43.01844	954.9
43.05529	157.2
43.06929	17.8
43.73184	37.4
55.01909	126.4
55.05499	400.1
57.07071	3548.6
57.24455	77.1
58.07439	76.1
59.05077	101.6
67.05452	111.2
69.07019	1023.8
69.09383	71.7
69.11747	12.0
71.08546	2607.3
71.13261	22.1
71.17368	20.0
71.32648	66.6
72.09038	163.0
79.05247	59.0
81.07016	503.3
82.9487	10.0
83.01203	35.3
83.08549	1911.0
83.25092	21.3
83.5548	48.0
84.08794	135.8
85.10087	1470.4
87.83603	55.0
88.97775	90.3
90.9781	93.7
95.08623	748.3
95.57679	38.6
97.10043	1111.5
97.13956	8.3
98.39778	27.5
99.04439	121.8
99.11539	186.9
100.11067	324.0
100.1523	10.0
107.0838	116.8
109.06306	75.7
109.10044	131.8
109.30927	6.1
111.11617	1477.4
111.15812	31.2
113.13311	56.7
119.08208	22.1
121.10199	121.1
123.07728	180.5
123.11707	295.4
123.15385	16.1
123.53668	15.8
125.09149	35.8
125.13638	123.1
127.03933	304.1
127.06983	93.8
127.63995	31.2
127.89201	13.3
131.08459	344.4
131.13667	8.0
131.28473	67.0
133.09753	55.2
133.11932	22.0
135.08046	609.6
135.11476	503.9
135.16133	8.0
137.05894	3206.0
137.09346	201.1
137.13095	257.3
137.17865	47.7
138.05913	148.5
138.29889	16.9
139.07397	784.9
139.1404	44.8
145.09805	133.0
147.06293	125.2
147.07597	85.1
147.11693	110.9
147.72287	15.2
149.05745	293.5
149.09541	692.9
149.12749	146.3
151.07431	847.4
151.14551	119.8
153.05701	59.9
153.1653	12.0
153.19518	30.2
153.65222	31.3
155.06915	49.1
157.10278	203.0
157.14604	7.1
159.11383	88.1
159.3248	31.3
161.09103	215.0
161.13046	359.9
161.84518	24.0
163.07304	24.2
163.11293	28.0
163.14961	120.1
163.72643	50.1
164.11491	219.9
165.09068	163.7
165.12457	127.5
165.16273	278.4
165.20259	18.2
165.2386	55.6
167.10312	102.1
167.14255	125.0
170.10655	50.5
173.09383	320.5
173.12883	112.0
174.10661	18.3
175.10852	573.7
175.14716	323.4
175.19156	12.0
177.09067	852.4
177.12668	114.2
178.09476	61.6
179.06981	315.6
179.10648	631.2
179.144	101.0
179.39725	18.5
179.72957	16.6
181.0813	12.0
183.11559	157.5
184.0755	42.9
187.1116	73.0
189.08923	219.4
189.12686	418.8
190.13142	160.0
190.16324	16.0
190.30281	29.2
191.14323	299.0
191.19568	9.1
192.07187	53.0
192.84657	29.9
193.08124	49.6
193.11984	1444.0
193.15329	185.1
193.55461	45.1
193.67041	18.0
194.12135	101.6
194.70772	13.1
195.10286	147.1
195.1371	240.1
195.16824	31.3
195.20778	148.7
197.45	42.4
199.11339	144.9
200.11656	79.0
200.1432	12.9
203.10471	95.1
203.14079	498.9
203.18286	21.0
204.9576	62.1
205.11838	64.8
207.10507	67.2
207.13332	735.6
207.2085	22.6
207.45181	5.2
209.18901	82.6
211.14095	18.6
213.12796	273.4
213.15723	105.1
213.19235	7.0
215.13814	95.6
215.17746	60.9
217.11964	249.1
217.15623	431.3
217.35515	32.2
219.13504	302.1
219.17137	230.8
219.57632	31.0
220.48421	23.1
221.1167	523.0
221.15312	702.7
221.21289	17.0
221.61502	112.2
222.15508	89.1
223.20349	28.4
223.53873	10.0
227.17827	60.9
229.18831	85.4
231.1335	41.7
231.17311	198.4
232.17432	112.6
233.15422	226.0
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980.16046	12.2
END IONS

BEGIN IONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
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USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HZ5
SCANS=2044
ADDUCT=[M+H]+
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MS2_EXPLAINED_INTENSITY=N/A
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HZ6
PEPMASS=445.367488
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 10.057; sirius atomic difference: 3C, 6H, -2O; buddy atomic difference: 3C, 6H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HZ6
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HZ6
SCANS=2045
ADDUCT=[M+H]+
EXACTMASS=444.36018815
FORMULA=N/A
SPLASH=splash10-0002-0674900000-b2cc02b887d456492c9f
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HZ7
PEPMASS=445.367455
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 10.057; sirius atomic difference: 3C, 6H, -2O; buddy atomic difference: 3C, 6H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HZ7
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HZ7
SCANS=2046
ADDUCT=[M+H]+
EXACTMASS=444.36015518
FORMULA=N/A
SPLASH=splash10-002b-0785900000-a15e63a7579744f03636
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
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PEPMASS=445.367434
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 10.0569; sirius atomic difference: 3C, 6H, -2O; buddy atomic difference: 3C, 6H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HZ8
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HZ8
SCANS=2047
ADDUCT=[M+H]+
EXACTMASS=444.36013351
FORMULA=N/A
SPLASH=splash10-004i-1896700000-3f142c9267f2e290531b
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
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PEPMASS=445.367468
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 10.057; sirius atomic difference: 3C, 6H, -2O; buddy atomic difference: 3C, 6H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
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SPECTRUMID=GNPS2LIB00000009HZ9
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HZ9
SCANS=2048
ADDUCT=[M+H]+
EXACTMASS=444.36016769
FORMULA=N/A
SPLASH=splash10-0002-0584900000-c4a6ed017afed777c4f5
MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HZA
PEPMASS=445.367579
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 10.0571; sirius atomic difference: -2C, 6H, 2N; buddy atomic difference: 3C, 6H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HZA
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HZA
SCANS=2049
ADDUCT=[M+H]+
EXACTMASS=444.36027901
FORMULA=N/A
SPLASH=splash10-000i-0921100000-498883265d0567266942
MS2_EXPLAINED_INTENSITY=N/A
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444.4071	47.0
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445.28723	73.0
445.32779	59.0
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446.36319	62.0
447.33621	36.0
448.30786	72.0
448.38806	29.0
1719.38049	48.0
1926.19263	77.0
1955.10706	28.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HZB
PEPMASS=445.367515
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 10.057; sirius atomic difference: 3C, 6H, -2O; buddy atomic difference: 3C, 6H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HZB
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HZB
SCANS=2050
ADDUCT=[M+H]+
EXACTMASS=444.36021479
FORMULA=N/A
SPLASH=splash10-0002-1884900000-cb8ce51fa9766b8b69be
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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1980.81091	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HZC
PEPMASS=445.367521
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 10.057; sirius atomic difference: -4C, 3H, 1B, 1F, 3N, -1O; buddy atomic difference: 3C, 6H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HZC
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HZC
SCANS=2051
ADDUCT=[M+H]+
EXACTMASS=444.36022058
FORMULA=N/A
SPLASH=splash10-000b-1742900000-900d9306a7a675b84336
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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386.34171	20.0
399.35925	56.0
403.34363	37.0
407.36462	43.0
416.33051	23.0
417.3688	51.0
417.38763	54.0
418.37308	51.0
418.54819	12.0
419.36575	17.0
421.5777	22.0
425.11038	22.0
425.29489	28.0
425.39343	44.0
443.34216	128.0
444.3364	28.0
445.24173	41.0
445.35425	210.0
446.2001	30.0
446.24902	15.0
446.35062	25.0
446.40765	40.0
447.20773	24.0
447.36285	137.0
448.30627	24.0
448.37241	43.0
449.39087	33.0
1609.0564	13.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HZD
PEPMASS=445.367538
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 10.057; sirius atomic difference: 3C, 6H, -2O; buddy atomic difference: 3C, 6H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HZD
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HZD
SCANS=2052
ADDUCT=[M+H]+
EXACTMASS=444.360238452148
FORMULA=N/A
SPLASH=splash10-000i-6955300000-909cf51236343c0868a5
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
43.0186	387.8
43.05393	72.0
46.06494	118.1
46.0786	12.1
55.05348	232.2
57.07021	2259.6
57.11041	18.0
58.07336	209.9
65.03928	59.3
69.07004	783.2
69.32861	28.3
69.38171	12.0
71.04798	148.6
71.0858	2445.5
74.04794	43.0
77.04006	26.4
81.06943	129.5
83.08537	1092.6
83.51344	20.8
85.00753	176.7
85.06353	154.0
85.10087	1942.2
85.16454	5.0
86.10162	25.8
90.97845	67.7
95.08389	458.2
95.11535	12.1
95.43459	76.3
97.06168	16.0
97.09956	764.1
97.12895	15.9
97.46305	43.4
98.10425	73.9
99.04212	126.1
99.11448	201.8
99.14917	10.0
104.6467	50.3
105.06954	240.7
105.98506	8.7
108.14616	39.7
109.06232	63.8
109.09915	306.8
109.12982	16.2
111.07952	85.5
111.11693	414.8
111.3502	39.2
111.60513	35.6
121.09986	191.4
121.2109	43.6
123.07694	13.5
123.11688	164.1
123.5866	8.0
125.05856	369.9
127.04142	22.0
131.08746	223.8
135.07719	123.4
135.11436	257.1
137.05913	1634.5
137.16998	11.0
137.20256	18.0
137.53812	21.4
137.70007	12.5
138.06259	167.4
138.10426	6.0
139.07404	369.8
139.25502	5.1
140.08141	134.0
140.1091	15.1
141.07063	24.1
143.08362	84.9
143.14442	28.3
145.10185	162.0
147.06232	126.4
147.11919	196.3
149.09644	307.0
149.13031	239.2
151.07144	80.8
151.1483	175.1
151.20029	6.0
152.15128	21.3
153.08783	21.0
153.15987	139.6
155.07001	31.1
159.04012	78.7
161.0963	629.7
161.12967	148.3
163.07584	305.2
163.11093	202.7
163.14731	45.8
165.09103	741.4
165.13989	24.1
165.16273	122.2
166.09416	255.3
167.06253	46.1
172.0619	34.0
173.0961	113.0
173.1315	123.7
175.07198	54.5
175.10869	50.0
175.1461	85.0
175.52208	65.3
175.80835	89.4
177.09039	962.4
177.12669	390.4
177.18164	7.2
179.06834	204.8
179.10541	433.5
179.14137	188.6
179.43321	36.3
180.07732	107.2
181.08322	98.3
183.09937	112.0
187.7395	35.8
188.11768	369.1
188.16896	12.1
188.1916	6.2
189.09042	150.5
189.12463	504.0
189.15932	35.8
191.10867	158.8
191.14522	108.4
191.18736	7.1
192.1409	55.5
192.72064	22.2
193.08423	358.3
193.12079	1280.4
193.2486	79.0
193.27521	9.1
194.12126	35.6
195.10017	178.1
195.16972	36.0
197.22922	16.0
199.14467	73.3
201.12787	250.1
201.18996	11.0
203.13863	177.4
205.1199	246.7
205.19046	6.1
207.09969	104.0
207.13644	891.9
207.20935	100.1
207.5287	51.1
209.22162	177.2
211.14584	108.2
212.59259	15.6
213.16225	114.1
217.11923	262.6
217.15578	200.7
219.1405	134.0
219.18829	5.1
219.21616	21.7
221.11452	136.3
221.14648	272.3
222.14809	108.6
226.12886	138.6
227.23283	33.6
229.1546	177.8
231.17152	23.6
232.17101	19.7
235.13234	214.0
235.16904	955.6
235.23814	34.0
241.19666	62.2
243.21481	55.1
245.15048	64.8
245.1855	131.6
245.23245	6.2
245.26372	5.0
246.13708	20.5
246.19055	47.4
249.14551	61.2
249.18217	497.9
249.23358	14.0
250.14662	125.6
250.17754	36.7
250.33284	10.3
255.17853	141.0
255.21524	69.1
258.86151	62.8
259.19196	63.2
261.18402	200.5
261.21973	258.4
261.25232	82.8
263.20001	555.6
263.27966	11.2
263.63181	25.2
270.19757	62.0
273.21597	45.8
275.18121	26.0
277.17477	224.0
277.21594	688.4
277.29984	5.1
277.80487	35.7
278.20914	107.6
289.26019	131.2
289.28909	95.7
289.34671	5.2
291.19482	443.9
291.22769	323.7
299.28381	97.0
299.32199	11.0
301.21826	98.9
301.24634	103.9
304.21799	11.2
305.21136	169.0
305.24625	448.2
306.21005	8.7
306.24704	66.8
306.28125	82.2
309.91269	52.1
309.93109	37.0
313.28748	69.9
314.20584	113.6
315.23016	287.3
315.26328	90.2
317.25113	69.9
319.22369	149.3
319.26144	142.3
322.22144	23.1
329.2851	270.4
329.31424	248.0
329.38257	13.2
333.24045	324.0
333.27954	336.6
333.47324	51.5
337.82468	182.0
337.86942	22.0
341.02121	50.0
341.24234	81.5
341.29782	18.2
342.0072	214.7
342.08218	7.1
343.29712	171.8
345.31488	61.4
347.29306	288.0
347.33817	41.0
348.29843	82.2
353.8107	28.1
357.30688	149.5
358.32254	111.6
358.36444	13.1
361.26758	103.0
361.31284	22.1
362.07394	40.5
362.31644	48.7
367.32379	44.4
368.33759	49.6
371.29474	93.6
371.8056	74.2
373.3172	132.7
374.3075	92.8
374.34549	11.0
374.37833	6.1
375.34763	27.0
381.34436	24.6
381.57874	10.3
381.65234	19.2
385.34589	2027.1
385.59705	21.1
385.95306	50.3
386.06506	23.8
386.35266	193.9
389.30893	128.4
389.36945	6.1
390.33881	102.2
399.35971	909.9
399.52853	23.0
400.36343	192.9
400.45294	15.2
401.33786	45.1
403.35513	1800.0
403.69608	51.1
403.7171	18.0
403.86493	40.7
404.36395	64.2
404.4595	6.4
404.53757	17.1
406.03601	21.0
409.34302	329.3
417.37189	1746.4
417.44333	22.1
417.76291	21.3
417.99078	23.0
418.37039	182.1
427.35663	759.1
427.78146	48.3
428.3653	226.9
428.73712	11.5
445.27026	121.6
445.315	60.8
445.36377	473.0
446.19479	88.1
446.27069	84.2
446.37027	324.3
465.58682	29.6
519.39136	20.7
522.97552	71.4
523.04028	8.1
639.67145	37.6
723.15515	69.0
859.51538	86.1
892.75183	34.1
1134.98914	37.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HZE
PEPMASS=445.367809
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=40.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 10.0573; sirius atomic difference: 3C, 6H, -2O; buddy atomic difference: 3C, 6H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HZE
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HZE
SCANS=2053
ADDUCT=[M+H]+
EXACTMASS=444.360509161788
FORMULA=N/A
SPLASH=splash10-067r-6911100000-cf33244a0c52232e5b0d
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
51.56401	2373.3
53.00251	6551.0
53.03898	4572.0
55.01821	5215.8
55.05217	4163.8
55.05461	61593.6
57.03381	3147.8
57.07026	166457.3
57.07315	5059.6
59.06068	2803.7
65.03885	2923.6
67.05165	3242.4
67.05448	45234.1
69.07008	174930.0
71.08575	142197.3
74.09613	2927.2
79.05437	32874.9
81.07001	135506.4
83.01297	34250.8
83.04929	5416.6
83.08567	108985.8
85.02862	4097.0
85.08279	2874.1
85.10121	67929.4
87.04424	3680.5
89.0598	21041.1
91.05398	28504.2
93.07005	50821.7
95.0491	4305.3
95.08012	5431.6
95.08573	103318.4
97.02871	6331.1
97.06502	3269.7
97.10139	76471.7
99.04412	17269.2
99.11661	3583.6
105.07034	22394.0
107.06997	3292.6
107.08569	48597.7
109.06507	128099.9
109.10138	60574.8
111.0804	13677.4
111.11709	41855.7
115.03928	5896.4
117.06995	4991.5
119.0856	30940.9
121.06519	13345.2
121.10129	38145.7
122.57317	3095.6
123.08077	38585.8
123.1171	33996.8
125.05998	6829.0
125.09662	3281.1
125.1328	15671.7
127.03909	5101.5
131.0856	19253.0
133.08621	10884.2
133.10179	24987.9
135.08063	43627.2
135.11739	22227.4
137.04927	5040.8
137.06001	243884.2
137.07117	3750.6
137.09637	20779.1
137.13268	14916.3
139.07567	97932.7
139.14848	4433.8
142.07788	3256.3
143.08592	14134.5
145.10155	15237.8
147.11713	19392.7
149.06018	4924.8
149.09642	27859.7
149.13287	21936.9
151.0636	3851.5
151.0757	134219.9
151.1125	4255.7
151.14845	4179.2
152.08351	5462.8
153.09113	22410.8
157.10129	16894.1
159.08081	7348.6
159.11676	13869.7
161.09642	37346.2
161.13292	14173.4
163.07584	25237.7
163.11209	18214.9
163.14842	14122.9
165.05513	5046.4
165.09134	105962.1
167.05637	3547.3
167.07057	5888.2
168.16801	3200.3
169.08588	13998.0
171.11719	15010.5
173.09628	18523.6
173.13293	14335.2
175.07635	5303.8
175.11192	50076.6
175.14885	5429.3
176.1208	3613.8
177.09128	51981.2
177.1127	6906.1
177.12659	11342.2
177.16324	5140.1
179.07069	6288.6
179.10745	34573.7
181.08688	3504.6
187.07594	19076.4
187.11226	4829.2
188.11983	7389.8
189.09146	5884.5
189.12779	39346.0
191.10703	16402.9
191.14355	5757.3
193.08629	19037.1
193.12267	39829.1
201.12666	5126.8
203.10672	14233.5
203.14333	21549.8
205.12201	5578.9
207.13846	39367.1
213.0919	6505.5
217.12384	13183.8
217.15814	4444.2
219.13824	5836.0
221.11768	7999.0
221.15448	27026.3
231.13922	11774.5
235.13406	5647.2
235.16933	21612.8
245.18961	7967.8
249.14932	7349.7
249.18504	18950.3
259.20499	5366.8
261.1853	3835.4
263.1644	4636.3
263.20105	19854.9
273.22211	7177.4
277.18182	5112.3
277.21649	21294.4
289.28748	4360.1
291.23221	19057.3
305.21432	5075.6
305.24774	16163.0
307.30093	10864.7
315.26517	5720.8
319.22858	4822.4
319.2645	13790.8
329.28308	6561.9
333.2421	5056.3
333.27957	12218.2
343.29953	3810.5
347.29453	6486.1
361.31149	5919.5
385.34647	79609.0
399.36212	74788.1
403.35742	80541.9
417.37262	164404.0
427.35706	49294.0
445.31277	8288.9
445.3688	96779.0
457.33624	3698.6
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HZF
PEPMASS=445.367824
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 10.0573; sirius atomic difference: -2C, 6H, 2N; buddy atomic difference: 3C, 6H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HZF
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HZF
SCANS=2054
ADDUCT=[M+H]+
EXACTMASS=444.36052393
FORMULA=N/A
SPLASH=splash10-004j-2987600000-1454c9e7e57bb3427521
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
73.3567	196.0
77.0349	244.0
77.04712	216.0
93.07458	200.0
94.21335	284.0
95.03902	236.0
96.92415	164.0
97.10264	120.0
98.36394	92.0
106.07806	156.0
109.06123	152.0
109.07991	148.0
119.08484	288.0
121.06177	184.0
122.10509	148.0
125.09511	112.0
130.07948	216.0
131.0835	260.0
133.06181	104.0
134.10718	184.0
135.08383	244.0
135.11732	340.0
137.10014	260.0
138.23569	156.0
139.10912	240.0
145.10156	344.0
147.12473	192.0
149.08177	240.0
151.07864	228.0
153.08632	152.0
159.01588	276.0
162.09883	172.0
163.1153	176.0
165.09132	176.0
170.10417	184.0
175.14728	208.0
183.11896	272.0
184.88376	140.0
185.10005	272.0
187.10947	116.0
188.14632	80.0
189.12152	240.0
189.17073	172.0
190.16997	128.0
191.99725	100.0
192.07713	204.0
195.1223	112.0
201.16216	232.0
202.16817	232.0
203.14278	332.0
204.14864	204.0
205.12247	216.0
205.1553	128.0
207.12743	188.0
207.51096	160.0
209.6814	180.0
211.09419	148.0
214.83627	252.0
215.14523	172.0
215.18605	300.0
217.16762	180.0
219.13765	200.0
220.41367	196.0
229.16945	184.0
234.23151	176.0
235.17557	224.0
245.05957	200.0
245.15942	216.0
245.18301	240.0
246.17485	96.0
247.18327	140.0
254.24924	252.0
258.36084	200.0
259.16983	172.0
263.12738	192.0
271.24374	124.0
275.23859	284.0
277.0528	176.0
287.20584	116.0
289.41449	120.0
293.22675	96.0
299.13474	144.0
301.13901	204.0
301.23904	128.0
303.09805	192.0
303.12573	220.0
303.26978	312.0
315.2998	260.0
317.28659	300.0
327.29984	196.0
328.1239	136.0
329.28076	300.0
329.50803	168.0
345.32541	356.0
347.29492	356.0
349.30713	160.0
351.3013	268.0
352.30051	156.0
357.30283	148.0
370.18085	192.0
370.31088	152.0
374.17291	100.0
385.34332	392.0
385.37955	180.0
386.35086	196.0
389.16229	184.0
391.25125	156.0
391.33383	132.0
392.3569	240.0
401.12283	92.0
409.34641	188.0
410.34116	164.0
427.27411	164.0
427.3548	1196.0
428.35834	388.0
431.05441	232.0
443.31982	332.0
444.31607	268.0
444.35379	204.0
445.27887	188.0
445.36176	348.0
445.39127	244.0
446.16162	104.0
446.32117	180.0
446.37668	212.0
447.29498	240.0
448.24661	188.0
448.29291	172.0
449.32465	196.0
1114.13623	108.0
1306.6637	208.0
1544.98083	212.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HZG
PEPMASS=445.367848
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 10.0573; buddy atomic difference: 3C, 6H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HZG
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HZG
SCANS=2055
ADDUCT=[M+H]+
EXACTMASS=444.360548
FORMULA=N/A
SPLASH=splash10-0002-0675900000-7bd02acce5753a883388
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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1957.05713	20.0
1981.7771	20.0
2002.06873	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HZH
PEPMASS=445.367935
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 10.0574; sirius atomic difference: 3C, 6H, -2O; buddy atomic difference: 3C, 6H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HZH
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HZH
SCANS=2056
ADDUCT=[M+H]+
EXACTMASS=444.360634880989
FORMULA=N/A
SPLASH=splash10-00ks-3931100000-551fed66b574c4dc5f05
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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81.07053	77668.9
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83.08615	178609.8
83.09019	3586.7
84.32021	2863.6
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85.09779	2246.3
85.10175	96584.8
91.05457	7060.5
91.92304	4223.1
92.00249	2809.9
93.0705	33396.6
95.05009	3496.2
95.08606	82431.0
97.02935	3381.6
97.0653	5878.6
97.1017	173004.0
99.04446	21394.2
99.11707	7778.7
105.07043	5546.1
107.08592	38364.2
109.0652	31317.0
109.10155	56681.8
111.08051	20963.5
111.1172	139858.3
113.13259	5022.0
119.08587	11279.7
121.06493	8712.4
121.10145	24861.0
123.0809	18527.2
123.11709	36423.9
125.05999	9751.5
125.13277	50856.4
127.03919	9232.1
131.08595	27508.1
133.10135	11831.2
135.08057	25601.2
135.117	32569.2
137.05988	187542.7
137.06827	3918.7
137.09608	13259.9
137.13263	14239.6
139.07545	167848.5
139.14848	12145.2
143.08597	6026.3
145.10147	6364.1
147.08133	5111.8
147.1169	12432.2
149.05969	36260.2
149.09634	26304.6
149.13286	35677.3
151.07552	100220.6
151.08766	6926.4
151.11163	8592.9
151.14816	8761.2
153.09059	5072.4
153.16425	6742.3
157.10115	15111.0
159.11722	11472.8
161.09602	25153.7
161.13284	16359.6
163.07558	25430.6
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163.14819	32562.7
165.05457	21850.6
165.09114	85595.4
165.12794	3525.9
165.1642	9014.4
167.05583	7579.0
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167.08528	3726.4
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171.11674	13533.5
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175.1479	8057.6
177.09117	78875.7
177.12729	11123.7
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179.07025	7882.9
179.1066	42850.5
179.14296	3556.2
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181.0856	6768.0
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187.1127	8557.4
187.14816	5578.5
189.09114	11905.7
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193.08597	39361.0
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193.15915	3940.5
195.1013	5554.4
199.11229	6063.1
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201.12755	7177.9
203.10683	28420.3
203.1429	34682.0
203.17935	3062.2
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207.10138	7616.4
207.138	64358.9
207.21169	4280.2
213.12741	7548.8
215.14447	5820.5
217.12299	23008.0
217.15854	17994.1
219.13792	25569.2
221.11751	12241.3
221.15363	46840.9
227.14369	6441.0
227.17958	4785.7
229.15836	4383.0
231.13774	32352.2
231.17374	19235.7
233.15404	10183.1
233.22501	4758.2
235.13354	15037.2
235.16933	33102.3
241.15816	5138.4
243.20982	4134.9
245.15385	12293.6
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END IONS

BEGIN IONS
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DATACOLLECTOR=helenamrusso
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BEGIN IONS
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SMILES=N/A
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INCHIAUX=N/A
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END IONS

BEGIN IONS
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COLLISION_ENERGY=32.0
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
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INCHI=N/A
INCHIAUX=N/A
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SUBMITUSER=N/A
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USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HZK
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HZL
PEPMASS=445.368098
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
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SPECTRUMID=GNPS2LIB00000009HZL
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HZL
SCANS=2060
ADDUCT=[M+H]+
EXACTMASS=444.36079813
FORMULA=N/A
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MS2_EXPLAINED_INTENSITY=N/A
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376.70535	20.0
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446.28757	296.0
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679.27313	20.0
711.95703	20.0
725.94928	124.0
729.13977	20.0
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797.35211	20.0
813.38	20.0
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874.26556	20.0
888.24615	20.0
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915.5954	20.0
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1002.5531	20.0
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1320.4552	20.0
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1407.06628	20.0
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1533.73291	20.0
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1566.96057	20.0
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1611.32324	20.0
1714.15649	20.0
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1727.65674	20.0
1752.70142	20.0
1807.73242	20.0
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1860.88611	20.0
1884.75134	20.0
1911.271	20.0
1928.37842	20.0
1934.39807	20.0
1935.61365	20.0
1961.38672	20.0
1968.86865	20.0
1982.14917	20.0
1986.88708	20.0
1990.94775	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HZM
PEPMASS=445.368118
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 10.0576; sirius atomic difference: 3C, 6H, -2O; buddy atomic difference: 3C, 6H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HZM
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HZM
SCANS=2061
ADDUCT=[M+H]+
EXACTMASS=444.360818286133
FORMULA=N/A
SPLASH=splash10-05n0-7943300000-27fe84a7240cf2197b83
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
43.01871	1050.0
43.04457	14.4
43.05462	2252.5
43.07839	46.0
43.19707	11.0
51.93985	165.0
55.0542	1044.3
57.03143	112.6
57.06995	6768.9
57.21689	5.1
57.25181	18.4
57.26558	15.9
57.27569	22.0
57.39727	12.9
57.52335	30.0
57.98319	15.2
58.0729	175.3
58.89516	53.1
66.00715	23.0
67.05437	166.5
68.28964	28.8
69.06977	2745.6
69.37445	43.0
71.04851	202.9
71.08578	5453.9
71.12588	31.6
81.06944	679.8
83.08565	4455.9
83.12861	48.6
83.32855	7.0
84.08789	66.9
84.10088	16.1
85.02785	495.0
85.08039	5.0
85.10138	2311.1
85.40458	38.4
85.54253	27.8
93.06816	131.0
95.08546	1126.2
95.12607	17.9
95.29039	10.2
95.31104	15.2
97.01871	101.1
97.10119	1482.2
97.26791	48.2
97.51154	27.4
98.9753	53.0
99.04385	355.3
99.11593	257.7
99.20022	64.3
99.40813	7.0
100.04726	265.8
105.06922	67.4
107.08573	274.3
107.13029	7.1
109.06445	655.2
109.10013	1173.4
109.22224	52.3
109.91419	12.4
111.03624	61.0
111.07857	213.6
111.11686	1095.4
111.85926	10.7
112.08098	183.6
113.05735	54.5
113.12656	40.0
115.4331	79.4
117.07028	276.1
117.10847	23.0
119.086	134.0
119.41914	6.0
121.06169	131.6
123.07889	364.9
123.11585	771.2
123.16856	17.1
123.29101	8.1
123.71983	19.8
124.89977	17.2
125.05995	134.3
125.09382	140.5
125.13184	450.7
127.03716	406.9
127.07358	40.6
128.15021	99.0
129.12642	58.1
131.08675	456.3
131.25458	18.4
133.06432	94.8
133.09747	133.8
133.38747	16.6
134.10587	192.9
134.92511	80.1
135.07965	1605.0
135.11504	301.4
135.16048	12.0
135.35469	36.4
136.08043	55.8
136.12096	119.5
137.0592	4959.9
137.12944	310.2
137.18492	9.6
137.28348	42.8
137.35243	53.1
137.44531	32.0
137.5932	29.2
138.06264	132.0
138.92763	110.1
139.07484	721.4
139.11174	82.0
139.1467	56.8
147.11636	683.3
149.05219	20.0
149.09714	323.9
149.13216	163.6
150.09598	139.8
151.07465	1883.1
151.11064	292.0
151.14735	691.2
151.1993	26.2
151.47774	19.1
151.52055	23.1
152.07423	203.0
152.76018	20.4
153.09195	178.0
153.16377	196.1
157.10057	189.8
159.07988	182.9
159.11615	171.0
161.09438	859.2
161.13246	304.6
162.09883	214.0
163.07617	459.8
163.11017	684.8
163.14873	200.2
165.09108	985.2
165.12715	379.7
165.15906	109.8
166.09239	118.1
167.06778	302.1
167.13782	51.4
173.08545	34.2
173.12947	102.7
175.11133	1606.2
175.14507	249.0
175.58218	5.0
177.09052	1986.8
177.11996	308.4
177.16104	301.5
177.44998	16.2
178.09361	33.0
179.07092	686.2
179.10548	447.1
179.13887	33.0
179.7639	30.9
180.10995	333.6
181.09009	155.7
181.1179	40.0
183.17697	21.2
185.13564	367.1
187.10577	43.6
187.14375	58.0
188.81245	15.1
189.08682	257.8
189.12634	1567.2
189.15932	175.9
189.20447	5.2
191.10709	332.4
191.14436	118.9
191.17598	80.2
191.6519	13.1
192.05661	28.4
192.46155	28.4
193.08296	225.0
193.12177	1384.8
193.19107	103.1
193.34059	32.0
194.09239	120.5
194.1245	108.1
195.0972	62.8
195.14085	157.8
195.17528	274.8
195.24069	13.4
195.54944	22.0
199.11134	171.5
199.14937	175.1
201.12503	13.1
201.16489	98.1
203.10777	446.2
203.14203	1191.0
203.31088	49.4
204.14128	72.4
205.1223	333.2
205.15295	207.7
206.11711	45.2
207.09976	190.1
207.13786	1339.2
207.17601	107.7
208.14076	192.8
209.1546	100.8
209.19489	130.3
209.21942	37.5
213.12338	299.4
213.18115	6.2
216.112	72.3
217.12158	337.3
217.15724	1017.9
217.77686	78.2
219.13499	202.6
219.17462	130.0
219.21707	216.5
219.26672	11.1
221.11465	266.9
221.15392	1783.2
221.745	13.1
221.98845	10.0
222.13924	42.6
223.92554	10.4
224.94608	126.6
227.14757	29.0
227.17682	92.5
229.16129	99.9
231.14212	64.2
231.17027	104.4
231.43164	24.5
232.17419	89.2
233.15707	72.2
233.18623	219.8
233.22086	47.2
234.02408	21.2
235.13472	416.4
235.16948	1178.0
235.20386	201.3
235.39243	31.6
240.00128	72.5
243.17657	84.6
245.15363	90.3
245.19135	479.6
246.1237	8.1
246.19469	157.1
247.17233	51.2
247.23425	127.6
249.14848	203.4
249.18304	1122.2
249.38408	13.7
249.51245	14.4
255.20374	57.6
257.18909	183.5
259.17035	314.7
259.20612	318.8
259.23572	121.8
260.20438	29.2
261.18134	33.1
261.21902	75.6
261.37888	22.1
263.16046	134.2
263.19955	1075.9
263.27487	80.7
263.46158	14.4
263.7052	8.0
264.02219	31.8
264.20395	113.0
264.276	60.3
264.32709	24.6
265.20959	51.6
271.245	129.0
273.18005	38.4
273.2222	313.1
273.70432	47.9
275.23926	105.2
277.17389	52.1
277.21533	1107.8
278.18582	139.2
278.21771	150.1
278.71011	9.8
279.22531	18.1
281.21475	22.5
283.20297	84.5
287.20032	266.0
287.23541	353.4
288.19876	49.1
288.24777	31.5
289.21545	125.3
289.2435	93.2
291.1954	182.3
291.23065	974.4
291.29761	10.1
292.23456	136.9
293.27658	66.1
297.06754	33.7
301.21597	206.1
301.25027	131.2
302.21405	107.0
303.22549	55.1
305.20554	221.9
305.24606	654.0
306.25281	37.3
307.24179	43.9
307.55228	31.1
311.23212	132.9
311.26724	24.3
315.22528	305.2
315.26434	259.5
315.30356	29.0
316.3688	27.8
317.21265	19.4
317.24548	165.0
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319.33572	60.1
319.52228	36.1
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343.29041	66.0
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345.31192	369.7
347.13428	11.1
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351.80994	102.3
357.31851	331.6
357.33923	214.7
359.32712	106.9
361.31042	346.8
367.33124	120.1
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386.25052	34.0
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386.48291	17.3
389.2951	118.3
399.26877	42.0
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400.84015	52.2
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405.03607	65.0
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410.30981	62.1
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419.39236	5.3
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427.35657	1520.6
427.84344	5.3
428.23151	8.4
428.35986	170.1
445.31439	177.0
445.36453	688.1
445.40085	578.1
445.48593	11.1
447.28555	105.0
475.33676	38.9
488.2435	21.2
643.66296	96.0
644.55353	46.8
785.23395	103.4
851.78821	14.9
936.95239	44.8
1021.39343	13.1
1124.5802	26.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HZN
PEPMASS=445.368212
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 10.0577; sirius atomic difference: 3C, 6H, -2O; buddy atomic difference: 3C, 6H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HZN
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HZN
SCANS=2062
ADDUCT=[M+H]+
EXACTMASS=444.36091202
FORMULA=N/A
SPLASH=splash10-000j-2921200000-4a2be84f8f806d51a6b2
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
79.05316	99.0
81.06874	250.0
82.07095	42.0
83.08654	366.0
84.0866	39.0
85.1006	221.0
89.06082	26.0
93.06978	179.0
94.07515	43.0
95.08526	450.0
96.08895	32.0
96.85558	22.0
97.06187	99.0
97.1004	254.0
98.88747	17.0
99.11678	22.0
104.28824	25.0
105.0687	53.0
107.08537	114.0
108.08952	28.0
109.10166	39.0
111.07938	78.0
111.11668	298.0
112.12204	59.0
113.09945	50.0
121.06718	25.0
121.1022	152.0
123.03985	11.0
123.11576	217.0
124.05025	19.0
125.06209	36.0
125.1306	186.0
126.1318	59.0
127.14709	51.0
129.02266	18.0
129.06821	51.0
129.12415	27.0
130.06659	40.0
131.08185	36.0
133.09775	88.0
134.10255	14.0
135.11455	86.0
136.08347	23.0
136.11546	30.0
137.06108	105.0
137.09396	47.0
137.13255	85.0
138.13515	40.0
139.07506	1072.0
139.11142	90.0
139.14661	111.0
140.07613	105.0
141.16504	23.0
142.06912	23.0
142.10303	42.0
143.08211	32.0
145.06296	42.0
145.09872	26.0
147.11378	47.0
149.02206	32.0
149.04282	26.0
149.09685	33.0
149.13164	243.0
150.13426	32.0
151.07269	40.0
151.14757	64.0
152.08249	18.0
153.09914	41.0
153.12706	49.0
153.16483	45.0
154.05956	32.0
155.06015	39.0
155.08701	23.0
159.08606	45.0
159.11725	62.0
160.08881	24.0
161.13618	39.0
162.12515	27.0
163.05817	21.0
163.11017	26.0
163.1476	318.0
164.15256	31.0
165.05266	225.0
165.08862	154.0
165.12892	40.0
165.16431	54.0
165.45485	18.0
167.03337	31.0
167.07027	27.0
167.17796	63.0
168.18082	36.0
169.16075	57.0
169.1933	36.0
170.71295	18.0
175.10956	31.0
175.15584	31.0
177.08972	73.0
177.12541	53.0
177.16823	23.0
178.08482	34.0
179.9502	32.0
181.08253	58.0
181.15794	44.0
181.19565	23.0
182.10796	32.0
185.13269	22.0
187.1073	31.0
187.36536	14.0
188.08684	39.0
189.13019	57.0
191.10451	65.0
191.1799	35.0
192.09314	49.0
193.08614	430.0
193.19299	36.0
194.09062	31.0
195.09727	24.0
195.17415	54.0
195.21112	44.0
201.07486	55.0
201.13	27.0
203.10684	104.0
203.18491	36.0
205.12152	24.0
205.19949	66.0
206.11823	39.0
207.21368	31.0
208.16879	20.0
209.23236	36.0
209.54414	31.0
213.13301	23.0
216.10936	30.0
217.11885	109.0
218.15808	30.0
219.13588	18.0
219.19395	32.0
220.1499	34.0
221.11345	80.0
222.11688	29.0
223.20096	32.0
229.07486	18.0
231.1348	83.0
232.14067	28.0
233.23131	60.0
235.13425	20.0
235.15945	18.0
237.21263	25.0
243.80197	20.0
245.22878	36.0
246.31081	13.0
246.59592	18.0
247.16742	36.0
248.24409	39.0
249.18597	31.0
253.10394	23.0
255.15933	19.0
255.23932	23.0
259.16022	29.0
263.15674	42.0
263.2724	54.0
264.16879	31.0
269.18454	26.0
275.17715	24.0
277.18204	45.0
278.21603	32.0
283.20642	29.0
287.22894	15.0
288.21558	42.0
289.28833	307.0
290.29276	53.0
291.19608	72.0
305.21207	53.0
305.24045	31.0
307.29697	634.0
308.30246	79.0
315.26382	22.0
318.53226	18.0
319.22443	60.0
319.28735	19.0
320.26196	20.0
323.28091	28.0
325.2522	25.0
329.27753	36.0
333.23779	22.0
333.31055	16.0
347.25775	20.0
347.2977	40.0
371.32986	35.0
375.28546	26.0
376.29861	22.0
382.36096	17.0
385.34534	50.0
386.34683	28.0
389.29855	27.0
399.35751	60.0
400.37192	25.0
403.35791	64.0
404.36212	24.0
409.34198	25.0
417.28204	22.0
417.37939	210.0
418.36639	47.0
426.37024	25.0
427.3548	149.0
428.31937	23.0
428.35666	55.0
443.24997	31.0
443.29044	48.0
443.33054	69.0
443.38742	33.0
444.30994	34.0
444.37903	18.0
444.42264	33.0
445.24527	82.0
445.31042	118.0
445.3623	442.0
445.80869	37.0
446.36713	90.0
447.3815	104.0
449.36813	25.0
452.9415	12.0
985.22717	39.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HZO
PEPMASS=445.368225
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 10.0577; sirius atomic difference: 3C, 6H, -2O; buddy atomic difference: 3C, 6H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HZO
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HZO
SCANS=2063
ADDUCT=[M+H]+
EXACTMASS=444.360925097656
FORMULA=N/A
SPLASH=splash10-05n0-6953300000-d3de23357d63f83c0416
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
41.03942	180.7
43.01768	460.8
43.0541	428.2
43.07662	18.2
43.3986	47.8
44.05809	225.5
55.05375	234.1
57.03358	109.4
57.0702	3704.6
57.22102	31.1
67.05405	80.3
69.06998	1548.1
71.04842	228.8
71.08594	1423.0
71.1174	14.0
71.16727	13.0
71.59632	15.4
79.05165	25.4
81.06928	571.5
83.08601	2201.6
83.35815	30.5
83.38257	21.6
83.85004	46.0
85.1012	1093.9
85.22489	35.5
85.29604	10.7
85.5784	14.0
86.09715	158.1
86.11746	15.9
93.06719	334.0
93.10754	11.6
95.08418	149.0
95.21392	11.4
97.06197	49.6
97.10068	1321.8
97.13647	12.4
97.54123	21.0
99.04418	393.9
99.07964	318.9
107.08462	71.5
109.06471	510.9
109.09993	275.2
111.11657	853.2
111.52425	36.9
111.5573	18.5
111.66833	26.9
118.01006	33.1
119.08652	154.9
122.10145	24.8
123.0806	263.6
123.11652	476.6
123.24966	23.0
123.27281	17.4
123.72916	62.9
125.06003	191.1
125.09031	36.1
125.13065	194.7
127.04214	25.6
127.14799	121.6
131.08588	189.2
131.32745	28.8
132.05389	93.2
133.1004	176.4
135.07983	421.7
135.11505	39.9
135.44547	17.1
137.05952	4037.3
137.09465	357.9
137.13269	236.0
137.2634	56.6
137.62164	23.3
137.66246	10.1
138.05862	94.0
139.07599	883.9
142.07411	130.4
145.10104	149.0
145.14622	8.2
147.08327	139.9
147.1156	322.0
147.1524	8.0
149.0594	19.4
149.09482	513.5
149.13434	231.2
149.19305	7.3
151.07431	884.4
151.1111	175.9
151.14923	82.6
152.07588	88.4
157.10014	281.6
157.1329	10.0
159.08006	158.9
159.11554	77.3
161.09286	141.5
162.13736	150.2
162.19421	6.1
163.07681	99.8
163.11032	572.8
165.05486	214.2
165.0912	610.4
165.1265	186.2
165.17943	7.0
165.4209	28.4
167.07124	81.2
167.14783	24.4
169.19264	190.4
169.23782	6.2
171.08386	167.8
171.12721	13.0
173.09123	170.3
174.10255	26.9
175.07112	53.0
175.11002	471.3
175.15001	164.0
176.11818	81.0
177.08963	943.1
177.12746	112.5
177.16335	169.3
178.01422	70.1
178.0914	149.6
179.06927	57.1
179.10701	553.4
179.17778	150.5
181.0898	30.1
182.12764	40.4
184.07039	48.7
187.10562	93.0
187.14911	78.0
189.09061	39.0
189.12802	407.7
191.10509	297.3
191.1467	53.1
193.07976	79.1
193.12148	881.3
193.16782	18.6
193.52684	38.8
193.79053	25.1
193.91161	25.2
195.20656	149.6
199.14743	87.0
203.10245	123.2
203.14438	225.1
203.53925	68.7
205.119	280.7
205.15483	42.2
207.10013	263.6
207.13628	472.2
207.17056	111.4
207.42255	6.1
211.14732	158.2
212.08089	53.2
215.14119	271.2
217.11867	104.3
217.1516	52.5
217.1886	28.3
219.13838	285.5
219.16847	45.2
219.21455	132.6
221.11388	109.0
221.15398	1192.1
221.22165	236.7
221.28342	9.3
221.89809	48.3
222.15099	121.0
224.0768	35.6
225.16077	127.0
227.14247	9.3
227.1797	83.6
229.15408	164.2
230.16615	89.1
231.13799	303.0
231.19041	9.1
231.21182	25.9
233.15573	170.0
235.13487	413.3
235.16611	278.0
235.20587	21.1
235.84334	34.3
237.1593	249.7
237.22025	8.0
239.14452	101.3
241.15642	29.1
241.19168	148.0
241.2393	6.2
244.17387	87.4
245.15044	195.6
245.18771	170.1
247.20583	78.4
249.15178	173.3
249.18425	350.9
249.26524	50.2
249.40843	18.9
251.05286	46.1
251.2377	73.9
259.16251	122.0
259.20343	433.2
261.18295	127.4
261.21527	74.0
263.16205	266.4
263.20065	761.4
263.23654	273.0
263.28769	16.4
270.80069	28.7
273.22028	28.0
275.19687	70.9
276.20483	41.3
277.2179	506.0
277.32251	15.0
279.19043	46.2
283.20749	57.9
287.2059	88.1
287.23602	206.5
288.2341	37.4
291.18771	46.1
291.22833	729.2
291.25946	145.1
293.57278	186.5
293.62579	13.2
293.83243	120.3
295.20123	86.2
297.22028	127.1
301.21902	132.2
301.24966	76.7
303.23846	84.5
305.21057	209.0
305.24442	378.5
306.25394	61.3
307.10767	50.8
309.30527	101.0
310.80722	40.3
310.83621	31.9
315.26535	410.9
315.33157	10.3
316.23462	237.9
317.25122	7.0
317.28268	65.0
319.26498	460.5
319.33661	101.4
319.37613	6.5
325.28561	40.0
327.1459	66.1
327.6796	19.0
329.24731	135.7
329.28018	95.0
331.29901	84.9
333.2475	73.6
333.27893	210.9
343.26675	74.5
343.285	37.2
345.30612	107.5
345.35535	5.0
346.31097	43.8
346.45471	35.0
347.25735	91.2
347.29187	187.2
347.362	7.0
357.31104	115.8
357.3533	133.4
361.30905	59.2
370.37683	60.1
371.28714	33.0
371.33521	35.1
371.79742	13.8
372.33627	83.3
372.83679	59.0
373.30771	66.2
375.34177	31.0
376.05426	67.6
381.34586	56.9
385.28741	62.2
385.34561	1655.6
385.70386	31.2
386.33899	124.1
386.46228	107.4
388.13553	145.7
389.30475	118.0
399.31732	46.7
399.36197	857.7
399.99863	23.2
400.36505	59.1
401.35086	97.8
402.823	132.5
403.25806	141.8
403.35547	2028.6
404.07217	12.9
404.3558	66.0
407.07516	28.1
409.35162	39.8
417.37054	3000.2
417.73172	19.7
417.82404	22.1
417.85953	10.2
418.37262	292.1
418.50027	58.3
418.6846	7.0
419.59503	21.3
427.35574	492.9
427.46265	16.7
428.13004	32.1
428.36285	230.1
445.19165	15.0
445.36594	436.0
445.39679	333.8
445.79352	16.1
446.06415	40.2
446.31265	44.0
446.40448	15.1
497.95074	26.6
528.95776	101.0
562.28088	83.2
625.95563	46.0
645.56873	69.4
672.48615	16.4
748.95135	27.0
767.1264	23.0
1064.1947	56.7
1114.00427	12.5
1160.44543	256.3
1160.57397	14.3
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HZP
PEPMASS=445.368374
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 10.0579; sirius atomic difference: 3C, 6H, -2O; buddy atomic difference: 3C, 6H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HZP
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HZP
SCANS=2064
ADDUCT=[M+H]+
EXACTMASS=444.361073827491
FORMULA=N/A
SPLASH=splash10-000j-3921100000-6ac75f4c11c72a8b5bfb
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
71.08594	16749.1
71.92936	1379.2
79.05457	2948.4
81.07026	10678.6
83.01268	1816.2
83.08578	20411.8
85.10139	13266.8
85.42435	1352.4
91.05464	2528.4
93.07014	6234.5
95.08563	12572.6
97.02846	1322.8
97.06509	1876.3
97.1014	17060.4
99.04449	3315.9
105.06975	1534.3
107.08569	7342.8
109.06515	9005.6
109.10152	9015.9
111.04448	1392.1
111.08085	2334.6
111.11704	9956.7
116.48436	1439.5
119.08598	3047.7
121.1013	5688.4
123.04175	1967.0
123.08062	4347.2
123.11707	6227.9
125.05983	3532.3
125.13277	4580.0
127.03897	1911.7
129.74127	1332.4
131.08585	6150.3
133.10141	2715.3
135.08054	3318.0
135.11726	5548.4
137.05992	37170.8
137.09601	3741.1
137.13309	3311.7
139.07581	20311.1
145.10179	2427.1
147.11691	2077.2
149.05943	2590.6
149.09676	2962.3
149.13289	1752.9
151.07561	14821.9
151.11311	1652.3
153.0903	1888.1
157.10179	1754.7
159.11696	1611.3
161.09625	4483.0
163.07553	3169.6
163.11304	2563.0
163.14876	2682.2
165.05435	3366.0
165.09155	10822.1
167.07076	9313.9
169.08621	4239.0
171.11861	1988.2
173.13271	2253.3
175.11157	6791.3
177.09148	9390.3
177.16438	1833.0
179.10674	4209.6
181.60681	1708.5
189.12723	4933.5
191.10677	2371.1
193.08623	4135.8
193.12311	8617.4
203.14326	2269.6
205.12277	2184.5
207.10165	1905.6
207.12154	1577.5
207.13815	8547.5
217.16	1981.2
219.13928	2394.0
221.11832	1865.0
221.15385	6604.7
231.13806	2837.0
231.17525	1944.7
235.13205	1975.4
235.16985	4080.2
245.18976	2428.0
249.18573	4504.7
259.20407	2389.6
263.16626	1686.8
263.20187	4313.9
273.22177	2285.4
277.1842	2233.7
277.21704	4030.2
289.29166	1803.6
291.23279	4304.9
303.54169	1529.1
305.21295	2450.8
305.24832	3506.4
307.30002	3833.4
319.26529	1922.4
329.28616	1476.2
333.28082	2671.0
347.29694	2643.4
361.31055	1891.0
385.34708	9153.8
399.36362	6248.7
403.35733	4926.3
417.37402	15755.1
427.35989	4314.5
445.36737	14032.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HZQ
PEPMASS=445.368358
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 10.0579; sirius atomic difference: 3C, 6H, -2O; buddy atomic difference: 3C, 6H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HZQ
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HZQ
SCANS=2065
ADDUCT=[M+H]+
EXACTMASS=444.36105847
FORMULA=N/A
SPLASH=splash10-00kk-1865900000-52501271def3c17065dd
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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448.19492	37.0
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448.32874	30.0
448.37766	33.0
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449.19543	22.0
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459.71384	20.0
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478.32993	37.0
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508.70932	18.0
535.88287	20.0
632.05621	98.0
910.58368	38.0
1485.5437	16.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HZR
PEPMASS=445.368406
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 10.0579; sirius atomic difference: -2C, 6H, 2N; buddy atomic difference: 3C, 6H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HZR
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HZR
SCANS=2066
ADDUCT=[M+H]+
EXACTMASS=444.36110628
FORMULA=N/A
SPLASH=splash10-0002-1942500000-897d8b5c8af90755f08b
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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81.0694	68.0
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187.0321	25.0
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446.35144	22.0
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447.29318	121.0
447.3793	45.0
448.28574	24.0
448.4064	33.0
448.57465	14.0
450.35989	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HZS
PEPMASS=445.368576
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 10.0581; sirius atomic difference: 3C, 6H, -2O; buddy atomic difference: 3C, 6H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HZS
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HZS
SCANS=2067
ADDUCT=[M+H]+
EXACTMASS=444.361276049805
FORMULA=N/A
SPLASH=splash10-05tr-7963200000-083e486c004cc936d9bd
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
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43.03263	13.3
43.05431	794.8
43.0789	15.1
43.40958	9.6
55.05484	789.5
57.0697	3350.2
59.32278	8.1
60.73735	14.4
67.05469	391.8
67.08185	9.1
69.06989	1487.9
69.16891	21.1
71.08601	2179.4
71.25903	28.3
77.03793	11.9
79.05478	41.3
81.06908	462.2
81.08685	48.0
82.70589	8.5
83.01211	177.5
83.04695	71.1
83.0843	917.5
83.21743	39.2
85.10071	1252.3
85.13493	21.2
85.33363	44.5
86.10291	88.7
91.0554	118.7
93.06776	317.1
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95.37941	49.5
97.02627	95.5
97.10099	1231.2
97.14539	18.9
97.47247	38.0
97.53465	13.8
99.04474	284.1
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107.08317	196.4
109.0645	336.7
109.10068	320.3
109.1389	21.0
109.55638	70.6
109.67361	22.0
111.08028	14.1
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113.13129	53.5
119.08512	102.4
121.10137	36.5
123.07696	93.2
123.11559	524.4
125.05788	121.2
125.13092	174.2
127.0391	81.2
127.07533	238.6
127.12871	13.0
129.06604	159.1
131.08238	108.0
133.06194	44.1
133.09964	293.6
135.08034	582.1
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135.29381	17.0
137.05998	2763.8
137.09903	74.2
137.14459	16.4
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177.16547	226.0
178.12631	5.3
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191.10669	566.3
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207.20598	46.2
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213.1963	8.0
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216.14697	163.3
217.11876	78.2
219.16469	126.9
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221.1528	1535.7
221.2267	69.6
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250.01741	59.1
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255.19106	20.1
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277.21512	901.2
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289.29083	97.5
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384.33524	90.4
385.34552	2245.3
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696.52087	50.0
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767.37268	49.1
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806.43945	29.9
871.50702	29.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HZT
PEPMASS=445.368743
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 10.0582; sirius atomic difference: 3C, 6H, -2O; buddy atomic difference: 3C, 6H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HZT
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HZT
SCANS=2068
ADDUCT=[M+H]+
EXACTMASS=444.361442507742
FORMULA=N/A
SPLASH=splash10-00kr-3921100000-48006a46d4f98110611f
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
79.05491	4679.1
81.07062	40103.9
83.04968	6234.2
83.08622	94051.6
84.34202	2566.3
85.06583	3443.6
85.10184	49762.3
90.97741	4353.7
91.05418	4945.5
91.92243	5180.8
93.0705	21368.6
95.08619	41828.3
97.06532	3204.3
97.10175	88449.2
99.04474	6594.8
99.11739	3671.3
107.08601	21716.6
109.06516	13448.4
109.10158	27021.2
111.08096	10543.1
111.11036	5194.7
111.11734	62011.0
119.08582	6477.1
121.06558	7550.9
121.10143	17624.0
123.08081	14714.1
123.11718	24242.8
125.05991	5437.3
125.13289	28507.1
127.03947	3178.4
130.60574	2475.5
131.08577	9017.7
133.1019	5733.0
135.08058	15870.6
135.11723	21121.4
137.05997	93930.0
137.09625	8188.2
137.13269	6626.7
139.07553	97775.9
139.14819	4077.7
142.312	2861.0
145.10139	6194.3
147.11708	11815.1
149.05986	14762.7
149.09654	10975.5
149.13257	14168.3
151.06425	5646.5
151.07561	55196.9
151.14812	5762.4
153.09085	3552.0
153.16331	3029.5
157.10184	7065.9
159.11745	3678.7
161.09627	12392.9
161.13254	8955.7
163.07549	9705.5
163.11157	8960.7
163.14824	14937.3
165.05467	11685.8
165.09111	58231.9
165.12708	3549.7
165.16397	4824.0
167.07042	80700.0
167.14363	3939.1
169.08636	6005.5
171.11765	7721.9
173.13287	3807.6
175.11171	23541.6
175.14777	4810.7
177.09122	38821.5
177.12828	3788.8
177.16388	6153.5
179.10773	13728.6
181.08675	3396.5
185.13336	5965.6
189.0914	5252.9
189.12759	20663.2
191.10722	10759.2
191.14328	4129.1
191.17989	4859.3
193.0864	22312.9
193.10477	3423.5
193.12228	28532.0
195.10217	4198.7
199.11203	3375.2
203.10677	16590.9
203.14372	14542.7
205.1225	8674.2
207.10231	3768.7
207.13809	35654.8
213.12738	3415.3
217.12312	10026.8
217.15884	6515.9
219.13823	14541.9
221.11734	6922.2
221.15404	23139.5
231.13748	10921.1
231.17418	6138.5
235.13354	6024.7
235.16971	15236.9
245.18942	13489.2
247.16968	3235.1
249.14888	4788.3
249.18561	21288.5
255.17271	2909.0
259.20627	8460.7
263.16403	4467.6
263.20078	19542.0
271.53055	4059.7
273.18668	3906.1
273.2225	7701.1
277.18448	5209.6
277.21652	24774.5
287.23816	4717.6
289.28918	10282.3
291.19833	5544.1
291.23193	19290.0
301.21915	5642.1
301.25244	5934.2
305.21085	7702.9
305.24829	11954.9
307.29959	19590.5
315.26813	4479.8
319.22772	4252.6
319.26288	10801.2
329.28491	5442.4
333.24319	7061.6
333.2793	6499.1
347.25629	4688.8
347.2944	11860.8
359.02896	4531.0
385.34726	29496.5
389.30331	4562.6
398.12729	3015.2
399.36346	37840.8
403.35757	36661.4
417.37292	77673.7
427.35913	21548.6
445.36826	39393.4
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HZU
PEPMASS=445.369001
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 10.0585; sirius atomic difference: -2C, 6H, 2N; buddy atomic difference: 3C, 6H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HZU
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HZU
SCANS=2069
ADDUCT=[M+H]+
EXACTMASS=444.36170086
FORMULA=N/A
SPLASH=splash10-0002-0632900000-c5835e601dea40969eae
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
82.07001	30.0
85.1046	29.0
125.00041	45.0
125.06418	29.0
135.0786	24.0
137.0623	50.0
139.07364	62.0
148.07573	23.0
151.07321	63.0
163.08577	31.0
167.1082	24.0
171.11838	31.0
173.09148	46.0
174.13786	21.0
177.16249	26.0
178.09537	16.0
179.06589	19.0
179.11253	34.0
181.08282	24.0
184.07474	19.0
193.09227	26.0
193.12289	28.0
201.12807	29.0
203.10622	28.0
205.09305	59.0
205.12099	22.0
207.14345	53.0
209.22893	33.0
231.1299	21.0
235.16446	20.0
263.20505	24.0
275.17841	16.0
277.20978	20.0
278.21979	31.0
290.29565	30.0
299.05377	22.0
301.23361	26.0
315.20877	28.0
319.25745	17.0
329.27786	19.0
331.27713	16.0
347.28833	25.0
375.26672	20.0
385.32962	28.0
399.24316	23.0
399.36963	28.0
401.33279	36.0
417.31134	24.0
417.37186	67.0
418.37369	17.0
427.30649	28.0
427.35626	44.0
442.40015	21.0
443.30344	31.0
443.33029	46.0
444.29767	20.0
445.2421	207.0
445.31686	56.0
445.36157	91.0
445.40814	17.0
446.34497	43.0
446.38281	45.0
447.38019	112.0
450.19641	19.0
450.24582	24.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HZV
PEPMASS=445.369034
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 10.0585; sirius atomic difference: 3C, 6H, -2O; buddy atomic difference: 3C, 6H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HZV
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HZV
SCANS=2070
ADDUCT=[M+H]+
EXACTMASS=444.361733813477
FORMULA=N/A
SPLASH=splash10-05tr-6943300000-c93fa267eea1a8f40de5
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
43.01768	708.9
43.05427	605.6
43.21996	41.3
53.03901	137.3
55.05432	1114.8
55.08322	22.6
55.09431	9.0
57.03148	70.7
57.07031	7025.8
57.12051	9.1
57.1522	68.1
57.18361	30.0
57.45479	37.1
58.0723	234.8
58.10506	13.0
59.91802	10.2
64.45211	23.0
67.05347	363.2
67.07944	6.0
69.03395	204.2
69.06962	2794.1
69.36864	21.0
69.43806	47.3
71.08587	6962.5
71.20829	25.5
71.3467	49.7
71.39287	42.2
71.49995	27.2
71.54865	43.9
71.71981	36.0
73.04828	87.1
81.07011	1062.7
81.51635	40.2
83.08585	2623.6
83.12677	19.0
83.36376	28.3
83.72911	53.1
84.64953	27.6
85.06242	36.4
85.10131	1992.6
85.13453	22.6
85.25004	32.6
85.37256	9.1
89.45927	9.0
91.05553	305.3
93.0677	119.3
95.08517	983.2
96.08851	44.6
97.10099	2987.2
97.17098	53.5
97.32526	8.1
97.37292	36.0
97.41759	11.4
97.51418	22.2
97.52912	7.6
99.0424	676.6
99.11839	414.5
99.17244	5.0
101.09692	107.1
107.08353	368.3
107.12113	18.0
109.06268	292.7
109.10083	1454.2
109.18253	33.8
109.22565	34.1
111.11628	1121.2
111.33565	66.8
113.09721	237.7
115.1106	55.5
117.06779	113.2
119.08613	403.5
119.12361	13.0
121.09741	101.5
123.08046	645.3
123.11747	289.2
123.28042	19.2
125.05807	491.9
125.09812	231.5
125.132	1070.0
127.04025	463.5
127.08963	6.2
127.15204	13.1
127.33662	22.0
131.08713	485.1
132.4491	34.1
133.10097	458.2
135.04073	133.8
135.08139	1480.5
135.11726	308.8
137.03459	38.1
137.05975	9617.1
137.0945	493.9
137.13016	257.1
137.26778	13.9
137.29289	9.6
137.31163	26.3
137.38091	16.0
137.47102	69.3
137.62965	9.0
137.69533	8.4
137.89497	22.0
138.06091	236.4
139.07506	1449.4
139.14902	183.7
139.19131	10.1
139.3261	57.6
139.66475	19.1
141.05739	57.8
147.08009	112.1
147.11588	144.2
148.08774	27.8
149.09579	611.1
149.14859	6.1
149.75092	51.0
149.97047	5.1
150.09869	86.1
150.12906	39.7
151.07484	1531.2
151.11035	276.4
151.14835	367.3
151.45622	15.0
151.66171	13.0
152.83357	181.1
153.05457	161.5
153.12991	44.1
154.22923	8.0
155.06941	140.8
157.1013	245.7
157.15707	394.8
157.35222	6.6
159.07657	203.8
159.11853	287.6
159.29721	19.0
160.36861	42.4
161.0968	801.6
161.30492	5.2
162.10025	115.7
163.07306	607.2
163.11211	201.0
163.14555	117.8
163.64983	26.4
163.72162	104.4
165.09119	1312.9
165.12683	301.3
165.16263	404.2
167.07524	31.1
167.79317	6.0
171.11432	745.2
171.40466	33.1
171.57295	32.6
172.11797	241.2
172.15671	22.0
173.09659	393.4
173.12794	224.7
175.07507	301.8
175.11183	1233.0
175.1433	123.4
175.42075	25.4
176.11853	71.4
177.08989	1348.1
177.12598	633.6
177.15646	69.2
177.62814	27.4
179.06807	374.4
179.10545	873.9
179.14093	278.3
179.17709	301.6
180.1051	116.0
181.08943	357.2
181.11928	198.7
181.1922	114.4
185.09428	33.6
185.13342	336.6
185.19336	9.0
186.13637	73.9
187.10942	414.7
187.14104	35.3
188.12003	11.0
188.15341	11.1
188.41606	13.6
189.0887	222.6
189.12737	1557.5
190.16801	21.9
190.85818	20.4
191.01994	12.2
191.10565	586.3
191.14325	438.5
191.17825	129.2
193.08548	640.5
193.12242	2281.9
193.19577	81.4
193.408	33.1
193.62097	31.1
194.12282	380.9
194.4881	11.1
195.1024	131.3
195.13744	132.2
195.19955	133.8
195.23567	8.1
199.10521	64.2
201.12711	94.9
201.16234	69.9
202.13432	148.0
202.19156	7.0
202.41411	31.6
203.11182	244.7
203.14142	788.5
203.17693	287.1
203.39102	25.8
205.12158	206.4
205.15646	94.0
206.05707	22.2
207.09732	196.3
207.13768	3657.2
207.21391	105.7
207.29147	46.7
207.51218	21.5
207.62511	32.2
208.13716	124.4
208.2392	33.0
213.12613	362.4
217.12114	122.3
217.16122	159.2
219.1322	37.0
219.17604	275.2
219.20473	149.3
219.61484	49.3
220.13757	122.0
221.11836	434.3
221.1552	1706.2
221.66414	26.6
222.45477	12.2
227.18364	95.4
228.13994	96.4
228.94362	45.1
229.15968	127.2
229.19232	147.2
229.40173	89.5
230.17281	98.0
231.1387	138.0
231.17368	681.5
231.20624	165.3
231.46553	12.5
231.56593	16.4
231.75714	84.6
232.13737	45.1
233.15163	90.6
233.41493	56.5
235.13306	293.6
235.16695	1176.6
235.58981	39.1
235.71925	28.6
235.87112	53.4
235.92551	8.0
241.15671	137.3
245.14847	17.0
245.18892	200.7
245.25136	10.0
245.3985	50.3
245.99815	23.9
247.16498	210.4
249.14711	377.8
249.18393	1896.9
249.27133	14.4
249.30118	21.7
249.48454	48.0
250.15118	146.2
250.18658	77.4
251.19579	59.3
253.8821	15.8
255.20117	182.2
255.24841	10.4
255.53017	91.0
257.1514	149.3
257.18472	67.1
259.17413	203.6
259.20389	815.7
259.25473	42.6
260.10556	66.4
260.17084	58.1
261.25409	34.9
263.16641	369.6
263.19992	1511.3
263.27261	54.4
265.25009	120.2
272.17502	142.0
273.18146	318.7
273.22174	500.8
273.28323	11.2
274.82031	10.1
275.20047	69.1
275.27164	128.3
277.1803	562.1
277.21719	1481.6
277.28616	131.7
277.33441	8.2
277.49084	44.3
277.55853	24.1
277.5831	50.4
277.86133	54.3
278.21512	44.0
283.20212	16.0
284.20959	37.8
287.20303	157.6
287.23334	241.1
287.29581	9.2
287.69891	23.4
288.23969	30.0
291.19913	137.1
291.2283	784.2
291.26779	92.0
292.22601	75.5
292.30194	168.4
299.15793	147.1
301.21732	199.8
301.24927	502.3
301.30411	156.1
301.36472	9.2
303.26941	77.6
305.20947	295.6
305.24982	983.1
306.2446	74.9
307.29587	42.1
313.28156	88.2
315.23322	87.3
315.26746	600.2
315.3056	105.9
317.23849	67.1
317.28259	97.5
317.31946	79.6
317.43216	16.2
319.22418	182.0
319.26245	381.0
320.26334	126.1
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329.31516	179.9
330.23639	27.8
330.29144	75.0
333.24261	70.0
333.27768	326.6
333.92194	54.1
334.09979	10.2
339.5188	68.3
343.25494	102.5
343.2959	65.0
345.31204	239.9
345.37427	13.0
347.28839	287.4
347.32312	159.4
348.1496	21.9
348.29764	189.1
355.29749	166.9
356.34326	19.0
357.31305	331.7
357.40753	20.0
358.01208	150.7
358.05539	13.7
358.11945	21.6
358.32321	62.3
359.28995	26.1
359.34299	30.2
361.30585	643.4
361.44232	5.0
364.1449	13.0
367.33749	151.0
367.3923	8.1
371.30057	302.0
373.31049	106.8
375.29599	71.8
375.32428	160.0
375.35852	48.0
382.35101	51.0
383.04742	17.9
383.32895	165.9
384.34631	13.8
384.37964	58.5
385.34665	4000.3
385.55316	12.3
385.81271	26.2
385.96127	21.3
386.06549	32.4
386.29782	22.1
386.35031	673.3
386.40793	20.3
386.62598	23.4
386.66016	17.0
389.30594	228.2
391.29733	31.8
392.34665	40.1
397.34576	37.0
399.36066	2372.9
399.43503	33.1
399.54623	38.2
399.83371	14.3
399.92865	16.0
400.36053	184.2
401.03516	35.0
402.34106	41.7
403.35715	3533.5
403.78909	18.0
404.07724	13.1
404.36115	338.7
404.46881	11.2
404.72763	38.0
404.81607	27.2
409.3486	292.3
409.94943	11.0
413.37234	57.0
413.811	57.7
417.37308	6576.7
417.48367	79.9
417.63284	25.1
417.7662	46.6
417.80688	28.0
417.93088	8.4
417.97443	55.3
418.01907	35.0
418.07239	26.0
418.2005	31.1
418.24091	9.8
418.27206	60.5
418.29395	38.9
418.37677	675.4
418.55203	30.0
418.75528	18.1
427.35718	2019.7
427.45853	8.1
427.56122	15.1
428.16101	60.9
428.35962	199.1
428.75571	36.5
430.29807	13.0
433.21408	33.4
441.85886	19.0
445.36633	1317.6
445.48447	6.2
445.88849	15.0
445.98395	25.2
446.11615	39.0
446.29245	21.2
446.37036	427.0
446.4646	27.0
446.77747	41.7
449.82733	68.5
467.46811	49.0
479.33932	128.1
479.39355	9.1
519.40723	22.0
585.27704	60.3
612.01361	50.6
641.17651	18.0
800.8692	26.1
819.83643	27.6
927.42981	15.0
972.0567	18.0
982.16528	74.1
1151.52429	11.4
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HZW
PEPMASS=445.369034
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 10.0585; sirius atomic difference: 3C, 6H, -2O; buddy atomic difference: 3C, 6H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HZW
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HZW
SCANS=2071
ADDUCT=[M+H]+
EXACTMASS=444.361733813477
FORMULA=N/A
SPLASH=splash10-059i-7953200000-c8d01f8dae5ad2b5982a
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
41.50713	20.5
43.0181	616.9
43.05403	902.0
43.22255	41.6
43.528	7.1
55.05424	777.5
55.08881	11.0
57.07028	6135.6
57.15445	14.1
57.27827	23.2
57.39582	50.1
61.02813	99.9
67.05424	123.1
69.06958	1271.2
69.10234	15.1
71.08563	4766.5
71.11534	98.5
71.18772	53.6
71.47311	21.5
72.08914	234.4
73.04527	37.5
79.0534	82.9
81.06985	1317.4
81.09539	63.6
83.00909	19.6
83.08545	2301.2
83.20469	17.1
83.29353	29.2
83.42028	18.2
83.6982	13.2
84.08684	40.6
85.06442	44.2
85.10115	3387.6
86.10538	34.2
87.0802	204.9
87.11315	11.1
87.90079	53.5
92.74174	25.4
93.06882	63.8
95.08581	1157.1
96.9718	55.3
97.0853	177.1
97.09967	764.1
97.13449	11.6
97.14649	9.1
99.04403	364.1
99.07887	38.1
99.11668	135.3
106.0731	151.0
107.08504	242.1
109.06385	349.0
109.10038	551.3
109.14908	7.2
109.4042	46.5
111.07919	22.1
111.11681	1208.5
111.16788	14.6
111.65235	32.4
113.13318	243.2
114.13884	41.5
117.0713	160.1
119.08566	258.6
119.13216	6.8
121.10187	336.7
121.50673	12.0
122.63441	9.8
123.07834	246.8
123.1168	413.9
123.14901	22.7
123.32433	38.7
124.08475	34.3
125.05984	173.2
125.13215	205.2
126.06506	139.6
127.03838	132.1
127.14754	174.2
127.19527	8.0
129.12524	170.8
131.0838	257.3
132.30522	25.2
133.33147	37.1
134.10535	146.2
135.04054	75.5
135.08099	479.2
135.1188	141.5
137.0591	4947.9
137.09521	329.0
137.12949	43.3
137.19743	41.0
137.42564	18.0
137.57652	13.0
137.69075	22.3
139.07526	677.2
139.14877	444.4
140.07971	102.4
143.08432	93.0
143.37996	21.0
147.08003	19.3
149.09483	649.1
149.1299	66.0
151.07396	1538.0
151.73442	17.5
152.0813	77.1
154.12584	89.1
157.106	293.0
157.15878	199.1
157.20604	8.1
159.08195	175.5
159.11577	396.4
161.05721	214.0
161.09425	662.0
161.1297	186.8
162.09685	51.4
162.23386	16.2
163.07362	646.0
163.11046	439.8
163.26291	15.4
163.43623	37.4
164.07251	55.2
165.05453	54.4
165.09195	531.2
165.11693	118.0
165.28644	12.0
165.30463	23.1
167.06947	49.6
167.10797	24.3
168.07841	63.2
168.67964	23.0
171.11584	248.3
172.12398	51.7
173.09978	177.4
173.13235	591.0
173.18912	10.2
174.13579	48.8
175.07332	281.5
175.11147	913.3
175.15005	83.7
175.32863	45.4
175.50049	86.7
175.81216	43.5
176.11769	34.2
177.09088	901.3
177.12585	244.0
177.48631	58.2
179.06902	141.1
179.10478	975.0
179.1427	326.0
179.1796	106.1
179.22311	9.2
179.68845	21.7
179.77234	29.5
180.1115	85.0
181.11781	20.9
181.1618	73.3
184.12282	92.5
185.13228	37.0
187.11229	252.8
187.14095	107.0
187.17189	12.1
188.11597	104.9
189.09084	213.9
189.12619	1531.3
189.40091	45.5
189.836	30.3
191.10555	164.7
191.14322	227.8
191.24763	32.5
193.08496	185.2
193.12112	1470.3
193.19528	92.0
193.24883	153.1
193.7753	40.1
195.13579	53.0
195.20636	25.1
197.19449	48.3
199.10826	159.4
199.14287	55.2
199.74127	30.0
201.12659	235.0
203.1049	378.4
203.14232	518.3
203.17958	251.7
203.31068	16.7
203.56346	29.0
203.71745	72.0
204.14532	101.9
205.12152	352.4
205.15506	104.3
205.29874	5.1
207.09654	192.1
207.13737	1182.7
207.17673	61.0
207.21161	42.8
207.68739	41.0
209.1553	120.8
213.12971	49.1
213.16057	103.0
215.17618	176.0
215.21671	9.1
217.11984	36.5
217.15717	549.1
217.19255	166.3
218.12444	206.5
218.16258	16.9
218.18327	6.5
219.10216	175.2
219.13312	128.0
219.21065	230.4
221.15369	1832.4
221.85852	22.0
222.15524	91.5
223.39178	13.9
227.14912	61.0
227.1834	59.9
229.15887	307.7
230.88969	91.2
231.13986	370.6
231.17455	446.0
231.2043	124.3
231.48636	32.0
231.62953	54.8
231.75629	37.0
232.41635	50.8
233.15602	47.0
235.13229	188.8
235.16747	1086.0
235.23871	232.2
235.30275	10.0
235.53432	28.2
236.1698	112.9
241.15974	83.0
244.15175	58.1
245.15631	199.2
245.187	169.7
247.20448	256.8
249.15044	222.7
249.18323	963.5
249.21681	126.1
249.26053	81.3
250.18388	118.5
250.43588	52.5
252.38191	36.9
253.18721	105.1
255.17032	170.7
255.20906	48.1
257.22263	30.4
259.19803	207.5
259.32608	95.8
260.17075	146.0
260.20517	12.2
261.17374	87.6
261.2157	108.0
261.25015	78.1
263.16489	355.5
263.19986	894.7
263.2648	34.5
263.34338	21.0
263.83398	28.4
264.15109	22.8
265.155	140.1
265.21667	188.5
265.24881	102.0
265.30807	5.6
269.18387	98.3
270.23489	41.3
273.19141	70.2
273.21597	377.1
275.19388	146.5
277.17822	166.7
277.21555	844.2
277.65228	11.4
277.72302	20.5
277.7565	17.0
279.23639	17.0
285.25827	105.1
286.21246	11.6
287.1951	85.1
287.23041	261.1
291.19391	248.1
291.2319	563.7
291.30045	54.1
297.25424	122.4
299.23901	32.9
301.21503	77.3
301.25507	237.0
301.50339	76.1
302.00726	24.6
305.21664	81.8
305.24265	344.7
305.52426	20.4
315.22855	46.9
315.26526	58.0
316.2605	79.1
317.28162	22.7
317.32022	35.6
319.22476	93.5
319.26498	197.2
319.29266	185.9
319.3364	81.6
329.24484	18.8
329.28253	132.8
333.27594	250.7
334.23462	93.2
335.28943	83.0
337.82944	77.1
343.29898	84.1
345.31097	181.3
347.25793	22.2
347.29364	676.0
348.29529	63.3
354.62515	33.4
357.31595	215.5
357.3421	152.0
361.30685	272.4
361.34802	140.3
362.27594	99.2
367.33212	279.2
369.30704	123.8
371.28644	56.5
372.28561	69.1
373.30176	59.6
375.28418	67.0
375.32944	29.8
375.36172	154.5
380.21594	66.4
381.34805	104.5
383.32483	126.7
384.33585	151.9
385.285	43.0
385.34625	3320.9
385.55267	48.3
385.65533	25.2
385.90567	65.7
386.01202	82.6
386.0401	33.2
386.35254	294.5
386.46893	34.5
387.14163	26.6
399.28314	62.4
399.32355	27.3
399.3627	1562.1
400.36133	213.1
403.35583	1754.9
403.42709	39.3
404.09247	166.3
404.35822	207.6
407.85028	118.3
409.33679	12.2
412.80569	25.2
417.14844	15.6
417.37134	3421.9
417.4537	10.0
417.58887	33.3
417.66202	15.2
417.95111	21.0
418.0722	51.6
418.32098	12.2
418.3743	271.8
418.7265	17.0
419.0112	30.1
419.71014	36.2
427.35342	591.2
427.42322	19.8
427.55371	25.2
427.82892	67.7
428.09131	40.4
428.12909	31.2
428.36591	28.0
445.25388	47.8
445.36606	921.2
445.55042	9.0
446.36581	86.0
492.3389	18.1
550.84137	39.2
551.60974	8.2
584.18481	35.8
749.55109	35.3
830.01343	49.3
848.56036	24.6
891.09106	40.3
941.33722	12.2
1174.7439	16.1
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HZX
PEPMASS=445.369228
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 10.0587; sirius atomic difference: 3C, 6H, -2O; buddy atomic difference: 3C, 6H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HZX
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HZX
SCANS=2072
ADDUCT=[M+H]+
EXACTMASS=444.36192786
FORMULA=N/A
SPLASH=splash10-004j-0554900000-f07fa222093e6a3f2a08
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
79.05767	408.0
82.987	212.0
85.10473	256.0
86.06659	76.0
91.06132	292.0
95.05118	568.0
95.08813	364.0
96.0858	228.0
97.09983	236.0
99.08054	192.0
101.55949	20.0
104.72924	20.0
105.85118	20.0
107.04696	200.0
107.086	384.0
107.43812	52.0
108.09232	176.0
108.2081	20.0
109.10265	588.0
110.11304	276.0
112.89838	20.0
113.06319	144.0
113.10125	188.0
113.14777	196.0
113.81274	20.0
116.41059	20.0
119.08213	184.0
120.0866	228.0
121.10577	480.0
123.0467	164.0
123.11777	396.0
124.07648	104.0
124.12057	216.0
125.10164	256.0
125.13499	208.0
126.58019	20.0
127.14894	172.0
129.12926	184.0
129.84184	20.0
131.08391	148.0
131.75165	40.0
132.11472	20.0
133.0968	168.0
133.39513	20.0
133.88924	80.0
135.11496	176.0
136.01389	20.0
136.07881	192.0
136.26672	40.0
137.13602	664.0
138.06648	176.0
139.09621	140.0
139.11496	280.0
139.14545	236.0
142.15616	236.0
143.10585	204.0
144.08733	260.0
145.10277	392.0
147.11624	704.0
147.64554	68.0
149.1373	264.0
151.12494	160.0
151.14937	224.0
153.09207	172.0
154.0743	136.0
154.13106	224.0
155.73949	20.0
156.04976	20.0
157.10039	272.0
158.10028	224.0
159.07164	140.0
159.11626	196.0
160.11891	260.0
161.09685	392.0
161.13556	232.0
163.11372	236.0
163.14769	200.0
163.64481	56.0
164.62282	20.0
165.07204	212.0
165.09503	260.0
165.16656	236.0
166.15935	132.0
166.40802	20.0
166.79805	20.0
167.01636	240.0
167.95284	20.0
168.07138	284.0
168.09457	168.0
169.10286	284.0
169.44528	100.0
171.12111	144.0
172.2464	20.0
172.99864	220.0
173.0999	732.0
173.13202	68.0
173.61627	64.0
174.10286	252.0
175.11052	664.0
175.1467	592.0
175.43629	60.0
176.1176	148.0
176.15324	204.0
177.12932	228.0
177.16809	200.0
178.59169	44.0
179.05957	160.0
179.1048	184.0
179.18497	224.0
181.09773	260.0
181.12181	200.0
183.11783	244.0
183.49464	20.0
185.13545	204.0
187.07469	172.0
187.1109	228.0
187.89674	20.0
188.15169	192.0
188.50766	20.0
189.12798	100.0
190.13483	216.0
191.10515	968.0
191.17003	296.0
192.0947	176.0
192.114	248.0
193.19116	232.0
195.11502	272.0
195.40698	20.0
196.13574	232.0
197.13931	180.0
199.12434	256.0
199.14853	452.0
201.12872	236.0
201.16875	500.0
202.90292	20.0
203.14026	188.0
203.18172	304.0
203.41013	20.0
205.12341	164.0
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206.19536	160.0
207.13562	148.0
207.43329	80.0
207.45332	92.0
208.0694	88.0
208.12389	144.0
209.13176	240.0
210.13919	220.0
212.12224	148.0
212.14973	256.0
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213.15988	332.0
214.13492	184.0
214.16402	180.0
215.15431	240.0
215.1843	328.0
216.14983	248.0
216.34277	20.0
217.12419	464.0
217.15508	128.0
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218.15067	20.0
221.23575	200.0
222.13557	192.0
222.22151	160.0
223.12901	140.0
223.15205	220.0
224.08649	208.0
224.47948	76.0
225.22473	168.0
225.35901	68.0
226.16711	192.0
227.1412	192.0
228.19106	112.0
229.15694	472.0
229.19217	172.0
229.66794	20.0
230.20453	216.0
230.31313	76.0
231.1375	152.0
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231.20702	244.0
233.15782	172.0
235.17778	176.0
235.24306	152.0
236.16016	184.0
236.92487	20.0
237.09932	88.0
237.1673	372.0
237.25851	20.0
238.17499	152.0
239.17664	316.0
240.18263	148.0
241.16338	212.0
241.18405	172.0
242.19252	136.0
245.15222	288.0
245.18413	204.0
245.22339	204.0
246.15942	180.0
247.17416	188.0
247.24294	436.0
248.25989	236.0
248.66727	20.0
249.25557	480.0
249.69656	132.0
250.03595	44.0
250.16667	176.0
253.19568	428.0
255.17589	124.0
256.51849	92.0
257.19714	88.0
257.22263	184.0
258.16406	224.0
259.18402	96.0
259.21924	212.0
259.24066	280.0
260.20279	160.0
261.18497	232.0
261.25568	280.0
262.18192	120.0
263.1098	316.0
263.23233	132.0
265.90973	104.0
267.16904	236.0
267.20804	208.0
267.26328	128.0
268.17712	144.0
269.15488	188.0
269.19324	340.0
269.22336	108.0
270.19193	108.0
271.16769	200.0
273.18658	376.0
273.25934	136.0
275.15646	192.0
275.20264	176.0
275.2818	224.0
276.1962	52.0
277.1055	184.0
278.43744	88.0
279.20758	276.0
281.21063	192.0
281.22064	104.0
283.20465	56.0
285.25919	160.0
287.20117	980.0
288.00897	68.0
288.19846	280.0
289.20792	288.0
289.25186	220.0
290.21625	76.0
293.22122	180.0
293.25867	232.0
295.17505	180.0
295.23105	116.0
297.22449	236.0
297.26218	332.0
297.87604	20.0
299.27167	176.0
300.2103	200.0
301.21747	224.0
301.2894	160.0
302.26328	204.0
302.3082	128.0
303.22485	324.0
303.25949	44.0
307.26773	176.0
309.22229	200.0
309.25232	176.0
311.155	188.0
311.23917	204.0
311.66721	68.0
313.22391	224.0
313.24854	180.0
314.24506	192.0
314.92557	20.0
315.2338	640.0
315.26804	176.0
315.3067	112.0
317.25476	156.0
317.54874	20.0
318.22571	100.0
318.53433	20.0
321.26508	276.0
321.29358	164.0
323.25287	160.0
323.27789	184.0
325.24863	172.0
325.27188	260.0
325.41174	220.0
327.05627	20.0
327.30078	204.0
328.3266	172.0
329.24783	328.0
329.28189	140.0
330.10849	20.0
331.25449	212.0
332.29736	72.0
335.04996	20.0
336.28104	240.0
336.89011	20.0
339.21112	148.0
340.27917	224.0
341.28299	204.0
342.80145	184.0
343.27274	172.0
345.27197	100.0
347.29926	364.0
348.33365	280.0
351.29333	88.0
353.27536	188.0
353.31949	160.0
354.09717	20.0
354.31042	180.0
355.17535	20.0
355.28403	256.0
355.31775	140.0
356.28522	80.0
356.74316	124.0
357.35135	208.0
359.29349	140.0
361.60715	20.0
365.32355	232.0
365.36697	56.0
366.32489	152.0
366.76669	20.0
367.19324	128.0
367.30753	200.0
367.33801	132.0
369.27231	220.0
369.31433	160.0
369.36017	188.0
371.29596	220.0
372.2926	196.0
372.36166	20.0
374.39374	168.0
378.36624	48.0
379.56595	20.0
380.32935	236.0
381.30838	228.0
381.35355	204.0
382.35193	136.0
383.32718	160.0
383.702	20.0
385.34708	152.0
386.35068	120.0
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HZY
PEPMASS=445.369466
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 10.059; sirius atomic difference: -2C, 6H, 2N; buddy atomic difference: 3C, 6H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HZY
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HZY
SCANS=2073
ADDUCT=[M+H]+
EXACTMASS=444.3621664
FORMULA=N/A
SPLASH=splash10-00p1-1932400000-5f0615cd474304de2538
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009HZZ
PEPMASS=445.384121
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 10.0736; sirius atomic difference: -5C, 6H, 1B, 5N, -1O; buddy atomic difference: 7C, 6H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009HZZ
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009HZZ
SCANS=2074
ADDUCT=[M+H]+
EXACTMASS=444.37682132
FORMULA=N/A
SPLASH=splash10-0005-0974600000-5edbe6823016cab588a3
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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783.74182	42.0
982.60449	27.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009I00
PEPMASS=445.414229
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 10.1037; sirius atomic difference: -6C, 6H, 10N, -4O; buddy atomic difference: 3C, 10H, 2N, -4O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
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447.41302	24.0
447.75842	17.0
449.43097	33.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009I01
PEPMASS=446.330303
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 11.0198; sirius atomic difference: 1H, 3N, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009I01
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009I01
SCANS=2076
ADDUCT=[M+H]+
EXACTMASS=445.32300309
FORMULA=N/A
SPLASH=splash10-0002-1656900000-d78fb971b4147efefe70
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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497.1333	18.0
545.26147	18.0
575.91132	25.0
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1238.33972	24.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009I02
PEPMASS=446.348132
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 11.0376) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009I02
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009I02
SCANS=2077
ADDUCT=[M+H]+
EXACTMASS=445.340832024202
FORMULA=N/A
SPLASH=splash10-0pwa-3941000000-f1226bde40e6445c4e47
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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446.32687	11099.7
446.39008	8224.8
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009I03
PEPMASS=446.345245
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 11.0347; sirius atomic difference: -2C, 6H, 1N, -1O, 1P) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009I03
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009I03
SCANS=2078
ADDUCT=[M+H]+
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FORMULA=N/A
SPLASH=splash10-0uxr-0793200000-e8dc3969fb1c594f140c
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Orbitrap Fusion
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255.19269	1285.7
259.18738	18869.2
259.20523	663.8
260.09024	672.4
262.2634	616.0
263.19852	1828.8
273.20407	27555.4
277.21414	766.0
277.25131	799.4
279.57578	512.3
285.74191	653.6
287.21796	2227.8
287.23624	1003.3
295.22409	741.6
298.18466	719.3
299.89209	806.6
305.24609	9605.6
308.43494	685.0
315.22812	776.3
319.25974	2740.5
321.27521	980.6
329.28076	1487.2
333.23926	6944.5
337.26953	5601.7
341.26553	1545.9
344.96429	752.4
347.25626	1368.0
347.29129	6796.7
351.28629	1879.2
353.30295	3185.2
355.28259	980.3
361.30841	2676.1
365.26709	5897.2
369.2981	3011.6
371.71173	695.5
379.28198	671.2
379.31723	8446.6
397.29254	1561.5
402.61298	716.4
405.23669	860.9
405.29327	4657.2
411.34442	2113.5
415.30032	17366.8
429.31787	7125.2
433.02905	647.0
442.85928	754.4
446.29147	6191.9
446.32693	8807.8
451.3812	655.4
452.9194	616.3
456.548	715.7
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009I04
PEPMASS=446.345466
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 11.035; sirius atomic difference: 1C, 3H, 2N, -2O; buddy atomic difference: -2C, 5H, 1N, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009I04
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009I04
SCANS=2079
ADDUCT=[M+H]+
EXACTMASS=445.338165932599
FORMULA=N/A
SPLASH=splash10-002b-3925000000-9348648f499977f22853
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive Plus
IONIZATION=ESI
CHROMATOGRAPHY=LC
55.05431	13118.4
57.06978	14792.6
59.04911	1879.5
67.05394	22498.3
69.03358	2630.8
69.06954	32483.7
71.04873	4817.7
71.08517	12664.2
73.04626	3840.5
74.31329	2500.0
74.31761	2598.5
79.05386	7883.9
81.06941	57389.4
82.07288	2565.5
83.04831	7630.8
83.08501	34554.9
85.06422	14187.5
85.10062	7935.1
86.00211	2061.4
89.059	2807.5
91.05325	3859.0
91.20642	1942.9
93.0694	22004.6
95.04855	3031.0
95.08501	58537.8
97.06442	18706.6
97.10064	28336.3
97.31902	1923.5
99.04381	2727.0
99.07975	13514.2
101.05908	4112.7
103.43243	2084.9
105.06931	13491.9
107.08508	26830.9
109.06409	3114.5
109.10056	46641.8
110.10383	4311.4
111.04379	10090.2
111.0799	23568.4
111.11607	19036.8
113.05862	3310.0
113.09563	3434.6
115.03824	2616.0
115.07459	12944.2
117.06927	9039.1
119.08488	22217.2
121.10047	45824.4
123.07981	10634.8
123.116	28535.7
124.11935	3017.5
125.05906	9404.1
125.09553	22498.6
125.13172	3690.2
127.07442	3946.8
127.11153	3242.5
129.05389	3191.2
129.06876	2950.0
129.0898	17920.0
131.08498	23398.9
133.06371	2324.7
133.10066	21943.1
134.10333	2271.8
135.07965	10204.2
135.11597	31912.2
137.05933	2688.5
137.09525	15581.9
137.13167	11826.1
139.07472	3704.1
139.11108	12148.7
141.09042	3352.2
141.12656	2160.9
143.0696	16389.8
143.08577	2510.8
143.10588	5082.8
145.10039	19518.9
147.07971	2229.8
147.11598	15378.3
149.09534	13410.9
149.13168	26164.8
151.07353	2445.9
151.11084	9289.5
151.14719	5093.3
153.09001	3992.7
153.12627	9275.9
155.10573	10341.4
157.08487	8039.0
157.09995	2943.2
157.12134	3680.2
159.1033	2273.3
159.11584	17307.3
161.08096	3754.0
161.0945	4536.6
161.13155	13937.6
163.11044	12322.6
163.14723	18388.6
165.12643	11133.3
165.16151	2203.6
167.05496	3096.5
167.1057	3786.5
167.14212	8844.1
171.10086	2905.6
171.11546	12327.5
171.13739	4967.1
173.1317	21664.0
175.09673	5703.6
175.11063	8441.3
175.14734	13039.2
177.12617	11873.4
177.16307	11685.3
179.10603	2449.9
179.14185	8765.9
180.25084	2027.9
181.10078	2311.9
181.12077	3265.5
181.15736	10639.1
183.1152	2798.2
183.1382	1980.4
183.1739	2492.8
185.13144	9555.8
185.15218	9986.6
187.11084	2358.2
187.13232	2998.4
187.14694	18372.6
189.11098	17162.1
189.1268	8349.7
189.16272	9119.7
191.14227	16333.6
191.17796	4553.1
193.12106	3022.7
193.15904	2859.8
195.13692	4886.3
195.17404	3998.9
197.13148	10167.6
197.15215	2945.6
199.09503	5109.7
199.14711	17050.4
199.16745	8406.2
201.12666	2752.1
201.16336	4717.3
203.12636	29167.0
203.14284	7689.7
203.1776	4784.4
205.15692	7769.2
207.13686	4874.8
209.15271	8037.1
211.14709	3146.9
211.16699	3931.5
213.14499	2467.0
213.1633	9138.0
213.18239	5502.0
215.14182	9627.6
217.14099	8788.0
217.15891	4898.9
217.19281	2506.1
219.17261	3648.4
221.15152	9630.5
223.16817	9243.1
227.20088	3776.4
229.1564	2684.7
231.15762	10043.8
233.15257	4288.8
235.07422	11376.2
235.1678	12647.1
237.18323	9084.5
237.21928	2236.0
245.17334	2861.9
247.16743	4596.5
249.18341	20726.8
259.24045	3324.6
263.19977	9393.6
265.17868	2885.4
265.21375	2590.8
269.22379	4312.1
277.21378	2356.1
279.20959	11024.4
281.09183	2182.1
287.23453	11951.8
291.23059	11479.4
297.21991	58606.7
305.24582	40111.5
315.23022	125975.4
319.26157	21156.7
319.2963	3391.2
323.25644	3038.5
329.2453	64480.8
329.28351	3338.5
333.24023	51453.7
337.27234	22479.9
347.25592	147885.0
347.29102	9806.0
355.28586	2467.1
360.02661	4004.8
361.30554	2834.7
365.26529	35642.8
365.2988	2309.7
369.29727	11145.3
379.28058	68069.4
379.31961	8895.9
386.30457	2610.7
397.28357	3976.9
415.3035	40763.7
428.31631	2867.9
446.20432	2523.6
446.23309	2591.3
446.28256	26630.5
447.08951	21791.1
447.30161	3812.7
457.51373	2271.7
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009I05
PEPMASS=446.347501
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 11.037; sirius atomic difference: -2C, 6H, 1N, -1O, 1P; buddy atomic difference: -2C, 5H, 1N, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009I05
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009I05
SCANS=2080
ADDUCT=[M+H]+
EXACTMASS=445.340201408985
FORMULA=N/A
SPLASH=splash10-0g12-3930000000-9f1ebe6a503f9d916e3a
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
79.05446	13767.1
81.07004	30095.2
82.32904	1798.5
83.0494	5473.4
83.0857	48112.2
85.06497	7564.2
85.1016	2182.5
91.0542	3686.6
93.06992	21603.0
94.52455	1864.6
95.04928	3710.2
95.08556	38856.8
96.08891	2536.9
97.06495	19229.9
97.1012	44600.9
99.04369	4123.9
99.08031	5096.6
101.05978	7372.8
105.07	3812.1
107.08553	37475.5
109.06476	4982.4
109.10123	18043.4
111.0447	3560.2
111.08047	38278.5
111.11678	10689.4
113.06004	3393.3
113.09632	3905.4
115.07554	8947.7
117.06982	2879.7
119.08561	5124.0
121.10126	45360.3
121.10995	2537.2
123.08046	4421.0
123.11682	9527.6
125.09618	55736.3
127.07529	2902.9
129.05444	3869.7
129.09099	9829.5
131.08565	5991.9
133.1012	7421.2
135.08038	13778.2
135.11685	32483.0
137.09621	5422.8
137.13184	4654.6
139.0752	18177.0
139.11185	35656.0
141.09122	2928.6
143.07034	7354.5
143.10687	13074.2
145.1012	7090.9
147.11687	5472.6
149.09647	5129.0
149.1326	18468.8
151.07561	2425.9
151.11165	2830.1
151.14853	2456.1
153.09108	15543.6
153.12738	22365.7
155.10645	2350.2
157.086	17336.6
157.12286	10480.9
159.11729	5262.1
161.08086	3771.1
161.13281	4986.3
163.1118	6060.4
163.14844	12483.3
165.12755	3382.8
167.10666	3628.7
167.1431	9235.5
171.10098	5591.4
171.13818	6996.2
173.13327	5888.5
173.18297	1976.4
175.09731	5424.5
175.14758	3577.3
177.12801	2658.2
177.16389	9880.6
181.12306	4193.7
181.15884	7423.0
185.11745	4257.9
185.15344	5318.5
187.14796	3537.5
189.09468	3273.7
189.11212	63472.5
189.16446	3628.9
191.18002	5843.2
195.13765	2408.2
195.17474	6129.5
199.13188	2331.1
199.1684	3445.0
203.12781	72690.5
203.18018	2310.5
205.15761	2484.0
209.15315	2659.3
209.19087	3690.4
213.18521	2897.2
217.14362	55936.1
223.16925	2151.9
231.15897	32539.1
241.12071	2201.8
245.17398	19252.1
251.19879	2121.4
259.18985	22182.3
263.20084	7465.9
263.23547	1889.1
265.21539	2419.7
273.20529	20158.3
277.21823	4853.6
287.22296	7925.6
291.23068	12160.3
295.22852	3482.5
305.24762	11047.3
309.24307	3746.4
319.26224	3173.8
323.25729	3531.0
329.28122	3974.8
337.20786	2266.5
337.27353	6627.3
347.29651	14510.8
355.2879	2271.9
361.30862	8005.3
365.26614	3082.9
369.29517	1903.2
379.31979	18766.8
405.29675	16155.9
409.75189	2419.6
415.30539	8213.7
428.36353	9425.7
429.31769	2513.3
446.25745	2161.2
446.33084	6583.6
447.34604	2762.2
473.08728	2678.4
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009I06
PEPMASS=446.347736
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 11.0372; sirius atomic difference: -2C, 6H, 1N, -1O, 1P) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009I06
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009I06
SCANS=2081
ADDUCT=[M+H]+
EXACTMASS=445.340435612759
FORMULA=N/A
SPLASH=splash10-055b-3915000000-5caed97c6726020c587a
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
79.05431	4801.8
81.07008	19859.2
83.04985	2384.2
83.08567	17543.2
85.06538	3125.7
91.05421	2294.5
91.48853	2695.1
91.89114	2841.8
93.07008	7603.6
94.25291	2688.6
95.08557	26403.7
97.06498	5370.5
97.10109	12230.0
107.08566	10266.7
109.1012	17307.4
111.04362	4804.5
111.08064	14622.7
111.11678	2903.5
112.17914	2364.7
115.07555	7921.1
119.08569	5577.7
121.10108	15832.1
123.08092	3911.2
123.11687	5756.5
125.09624	9393.0
129.05466	2987.5
129.09119	7560.6
131.08582	3585.9
133.1013	6846.7
135.1165	15621.8
136.3627	3412.1
137.05949	2444.9
137.13242	3419.4
139.07585	7605.4
139.11203	5631.8
143.07011	18681.0
143.1069	7693.2
147.11673	3004.4
149.09528	3207.9
149.13283	10768.0
151.1123	3218.5
157.08611	8680.9
161.08138	8326.3
161.1328	5237.1
163.14806	3760.5
167.14212	2690.5
171.10132	3130.0
175.09711	3939.6
189.1123	22136.9
203.12828	5379.3
207.29366	3274.2
217.14243	3062.7
235.20531	2871.0
259.19061	3383.9
271.22845	3115.4
273.20563	5390.8
287.21854	3538.0
305.24716	22433.9
321.28027	4033.0
329.284	6985.7
333.24203	26444.3
347.29468	45011.5
353.30615	8865.5
361.30978	6950.0
365.26712	13129.6
379.3223	37373.9
408.198	2893.0
411.34332	3395.4
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009I07
PEPMASS=446.34876
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 11.0383; sirius atomic difference: -3C, 1B, 3F, 2N, -3O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009I07
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009I07
SCANS=2082
ADDUCT=[M+H]+
EXACTMASS=445.341460209181
FORMULA=N/A
SPLASH=splash10-0ac0-4924100000-72bd7fd95cfdf899cdf0
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive HF-X
IONIZATION=ESI
CHROMATOGRAPHY=LC
52.56415	5397.2
53.27278	5316.5
55.0551	12899.7
57.07072	25068.4
67.05501	22875.0
69.07057	45113.8
70.42062	6053.6
71.04985	13354.4
71.08627	11954.1
73.0475	30650.3
75.10684	5859.7
76.63371	6812.5
76.72385	6044.4
79.05491	9434.3
81.07051	60331.6
83.04971	6782.5
83.08615	49802.2
85.06544	15693.1
85.10193	9540.2
91.05789	14674.3
93.07053	18680.2
95.08613	68912.9
97.06541	25036.0
97.10139	28699.7
99.04482	9687.7
99.08102	14807.5
101.06018	11968.6
102.27819	6077.4
105.07044	7920.1
107.08576	33050.1
109.06528	6528.3
109.10158	65675.6
111.04441	14517.3
111.08081	26108.5
111.11739	21713.6
113.0602	9367.4
115.07575	16400.3
115.67107	6083.0
119.08599	22770.5
121.10142	49254.4
123.08083	18200.0
123.11718	45504.0
125.0603	31387.2
125.09647	18144.5
129.09122	38174.9
131.08582	14457.1
132.77937	6694.5
133.10143	20386.7
135.08098	12964.0
135.117	48111.2
137.09639	16578.4
137.13268	30512.0
137.88226	7347.7
138.13689	7156.5
139.0757	19362.3
139.11224	13375.8
141.09172	8645.9
143.07069	27099.9
143.10716	9702.8
145.10147	10170.5
147.11687	21094.6
149.04514	16109.5
149.09644	6702.3
149.13266	28846.3
151.07556	10614.9
151.11214	11043.6
151.14786	12327.1
153.09151	6862.3
153.12799	10194.1
157.08604	17786.5
158.86409	5901.0
159.11728	15500.9
161.13255	16576.7
163.11183	7496.1
163.14809	15218.8
165.09096	9451.6
165.1637	10416.8
167.05571	9977.3
167.07053	18651.3
167.14371	8790.2
171.10191	9509.6
171.11742	12596.7
173.09599	6947.0
173.13292	13689.2
175.09676	14383.1
175.14816	10418.4
179.10698	8762.9
179.14326	7391.3
187.13313	8393.9
189.11235	37210.0
191.17958	15332.8
201.16354	9801.2
203.1282	14488.3
203.17981	8134.7
207.13857	8073.9
209.1833	19349.3
213.18506	8377.5
215.1644	18248.6
215.17996	9168.0
217.14363	7186.3
231.1602	6673.7
243.1597	11079.4
243.19594	8615.6
257.17493	73114.9
263.02469	6845.2
269.22653	7636.6
287.18539	18786.8
287.22101	11967.2
288.69305	6616.4
298.90231	5959.7
301.23743	16970.3
305.24695	43507.4
317.28354	6780.0
318.28857	10771.8
327.26691	8372.8
329.28568	7151.3
333.24231	34692.8
334.24701	7714.8
336.29758	8817.9
337.27536	9974.9
341.01855	8293.1
345.27924	18462.9
346.28247	19102.2
347.29504	18980.6
349.30994	13700.8
350.31339	10317.4
351.29053	8243.5
353.30484	21175.0
359.02896	39894.2
359.2951	11484.0
360.02716	10028.0
363.28906	36703.8
364.29254	35706.2
365.26868	23339.6
365.29428	9145.6
377.30582	10470.8
379.28464	10279.6
379.32092	14775.7
387.28668	6220.2
395.31635	32019.3
395.6142	6349.0
396.31927	21676.9
400.41382	6290.3
402.94254	6135.9
428.35471	14112.1
445.29288	34374.2
445.32889	32519.3
445.36404	12225.4
446.29822	7157.2
446.3313	13702.6
446.3663	16592.5
447.27994	10173.8
447.30951	43299.9
447.34555	36909.2
447.38004	10530.5
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009I08
PEPMASS=446.348711
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 11.0382; sirius atomic difference: -2C, 6H, 1F, 3N, -4O, 1S) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009I08
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009I08
SCANS=2083
ADDUCT=[M+H]+
EXACTMASS=445.341410881623
FORMULA=N/A
SPLASH=splash10-007t-3921100000-8d857caaaf0e15aba305
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive HF-X
IONIZATION=ESI
CHROMATOGRAPHY=LC
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55.05506	28782.2
57.07058	49069.5
63.41343	5827.6
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83.0498	11230.1
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110.10463	7837.0
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111.08083	66096.8
111.11732	32055.9
113.06007	53976.3
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125.09638	44943.8
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134.0713	19704.3
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136.11996	8879.0
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137.1326	16574.2
139.07541	51962.2
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143.07056	18892.4
143.10683	26082.3
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149.09601	9827.6
149.1326	37040.5
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153.09093	12337.6
153.1275	22676.3
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159.117	13575.6
159.72023	8185.5
161.09593	7331.6
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165.1277	16879.8
167.0556	13307.5
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171.10184	30939.6
171.11673	7406.2
171.13814	12680.3
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175.09641	16557.8
175.14815	22533.5
177.16409	20110.0
179.10651	8120.8
179.14314	14231.0
181.15828	10668.3
185.11714	12762.4
185.1326	9796.7
187.11137	8077.5
187.13336	7983.2
189.11224	147945.2
189.16388	11907.4
190.11574	18843.9
191.10742	6991.2
191.17921	9363.1
193.15897	8159.2
195.1162	8193.4
199.14832	9620.3
203.12782	43863.2
207.13774	9786.2
209.77148	9993.2
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210.75375	11490.5
215.16519	8264.2
216.16765	7302.7
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223.13237	6794.0
225.0432	9669.4
231.15892	8832.9
235.20541	43717.8
236.2083	8641.1
253.14293	6539.7
253.21571	39321.4
257.17493	27210.3
259.19067	8925.4
263.23645	7459.7
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272.22968	14691.6
273.20554	11569.2
277.21655	7740.7
277.25388	7398.5
285.24197	41209.8
287.22202	21517.3
287.23804	7239.9
294.04102	6821.0
303.43427	12626.0
305.24753	50663.8
306.24997	9106.2
317.24725	10443.4
319.26175	8062.6
329.2836	9562.4
335.29437	13473.9
336.29819	12541.1
337.2735	40831.3
346.28311	13170.1
347.29492	24222.0
349.3093	8705.7
350.31238	14548.2
359.02686	51403.7
359.2933	8661.6
360.02927	10394.9
361.31009	9837.5
363.2887	10757.1
364.29282	7188.4
369.30029	13402.2
378.31036	8572.9
379.32147	28042.3
396.32053	11808.1
415.30475	9070.8
429.33908	7125.0
445.29614	46226.9
445.32562	53201.6
445.3653	9789.6
446.29947	12548.1
446.33093	32344.8
446.36569	15684.9
446.39835	15931.7
447.27554	11591.3
447.30896	84322.5
447.34631	47531.8
447.37994	8996.7
448.3092	13861.0
448.34604	10210.3
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009I09
PEPMASS=446.350395
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 11.0399) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009I09
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009I09
SCANS=2084
ADDUCT=[M+H]+
EXACTMASS=445.34309512
FORMULA=N/A
SPLASH=splash10-0006-5943500000-209393bb9939747f05a9
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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81.06557	24.0
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85.09924	27.0
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136.07535	29.0
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157.07486	27.0
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403.36414	22.0
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430.33627	20.0
431.36255	93.0
443.27112	15.0
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443.37408	52.0
444.22681	33.0
444.32101	46.0
444.39728	26.0
444.74692	16.0
445.27792	16.0
445.33057	74.0
446.33185	67.0
446.40045	17.0
447.29117	18.0
447.3519	141.0
448.34549	56.0
449.30057	134.0
449.36337	88.0
450.3179	31.0
450.36121	24.0
598.41827	22.0
700.42352	19.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009I0A
PEPMASS=446.372375
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 11.0619; sirius atomic difference: 1C, 5H, 3N, -3O; buddy atomic difference: 1C, 5H, 3N, -3O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009I0A
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009I0A
SCANS=2085
ADDUCT=[M+H]+
EXACTMASS=445.36507549
FORMULA=N/A
SPLASH=splash10-002k-1655900000-c21ac375f37b9a2c3e41
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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70.17148	212.0
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81.07048	168.0
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83.08687	1172.0
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85.10042	2280.0
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970.94275	84.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009I0B
PEPMASS=446.373718
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 11.0632; sirius atomic difference: -2C, 9H, 1N, -1O, 1Si; buddy atomic difference: 1C, 5H, 3N, -3O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009I0B
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009I0B
SCANS=2086
ADDUCT=[M+H]+
EXACTMASS=445.36641826
FORMULA=N/A
SPLASH=splash10-002k-1975800000-8242e327ad2596f91255
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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703.71179	76.0
705.7171	124.0
727.40619	124.0
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756.01746	92.0
757.62531	116.0
760.28687	108.0
790.70502	100.0
810.90009	112.0
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853.11041	128.0
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870.05988	140.0
884.77563	100.0
925.74219	204.0
945.71643	88.0
951.09723	120.0
957.16956	168.0
966.08246	116.0
997.6889	148.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009I0C
PEPMASS=446.374918
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 11.0644; sirius atomic difference: 1C, 5H, 3N, -3O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009I0C
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009I0C
SCANS=2087
ADDUCT=[M+H]+
EXACTMASS=445.36761808
FORMULA=N/A
SPLASH=splash10-016s-0721900000-595f640dd290c5efd202
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
81.07236	50.0
107.0867	24.0
109.10059	20.0
111.11455	16.0
116.06539	20.0
119.07946	26.0
121.07014	26.0
121.09853	26.0
123.08994	25.0
129.05692	22.0
133.00327	20.0
145.09485	20.0
149.12651	28.0
150.13582	13.0
152.39679	13.0
158.97885	17.0
164.08255	147.0
165.08948	940.0
165.12529	32.0
165.16074	37.0
166.09164	161.0
166.39247	16.0
166.67677	15.0
166.9856	41.0
167.0903	30.0
167.46817	16.0
170.10834	24.0
177.08676	50.0
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187.14552	24.0
188.12141	24.0
190.12024	20.0
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191.16338	13.0
192.1096	22.0
199.02766	16.0
203.09283	28.0
203.13713	24.0
204.02602	22.0
205.02556	21.0
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206.12463	16.0
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217.12146	22.0
219.02631	12.0
225.181	26.0
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232.18054	18.0
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243.17696	45.0
255.15176	20.0
257.10223	22.0
261.17661	18.0
262.18976	24.0
266.09598	22.0
279.08185	22.0
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287.23743	20.0
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297.28564	40.0
303.23038	21.0
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325.70041	18.0
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330.15552	24.0
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345.28928	34.0
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354.23654	17.0
357.27783	25.0
375.25061	21.0
380.17523	22.0
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399.10141	21.0
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403.36725	16.0
409.2175	16.0
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417.26035	27.0
425.15512	21.0
426.31589	31.0
427.23871	18.0
427.30533	21.0
427.35654	414.0
427.41125	23.0
428.31158	15.0
428.36743	451.0
429.36353	153.0
429.42862	15.0
430.65573	15.0
431.35803	14.0
431.37927	16.0
431.44513	26.0
432.1069	24.0
439.84866	20.0
443.38016	28.0
444.26755	68.0
444.35898	26.0
444.4061	20.0
445.26831	15.0
445.32458	119.0
445.36472	96.0
445.41122	22.0
446.32404	41.0
446.37289	425.0
447.24817	63.0
447.29538	38.0
447.32376	41.0
447.37979	59.0
447.42874	22.0
448.19885	21.0
448.30609	26.0
449.36258	88.0
449.40259	31.0
450.35919	15.0
451.59174	23.0
452.07935	12.0
539.40143	23.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009I0D
PEPMASS=446.381897
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 11.0714; sirius atomic difference: -4C, 9H, 5N, -3O, 1Si; buddy atomic difference: -1C, 9H, 1N) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009I0D
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009I0D
SCANS=2088
ADDUCT=[M+H]+
EXACTMASS=445.374596972656
FORMULA=N/A
SPLASH=splash10-0umj-4933000000-f1782202afb4986438b7
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive Plus
IONIZATION=ESI
CHROMATOGRAPHY=LC
51.1059	6694.6
55.05426	65799.0
56.83056	7291.5
57.03344	8131.2
57.06991	31183.2
67.05398	72655.6
67.31004	6579.5
69.03328	12593.7
69.06953	114178.5
69.73838	6696.4
71.04879	9534.7
71.08507	16056.8
72.09575	96138.2
73.04635	49360.4
74.04972	7677.3
79.05374	33717.2
81.06946	139495.5
82.16395	6245.7
82.2347	6309.9
83.04858	12107.9
83.08501	210899.8
85.06403	13251.2
86.08398	5926.0
88.58739	6623.5
90.59085	6571.0
91.05704	27651.5
93.06934	68115.3
93.9861	7705.5
95.08495	138292.4
95.90936	8391.0
97.06418	34607.8
97.10063	276033.7
97.75422	20693.6
99.07993	8426.4
101.0593	30570.3
105.06924	15244.3
107.08485	129105.7
109.10055	101637.5
111.04324	10898.0
111.07986	121560.0
111.11595	49229.6
113.05896	15553.5
115.07547	23802.0
119.08508	29666.9
121.10059	153890.5
123.11622	61798.8
125.059	26004.0
125.09544	371766.2
125.13181	11571.2
129.05409	35564.3
129.09015	40539.8
131.08455	13413.4
133.1003	34398.1
135.07982	91382.1
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137.0956	11368.5
137.13188	31590.5
139.07477	65802.1
139.11092	61908.2
143.06972	31981.4
143.10582	46094.1
145.09993	8260.1
147.11565	8561.0
149.09525	8073.2
149.13144	77427.4
151.11166	10073.2
153.09007	112889.9
153.12662	29377.7
157.08513	31625.4
157.12143	82473.9
159.11603	25685.8
161.13144	16328.6
163.11087	8005.3
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167.05405	27234.0
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171.10048	34385.0
171.1371	41465.3
173.13164	15789.8
175.09587	27767.3
177.16255	59352.1
179.14189	9330.0
181.15799	16024.2
184.50862	7315.7
185.11606	31717.2
185.15279	9664.8
187.14673	25177.0
189.11122	165456.9
191.14256	7034.4
191.17821	35844.2
195.17378	49748.1
199.16853	7855.4
203.12666	635899.6
203.14146	14783.9
205.19408	9952.0
209.18925	13420.3
213.18225	12830.9
217.14212	60222.1
217.19522	10388.8
223.16779	10445.1
225.04004	7765.2
227.1985	10048.1
231.1581	31238.0
241.21526	8267.7
245.17509	8532.7
251.19875	10642.4
259.18896	42191.0
259.24094	15946.7
273.20425	167148.4
277.21579	10181.6
277.25009	14848.3
287.21765	66849.6
291.23096	8365.2
301.28671	10515.6
305.24643	157469.4
315.2283	9440.7
319.26105	26516.6
319.29504	9573.7
321.28061	7067.6
322.65121	7657.8
329.2811	31759.2
333.24094	122262.9
337.27216	85852.4
347.2923	252731.1
351.28635	29625.6
353.30289	71327.2
359.02554	11299.6
360.02615	52022.3
361.30722	38766.4
365.2666	88679.0
369.29697	15235.5
379.27798	12128.2
379.31909	195257.9
409.75003	6981.6
411.34299	10709.8
415.30301	49854.8
429.31824	7936.7
440.47354	7614.7
446.33417	14489.9
446.39609	10619.1
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009I0E
PEPMASS=446.384052
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 11.0736; sirius atomic difference: -1C, 9H, 1N; buddy atomic difference: -1C, 9H, 1N) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009I0E
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009I0E
SCANS=2089
ADDUCT=[M+H]+
EXACTMASS=445.376752293205
FORMULA=N/A
SPLASH=splash10-00kb-0429000000-fbef97d4c38d7b17a636
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
100.07555	4782.4
105.43137	1424.4
107.08551	1766.1
109.10114	6796.7
111.11646	2323.8
121.10095	3839.7
122.27072	1259.7
123.08022	3211.2
123.11688	3216.3
125.09612	17552.5
125.13264	1564.3
131.91537	1297.4
133.10059	2131.6
135.08011	3507.8
137.13223	4553.7
140.52127	1319.9
141.09082	3165.7
149.13211	1634.8
151.112	1692.5
159.11664	1389.1
161.1324	3252.0
163.14807	2928.9
165.16399	1953.8
169.54976	1351.6
177.16365	2666.5
179.14365	1618.2
191.17903	2595.4
201.16347	2277.0
209.18951	1728.3
214.51509	1405.0
219.17447	1372.2
219.21024	2558.8
235.20595	1544.1
247.2419	14058.4
248.24516	1274.4
265.25223	7205.7
271.24301	2611.2
283.26282	5561.5
311.27414	1977.0
317.95441	2004.1
317.96872	3640.4
317.98373	3284.7
317.99997	2949.0
329.28409	11851.9
342.74289	1607.1
347.29453	64018.8
348.29831	12285.8
365.30499	45731.3
366.30847	8282.5
383.31534	2237.6
434.59949	1438.7
447.2381	1757.9
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009I0F
PEPMASS=446.393738
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 11.0832; sirius atomic difference: 5H, 5N, -4O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009I0F
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009I0F
SCANS=2090
ADDUCT=[M+H]+
EXACTMASS=445.38643779
FORMULA=N/A
SPLASH=splash10-03gj-1983800000-8c6ed7c3add0d363704b
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
72.73174	136.0
73.89414	272.0
77.74832	84.0
78.40696	144.0
81.0717	1536.0
83.05356	340.0
83.0873	556.0
85.06982	832.0
88.07815	288.0
94.0756	244.0
95.08815	1892.0
96.09527	144.0
96.23561	204.0
96.38972	128.0
97.09832	816.0
97.12098	348.0
98.59179	172.0
99.08505	428.0
101.06837	180.0
102.58476	240.0
103.05238	80.0
105.07198	248.0
105.82927	196.0
105.87017	236.0
107.08707	900.0
109.10146	2492.0
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109.22607	124.0
111.04929	224.0
111.08491	320.0
111.11954	1792.0
112.11596	240.0
113.13493	872.0
113.43952	216.0
115.04255	424.0
118.25311	288.0
119.09097	448.0
120.62971	168.0
121.10114	392.0
121.12582	244.0
121.18489	212.0
121.71502	112.0
122.32544	232.0
123.11561	1980.0
125.03121	408.0
125.05788	148.0
125.13629	548.0
125.91518	192.0
126.88062	156.0
127.10882	1056.0
127.96439	180.0
128.11517	472.0
129.12743	1012.0
130.1299	256.0
131.09085	288.0
133.08067	176.0
133.10001	396.0
134.01561	312.0
135.11839	1112.0
136.11554	200.0
136.26633	304.0
137.13411	720.0
138.13367	136.0
139.13304	96.0
141.01749	232.0
145.1012	580.0
147.12048	692.0
149.12764	1644.0
149.15508	260.0
151.07884	476.0
151.11087	296.0
151.14902	476.0
152.11685	256.0
153.045	192.0
154.13879	260.0
154.37334	116.0
155.10806	456.0
157.08961	260.0
157.12698	288.0
158.10277	196.0
159.117	816.0
160.6524	208.0
161.04584	960.0
161.12869	440.0
161.13676	692.0
161.18446	80.0
162.04367	196.0
162.1339	412.0
163.11072	232.0
163.14629	2604.0
163.42822	308.0
164.15326	208.0
165.01266	168.0
165.12221	416.0
165.15825	200.0
166.16887	192.0
167.03532	2076.0
168.02924	396.0
169.01241	268.0
169.07961	172.0
169.10028	304.0
170.16806	392.0
170.62364	160.0
173.12828	924.0
175.14876	1824.0
177.1628	4428.0
178.13057	184.0
178.16231	916.0
178.19426	288.0
179.18362	916.0
179.75528	100.0
180.18195	188.0
181.09299	208.0
181.15973	420.0
181.88567	216.0
182.15921	76.0
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009I0G
PEPMASS=446.394989
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 11.0845; sirius atomic difference: -2C, 9H, 3N, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009I0G
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009I0G
SCANS=2091
ADDUCT=[M+H]+
EXACTMASS=445.38768901
FORMULA=N/A
SPLASH=splash10-01ta-1756900000-61338e216059103af86b
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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416.29962	120.0
417.70822	136.0
418.69202	100.0
425.32385	176.0
426.27963	164.0
426.63269	156.0
426.66141	152.0
427.3486	2128.0
427.42963	184.0
428.05453	180.0
428.3544	14764.0
428.44946	208.0
428.7746	204.0
428.84045	100.0
429.06689	80.0
429.24811	156.0
429.3656	13716.0
429.84549	100.0
430.08044	96.0
430.20413	76.0
430.27011	172.0
430.31958	180.0
430.37027	2316.0
431.29333	80.0
432.12354	108.0
432.54102	152.0
441.33768	116.0
445.3255	288.0
445.36618	1200.0
445.4129	512.0
445.49014	196.0
445.95599	104.0
446.29816	280.0
446.39539	12752.0
447.3071	404.0
447.3613	960.0
447.40189	3352.0
447.52322	84.0
450.41272	132.0
452.3259	92.0
469.37808	188.0
470.38641	124.0
572.01422	84.0
618.74988	80.0
685.5191	84.0
734.19086	132.0
799.71613	72.0
835.34064	80.0
860.09479	164.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009I0H
PEPMASS=446.757904
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 11.4474) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009I0H
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009I0H
SCANS=2092
ADDUCT=[M+H]+
EXACTMASS=445.750604052734
FORMULA=N/A
SPLASH=splash10-00p0-0024922000-bbb702bac429e74552c5
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
128.00528	5.1
129.08301	24.5
130.17976	26.4
132.19896	26.7
133.11768	9.0
135.90575	13.2
139.09174	11.8
141.09436	58.5
141.87537	13.6
143.21773	9.6
144.0584	7.5
145.15979	5.6
146.10439	3.7
147.12523	28.1
149.15688	30.5
150.14319	6.9
150.95909	8.6
152.01964	41.8
154.34932	6.8
155.07069	38.1
156.08534	4.9
157.05208	17.7
158.0322	10.1
159.06656	10.7
160.01401	3.2
163.16765	20.5
163.97998	6.7
164.90685	6.6
165.99652	13.7
166.90161	39.6
168.11725	10.9
169.19914	50.4
170.0907	14.3
171.02065	9.6
173.07674	2.8
173.98689	19.5
175.20029	96.7
175.99953	5.4
177.2388	12.6
178.13719	15.0
181.45572	18.0
185.16577	43.5
186.07599	19.7
187.1517	72.7
189.03244	5.9
190.93372	31.0
193.12961	2.7
194.12039	58.2
195.11951	44.0
196.9902	18.5
198.00713	20.6
199.09576	4.4
200.17407	24.6
201.08362	82.9
203.07541	12.4
204.11292	81.1
205.20195	19.9
206.08606	10.3
207.02937	19.6
208.30853	8.3
209.16763	24.7
211.06693	234.1
212.1131	21.4
213.12358	3.3
214.10983	26.3
215.12692	18.9
217.26466	33.7
219.06583	13.4
220.14877	26.8
221.1468	20.5
222.03551	5.8
223.13974	21.1
225.233	19.0
226.13135	36.1
227.27826	41.6
228.08759	717.0
229.15091	56.0
230.13654	19.7
231.2205	17.3
232.20526	39.7
233.14471	33.6
234.12811	49.6
235.04797	19.8
236.10205	15.2
237.13103	22.5
238.09225	8.1
239.04141	14.4
241.01196	16.9
242.14392	20.1
243.21506	14.7
244.07373	13.8
245.04861	19.4
246.04947	97.1
247.1579	12.5
248.19437	20.5
249.2739	23.3
251.47412	64.7
252.07812	10.2
253.28915	9.0
254.09875	29.1
255.16928	99.1
256.05896	29.6
257.29526	50.7
258.14621	36.1
259.1145	48.0
260.15967	14.4
261.22491	22.1
262.18939	12.7
263.16455	11.5
263.95605	4.4
265.09302	32.5
267.12906	15.4
268.44882	15.1
269.21014	12.5
270.1044	6.1
271.17761	21.9
272.15005	322.5
273.12305	78.9
274.14325	14.2
275.1442	51.5
276.16727	27.0
277.11838	21.6
278.19815	77.2
279.21887	21.4
280.26584	10.2
281.06424	12.2
282.11139	17.4
283.24774	47.2
284.45612	13.9
285.3486	34.2
286.51129	80.1
287.29794	19.6
288.25085	77.7
289.21497	57.7
290.15854	32.8
291.09589	41.7
292.18585	3.2
293.37558	19.2
294.23291	13.4
295.26825	16.1
297.24393	35.2
298.27814	41.9
299.21768	54.2
300.13364	518.0
301.28882	285.4
302.16281	85.1
302.94229	16.3
303.97736	49.8
305.29471	23.0
306.30505	49.6
307.21173	57.9
308.2645	38.4
309.08334	10.1
310.02545	17.8
311.19125	11.8
312.2106	16.5
313.44754	52.0
314.19852	10.2
315.23392	57.4
315.89307	26.9
317.33795	45.1
318.37018	89.2
319.1586	161.7
320.26715	35.9
321.10565	3.8
322.25864	38.5
323.52042	41.0
324.492	21.9
325.43134	3.4
327.53433	19.2
328.24985	9.9
329.28833	48.0
330.63693	54.6
331.33884	36.6
332.20093	43.2
333.35785	72.3
334.16434	58.4
335.47217	4.5
336.30069	34.7
336.97495	2.5
337.98557	23.5
339.14554	18.6
339.91937	28.7
340.99973	40.1
342.27722	39.1
343.18839	106.3
343.97742	53.0
345.25787	75.4
346.29385	56.9
347.29675	144.8
348.28281	105.7
349.25198	7.9
350.58575	74.3
351.42654	49.8
352.2056	7.5
353.04651	26.2
353.81171	36.8
354.53506	59.0
355.15506	66.1
356.27493	16.3
357.302	83.7
358.28	84.2
359.24603	22.3
360.3259	54.7
361.19305	166.1
362.15488	109.4
363.34134	86.2
364.40549	56.7
365.25427	51.0
366.46326	15.5
367.64822	104.1
368.72781	46.2
369.86136	49.8
371.04272	68.4
371.89398	60.7
373.1051	106.8
374.2865	113.8
375.21283	392.0
376.1644	60.6
377.30484	14.7
378.17444	26.9
379.00803	51.4
379.96689	74.0
380.95969	6.6
382.49911	111.8
383.20691	122.2
384.35052	134.8
385.16315	134.4
385.87955	67.1
387.24066	200.3
388.48279	77.7
389.42963	186.5
390.48688	106.6
391.2189	48.8
392.41693	66.7
393.2533	73.6
394.12363	139.5
394.86557	82.1
396.23489	35.8
397.28229	233.3
398.12207	9.9
399.37973	91.3
400.42871	193.8
401.18149	235.9
402.06754	256.8
402.98642	206.0
403.95477	68.1
404.91476	104.0
405.80252	93.3
407.22833	152.3
408.26682	32.6
409.33496	73.3
410.28769	188.6
411.24591	278.1
412.3262	70.4
414.33127	208.2
415.43127	127.6
416.29758	155.6
417.27945	269.9
418.17789	317.0
419.15515	648.5
420.31693	102.6
421.18063	40.2
423.42621	294.1
424.34341	429.7
425.16617	77.9
425.87714	69.7
426.96686	220.9
428.0993	1099.6
429.02362	1560.8
429.92148	704.9
431.10327	275.8
431.87402	319.3
432.90686	237.6
434.23849	130.7
435.17407	255.7
437.00058	1312.2
437.93982	1406.2
438.88467	663.1
440.07593	466.0
442.55991	25.6
446.004	121.3
446.90591	144.0
447.81525	72.5
451.42822	35.9
454.34308	72.1
455.03986	24.1
456.27893	19.1
457.26428	19.1
457.96066	9.8
459.16904	3.8
460.18179	9.1
461.35104	16.1
462.55249	8.8
464.13147	51.5
465.70685	4.4
467.36856	69.8
468.73969	40.4
471.3656	5.0
472.45438	28.7
473.44278	51.2
474.40002	399.8
475.358	71.5
476.51212	24.9
477.63217	79.9
478.94186	36.2
481.24396	7.9
481.91409	51.0
483.25848	146.0
484.33615	7.1
486.34158	28.8
488.10815	59.9
489.19464	10.0
490.49457	66.5
491.3653	6.5
492.3949	7.8
493.30798	94.5
494.42221	44.7
495.63046	32.1
498.39459	5.0
499.74857	33.8
503.29221	53.1
504.26807	43.2
505.15921	18.8
506.07373	30.9
507.14871	41.5
508.34802	58.1
511.41223	24.1
512.28766	17.2
512.90393	10.9
513.85242	60.0
516.00531	45.0
517.68555	98.0
518.36322	247.5
519.23743	136.9
520.16461	9.2
521.36273	23.1
522.19391	3.8
523.57892	122.5
524.54059	34.1
525.29907	28.4
526.67145	55.1
527.55487	50.9
528.39551	17.5
530.01959	104.1
530.80603	18.1
531.56531	80.6
532.39288	24.8
533.36743	19.3
534.32355	103.5
535.34961	19.6
536.51111	28.2
537.30981	13.6
538.22217	3.3
539.28967	5.4
540.90436	29.1
542.62231	55.7
543.54456	24.2
545.35834	76.3
546.31952	14.4
548.60138	44.3
550.17511	8.4
551.26422	10.6
553.08417	30.0
553.74817	25.4
554.42834	25.0
555.61304	17.9
556.30255	8.0
557.37531	21.7
558.41229	15.2
563.39471	46.1
564.94012	61.8
567.53369	14.8
568.43121	24.6
570.24457	24.9
573.38123	15.8
574.47357	12.6
575.29755	96.3
576.30273	25.2
577.51263	43.9
578.44928	11.4
580.66498	31.6
581.31616	32.1
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584.2171	29.9
585.54321	5.0
586.49768	7.7
588.3985	22.6
589.2326	29.2
590.29626	84.5
591.32373	506.4
592.30731	1171.9
593.32703	536.1
594.33929	69.1
596.19385	20.9
597.64209	19.7
598.76465	4.2
601.435	7.8
602.46545	59.1
603.57928	36.0
604.37109	27.8
605.42834	23.2
606.93848	7.1
609.67236	18.3
610.55786	17.0
611.32556	12.9
612.50208	5.1
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614.37958	5.5
616.41101	29.7
617.29736	30.1
618.37836	38.9
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622.44409	24.5
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630.41193	13.8
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632.45844	4.1
633.32404	2.8
634.36432	18.7
636.99805	11.2
639.26001	9.1
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643.33905	4.7
644.37463	4.3
645.50098	5.3
646.30743	15.4
647.21149	20.4
648.41412	21.0
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650.32135	8.7
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656.12158	4.3
658.41626	6.7
661.21704	9.7
662.59827	16.0
663.50311	26.5
665.38501	1753.4
666.45032	667.6
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668.55249	5.4
671.78082	8.2
674.31604	6.9
675.46051	36.0
676.50818	22.0
677.43585	2.3
678.29248	8.8
679.32617	24.2
680.40527	8.1
681.40338	30.1
682.48254	5.7
684.32117	22.9
685.39801	19.8
686.5235	22.8
687.80212	28.4
689.54828	15.9
690.46375	51.0
691.42554	36.2
692.39319	8.5
697.01801	6.4
699.42975	13.2
702.21259	38.5
703.54242	3.6
706.44214	9.9
707.20184	7.7
708.1286	25.3
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710.34875	34.3
712.40857	10.0
715.34851	34.6
716.54279	37.3
717.4032	25.9
718.58112	25.4
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720.40118	2.5
721.30804	10.1
722.39563	6.8
726.19397	3.5
727.4386	4.8
729.37744	4.9
730.53485	7.7
732.28021	4.7
736.48517	7.2
744.39374	48.6
745.43835	32.5
746.39294	60.1
747.3501	34.0
751.43079	5.3
752.04138	6.3
755.49146	8.9
760.39478	4.8
761.3446	21.3
762.40704	2.2
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765.35168	2.6
766.49463	2.7
767.46393	9.5
773.37573	7.4
775.3222	3.2
776.5318	12.0
777.46118	71.2
778.44623	276.3
779.46948	192.6
780.51886	41.6
782.53052	7.6
788.61731	5.5
790.18195	18.0
792.39801	30.5
793.53961	8.8
796.44373	23.3
802.57324	4.2
803.92859	13.2
805.45447	19.1
814.87415	6.4
817.57776	13.0
826.61157	8.4
852.30457	17.5
853.06183	7.8
853.76141	2.6
868.65332	10.7
869.40771	19.0
872.61212	6.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009I0I
PEPMASS=447.13504
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 11.8245; buddy atomic difference: -11C, -16H, 10O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009I0I
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009I0I
SCANS=2093
ADDUCT=[M+H]+
EXACTMASS=446.127740283203
FORMULA=N/A
SPLASH=splash10-00ks-0229500000-a45785e7a11df8bfefe6
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap Velos
IONIZATION=ESI
CHROMATOGRAPHY=LC
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95.3884	4.4
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99.1339	15.3
113.11089	24.3
115.19579	14.3
116.90044	3.1
119.20209	5.9
125.15076	17.0
127.06345	4.5
127.73572	13.3
129.24527	21.8
135.57791	6.6
137.09827	25.1
139.12424	4.5
143.08533	62.9
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153.17743	12.4
155.20703	3.8
157.08669	9.6
159.1256	32.3
161.08655	10.8
167.15533	3.3
169.21698	21.6
170.33591	10.5
171.20094	8.0
173.33685	2.6
175.09166	6.1
179.1028	4.0
183.29277	25.7
185.11481	24.4
186.19385	2.7
187.18213	18.7
188.13986	3.5
191.13704	4.7
195.27444	7.0
199.0843	23.5
201.15703	46.9
203.29529	27.7
209.42676	8.9
212.25146	6.5
213.20471	15.3
214.23828	4.1
216.00998	9.4
217.15012	12.6
218.93896	4.0
225.00061	5.7
227.12952	7.3
229.15091	40.6
231.50739	3.8
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241.34366	46.2
242.32556	4.8
243.26663	57.0
243.99664	11.9
245.19583	12.9
253.24921	10.3
255.23337	15.1
256.53293	15.7
257.14679	13.8
259.26132	83.6
261.25134	3.5
263.1167	5.3
265.32022	28.8
268.99329	4.4
271.17612	35.3
273.30814	15.9
275.24313	14.8
283.31549	16.1
285.16483	7.1
287.26358	14.5
289.23135	5.2
291.12741	4.3
297.14761	17.0
298.03857	15.0
299.36789	41.2
300.6937	43.4
301.35944	51.9
303.3121	19.8
312.35162	11.8
313.27591	55.5
315.15839	19.2
317.18604	101.8
323.30899	7.6
325.13852	18.9
327.50912	4.6
329.28619	44.7
330.40775	7.9
331.39453	17.2
333.39148	23.2
335.31766	10.1
336.07632	5.7
337.34756	3.4
339.20819	9.2
341.41284	4.0
342.39194	2.7
343.29843	36.3
344.64349	10.6
345.30487	42.9
347.29102	275.2
353.23059	30.0
355.2951	27.5
357.23627	64.7
358.22461	42.5
359.41077	50.9
360.17096	4.8
361.25354	46.8
363.29337	4.3
365.0885	149.2
366.55502	16.4
367.60229	9.8
369.31799	54.8
371.25656	15.3
372.36182	7.8
373.23236	20.7
375.16861	21.3
375.79626	3.4
379.20901	25.4
382.51602	14.1
383.51776	5.7
385.20798	60.3
386.61548	77.8
387.28909	358.7
389.18433	125.3
391.18774	9.5
393.29706	7.2
395.23599	17.2
397.52768	9.0
399.39957	29.9
400.64014	50.7
401.35172	57.7
402.42484	26.4
403.29126	208.1
404.34036	5.9
405.203	6.6
409.61987	23.9
410.29358	7.9
411.38693	124.4
413.36002	38.9
415.20108	83.7
415.82028	12.0
417.32184	19.0
428.55539	60.7
429.31741	206.4
430.38681	16.0
433.37415	10.9
446.45621	82.0
447.38989	163.1
448.26099	5.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009I0J
PEPMASS=447.31
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 11.9995; sirius atomic difference: -1C, -3H, 1F, 4N, -3O; buddy atomic difference: 1C) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009I0J
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009I0J
SCANS=2094
ADDUCT=[M+H]+
EXACTMASS=446.3027
FORMULA=N/A
SPLASH=splash10-003i-0137900000-2dc2e6c34ad0880a270b
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap Velos
IONIZATION=ESI
CHROMATOGRAPHY=LC
85.03561	11.0
85.65675	4.7
95.21519	4.5
98.05672	2.6
99.091	39.7
101.5354	2.6
102.25231	3.8
103.22896	7.2
109.11989	14.7
110.10068	3.7
113.04491	16.4
121.1066	14.0
123.09377	19.8
124.07834	4.1
126.05166	3.2
127.14037	6.2
132.09802	4.7
135.01364	4.5
136.25368	8.0
137.17032	35.4
137.99817	2.7
139.16275	23.9
140.03229	6.5
141.15689	99.1
142.48116	7.8
148.99557	10.6
155.03384	8.2
156.13216	30.9
157.02615	3.5
159.13217	7.1
161.20067	22.0
163.10901	4.1
164.08215	5.7
165.12686	21.4
167.08018	38.7
169.07828	9.8
170.25848	6.8
171.18845	135.9
173.11914	10.5
175.17584	17.7
177.10861	6.1
178.2708	11.8
181.04053	126.0
182.05145	4.2
183.03131	27.3
185.20752	22.1
188.99921	30.1
190.21564	8.8
191.17702	4.9
193.06949	22.5
194.25465	11.8
195.13882	35.0
196.05984	5.0
197.16293	31.6
198.2475	2.9
199.14644	20.1
201.12405	23.9
202.27307	6.6
203.12228	9.4
205.11697	2.8
206.16992	3.5
207.13165	28.6
208.14771	10.4
209.50751	31.5
211.15649	19.3
213.17725	24.0
215.13538	28.0
216.11673	51.5
217.30319	37.6
218.96872	18.8
220.09378	14.7
221.1684	18.9
222.17285	5.2
223.21158	6.2
225.14835	48.5
225.97714	3.3
227.51089	13.1
229.13812	30.8
232.16861	26.2
233.2016	15.5
234.20853	7.1
235.21222	11.5
236.24002	8.4
237.1366	15.9
239.13507	27.9
240.1163	4.3
241.13214	41.1
242.28815	10.8
245.02826	20.9
246.31204	7.1
247.27255	11.7
249.12537	6.8
252.32877	9.7
253.12869	26.6
254.22525	9.8
255.18555	86.7
256.20731	8.6
257.31082	15.0
258.19608	12.0
259.02884	3.4
261.15625	12.8
261.80145	7.3
263.22104	15.6
264.25873	33.6
265.28198	35.9
267.19739	41.1
268.30701	2.5
269.23068	33.0
271.08749	18.3
272.15744	5.0
277.18634	62.8
278.20236	9.8
279.24298	15.3
281.25165	26.3
282.16245	5.6
283.26242	38.1
285.28436	11.4
286.38965	3.3
287.1781	21.9
289.09564	657.5
289.92773	18.0
291.29233	33.8
292.18024	14.8
293.2457	22.6
295.18951	26.6
296.11395	14.9
297.30191	30.9
298.36969	7.3
299.31683	30.2
301.18604	7.7
303.34216	5.1
305.16196	6.5
307.29288	72.1
309.35931	140.6
311.17352	66.8
312.41266	20.0
313.18668	34.6
315.25079	52.2
316.29944	16.2
317.24127	9.6
319.19955	15.6
321.03113	6.3
325.18457	16.7
326.6048	5.5
327.2894	64.9
328.14322	5.2
329.28394	26.4
330.19302	42.1
331.29819	62.1
332.13358	2.9
333.18103	182.8
335.16254	17.8
336.45456	6.1
337.06311	8.2
340.22882	23.7
342.2037	16.2
343.22137	75.2
345.27054	122.3
346.32825	5.1
347.29547	44.0
348.29526	24.9
349.38489	9.9
351.49478	4.7
353.25125	17.4
355.30353	21.4
356.30173	24.6
357.2869	14.8
359.09485	18.2
360.32721	50.0
361.16638	12.9
363.17523	19.4
364.4256	4.9
365.53467	4.5
366.39487	2.9
370.34851	53.0
371.31226	74.7
372.28537	35.1
373.32425	120.3
374.46402	19.1
375.31244	31.9
376.25867	380.9
377.20389	55.6
380.07581	7.6
383.16812	24.6
384.24908	41.9
385.27274	19.8
386.32678	10.8
387.25436	308.9
388.24344	225.8
389.26105	1091.5
391.00354	69.0
393.19492	24.4
394.2262	12.0
394.85916	19.2
396.17047	6.3
398.09625	9.8
400.35718	52.0
401.28601	43.2
402.24664	330.9
403.24283	48.6
406.05399	8.8
409.38681	14.4
411.32822	100.7
412.30835	52.5
413.39478	23.3
415.33231	348.6
416.41837	19.9
417.39108	56.6
418.14154	16.2
419.30225	33.5
420.10156	9.1
420.99905	11.1
422.28122	13.1
428.43262	56.4
429.28787	740.2
430.34021	295.6
431.14246	1258.1
432.34763	7.6
438.84171	101.6
446.38358	451.7
447.24915	523.9
448.31689	85.1
464.95276	15.6
466.33582	7.8
470.22995	18.2
476.85196	5.1
499.21588	7.5
568.65387	4.0
632.24567	2.9
637.84125	2.9
641.04578	4.1
642.23145	6.6
663.85767	6.3
665.13342	3.3
671.99316	3.2
673.48016	7.1
709.04968	5.4
721.00549	4.3
737.93073	9.3
745.21924	3.7
752.06976	5.6
762.76929	7.8
774.23462	3.5
780.14105	4.1
856.97943	5.4
859.57593	3.7
899.41815	3.9
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009I0K
PEPMASS=447.306671
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 11.9962; sirius atomic difference: -4C, 2N, 2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009I0K
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009I0K
SCANS=2095
ADDUCT=[M+H]+
EXACTMASS=446.299370794985
FORMULA=N/A
SPLASH=splash10-0imi-0239500000-997cd953f963ba865a15
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
100.03942	2279.7
100.07566	1818.6
101.02339	2788.7
101.10746	4507.0
101.41992	1773.4
102.09145	69147.8
103.12325	2710.1
106.92381	1418.6
107.08555	3917.1
109.10133	7052.2
111.08053	1972.9
112.07571	1437.4
114.21125	1673.8
115.48755	1729.6
119.08545	3884.3
119.118	31960.6
121.10133	2133.4
123.08067	1845.2
129.10233	3865.5
133.10143	3659.0
135.11667	1669.6
137.09669	2071.8
138.09142	1786.8
140.10703	7007.1
145.13376	2255.8
147.11705	3092.4
148.06062	3592.3
149.13266	3639.8
151.14818	2173.6
157.13383	19935.5
161.12856	20650.5
163.14801	2573.0
167.74072	1420.6
173.13223	2016.6
175.14833	13189.0
183.11285	2875.1
184.09698	11115.0
193.15878	5227.2
201.12343	263841.5
202.10764	2236.1
202.12703	11135.4
211.16946	3253.5
219.13412	12528.4
276.23199	2100.5
278.24817	2301.5
282.24341	4144.7
285.25378	1872.2
289.01755	1678.1
293.25848	13899.1
294.24384	2286.1
296.25909	4766.8
299.07858	1734.1
299.26987	4352.6
311.26947	195248.2
312.2731	14804.6
319.18619	6899.6
325.28506	9156.7
329.28012	352504.5
330.28366	38699.3
331.27496	1669.8
339.2641	4795.2
341.27957	2803.1
347.27023	2367.0
347.29086	8624.7
349.285	1877.8
351.30115	5244.2
355.25931	5210.1
365.27985	4700.9
367.29575	55904.3
369.31161	19040.0
375.26398	2992.9
381.27493	3016.8
383.29117	5226.1
384.29504	2169.5
385.30624	22024.3
387.32181	1764.9
393.27505	156871.5
393.31107	10729.2
394.27808	20481.3
411.28561	402233.1
411.32022	23239.1
412.28906	52564.0
412.32135	3192.8
429.2962	41332.0
429.3298	4617.1
430.21826	2570.2
430.29962	6375.2
444.11536	1845.0
447.30786	3026.5
447.34122	3240.1
448.22861	14368.7
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009I0L
PEPMASS=447.306893
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 11.9964; sirius atomic difference: -4C, 2N, 2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009I0L
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009I0L
SCANS=2096
ADDUCT=[M+H]+
EXACTMASS=446.29959264
FORMULA=N/A
SPLASH=splash10-0002-0222900000-35bb4be0242797eb5477
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
106.06358	25.0
132.1015	28.0
145.08104	29.0
147.11241	29.0
149.097	29.0
161.13335	42.0
166.03882	20.0
167.1404	17.0
172.94827	27.0
175.09869	28.0
175.14328	21.0
205.13574	20.0
215.1467	18.0
229.19699	16.0
230.198	20.0
230.88054	29.0
231.11877	20.0
240.26483	17.0
254.19684	16.0
258.22079	21.0
260.08151	16.0
287.23975	28.0
292.00027	24.0
295.08987	17.0
298.09692	23.0
300.24911	18.0
306.10428	20.0
320.04346	37.0
322.12497	14.0
329.2515	29.0
329.27863	20.0
347.2901	19.0
351.13284	20.0
365.30988	21.0
369.34634	29.0
371.21957	21.0
373.2608	26.0
379.5239	30.0
385.02695	21.0
385.31094	18.0
400.40527	28.0
418.32193	23.0
427.35089	23.0
428.13831	37.0
429.29556	26.0
429.33609	48.0
431.34421	18.0
444.25366	14.0
444.31427	52.0
445.24658	46.0
445.32648	86.0
445.41364	25.0
446.21237	19.0
446.38724	35.0
446.80585	35.0
447.22501	15.0
447.25952	28.0
447.30838	367.0
447.35101	85.0
448.30783	109.0
448.34854	22.0
449.37149	69.0
450.37277	26.0
467.66721	22.0
559.43396	15.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009I0M
PEPMASS=447.330722
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 12.0202; sirius atomic difference: 3C, 5H, 1Cl, -4O; buddy atomic difference: -2C, 4H, 2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009I0M
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009I0M
SCANS=2097
ADDUCT=[M+H]+
EXACTMASS=446.323422299518
FORMULA=N/A
SPLASH=splash10-0561-5902000000-5a6fd7a257418f97281d
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
54.70144	1153.8
55.01828	2873.9
55.05463	2816.3
57.03399	3169.1
57.07033	13855.7
59.06089	1222.0
67.05456	21637.5
68.36493	1197.5
69.03388	1673.7
69.07007	9685.1
70.06554	1202.9
71.04945	5328.5
71.08586	3098.4
72.08112	5616.1
79.05424	9594.7
81.03365	1506.4
81.07005	35639.1
82.07333	1381.7
83.04934	4759.9
83.08564	11081.4
85.0283	2407.5
85.06483	5674.3
86.0965	5611.7
87.04406	5490.7
89.05977	1652.7
91.05415	11434.5
93.06984	21193.6
95.04913	6461.9
95.08551	33384.6
97.06479	7290.6
97.10107	5250.8
99.04416	2975.2
99.08059	1599.3
99.39005	1221.3
101.05978	1606.3
102.19328	1252.8
105.06334	1499.3
105.06998	7709.0
107.04934	3199.0
107.08543	17382.0
109.065	6491.6
109.1011	23446.7
111.08025	6144.0
112.99915	1978.9
113.06016	1566.0
115.03909	1963.1
117.06973	7253.2
119.08529	16106.2
121.06503	4739.2
121.10109	27451.7
123.08038	6050.4
123.11693	11996.7
125.09592	5268.2
127.03865	1522.0
127.07516	1474.4
127.11216	9118.0
129.05484	2064.8
129.06934	2733.5
131.08537	16779.2
133.10101	19337.7
134.10422	1636.7
135.08018	2982.9
135.11679	20784.0
135.45145	1214.3
136.06207	10525.5
137.09605	2317.7
139.11189	2741.1
141.12752	2727.6
145.10159	10749.3
147.08014	5544.4
147.11691	12311.7
149.09653	1497.7
149.13217	8168.9
151.07529	2594.9
151.11157	5067.5
151.14828	1559.5
153.09094	2437.1
153.12691	2618.6
155.03375	1840.9
155.08501	1422.9
157.10101	5293.8
159.11699	9699.4
161.13251	6649.0
163.07642	1874.1
163.11183	2475.9
163.14839	4819.3
165.09059	1831.3
169.08649	1569.3
169.10226	1647.4
171.11667	5013.0
172.11807	1244.9
173.09647	2077.9
173.13229	8006.3
175.11176	2674.2
175.14774	6145.0
177.12714	2871.1
181.12212	2996.6
183.17445	2637.9
185.13272	2140.9
187.11275	1698.2
187.14803	7171.9
189.16428	3184.2
193.12346	2021.0
193.1593	1922.9
195.13852	1729.6
197.15358	1724.3
198.15022	1639.1
199.14888	3068.1
201.14807	4418.5
201.16486	1649.4
205.12157	1776.8
205.15796	1473.3
207.17407	1429.2
215.17993	2343.5
217.14291	1552.3
223.16792	2309.2
225.18498	2109.4
233.22632	1482.9
241.07591	1945.2
241.1077	1786.3
243.21188	1777.9
253.07065	1736.5
253.17964	2626.2
255.20856	1690.6
261.22083	2830.6
275.20132	2467.2
297.16913	2067.5
308.73083	1430.8
311.2709	3026.2
323.06662	1574.5
329.28366	1874.3
331.26175	1810.1
335.25635	10236.3
339.26846	5594.4
347.2952	9660.1
357.24139	4375.9
357.27933	11785.0
375.25037	4238.0
375.29071	29913.6
376.29388	1862.0
383.21124	3170.8
393.3038	16498.1
401.22043	6594.0
419.23337	5385.3
447.08887	2284.3
447.23306	10130.0
447.29306	10087.3
447.34769	2426.8
448.29871	1804.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009I0N
PEPMASS=447.334811
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=40.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 12.0243; sirius atomic difference: -2C, 4H, 2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009I0N
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009I0N
SCANS=2098
ADDUCT=[M+H]+
EXACTMASS=446.327511401367
FORMULA=N/A
SPLASH=splash10-002b-4891400000-89399b89fd789b8724d3
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
44.99763	282.3
45.07825	10.2
57.03505	130.0
58.00538	276.3
59.01296	146.8
59.11999	5.0
60.99381	24.1
69.03524	64.0
69.9975	15.0
71.04649	79.9
71.07416	7.0
72.99218	75.4
73.03051	76.1
81.01871	17.0
83.05016	129.6
84.02257	33.1
85.06276	54.9
86.02461	58.8
87.04571	177.1
97.07094	14.4
99.04191	34.0
99.08025	246.7
101.06027	74.0
101.26532	16.0
108.03728	5.2
111.06435	41.6
111.08039	19.9
113.02872	33.6
113.061	20.1
113.09786	69.4
115.07616	161.9
116.0504	5.2
116.99722	32.2
125.09725	80.2
127.07639	95.3
127.11179	199.3
127.15771	9.6
128.08328	22.5
129.09171	961.7
129.29852	14.0
134.0365	30.0
137.09818	37.3
139.1127	341.6
141.08598	38.5
141.12534	65.9
142.10342	10.1
143.08128	24.4
143.10611	96.1
151.08049	14.0
151.12317	24.0
153.10039	26.2
153.12761	72.8
155.10468	58.8
157.12376	171.3
167.1414	13.0
168.48643	7.2
169.12271	49.4
181.16028	76.7
183.17532	227.0
183.55446	23.6
185.11659	24.0
187.13446	151.4
188.06664	10.3
189.11057	25.1
192.1161	46.4
197.15431	99.8
197.19553	47.2
201.1375	39.8
205.15625	43.3
205.17111	11.1
209.15428	28.8
211.09825	32.3
211.12532	41.0
211.17003	692.2
211.34433	12.0
213.11626	23.4
213.18675	75.0
213.45918	16.3
222.78453	13.2
223.14427	21.1
223.17081	79.4
224.1618	52.2
225.15147	43.4
225.18565	211.9
225.22461	16.2
227.20372	34.3
231.99973	7.1
235.18407	64.1
235.20564	113.0
237.05858	41.1
237.18095	28.3
239.1647	80.0
239.20139	10.5
240.16544	47.2
241.14661	60.7
241.18098	370.9
249.22339	59.4
249.23964	20.5
251.1561	71.1
251.20448	223.1
252.4472	10.0
253.17741	85.1
254.16304	50.1
254.22014	28.6
255.16827	46.9
255.19597	245.0
255.34882	19.0
256.98584	36.2
257.1781	17.7
261.18506	27.0
263.16568	14.1
263.20099	29.4
265.21628	69.9
267.19464	110.0
269.04483	38.3
269.06424	6.1
269.18506	100.4
269.20944	132.3
270.22235	7.2
271.18973	18.2
271.23123	28.0
280.98099	31.8
281.21191	69.0
281.27383	10.8
287.14175	20.1
299.22278	49.9
301.2045	17.1
320.30453	25.3
325.2525	26.7
329.28644	44.8
335.28696	9.1
338.99295	13.8
345.27509	39.0
347.22552	68.6
347.2811	48.1
347.29953	42.6
351.28592	25.6
363.28967	110.2
381.30444	20.9
397.28976	21.1
399.24817	45.0
399.28271	27.3
399.31372	191.3
400.70633	10.0
429.32184	113.1
443.2977	11.6
445.10898	12.4
445.23087	31.6
445.31329	150.8
447.18338	14.0
447.22437	32.6
447.27841	125.6
447.33133	1361.9
447.39532	32.1
447.4364	19.4
447.50162	9.7
447.5488	35.1
447.81201	13.1
448.05334	14.0
886.87457	17.1
1050.32898	44.7
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009I0O
PEPMASS=447.335155
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=40.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 12.0247; sirius atomic difference: -2C, 4H, 2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009I0O
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009I0O
SCANS=2099
ADDUCT=[M+H]+
EXACTMASS=446.327855487061
FORMULA=N/A
SPLASH=splash10-002b-4791400000-2338770b7a36c807baad
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
35.01376	25.0
43.0188	85.1
44.99771	443.4
45.03223	6.2
57.03411	133.3
57.98946	52.4
58.00503	188.0
58.18945	13.1
59.01402	132.3
59.04926	40.3
69.03529	25.0
72.01238	35.0
73.02759	23.2
73.99937	28.9
85.03289	29.1
85.06529	337.4
87.02624	44.7
87.04522	236.7
87.08439	32.5
95.04926	56.3
97.04	46.8
97.06752	76.1
99.04398	31.4
99.08096	402.9
101.07812	20.1
111.08092	97.3
112.04984	33.5
113.06147	32.0
113.09459	74.2
114.07084	31.6
115.04241	38.6
115.07609	842.9
115.19158	15.3
115.51447	8.2
116.07966	35.0
117.05151	13.0
121.10288	32.2
125.05515	15.1
125.09515	172.0
125.11506	7.6
126.05415	42.4
127.04774	17.1
127.07683	321.1
127.11284	79.0
128.08345	50.3
129.0575	54.1
129.07588	90.0
129.09193	815.3
129.50302	19.1
135.0874	33.8
139.08389	39.0
139.11266	183.4
141.05917	43.2
141.09154	122.8
141.10437	22.3
143.10619	70.1
145.48039	5.0
147.04333	32.7
151.15163	25.6
153.09563	49.8
153.13025	45.5
154.58772	22.0
155.06927	42.2
155.10631	91.9
155.14145	31.9
157.1243	51.0
166.09917	56.3
167.11026	27.3
169.1219	40.0
173.11766	89.1
174.95358	28.0
179.14658	8.1
181.10606	37.8
181.12817	33.0
183.17346	221.8
187.13426	134.4
193.16132	19.5
195.17462	77.4
197.15611	55.2
197.18935	217.7
203.13223	12.1
207.17574	42.0
209.15509	9.4
209.201	6.3
210.32079	18.2
211.13356	26.1
211.1692	684.8
213.16803	65.3
213.18666	46.1
216.13008	32.0
216.62646	19.4
219.13097	43.5
223.17017	142.1
223.20036	14.2
224.17665	40.1
225.18739	447.4
225.21913	12.4
226.18387	21.9
227.16223	132.1
227.20169	160.3
227.92047	7.1
233.0177	22.4
235.14204	26.0
235.1881	35.3
235.21123	119.1
237.18755	65.7
239.16641	81.0
239.19696	20.0
240.1655	56.8
241.12474	21.0
241.16144	83.5
241.18184	443.7
241.50049	14.4
241.68846	10.0
241.73145	9.0
243.15184	21.1
249.22336	162.8
249.98923	10.3
251.16644	50.2
251.20287	323.1
253.16103	42.6
253.18713	92.8
254.19063	12.5
255.13509	22.7
255.17743	141.1
255.19553	435.1
257.17441	17.1
265.18771	32.1
265.21613	194.5
265.39597	14.1
265.45227	12.2
265.57651	26.0
267.19583	114.0
267.22058	44.3
269.17529	17.2
269.21188	103.2
271.19165	49.7
279.2034	34.7
279.22473	24.1
281.21329	124.6
282.22134	39.2
283.16281	10.5
283.22964	70.7
285.21292	18.6
287.18881	29.5
288.80142	38.3
292.20554	45.3
293.21017	34.7
295.2272	122.0
297.18823	32.7
299.18124	23.3
301.20471	34.0
306.20926	11.6
309.24588	19.8
313.21603	15.1
321.00403	41.1
325.24014	27.5
327.23108	16.2
327.26233	30.0
328.22568	26.5
329.22818	11.4
329.28452	48.2
335.29355	17.0
345.24298	30.3
345.2814	137.3
345.99469	6.0
347.29459	115.2
363.1777	42.5
363.25012	20.6
363.29004	173.4
363.82333	15.0
364.29858	62.5
382.69446	6.1
399.22778	41.1
399.2486	94.8
399.30978	174.7
401.30206	10.5
401.33252	37.9
427.29431	24.2
429.25879	75.2
429.32568	173.2
429.37326	11.8
445.23682	24.9
445.26404	21.0
445.31567	261.9
445.51077	5.3
447.22028	36.1
447.23956	56.5
447.33237	1924.1
447.40308	24.0
447.42871	7.2
447.50589	26.7
447.57108	15.1
447.90012	39.0
448.25119	6.0
448.33899	26.2
448.82202	8.1
561.35938	9.0
1210.70215	51.4
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009I0P
PEPMASS=447.3363
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=40.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 12.0258; sirius atomic difference: -2C, 4H, 2O; buddy atomic difference: 4C, 2N, -4O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009I0P
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009I0P
SCANS=2100
ADDUCT=[M+H]+
EXACTMASS=446.32899989624
FORMULA=N/A
SPLASH=splash10-05ot-4792400000-19c743175a9540772b13
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
43.01768	71.8
44.02245	47.8
44.99656	208.1
57.03542	138.4
58.00591	305.4
58.04713	23.0
59.01435	132.1
69.0362	15.0
71.01296	39.0
71.04888	42.1
71.66379	11.0
73.03045	36.5
83.04993	83.7
85.02801	8.1
85.06486	277.5
86.0371	29.5
87.04559	87.0
87.08112	123.1
89.02651	26.1
97.05839	29.0
97.07433	10.1
99.04517	28.1
99.07967	168.1
100.08623	21.1
109.44248	6.0
113.05532	29.2
113.09457	19.3
115.0545	76.1
115.07685	738.4
115.10307	15.6
115.31757	8.0
117.05325	50.1
123.03838	34.5
123.11921	28.5
125.07991	39.5
125.09713	282.8
127.07654	80.9
127.11139	104.4
129.06282	20.0
129.09279	404.9
137.09412	66.1
138.07085	12.1
139.11237	62.1
141.09079	37.8
141.12874	67.1
141.28471	10.0
143.10629	92.2
149.0782	16.6
155.0858	33.3
155.10782	67.0
157.12418	18.6
159.08371	20.0
167.10112	27.5
169.1172	50.1
169.16214	13.0
171.03012	19.6
173.09471	50.4
173.11809	141.6
179.18008	61.0
181.16051	49.0
183.17058	42.6
187.13422	47.0
195.13589	47.0
195.18492	83.2
197.17288	5.1
197.19048	204.1
198.19218	6.4
208.14507	8.6
209.15068	45.7
210.17599	10.0
211.14836	23.4
211.16994	281.1
215.02722	20.0
219.15105	22.1
219.17151	37.2
223.16898	151.3
223.20569	22.1
225.18695	525.8
225.41025	5.0
227.16716	50.0
227.19907	117.5
235.16476	23.6
235.20534	32.0
236.17082	23.1
237.18303	17.5
239.16208	60.4
239.19795	162.0
241.15292	30.5
241.1797	302.9
247.20905	42.7
249.12851	37.9
249.22505	203.8
250.99976	37.2
251.19456	56.7
253.17998	53.0
253.1998	76.0
253.2173	33.5
255.15549	25.4
255.19597	383.1
255.23276	30.4
255.25601	12.8
257.02451	21.1
263.23843	32.0
265.21927	183.3
267.19598	87.3
267.2338	32.9
269.1886	12.0
269.21463	52.0
271.18973	90.0
275.23502	32.1
275.29233	18.1
277.21631	44.2
279.19318	19.1
279.23361	49.0
281.20895	25.1
281.23502	9.0
283.21695	64.6
285.24179	18.2
287.14661	14.5
287.22583	26.6
291.19571	13.3
295.22565	10.0
303.03052	10.2
307.22531	37.2
311.22025	6.8
313.24432	34.3
329.23395	18.2
329.28372	86.2
331.25201	21.2
342.24435	40.4
343.06958	31.1
343.27441	30.1
344.0495	45.1
345.27811	39.8
347.29422	122.4
359.25662	15.0
363.26675	28.3
363.2894	113.4
373.25555	22.0
375.24091	44.0
387.04633	30.2
399.25473	6.2
399.31412	90.1
401.31552	18.9
415.29648	9.9
429.27234	6.4
429.32108	88.7
445.27145	16.9
445.31351	92.5
447.08249	18.6
447.21118	19.3
447.24164	33.1
447.29095	145.3
447.33243	1313.3
447.49194	15.1
448.49194	20.4
448.90237	20.8
735.32178	18.0
900.9762	10.1
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009I0Q
PEPMASS=447.35
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 12.0395; sirius atomic difference: 2C, 4H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009I0Q
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009I0Q
SCANS=2101
ADDUCT=[M+H]+
EXACTMASS=446.3427
FORMULA=N/A
SPLASH=splash10-0002-4910300000-b4ba767b7375ad1dcb77
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
51.43076	1093.7
55.01854	1499.6
55.05486	14001.9
57.03412	1724.2
57.07045	29593.7
59.0497	2002.4
60.42113	1245.8
67.05475	17197.7
69.03407	2826.8
69.0703	42591.2
70.07368	2932.3
71.04956	7888.7
71.08598	34492.1
73.02893	1849.6
73.8511	1423.4
75.46493	1503.4
79.0545	7483.8
81.07016	56385.3
82.07324	4868.3
83.04935	8868.9
83.08578	36455.6
85.06494	9750.4
85.10144	22881.6
86.10458	1500.3
87.04425	10328.4
89.05988	12683.6
91.05448	6557.6
91.83703	1338.5
93.0701	27561.2
94.07357	1605.3
95.0492	10357.3
95.08568	65692.0
96.08904	3552.0
97.0653	11607.4
97.10136	28614.5
98.10458	3412.9
98.98415	1648.8
99.04422	7936.5
99.08045	10416.3
101.06007	2711.6
105.06998	16999.5
107.04936	2925.1
107.0857	47521.6
108.08907	2960.5
109.06504	7491.3
109.10138	54312.2
110.10436	1942.9
111.04404	2017.3
111.08065	9567.2
111.11707	16755.3
112.12	1626.7
113.06017	2616.0
113.09641	2833.3
115.07529	6451.0
117.07018	3132.6
119.08581	22963.5
121.06483	5802.4
121.10133	39014.1
122.10459	2398.7
123.08061	9146.9
123.11701	25802.7
125.05983	7420.4
125.09628	19849.7
125.13236	7252.0
127.0756	6002.7
127.11186	11535.4
131.08546	10574.1
131.83202	1598.4
132.08942	1603.4
133.06462	2716.7
133.08592	1719.7
133.10139	33207.3
134.10452	2001.7
135.08037	9184.2
135.117	29139.3
136.12074	1923.9
137.06023	5772.9
137.09645	8327.9
137.13278	16454.1
139.07547	8693.4
139.11188	12745.2
141.09116	2344.3
143.07047	26796.0
143.08598	6002.6
145.10141	15153.6
147.08032	7778.1
147.1171	18733.5
148.12041	1902.4
149.0583	3269.8
149.09637	13133.6
149.13284	19117.5
150.13638	2943.7
151.07542	8290.7
151.09659	7848.6
151.11192	12736.1
151.14856	7854.0
153.09146	3433.5
153.12753	1916.8
155.07022	3020.9
155.10698	2603.4
157.10115	10180.2
157.12251	19998.6
158.85661	1536.7
159.08073	2367.5
159.1169	18844.7
161.09633	7767.3
161.13261	20672.9
163.11188	6804.2
163.14835	12176.8
165.09108	6530.8
165.12794	3174.3
165.16336	2060.0
167.07034	1858.4
167.10681	9737.8
169.10124	3255.3
171.11734	11539.4
171.13885	2663.7
173.08228	2587.9
173.09636	2593.7
173.13246	16773.9
175.1118	9206.6
175.14832	7314.1
177.09149	1917.5
177.12741	6287.0
177.16429	6624.8
179.10693	5969.5
179.14348	2812.6
181.12244	2040.5
183.10231	2916.4
183.11751	6163.9
185.09642	2588.5
185.11703	2650.2
185.13269	6643.3
187.11237	2944.1
187.14818	8633.5
189.09114	2700.7
189.12767	7278.7
189.16463	8791.7
191.10706	7174.1
191.14346	6188.9
191.17987	3392.9
192.11021	2015.8
193.12228	6796.8
193.19479	2009.2
195.13849	1401.6
197.13303	3483.4
199.1118	1833.5
199.14865	6817.0
201.12762	5538.0
201.16374	6881.9
203.17986	9019.3
205.12242	2416.7
205.15872	1859.9
205.1951	1851.5
207.10139	2214.1
207.13832	6647.4
211.14832	6110.6
213.12721	1551.5
213.16479	2676.1
215.12747	1750.2
215.14534	1949.7
215.17902	2830.0
217.12346	1979.9
217.15947	2596.6
217.19585	7622.4
219.13849	2585.2
219.17433	3211.7
221.11711	2836.5
221.15379	2427.0
225.16415	3404.5
229.16003	2844.3
229.19611	2197.3
231.13713	2315.0
231.17488	2130.0
233.15363	2482.7
235.20625	2480.1
239.1799	1530.0
241.19559	2168.9
243.17561	2732.7
247.17023	2493.2
253.21692	2576.8
257.19055	2104.3
257.22397	1817.1
259.24228	2135.7
271.16913	7285.7
273.1864	2160.0
273.25757	7635.9
279.26862	15692.3
281.24738	10095.3
285.18454	3132.8
287.23914	2279.6
287.27304	2085.3
289.21585	2352.3
297.27951	24141.7
298.28348	2241.4
299.20111	2298.9
301.25296	2167.2
321.23975	30618.3
329.28265	1987.6
331.26306	1902.0
341.28214	2101.7
341.32141	2497.5
342.28476	2253.3
347.29654	2038.3
365.32034	3144.4
369.31598	5623.2
371.29443	2772.6
383.3302	13439.7
385.31094	2647.5
387.32776	15009.6
393.3147	6190.7
395.29462	1899.6
400.32401	1646.1
401.34198	6880.6
403.32053	2774.3
410.35074	2317.3
411.32455	25603.5
412.32486	2862.5
413.30344	11221.3
419.35294	2569.6
428.35818	9245.0
429.33142	57395.8
430.33752	13594.6
431.31534	1870.1
446.31943	6915.8
446.36447	11502.3
447.30066	78254.8
447.34827	69575.8
448.30353	9882.3
448.35031	10521.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009I0R
PEPMASS=447.346924
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 12.0364; sirius atomic difference: 2C, 4H, -1O; buddy atomic difference: 2C, 4H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009I0R
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009I0R
SCANS=2102
ADDUCT=[M+H]+
EXACTMASS=446.339623828125
FORMULA=N/A
SPLASH=splash10-01ot-2576900000-43d8f17f8ba2e1ae2ed3
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
43.05379	110.9
55.05419	176.0
55.52952	31.8
57.03295	136.1
57.06937	207.3
57.09776	11.8
57.22348	57.0
59.04842	183.9
67.05518	99.6
69.0707	538.1
69.10019	16.0
69.11739	5.1
69.29097	10.0
70.30898	155.7
78.04416	76.3
79.05295	95.1
81.06995	411.9
81.09892	24.8
82.44935	25.8
83.04816	82.6
83.08561	346.3
83.2915	12.7
86.09447	91.0
87.95724	56.0
91.0534	405.2
93.06955	395.4
93.11093	8.4
95.08572	271.9
95.12196	8.2
97.10215	296.0
99.08009	154.1
105.40871	47.1
107.05011	32.1
107.08588	384.9
109.10079	612.3
110.06461	52.1
111.08003	76.4
111.11469	73.1
113.09527	161.0
117.06808	115.0
117.09299	11.7
117.11127	6.4
119.08671	349.4
119.11617	26.1
121.06402	335.0
121.10213	372.2
123.11592	82.8
126.02784	17.7
129.0694	112.6
130.53598	19.5
131.08067	50.9
133.05908	22.3
133.10114	508.8
133.15939	9.2
135.07455	219.0
135.11548	210.9
135.35168	77.6
135.50514	11.2
135.76025	13.4
141.09143	111.0
143.08556	99.3
144.11349	99.2
144.15619	5.2
145.09879	95.1
147.07741	303.0
147.11537	300.8
147.14799	13.3
148.11615	19.1
149.09668	165.0
149.13116	273.4
149.47781	25.0
151.14424	138.2
151.23466	56.3
153.12573	52.5
157.0993	271.9
157.15036	5.1
159.11417	160.2
159.3465	27.0
161.0947	59.0
161.13399	263.0
162.03143	13.2
163.15282	67.0
163.32614	6.0
163.37669	15.4
163.57957	9.0
165.09105	217.1
167.08212	57.4
169.10262	260.3
169.12257	216.9
169.18719	5.3
170.10706	85.7
173.12633	13.0
173.54359	14.9
175.1443	198.6
175.1731	11.1
176.4257	10.3
177.13066	90.2
177.15991	121.9
179.10309	306.1
179.13939	153.4
179.17784	161.9
179.2359	5.1
181.04924	135.5
181.12238	259.5
181.17953	12.0
181.39024	31.0
183.11429	182.0
184.065	26.0
184.11633	170.4
184.14723	17.0
185.13167	277.1
185.15913	35.7
187.14786	192.7
187.20158	6.0
187.42535	10.0
189.16304	389.2
191.15067	80.4
191.17513	37.2
191.44096	27.5
193.09972	13.0
193.1626	65.0
194.11432	230.2
194.17851	7.2
196.13779	51.8
199.13954	85.5
199.17766	7.1
201.12508	88.8
201.15933	63.3
203.14111	38.0
203.17708	213.3
205.13022	71.5
205.1926	134.9
206.00314	9.1
207.11359	56.9
207.13451	388.4
207.1705	177.9
207.20773	24.2
208.17003	8.0
209.1869	160.0
211.10847	128.5
211.12708	189.6
211.16101	16.1
213.1617	318.1
215.10051	50.2
215.17784	146.0
217.11945	213.2
217.15877	393.9
217.19122	79.8
217.30293	19.3
219.1351	125.3
219.17497	63.5
219.21008	206.7
220.95021	103.0
221.15312	94.8
222.95285	57.7
223.12637	10.7
223.16467	78.1
223.80135	11.3
225.16235	264.6
225.24481	10.3
227.17455	220.7
227.21858	13.3
227.69046	12.0
229.15863	214.5
229.1942	394.1
229.64691	16.5
231.13919	95.0
231.1736	286.4
231.21243	59.0
232.11699	53.4
232.16486	101.5
233.15631	96.5
233.22569	67.4
235.16988	408.2
235.2007	269.1
235.26213	10.6
236.17505	125.6
237.17844	42.8
238.05817	19.5
238.30556	19.3
239.13814	146.9
239.17953	327.7
241.19197	89.2
243.16554	73.3
243.20825	261.0
245.14838	197.1
245.18524	55.7
245.22833	245.1
246.18756	167.8
246.68259	73.6
247.24182	51.9
249.18065	80.2
251.19762	138.0
253.15283	62.3
253.18872	76.8
253.21974	8.3
254.0891	49.8
254.15466	32.7
255.20903	154.2
255.34801	29.4
257.15256	309.1
257.21487	29.5
259.20227	266.6
259.24054	146.6
259.41794	35.6
261.18445	43.5
261.2168	110.3
263.17004	155.2
263.19586	199.1
265.21536	216.5
266.19443	39.4
267.20499	160.9
269.19611	16.1
269.22394	110.8
271.16531	182.4
271.20013	271.6
271.23776	43.4
273.17566	42.1
273.21329	67.0
273.40533	21.1
274.98923	33.3
275.15994	49.0
275.2717	42.0
277.19199	77.0
277.21567	251.9
277.2775	9.0
278.33823	6.1
279.15543	57.2
279.23123	187.0
279.28992	8.2
281.18652	120.5
283.24405	108.8
283.31589	39.2
285.12106	55.9
285.18622	295.6
285.21661	312.6
285.24652	75.9
287.19254	185.2
287.23117	186.2
287.27484	127.2
287.92267	18.1
289.11566	30.4
289.20288	64.6
291.2251	347.0
291.293	5.5
293.16956	46.2
295.19864	157.7
295.72256	39.5
295.948	150.5
297.22061	134.0
297.25485	152.1
297.30945	5.3
299.11905	47.6
299.20691	237.8
299.98029	77.6
300.19733	71.2
301.21698	182.1
301.24719	359.1
301.63034	33.2
302.21472	106.6
302.23996	39.1
303.23111	176.9
303.26678	44.1
305.24182	458.4
305.32452	6.4
307.2164	12.7
307.26279	131.1
307.66974	21.5
309.21674	82.2
309.25262	207.1
309.81558	160.0
311.22635	57.2
313.2164	332.1
313.24945	276.8
313.86761	24.4
314.21457	88.4
315.26828	68.1
315.30206	109.7
317.20529	88.6
317.24155	54.3
318.21585	26.3
319.21942	12.1
319.26196	489.0
320.26727	264.7
321.20215	50.1
321.2691	172.3
323.57764	49.6
325.2438	93.2
325.95651	12.9
327.23019	203.6
327.25906	110.5
328.23572	67.5
329.28345	165.3
331.22028	59.3
331.26666	307.3
331.72256	20.0
333.04129	42.0
333.24329	111.4
333.2753	264.7
333.35236	11.1
333.47299	19.0
335.2149	213.1
335.27917	15.4
336.21567	14.4
337.23206	147.4
340.22565	33.2
341.24918	138.4
341.31345	38.9
341.77106	23.4
343.00922	9.0
343.26157	113.0
345.23438	17.2
345.28204	131.3
345.32483	5.0
347.2926	159.0
349.22751	106.4
351.29498	136.0
351.74634	72.1
352.6662	23.4
355.26361	130.0
355.29437	52.3
356.10938	11.0
359.25937	105.1
360.24915	40.7
361.2771	77.7
363.25247	141.3
365.00122	18.0
365.27899	174.7
365.31598	62.0
367.29279	274.2
367.36197	10.1
369.31409	166.0
370.13739	6.0
370.31564	122.4
370.92084	20.0
375.24945	107.9
375.30374	280.6
375.32822	197.6
377.64188	8.0
383.29205	49.1
383.33014	367.0
383.40796	7.0
385.31821	50.2
387.19077	185.7
387.28546	32.0
387.32538	1103.3
387.45059	50.2
388.17606	55.6
388.33328	41.1
389.76682	30.4
391.27353	141.9
393.31314	903.8
393.67078	38.7
394.3063	203.4
394.46274	52.6
399.28503	34.8
400.15509	74.3
401.33887	1417.1
402.05151	56.5
402.18274	50.7
402.34265	239.5
402.51117	23.0
410.51819	21.8
411.24738	194.6
411.32431	3760.3
411.46063	13.0
411.74356	23.5
411.91479	28.6
412.19458	25.4
412.25549	46.8
412.33124	385.9
414.7963	15.3
415.18152	114.3
415.3154	109.1
415.34415	54.4
429.23984	59.1
429.29254	29.8
429.33591	2729.0
429.47223	8.1
429.6236	19.4
430.33517	332.8
430.36832	224.5
431.04468	37.1
436.513	24.5
442.44778	28.3
445.62112	27.6
447.09869	69.6
447.11899	76.1
447.19083	33.7
447.24323	43.2
447.34549	6432.5
447.45932	65.7
447.7738	23.0
447.90012	20.9
448.01642	21.2
448.06839	21.9
448.18491	70.3
448.25961	26.2
448.35211	590.4
448.48975	38.9
449.02197	16.9
449.46478	53.8
452.23123	24.4
465.80566	156.6
478.33148	23.0
502.32373	40.1
506.35648	58.3
576.33051	75.0
898.04773	13.2
898.33881	14.2
1063.86975	20.1
1181.43262	62.4
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009I0S
PEPMASS=447.347355
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 12.0369; sirius atomic difference: 2C, 4H, -1O; buddy atomic difference: 2C, 4H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009I0S
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009I0S
SCANS=2103
ADDUCT=[M+H]+
EXACTMASS=446.34005509
FORMULA=N/A
SPLASH=splash10-0002-0234900000-06dd65334649df5927b5
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
105.06777	24.0
111.07144	37.0
121.09588	24.0
127.11275	31.0
133.06184	18.0
135.06316	31.0
135.11301	23.0
147.12119	25.0
159.11551	33.0
160.11552	32.0
161.09955	31.0
161.13293	28.0
162.13301	27.0
165.12373	24.0
169.08224	32.0
173.00671	30.0
178.16585	38.0
185.10057	31.0
185.13585	29.0
187.15129	19.0
187.62402	27.0
189.13394	29.0
189.15894	73.0
193.1234	40.0
195.09351	36.0
195.13297	33.0
196.12469	19.0
203.17766	32.0
206.16667	22.0
213.15955	33.0
215.17752	39.0
217.15643	40.0
219.13622	41.0
223.17372	27.0
238.19135	30.0
241.19427	28.0
245.19102	29.0
249.18716	19.0
250.17755	39.0
257.16449	28.0
259.56741	19.0
262.68918	24.0
271.20255	22.0
271.24344	18.0
273.22595	20.0
277.21875	19.0
278.10297	25.0
279.16696	32.0
281.22357	27.0
285.21918	31.0
286.26105	19.0
287.19788	26.0
287.27609	20.0
295.20474	21.0
296.207	35.0
297.25046	31.0
298.29767	20.0
298.55981	23.0
299.53445	25.0
300.09207	25.0
300.19833	24.0
302.21606	33.0
303.22327	49.0
305.24652	31.0
307.18958	28.0
309.21893	28.0
313.21216	27.0
313.24734	64.0
317.2514	27.0
322.28577	48.0
325.25085	37.0
327.23944	19.0
329.28085	24.0
336.27454	32.0
341.24951	45.0
341.3212	32.0
345.29367	72.0
347.29388	26.0
349.24283	23.0
351.26123	20.0
369.30951	18.0
371.3262	16.0
375.25684	18.0
376.31445	33.0
378.32507	18.0
383.31961	22.0
384.31549	19.0
385.31683	35.0
387.19736	16.0
387.3175	23.0
388.3027	20.0
389.33817	222.0
390.34576	26.0
393.31699	36.0
400.32648	27.0
401.33908	116.0
403.35989	238.0
411.29398	17.0
411.3334	113.0
412.32983	92.0
413.3378	82.0
414.3027	26.0
414.34753	29.0
419.38461	31.0
427.31741	22.0
429.33322	174.0
430.34613	126.0
431.13251	21.0
431.34964	99.0
434.1506	16.0
445.22339	29.0
445.29648	24.0
445.34955	77.0
446.31268	23.0
446.35306	37.0
446.39417	29.0
447.2438	41.0
447.34906	533.0
448.35498	220.0
449.29453	39.0
449.35254	65.0
450.31305	35.0
450.36328	40.0
451.28076	17.0
451.33374	29.0
456.17603	17.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009I0T
PEPMASS=447.347416
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 12.0369; sirius atomic difference: 2C, 4H, -1O; buddy atomic difference: 2C, 4H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009I0T
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009I0T
SCANS=2104
ADDUCT=[M+H]+
EXACTMASS=446.340115924072
FORMULA=N/A
SPLASH=splash10-01ot-3868900000-2d6ce986e11d3de42af5
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
53.03724	111.2
55.05408	780.4
57.07022	207.5
67.05406	602.0
69.07138	411.6
71.04839	68.7
71.08604	152.8
71.36475	14.0
72.05395	257.0
81.06992	329.8
83.08484	377.0
86.06618	168.6
91.05524	11.0
95.04797	76.3
95.08469	261.7
97.09975	101.1
99.1156	164.0
99.1554	7.0
105.07072	141.5
107.08459	146.5
109.06374	176.2
109.10109	714.5
109.14546	9.1
111.11362	33.3
113.09359	79.0
115.07195	81.5
119.08309	403.3
119.12508	8.9
121.10281	285.3
123.0776	76.5
123.11729	240.2
123.14878	17.8
123.37348	42.1
125.02456	58.1
125.08701	19.8
129.0674	242.5
129.11601	9.1
131.08522	200.3
131.12813	8.0
132.09	114.1
133.09903	29.1
133.94562	48.5
135.11555	291.0
137.09555	193.8
137.1299	88.7
139.11182	71.3
139.14891	122.5
139.1694	17.2
143.08577	148.6
143.10405	156.8
144.0692	225.7
145.09981	127.5
147.11536	173.4
147.8196	39.0
149.09322	373.7
149.13322	291.3
151.15707	38.6
157.08104	73.3
159.1153	116.5
159.15291	6.1
160.54666	5.0
161.09583	91.9
161.13086	454.0
162.37163	43.3
163.14917	181.9
165.09102	70.9
167.10667	109.9
167.13971	78.4
169.09953	138.1
173.09192	48.6
173.12816	60.4
175.10861	158.0
175.14999	100.0
175.84074	15.0
177.08107	173.2
179.10484	273.4
179.17598	202.2
181.09996	32.2
184.07408	38.6
185.01118	213.3
185.09004	42.7
185.13242	100.0
185.4875	39.7
187.14391	117.4
189.13078	160.0
189.16455	97.9
191.17372	202.0
196.17795	109.9
197.13301	83.9
197.30899	26.6
197.43901	36.6
197.61966	23.2
199.02029	43.2
199.10728	38.6
199.14871	207.9
201.12964	91.8
201.1582	57.9
203.13832	105.7
203.17467	242.3
203.23203	5.1
203.65121	15.1
204.14629	84.9
205.19159	198.1
207.14284	143.0
207.2075	48.6
209.12346	79.3
209.15179	91.7
210.14084	190.8
210.2672	21.0
211.14415	177.0
213.15987	184.3
217.11995	111.0
217.15039	14.0
217.4913	9.5
223.14592	27.0
223.1667	15.0
225.1279	59.4
225.15971	186.0
227.06046	63.8
227.17522	27.8
227.20076	13.6
229.11728	51.1
231.16708	137.0
231.20969	265.5
231.25827	9.3
234.1564	14.1
235.20064	51.2
237.17984	134.4
239.13733	109.6
241.1946	73.8
243.17238	91.3
243.21017	238.5
244.57953	47.9
245.22501	22.0
246.23338	74.1
246.5677	68.1
247.17198	82.8
247.20035	45.1
247.23863	21.2
249.18456	260.3
249.4696	19.5
251.1965	51.5
253.1911	99.7
255.21419	47.0
257.15781	85.9
257.21939	60.8
259.15982	73.9
259.20193	153.0
259.23553	47.1
260.20859	24.8
262.26218	41.1
263.22653	20.0
267.21805	30.5
269.22382	186.0
270.24078	61.4
271.16705	28.0
271.19574	48.0
273.1806	105.1
273.21909	61.4
273.2547	186.4
275.19876	172.4
277.17563	151.0
277.21521	187.6
279.22549	76.1
283.20532	124.2
285.18033	45.4
285.78821	26.0
287.1962	73.3
287.23721	244.6
289.25128	46.8
291.23248	112.2
291.27777	8.2
293.08594	64.6
293.24704	63.1
294.24692	59.1
295.23779	34.1
295.38715	38.6
296.1059	52.9
299.19681	93.4
299.23807	256.8
299.26224	102.3
299.5376	13.2
301.65387	28.5
303.18933	223.0
303.22946	405.7
303.2659	168.0
303.32318	11.1
305.16379	34.5
305.24704	310.0
307.23407	71.1
309.24475	64.0
311.23056	77.6
313.21738	439.6
313.24854	374.2
313.30649	8.1
313.52405	43.7
314.22003	128.7
315.08264	128.6
315.22614	103.5
316.22476	43.4
317.20734	64.7
317.24731	334.2
317.2955	23.0
318.24445	66.6
319.20166	146.2
319.22125	108.2
319.2612	200.4
321.20544	112.3
322.9711	22.4
323.23685	143.1
327.22971	199.4
327.26471	199.0
329.28082	137.5
330.24741	35.0
331.25616	213.7
331.34836	18.8
333.23987	438.3
337.24869	172.2
337.28336	87.0
341.24734	204.9
341.94321	74.6
342.16727	74.5
342.25143	63.9
343.01141	71.8
343.25732	136.0
343.29202	55.9
345.18829	38.3
345.24173	70.4
345.28528	110.2
347.2908	151.6
348.30951	12.0
349.27814	53.4
349.32401	15.1
351.25113	44.7
357.27682	182.6
361.25858	61.0
365.31113	140.2
369.3241	70.5
373.27655	54.1
375.3002	396.1
377.11407	57.4
379.30136	142.1
383.2944	53.9
383.32321	201.2
385.30786	108.1
386.56528	31.4
387.32693	1012.0
387.74762	10.8
388.27783	61.9
388.32422	52.5
388.36639	51.1
389.16162	70.0
391.1293	118.2
391.27832	164.3
393.28391	165.1
393.31421	328.1
397.3064	50.3
401.3396	836.2
401.43948	17.5
402.34534	82.0
403.31998	255.1
405.14969	93.1
406.23111	107.9
407.52563	41.2
411.32495	1559.6
411.64987	6.1
412.12949	25.1
412.16495	13.2
412.32999	334.2
415.22842	36.3
419.3465	80.2
429.16821	33.3
429.28976	116.5
429.33542	1724.8
429.5408	16.9
429.66605	69.6
429.74545	20.4
430.26184	39.7
430.33356	63.8
431.7514	28.8
444.34283	15.5
446.27975	25.0
446.62891	9.4
446.73398	26.6
447.24899	172.1
447.30579	1719.3
447.34573	2223.0
447.43384	47.2
447.53067	5.3
447.58679	29.7
447.75024	34.1
447.98575	34.1
448.10876	90.5
448.25076	21.1
448.31601	95.7
448.34775	428.0
448.72232	8.0
449.207	17.7
449.75208	23.6
462.70792	13.1
502.3385	71.6
543.41785	17.0
578.25836	62.5
669.8609	34.5
845.48846	15.4
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009I0U
PEPMASS=447.347702
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 12.0372; sirius atomic difference: 2C, 4H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009I0U
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009I0U
SCANS=2105
ADDUCT=[M+H]+
EXACTMASS=446.34040202636703
FORMULA=N/A
SPLASH=splash10-01ot-3797800000-a940a7ca38e57a8fcc55
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
38.96338	169.6
41.03823	152.9
43.01723	298.4
43.05509	913.2
43.08073	27.4
55.01698	144.4
55.0552	1059.3
55.0834	34.6
55.6272	40.4
57.0331	242.0
57.07012	571.0
67.05464	353.1
69.07027	1093.4
71.04984	149.4
71.08549	397.5
73.06506	199.8
79.05384	117.6
81.07021	1916.6
83.04985	163.0
83.08611	1400.5
83.12212	13.4
83.24363	23.6
83.28967	9.6
84.08916	24.1
85.0647	272.2
85.1016	1074.9
85.13834	23.3
85.66536	45.5
87.04176	218.3
87.08047	151.6
91.05357	304.9
91.27135	8.4
93.06852	675.5
93.32339	31.6
94.11012	32.0
95.08529	1351.0
95.1228	19.2
95.86913	7.0
97.06468	33.0
97.08301	158.8
97.10003	1363.4
98.10486	17.4
99.08063	444.3
99.121	12.0
99.23503	22.6
99.5817	11.3
101.06147	107.9
101.0958	5.0
101.11268	125.1
105.07004	923.1
105.58799	26.6
107.08585	894.0
108.08774	196.8
109.06585	235.1
109.10105	899.0
109.14281	8.0
110.10461	109.5
111.0424	98.8
111.11591	523.6
113.05896	143.3
113.09599	177.8
114.99579	8.1
115.03995	264.4
117.0688	212.6
117.4966	21.0
119.0859	811.9
119.1255	14.3
120.09673	11.1
121.06142	41.6
121.10152	387.2
121.1394	8.1
121.34234	13.1
123.04243	50.5
123.07925	394.8
123.11725	942.3
123.26523	23.2
123.59431	33.1
124.11978	117.4
125.05788	264.1
125.09715	92.1
127.07748	18.3
129.06943	117.0
131.0856	578.8
131.29944	45.1
131.3578	28.5
133.06491	191.2
133.10129	965.0
133.25424	18.8
133.9791	59.4
135.07838	181.6
135.11653	714.3
135.29012	31.0
137.09689	199.4
137.13161	389.3
139.06978	26.3
139.10986	100.4
141.08157	162.0
141.12506	32.2
143.08626	45.6
143.49245	5.1
143.79665	26.8
145.06226	123.3
145.10156	474.7
145.23065	11.0
147.08069	59.1
147.11647	636.3
147.29153	13.4
148.76807	28.6
149.09328	272.4
149.13315	92.5
149.64713	30.4
150.13727	38.4
151.07277	432.6
151.10599	112.0
151.14784	582.6
151.19559	10.0
153.1282	211.0
153.16467	12.2
155.08455	213.9
157.00826	151.1
157.10228	139.0
159.08073	157.9
159.11868	270.4
159.36247	46.5
160.11923	85.8
161.09627	362.7
161.13322	1846.1
161.19144	76.7
162.13403	186.4
163.11417	220.2
163.14586	424.6
163.20561	9.0
163.35606	14.1
164.14742	148.5
164.19165	8.7
165.12402	149.4
165.16658	460.2
167.08011	22.3
167.09814	60.2
167.62572	67.4
168.07352	10.6
169.11575	102.8
169.2628	36.0
170.10539	57.0
171.11528	228.1
171.13719	236.0
173.09363	229.9
173.13263	350.8
174.26215	10.4
175.07248	131.8
175.11011	633.6
175.14748	657.7
175.35066	68.4
177.09227	135.6
177.13278	37.2
177.16504	413.4
178.09489	58.3
178.48363	15.0
179.08638	260.1
179.10442	308.3
179.13957	175.0
179.17737	275.7
179.79607	17.0
181.08577	150.2
181.101	129.1
183.11809	413.6
183.13376	250.3
183.18791	7.1
184.07324	81.3
185.09503	143.4
185.13136	389.5
186.07335	186.8
186.13834	214.8
186.16518	14.0
187.10997	53.4
187.14694	1023.5
189.12497	212.3
189.16214	466.0
189.21483	11.0
191.11018	86.7
191.14159	319.0
191.17946	1165.0
191.23828	7.1
192.10513	24.1
192.13939	39.0
193.10504	171.8
193.13885	166.9
193.15596	216.7
193.19382	208.6
195.13954	117.4
195.17593	107.8
197.13087	219.0
197.41402	84.1
199.14767	329.3
200.1555	30.2
201.12604	321.7
201.16519	991.3
201.30775	31.1
201.4411	13.4
201.67395	49.8
202.16725	38.2
203.10768	117.1
203.14439	442.5
203.1792	495.4
203.23161	19.2
204.10983	121.5
204.32883	18.0
205.12083	182.0
205.15921	124.7
205.19948	272.8
207.1145	246.8
207.13593	799.9
207.17044	209.0
207.21297	157.6
207.28156	21.0
207.55267	17.0
209.15216	318.0
209.19052	73.2
209.29601	15.1
209.70575	63.7
210.15091	150.2
211.10013	63.4
211.145	322.8
213.12984	23.2
213.16397	283.5
214.17632	33.7
215.10602	253.1
215.14203	478.0
215.17807	401.8
216.1812	303.7
216.24809	8.0
217.12402	82.3
217.15981	621.1
217.19415	515.5
217.63716	11.2
218.19159	23.6
219.13795	127.1
219.17099	213.1
219.20284	85.8
221.11307	223.9
221.15401	740.1
221.20116	13.6
221.22365	40.3
221.48958	27.8
222.1936	263.0
222.24788	11.1
223.13518	17.1
223.16975	787.7
223.22264	32.5
223.4437	13.6
224.03447	48.3
225.12396	44.0
225.15767	127.2
225.66721	47.8
227.14528	135.8
227.17624	265.6
229.119	125.0
229.16423	411.1
229.17978	364.0
229.49133	7.0
230.16087	54.0
231.13702	60.0
231.17111	195.8
231.2063	14.0
231.50287	16.0
231.64046	12.0
231.67752	17.0
231.88316	29.1
232.21198	43.3
233.11653	115.5
233.15207	310.4
233.18515	75.8
233.2243	191.0
233.98447	39.8
235.13017	53.3
235.16838	1201.0
235.55765	34.0
235.91559	30.3
236.172	356.3
237.1832	947.1
239.15257	9.1
239.1888	65.4
240.18796	66.5
241.15669	131.6
241.19638	459.0
241.56793	17.1
241.93562	37.0
243.14133	365.3
243.17445	450.4
243.21104	240.1
245.15198	343.4
245.18777	664.7
245.22632	333.2
245.49152	17.1
246.19093	123.6
246.22609	55.5
246.79549	21.6
247.13367	167.4
247.16919	955.0
247.24214	151.9
247.56638	14.0
247.67773	97.3
249.1636	216.5
249.18542	663.3
249.25452	5.0
249.50714	19.0
250.15181	80.3
250.18423	64.8
250.99968	56.7
251.15257	88.6
251.17528	183.9
251.20201	330.1
252.20601	44.0
253.14354	99.5
253.16238	85.0
253.19411	597.3
253.7244	53.6
254.19261	50.3
255.21155	254.8
255.32085	90.0
256.21475	47.7
257.15329	755.5
257.22537	204.7
257.63593	6.2
257.90411	54.3
257.93762	15.0
257.97623	19.8
258.16898	94.5
258.19495	47.1
259.16888	244.2
259.20715	293.0
259.2403	616.4
259.39737	15.2
259.63828	25.7
261.15121	199.2
261.17868	65.2
261.21655	148.8
261.26035	26.0
262.18796	95.4
263.16998	448.0
263.19885	809.3
263.22678	186.7
263.59302	34.9
265.18054	63.6
265.21863	448.9
265.59528	33.0
267.17242	108.2
267.20813	391.1
268.2153	147.4
268.25021	11.7
268.95544	33.8
269.18384	9.3
269.22659	417.8
271.16733	301.0
271.20392	209.5
271.2366	217.0
271.59647	27.0
272.19849	59.0
272.26141	30.0
273.18954	8.7
273.2157	277.8
273.25214	116.0
273.61945	31.9
274.61246	92.5
275.16257	407.8
275.19888	378.0
275.24808	84.4
275.46722	61.3
276.10953	52.4
276.17151	16.0
276.26974	18.1
277.19003	112.4
277.21527	1223.3
277.2883	85.1
278.05902	25.0
278.21558	54.6
279.21155	296.0
279.22662	206.5
280.27246	26.4
281.18881	80.4
281.22806	24.2
281.40863	34.1
282.23318	77.4
283.16821	110.4
283.2023	213.5
283.23819	74.7
283.4697	31.2
285.18445	85.0
285.22217	768.3
285.2963	29.1
285.53076	12.1
285.68167	77.7
286.22977	111.6
287.20319	344.2
287.24246	185.2
287.83298	44.1
288.15756	16.0
289.17358	11.0
289.21475	437.4
289.24664	214.5
289.29419	12.0
290.18008	48.4
290.2879	86.7
291.16418	22.1
291.23224	406.0
292.22882	124.1
293.17737	179.1
293.24094	107.6
293.44727	15.0
295.20227	320.1
295.24051	169.7
296.24783	48.0
297.21964	117.8
297.25873	191.0
299.19977	523.5
299.23615	222.0
299.2757	171.9
299.33234	7.1
299.74976	26.3
300.20306	50.5
301.2139	387.6
301.25211	686.9
302.22256	39.3
302.43298	20.8
303.07269	21.6
303.19962	74.1
303.23221	609.1
303.32858	6.1
303.58603	11.9
305.22495	400.3
305.24854	516.7
306.24359	89.5
307.15018	35.9
307.19803	79.4
307.24268	102.3
307.3696	20.1
309.2171	170.1
309.26041	383.3
309.32214	22.4
309.35208	52.4
309.45825	32.3
311.23666	141.9
311.27322	267.2
312.27161	192.7
313.21567	1020.4
313.25046	862.7
313.31985	16.8
313.4823	13.2
315.22842	524.9
315.26663	132.8
315.29993	46.5
315.77899	22.0
316.24078	26.0
317.21097	211.8
317.2482	656.4
317.91599	35.6
318.09439	9.0
318.24454	107.5
319.22272	119.9
319.26666	347.0
319.63443	44.4
320.25757	80.2
321.20889	242.4
321.23492	109.2
321.26428	38.3
321.8613	30.7
323.2352	439.0
325.25604	199.1
325.28323	132.9
325.45526	42.4
327.23001	872.7
327.26132	482.1
328.0517	37.6
328.27182	102.0
329.21698	84.4
329.24475	329.1
329.28412	297.0
330.25116	117.3
331.22571	426.3
331.26266	919.7
331.3287	17.3
332.24554	276.4
332.46881	39.2
333.24512	323.1
333.27975	714.3
335.22253	286.5
336.22147	135.7
336.32452	10.9
337.25134	514.6
341.24863	1000.4
341.60477	25.0
342.26303	31.1
343.01788	204.5
343.26086	294.9
345.23862	294.8
345.28122	709.6
347.29568	409.4
349.23105	165.3
349.2829	21.2
349.31506	65.6
349.91003	109.4
349.96567	12.0
350.4928	6.0
351.302	163.1
352.26205	153.3
353.53314	14.4
354.54892	94.8
355.26093	98.9
357.27509	102.0
359.25705	314.0
359.29071	111.0
360.25482	87.1
361.31097	116.0
363.18393	84.0
363.25015	55.0
363.46902	35.3
365.27728	210.8
365.31946	505.9
365.39429	16.0
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369.276	172.3
369.31314	645.5
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369.84808	30.3
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370.28781	57.2
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373.2663	104.2
373.31094	68.8
373.34839	53.8
373.79874	108.9
374.16223	22.4
375.1489	6.3
375.30469	659.5
376.24902	19.0
377.27158	502.2
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379.71063	31.2
383.29654	172.4
383.33078	953.5
383.62241	19.1
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430.689	51.1
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447.28577	434.6
447.34604	12752.5
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447.65601	14.3
447.78082	49.5
447.80786	43.1
447.92059	30.3
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448.03406	36.8
448.08038	20.0
448.19061	21.1
448.24918	19.0
448.3027	72.1
448.34863	1027.6
448.56616	49.1
449.81396	29.4
450.37982	39.5
457.61447	64.1
465.97504	11.0
466.14496	15.1
502.32874	28.2
504.3338	29.0
520.25397	37.6
530.24268	18.0
537.47412	39.0
638.29169	91.5
647.41455	20.4
658.38342	9.3
709.54108	11.0
876.61731	13.2
1010.91675	14.0
1102.94885	103.9
1125.89819	21.1
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009I0V
PEPMASS=447.347802
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 12.0373; sirius atomic difference: 2C, 4H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009I0V
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009I0V
SCANS=2106
ADDUCT=[M+H]+
EXACTMASS=446.340501795373
FORMULA=N/A
SPLASH=splash10-01ot-3786900000-db8bdc1dc9ebff33008a
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
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105.0688	521.0
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107.12093	7.2
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009I0W
PEPMASS=447.351505
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
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INCHI=N/A
INCHIAUX=N/A
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009I0X
PEPMASS=447.379192
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 12.0687; sirius atomic difference: 3C, 8H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009I0X
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009I0X
SCANS=2108
ADDUCT=[M+H]+
EXACTMASS=446.37189222
FORMULA=N/A
SPLASH=splash10-01r2-0553900000-da2bfba80f6634308b74
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009I0Y
PEPMASS=447.37972
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 12.0692; sirius atomic difference: 3C, 8H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009I0Y
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009I0Y
SCANS=2109
ADDUCT=[M+H]+
EXACTMASS=446.37241985
FORMULA=N/A
SPLASH=splash10-002b-0563900000-48b57e75d01c6a7ea45b
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
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PEPMASS=447.380132
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 12.0696; sirius atomic difference: 3C, 8H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009I0Z
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009I0Z
SCANS=2110
ADDUCT=[M+H]+
EXACTMASS=446.3728316
FORMULA=N/A
SPLASH=splash10-01ot-0674900000-46b7ccbc0999cd1a5d40
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
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PEPMASS=447.380265
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 12.0698; sirius atomic difference: 3C, 8H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009I10
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009I10
SCANS=2111
ADDUCT=[M+H]+
EXACTMASS=446.37296498
FORMULA=N/A
SPLASH=splash10-01ta-0454900000-cef8911060be7da93540
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
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PEPMASS=447.380318
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=32.0
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FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 12.0698; sirius atomic difference: 3C, 8H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009I11
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009I11
SCANS=2112
ADDUCT=[M+H]+
EXACTMASS=446.37301797
FORMULA=N/A
SPLASH=splash10-03fs-0677900000-9232eeb49e8f20f962ce
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
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END IONS

BEGIN IONS
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PEPMASS=447.38041
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 12.0699; sirius atomic difference: 3C, 8H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009I12
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009I12
SCANS=2113
ADDUCT=[M+H]+
EXACTMASS=446.37310987
FORMULA=N/A
SPLASH=splash10-0002-0564900000-1974392e11c9c927176a
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
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END IONS

BEGIN IONS
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=32.0
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DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
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LIBRARYQUALITY=4
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USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009I13
SCANS=2114
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END IONS

BEGIN IONS
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PEPMASS=447.380717
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=32.0
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FILENAME=C26_library_final.mzXML
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ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
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DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009I14
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009I14
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END IONS

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PEPMASS=447.38092
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=32.0
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FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 12.0704) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009I15
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009I15
SCANS=2116
ADDUCT=[M+H]+
EXACTMASS=446.37362041
FORMULA=N/A
SPLASH=splash10-002b-0574900000-ffa89967da1c7056af85
MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Bruker
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BEGIN IONS
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=32.0
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DATACOLLECTOR=helenamrusso
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INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009I17
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=32.0
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009I18
PEPMASS=447.381333
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 12.0708; sirius atomic difference: 3C, 8H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009I18
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009I18
SCANS=2119
ADDUCT=[M+H]+
EXACTMASS=446.37403345
FORMULA=N/A
SPLASH=splash10-002b-0553900000-5171b46ef6a89e4d4b56
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
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PEPMASS=447.381473
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 12.071; sirius atomic difference: 3C, 8H, -2O; buddy atomic difference: 3C, 8H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009I19
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009I19
SCANS=2120
ADDUCT=[M+H]+
EXACTMASS=446.37417321
FORMULA=N/A
SPLASH=splash10-0002-0564900000-4f0e53cc3af86d4f2864
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009I1A
PEPMASS=447.381742
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 12.0712; sirius atomic difference: 3C, 8H, -2O; buddy atomic difference: 3C, 8H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009I1A
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009I1A
SCANS=2121
ADDUCT=[M+H]+
EXACTMASS=446.37444183
FORMULA=N/A
SPLASH=splash10-0002-0566900000-5d482daf086b222b3c3a
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009I1B
PEPMASS=447.382622
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 12.0721; sirius atomic difference: 3C, 8H, -2O; buddy atomic difference: 3C, 8H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009I1B
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009I1B
SCANS=2122
ADDUCT=[M+H]+
EXACTMASS=446.37532221
FORMULA=N/A
SPLASH=splash10-01pk-0655900000-1695510d750ab9f9343c
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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1800.11755	20.0
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1963.66479	20.0
1989.52649	20.0
1997.26648	20.0
2004.10474	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009I1C
PEPMASS=447.383586
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 12.0731; sirius atomic difference: 3C, 8H, -2O; buddy atomic difference: 3C, 8H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009I1C
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009I1C
SCANS=2123
ADDUCT=[M+H]+
EXACTMASS=446.37628604
FORMULA=N/A
SPLASH=splash10-0002-0610900000-1ccb7a48c6b7aa29336f
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
79.05235	28.0
109.10049	25.0
111.11841	29.0
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136.07965	60.0
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137.13431	17.0
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139.07408	67.0
141.16171	39.0
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149.09084	51.0
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153.16589	22.0
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202.09941	25.0
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241.52718	32.0
241.72755	18.0
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307.3038	25.0
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360.12137	19.0
382.59619	14.0
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399.23364	26.0
400.24109	18.0
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427.35721	35.0
429.31024	39.0
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430.33511	27.0
430.3858	102.0
431.01501	26.0
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440.37894	15.0
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445.17117	20.0
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445.28503	45.0
445.31592	30.0
445.3689	117.0
446.2507	59.0
446.36554	55.0
446.61932	15.0
447.29077	95.0
447.38168	569.0
448.34119	26.0
448.39255	101.0
449.2052	64.0
449.29868	24.0
450.1853	18.0
463.99191	17.0
570.34546	26.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009I1D
PEPMASS=447.93
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Hybrid FT
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 12.6195) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009I1D
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009I1D
SCANS=2124
ADDUCT=[M+H]+
EXACTMASS=446.9227
FORMULA=N/A
SPLASH=splash10-0ufr-0028900000-d560098dd322020d954e
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Ion Trap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ FT Ultra
IONIZATION=ESI
CHROMATOGRAPHY=LC
136.29305	5.0
142.98299	9.3
147.07901	8.0
156.08333	1.4
159.04028	7.0
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166.12569	4.6
174.14438	7.8
175.11061	8.5
176.22325	4.0
180.0	2.3
180.9453	6.8
181.98994	9.3
186.13976	16.4
187.25	1.0
188.12935	3.3
189.91988	13.1
193.83333	1.7
204.20262	8.5
206.27867	6.3
211.17671	8.4
217.25195	7.6
219.3382	7.1
223.16782	11.2
223.96988	4.7
225.21283	5.1
226.97575	8.8
229.04572	16.0
230.00844	7.5
231.0	1.4
233.00116	11.2
233.83334	1.3
235.23073	20.9
237.04744	3.8
238.15343	7.3
239.94283	5.1
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243.48508	12.0
244.0153	8.6
245.18143	10.5
248.2561	6.8
249.16843	5.2
250.27748	14.8
251.11737	2.5
253.21527	16.7
254.20374	4.2
255.08334	1.4
257.1922	24.3
259.14435	16.1
260.54413	4.1
261.28397	8.7
262.33334	1.3
264.03503	10.1
269.24878	16.3
270.23676	8.2
272.02603	4.9
272.83334	1.3
273.54196	16.0
274.1572	13.0
276.04016	3.8
279.1601	14.2
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281.0	2.1
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287.20959	4.3
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290.08951	29.4
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319.89047	3.7
320.74597	27.9
321.38318	13.8
323.0871	6.4
323.9577	7.7
325.24634	9.7
326.21576	13.8
326.875	20.9
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329.28323	23.3
331.09814	15.3
331.9209	22.9
333.3949	15.3
334.29291	17.2
335.33173	6.5
336.16599	50.1
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338.03131	6.6
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342.26999	20.9
344.27594	6.6
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346.41592	7.3
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349.26819	24.8
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352.25183	9.9
355.28375	9.2
356.25482	14.5
357.19669	5.0
358.1803	43.0
359.25903	13.1
361.21185	26.5
362.13095	57.8
363.23026	38.6
364.14441	13.0
366.23761	42.3
367.38678	8.3
368.07867	5.7
369.08377	5.4
369.95459	3.0
370.49527	15.2
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372.13605	15.7
373.17038	26.6
374.29977	20.6
375.15421	19.0
376.25018	12.8
377.27045	11.9
379.12866	143.4
379.84531	36.4
380.4216	26.4
383.31189	9.7
384.21967	5.3
385.04388	31.6
386.28564	34.7
387.09311	77.8
388.22778	52.9
389.06708	120.3
390.25565	25.2
391.31586	23.7
394.43011	12.2
398.29474	6.7
400.28183	11.4
401.11401	161.4
402.15115	133.5
403.2406	204.4
404.271	63.8
405.3418	11.3
406.09973	65.7
406.95148	2.8
411.24649	112.5
412.24384	26.3
413.19806	19.7
415.16019	13.0
416.18607	39.6
417.38904	33.4
418.11264	36.6
419.14401	51.0
420.17697	89.2
421.11591	12.1
428.01724	14.6
428.53372	31.7
429.21591	207.0
430.23828	230.9
431.2865	50.8
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433.11438	31.0
438.67868	17.7
439.25	1.6
447.32202	114.6
448.2742	103.3
449.42441	12.7
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009I1E
PEPMASS=448.292512
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 12.982; sirius atomic difference: -3C, -5H, 5N, -1O; buddy atomic difference: -3C, -5H, 5N, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009I1E
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009I1E
SCANS=2125
ADDUCT=[M+H]+
EXACTMASS=447.2852117
FORMULA=N/A
SPLASH=splash10-01ot-0595800000-3a0b080c9785713c5b31
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
88.01783	56.0
97.10381	448.0
101.06529	200.0
107.08605	280.0
129.05229	252.0
133.06348	672.0
134.76456	52.0
141.11487	156.0
143.0984	44.0
155.10211	196.0
156.06172	248.0
169.12395	244.0
171.09708	80.0
174.07169	208.0
175.07095	124.0
181.12372	120.0
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187.12724	232.0
188.13304	188.0
189.11047	224.0
190.14252	172.0
191.11691	256.0
196.11528	188.0
197.13834	332.0
202.02214	196.0
213.11383	224.0
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221.11909	240.0
225.04733	256.0
227.12755	748.0
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231.13901	212.0
234.64604	88.0
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240.03926	204.0
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244.15785	248.0
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251.11664	44.0
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261.03198	204.0
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283.08517	284.0
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450.25934	76.0
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450.29398	180.0
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451.29895	184.0
451.33163	216.0
607.90381	176.0
752.32867	208.0
922.64459	24.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009I1F
PEPMASS=449.141296
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 13.8308) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009I1F
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009I1F
SCANS=2126
ADDUCT=[M+H]+
EXACTMASS=448.133996386719
FORMULA=N/A
SPLASH=splash10-0aor-0229400000-e7242f151f459e162dcf
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap Velos
IONIZATION=ESI
CHROMATOGRAPHY=LC
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121.09391	4.4
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194.18491	9.4
195.64459	8.0
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237.42337	6.2
238.26483	16.1
239.16229	3.9
242.60852	6.4
245.21967	5.7
259.21658	18.5
261.01233	4.9
263.30576	8.1
269.10535	10.7
279.16144	8.5
285.15616	8.4
289.35056	14.4
296.34503	4.1
299.60315	4.3
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311.35297	11.8
315.36511	7.0
316.75232	15.7
318.37357	8.0
325.37387	6.5
329.28494	2.6
331.44299	9.9
339.30649	3.1
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347.29718	7.0
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351.24664	16.0
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359.3024	25.8
364.3551	17.1
367.0835	113.4
368.96393	10.6
371.63742	5.9
372.48169	3.9
373.5517	13.7
375.26245	14.0
380.96869	6.4
383.91437	9.5
387.108	5.0
389.02957	64.9
391.27594	14.4
403.43936	2.7
404.19339	9.1
405.34274	64.0
407.45987	10.8
413.39078	59.8
416.35599	10.4
417.32516	9.3
421.33432	3.2
431.38068	15.3
435.6008	3.8
448.30875	38.6
449.48041	8.5
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009I1G
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MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
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DATACOLLECTOR=helenamrusso
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INCHI=N/A
INCHIAUX=N/A
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USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009I1G
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INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap Velos
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361.11084	8.2
363.19348	30.1
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367.10394	99.6
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386.39258	8.1
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397.2001	13.4
404.27615	7.7
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412.47348	10.0
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415.34296	26.7
419.15756	48.9
421.06625	6.7
427.04694	14.2
430.43985	4.3
431.25751	124.1
432.27359	13.2
449.22141	45.0
END IONS

BEGIN IONS
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PEPMASS=449.251101
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009I1H
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009I1H
SCANS=2128
ADDUCT=[M+H]+
EXACTMASS=448.24380058
FORMULA=N/A
SPLASH=splash10-0f6t-0696800000-f79749f0233e5d98dd3d
MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009I1I
PEPMASS=449.273163
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 13.9627; sirius atomic difference: -8C, -6H, 6N, 2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009I1I
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009I1I
SCANS=2129
ADDUCT=[M+H]+
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FORMULA=N/A
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MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap Velos
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009I1K
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009I1L
PEPMASS=449.30266
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 13.9922; sirius atomic difference: -4C, 2H, 2N, 1S) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009I1L
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009I1L
SCANS=2132
ADDUCT=[M+H]+
EXACTMASS=448.29536009
FORMULA=N/A
SPLASH=splash10-0002-0445900000-58490384af3b06d1fb7a
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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1955.33069	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009I1M
PEPMASS=449.303483
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 13.993) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009I1M
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009I1M
SCANS=2133
ADDUCT=[M+H]+
EXACTMASS=448.29618293
FORMULA=N/A
SPLASH=splash10-0002-0554900000-c4407f936cf1992d9d16
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009I1N
PEPMASS=449.323948
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 14.0134; sirius atomic difference: -1C, 4H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009I1N
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009I1N
SCANS=2134
ADDUCT=[M+H]+
EXACTMASS=448.3166481
FORMULA=N/A
SPLASH=splash10-0uei-0796800000-d10017113f1cc9ec6367
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009I1P
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INCHIAUX=N/A
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BEGIN IONS
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009I1R
PEPMASS=449.325818
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 14.0153; sirius atomic difference: -6C, -1H, 1B, 1F, 3N, 1O; buddy atomic difference: 1C, 2H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009I1R
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009I1R
SCANS=2138
ADDUCT=[M+H]+
EXACTMASS=448.31851845
FORMULA=N/A
SPLASH=splash10-0ugr-0776900000-e58c818a3c06128efc76
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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1975.71533	20.0
1987.86633	20.0
2004.53796	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009I1S
PEPMASS=449.34
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 14.0295; sirius atomic difference: -5C, 2H, 4N, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009I1S
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009I1S
SCANS=2139
ADDUCT=[M+H]+
EXACTMASS=448.3327
FORMULA=N/A
SPLASH=splash10-001s-0349700000-8eb4cb6b771df6132858
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap Velos
IONIZATION=ESI
CHROMATOGRAPHY=LC
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97.11247	50.1
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100.23735	79.7
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114.14809	14.4
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117.16197	14.9
119.17813	5.0
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147.13652	9.9
149.13031	71.5
150.20621	41.1
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168.19336	12.1
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376.29422	40.1
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383.33212	9.9
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386.45972	60.5
387.42154	169.1
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389.28073	563.0
390.29523	88.1
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392.28107	66.1
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395.34506	44.0
396.32599	25.5
398.13306	10.2
401.26703	6.0
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405.29907	214.1
406.90045	91.0
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411.1517	30.5
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414.34134	56.4
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416.60446	3.9
417.2265	16.4
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419.41348	64.0
420.27081	40.0
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430.41977	298.1
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432.26675	425.1
433.13718	41.0
439.38635	7.1
440.40634	80.5
448.46915	437.1
449.37479	984.1
450.29697	44.2
458.10458	3.5
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009I1T
PEPMASS=449.33667
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 14.0262; sirius atomic difference: -5C, 2H, 4N, 1O; buddy atomic difference: 2H, 2N, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009I1T
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009I1T
SCANS=2140
ADDUCT=[M+H]+
EXACTMASS=448.329369921875
FORMULA=N/A
SPLASH=splash10-001s-0239800000-94922a5300a8e7641b8a
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap Velos
IONIZATION=ESI
CHROMATOGRAPHY=LC
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95.15666	4.2
96.25499	17.8
97.22626	7.6
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100.26974	4.8
107.10104	14.4
109.10365	21.6
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115.05969	20.5
121.133	29.7
123.11133	136.4
124.04535	31.2
125.07928	35.9
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137.07417	81.3
139.17526	14.5
139.95641	8.3
141.05655	32.0
142.21228	8.9
147.18184	5.5
149.12961	63.5
151.24739	60.3
152.0571	17.6
153.09055	31.5
155.23773	12.9
156.24716	9.0
157.15047	4.7
157.86783	2.3
159.1796	11.6
161.05312	12.6
162.09781	12.7
163.13753	32.2
163.99106	6.6
165.14053	28.1
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167.08826	5.4
170.32004	21.0
171.10034	26.9
173.02075	15.3
175.13213	11.5
177.22797	11.4
178.27045	31.8
179.1199	46.4
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182.05716	20.5
182.98001	6.9
184.10056	23.2
186.97186	14.9
188.05038	11.4
189.16092	16.1
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192.05505	6.3
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194.12865	17.4
195.27885	22.2
196.15784	3.8
197.13562	18.6
198.07361	8.7
199.14014	1.9
201.13834	4.9
202.11519	7.1
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205.03729	26.6
209.05121	21.8
210.07458	12.2
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213.25006	8.3
214.13107	25.4
217.1521	80.0
218.13156	7.3
219.12604	26.7
220.06113	22.8
221.06354	11.4
223.04556	11.3
225.39438	8.2
226.28018	6.9
227.09241	28.4
229.08511	14.3
231.0311	19.6
233.14389	53.4
234.18234	10.3
235.00592	18.7
236.13531	34.5
237.17599	60.9
239.18005	23.6
241.21432	16.1
243.35373	6.9
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251.10547	39.7
253.19193	103.3
255.24567	15.4
256.25693	9.2
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262.63919	53.5
263.28894	46.4
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266.21194	16.1
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268.13794	4.9
269.62988	11.8
271.1893	20.4
273.28287	75.8
275.24976	84.0
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279.19601	32.4
280.03424	7.7
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282.48883	6.7
283.36093	3.6
285.12344	33.3
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287.53033	16.8
289.22446	60.0
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291.09491	38.8
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293.2406	65.1
294.11032	5.2
295.14178	44.4
297.28397	20.5
298.20355	7.1
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300.17261	13.6
301.11169	8.3
303.09192	34.1
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306.2063	9.3
307.20688	59.4
308.21652	32.3
309.18381	50.1
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311.18863	44.6
313.06024	167.4
314.04172	11.4
315.30295	10.3
316.3205	32.8
317.21854	29.2
319.18265	117.6
320.09549	37.2
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323.18741	56.5
324.10406	12.8
326.04105	18.8
326.89658	13.1
327.95963	13.1
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331.10956	50.6
333.23212	60.7
335.11716	153.3
336.108	90.0
337.23215	90.9
338.01657	3.2
341.02744	8.4
343.228	48.8
345.12091	82.8
346.58603	13.8
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349.36325	149.3
350.38144	16.7
351.24396	19.7
353.31299	13.8
356.3252	23.2
357.18481	10.8
359.29517	68.8
361.28827	262.1
362.31134	21.0
363.42776	30.3
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365.23187	59.0
366.35379	10.6
367.07965	45.7
368.33511	16.8
369.22418	12.0
370.78949	57.6
371.44672	70.4
372.35226	18.7
373.29276	25.0
375.26932	195.3
376.47885	11.8
377.27234	5.2
385.19113	15.6
386.13681	20.9
387.34024	40.3
388.29773	31.3
389.30139	983.2
390.15448	111.7
391.24359	269.4
392.21164	52.8
393.08929	99.5
395.36795	11.4
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398.46588	27.8
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403.36108	105.9
405.06784	61.0
406.20187	32.0
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408.06348	27.6
411.45355	39.7
413.17725	188.6
414.14392	31.9
415.28159	9.3
417.25449	37.5
418.2475	2.7
419.37988	68.7
421.27234	33.3
422.47421	8.6
426.26517	22.5
426.99521	6.4
430.19516	61.2
431.29575	1397.5
432.27975	369.5
433.26233	85.0
434.15649	7.7
435.0423	5.9
435.85547	3.8
440.48236	154.6
441.36316	8.2
448.35468	266.5
449.36212	1151.4
450.32803	204.9
451.10437	12.7
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009I1U
PEPMASS=449.336853
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 14.0264; sirius atomic difference: -5C, 2H, 4N, 1O; buddy atomic difference: 2H, 2N, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009I1U
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009I1U
SCANS=2141
ADDUCT=[M+H]+
EXACTMASS=448.329553027344
FORMULA=N/A
SPLASH=splash10-000t-0137900000-bf1b924bb4b191a0f8e3
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap Velos
IONIZATION=ESI
CHROMATOGRAPHY=LC
85.24844	4.3
96.9681	3.7
98.97057	3.8
99.99593	17.9
101.14191	5.3
102.09152	12.0
102.84396	9.9
107.11494	23.2
109.11018	17.6
111.06717	22.5
118.992	3.4
121.01564	2.2
123.02084	71.7
125.05144	18.8
126.11288	2.9
131.116	9.5
133.06821	8.2
135.0743	5.2
137.00008	60.7
139.12524	27.3
141.65385	13.7
142.84251	3.6
147.04681	5.2
151.07359	26.3
151.91875	13.7
152.99617	17.7
155.02094	19.5
157.29852	6.4
159.90091	5.2
163.0558	15.8
165.24324	24.3
166.17938	3.7
167.05211	7.8
169.10504	36.1
176.06178	4.8
176.99435	48.0
178.26233	9.6
179.04977	7.0
179.90131	22.4
183.05103	7.3
184.25253	9.1
185.21063	2.4
189.21167	16.1
191.11282	26.5
193.09187	55.7
194.98413	23.7
197.10062	112.0
201.03459	5.5
203.10004	21.1
205.19736	57.0
207.22119	38.9
209.09467	48.0
211.11539	54.0
212.51324	10.5
214.18921	5.4
215.06192	34.0
217.27042	11.5
219.20441	24.1
220.88211	36.1
222.10306	3.3
223.10458	33.4
227.29224	22.6
228.18735	32.2
230.19873	10.8
231.2514	12.1
233.33685	11.1
233.97717	24.0
235.19797	58.1
236.07858	8.0
237.28455	13.4
239.11911	71.3
241.08475	36.9
242.01367	14.0
243.18182	27.7
245.44336	6.8
246.93863	15.0
249.32065	47.8
250.27371	14.6
251.22598	6.2
253.13336	23.7
254.83157	15.3
259.11652	50.3
260.1904	19.8
261.24951	55.8
263.14102	40.3
264.18176	13.6
265.14203	89.9
267.54794	3.5
269.13495	16.1
271.23248	4.5
275.13919	16.1
277.07669	66.7
277.81409	13.7
279.15216	37.6
281.21353	81.0
283.17322	17.5
285.00171	34.1
287.3063	30.6
289.13205	16.2
290.16043	4.7
291.18427	58.3
292.03265	13.4
293.3114	109.3
294.19693	10.3
295.13351	15.6
296.94418	10.9
303.29684	10.4
304.15353	3.6
305.23273	52.6
307.28717	33.8
309.33145	44.3
310.26889	18.1
312.32605	9.7
313.17249	142.3
313.9458	37.2
315.06631	56.3
316.3212	15.5
317.09982	44.7
319.22083	41.7
320.30887	23.9
321.30682	55.1
323.33804	21.2
326.1969	51.7
327.259	15.5
328.26138	9.6
329.28366	35.1
330.30374	10.1
331.27475	67.7
332.27908	11.3
333.14081	99.7
335.18817	133.5
336.15463	36.0
337.19315	82.4
338.29123	33.7
339.27164	19.1
341.31348	27.6
343.29138	40.9
345.38217	41.1
346.36981	28.6
347.29074	127.1
348.21106	16.2
349.25409	170.7
350.51044	49.8
351.39481	39.7
353.14459	10.6
354.4136	5.2
355.26074	31.4
357.41238	7.3
359.21017	9.5
360.12607	23.6
361.2243	292.6
362.39609	18.8
363.54474	43.1
364.2377	37.9
365.1644	45.5
366.26834	9.3
367.16	104.4
368.43103	3.6
369.27451	22.5
370.9523	78.4
372.26636	19.7
373.44052	59.2
375.32565	128.9
376.17456	4.6
377.33514	42.4
378.28751	10.2
379.1637	30.3
381.33911	9.2
385.28848	24.2
386.4826	21.5
387.29987	86.9
389.20627	722.5
390.10471	90.6
391.24838	213.0
392.21542	38.6
393.20093	52.8
394.35867	25.6
397.21286	14.6
401.25058	29.2
402.35214	11.1
403.33118	181.6
405.24734	156.8
406.24057	31.6
407.18274	88.8
408.13147	44.5
411.04382	41.6
412.41049	17.0
413.32227	155.3
414.21832	4.8
415.24426	8.3
417.34021	42.0
418.22302	8.6
419.36697	16.9
421.41721	57.5
422.38736	23.7
427.73593	22.5
431.23068	1608.4
432.25333	293.3
433.25076	49.7
438.42081	8.6
439.26584	33.4
440.4913	64.1
441.1156	37.8
448.69077	389.9
449.33371	1396.8
450.27814	135.1
453.61185	5.8
586.71844	4.1
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009I1V
PEPMASS=449.337097
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 14.0266; sirius atomic difference: -5C, 2H, 4N, 1O; buddy atomic difference: 2H, 2N, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009I1V
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009I1V
SCANS=2142
ADDUCT=[M+H]+
EXACTMASS=448.329797167969
FORMULA=N/A
SPLASH=splash10-001s-0029500000-42d75b184be37981373e
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap Velos
IONIZATION=ESI
CHROMATOGRAPHY=LC
123.13733	26.9
128.87888	9.1
135.11426	11.8
140.03806	5.1
149.08658	5.3
157.12032	7.0
163.38391	3.5
165.28073	3.7
177.05182	3.9
178.08755	4.8
179.112	44.5
185.36813	25.1
193.10475	14.7
201.14035	8.2
205.1777	4.0
207.20389	2.4
209.02408	32.2
213.09061	4.2
220.2814	10.3
223.12454	6.1
227.1293	15.8
229.1163	7.8
230.21344	19.4
231.01099	18.4
236.70157	6.7
239.10968	15.7
240.98242	12.3
241.686	17.6
245.42862	12.9
246.2258	4.3
248.3548	11.0
250.14999	8.5
252.27316	4.7
254.14001	7.4
255.24509	3.9
257.4144	7.9
261.14944	7.0
263.8082	23.9
271.22736	8.2
273.20862	2.9
274.1741	8.0
277.23816	22.3
278.88074	17.3
280.08521	14.4
281.00595	17.8
282.70209	15.5
285.10263	110.9
290.15863	29.9
291.2308	21.1
297.93536	8.6
299.12149	41.7
300.19162	15.1
305.21591	33.7
306.87473	33.2
308.1962	12.1
309.04483	47.5
310.01501	55.0
313.11691	31.7
318.98846	5.4
321.23868	13.8
322.07397	15.0
326.20914	25.6
327.1192	12.4
329.28473	9.5
330.20309	6.0
331.20416	21.2
332.18854	11.7
332.93359	35.6
334.26688	12.9
335.20316	47.8
336.02682	6.0
337.24982	15.4
339.18597	14.6
343.02899	11.3
345.09662	14.1
346.47464	14.1
347.30042	42.3
348.86057	7.9
351.45709	19.2
353.18774	9.4
355.13681	22.2
360.42776	29.3
361.31085	47.8
362.8295	97.1
364.01978	51.2
364.95859	26.7
367.14413	247.0
368.13071	36.5
369.14938	42.0
370.24796	3.0
371.52719	10.1
372.44241	3.4
373.36258	18.9
374.3074	2.1
375.33768	31.0
377.24597	35.4
378.5592	22.0
379.41562	57.0
381.02344	154.0
382.07214	6.6
383.21906	10.2
386.25668	13.2
387.37515	22.6
387.98468	2.7
389.26096	206.0
390.22104	86.9
391.16229	170.7
392.17453	44.2
393.29886	21.2
403.25436	22.8
405.10016	57.4
406.50555	15.1
407.23837	54.8
407.98911	24.6
409.19766	4.9
410.328	7.4
411.35086	16.3
412.35434	14.6
413.31619	44.2
414.2363	19.7
415.28976	10.8
417.50644	13.7
419.54187	9.5
421.23068	28.0
422.89386	5.3
424.20398	12.1
431.40393	299.6
432.22632	104.9
433.01416	17.5
448.42728	72.9
449.44208	283.2
450.31308	45.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009I1W
PEPMASS=449.337006
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 14.0265; buddy atomic difference: 2H, 2N, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009I1W
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009I1W
SCANS=2143
ADDUCT=[M+H]+
EXACTMASS=448.329705615234
FORMULA=N/A
SPLASH=splash10-00m0-0139500000-7a337fdeb48dc3f90b93
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap Velos
IONIZATION=ESI
CHROMATOGRAPHY=LC
109.50563	9.4
111.03346	7.3
115.11719	9.0
125.08113	3.4
131.97601	4.6
133.91396	5.1
138.09048	17.9
139.07463	7.5
143.01471	2.7
146.96579	16.9
151.07881	23.7
152.99454	15.7
162.26762	6.2
165.04504	15.3
173.24686	15.9
176.11783	5.9
178.96497	23.2
180.93872	5.2
189.18411	5.8
191.13635	15.4
196.15224	5.8
197.06131	15.2
203.04337	3.3
205.12823	4.3
207.20731	7.1
209.18353	18.7
211.25577	12.3
213.11414	6.2
215.08356	5.3
216.1777	4.0
219.09604	9.7
221.08859	17.5
225.34698	4.0
226.09488	12.8
229.06995	6.7
235.3493	7.8
237.3544	4.0
238.48065	7.4
239.14008	22.6
248.18103	4.4
250.38962	4.8
254.06674	6.8
255.01926	14.2
258.23428	8.1
261.08395	24.7
266.22491	17.3
267.47955	7.5
268.30167	8.1
269.11896	10.5
270.96652	6.2
274.97433	3.0
277.27805	11.2
278.95297	13.5
279.86743	7.4
281.20398	24.0
282.20721	15.9
282.98117	2.5
284.12531	7.4
285.02917	196.2
285.85379	7.6
289.22485	4.2
291.2619	29.5
292.71484	13.5
293.33865	4.0
295.12582	13.4
297.26819	3.3
299.02789	54.4
301.27689	5.6
304.1246	7.6
305.17386	14.8
306.17404	13.9
306.92136	13.9
308.10968	9.3
308.93399	25.1
309.86813	23.4
311.21335	34.2
313.16794	33.7
315.29648	4.2
319.2262	8.9
320.54776	28.5
321.18832	2.7
323.17712	19.6
327.10635	28.0
329.28162	33.8
331.22522	10.2
332.13443	2.4
333.22757	27.8
334.26996	6.9
337.15784	26.3
343.04285	24.8
346.47528	46.9
347.29089	40.8
348.37778	7.0
350.5993	9.4
351.85736	6.0
355.9158	3.5
356.94629	13.5
360.61734	7.3
361.30212	40.2
362.33936	19.0
363.00259	55.4
363.94824	34.5
364.98386	62.8
365.88028	11.1
366.95752	278.4
368.14136	65.0
371.67566	3.7
375.3063	36.0
377.20966	26.1
380.98477	140.3
381.93192	12.3
383.28741	16.8
385.20602	14.5
386.28137	4.1
389.29272	210.0
390.11093	51.7
391.19168	159.5
392.25851	29.7
393.12717	21.8
395.18167	3.6
402.36057	18.1
403.22058	13.2
405.23456	34.0
406.32904	21.5
407.41187	27.1
408.26221	3.7
408.88635	11.4
411.03351	5.4
413.14343	100.1
414.02594	37.1
417.29971	13.2
419.2746	8.4
421.4223	11.8
422.28012	8.5
423.00189	15.4
424.13605	5.4
430.35678	5.0
431.33197	290.7
432.25479	78.4
433.19986	11.5
448.43243	44.8
449.46881	254.3
450.37949	54.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009I1X
PEPMASS=449.34
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 14.0295; sirius atomic difference: -5C, 2H, 4N, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009I1X
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009I1X
SCANS=2144
ADDUCT=[M+H]+
EXACTMASS=448.3327
FORMULA=N/A
SPLASH=splash10-001j-0337900000-87dba58c1b7ff115b82b
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap Velos
IONIZATION=ESI
CHROMATOGRAPHY=LC
84.15805	14.5
85.14108	122.8
86.14421	78.2
87.10184	10.2
95.14223	24.2
97.13657	44.7
98.02316	7.5
99.16821	112.3
100.17403	56.6
101.21185	6.5
104.09099	3.8
106.11072	12.5
107.18578	9.7
109.05479	30.8
110.21548	16.8
111.22995	35.3
112.08904	9.6
113.14896	31.9
115.02763	34.3
116.16382	11.8
117.07308	4.6
121.17059	16.9
122.02973	11.9
123.1898	65.4
124.18286	29.7
125.0461	4.2
126.13242	20.7
129.17374	4.7
133.1254	218.6
134.17702	33.1
135.12508	6.7
136.08224	8.6
137.17018	15.4
138.11694	3.3
139.0659	18.2
141.14961	261.6
142.18033	284.2
143.22067	106.3
145.15195	42.6
147.09744	27.9
148.41841	18.6
149.11569	20.1
150.04303	60.6
151.12885	65.1
153.24088	37.1
155.06036	23.1
157.20941	21.6
158.21468	7.6
161.15405	23.1
163.17343	7.9
164.13922	3.5
165.01427	65.0
166.12518	25.2
167.05664	8.1
168.11929	14.4
169.09512	86.5
170.13351	34.0
171.27963	12.8
173.21893	29.3
175.03069	4.4
177.13797	126.3
178.00279	8.8
179.15915	62.7
181.1275	29.5
183.82886	7.3
185.11728	20.4
187.10452	18.2
188.07825	5.5
189.26788	28.4
190.28018	4.6
191.23862	63.8
192.12112	6.4
193.25998	26.4
195.11972	71.0
196.18845	10.1
197.27597	13.7
198.19525	14.8
199.20923	13.3
204.18823	19.8
205.14517	35.0
207.17639	36.2
209.09024	72.1
210.26743	3.1
211.25293	3.7
213.07626	25.3
216.2059	15.6
218.1496	10.1
219.13577	74.0
221.11563	47.7
221.84277	3.1
223.15707	78.2
224.94083	69.9
227.19672	7.4
228.25674	10.9
229.09653	21.6
230.04013	15.6
231.18832	13.8
233.1622	84.0
233.78125	5.6
234.41904	12.9
235.09314	90.0
236.03146	4.1
237.34689	6.7
238.38052	10.2
239.23633	184.1
241.03464	14.6
241.95657	19.5
243.22943	6.2
244.1608	20.7
245.1329	11.1
246.23862	2.7
247.34531	49.7
249.18304	64.0
251.21155	7.8
253.09457	28.2
255.19189	58.9
257.16452	17.8
258.30066	3.5
259.16287	5.4
260.20251	3.2
261.12881	7.7
263.2655	96.6
264.1174	35.7
265.06024	31.8
266.12354	12.5
267.29892	51.2
269.12598	9.1
271.41055	3.0
272.28882	6.5
273.70462	34.8
275.07562	34.5
275.86276	10.3
277.2197	69.5
279.08984	68.2
279.69244	10.1
281.30667	95.9
283.366	18.8
284.20236	5.8
285.17349	26.5
287.12268	27.0
289.25687	259.7
290.17746	254.6
291.11798	323.8
292.03159	3.9
293.11176	32.7
294.28021	42.1
295.14142	80.1
296.01562	9.8
299.16351	87.4
300.47803	38.3
301.45831	39.9
303.28391	24.6
304.2522	19.5
305.1759	64.3
305.98364	13.9
307.22784	54.1
308.22784	79.6
309.18021	219.0
311.37265	46.4
312.96671	15.2
313.59088	3.8
315.2345	28.9
316.20267	17.5
317.2728	65.5
318.17493	53.5
319.23944	166.5
320.35291	22.5
321.32578	105.2
323.16534	29.4
324.4957	7.1
329.28629	59.1
330.21167	15.1
331.23306	6.8
333.17908	50.9
333.88712	10.1
335.12003	637.5
335.72479	14.4
336.3989	62.6
337.38956	102.2
339.17694	20.4
340.42426	9.1
341.55035	10.1
343.46558	120.0
345.19388	44.2
346.35541	44.1
347.30035	97.4
349.18393	139.2
350.35913	37.5
351.23499	66.6
352.34735	16.3
353.358	28.2
354.21741	12.9
355.02957	6.5
357.34833	30.8
359.1713	62.2
361.23941	125.7
362.40945	12.0
363.27621	28.9
364.1066	16.6
365.18991	10.9
366.52417	42.6
367.26108	36.7
369.27859	166.8
370.19794	7.1
371.2023	86.7
372.21289	29.2
373.05914	56.9
374.09256	35.8
375.32132	79.2
376.0665	4.9
377.1405	56.6
378.47549	10.3
379.18878	9.2
382.32935	10.5
385.18195	25.6
386.32623	39.8
387.41864	160.9
388.31836	103.3
389.25653	655.4
390.17966	99.3
391.19586	507.3
392.31931	35.6
393.16714	75.1
394.1759	27.4
395.41553	68.1
396.44067	41.3
398.52286	15.7
401.46341	4.8
403.27969	243.2
404.33252	141.6
405.31534	286.3
406.37039	52.0
407.26425	84.1
408.30087	43.0
410.45355	9.5
411.62015	10.8
413.25784	341.3
414.28592	153.4
415.38455	34.3
417.20645	27.6
419.33109	64.4
421.21109	63.1
422.41724	30.6
427.19138	5.6
429.27863	3.2
430.70547	310.0
431.32199	2043.1
432.24527	391.6
433.1217	85.2
435.36877	12.2
437.52826	21.0
439.34073	2.9
440.42322	174.7
441.36371	20.4
448.39679	841.1
449.37326	1346.8
450.36093	149.0
458.0752	14.1
462.98199	10.6
626.60925	10.8
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009I1Y
PEPMASS=449.337585
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 14.0271; sirius atomic difference: -5C, 2H, 4N, 1O; buddy atomic difference: 2H, 2N, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009I1Y
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009I1Y
SCANS=2145
ADDUCT=[M+H]+
EXACTMASS=448.330285449219
FORMULA=N/A
SPLASH=splash10-001i-0447900000-08951d64f52183258bf0
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap Velos
IONIZATION=ESI
CHROMATOGRAPHY=LC
85.22015	8.8
86.14986	5.7
94.91208	43.4
97.03845	47.5
98.02506	21.8
99.16171	25.9
100.23764	12.1
102.26055	19.2
103.25066	8.6
105.14567	10.4
107.13488	16.3
108.15681	4.0
109.07399	58.3
110.17938	30.8
111.14291	67.8
112.15129	45.0
113.16602	42.9
114.18323	35.5
115.08875	31.6
116.12064	24.2
117.08545	11.3
119.03553	6.2
121.14323	15.2
122.00301	6.8
123.07641	94.8
124.47238	9.0
125.14549	52.9
126.16772	15.7
127.17751	34.9
128.17569	6.6
129.3436	3.3
130.92244	18.0
132.07901	10.4
133.08725	102.6
136.29971	13.8
137.12851	25.7
138.19116	41.0
139.17068	23.6
140.44533	35.2
141.17194	49.6
142.1156	60.9
143.10715	39.3
146.75735	30.6
149.10614	41.5
150.25113	17.8
151.09995	26.5
152.2686	46.1
153.05228	38.1
154.26862	3.9
157.0546	41.8
158.15582	21.1
159.09753	10.0
160.15338	7.1
161.24709	29.5
163.13445	86.6
164.03802	32.0
165.14853	54.2
166.1871	22.3
167.12204	14.8
169.11993	87.9
170.09572	71.7
171.03732	5.5
172.23935	18.3
173.19101	46.8
175.18141	22.8
176.07918	20.6
177.25359	18.1
178.16724	20.0
179.21616	130.1
180.21977	17.1
181.1443	111.4
183.18539	25.8
184.22212	10.9
185.28722	17.5
187.24332	15.7
188.12674	7.4
189.26263	15.6
191.1403	77.4
193.18703	25.0
195.09369	11.0
197.15022	29.3
199.01143	10.1
200.08643	14.4
201.24222	32.6
202.25255	14.0
203.36761	2.7
204.27133	17.3
205.1384	120.7
206.15811	11.6
207.10718	20.8
209.34763	23.8
210.21552	6.2
211.29404	36.2
215.33438	5.8
216.25812	7.9
217.17587	12.0
219.17535	21.1
221.22852	29.2
222.30328	5.0
223.16922	27.0
223.92551	35.4
225.31531	32.7
227.26559	11.7
229.67703	11.9
230.31708	16.3
231.15118	12.2
232.18314	22.2
233.13397	69.9
234.42648	23.2
235.19547	58.3
237.15952	40.9
239.10565	228.6
240.86697	11.6
242.36288	46.8
243.18185	67.7
244.38077	20.6
245.13297	25.9
246.71146	11.0
247.31647	74.5
249.05002	115.2
250.20187	24.4
251.37466	98.6
253.18738	84.8
255.31174	24.1
256.2999	9.1
257.37988	36.9
259.25385	6.7
261.13681	44.5
263.21378	85.8
264.09204	4.8
265.24234	118.4
267.18515	15.9
268.08258	5.0
270.15692	4.4
271.94211	11.7
273.27911	16.1
275.26212	27.8
276.34756	24.6
277.25253	97.9
277.98572	13.7
279.20288	84.5
281.17932	16.8
282.2774	13.9
283.46689	8.7
285.22086	12.4
287.37073	36.3
289.1105	30.6
290.16299	26.9
291.23254	142.9
292.24564	18.0
293.22455	57.4
294.04086	9.3
295.16806	69.5
297.4415	31.0
299.29846	25.6
300.2478	4.8
301.22391	29.8
302.22519	9.2
303.18234	51.3
305.24518	33.9
306.22012	22.4
307.31497	58.3
308.25461	7.5
309.3273	75.0
311.27277	31.8
312.06345	7.3
313.21027	19.2
314.76947	28.6
317.23087	74.1
318.49887	29.4
319.35294	152.5
320.40869	35.0
321.20462	52.9
322.40222	4.0
323.19238	19.6
324.29514	12.0
325.47781	9.4
326.46381	29.2
327.16397	18.4
328.27133	7.8
329.28735	57.7
330.37286	25.9
331.42984	6.7
332.19943	12.6
333.23605	59.6
334.6922	64.7
335.30276	300.1
336.4357	17.2
337.29654	50.7
343.40833	84.1
345.25653	56.2
346.20004	2.9
347.29782	180.7
349.24329	108.0
350.24432	34.0
351.38318	36.6
353.41678	16.1
355.18674	9.4
357.27661	22.1
358.22363	60.5
359.37128	5.9
361.18222	294.0
362.11374	23.3
363.08429	16.9
364.21704	19.8
365.51102	25.3
367.38525	85.0
368.24927	19.9
369.36536	24.9
370.07651	17.2
371.64059	48.8
372.29465	69.4
373.44675	64.2
374.3949	16.3
375.36139	111.0
377.2912	54.9
379.35925	21.3
381.70352	28.5
385.57297	79.4
387.34253	135.9
389.22617	761.5
390.258	24.0
391.38031	281.7
393.07483	79.3
394.68304	20.2
396.43362	11.9
398.38931	27.3
403.23016	438.4
404.20337	90.0
405.34006	159.3
406.61484	25.5
407.44272	128.6
411.21204	16.4
413.2233	306.6
414.10922	185.2
415.33923	5.7
417.2601	31.8
419.25372	32.9
420.29663	6.4
421.3353	27.2
422.49344	86.5
430.62106	285.9
431.32428	1891.3
432.22916	528.2
433.26416	14.6
434.61267	36.3
437.7767	16.8
439.76828	17.4
440.43073	93.4
448.40762	309.3
449.32809	505.8
450.41388	93.7
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009I1Z
PEPMASS=449.337891
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 14.0274; sirius atomic difference: 2H, 2N, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009I1Z
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009I1Z
SCANS=2146
ADDUCT=[M+H]+
EXACTMASS=448.330590625
FORMULA=N/A
SPLASH=splash10-0002-0224900000-6594a85e2901648b9b46
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap Velos
IONIZATION=ESI
CHROMATOGRAPHY=LC
85.07527	33.0
86.1572	39.4
97.16922	17.0
98.16266	4.7
99.2581	34.3
100.24554	33.9
106.03517	6.6
107.20012	12.1
109.04715	12.9
111.22951	11.0
112.19837	11.3
113.07883	31.7
115.3018	5.5
116.17081	7.3
121.09928	23.7
123.09428	26.8
125.17102	8.8
126.36606	4.6
127.31262	16.4
130.0372	8.7
131.1154	8.9
133.2195	15.6
135.11276	15.7
137.28183	21.9
139.23318	32.1
141.18655	158.7
142.20438	103.1
143.26486	52.9
145.04919	4.9
147.33954	5.7
149.061	11.0
150.21399	4.1
151.13788	47.6
152.05707	10.0
155.12715	27.5
157.20872	17.0
158.183	8.9
161.16835	9.9
163.19308	4.6
164.29094	10.9
165.06705	5.5
167.20609	32.6
169.11127	98.9
170.21161	3.7
171.21362	16.0
173.21925	28.4
174.20653	2.4
175.36465	22.2
177.22977	29.6
179.16061	16.8
181.15213	38.5
182.11604	6.0
183.21283	20.2
185.11783	10.3
191.06302	15.6
193.10394	10.8
195.27673	10.0
197.19705	18.5
199.05911	36.4
201.44073	8.9
203.27863	11.8
204.19736	10.1
205.13098	14.6
207.25449	30.5
209.1076	69.9
210.15823	3.7
212.14664	8.1
217.19208	7.4
218.11264	13.5
219.19403	10.9
221.09595	36.2
221.81976	10.7
223.04114	28.5
224.97366	10.0
226.94229	8.5
229.17557	22.1
231.08542	10.4
233.26675	4.2
235.17908	43.6
237.08636	12.3
238.32089	21.8
239.4014	15.9
240.39639	12.0
241.39798	5.8
245.32263	30.1
247.17249	44.1
249.2081	57.5
251.05975	4.6
253.43668	5.1
254.31827	9.9
255.21811	12.7
256.35883	34.5
257.09982	39.7
259.20044	70.1
263.14511	11.7
265.02521	12.1
267.03622	8.5
268.44333	11.4
269.21518	14.3
271.12744	12.4
273.29391	5.6
274.0975	13.6
275.12421	25.1
276.27124	14.1
277.41492	14.4
278.35638	11.0
279.23389	37.4
281.18561	26.4
284.03497	7.0
287.13388	22.9
288.19458	20.8
289.12708	73.7
290.22076	158.8
291.25858	96.4
292.08972	22.1
293.28592	15.1
295.18622	55.9
297.6283	15.0
298.69666	25.4
300.10754	22.0
301.19037	17.7
303.42191	16.1
304.0719	4.0
305.4408	47.9
307.16315	53.6
308.53326	22.6
309.26642	78.7
310.27704	19.5
311.23654	20.8
313.3717	5.5
315.41827	51.7
317.28275	31.9
318.49005	25.2
319.229	95.8
321.19986	37.9
322.24472	2.1
323.3707	7.8
325.44363	15.3
327.03775	8.2
329.27948	51.8
331.07877	31.1
333.07727	23.9
335.25836	52.5
337.07193	27.1
338.34186	8.0
339.53302	11.5
342.33337	5.6
343.19873	25.5
344.03177	13.8
345.25204	43.8
346.39874	8.3
347.29721	57.6
348.37238	16.5
349.20233	19.5
350.44803	22.1
351.30811	22.3
351.91	13.6
353.16623	9.7
354.75122	6.4
355.37711	22.4
358.87534	9.1
361.29538	142.6
362.79456	27.8
363.89694	98.9
364.99252	75.6
366.95303	68.6
369.04504	48.2
370.42398	6.2
371.28683	5.2
372.22968	18.4
373.14297	66.4
375.37454	31.6
377.37659	19.3
378.01352	6.2
383.18668	30.8
385.34357	24.5
386.25598	20.2
387.19089	85.9
387.87509	9.1
389.19992	323.2
390.07092	159.4
391.19916	231.7
391.86752	76.9
393.08224	80.5
393.86664	7.4
395.98611	9.7
397.2449	10.3
398.36172	17.7
399.30252	15.1
401.17114	34.6
403.32205	46.9
404.14932	23.6
405.13217	135.1
406.27979	65.4
407.23148	57.4
408.25555	34.1
409.13351	13.0
412.05292	4.0
413.33771	247.8
414.28671	51.8
415.79962	5.4
416.85416	210.7
417.70877	99.3
418.90594	16.0
419.79315	7.5
421.4249	57.0
422.30524	18.9
426.2291	30.5
428.54602	4.4
430.81039	131.9
431.46106	900.2
432.31979	186.2
433.18753	48.7
433.94385	5.3
440.34338	48.5
440.96762	35.3
441.63168	39.8
444.29709	15.1
448.71606	963.0
449.33844	1453.3
450.24213	441.9
451.35425	3.6
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009I20
PEPMASS=449.33847
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 14.028; sirius atomic difference: -5C, 2H, 4N, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009I20
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009I20
SCANS=2147
ADDUCT=[M+H]+
EXACTMASS=448.331170458984
FORMULA=N/A
SPLASH=splash10-000t-0224900000-8418e9d26eeb2b2ba41a
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap Velos
IONIZATION=ESI
CHROMATOGRAPHY=LC
83.05047	3.0
85.20728	4.5
95.14687	17.5
97.09953	92.1
98.09988	17.0
99.11398	76.2
101.00407	10.1
106.16177	11.1
109.05582	54.7
110.16965	57.9
111.1801	34.9
113.06594	45.5
114.05106	23.2
115.10586	49.0
116.07953	17.5
117.87743	4.4
119.15179	2.1
121.20442	15.7
122.03582	3.8
123.08688	104.5
123.9946	9.9
125.13731	19.6
126.03069	23.1
127.06599	36.7
127.99461	4.3
129.09088	15.0
131.1993	13.3
132.11516	5.9
133.00348	52.0
135.14177	28.4
136.10384	14.7
137.05212	73.8
137.96817	18.7
139.10207	86.9
141.36197	35.4
142.18607	18.6
143.18021	26.9
147.08868	13.0
148.21497	6.8
149.08197	30.7
150.11661	14.4
151.15173	98.0
152.14828	13.8
153.21194	30.6
153.99496	24.1
154.9894	10.6
156.49983	26.2
157.18459	19.7
158.10611	50.5
158.93723	4.0
160.01062	17.0
161.22084	10.8
163.09142	75.8
164.30913	16.8
165.15947	41.5
166.10886	27.7
167.0661	57.7
168.02893	15.5
169.07385	122.8
170.20819	41.2
171.24641	25.5
172.08675	8.7
173.09378	15.3
174.35132	2.7
175.1232	19.7
177.21136	59.3
179.17145	48.5
180.33176	4.5
181.15724	91.3
182.06021	3.7
183.02328	60.9
185.12764	43.4
186.23471	31.9
187.08038	90.8
188.13025	9.2
189.11777	4.5
190.41495	6.7
191.12405	36.7
193.11945	49.1
195.24046	79.6
196.12041	12.9
197.24326	34.2
198.98293	11.9
200.14709	14.1
201.14334	47.4
202.22475	13.4
203.15695	14.3
204.21313	23.8
205.11996	115.4
207.10693	62.3
208.18771	5.0
209.11853	57.2
211.11377	12.6
213.16476	17.6
214.09695	9.2
215.10309	14.9
217.05118	51.4
219.26624	53.8
220.2435	11.5
221.21237	52.3
223.18591	35.1
223.91818	29.9
225.13437	39.0
225.95724	9.2
227.15317	46.6
228.25439	14.7
229.32584	58.9
230.35913	16.0
231.14484	21.5
232.35217	21.8
233.13266	39.4
234.50714	29.3
235.20438	68.9
237.07642	168.4
239.224	107.3
241.21149	11.6
243.11484	18.5
244.08453	12.0
245.22754	20.2
247.13641	66.0
249.1282	59.7
250.34644	6.7
251.27951	44.0
253.21649	39.1
255.2113	33.9
256.15155	10.1
257.27197	20.4
258.18799	38.8
259.51614	20.8
260.22192	6.1
261.21249	67.3
262.15298	37.8
263.22287	84.4
265.11185	119.1
266.36414	7.4
267.39679	34.2
269.03979	32.3
270.16663	28.7
271.16412	61.3
273.26184	6.6
274.41385	14.1
275.17215	54.0
276.13593	18.7
277.20306	170.4
279.21408	155.6
281.16095	33.6
283.19427	19.5
284.29678	4.6
285.32968	10.7
286.29068	4.9
287.25519	11.5
288.12839	7.9
289.18951	16.7
290.20657	24.4
291.09579	86.4
292.23972	45.4
293.16669	84.2
295.04398	122.1
295.66614	12.3
297.12369	17.0
298.18323	15.7
299.26981	58.1
301.19049	15.1
302.01279	15.8
303.05511	71.8
305.15723	76.5
306.24722	23.9
307.17453	81.4
308.24136	57.8
309.18631	25.6
311.19803	37.6
312.18118	9.7
313.31369	67.2
314.23715	20.7
315.35687	10.1
316.14325	30.6
317.19568	82.4
318.22693	66.4
319.19089	220.7
321.23953	84.2
322.17352	50.9
323.20398	94.5
324.29858	19.4
325.20673	16.1
327.44882	6.8
328.65741	30.8
329.28714	114.2
330.56927	37.9
331.25793	68.7
332.2713	3.4
333.27383	152.7
335.12256	585.5
336.31805	68.0
337.24023	69.7
338.82462	25.3
339.4574	16.4
340.07028	10.4
342.26163	14.4
343.23166	90.3
345.2446	58.0
347.29691	122.5
348.38522	12.5
349.21448	212.1
350.1528	55.4
351.1066	18.2
352.29398	8.8
353.22794	70.4
354.323	16.8
355.30078	4.4
356.96655	7.1
358.50037	12.0
359.21948	64.4
360.08966	6.7
361.16467	422.7
362.29309	20.3
363.21713	20.3
364.15857	10.9
365.2691	8.0
367.15799	59.7
368.69424	8.2
369.45346	13.0
371.30243	89.3
372.12277	59.7
373.29056	39.5
374.11377	7.4
375.2933	61.9
377.30594	85.1
379.31729	30.3
380.50449	6.0
381.34152	13.5
382.32104	43.2
383.38321	17.0
385.22739	99.9
386.2977	55.3
387.34793	120.2
388.29739	12.4
389.19461	710.8
390.21082	33.8
391.16489	279.4
392.16376	30.7
393.27573	16.7
394.05624	32.6
395.32925	19.9
396.30423	19.9
398.33331	30.5
399.53134	2.9
400.19604	4.3
401.32346	28.6
403.29071	291.9
404.26443	290.5
405.22675	167.7
406.1188	35.1
407.39835	67.3
408.23358	4.6
410.24619	15.5
411.80777	3.3
413.21884	348.8
414.19501	247.0
416.1188	6.5
417.36102	65.0
418.54987	8.6
419.38971	7.5
421.37207	67.8
422.28345	4.2
423.22568	4.4
426.52133	20.1
431.237	2706.4
432.17859	890.6
432.94656	27.8
433.57834	5.3
434.22449	3.8
439.8407	4.4
440.82281	12.2
441.63184	9.0
446.15408	21.6
448.36264	977.9
449.28024	3388.0
450.24765	486.6
451.11978	10.3
452.59955	12.8
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009I21
PEPMASS=449.338623
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 14.0281; sirius atomic difference: -5C, 2H, 4N, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009I21
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009I21
SCANS=2148
ADDUCT=[M+H]+
EXACTMASS=448.331323046875
FORMULA=N/A
SPLASH=splash10-001s-0248900000-6ed7707b10174f4dc11f
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap Velos
IONIZATION=ESI
CHROMATOGRAPHY=LC
84.0799	3.7
85.16489	73.1
86.20336	87.0
87.23077	3.6
88.89906	5.6
95.03768	8.8
97.12846	15.9
97.78373	7.4
99.0861	84.0
100.21106	42.4
101.07298	12.7
102.06974	3.2
103.15654	17.6
107.06306	7.3
108.02213	2.7
109.19182	26.4
110.15071	16.9
111.05681	24.4
113.17856	23.7
115.18044	18.1
119.07119	11.7
121.10413	9.8
122.08858	16.0
123.13429	36.4
124.16739	11.9
125.23627	4.6
126.13466	14.5
127.07069	17.2
128.05647	15.0
129.08124	16.9
132.15903	17.6
133.13306	109.0
135.09923	10.6
137.11841	38.3
139.13724	8.1
141.11865	293.2
142.17252	253.5
143.19092	61.9
145.06529	11.0
147.01811	23.2
149.0723	49.7
150.07196	50.5
151.09375	75.8
152.13635	3.5
153.11942	16.0
155.08978	15.9
157.02313	12.9
159.0437	6.5
160.08392	10.2
161.24268	3.4
163.28807	13.2
164.19006	46.8
165.15909	28.1
166.1627	21.1
167.10309	44.4
168.55486	21.9
169.19405	23.6
170.09607	24.1
173.16672	3.0
175.11537	22.6
176.15584	12.7
177.26178	106.5
178.31281	10.1
179.17921	28.1
181.23038	17.2
182.08778	24.0
183.14648	2.9
184.12502	16.1
185.0878	32.2
186.10944	5.3
187.19131	4.4
189.18712	4.5
190.94922	12.2
192.13263	4.6
193.24536	69.4
193.92105	3.7
195.12103	20.3
195.84276	21.2
196.88324	31.4
199.10895	5.1
201.34128	19.7
203.15167	36.0
205.06628	60.3
206.15118	24.6
207.07547	45.5
208.20474	8.9
209.11838	27.5
210.103	2.4
211.2226	38.7
213.23288	10.4
217.23941	9.7
219.21277	29.4
221.12964	69.8
223.22067	30.2
224.16544	12.5
225.20175	45.1
227.11859	39.2
229.08987	6.3
231.1026	30.0
231.82825	16.7
233.23087	16.8
235.13449	49.4
236.17493	25.4
237.19397	25.7
238.20712	6.2
239.20383	316.3
240.18497	6.9
241.36771	3.1
243.26883	9.2
244.63431	24.8
246.36148	25.3
247.16318	36.6
248.15289	12.7
248.95294	30.9
249.70154	20.6
251.13416	37.6
251.94562	2.9
253.18698	8.2
255.2301	90.3
256.93362	14.7
257.76709	14.9
258.88141	11.3
259.6673	6.3
260.31262	3.3
261.05807	60.2
262.2695	15.1
263.25949	80.3
264.16672	52.0
265.12259	86.2
267.08145	20.4
268.95749	52.2
271.04715	18.9
273.00165	21.2
274.08038	34.3
275.2359	15.9
277.22305	81.3
278.31451	21.7
279.16867	102.6
279.9671	12.1
281.13113	79.2
283.20975	9.0
285.31406	16.4
285.93655	7.1
287.11444	45.3
288.07028	18.5
289.22226	215.7
290.17389	325.6
291.17999	378.6
292.32156	15.4
293.22662	44.2
295.27246	92.2
297.28979	23.6
298.20279	7.9
299.34613	66.5
300.29202	20.4
301.2355	25.2
303.26669	59.9
304.47742	33.1
305.15173	79.8
306.52582	8.9
307.37256	63.0
308.29303	134.2
309.26587	242.8
310.94943	11.2
313.29056	65.6
315.34369	11.5
317.28973	30.1
318.27753	32.7
319.17682	148.3
321.07318	72.5
322.38327	8.5
323.28314	38.8
325.41608	7.0
326.02493	5.2
328.45322	21.2
329.27756	41.2
329.92242	10.9
331.23239	62.9
332.4288	37.7
333.27191	111.9
335.16626	707.1
336.24466	69.3
337.1828	64.6
338.48569	3.5
339.15112	6.6
341.16263	21.4
342.22897	12.4
343.36765	112.3
344.22894	5.0
345.21103	54.8
346.38452	87.0
347.29156	77.2
348.04089	1.8
349.36337	97.2
350.19333	15.9
351.20175	45.7
353.19257	40.0
354.31577	17.8
355.36392	13.9
356.04242	7.4
357.17841	10.4
358.2818	14.7
359.07983	38.9
360.20193	71.8
361.20609	280.2
362.1373	9.5
363.26535	114.2
364.14337	165.9
364.97797	79.6
367.26929	108.7
369.25641	313.6
370.32437	5.0
371.22528	58.8
372.1709	23.1
373.25418	71.1
374.26141	46.5
375.1889	117.7
376.01624	19.9
377.17981	66.7
379.24683	15.5
381.2374	41.5
382.71255	18.4
383.37244	11.2
385.35168	9.1
386.17551	90.2
387.30545	136.2
389.11029	816.3
390.08902	82.9
391.21442	378.7
392.08664	45.6
393.02658	123.7
393.65839	20.8
395.36972	88.8
396.34366	30.3
398.17935	14.8
399.47287	13.2
401.3605	7.5
403.17215	187.2
404.25726	99.2
405.24301	283.5
406.13565	61.1
407.26196	181.3
408.28079	33.8
411.42151	21.5
413.2464	347.1
414.1767	132.2
415.50409	18.1
417.26352	16.0
418.41452	15.5
419.25314	14.5
421.30798	46.4
422.68546	43.9
426.14893	14.1
427.37827	19.0
430.7619	615.1
431.37619	1712.9
432.15036	492.6
433.23541	52.4
434.05161	4.6
436.43091	16.2
438.38977	65.5
440.45776	57.7
448.39197	801.0
449.33035	1515.8
450.37088	193.0
466.04361	3.9
480.00699	24.5
506.03781	6.1
629.6106	7.7
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009I22
PEPMASS=449.338654
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 14.0282) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009I22
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009I22
SCANS=2149
ADDUCT=[M+H]+
EXACTMASS=448.331353564453
FORMULA=N/A
SPLASH=splash10-000t-0124900000-3c3c7bbcc40c2d1ff4bc
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap Velos
IONIZATION=ESI
CHROMATOGRAPHY=LC
83.02568	3.8
85.19917	65.7
86.16939	11.5
87.10941	4.0
93.19135	8.1
99.17217	58.4
100.13127	10.4
100.96987	4.2
102.30791	5.2
109.10353	7.2
114.03046	4.0
121.0731	8.4
122.15001	12.8
123.1893	16.9
125.18428	3.9
127.14266	7.7
130.1097	3.8
131.07587	2.2
133.04495	32.8
135.29247	13.8
137.17946	50.2
139.03065	68.8
140.20613	15.9
141.2016	161.8
142.26526	51.3
143.20428	35.3
146.11966	3.6
147.15695	15.3
149.01901	16.4
150.1972	17.5
151.1922	9.6
153.07056	41.6
154.22079	4.5
155.15787	38.4
157.17398	7.7
159.24493	9.9
161.06293	17.2
163.38577	8.2
164.95093	17.8
167.13879	8.6
168.15454	18.5
169.19788	28.5
173.14149	4.0
175.23955	4.0
177.02692	32.5
179.16272	12.4
181.10022	15.7
182.01181	6.2
183.26624	19.1
185.00488	7.8
187.15297	8.3
188.05954	3.0
189.10077	21.4
191.12872	19.3
193.12886	15.9
195.06662	17.5
201.65408	7.6
204.26828	7.0
206.16077	12.7
209.08066	9.3
211.26071	5.6
212.38354	3.0
219.17059	18.0
221.00009	23.2
223.07639	8.3
225.16174	25.1
227.07425	7.5
228.97601	4.1
232.07361	8.3
233.03214	3.9
235.18204	55.1
236.31314	10.3
237.44922	5.7
239.28732	22.2
242.14532	3.9
245.27161	12.3
246.97195	39.1
249.25693	6.4
251.13483	16.9
253.29285	13.9
254.37134	7.3
259.90494	5.6
261.26709	26.7
263.22852	15.8
265.2467	28.2
265.9527	8.4
267.18674	20.0
267.83896	8.8
269.17807	27.4
270.39169	4.4
271.13797	2.9
273.96863	11.9
276.349	21.9
277.21951	36.0
279.11728	22.7
282.40707	24.3
286.40643	20.2
287.17563	26.2
288.55316	26.7
289.54324	111.1
290.24579	167.0
291.16013	187.2
293.27264	22.0
294.14276	3.1
295.30096	10.8
296.16364	11.4
297.11771	9.5
298.33075	14.5
299.09302	29.7
300.10092	22.1
301.15131	36.4
302.49945	8.5
305.32114	38.6
306.37299	14.4
307.18256	2.7
308.31067	51.4
309.26233	25.6
310.02475	5.5
311.31519	21.6
313.41122	8.1
314.28537	2.3
315.59747	41.7
318.41257	19.0
319.36554	56.2
320.15286	4.0
321.13187	20.4
322.30325	35.5
323.26328	45.5
325.2926	30.6
326.29199	3.7
329.27817	71.7
331.29471	27.4
331.92841	7.7
333.38815	25.5
335.28625	50.9
336.19739	19.7
337.4213	43.9
339.29126	30.9
341.88812	10.6
343.07962	90.9
345.22964	44.0
347.29648	31.9
348.51587	10.6
349.3049	24.6
351.1687	12.4
353.16211	7.6
355.85852	8.1
357.24536	22.8
357.95486	8.6
359.32071	14.7
361.32928	86.2
362.50842	21.7
363.81805	96.1
365.01157	99.7
367.31653	14.7
369.29956	6.4
371.28717	31.2
372.22345	28.4
373.93774	19.2
374.88782	10.1
376.58813	19.5
377.31836	22.0
379.33945	24.3
381.48523	3.2
382.44122	3.9
385.371	39.1
386.28876	39.6
387.28235	26.1
389.09088	352.2
390.03644	105.9
391.16367	257.9
391.96201	47.2
393.13516	66.6
394.08929	3.8
398.14807	23.7
399.32266	6.2
401.40558	7.1
402.89105	13.7
403.50314	104.8
405.04276	87.1
406.27966	29.4
407.25003	52.0
408.15628	22.2
411.42975	63.4
413.24652	208.4
414.11575	41.9
415.36819	4.0
417.38773	154.2
418.33298	16.9
419.35406	21.6
421.25623	50.2
422.04379	11.9
423.05673	16.9
426.27081	10.9
427.46167	3.1
428.3436	12.6
431.31174	1141.1
432.25702	221.9
433.08203	79.1
440.76071	73.5
442.27899	3.0
448.71848	961.2
449.36774	1454.2
450.3504	496.4
454.75131	10.5
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009I23
PEPMASS=449.355652
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 14.0452; sirius atomic difference: 2C, 6H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009I23
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009I23
SCANS=2150
ADDUCT=[M+H]+
EXACTMASS=448.348351855469
FORMULA=N/A
SPLASH=splash10-01pk-4978800000-b291d45e07be37967ee2
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
38.9638	106.0
41.03969	137.5
43.01684	34.0
43.0547	336.1
43.07846	15.1
45.03431	220.6
55.05389	238.6
57.03371	30.2
57.07006	1038.8
57.20758	24.2
67.05361	173.7
67.17351	18.0
69.06991	316.6
71.08541	232.0
71.22887	26.1
71.41685	18.6
71.59107	7.4
79.05133	175.3
79.07349	9.0
81.0691	637.9
81.10255	29.1
81.67401	40.7
83.0854	334.0
83.12232	7.1
83.28943	19.9
85.10011	209.0
89.05875	59.6
91.05533	128.9
93.07004	168.4
93.24936	39.2
95.08554	407.3
97.09975	762.6
97.12617	33.0
97.19799	25.3
101.05633	104.2
103.98213	96.9
105.07077	132.4
105.63264	24.3
107.08498	114.4
109.06414	245.3
109.10034	615.7
109.14236	13.2
109.24429	11.2
111.08129	163.7
111.11657	284.8
111.27579	42.3
112.07221	103.0
115.07499	96.4
119.08399	779.4
121.06252	43.2
121.10123	186.2
123.07722	220.2
123.11652	571.2
125.04726	28.1
125.09505	178.3
125.1188	12.6
125.14833	5.0
127.55627	9.1
129.04907	122.4
129.06856	220.2
129.08852	115.1
131.08517	313.3
133.10049	382.8
134.10172	43.7
135.118	190.4
136.11887	202.9
136.17296	9.0
137.09132	26.3
137.13133	81.4
138.13092	161.1
138.19698	5.1
139.11084	17.1
141.12448	339.2
145.1012	417.8
147.07872	135.7
147.11467	296.0
149.12805	66.2
151.07445	100.4
151.11168	171.9
151.14722	133.8
151.36351	17.8
153.08633	24.4
157.09871	16.6
159.07721	51.0
159.11037	138.1
159.43173	18.7
161.09236	67.0
161.13167	649.0
162.0992	53.6
162.78023	12.1
163.11046	115.2
163.14809	310.8
165.13026	31.7
167.10292	106.2
169.08351	549.0
171.11536	49.6
173.12779	122.8
175.10867	456.3
175.14601	453.3
176.1485	15.2
177.12956	128.8
177.16267	141.3
179.10834	20.4
179.13802	53.1
179.18192	186.1
180.02657	10.6
181.15935	21.6
183.13264	54.9
184.06796	52.4
185.1319	105.0
187.14876	250.6
187.34218	7.2
189.12311	185.1
189.15932	178.6
189.48738	50.3
191.10683	18.1
191.13898	115.1
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193.07133	68.8
193.1371	34.0
193.19447	52.4
195.09874	41.6
195.49724	33.1
197.11569	176.8
199.10306	69.5
199.1474	162.9
201.15802	183.5
201.20694	5.1
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204.16937	51.1
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205.22525	19.0
205.25133	10.0
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207.13902	164.8
209.12935	108.1
209.15184	87.3
211.13354	110.4
211.80627	22.0
213.12907	55.1
213.15518	179.1
215.13705	157.8
217.15604	94.6
217.19031	197.2
219.13574	36.3
220.20894	68.1
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223.13196	106.0
225.15984	90.3
227.13531	88.4
229.1039	48.7
229.19524	53.2
231.20108	149.3
233.18808	58.8
234.06401	51.2
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235.16895	131.9
235.2032	108.6
235.23151	10.1
237.15462	26.2
237.17892	101.3
238.18414	29.2
239.17305	189.1
239.75877	38.0
241.1907	341.2
241.2487	12.7
243.20755	33.7
245.14685	27.2
245.18759	66.0
245.28397	69.5
247.20123	52.2
251.19482	92.0
252.44298	55.0
253.17093	56.2
253.19441	120.3
255.21265	201.3
257.08685	52.3
257.1857	89.3
257.22473	453.1
257.28851	29.0
259.16843	99.5
259.24063	247.3
261.21371	57.8
261.25528	115.4
262.2547	45.1
263.19693	197.4
263.2688	52.0
263.43845	5.2
265.20667	66.7
265.42325	16.4
269.22885	138.3
271.24542	71.0
273.18576	137.7
273.21902	66.8
273.25821	289.5
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274.26599	14.0
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275.22916	157.4
275.72504	16.6
276.22498	22.2
277.1825	108.1
277.2149	321.6
277.79611	15.0
278.22018	93.2
279.09708	94.2
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280.20102	85.7
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280.65601	18.2
280.68445	9.1
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283.19629	135.2
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287.19434	125.1
287.23422	218.2
287.26938	415.4
287.34283	10.1
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288.00827	24.2
288.67557	20.1
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291.19748	24.8
291.21851	92.7
291.25974	85.6
292.23141	45.1
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294.12759	149.4
294.24716	93.2
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297.21017	37.6
297.25345	164.1
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303.18942	160.9
303.22775	479.8
303.26822	162.3
304.23892	113.5
304.51508	49.1
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308.25864	16.0
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312.23428	32.0
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321.23862	11.2
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323.2124	96.7
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333.1326	114.6
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333.27481	447.9
333.32364	25.3
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334.27975	93.4
335.21222	94.1
335.25992	45.3
335.29648	63.7
339.2262	75.2
341.06946	38.0
342.23935	23.3
343.26343	71.0
343.30347	72.2
343.32849	28.1
343.5079	37.0
343.64343	41.1
343.86884	21.4
347.29514	57.0
347.31204	64.5
347.55051	16.7
347.79419	24.1
348.26801	45.4
349.31393	47.2
351.2923	45.4
353.3147	396.3
359.29572	31.1
359.89838	17.7
363.32724	103.7
365.25397	54.9
367.32941	121.0
368.32309	22.0
370.32114	40.4
371.32883	482.7
371.37982	10.1
375.189	41.2
375.31714	17.2
377.32053	82.0
377.75494	27.2
378.28564	270.5
385.29703	165.9
385.3429	457.3
387.32388	141.3
389.33548	1922.4
389.48154	17.0
390.34601	286.7
391.32303	45.0
393.29019	36.1
395.32959	474.5
396.29437	71.3
396.32117	60.3
397.30594	54.7
399.1871	87.1
401.22046	13.5
403.28027	24.2
403.31741	109.1
403.35583	1391.6
403.43002	64.5
403.54312	40.0
403.5871	51.0
403.76172	19.0
404.26651	58.6
404.35455	205.0
404.78506	27.4
405.29349	11.0
405.33749	427.2
405.35992	265.0
410.85016	16.1
413.33841	2519.1
413.43408	9.1
413.49237	61.8
413.72403	14.2
413.79477	19.1
413.91641	60.3
414.00787	58.1
414.25476	18.6
414.33237	81.1
414.5993	29.8
417.29697	53.0
428.79175	73.9
431.17673	83.4
431.21753	40.4
431.29828	66.0
431.34857	2807.1
431.71945	12.4
432.30649	87.4
432.34763	211.6
432.5668	12.2
434.08533	91.1
449.18378	44.8
449.25574	105.8
449.32065	1157.5
449.35956	2015.8
449.4415	16.4
449.57413	16.0
449.6329	22.6
449.82669	13.2
450.20874	64.2
450.2998	220.1
450.35828	395.3
450.62186	19.7
515.49933	7.2
525.20837	14.3
609.1236	97.1
1040.8717	31.4
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009I24
PEPMASS=449.359139
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 14.0486; sirius atomic difference: -3C, 6H, 2N, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009I24
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009I24
SCANS=2151
ADDUCT=[M+H]+
EXACTMASS=448.35183936
FORMULA=N/A
SPLASH=splash10-0f6t-0454900000-2d33e74a0c8a1f9bd443
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
85.10124	304.0
88.79635	20.0
89.66017	180.0
91.92377	20.0
93.21486	84.0
95.08566	276.0
97.10097	340.0
98.10262	284.0
99.07774	232.0
100.12134	324.0
101.02048	192.0
105.0644	148.0
107.08526	284.0
109.06516	200.0
109.09954	300.0
111.04134	268.0
111.11618	136.0
112.11951	104.0
121.10084	316.0
122.09737	256.0
123.11671	180.0
125.13429	196.0
125.181	20.0
126.88834	20.0
132.08662	220.0
133.09692	140.0
134.4274	20.0
135.12125	436.0
139.07446	88.0
139.14481	192.0
143.07433	536.0
147.07784	204.0
147.11882	124.0
149.1376	188.0
150.08994	156.0
151.95644	20.0
153.08336	220.0
157.10147	208.0
158.10475	292.0
159.08115	216.0
159.11647	244.0
159.36461	120.0
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161.12874	232.0
162.13971	172.0
163.11577	228.0
163.15059	140.0
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164.15521	200.0
165.16353	164.0
167.06984	172.0
169.09824	208.0
171.11403	272.0
172.14162	180.0
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174.13751	300.0
175.07005	200.0
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175.15161	392.0
177.08928	240.0
177.12732	292.0
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199.06973	200.0
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204.10515	180.0
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215.14339	276.0
215.17458	148.0
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231.09818	160.0
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256.14944	132.0
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455.89514	112.0
473.32437	276.0
482.18619	172.0
508.89572	20.0
553.66821	20.0
558.39819	68.0
572.29016	136.0
592.19702	132.0
601.52692	20.0
604.42664	20.0
661.91425	136.0
695.53516	20.0
700.81958	20.0
717.96423	20.0
723.15125	20.0
734.89032	20.0
785.70331	20.0
793.93298	20.0
830.03302	20.0
879.58984	52.0
890.00928	20.0
957.91376	20.0
996.36005	140.0
1013.90039	20.0
1189.86353	20.0
1192.80725	20.0
1248.23401	20.0
1275.84058	20.0
1281.62732	20.0
1292.91833	20.0
1341.63416	20.0
1357.48206	20.0
1395.60693	20.0
1436.39136	20.0
1473.46362	84.0
1524.80273	20.0
1538.94055	20.0
1611.54187	20.0
1641.31836	20.0
1660.04883	20.0
1672.3916	20.0
1683.22192	20.0
1760.35461	28.0
1769.00659	20.0
1889.65393	44.0
1899.96912	20.0
1911.45959	20.0
1978.4845	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009I25
PEPMASS=449.360512
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 14.05; sirius atomic difference: -3C, 6H, 2N, 1O; buddy atomic difference: 2C, 6H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009I25
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009I25
SCANS=2152
ADDUCT=[M+H]+
EXACTMASS=448.35321192
FORMULA=N/A
SPLASH=splash10-000t-0555900000-bb1912d660a41ca62669
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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86.10402	152.0
95.08157	176.0
95.46384	20.0
97.06716	220.0
97.10156	492.0
104.68518	20.0
106.36383	20.0
107.08675	172.0
109.06458	328.0
109.0978	184.0
111.11079	204.0
119.08846	260.0
121.10148	496.0
123.04534	228.0
123.11813	704.0
125.0647	208.0
127.14758	308.0
133.07939	268.0
133.10233	152.0
134.10188	152.0
135.11732	648.0
137.05785	252.0
137.13	444.0
138.09549	100.0
143.07495	352.0
145.10152	200.0
147.065	80.0
147.11662	360.0
149.01215	164.0
149.09467	244.0
150.13333	196.0
151.14557	196.0
152.12233	188.0
157.10017	296.0
158.10893	184.0
159.0778	228.0
159.11726	336.0
160.11504	228.0
161.13293	272.0
163.04129	204.0
163.11101	172.0
163.14456	388.0
164.15164	208.0
166.16313	180.0
167.11008	252.0
168.60136	32.0
169.08844	224.0
169.09706	208.0
169.20335	112.0
170.11743	200.0
171.11458	172.0
172.07552	188.0
173.07574	72.0
173.09929	136.0
173.12952	568.0
174.1366	160.0
175.11438	184.0
175.14543	204.0
175.53239	92.0
177.12874	188.0
177.17714	176.0
179.10612	180.0
179.77722	112.0
181.08569	48.0
183.0358	288.0
183.12187	240.0
185.1302	196.0
187.10872	248.0
187.14407	204.0
188.11349	232.0
189.12726	224.0
189.15924	204.0
191.10362	216.0
191.17696	76.0
191.98871	20.0
192.80768	196.0
193.11421	316.0
195.10843	264.0
197.07939	236.0
197.12685	236.0
197.22734	212.0
200.15285	252.0
201.13281	208.0
203.10713	224.0
203.17641	100.0
204.86595	336.0
205.08226	200.0
205.19487	212.0
205.38985	232.0
205.65489	132.0
207.17725	244.0
207.21445	196.0
207.25452	164.0
207.77573	80.0
208.1398	180.0
208.61044	20.0
211.14333	376.0
213.16727	176.0
215.10504	192.0
215.13846	288.0
215.18512	192.0
216.99991	36.0
217.15451	204.0
217.17566	216.0
217.1991	452.0
218.12885	184.0
219.14249	168.0
219.21159	204.0
220.20372	188.0
221.17831	220.0
222.22321	160.0
223.09831	116.0
223.62123	20.0
225.12503	180.0
228.83893	20.0
229.12471	216.0
229.15782	152.0
229.19536	204.0
230.54424	20.0
230.72539	20.0
231.1151	176.0
231.1745	220.0
231.20789	208.0
232.14682	272.0
232.20438	108.0
233.15799	192.0
235.14911	280.0
237.08583	188.0
237.1593	48.0
238.11853	100.0
239.17499	156.0
240.00275	20.0
240.17989	212.0
243.17166	152.0
243.21333	276.0
244.17538	152.0
245.88382	20.0
247.01982	204.0
247.17607	176.0
247.23546	192.0
250.16365	136.0
251.09839	308.0
251.17715	228.0
253.15968	172.0
253.19447	164.0
253.77686	140.0
256.17355	192.0
257.19742	268.0
258.16608	148.0
259.20523	224.0
261.27377	276.0
262.22256	196.0
262.26083	148.0
263.12473	88.0
263.28601	136.0
265.17087	240.0
266.25232	56.0
267.15161	124.0
269.18304	188.0
270.20166	84.0
271.20255	368.0
272.20526	152.0
273.18027	108.0
273.26004	356.0
274.07233	60.0
274.18665	84.0
274.25909	44.0
275.26996	564.0
276.26834	264.0
277.89587	52.0
278.65198	20.0
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280.71326	172.0
281.22977	164.0
283.17676	180.0
283.26376	156.0
286.26288	160.0
289.22031	308.0
289.28455	164.0
291.95511	180.0
293.22351	216.0
294.1843	252.0
294.77448	20.0
295.17053	212.0
297.25937	224.0
299.20767	284.0
299.27646	124.0
299.30399	148.0
300.26431	96.0
301.29175	128.0
303.26535	184.0
305.32874	212.0
307.25623	172.0
310.3269	20.0
312.26306	144.0
313.22284	224.0
317.20062	144.0
317.23602	156.0
317.28204	220.0
319.26291	460.0
320.00745	20.0
322.20544	20.0
322.23041	168.0
323.26971	232.0
325.25293	216.0
325.28879	124.0
326.0386	152.0
327.30698	404.0
328.31119	212.0
329.19791	232.0
329.28809	200.0
329.31696	180.0
331.26797	180.0
333.20657	236.0
333.29007	160.0
333.64581	20.0
335.17999	116.0
335.29645	268.0
337.27237	204.0
339.30902	208.0
340.25812	228.0
341.31876	176.0
344.30017	320.0
345.24515	80.0
346.22842	176.0
347.29831	168.0
348.30673	272.0
351.30258	252.0
351.89627	156.0
353.31284	300.0
353.34097	188.0
354.33096	168.0
354.58273	120.0
355.17819	84.0
357.3132	168.0
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361.30429	180.0
363.24118	152.0
365.31287	156.0
367.33295	336.0
368.33127	200.0
369.31592	228.0
369.35217	228.0
369.41278	20.0
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370.01291	96.0
370.311	176.0
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375.0625	108.0
376.32251	184.0
378.33444	256.0
380.72015	308.0
381.34494	132.0
383.32751	164.0
383.35861	196.0
384.32837	160.0
384.36295	160.0
385.31113	168.0
385.34705	388.0
386.30658	180.0
386.3381	120.0
387.25693	208.0
387.33008	120.0
388.25516	264.0
388.34528	256.0
388.39362	268.0
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392.28461	108.0
392.36334	236.0
393.16708	20.0
393.35489	1324.0
393.65604	64.0
394.35281	408.0
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395.32822	276.0
395.57135	148.0
397.00793	36.0
398.14163	68.0
398.21301	52.0
398.31616	212.0
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403.31326	184.0
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406.03052	216.0
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407.32141	184.0
408.60233	332.0
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411.36096	916.0
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412.36249	324.0
413.34109	148.0
413.3822	152.0
414.33929	104.0
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415.0127	188.0
415.32132	256.0
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433.33047	408.0
433.36499	512.0
433.3992	292.0
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434.36465	216.0
435.31436	144.0
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438.23099	92.0
440.95694	60.0
443.98871	96.0
444.88559	124.0
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446.50562	196.0
447.23264	100.0
447.31146	784.0
447.34412	1100.0
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447.56482	88.0
448.34128	860.0
448.39175	408.0
448.8822	108.0
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449.14261	164.0
449.30966	2160.0
449.35345	1100.0
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450.36197	404.0
450.49835	144.0
451.04129	124.0
451.16797	20.0
451.31528	2260.0
451.3761	616.0
451.42981	176.0
451.75934	96.0
452.30899	204.0
452.38528	412.0
452.74017	128.0
453.23099	148.0
453.27332	176.0
453.33374	740.0
453.4003	172.0
454.32782	140.0
454.40408	60.0
455.03998	132.0
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456.09229	116.0
456.24091	60.0
467.32385	180.0
467.81238	116.0
471.22836	40.0
477.31549	136.0
495.33774	208.0
527.28644	144.0
535.25024	172.0
595.28925	20.0
632.5932	20.0
666.15253	20.0
682.82874	20.0
709.80713	104.0
746.7254	72.0
842.26727	20.0
848.0177	20.0
900.12146	20.0
903.96063	20.0
904.42096	20.0
938.84448	20.0
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999.19946	20.0
1067.14185	20.0
1075.13159	20.0
1102.47229	20.0
1141.13672	20.0
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1187.32825	20.0
1280.15491	20.0
1293.54773	20.0
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1397.01111	20.0
1422.00647	20.0
1425.28442	20.0
1467.83716	20.0
1492.31116	20.0
1587.92615	20.0
1686.7384	20.0
1693.40735	20.0
1738.32788	20.0
1747.39087	20.0
1823.82349	20.0
1876.84131	20.0
1928.69763	164.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009I26
PEPMASS=449.36257
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 14.0521; sirius atomic difference: 2C, 6H, -1O; buddy atomic difference: 2C, 6H, -1O); potential ISF/adduct/isotope [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009I26
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009I26
SCANS=2153
ADDUCT=[M+H]+
EXACTMASS=448.35526995567903
FORMULA=N/A
SPLASH=splash10-01qi-3667900000-65f5c78b06318ba6fffa
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
25.14532	25.5
29.51431	186.3
40.96162	97.3
41.29994	45.8
43.0176	329.7
43.04186	7.0
43.05434	687.8
44.05081	191.6
46.06451	132.9
46.07777	27.1
49.71609	25.1
55.05375	313.1
55.08129	9.1
55.65142	21.4
57.07026	896.0
57.20748	46.7
67.05473	727.4
68.0579	130.1
69.06944	451.9
71.08611	1345.1
72.08878	179.0
72.12705	10.4
73.06472	272.8
73.19401	37.3
77.03823	30.7
79.05358	191.5
81.06937	918.1
81.24705	74.3
81.35854	21.3
81.85566	22.8
82.20917	11.0
83.04795	164.6
83.0857	1709.0
83.12572	34.4
83.40485	27.5
85.06366	83.3
85.10229	191.5
91.05522	188.3
93.06951	833.8
93.10864	15.4
94.07244	418.2
94.11325	12.2
95.08412	1249.5
95.12103	22.6
96.08775	164.4
97.06795	271.1
97.10141	772.6
97.13985	14.4
98.10191	26.5
99.07712	203.2
99.34927	8.0
101.05965	10.3
105.06996	726.6
105.29498	55.9
107.04675	61.1
107.08564	228.1
108.08971	116.9
108.50784	32.1
109.10072	1026.8
111.04388	116.1
111.08044	383.8
111.11707	165.1
111.45143	21.3
113.05829	122.8
113.09426	43.1
115.06941	54.5
117.06725	29.6
119.04755	241.0
119.08421	756.9
119.199	12.5
119.47395	73.7
120.1576	16.1
121.09984	247.5
123.07671	120.3
123.117	931.7
123.4119	25.0
124.1212	158.8
125.05921	45.0
125.09447	176.1
125.12952	161.2
127.11302	136.2
128.98239	21.0
129.07034	227.4
129.08951	229.0
129.1338	8.2
131.08415	347.6
131.1279	15.0
131.29919	12.0
133.06279	194.0
133.10115	402.3
134.10739	18.1
135.07986	177.0
135.11995	537.6
137.05974	104.5
137.09593	44.0
137.13399	357.1
139.07466	296.2
139.11067	33.0
141.12637	60.4
141.7314	6.2
143.08426	52.1
145.06071	99.1
145.10204	333.4
145.23277	23.9
147.07748	150.7
147.11665	164.9
148.68668	5.3
149.02289	97.0
149.09651	272.7
149.13094	229.2
149.53665	12.2
150.05429	80.1
151.11185	644.6
151.14368	279.9
151.16608	18.5
153.09119	73.1
153.12604	517.6
153.1781	18.5
155.10483	365.3
157.0889	88.1
159.0833	68.6
159.1172	281.4
161.08995	57.8
161.13135	852.0
163.14798	490.1
165.09099	75.5
165.12654	217.6
165.16206	37.5
165.30467	20.0
167.08044	103.5
167.14163	121.6
170.99127	102.0
171.08121	121.6
171.11607	145.2
171.13306	104.1
171.85588	50.1
172.11832	137.4
173.13174	870.8
175.11101	69.7
175.14838	1596.1
175.28746	12.0
176.11702	73.1
176.14944	112.0
176.7684	17.2
177.12236	67.3
177.16342	402.9
177.3604	23.6
178.16507	163.6
179.10507	433.9
179.14522	242.8
179.75874	34.4
181.1181	21.6
181.15993	158.5
181.18817	15.0
181.22093	6.0
183.11629	28.1
184.07918	82.5
185.13309	372.8
187.10622	88.6
187.15004	199.9
189.0896	128.7
189.12672	442.6
189.16216	578.0
190.16928	196.9
191.10167	249.4
191.14212	195.7
191.17845	392.8
191.66855	6.1
192.59189	16.0
193.01848	82.0
193.1217	228.8
193.15953	175.8
193.18883	38.6
193.30681	53.0
193.78238	76.9
195.13289	58.5
195.17479	43.2
195.51782	41.1
195.67368	16.7
197.13086	240.0
197.1624	14.2
197.18575	26.0
197.43352	26.4
199.10876	56.6
199.14496	106.5
200.15407	37.1
201.16255	195.0
201.56415	52.0
203.1105	89.4
203.14627	425.0
203.18015	901.0
203.23878	22.4
204.18028	94.4
205.15651	664.7
205.19458	355.0
207.10188	19.6
207.13731	147.0
207.21268	56.4
209.11858	34.1
209.14977	118.7
209.18903	42.0
211.32277	16.0
213.16306	169.7
213.59984	216.6
213.64662	8.3
214.13297	164.1
215.1445	124.6
215.17654	363.3
216.14513	109.0
217.11937	188.1
217.15981	14.3
217.19365	737.5
219.17929	19.1
219.2135	60.1
221.15108	174.9
221.18997	56.9
221.23267	40.0
221.57121	45.4
222.15414	27.3
222.18678	47.4
223.16797	170.0
223.19865	67.7
223.64439	12.1
225.04044	152.2
227.05956	206.0
227.10054	14.0
227.14647	46.8
227.17921	149.1
229.159	80.3
229.19258	433.3
230.16115	73.1
231.13269	104.1
231.17647	374.1
231.21213	183.1
231.26743	6.6
232.20705	63.2
233.19101	221.6
233.22025	53.0
233.67506	45.5
235.13786	74.5
235.17297	143.4
235.19052	76.8
235.51485	34.2
237.07558	17.0
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237.24707	6.0
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247.23955	559.1
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249.22203	60.5
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257.2287	175.0
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263.24234	7.0
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413.97675	11.1
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414.42407	8.3
414.76587	23.0
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416.27051	47.1
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417.27802	80.4
423.05722	38.3
426.78549	16.3
429.47714	48.6
431.15021	36.8
431.22025	50.3
431.26575	13.1
431.35126	11001.4
431.46069	13.2
431.51138	15.5
431.54745	17.0
431.72809	24.0
431.82184	78.3
431.93152	28.2
431.97397	59.5
432.05328	27.0
432.1134	17.4
432.20828	12.4
432.35394	1031.5
432.44376	35.2
432.76199	12.1
433.06586	15.0
433.35834	21.0
433.884	13.1
433.93497	23.9
434.26465	341.4
434.46375	10.0
449.03009	43.2
449.21503	332.1
449.32172	1300.9
449.35956	2272.9
449.61276	22.1
449.71091	31.4
449.76865	117.7
449.80417	45.0
450.26157	30.1
450.2977	63.2
450.32071	259.0
450.3634	281.5
450.50021	43.7
450.60135	13.0
451.08099	45.1
464.33859	36.0
478.32178	152.5
510.35968	74.0
551.07922	22.0
572.91663	9.0
582.21033	51.4
642.37549	18.3
716.33337	43.9
858.74371	8.0
865.29791	40.6
1055.90015	37.2
1109.00879	97.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009I27
PEPMASS=449.361279
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 14.0508; sirius atomic difference: -3C, 6H, 2N, 1O; buddy atomic difference: 2C, 6H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009I27
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009I27
SCANS=2154
ADDUCT=[M+H]+
EXACTMASS=448.35397892
FORMULA=N/A
SPLASH=splash10-0f8a-0443900000-7d20bcf75013981f757a
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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1337.61011	20.0
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1402.76001	20.0
1404.22717	20.0
1482.48865	20.0
1582.7323	20.0
1589.26392	52.0
1748.73547	96.0
1863.1272	20.0
1888.59619	20.0
1889.78003	20.0
1938.74841	20.0
1945.46814	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009I28
PEPMASS=449.36131
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 14.0508; sirius atomic difference: -3C, 6H, 2N, 1O; buddy atomic difference: 2C, 6H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009I28
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009I28
SCANS=2155
ADDUCT=[M+H]+
EXACTMASS=448.35401048
FORMULA=N/A
SPLASH=splash10-0002-0121900000-a9d7577c8ad2db23cbb9
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
95.08523	48.0
109.10014	49.0
125.09895	33.0
133.10654	35.0
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153.08687	26.0
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203.14156	54.0
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225.17325	17.0
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233.22366	28.0
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243.21248	44.0
244.08781	35.0
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269.22266	58.0
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280.23349	24.0
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303.25266	23.0
322.27652	35.0
323.2836	16.0
327.18695	39.0
329.28366	34.0
333.27731	29.0
347.2879	25.0
353.32791	22.0
363.2056	27.0
369.31702	22.0
381.30316	18.0
387.42612	26.0
391.34091	26.0
395.34567	35.0
397.3476	50.0
403.35779	27.0
404.36197	38.0
405.36459	81.0
407.29987	20.0
408.1673	23.0
413.34189	119.0
414.33472	49.0
415.35834	176.0
416.27737	32.0
416.35977	57.0
429.34406	30.0
431.34344	52.0
432.198	16.0
433.20963	25.0
433.36731	111.0
433.46707	39.0
434.37277	30.0
443.28998	16.0
447.26526	70.0
447.3461	22.0
448.34921	58.0
449.19647	28.0
449.28531	26.0
449.35901	635.0
449.41608	21.0
449.46017	35.0
450.23834	16.0
450.36826	129.0
450.53516	16.0
451.32129	43.0
451.3768	22.0
452.14764	22.0
452.24551	19.0
452.37375	42.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009I29
PEPMASS=449.36159
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 14.0511; sirius atomic difference: -3C, 6H, 2N, 1O; buddy atomic difference: 2C, 6H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009I29
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009I29
SCANS=2156
ADDUCT=[M+H]+
EXACTMASS=448.3542901
FORMULA=N/A
SPLASH=splash10-0gwb-0555900000-e7fb4c75b06a2d750efa
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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103.58405	20.0
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1973.19116	20.0
1983.97949	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009I2A
PEPMASS=449.361518
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 14.051; sirius atomic difference: -2C, 2H, 6N, -3O; buddy atomic difference: 2C, 6H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009I2A
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009I2A
SCANS=2157
ADDUCT=[M+H]+
EXACTMASS=448.35421816
FORMULA=N/A
SPLASH=splash10-0gwb-0565900000-437619595b56628c1338
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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957.44342	20.0
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978.07452	20.0
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1371.96313	20.0
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1796.47986	20.0
1848.93103	20.0
1865.82678	20.0
1931.01428	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009I2B
PEPMASS=449.361542
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 14.051; sirius atomic difference: 2C, 6H, -1O; buddy atomic difference: 2C, 6H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009I2B
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009I2B
SCANS=2158
ADDUCT=[M+H]+
EXACTMASS=448.354241748047
FORMULA=N/A
SPLASH=splash10-01pk-3866900000-f3ccd0e6e3218da5216a
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
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51.39423	20.4
57.07118	77.6
61.16035	42.6
67.05251	122.9
68.98159	32.2
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71.08487	204.7
71.11244	11.0
71.12268	6.2
72.08816	108.6
74.02348	18.0
77.36091	73.7
81.0696	146.9
82.07359	136.7
83.08472	357.0
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84.09032	107.2
85.06351	70.1
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95.08691	206.2
95.37924	21.3
97.0635	133.6
97.08674	174.9
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100.08271	69.1
104.1051	64.1
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107.08601	208.1
109.06278	54.4
109.1011	437.3
109.14807	9.9
109.32121	14.9
111.11497	246.2
116.10683	144.4
117.96059	56.0
121.10043	432.2
123.11696	252.7
125.09497	111.6
127.07375	28.8
131.07996	61.6
133.09856	49.2
135.12044	70.4
137.0963	109.1
137.13318	174.2
139.0773	38.3
140.06447	178.1
141.13147	45.2
145.10428	38.3
147.11351	97.2
147.49055	10.2
149.12813	40.0
159.11975	157.1
161.09442	262.5
161.14621	24.1
163.14694	101.0
165.12752	124.9
166.20381	12.0
166.41907	33.5
167.13885	128.5
168.10208	39.7
170.46054	86.7
170.88997	39.0
173.13367	216.2
173.18977	30.6
175.14613	142.8
177.12613	132.4
177.16435	233.0
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184.07103	558.8
184.12459	11.2
185.12625	128.1
187.14206	170.4
189.01706	33.0
189.12225	48.5
189.40453	51.3
191.10493	35.9
191.14101	60.1
191.18211	83.3
193.15623	145.1
195.13809	258.3
195.20088	5.1
199.15079	102.3
200.09474	14.5
201.20793	21.3
203.17599	163.3
204.10387	126.7
205.0262	91.1
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205.15593	169.4
205.19472	259.2
205.24825	14.1
206.02391	119.2
210.14909	26.0
213.1635	78.9
215.14403	123.7
215.17619	83.7
217.1593	126.0
217.19518	144.0
220.17574	24.0
224.17448	60.2
225.16397	43.1
227.04008	39.8
228.18079	56.0
229.15483	90.3
235.24667	33.2
237.17667	44.1
243.20233	116.2
247.12947	132.9
247.24298	121.4
249.17694	7.2
251.19167	51.8
257.23154	50.1
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261.25436	113.2
263.1282	16.1
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272.21017	13.2
273.18564	131.3
273.21906	54.0
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274.26074	66.1
277.21536	252.8
277.28418	7.4
279.22928	289.7
279.29987	7.3
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280.09256	55.4
285.21735	179.6
285.24902	151.3
287.19916	61.7
291.22876	320.1
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293.27924	32.3
297.2218	61.5
297.25543	88.1
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299.50012	59.2
301.20758	171.8
301.25311	145.3
303.23013	52.1
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305.20142	50.2
305.24338	178.1
305.3049	6.1
307.21967	129.7
308.26056	79.3
309.11551	143.2
311.23331	21.5
311.26688	142.8
315.23309	94.4
315.26297	94.9
317.24237	31.3
319.21741	19.7
321.25513	35.1
325.24615	145.3
325.28317	60.1
328.80289	8.8
329.21002	30.3
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329.28021	58.7
329.43225	38.9
331.29391	86.1
333.23129	23.4
333.27567	344.1
334.23883	132.1
339.21906	41.3
339.26947	165.4
343.26465	208.5
345.26944	64.1
347.255	43.0
347.29678	100.8
353.28738	29.1
357.28516	159.0
360.16437	57.7
361.26968	71.3
361.62	12.0
365.25049	19.4
367.29294	207.2
371.29391	226.2
375.27979	32.2
377.3161	70.8
385.30658	31.0
385.80551	44.8
386.33542	56.8
387.31714	44.4
388.35727	31.2
389.33896	628.4
389.78384	15.1
390.23285	16.5
390.34738	57.0
390.70438	10.0
393.22656	141.3
395.04129	108.4
395.09705	69.7
395.32965	219.0
396.33356	29.7
399.31653	14.7
403.31384	268.5
403.35709	681.4
403.72699	68.0
404.00818	28.0
413.34045	1533.6
413.46265	22.0
413.91531	23.3
414.33804	80.1
414.51221	63.9
421.18781	24.9
421.29895	33.3
431.15759	53.6
431.22372	206.0
431.35068	1027.2
431.45682	28.9
432.07751	55.5
432.19669	9.2
432.34848	129.2
434.27203	300.0
448.3085	82.3
449.20853	111.3
449.2818	121.3
449.32254	1084.0
449.36111	872.3
449.46613	22.3
449.69238	25.2
449.76614	35.1
450.09879	8.4
450.29794	131.0
450.33041	349.6
475.22888	15.4
511.62177	18.1
590.42017	36.0
653.44348	37.9
1005.02246	10.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009I2C
PEPMASS=449.362043
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 14.0515; sirius atomic difference: 2C, 6H, -1O; buddy atomic difference: 2C, 6H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009I2C
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009I2C
SCANS=2159
ADDUCT=[M+H]+
EXACTMASS=448.35474337
FORMULA=N/A
SPLASH=splash10-000t-0866900000-f846a797e8084830a4f6
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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85.06458	248.0
86.09457	104.0
86.65446	188.0
89.0603	632.0
91.0565	192.0
95.0863	544.0
97.02892	164.0
97.07201	172.0
97.09885	420.0
100.05047	308.0
100.12406	300.0
105.06769	212.0
107.08626	868.0
109.09951	416.0
111.04449	628.0
111.11569	300.0
113.05608	224.0
114.04759	160.0
119.08346	640.0
121.06131	52.0
121.09927	384.0
121.37872	32.0
123.08004	180.0
123.11313	168.0
124.08126	180.0
124.49797	172.0
125.06208	260.0
127.07341	184.0
127.14864	436.0
128.07721	216.0
128.89078	120.0
129.0556	336.0
132.09535	264.0
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133.10204	428.0
134.08856	216.0
134.10468	200.0
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137.09821	192.0
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138.13609	220.0
138.89893	224.0
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140.14124	44.0
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142.03285	76.0
143.07272	1708.0
145.06282	132.0
145.09697	244.0
146.05588	112.0
146.33234	88.0
146.5946	52.0
147.08368	204.0
147.11502	180.0
149.12933	752.0
155.11867	108.0
155.37383	108.0
156.08838	232.0
157.10326	264.0
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158.10687	224.0
159.07332	204.0
159.11401	232.0
160.06285	192.0
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186.13699	288.0
187.1454	312.0
188.10332	88.0
189.09064	364.0
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192.11929	100.0
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219.14198	356.0
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224.15204	180.0
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227.17513	200.0
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230.20518	132.0
230.2263	80.0
231.13826	356.0
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236.24425	92.0
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238.16724	176.0
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243.21973	292.0
245.14671	200.0
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END IONS

BEGIN IONS
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SEQ=*..*
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NAME=Candidate bile acid C26_dihydroxy (delta mass 14.0515; sirius atomic difference: -3C, 6H, 2N, 1O; buddy atomic difference: 2C, 6H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009I2D
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009I2D
SCANS=2160
ADDUCT=[M+H]+
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009I2E
PEPMASS=449.362104
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 14.0516; sirius atomic difference: -3C, 6H, 2N, 1O; buddy atomic difference: 2C, 6H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009I2E
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009I2E
SCANS=2161
ADDUCT=[M+H]+
EXACTMASS=448.35480391
FORMULA=N/A
SPLASH=splash10-0f89-0466910100-0cae5140ebf4843d3edd
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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85.10229	240.0
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121.06158	164.0
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133.08749	424.0
135.11282	192.0
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137.12877	164.0
138.15511	180.0
143.07053	180.0
149.05745	416.0
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153.0681	204.0
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165.09517	176.0
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174.13901	88.0
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187.17232	168.0
187.27296	40.0
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547.31006	64.0
553.31848	128.0
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575.3446	160.0
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614.3194	160.0
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644.23816	204.0
657.37964	68.0
658.36389	132.0
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660.45203	132.0
661.40784	112.0
693.87689	200.0
696.44025	212.0
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703.39911	184.0
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705.4624	60.0
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706.48718	152.0
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708.51263	156.0
740.5238	92.0
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755.49341	124.0
772.44629	132.0
773.57947	60.0
781.52954	100.0
782.52472	84.0
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800.69897	104.0
871.5686	164.0
878.47314	112.0
881.58392	136.0
883.60187	272.0
884.58276	156.0
889.82373	84.0
914.49829	128.0
1290.95593	60.0
1293.5575	68.0
1823.10974	48.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009I2F
PEPMASS=449.362124
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 14.0516; sirius atomic difference: 2C, 6H, -1O; buddy atomic difference: 2C, 6H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009I2F
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009I2F
SCANS=2162
ADDUCT=[M+H]+
EXACTMASS=448.354823616536
FORMULA=N/A
SPLASH=splash10-01ot-3677900000-59442313355b3b1627a7
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
43.05451	362.0
55.05494	659.9
55.08405	21.3
57.06866	207.5
67.05283	324.8
67.24805	21.5
69.06911	169.5
71.0859	293.3
81.07037	379.2
83.08535	204.0
83.11761	6.5
85.06553	47.5
90.97527	156.8
93.06896	137.8
93.3438	31.4
93.58249	21.6
93.86107	17.1
95.04797	148.7
95.08559	358.3
95.45467	26.3
96.09132	154.3
97.06312	193.6
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99.08031	203.2
100.11143	102.8
103.05417	64.3
105.06711	148.5
107.08566	356.8
107.12868	10.1
107.87584	8.4
109.09903	268.8
114.12513	84.5
117.06949	168.3
119.08285	341.2
120.04498	30.2
120.36909	32.0
121.06425	32.2
121.09975	277.1
123.11713	180.7
125.05741	164.7
125.09515	199.4
127.11301	217.4
127.41991	23.0
131.06689	102.4
131.08252	55.4
133.10062	305.9
135.11586	93.0
137.09654	57.0
139.07553	121.6
139.11275	60.8
146.10326	58.6
147.07951	75.0
147.11685	101.5
149.12827	236.3
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150.13731	31.2
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151.11047	41.3
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151.19199	17.0
153.12256	163.2
153.16971	10.2
155.06664	107.0
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156.10138	9.0
159.07927	190.2
159.10501	19.3
159.12265	6.2
161.13148	282.8
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165.12836	386.4
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169.07999	62.0
171.51024	13.2
173.09233	39.0
173.1302	91.5
174.13063	73.4
177.16382	216.8
179.14142	173.0
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184.06862	72.7
185.13214	386.3
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187.14514	140.7
187.75262	13.3
191.10747	53.2
191.17831	186.9
195.11156	56.6
195.16728	26.4
195.19774	13.0
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199.14647	109.0
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203.13811	31.1
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213.12189	118.6
213.16208	14.6
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215.17975	9.4
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218.16138	40.0
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221.15294	28.0
221.22281	52.0
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223.16241	23.3
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225.16676	220.2
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247.239	57.3
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251.24834	16.6
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253.17847	50.5
253.19702	43.2
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259.2056	111.9
260.24258	69.9
261.216	97.0
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265.20996	318.4
269.1839	45.1
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277.63071	23.0
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280.23129	73.1
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283.25864	33.0
285.22635	64.1
286.26816	87.2
286.80832	6.0
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287.23636	186.4
287.30325	7.1
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293.19986	139.2
293.25424	146.2
293.28656	219.6
295.18866	66.0
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295.61679	197.3
297.21793	113.0
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299.12546	131.2
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301.25623	126.0
301.30414	9.1
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304.26389	55.1
305.24582	206.8
307.22507	82.9
307.26086	102.0
307.61664	30.5
308.22519	53.0
311.23395	53.2
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312.56885	44.3
315.2355	146.5
315.26764	465.5
317.2522	158.0
319.22714	90.2
319.26877	349.5
321.27875	272.3
321.69891	9.2
323.25339	111.4
325.25577	19.5
327.23444	88.0
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329.28342	61.0
331.25586	124.2
331.3074	7.5
333.27719	260.1
333.58713	12.2
337.23267	73.2
339.25983	85.7
341.02133	49.1
341.27185	33.0
341.3129	74.3
342.0148	109.0
342.99789	54.3
343.25986	47.8
345.23523	21.2
347.25781	254.3
347.29132	205.5
349.31342	174.3
353.77026	21.6
356.82486	47.0
358.30472	58.9
361.27936	34.2
366.80627	20.4
367.10629	16.2
367.33231	28.0
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367.79633	239.7
369.31308	213.0
369.38181	14.2
371.0563	31.4
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371.78513	37.0
376.28796	8.4
377.27359	75.8
377.31894	402.2
377.37424	21.9
378.31177	167.1
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383.88458	11.1
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385.34662	236.1
386.1842	17.5
386.3432	128.5
387.32523	105.1
388.97067	20.2
389.29565	236.3
389.34018	879.6
389.40512	25.5
389.99155	13.2
390.33667	40.2
390.53745	12.6
395.28891	96.9
395.33264	280.1
395.40637	6.6
396.10706	36.2
396.3439	35.3
399.32657	84.0
400.90305	14.3
402.95798	52.8
403.23303	30.4
403.32208	114.3
403.3558	1631.6
403.43637	34.1
403.67465	15.0
404.08694	25.0
404.33228	65.1
404.35382	102.6
405.28326	38.0
413.33749	2048.9
413.5723	8.0
413.83621	201.8
413.88351	42.0
413.9248	5.2
414.06055	40.5
414.34421	189.0
414.74756	70.7
415.30734	168.4
415.3765	12.1
415.49887	20.1
417.29428	25.4
418.28796	113.4
420.37085	18.8
431.09497	36.0
431.24109	71.1
431.30856	232.1
431.34973	855.1
432.32034	109.0
445.55408	19.4
449.14374	95.0
449.22205	130.7
449.31778	519.5
449.35815	2850.8
449.54138	14.1
449.7627	37.0
449.91022	26.3
449.99286	12.7
450.13147	17.3
450.22867	100.8
450.36649	158.0
450.3891	113.3
450.59055	23.2
612.46014	23.5
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009I2G
PEPMASS=449.362858
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 14.0524; sirius atomic difference: 2C, 6H, -1O; buddy atomic difference: 2C, 6H, -1O); potential ISF/adduct/isotope [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009I2G
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009I2G
SCANS=2163
ADDUCT=[M+H]+
EXACTMASS=448.355557818604
FORMULA=N/A
SPLASH=splash10-0ila-3669800000-85fb2382431c0e431c4e
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
43.0171	79.6
43.05502	1103.1
44.71888	19.3
53.9133	45.0
55.05455	379.5
55.09472	47.7
57.07011	667.4
57.10231	7.0
57.37627	14.9
67.05405	345.3
67.41016	31.9
69.06985	317.8
70.06915	58.0
71.04942	132.9
71.06535	23.1
71.0845	718.9
75.04311	41.4
77.03804	229.5
77.06168	17.2
81.06927	560.4
81.9662	17.0
82.07448	86.0
83.04755	63.6
83.08547	666.3
85.06479	76.1
85.10079	437.4
91.05215	49.6
93.06873	359.0
95.08527	1110.1
95.47128	29.4
97.06411	94.9
97.10002	213.4
99.07999	400.2
99.11044	20.1
101.06216	36.1
105.07004	194.8
107.04938	105.3
107.07056	108.6
107.0843	173.9
109.10085	322.9
109.61218	25.0
111.07988	104.9
111.11752	360.4
111.23679	18.3
111.36661	16.1
113.05865	240.4
113.10558	10.0
117.06985	93.0
117.16152	16.5
119.08531	728.3
119.13329	11.6
120.08655	121.1
120.22234	37.6
121.06441	273.0
121.09995	207.6
121.29459	29.6
123.07739	162.8
123.11673	92.7
125.05928	184.0
125.0921	14.4
125.13187	183.7
127.07736	46.0
127.10188	94.4
129.06845	107.3
129.08925	40.1
131.08679	638.1
131.1376	27.9
133.10098	742.1
133.45966	8.2
135.08136	105.8
135.11742	24.3
136.11115	75.7
136.26337	30.4
136.93417	92.4
137.09213	24.1
137.13271	190.2
139.1095	127.6
141.09093	39.2
145.10118	288.1
145.15089	9.0
147.11621	148.3
148.11945	269.7
149.09502	37.0
149.13235	355.7
149.17146	7.0
151.07191	21.9
151.11096	221.4
151.14536	160.0
153.09665	68.4
153.13019	150.2
153.17346	6.0
155.14235	32.2
157.10172	79.1
161.09688	188.8
161.13094	480.1
161.17657	18.2
161.36732	26.3
161.54861	21.9
162.13089	55.5
162.64209	5.1
163.10829	52.4
163.14821	561.7
165.08842	264.8
165.12392	250.7
167.13953	127.9
168.74292	35.6
169.12148	55.1
169.16177	49.2
170.05286	125.7
170.99335	267.5
171.03723	17.3
171.08701	110.0
171.11894	275.3
172.9549	34.5
173.07806	264.0
173.13107	413.0
173.18045	12.6
174.14328	15.0
175.11569	173.5
175.14726	1020.5
175.48222	6.4
176.38535	25.0
176.43614	14.0
177.0907	146.7
177.12836	196.5
177.16367	202.3
179.10661	93.1
179.17888	159.0
181.09955	62.1
181.12149	217.0
181.15939	123.2
182.05548	137.3
183.12692	144.1
184.06944	151.3
184.11671	52.4
185.00949	73.0
185.12915	162.2
185.16774	11.9
187.00513	70.8
187.1156	44.1
187.147	280.8
189.12407	164.1
189.16438	98.4
190.87843	80.0
191.13991	55.9
191.18372	259.5
191.24742	19.4
192.17952	58.8
193.16222	54.0
193.1915	76.1
195.00806	23.5
195.11119	54.4
195.14319	148.5
196.74153	15.4
197.00745	366.1
199.0249	34.2
200.03221	30.3
200.14923	51.4
200.99246	29.0
201.0074	24.0
201.12311	171.2
201.16122	428.6
201.86111	17.1
203.14145	159.4
203.17793	249.4
203.22217	10.0
204.18175	186.7
204.22066	15.2
205.15422	127.3
205.19968	56.2
207.13829	239.4
207.16827	31.1
207.21223	124.1
207.32771	84.0
207.74866	13.5
209.03886	20.1
209.11906	40.0
209.15242	345.8
210.14117	19.1
210.96368	36.5
211.02666	155.5
211.14395	80.3
213.20901	102.5
215.17767	93.0
217.04828	18.9
217.19818	206.7
217.33464	20.2
218.20103	134.8
219.1382	41.1
220.14798	89.2
221.05275	124.3
221.08286	91.2
221.15344	94.2
221.22754	90.4
222.1304	111.7
223.06247	66.2
223.15112	80.0
223.1721	116.0
225.03827	96.9
225.86143	66.2
227.04857	49.2
227.17787	30.0
229.15994	117.0
229.19324	241.8
231.13699	284.3
231.16451	78.3
231.20667	36.0
231.96382	39.0
232.21327	112.1
233.18642	297.2
233.22212	165.4
233.65216	57.2
235.16815	190.8
235.20346	123.9
236.15659	87.1
237.16193	74.0
239.05621	31.1
241.19408	211.2
241.76396	23.6
241.89888	9.4
242.54265	36.5
242.55847	19.0
243.17522	130.9
243.20341	115.2
243.23192	30.3
245.15053	147.4
245.18742	198.0
245.22565	304.0
245.29039	5.0
246.19376	55.4
247.16705	118.5
247.2056	109.3
247.24184	270.8
247.31738	8.4
248.48695	66.6
249.18248	128.7
249.20602	74.2
251.19662	33.2
251.23318	69.6
251.40079	11.1
255.17584	160.0
255.21123	213.4
255.25545	21.0
257.16379	27.0
259.02307	47.0
259.16879	70.1
259.20422	161.0
259.2413	117.0
260.19955	12.5
261.25522	272.8
261.89062	10.1
262.26315	147.4
262.29596	15.0
263.20438	47.4
263.23352	58.9
263.2663	95.7
263.30508	6.0
265.21161	86.5
265.35693	54.1
266.21667	93.3
266.25256	11.0
267.27335	35.5
268.63785	78.1
268.79456	52.2
271.24023	231.6
271.53833	49.8
272.17017	58.7
273.1463	23.1
273.21536	201.2
273.25391	544.1
273.60144	32.0
274.04352	17.0
274.22147	119.6
274.26346	20.3
275.01602	62.4
275.19653	52.4
275.22882	110.4
275.27271	95.6
275.35117	18.2
275.68137	80.1
275.95499	48.8
277.21436	446.3
278.22165	26.1
279.22345	171.2
280.90146	17.8
281.10223	149.2
282.11014	51.0
283.16898	28.6
283.20358	54.5
283.237	197.0
283.45938	149.9
285.22488	80.4
285.24313	74.1
286.2608	70.1
287.19699	156.0
287.27341	296.9
287.75687	13.2
288.23636	120.4
289.13565	67.6
289.21313	96.2
289.25409	285.0
289.28802	99.1
289.87183	49.2
291.22916	831.6
291.44745	48.6
292.22794	51.4
292.26474	110.3
292.3436	18.0
293.24591	281.0
297.25558	112.0
299.24036	35.0
299.27576	118.4
300.23782	169.4
301.21411	324.5
301.25558	88.0
301.28592	53.2
301.4606	8.1
301.63574	20.2
301.69009	24.0
302.24658	57.0
303.22906	93.1
303.26602	358.7
304.27448	54.4
305.21109	164.2
305.24591	461.4
305.2999	9.0
305.61694	19.7
306.13495	11.8
307.25693	101.5
311.27014	72.8
314.798	62.5
315.22607	166.9
315.2641	281.5
316.3237	25.2
317.24744	515.0
317.27789	201.4
317.31354	105.6
317.35156	13.1
317.77884	17.4
319.12225	46.8
319.22769	317.1
319.26004	877.7
319.32993	16.8
320.26855	97.4
320.65659	105.5
321.21548	94.8
321.27551	439.5
321.341	16.4
321.77271	40.9
323.21799	270.7
325.24948	16.9
326.15399	28.7
327.93784	90.8
328.19058	30.0
328.81778	6.4
329.24353	50.0
329.28	325.4
329.70422	20.2
331.25623	175.5
332.26401	134.5
332.67371	18.2
333.24365	309.3
333.27893	869.4
333.64954	32.4
334.28333	207.0
334.36877	48.4
335.15717	16.0
336.17529	40.2
337.22946	37.0
337.81723	38.8
339.1347	99.4
339.2681	96.1
340.23669	18.4
341.29745	44.6
341.3223	71.1
341.82236	19.9
343.26303	194.5
343.33731	110.0
345.2735	80.3
346.85721	16.1
347.26105	261.6
347.28964	166.4
347.75732	21.9
347.86832	16.3
353.32169	323.5
353.8237	222.8
356.02274	30.2
356.12411	111.7
357.05014	91.8
357.27734	48.7
357.35022	175.0
357.41559	5.0
358.11987	59.4
361.27335	108.6
362.27393	154.1
362.33691	7.1
365.11771	35.8
367.30078	92.1
367.3381	255.3
367.79871	231.1
369.29565	958.0
369.3526	164.3
370.30063	99.8
371.21713	50.4
371.28766	26.4
371.32819	994.0
371.56302	29.2
371.77148	111.0
372.33508	125.2
374.15503	26.0
375.29068	70.9
375.31964	144.1
375.89465	14.7
377.24365	49.1
377.32806	185.7
378.01254	23.1
379.2796	65.1
380.8649	49.7
385.21429	17.2
385.34879	626.9
385.41824	11.1
385.80066	26.0
385.86343	11.4
386.34045	66.0
387.32562	237.0
387.35901	247.0
387.41443	17.1
387.66769	35.1
388.81909	41.7
388.85413	63.3
388.95596	22.4
389.21487	36.6
389.29526	237.6
389.33936	4338.3
389.40933	62.2
389.52542	20.0
389.71698	27.6
389.80695	35.0
389.84119	20.1
389.97852	27.2
390.08792	60.5
390.13022	28.5
390.3476	523.1
390.52808	15.2
390.58997	26.3
390.63336	20.7
390.83319	16.3
395.32925	844.9
395.3815	18.0
395.5087	14.7
395.54327	28.9
395.67856	43.2
395.69943	47.7
396.33362	58.9
397.31229	108.0
397.36475	5.1
398.84085	60.7
399.7951	204.1
401.09427	7.6
403.12903	29.2
403.25119	50.8
403.35678	3291.5
403.53351	45.1
403.8548	35.3
404.31702	63.0
404.35977	449.0
404.44257	12.0
404.7822	137.5
405.04556	81.9
405.32339	43.2
405.37195	26.8
406.37375	23.1
408.25089	72.6
410.82504	84.3
413.34088	5939.7
413.54111	7.3
413.77628	46.4
413.88528	19.4
413.9537	76.7
414.16187	50.4
414.29422	63.6
414.34311	383.0
414.4696	59.1
414.78848	26.0
417.71872	26.0
418.22406	20.0
418.72858	40.2
419.22687	20.0
419.90356	8.0
431.30618	161.2
431.35077	5861.4
431.4646	41.9
431.53433	70.4
431.80197	13.6
431.93185	25.9
432.00403	5.5
432.14874	28.4
432.35455	666.7
432.68491	10.7
433.28534	52.8
433.31201	20.3
439.80905	25.5
445.20575	15.9
448.70728	26.1
449.19125	89.1
449.21869	475.6
449.32126	1279.1
449.3588	1275.8
449.44312	18.1
449.7262	178.1
449.81879	18.4
449.91064	15.1
449.94894	33.4
450.32019	469.6
450.35864	163.7
450.67627	20.1
451.04547	27.1
451.71219	29.1
471.57651	20.8
492.33524	103.7
521.37384	43.8
570.10028	18.6
580.3255	10.0
771.01245	35.2
776.04669	6.6
779.80219	37.2
843.77081	33.2
873.96631	20.4
1006.2832	12.5
1059.72827	83.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009I2H
PEPMASS=449.362359
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 14.0519; sirius atomic difference: -3C, 6H, 2N, 1O; buddy atomic difference: 2C, 6H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009I2H
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009I2H
SCANS=2164
ADDUCT=[M+H]+
EXACTMASS=448.35505893
FORMULA=N/A
SPLASH=splash10-0f89-0454900000-3271e3f14acfa6354072
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
75.92694	20.0
85.0974	112.0
87.48515	20.0
88.06627	20.0
88.7654	20.0
94.10272	20.0
95.08671	460.0
97.10193	240.0
98.10358	180.0
98.83547	20.0
99.08466	180.0
100.4269	20.0
104.26003	20.0
105.0695	148.0
107.08501	328.0
109.07037	248.0
109.10151	452.0
111.07683	208.0
111.11664	312.0
111.87865	20.0
113.09523	100.0
113.92126	20.0
116.8253	20.0
120.0881	252.0
121.09888	336.0
121.12952	20.0
123.08024	216.0
123.12215	308.0
125.05766	348.0
125.13326	200.0
126.63661	20.0
128.40338	20.0
129.09816	268.0
129.59331	20.0
130.55693	20.0
131.08673	92.0
131.66551	20.0
133.08362	160.0
133.10524	240.0
135.07712	220.0
135.11409	236.0
136.17685	60.0
137.12735	124.0
138.1302	96.0
139.0415	268.0
143.07802	360.0
145.12558	192.0
146.08273	52.0
146.10196	208.0
147.11906	600.0
148.14677	72.0
149.13623	216.0
150.06696	188.0
150.8253	20.0
151.11209	252.0
151.52437	80.0
159.13023	244.0
160.42941	20.0
162.13359	256.0
163.1147	240.0
163.14793	228.0
165.08978	208.0
165.16246	180.0
166.09119	236.0
168.81035	20.0
170.32736	20.0
171.90588	20.0
172.08817	184.0
173.10175	256.0
173.13052	192.0
175.06111	184.0
175.1517	284.0
175.92493	20.0
176.11218	152.0
177.16907	200.0
177.68279	20.0
179.10069	220.0
179.46004	52.0
179.89441	64.0
180.11044	212.0
181.12343	192.0
181.39873	20.0
181.61568	20.0
182.40419	20.0
183.76801	20.0
185.13347	224.0
187.11951	240.0
187.14943	188.0
188.59908	20.0
189.09357	276.0
189.17012	200.0
190.06802	20.0
191.09995	76.0
191.1824	200.0
193.19705	192.0
195.99245	20.0
196.17061	264.0
197.11845	148.0
198.05739	20.0
198.14182	276.0
199.14732	220.0
200.11909	156.0
201.12436	384.0
201.16551	188.0
203.10841	160.0
203.18208	132.0
204.97127	20.0
205.19618	180.0
207.14009	116.0
207.20876	152.0
209.50444	116.0
211.14783	156.0
212.26726	20.0
213.17189	200.0
214.50917	20.0
214.84998	20.0
217.14549	240.0
218.12895	212.0
218.89302	20.0
219.15488	164.0
219.21667	152.0
220.18024	180.0
221.12817	240.0
221.22279	184.0
221.26419	20.0
222.08408	20.0
223.16675	192.0
225.19081	208.0
227.18633	408.0
228.18097	216.0
228.66772	20.0
229.19872	264.0
229.4229	20.0
231.17058	244.0
233.11429	256.0
233.8707	56.0
235.16762	144.0
235.24551	204.0
237.10443	248.0
237.18097	212.0
239.12604	156.0
240.58852	136.0
241.10066	152.0
241.20255	108.0
241.52374	224.0
241.55156	96.0
243.17639	160.0
243.21049	208.0
243.35004	20.0
245.06804	220.0
245.22679	196.0
246.36752	44.0
246.80145	80.0
249.15131	324.0
249.25922	96.0
250.2646	220.0
251.05775	224.0
251.20898	188.0
253.22012	144.0
255.20752	132.0
257.18994	272.0
257.21225	164.0
259.20563	160.0
260.24689	204.0
261.14886	200.0
263.17996	20.0
263.24448	184.0
265.13477	148.0
265.16391	116.0
267.17157	220.0
269.23569	20.0
270.18906	104.0
271.05569	204.0
271.24228	88.0
273.18405	212.0
273.25635	124.0
273.28592	168.0
273.69687	20.0
274.21347	168.0
274.26614	136.0
275.18695	328.0
275.27161	964.0
276.2756	212.0
278.34064	104.0
283.26486	248.0
283.50192	124.0
283.59232	68.0
284.26254	192.0
285.17804	84.0
285.23511	280.0
287.15887	228.0
287.20267	160.0
287.22626	156.0
289.17358	108.0
289.26825	232.0
291.27225	248.0
292.21057	124.0
293.06415	192.0
293.18329	184.0
296.10776	20.0
296.23434	76.0
299.19803	148.0
300.27533	172.0
301.21307	152.0
303.30411	128.0
306.28308	232.0
307.14545	184.0
307.25696	156.0
309.19052	136.0
311.40024	20.0
314.28726	168.0
315.23938	248.0
315.28174	192.0
317.27933	160.0
319.16599	20.0
319.26257	412.0
320.21103	176.0
321.23282	36.0
323.25986	208.0
324.20773	196.0
324.66608	20.0
325.21078	264.0
327.23953	148.0
329.289	152.0
329.32913	164.0
330.32877	196.0
331.18927	20.0
331.92773	60.0
333.18936	140.0
333.27283	172.0
338.29477	172.0
340.27823	212.0
341.26831	156.0
343.26175	220.0
343.2912	72.0
345.28314	152.0
346.32193	184.0
347.29562	280.0
350.30304	160.0
353.31216	184.0
354.32556	148.0
355.30505	284.0
356.14282	20.0
357.32938	124.0
357.76541	20.0
358.32214	152.0
359.1882	76.0
359.33139	196.0
360.2666	36.0
361.3277	196.0
362.26474	168.0
363.14764	116.0
363.25372	156.0
364.14468	128.0
365.31787	204.0
366.29126	232.0
367.2926	136.0
367.33606	156.0
368.34534	208.0
369.35669	168.0
370.35455	148.0
371.30014	168.0
371.33081	180.0
372.28915	272.0
373.31885	172.0
373.35242	164.0
374.30951	224.0
375.19083	152.0
378.79218	60.0
380.21738	176.0
381.84723	52.0
382.3252	208.0
383.2937	192.0
383.33359	192.0
385.341	196.0
386.30823	124.0
386.34796	160.0
387.31308	180.0
387.34436	172.0
388.32706	192.0
389.26785	88.0
391.26294	132.0
391.34552	208.0
392.54593	20.0
393.36636	252.0
394.36383	116.0
395.29211	168.0
395.33112	280.0
396.02368	52.0
397.31445	184.0
401.30847	232.0
401.32541	236.0
401.3786	168.0
402.20346	20.0
402.30713	200.0
402.33905	128.0
403.34	168.0
403.36383	184.0
403.43637	132.0
405.29129	148.0
405.31931	112.0
409.8385	124.0
411.15964	104.0
411.25604	216.0
411.35071	376.0
411.36044	228.0
412.31738	56.0
412.35809	648.0
413.33841	820.0
413.87704	20.0
414.34802	188.0
415.32449	184.0
415.35385	220.0
415.73956	20.0
416.35999	112.0
416.94839	148.0
417.13513	132.0
418.31345	324.0
419.25409	228.0
419.33466	172.0
419.38757	60.0
420.32449	148.0
422.54874	64.0
428.31805	212.0
429.29456	180.0
429.34161	468.0
429.40494	176.0
429.77991	48.0
429.9118	24.0
430.11792	128.0
430.29523	224.0
430.34189	140.0
430.37939	164.0
430.98007	152.0
431.07913	52.0
431.30438	192.0
431.3512	3264.0
431.4169	224.0
431.85132	72.0
432.22324	44.0
432.32159	212.0
432.35788	1448.0
432.60355	44.0
432.86407	112.0
433.06677	68.0
433.3251	248.0
433.3674	228.0
433.38248	216.0
434.39996	156.0
435.00925	84.0
435.36176	216.0
435.80573	216.0
437.19714	20.0
440.33698	88.0
442.27475	76.0
443.26199	176.0
444.85391	96.0
447.24194	216.0
447.31519	440.0
447.33499	456.0
447.34222	328.0
448.07578	84.0
448.20203	168.0
448.31403	152.0
448.34973	376.0
448.38779	124.0
448.58511	84.0
449.09052	188.0
449.24405	156.0
449.30499	1208.0
449.45291	204.0
450.22873	164.0
450.27625	168.0
450.30591	472.0
450.36118	172.0
450.43967	192.0
450.55362	20.0
450.74774	208.0
451.04324	48.0
451.22903	136.0
451.26935	160.0
451.31754	2900.0
451.37732	276.0
451.46976	224.0
451.90494	64.0
452.17123	20.0
452.27713	248.0
452.31641	728.0
452.48605	184.0
452.54755	164.0
453.33008	160.0
454.43146	20.0
455.16492	40.0
465.28528	84.0
465.40536	56.0
467.3244	124.0
468.85132	20.0
471.41174	20.0
478.7825	20.0
489.29257	164.0
500.79724	20.0
509.55499	20.0
522.30676	20.0
522.5885	20.0
523.34772	20.0
524.90887	20.0
529.39569	20.0
533.39185	20.0
549.20526	20.0
561.77631	20.0
580.27441	20.0
584.61169	20.0
589.45245	20.0
596.30194	184.0
601.60028	92.0
613.1629	20.0
613.34509	140.0
613.4682	180.0
614.79346	20.0
625.13879	20.0
631.47736	20.0
634.78387	20.0
639.01831	20.0
639.63159	20.0
712.90289	20.0
724.47321	20.0
786.38452	20.0
789.86713	20.0
793.89508	84.0
804.17883	20.0
816.58966	120.0
839.43701	20.0
848.13379	20.0
864.48071	20.0
918.1828	20.0
930.37335	20.0
933.8512	20.0
958.28534	20.0
979.85254	20.0
980.97925	20.0
984.87469	20.0
1004.24109	20.0
1005.67798	20.0
1006.69324	20.0
1023.65607	20.0
1049.48181	20.0
1059.18396	20.0
1087.75159	20.0
1088.40735	20.0
1090.19861	20.0
1096.35779	60.0
1115.53711	20.0
1127.68774	20.0
1135.43848	20.0
1154.19861	20.0
1169.20032	20.0
1180.4093	20.0
1195.19507	20.0
1203.44299	20.0
1215.34119	20.0
1218.09424	20.0
1220.12109	20.0
1220.64197	20.0
1238.49463	20.0
1243.03943	20.0
1249.4469	20.0
1251.33093	20.0
1278.03345	20.0
1293.58105	20.0
1317.05334	20.0
1331.39905	20.0
1382.35046	20.0
1411.56641	20.0
1482.74133	20.0
1514.7655	20.0
1522.95496	20.0
1583.19238	20.0
1598.93311	20.0
1612.14844	20.0
1627.56689	20.0
1630.63208	20.0
1662.70691	20.0
1753.15637	20.0
1758.07092	20.0
1767.96265	20.0
1774.79858	20.0
1803.25342	20.0
1846.93237	20.0
1889.63013	52.0
1932.83325	20.0
1944.86963	20.0
1949.92285	20.0
1951.97766	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009I2I
PEPMASS=449.36257
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 14.0521; sirius atomic difference: 2C, 6H, -1O; buddy atomic difference: 2C, 6H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009I2I
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009I2I
SCANS=2165
ADDUCT=[M+H]+
EXACTMASS=448.35526995567903
FORMULA=N/A
SPLASH=splash10-01qi-4889800000-2d199f724ce34f65bbad
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
39.96611	20.5
41.03842	174.9
41.05294	16.3
43.05462	1099.1
43.0828	5.0
51.93974	61.2
55.05378	327.9
57.06979	2350.4
57.37413	23.3
57.64466	42.1
66.06572	13.7
67.05401	1923.7
67.16773	40.2
67.29588	19.7
69.03107	110.8
69.06962	1224.1
69.10818	5.0
71.08541	1420.1
71.12607	16.0
71.31725	20.2
79.05402	450.8
79.08875	22.0
81.06991	1550.3
81.10548	14.0
81.21862	69.4
81.31842	41.3
83.04667	85.3
83.06294	116.9
83.08517	1567.5
83.22373	21.6
83.34785	18.0
83.37925	12.1
83.43687	15.1
85.0646	73.5
85.09985	68.7
87.04279	75.3
89.05868	38.0
93.06998	705.0
94.94032	12.8
95.08479	2701.8
95.18235	9.4
95.25352	29.1
95.40519	41.0
97.06446	541.2
97.10056	820.6
98.01925	195.1
99.04361	88.2
99.08009	537.7
101.05968	105.5
103.07489	46.0
103.44686	22.0
105.06969	858.8
107.04584	110.3
107.08478	658.4
109.06475	98.1
109.10155	1303.8
109.15012	12.5
109.3543	24.9
109.3936	27.2
109.64123	12.0
109.69182	49.0
111.04456	197.0
111.08106	210.2
111.11687	157.0
113.09537	441.4
117.06921	320.4
119.08484	1289.7
119.30925	43.2
120.08785	136.8
120.13827	11.3
121.06361	468.7
121.101	824.2
122.10262	99.7
123.07967	257.3
123.11662	1330.9
123.44646	12.1
124.11842	17.3
125.09599	837.6
125.13084	110.1
125.35082	25.0
127.07516	270.4
127.10979	148.0
127.32872	10.1
129.06769	144.8
129.09131	79.7
129.13087	12.6
131.08551	424.2
132.485	12.3
133.10039	876.5
135.07745	201.2
135.11694	1368.9
135.29588	6.2
136.11971	109.7
136.44563	48.7
137.05731	105.1
137.09163	36.1
137.13081	485.2
137.80513	34.1
139.11111	203.2
140.07834	55.8
140.11557	44.0
141.12746	396.8
141.95535	93.3
143.08429	280.1
143.29224	47.0
145.10074	491.2
145.1546	6.1
147.07841	74.5
147.11697	989.9
147.29951	31.4
149.09813	272.0
149.13208	1002.2
149.20065	6.0
149.37079	30.3
149.7704	34.1
150.14001	17.5
150.15469	29.1
151.07242	61.1
151.11069	116.3
151.14865	588.1
152.15039	24.0
153.09087	140.6
153.12535	374.2
155.14214	60.8
157.10146	15.2
157.9892	33.1
159.11838	690.6
159.28143	17.5
161.08856	31.2
161.13161	792.7
162.01086	58.6
162.13293	77.0
163.11127	96.0
163.14758	501.6
165.08765	135.0
165.12823	217.1
165.16196	325.0
166.00714	22.1
166.1246	99.6
167.10271	105.3
169.08405	1886.2
169.13577	16.0
169.67935	12.7
170.0961	66.0
171.11449	177.8
171.19208	28.0
173.09428	239.0
173.13123	766.3
173.17587	9.1
173.26726	17.0
174.31709	32.7
175.14728	1633.7
175.19998	42.7
175.60966	14.1
177.12608	438.8
177.16455	562.9
177.21704	9.0
178.16449	176.1
178.59	12.1
179.10303	122.3
179.1433	166.1
181.1212	64.9
183.0274	35.0
183.10516	10.9
183.13086	50.1
183.39825	21.2
184.07002	187.6
185.0041	40.0
185.09477	33.1
185.12906	348.8
186.13588	77.0
187.14786	455.7
187.19359	13.2
188.14442	49.4
189.12799	155.1
189.16383	969.8
189.22989	11.3
189.34782	20.1
190.1624	27.1
191.10883	109.5
191.14214	628.1
191.17622	158.1
192.02272	110.1
192.14059	93.8
192.20416	31.5
193.12393	82.5
193.15564	315.8
194.99301	13.6
195.13887	257.1
195.17749	78.0
196.13559	18.1
197.02278	41.2
197.11194	78.9
199.02403	178.6
199.10789	28.2
199.14525	459.1
201.1629	228.8
201.43571	29.3
203.14513	452.8
203.1752	283.7
204.14005	100.0
205.06612	50.5
205.15936	671.2
205.19495	345.0
206.15717	33.4
206.19655	13.4
207.06627	153.1
207.13165	6.0
207.20924	88.5
208.02341	35.5
209.15494	205.2
210.01947	31.1
211.02866	40.1
211.12811	250.0
212.11626	51.1
213.12094	53.8
213.16261	256.2
213.57222	16.0
215.13829	38.1
215.18153	383.0
215.22195	13.0
215.50273	13.4
216.0565	72.8
216.08543	54.1
216.18307	176.9
217.08304	17.2
217.14966	42.4
217.19312	246.4
219.17735	92.3
219.20784	390.2
220.05334	220.0
220.33792	9.0
221.05087	61.2
221.14832	22.3
221.19034	204.3
221.21635	120.4
221.47565	32.0
222.09312	140.5
222.63637	18.3
223.02264	87.5
223.14607	251.5
223.2075	10.1
226.16304	62.0
227.14197	55.0
227.17889	426.6
227.23701	12.2
228.37018	41.1
229.19574	1150.0
229.25391	22.0
230.19907	307.6
231.13472	150.4
231.17401	193.3
231.21021	388.3
231.24687	20.9
232.05307	38.0
232.20769	174.3
233.05849	101.9
233.08569	77.7
233.19054	195.5
233.22598	226.5
233.27312	12.1
234.06566	203.0
235.13124	157.3
235.16541	59.8
235.20284	143.4
236.13934	17.4
237.18417	352.8
237.21832	37.9
238.18002	77.9
239.17125	101.6
241.15681	118.1
241.19154	378.9
242.67137	13.0
243.05083	25.9
243.17435	123.6
243.21004	569.3
245.14949	104.8
245.19035	187.0
245.2282	372.1
245.93672	7.4
246.19447	45.0
247.1557	48.0
247.20039	338.5
247.23976	530.8
248.20822	102.2
249.18449	111.3
249.21935	334.4
251.0757	133.6
251.19775	353.6
253.1945	256.6
255.14674	89.8
255.21214	283.2
256.07513	18.0
256.21478	271.1
257.15466	143.2
257.22659	257.2
259.20352	250.7
259.2413	262.0
259.29614	14.1
259.50903	13.4
259.63824	14.1
260.08069	31.2
260.16483	33.3
260.20468	74.3
261.22168	893.8
261.25522	425.4
261.32159	5.0
263.03687	168.6
263.20007	802.9
263.23853	234.6
263.56488	36.3
263.85278	50.2
264.19781	98.4
265.0166	60.0
265.08817	108.7
265.17145	80.0
265.21341	946.6
265.24579	199.3
265.53189	13.4
269.17722	40.8
269.22333	129.0
271.20694	244.6
271.24948	129.3
271.64734	6.1
271.77631	14.4
272.12354	105.0
272.20956	49.5
273.08731	62.3
273.17917	147.3
273.21851	441.7
273.2565	763.4
274.10043	123.0
274.26169	310.3
274.83167	16.4
275.19937	741.4
275.23224	173.5
275.27267	375.3
275.61636	9.3
277.21481	1399.5
277.54819	21.1
278.22278	46.1
278.25137	76.5
279.10165	224.9
279.23022	631.8
279.2655	148.2
280.23621	56.4
280.98273	14.4
281.06494	48.5
281.10159	53.8
281.56012	28.1
283.13419	91.5
283.20331	67.4
283.24033	335.3
283.29587	14.1
283.5535	49.1
285.25116	368.1
285.31113	9.6
287.20483	42.5
287.23563	1050.2
287.27048	401.6
287.86795	22.5
287.94464	18.0
288.11102	135.4
288.27423	133.3
288.38962	69.2
288.68472	22.6
289.21201	134.6
289.24969	227.0
289.29037	168.0
290.22409	103.9
291.23026	972.0
291.26709	496.1
291.3558	24.9
292.11389	72.2
292.15317	108.5
292.17575	164.2
293.11459	32.2
293.21255	71.4
293.24429	331.0
294.12054	110.2
294.21243	131.8
295.18292	17.3
295.22403	115.5
295.3992	80.8
296.24216	78.0
297.22107	310.3
297.25726	208.3
297.97479	30.5
299.19986	86.2
299.23694	355.1
299.27509	599.1
300.25314	10.1
301.17432	80.8
301.21588	175.5
301.25192	814.3
301.28528	132.3
301.65997	34.2
302.13159	15.1
303.08755	73.5
303.23053	452.2
303.2641	273.8
305.10358	85.6
305.20984	505.5
305.2464	613.7
305.29971	30.0
305.32513	21.8
305.4935	25.8
305.54889	41.1
305.79819	16.0
306.05972	15.0
306.21793	18.0
306.24536	57.2
307.26343	158.0
307.42487	59.7
308.2627	244.1
310.19232	36.7
310.82016	72.0
311.091	90.2
311.24219	184.6
313.25024	94.0
313.29379	126.9
315.23041	127.8
315.27048	369.1
316.24158	99.3
316.2731	26.0
317.24863	463.2
317.28281	261.5
318.24963	93.8
319.11862	15.8
319.19312	172.5
319.22653	684.5
319.26337	1952.6
319.34314	15.1
319.57333	7.6
319.76807	26.8
320.263	193.0
320.38669	39.1
321.13354	51.6
321.24014	239.0
321.27515	136.0
322.24432	28.2
322.43167	53.8
323.16263	13.1
323.21741	65.8
324.2403	126.6
324.28259	14.0
325.20956	198.0
325.25323	282.9
327.2699	61.6
328.15158	46.3
329.16809	79.1
329.24509	556.9
329.28641	378.0
330.16446	2035.7
330.24066	98.2
330.45633	77.1
330.59872	15.8
330.79083	10.3
331.1691	170.0
332.8616	28.0
333.24191	308.2
333.27783	735.0
334.23346	23.0
334.27795	39.1
335.15912	88.1
335.25864	138.4
335.29181	199.2
336.28375	41.1
337.16614	137.0
339.27267	32.9
339.8519	46.2
340.26849	117.0
343.26367	434.0
343.34003	275.1
345.28021	83.7
347.25955	180.0
347.29172	287.6
348.08762	46.1
349.16638	64.3
351.30057	140.2
352.06311	48.2
353.31506	326.2
353.39874	16.6
353.97116	32.9
354.20657	40.0
354.70703	30.0
357.26962	41.0
357.35135	125.3
358.28772	78.0
358.82916	47.1
359.33304	155.9
361.27509	39.1
361.30368	31.2
361.34537	373.6
362.27603	36.1
365.27289	195.8
367.1441	66.0
367.3374	468.0
368.13583	84.5
368.34055	21.9
368.87939	18.9
369.31064	170.0
371.33023	858.2
371.97095	19.8
372.33383	198.0
372.38672	13.1
373.27335	54.6
373.33344	38.2
374.28821	64.0
374.85742	22.8
375.35919	74.2
376.16962	665.4
376.25464	18.7
376.64114	11.8
377.14642	9.4
377.31354	149.9
378.3392	13.6
382.3331	11.1
383.25522	14.4
383.2829	29.1
385.30759	315.1
385.34509	2271.1
385.58075	43.2
386.20233	24.2
386.31143	46.2
386.35294	68.2
386.45233	59.4
387.32233	822.5
387.3533	266.0
387.42569	9.3
388.31061	113.0
388.36493	21.1
388.57245	11.1
389.17163	35.9
389.25864	181.5
389.33902	6282.9
389.63843	77.3
389.83975	17.2
389.91519	19.2
390.09769	30.4
390.17151	63.1
390.2439	5.3
390.34659	996.3
390.94724	38.7
391.3045	34.2
391.53754	17.2
393.259	100.3
393.96347	5.0
395.26218	23.6
395.32587	1391.6
395.70535	20.0
396.33209	217.8
397.31015	72.6
397.35239	7.0
399.83075	12.3
401.32828	53.8
403.3559	5103.2
403.4281	70.1
403.45554	47.1
403.56735	30.4
403.59503	15.4
403.64536	51.2
403.68341	109.4
403.77692	23.3
403.79788	55.4
404.02167	17.7
404.16724	84.5
404.2182	19.2
404.30884	26.6
404.35928	129.2
404.79086	49.2
405.24152	40.1
405.32419	53.8
405.36459	182.2
405.9881	28.0
406.10791	66.4
406.36432	39.8
407.38394	36.6
407.73822	16.5
409.12369	71.4
411.27444	30.4
411.33511	58.8
413.33969	8603.0
413.45593	186.3
413.54266	15.6
413.68988	23.0
413.74655	42.5
414.06506	9.4
414.12854	57.6
414.23386	10.0
414.27151	41.4
414.34344	449.6
414.39197	41.3
414.46069	41.6
414.59595	12.5
414.68073	20.3
415.05615	36.1
415.15176	71.4
415.17432	38.2
415.31775	128.4
415.34711	54.1
417.10855	33.9
417.31729	107.6
417.36899	6.0
420.85031	7.0
421.36374	162.7
427.24582	63.3
431.15292	41.6
431.2215	133.4
431.27295	76.0
431.35083	11683.0
431.46872	7.1
431.67126	22.1
431.73502	9.1
431.81143	23.5
431.97186	36.3
432.08893	47.2
432.15701	45.1
432.35706	1037.2
432.52301	49.0
432.6752	19.3
432.70673	19.4
432.75925	22.5
432.85687	10.7
433.25598	19.2
433.29465	12.3
433.32715	23.9
448.7236	258.7
448.81314	8.4
449.14722	333.0
449.20441	108.2
449.24799	161.2
449.32455	2077.6
449.35498	1382.3
449.46439	97.2
449.50406	21.7
449.57971	17.7
449.63547	29.4
449.79651	13.1
449.86288	8.0
450.1272	75.9
450.21884	60.4
450.32343	281.7
450.36453	118.0
534.46265	14.0
597.57721	15.2
730.41364	40.3
763.90936	9.0
927.58313	14.5
961.1593	6.1
964.18085	51.6
976.93317	35.2
981.8623	53.8
1154.59656	17.5
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009I2J
PEPMASS=449.36257
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 14.0521; sirius atomic difference: 2C, 6H, -1O; buddy atomic difference: 2C, 6H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009I2J
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009I2J
SCANS=2166
ADDUCT=[M+H]+
EXACTMASS=448.35526995567903
FORMULA=N/A
SPLASH=splash10-01q9-4977700000-aafc61e253a0447c91a8
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
43.01895	49.0
43.05411	370.0
55.05141	20.1
55.40418	13.8
57.07045	1078.0
59.04937	148.3
67.05411	595.0
68.16974	19.8
68.71212	33.6
69.03242	131.8
69.07033	1251.6
70.07215	132.2
71.04683	27.0
71.08595	525.3
73.06343	144.0
79.05577	156.0
81.07005	1396.9
81.105	11.2
81.47866	52.0
82.07027	9.6
83.04668	90.1
83.08557	1229.9
84.08955	191.2
85.06264	124.2
85.10183	774.5
85.29546	16.0
91.05329	207.4
91.08817	6.1
93.06995	482.8
93.49018	31.6
95.08549	1276.6
97.06451	563.5
97.10149	903.0
99.07999	515.9
104.10464	54.4
105.06832	198.3
106.06986	140.0
107.0865	263.6
108.09206	20.1
109.06266	23.0
109.10135	1223.9
109.14256	17.2
111.04356	119.1
111.07845	110.1
111.08919	145.9
111.11674	160.3
111.66744	52.3
112.11702	67.8
113.09568	461.0
117.05435	74.3
117.07083	154.3
119.08678	686.3
120.0867	155.7
121.06303	79.3
121.10109	962.9
123.07754	295.5
123.11578	790.2
123.17111	10.0
125.05629	255.7
125.10579	9.0
126.09585	73.6
127.03983	45.6
127.07442	234.0
127.10862	172.2
131.08459	502.0
131.14371	6.0
131.46249	22.1
133.10107	599.9
133.14247	6.1
133.24684	34.9
133.47543	63.3
135.11671	843.3
135.16113	5.1
137.1297	560.6
138.13661	53.6
139.07527	251.2
139.10439	31.3
141.08824	69.1
141.12347	36.5
143.08224	85.1
143.10507	85.0
145.09875	250.4
145.1424	12.0
145.48393	62.8
145.5239	35.0
146.10355	101.0
147.0618	75.4
147.11658	961.1
148.11954	28.6
149.09802	259.5
149.13306	547.3
149.37315	23.8
149.80455	19.0
151.10771	84.5
151.14845	417.1
153.09041	73.6
153.12665	72.7
155.10786	120.1
157.09949	512.1
157.14079	11.2
158.10329	214.4
158.12755	25.0
159.11543	333.2
161.05931	63.9
161.09369	162.2
161.13164	432.2
161.45079	6.1
162.13638	33.5
163.10941	273.8
163.14844	879.4
163.53864	40.1
165.12738	54.6
165.71136	45.1
167.10583	91.2
167.14113	87.4
167.56584	13.6
169.08308	399.9
171.11755	651.3
172.13155	141.4
173.13235	164.5
173.49342	13.2
174.13431	165.8
175.1098	238.0
175.14832	1339.5
175.55492	16.8
175.64203	6.0
176.15411	52.4
176.71251	11.1
176.78226	32.6
177.09218	39.0
177.12607	185.2
177.16293	326.8
177.74066	11.1
179.1067	166.0
179.14282	42.4
181.11885	44.7
181.14975	5.0
183.09998	30.8
184.07166	217.9
185.09299	38.6
185.13139	195.3
187.00549	155.0
187.07701	5.0
187.1483	388.5
188.22958	18.1
189.12862	130.6
189.16336	899.8
189.22913	5.0
189.56619	45.4
191.14323	325.6
191.1819	31.5
192.14319	44.3
193.12085	140.6
193.15233	124.2
193.19154	101.6
194.07672	97.3
195.11539	54.2
195.13789	105.2
196.14171	55.3
197.13731	168.0
198.49515	21.1
199.14876	418.3
201.15952	159.0
201.51482	21.2
203.14319	169.7
203.17766	196.0
203.22153	9.2
204.99074	8.2
205.15752	217.7
205.19719	107.9
205.3389	7.0
205.54326	11.1
206.08705	43.0
207.13712	117.2
207.16826	74.8
207.20956	197.2
209.13348	49.0
209.15341	145.3
211.07793	60.0
213.131	43.4
213.15982	97.2
214.16786	97.3
215.13768	54.1
215.17662	405.5
215.23744	8.1
217.11954	179.1
217.16139	182.7
217.198	330.5
218.19644	23.2
218.27965	24.7
219.13254	41.4
219.17863	28.2
220.21063	116.1
220.24898	5.1
221.15266	267.8
221.18436	99.0
221.2171	30.5
223.13319	217.5
223.16573	606.0
223.20435	71.1
225.14827	192.6
227.13753	142.2
227.17578	383.4
229.19177	182.0
231.1696	176.0
231.20586	180.9
231.28024	9.1
232.05148	71.7
233.14778	189.2
233.84955	34.5
234.18881	142.6
235.13138	123.5
235.1635	236.4
235.24393	167.2
237.17368	307.4
238.65778	9.0
239.15179	30.2
239.1958	99.0
241.15701	155.1
241.1899	332.0
241.20905	228.0
241.82176	17.5
242.16245	91.1
242.19533	179.2
243.21115	113.3
244.16899	61.0
244.71269	32.6
245.15602	204.8
245.18723	63.6
245.22661	208.9
247.17355	44.4
247.19963	37.4
247.24052	354.7
247.46208	13.1
249.1512	134.1
249.18246	198.7
249.21848	397.0
249.26088	113.1
249.30365	8.1
249.46291	33.0
249.70216	34.7
250.14571	188.5
250.19957	5.0
251.20273	401.1
253.04654	88.0
254.19257	44.6
255.17688	213.9
257.14371	67.7
257.18945	8.1
257.74756	11.2
258.22223	11.1
259.16843	46.2
259.20261	315.3
259.24536	205.1
259.62021	8.0
261.21652	259.3
262.16833	37.6
263.16171	76.0
263.1998	420.7
263.23413	190.5
263.63452	12.9
264.01492	39.5
265.19296	50.6
265.21799	177.0
265.25613	30.0
268.18729	16.3
269.18915	243.1
269.22174	162.1
269.26837	6.0
269.61105	12.2
270.22733	95.3
271.14288	13.0
271.24176	216.7
272.20572	178.3
273.17877	137.6
273.22049	147.1
273.25519	487.0
273.40417	27.6
274.26099	125.7
274.83206	44.3
275.1998	194.0
275.23578	45.0
275.27145	372.4
276.80923	72.7
277.21881	196.2
277.24857	135.1
277.28189	70.0
277.40353	14.4
277.638	96.8
279.10318	47.3
279.22876	341.6
279.29938	13.6
280.21362	20.4
280.23206	41.6
283.2034	139.7
283.23672	219.8
283.27844	11.0
284.62277	129.1
285.21631	159.8
286.22513	107.0
287.13742	31.0
287.20047	202.7
287.23499	355.6
287.27185	552.4
288.04153	36.4
289.20901	12.1
289.25137	85.1
290.22708	14.3
291.01257	189.2
291.08084	9.0
291.19196	70.1
291.23022	888.0
291.42505	21.1
292.35187	10.2
293.24591	204.2
293.28021	72.2
297.21924	292.0
297.2587	353.9
299.20038	18.0
299.43597	22.9
299.65125	14.4
299.93488	20.2
301.20975	104.2
301.25348	874.6
301.34558	8.3
302.21957	161.7
303.27289	108.6
303.31003	11.3
303.75845	24.4
304.23096	111.1
305.21112	247.4
305.24493	499.7
305.96771	62.4
306.25174	178.7
307.1795	22.4
307.26163	182.0
309.26294	13.8
310.1619	21.0
311.20981	84.1
313.28705	46.0
314.14581	44.3
314.215	35.6
314.78601	71.1
315.18878	94.6
315.23154	464.0
315.26596	638.5
315.35828	73.2
316.24234	18.0
317.24539	214.2
317.27631	104.1
317.31204	107.7
319.21878	105.9
319.26358	699.9
320.17032	63.8
320.2742	63.5
321.27875	265.0
321.84052	33.6
322.0394	20.2
322.28912	28.3
323.25436	82.6
324.25208	66.6
324.27444	21.2
326.17401	218.3
326.24268	8.9
326.9574	20.5
329.2428	100.1
329.28415	484.6
330.1608	124.7
331.26544	127.4
331.87491	6.8
332.56366	29.6
333.20569	28.9
333.23862	130.3
333.27985	765.1
333.36954	6.0
333.67465	16.6
334.27856	46.8
334.73489	11.8
335.24741	143.8
336.27234	68.1
336.29184	80.6
336.85175	18.4
337.02493	35.6
337.82901	55.9
339.26334	279.1
339.33774	6.3
342.25159	86.3
343.2565	384.1
343.3367	170.7
343.88654	12.6
347.25961	84.1
347.28802	253.9
349.30246	62.0
350.27182	92.1
351.25092	99.4
351.30719	97.1
353.31702	408.3
357.31638	42.6
357.34933	84.8
359.36273	99.4
359.79175	25.6
361.17828	26.0
361.26904	138.7
361.91876	22.7
367.30173	79.4
367.33475	553.9
367.40744	10.0
367.81229	58.1
368.33789	24.1
368.42889	27.8
369.29926	91.1
369.34918	112.0
370.21588	44.0
371.32883	710.9
371.39902	9.2
371.52286	15.1
371.91724	15.5
372.33383	210.3
375.21808	206.0
375.24896	77.2
375.28745	246.4
375.36633	8.0
376.14084	20.1
376.23038	128.8
377.32623	171.4
378.21423	11.2
379.29572	16.0
385.30661	300.3
385.34833	936.9
385.42252	7.0
385.84253	20.7
385.97705	13.1
386.31561	81.6
386.34781	165.2
387.32339	376.8
387.35901	133.1
388.07776	30.0
389.34021	2686.0
389.6683	7.0
389.97955	23.0
390.138	89.2
390.34277	280.7
395.21396	44.0
395.32614	986.2
395.39374	14.2
396.33142	84.9
397.29993	47.4
403.35626	3468.3
403.4339	22.8
403.65833	19.1
403.67505	17.2
403.86359	29.7
404.0083	45.1
404.16217	22.0
404.35818	247.3
404.79263	117.6
405.12604	11.0
405.32843	58.0
405.37122	151.2
407.3558	28.0
409.09326	53.3
409.16306	75.8
409.20386	7.0
410.13458	108.8
411.48624	38.1
412.60349	87.3
413.33957	5047.7
413.52664	51.2
413.70435	20.6
413.84494	80.1
414.05383	23.3
414.29166	20.8
414.34409	734.3
414.41895	8.1
414.44019	23.2
414.71814	63.3
415.32373	127.3
415.37567	26.0
415.85019	34.2
417.3334	126.1
418.10803	159.3
418.1937	5.0
421.29294	16.0
421.3522	120.8
429.04422	11.2
431.27301	44.1
431.35132	5311.7
431.68826	7.5
431.71677	54.4
431.78159	23.3
431.81528	21.9
431.94122	27.2
432.00262	31.4
432.10211	15.1
432.20142	18.5
432.31076	82.2
432.35651	561.7
433.2829	39.8
433.33362	191.4
433.42044	41.2
433.79111	23.6
449.06702	62.1
449.23676	46.3
449.26584	57.0
449.31979	197.8
449.36093	2513.2
449.60583	13.8
450.05597	108.5
450.15158	28.4
450.26993	51.6
450.31793	140.3
450.36606	428.2
450.4386	38.0
599.86224	13.4
661.10052	55.6
714.5152	76.1
754.32831	35.3
842.52515	12.0
936.83984	8.0
1031.09619	101.2
1031.20642	16.4
1139.59021	39.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009I2K
PEPMASS=449.36342
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 14.0529; sirius atomic difference: 2C, 6H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009I2K
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009I2K
SCANS=2167
ADDUCT=[M+H]+
EXACTMASS=448.356120274523
FORMULA=N/A
SPLASH=splash10-0gx1-5886900000-7543270fb3b374e6bd31
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
30.00584	97.0
41.03887	232.2
43.01891	171.1
43.0541	533.7
43.07846	10.0
55.05394	704.9
57.03308	170.0
57.0699	815.2
57.72151	17.0
60.08138	460.4
60.11357	11.1
62.32417	32.8
67.05416	2261.4
68.05761	291.2
69.07047	1968.8
69.26172	20.1
71.04897	384.6
71.08627	209.5
72.08896	67.0
77.03732	204.1
79.05718	112.1
80.06161	118.9
80.95876	26.1
81.06947	3648.7
81.10349	49.6
82.07155	37.9
83.05033	243.2
83.08611	2633.9
84.08946	71.2
85.02785	196.9
85.06513	511.1
85.10023	177.1
86.09607	91.3
89.05991	71.5
91.05425	132.8
93.06995	1499.1
94.073	41.7
94.51871	14.3
95.0505	83.3
95.0857	2495.8
95.59367	30.5
97.03011	35.6
97.06403	870.0
97.10177	594.5
97.28024	43.1
97.89259	32.0
99.04156	68.3
99.08002	298.9
101.05907	212.3
101.10783	57.1
102.02551	22.2
104.10744	53.0
105.06989	499.7
105.11176	14.0
107.05001	140.4
107.08646	756.2
107.12862	12.1
109.10101	1593.6
109.14467	12.5
109.19734	19.1
110.10437	191.0
111.0801	845.8
111.11768	517.7
111.5061	10.0
112.11752	234.4
113.05883	266.4
113.09234	49.5
114.98468	49.2
115.07454	82.3
117.07126	74.0
119.08559	569.0
121.06516	227.5
121.10014	1019.5
121.14325	20.1
121.23602	14.0
121.42841	40.1
122.15153	19.7
123.07902	430.1
123.11593	2042.1
123.62978	33.9
123.87648	16.0
124.12006	38.1
125.00071	41.9
125.09436	508.6
125.13111	59.1
125.37462	12.1
127.07668	141.4
129.05573	205.0
129.06807	362.3
129.10515	28.0
131.08519	1110.2
132.05757	21.0
133.101	895.4
133.33546	23.3
133.51622	36.0
135.08107	805.5
135.11525	743.5
135.16476	10.0
135.33086	33.6
135.73802	12.3
137.06	72.8
137.09462	125.3
137.1333	1286.6
138.8129	10.9
138.98495	64.2
139.07657	102.4
139.11084	22.0
141.12462	6.4
143.08737	174.5
143.76933	83.6
145.09995	549.2
145.41948	6.1
147.08167	171.3
147.11763	641.2
148.12172	138.3
148.1629	5.1
149.09563	455.4
149.13261	972.3
149.80206	70.2
150.13719	107.1
151.11154	175.2
151.14757	564.0
151.40092	30.2
152.15211	106.4
153.0909	203.0
153.12695	797.6
155.14149	61.4
155.29819	9.0
157.09918	114.9
159.11729	474.2
161.09799	220.1
161.13197	437.4
162.13377	241.2
163.07054	16.5
163.10866	188.0
163.14851	956.1
163.19678	24.0
163.75256	10.0
165.12726	345.3
165.16313	61.4
167.10687	238.3
167.14003	132.5
169.09943	32.1
169.11852	27.3
170.10818	151.0
170.15979	5.0
171.11513	250.4
171.26852	39.0
173.09816	110.1
173.13228	335.1
173.32666	17.6
175.10959	119.6
175.14795	730.7
175.19275	5.5
177.12711	250.9
177.1618	403.8
177.21286	9.2
178.16898	133.4
179.10815	145.9
179.15224	58.5
179.17802	147.2
179.43726	18.2
179.5118	14.1
181.08223	167.2
181.12093	238.5
181.15765	205.1
181.46021	75.2
183.02908	143.0
183.44089	31.8
183.57884	13.0
184.07127	151.4
184.45157	37.0
185.13466	154.6
185.14951	149.8
185.61523	7.1
186.13362	59.1
187.1089	70.4
187.14929	639.0
187.42474	11.2
187.74391	8.3
187.81058	19.1
189.09312	199.0
189.12355	99.1
189.16527	1212.3
190.13023	123.5
190.1627	37.9
191.10652	238.2
191.14049	823.1
191.1785	325.9
192.10609	44.0
192.1452	275.9
193.12117	90.8
193.16161	74.1
193.19868	117.2
193.22484	16.0
194.45485	32.6
195.11121	57.6
195.13686	358.0
195.20726	61.1
197.08188	99.5
197.13133	68.1
199.11276	217.0
199.14799	546.5
200.1483	142.2
200.17957	14.1
200.28784	20.1
201.13068	57.6
201.16502	618.5
201.68384	16.0
202.13347	134.3
202.18016	5.3
203.10426	184.9
203.14186	643.6
203.1754	256.2
203.20714	22.3
204.14688	151.2
205.12297	141.9
205.15961	686.1
205.19028	125.1
205.42419	35.9
206.12679	63.4
206.1577	37.1
207.13585	169.0
207.17686	130.7
207.20888	553.4
207.25572	18.9
208.21461	16.1
209.12442	195.1
209.15372	1012.4
210.15491	138.5
211.14288	164.8
212.11972	86.5
213.12614	179.0
213.1575	37.5
214.17186	42.1
215.14574	64.1
215.1796	919.8
215.54404	24.3
216.1418	16.1
217.12091	174.1
217.16154	795.0
217.23177	11.4
218.16101	25.0
219.13828	71.0
219.17381	638.4
219.20284	345.0
219.36559	55.3
219.67104	12.6
219.85939	16.6
220.03775	28.1
220.17365	58.0
220.211	182.9
220.27188	7.2
220.48355	36.7
221.1525	691.2
221.19049	114.6
221.22815	603.0
221.28125	5.0
222.22241	54.0
223.16611	670.4
223.20543	98.5
223.47493	25.3
224.14719	89.8
225.14064	46.9
227.14146	81.3
227.17551	114.7
227.19958	151.7
227.36281	25.0
229.19354	243.3
230.16533	79.9
231.13876	473.1
231.17154	198.1
231.2094	288.6
231.27553	9.1
233.15915	238.7
233.19086	290.1
233.22598	319.3
235.05629	29.3
235.16786	520.3
235.20203	497.8
237.18349	567.9
237.24718	12.1
238.02066	50.2
240.06783	11.0
240.23149	150.6
241.19458	293.4
242.15994	68.9
242.19608	69.4
243.21214	598.8
243.27541	12.1
245.15445	237.0
245.18718	190.0
245.22362	336.6
245.43518	14.0
245.45895	16.0
245.97682	19.2
246.30891	9.4
247.16714	79.0
247.24416	162.0
249.15195	74.4
249.18173	276.2
249.25996	137.1
250.26884	23.5
251.13463	20.2
251.17703	78.4
251.19983	535.3
253.10928	58.0
253.14638	92.5
253.1907	149.4
253.21449	168.3
255.17084	161.0
255.211	215.5
257.22485	187.6
259.16824	258.0
259.20721	239.1
259.24423	449.3
260.17059	68.2
261.18182	53.0
261.22083	242.8
261.2583	475.5
262.26236	48.1
263.16211	153.4
263.19833	357.3
263.23438	99.6
264.15195	47.9
265.21747	584.3
265.26898	144.8
265.30356	14.1
266.00946	32.7
266.21744	112.4
267.20667	156.4
267.23404	42.6
269.19315	246.5
269.22406	152.6
269.80606	67.0
270.19153	126.0
271.20016	105.9
271.23697	228.6
272.00922	12.1
272.20828	175.8
272.25	21.1
273.18845	157.1
273.21991	269.8
273.25729	233.6
273.31055	19.0
275.23599	278.5
275.27292	238.7
275.34747	10.1
275.63159	9.5
275.93024	59.2
277.06427	42.6
277.18127	358.1
277.21567	1212.2
277.6763	11.1
278.21762	190.8
278.28006	7.1
279.23178	2173.6
279.49304	11.0
279.83643	16.3
280.23224	238.3
280.30756	20.0
283.20459	103.4
283.24197	279.4
283.29688	6.1
283.3316	9.0
283.81061	149.0
284.20706	139.6
285.21732	78.1
285.2587	435.6
285.32431	15.4
286.96164	233.1
286.996	29.0
287.19806	169.4
287.23755	594.1
288.23621	213.8
288.28543	15.2
289.21536	379.3
289.24316	195.5
289.29163	155.1
290.22018	180.5
290.46567	67.0
291.19403	88.3
291.23154	983.5
291.3009	10.1
291.78287	39.6
291.92288	21.4
292.19528	25.3
293.24664	631.5
293.5549	80.0
293.73972	28.1
295.2438	51.0
296.1965	17.7
297.22363	333.2
299.21005	71.6
299.23044	76.0
299.32751	16.0
301.21786	524.8
301.25159	213.2
301.81519	32.2
302.21597	56.2
302.2569	87.0
303.22583	124.0
303.26251	106.2
304.26675	27.5
305.20764	30.1
305.24695	967.3
305.48923	11.6
305.83508	37.3
305.99957	19.4
306.25012	156.2
306.40161	11.6
307.21985	442.7
307.25842	528.5
307.75183	91.8
307.8053	19.9
308.26831	118.8
308.33054	7.2
309.23224	48.0
311.02835	59.1
311.11475	83.5
311.23471	500.6
311.31793	5.1
311.86554	5.4
311.94855	39.4
313.25015	103.3
315.23129	936.9
315.26379	622.3
316.23581	165.8
316.27011	153.1
316.8255	61.3
317.24545	619.8
317.6228	8.2
318.28534	87.9
319.22757	305.2
319.2598	980.5
319.60117	20.0
319.9176	10.1
320.21942	41.0
321.10367	10.3
321.23648	94.9
321.27634	100.0
323.85217	121.8
324.05399	30.8
325.2514	389.6
325.32147	12.3
326.25458	106.0
329.24689	518.9
329.28644	471.6
329.62302	30.0
329.78061	36.2
329.83655	25.7
330.24939	101.4
331.15903	69.0
331.2645	236.7
331.42465	31.1
332.26062	58.2
333.24255	312.5
333.28043	496.7
333.35602	6.2
333.42743	9.4
333.77658	16.2
334.24133	106.4
334.27298	120.3
335.29434	208.4
335.36044	17.0
335.74908	18.6
335.90198	26.0
337.22791	140.2
339.26648	24.0
341.29877	72.4
343.15894	83.7
343.26337	467.2
343.32996	104.2
343.36569	12.7
344.27435	55.8
345.01187	70.7
345.27853	149.0
347.25757	447.7
347.289	394.6
348.29846	66.1
349.31403	55.2
351.25363	292.8
352.24722	16.9
353.12042	94.2
353.3157	105.3
353.80353	35.8
354.29446	58.3
357.16531	34.6
357.27176	174.6
357.3089	91.5
357.65411	44.3
357.8425	37.1
358.1814	92.4
359.18344	189.4
359.27795	42.0
359.33069	64.0
361.27512	339.9
361.29437	259.5
362.27698	84.5
363.10468	37.5
363.33011	29.1
365.07233	69.8
365.26294	99.8
367.33704	500.8
367.80209	488.1
367.93454	58.8
368.10434	54.2
369.31165	99.4
369.35693	113.6
369.40378	14.2
370.86621	116.1
370.90976	6.2
371.2886	88.6
371.33118	299.3
371.79773	101.6
372.32858	29.0
375.17569	117.8
377.31705	194.0
377.34634	87.4
379.28909	80.4
384.79388	100.1
385.28107	91.0
385.30801	156.2
385.34637	1121.7
385.43167	30.1
385.84891	22.0
385.88052	152.3
386.3519	59.2
387.32712	278.5
387.36301	161.1
387.53012	28.0
388.3226	120.6
388.36151	141.8
388.44116	18.1
388.82819	62.0
389.16672	75.1
389.33942	3146.2
389.48706	17.2
389.69098	25.8
389.86853	76.2
389.89865	39.4
390.01157	16.6
390.19873	30.9
390.26468	58.0
390.34103	411.9
390.55292	9.7
390.995	24.0
392.15167	75.2
393.08405	206.5
393.18976	257.4
393.24207	15.2
393.49597	28.7
394.21262	116.3
394.3511	17.1
395.20218	49.9
395.33078	2496.6
395.41837	66.8
395.67105	16.3
396.33139	278.7
396.76376	88.8
398.56827	79.6
399.32581	81.2
399.83234	5.0
399.86609	37.6
401.33524	11.5
403.27271	179.6
403.35587	7495.8
403.4704	16.2
403.6171	15.1
403.70282	33.6
403.79877	50.0
403.91757	28.4
404.16071	12.6
404.19019	14.0
404.21588	19.6
404.3606	514.9
404.40399	79.4
404.60977	35.2
404.86862	12.1
406.37982	19.6
410.5206	24.3
411.03546	55.0
412.55267	25.5
413.03882	19.1
413.33966	11090.0
413.46463	21.4
413.5173	25.6
413.62714	26.0
413.73639	100.1
413.79736	62.1
413.83694	38.1
413.91776	28.5
413.98734	38.3
414.04453	37.8
414.07983	28.3
414.13657	30.6
414.17197	71.8
414.22852	13.2
414.30396	138.1
414.34348	1340.0
414.40585	23.0
414.68161	9.2
414.92816	63.0
415.30908	76.8
415.90762	37.3
417.0152	53.1
417.47968	187.9
417.5675	9.2
419.24802	65.0
420.24625	24.2
430.60291	97.7
430.83679	26.6
431.35135	7435.2
431.52634	37.4
431.5481	25.0
431.59689	7.6
431.642	26.5
431.66733	15.8
431.76483	21.4
431.81012	21.5
431.87302	39.0
431.93872	46.9
432.18124	15.7
432.23636	47.4
432.35492	836.9
432.65546	57.0
442.22458	22.4
445.12219	31.1
449.04532	20.3
449.17285	62.0
449.36093	6021.6
449.48254	28.3
449.5466	28.3
449.68506	27.3
449.7901	47.2
450.13727	33.6
450.36548	766.0
450.46887	39.0
450.62708	80.6
450.95697	18.0
458.25436	9.6
462.65475	17.2
476.78165	24.4
478.33066	332.0
479.3313	102.7
479.92087	16.0
480.33258	109.1
486.23853	79.9
486.33762	93.5
496.22916	140.7
496.87198	31.5
504.34152	105.4
506.3613	43.7
559.92413	33.4
571.94409	40.0
625.38593	115.7
626.36517	31.1
651.30048	27.0
705.48572	63.8
736.66882	21.4
751.61182	74.1
1106.60132	17.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009I2L
PEPMASS=449.362858
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 14.0524; sirius atomic difference: 2C, 6H, -1O; buddy atomic difference: 2C, 6H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009I2L
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009I2L
SCANS=2168
ADDUCT=[M+H]+
EXACTMASS=448.355557818604
FORMULA=N/A
SPLASH=splash10-0gvk-3566900000-628e762b9c39118842d7
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
43.05412	514.8
45.03413	192.9
55.05359	42.2
57.07128	777.0
57.39547	22.1
59.06017	81.0
60.08353	40.0
67.05495	1287.8
67.0998	14.2
69.07005	864.3
69.1027	21.0
69.23286	11.4
70.07072	62.0
71.04819	52.8
71.08566	491.0
71.12641	10.2
71.22675	19.3
79.05264	74.5
79.42262	13.1
81.07002	1057.4
81.21854	12.4
83.04915	209.7
83.08526	877.4
84.05032	28.4
84.95767	26.8
85.02552	171.4
85.06425	174.3
85.10062	54.0
87.02436	133.6
87.09752	94.8
91.0526	69.4
93.07164	137.4
95.08524	1514.8
95.12548	21.0
95.28117	12.5
96.0873	55.5
97.06342	257.7
97.10163	846.1
98.09944	253.1
98.13725	7.0
99.0445	102.3
99.07995	173.4
101.09537	128.3
101.11873	10.2
104.10435	52.9
105.07082	387.2
105.10146	11.1
107.04406	118.0
107.07017	65.9
107.08591	613.2
107.15393	10.3
109.10085	632.0
111.07709	59.4
111.11629	258.2
111.54292	25.7
113.0563	46.1
113.09464	82.1
113.12788	39.3
115.03696	49.1
117.06886	59.1
117.95672	134.6
118.07363	189.1
119.08543	350.4
121.06467	298.2
121.10096	592.6
123.07988	177.9
123.11694	513.6
125.06026	211.1
125.09473	532.0
125.13034	89.6
127.07478	83.3
131.08412	172.7
131.44623	30.3
131.84996	41.0
132.09007	96.1
133.10349	323.0
134.03938	112.1
135.07951	120.8
135.11635	677.6
135.37926	31.4
137.09677	83.2
137.13211	370.8
137.1745	12.2
138.09712	125.6
139.07327	282.4
139.1084	150.0
139.43636	103.0
141.09271	131.4
141.11728	14.2
142.09225	14.2
145.1015	224.1
146.10103	101.6
147.70216	53.9
148.12033	82.0
149.09543	166.1
149.13222	658.4
149.17439	18.7
151.11128	365.2
151.14836	73.1
152.11107	78.6
152.14888	170.8
153.09015	36.7
153.12746	88.7
154.48103	5.3
155.0822	120.4
155.11206	9.0
157.08717	134.8
157.10143	80.1
159.07399	51.3
159.11494	285.9
159.16156	10.0
161.09843	33.1
161.13176	450.5
161.17873	8.2
161.20393	11.2
162.00618	254.2
162.1019	125.0
163.11018	155.2
163.14821	520.3
163.2684	63.1
163.31247	26.5
163.44176	28.3
164.08321	172.6
164.15015	190.2
164.1982	9.0
165.08937	239.7
165.12827	265.4
165.16394	440.2
165.20813	9.1
165.47498	32.5
167.10997	155.8
167.14307	146.2
168.08986	72.0
171.1181	271.0
171.1725	10.1
173.13109	124.5
175.10777	270.5
175.14711	623.2
175.21419	20.1
175.34773	46.0
177.12325	142.9
177.16357	268.2
179.1059	73.0
179.18134	29.3
180.0249	32.3
181.02083	40.9
181.11902	188.5
182.15887	37.3
183.04198	14.4
184.0706	95.4
185.09341	117.2
185.13347	189.8
187.11446	106.9
187.14641	699.1
187.19583	23.9
189.12828	218.2
189.15897	167.6
189.53459	27.2
189.57146	67.8
190.16783	256.4
190.22768	6.4
191.11066	37.6
191.14169	119.4
191.17633	435.4
191.21492	20.0
192.14528	31.6
193.12189	125.6
193.15402	16.2
195.11504	35.5
195.13753	109.1
196.99089	94.0
197.13622	263.0
197.18484	10.1
197.2043	8.1
198.96635	10.1
199.0251	46.0
199.14629	93.3
201.12218	164.8
201.16248	579.5
202.16965	128.8
203.14005	276.6
203.1763	144.6
203.98668	137.2
204.02606	12.2
204.14238	24.4
205.11922	164.7
205.15764	360.6
205.19745	210.4
206.11926	115.3
206.9688	60.2
207.13849	58.9
207.20958	108.2
208.26503	25.6
209.07919	27.0
209.15277	457.7
209.20959	16.0
209.51802	28.3
211.07483	34.2
211.11641	79.2
212.14728	34.1
213.16779	104.6
215.17784	188.7
215.86095	42.2
217.1223	94.9
217.15718	369.6
218.15608	38.4
219.10648	61.6
219.16969	70.4
219.21042	137.0
219.65208	46.5
221.15225	113.0
221.22467	252.3
221.26929	15.1
223.07343	53.2
223.14677	244.3
223.16853	185.8
224.1071	37.3
225.18073	98.3
227.1779	148.1
228.73322	94.4
228.94415	9.1
230.20877	40.8
231.13667	277.9
231.17087	128.4
231.21095	203.6
231.49268	35.6
233.22435	152.8
235.12082	36.0
235.16991	413.0
235.2433	143.0
236.07968	83.4
236.16774	26.3
237.03889	59.1
237.18286	312.6
238.08392	36.5
241.15959	113.0
241.17987	43.1
242.31482	55.4
242.51106	15.1
243.1714	170.1
243.20454	74.9
245.1869	285.2
245.22649	262.6
245.39932	33.3
247.20941	71.1
247.23962	228.8
249.14444	188.9
249.18591	283.5
249.21677	25.0
249.25589	233.4
249.29199	14.1
251.17657	148.9
251.20715	204.3
251.60464	9.2
253.14792	57.3
253.1947	48.7
255.17062	99.0
255.21216	238.7
256.16544	30.5
256.20978	23.0
257.22888	322.2
257.28445	87.6
259.16629	176.9
259.2023	127.1
259.2413	292.0
259.52109	26.2
259.87964	28.3
261.19452	109.7
261.21698	139.3
261.25726	237.9
262.14389	35.0
263.1564	64.4
263.19788	16.3
263.23813	144.2
263.27228	187.1
263.32013	10.2
265.19315	20.3
265.21515	181.1
265.25287	88.7
265.31906	14.0
266.19138	20.0
266.56699	8.7
267.09344	148.7
267.15817	54.7
268.06863	98.7
269.22156	160.8
269.26898	12.2
269.65167	23.7
270.11438	41.4
271.20493	379.6
271.23999	361.5
271.63138	53.8
271.90768	157.5
271.95789	13.1
272.78848	122.2
273.05826	253.4
273.18491	179.0
273.21155	53.7
275.06461	19.4
275.20251	206.0
275.27133	67.1
275.29861	50.0
277.17847	95.0
277.21475	729.1
277.272	19.1
278.2157	87.0
278.94125	32.2
279.22937	587.0
279.29581	5.0
279.5379	52.9
279.82162	129.9
280.23343	38.7
281.22244	26.1
282.81708	32.5
283.20447	267.6
283.24289	478.4
283.28961	31.5
284.2056	85.2
285.22107	161.3
285.25198	98.8
285.58417	57.3
287.19736	280.1
287.23813	107.2
287.2684	170.6
287.38531	39.5
287.80402	21.0
287.82172	9.0
288.23489	51.2
289.21634	103.3
289.25174	227.0
289.66748	25.8
290.25818	51.3
291.22955	308.1
291.27466	86.9
293.24582	361.7
295.18991	25.1
295.23175	18.0
295.26764	30.1
296.14069	33.2
297.21579	129.8
297.25241	328.2
297.30878	8.0
298.22562	93.2
299.23578	152.4
299.26834	96.0
300.23685	62.7
301.21649	677.4
301.25192	465.1
301.285	138.4
301.56781	40.6
301.87146	41.5
302.10883	126.9
303.23044	303.0
303.2695	204.6
303.29892	110.0
304.00763	64.1
304.03326	9.0
304.52972	35.9
304.8822	78.6
305.21005	172.1
305.24615	593.3
306.237	43.8
307.017	17.1
307.24686	161.1
307.87653	49.3
308.27295	50.0
309.24634	102.3
311.24014	331.4
311.2735	135.0
312.29269	85.2
313.24762	54.2
314.79965	43.4
315.13107	36.2
315.23242	404.8
315.2634	652.7
315.35132	10.4
315.51892	9.2
315.5575	24.0
315.77344	11.0
316.23273	129.9
316.26843	166.2
317.24973	231.0
317.27716	166.1
317.49991	10.0
319.22003	143.5
319.26291	777.4
319.43704	5.1
320.09686	80.8
320.26938	207.8
321.11737	62.3
321.20941	30.3
321.25089	104.5
321.27802	338.5
321.83133	5.0
322.20889	34.8
323.22302	132.3
323.80347	59.4
325.24985	203.7
325.42465	56.2
326.37918	30.0
326.79349	40.1
327.26566	201.0
327.8002	64.3
328.80066	92.2
329.24612	213.1
329.28168	370.1
329.34448	8.2
331.26184	53.4
331.30066	31.8
333.2395	108.9
333.27759	894.6
333.35782	6.1
333.89804	87.7
334.27994	143.4
335.25873	83.1
335.29367	149.4
335.72397	12.1
336.20029	35.3
337.23279	16.1
338.22638	15.3
339.26389	117.3
341.06363	186.0
341.1228	17.4
341.284	176.0
343.26541	319.9
344.11655	68.0
345.00793	169.3
347.09756	52.4
347.24734	30.4
347.29269	570.7
347.36594	12.2
347.75891	20.2
349.30685	191.7
351.24924	134.1
351.30133	100.0
353.3179	64.1
353.82196	123.0
354.32153	83.4
355.92465	34.0
356.84384	63.9
357.27335	236.3
357.31155	221.9
358.31717	49.1
359.32462	38.2
359.36307	92.9
359.48557	50.7
359.50665	17.2
359.79099	23.9
361.27356	64.8
362.10544	41.1
362.90631	23.2
363.31799	65.1
366.26245	27.8
367.09253	24.2
367.33563	496.5
367.80054	250.8
370.18115	21.1
371.29401	377.4
371.3241	134.8
371.60959	41.1
371.79135	189.1
371.83762	12.1
372.33459	103.0
375.17957	47.2
375.73978	62.5
375.7937	63.5
376.17676	99.5
377.19482	13.1
377.22775	17.2
377.32248	198.4
377.60016	15.1
378.32019	11.6
379.12231	59.0
379.27686	123.0
380.29163	8.2
384.80392	50.2
385.16162	93.5
385.21109	21.5
385.34738	771.1
385.45914	6.0
385.63626	7.3
385.81955	84.3
385.86124	50.0
386.3559	218.2
387.15408	25.6
387.32632	154.2
387.35901	253.2
388.07651	24.8
389.34021	2514.2
389.43793	7.2
389.50494	27.0
389.88586	9.2
389.96054	5.6
390.16391	22.0
390.34219	185.9
391.12802	107.5
391.46185	35.2
393.08148	35.3
393.18848	93.2
393.70923	41.5
393.73306	119.5
394.19382	70.0
395.24118	35.3
395.27277	145.5
395.33078	1283.5
395.50925	18.5
395.72256	49.3
396.20566	97.5
396.33267	231.2
399.83984	8.0
403.06589	21.0
403.1145	102.2
403.26337	117.8
403.35522	7251.3
403.48486	36.0
403.54849	65.2
403.6178	44.0
403.69138	47.2
403.7421	71.0
403.78699	58.0
403.84686	22.8
403.93945	69.8
404.12082	20.0
404.15091	21.4
404.19073	7.0
404.30844	87.7
404.36249	515.7
404.5426	96.4
404.5679	53.1
404.62234	34.4
404.66324	63.0
404.69614	53.1
404.7641	38.3
405.02319	13.4
405.2569	18.5
405.33115	22.0
406.73276	46.4
413.26709	48.0
413.3396	7617.1
413.43219	83.8
413.46106	66.2
413.52203	36.4
413.58539	17.7
413.61807	9.0
413.68329	35.3
413.76917	28.0
413.85403	11.0
413.94601	25.7
414.16626	42.2
414.22198	38.2
414.3429	976.7
414.68237	28.1
416.83887	91.4
417.32999	99.4
417.49417	17.7
418.18854	82.1
418.33914	113.6
419.21854	80.4
419.24234	57.1
421.1507	36.3
421.2157	23.0
422.22952	89.1
425.99683	18.3
429.4418	35.0
431.23788	6.2
431.34995	3145.5
431.43271	82.6
431.60287	6.6
431.64304	20.1
431.80157	5.0
431.83441	110.3
431.90405	61.4
432.04822	50.3
432.11487	39.6
432.2211	90.1
432.30765	19.7
432.35532	825.2
432.43771	6.0
432.70532	30.2
432.92279	22.0
433.32822	46.3
449.31998	384.8
449.3606	6375.1
449.49576	10.1
449.67996	11.1
449.7981	34.5
450.03412	42.2
450.36267	984.6
450.48425	8.1
450.71136	24.9
451.01215	24.4
451.20636	22.8
478.25177	97.4
478.33081	82.8
479.34149	33.3
480.32452	59.8
485.38284	17.3
504.34625	72.1
505.34387	29.1
506.36765	26.4
507.34644	22.5
552.21619	20.5
558.24176	88.2
658.1441	37.1
676.94006	15.1
686.61304	28.3
727.49634	25.1
727.87097	10.3
737.96692	9.8
1035.6947	22.0
1075.29272	20.8
1109.35803	12.1
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009I2M
PEPMASS=449.362999
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 14.0525; sirius atomic difference: 2C, 6H, -1O; buddy atomic difference: 2C, 6H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009I2M
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009I2M
SCANS=2169
ADDUCT=[M+H]+
EXACTMASS=448.355698962402
FORMULA=N/A
SPLASH=splash10-01pk-4987800000-3e1b8a6e7cfb3ed922c0
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
32.95117	39.5
38.96346	223.2
40.19046	75.2
41.03925	143.6
43.05423	517.0
44.34216	15.9
45.03303	179.2
45.05924	7.2
55.05369	84.2
57.06927	975.2
57.36344	69.2
57.37886	7.8
57.39125	40.0
61.02776	89.1
67.05408	740.4
67.09621	10.0
67.25867	37.1
69.06904	604.3
69.10789	7.1
71.08543	765.7
76.56192	19.2
77.0363	103.0
79.05403	271.6
79.09782	8.0
81.06977	510.7
81.10522	5.1
83.08418	852.8
85.06553	510.4
85.10152	731.6
87.04431	73.3
93.06744	205.1
93.59754	48.2
94.07193	165.4
95.0854	848.8
97.06245	123.0
97.09961	695.4
99.07996	1330.5
105.07025	602.0
105.11089	17.0
105.37155	33.2
107.08392	472.9
107.12438	13.0
107.30082	19.0
107.33997	28.1
109.10024	759.9
111.11475	321.0
113.05592	54.8
113.09901	60.7
117.07032	37.5
117.74885	74.3
119.0844	749.5
119.13765	11.0
121.06399	89.3
121.09988	802.8
121.14259	19.0
121.35703	23.4
121.67904	33.1
122.71	61.0
123.07957	23.3
123.11533	932.7
123.15112	21.8
123.16857	10.0
123.54319	48.3
124.7711	34.0
124.98943	91.3
127.07272	118.4
127.11089	387.7
127.15581	5.1
129.07339	122.0
131.08357	62.0
133.10118	101.5
134.06703	141.2
134.10687	7.0
135.11653	920.2
135.16809	16.0
135.66579	8.1
137.09644	82.2
137.13144	714.9
139.07309	189.6
139.11011	397.0
139.50841	26.1
139.98967	101.7
140.0304	5.1
141.12604	376.0
145.10143	436.5
145.76268	15.2
147.08032	225.1
147.11594	164.3
149.0569	73.1
149.13168	632.8
149.17612	15.1
149.4213	7.0
151.09332	21.1
151.11446	308.6
151.14714	442.8
151.19907	17.0
153.01414	83.3
153.08946	380.1
153.12401	57.2
155.01675	162.5
155.05054	8.2
155.07091	8.2
155.10335	198.3
155.14258	119.3
156.10237	44.3
156.97568	123.0
157.08417	50.7
157.09697	59.2
157.33876	16.4
159.09032	73.1
159.11595	370.1
159.51198	5.0
161.09129	236.7
161.13293	461.3
162.13797	164.2
162.30234	29.0
163.10718	40.8
163.14516	583.1
163.19609	14.4
164.14809	38.3
165.01555	24.4
165.16394	122.3
166.08629	57.6
167.03398	119.6
167.10329	104.5
167.14349	84.5
169.08211	247.2
169.13133	8.0
170.9955	350.6
171.11639	337.1
171.51439	52.9
171.54993	22.1
173.13309	306.6
175.10895	295.9
175.14935	509.0
177.12573	154.8
177.16229	284.5
177.55956	20.8
179.0314	27.6
179.10403	129.4
179.14163	231.1
181.01884	10.3
181.09966	102.2
181.12593	74.8
181.15083	106.4
181.46565	52.9
182.12808	65.8
183.11325	155.0
184.07172	264.9
185.12788	142.8
185.16122	8.3
187.00038	49.1
187.04369	53.9
187.14638	147.8
188.14877	80.3
189.08948	113.1
189.12344	180.4
189.16306	787.9
191.14207	450.1
191.17484	260.6
193.02586	11.0
193.14722	56.4
193.19362	106.5
193.56339	28.9
193.84177	47.2
195.06686	52.1
195.13161	121.6
195.17615	78.6
197.01332	99.2
197.02943	75.1
199.00554	12.9
199.11089	115.2
199.13853	124.4
199.16678	77.4
199.54945	12.4
201.16159	554.9
201.48964	12.2
201.91013	14.9
203.10602	207.6
203.14038	173.5
203.17957	59.0
203.22104	6.0
204.18889	49.0
205.15594	251.9
205.19543	287.6
205.50337	21.1
206.05162	17.2
207.13618	346.6
207.16953	212.4
207.24138	5.0
207.52734	13.2
209.12296	147.3
209.14442	96.6
209.20848	9.0
209.83224	15.5
210.11485	37.1
210.19299	21.5
211.0222	12.1
211.15959	30.0
211.53882	13.1
212.14372	94.6
213.12778	153.1
213.16418	105.3
215.17868	153.1
216.17683	15.6
217.1573	76.5
217.19328	143.0
219.07521	40.5
219.17699	40.0
219.20984	188.4
221.14963	58.9
221.22592	40.7
221.63361	186.0
222.23204	66.1
223.16568	78.0
223.20581	57.8
225.04175	193.1
227.05684	229.7
227.1312	5.1
227.17908	311.3
228.17538	46.0
229.15474	117.9
229.19362	529.8
229.23601	20.7
229.69075	13.3
230.20317	79.2
231.17009	306.2
231.21089	40.0
231.23251	14.0
233.03372	42.3
233.08731	119.5
233.15102	82.6
233.19164	110.4
233.22484	160.0
235.20128	14.3
236.17754	214.0
236.23996	8.3
237.16521	119.6
237.18385	120.2
239.1367	151.1
239.17294	334.6
240.09868	77.2
240.24471	21.2
241.1563	55.3
241.19748	492.2
242.20145	80.7
243.20773	79.3
244.2011	50.2
244.99838	34.5
245.15901	305.5
245.18826	96.2
245.22443	143.2
247.16705	39.2
247.20509	138.0
247.23459	102.8
248.20387	111.4
248.23895	13.1
249.03116	107.6
249.12759	65.2
249.18422	243.1
249.21571	192.3
251.06047	33.4
251.16064	98.6
251.18021	50.5
252.19775	152.2
253.1929	130.6
254.19556	27.3
255.21028	146.8
257.16989	91.0
257.22467	414.0
257.68552	33.3
259.16461	81.4
259.20462	509.9
259.24176	326.1
261.21802	78.9
263.06308	197.8
263.16391	371.4
263.19608	254.2
263.23428	53.7
263.67065	34.1
264.16211	15.2
264.23947	141.6
265.06815	118.3
265.1926	94.7
267.17801	59.1
267.21173	25.0
269.22513	208.7
270.18741	66.4
270.20468	21.2
271.16779	80.3
271.20502	138.1
271.24344	377.3
272.25021	92.8
273.18066	135.0
273.21994	92.4
273.25024	44.8
273.63892	15.3
275.19971	86.5
275.24338	102.9
275.27444	104.8
276.2027	157.3
277.17795	57.1
277.21222	412.2
277.76804	30.0
278.07001	73.8
279.10278	40.6
279.22763	237.3
279.78278	31.0
279.82455	94.1
281.10431	220.9
281.168	277.3
281.233	48.1
282.10263	22.2
282.22702	28.3
282.25516	153.0
283.10583	53.5
283.21597	66.4
283.2431	145.3
283.45349	34.2
284.1214	8.1
285.05469	46.3
285.22354	32.4
285.25983	70.1
287.19736	269.5
287.23425	562.3
287.26328	154.2
287.67932	34.9
289.21606	206.2
289.25348	176.8
291.22928	270.4
291.27121	196.2
292.22833	224.4
293.22009	44.0
293.24734	332.9
294.2518	38.7
294.64148	70.0
295.1828	15.1
295.23352	292.3
295.29755	7.3
297.22159	105.7
297.25278	316.2
298.15338	9.0
299.19839	248.3
299.23621	664.7
299.27164	154.0
300.09857	54.1
300.27081	156.2
301.21466	160.6
301.24228	55.6
301.84229	70.6
301.8869	5.0
302.22107	146.0
303.19611	34.5
303.22522	167.1
303.26459	144.9
303.40869	15.4
303.70938	16.2
304.22183	107.7
305.20667	179.6
305.2478	891.7
305.33557	9.3
307.24011	325.5
307.26291	419.2
308.25946	96.0
309.1478	52.7
311.22809	41.3
311.2673	73.0
312.24088	161.9
313.25607	169.5
315.228	121.6
315.27026	380.5
315.33948	32.0
315.66068	21.0
316.15515	5.1
316.23233	114.9
316.27716	232.4
316.34708	12.1
317.15207	64.2
317.24496	1053.0
317.28253	233.0
317.36206	11.0
317.44879	48.0
317.52313	27.0
317.98993	29.4
318.24774	281.6
319.12036	186.5
319.21909	172.6
319.26163	136.3
321.23508	134.6
321.25076	89.2
325.24854	104.5
327.26669	99.7
329.21249	127.2
329.24548	531.7
329.28021	246.1
329.33029	13.0
329.82056	54.5
331.22079	81.6
331.24969	152.8
331.69482	21.7
331.86578	30.0
333.24423	324.6
333.27731	472.6
333.34412	6.1
333.51065	10.9
333.58484	17.2
335.25742	44.3
335.28647	141.4
337.5152	19.0
339.2872	47.0
341.27744	250.2
341.37222	9.0
343.26254	173.8
345.27112	89.6
345.3136	42.2
347.25378	194.3
347.2894	150.1
347.75546	65.4
348.29318	20.7
349.2518	104.0
351.22794	29.0
351.29007	30.1
353.323	68.0
354.47778	22.1
355.29968	67.2
357.276	115.0
357.29578	87.1
359.32916	142.6
361.26758	357.3
363.24921	31.0
367.30011	130.0
367.33719	35.3
369.353	114.2
371.28888	89.7
371.32724	158.0
373.3056	146.5
374.30194	85.3
374.6713	9.1
377.28082	48.4
377.32413	312.8
377.88791	46.9
379.14062	17.4
380.12503	71.6
383.32922	192.1
383.41858	5.0
385.30032	20.6
385.34064	431.2
385.40952	16.0
387.3255	148.1
387.54831	7.1
387.56616	19.8
387.71417	25.1
389.09857	41.0
389.29834	124.1
389.33987	2242.0
389.4137	18.2
390.18265	42.2
390.34866	326.2
390.38062	129.6
390.87677	12.0
393.07996	24.3
395.24661	61.6
395.2886	281.9
395.32904	1153.8
395.70575	25.4
395.89038	50.3
396.1506	18.4
396.24545	52.3
396.34045	194.8
396.72876	32.0
401.33585	19.3
402.32611	46.8
403.23242	47.7
403.35422	1720.0
403.85336	50.8
404.36145	150.2
405.28732	49.0
405.33582	43.6
405.37924	27.2
405.75992	13.5
413.33966	5532.8
413.50681	26.6
414.02106	25.4
414.31403	53.5
414.34503	584.6
414.83585	26.5
416.12561	14.1
417.32553	13.3
421.37009	27.1
429.20496	106.3
431.26666	152.1
431.35092	6155.9
431.56833	31.0
431.67181	21.6
431.82166	22.0
431.96576	10.0
432.21484	91.8
432.34955	520.4
432.41083	23.6
432.45258	9.6
432.83548	22.4
433.23877	34.0
435.26447	83.7
447.20285	237.8
449.16177	75.0
449.22305	422.1
449.27554	101.2
449.32397	2134.7
449.35773	2660.1
449.54578	11.6
449.74435	10.0
449.81631	20.3
449.86237	18.1
449.90698	75.8
449.92889	51.0
449.99515	18.2
450.23862	77.7
450.32324	235.7
450.37045	319.7
451.19119	65.2
451.64908	24.1
451.6752	7.0
473.29111	91.9
493.34988	72.3
578.27563	56.1
715.49011	24.3
878.32434	31.8
919.19189	23.1
1017.84637	12.6
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009I2N
PEPMASS=449.363192
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 14.0527; sirius atomic difference: 2C, 6H, -1O; buddy atomic difference: 2C, 6H, -1O); potential ISF/adduct/isotope [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009I2N
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009I2N
SCANS=2170
ADDUCT=[M+H]+
EXACTMASS=448.355892044772
FORMULA=N/A
SPLASH=splash10-0gwk-5966800000-16ed945d1db58c96d048
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
43.01863	265.9
43.0551	834.4
43.07683	25.6
45.03367	338.0
55.01849	44.9
55.05436	155.8
55.13806	19.2
57.07023	1264.0
57.41125	77.0
67.05464	1293.1
69.06909	374.6
71.08517	343.0
71.1146	14.1
73.04787	79.2
73.20012	52.0
74.09561	75.2
77.30269	12.7
79.0537	342.0
79.07973	24.1
81.0693	497.2
81.09682	19.1
81.1089	10.0
81.38474	12.1
83.08634	392.8
85.06227	86.8
85.10119	2951.3
86.10447	240.3
89.05888	92.1
91.05427	274.4
93.0697	288.8
93.10542	5.6
93.12478	16.0
93.15446	8.1
95.08583	1753.3
95.33527	40.3
95.39645	18.4
96.09053	28.3
97.06368	154.5
97.10172	231.1
99.08034	355.6
101.04129	19.2
104.39305	11.6
105.06928	322.0
105.4446	26.0
105.64755	48.0
107.08693	63.6
107.12342	32.3
107.27052	16.2
107.28782	25.6
109.06188	81.8
109.10132	1290.3
109.14052	36.2
110.10457	71.2
111.07986	308.2
111.11654	32.1
113.00079	141.4
113.0955	2190.4
113.19089	40.0
113.2572	26.4
113.33863	52.0
115.07495	119.4
117.06746	37.0
118.94273	101.6
119.08441	368.5
119.11446	11.7
119.45739	10.1
119.95537	49.5
121.06387	171.5
121.10072	612.1
121.14328	35.0
121.5076	18.0
122.92319	20.5
123.07926	221.4
123.11626	572.3
123.16491	13.1
124.1214	132.9
124.80677	21.0
124.978	101.1
125.05554	32.0
125.0964	348.9
125.41768	49.1
125.4364	36.8
127.07026	13.0
127.11082	76.7
128.1427	25.0
129.12541	154.1
130.27702	28.0
131.04724	59.1
131.08557	316.9
131.13248	9.0
131.51465	13.1
133.09999	225.0
133.35959	19.0
133.85039	12.1
133.97928	70.4
135.08063	129.9
135.11508	620.1
137.05746	46.4
137.09802	121.1
137.13277	770.0
138.13231	17.3
139.11156	238.0
139.15492	8.4
140.07642	35.6
140.98048	57.1
143.08217	115.2
143.14041	83.8
145.09982	150.8
147.07867	390.4
147.11546	362.1
149.06143	52.2
149.09326	482.0
149.13048	629.8
149.18198	12.8
149.55026	37.4
151.14975	411.8
151.19568	16.1
152.15027	141.5
153.08986	240.5
153.12621	100.1
153.70789	39.5
155.17979	80.1
157.11777	205.2
157.15451	10.1
159.11378	50.7
161.09523	407.8
161.13065	396.4
162.13382	234.6
163.11276	577.4
163.14798	287.0
163.55241	23.0
165.12628	52.1
165.16098	197.9
166.05968	89.4
167.06981	58.1
167.10403	97.4
167.1414	151.8
167.18811	8.1
169.10161	189.2
169.12059	204.1
169.15399	19.3
170.08392	7.6
171.07777	46.1
171.11473	152.5
172.12038	114.2
173.10559	138.9
173.13153	499.0
175.1111	59.5
175.14777	399.0
175.41937	18.8
177.12437	145.6
177.16881	97.5
179.17621	89.1
181.09717	10.0
181.1226	139.3
184.07198	430.1
184.15883	5.0
185.00801	86.8
185.13051	323.1
187.11073	52.0
187.14516	240.8
187.401	40.0
188.14915	34.1
188.89894	25.6
189.16284	406.6
189.20482	11.0
191.13905	280.9
191.17741	141.1
191.87859	8.0
193.11975	81.8
193.19191	129.1
193.96515	59.1
195.11732	51.4
196.17516	22.3
199.14767	41.2
200.11015	78.4
201.12492	151.9
201.162	313.8
201.2142	5.0
201.91531	22.6
202.16988	11.9
203.10434	111.8
203.14159	85.9
203.17288	121.2
203.22198	8.0
205.15733	248.4
205.1908	38.0
205.33934	13.0
205.76314	11.1
207.1378	160.1
207.17062	177.2
207.20764	49.6
209.15036	301.4
210.15111	72.0
211.14682	235.6
211.18169	16.1
211.9852	47.2
212.06107	49.5
212.7402	38.0
213.16119	84.1
214.17293	47.0
217.15836	160.3
217.1958	361.3
217.2509	5.1
217.44762	23.1
219.17404	244.2
219.21022	175.0
220.05533	66.1
220.14293	46.1
221.09891	66.7
221.15572	87.0
221.22931	148.2
223.14087	73.0
223.16776	565.7
223.22372	17.1
227.17761	63.6
227.58986	24.9
229.15805	49.7
229.19035	48.4
229.21776	16.0
231.17142	123.8
231.21178	175.9
231.25993	9.1
231.8419	18.1
233.14626	34.0
233.19398	161.4
233.22456	157.8
235.13327	79.3
235.16306	15.2
235.20929	155.9
237.16177	42.0
237.18568	217.4
241.18997	21.0
243.17561	46.4
243.21066	82.0
245.15085	209.4
245.18597	79.9
245.22241	101.4
245.3011	18.1
245.78067	13.4
246.03156	19.7
247.16962	207.7
247.24878	28.3
248.44296	40.1
251.16399	70.0
251.19931	163.0
251.2368	143.9
252.23433	19.8
255.17499	134.9
255.20973	125.5
255.911	15.4
256.35416	18.1
257.12875	22.8
257.19	21.0
257.22839	123.6
259.17426	8.2
259.20532	158.4
259.23697	40.8
259.57748	66.1
259.78986	27.1
260.16614	149.1
260.36264	44.0
261.18909	124.3
261.2207	286.4
261.2547	192.2
261.72177	8.3
261.84747	13.4
263.07364	40.1
263.16946	31.8
263.19888	97.8
263.23505	181.9
264.20206	68.3
265.21799	124.1
266.11536	36.8
267.11636	48.8
267.19455	19.2
269.1843	63.9
269.21384	42.7
271.23737	162.4
273.18008	195.2
273.25287	265.0
275.22931	93.6
275.26523	27.0
275.28448	18.0
277.17426	179.8
277.21368	191.1
277.24673	245.5
277.34042	7.0
277.63007	49.4
277.66574	5.3
277.83301	16.1
278.25339	162.6
279.23056	828.1
280.17966	23.0
280.20874	35.4
280.23877	51.5
280.29608	24.7
283.20795	174.3
283.24365	246.3
285.22089	164.6
286.03333	47.7
287.19955	125.5
287.23929	104.4
287.26773	187.0
289.21674	367.1
289.25034	263.6
289.29095	78.3
291.18823	54.0
291.2316	210.5
291.2677	1012.7
291.45538	42.0
291.50909	29.6
292.0444	5.3
292.27316	216.2
292.63232	74.5
293.17419	28.3
293.21576	99.1
293.24973	365.2
293.32254	11.0
294.24796	93.7
295.08136	77.3
295.2439	28.4
295.81152	53.0
296.26663	46.1
297.22098	147.7
297.25879	339.9
299.23651	104.1
299.52692	12.1
301.21243	161.7
301.25659	259.4
301.69339	32.9
301.77139	51.5
303.14136	62.0
303.23267	136.2
303.26901	33.2
303.31082	19.1
304.0502	42.4
304.23059	151.3
304.30466	6.1
305.21545	118.2
305.24802	417.6
305.32358	6.3
305.77072	25.2
306.01761	24.4
307.09103	21.6
307.2182	47.2
307.26389	1192.7
307.69321	37.9
307.83353	16.4
309.0921	17.1
309.19791	149.5
309.29349	16.1
311.23383	27.3
314.29184	10.1
315.18747	120.4
315.228	165.8
315.26935	147.6
318.0882	79.2
318.24283	78.4
318.27957	12.6
319.22516	97.1
319.26422	532.8
319.72812	17.4
320.22852	60.8
320.80627	26.5
321.23471	29.0
321.28067	117.9
323.21353	29.1
323.24649	54.1
325.21759	28.3
325.95831	139.1
329.22406	344.2
329.24124	256.1
329.27911	190.7
329.32639	20.1
329.87601	109.1
330.79797	138.9
331.22763	24.0
331.25687	111.9
331.30313	53.3
331.49542	9.8
333.19888	11.0
333.23911	214.8
333.27295	208.9
333.31253	127.7
333.94833	19.2
334.23956	52.0
334.29327	81.9
335.02957	26.0
337.17923	142.0
337.25595	11.9
339.2608	61.8
341.05908	58.6
343.26401	309.0
343.33493	37.5
344.00662	15.0
344.18872	99.5
347.25125	268.8
347.29056	206.0
348.16495	60.8
348.43289	32.2
349.3103	122.0
352.91367	45.4
353.3183	345.6
353.80252	44.1
356.18454	48.1
357.03406	37.0
357.27802	26.9
357.35275	72.9
358.27295	32.7
359.15115	135.9
359.25195	26.5
359.2854	71.5
359.45627	25.4
361.28342	58.2
362.2717	88.3
363.29459	90.2
363.82855	47.6
364.00668	13.0
365.32819	24.1
367.19449	164.1
367.33539	198.6
367.80521	311.2
368.25122	37.8
369.30844	173.7
369.54776	21.1
371.32898	203.5
373.31409	88.0
374.19403	50.9
375.27365	34.5
375.2991	8.1
375.35083	54.1
377.16254	91.5
377.20132	6.1
377.26654	21.7
377.34552	56.0
379.28384	47.1
381.92352	28.5
383.28632	75.2
384.10867	71.4
385.31396	43.4
385.34375	992.4
385.41794	7.0
385.7457	47.4
385.81885	69.8
386.08044	28.8
386.30685	66.0
386.34515	203.4
386.40622	17.9
387.3284	171.0
387.34738	76.1
389.34183	1680.6
389.41528	13.0
390.15894	38.7
390.27356	16.2
390.34229	205.4
391.28009	151.8
393.28857	42.4
395.29178	59.9
395.32504	686.2
395.81082	27.8
396.3403	105.2
396.76022	30.5
397.28787	35.2
397.37668	59.7
399.31497	61.0
399.8215	64.1
399.85641	74.6
400.2222	16.1
400.48642	27.3
401.00159	112.1
401.33954	128.4
402.15253	126.3
403.2262	30.0
403.27509	38.0
403.35544	3428.5
403.57996	45.9
403.62479	81.2
403.70175	6.2
403.77719	42.9
403.97375	28.3
404.1691	81.3
404.3587	385.7
404.40253	102.5
404.4393	19.4
404.93179	8.1
405.24188	256.8
405.30521	45.7
405.36841	86.8
406.16443	27.2
406.37091	82.9
407.16782	43.8
407.35315	66.5
408.10812	44.0
408.26389	96.9
411.3179	21.1
412.84988	42.7
413.23221	97.2
413.29611	127.1
413.34134	3618.6
413.43436	27.1
413.48764	44.6
413.62741	64.1
413.77594	25.0
413.84668	10.0
413.89005	62.0
414.03967	94.8
414.12881	13.4
414.19427	64.2
414.34518	341.4
414.41565	18.4
415.31546	23.3
417.29257	53.0
418.1698	25.2
421.36176	127.6
422.37244	21.0
431.27258	90.6
431.3508	3564.0
431.44601	51.3
431.60617	31.0
431.63605	22.9
431.93857	7.0
432.09036	25.3
432.19904	32.3
432.35483	332.6
433.96463	21.2
434.8331	17.0
437.12894	14.0
448.76587	34.2
449.05972	33.8
449.22632	289.9
449.25131	236.0
449.29047	196.8
449.3595	4184.4
449.60703	32.8
449.65793	19.8
449.78381	109.3
449.8349	6.1
449.94177	20.7
450.00421	82.0
450.09256	11.0
450.22018	71.6
450.28693	9.8
450.36044	409.6
450.95679	24.1
451.04507	22.2
451.14114	25.2
451.28738	20.2
478.31638	53.8
479.34076	27.8
490.91452	22.4
514.3255	33.0
515.22437	53.1
523.22241	95.6
534.2251	71.8
568.08514	77.4
613.33777	135.1
629.09766	51.1
629.59149	111.2
693.45685	49.9
800.06012	58.5
861.03363	28.9
902.66351	97.3
909.05951	11.2
943.10278	21.0
977.25	30.0
1108.4425	26.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009I2O
PEPMASS=449.363358
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 14.0529; sirius atomic difference: 2C, 6H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009I2O
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009I2O
SCANS=2171
ADDUCT=[M+H]+
EXACTMASS=448.356057543945
FORMULA=N/A
SPLASH=splash10-0gx1-4887900000-1bbffb151310bbcbb838
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
43.05434	383.2
55.01815	122.5
55.05333	240.6
57.03408	119.0
57.06955	994.5
57.1048	14.0
57.34258	40.3
57.67364	18.3
58.95915	28.1
67.05433	577.1
67.09937	15.6
67.25052	10.3
67.36462	34.0
69.06949	407.9
71.0443	49.0
71.08683	216.1
71.56095	46.8
79.05404	70.9
81.07036	1242.8
81.10764	15.3
81.3313	28.0
83.08463	177.1
85.10063	230.0
86.09611	187.9
87.0419	71.0
89.01591	27.8
93.06683	138.5
95.04895	188.1
95.08465	716.0
96.0872	135.5
97.06466	206.0
97.09967	687.2
99.07979	33.5
105.06959	51.1
105.37206	24.0
107.08443	46.2
109.10048	572.3
111.08121	60.8
111.11337	36.2
113.09532	100.9
115.0368	109.0
115.05287	44.9
115.10995	90.1
117.07208	110.4
117.44488	29.3
117.65865	36.1
117.9579	188.1
119.08538	1024.9
121.10001	227.8
121.12546	14.2
122.1049	117.3
123.11545	326.6
123.1571	5.2
124.11885	73.8
125.09635	347.5
125.13036	93.1
127.076	147.0
129.06978	120.0
131.08403	461.7
131.12785	19.2
133.09848	255.0
133.14262	11.0
135.0802	71.4
135.11475	467.6
135.21313	13.1
135.59351	42.0
137.09677	310.5
137.13347	612.6
139.07344	63.2
139.11369	171.0
139.39384	22.2
141.86406	9.1
143.08424	196.0
145.10143	298.9
145.14096	7.1
149.13188	195.9
150.22142	15.7
151.11281	138.8
151.15179	33.3
151.33383	25.2
153.01865	95.8
153.12749	236.9
154.09157	37.8
155.0845	187.4
159.08215	43.1
159.11391	130.4
161.05937	88.4
161.13165	645.9
163.1115	145.7
163.14648	247.2
163.28104	15.0
165.12665	97.9
165.1662	40.5
165.76007	98.2
166.04007	16.2
166.37907	27.2
167.10336	90.0
168.45555	34.2
169.08165	381.6
171.1145	128.7
173.11749	39.6
173.13116	28.4
175.14661	573.6
175.45329	18.4
175.61841	54.3
175.69327	67.6
176.14996	73.1
177.08798	10.5
177.12975	11.2
177.16544	175.6
177.21304	11.4
177.34767	54.7
177.78729	84.0
179.14224	133.5
179.17686	82.0
181.09625	70.6
184.07381	70.0
187.14584	235.8
188.03712	93.0
188.14996	98.0
189.12877	99.0
189.16374	328.1
191.14366	100.7
191.17819	267.7
191.21898	19.0
192.1434	17.4
192.95587	62.7
193.01688	32.9
195.11957	54.1
197.03311	14.0
199.14784	193.1
199.16904	146.9
199.46593	44.2
200.14746	93.8
201.16116	119.5
203.13771	56.6
203.17888	135.4
203.22423	5.4
203.33578	35.5
205.16122	106.9
205.19742	265.8
207.14198	46.1
207.20879	82.3
209.41809	6.2
211.13951	140.1
213.16277	156.0
215.18265	228.6
217.12297	317.0
217.15463	133.0
217.19762	149.2
218.0027	117.2
219.13571	123.1
219.17545	55.3
219.48276	28.4
221.11417	30.5
221.1555	33.6
221.23267	30.0
223.14552	35.1
223.1689	142.5
224.06975	29.6
224.16486	22.3
225.1537	34.9
227.13722	14.0
228.17613	19.0
229.14984	78.0
229.1953	356.3
231.13257	38.1
231.1749	42.1
231.21082	47.4
233.18697	16.9
233.22319	262.3
233.27345	21.0
234.74559	24.9
235.16518	143.8
235.45085	10.0
235.74977	29.5
237.18163	169.0
238.01915	6.0
239.09875	9.0
239.17476	34.0
240.18074	24.2
241.15765	53.2
241.19057	136.0
241.40038	21.0
243.11241	96.6
244.21838	13.6
245.15439	147.7
245.18556	128.7
245.22667	129.2
247.20251	212.1
247.23303	31.0
248.16513	107.9
248.20143	12.0
249.15063	328.0
249.1788	128.0
249.21355	100.4
250.15256	140.7
251.05722	93.4
251.19461	102.6
253.08614	84.8
253.17337	11.1
255.17387	16.5
255.20303	197.6
256.17368	91.9
256.21469	15.0
257.14517	10.1
257.19077	88.7
259.16632	77.5
259.20081	24.0
259.2413	161.0
259.64948	13.1
260.18771	23.6
261.25604	267.0
262.0629	51.3
263.19962	311.5
263.58679	20.0
265.21616	427.2
266.21298	92.1
269.09235	12.7
270.7991	89.7
270.89185	60.1
271.24167	171.0
272.12372	44.7
272.24994	40.3
273.21472	31.0
273.25586	221.1
273.73181	9.1
273.88516	6.1
273.96829	14.0
275.23627	26.0
276.28671	124.2
277.2128	471.3
277.28513	30.5
279.23416	500.2
280.23752	51.1
281.246	91.8
283.23962	249.0
285.25958	91.6
285.29578	8.2
285.79272	244.6
287.23376	83.3
287.27161	659.8
287.33768	16.0
287.8833	28.1
288.03912	14.1
288.87228	119.0
289.24615	40.7
291.23203	172.8
291.26608	185.8
291.30075	49.1
291.41568	14.3
292.1055	89.7
292.15604	8.1
292.19653	140.9
293.07809	31.3
293.18631	32.8
295.09583	51.3
297.21362	102.1
299.23096	24.3
300.24313	131.9
301.21841	134.2
301.24295	57.0
303.233	72.3
303.26401	165.0
304.88568	63.8
305.24692	379.0
305.31238	16.2
307.21115	30.7
307.25879	37.9
307.75998	15.1
311.23187	22.8
311.71378	38.4
311.78119	18.1
313.25595	69.3
314.76706	69.4
314.79929	78.6
315.23441	149.8
315.26291	180.9
316.60767	73.0
317.10971	90.2
317.28882	84.1
319.26129	632.7
320.22784	116.3
320.26578	189.4
321.27838	81.0
322.23236	25.0
324.24728	61.9
325.24924	131.4
325.78787	73.1
328.13333	25.0
329.00085	23.0
329.24396	163.9
329.28021	153.4
329.32092	126.1
329.36896	9.2
330.15756	39.3
330.28476	122.3
330.9805	28.2
331.26758	127.0
332.12671	41.0
333.24429	70.9
333.27231	345.9
333.38916	50.9
334.2453	83.5
335.61508	18.1
337.233	84.6
342.20267	34.1
343.26227	311.7
345.22717	115.2
347.29776	143.1
347.32596	78.5
349.19638	11.2
353.31992	84.7
355.29694	160.7
355.35931	12.1
355.79968	82.6
357.336	26.1
360.1691	83.8
361.28192	53.6
366.66226	41.6
367.30087	64.7
367.33273	347.1
367.49457	8.9
367.7995	104.0
368.64172	35.6
369.22354	146.8
369.27203	13.3
369.31693	262.6
369.3515	159.5
369.79367	150.9
369.86142	6.0
371.32971	491.4
371.62936	28.1
372.33478	27.4
375.11685	9.0
375.3324	8.1
376.16956	62.3
377.09949	25.2
377.34143	33.5
378.23154	101.1
378.27557	20.4
385.3089	156.0
385.3446	602.4
385.65677	36.6
386.3053	34.0
386.90726	17.2
387.22644	55.3
387.32617	250.6
387.35825	261.2
387.44785	7.0
389.18939	29.8
389.30054	67.5
389.34027	1478.1
389.53845	7.0
390.34238	165.0
390.62115	5.0
395.32901	504.1
397.31134	12.6
398.78983	37.5
399.8252	48.0
400.33304	8.2
401.32217	90.8
401.3642	12.1
402.24237	57.5
402.38129	10.0
403.13455	10.0
403.35574	2304.8
403.6449	11.1
403.74115	12.2
403.80109	117.1
403.93375	22.4
404.04971	31.6
404.16248	46.8
404.31638	54.2
404.36127	382.8
404.64462	15.4
404.79642	17.7
405.2598	66.2
405.36499	56.1
407.26828	79.0
407.34909	33.4
408.24002	69.3
408.25928	23.4
409.13483	50.3
410.64783	16.3
413.34048	2610.4
413.43604	11.0
413.52798	48.0
413.77692	24.7
414.34256	212.4
414.59653	44.8
414.6532	37.0
415.31854	135.2
417.33301	100.5
418.21216	19.9
420.28824	20.0
421.3511	70.8
431.22604	170.4
431.26984	256.4
431.34952	3167.6
431.42502	46.2
431.53607	10.0
431.69974	18.4
431.77917	14.1
431.96445	19.0
432.2363	79.7
432.35873	327.8
446.22745	26.5
449.13824	133.2
449.19772	132.0
449.2254	141.5
449.28784	112.4
449.35883	1654.0
449.75308	14.1
449.87469	11.6
450.28613	53.6
450.36725	208.4
452.73715	75.1
474.8598	26.4
478.32373	52.4
520.25525	18.8
522.96692	62.7
526.31982	112.3
552.28894	80.0
579.53174	50.1
671.49408	32.4
675.34753	51.0
729.78564	5.0
765.00623	35.0
812.4978	13.8
955.97308	204.1
956.06586	13.3
980.80719	20.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009I2P
PEPMASS=449.363471
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 14.053; sirius atomic difference: 2C, 6H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009I2P
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009I2P
SCANS=2172
ADDUCT=[M+H]+
EXACTMASS=448.35617089495
FORMULA=N/A
SPLASH=splash10-02ai-4897700000-bfc7c08d3591058acdb8
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
41.03942	25.1
43.05396	152.6
45.03344	101.0
55.05381	118.8
56.05709	144.9
57.07072	212.9
67.05408	588.0
68.23227	50.7
69.06961	926.1
69.10175	17.8
71.04703	33.5
71.08479	177.6
81.07006	1225.2
81.1053	24.8
82.07009	16.7
83.08566	620.0
83.12619	8.1
85.0647	105.3
85.09971	22.1
89.0585	266.2
91.05341	146.7
93.06958	345.8
93.30465	11.2
93.37582	11.3
95.08553	483.2
97.06444	122.0
97.09345	71.0
97.16715	43.1
99.07967	301.5
99.11359	7.0
105.06939	448.4
105.10811	10.2
107.08607	301.0
107.12468	16.1
109.10161	351.0
110.06626	111.3
111.07784	158.4
111.1022	9.1
111.11684	110.4
111.14803	6.6
119.08541	164.8
121.06275	86.5
121.07429	27.0
121.10192	101.3
123.07856	115.6
123.11839	12.4
125.0576	275.2
125.23454	29.1
127.07346	102.5
129.05411	173.2
129.08884	47.2
131.08559	212.0
133.10051	347.7
133.1424	13.1
135.11635	185.1
137.06146	172.6
137.09413	282.2
137.13257	231.0
137.98643	21.0
139.10936	279.8
139.14641	11.3
141.12785	140.1
141.31346	7.1
141.43748	43.7
141.58752	24.9
143.08318	79.2
145.06247	131.2
145.34351	10.3
147.11494	287.7
149.09543	118.0
150.72847	25.9
151.11015	109.3
151.14503	130.3
151.47885	18.3
157.0847	44.7
157.89104	72.3
159.08186	128.2
159.11397	234.5
159.1611	10.3
161.09578	66.2
161.1315	387.7
163.1138	23.3
163.1512	69.0
165.12575	253.3
165.16132	37.5
165.94067	59.4
168.05748	102.0
169.08316	174.7
171.11472	138.0
171.34537	29.6
171.42702	31.1
172.1176	179.4
173.13434	132.2
173.61522	27.0
175.11234	498.5
175.14766	409.0
175.46672	9.2
175.84004	7.1
176.14699	226.0
177.12578	99.3
177.16377	154.8
177.44937	54.8
179.13409	25.9
179.17946	270.6
179.23526	7.4
181.0948	110.3
181.19037	37.3
183.12065	90.0
185.09515	66.9
185.13171	32.5
187.11182	142.9
187.14793	140.1
188.15089	140.6
189.16504	247.2
191.13527	166.0
191.18011	39.1
193.11789	25.1
193.48093	30.6
193.74664	27.1
195.13242	110.6
197.1209	178.0
199.14622	145.9
200.15642	63.9
201.16483	67.4
203.10889	412.0
203.14217	350.4
204.15291	94.0
205.11591	87.8
205.15707	74.6
207.19295	86.0
207.20869	110.2
209.15404	125.2
211.14476	175.0
217.11368	47.0
217.1967	167.2
221.13165	74.5
221.15051	183.0
221.18677	101.4
221.23068	69.2
223.16908	107.6
224.15253	36.9
231.13733	68.0
231.16933	80.3
231.20616	366.2
231.27203	6.8
232.05415	106.5
232.1705	50.0
232.21178	29.1
233.1888	345.7
233.22418	183.7
233.28882	8.0
235.1371	32.5
235.16588	195.4
235.20441	18.3
237.18629	285.7
239.99017	21.3
241.03406	153.9
242.12965	34.3
243.16431	42.0
243.20758	81.0
244.01122	30.3
245.19043	176.6
245.2243	136.2
247.70245	26.2
247.74767	50.5
248.20993	67.4
249.18234	84.0
249.21611	108.2
250.18367	142.2
250.22667	9.1
251.19566	89.0
251.23955	108.3
253.09094	140.0
253.2003	42.2
255.16867	43.4
255.20807	149.7
257.15082	162.9
257.21777	109.5
258.18848	67.2
259.0755	34.7
260.20432	201.0
261.18268	12.0
261.22015	38.0
261.25565	51.9
262.66055	32.1
263.19345	221.6
263.23593	79.0
263.27017	164.0
265.1781	164.4
265.21875	127.3
266.99557	109.3
267.93542	35.8
269.14233	15.1
269.22223	220.6
271.20767	142.7
271.23499	124.0
272.24805	48.3
273.21393	25.0
273.25208	115.5
274.06451	64.7
274.26108	31.8
275.19476	63.0
277.18341	43.8
277.21664	49.4
277.83749	73.0
278.22397	60.8
279.2338	212.4
281.22415	317.0
281.61212	53.0
283.10284	76.0
283.20306	209.4
283.2435	144.0
283.29074	7.0
285.2142	160.9
285.26016	146.0
286.14679	7.1
286.93857	84.0
287.19711	71.3
287.23361	179.0
287.27682	91.7
287.61154	43.7
289.10797	53.4
289.17279	127.3
289.25235	145.2
289.95395	24.1
291.19296	21.1
291.23544	209.0
291.91135	24.1
292.17941	16.3
292.21454	48.9
293.19037	33.6
293.24435	98.0
293.72855	45.9
295.23465	72.1
297.22824	48.0
299.26938	103.8
301.21814	33.7
301.24854	84.0
301.86606	95.5
302.0994	23.1
302.20822	40.1
303.22879	207.0
304.22861	88.9
304.26108	18.0
305.20819	85.3
305.24698	116.6
306.33871	21.2
307.26205	112.0
309.22342	69.4
309.24478	57.1
311.23373	20.4
313.09595	58.9
313.2543	43.0
314.79578	87.1
315.23004	177.3
315.27081	125.4
316.10001	92.1
316.19827	45.1
316.27521	25.8
317.23807	27.3
317.272	52.7
318.2482	19.1
319.22302	320.2
319.26273	563.5
319.32886	28.2
319.63635	52.5
320.27438	41.3
321.27991	177.0
323.22964	88.1
325.25452	167.2
325.79965	29.4
325.83179	79.0
327.26483	185.6
329.28018	274.0
330.16281	223.3
330.23956	14.1
333.23871	195.8
333.28049	244.0
334.24652	32.9
335.25406	26.6
337.0181	73.1
337.24106	85.0
337.27921	64.9
340.28726	60.8
343.01746	47.7
343.25983	67.9
343.32721	23.8
343.87604	20.1
344.56631	29.0
344.80527	18.1
345.27682	181.5
347.17276	35.1
347.29291	48.0
350.23154	8.3
351.2674	24.2
353.31891	103.8
353.82156	58.3
356.34277	57.2
357.35443	17.0
363.27264	91.5
366.99994	57.0
367.32324	19.0
368.2963	43.7
369.31134	54.6
371.32852	494.7
372.31924	13.6
372.61102	41.8
373.30676	29.8
375.35666	168.2
377.31439	5.0
378.75455	27.8
385.30487	33.2
385.34921	48.0
385.77808	5.0
386.81006	37.0
387.04504	12.9
387.20151	26.9
387.259	92.8
387.31207	29.8
389.34195	862.1
390.07233	25.2
391.35211	41.6
393.08618	61.1
393.28345	73.0
393.31451	198.6
393.40002	7.5
395.02197	165.8
395.10361	5.1
395.29617	73.8
395.32486	480.7
396.33383	67.0
396.68564	16.9
399.33279	57.4
401.32077	71.4
403.31769	142.7
403.35471	944.6
403.50485	27.1
404.21671	42.6
404.24283	39.4
404.31464	49.4
404.35852	109.2
404.48181	33.1
404.79611	71.2
405.3696	127.2
407.88217	57.5
409.26038	80.5
413.30225	377.0
413.34094	2276.8
413.83588	76.5
414.06436	99.6
414.10648	5.2
414.14386	95.8
414.34714	295.1
415.31677	105.2
417.08286	117.0
417.32104	150.8
421.37848	14.9
431.17709	40.6
431.20029	16.0
431.35104	2095.9
431.48123	41.0
432.06656	40.0
432.35675	327.0
433.32529	78.0
443.92197	16.2
449.0863	70.3
449.17056	56.3
449.28827	157.9
449.32162	335.4
449.36215	868.7
449.63937	15.2
449.97324	41.1
450.07913	57.4
450.1496	23.3
450.30457	10.1
450.3728	228.0
468.76102	37.4
469.86371	56.6
506.37134	80.4
649.21185	59.5
739.49377	98.8
781.14447	62.5
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009I2Q
PEPMASS=449.363434
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 14.0529; sirius atomic difference: 2C, 6H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009I2Q
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009I2Q
SCANS=2173
ADDUCT=[M+H]+
EXACTMASS=448.35613383789104
FORMULA=N/A
SPLASH=splash10-02aj-3767900000-6de59a17507501eb6afa
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
41.04038	60.3
43.05487	442.8
55.01893	116.6
55.03317	18.7
55.0539	295.2
57.06907	152.9
65.27714	8.2
67.0552	495.4
67.09002	12.1
69.04488	64.1
69.07055	486.5
71.04945	383.4
71.08502	1242.2
71.13007	10.1
71.54913	20.3
72.08868	148.0
77.03943	56.0
79.05322	97.9
81.03147	76.5
81.06961	526.2
83.04982	211.1
83.08483	158.5
85.06492	231.3
85.10258	110.6
86.09521	181.1
86.1154	21.7
91.05276	139.1
93.07083	934.0
95.08565	1009.3
97.06384	142.2
97.10083	215.4
98.10461	130.8
99.08051	820.8
99.92894	13.3
100.08252	104.8
101.05515	61.6
105.07076	314.1
107.0854	122.0
107.44956	51.6
107.48216	39.9
109.10044	814.3
109.18631	86.0
109.20888	6.2
112.98605	65.9
113.09476	226.2
113.14681	6.3
117.07174	57.4
117.09344	31.1
118.07525	264.8
119.08576	45.5
121.06599	54.9
121.09998	471.9
121.12843	25.2
121.507	28.8
123.0785	150.1
123.11636	1119.1
123.381	8.0
125.06148	42.8
125.09144	131.1
125.12925	33.0
126.0503	133.4
127.1132	47.1
131.08615	861.9
131.13577	23.3
131.49509	20.2
133.09932	456.4
133.36366	18.9
133.45293	18.5
135.07866	225.1
135.114	187.3
137.07198	53.0
137.0939	346.0
137.13025	81.8
139.10663	16.4
141.08981	150.6
141.12624	1590.6
141.17044	26.3
141.18576	16.1
145.09711	174.0
145.15091	13.0
145.18858	34.5
147.1169	383.4
147.15907	22.0
147.18159	6.1
147.45636	29.6
149.13052	326.8
149.19226	6.0
149.52391	21.4
151.1122	367.9
151.61911	28.1
153.08954	76.1
153.12653	119.3
155.08513	145.1
155.10458	189.3
155.14156	185.7
156.97563	141.1
157.09735	8.1
158.06323	88.5
159.07811	50.1
159.11617	318.4
159.1776	6.1
159.26274	69.4
159.60043	25.0
159.67795	12.7
161.13396	108.4
161.5211	17.2
162.13879	23.4
163.1122	253.6
163.14874	206.3
164.11021	129.6
165.02025	52.9
165.12459	164.3
166.99889	109.2
167.03743	62.4
167.1033	159.8
167.14627	101.7
167.9845	36.4
170.99612	443.5
173.13396	237.1
173.17151	14.4
175.14546	672.0
175.1976	14.3
175.59657	90.7
176.14946	59.0
176.36667	34.4
177.12445	365.3
177.16185	62.1
179.14206	228.8
179.1812	156.0
181.09998	70.2
181.11909	48.5
182.99922	189.4
183.11617	214.3
183.15181	11.6
183.32266	22.4
184.06561	100.9
185.01041	255.2
185.13435	252.3
185.9801	54.0
186.09853	96.1
186.12753	14.0
187.14899	561.3
187.20142	12.1
188.14821	118.2
188.18712	6.0
188.43025	44.4
189.16469	245.0
191.1445	156.0
191.17934	163.6
192.18315	144.1
193.11842	46.2
193.19489	81.9
193.46809	35.0
194.99026	111.6
195.04706	137.0
195.13763	459.0
197.01184	25.0
197.11607	38.1
197.33592	51.6
199.01996	15.0
199.14276	31.0
201.16205	194.8
203.10574	182.9
203.14079	403.2
203.17978	177.3
203.22176	9.0
204.99654	113.7
205.15645	182.8
207.13701	27.5
207.17183	91.0
207.93777	26.1
209.00771	132.3
209.08055	90.0
209.12744	92.6
209.15373	43.0
211.02783	57.5
211.48073	42.0
211.88025	24.1
212.02242	103.7
212.14998	154.2
213.16562	163.3
215.14445	118.1
215.17749	301.3
215.22493	13.1
217.19336	199.1
219.14	90.9
219.1713	90.9
220.07095	68.7
220.09563	9.3
221.22763	40.1
223.02454	199.8
223.14229	232.8
223.16426	215.6
224.38364	21.1
225.0401	1043.5
225.09355	106.3
225.16376	98.6
225.44235	11.1
226.0437	55.9
226.09152	36.7
226.69641	48.6
227.05566	450.6
227.17592	72.7
227.28404	24.1
228.05304	32.8
231.13292	73.4
231.16992	44.3
231.20906	82.7
232.13966	107.2
233.08334	177.2
233.12091	121.9
233.14572	76.1
233.2115	82.3
239.05807	240.3
239.17856	136.0
241.07703	42.7
241.19527	130.1
241.25456	7.0
243.17406	22.0
243.20963	171.8
244.21513	68.4
245.18307	137.8
247.17099	91.0
247.19984	33.3
247.23709	211.1
247.6102	21.1
248.12233	41.5
249.03932	35.4
249.18472	183.8
249.25836	61.1
251.07193	174.9
251.1964	51.0
253.0356	34.9
253.18552	57.2
255.16383	49.2
255.20822	19.0
256.41766	35.6
257.22467	142.0
259.08429	50.9
259.16946	53.1
259.1955	178.0
259.24124	138.2
261.22092	15.0
261.26111	83.0
263.05499	123.9
263.16019	135.2
263.19998	125.9
263.23346	66.2
264.19781	34.1
265.19016	159.9
265.21417	352.5
265.28101	12.7
266.06854	84.0
269.18887	19.4
269.22659	215.2
270.2312	69.5
271.19525	30.0
271.24454	161.3
273.21484	41.0
273.258	297.5
274.25623	44.0
275.05682	71.2
275.12335	142.2
275.23459	69.3
275.27725	49.0
275.68567	82.3
277.08554	34.1
277.14334	21.2
277.21353	212.4
278.21552	41.3
279.10135	195.9
279.12439	118.8
279.23022	78.1
279.54584	8.4
281.03625	88.2
281.10486	1041.0
281.20615	164.4
281.22556	241.9
282.10324	82.1
283.20053	58.0
284.20056	160.9
285.26019	267.1
285.51324	20.1
287.1987	142.6
287.23795	388.0
287.27487	83.1
287.64972	23.7
289.10345	71.0
289.2117	75.2
289.24695	162.4
289.82535	8.4
290.25873	64.7
291.194	54.3
291.23285	229.4
291.78751	47.0
292.23108	101.6
292.96509	29.5
293.17242	35.7
293.2113	148.6
293.24347	245.4
293.31348	6.4
294.02158	53.2
295.24014	171.2
297.21002	18.3
297.2598	41.7
297.45816	71.0
297.59741	24.7
299.24329	115.0
299.27191	73.2
301.14536	76.5
301.21597	154.9
301.25192	439.9
301.55658	8.1
302.81992	36.0
303.09882	6.2
303.2341	119.2
303.26379	420.6
303.43985	137.7
303.49356	7.1
304.64578	180.6
304.77191	35.0
305.10126	122.9
305.21082	158.2
305.24915	264.8
305.30139	15.2
306.67041	40.9
307.11377	33.0
307.25162	94.8
307.69299	37.0
311.27109	183.0
313.26965	83.5
314.24951	63.9
315.23166	197.8
315.26849	597.2
315.34674	7.0
315.83588	44.5
316.26309	114.3
317.103	39.6
317.20828	26.1
317.24768	1959.6
317.31326	18.0
317.59518	6.2
317.88779	11.3
317.95807	16.0
318.23849	46.0
318.26138	69.2
318.53513	25.0
318.98526	5.5
319.2196	233.7
319.26331	228.6
321.2533	174.1
321.27658	168.4
321.32797	5.0
324.33337	6.0
325.25073	242.5
326.39398	15.5
327.95654	53.1
328.86493	17.8
329.24759	179.1
329.28271	226.6
331.25974	370.6
331.47577	21.6
333.13434	87.4
333.17929	10.3
333.24139	62.0
333.27853	701.8
334.14325	79.7
334.16736	127.2
334.22461	8.8
334.28281	159.3
335.07581	47.5
335.15121	60.6
335.25882	191.1
335.31836	8.6
335.5517	40.5
337.79755	27.0
338.82767	116.4
339.26303	122.3
340.35239	42.1
341.98926	18.0
343.25818	247.6
343.33578	119.1
343.38382	77.3
345.28143	10.6
345.31696	72.0
347.25323	211.0
347.29187	166.4
347.45312	20.9
348.2887	112.9
349.29657	99.4
351.28937	153.2
352.47742	39.8
353.3219	125.2
354.28262	32.0
357.21243	75.8
357.27151	27.8
358.91415	6.3
360.30087	57.2
360.97919	30.7
361.1275	56.8
361.16956	129.9
361.27527	247.0
363.10043	77.3
363.15155	83.8
365.12247	46.8
365.26822	21.7
367.26691	56.9
367.33298	127.3
367.70325	17.8
367.79156	47.3
367.85147	33.0
369.19998	15.2
369.29794	2075.6
369.68073	29.5
369.92923	162.3
370.30109	189.0
371.28931	48.0
371.32126	151.2
371.38153	20.0
371.53107	54.1
371.79715	25.0
376.8027	56.3
377.31851	158.5
377.4104	5.1
378.30957	46.0
379.27539	47.8
381.1626	53.5
381.20325	10.1
385.12424	74.1
385.33969	570.3
385.80881	11.1
386.4903	9.1
387.32281	93.2
389.12024	45.0
389.34113	1563.3
389.66776	9.0
389.71704	39.1
389.85587	65.0
390.14294	17.6
390.34518	242.4
391.19122	84.7
391.37448	42.8
393.14337	20.0
395.24658	103.1
395.33136	1270.3
395.41519	5.0
395.51199	10.2
395.69086	9.2
396.07941	53.3
396.29388	29.1
396.33472	310.8
396.60547	37.7
399.32242	70.8
399.36667	5.2
403.22141	23.0
403.35574	2011.8
403.44269	8.0
403.71069	16.2
404.31631	29.2
404.36227	192.7
404.79181	45.5
405.22543	54.0
405.35895	50.1
405.86765	19.7
406.25027	56.6
412.15033	37.2
413.21237	153.6
413.25415	15.4
413.34085	5710.7
413.43646	44.0
413.60699	7.0
413.78992	41.4
414.02875	38.1
414.06586	50.3
414.12949	20.2
414.30698	79.8
414.34644	712.2
414.49048	23.4
416.16702	48.9
422.18564	121.9
426.22015	199.4
426.27628	22.0
429.20538	23.6
430.30649	17.2
431.20053	198.6
431.23428	123.0
431.35034	6662.8
431.53668	42.1
431.70871	24.5
431.81912	27.4
431.90741	67.4
431.97455	13.4
432.08252	17.6
432.14075	41.0
432.19135	36.3
432.3576	822.3
432.57462	27.1
432.79163	62.1
433.29819	34.0
433.88474	59.3
447.19522	101.6
447.4852	11.6
449.08981	22.1
449.21683	1364.3
449.28342	185.3
449.3215	1523.7
449.36295	1422.3
449.46893	27.9
449.56158	23.4
449.59537	93.4
449.76889	43.0
449.9119	21.1
450.10748	35.0
450.15903	36.2
450.22009	117.5
450.32947	116.2
450.37552	188.8
450.46158	42.1
451.00055	28.0
451.23477	8.3
505.31903	13.2
525.68182	21.6
561.43091	32.2
595.32391	12.0
679.10358	14.1
831.1377	10.4
859.61737	27.4
936.43439	161.3
936.50323	21.7
985.76398	132.4
1004.0	30.3
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009I2R
PEPMASS=449.363575
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 14.0531; sirius atomic difference: 2C, 6H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009I2R
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009I2R
SCANS=2174
ADDUCT=[M+H]+
EXACTMASS=448.356274688251
FORMULA=N/A
SPLASH=splash10-0gx1-4897800000-ea25f359b923805f4813
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
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43.01687	59.4
43.05445	240.6
44.04937	27.3
44.29343	34.7
55.01695	38.0
55.05356	180.8
57.06983	341.7
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60.08031	173.6
67.05456	362.5
69.06989	629.7
71.05016	62.4
71.0861	224.3
72.03554	61.0
73.06464	202.1
79.05524	518.3
79.08964	26.3
79.10298	13.0
81.06986	1338.6
81.14652	12.0
81.21494	5.2
83.08531	577.8
84.95954	34.5
85.06503	94.3
85.10037	192.8
87.04561	102.1
87.3231	48.5
91.05329	174.9
93.06873	333.9
95.08566	1344.9
95.1385	10.0
96.08909	190.8
96.39746	46.1
97.064	125.0
97.10131	530.1
97.15715	8.0
97.22228	9.1
97.98058	93.1
98.1059	155.4
98.14685	5.0
99.08063	377.0
105.06781	94.6
107.08524	467.6
108.08822	32.2
109.02671	38.1
109.06584	127.1
109.09913	227.1
109.71492	17.2
110.06428	111.7
111.07996	86.1
113.05878	92.4
113.09205	76.3
118.97897	51.0
119.08367	649.7
119.1413	6.1
121.05587	119.5
121.09926	306.4
121.31571	9.2
123.07711	191.8
123.1181	696.9
123.41209	32.2
125.09415	194.8
125.13165	201.7
126.0976	97.4
127.11342	52.1
129.07146	24.6
131.08438	136.1
131.11987	10.3
132.09143	121.9
133.10066	624.0
133.14998	6.3
134.10484	41.4
135.08	119.0
135.11844	433.8
135.5639	12.6
135.61401	11.0
136.39662	33.3
137.09218	50.4
137.13306	208.0
139.95045	91.1
141.09161	74.7
141.12555	186.9
141.17336	9.0
143.07701	42.3
143.10623	166.4
143.14313	7.1
143.40797	9.7
145.10008	240.7
147.08191	146.0
147.11676	457.5
148.1198	207.8
148.90739	72.6
148.94644	6.2
149.05782	154.4
149.09479	56.0
149.12801	95.3
149.22658	27.4
149.26968	14.4
149.55423	14.0
151.07936	83.2
151.10979	166.9
153.09355	131.0
153.12627	32.2
155.1051	296.1
157.09955	77.4
157.11797	126.3
157.14908	10.3
159.07939	200.2
159.11632	472.7
159.40736	16.0
159.58676	25.0
161.09857	150.4
161.13161	395.2
161.16847	19.0
163.11235	107.1
163.14748	78.3
164.11586	21.8
164.15282	90.4
165.12384	141.4
165.16183	28.1
167.01796	100.5
167.14316	35.4
169.08211	228.5
169.11949	83.7
171.11507	379.0
172.11627	74.3
172.72232	26.9
173.13116	344.6
175.07135	25.2
175.11272	37.3
175.14742	404.0
176.1503	127.5
177.12552	139.8
177.1604	137.9
179.10498	73.7
181.1002	114.7
181.16022	37.7
183.03741	5.0
183.06169	95.0
183.11301	12.2
184.07391	144.1
185.0992	30.0
185.13167	283.2
187.14507	102.1
187.17815	9.0
188.14468	53.0
189.09067	67.0
189.16312	177.8
191.04532	51.5
191.06331	52.8
191.14279	156.0
191.17627	149.1
192.44273	59.6
193.02176	80.0
193.19533	91.5
195.14096	48.3
197.11603	107.1
197.13429	58.4
199.14578	141.7
200.1539	94.2
201.16487	286.8
201.19643	19.3
203.1028	27.3
203.14403	44.6
203.17894	362.1
205.19324	218.8
205.24466	10.1
207.02679	128.1
207.13948	44.6
207.20895	37.2
207.97961	54.7
209.129	79.0
209.14891	56.2
211.06682	63.4
213.12863	119.9
213.1626	229.4
215.17798	157.0
216.18268	68.0
217.12119	299.0
217.15672	149.5
217.19554	197.1
218.01826	106.4
219.17522	156.2
219.20605	134.9
219.25117	5.0
221.11623	103.9
221.15532	199.4
221.19234	141.0
221.22707	45.3
223.1721	255.0
225.16438	81.4
225.96034	27.1
226.12689	192.5
226.18204	6.2
227.17673	84.0
228.1841	132.5
230.15884	104.1
230.19298	92.0
231.13559	237.9
231.1702	57.1
231.2159	75.4
231.68295	38.6
232.21286	63.2
232.28677	6.1
233.11975	269.2
233.15189	371.1
233.18414	42.0
233.22186	147.2
233.52954	85.6
235.09837	45.2
235.16423	89.2
235.20564	31.1
236.01253	41.6
237.18401	485.0
237.33577	16.6
238.18266	64.2
239.15999	224.1
239.17531	199.2
239.22792	11.1
241.16156	26.5
241.19528	54.0
243.21062	141.7
244.83151	45.4
245.14998	118.9
245.18245	55.7
245.23073	56.9
247.16852	14.0
247.20218	34.2
247.24045	223.3
247.27626	24.0
247.29851	9.2
248.91989	36.0
249.1813	386.3
249.21776	64.7
249.24174	50.0
252.17375	66.6
253.09053	25.1
253.19283	54.8
253.41154	28.1
255.10283	35.9
255.20723	58.5
255.45284	34.1
257.03442	116.4
259.1008	15.4
259.16641	82.2
259.207	75.1
259.23859	186.3
260.16769	222.6
260.50842	43.4
261.13647	135.5
261.21796	69.5
261.26001	202.5
261.4368	16.5
263.19586	180.9
263.23248	43.2
264.04501	45.9
265.2128	148.0
266.66733	15.0
269.19046	98.7
270.22855	69.1
271.19995	116.3
271.23651	164.1
273.21524	78.5
273.25537	305.2
274.48889	13.2
275.20743	23.1
275.26843	414.6
275.3349	13.4
275.93842	28.1
277.2149	718.6
279.23312	772.3
279.26227	232.7
282.80499	72.0
283.14728	24.1
283.21039	184.0
283.24136	253.3
283.70636	21.1
283.82507	21.4
284.05499	32.6
284.20386	61.1
285.2193	50.0
285.25497	68.3
287.2027	108.3
287.2374	394.6
287.2749	140.9
288.24536	56.3
289.28958	253.0
291.23047	159.3
291.25464	135.0
293.18875	97.9
293.24756	150.9
297.25162	334.7
297.31424	9.2
299.18585	183.0
299.23502	62.7
299.26181	158.7
301.2142	183.2
301.24988	744.1
301.28293	173.2
302.25095	48.3
303.19012	43.2
303.23312	151.9
304.22614	191.3
305.21103	123.5
305.25	246.2
305.30737	7.1
305.85968	34.2
306.24942	84.0
307.21887	129.2
307.26126	295.6
308.1304	74.1
311.23511	53.6
311.27344	65.3
311.81912	92.1
312.11334	20.8
313.15338	118.3
313.21457	87.4
315.18732	69.4
315.23001	243.4
315.26141	124.5
315.54352	14.4
315.90112	101.7
316.03265	27.5
316.47189	60.8
317.24472	97.0
317.27722	101.0
318.21902	117.8
319.18979	88.7
319.26147	515.5
319.37982	14.0
320.00162	19.2
320.22467	95.8
320.26227	12.1
321.25958	78.1
321.28235	180.0
322.25845	116.4
323.25711	53.0
323.8425	46.7
325.2489	142.1
326.25897	17.1
327.04733	87.6
327.21478	57.2
329.24429	251.6
329.2822	185.6
330.17136	17.1
331.45657	24.7
332.23071	142.1
332.26852	13.6
333.27115	163.8
335.28494	78.4
335.3923	12.0
337.27194	129.5
338.55811	27.2
339.23639	66.4
339.84598	40.0
341.24875	48.2
343.26437	82.7
343.63889	20.1
346.24173	28.0
346.6301	18.0
347.25455	93.6
347.2887	172.1
347.72626	27.6
348.28387	147.1
349.06879	38.5
352.97699	33.4
353.24799	34.2
353.28491	251.7
353.31607	167.3
355.2937	48.4
355.31891	59.0
355.91296	77.7
357.3559	26.0
360.22327	32.1
361.27014	84.5
361.30539	57.3
363.28165	71.6
366.26532	59.3
367.29471	117.0
367.33228	151.1
367.80499	114.0
368.13272	24.4
368.3457	90.0
370.29898	122.3
370.35654	10.3
371.28394	230.5
371.32919	579.8
372.29669	76.5
372.32062	38.0
375.29214	35.5
376.28436	88.9
377.31702	86.8
377.43079	18.5
380.48389	5.0
385.25336	87.9
385.30655	278.8
385.34448	291.4
385.59521	47.2
385.80865	103.7
386.31274	35.3
386.35367	10.0
387.33136	82.4
387.36411	224.4
387.45419	8.3
387.71899	127.2
389.29999	13.7
389.34082	1910.7
390.00607	93.0
390.33945	235.0
393.16449	103.5
395.29276	45.2
395.32855	407.4
396.33542	131.8
396.96744	88.9
397.30264	117.6
398.797	50.7
399.82193	6.5
400.74734	165.1
402.34332	13.5
403.22842	146.2
403.31564	500.6
403.35507	2278.7
403.76382	25.0
403.7991	20.9
404.24854	100.8
404.35782	180.0
404.78485	36.4
405.23969	43.6
405.2598	29.6
405.32449	87.2
405.37103	50.4
408.13052	76.9
409.26724	54.1
409.59378	39.7
412.68997	122.3
413.24026	77.0
413.33997	2980.2
413.43622	18.0
414.31708	28.2
414.34689	210.0
414.89691	37.6
415.32184	109.5
417.03571	111.4
417.33368	88.8
418.73618	75.0
419.30457	42.0
420.13812	36.2
420.29547	114.1
420.87839	38.4
422.27182	28.2
431.18726	91.1
431.35086	4525.0
431.44965	38.8
431.71429	18.0
431.95383	79.5
432.06268	25.8
432.35303	212.0
432.6196	28.0
432.67587	33.6
432.91473	39.5
433.31427	28.0
433.41284	47.0
439.61877	11.0
449.17935	113.2
449.24869	46.1
449.3616	1694.8
449.57083	16.2
449.86386	36.0
450.00403	50.1
450.1517	33.4
450.5191	56.6
452.28751	70.2
487.12576	55.7
496.09787	32.0
503.50693	15.0
521.42981	50.7
537.7807	93.9
708.59448	30.3
962.27136	64.3
1003.33777	28.4
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009I2S
PEPMASS=449.363544
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 14.053; sirius atomic difference: 2C, 6H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009I2S
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009I2S
SCANS=2175
ADDUCT=[M+H]+
EXACTMASS=448.356243701172
FORMULA=N/A
SPLASH=splash10-0gvk-2765900000-cba5069fcb559747856e
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
41.04023	189.7
43.05474	144.9
46.06367	60.1
55.05521	55.0
57.07002	348.4
57.1127	5.2
57.29433	20.2
60.08014	132.5
64.01654	183.0
64.04154	10.0
67.05496	846.9
69.06971	275.5
71.08527	230.3
71.1116	10.0
71.13217	35.3
71.14107	14.0
72.08855	76.1
79.05341	164.0
81.03368	37.5
81.07018	461.9
81.25024	7.1
83.048	85.6
83.08566	775.3
83.12289	9.1
85.103	21.0
86.09657	247.3
89.05791	43.3
93.06672	114.8
95.04944	137.0
95.08578	1259.9
97.10097	386.8
97.97063	31.6
99.07978	255.4
100.08075	93.1
101.09441	24.9
103.0757	134.7
105.06951	352.8
107.04951	58.5
107.08681	307.1
107.12886	8.4
109.1003	523.8
109.31773	66.6
111.11668	481.4
113.18523	22.5
115.95622	153.0
115.99206	12.2
117.06665	258.3
117.12141	11.1
119.08487	268.7
121.04754	21.7
121.09942	357.1
122.10355	86.0
122.12901	8.1
123.11564	285.6
123.75996	33.7
124.21295	15.3
125.27718	6.0
126.10112	90.5
129.07001	80.5
131.08449	392.0
133.06696	64.0
133.1002	777.3
133.14203	29.6
135.07884	446.8
135.11359	383.4
135.52068	34.0
136.97942	191.7
137.09756	127.3
137.22632	46.0
138.06686	69.5
141.09442	86.2
143.08484	58.6
145.09952	94.7
146.03383	148.7
146.10359	13.0
147.08218	181.6
147.11658	341.9
149.0947	49.2
149.13142	248.6
151.11142	266.7
151.14566	150.0
151.99205	114.0
153.01942	87.4
153.09236	8.3
153.12158	23.1
154.01114	54.6
155.08189	73.4
155.10561	264.0
155.17093	5.1
157.09816	152.2
158.97269	53.0
158.99036	16.4
159.07852	21.1
159.11617	147.3
161.13042	342.9
161.18506	6.3
161.59396	25.2
162.94798	37.1
163.11282	176.7
163.14743	121.5
165.12857	343.6
165.16342	88.1
167.08093	138.1
167.10469	144.9
167.16092	8.0
167.57039	12.1
168.02536	32.0
169.05235	309.0
169.09077	17.1
169.12013	99.7
170.99214	20.9
171.11388	388.2
173.12695	158.3
175.10925	139.6
175.14587	118.4
176.15013	71.6
177.12669	1552.2
177.16486	185.7
179.10617	89.3
179.14125	101.1
181.10472	104.3
181.36031	21.7
184.07382	49.5
185.09389	215.6
185.12733	81.1
186.1367	28.4
187.1093	138.8
187.14751	526.9
187.18443	20.3
187.36314	22.4
188.12038	27.4
188.14815	37.1
189.12811	130.1
189.16136	219.4
190.1273	125.5
190.29219	46.1
191.0235	70.2
191.10364	11.0
191.14032	231.8
191.17767	307.9
191.3056	45.8
191.82349	48.5
193.11357	35.2
193.15353	215.5
193.19292	40.5
194.04138	82.4
195.11534	129.1
195.13432	51.0
195.38603	33.2
197.13045	142.5
199.11243	79.6
199.1476	301.3
200.14105	109.5
200.91002	98.1
201.12543	21.7
201.44321	32.3
203.14465	112.9
203.17648	123.5
203.64352	45.3
205.11848	25.8
205.15771	1099.1
205.748	31.2
207.11336	64.0
207.14207	63.3
207.20918	312.0
207.26439	16.0
208.05511	59.3
208.07404	24.0
208.31021	64.8
209.01294	28.4
209.13432	85.2
210.19647	42.0
213.12746	168.0
213.15582	27.0
214.12967	121.5
214.15855	81.3
215.14059	77.1
215.18193	348.5
216.05553	71.7
216.18094	31.1
217.1201	57.2
217.16003	394.3
217.18646	189.2
219.20471	11.3
221.06984	26.0
221.10905	30.5
221.15523	42.1
221.22597	129.9
223.06927	65.0
223.14677	96.4
223.17175	67.2
227.1373	10.1
229.19649	94.0
229.22803	7.1
231.13228	65.2
231.17754	112.1
231.20735	73.2
232.14622	96.9
233.04518	58.0
233.14766	188.0
233.22673	206.6
234.72374	30.6
235.16841	61.7
237.1084	7.0
237.15968	144.1
237.18198	299.6
237.26826	12.5
237.40482	21.0
239.0732	169.6
239.17406	46.0
240.07375	17.4
240.99158	107.7
241.15382	305.1
241.19385	151.3
243.17148	109.4
243.20592	308.7
243.26613	5.1
245.15158	41.1
245.18562	217.1
245.22455	73.1
246.153	104.1
247.16377	62.2
247.24217	84.3
249.24951	52.6
251.16399	82.5
255.08675	110.4
255.17459	336.3
255.21179	400.6
256.98907	27.0
257.18634	32.5
257.21814	53.0
257.61383	25.1
259.16647	196.8
259.24176	48.8
261.22131	271.1
261.24283	222.1
261.26077	158.0
261.37387	19.3
262.07617	50.2
263.11099	267.4
263.19812	135.2
263.23785	140.0
268.90939	45.0
269.18365	203.6
269.22684	63.7
271.20764	191.5
271.24298	154.4
273.18201	145.0
273.2218	88.7
273.25217	125.5
274.18204	56.7
275.19342	91.5
275.26871	10.2
275.56516	39.0
277.80402	38.8
279.23038	941.7
279.30203	14.1
279.60873	48.1
280.22836	101.6
280.26752	14.1
283.20209	60.1
283.2421	128.1
285.18042	75.9
285.21362	42.0
285.28998	7.0
287.10788	19.0
287.19659	226.0
287.23871	198.0
287.27087	102.2
287.30884	13.0
287.4985	24.7
287.63016	95.7
289.21313	466.2
289.24979	237.4
289.50983	25.1
289.8071	43.0
291.23346	164.3
291.42596	68.5
292.79843	17.0
293.22809	128.0
295.2399	132.8
295.31494	7.1
297.22128	392.3
299.27298	129.4
300.23724	91.7
301.21475	189.6
301.23758	97.8
302.21613	37.9
302.25031	85.0
303.23456	54.9
305.1636	35.1
305.24402	204.6
305.26868	141.1
307.22345	449.7
307.45419	68.8
308.22717	262.2
308.30045	14.0
309.069	10.6
311.16193	78.2
311.18585	55.0
311.23709	161.1
315.06888	6.0
315.23331	565.3
315.26395	246.3
315.80301	41.2
315.82745	62.4
316.03528	33.4
316.23026	104.1
316.29846	15.0
317.24683	247.0
318.15042	40.0
319.20087	76.4
319.22531	84.4
319.25821	327.0
320.51614	64.1
321.24988	154.8
321.27103	82.5
321.48068	11.9
324.79694	93.3
325.25125	242.6
326.24957	9.4
329.24612	524.0
329.27823	205.9
329.32507	23.0
329.96494	250.1
330.28998	40.6
330.93631	17.0
331.14536	80.4
331.26126	138.3
331.56473	50.7
333.23758	135.8
333.27783	86.8
333.57642	12.2
334.24048	28.4
335.20712	88.0
336.18289	22.8
337.77835	39.8
341.30185	112.5
342.28421	168.7
342.34729	9.1
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343.26099	717.6
343.34235	23.2
343.55032	17.4
346.12692	24.9
347.29965	156.4
347.71088	16.6
348.16031	45.2
348.25778	63.1
352.08398	47.4
354.32687	138.3
355.19443	43.1
357.03909	65.2
358.90491	59.6
359.34796	10.6
359.49551	5.0
360.92755	71.0
361.8645	81.8
366.79987	77.9
367.09811	11.1
367.21622	166.6
367.33136	34.2
367.798	323.3
368.34113	46.1
368.79745	68.9
370.35696	34.0
371.32782	73.0
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389.33578	240.0
390.34503	101.3
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393.08316	77.1
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394.78336	53.7
395.29794	173.6
395.32898	670.7
395.55344	13.3
396.33276	156.6
396.99332	39.4
397.21509	26.1
399.82526	169.6
400.22266	41.1
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403.35767	3607.1
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403.74283	17.0
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407.05814	6.8
407.24435	15.6
408.13718	81.6
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413.18164	25.1
413.34039	4130.0
413.45029	24.0
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413.98196	38.3
414.04449	18.0
414.15771	23.0
414.34427	254.4
414.58951	24.1
414.69574	17.4
414.8494	92.0
415.33334	11.0
417.11411	6.5
417.28525	19.2
417.3316	14.6
417.36273	37.3
418.20023	95.9
419.14197	27.6
431.3132	231.8
431.35098	3033.3
431.43546	127.1
431.51282	49.4
431.6781	8.1
431.77203	15.0
431.98886	27.4
432.13251	44.3
432.18381	46.6
432.35309	559.7
436.67923	46.3
449.35941	5578.1
449.55399	5.0
449.62326	16.5
449.6673	76.8
449.76083	26.1
449.85669	51.3
449.95398	30.0
450.00397	25.5
450.07037	28.5
450.27277	174.8
450.32599	150.2
450.36264	524.3
450.44193	30.6
451.79907	21.1
451.90927	13.1
454.74316	8.4
478.32837	32.2
505.34241	23.6
506.3533	92.3
528.86835	35.3
627.22766	42.1
674.43628	11.0
692.74658	21.1
866.81238	122.0
875.28802	47.8
881.80597	18.0
1198.08398	29.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009I2T
PEPMASS=449.363687
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 14.0532; sirius atomic difference: 2C, 6H, -1O); potential ISF/adduct/isotope [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009I2T
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009I2T
SCANS=2176
ADDUCT=[M+H]+
EXACTMASS=448.356386697824
FORMULA=N/A
SPLASH=splash10-01qa-4677900000-446f543b6de1dc3eab6e
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
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38.98087	7.2
39.16943	31.6
42.93453	114.3
43.0548	738.3
43.08979	7.1
43.14288	84.0
44.05019	142.7
55.05425	489.0
55.0838	17.2
57.03445	140.3
57.07005	1306.3
57.11798	7.0
57.74709	16.7
67.05434	971.1
67.09068	20.2
67.31951	91.7
69.03367	73.9
69.06953	658.4
71.04874	195.2
71.08471	725.3
71.57332	88.2
72.41378	27.8
79.05422	470.8
79.08891	17.5
81.06917	2598.7
81.22823	67.2
81.26182	10.2
81.47609	52.9
81.49294	5.2
82.52982	14.9
83.08665	785.5
83.12877	5.0
85.06385	283.0
85.1022	29.7
85.3474	17.2
86.10459	177.4
86.12947	7.2
87.09824	61.6
89.6964	21.5
91.05601	61.2
93.06988	897.8
93.12315	28.2
95.08498	1279.0
95.19267	9.0
97.06827	258.3
97.10139	689.7
97.61002	21.5
99.08041	733.9
102.27493	46.5
104.10334	243.2
104.16187	5.2
105.07016	335.1
107.08591	448.2
109.06346	158.8
109.10114	1024.1
109.14001	14.1
109.6704	22.0
110.10294	105.4
111.0806	96.0
111.11735	190.0
111.15741	8.0
112.69894	40.2
117.06903	100.3
119.08513	687.7
121.05098	258.7
121.06686	336.4
121.09983	701.4
121.39271	72.8
123.08086	300.3
123.11682	840.2
123.16526	12.2
125.09281	287.8
125.48747	27.0
127.00265	112.9
127.0775	41.8
127.11064	216.0
129.06705	221.2
131.08337	249.8
133.10316	255.0
134.10355	103.0
135.07855	231.7
135.11629	250.1
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135.51259	55.0
137.09604	105.0
137.12968	132.2
139.1145	57.4
139.14563	97.8
139.34528	5.3
140.11075	193.5
141.01843	65.8
141.0916	108.1
141.12694	129.3
143.06691	91.8
143.08656	134.9
143.12401	8.8
145.09967	471.5
146.10745	39.4
147.11838	582.9
148.05582	57.2
149.02034	45.8
149.09311	255.8
149.13104	817.7
149.16972	50.2
151.00319	26.0
151.11032	55.6
151.15265	12.1
151.19131	68.1
153.08862	149.4
153.12456	196.1
154.80797	22.2
155.07935	127.4
156.99373	17.2
157.08513	145.0
157.62964	22.0
159.07426	42.1
159.11568	221.1
159.15269	6.0
159.34734	39.5
160.34604	19.0
161.09767	256.6
161.13293	993.0
161.56322	8.7
162.12888	42.0
163.14751	467.3
163.60126	28.0
165.01831	75.3
165.08734	52.4
165.12781	41.6
165.80145	20.6
167.06911	197.1
169.07747	64.4
169.10048	165.4
169.12422	221.8
170.99731	19.4
171.10225	358.0
173.13197	529.4
174.02831	19.1
174.13937	75.7
174.6252	27.0
175.1283	78.5
175.14708	1113.4
175.4214	14.7
176.10399	53.4
177.08948	89.8
177.1275	143.8
177.16241	131.0
177.4304	22.0
179.10318	176.6
179.15312	8.0
179.17851	175.9
181.12328	171.2
181.15833	99.3
184.07468	275.1
184.12445	61.5
185.01004	155.0
185.12909	364.5
187.14999	725.0
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189.77596	12.0
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192.10738	211.9
192.95316	114.0
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193.16655	25.1
193.19302	112.2
193.25859	7.0
195.01747	27.2
195.13406	37.8
195.26036	7.0
195.94164	56.0
197.02051	130.1
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199.14549	400.6
199.23593	7.0
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201.16362	45.7
201.98929	16.2
203.05836	20.4
203.14163	370.2
203.17889	181.9
203.51689	6.8
204.14487	47.1
204.187	89.7
204.21489	12.0
205.15823	294.1
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206.05338	63.7
206.11729	19.0
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207.13867	316.0
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229.54584	116.0
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233.22043	40.1
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237.28285	5.1
238.14426	67.6
239.05624	180.4
239.09981	38.8
239.16049	182.7
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241.19507	77.0
243.13254	9.2
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243.20905	327.0
244.20776	60.5
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255.20406	83.1
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260.1713	33.0
260.20639	60.2
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263.19937	355.0
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265.25574	68.3
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269.18494	223.3
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269.33725	20.1
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763.50745	13.0
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818.92291	24.0
970.89929	14.1
995.0755	45.9
1172.81714	16.3
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009I2U
PEPMASS=449.363661
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 14.0532; sirius atomic difference: 2C, 6H, -1O); potential ISF/adduct/isotope [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009I2U
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009I2U
SCANS=2177
ADDUCT=[M+H]+
EXACTMASS=448.356360812378
FORMULA=N/A
SPLASH=splash10-01qa-5988800000-02bcc88c988cd44c911f
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
41.03889	242.3
43.05413	307.6
55.01808	92.6
55.05414	843.0
57.07008	604.9
57.09889	16.1
59.04739	69.5
61.02841	92.0
67.05383	936.1
67.23785	12.8
67.39866	12.0
69.03117	211.5
69.06925	870.7
71.08532	1087.0
79.05325	355.7
79.08556	17.3
79.10411	6.0
81.06921	938.5
81.09647	19.1
82.35935	45.0
83.04781	242.7
83.08505	946.9
83.56067	26.1
85.06107	93.9
85.09982	104.2
86.09484	20.2
89.05885	168.4
91.05334	179.7
93.06831	290.7
93.10366	5.6
93.69959	17.4
95.08543	1114.7
96.93397	9.0
97.06394	159.4
97.09998	190.1
97.97417	20.4
99.08015	571.0
99.11687	5.1
104.15379	5.2
105.06889	278.2
105.24078	10.9
106.07516	67.0
107.04896	52.0
107.62178	11.3
108.04906	65.3
109.09989	673.1
109.20045	19.0
109.26974	31.7
109.31695	10.5
109.42534	135.2
111.04097	57.7
111.0788	182.4
111.11349	109.1
113.09092	98.1
119.08662	290.6
119.46821	19.1
121.06176	132.2
121.10017	293.0
122.10683	117.2
123.11653	509.2
123.16065	10.2
125.06087	133.6
125.09353	274.2
125.13152	165.9
127.07352	134.1
127.10697	59.8
127.40503	23.6
129.06725	289.0
131.08476	153.2
133.101	298.5
135.11494	399.6
135.15967	8.2
135.40282	13.2
137.09547	96.0
137.13214	512.0
138.10318	161.1
139.11038	91.0
139.61705	45.8
141.12849	174.6
142.00856	19.4
143.08488	270.4
143.12006	9.3
144.08876	186.4
145.04677	92.4
145.10135	415.0
145.13705	14.7
146.1032	37.1
146.98792	79.3
147.05974	68.7
147.08005	91.3
147.11574	173.2
148.11914	62.0
149.09666	231.1
149.13058	671.2
149.1749	17.2
151.1114	303.4
151.14633	179.3
152.1144	100.4
153.08344	115.1
153.12529	8.0
153.54681	14.5
157.09848	110.7
157.12067	248.0
157.16518	14.1
159.11554	259.5
159.16508	8.1
160.91449	42.4
161.09775	172.2
161.13411	593.5
161.46738	21.1
163.08055	56.3
163.10889	327.0
163.14844	30.3
165.09093	171.7
165.1342	8.1
165.15256	12.7
167.10715	62.1
169.11357	38.4
171.11676	135.8
172.11661	122.7
173.12926	84.2
173.44028	27.8
175.11095	114.5
175.14561	355.8
176.14716	45.1
177.16348	186.6
179.10397	214.0
179.13724	16.5
181.12093	201.0
181.18217	6.6
181.29185	41.2
183.09891	88.2
183.17159	207.0
184.07521	158.7
185.13016	92.6
187.14844	183.1
189.09091	71.7
189.1246	419.2
189.1593	317.8
189.20764	15.0
191.10306	179.1
191.14143	109.0
191.17926	477.8
193.11766	261.2
193.15547	201.8
195.0228	130.6
195.13609	211.7
195.16794	137.7
195.20117	14.2
198.13802	252.3
199.14783	212.4
201.16234	386.8
203.09915	82.2
203.14223	76.1
203.18253	136.7
203.70726	6.2
204.14821	261.7
204.18039	251.2
204.23616	9.4
205.15553	223.0
207.14845	222.6
209.13434	37.9
209.14972	68.7
211.16721	235.5
213.16182	70.2
215.15434	14.5
215.17819	141.1
216.18057	100.4
217.12254	125.6
217.14839	65.0
217.19513	107.3
217.50949	17.4
218.03365	21.0
219.16972	132.5
219.20886	91.1
220.05978	44.2
220.17847	94.1
221.11705	276.7
221.15343	910.1
221.18466	387.1
221.23711	32.0
223.16634	111.0
224.17097	80.9
224.2213	8.0
225.04221	46.6
227.1469	71.4
227.17831	69.0
229.16129	17.2
229.18991	203.8
230.19438	97.7
231.13884	147.0
231.17575	122.3
231.22301	13.3
233.19135	99.1
233.22665	244.3
235.14142	24.6
235.16765	266.0
235.23747	94.8
235.82899	32.1
235.85176	11.0
237.15526	20.5
237.18887	128.7
239.16354	117.3
241.19337	257.1
243.16408	30.5
243.21381	262.1
244.21181	24.7
245.19151	98.9
245.22002	249.4
247.20219	75.2
247.23857	58.4
249.18541	270.9
249.22064	55.0
250.12791	110.0
250.16026	21.0
250.18553	38.0
251.17442	71.4
251.2007	79.0
253.13673	86.0
253.18953	116.8
256.18323	62.4
257.133	23.0
257.22699	206.6
259.16327	30.8
259.20782	433.3
259.24133	238.1
261.21695	108.2
261.71469	13.3
263.203	337.3
263.34836	59.1
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265.24927	120.7
269.18793	91.0
269.22034	224.1
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273.18567	85.2
273.21921	189.3
273.24924	153.7
273.8407	19.7
275.15076	14.3
275.23288	93.6
275.27545	172.1
277.15546	154.5
277.2153	595.9
279.04947	58.9
279.19733	75.4
279.22754	271.3
279.72546	99.2
281.11197	17.4
281.22366	134.8
282.21954	10.5
283.20911	48.7
283.23611	271.5
283.30106	5.4
285.21268	13.6
285.24902	127.6
287.20221	241.1
287.23767	142.3
287.26608	248.0
287.32425	8.3
287.43674	36.0
288.20959	23.4
289.21457	132.0
289.2496	39.0
289.28763	151.0
289.9201	9.8
290.28366	38.8
291.23221	553.6
291.26727	155.7
293.20999	155.2
293.24597	275.9
295.18494	206.7
295.21912	52.3
295.24622	41.4
297.22113	97.9
297.2515	201.2
297.62241	34.0
301.19324	53.6
301.25015	376.8
301.28745	181.0
303.22391	90.2
303.2587	65.8
304.17163	8.7
305.13333	31.0
305.20169	11.2
305.24368	58.2
305.43439	9.2
306.24429	58.3
307.0972	25.6
307.13071	24.3
307.26187	641.4
307.82587	27.1
307.96689	22.2
309.12219	198.7
309.32901	33.6
311.22778	26.1
311.27167	278.1
312.24106	40.2
314.33963	36.3
315.23129	211.2
315.26743	378.3
315.32068	11.1
316.07379	9.0
316.23462	97.3
316.26959	113.3
316.31586	16.0
317.23932	225.2
317.57864	34.0
319.25903	528.4
320.27289	177.0
321.27512	611.7
321.37643	5.0
322.255	81.9
323.21198	44.1
323.47452	26.0
325.25146	155.2
325.28189	73.5
326.99258	41.0
329.25064	196.8
329.28488	334.0
330.1712	41.7
330.25317	97.5
331.29443	50.4
333.23328	57.1
333.27393	664.0
333.37494	5.0
334.28134	151.5
335.2182	47.3
335.25784	122.2
335.28427	152.2
337.23154	112.1
338.33472	15.1
339.26227	16.0
339.29919	33.6
339.61044	19.0
340.26355	115.6
341.29086	16.7
341.33975	16.1
342.3168	50.6
343.01889	12.5
343.26987	13.0
343.33298	133.6
347.13763	83.0
347.26321	167.1
347.29269	280.6
347.92923	60.6
348.26364	90.5
351.24805	149.4
351.31219	26.0
353.27841	33.3
353.32068	169.1
353.37503	10.1
355.26254	187.1
355.3074	98.3
355.34546	10.0
357.26877	29.2
358.24982	59.0
360.5629	26.1
361.26773	166.0
361.31934	50.4
363.25055	36.5
365.11365	14.0
366.87	29.1
367.30109	123.2
367.3302	269.6
367.80331	42.4
368.32349	36.1
369.48917	57.9
371.29309	40.2
371.32935	502.6
373.19568	13.6
375.32504	40.3
375.35413	85.8
377.34756	40.4
379.14081	35.3
379.27097	19.2
385.18964	98.5
385.30701	113.1
385.34674	901.6
385.43277	7.1
387.2272	43.2
387.33621	260.4
388.61646	164.9
389.34061	1692.2
389.65939	39.5
390.02881	25.5
390.18362	200.0
390.33978	296.7
391.46664	30.8
393.21332	92.1
394.51489	19.9
395.32822	1299.9
396.29205	19.2
396.32608	84.1
397.31577	62.9
398.82559	113.2
399.319	114.6
399.811	32.0
403.28589	107.1
403.35526	2229.9
403.87378	17.0
403.99915	53.1
404.06949	11.3
404.35596	245.6
404.80032	31.9
404.97922	38.2
405.33112	146.6
405.37064	315.2
411.33322	58.5
413.29901	119.0
413.34012	4206.2
413.54193	8.0
414.11337	41.4
414.15067	43.9
414.33994	137.2
414.41776	27.8
414.46078	49.1
414.63495	44.0
414.67584	12.0
417.0658	108.4
417.26831	79.1
417.30115	61.4
417.33948	75.0
418.34418	69.2
421.35596	41.1
431.22525	101.3
431.2569	141.2
431.35132	4170.2
431.46805	6.0
431.5271	65.2
431.77441	88.6
432.1387	40.1
432.35718	418.5
433.25308	17.8
433.32642	90.2
434.53976	38.3
438.80048	25.3
449.15619	9.8
449.2117	59.8
449.35965	2038.5
449.64789	27.3
449.715	18.0
449.96503	7.0
450.08307	15.4
450.16019	78.2
450.26935	7.6
450.31195	33.2
450.36963	169.5
450.72449	50.5
479.30222	109.1
549.95221	15.3
583.24084	40.1
602.29034	14.5
640.06812	12.8
713.56464	37.0
728.20691	54.2
777.88757	27.2
828.28204	109.7
842.0415	87.2
842.09253	16.6
986.74701	6.1
1078.32983	15.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009I2V
PEPMASS=449.3641
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 14.0536) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009I2V
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009I2V
SCANS=2178
ADDUCT=[M+H]+
EXACTMASS=448.35680008
FORMULA=N/A
SPLASH=splash10-0f8a-0454900000-7e41313290a3f11a4d14
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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97.10378	176.0
99.04691	292.0
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107.05101	196.0
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108.80648	20.0
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111.1288	116.0
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120.04173	204.0
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124.57275	20.0
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1945.56055	20.0
END IONS

BEGIN IONS
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MSLEVEL=2
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COLLISION_ENERGY=35.0
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FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
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INCHI=N/A
INCHIAUX=N/A
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SUBMITUSER=N/A
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USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009I2W
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431.38849	63928.6
432.39236	14381.0
449.29907	1927.5
449.39807	2369.7
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009I2X
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CHARGE=1
MSLEVEL=2
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COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 15.0127; sirius atomic difference: -6C, 1H, 5N, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009I2X
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009I2X
SCANS=2180
ADDUCT=[M+H]+
EXACTMASS=449.31588115
FORMULA=N/A
SPLASH=splash10-000b-1954100000-b55fe2bd56e6613e6eff
MS2_EXPLAINED_INTENSITY=N/A
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391.94061	212.0
392.18073	196.0
394.87802	120.0
394.93729	152.0
404.5553	188.0
411.11087	192.0
411.96176	144.0
414.31735	180.0
421.87756	148.0
428.2793	92.0
429.8028	120.0
432.98608	172.0
433.29523	2932.0
434.2995	992.0
434.77484	172.0
435.31387	76.0
435.41339	172.0
447.29016	228.0
448.23239	200.0
449.10822	132.0
449.25989	128.0
449.30502	612.0
449.37241	828.0
450.26746	308.0
450.33167	1140.0
450.38559	128.0
451.08331	332.0
451.28882	460.0
451.31845	408.0
452.23526	172.0
452.34131	248.0
453.01343	196.0
453.16998	168.0
453.29419	304.0
454.94058	120.0
455.69983	184.0
476.18787	156.0
527.09668	104.0
543.27924	80.0
713.32727	92.0
736.29102	132.0
974.54736	84.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009I2Y
PEPMASS=450.325589
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 15.0151; buddy atomic difference: -3C, 5H, 1N, 1S) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009I2Y
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009I2Y
SCANS=2181
ADDUCT=[M+H]+
EXACTMASS=449.318288702803
FORMULA=N/A
SPLASH=splash10-0gba-0007900000-45e5fced8b28d3254fa3
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=N/A
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
297.25983	0.0
315.26837	0.0
317.28903	0.1
325.19464	0.0
329.28574	0.0
343.30093	0.3
345.28073	0.0
347.29538	0.1
359.29486	0.0
359.30722	0.0
361.30905	0.2
377.30228	0.0
381.31601	0.0
399.32697	0.3
415.32944	0.0
416.32181	0.0
417.26108	0.0
417.33704	0.6
418.32584	0.0
418.34592	0.0
433.29593	0.0
433.32501	0.1
433.35474	0.0
450.28583	0.0
450.33527	0.5
450.3862	0.0
450.40503	0.0
450.42453	0.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009I2Z
PEPMASS=450.332708
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 15.0222) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009I2Z
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009I2Z
SCANS=2182
ADDUCT=[M+H]+
EXACTMASS=449.325408189386
FORMULA=N/A
SPLASH=splash10-0gbd-0008900000-93e5713cb09bb1df00d5
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=SCIEX
INSTRUMENT_MODEL=TripleTOF 5600
IONIZATION=ESI
CHROMATOGRAPHY=LC
59.98372	0.0
59.98918	0.0
263.23486	0.0
315.26016	0.1
317.28452	0.1
327.26831	0.0
329.28793	0.0
343.25931	0.0
343.30026	0.6
345.28073	0.1
347.29352	0.1
359.29352	0.0
361.31039	0.2
371.29852	0.0
373.31339	0.0
377.28973	0.0
377.30756	0.0
381.31586	0.1
389.2876	0.0
397.31622	0.0
398.3093	0.0
399.32721	0.5
401.30414	0.0
414.31717	0.0
415.32492	0.0
416.327	0.0
417.22977	0.0
417.2601	0.0
417.33664	1.0
418.34146	0.0
432.02505	0.0
432.31848	0.0
433.30075	0.1
433.32986	0.1
450.21732	0.0
450.26773	0.0
450.33578	0.7
450.38647	0.0
450.42584	0.0
450.43704	0.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009I30
PEPMASS=450.328306
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 15.0178; sirius atomic difference: 4C, 1H, 1N, -3O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009I30
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009I30
SCANS=2183
ADDUCT=[M+H]+
EXACTMASS=449.321005773496
FORMULA=N/A
SPLASH=splash10-0gbd-0009800000-2af80aef7df6076dc803
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=SCIEX
INSTRUMENT_MODEL=TripleTOF 5600
IONIZATION=ESI
CHROMATOGRAPHY=LC
303.23993	0.0
315.26443	0.0
317.28604	0.1
327.26862	0.0
329.28683	0.0
341.28354	0.0
343.26392	0.0
343.29797	0.5
345.28152	0.1
346.28879	0.0
347.29544	0.1
359.29633	0.0
361.30951	0.3
371.29968	0.0
371.32709	0.0
373.29602	0.0
377.30389	0.0
377.31873	0.0
381.31281	0.1
397.3074	0.0
398.31628	0.0
399.32574	0.5
415.32101	0.0
416.32162	0.0
417.25806	0.0
417.33627	0.8
418.34283	0.0
432.04071	0.0
432.29745	0.0
432.31506	0.0
433.29361	0.0
433.32986	0.1
450.24561	0.0
450.26807	0.0
450.33505	0.7
450.41037	0.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009I31
PEPMASS=450.334581
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 15.0241) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009I31
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009I31
SCANS=2184
ADDUCT=[M+H]+
EXACTMASS=449.327280756631
FORMULA=N/A
SPLASH=splash10-0gbd-0009800000-48f0b550ad2a67c7cb32
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=N/A
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
265.1846	0.0
315.26984	0.0
317.28326	0.1
329.28717	0.0
333.27182	0.0
343.29877	0.6
343.33597	0.0
345.27771	0.1
347.29391	0.1
355.2991	0.0
359.28918	0.0
361.31003	0.3
377.30597	0.1
381.31393	0.1
397.30823	0.0
398.3266	0.0
399.32681	0.5
415.3165	0.0
415.34589	0.0
415.99567	0.0
416.33078	0.0
417.22977	0.0
417.26202	0.0
417.33475	0.9
418.34158	0.0
432.29724	0.0
432.32428	0.0
433.29257	0.0
433.32449	0.1
450.25015	0.0
450.33508	0.8
450.40054	0.0
450.44998	0.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009I32
PEPMASS=450.357941
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 15.0474; sirius atomic difference: 1C, 5H, 1N, -1O; buddy atomic difference: 1C, 5H, 1N, -1O); potential ISF/adduct/isotope [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009I32
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009I32
SCANS=2185
ADDUCT=[M+H]+
EXACTMASS=449.35064067
FORMULA=N/A
SPLASH=splash10-001j-1957500000-60e1487c2b6fa369744f
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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71.56896	144.0
71.83829	160.0
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73.4274	220.0
73.98376	204.0
74.64524	152.0
75.02701	168.0
75.23722	280.0
76.12091	160.0
76.46297	112.0
76.60383	300.0
77.31883	152.0
77.96869	264.0
78.09864	156.0
78.26035	196.0
78.29552	212.0
78.82587	216.0
79.03426	300.0
79.40405	80.0
80.04303	152.0
80.54713	164.0
80.6435	228.0
81.03671	248.0
81.07027	3236.0
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81.98073	276.0
82.54868	132.0
82.56312	224.0
82.59203	168.0
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82.95374	124.0
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84.24968	216.0
84.32268	76.0
84.34276	140.0
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85.03976	220.0
85.06322	932.0
85.17731	76.0
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85.72123	256.0
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86.06574	324.0
86.3389	96.0
87.04314	2984.0
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87.67767	340.0
87.76517	204.0
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88.01118	120.0
88.03355	88.0
88.07646	176.0
88.15111	224.0
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88.46121	312.0
88.65578	188.0
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90.67194	248.0
91.05849	336.0
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96.08944	716.0
96.82059	68.0
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101.05966	940.0
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108.21023	200.0
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970.12714	80.0
977.49304	84.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009I33
PEPMASS=450.359001
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 15.0485; sirius atomic difference: 1C, 5H, 1N, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009I33
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009I33
SCANS=2186
ADDUCT=[M+H]+
EXACTMASS=449.351701159668
FORMULA=N/A
SPLASH=splash10-02ai-3964300000-d0120206b68ba0b115cc
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
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57.06974	1140.4
57.10352	10.1
67.05448	409.8
67.13101	24.2
69.06989	1531.3
69.7346	75.6
70.07299	117.3
71.04989	41.2
71.08524	331.3
71.18215	31.1
79.05271	93.8
79.62519	27.8
80.06051	78.0
81.06956	694.0
81.10666	13.3
81.15912	75.0
82.44872	8.0
83.08517	1607.0
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83.61397	17.6
84.05423	27.0
85.10096	226.0
85.14122	5.3
85.17442	40.7
86.10516	255.9
87.56577	9.6
91.05538	241.1
93.07078	790.6
93.11857	14.7
93.15125	26.2
93.32591	24.4
95.08652	1154.4
97.06365	302.8
97.10098	803.0
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98.10086	15.6
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99.07908	487.4
101.05594	129.8
101.07626	22.1
104.10586	29.8
105.06993	154.4
105.09769	14.2
105.17251	8.0
107.08411	652.3
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108.08186	105.0
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109.10048	719.0
111.08203	215.2
111.11645	334.9
113.05886	352.4
113.10175	9.1
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117.06902	267.5
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121.06475	614.4
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122.10464	603.5
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135.08081	768.4
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135.26613	15.5
136.08202	160.7
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139.13441	31.7
139.15402	6.1
139.38609	21.1
140.11285	115.5
141.06619	37.2
141.37642	28.0
143.08461	102.2
144.08655	188.7
145.10065	959.1
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145.20178	15.6
147.07544	90.4
147.11862	558.1
147.15233	41.1
147.49857	33.0
149.09622	768.8
149.13184	812.0
149.2011	7.3
150.13306	16.2
151.14876	381.6
152.74966	26.6
154.04013	75.1
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154.12965	68.3
155.08983	60.4
155.10901	178.7
157.09932	223.3
157.11983	136.1
159.07677	215.4
159.11635	262.2
161.09196	54.0
161.1331	723.6
161.18289	13.2
161.7655	24.1
161.80954	19.0
162.10057	35.4
162.86928	39.6
163.11206	1449.0
163.14891	111.1
163.30849	21.2
163.45488	19.1
163.56415	54.8
164.11212	268.4
164.1593	15.1
165.09195	198.0
165.16162	264.1
165.63809	177.8
165.67604	12.5
165.72125	27.1
165.90417	37.3
165.93492	74.7
167.14001	241.3
167.19673	7.1
169.09851	139.7
169.12177	231.4
169.31209	32.5
169.48506	26.9
171.11243	265.1
171.24617	72.0
172.23505	21.2
173.13203	308.1
174.4924	35.2
175.02116	61.6
175.10997	209.3
175.14748	301.5
175.196	8.1
177.1275	219.8
177.1636	441.0
177.23172	6.8
177.26555	57.2
178.15417	84.0
179.011	93.1
179.10252	64.2
179.14505	343.2
179.17793	296.4
180.14461	75.5
180.43121	32.3
181.12131	1296.7
181.17465	18.0
181.4978	30.1
182.00258	22.5
182.53938	37.6
183.08223	57.8
183.11786	468.7
184.07275	177.1
185.01439	23.1
185.13022	311.6
186.13525	204.9
186.19363	8.0
187.03638	186.2
187.07372	83.8
187.11157	262.0
187.14557	89.8
189.12617	208.5
189.16376	429.9
190.16295	33.2
191.14064	250.0
191.17932	479.5
192.18262	73.0
193.12036	96.2
193.15511	127.2
193.19304	352.5
194.05704	82.2
195.13495	338.1
195.83954	17.2
196.17548	8.0
197.13217	378.0
198.02698	152.2
199.10605	30.0
199.14821	183.1
199.76956	10.4
199.86551	27.6
200.15179	124.2
201.12553	453.1
201.16519	144.0
203.10973	98.3
203.1445	299.0
203.17648	531.1
203.23276	12.3
203.52484	19.0
204.18513	16.2
205.12257	314.1
205.15686	254.0
205.19749	217.5
207.13808	302.2
207.17036	145.1
207.20889	57.6
207.23767	16.3
207.97414	59.0
208.1384	64.2
208.17491	63.0
209.15181	835.0
210.1528	60.1
210.18192	28.2
211.14757	340.2
213.12837	109.6
213.67105	65.3
214.13724	140.8
215.10103	108.2
215.14227	286.5
215.17293	227.0
215.22296	21.0
215.90207	35.2
216.17876	78.1
217.11987	42.0
217.15395	144.6
217.18993	100.8
217.22749	9.0
218.00252	11.1
218.16132	39.1
219.14047	131.1
219.21086	73.5
219.5143	6.0
219.92152	36.0
220.11945	93.4
220.17711	123.8
220.21571	9.4
220.30846	39.0
221.15034	211.7
221.69275	27.3
222.95421	68.3
223.13144	33.3
223.17029	549.2
223.77516	8.2
224.08989	97.8
224.16997	80.4
225.16551	269.8
227.13982	105.9
227.17436	66.1
228.18204	31.0
229.12276	64.2
229.18968	258.1
229.30263	7.3
229.85057	10.0
231.13583	779.8
231.17143	294.4
231.21324	221.3
232.98518	106.6
233.14786	51.0
233.1869	227.2
233.77898	19.6
235.16957	357.3
235.24326	114.2
235.49956	38.1
236.0186	98.2
237.14804	15.0
237.18843	109.4
238.18961	107.3
239.00089	89.8
239.138	87.5
239.17987	126.1
241.19112	441.4
242.53195	191.1
243.13795	402.2
243.17474	321.7
243.20436	177.2
243.26059	11.2
245.15199	222.4
245.18912	116.5
245.22179	12.2
245.43814	24.2
246.19719	42.0
246.22562	59.5
247.16925	426.9
249.14938	474.1
249.18494	421.6
249.2401	27.9
249.63974	21.0
251.0665	77.6
251.20029	813.7
251.57198	26.0
253.11392	53.2
253.15195	20.1
254.02014	88.2
254.1602	74.6
254.19136	76.8
255.20676	19.4
256.2077	30.7
257.15573	236.8
257.18527	135.1
257.23132	91.1
259.19775	114.2
259.24249	33.3
259.40366	20.3
261.1445	89.1
261.18451	272.9
261.22171	68.0
261.95276	27.1
263.19809	58.0
263.23395	139.7
263.65302	19.2
264.04507	23.0
264.19775	69.9
265.19409	91.4
267.17291	356.2
267.24744	10.2
267.53748	12.4
267.83838	32.2
268.93857	15.5
269.22342	379.8
269.27994	22.1
269.52051	18.5
271.16705	184.1
271.20428	79.8
272.08441	40.4
272.17612	58.1
273.15076	119.0
273.18198	122.3
273.22141	214.0
273.25674	122.2
275.16205	282.3
275.19876	176.7
275.22586	50.1
276.23605	82.0
277.21313	124.3
277.25565	47.6
277.79861	12.2
277.83337	44.0
278.18341	193.8
278.2186	89.4
279.16449	164.2
279.88397	12.1
280.23224	140.4
281.22495	457.7
281.31467	8.4
281.92911	37.1
283.1976	32.2
283.24442	17.1
284.2403	13.4
285.18112	179.8
285.21701	82.3
285.25989	66.1
286.13129	14.4
287.15106	62.3
287.23309	26.2
288.23599	133.1
289.17584	192.6
289.211	119.2
290.6846	9.0
291.22491	112.4
292.24097	85.2
293.17044	166.9
293.2388	214.2
293.29922	6.0
294.70645	39.0
295.20996	391.8
295.28024	7.0
297.25479	81.5
298.22699	24.1
298.25027	83.9
299.1976	295.5
299.23694	288.7
299.27466	59.5
299.82913	86.7
301.20953	97.9
301.25092	136.4
301.28711	86.8
302.22067	182.2
302.25272	62.1
302.62479	115.9
302.66187	18.2
303.19415	224.1
303.23184	107.9
303.26535	229.1
304.20615	71.7
305.13232	30.4
305.21216	113.2
305.24979	239.6
305.31302	6.0
306.12802	47.2
306.24759	279.4
307.18555	268.4
308.22971	166.2
308.26273	140.6
309.23978	79.4
311.28671	200.8
311.33704	18.4
311.37079	12.0
312.23633	63.0
313.2171	214.4
313.24973	175.1
315.22955	91.7
315.79333	27.8
316.14059	68.3
317.15909	38.7
317.20538	148.0
317.24603	381.7
317.29053	67.0
318.20844	35.6
318.246	18.9
318.27472	40.1
319.25952	320.4
319.34323	5.0
319.47998	25.2
320.22641	35.3
321.20944	494.3
321.23642	192.0
321.27911	148.3
321.31467	14.8
322.00232	15.0
322.2139	45.7
323.22852	40.3
327.23425	251.3
328.27512	38.0
329.09225	6.2
329.24365	242.6
329.27835	142.0
331.15857	99.1
331.22842	61.6
331.26785	197.8
333.22382	100.8
333.25214	204.5
333.27747	176.2
333.32083	11.0
334.25272	17.2
335.15552	74.5
335.21948	103.9
335.29254	77.0
336.2222	73.3
337.26984	109.3
338.61807	65.0
341.25266	15.8
342.24863	54.0
343.25626	167.0
345.24402	174.2
345.27603	113.0
347.29596	110.1
349.20535	8.2
349.23941	138.0
349.27756	79.0
349.30862	77.1
349.54993	27.9
349.64902	28.2
350.25714	132.4
351.25623	32.2
351.30823	22.7
352.15619	25.0
352.96625	87.1
353.29248	26.1
353.81131	56.6
355.26202	116.8
355.29776	89.8
355.83347	24.1
356.80026	71.9
358.18457	126.9
358.28427	66.0
358.35004	32.3
359.81555	32.6
361.27722	74.5
361.67557	28.3
363.25998	87.1
363.61575	29.5
363.96152	8.2
364.18173	18.5
367.7923	25.7
368.80182	263.7
369.27557	96.4
369.31168	197.9
369.34653	155.9
370.1575	76.4
370.31839	32.9
370.35773	18.3
371.29773	131.2
372.25485	27.6
373.27515	73.0
373.30759	228.5
373.37543	13.1
374.31332	64.9
377.26596	215.7
378.58105	54.3
379.30243	621.9
379.35513	70.2
379.69153	41.5
380.36267	11.0
385.80771	161.1
385.87634	6.0
386.14142	19.3
386.31464	17.1
386.81284	58.7
387.32275	538.9
387.35474	125.2
387.41541	8.1
387.52792	37.0
390.30746	107.3
390.3399	246.3
390.40164	7.2
390.79361	16.5
391.24478	53.4
391.27191	99.9
391.35379	53.8
391.7113	13.1
395.07559	43.7
396.29465	47.0
396.32635	215.8
397.31033	1019.6
397.72275	78.9
398.01352	30.0
398.31369	67.1
398.40884	12.2
398.45764	36.0
401.29373	86.2
401.3367	11.1
402.34744	15.2
403.12079	64.6
404.31778	100.1
404.3623	769.2
404.43515	8.2
404.79413	42.9
405.23853	69.3
405.33685	549.0
405.36819	198.9
405.41635	9.0
406.21594	7.4
406.3194	52.0
406.62805	33.3
407.95447	59.0
411.75363	11.2
412.92355	59.2
413.34369	35.3
414.30304	139.0
414.34274	1528.6
414.88803	22.5
415.32156	1614.5
415.35162	904.5
415.63791	17.1
415.84479	26.0
415.87427	69.6
416.09375	55.2
417.79742	53.6
417.90857	21.8
418.33911	141.9
419.30554	53.1
419.86102	35.1
423.38147	38.3
431.34677	19.4
432.35254	601.1
432.98068	11.2
433.11151	15.8
433.24158	141.1
433.3316	1423.7
433.67664	14.2
433.83737	62.7
433.97986	9.1
434.12387	13.5
434.33749	50.3
450.12781	144.2
450.17896	28.9
450.28235	54.8
450.36206	613.9
450.66925	15.1
450.73721	56.2
450.78546	82.5
451.06363	46.6
451.14053	26.9
451.23087	136.1
451.34531	243.9
451.59402	11.2
452.53156	27.0
452.59814	40.0
452.93533	25.0
453.03381	52.4
453.05576	26.4
459.08258	28.3
463.52237	25.4
478.0654	72.8
488.54504	7.1
506.35541	29.7
511.3259	21.2
567.66211	10.0
574.30157	25.2
583.14417	24.0
637.85571	19.1
996.41272	7.0
1000.9848	21.3
1014.56464	37.1
1122.38159	21.7
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009I34
PEPMASS=451.254272
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 15.9438; sirius atomic difference: -4C, -7H, 1B, 1Cl, 3N, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009I34
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009I34
SCANS=2187
ADDUCT=[M+H]+
EXACTMASS=450.246972460938
FORMULA=N/A
SPLASH=splash10-014r-0016961000-a20a44aa150ef082eec3
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
129.18526	3386.4
130.13049	5036.6
136.21176	1684.2
141.15321	2615.0
143.01378	1071.4
144.15924	2043.9
145.17914	1067.7
146.12746	4198.1
147.12473	13978.9
148.21814	922.5
150.08688	547.4
152.32339	468.0
153.11426	196.3
155.11118	3502.4
156.1794	784.2
157.2179	940.9
158.2662	862.7
159.21463	2648.3
161.26169	1082.8
162.16901	1435.3
163.25867	423.6
166.26457	408.2
167.28151	1433.0
168.26102	330.9
169.08215	108.7
170.12471	1884.8
171.21568	1232.8
173.14272	941.6
175.13063	8130.7
176.11905	457.5
177.26701	1069.4
182.19949	874.9
183.19989	1067.7
185.22713	4497.3
186.33609	1739.0
187.17285	7490.2
188.28346	2092.2
189.08881	1760.3
190.20605	7559.7
191.25266	194.8
192.26486	1930.2
193.19943	2075.1
194.42801	1520.4
195.20329	4186.9
196.29019	546.5
197.32565	1061.5
198.18173	356.6
199.25621	2846.8
200.23193	10283.9
201.13664	4783.5
203.19949	2414.4
204.18845	1044.7
205.24799	212.3
207.22156	523.6
208.16478	312.2
211.19092	1142.9
213.17809	5591.4
214.21274	1759.9
215.25964	586.7
217.26085	838.1
218.18207	83312.5
219.20662	5987.9
220.35388	1631.1
221.18925	12447.2
222.492	438.3
223.10104	1443.0
224.24239	1293.5
227.31067	4715.9
228.33641	1278.8
229.14087	659.5
230.62234	111.2
231.24005	10378.8
232.14252	898.6
234.43288	196.0
235.27557	1154.5
241.12088	34842.8
242.22055	3254.3
243.19885	3482.6
244.22098	1817.3
245.2919	783.1
246.49387	1355.4
247.24033	908.3
248.37979	104.8
249.25858	6055.3
250.5217	684.3
251.34811	328.0
253.27234	190.1
254.52661	1682.5
255.40372	1868.4
256.53101	2334.3
257.28259	457.9
258.22726	1242.4
259.14233	26265.2
260.32004	2063.7
261.15305	484.7
262.29758	1410.7
263.29251	1089.8
264.245	1206.6
265.91187	4223.9
267.25461	1066.2
268.22363	161.6
269.55426	515.6
271.11447	277.4
272.40793	671.0
273.34027	195.8
274.35834	3592.8
275.22598	430.6
276.28845	1484.5
277.33237	2509.7
278.29193	876.6
279.30887	374.9
280.254	251.1
282.66467	579.6
283.80759	1760.2
285.17471	401.7
286.24634	303.6
287.42813	1839.4
288.35956	3099.7
289.34549	1483.5
290.90109	1352.8
291.9577	2523.8
294.35736	3819.8
295.24933	955.6
295.99954	2003.1
297.23102	164.3
298.37317	1176.6
299.14871	809.1
300.26941	1020.8
301.23874	2423.1
302.19946	1473.6
303.2316	13205.6
304.341	3720.5
305.30386	2949.5
306.24832	8967.8
307.37646	1670.9
308.43063	1919.5
309.22241	533.2
310.31033	66.0
311.3331	1248.0
312.33334	719.3
313.30237	2988.2
314.27164	2627.6
316.21686	2927.3
316.92584	2510.3
317.90302	958.6
320.28204	489.9
321.25714	378.7
322.35922	119845.4
323.46109	3449.9
324.39066	239.9
326.19849	84775.1
327.24002	11326.4
328.31024	18829.8
329.28711	18224.4
330.30496	6780.9
331.35583	4257.9
332.28781	2736.3
333.4086	4693.7
334.44714	4699.2
335.31741	690.9
336.28491	1684.2
337.41245	609.6
338.26639	687.6
339.3595	2235.6
340.24435	619.0
341.32892	264.1
342.91287	757.3
343.59991	275.1
344.37915	973.8
346.2793	528590.6
347.28717	57183.9
348.11252	3202.3
349.47577	5460.8
350.27332	11059.3
351.26517	6533.6
352.21066	5942.7
354.21054	283320.8
355.38873	46218.4
356.43573	19800.5
357.46701	6872.5
358.52209	6840.5
359.341	18836.9
360.48337	4653.1
361.4978	5777.2
362.39856	4584.6
363.32733	4175.8
364.31131	5148.2
365.29138	2038.4
366.1051	2003.8
367.26855	633.4
368.52676	4819.7
369.75143	804.2
372.24118	22863.1
373.50443	6252.5
374.45731	4788.5
375.56967	3214.1
376.35968	2202.8
377.24405	13296.1
378.44641	4090.8
379.33701	8955.2
380.45926	9536.5
381.5054	2610.9
382.65326	4044.6
383.64963	4546.4
385.07123	3446.1
387.02328	4592.5
388.48145	2444.7
389.57632	1070.4
390.20065	960.6
391.36795	2979.6
392.20905	1809.0
393.40909	3869.3
394.46426	1875.8
395.43561	546.1
396.29126	1280.1
397.2594	1066.4
398.3103	3599.9
399.4577	2685.0
400.28918	10478.4
401.30402	4290.9
402.88391	1355.4
404.46002	3849.9
405.37878	5345.7
406.40854	6931.2
407.51306	6220.6
408.45288	2764.0
409.35071	1486.9
410.14453	733.5
411.50015	4101.3
412.51413	3448.2
414.2002	6890.1
415.19003	4014.7
416.48145	25408.1
417.34799	771926.8
418.32376	82635.0
419.17294	3181.6
420.32529	6256.4
421.17041	5321.7
422.22699	15519.3
423.36819	6560.5
424.44666	1073.6
425.37067	2744.1
426.60129	1956.5
428.02216	7494.0
429.08624	5635.6
429.86771	3988.8
430.89734	8903.5
432.54202	14947.6
433.45663	37749.1
434.32428	4676.6
435.5704	11128.0
436.58887	8230.0
437.5123	6006.2
438.49438	14294.8
439.35977	109276.8
440.49506	16684.9
441.55072	79347.6
442.40683	308441.6
443.2999	12742.9
444.33646	33602.7
445.09174	11429.6
445.77286	5042.5
447.08405	331.6
447.70721	645.6
449.543	1329.4
450.47665	351.6
454.59201	516.2
456.1178	439.6
457.35571	4654.9
459.13135	1917.6
462.29871	300.3
463.55167	715.9
464.73578	1057.3
466.20139	17130.2
467.32962	381265.1
468.31119	67358.3
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469.82812	2629.9
470.53506	1792.0
472.0365	8750.9
473.59283	5295.9
474.51733	4410.8
476.17197	3334.7
477.51312	2711.5
479.72678	2449.2
481.68896	1155.3
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483.2428	634.6
484.66879	2127.7
485.44296	5590.9
486.38672	3284.4
487.69003	4457.9
488.44922	769.7
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490.30518	2021.9
491.62741	1468.3
492.49231	128.0
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494.72147	1442.9
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500.84579	165.9
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503.17825	3406.7
503.94308	3456.1
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507.23416	3710.5
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510.40485	9208.7
511.37543	4323.4
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513.43689	4145.7
514.41302	1922.3
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516.35254	498.0
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523.42639	49285.7
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632.02557	555.6
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644.45892	26623.2
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668.11353	619.2
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683.61688	1522.5
684.42181	4789.7
685.07959	621.0
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695.35516	208.4
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700.61957	983.4
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702.5993	613.3
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708.63135	6078.0
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710.57483	25056.7
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715.46606	6094.2
716.48242	3604.8
717.66711	1336.3
718.49554	1418.4
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720.6051	690.0
721.59888	186.8
722.57196	231.3
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725.45642	1087.3
726.56067	902.7
727.49988	518.5
728.53589	2364.2
729.48828	667.1
735.56671	560.3
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737.6134	32317.7
738.47028	11579.3
739.66266	1626.4
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752.5141	557.5
753.40216	3993.0
754.57263	2175.5
755.63763	5146.8
756.54559	2801.7
758.29358	508.7
759.1853	867.5
765.44891	433.4
766.59772	180.0
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771.67737	462.7
772.72461	1179.5
773.48083	1219.4
774.5907	848.0
775.47223	1004.7
776.60187	500.0
779.53302	681.3
780.38269	922.4
782.01056	134.5
784.37897	415.6
787.5061	574.4
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789.88367	817.5
795.69611	219.7
800.64673	140.9
804.76825	238.9
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813.64172	303.9
816.4657	487.0
825.69287	862.6
826.62567	225.8
828.46283	535.4
840.74402	386.0
888.43744	406.4
896.30804	186.8
901.49579	341.3
906.61658	151.5
END IONS

BEGIN IONS
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PEPMASS=451.302155
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 15.9917; sirius atomic difference: 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009I35
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009I35
SCANS=2188
ADDUCT=[M+H]+
EXACTMASS=450.294854541016
FORMULA=N/A
SPLASH=splash10-0v7j-0539200000-03bfc2bcf971b12fc393
MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
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50.67727	269.6
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101.51194	335.6
107.68591	309.6
109.1009	2340.4
111.00497	2773.4
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113.05941	840.0
113.51532	333.1
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119.0856	509.8
121.10117	1107.9
121.36947	344.4
123.04141	3450.2
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123.11663	1709.5
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137.05779	943.1
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137.13249	587.6
139.07449	431.9
139.1118	755.8
149.13206	342.1
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155.1071	347.5
161.13196	419.3
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165.16307	341.2
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173.1335	356.4
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182.05305	339.4
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191.10464	693.8
193.08347	2754.2
195.10036	831.6
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293.20877	1963.2
295.15311	813.1
303.26437	2001.3
305.2085	405.4
305.24438	421.2
307.22449	525.4
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315.26633	915.0
317.20975	563.9
319.22351	8742.8
321.20441	1304.0
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331.22488	1034.5
331.25879	494.9
333.20578	486.8
333.23932	7369.7
335.18277	892.6
335.21994	3442.2
337.23862	533.1
345.27652	3052.7
347.25455	518.1
347.29382	611.3
348.18347	729.6
349.23425	8412.4
349.26944	356.2
351.25116	430.0
359.25507	3175.9
361.22989	462.2
361.26758	1401.1
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363.29266	1541.2
363.32492	1300.5
371.29126	763.4
373.27029	7066.4
375.2489	1061.9
377.26529	9939.8
387.32642	821.1
389.30029	592.5
389.33875	847.8
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393.26031	1079.2
400.00381	374.5
405.33481	777.7
410.13596	542.4
415.32562	1470.3
423.13367	411.1
428.13815	886.3
433.28445	1526.6
433.33005	1082.4
446.14868	2943.1
450.3259	542.9
451.29874	10954.2
451.34088	3759.2
END IONS

BEGIN IONS
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PEPMASS=451.34092
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 16.0304; sirius atomic difference: 1C, 4H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009I36
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009I36
SCANS=2189
ADDUCT=[M+H]+
EXACTMASS=450.333619657702
FORMULA=N/A
SPLASH=splash10-0aba-2942000000-9d56c3dab7e4b78142bf
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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57.03395	70651.2
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67.05449	16847.9
68.36691	1414.9
69.03371	2988.3
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71.0858	10103.9
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75.04421	3271.5
79.05437	14338.0
81.06998	92838.9
83.04928	8776.7
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85.06479	38285.0
85.10104	1875.4
87.04391	1731.7
89.05986	2301.2
91.05429	7349.7
93.06989	40350.7
93.7767	1777.8
95.04926	2005.1
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97.06458	15808.2
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105.06978	25594.9
107.08551	86378.4
108.08897	2870.4
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111.08044	209603.6
111.11688	15421.6
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113.09614	14596.2
119.08556	54473.9
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121.10112	102347.9
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124.12001	2728.2
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125.09599	22784.3
125.13251	3797.9
127.07527	8266.3
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259.20401	14349.9
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266.64075	1686.1
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447.34592	27974.1
448.34924	8468.3
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451.33722	5221.2
452.31567	10981.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009I37
PEPMASS=452.393165
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 17.0827; sirius atomic difference: 1C, 9H, 2N, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009I37
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009I37
SCANS=2190
ADDUCT=[M+H]+
EXACTMASS=451.38586514
FORMULA=N/A
SPLASH=splash10-000i-2421900000-6fc4aa9a4c6eabbbf3f6
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
89.05898	168.0
90.0487	23.0
98.98291	230.0
99.11635	22.0
114.09203	25.0
116.99033	37.0
123.08646	38.0
133.08315	148.0
134.091	49.0
141.16312	67.0
151.09227	17.0
174.94957	21.0
176.99605	28.0
177.11313	29.0
178.13092	28.0
183.16934	20.0
195.12624	46.0
195.91267	18.0
195.94606	17.0
197.22688	51.0
208.10435	21.0
217.1947	24.0
221.13881	22.0
239.08653	20.0
239.14975	148.0
240.14809	29.0
241.24675	18.0
265.15485	17.0
285.27151	48.0
329.23593	23.0
329.28537	22.0
330.32504	21.0
346.76321	23.0
347.29367	27.0
365.18115	21.0
390.54446	23.0
391.32437	27.0
399.2688	20.0
401.26651	25.0
433.14215	25.0
435.36725	729.0
436.36517	113.0
436.4097	38.0
450.33112	21.0
450.38745	18.0
451.32404	28.0
452.30386	41.0
452.39166	87.0
452.52271	18.0
453.36551	25.0
453.40155	32.0
457.34702	224.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009I38
PEPMASS=453.333
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 18.0225; sirius atomic difference: 4C, 2H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009I38
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009I38
SCANS=2191
ADDUCT=[M+H]+
EXACTMASS=452.3257
FORMULA=N/A
SPLASH=splash10-0kts-1932200000-5bc490fb94a2262c08d8
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
75.63181	2230.0
79.05383	3369.1
81.0696	16152.5
83.08511	8973.8
93.06924	7713.4
95.08488	48215.5
100.07662	2423.1
105.06936	9285.6
107.04836	8505.4
107.08482	16042.3
108.05138	2991.9
109.0642	5375.6
109.1004	27566.2
111.0797	9918.5
119.08468	19947.8
120.06458	14653.4
121.10032	23248.7
123.1159	10363.5
125.09545	4264.0
131.08461	3579.4
131.3156	2971.2
133.09987	16313.6
135.11548	14048.0
137.13184	4664.1
143.08449	5786.2
144.98418	2560.4
145.10023	17949.8
147.11595	17286.7
149.13144	9734.9
152.34465	2974.9
157.1002	10891.8
159.11588	26557.3
161.13171	18660.9
163.14694	7250.0
169.1006	4369.1
171.11568	8644.3
173.13159	14105.6
175.10997	3492.1
175.14702	15807.3
177.16296	7558.4
183.11467	3505.4
185.13109	11209.5
187.14687	18127.0
189.16252	23585.3
191.14331	2795.1
197.1311	8520.0
199.14714	18962.9
201.16226	33382.8
203.14261	6880.2
203.17812	5863.3
205.15753	8706.1
207.13661	3825.9
211.14651	6177.1
213.16283	11862.0
215.17833	8135.7
217.15744	19825.7
219.17276	5734.6
221.15182	7174.6
223.14717	2942.6
225.16217	4767.1
227.17815	6691.4
231.17285	4589.8
233.15068	2854.2
235.16792	11107.4
239.17673	3527.6
241.19339	11472.2
245.18887	3448.9
247.16734	4498.3
253.19264	5851.7
259.20401	6656.0
267.20911	11048.1
273.18387	3117.0
307.24249	3324.6
311.2345	5476.4
317.20453	46879.8
325.24878	2925.3
327.1734	3195.5
328.28006	3136.7
329.28726	4176.6
346.29251	10683.4
347.2966	28267.4
351.92218	2801.3
353.24524	3635.4
355.26028	4607.2
365.24295	3722.7
371.15955	4837.5
374.99698	3084.0
379.26126	3190.1
381.2764	3585.8
389.3172	5629.8
407.32779	35412.9
435.32306	69247.8
439.46817	3490.5
453.33392	35761.4
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009I39
PEPMASS=453.335556
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 18.0251; sirius atomic difference: 4C, 2H, -2O; buddy atomic difference: 4C, 2H, -2O); potential ISF/adduct/isotope [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009I39
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009I39
SCANS=2192
ADDUCT=[M+H]+
EXACTMASS=452.32825604
FORMULA=N/A
SPLASH=splash10-0udi-0456900000-002fa0292ceea3760e76
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
81.06752	132.0
81.08363	32.0
83.08284	196.0
88.7502	20.0
93.05053	20.0
95.04784	256.0
95.09048	276.0
97.09867	236.0
99.04475	164.0
101.50524	20.0
104.7189	20.0
105.07317	260.0
107.08382	104.0
109.06577	184.0
109.10211	156.0
111.11826	168.0
113.06091	172.0
114.06509	308.0
115.07158	420.0
119.08749	180.0
119.68483	20.0
121.10246	324.0
123.08403	228.0
123.11777	352.0
125.07035	180.0
125.09481	232.0
125.12817	120.0
126.06612	236.0
127.07257	192.0
129.07489	360.0
129.51569	20.0
130.36322	20.0
130.64027	100.0
131.07373	300.0
133.10352	232.0
135.07405	60.0
135.11559	200.0
136.38029	20.0
137.10327	84.0
137.12888	176.0
141.08902	128.0
143.0724	248.0
143.10806	200.0
145.09938	452.0
147.12166	280.0
148.07326	72.0
148.10712	224.0
149.09633	312.0
149.12743	116.0
151.10767	152.0
156.22101	20.0
157.10434	232.0
158.26765	88.0
159.11662	212.0
160.46861	112.0
160.93231	60.0
161.06096	156.0
161.13414	204.0
163.11377	268.0
163.14658	172.0
164.14857	180.0
165.11531	196.0
167.09071	168.0
167.11128	200.0
169.11923	256.0
171.0836	284.0
172.09496	240.0
173.09895	256.0
173.13187	120.0
173.24437	80.0
174.13254	192.0
175.10951	192.0
175.14136	180.0
177.12617	180.0
177.16774	200.0
178.09244	152.0
178.11897	228.0
179.09135	48.0
179.29094	20.0
181.11632	148.0
182.10757	308.0
183.12958	248.0
183.17717	180.0
184.10361	208.0
185.13124	176.0
186.14148	288.0
187.07999	200.0
187.11536	480.0
187.14525	440.0
189.12488	408.0
189.15768	80.0
191.18179	460.0
194.13892	312.0
196.34448	20.0
197.88795	128.0
199.13158	260.0
201.16217	196.0
201.76038	68.0
203.14357	176.0
203.18607	184.0
204.18941	272.0
205.11758	180.0
205.15585	364.0
205.19583	228.0
207.12119	176.0
208.10942	20.0
210.11601	196.0
212.04826	188.0
212.2162	200.0
213.14975	248.0
214.06207	104.0
214.83354	116.0
215.17909	432.0
215.60641	64.0
215.84	84.0
216.15555	152.0
217.12407	360.0
217.14601	172.0
217.19803	312.0
218.09183	240.0
219.1765	536.0
219.91879	60.0
221.11441	232.0
221.16466	144.0
222.23323	280.0
227.13657	364.0
227.17772	140.0
231.1302	172.0
231.17062	184.0
231.20992	168.0
233.15466	420.0
233.19109	148.0
233.23056	152.0
235.77559	44.0
236.11148	148.0
237.14511	216.0
239.12076	208.0
240.14554	180.0
241.12004	180.0
241.19502	220.0
242.12125	152.0
243.20667	184.0
244.17648	188.0
245.12799	216.0
245.15912	260.0
245.21942	204.0
247.19592	208.0
248.15329	148.0
249.14075	144.0
249.21605	212.0
249.75615	20.0
251.12152	140.0
251.15829	220.0
253.18922	196.0
255.13828	228.0
255.1897	228.0
255.2146	144.0
256.07916	204.0
256.17462	196.0
257.16098	140.0
257.21616	200.0
259.23831	176.0
261.18488	168.0
261.22342	180.0
262.17215	144.0
263.23868	156.0
266.12039	76.0
266.17053	176.0
267.22092	324.0
268.21301	188.0
268.26511	232.0
269.15475	144.0
269.22272	192.0
271.23959	104.0
271.65884	304.0
272.20633	200.0
275.15305	212.0
275.27283	228.0
276.27209	140.0
277.28415	208.0
281.19412	200.0
285.15112	132.0
285.18185	132.0
285.20871	256.0
287.24014	244.0
290.98544	180.0
291.18216	208.0
292.18036	192.0
292.24493	156.0
293.10876	100.0
293.20068	108.0
293.22452	132.0
295.21814	260.0
297.22205	276.0
297.25864	212.0
298.22501	280.0
299.19794	204.0
299.24307	168.0
299.26712	72.0
300.75122	20.0
301.22028	172.0
301.25476	248.0
301.29272	432.0
302.22861	280.0
304.0527	20.0
306.29269	240.0
307.44272	64.0
309.22571	224.0
309.28864	172.0
310.22281	212.0
311.23557	472.0
312.19727	168.0
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313.20972	160.0
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314.29782	236.0
315.23611	148.0
315.26425	200.0
319.24704	192.0
320.25735	152.0
321.18658	256.0
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324.27939	136.0
325.21442	240.0
325.25296	792.0
325.28693	528.0
326.25925	236.0
327.22876	144.0
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332.25015	124.0
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333.32507	180.0
334.25705	140.0
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338.21951	168.0
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339.26035	188.0
340.27515	2296.0
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342.12076	128.0
342.27921	180.0
343.129	112.0
343.21371	56.0
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343.31558	116.0
343.74057	88.0
344.07608	68.0
345.31619	236.0
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350.28793	124.0
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351.30753	292.0
352.2179	160.0
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353.28592	188.0
355.32141	128.0
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367.35696	196.0
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369.33716	96.0
371.3269	152.0
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373.30264	172.0
373.55173	100.0
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384.32523	176.0
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391.04599	64.0
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393.30518	160.0
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435.08267	104.0
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436.33325	404.0
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438.28979	124.0
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439.20175	144.0
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446.49353	112.0
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448.60059	20.0
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450.03754	80.0
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450.31525	124.0
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455.53995	140.0
455.80414	80.0
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455.96542	72.0
456.05881	64.0
456.35693	756.0
456.52594	108.0
456.82303	116.0
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457.04431	60.0
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501.30695	144.0
507.01605	20.0
513.3924	124.0
516.97064	20.0
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553.54852	20.0
578.23785	20.0
586.97095	20.0
587.6792	20.0
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793.28387	20.0
813.86401	20.0
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855.00104	20.0
898.37329	20.0
920.30804	48.0
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955.09113	20.0
1000.76294	156.0
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1045.1864	20.0
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1186.25696	20.0
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1221.41309	20.0
1253.91272	20.0
1256.70911	20.0
1263.20813	20.0
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1305.19629	20.0
1379.64441	20.0
1421.90491	20.0
1434.38354	20.0
1436.9447	20.0
1442.89661	20.0
1448.88367	20.0
1470.81995	20.0
1521.02734	20.0
1601.01111	196.0
1606.71948	20.0
1615.3772	20.0
1816.7262	20.0
1956.99353	20.0
2003.97083	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009I3A
PEPMASS=453.33637
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 18.0259; buddy atomic difference: 4C, 2H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009I3A
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009I3A
SCANS=2193
ADDUCT=[M+H]+
EXACTMASS=452.32906955
FORMULA=N/A
SPLASH=splash10-0udi-0464900000-a9ab00c2f922d8cb99fc
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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1951.62158	20.0
1962.96814	20.0
1967.97461	124.0
1974.08264	20.0
1975.43433	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009I3B
PEPMASS=453.339478
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 18.029; sirius atomic difference: -2C, 2H, 4N, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009I3B
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009I3B
SCANS=2194
ADDUCT=[M+H]+
EXACTMASS=452.332177539063
FORMULA=N/A
SPLASH=splash10-052b-1829400000-52f9888b45bda3b818df
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=Bruker Daltonics micrOTOF series
IONIZATION=ESI
CHROMATOGRAPHY=LC
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444.45364	11.0
444.70129	304.0
444.94995	18.0
445.21234	240.0
445.69843	40.0
445.89639	16.0
451.27625	45.0
452.24329	37.0
453.25906	44.0
453.41873	27.0
453.72287	81.0
454.2688	96.0
455.2868	122.0
456.3252	60.0
474.1059	12.0
546.70245	21.0
560.48566	17.0
567.18921	35.0
589.23267	16.0
592.52698	35.0
608.32489	23.0
654.2785	29.0
1312.85767	45.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009I3C
PEPMASS=454.355499
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 19.045; sirius atomic difference: -5C, 1H, 1B, 6N, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009I3C
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009I3C
SCANS=2195
ADDUCT=[M+H]+
EXACTMASS=453.348199267578
FORMULA=N/A
SPLASH=splash10-0uei-1637900000-eb51a618603851aed60b
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=Bruker Daltonics micrOTOF series
IONIZATION=ESI
CHROMATOGRAPHY=LC
89.0514	15.0
91.04506	74.0
93.0603	31.0
95.4315	12.0
95.98536	11.0
97.00092	36.0
97.09098	84.0
97.3017	20.0
99.03473	37.0
101.05041	36.0
105.06221	160.0
107.08537	64.0
107.42198	18.0
109.09776	122.0
111.1084	87.0
111.57144	25.0
112.11295	47.0
117.07102	30.0
118.09235	26.0
119.08289	100.0
121.10207	79.0
122.09617	28.0
123.07013	103.0
125.08968	38.0
125.40195	22.0
127.11112	81.0
131.08936	42.0
131.21184	19.0
132.1021	26.0
132.95143	16.0
133.07942	310.0
134.08028	69.0
135.10385	82.0
139.07393	65.0
139.68793	18.0
143.07236	56.0
147.11034	41.0
148.12082	25.0
151.14583	40.0
157.10219	35.0
158.05618	17.0
160.46455	23.0
161.91782	76.0
162.03998	18.0
177.11748	36.0
181.02533	43.0
199.19771	35.0
261.21185	36.0
264.63498	16.0
266.98685	45.0
269.85046	30.0
270.17468	11.0
273.20334	35.0
275.25208	41.0
279.1969	27.0
280.2417	26.0
282.88284	16.0
283.17584	250.0
284.16977	49.0
284.5368	20.0
285.26288	28.0
285.80609	11.0
287.19775	39.0
288.0838	28.0
288.2471	39.0
290.24719	31.0
291.1937	67.0
292.2551	38.0
295.1777	37.0
296.32153	11.0
297.18707	86.0
299.60699	29.0
301.03146	40.0
302.13754	29.0
305.26016	35.0
309.2099	19.0
311.22949	111.0
311.68106	26.0
313.21927	49.0
315.17609	63.0
317.20166	30.0
319.21783	397.0
320.23227	62.0
321.03745	11.0
329.29031	41.0
331.20261	21.0
337.14771	29.0
337.25052	31.0
339.88516	23.0
341.2088	103.0
345.28525	93.0
347.29282	57.0
347.75064	13.0
348.28873	62.0
348.53967	13.0
348.98431	20.0
349.27527	70.0
350.31577	29.0
351.396	17.0
355.98883	27.0
357.2229	24.0
359.32022	55.0
360.55328	16.0
363.28909	33.0
365.29282	55.0
366.2944	53.0
367.65854	22.0
371.1564	140.0
374.34848	28.0
374.46329	26.0
380.7952	18.0
382.82108	26.0
384.9328	21.0
385.25858	37.0
385.35504	21.0
385.71295	14.0
386.2193	11.0
387.20093	41.0
389.24213	29.0
390.25754	45.0
393.30112	111.0
393.45917	16.0
393.93536	22.0
394.32825	42.0
401.39069	20.0
403.24182	28.0
405.30728	15.0
406.35611	30.0
408.2182	18.0
411.28018	33.0
412.56882	19.0
413.276	51.0
416.16669	48.0
417.27301	30.0
418.33667	36.0
419.2991	31.0
420.25027	31.0
421.23428	41.0
421.34134	20.0
422.23712	27.0
427.11127	24.0
435.3295	37.0
437.07367	39.0
437.33862	564.0
438.12018	12.0
438.34583	212.0
439.33051	59.0
441.32834	27.0
443.13364	26.0
446.4407	12.0
451.04269	17.0
452.30103	103.0
452.50967	696.0
452.83398	16.0
453.07614	34.0
453.29724	109.0
453.51291	132.0
453.82895	23.0
454.28452	76.0
454.51489	37.0
455.02267	17.0
455.27899	165.0
456.30948	43.0
456.4252	46.0
457.25931	90.0
463.22781	18.0
507.33051	25.0
542.65692	48.0
680.59857	43.0
696.61035	23.0
713.42615	31.0
748.9516	38.0
792.17859	18.0
1003.61646	27.0
1206.60608	29.0
1269.73889	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009I3D
PEPMASS=455.256653
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 19.9462; buddy atomic difference: 5C, -8H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009I3D
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009I3D
SCANS=2196
ADDUCT=[M+H]+
EXACTMASS=454.24935283203104
FORMULA=N/A
SPLASH=splash10-000m-0002921000-a4a37f69aba993c376b1
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
130.21201	2.7
141.39954	8.6
147.34502	7.9
169.32764	6.7
175.15622	37.2
180.28914	6.8
186.11206	10.9
187.18103	107.8
195.3699	2.6
196.52065	12.7
199.15793	28.1
203.01508	4.4
205.22404	12.4
208.07489	4.5
211.2637	9.1
212.25957	9.0
214.45163	12.4
215.2175	91.4
216.20911	9.5
217.20462	25.6
218.12587	14.8
219.92212	6.4
226.32764	16.2
231.81277	28.2
232.66376	17.3
233.36867	7.0
243.21643	13.5
244.19614	23.6
246.47861	11.4
247.22745	21.2
248.26929	27.9
249.23541	12.5
252.60577	8.8
253.34906	14.1
255.34845	5.5
266.16068	12.6
270.26947	21.9
271.11816	9.8
272.26599	23.3
275.46457	15.7
278.27231	18.9
279.23364	20.3
280.27502	7.4
281.92325	8.9
283.10318	8.7
285.34692	6.0
288.26337	8.8
291.22079	5.5
292.52051	7.3
294.11243	4.8
296.49005	10.1
297.37018	9.9
299.07413	25.5
301.1633	4.2
303.1059	24.0
304.65375	34.1
307.47256	32.4
308.09854	15.1
309.20206	11.9
311.70764	26.7
314.11926	6.5
317.35919	27.1
319.94183	6.7
322.55875	30.9
323.23361	17.9
323.83957	4.3
325.59738	19.6
326.27237	3.4
328.32092	31.8
329.28726	22.5
332.21201	15.5
333.23566	7.0
337.1973	20.8
338.26407	8.4
338.87274	14.0
340.12204	29.3
341.27542	110.0
342.41977	64.3
345.09314	24.0
346.39423	23.2
347.29614	18.3
348.44122	60.9
349.65527	57.9
351.47726	43.5
354.17752	18.1
354.81497	7.0
356.05304	49.1
356.82092	50.2
357.69345	10.1
360.1088	3.9
361.33282	15.9
364.08124	25.5
364.9267	35.6
366.85913	20.5
368.48734	61.1
369.15207	302.8
369.948	39.0
370.96558	9.2
372.13586	19.0
372.89169	9.3
374.11942	18.5
374.96915	19.4
375.94702	16.4
376.85873	25.9
378.06186	7.8
379.84875	5.2
380.94284	5.7
381.95645	89.3
383.68332	45.9
385.04996	73.3
385.8876	28.1
387.3215	10.7
388.51669	72.0
389.54126	15.1
390.63922	6.3
391.89752	73.8
392.90149	70.9
393.71759	59.4
394.80823	21.8
396.1687	21.7
396.85785	6.5
398.02499	10.1
398.94284	22.1
399.90518	16.1
401.92865	23.5
405.4874	14.2
406.81854	22.8
408.96677	85.6
409.90933	202.8
410.82831	120.9
411.99799	83.9
414.01599	27.7
415.1123	18.7
418.31683	26.2
419.26266	77.8
420.20297	40.4
421.80579	3.4
422.64114	105.4
424.58224	157.3
425.56247	80.6
427.12546	87.6
427.79761	23.7
428.66812	126.2
429.37027	63.6
430.60693	30.0
432.11728	114.5
432.99188	34.7
434.16583	89.9
435.32751	162.2
436.89371	700.6
437.91678	592.6
439.2749	330.9
440.50665	131.0
441.81073	180.2
442.45071	181.7
443.53055	376.3
445.29288	207.6
446.04114	502.0
446.73941	325.8
447.41153	93.3
448.39954	329.0
449.69275	37.7
453.80795	21.4
454.75595	57.1
455.92996	72.0
456.81491	34.2
457.55115	48.3
460.61383	15.4
465.44705	12.8
467.54633	113.8
468.48904	70.7
469.43488	27.5
472.13974	21.6
472.79141	4.3
473.88098	28.7
474.8862	27.8
476.33411	49.0
477.44455	7.0
478.66187	38.8
480.40125	93.8
481.33655	48.7
483.75845	70.7
487.0145	38.5
489.2157	68.5
491.36908	23.2
492.46481	4.1
494.25476	8.4
495.38165	18.3
496.62775	28.6
499.40231	56.0
500.34448	3.7
502.29288	21.0
509.29395	14.7
517.77264	48.5
519.37445	60.0
521.42041	46.2
522.18396	14.5
523.92188	24.2
527.37549	21.4
528.15936	34.9
534.7337	43.7
536.18829	26.5
538.94049	31.6
541.44598	643.8
542.58704	63.8
544.55646	5.6
545.40265	35.0
552.07477	71.7
554.03137	12.0
556.89838	21.1
558.83118	60.2
561.04321	26.4
563.06073	25.9
564.75012	36.0
566.62598	9.4
567.63263	8.5
571.40472	26.4
577.54968	19.6
578.27661	21.7
579.32703	8.6
580.49115	36.5
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586.66681	4.8
594.44556	32.9
595.51636	36.7
601.16187	39.1
605.5542	18.5
608.53949	39.1
609.62585	11.2
610.35529	18.3
615.64886	4.0
616.69	16.1
618.35699	14.4
620.2038	73.7
621.48761	15.3
623.43158	8.5
624.74908	20.3
628.80591	33.1
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634.39801	14.9
635.64545	19.5
636.63409	7.9
638.5188	11.9
639.44916	13.0
640.5506	68.9
643.44446	9.5
647.41125	6.4
649.38837	10.3
651.71436	12.8
653.3078	7.0
654.52197	22.0
655.88196	20.8
660.63885	13.7
661.42969	28.5
662.47015	8.2
666.29395	6.7
678.4834	7.4
691.41174	5.6
694.42493	296.5
695.44836	101.7
696.53357	111.8
697.5155	23.6
704.81458	12.1
708.45825	9.6
709.53003	7.2
712.57941	8.4
719.7074	23.1
729.41327	9.1
742.04718	20.5
755.46979	10.6
757.91553	3.4
759.55463	22.2
762.49207	5.8
763.5592	20.7
764.67578	3.7
765.56189	14.9
766.70148	19.6
771.79077	22.7
819.55048	12.9
850.56238	5.1
864.78784	24.8
866.50098	9.3
869.70135	3.5
888.74261	6.7
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009I3E
PEPMASS=455.315679
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 20.0052; buddy atomic difference: 3C, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009I3E
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009I3E
SCANS=2197
ADDUCT=[M+H]+
EXACTMASS=454.308379062925
FORMULA=N/A
SPLASH=splash10-0uy0-3911000000-d2fbb15849dba114ec88
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
52.7649	853.6
52.94991	754.7
55.01844	1450.1
55.05479	17056.8
56.05006	80201.8
57.03407	3957.8
57.07043	10514.3
57.21541	852.0
58.06564	1143.2
59.04977	3669.5
61.01116	15914.0
61.56167	784.9
61.91832	778.8
65.75705	808.1
67.05466	32098.2
68.84227	845.0
69.03396	2010.7
69.07031	33184.7
69.19367	779.1
70.06554	30712.7
70.0674	1695.8
70.07365	1643.0
71.04963	5696.7
71.06892	6112.3
71.08594	11369.4
71.40038	869.3
72.08115	37177.9
73.02872	1000.6
73.06523	1376.1
78.71497	843.1
79.05457	14142.8
80.05473	952.2
81.07018	118282.7
82.0735	5746.8
83.04946	7312.4
83.08578	31006.8
83.0881	1581.3
84.08105	15723.1
84.08913	1078.7
84.24773	885.9
85.02872	1596.4
85.065	6811.2
85.07761	887.6
85.10138	4363.1
86.09673	10969.9
87.43166	859.7
87.56166	925.1
88.20923	1013.8
89.05983	8168.0
91.05438	11857.9
93.0701	56942.1
94.07353	1894.4
95.04942	5517.1
95.08573	147558.9
96.08907	6379.2
97.06502	11853.3
97.10143	32901.0
98.10474	1343.2
99.0442	7110.6
99.08068	8402.8
101.0713	1009.9
101.25244	880.0
104.05312	374747.7
105.07018	23223.5
105.66676	959.5
106.07344	2370.2
107.04946	1256.6
107.08584	57843.2
108.08921	1839.7
109.06521	7758.7
109.10156	99967.3
110.10495	8025.5
111.04444	6645.8
111.0809	12256.0
111.11713	9105.6
113.00029	2199.4
113.06008	6749.6
113.09654	4404.1
115.03693	15973.8
115.07569	915.1
116.0708	1199.5
116.10742	40312.1
117.07028	6747.2
117.074	1045.7
118.08672	1748.8
119.08602	27911.8
120.08128	7064.1
120.08936	1948.4
121.06514	5679.1
121.08447	971.9
121.10165	81691.7
122.10503	7024.6
123.08075	8938.3
123.11729	72531.5
124.12066	5767.0
125.09669	13011.7
127.0759	2054.8
127.11223	2162.7
128.1076	1005.1
129.09155	1033.5
129.1028	4322.2
131.08615	17097.9
133.0865	4616.9
133.10179	38451.5
134.1051	1535.5
135.08107	5201.4
135.11742	59461.4
136.0889	1146.7
136.1208	4917.7
137.06046	1946.2
137.09679	16388.9
137.13332	9572.7
139.07587	7142.2
139.11259	10405.1
141.09157	2067.4
143.08601	4875.8
143.10703	1825.6
144.10283	1049.8
145.10173	20960.6
145.13429	1680.7
146.10506	1276.2
147.08087	1983.6
147.11737	32046.9
148.12071	1419.3
149.09654	24957.1
149.13297	28236.8
150.13612	2278.0
151.07596	8462.6
151.11217	33164.3
151.14854	4482.3
152.11578	2186.5
153.09155	3914.7
153.12782	1532.2
155.01057	2126.7
157.10132	7834.0
158.03427	1505.7
159.11713	25151.5
160.12048	1363.0
160.79716	1115.8
161.09647	7542.6
161.13275	21981.5
162.13603	1942.6
163.07547	1926.4
163.11237	7760.0
163.14839	17394.6
164.08362	17317.6
165.09146	257593.1
165.12755	6727.5
166.08675	6420.2
166.09479	21974.0
167.07048	7776.3
167.09029	1022.8
167.1071	4137.7
167.14404	1082.7
168.1024	1244.6
169.12296	8883.8
171.11732	8910.2
173.09673	5572.3
173.13312	16127.1
175.10556	1023.7
175.11235	8723.4
175.14882	15475.9
176.15233	1040.1
177.09164	16819.4
177.12793	10375.9
177.16422	6234.8
179.07063	2255.8
179.1073	13213.5
179.14359	4183.7
179.17999	1025.6
181.05066	1060.4
181.12273	2020.9
181.15938	1057.2
183.11742	1926.3
185.13321	6575.2
187.11227	7923.5
187.14877	12520.3
188.1154	1084.4
188.1528	1272.0
189.0919	12328.7
189.12846	11245.2
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191.14362	3966.9
191.1801	5917.1
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193.12323	5887.4
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299.2019	2846.5
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347.29501	29654.5
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353.28458	4357.1
361.31049	6001.6
371.2952	46370.9
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389.30573	182973.7
390.30875	26007.9
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407.31598	1388.6
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437.3089	2763.4
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438.31415	8737.5
438.33966	1208.1
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447.34842	9166.2
448.35068	3884.5
454.30676	12333.2
455.27924	2414.7
455.31067	14145.0
455.33542	5392.2
455.36258	1983.5
456.32434	27348.4
457.29419	2101.0
457.35257	40213.1
457.38333	1565.3
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009I3F
PEPMASS=455.348903
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 20.0384; sirius atomic difference: -1C, 4H, 2N) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009I3F
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009I3F
SCANS=2198
ADDUCT=[M+H]+
EXACTMASS=454.34160343
FORMULA=N/A
SPLASH=splash10-0pbi-0354900000-bc6e2344f4f22acca1aa
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009I3G
PEPMASS=455.350623
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 20.0401; sirius atomic difference: 4C, 4H, -2O; buddy atomic difference: 4C, 4H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009I3G
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009I3G
SCANS=2199
ADDUCT=[M+H]+
EXACTMASS=454.34332255
FORMULA=N/A
SPLASH=splash10-0a4r-0554900000-f57815a9a407c876bd47
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009I3H
PEPMASS=455.351174
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 20.0407; sirius atomic difference: 4C, 4H, -2O; buddy atomic difference: 4C, 4H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009I3H
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009I3H
SCANS=2200
ADDUCT=[M+H]+
EXACTMASS=454.34387416
FORMULA=N/A
SPLASH=splash10-056s-0798800000-c1eb6e178909e8842ad2
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009I3I
PEPMASS=455.351463
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 20.041; sirius atomic difference: 4C, 4H, -2O; buddy atomic difference: 4C, 4H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009I3I
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009I3I
SCANS=2201
ADDUCT=[M+H]+
EXACTMASS=454.34416325
FORMULA=N/A
SPLASH=splash10-0a6s-1797800000-36ef74c14649748d931e
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009I3J
PEPMASS=455.351538
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 20.041; sirius atomic difference: 4C, 4H, -2O; buddy atomic difference: 4C, 4H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009I3J
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009I3J
SCANS=2202
ADDUCT=[M+H]+
EXACTMASS=454.34423827
FORMULA=N/A
SPLASH=splash10-0a6s-0696800000-708435253b668c931df9
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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2003.69495	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009I3K
PEPMASS=455.351608
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 20.0411; sirius atomic difference: 4C, 4H, -2O; buddy atomic difference: 4C, 4H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009I3K
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009I3K
SCANS=2203
ADDUCT=[M+H]+
EXACTMASS=454.34430847
FORMULA=N/A
SPLASH=splash10-0a4i-0573900000-f77c3b1f947c8259dcc1
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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1991.81836	20.0
END IONS

BEGIN IONS
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PEPMASS=455.352114
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 20.0416; sirius atomic difference: -1C, 4H, 2N; buddy atomic difference: 4C, 4H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009I3L
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009I3L
SCANS=2204
ADDUCT=[M+H]+
EXACTMASS=454.34481363
FORMULA=N/A
SPLASH=splash10-0a4i-0472900000-2bdadb0464894208bca3
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009I3M
PEPMASS=456.331829
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 21.0213; sirius atomic difference: 3C, 1H, -1O; buddy atomic difference: -1C, 3H, 1N, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009I3M
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009I3M
SCANS=2205
ADDUCT=[M+H]+
EXACTMASS=455.324528764006
FORMULA=N/A
SPLASH=splash10-014j-1934000000-a02e9ec82b67a41aed54
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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165.164	4984.2
167.0699	2974.6
167.10677	8146.1
169.08678	4493.0
169.1017	6246.7
169.12135	3751.3
171.08138	3182.9
171.1017	5887.9
171.11685	10140.6
173.09628	5970.3
173.1322	14624.1
175.11156	10377.7
175.13416	3219.6
175.14807	17592.2
176.11484	3054.0
177.09113	2970.3
177.12741	8906.1
177.164	9168.9
178.1678	2072.8
179.10706	5826.6
179.14352	4450.7
179.17973	2411.7
181.12274	6844.2
183.11729	6549.4
183.13855	2438.7
185.09419	1942.6
185.13274	10200.5
187.11218	5915.5
187.13388	2112.9
187.14806	13245.0
189.09154	3018.9
189.12733	7274.1
189.16405	7589.8
190.16733	2612.8
191.10663	7534.8
191.14336	6969.6
191.18025	4699.9
193.08585	3277.8
193.12271	9186.1
193.15851	2395.0
195.10069	2660.8
195.11739	4346.5
195.13811	8466.3
197.1171	3211.3
197.1329	6708.0
197.15128	2530.7
199.11168	5007.8
199.14789	7790.7
200.11684	1980.5
201.1272	7660.0
201.16396	5431.6
203.10651	2731.2
203.14302	7562.8
203.17972	3261.3
205.12224	5136.3
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205.19601	3225.5
207.11935	3353.6
207.13844	10504.3
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209.1543	7465.9
211.14883	4409.2
213.12854	2736.9
213.16411	5177.8
215.14258	4644.5
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217.12245	3067.4
217.15877	6171.5
217.19496	2894.9
219.13852	4542.0
219.17491	6428.3
221.11707	6275.4
221.13573	2623.9
221.1541	8328.8
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225.12744	4004.8
225.16495	3791.5
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227.17989	4758.9
229.12204	2515.2
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231.1373	3718.7
231.21062	4912.4
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235.16916	5102.8
237.12737	3006.3
237.1851	4197.1
239.18094	2881.1
241.19527	5555.1
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243.17485	2570.7
243.21059	3110.0
245.15417	5421.0
245.22714	11231.4
249.18594	3513.1
253.19507	6136.7
255.1371	3799.9
255.21089	15537.9
257.19067	2296.2
257.22678	4646.1
259.17056	2269.9
259.2402	2660.9
261.18564	4349.4
261.22488	2404.7
263.18021	3237.3
265.19446	5013.5
265.21899	2729.5
267.1384	2391.1
269.15515	4048.4
269.18848	2749.1
269.19778	3367.2
269.22623	22066.7
271.20483	5498.1
273.18686	2643.4
273.22128	11002.2
275.16623	2267.6
279.21103	17411.9
283.17148	2872.5
283.20425	2796.5
287.20374	3854.5
287.23642	25441.3
289.21683	5501.2
297.22153	32997.9
297.25446	3888.0
299.14758	15966.0
299.20187	5576.8
299.23718	2211.9
301.21667	4339.6
303.23239	4616.5
305.24911	17983.5
307.20581	5529.8
313.21722	4762.2
313.28738	3677.0
315.23221	87912.8
315.26852	2946.0
317.16162	2765.4
317.24872	3056.7
319.26526	24039.4
325.21616	25003.7
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329.28363	6496.0
331.22559	10193.0
331.26392	7736.2
333.24564	12641.6
333.27838	3010.0
339.23199	9082.7
339.26807	3062.3
343.22684	25961.0
347.25931	97257.7
347.29471	8321.2
357.24152	42595.5
357.28015	19520.9
361.31229	11883.1
363.25061	7066.1
363.28958	10974.6
365.25455	4158.9
371.29419	6537.1
375.25168	40681.9
375.29218	9358.6
379.28665	24818.2
389.26666	26952.9
389.3071	8861.0
393.26227	9986.2
393.30972	2962.1
407.26233	34171.2
407.32089	3372.3
424.29214	6427.7
425.28949	41831.6
438.30392	4917.4
439.28418	7074.3
456.26242	7154.9
456.3165	16550.6
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009I3N
PEPMASS=456.368378
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 21.0579; sirius atomic difference: 7H, 1N; buddy atomic difference: 7H, 1N) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009I3N
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009I3N
SCANS=2206
ADDUCT=[M+H]+
EXACTMASS=455.361077685547
FORMULA=N/A
SPLASH=splash10-05g1-2912000000-e0b945e9e7eb91ce676f
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
79.05453	4080.6
81.07008	58992.1
83.04922	3766.5
83.08569	43065.9
85.06483	13637.2
85.10142	8458.6
91.0541	2022.8
91.89285	2979.2
93.06992	18664.2
95.04901	4922.2
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95.08562	119328.2
95.09038	2822.3
96.08945	2750.9
97.06513	13927.2
97.10132	34713.5
99.04401	11708.3
99.08043	14558.9
101.05992	3400.5
105.07013	7633.7
107.08574	42615.2
109.06503	14009.5
109.09372	4800.3
109.10141	172859.8
110.10499	2716.2
111.04405	2000.2
111.0806	16046.1
111.11697	32903.8
113.05994	23983.1
113.0965	5982.8
115.07569	7650.7
119.0858	18405.0
121.10149	60013.1
122.10452	3765.2
123.08072	60956.2
123.0876	1480.3
123.10779	3253.3
123.11706	127046.4
125.09632	22081.0
125.13239	10211.3
127.07574	4292.9
127.11195	13487.2
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133.10158	26577.7
135.08104	5267.9
135.1172	45817.0
136.67789	2208.9
137.09653	27957.8
137.12482	1936.1
137.13284	72850.3
139.0755	12628.4
139.112	12919.6
141.09143	10239.3
142.3031	1883.3
143.10707	7534.5
145.10158	8126.8
147.11723	17077.8
149.09641	6034.9
149.13269	57213.0
151.07602	3997.3
151.11189	15148.0
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151.15894	1525.5
153.09109	8701.7
153.12785	6980.1
155.10684	18264.9
157.08577	3026.4
157.10161	2733.5
157.12236	3429.7
159.11719	10957.1
161.09593	4489.9
161.13248	19157.6
163.11194	8953.6
163.14821	31410.1
165.09183	5567.4
165.12802	13123.8
165.16373	17222.6
167.10722	5821.8
167.1433	9421.7
169.12306	8981.8
171.11636	2987.6
171.13899	3152.5
173.13239	10010.6
175.1118	3754.6
175.14857	19124.5
177.12822	10615.5
177.16447	31574.1
179.10739	10059.2
179.14314	14428.0
179.17981	7837.4
181.12263	9375.6
181.15897	5848.3
183.10167	2861.2
183.13803	4116.2
185.13354	2557.2
185.15411	3271.5
187.14813	10884.0
189.12804	2668.0
189.16396	15156.1
191.14375	4171.6
191.17975	29260.8
193.12283	4687.1
193.15886	11427.9
193.19461	6602.3
195.13768	11194.1
197.11659	3870.6
197.15399	6131.2
201.16466	4742.1
203.1433	6333.6
203.17964	8690.5
205.15875	6235.9
205.1956	10791.5
207.13754	4799.7
207.17436	7276.0
207.21133	2345.5
209.15427	6112.4
209.19008	3486.8
211.1703	4800.2
215.17903	3853.8
217.15897	3090.9
217.19473	6522.2
219.17435	6110.2
219.21129	4580.1
221.19028	9703.9
223.16905	3830.4
225.18391	3601.8
231.21106	3812.3
233.22691	9509.6
235.16908	7320.8
235.20552	7211.1
235.24214	3361.6
237.18515	6213.4
245.22635	3757.3
247.20656	2983.2
247.24039	2491.4
249.18637	3010.0
249.22116	5505.4
251.16504	3056.3
251.20009	7832.0
253.17986	8121.5
253.21844	3456.2
261.18335	2873.9
261.22205	4112.6
263.19986	6449.2
263.23721	8482.1
265.21646	4452.1
267.23132	3188.5
273.22244	2479.8
277.216	7549.5
277.25189	3273.1
279.19461	4064.7
279.23181	7297.4
281.24771	2635.4
291.22974	2511.1
293.21176	2369.9
293.24606	2665.5
295.2287	2903.0
307.26389	2814.6
315.30743	2456.6
321.28033	2638.5
329.28326	5263.7
333.24338	2226.6
333.31433	6055.2
343.30167	10409.8
345.27762	2804.9
347.29327	5348.4
347.33176	6440.3
349.27481	2924.7
353.2832	5171.9
361.2702	3713.2
361.31052	35126.5
363.28964	2956.1
365.30505	2853.6
371.29538	32901.1
374.35361	2245.7
375.32312	15514.0
375.36597	10577.5
379.27945	3318.3
379.32132	30989.6
385.34698	9725.0
389.30576	98910.9
392.36707	2186.8
393.32953	4964.1
393.37607	28717.8
403.3587	55583.7
407.31635	39403.1
421.3717	30135.3
425.32678	8528.3
439.34503	11493.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009I3O
PEPMASS=456.3676
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 21.0571; sirius atomic difference: 7H, 1N; buddy atomic difference: 7H, 1N) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009I3O
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009I3O
SCANS=2207
ADDUCT=[M+H]+
EXACTMASS=455.3603
FORMULA=N/A
SPLASH=splash10-0a70-2912000000-b67e14d75f8f28114075
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
79.05488	6707.5
81.07049	34939.0
81.07482	3315.7
83.04966	3920.6
83.0862	17972.4
85.02896	1869.3
85.06532	9543.3
85.07681	1996.9
85.10176	7946.2
88.07625	2206.2
91.05477	7503.0
93.07037	17574.6
95.04989	2639.1
95.08597	40606.4
97.06533	7953.8
97.10168	16119.1
98.09698	1974.1
99.04443	3632.7
99.08085	4731.7
105.07023	6877.9
107.04984	2107.3
107.08583	19777.4
109.06532	4318.0
109.10143	38329.6
111.04413	2890.7
111.0806	12111.4
111.11737	8326.4
113.05994	3868.6
113.09629	4981.4
115.03944	2114.8
117.07019	3791.8
119.08599	14152.9
121.06491	4046.6
121.10136	23942.4
121.42431	2579.2
123.08058	5729.5
123.11714	18250.0
125.06067	2225.3
125.09646	7000.7
127.0751	2418.2
127.11156	4471.3
129.09131	1993.9
131.08574	12170.7
133.10129	15056.2
135.08092	5667.5
135.11687	24736.1
137.06017	2844.5
137.09636	6060.1
137.13248	10429.1
139.07507	3088.2
139.11183	9265.3
141.09109	4330.3
143.08548	2860.1
145.1011	8334.7
147.08061	3149.7
147.11682	16799.7
149.09592	6704.6
149.13252	18445.7
151.112	6719.6
151.14839	5459.8
153.09132	3687.5
153.12738	4629.0
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156.13939	2769.3
157.10181	4652.6
158.85852	2005.0
159.11691	8390.1
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161.13214	14799.2
163.11208	5151.8
163.14801	10123.3
165.091	5111.1
165.12766	7895.7
165.16422	3877.6
167.1067	4646.3
167.14287	3007.5
169.12215	4042.5
171.10335	2769.3
171.1172	4955.5
173.13228	13121.6
175.01573	25572.1
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175.14821	11072.5
177.12798	5839.3
177.16362	8960.6
179.10608	2784.0
179.14326	6015.1
179.17894	2565.7
181.12209	4281.5
181.15833	4398.1
183.13875	2998.4
185.13284	4224.3
187.14864	5364.6
189.12849	2888.7
189.16414	10058.3
191.10681	3677.3
191.14404	3288.2
191.17891	4209.3
193.12206	3424.3
195.10263	2231.2
195.13747	2927.6
195.17477	2455.8
197.15265	2531.6
199.14911	2942.6
201.16435	5354.1
203.12798	3995.1
203.17967	7411.7
205.15854	2736.2
205.19536	3529.2
207.13892	2517.3
207.17497	2477.8
209.15298	3121.6
212.89905	1954.5
215.17899	2408.6
217.14278	3320.7
217.19566	4232.1
219.13889	2380.3
219.1741	3282.8
219.2115	3456.1
221.19133	2440.7
223.16971	4066.5
223.2072	2548.3
227.14366	2739.3
229.19382	2440.4
231.13806	2570.0
231.21162	2349.9
233.19101	2834.8
233.22543	2054.2
234.47047	2104.0
235.16913	2804.3
237.18478	4611.4
247.16884	2271.8
247.24332	2177.2
249.18451	7114.9
251.20107	4559.5
263.20068	4937.7
270.28	4305.9
277.21674	5033.8
291.23273	5228.3
301.15811	9615.6
301.25253	2099.0
311.2742	2780.0
319.26315	3269.3
329.24869	2295.2
329.28217	8708.4
331.29929	3758.9
333.27835	4091.3
339.26797	5651.3
347.29614	6713.3
357.23969	2827.4
357.27951	29394.0
361.31027	11998.6
363.32614	2804.9
371.29242	14724.2
375.28912	31247.6
375.32733	2130.6
379.32245	3285.0
388.33023	2694.3
389.26236	1675.6
389.30347	38476.3
403.35968	2249.7
404.77222	2404.0
407.31497	19716.7
411.26514	12546.1
421.32861	7492.5
447.35193	2365.4
456.32065	2655.9
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009I3P
PEPMASS=456.368164
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 21.0577; sirius atomic difference: 7H, 1N; buddy atomic difference: 7H, 1N) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009I3P
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009I3P
SCANS=2208
ADDUCT=[M+H]+
EXACTMASS=455.3608640625
FORMULA=N/A
SPLASH=splash10-0aba-2911000000-5865640fea3a6c2d91a2
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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81.07008	85531.5
81.075	3193.3
83.04938	2045.6
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83.08575	67164.2
84.08913	2189.5
85.06502	15243.7
85.10135	6579.4
91.05396	4590.1
91.89375	2127.5
93.0699	19900.2
95.0492	4645.8
95.08561	182235.1
97.06504	19112.9
97.09486	2129.5
97.10129	66639.6
99.04424	17495.3
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101.05973	8427.4
105.07001	11961.4
106.65772	1975.6
107.08569	49654.2
109.06503	11945.8
109.10136	232487.5
110.10472	8294.5
111.044	9758.7
111.08041	16385.0
111.11704	41859.9
113.05945	12379.1
113.09646	12295.4
115.07546	9920.7
119.08562	22518.1
121.10142	70157.6
123.04443	7852.3
123.0807	31381.8
123.11706	206196.0
124.11988	2710.5
125.06023	8922.0
125.09644	21834.9
125.13271	14764.3
127.07568	4647.2
127.11208	14143.9
129.09129	9542.0
131.08566	2740.7
133.10143	26686.1
135.08078	8380.3
135.11707	60598.3
137.06035	14316.2
137.09673	19709.3
137.1328	101366.5
137.14352	3686.0
139.07597	16257.6
139.11214	16555.0
139.14812	4270.8
141.09129	24082.9
141.1273	3209.6
143.10695	8384.4
145.10103	3544.0
147.11705	23795.0
149.09639	9682.1
149.13281	65880.8
150.13678	2488.9
151.07574	27492.0
151.11226	15299.4
151.13579	3549.5
151.14835	88903.4
153.0909	13858.7
153.12749	12486.8
155.10663	13224.6
157.08658	2627.5
157.10133	2761.2
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159.11685	9518.6
161.09612	2392.9
161.13268	24722.2
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165.12762	20583.6
165.16385	19806.9
167.10689	7324.4
167.14314	9376.1
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171.13824	3688.0
173.13297	8452.6
175.1487	21699.0
177.09215	3096.4
177.12727	6403.5
177.16402	39867.9
179.10683	26060.9
179.14323	16915.7
179.1799	11702.9
181.12238	21451.1
181.15881	3400.3
183.13789	7995.2
187.14868	5211.6
189.12735	3900.3
189.16428	16375.6
191.10638	2812.5
191.14317	6360.4
191.17964	30662.4
193.12296	32731.6
193.15894	9203.8
193.17859	2300.5
193.19493	12110.3
195.13852	9582.9
195.17439	3477.5
197.15265	3609.9
201.16414	3185.1
203.144	3923.3
203.18008	9166.1
205.15948	5659.7
205.19527	9021.1
207.13855	23256.2
207.17474	7378.4
207.21027	3926.7
209.15326	10755.5
213.18434	2560.6
215.18045	3745.5
217.19447	8227.7
219.13762	3217.5
219.21109	13074.6
221.15401	24614.2
221.19012	8127.9
223.16974	8846.6
225.18437	2959.0
231.21063	7595.5
233.15411	2664.2
233.22655	13267.6
235.16937	24394.8
235.2052	2513.5
237.18454	6772.2
239.20029	3523.3
241.21661	3461.7
243.1756	2436.5
245.19016	5385.0
247.24147	2824.6
249.18539	22089.6
249.2215	6965.7
251.20052	6461.9
251.23827	3142.9
261.22214	3737.8
263.20071	21569.5
263.22787	2651.2
263.23712	2172.7
265.21686	3904.1
267.23392	3097.1
273.22412	2359.1
275.23596	3548.5
277.2164	14807.0
277.25064	4159.0
279.23291	4706.3
279.91006	2111.9
283.26279	2943.7
291.23233	10424.5
291.26236	2496.5
293.24841	4284.9
319.26138	2977.6
329.28534	5030.2
347.29453	13048.4
347.33267	3026.0
357.27966	38330.6
361.31033	4017.6
361.34802	22731.0
370.31836	2301.3
371.33279	13844.7
375.28946	24958.9
375.36261	5106.3
379.35757	83221.3
379.39529	1759.9
389.30563	7136.6
389.34338	67264.1
393.29745	12088.3
403.35699	9131.5
407.35291	129369.9
407.40738	4408.7
409.88791	2381.1
410.82346	2264.0
421.32947	3199.9
439.37704	4224.3
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009I3Q
PEPMASS=456.368103
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=36.6667
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 21.0576; sirius atomic difference: 7H, 1N; buddy atomic difference: 7H, 1N) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009I3Q
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009I3Q
SCANS=2209
ADDUCT=[M+H]+
EXACTMASS=455.360803027344
FORMULA=N/A
SPLASH=splash10-004j-6927100000-a3f1ef33847ac0a8fde5
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Orbitrap Exploris 240
IONIZATION=ESI
CHROMATOGRAPHY=LC
50.52713	751.9
52.36088	779.2
52.78588	689.3
53.64564	811.8
55.05422	3853.6
56.83521	736.1
57.03347	1509.5
57.06985	8753.8
57.67383	719.7
58.75789	683.8
58.90591	724.8
59.04912	1196.4
59.06036	1303.4
61.2828	760.3
67.05421	12368.8
68.05753	886.7
69.06988	12218.2
70.07317	1311.6
70.31265	707.5
71.04916	1555.0
71.08552	4288.6
72.0444	986.7
74.09648	1692.5
75.14543	672.1
75.90511	664.7
76.10456	725.7
79.05421	3381.0
81.06985	21937.1
82.07314	1525.1
83.04918	2794.3
83.08551	12698.4
84.0889	1538.8
84.60807	785.5
85.06478	2913.8
85.10115	2726.8
87.17769	808.6
88.02148	5114.3
88.07561	3619.7
88.11205	762.6
88.47753	805.0
89.05965	1500.4
91.05416	3551.5
93.06982	8662.1
95.04911	1644.6
95.08548	29346.4
96.08889	2493.5
97.06481	3008.9
97.10114	10273.8
99.04395	1509.3
99.08045	1834.7
100.07565	1563.6
101.02333	974.5
101.05975	1545.2
105.06987	2932.5
107.04907	1042.0
107.08546	8029.4
108.08886	1191.2
109.06487	1996.1
109.10114	15406.9
109.10343	1362.5
110.10458	1751.4
111.04411	2562.1
111.08035	4495.2
111.11678	3239.2
112.04742	1759.3
113.0597	2627.4
113.09606	1358.6
115.07553	950.7
116.05296	1567.9
117.06995	1824.1
119.08553	6627.3
120.08884	989.6
121.065	961.4
121.10114	14728.9
122.00933	980.6
123.08031	3511.8
123.11683	12044.9
124.12013	1096.9
125.05963	1118.1
125.09599	4019.7
127.07536	1571.8
129.05461	2273.2
131.08549	4085.7
133.08577	902.8
133.10114	10600.2
134.10477	999.2
135.08046	1922.2
135.11679	12597.9
136.12015	1037.9
137.0596	848.5
137.09605	4633.7
137.13235	5604.1
139.07532	975.5
139.11171	1783.4
140.06268	720.0
141.09099	1962.6
141.12752	1135.3
143.08557	1216.6
145.10132	4387.5
147.11682	7792.6
148.12027	983.6
149.09608	3053.9
149.1324	7408.5
150.13583	1132.4
151.07556	951.5
151.1118	4014.6
151.14807	3943.9
153.09129	1133.0
153.12749	2349.3
155.02066	747.8
157.08588	899.9
157.10103	1622.8
159.1169	2296.1
161.09621	1595.0
161.13246	8594.4
163.11189	1835.9
163.14813	5713.2
165.09109	1388.8
165.1274	3163.1
165.16371	1020.6
167.10693	1761.3
167.14296	1452.2
169.12219	1520.4
171.11699	1599.6
173.13246	3127.4
173.73909	767.8
175.09634	859.7
175.11174	1114.7
175.14807	4377.8
177.12749	2130.8
177.16383	4211.8
179.10635	1027.1
179.14307	3170.9
179.17932	1119.3
181.12244	1139.1
181.15855	973.0
183.13808	1504.9
185.13246	1401.5
187.14812	2292.2
189.12747	976.5
189.16379	2890.4
191.1434	1316.1
191.17949	2585.9
192.11029	814.5
193.15891	1880.9
195.13802	1468.2
197.15376	828.6
201.16386	1161.7
203.17952	2544.4
205.15901	1128.0
205.19522	1279.9
207.13803	1739.9
207.17412	920.5
209.15353	1226.4
211.16905	815.7
213.16397	1353.7
215.12718	1128.9
215.1795	1867.0
217.19501	2048.0
218.19844	975.6
219.17465	1447.2
221.15379	2095.5
221.19011	3500.2
223.16945	1678.5
229.15929	926.9
229.19492	1107.2
231.21065	1405.2
233.22633	823.0
235.16888	1831.7
235.20587	2658.4
239.17937	763.3
239.20079	1031.9
245.13721	826.9
245.22652	1144.4
247.20592	2003.8
247.4664	759.6
249.18506	2789.6
249.22148	1593.3
251.20049	774.7
257.21045	1075.0
259.20535	966.6
261.22098	887.3
263.05737	848.3
263.20074	3263.5
265.21677	929.9
273.22122	944.8
277.21637	2180.6
277.25284	879.5
279.23193	1534.2
289.28918	842.8
291.23221	3224.1
299.27377	864.5
303.23242	938.8
305.13223	875.4
311.27332	3022.9
313.28879	1647.2
315.26846	1466.1
317.24725	1271.4
318.25052	1184.7
319.26306	2086.7
329.28397	15393.7
331.29947	12668.2
333.27884	3323.2
336.26187	955.1
339.26855	4445.9
346.24615	2895.7
347.25714	908.6
347.2944	26577.0
347.30753	1574.5
349.31055	1537.1
350.31354	943.8
351.28867	948.5
357.27866	26456.7
361.31033	3115.9
364.25708	1360.8
364.29282	1323.4
365.30505	2108.0
374.27631	1511.3
374.31342	2879.5
375.28931	81490.0
375.32474	6221.5
379.32031	1027.6
385.31039	1132.3
385.34698	1606.2
392.28778	2103.5
392.32343	1289.8
392.36118	974.8
393.2999	12872.7
393.336	2240.2
402.3446	1709.6
403.32047	4931.9
403.35733	2814.1
420.35498	3760.1
421.33121	8189.8
421.35812	1102.2
439.3418	2030.6
456.27756	2813.4
456.31491	5040.7
456.34	1060.4
456.3624	3157.0
456.39005	1229.5
456.45667	2875.9
457.29358	983.0
457.34955	6385.2
467.6402	757.7
469.94537	901.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009I3R
PEPMASS=456.368334
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 21.0578; sirius atomic difference: 4H; buddy atomic difference: 7H, 1N) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009I3R
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009I3R
SCANS=2210
ADDUCT=[M+H]+
EXACTMASS=455.361034001434
FORMULA=N/A
SPLASH=splash10-00di-1911000000-1bf268a35ede5855f5a1
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
75.96378	1733.0
79.05429	4521.7
81.07014	12284.9
83.04942	2306.4
83.08581	14412.8
83.47635	1706.4
85.02858	2095.9
85.06503	7006.7
91.05417	2909.1
93.07014	7744.6
93.84557	1946.0
95.04949	1981.9
95.08572	30319.9
97.06477	13127.7
97.10132	7467.1
99.04418	5573.5
99.0804	7617.3
101.05977	10815.8
105.06984	3411.3
107.0857	21134.5
108.08872	2042.1
109.06506	8377.0
109.10141	47943.3
110.105	2833.5
111.04424	3026.8
111.0808	12192.2
111.11684	7472.5
111.79411	2063.4
113.05986	10410.3
115.07584	3996.5
119.08575	12399.2
121.10135	31433.5
122.10477	4196.1
123.07353	1495.8
123.08056	73906.6
123.11687	37458.0
124.08411	6286.4
125.09621	17750.1
125.1329	1702.8
127.07562	4427.7
127.11165	8572.7
129.09093	2729.9
131.086	1755.2
133.10123	10402.3
135.08003	5826.5
135.11687	15053.7
137.05939	2271.7
137.09634	25189.2
137.13292	9051.6
138.09875	2636.0
139.07555	22194.3
139.11191	11250.1
140.08069	1810.7
141.09138	12486.0
143.1073	4809.2
145.10135	4668.4
147.07982	1975.3
147.11671	11117.5
149.09642	3607.9
149.1326	19578.9
151.07484	2930.4
151.11205	7455.3
151.14847	11310.8
153.09152	5687.3
153.12805	4244.6
155.10696	8573.8
159.11705	10391.3
161.13216	7700.8
163.11136	8983.7
163.1485	9906.4
165.09064	2783.4
165.12764	6271.1
165.16389	3268.3
167.10699	6430.9
167.14365	1927.5
169.08621	8385.1
169.12315	2686.1
171.10272	3230.8
171.11671	3378.1
173.13229	6120.9
175.11208	4968.2
175.14832	7679.8
177.12769	8350.8
177.16426	4165.2
179.10658	7641.1
179.14331	5867.5
181.12274	7350.4
181.15952	2555.7
183.10162	2933.8
183.11714	3065.4
183.13814	3372.8
187.14909	4592.6
189.12813	2497.4
189.16391	5050.4
191.10683	2485.1
191.17963	3027.0
193.12294	3705.0
193.15862	3790.2
195.13737	6408.9
197.11707	6343.3
197.13405	2307.1
197.15387	2138.8
201.12788	4237.6
201.16483	3998.2
203.14348	2314.5
203.17979	2907.4
205.19498	3768.6
211.1322	3353.9
219.13789	5390.0
221.15385	4875.9
221.19032	4296.6
223.16968	3968.7
229.19562	2037.8
235.16937	4820.9
237.14865	6253.6
237.18474	3052.8
239.16341	2517.6
245.19014	1940.2
247.16856	1917.6
247.20711	2123.5
249.18629	1960.0
252.51799	1985.2
255.15851	3988.9
263.20154	3370.3
265.2178	2624.9
271.24045	2159.0
281.21213	2999.0
282.02249	2061.1
293.21487	2798.3
323.29611	4467.7
329.28461	4145.7
335.22192	8345.6
335.25827	8575.7
342.20096	2184.3
345.27957	3982.2
347.22217	4207.0
347.29535	11867.0
357.27859	7367.8
361.3096	3091.0
363.29099	3582.4
365.30615	14840.2
375.29059	20694.2
379.24722	3029.3
385.31113	4505.7
389.26639	4065.9
393.30112	18134.8
403.32513	11196.0
411.31128	8731.4
421.29059	4488.8
421.33728	3877.6
456.3696	5205.4
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009I3S
PEPMASS=456.369134
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 21.0586; sirius atomic difference: 4H; buddy atomic difference: 7H, 1N) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009I3S
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009I3S
SCANS=2211
ADDUCT=[M+H]+
EXACTMASS=455.36183376
FORMULA=N/A
SPLASH=splash10-0udj-1922200000-3e6523b61aa11520caf7
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
69.27747	196.0
72.183	252.0
79.05084	132.0
81.03023	292.0
91.05415	320.0
93.06939	292.0
93.35919	244.0
95.08617	528.0
97.06777	172.0
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99.04408	168.0
101.09501	388.0
102.9596	212.0
103.17958	228.0
107.08058	212.0
109.02501	232.0
109.06422	288.0
109.28462	120.0
110.02568	96.0
111.04558	180.0
111.07491	280.0
115.29813	192.0
117.07014	260.0
119.36982	240.0
123.07953	200.0
123.11481	200.0
126.06138	268.0
131.04898	236.0
132.09102	180.0
133.06149	392.0
137.05948	528.0
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137.28618	204.0
138.06055	296.0
138.09691	212.0
140.06245	264.0
145.1087	152.0
147.07651	216.0
147.11668	240.0
149.12953	444.0
150.77591	164.0
151.0748	496.0
151.09584	252.0
151.1496	180.0
153.09138	392.0
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157.06195	120.0
162.13968	192.0
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165.05597	188.0
165.12749	208.0
165.15814	260.0
173.12544	220.0
175.08214	288.0
176.15431	180.0
177.08687	220.0
179.06844	200.0
180.14471	180.0
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183.09958	284.0
183.13956	256.0
184.89	204.0
186.59134	96.0
187.14297	192.0
189.1368	176.0
193.15491	448.0
195.06227	176.0
195.0928	144.0
205.1537	188.0
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223.08229	236.0
223.10901	276.0
223.12979	112.0
227.14442	260.0
229.15012	112.0
230.16531	248.0
230.24675	96.0
233.19099	148.0
236.15393	248.0
240.07098	236.0
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251.20193	248.0
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257.2085	240.0
259.14014	140.0
277.22751	144.0
279.2103	144.0
283.17206	128.0
302.26422	116.0
306.23083	180.0
306.25864	232.0
309.22272	180.0
326.71744	212.0
329.28433	128.0
330.2951	148.0
331.31104	204.0
332.14737	208.0
339.27505	220.0
340.58344	184.0
347.28851	156.0
348.30493	160.0
357.2832	228.0
358.27695	100.0
367.29935	136.0
371.32571	148.0
375.29526	484.0
376.28659	260.0
377.30219	204.0
381.32465	128.0
395.34247	184.0
403.23245	128.0
415.2818	412.0
416.2814	152.0
417.30408	120.0
423.02072	164.0
423.23996	176.0
455.25809	172.0
455.32852	128.0
456.22473	220.0
456.36063	204.0
457.25284	204.0
457.30783	200.0
458.32462	228.0
458.50763	208.0
459.29651	280.0
459.3295	140.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009I3T
PEPMASS=456.404856
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 21.0944; sirius atomic difference: 1C, 11H, 1N, -1O; buddy atomic difference: 1C, 11H, 1N, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009I3T
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009I3T
SCANS=2212
ADDUCT=[M+H]+
EXACTMASS=455.397556202703
FORMULA=N/A
SPLASH=splash10-0a4j-2911100000-a4da34bb583292593319
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
79.05444	3546.2
81.07011	37416.3
81.92187	1743.7
83.0493	1798.6
83.08573	28711.9
85.06488	7290.9
85.10141	3745.5
91.89278	2900.9
93.06998	9543.3
95.04965	2767.8
95.07951	3381.2
95.08567	79135.6
96.08885	3159.4
97.06486	7643.6
97.10128	26301.3
99.04419	8041.2
99.08055	7368.2
101.06003	5054.8
105.07016	5182.2
107.0857	23385.1
109.06491	6038.5
109.10143	116278.1
111.04425	3658.5
111.0807	7088.9
111.11707	16674.0
113.05985	4299.3
113.09605	4881.8
119.08603	5958.3
121.10146	27955.8
123.04427	3191.7
123.0808	12571.4
123.11711	84796.1
125.05993	2539.4
125.09654	7375.0
125.13283	6985.7
127.07599	2352.0
127.11191	6504.3
129.09119	2545.3
131.08527	1941.5
133.10164	13194.0
135.1172	26998.9
137.06027	7472.3
137.09647	6973.2
137.13287	44673.7
138.13596	2476.9
139.07579	7446.3
139.11217	8659.1
141.09142	7554.2
143.10684	3325.7
147.1174	10974.0
149.09644	3989.6
149.1329	29025.1
151.07559	8556.8
151.11235	9084.0
151.14835	41976.4
153.09114	5260.9
153.12794	5568.9
155.10703	4313.4
160.11974	2299.3
161.09779	2141.3
161.13263	10580.1
163.11215	6194.6
163.14839	22042.1
165.0914	7655.3
165.12814	7584.0
165.16402	9416.4
167.10735	4483.3
167.14323	3923.8
169.12259	3150.7
171.13792	2361.8
173.13261	3968.8
175.1483	7827.5
177.16437	16971.1
179.1067	6030.7
179.14311	5246.6
179.17963	7344.4
181.12251	5838.6
183.13828	4336.4
189.16432	5367.0
191.14293	2079.4
191.17995	14736.5
193.12225	9319.7
193.15883	4765.1
193.19589	2240.5
195.1373	4052.1
203.18002	4038.5
205.19528	7950.9
207.1389	6954.0
207.17499	2655.2
209.1534	2937.4
211.17032	2285.8
217.19563	3854.8
219.21133	5164.7
221.15372	7734.5
221.18974	3205.6
223.16939	4530.7
231.20906	2245.7
233.22679	8861.2
235.16969	8096.6
239.20062	1967.6
247.24443	2161.9
249.18564	4835.9
249.22441	2577.2
251.20108	3336.4
263.20068	7078.8
263.23758	3729.8
265.21698	3049.3
277.21616	4574.0
279.23138	4148.7
291.23169	3992.4
301.25198	2142.7
319.26456	2281.5
329.28641	2817.6
331.30087	2013.6
347.29379	5235.5
357.27933	11635.0
361.34744	11881.9
371.33173	9447.6
371.44388	2037.5
375.29062	8888.5
379.35773	40047.5
389.30634	2578.9
389.34338	31825.1
393.30066	10178.0
403.35764	7072.8
407.27078	2438.3
407.30466	4343.0
407.353	79652.4
421.37064	3456.0
428.06805	1992.5
439.38132	2451.5
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009I3U
PEPMASS=456.404755
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 21.0943; sirius atomic difference: 1C, 11H, 1N, -1O; buddy atomic difference: 1C, 11H, 1N, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009I3U
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009I3U
SCANS=2213
ADDUCT=[M+H]+
EXACTMASS=455.397454638672
FORMULA=N/A
SPLASH=splash10-059j-3904100000-e752189dc0ca4b6b7923
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
77.39503	1072.5
79.0542	1340.2
81.07006	15383.9
83.08542	8316.0
85.06496	2806.3
85.10136	1397.3
88.19336	981.6
93.07006	2745.0
95.08559	24814.0
97.10112	8990.8
105.06979	5270.7
106.10611	1119.8
107.08543	7473.3
109.10117	19102.2
111.08035	1957.2
111.11674	5331.2
119.08525	1898.6
121.10129	10187.8
123.08042	2398.8
123.11672	14516.4
125.09637	1857.2
125.13241	1349.1
129.05479	1271.1
133.10126	4874.2
135.11687	10398.2
135.18636	1314.1
137.13252	9999.5
139.11183	1477.8
145.10133	1648.9
147.117	2067.5
149.13246	7192.8
151.14819	5903.2
153.12793	2090.0
161.13286	4755.3
163.14838	6712.2
165.09128	2412.5
165.16426	5542.8
175.14818	4587.2
177.16412	7532.4
179.17935	2648.4
187.09418	1149.2
189.16368	1860.3
191.1795	1574.2
193.19595	1196.4
198.15454	1122.6
203.17935	4649.1
205.19539	2765.1
207.21088	1757.0
217.19559	2067.0
219.21045	1667.9
244.02725	1187.6
329.28275	1884.8
329.31934	1517.1
333.31534	1703.1
343.33597	5665.9
347.29327	1558.3
357.27881	2201.6
361.30942	7638.0
361.34793	9731.2
365.30313	1426.4
371.29108	1656.9
371.33289	9749.4
375.28705	1714.2
379.3183	4445.2
389.30243	5012.6
389.34525	20903.7
393.33511	2557.4
403.3595	1888.4
407.30771	3619.7
407.35684	15055.5
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009I3V
PEPMASS=457.32801
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 22.0175; buddy atomic difference: -2C, 2H, 2N, 1O); potential ISF/adduct/isotope [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009I3V
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009I3V
SCANS=2214
ADDUCT=[M+H]+
EXACTMASS=456.32071007
FORMULA=N/A
SPLASH=splash10-0a4i-0443900000-3c5f1400f15441697a44
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
78.99039	20.0
80.14302	332.0
81.06935	296.0
85.10094	96.0
87.23602	52.0
89.16275	20.0
89.88316	20.0
93.90976	20.0
95.08563	484.0
95.70412	84.0
96.08958	440.0
99.08636	164.0
104.18461	128.0
109.10413	204.0
110.10429	220.0
110.37563	20.0
111.11623	176.0
113.05886	216.0
115.07377	236.0
119.08537	132.0
121.01305	84.0
121.06554	228.0
121.10337	340.0
122.11996	44.0
125.1349	360.0
126.05502	176.0
127.07487	180.0
127.10849	204.0
131.7561	100.0
132.00952	20.0
133.10129	168.0
133.32155	80.0
133.49147	52.0
135.08334	220.0
135.12039	256.0
137.13126	312.0
143.07007	220.0
147.07349	172.0
149.10077	156.0
149.13113	488.0
151.14682	140.0
153.12561	204.0
154.58046	20.0
155.07141	484.0
160.12131	212.0
161.1012	256.0
161.13324	276.0
162.08946	200.0
163.07806	284.0
163.11087	204.0
163.15169	236.0
164.14606	164.0
165.16388	280.0
166.16692	204.0
167.10359	180.0
168.9926	100.0
169.09857	168.0
171.11839	252.0
171.18341	252.0
172.12366	204.0
173.13188	156.0
173.42534	128.0
173.5271	28.0
175.13348	164.0
175.15453	564.0
175.34665	60.0
177.03548	272.0
177.10954	72.0
177.13112	204.0
177.1651	180.0
178.17204	136.0
181.08421	232.0
183.10782	204.0
183.13652	216.0
184.12518	64.0
185.13402	180.0
185.15981	236.0
186.1078	196.0
187.14525	224.0
189.16315	172.0
189.59813	40.0
190.16245	68.0
191.06819	260.0
191.1424	252.0
191.18411	248.0
192.14691	216.0
192.18185	364.0
193.11537	52.0
193.19273	264.0
194.15828	192.0
194.5047	20.0
195.06238	212.0
195.13821	188.0
197.13637	240.0
197.15869	240.0
197.19499	168.0
199.11472	160.0
199.14586	236.0
200.74223	20.0
201.04655	164.0
201.16496	204.0
203.17944	416.0
203.57445	20.0
205.12325	224.0
205.2011	164.0
207.11542	188.0
209.11722	232.0
209.15172	220.0
209.19197	164.0
211.17197	164.0
212.21904	20.0
214.05038	204.0
214.11147	108.0
214.16383	144.0
215.17746	228.0
217.12108	216.0
217.16632	200.0
217.19313	456.0
219.21764	188.0
219.73599	88.0
221.09956	164.0
221.15573	204.0
221.18565	256.0
223.14392	204.0
225.10818	72.0
225.14697	280.0
227.09904	168.0
227.132	200.0
229.15283	156.0
229.19498	220.0
229.4599	20.0
230.46077	20.0
231.17815	200.0
231.21587	92.0
233.19099	200.0
235.17757	176.0
235.23549	228.0
237.21849	276.0
238.21465	164.0
239.14832	256.0
240.1516	172.0
241.2002	156.0
243.12752	172.0
243.16161	156.0
244.21675	260.0
244.25714	176.0
247.14267	172.0
247.17079	188.0
247.2458	208.0
247.36774	112.0
249.1662	256.0
250.16776	144.0
250.22749	140.0
251.15289	176.0
252.15892	200.0
253.21123	276.0
254.11678	232.0
255.2081	184.0
257.22556	176.0
258.2309	184.0
260.16724	128.0
261.26181	140.0
261.57361	108.0
262.11725	124.0
262.17841	220.0
264.18765	212.0
265.1579	200.0
265.26797	196.0
266.24997	176.0
267.25974	180.0
269.16437	216.0
269.22305	184.0
271.16412	140.0
273.18771	176.0
273.25342	156.0
275.19772	188.0
277.21774	180.0
278.24808	144.0
279.14749	244.0
280.17807	128.0
283.20435	160.0
283.23111	96.0
285.185	168.0
285.22528	252.0
289.18051	68.0
289.28534	244.0
290.25317	240.0
294.10321	172.0
298.10904	200.0
300.28915	228.0
301.2131	164.0
301.23727	216.0
302.06937	20.0
302.21796	236.0
302.24561	224.0
302.61554	60.0
305.23215	200.0
305.28427	156.0
307.21161	184.0
309.27435	244.0
310.26804	80.0
311.23178	228.0
313.24814	180.0
313.27884	176.0
315.18628	136.0
316.20358	172.0
316.2283	152.0
316.29196	208.0
321.22189	200.0
321.25754	176.0
322.22031	176.0
323.24887	220.0
324.27887	164.0
325.21051	156.0
326.2905	228.0
327.22842	248.0
327.27518	48.0
328.26331	220.0
328.41263	20.0
329.24536	180.0
329.28867	172.0
334.2785	272.0
334.3403	264.0
339.2363	100.0
340.20731	256.0
341.2825	176.0
347.29877	168.0
349.27994	136.0
350.28009	124.0
353.27029	240.0
356.22467	164.0
357.19714	136.0
357.28354	160.0
359.25528	220.0
359.28168	136.0
360.59418	20.0
361.22488	192.0
361.34454	168.0
362.3063	152.0
367.30896	284.0
368.30969	216.0
369.21445	228.0
370.07062	144.0
370.34982	144.0
371.33755	184.0
377.20645	176.0
377.31979	136.0
379.29428	200.0
379.35623	316.0
380.51874	76.0
381.27921	120.0
381.41895	20.0
382.35132	92.0
383.28485	176.0
383.35489	152.0
387.22192	204.0
387.25714	116.0
389.31912	244.0
389.90625	20.0
392.72195	144.0
393.3392	196.0
393.63651	84.0
394.33099	164.0
395.32248	168.0
396.08176	40.0
397.17844	96.0
397.30524	168.0
398.33618	148.0
399.20557	244.0
399.3605	172.0
401.32147	164.0
401.38641	156.0
402.39062	272.0
403.31122	128.0
404.29794	200.0
405.36118	216.0
405.41116	288.0
406.33112	208.0
409.32605	224.0
410.35696	156.0
411.2186	184.0
411.32947	188.0
411.35715	380.0
412.36249	160.0
413.35858	300.0
413.92404	64.0
414.29218	168.0
415.28009	128.0
415.31506	412.0
416.31314	176.0
417.18634	188.0
417.26349	164.0
417.2919	220.0
417.34875	176.0
418.27524	200.0
418.37283	152.0
419.28824	412.0
419.33301	176.0
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420.18835	96.0
420.33099	148.0
420.36768	208.0
421.34042	220.0
421.3692	196.0
421.37744	184.0
422.33762	220.0
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423.35208	248.0
423.40268	172.0
423.43103	248.0
425.32407	184.0
427.35437	280.0
429.30017	96.0
432.20898	156.0
433.24698	192.0
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437.28668	192.0
437.34314	376.0
437.38687	196.0
438.34656	456.0
438.39319	96.0
439.3161	140.0
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439.71365	84.0
440.31613	172.0
440.35718	152.0
440.40366	184.0
440.62708	112.0
441.34	368.0
441.36014	284.0
441.42877	188.0
442.33041	208.0
442.37399	152.0
443.31021	212.0
443.35669	116.0
444.05557	56.0
444.31116	212.0
445.66568	88.0
451.37048	112.0
454.34454	160.0
455.03128	168.0
455.19345	268.0
455.25531	468.0
455.31516	700.0
455.35123	928.0
455.42151	180.0
455.73975	72.0
456.08356	52.0
456.22391	144.0
456.27505	208.0
456.34677	956.0
456.37854	484.0
457.16681	28.0
457.19656	136.0
457.22845	224.0
457.32913	5768.0
457.71805	100.0
457.99606	80.0
458.05136	128.0
458.27698	356.0
458.33023	2096.0
458.42297	220.0
458.50449	72.0
458.5408	160.0
458.63446	80.0
458.73663	36.0
459.25348	104.0
459.30255	1040.0
459.34378	2476.0
459.42224	100.0
459.58862	160.0
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460.19827	44.0
460.28525	296.0
460.34485	672.0
460.91306	132.0
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461.32397	120.0
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461.39944	284.0
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462.66226	100.0
463.0209	164.0
463.07507	132.0
464.00592	20.0
464.31857	96.0
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466.10663	188.0
471.90582	40.0
472.72238	112.0
489.03043	20.0
489.55371	96.0
498.37265	124.0
499.01193	20.0
509.40384	20.0
509.57886	84.0
521.71301	20.0
527.30853	152.0
529.24591	120.0
536.51501	20.0
559.37653	76.0
563.63507	120.0
575.07635	124.0
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607.72571	20.0
622.44757	20.0
632.99677	20.0
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648.75378	180.0
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671.04437	108.0
718.50708	120.0
737.52722	148.0
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767.36011	20.0
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778.61328	20.0
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833.58038	108.0
896.65576	248.0
902.15271	20.0
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952.61432	20.0
970.0578	20.0
988.09064	20.0
993.30298	20.0
1024.23462	32.0
1093.27148	20.0
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1500.50781	20.0
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1884.89893	48.0
1940.21777	20.0
1952.18018	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009I3W
PEPMASS=457.333373
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 22.0229; sirius atomic difference: 3C, 2H, -1O; buddy atomic difference: 3C, 2H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009I3W
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009I3W
SCANS=2215
ADDUCT=[M+H]+
EXACTMASS=456.32607263
FORMULA=N/A
SPLASH=splash10-0a4i-0962800000-3bbb9fdc80417586ffb6
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009I3X
PEPMASS=457.35194
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 22.0414; sirius atomic difference: 6H, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009I3X
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009I3X
SCANS=2216
ADDUCT=[M+H]+
EXACTMASS=456.344639648258
FORMULA=N/A
SPLASH=splash10-05o1-6901100000-9a7dc0fae66cacc8b6b9
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
50.81483	14215.3
50.8173	23383.1
53.00308	6154.5
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66.44135	6875.5
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241.16078	5492.2
241.1795	204681.5
249.2211	7311.4
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255.19504	135652.1
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263.23645	10293.0
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271.20648	19905.5
273.20541	34936.2
301.28885	8257.7
311.27298	27411.7
319.29791	10817.8
329.2843	50437.7
347.25128	9756.5
347.29431	295190.9
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365.30487	384091.2
365.35168	14290.4
383.3158	58404.3
416.28943	20399.3
439.34192	177699.1
457.35199	587347.4
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009I3Y
PEPMASS=457.362108
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 22.0516; sirius atomic difference: -1C, 6H, 2N; buddy atomic difference: -1C, 6H, 2N) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009I3Y
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009I3Y
SCANS=2217
ADDUCT=[M+H]+
EXACTMASS=456.35480811
FORMULA=N/A
SPLASH=splash10-0a4i-0564900000-4d6aad050187d1a6a759
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
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PEPMASS=457.363741
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=33.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 22.0532; sirius atomic difference: -1C, 6H, 2N) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009I3Z
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009I3Z
SCANS=2218
ADDUCT=[M+H]+
EXACTMASS=456.35644115
FORMULA=N/A
SPLASH=splash10-0c01-0896200000-27294fad99bd023ff3aa
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
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INSTRUMENT_MODEL=maXis impact
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989.87616	140.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009I40
PEPMASS=457.3662
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 22.0557; sirius atomic difference: 4C, 6H, -2O; buddy atomic difference: 4C, 6H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009I40
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009I40
SCANS=2219
ADDUCT=[M+H]+
EXACTMASS=456.35889952
FORMULA=N/A
SPLASH=splash10-052r-0972800000-ab837b821f120dc7f8f6
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009I41
PEPMASS=457.36618
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 22.0557; buddy atomic difference: 4C, 6H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009I41
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009I41
SCANS=2220
ADDUCT=[M+H]+
EXACTMASS=456.35888042
FORMULA=N/A
SPLASH=splash10-0abl-0862900000-141991f1c86da030c9b3
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009I42
PEPMASS=457.366763
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 22.0563; sirius atomic difference: 4C, 6H, -2O; buddy atomic difference: 4C, 6H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009I42
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009I42
SCANS=2221
ADDUCT=[M+H]+
EXACTMASS=456.35946332
FORMULA=N/A
SPLASH=splash10-0abi-0974800000-54830f73f75b5f2cba49
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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878.11731	16.0
1174.92444	35.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009I43
PEPMASS=457.366787
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=46.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 22.0563; sirius atomic difference: 4C, 6H, -2O; buddy atomic difference: 4C, 6H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009I43
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009I43
SCANS=2222
ADDUCT=[M+H]+
EXACTMASS=456.359487
FORMULA=N/A
SPLASH=splash10-059j-1951300000-d8b4b56aa8a5d67677dd
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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697.40656	15.0
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1008.37762	35.0
1557.01672	15.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009I44
PEPMASS=457.367105
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 22.0566; sirius atomic difference: 4C, 6H, -2O; buddy atomic difference: 4C, 6H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009I44
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009I44
SCANS=2223
ADDUCT=[M+H]+
EXACTMASS=456.35980509
FORMULA=N/A
SPLASH=splash10-0a4i-0892800000-5990d2e900c8a8975d9a
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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694.39648	15.0
694.51709	18.0
847.04846	17.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009I45
PEPMASS=457.367102
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=33.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 22.0566; sirius atomic difference: 4C, 6H, -2O; buddy atomic difference: 4C, 6H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009I45
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009I45
SCANS=2224
ADDUCT=[M+H]+
EXACTMASS=456.35980227
FORMULA=N/A
SPLASH=splash10-0ims-0950000000-04044dc21df73e2cac20
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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91.05558	408.0
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009I46
PEPMASS=457.36723
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 22.0567; sirius atomic difference: 4C, 6H, -2O; buddy atomic difference: 4C, 6H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009I46
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009I46
SCANS=2225
ADDUCT=[M+H]+
EXACTMASS=456.35992969
FORMULA=N/A
SPLASH=splash10-0a4i-0652900000-235f22f95c2bc5d5c83c
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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581.26807	11.0
581.47595	11.0
608.40894	33.0
608.53699	15.0
644.51715	23.0
646.48755	17.0
651.53113	22.0
653.54327	22.0
662.5694	19.0
666.30365	31.0
688.58978	19.0
692.57776	16.0
698.58124	14.0
713.59021	17.0
715.31885	22.0
718.48145	16.0
718.57983	16.0
726.49005	13.0
731.58368	20.0
732.60358	22.0
754.57251	18.0
788.63611	13.0
916.43463	27.0
1078.7417	36.0
1191.91077	34.0
1783.70129	43.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009I47
PEPMASS=457.367457
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 22.057; sirius atomic difference: 4C, 6H, -2O; buddy atomic difference: 4C, 6H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009I47
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009I47
SCANS=2226
ADDUCT=[M+H]+
EXACTMASS=456.36015707
FORMULA=N/A
SPLASH=splash10-0a4r-0972800000-ba5521d40606e2b64ea2
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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157.10237	54.0
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431.12878	34.0
434.16412	24.0
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455.23621	22.0
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456.35406	26.0
457.02261	21.0
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457.29395	33.0
457.36575	714.0
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458.30429	32.0
458.32965	30.0
458.36389	110.0
458.7901	17.0
459.22208	33.0
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459.35675	23.0
460.27029	17.0
460.32208	20.0
481.18695	33.0
504.3468	20.0
660.63245	28.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009I48
PEPMASS=457.367729
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=46.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 22.0572; sirius atomic difference: 4C, 6H, -2O; buddy atomic difference: 4C, 6H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009I48
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009I48
SCANS=2227
ADDUCT=[M+H]+
EXACTMASS=456.36042859
FORMULA=N/A
SPLASH=splash10-0a4r-1941400000-640574d12b05c081f7fc
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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79.05572	61.0
81.0717	151.0
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677.30927	36.0
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891.59229	23.0
897.53491	21.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009I49
PEPMASS=457.368556
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 22.0581; sirius atomic difference: -1C, 6H, 2N; buddy atomic difference: 4C, 6H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009I49
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009I49
SCANS=2228
ADDUCT=[M+H]+
EXACTMASS=456.3612563
FORMULA=N/A
SPLASH=splash10-0a4i-0773900000-ba622301c7ee65441ff2
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
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FILENAME=C26_library_final.mzXML
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
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INCHI=N/A
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009I4B
PEPMASS=458.345944
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
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SPECTRUMID=GNPS2LIB00000009I4B
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009I4B
SCANS=2230
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1941.04248	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009I4C
PEPMASS=458.347198
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 23.0367; sirius atomic difference: -1C, 5H, 1N, 1O; buddy atomic difference: -1C, 5H, 1N, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009I4C
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009I4C
SCANS=2231
ADDUCT=[M+H]+
EXACTMASS=457.339898486328
FORMULA=N/A
SPLASH=splash10-0a4i-3913000000-e0f7c58c7016ceff53eb
MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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285.11072	2005.8
313.2533	6083.5
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323.23529	2155.2
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341.21442	1703.0
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345.28036	1998.5
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359.25891	64110.8
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373.27283	4749.6
375.29041	2831.9
377.22528	2846.8
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440.24237	1736.0
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457.4451	6520.0
458.30267	1463.7
458.3551	9502.7
458.44879	1601.2
459.27295	3206.3
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009I4D
PEPMASS=458.347283
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 23.0368; sirius atomic difference: -1C, 5H, 1N, 1O; buddy atomic difference: -1C, 5H, 1N, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009I4D
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009I4D
SCANS=2232
ADDUCT=[M+H]+
EXACTMASS=457.33998338
FORMULA=N/A
SPLASH=splash10-0aor-0675900000-ed9084ad17b17f3a2f8d
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
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PEPMASS=458.347244
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 23.0367; sirius atomic difference: -1C, 5H, 1N, 1O; buddy atomic difference: -1C, 5H, 1N, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009I4E
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009I4E
SCANS=2233
ADDUCT=[M+H]+
EXACTMASS=457.33994406
FORMULA=N/A
SPLASH=splash10-0aou-0766900000-cb930bb373dd2dcbeec4
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
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715.09027	52.0
723.42902	136.0
730.40234	120.0
737.46313	136.0
738.5163	152.0
741.48529	156.0
743.67389	20.0
746.37622	164.0
753.44812	104.0
755.17896	20.0
756.29938	20.0
759.55042	108.0
775.8548	100.0
777.42822	64.0
781.53552	128.0
782.54181	180.0
785.48651	220.0
801.19867	20.0
803.47931	124.0
806.45178	96.0
816.55505	100.0
835.39807	20.0
851.50647	20.0
858.91321	20.0
864.91901	20.0
868.17285	20.0
869.81964	20.0
875.77515	84.0
885.42664	88.0
891.93384	136.0
893.47229	184.0
894.50061	224.0
896.59479	40.0
897.61896	220.0
898.41132	20.0
903.81213	20.0
926.71472	20.0
928.22833	96.0
951.9024	20.0
952.80426	20.0
993.09058	20.0
1000.72968	20.0
1004.07819	20.0
1017.43323	20.0
1026.84631	20.0
1105.71362	20.0
1113.36865	20.0
1119.69946	72.0
1133.22424	68.0
1178.12476	20.0
1184.65039	20.0
1231.4762	20.0
1235.89636	20.0
1254.12744	20.0
1336.56543	20.0
1363.29895	20.0
1374.15491	20.0
1381.43835	20.0
1401.245	20.0
1407.74927	20.0
1420.30103	20.0
1431.69702	20.0
1484.73767	20.0
1591.99915	20.0
1603.13171	20.0
1617.57947	20.0
1645.18555	20.0
1656.7854	20.0
1708.4696	20.0
1781.43787	20.0
1784.45984	20.0
1788.21582	20.0
1824.00464	20.0
1834.54822	20.0
1836.92468	20.0
1923.02295	20.0
1943.09167	20.0
1944.35376	20.0
1947.22131	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009I4F
PEPMASS=459.25769
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 23.9472) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009I4F
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009I4F
SCANS=2234
ADDUCT=[M+H]+
EXACTMASS=458.250390429688
FORMULA=N/A
SPLASH=splash10-0fsm-0013911100-45e536d4e585ef676b2b
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
130.06099	50.5
131.05098	18.9
132.11328	17.7
133.12573	32.8
134.98856	4.7
135.99564	140.4
136.84122	4.7
138.04451	19.5
140.27759	5.1
140.92871	15.0
142.10114	13.5
143.04651	10.0
146.1077	6.1
147.1286	388.6
149.14014	13.6
152.00488	39.0
153.22745	9.4
154.17108	119.5
155.11282	70.0
156.05357	17.6
157.13297	13.3
158.19449	59.1
159.13327	116.0
160.20877	31.2
161.02779	2.2
162.13014	4.5
163.41101	29.4
164.14764	7.5
165.05328	29.7
166.37309	12.5
168.93671	41.9
170.1216	57.0
171.27016	28.9
173.10907	22.3
174.06499	14.6
175.15009	168.9
176.11719	43.7
177.12889	39.2
179.22742	28.3
180.06161	24.9
181.14407	38.8
182.17076	8.5
183.14169	52.5
184.22433	30.7
185.24753	33.8
186.16048	30.5
187.10168	39.1
188.09853	38.9
189.27148	27.1
190.02405	8.1
191.22238	10.8
193.02222	22.0
194.355	37.7
195.19888	15.6
196.35623	12.5
197.1834	80.4
198.09007	118.1
199.18579	56.9
200.2485	46.0
201.19168	32.1
202.54335	3.9
203.19754	3.0
204.10666	20.9
205.21231	28.8
206.04401	16.0
207.14471	58.8
208.19803	11.4
209.19751	77.4
210.13321	18.3
211.23932	43.0
212.19832	44.4
213.30261	31.7
214.22147	19.1
215.21025	70.7
216.20946	24.8
217.39224	23.1
218.13216	44.8
219.08945	43.2
220.05835	9.5
221.16241	197.2
222.08565	17.6
223.17081	41.2
224.11743	15.2
224.76678	4.7
226.12363	680.5
227.18825	105.4
228.18762	89.6
229.32376	167.8
230.22473	38.7
231.20157	24.1
232.27086	26.0
233.18985	53.3
234.27014	24.4
235.86514	62.6
237.09894	442.1
238.23067	65.7
239.09888	76.9
240.18573	9.1
241.19853	15.9
242.3089	87.4
243.21942	19.2
244.12	61.1
245.1666	52.0
246.1748	16.8
247.14023	12.6
248.21185	50.8
249.17694	136.8
250.07874	25.6
251.16159	25.0
252.17093	48.1
253.28113	3.7
254.2565	30.6
255.20401	33.5
256.17987	78.7
257.18011	175.5
258.46802	52.8
259.26035	64.0
260.22363	98.2
261.25351	57.9
262.24155	46.8
263.22339	63.1
264.16837	13.3
265.33795	79.3
266.36786	10.4
268.07596	55.3
269.26547	56.1
270.3508	30.7
271.24557	17.5
272.25543	103.7
273.21484	69.5
274.29858	92.3
275.41248	67.4
276.24121	69.9
277.54208	21.4
278.32397	28.4
279.23138	52.3
280.07248	9.4
281.16946	35.1
282.29559	8.9
283.24832	37.3
284.11563	439.8
285.09628	179.8
286.26822	80.9
287.16107	67.2
288.29279	137.5
289.21051	106.8
290.44724	61.9
291.16135	21.8
291.98517	14.0
293.21881	34.1
294.3071	53.5
295.39456	67.2
296.3075	45.8
297.24152	14.9
298.26157	79.8
299.27887	41.3
300.09012	12.0
301.11093	59.7
302.19766	59.1
303.29968	79.0
304.21548	15.9
305.15079	47.1
306.01709	23.4
307.18817	44.6
308.15292	45.4
309.02869	19.1
310.01373	14.3
311.03336	54.6
312.17053	35.7
313.23273	55.5
314.1528	47.2
315.36343	132.6
316.5683	103.8
317.2529	667.3
318.33243	160.3
319.28165	64.8
321.01337	19.9
322.81262	53.2
323.51297	25.7
324.31473	13.8
325.38354	102.1
326.19736	35.8
327.25192	61.7
328.2493	40.0
329.28262	103.1
330.33716	123.1
331.33981	95.4
332.27814	65.6
333.22287	391.7
334.31146	72.9
335.71259	286.1
336.38293	5.8
337.40994	95.0
338.29202	132.6
339.28436	49.5
340.20639	219.9
341.23291	67.8
342.13437	71.8
343.18466	75.1
344.23462	41.1
345.28009	418.6
346.21793	1640.4
347.29846	357.2
348.47354	51.0
349.20944	12.0
351.3996	85.8
352.20059	14.3
353.38266	69.0
354.11664	126.6
355.09967	127.6
356.35324	20.7
357.33627	100.5
358.24933	169.9
359.11472	176.6
360.46671	136.8
361.44839	84.4
362.26639	80.3
363.09274	96.9
363.99088	113.9
364.67905	88.9
365.50296	18.3
366.56097	19.4
367.25076	43.9
368.41928	76.6
369.25613	110.1
370.25452	154.7
371.33521	225.3
373.09793	1226.9
374.17947	908.5
375.18024	246.4
376.23166	115.3
377.29089	180.3
378.33636	131.7
379.54865	85.3
380.55698	163.8
381.67618	176.0
382.42523	14.9
383.68335	163.3
384.50861	77.7
385.44104	128.3
386.26962	139.4
387.40363	192.4
388.22504	134.7
389.09613	138.7
390.37231	83.7
391.32956	185.6
392.48538	95.8
393.60196	98.7
394.58273	86.9
395.45816	221.8
396.33685	188.2
397.28442	188.3
398.35388	147.3
399.37793	141.7
400.4173	224.1
401.3945	89.7
402.56506	430.4
403.30743	199.1
404.12888	66.9
405.18616	168.3
406.36215	81.4
408.14529	110.8
409.42279	119.0
410.54593	80.5
411.61014	118.8
412.46756	288.2
413.4722	524.7
414.33353	883.4
415.4024	488.5
416.32761	298.6
417.24026	40.2
418.01236	244.9
418.95093	65.9
419.71841	22.8
420.33292	66.4
421.40558	62.2
422.86502	1088.6
423.9935	302.4
425.05447	204.1
426.29593	199.6
427.62759	274.9
428.27118	333.8
429.41409	394.7
430.31308	3503.3
431.32419	1279.2
432.42914	519.6
433.47644	125.4
434.40015	111.6
435.45126	388.6
436.42984	440.0
437.15729	97.2
438.04529	308.7
438.76489	124.7
439.61008	415.4
440.50485	1151.3
441.34232	2671.5
442.35373	980.9
443.34772	417.4
444.31558	470.6
445.18008	111.1
446.44244	331.3
447.6348	540.4
449.1337	1973.8
450.00528	2926.1
450.871	1766.2
451.87726	450.6
452.64404	178.8
453.65469	14.4
455.20273	6.7
458.27893	47.0
458.95535	150.7
459.90839	117.5
460.85574	7.4
462.01047	8.9
463.12308	18.5
464.11676	89.6
466.24472	23.2
467.54565	53.1
468.34329	101.4
469.46625	70.5
470.31772	93.1
471.29727	21.6
472.50415	148.8
473.79919	93.1
475.18246	86.1
476.00168	55.8
477.0014	62.9
478.38846	15.2
479.47052	85.5
481.26868	18.4
482.46082	36.2
484.15643	77.1
486.25574	1493.2
487.25491	991.5
488.34412	500.3
489.33258	314.5
490.41714	221.3
491.60205	24.6
492.46509	20.3
493.52481	66.8
494.47153	46.8
495.44614	15.5
496.27032	54.9
497.38248	36.2
498.99377	80.5
500.49786	127.4
501.2334	78.0
502.97305	86.3
504.36389	28.7
506.20068	51.7
507.27292	30.5
508.64362	224.6
509.61859	32.8
510.39175	30.0
511.44949	9.3
512.46344	9.8
513.34338	84.7
514.33051	59.1
515.19366	82.6
516.40228	42.7
517.26697	39.9
518.39746	86.3
520.57446	61.8
521.49182	7.8
522.42035	47.1
523.28644	321.6
524.25806	87.5
525.45966	32.1
526.39716	21.8
527.45721	38.9
529.31055	76.2
529.92212	33.7
531.3764	89.4
533.04962	67.4
534.64697	76.9
535.36975	20.7
536.44055	22.4
538.33698	16.5
539.35297	87.0
540.51868	41.0
541.37231	14.9
542.27979	21.4
543.37097	288.8
544.47217	150.8
545.44244	22.0
546.51074	105.0
547.23132	66.5
549.5213	41.0
550.19037	45.7
552.20758	104.5
552.96533	58.6
555.39911	5.7
556.47675	56.6
557.38483	81.3
558.42139	77.8
559.29163	68.9
560.35986	87.8
561.42163	20.8
562.45477	29.2
563.36053	13.6
564.724	37.5
565.39331	1251.7
566.37982	49.4
567.63092	74.0
568.63483	43.9
569.36371	105.9
570.5108	5.9
571.67456	54.7
572.50128	53.0
573.56085	97.9
574.38495	89.4
575.32477	64.6
576.49457	73.5
577.76221	77.5
580.27899	146.9
581.26117	134.5
582.07758	116.3
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585.29346	108.1
586.24945	132.8
587.36261	97.9
588.43793	25.0
589.34021	67.4
590.59167	94.6
591.46301	29.5
592.18811	4.5
592.81006	32.6
593.43707	15.1
594.66162	29.8
596.50299	68.5
597.35663	17.6
600.21375	361.8
601.36774	190.9
602.36157	38.7
603.32355	29.9
604.58582	67.2
606.00146	16.9
606.75043	6.6
607.38733	6.0
608.43408	57.5
609.51086	18.4
610.42847	59.0
611.44647	35.9
613.53308	105.1
614.3833	22.2
615.14368	3.3
616.43878	66.9
617.48114	20.5
620.51715	19.5
621.58276	59.7
622.75531	45.7
623.45599	42.4
624.4209	37.7
625.55487	41.8
628.20319	64.0
629.53668	56.3
630.43787	59.1
631.31879	77.5
632.26807	51.4
633.31598	60.0
635.67932	9.5
636.80359	22.9
637.41895	17.1
638.67456	72.7
639.31293	34.2
641.49731	79.9
642.37366	40.6
643.43372	19.6
644.32159	45.8
645.20648	48.1
646.32599	2.9
647.42603	15.0
648.2796	36.2
649.2276	10.5
652.16205	106.3
653.47791	44.6
654.5238	15.0
655.4248	14.1
656.36554	62.9
657.46588	52.6
658.65381	118.7
659.64465	48.9
660.52795	6.2
661.58228	20.4
663.04535	40.4
664.46179	11.6
665.69995	6.7
666.44934	5.9
667.38879	15.3
668.37793	23.4
669.77747	48.3
670.5011	111.6
671.45532	105.5
672.48663	59.5
673.4884	30.2
674.52582	62.1
675.66998	24.8
676.55939	12.6
678.49255	22.6
679.45343	47.6
681.39014	438.8
682.43365	176.5
683.45251	70.8
684.7135	8.9
685.52295	4.0
686.66968	17.1
687.56293	23.5
688.40369	21.8
690.36377	741.3
691.43372	296.3
692.49597	92.2
693.50342	56.5
694.56708	24.5
695.61554	44.7
696.47498	24.3
697.55762	77.8
698.47937	18.0
699.40607	53.4
700.57489	57.8
701.36707	33.6
702.45447	18.5
703.41229	32.4
704.56158	34.0
705.35724	8.6
706.70831	39.5
707.45856	146.7
708.5459	105.1
709.23474	32.0
710.56934	27.5
711.62396	14.6
713.70172	7.8
714.53931	14.6
715.45068	29.6
716.43164	14.4
717.53815	23.4
718.23914	6.1
720.71326	27.9
721.9079	7.9
722.55908	40.2
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725.49078	154.9
726.39624	41.5
727.44055	38.9
728.44177	18.3
729.38849	14.6
730.48804	14.4
731.5379	6.1
733.15271	29.0
735.19574	38.2
736.2771	14.8
737.85638	4.8
738.52588	5.7
740.30341	3.3
741.42664	353.7
742.44617	209.0
743.42694	178.8
744.42627	98.8
745.48584	162.4
746.48236	81.3
747.47107	17.1
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750.55469	22.1
751.34924	35.6
752.23309	50.6
753.48993	21.7
754.4953	38.3
756.55432	31.6
757.58594	23.6
759.64178	6.1
760.66046	3.2
761.47192	34.1
762.4339	31.0
763.45911	3.8
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765.54437	4.7
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770.44128	841.0
771.47791	308.3
772.51666	285.4
773.46307	115.2
774.5025	6.7
775.4425	9.4
781.66144	11.4
782.51691	40.8
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785.54535	9.9
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788.4845	146.1
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790.42371	19.6
791.60736	50.7
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797.63251	4.2
798.63641	24.9
799.54761	148.3
800.53992	4.7
801.2937	3.7
802.70294	29.6
803.57489	156.7
804.617	139.9
805.58057	57.8
806.57544	63.0
808.61261	21.2
810.17664	3.7
812.71436	15.8
815.61304	9.7
816.39526	9.5
819.40637	26.3
821.45795	30.8
824.71808	8.1
826.65973	18.3
829.59277	4.1
831.49695	313.9
832.54968	124.8
833.45502	43.9
834.18927	6.3
835.18951	16.2
841.59454	4.3
842.62158	9.7
843.38684	3.5
844.55438	5.4
846.49451	21.5
854.6239	4.2
867.65771	14.1
869.18555	10.0
869.80725	12.7
873.62683	6.2
886.44568	3.8
887.47021	5.6
893.61389	20.5
894.40863	23.6
895.17877	5.5
896.49768	21.4
902.44781	8.6
912.02075	13.8
929.40985	3.5
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009I4G
PEPMASS=459.27285
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 23.9623; sirius atomic difference: 1C, -4H, 1O); potential ISF/adduct/isotope [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009I4G
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009I4G
SCANS=2235
ADDUCT=[M+H]+
EXACTMASS=458.265549509008
FORMULA=N/A
SPLASH=splash10-052f-0009600000-0b08122f30933c391866
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=SCIEX
INSTRUMENT_MODEL=TripleTOF 5600
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009I4H
PEPMASS=459.273589
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=40.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 23.9631; sirius atomic difference: -6C, -4H, 1Cl, 3F, 4N, -3O; buddy atomic difference: 1C, -4H, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009I4H
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009I4H
SCANS=2236
ADDUCT=[M+H]+
EXACTMASS=458.266289261802
FORMULA=N/A
SPLASH=splash10-052f-3349600000-a8a986f8d434466fe558
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
57.02927	3116.0
58.06862	1979.2
59.00848	9944.4
61.9828	2984.3
63.95686	3244.9
68.98964	8555.8
69.02859	9234.8
70.98827	2534.1
71.00809	8739.2
71.04462	2119.6
71.77905	1893.4
73.02454	19227.6
75.11568	1996.8
78.95082	2805.6
78.95479	49671.4
79.95298	23867.7
80.41822	2035.4
80.96146	33424.5
83.00973	2376.9
83.04615	4817.7
87.0422	3482.2
89.02145	2833.3
92.02323	16649.7
92.99383	4521.4
94.99299	5268.7
95.04797	2759.5
96.95931	17634.2
101.02328	3710.8
107.04879	3278.2
108.02014	2438.5
108.98937	3404.0
109.06436	10581.2
110.98422	2228.7
111.04382	3443.2
112.98415	3921.8
113.02306	2296.9
116.99414	4731.6
119.04905	3487.9
124.00594	11547.2
125.05972	4235.0
128.03401	2162.9
128.99524	3353.3
132.98956	2578.6
134.02209	4708.9
135.03052	94519.4
136.03383	3121.4
140.01022	2405.8
140.99452	3282.7
149.05928	9089.2
151.02469	2549.7
152.99515	16873.7
154.99133	3811.6
156.39421	2190.3
159.00412	2710.3
161.021	2808.6
163.07332	2446.2
164.99509	3004.8
170.98582	2366.1
171.00574	2260.1
173.00153	2208.3
176.99379	2882.9
178.99168	4245.9
179.01064	2784.2
180.99019	3760.2
186.99844	3765.8
188.99474	4103.4
190.99248	3345.0
191.01021	2236.2
193.00807	2106.9
195.0648	3220.9
196.89423	1965.1
197.00072	2895.0
202.99123	4036.4
204.98946	3226.6
205.00798	3530.2
207.00505	8577.0
209.00046	14033.2
211.01762	2996.5
212.99608	2630.3
213.56343	2371.6
214.99094	3729.9
215.01059	3743.3
216.98901	4139.7
217.02596	2840.1
218.98575	5337.7
219.00462	2874.4
222.99825	3045.7
225.01398	2304.1
226.99098	11244.8
227.01138	7232.3
229.00687	12628.3
230.98523	2654.3
233.00169	2952.5
234.99802	4972.4
235.01819	3771.4
236.99551	5218.4
238.99153	3359.7
240.98827	8241.9
242.9848	3031.9
245.00104	3156.7
246.99911	17748.3
249.01482	4155.1
250.99162	3295.5
252.9872	8110.7
254.98557	5251.8
257.00354	17387.3
258.99728	2526.1
262.98834	2587.3
264.98535	3983.5
265.14462	2413.6
267.00476	3575.0
268.98248	4537.8
272.99487	3694.6
274.99152	15524.6
276.98398	2691.6
277.00986	7449.5
279.23065	9076.0
283.0007	3641.7
284.99396	2283.0
289.21402	2511.2
292.98203	3319.5
294.9975	11565.2
295.22409	2786.8
296.61682	16771.6
297.01501	10388.0
297.24435	28348.4
298.24475	4881.4
302.98343	2953.8
307.53268	2546.6
308.99353	3107.8
315.00616	3955.1
317.02115	7579.9
327.2673	12934.2
329.28162	9190.0
335.01157	8491.3
339.25177	11817.1
340.9823	2616.7
343.26337	15047.6
344.26648	3034.3
345.28021	39516.6
346.27988	9289.9
347.29315	12729.0
355.2616	8719.0
359.17932	3559.2
361.19937	11090.5
369.26312	2763.9
377.19391	9288.6
380.99515	2411.0
389.2702	2698.9
391.28595	332174.6
392.242	3609.4
392.289	87102.7
393.28656	11201.6
397.31097	3843.1
399.27167	3411.2
399.32446	2515.2
401.19492	3696.0
413.30612	4487.9
415.20914	2430.5
441.29712	2868.3
457.28839	17339.2
458.29678	9246.8
459.26901	242108.1
460.27579	66861.4
461.02719	4277.6
461.27234	13698.1
461.33072	105169.4
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009I4I
PEPMASS=459.285976
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 23.9755; sirius atomic difference: -2C, -5H, 3F, 2N, -2O; buddy atomic difference: -4H, 2N); potential ISF/adduct/isotope [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009I4I
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009I4I
SCANS=2237
ADDUCT=[M+H]+
EXACTMASS=458.27867638
FORMULA=N/A
SPLASH=splash10-002k-1956400000-82c2099ed6fd13f3f8eb
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
80.94461	276.0
91.0536	264.0
95.04574	172.0
105.06873	256.0
109.06483	220.0
118.08355	176.0
120.08672	192.0
128.06721	240.0
129.1832	144.0
133.04123	232.0
133.06416	172.0
133.10329	240.0
135.04813	264.0
138.18944	208.0
143.08084	144.0
145.09953	220.0
147.12115	276.0
151.07428	236.0
158.10803	152.0
163.07295	136.0
171.11261	208.0
173.12856	136.0
185.09599	264.0
186.93961	224.0
189.09442	192.0
190.10292	212.0
191.00296	244.0
192.00153	224.0
195.12112	304.0
197.14503	184.0
202.09081	112.0
210.38051	188.0
213.16335	140.0
215.10939	176.0
217.16093	144.0
225.12134	248.0
227.10912	272.0
229.00334	208.0
233.08542	224.0
239.09937	176.0
247.13605	124.0
254.19348	288.0
267.10187	172.0
271.17828	148.0
273.19849	176.0
282.18848	136.0
284.19894	144.0
291.21204	196.0
298.21448	148.0
308.14093	188.0
309.18866	120.0
311.19824	212.0
314.19666	172.0
321.27258	228.0
324.14362	160.0
325.28629	168.0
326.26221	168.0
329.16623	148.0
329.27805	288.0
331.23431	156.0
339.28333	116.0
340.17365	200.0
345.20767	244.0
347.29755	212.0
349.31201	160.0
353.21271	92.0
357.28156	180.0
359.24939	204.0
366.23444	228.0
387.14319	228.0
403.24557	256.0
407.26727	220.0
409.26752	148.0
410.36206	152.0
411.36536	180.0
423.32043	152.0
430.33072	144.0
441.32773	176.0
443.15869	120.0
457.31363	172.0
457.3519	184.0
459.28571	272.0
460.40076	168.0
461.36951	116.0
461.39938	176.0
462.28793	180.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009I4J
PEPMASS=459.310103
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 23.9996; sirius atomic difference: 2H; buddy atomic difference: 2C) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009I4J
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009I4J
SCANS=2238
ADDUCT=[M+H]+
EXACTMASS=458.30280338
FORMULA=N/A
SPLASH=splash10-0a4i-0221900000-5a12ac6254eb93ed4f77
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
86.09499	34.0
95.08376	14.0
99.08281	23.0
106.06317	29.0
109.06281	23.0
109.10056	25.0
111.07763	21.0
115.0393	20.0
115.08048	35.0
119.08483	26.0
121.09781	51.0
123.11579	27.0
131.08592	38.0
133.09883	24.0
139.0578	22.0
139.14586	14.0
145.10962	28.0
147.08009	21.0
147.11482	24.0
149.13374	39.0
153.08786	29.0
154.04808	17.0
155.00771	22.0
161.13278	34.0
165.08585	28.0
166.09834	21.0
170.10983	24.0
173.13181	38.0
174.15039	20.0
175.15442	42.0
177.05034	35.0
177.10866	35.0
177.16347	46.0
178.05927	20.0
179.0369	22.0
184.1205	47.0
185.13422	19.0
185.57826	13.0
187.11436	38.0
189.16586	22.0
191.05981	35.0
195.07187	31.0
197.10168	19.0
199.11334	26.0
199.14851	26.0
201.14722	28.0
205.08473	42.0
205.11139	17.0
205.13139	29.0
205.15463	18.0
207.11278	50.0
209.15416	28.0
211.02625	19.0
213.16615	27.0
217.15521	19.0
217.67889	19.0
219.14264	29.0
221.11082	19.0
223.02687	21.0
223.16829	17.0
225.15045	32.0
226.16335	27.0
227.18655	20.0
230.20035	25.0
231.21045	17.0
235.17345	45.0
236.17775	23.0
236.45909	37.0
243.20833	33.0
244.21567	15.0
247.16676	23.0
247.23933	28.0
248.14244	26.0
253.04987	21.0
255.13258	21.0
257.03839	16.0
257.22949	19.0
259.24133	20.0
262.15442	38.0
262.18793	20.0
263.15652	20.0
263.22214	24.0
266.28903	24.0
267.19431	17.0
268.14713	19.0
279.18677	29.0
283.20453	25.0
286.18594	17.0
289.17599	23.0
289.25473	17.0
289.98953	14.0
291.65366	12.0
292.20105	13.0
295.21155	27.0
296.23233	21.0
297.22018	22.0
297.26627	14.0
299.03928	27.0
299.228	26.0
299.26733	18.0
301.17557	24.0
307.27979	27.0
308.21106	17.0
311.23218	16.0
313.22278	18.0
315.2684	18.0
319.23248	13.0
324.27042	13.0
326.21353	26.0
327.18802	19.0
329.2854	25.0
331.2616	27.0
333.27966	29.0
337.26877	19.0
339.26804	21.0
346.28329	13.0
347.2236	25.0
347.2963	53.0
349.16351	36.0
363.24893	23.0
365.32239	16.0
366.20163	17.0
366.31958	26.0
369.1951	20.0
373.25314	15.0
375.34103	19.0
377.26843	21.0
383.31107	52.0
385.31964	16.0
386.31384	16.0
387.31546	18.0
389.36029	18.0
398.23557	12.0
399.29672	23.0
403.33292	23.0
405.19714	28.0
405.33908	25.0
407.76123	30.0
409.31631	15.0
411.19757	20.0
412.26129	23.0
412.39566	36.0
413.20181	24.0
413.37219	26.0
415.31918	53.0
416.33472	21.0
421.32922	26.0
423.34317	17.0
425.34012	32.0
427.31216	39.0
430.28763	18.0
439.25452	32.0
440.36826	19.0
441.28964	51.0
441.34851	26.0
443.25156	20.0
443.32239	69.0
444.45883	15.0
445.33432	58.0
454.83701	15.0
456.05081	17.0
456.35092	46.0
456.40417	46.0
457.29343	516.0
457.34583	438.0
458.16812	35.0
458.31265	115.0
458.35394	174.0
459.21301	24.0
459.25769	48.0
459.31012	1109.0
459.50574	26.0
459.58469	28.0
459.89746	12.0
460.03229	22.0
460.31137	281.0
460.42139	54.0
460.77103	17.0
461.25632	64.0
461.32629	300.0
461.41574	32.0
462.22128	25.0
462.28711	13.0
462.32816	90.0
463.24692	14.0
463.29919	15.0
463.34293	37.0
482.35251	20.0
556.35406	12.0
591.38934	21.0
614.44165	17.0
657.40784	24.0
796.60303	17.0
1823.68994	30.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009I4K
PEPMASS=459.321535
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 24.011; sirius atomic difference: -4C, 4N, 1O; buddy atomic difference: 1C, 2N, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009I4K
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009I4K
SCANS=2239
ADDUCT=[M+H]+
EXACTMASS=458.31423484
FORMULA=N/A
SPLASH=splash10-0a4i-0333900000-2dc734906b7820c18de3
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
75.91675	20.0
95.08595	200.0
96.08891	156.0
97.09909	188.0
98.0988	188.0
99.32741	20.0
111.4497	20.0
118.00564	20.0
119.09011	200.0
120.96324	252.0
121.07041	256.0
122.09853	184.0
123.07806	212.0
123.10895	240.0
123.27665	20.0
125.00219	224.0
127.11376	220.0
131.08707	184.0
132.83646	20.0
133.09779	108.0
134.06285	192.0
135.11368	384.0
137.14421	144.0
141.09294	272.0
143.10608	180.0
145.1073	264.0
146.9789	308.0
147.25137	88.0
151.14767	192.0
153.09332	164.0
159.08403	264.0
159.79697	20.0
165.09006	224.0
169.02664	120.0
169.22572	280.0
173.10899	164.0
173.13777	304.0
175.08162	220.0
175.15164	220.0
177.11038	208.0
178.17294	152.0
179.14287	204.0
181.10666	224.0
187.03781	192.0
189.09625	304.0
189.16187	204.0
191.17979	196.0
193.10045	52.0
193.12532	116.0
194.11568	312.0
194.32069	20.0
197.12706	240.0
202.13255	228.0
202.81998	48.0
203.04088	136.0
203.34978	84.0
213.12628	208.0
217.08299	152.0
217.46394	44.0
218.1241	160.0
221.1889	176.0
225.15033	188.0
227.31528	96.0
229.19254	244.0
230.1808	176.0
231.14265	316.0
231.16817	236.0
232.14554	160.0
232.16977	144.0
233.10219	252.0
234.08821	196.0
234.7	160.0
235.13269	188.0
239.1955	240.0
241.20752	120.0
243.21518	220.0
243.65604	284.0
244.21495	104.0
246.55064	68.0
247.23477	120.0
247.29729	228.0
253.19402	120.0
255.13374	20.0
255.16867	156.0
256.89603	100.0
258.12747	196.0
259.21463	212.0
259.32346	52.0
262.22571	144.0
267.23148	384.0
269.22565	204.0
273.23322	240.0
275.08939	248.0
278.18481	240.0
283.24445	280.0
284.24576	176.0
285.1347	20.0
293.75604	20.0
297.2316	200.0
301.21393	136.0
302.20847	160.0
303.17758	180.0
303.23929	140.0
304.80612	120.0
306.40137	76.0
307.26501	188.0
309.21616	172.0
310.56006	20.0
311.30325	156.0
316.28998	148.0
317.24536	144.0
325.2663	308.0
326.11304	20.0
329.28729	148.0
337.28647	168.0
338.18161	184.0
338.90222	20.0
339.29395	224.0
342.25565	192.0
343.04318	124.0
344.26675	120.0
345.19379	168.0
347.11667	44.0
347.19427	1940.0
347.2908	96.0
347.64285	72.0
347.77631	40.0
348.19821	368.0
348.28442	36.0
348.58328	180.0
349.20172	208.0
350.80078	84.0
351.23285	212.0
355.16718	164.0
359.11588	124.0
364.32623	216.0
365.32492	204.0
369.52823	20.0
372.89133	20.0
373.22156	116.0
379.32236	140.0
381.31906	124.0
383.31714	196.0
385.17993	20.0
398.34839	132.0
398.66745	20.0
399.36533	160.0
401.24786	276.0
401.73782	184.0
403.19757	132.0
403.32935	256.0
404.89197	56.0
411.36017	232.0
412.36691	172.0
414.34747	156.0
415.29987	536.0
415.3598	160.0
416.2981	192.0
419.25455	124.0
419.3056	200.0
420.30139	156.0
421.28421	188.0
421.34512	192.0
421.78629	92.0
421.99454	108.0
422.13748	52.0
422.354	148.0
423.35281	244.0
423.4906	104.0
424.3707	116.0
425.36649	188.0
426.3306	164.0
426.38486	276.0
431.15927	220.0
439.35522	544.0
440.36111	232.0
440.39575	180.0
441.36713	176.0
441.95084	204.0
442.17654	76.0
442.23508	128.0
442.37857	216.0
442.50687	88.0
443.34137	224.0
448.08234	52.0
453.97223	120.0
455.03607	68.0
456.36017	120.0
457.23547	152.0
457.29034	692.0
457.3569	1308.0
457.97974	128.0
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BEGIN IONS
TITLE=GNPS2LIB00000009I4L
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 24.0159; sirius atomic difference: 1C, 2N, -1O; buddy atomic difference: 6C, -3O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009I4L
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009I4L
SCANS=2240
ADDUCT=[M+H]+
EXACTMASS=458.319146533203
FORMULA=N/A
SPLASH=splash10-052g-0015900000-6e21ad28825b8253833c
MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap Velos
IONIZATION=ESI
CHROMATOGRAPHY=LC
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444.33774	4.6
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460.29935	6.3
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009I4M
PEPMASS=459.339014
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 24.0285; sirius atomic difference: 4N, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009I4M
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009I4M
SCANS=2241
ADDUCT=[M+H]+
EXACTMASS=458.33171414
FORMULA=N/A
SPLASH=splash10-0bt9-0784900000-07ca46d15968f18ad8d2
MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Bruker
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IONIZATION=ESI
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009I4N
PEPMASS=459.344735
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 24.0342) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009I4N
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009I4N
SCANS=2242
ADDUCT=[M+H]+
EXACTMASS=458.33743471
FORMULA=N/A
SPLASH=splash10-06r6-0595800000-ccc9c0dda716d0f040b9
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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1998.73596	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009I4O
PEPMASS=459.346666
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 24.0362; sirius atomic difference: 3C, 4H, -1O; buddy atomic difference: 3C, 4H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009I4O
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009I4O
SCANS=2243
ADDUCT=[M+H]+
EXACTMASS=458.33936584598
FORMULA=N/A
SPLASH=splash10-00kb-3942000000-5fa9f876c263d1652c2d
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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199.10252	39162.8
199.10519	10680.7
199.10786	2122.2
199.13954	2810.3
199.1422	7645.3
199.14487	13636.8
199.14754	16957.4
199.15019	15050.5
199.15286	9360.2
199.15553	3724.4
201.12149	5781.7
201.12419	11458.5
201.12691	14777.0
201.12961	13213.4
201.13231	8200.1
201.13503	3342.8
201.15396	2693.3
201.15668	8964.8
201.15938	18182.4
201.16208	27489.8
201.16479	26343.4
201.1675	16104.7
201.1702	6558.0
201.17291	3077.1
203.10023	3464.1
203.10298	8149.0
203.10573	11812.6
203.10847	11476.2
203.11122	7486.3
203.11397	2939.0
203.13327	1670.2
203.13602	4850.7
203.13876	12823.1
203.14151	19757.7
203.14426	19641.5
203.147	9575.1
203.14975	4982.8
203.1525	1777.2
203.16876	3566.6
203.17151	20617.4
203.17426	53762.8
203.177	89325.1
203.17975	102553.1
203.1825	71930.0
203.18524	38380.2
203.18799	11312.0
203.19073	3180.9
205.11179	2458.0
205.11458	10724.5
205.11737	31847.9
205.12015	54964.1
205.12294	69587.6
205.12572	52455.9
205.12851	29837.2
205.1313	8160.9
205.13408	1073.8
205.15021	3372.2
205.153	8474.2
205.15578	13635.9
205.15857	15890.0
205.16136	15316.2
205.16415	13147.7
205.17812	3131.1
205.18091	5545.9
205.1837	16053.1
205.18649	59684.0
205.18927	187580.9
205.19206	329349.0
205.19485	440107.9
205.19763	353785.2
205.20042	209700.4
205.20322	74174.5
205.20601	19977.7
205.20879	7751.7
205.21155	8011.7
205.21434	4160.4
205.21712	2530.8
207.12663	1462.5
207.12946	4057.4
207.13229	11241.6
207.13512	19646.0
207.13794	24508.2
207.14078	18086.1
207.1436	9907.0
207.14642	3877.7
209.11168	5763.6
209.11455	9470.2
209.11742	9894.6
209.12029	6465.8
209.12315	2023.5
209.1461	4361.2
209.14897	9354.3
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209.15471	13432.9
209.15758	9549.4
209.16045	4508.6
213.15652	5019.6
213.15947	10687.2
213.16243	15172.5
213.16537	15424.3
213.16833	11217.0
213.17128	5506.2
215.13336	2215.5
215.13635	7413.3
215.13934	14963.2
215.14233	22095.6
215.14534	20759.9
215.14833	12607.2
215.15132	5135.9
215.15431	1884.0
215.17528	5704.0
215.17827	9005.2
215.18126	9630.9
215.18425	7237.8
215.18724	3599.5
217.11043	2195.6
217.11346	4292.2
217.1165	14812.7
217.11952	25950.5
217.12256	33451.9
217.1256	25671.5
217.12863	14581.8
217.13167	4504.6
217.1347	1997.8
217.15291	5208.3
217.15594	9334.1
217.15898	11273.8
217.16202	9603.5
217.16505	5527.8
217.18631	2732.0
217.18935	7432.3
217.19238	17769.7
217.19542	21015.1
217.19846	14301.4
217.20149	6759.9
217.20453	3379.5
219.12718	2476.8
219.13025	6191.8
219.13333	15842.2
219.13641	26195.3
219.13948	27326.4
219.14256	17996.1
219.14565	8851.8
219.14871	2101.8
219.20105	3213.1
219.20412	8606.4
219.2072	14574.1
219.21028	17239.8
219.21336	14760.3
219.21643	9078.3
219.21951	3807.9
221.14162	1976.2
221.14474	7031.7
221.14786	19972.0
221.15099	34362.8
221.1541	42299.9
221.15723	30745.2
221.16034	16592.4
221.16345	3796.4
223.11618	1851.4
223.11934	6305.8
223.1225	28374.1
223.12566	97332.7
223.12881	179027.4
223.13199	252470.0
223.13515	215849.9
223.13831	129773.7
223.14146	51776.7
223.14464	14484.2
223.1478	4562.5
223.15096	1559.4
223.16051	2152.0
223.16367	9031.7
223.16682	19418.4
223.16998	21014.2
223.17316	9934.7
223.17632	4495.9
223.17947	1353.6
225.15654	4929.9
225.15974	10109.2
225.16295	13769.7
225.16615	13050.6
225.16936	8319.4
225.17256	3056.2
227.16649	1887.4
227.16974	5446.2
227.17299	15144.4
227.17624	25796.8
227.17949	31079.4
227.18274	22400.0
227.18599	12074.2
227.18922	3466.7
229.18382	2623.2
229.18712	10334.7
229.1904	19823.3
229.1937	29540.9
229.19699	27823.0
229.20027	17341.9
229.20357	7680.0
229.20686	2486.8
231.12802	2645.8
231.13136	12877.5
231.13469	24340.8
231.13802	34086.8
231.14136	27704.0
231.14468	16055.2
231.14803	5331.2
231.15135	2063.9
231.16469	4000.6
231.16803	9828.2
231.17136	15541.8
231.1747	16672.9
231.17802	12257.3
231.18137	5840.4
231.19803	2040.8
231.20137	4320.3
231.20471	13186.6
231.20804	22879.7
231.21138	27761.6
231.21471	19796.6
231.21805	10600.7
231.22137	2255.1
233.14096	1735.9
233.14433	5038.6
233.14772	13496.6
233.15109	22401.9
233.15446	25836.2
233.15785	18420.8
233.16122	10199.8
233.1646	2559.8
235.12216	1643.4
235.12558	5399.3
235.129	10258.8
235.13242	19566.2
235.13585	11435.4
235.13927	7104.1
235.14268	3089.3
235.15637	2781.4
235.15979	5133.3
235.16321	15118.2
235.16663	25993.6
235.17004	28297.8
235.17346	18368.7
235.1769	8633.9
235.18031	2806.3
239.16811	3022.4
239.1716	8991.8
239.17511	18985.4
239.17862	28747.9
239.18213	26024.0
239.18564	15699.5
239.18915	6320.8
239.19266	1979.6
241.18414	3006.0
241.1877	11037.3
241.19125	19809.9
241.19481	26674.3
241.19836	20814.2
241.20192	11430.0
241.20546	2778.1
243.16473	6244.0
243.16832	12699.7
243.17192	17593.7
243.17552	16956.2
243.17912	11166.9
243.18271	4679.8
243.2007	3441.6
243.2043	10219.0
243.2079	18291.9
243.2115	23059.9
243.21509	16270.3
243.21869	8214.4
243.22229	2468.1
245.14423	4558.5
245.14787	10232.6
245.1515	14847.6
245.15515	14714.3
245.15878	10339.2
245.16243	5742.0
245.17677	2614.4
245.1804	13843.1
245.18405	30821.2
245.1877	49120.3
245.19133	50038.5
245.19498	32261.2
245.19862	15497.5
245.20226	4067.0
247.16273	5186.9
247.16643	9850.7
247.1701	11991.7
247.1738	10112.6
247.17747	6093.7
247.19591	5848.9
247.1996	12298.2
247.20328	17637.2
247.20697	17472.6
247.21066	11731.5
247.21434	4924.3
249.13911	3532.3
249.14285	7503.4
249.14658	10576.9
249.15031	10505.3
249.15404	7326.2
249.15778	3392.7
249.17642	2764.7
249.18016	6488.2
249.18388	9388.2
249.18762	8873.4
249.19135	5098.9
253.18279	2370.2
253.1866	6191.7
253.19043	13915.5
253.19424	19866.9
253.19806	16328.4
253.20189	7546.9
253.2057	2980.0
255.15848	1269.9
255.16235	4402.6
255.16621	13865.3
255.17009	24582.7
255.17395	33356.2
255.17781	26671.9
255.18169	14938.5
255.18555	4055.5
255.19714	3551.2
255.20102	6412.5
255.20488	15251.2
255.20876	22431.3
255.21262	21717.9
255.21649	13536.8
255.22035	5537.3
255.22423	2066.6
257.17697	4911.5
257.18088	20085.2
257.18478	39049.2
257.18869	57494.1
257.19263	52539.2
257.19653	32438.6
257.20044	14003.0
257.20435	2881.8
259.15625	3481.3
259.16022	9165.5
259.16418	17248.3
259.16812	23407.1
259.17209	19185.6
259.17606	10572.4
259.17999	4745.0
259.18396	2609.0
259.19278	2210.7
259.19675	9614.2
259.20071	20908.6
259.20465	32703.2
259.20862	33198.4
259.21259	21166.0
259.21655	9609.3
259.22049	1117.2
261.17441	5284.3
261.17841	9734.1
261.1824	13169.2
261.18643	13528.1
261.19043	10973.9
261.19443	7463.2
261.19843	4651.4
261.21045	3183.1
261.21445	11080.2
261.21844	19930.8
261.22244	23161.2
261.22647	15696.7
261.23047	7770.6
261.23447	2278.7
263.19193	3213.2
263.19595	6699.9
263.20001	9241.6
263.20407	8790.0
263.20813	5563.7
269.18134	6135.5
269.18552	12064.4
269.1897	15996.6
269.19388	15174.1
269.19809	10339.0
269.20227	4935.9
271.15692	2470.0
271.16116	6753.4
271.16537	11510.2
271.16962	19952.4
271.17386	15023.5
271.1781	7092.6
271.18234	771.8
271.1908	2858.6
271.19504	14057.6
271.19928	28489.3
271.20352	43865.0
271.20776	41593.1
271.21198	25920.8
271.21622	11704.6
271.22046	2563.6
273.16718	3693.5
273.17145	19480.1
273.17575	66424.6
273.18002	119111.1
273.1843	162681.5
273.1886	133106.1
273.19287	78872.3
273.19714	28998.8
273.20145	7549.7
273.20572	3810.5
273.21002	8264.4
273.21429	16373.1
273.2186	24854.3
273.22287	24224.9
273.22714	16028.8
273.23145	8367.6
273.23572	3581.0
273.24857	5336.6
273.25287	7022.5
273.25714	8006.2
273.26144	7299.4
273.26572	4698.4
275.15225	4655.0
275.15659	8093.6
275.16092	10063.1
275.16525	9819.2
275.16959	8188.7
275.17392	6240.9
275.18701	2990.8
275.19135	11716.6
275.19568	22142.6
275.20001	32042.2
275.20435	27643.7
275.20865	15840.3
275.21298	5378.1
277.16791	3651.9
277.1723	8282.7
277.17667	17373.1
277.18106	20089.0
277.18542	13820.9
277.18982	5802.1
277.19418	2132.7
283.1955	4367.0
283.20001	8209.4
283.20453	10463.6
283.20905	9535.8
283.21356	6131.2
285.16815	1526.7
285.17273	9938.0
285.17731	26166.8
285.18185	44101.9
285.18643	52373.6
285.19101	37793.9
285.19559	20950.4
285.20013	6181.9
285.20471	1364.7
285.24539	3097.3
285.24994	7087.7
285.25452	10910.1
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285.26367	9158.0
285.26822	4773.9
287.18387	1917.8
287.18851	9629.3
287.19312	23393.4
287.19772	38405.2
287.20236	41809.3
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287.21158	13720.3
287.21619	3394.7
287.25757	3493.2
287.26218	8711.1
287.26678	18140.7
287.27142	26683.5
287.27603	23657.6
287.28064	14439.0
287.28528	5806.4
287.28989	1625.9
289.19727	3163.9
289.20193	17509.3
289.2066	53334.0
289.21124	91217.3
289.21591	114982.5
289.22058	86133.1
289.22525	48788.2
289.22992	15165.9
289.23459	3466.7
291.17657	969.6
291.18127	6063.0
291.186	21073.5
291.1907	37337.4
291.19543	48982.1
291.20013	37429.7
291.20486	21927.6
291.20956	6775.8
291.21429	2299.5
291.21899	5199.9
291.22372	13284.5
291.22842	21449.9
291.23315	23394.0
291.23785	15570.0
291.24258	6347.6
291.24728	2476.2
295.22501	4477.3
295.22983	17826.2
295.23465	38819.7
295.23947	61743.4
295.24426	65272.9
295.24908	43199.6
295.25391	21543.5
295.2587	4708.8
297.17331	3625.2
297.17816	7252.7
297.18301	9597.4
297.18787	9095.5
297.19275	6049.3
297.24133	3206.1
297.24622	7393.2
297.25107	13530.9
297.25592	17574.8
297.2608	16587.4
297.26566	11323.1
297.27051	5273.5
299.18558	3271.0
299.19046	7742.6
299.19537	13276.2
299.20029	16926.3
299.2052	16161.4
299.21011	11260.2
299.21503	5418.0
299.22974	6439.2
299.23465	9553.0
299.23956	10271.1
299.24448	8151.0
299.24939	4551.2
301.19852	2391.3
301.20346	7118.7
301.20844	13372.0
301.21338	17217.9
301.21835	16081.6
301.2233	10898.5
301.22827	5220.5
303.17673	1589.1
303.18173	10160.1
303.18674	28797.7
303.19177	49002.1
303.19678	56985.5
303.20178	39851.2
303.20679	21837.8
303.21179	7014.4
303.2168	4499.9
303.2218	10418.5
303.22681	18549.7
303.23181	23219.5
303.23685	18089.1
303.24185	8108.8
303.24686	3350.0
305.1998	6615.7
305.20486	12220.2
305.20993	14907.7
305.21497	12758.9
305.22003	7646.5
305.2251	3103.9
307.21255	3993.4
307.21765	9227.5
307.22275	14191.4
307.22787	15222.0
307.23297	11723.6
307.2381	6366.6
311.25653	3231.3
311.26175	9261.3
311.26697	17139.9
311.27219	23899.4
311.27737	19487.9
311.28259	10750.5
311.28781	4597.5
311.293	1795.2
313.22913	1992.1
313.23438	9630.9
313.23965	35991.4
313.2449	69256.1
313.25015	101743.3
313.25543	92728.7
313.26068	57478.1
313.26593	25210.6
313.27121	6836.4
313.27646	1733.7
315.2164	2669.5
315.22171	7320.8
315.22702	13356.4
315.23233	17457.6
315.23764	16475.7
315.24295	8472.1
315.24826	5439.8
315.25357	11490.6
315.25888	29034.8
315.26419	47892.6
315.2695	53643.4
315.27481	35762.2
315.28012	17464.2
315.28543	3643.9
317.20056	5475.2
317.20593	9573.3
317.21127	10989.7
317.21664	8696.1
317.22198	4598.2
317.23807	4654.7
317.24344	7500.5
317.24881	8717.8
317.25415	7904.8
317.25952	5816.0
321.22549	1991.6
321.23096	10854.5
321.23642	20349.0
321.24188	27946.4
321.24734	22451.5
321.25278	13033.1
321.25824	4107.7
323.22815	6443.8
323.23364	9937.2
323.23917	10487.5
323.24469	7577.5
323.25018	3514.2
325.23291	1749.2
325.23846	4699.1
325.24402	11100.3
325.2496	18335.3
325.25516	18437.7
325.26071	11289.8
325.2663	4349.2
329.23642	3249.7
329.2421	8503.2
329.24777	13406.6
329.25342	8774.8
329.25909	5451.5
329.26447	7461.0
329.27011	27040.0
329.27579	53874.7
329.28146	80338.7
329.28714	74539.6
329.29279	45831.6
329.29846	19313.7
329.30414	4307.2
331.24594	1952.3
331.25168	10240.4
331.25739	20269.9
331.26312	28190.5
331.26883	22175.6
331.27454	12137.6
331.28027	2801.6
339.25159	3602.8
339.25751	11369.5
339.26346	18977.6
339.26938	21815.6
339.2753	15185.9
339.28122	5829.0
339.28717	1840.1
341.22223	2926.8
341.22821	11446.5
341.23419	40888.7
341.24017	77570.5
341.24615	111422.7
341.25214	97365.1
341.25812	59184.5
341.2641	23575.7
341.27008	6999.1
341.27606	4924.7
341.28186	10063.5
341.28784	11208.2
341.29382	4206.8
343.21579	5476.9
343.22183	8570.1
343.22787	9237.1
343.23389	6932.0
343.23993	339.5
343.24338	4545.1
343.24939	16833.4
343.25543	29394.2
343.26147	35395.6
343.26749	24791.0
343.27353	12709.8
343.27957	3288.9
347.27444	4111.2
347.28061	10466.6
347.28674	18578.2
347.29288	24026.0
347.29901	19166.1
347.30515	11214.5
347.31131	3767.0
355.24844	4398.7
355.25482	11152.1
355.26117	17165.9
355.26752	17691.1
355.27386	12442.8
355.28021	5804.6
357.25763	1817.4
357.26404	7857.7
357.27045	16650.6
357.27686	25604.3
357.28326	23664.8
357.28967	13579.6
357.29608	4176.8
359.22598	394.7
359.23245	6927.8
359.23889	29463.3
359.24536	85245.7
359.25183	145296.3
359.25827	183743.1
359.26474	139586.8
359.27121	80429.1
359.27765	25719.4
359.28412	6380.9
359.29059	1475.9
373.25778	3527.4
373.26462	8220.2
373.27145	17453.6
373.27829	19179.3
373.28516	9753.2
373.29199	5004.6
373.29883	1626.9
381.28629	2694.4
381.29333	10738.4
381.30042	35366.2
381.30746	62324.5
381.31454	83076.7
381.32159	65267.1
381.32867	37474.1
381.33572	11243.3
381.3428	991.8
391.2583	2099.0
391.26562	9102.2
391.27298	20690.2
391.28033	33061.3
391.28766	34289.4
391.29501	22623.4
391.30234	11333.2
391.30969	3129.5
399.2948	3079.4
399.30237	11599.5
399.30994	35148.2
399.3175	61076.4
399.3251	81161.6
399.33267	65058.7
399.34024	38160.5
399.34781	13179.8
399.35538	2714.0
403.25928	2407.6
403.26697	7592.9
403.27466	14056.5
403.28232	17731.7
403.29001	15810.1
403.2977	9655.3
403.30539	3591.4
409.28693	3701.0
409.2948	12370.3
409.30264	21195.9
409.31049	26199.1
409.31836	19460.2
409.3262	10772.5
409.33408	3644.4
427.28903	1853.3
427.29739	5958.7
427.30579	16327.4
427.31415	27952.5
427.32254	32955.1
427.3309	22548.6
427.33929	11187.9
427.34769	2061.1
459.30225	3143.4
459.31158	9347.4
459.32092	36489.2
459.33026	83695.5
459.3396	134255.6
459.34894	144889.5
459.35828	98098.0
459.36761	51232.3
459.37695	16389.5
459.38629	4792.3
459.39563	176.1
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009I4P
PEPMASS=459.346716
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 24.0362; sirius atomic difference: 3C, 4H, -1O; buddy atomic difference: 3C, 4H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009I4P
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009I4P
SCANS=2244
ADDUCT=[M+H]+
EXACTMASS=458.33941559
FORMULA=N/A
SPLASH=splash10-052f-0685900000-f8ae220e0bab11486f38
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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81.07164	132.0
87.4558	20.0
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91.05038	156.0
92.38309	20.0
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102.6367	20.0
105.06573	232.0
105.46959	20.0
106.07069	56.0
107.08454	332.0
109.10278	316.0
110.06741	188.0
111.11989	228.0
111.33496	92.0
112.02405	20.0
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121.09982	324.0
123.11736	580.0
125.13482	484.0
125.99331	20.0
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130.12131	20.0
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131.07777	220.0
133.06082	132.0
133.09981	180.0
134.10626	176.0
135.12114	240.0
136.07954	212.0
136.12593	180.0
137.09718	88.0
137.13748	308.0
139.14619	244.0
139.8835	20.0
145.08492	220.0
145.10168	412.0
145.12323	28.0
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147.12503	272.0
149.09683	232.0
151.1062	176.0
151.1506	208.0
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155.08604	200.0
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157.09537	72.0
159.11763	220.0
161.04684	208.0
161.13515	276.0
162.03984	212.0
163.07397	220.0
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164.61095	20.0
165.06783	236.0
165.13168	88.0
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165.72234	88.0
166.10899	120.0
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167.23056	76.0
167.87904	20.0
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187.07568	220.0
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188.14581	72.0
188.42952	120.0
188.58783	108.0
188.88005	20.0
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199.12009	184.0
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1942.24414	20.0
1971.93494	20.0
1984.10095	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009I4Q
PEPMASS=459.347654
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 24.0372; sirius atomic difference: 3C, 4H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009I4Q
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009I4Q
SCANS=2245
ADDUCT=[M+H]+
EXACTMASS=458.3403545
FORMULA=N/A
SPLASH=splash10-0a4i-0842900000-5eeee7876c9adf81b618
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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461.3302	66.0
461.37509	30.0
462.37372	57.0
463.07837	29.0
463.36127	39.0
543.30402	21.0
720.53369	24.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009I4R
PEPMASS=459.382164
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 24.0717; sirius atomic difference: 4C, 8H, -2O; buddy atomic difference: 4C, 8H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009I4R
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009I4R
SCANS=2246
ADDUCT=[M+H]+
EXACTMASS=458.37486352
FORMULA=N/A
SPLASH=splash10-00dl-0953600000-c08204581f90c491fb95
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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79.20377	20.0
80.7542	20.0
81.06896	216.0
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2000.47437	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009I4S
PEPMASS=459.382568
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 24.0721; sirius atomic difference: 4C, 8H, -2O; buddy atomic difference: 4C, 8H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009I4S
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009I4S
SCANS=2247
ADDUCT=[M+H]+
EXACTMASS=458.37526775
FORMULA=N/A
SPLASH=splash10-0597-1962600000-59f83a7766653ea0ec81
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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BEGIN IONS
TITLE=GNPS2LIB00000009I4T
PEPMASS=459.38256
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 24.0721; sirius atomic difference: 4C, 8H, -2O; buddy atomic difference: 4C, 8H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
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SUBMITUSER=N/A
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USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009I4T
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009I4U
PEPMASS=459.383005
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
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FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009I4U
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009I4U
SCANS=2249
ADDUCT=[M+H]+
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MS2_EXPLAINED_INTENSITY=N/A
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IONIZATION=ESI
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253.1954	29202.9
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273.22165	49066.8
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283.24283	52056.5
285.25772	39596.3
287.23694	29489.1
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297.25769	52202.4
309.25677	26670.9
313.25333	57964.0
315.26868	83928.5
325.28888	45889.1
327.26837	38922.8
327.30432	28867.5
329.28375	57980.6
337.28909	70815.2
341.28256	47980.4
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347.29425	31993.7
355.2973	92636.2
365.32214	46732.5
367.29721	37636.8
381.31625	36928.2
383.33032	176961.4
393.35168	47920.5
395.37119	46306.9
401.34244	36703.6
405.35141	189792.6
411.36319	236484.4
413.37784	70684.2
423.30283	34856.1
423.36218	1530588.4
429.37186	66367.5
441.37277	1026591.9
459.38284	369701.8
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009I4V
PEPMASS=459.383071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=46.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 24.0726; sirius atomic difference: 4C, 8H, -2O; buddy atomic difference: 4C, 8H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009I4V
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009I4V
SCANS=2250
ADDUCT=[M+H]+
EXACTMASS=458.37577057
FORMULA=N/A
SPLASH=splash10-006y-1952500000-70f1663201d8970bd965
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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462.38821	20.0
462.49866	32.0
463.345	35.0
464.74323	12.0
673.01837	19.0
791.48224	27.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009I4W
PEPMASS=459.383615
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 24.0731; sirius atomic difference: 4C, 8H, -2O; buddy atomic difference: 4C, 8H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009I4W
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009I4W
SCANS=2251
ADDUCT=[M+H]+
EXACTMASS=458.37631485
FORMULA=N/A
SPLASH=splash10-0006-1952700000-85ffb32ded14b3e9953b
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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1992.2843	20.0
1994.95642	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009I4X
PEPMASS=459.385925
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 24.0754; sirius atomic difference: 4C, 8H, -2O; buddy atomic difference: 4C, 8H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009I4X
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009I4X
SCANS=2252
ADDUCT=[M+H]+
EXACTMASS=458.378625292969
FORMULA=N/A
SPLASH=splash10-0a4m-0932200000-d95b3981bd049abc0b28
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=Bruker Daltonics maXis series
IONIZATION=ESI
CHROMATOGRAPHY=LC
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459.32962	130.0
459.38101	1198.0
460.30997	204.0
460.3866	440.0
461.27728	64.0
461.31607	106.0
461.36325	44.0
462.33362	82.0
468.30917	46.0
476.41522	54.0
477.31744	62.0
498.34827	64.0
704.62213	44.0
808.56757	50.0
809.83307	38.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009I4Y
PEPMASS=459.387207
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 24.0767; sirius atomic difference: 4C, 8H, -2O; buddy atomic difference: 4C, 8H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009I4Y
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009I4Y
SCANS=2253
ADDUCT=[M+H]+
EXACTMASS=458.37990703125
FORMULA=N/A
SPLASH=splash10-0a4j-1932200000-d241073c091f76d4cf4b
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=Bruker Daltonics maXis series
IONIZATION=ESI
CHROMATOGRAPHY=LC
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775.42914	42.0
808.62958	40.0
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1164.8717	44.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009I4Z
PEPMASS=460.252808
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 24.9423) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009I4Z
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009I4Z
SCANS=2254
ADDUCT=[M+H]+
EXACTMASS=459.245507617188
FORMULA=N/A
SPLASH=splash10-0udl-0013911100-28b94da1f9b2634a2d0b
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
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345.31952	328.8
346.27567	265.9
347.29825	361.6
348.21777	333.3
349.02002	175.2
350.39047	145.3
351.37061	213.2
352.34067	110.8
353.349	172.2
354.4101	104.1
355.25525	176.2
356.41312	186.3
357.22324	143.1
358.08002	218.3
359.22952	395.8
360.384	420.3
361.37582	414.1
362.35739	257.0
363.50327	176.9
364.51358	213.6
365.2847	104.2
366.48196	147.8
367.38293	375.2
368.62604	270.2
369.33115	269.8
370.4151	324.9
371.29126	264.5
372.35693	204.0
373.29068	234.7
374.49588	275.8
375.19717	198.9
376.62173	2248.3
377.47684	166.7
378.44983	233.1
379.194	326.8
380.23758	340.8
381.27734	190.0
382.35324	263.8
383.46704	301.3
384.40213	191.0
385.41428	242.8
386.35675	432.4
387.3349	535.1
388.35764	675.4
389.19925	358.8
390.26877	241.9
391.18411	132.1
392.53622	238.5
393.40607	139.8
394.29285	102.6
395.26169	321.6
396.35468	449.4
397.3399	658.9
398.3801	426.5
399.30157	361.2
400.27441	414.6
401.31607	435.1
402.24323	591.7
403.43445	435.2
404.44336	394.6
405.31473	115.7
406.53787	302.8
407.5282	275.3
408.51263	529.2
409.44763	432.5
410.31992	244.5
411.45959	433.9
412.43042	379.2
413.34909	259.5
414.38489	743.0
415.31161	900.7
416.24042	1119.2
417.23523	902.0
418.34448	637.5
419.23517	250.4
420.31671	729.4
421.41647	529.8
422.44199	401.3
423.46011	461.7
424.3222	666.5
425.31229	970.3
426.26489	2237.6
427.63248	290.1
428.41696	608.2
429.55682	673.2
430.46774	705.9
431.39996	613.9
432.38461	643.9
433.28918	470.0
434.2706	529.5
435.31091	326.0
436.31073	295.9
437.504	781.6
438.49435	1159.5
439.51602	746.8
440.41898	401.7
441.66873	436.8
442.44504	3172.8
443.37888	4432.2
444.33725	2063.3
445.4827	1396.1
446.45721	1085.9
447.48123	739.9
448.50119	690.8
449.21704	844.2
450.21661	773.0
451.56	9433.1
452.45685	9208.1
453.42038	1285.2
454.51312	781.9
455.30676	232.7
456.08328	71.1
456.94629	43.5
460.71588	117.5
461.43018	8.6
462.04367	90.7
462.76843	8.5
465.1011	4.7
466.34918	35.8
467.33499	57.5
468.47537	20.3
469.23233	63.5
470.5144	49.8
471.91129	197.6
473.28799	22.8
474.44351	60.8
475.44617	129.5
476.42297	76.4
477.37784	102.3
478.48618	157.7
479.52216	98.2
480.905	258.6
482.17474	112.1
484.18549	186.3
485.51019	145.8
486.47815	136.1
487.65549	141.0
488.65253	62.4
489.78238	223.0
491.1532	76.6
491.95413	33.3
492.82239	121.1
493.67502	12.4
494.4317	121.4
495.39691	95.0
496.35587	56.2
497.30328	154.5
498.21854	172.5
499.58609	166.4
500.41992	136.8
501.27426	352.7
502.34659	128.7
503.29047	195.1
504.25073	77.7
505.4039	169.1
506.50366	99.6
508.32599	1604.1
509.41849	487.2
510.33313	33.7
511.23108	86.6
512.39447	76.3
513.56171	70.9
514.58649	122.4
515.47437	145.8
516.36743	108.5
517.74133	64.5
518.38257	140.9
519.52216	138.1
520.46625	126.0
521.54749	87.3
522.48334	49.5
523.58557	64.3
524.4505	26.0
525.42523	185.7
526.51239	92.4
527.36707	64.9
528.10034	96.0
529.30945	136.4
530.35529	101.0
531.36469	65.3
532.40558	74.1
533.38885	413.2
534.46716	176.7
535.52301	107.8
536.40186	157.2
537.28558	81.2
538.13812	109.0
539.33954	145.4
540.45892	67.9
541.45422	88.1
542.60388	107.3
543.35785	19.3
544.4967	180.2
545.6347	78.8
546.63843	118.8
547.56012	117.1
548.46399	116.8
549.25873	71.7
550.2771	112.6
551.33649	136.5
552.33594	251.6
553.5423	101.4
554.2702	160.3
555.42316	126.2
556.65253	200.7
557.53485	159.6
558.53033	168.2
559.59955	125.2
560.64624	165.4
561.61261	128.4
562.5918	154.4
563.38123	101.9
564.40393	120.9
565.4931	134.1
566.40405	151.9
567.43781	156.6
568.41949	202.6
569.64514	138.9
570.37262	43.9
571.47021	85.6
572.53308	83.4
573.50818	176.4
574.49304	137.5
575.30231	146.3
576.2627	106.7
577.19531	196.7
578.41986	62.9
579.36279	78.5
580.65222	36.3
581.42596	62.0
582.30255	58.1
583.23737	56.2
584.2915	148.0
585.23798	138.4
586.12323	50.7
586.76093	21.0
587.71136	58.6
588.52197	105.5
589.66998	202.1
590.36646	146.8
591.50647	207.8
592.41595	45.6
593.40863	94.1
594.54901	100.4
595.37231	87.5
596.54767	117.0
597.40143	102.0
598.64087	205.9
599.62317	186.6
600.4765	117.2
601.52307	96.3
602.50098	171.5
603.66016	226.4
604.88654	146.1
605.68274	155.6
606.54462	138.9
607.46887	116.6
608.43262	305.4
609.39429	2677.6
610.46063	935.9
611.45532	61.7
612.54181	64.4
613.54492	63.9
614.40466	153.8
615.53802	153.8
616.36908	120.8
617.7016	102.4
618.60962	136.2
619.47363	136.6
620.44678	203.8
621.39099	76.2
622.25317	30.6
623.66553	71.9
624.47339	69.2
625.70972	159.4
626.75928	68.8
627.47748	45.3
628.60364	71.0
629.5658	17.1
630.42273	56.4
631.52875	136.2
632.44147	209.8
633.50891	116.6
634.54718	148.9
635.51233	86.0
636.4848	82.2
637.42157	54.8
638.51666	79.7
639.47528	67.0
640.40186	84.8
641.52075	224.0
642.48901	80.5
643.4303	112.9
644.51215	49.6
645.30109	32.3
646.48853	754.9
647.37958	354.6
648.28809	140.8
649.54993	104.6
650.47125	102.5
651.49847	61.9
652.53516	113.2
653.57111	127.9
654.58038	44.7
655.51324	55.9
656.58087	30.9
657.60974	20.7
658.44855	70.7
659.44983	43.0
660.3476	29.5
661.35547	41.2
662.49109	58.7
663.45813	79.0
664.5163	45.8
665.52148	42.3
666.53271	20.1
667.34875	48.4
668.4881	19.0
669.69843	22.5
670.52374	36.9
671.33252	57.6
672.43115	48.5
673.81604	21.8
675.21722	113.4
676.42041	210.9
677.36963	119.0
678.41437	167.2
679.47113	289.9
680.46722	103.4
681.45099	64.2
682.47168	88.1
683.60864	66.2
684.55286	42.3
685.42755	28.8
686.43256	18.4
687.55908	99.7
688.42889	57.7
689.45154	75.0
690.46057	83.5
691.50031	63.0
692.50861	33.6
693.47119	29.8
694.5152	58.8
695.37915	194.5
696.4198	101.3
697.31421	36.8
698.28729	17.8
699.73224	27.0
700.49194	20.3
701.54578	32.2
702.54602	73.0
703.50159	34.3
704.57892	58.6
705.51178	46.4
706.61566	54.1
707.50183	131.8
708.48779	1884.6
709.44666	746.1
710.34167	62.8
711.52588	67.3
712.43146	28.2
713.50842	18.2
714.61145	31.3
715.47729	32.4
716.64447	48.4
717.40955	67.8
718.54315	52.5
719.43768	89.9
720.44128	112.9
721.54834	532.1
722.53064	172.7
723.59485	94.7
724.51239	72.0
725.51886	21.3
726.46698	21.2
727.51587	20.3
728.77423	11.2
729.50696	18.5
730.39996	74.2
731.44305	71.8
732.57874	59.8
733.81616	47.5
734.96155	52.1
735.69086	3.1
736.55878	55.8
737.46393	57.6
738.45721	18.4
739.52734	17.8
740.6507	49.7
741.41998	39.6
742.46777	9.9
743.58771	35.7
744.59528	51.1
745.51324	198.7
746.44171	41.4
747.40778	140.8
748.5553	104.0
749.48749	71.3
750.69269	76.1
751.70355	46.0
752.45996	192.7
753.90033	25.0
754.6272	114.8
755.53314	33.3
756.52771	40.7
757.53369	119.9
758.53979	23.9
759.547	29.5
760.51508	51.8
761.70612	39.8
762.40472	53.9
763.59082	54.0
765.62067	53.9
766.42841	25.3
767.5777	44.3
768.46527	63.9
769.6712	6.4
770.5423	49.4
771.54968	34.0
772.52283	23.9
773.43353	43.4
774.60382	129.9
775.47949	92.4
776.38318	44.3
777.59595	12.3
778.66095	3.6
780.41412	27.7
781.53156	18.1
782.15125	5.5
783.71832	24.9
784.48383	11.3
785.63153	8.4
786.47803	5.4
787.66034	7.1
788.51056	16.4
789.70679	27.3
790.66486	5.9
791.57495	42.1
792.39722	41.5
793.57788	66.0
794.52368	6.9
795.66833	6.5
796.4566	37.2
797.4256	45.2
800.89124	19.3
801.66284	9.4
802.4649	18.7
803.38135	56.2
804.55389	29.4
805.59784	66.2
806.53729	50.6
807.59052	38.6
808.61639	34.3
809.55011	39.9
810.62366	6.1
812.57947	10.8
815.85529	36.4
816.56665	13.2
817.46564	41.4
818.55298	9.1
819.5434	5.3
820.54053	30.1
821.5484	41.5
822.52716	244.0
823.51581	37.7
824.65161	30.9
825.61377	7.1
828.62958	19.2
830.54968	25.0
831.4458	14.3
833.63129	34.3
836.51428	10.0
837.51086	37.4
838.74982	31.6
839.48407	6.7
840.61847	6.5
841.69165	23.9
842.64673	2.8
844.59216	20.9
846.47113	16.3
847.599	17.7
848.57062	20.8
849.47144	63.6
850.57666	46.3
851.65723	22.3
852.55194	27.1
854.13281	3.4
856.45868	8.0
858.68671	12.1
861.72345	18.8
863.63922	16.9
865.63312	7.5
868.58636	12.5
869.27393	15.2
874.68976	24.5
875.70959	3.8
880.30042	17.1
881.72241	9.2
883.67462	20.8
890.39825	3.8
897.89319	33.0
898.61646	24.9
899.70117	30.6
900.62494	22.1
901.69391	33.9
906.41675	4.7
907.67914	7.9
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009I50
PEPMASS=460.268402
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 24.9579; sirius atomic difference: -5C, -9H, 1B, 6N) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009I50
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009I50
SCANS=2255
ADDUCT=[M+H]+
EXACTMASS=459.261102099609
FORMULA=N/A
SPLASH=splash10-0zfr-0033925200-115df3711a049070062e
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
129.99866	20.2
132.07808	19.2
133.04608	38.2
136.10367	52.5
137.05319	13.6
138.08614	8.4
140.01332	24.0
141.08696	4.9
142.18282	6.0
143.11899	188.1
144.19514	3.9
145.09225	20.1
146.06978	14.2
147.05243	201.0
148.11269	19.2
149.1279	25.8
150.00719	5.1
152.13681	34.4
153.06581	12.0
154.17435	14.2
155.10988	15.8
156.06627	19.7
157.0831	51.2
158.08179	88.6
159.11696	47.4
160.20181	14.4
161.16975	17.1
163.16405	23.1
164.12144	28.4
165.06375	11.6
166.12109	16.8
167.19385	17.8
168.07518	17.1
169.25656	25.8
170.04311	28.0
171.07826	697.9
172.09189	47.5
173.10802	110.0
174.06227	61.1
175.07362	432.3
176.1375	73.3
177.17767	41.4
178.11102	47.6
179.10617	17.9
180.16313	14.5
181.16013	70.5
182.28711	8.4
183.17517	39.3
184.11613	76.0
185.09518	85.3
186.0517	73.4
187.14848	83.7
188.2189	36.6
189.12885	20.5
190.16245	62.5
191.01678	18.5
192.1218	14.8
193.00754	6.6
194.05881	44.2
195.21951	14.2
196.08546	53.9
197.09628	63.1
198.26984	43.1
199.14746	173.3
200.25272	98.7
201.133	255.0
202.14137	50.2
203.1369	58.3
204.16806	91.6
205.08759	30.2
206.15906	21.5
207.17178	49.1
208.1351	67.5
209.04695	79.0
210.31662	44.7
211.21176	48.7
212.16714	26.0
213.1916	131.9
214.19705	40.3
215.10999	99.8
216.08878	188.9
217.25058	147.8
218.15237	41.1
219.1134	53.9
220.21631	9.6
221.16148	113.6
222.30341	47.4
223.16934	41.4
224.17641	69.2
225.21394	61.3
226.1627	88.1
227.2437	344.9
228.33188	118.6
229.12027	254.7
230.18971	105.0
231.16745	108.5
232.26534	134.8
233.15408	3176.7
234.19482	343.2
235.07452	96.7
236.16916	74.6
236.97986	29.2
238.19235	30.5
239.32202	93.6
240.20612	11.2
241.18311	103.4
242.17239	105.0
243.18561	123.6
244.18735	68.0
245.11554	119.0
246.1557	313.1
247.17188	78.4
248.1449	213.4
249.2067	539.1
250.19278	128.7
251.39941	57.0
252.21085	46.3
253.05554	47.1
253.94995	89.7
255.49463	35.8
256.23016	114.1
257.24667	49.1
258.22015	82.2
259.19171	51.7
260.07364	113.6
261.14313	2145.5
262.22562	480.4
263.08212	166.3
264.15576	95.5
265.25494	78.0
266.04361	44.2
267.16141	37.2
268.13144	44.5
269.26917	58.9
270.25748	64.6
271.15329	125.3
272.12943	154.4
273.18201	375.0
274.1568	181.2
275.147	58.2
276.19943	196.6
277.16992	333.7
278.17822	197.6
279.10608	14.0
280.1127	27.9
281.09399	28.9
282.14008	23.8
283.05444	25.0
284.1442	117.5
285.18137	244.0
286.233	129.1
287.41534	135.3
288.17828	431.9
289.18417	154.4
290.52545	48.6
291.1842	71.8
292.09671	126.3
293.1575	47.6
294.21362	122.6
295.20651	53.9
296.25037	59.4
297.13287	75.7
298.09872	53.3
299.23932	148.6
300.16473	109.1
301.14499	81.3
302.32272	115.2
303.27945	104.2
304.24405	78.0
305.63397	59.4
306.24957	36.9
307.11279	36.8
308.28793	36.7
309.15674	55.2
310.18338	40.7
311.2988	79.5
312.21033	261.6
313.23123	163.0
314.31561	134.9
315.23004	87.0
316.12924	66.6
317.25558	110.1
318.26324	372.7
319.2439	129.8
320.33157	141.7
321.28897	82.5
322.28934	122.8
323.36819	68.0
324.27344	21.8
325.39993	94.8
326.1904	78.5
327.2468	82.1
328.18231	221.9
329.28293	238.5
330.21588	173.6
331.34702	166.5
332.1449	124.1
333.20981	134.0
334.1355	147.2
334.97134	38.3
336.46884	133.0
337.22003	63.9
338.56985	51.9
339.35074	111.7
340.28674	200.1
341.21933	207.3
342.31409	250.6
343.35388	166.1
344.29547	60.4
345.37207	499.5
346.23633	284.4
347.29953	194.0
348.276	80.5
349.43588	160.8
350.23843	168.2
351.38922	88.7
352.35236	35.7
353.36685	92.8
354.202	66.9
355.29028	48.0
356.19638	144.2
357.27982	155.9
358.40344	284.8
359.19235	641.9
360.25073	310.7
361.25668	557.7
362.23615	197.1
363.2518	186.8
364.24887	141.9
365.04269	96.0
365.9144	101.4
366.72723	63.9
367.9263	131.0
369.23434	116.9
370.34396	166.6
371.3414	425.2
372.29156	137.3
373.2182	91.2
374.1358	129.4
375.43445	1120.2
376.33041	392.6
377.27438	163.1
378.27383	277.3
379.04684	149.3
380.08884	223.6
381.12988	235.2
382.22214	172.5
383.0636	181.6
384.23151	170.6
385.32645	332.9
386.32001	393.4
387.45395	207.9
388.20764	243.6
389.2764	354.7
390.29926	124.8
391.26566	166.1
392.35223	56.8
393.22958	138.0
394.39603	226.0
395.18796	144.5
396.43307	575.3
397.30411	147.8
398.34918	135.0
399.34106	388.7
400.56387	321.5
401.37247	353.5
402.28101	171.8
403.4613	655.7
404.20776	319.0
405.27765	60.8
406.32727	114.9
407.28598	542.6
408.49191	366.8
409.4761	325.3
410.16528	137.7
410.96204	155.5
412.21912	438.8
413.13141	121.7
414.09399	460.4
415.0235	556.1
416.15823	487.0
417.32407	506.5
418.21765	262.5
419.29324	294.6
420.39984	219.4
421.25409	358.2
422.35739	342.2
423.38492	438.6
424.3837	587.6
425.42062	761.2
426.39273	465.5
427.25906	203.6
428.43512	416.0
429.47412	681.1
430.39551	371.0
431.24149	774.2
432.23611	690.7
433.25729	458.9
434.29242	74.5
435.21222	163.4
436.44965	649.1
437.49686	867.2
438.17459	515.5
438.86575	756.7
439.81009	219.8
441.11514	1362.0
442.14499	2872.2
443.07169	1777.8
444.05194	612.1
445.04803	856.0
445.98517	727.6
447.19485	726.3
447.91183	134.8
448.78912	978.7
450.46945	4348.3
451.42438	5585.3
452.33911	1005.8
453.30765	801.9
454.25818	132.2
455.23788	13.2
456.45847	11.7
458.11047	60.7
459.04959	106.5
459.82449	166.1
460.89276	214.9
462.00305	15.6
464.25217	8.5
465.35373	5.6
466.13837	39.1
467.17249	54.9
468.08676	14.5
469.55304	79.7
470.45016	36.9
471.98834	310.9
473.23148	178.9
474.40121	158.3
475.42966	136.8
476.17456	80.5
477.00928	37.0
477.79758	78.4
479.22443	74.2
480.104	90.4
480.79471	67.6
481.45285	99.9
482.11499	43.5
482.72592	54.9
483.37204	144.0
484.4404	75.9
485.3302	29.4
486.24673	211.4
487.30786	161.5
488.30017	228.2
489.30219	265.3
490.24942	168.0
491.03778	26.6
492.41589	71.9
493.45572	22.1
494.39648	156.7
495.96213	117.6
496.93744	180.1
497.70502	13.0
498.40546	87.9
499.31467	50.8
500.32886	73.6
501.14563	33.7
502.38065	320.2
503.41516	135.4
504.35211	156.1
505.16086	47.3
506.16272	180.0
507.04083	104.0
507.77606	24.0
508.41452	334.6
509.28442	156.7
510.39322	87.0
511.27261	58.5
512.23364	281.6
513.38013	146.8
514.46136	140.5
515.41882	101.3
516.27252	89.6
517.21924	89.7
518.31726	115.2
519.66467	104.1
520.4007	243.9
521.28009	60.4
522.57544	135.5
523.67957	107.1
524.33014	63.4
525.31891	109.1
526.15729	111.8
527.31134	87.9
528.36017	197.0
529.67688	142.5
530.35638	62.4
531.25195	21.9
532.47046	368.8
533.23499	119.1
534.12531	82.4
535.39465	124.8
536.4574	133.1
537.24176	46.5
538.02216	27.9
539.70306	103.0
541.18469	220.3
541.95807	86.9
543.22272	372.6
544.40387	196.0
545.41901	119.2
546.52112	155.1
547.4054	47.5
548.41992	143.4
549.66595	428.4
550.46051	1460.7
551.40625	354.5
552.58374	126.5
553.54321	97.5
554.38855	91.7
555.52277	77.1
556.46832	127.8
557.61212	64.1
558.34888	10.6
559.39307	138.1
560.17908	208.9
561.45685	190.1
562.4942	131.1
563.34308	150.1
564.37115	107.3
565.58417	110.6
566.61035	89.8
567.6723	34.3
568.66821	69.8
569.38831	78.1
570.33502	27.1
571.52124	24.9
572.41272	99.3
573.42188	128.4
574.37115	88.3
575.5683	100.2
576.58997	178.6
577.43646	324.4
578.41382	309.1
579.37097	144.6
580.54681	168.3
581.56738	71.0
582.23767	6.7
582.90674	194.0
584.2561	42.4
585.3407	33.3
586.39374	89.4
587.57019	127.0
588.39569	93.2
589.4259	60.9
590.27612	27.4
591.34552	328.4
592.50055	206.7
593.40436	72.8
594.41528	59.0
595.65845	76.8
596.54596	86.3
597.38867	126.6
598.43073	105.8
599.74225	75.5
600.45355	129.5
602.36102	701.2
603.3877	969.2
604.44147	40.9
605.51068	327.9
606.50885	62.8
607.39636	103.4
608.37866	45.9
609.27588	108.6
610.39404	55.3
611.63971	116.2
612.48309	113.5
613.37128	199.7
614.8551	110.8
615.88867	82.4
617.28558	102.5
618.11188	41.8
619.40094	201.5
620.2265	14.9
621.4801	98.0
622.60236	64.7
623.53406	102.6
624.49371	236.1
625.42548	166.4
626.43713	134.1
627.43134	95.0
628.34656	85.5
629.35876	17.9
630.35223	153.8
631.24841	134.7
632.06561	342.4
633.28082	505.1
634.39783	415.1
635.3653	91.8
636.55298	186.2
637.59528	87.6
638.66589	51.4
639.32574	42.2
640.49609	146.5
641.41486	316.9
642.39062	231.0
643.41437	163.5
644.36481	210.9
645.4151	152.7
646.57251	27.4
647.52826	109.0
648.49927	138.5
649.41931	95.1
650.32422	44.5
651.44629	28.8
652.16205	7.6
653.41571	70.6
654.67377	36.2
655.30713	59.7
657.21954	159.4
658.57355	416.3
659.38794	9171.9
660.37292	2922.2
661.37714	104.3
662.29523	46.7
663.43805	65.2
664.40979	70.7
665.3407	22.1
666.37927	29.9
667.41174	62.1
668.60614	12.6
669.34473	14.2
670.41901	62.4
671.33948	56.9
672.3988	104.0
673.34406	134.4
674.36334	67.5
675.53375	58.8
676.39996	109.1
677.4469	67.6
678.44818	22.5
679.42938	194.2
680.29791	11.9
681.30988	3.9
682.37402	13.5
683.31213	17.4
684.63263	30.4
685.34381	25.2
686.48346	73.0
687.46552	35.3
688.3996	92.5
689.40186	105.0
690.4245	583.2
691.39478	588.6
692.41602	194.8
693.50336	80.6
694.36859	192.8
695.39099	17.8
696.42834	16.5
697.41711	9.9
698.46918	40.3
699.28314	3.9
700.51172	29.0
701.70691	27.1
702.42999	11.7
703.4906	15.3
704.53607	348.0
705.45941	152.3
706.27435	27.1
707.45416	57.5
708.44312	50.1
709.50903	8.1
710.47302	53.6
711.35516	22.3
712.46588	18.5
713.52069	34.6
714.58746	29.8
715.49365	101.2
716.51611	44.3
717.45441	63.2
718.46844	74.8
719.48602	29.1
720.47388	104.9
721.08655	7.0
722.42322	81.4
723.38965	25.4
724.61334	30.9
725.52887	16.2
726.46552	17.5
727.44067	30.4
728.44446	6.1
730.56769	7.9
731.49341	16.3
732.565	161.0
734.37268	204.9
735.49164	22.9
736.36407	28.3
737.4184	19.8
738.4483	67.8
739.25055	17.2
740.46246	3.3
741.28778	24.0
743.14069	76.4
744.35675	302.6
745.43536	157.1
746.42639	74.2
747.42291	294.9
748.43219	105.0
749.45343	280.9
750.4433	4846.8
751.63782	40.8
752.56665	46.5
753.63666	19.9
754.55194	51.5
755.48016	54.8
756.39124	113.5
757.46838	17.2
759.125	30.8
760.42645	6.2
761.46722	50.4
762.65265	35.9
763.40668	38.0
764.4303	10.1
765.36609	67.2
767.23419	11.5
767.97198	11.7
768.58496	23.6
769.56812	38.6
770.466	34.8
771.51025	79.5
772.6441	38.8
773.53729	314.4
774.40778	212.8
775.46826	44.3
776.44427	49.7
778.47968	10.2
779.4234	8.1
780.58997	23.3
781.75439	10.9
783.57782	19.3
784.43243	35.0
785.64191	64.5
786.47284	100.1
787.47705	102.8
788.45081	68.5
789.5058	89.0
790.43359	43.5
791.54846	54.1
792.29596	16.7
793.39917	66.6
796.50482	6.6
797.71661	15.8
799.50055	38.0
800.5462	10.7
801.401	27.3
803.63251	49.6
804.39899	67.7
805.43695	62.7
806.4491	1164.2
807.44128	476.6
808.38049	27.0
809.40271	41.1
816.42267	60.1
817.42596	42.1
818.7948	8.6
819.46313	22.2
820.53284	48.6
821.48328	554.7
822.78845	36.7
825.28766	9.6
826.73523	21.4
827.45483	6.5
828.64746	51.0
829.53009	9.4
832.16473	6.3
835.39789	41.9
836.23083	19.1
837.57086	38.2
842.35614	6.2
843.47937	7.8
844.17773	9.3
845.65704	12.4
848.26056	19.4
849.5105	10.3
850.54156	5.5
851.45758	17.4
858.61456	9.6
861.43536	8.4
868.59247	18.4
872.45844	5.1
875.3692	2.9
881.50281	9.5
882.48718	26.0
885.41211	7.8
895.42181	10.1
896.67511	6.7
897.4718	56.8
898.56311	117.5
899.54065	2.2
902.64008	12.1
905.30414	4.5
921.67352	15.2
927.47198	9.7
930.83929	12.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009I51
PEPMASS=460.275055
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 24.9646; sirius atomic difference: -6C, -5H, 5N, 2O; buddy atomic difference: -6C, -5H, 5N, 2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009I51
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009I51
SCANS=2256
ADDUCT=[M+H]+
EXACTMASS=459.267754931641
FORMULA=N/A
SPLASH=splash10-0zfu-0126922200-33201a32fea2097f587c
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
129.21056	77.1
130.17754	124.1
131.06079	51.9
132.1086	19.2
133.16025	30.4
133.89291	7.1
136.14929	80.8
137.20299	13.7
139.16492	28.9
140.25037	122.8
141.1523	86.2
142.33212	29.1
143.21909	108.7
144.15726	74.6
145.16618	132.8
146.10938	428.9
147.19954	473.6
148.155	25.9
150.18689	18.9
151.34123	7.6
152.46585	49.1
153.24254	8.6
154.16505	24.5
155.33366	63.7
156.16425	102.0
157.18904	782.8
158.11499	809.3
159.08101	242.3
160.19502	44.5
161.09639	2.5
162.26089	24.3
164.24866	6.5
165.18506	102.3
166.13998	100.3
167.08783	61.9
168.11615	23.8
169.20435	129.3
170.2014	77.0
171.2607	246.6
172.17215	93.4
173.22078	575.5
174.11401	88.7
175.15582	3198.8
176.11348	252.9
177.25854	43.4
178.20178	40.6
179.23538	22.2
180.1391	54.7
181.16328	108.8
182.19637	109.4
183.27213	134.0
184.36642	123.3
185.17538	4282.1
186.19614	572.5
187.20483	223.2
188.2352	140.6
189.2382	28.2
190.28915	105.4
191.22723	32.9
192.17072	34.2
193.31223	75.2
194.22769	74.9
195.22714	89.1
196.25253	149.9
197.27231	168.4
198.18134	100.7
199.2347	370.7
200.16132	299.8
201.16194	875.1
202.23801	141.7
203.24747	89.5
204.22511	89.7
205.14877	37.3
206.20703	53.7
207.25954	22.8
208.26407	63.9
209.17628	89.8
210.27182	58.0
211.1347	153.5
212.28268	216.6
213.20947	3238.1
214.18573	569.9
215.233	393.8
216.25113	321.1
217.26205	123.2
218.36371	100.7
219.20554	356.2
220.30215	68.9
221.15613	126.0
222.07535	39.2
223.23471	59.5
224.20245	83.0
225.26413	267.5
226.18124	282.8
227.19275	282.7
228.18805	244.8
229.27667	535.7
230.23947	1000.7
231.19473	245.3
232.14795	190.6
233.2923	232.0
234.30472	200.3
235.18185	197.7
236.23471	77.7
237.15494	810.4
238.27133	181.0
239.20107	133.9
240.16519	174.8
241.2178	269.7
242.24951	533.7
243.27844	207.5
244.20016	488.8
245.19778	349.9
246.16428	319.7
247.28857	173.0
248.22159	275.0
249.21429	403.2
250.29807	355.2
251.31601	127.9
252.21487	86.2
253.20642	69.4
254.28751	126.7
255.22818	432.2
256.28198	331.9
257.24225	512.0
258.25793	320.6
259.23611	633.0
260.27518	1646.6
261.26978	521.6
262.18481	238.4
263.18225	60.0
264.31976	61.9
265.48245	69.2
266.33902	99.6
267.26202	176.7
268.24817	316.5
269.29245	429.0
270.29642	329.1
271.25626	641.5
272.30212	979.7
273.28397	321.6
274.23846	455.7
275.2247	488.6
276.2684	507.1
277.24066	448.1
278.21054	755.2
279.2561	170.9
280.3374	89.3
281.34225	99.5
282.40134	83.6
283.29092	180.2
284.20923	1134.5
285.2182	958.0
286.23584	475.4
287.26709	187.6
288.2706	378.4
289.23831	1848.7
290.23831	327.6
291.28033	128.6
292.29657	167.7
293.28314	43.9
294.26065	117.2
295.23074	278.3
296.1882	410.5
297.36646	162.4
298.40475	173.6
299.32068	197.3
300.25818	244.2
301.37662	288.5
302.4375	169.6
303.32727	539.5
304.28577	161.5
305.25851	102.4
306.36566	93.7
307.54349	98.6
308.36429	116.7
309.33063	45.2
310.30106	181.1
311.25229	435.4
312.22345	442.2
313.26047	3327.5
314.24902	881.7
315.3446	539.0
316.29526	183.9
317.30713	251.8
318.3905	249.9
319.40097	123.3
320.19608	89.0
321.34213	95.2
322.27151	124.1
323.28342	241.3
324.37805	79.6
325.24887	126.1
326.20126	308.0
327.34958	262.6
328.27881	384.1
329.28073	886.1
330.29147	396.7
331.35648	582.0
332.30908	509.2
333.31433	195.6
334.44528	132.4
335.29181	204.3
336.36273	202.4
337.27802	136.5
338.25259	224.7
339.26996	173.9
340.41452	380.4
341.30139	1248.0
342.27615	429.7
343.35834	999.6
344.36484	470.4
345.29898	906.3
346.26929	8878.1
347.29703	1992.4
348.27762	189.7
349.46906	111.9
350.53098	539.6
351.25214	415.6
352.45673	227.2
353.39935	302.5
354.33746	1359.9
355.4538	260.6
356.38937	289.1
357.25839	4155.9
358.63922	4887.8
359.33847	3236.8
360.36124	482.4
361.31665	389.8
362.36023	185.6
363.49765	266.0
364.43909	314.0
365.26144	174.9
366.48761	202.0
367.87308	9294.0
369.04736	777.6
370.14117	350.6
371.27713	489.6
372.26892	869.1
373.30173	859.3
374.33139	704.6
375.33664	917.1
376.31424	331.5
377.47891	402.5
378.84857	724.9
380.34604	348.7
381.39203	618.6
382.34698	390.0
383.32571	301.0
384.37704	411.7
385.27536	1339.2
386.41611	1196.2
387.39355	549.7
388.35205	366.8
389.13748	1349.0
389.94049	562.5
391.03799	279.9
392.31003	511.4
393.45819	135.5
394.42929	322.5
395.44165	635.5
396.37479	647.2
397.3476	663.4
398.3757	666.1
399.33319	455.5
400.33008	325.3
401.20267	537.1
402.05582	368.5
403.3576	1963.4
404.47833	312.3
405.38318	387.6
406.48077	205.3
407.44144	689.2
408.46277	682.7
409.42786	457.8
410.56833	794.0
411.49945	528.3
412.32138	551.1
413.45593	699.5
414.36212	2201.9
415.32922	2288.9
416.41623	1531.7
417.41193	624.3
418.38031	244.0
419.51657	577.6
420.43375	180.4
421.19812	267.0
422.1105	412.4
423.05457	520.1
424.1778	2538.1
425.24667	1730.7
426.38559	1525.1
427.79572	1271.6
428.98734	2715.7
430.04666	1298.2
431.28415	1613.8
432.37308	2561.8
433.45053	706.4
434.62823	328.4
435.66885	243.2
436.58978	925.7
437.50095	2144.9
438.45291	1105.7
439.55197	542.6
441.3942	6481.9
442.35773	12155.9
443.32196	4078.8
444.37793	1023.4
445.3779	1634.8
446.46252	756.4
447.65176	1289.6
448.47543	1065.1
449.33658	778.0
450.63	17086.9
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502.47418	176.4
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665.46753	37.7
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680.5647	70.1
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818.57538	24.1
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830.97595	11.2
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847.39569	31.7
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851.29865	6.5
853.50128	9.9
854.46405	37.4
857.44452	58.1
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861.58801	33.7
864.59991	9.2
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873.72693	10.0
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880.51941	13.6
882.01031	6.9
886.4906	6.6
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894.40851	12.6
896.08191	4.6
897.62	100.1
898.60577	116.7
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903.43005	5.5
908.56451	33.2
911.34668	12.2
928.58228	9.9
933.59613	20.4
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009I52
PEPMASS=460.279612
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=33.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 24.9691; buddy atomic difference: -1C, -5H, 3N) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009I52
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009I52
SCANS=2257
ADDUCT=[M+H]+
EXACTMASS=459.27231182
FORMULA=N/A
SPLASH=splash10-03xr-0211900000-1ebba48c5a5958493a20
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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453.21872	23.0
457.27835	26.0
457.50241	25.0
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458.19446	16.0
458.26285	29.0
458.30096	38.0
458.80286	28.0
459.25507	49.0
459.3071	23.0
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460.27911	1019.0
460.379	59.0
461.28372	146.0
461.49103	31.0
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462.30054	79.0
463.2728	24.0
463.34119	17.0
464.24738	26.0
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471.23776	14.0
475.22879	19.0
493.20193	17.0
513.15216	29.0
551.28406	20.0
553.77985	23.0
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610.23096	22.0
630.24884	16.0
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801.45966	27.0
813.51477	17.0
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852.48938	20.0
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871.4906	34.0
871.95081	13.0
874.50244	15.0
1484.92188	24.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009I53
PEPMASS=460.414062
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 25.1036; buddy atomic difference: 4C, 11H, 1N, -3O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009I53
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009I53
SCANS=2258
ADDUCT=[M+H]+
EXACTMASS=459.4067625
FORMULA=N/A
SPLASH=splash10-052f-1792700000-c6db9f98bd6887097187
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009I54
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009I54
SCANS=2259
ADDUCT=[M+H]+
EXACTMASS=459.41097393
FORMULA=N/A
SPLASH=splash10-0571-1952300000-0ca3e63343978298649c
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=impact
IONIZATION=ESI
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009I55
PEPMASS=461.287109
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 25.9766) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009I55
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009I55
SCANS=2260
ADDUCT=[M+H]+
EXACTMASS=460.279809375
FORMULA=N/A
SPLASH=splash10-0006-0234900000-23f97a6bfc7d99373908
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap Velos
IONIZATION=ESI
CHROMATOGRAPHY=LC
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181.1579	30.5
182.13312	17.3
183.11189	31.9
184.14987	11.7
185.29977	7.4
186.24387	7.9
187.12073	12.5
189.22545	18.6
191.10394	70.5
192.10191	4.7
193.24358	14.7
194.19659	6.8
195.15964	151.1
197.11349	39.4
198.49561	5.2
199.39987	8.0
200.16943	10.4
201.24953	16.7
203.31189	8.7
204.2388	5.4
205.13441	7.4
206.27078	6.9
207.2728	40.2
208.2912	3.4
209.20685	20.4
211.13428	74.9
212.18475	43.7
213.1684	14.6
214.16916	9.6
215.11728	27.3
216.34012	9.2
217.12589	13.8
219.19476	16.8
221.22266	32.2
222.28256	11.7
223.40579	31.3
224.23788	12.7
225.11401	30.6
227.27481	12.5
228.45551	7.0
229.17572	17.8
230.0715	6.3
231.00003	39.2
232.03253	14.8
233.12259	17.6
235.22568	55.2
236.18079	16.0
237.09152	60.7
239.08615	14.3
240.41324	21.1
241.12106	8.3
243.88031	9.7
245.18576	28.9
247.28085	21.3
248.03625	10.7
249.16183	56.3
250.29935	12.2
251.1705	27.9
253.23859	20.1
254.1048	16.3
255.17825	92.8
255.81717	4.4
257.27972	13.5
258.15939	5.5
259.2597	21.5
260.96954	109.5
262.2446	23.9
263.1922	45.0
263.98282	9.7
265.27933	14.3
267.22141	13.4
269.28345	54.9
270.22177	15.1
271.17157	70.8
272.13943	3.6
273.28354	22.4
274.26093	26.8
275.23428	16.7
276.06989	7.0
277.34024	39.4
278.07593	10.6
279.22964	61.0
280.12866	6.2
281.30042	15.7
283.23853	33.0
284.00543	13.5
285.22745	21.6
286.4462	16.6
287.39584	17.0
288.30496	33.5
289.19315	77.7
291.21802	29.6
293.4238	60.6
297.24597	45.8
298.314	15.6
299.38724	22.4
300.27594	14.2
301.30261	7.6
303.25464	54.1
304.24786	2.1
305.16461	37.9
306.09314	2.3
307.26215	62.6
308.32892	27.8
309.35938	15.6
309.99277	2.9
311.159	5.8
312.17154	5.2
313.52521	4.6
315.22525	49.1
317.13831	36.5
318.07425	16.8
319.3118	52.0
320.30371	28.4
321.2576	85.4
323.35947	4.7
325.2579	42.6
326.24136	15.2
327.19946	30.2
328.50089	3.4
329.28427	59.3
330.2272	39.9
331.20853	91.5
333.04309	29.2
334.1611	3.7
335.06113	27.8
335.7652	5.8
337.22742	18.6
338.05127	15.4
339.1694	10.5
340.08572	11.4
341.16653	80.5
342.42267	59.5
343.36127	30.5
345.30951	56.5
346.28952	22.1
347.30063	44.9
347.98401	3.8
349.21902	40.9
350.24884	7.7
353.66019	3.2
354.42776	14.0
355.40408	36.7
356.20792	24.2
357.15219	31.9
358.49484	17.8
359.13736	19.0
360.07587	15.0
361.15509	55.0
362.3374	12.2
363.18839	41.6
364.09763	19.5
365.08191	8.0
366.2052	15.6
367.30887	24.9
368.49512	6.8
369.23868	32.0
370.26416	12.3
371.50906	38.1
372.40427	59.3
373.36966	149.8
374.25922	12.8
375.20386	32.8
377.26303	11.9
379.22272	30.3
380.16779	5.4
383.19705	47.3
384.38593	17.3
385.49237	15.4
386.14682	21.3
387.25583	68.6
389.17551	41.6
390.98615	41.7
392.10129	18.9
393.36307	14.5
397.50256	23.1
398.7222	61.1
399.40869	78.8
400.28653	53.0
401.25342	449.1
402.17218	11.9
403.18692	241.6
404.04187	34.5
405.19235	124.1
406.78961	14.6
407.49173	52.2
408.33197	63.4
409.25604	15.0
410.2955	39.8
411.01132	8.8
413.27124	10.7
414.32187	15.1
415.42627	158.7
416.72095	89.5
417.4086	128.2
418.30154	17.3
419.32794	80.8
420.12976	7.7
425.37082	209.3
426.31232	189.5
427.07327	18.3
429.43781	13.7
431.23935	39.4
432.21088	38.9
433.32346	37.4
434.53265	38.9
440.67932	3.1
443.21088	1955.2
444.28259	767.2
444.9758	14.3
446.50354	14.4
449.04626	8.0
452.79645	148.4
453.93982	8.6
460.43698	148.2
461.30798	191.0
462.42844	30.3
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009I56
PEPMASS=461.326998
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 26.0165; sirius atomic difference: -1H, 1F, 4N, -3O); potential ISF/adduct/isotope [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009I56
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009I56
SCANS=2261
ADDUCT=[M+H]+
EXACTMASS=460.319697768897
FORMULA=N/A
SPLASH=splash10-02u3-4931200000-c9f951368cb9e7f9ee47
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive Plus
IONIZATION=ESI
CHROMATOGRAPHY=LC
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51.25856	1052.1
55.0186	7241.7
55.05503	9493.4
56.70026	685.9
57.03442	1138.7
57.07076	4645.2
62.50716	606.7
67.05491	13880.0
69.03408	1195.4
69.07053	26231.8
69.65309	6680.8
70.06591	1253.1
70.074	1134.3
71.04984	5345.1
71.08628	5894.0
79.0548	9587.2
80.05849	642.8
81.07043	31771.1
82.07378	1603.4
83.04975	4760.7
83.08611	8077.3
84.08154	710.5
85.02895	1032.5
85.06532	7796.3
85.1017	1467.1
86.06054	834.2
87.04461	4490.0
89.06036	920.1
91.05463	8184.8
93.07035	17590.1
95.04943	2855.2
95.08593	22082.0
96.08936	1538.0
97.06525	7173.5
97.10184	4763.7
99.04435	1549.4
99.08083	12694.2
101.05997	5629.4
104.00845	992.1
105.06244	868.2
105.07014	13688.4
107.04974	3103.0
107.08584	14930.6
108.08968	918.8
109.06548	4846.5
109.10155	15020.6
110.10477	1246.2
111.04431	5506.6
111.08086	2753.9
111.1171	1001.4
113.06018	1463.0
113.09695	2248.9
115.03944	3302.6
117.06995	5801.1
119.08571	15402.4
120.08107	1131.8
120.08847	1912.8
121.06493	3298.4
121.10132	12190.4
122.10533	829.6
123.08047	3332.5
123.11716	4307.1
125.05984	3132.2
125.09632	3292.6
127.03967	746.1
127.07542	1265.5
127.11235	1016.6
129.05481	1582.9
129.07014	3663.6
131.0856	10460.6
133.06525	3137.5
133.10129	17784.0
134.104	1993.8
135.08037	5235.7
135.11685	8639.0
136.12071	1400.3
137.05949	5365.3
137.09654	2657.4
137.1326	2952.9
139.07581	1554.3
139.11209	5555.7
140.11497	839.0
141.09068	574.8
141.12718	631.1
143.07043	1106.0
143.08575	4312.0
145.10139	9539.7
145.37617	683.0
147.08029	5632.8
147.11703	8453.0
149.09618	9090.4
149.13269	5210.7
150.09991	957.7
151.07541	9049.7
151.11203	1234.9
151.14905	1092.1
153.09048	1289.5
155.08569	1180.9
157.10118	7166.4
159.08043	1454.2
159.11662	9945.3
160.1201	863.1
161.09613	5941.3
161.13261	18739.3
162.13654	2533.8
163.11168	1358.2
163.14839	4379.7
165.09105	36200.5
165.12761	991.7
166.09435	3804.2
169.10115	5018.5
170.10471	722.3
171.11699	6276.2
173.09628	2706.5
173.13257	6353.3
175.07562	834.7
175.11162	7403.7
175.14822	8908.0
176.15259	881.4
177.09143	1247.9
177.12756	2924.5
177.16412	3045.2
179.10719	1359.6
179.1432	1290.8
180.13812	892.8
181.10088	2484.6
181.12207	980.8
183.117	4096.3
185.09647	2953.1
185.13239	8458.8
187.1114	1558.4
187.1487	5511.1
189.09135	717.5
189.12782	3852.0
189.16417	3832.1
191.10646	5263.6
191.14328	3252.2
191.17897	989.2
193.12209	2653.0
195.11682	1174.6
195.1385	849.4
197.0961	1250.7
197.13261	2835.1
199.11221	3704.8
199.14838	4276.4
201.12746	3903.0
201.16409	3419.6
202.13217	886.0
203.10757	3989.7
203.14313	8193.3
203.17921	1051.1
204.14662	1080.0
205.12207	4810.7
205.15904	2589.5
205.19478	917.1
207.11818	958.7
207.13736	1222.6
207.17404	966.8
209.13292	3419.9
209.15297	1435.0
211.14841	3293.1
213.12727	2567.7
213.16342	3685.7
215.14349	2990.6
215.18024	2688.9
217.12262	3158.7
217.15886	3744.8
217.19429	1400.6
218.16118	788.6
219.13826	1471.5
221.15312	11732.5
222.15657	972.9
223.14961	1407.4
223.16901	1131.4
225.12807	1424.3
225.16582	2512.6
226.14432	928.1
227.14342	1683.4
227.17856	2365.1
229.12201	1080.4
229.15916	3272.4
229.19505	1060.6
231.13835	2594.7
231.17453	1527.2
231.20856	833.6
232.01237	734.7
233.15376	3168.8
235.14868	1487.5
235.16989	2412.7
237.12692	1183.0
237.14709	1130.9
239.12383	823.3
239.145	1227.2
239.18013	1228.6
241.15913	1620.5
241.19452	1331.0
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243.17473	1516.5
243.20857	1101.8
245.15337	2730.5
245.18942	879.8
247.1696	5144.2
248.17206	722.2
249.18532	2859.1
251.17935	1073.0
251.20166	1288.2
253.15884	909.5
255.17334	1084.3
255.21007	1029.5
257.15274	998.3
257.19156	947.9
258.19217	766.3
259.16879	1118.9
261.18576	1368.9
263.20154	820.4
265.19632	887.8
267.1727	1290.8
267.21082	841.8
269.19009	1489.8
269.22293	612.2
271.20499	942.5
273.18463	2431.5
273.2175	883.3
275.20166	1509.8
277.21805	1126.6
281.22787	717.6
283.20807	1033.2
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287.20035	4556.7
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297.18561	867.4
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299.20016	1325.4
301.21802	2317.7
309.22156	3306.8
311.20084	4257.1
311.23486	1092.1
312.202	1229.3
313.21658	3035.1
313.25076	940.2
315.19669	1107.0
315.23221	1340.1
317.24719	1005.2
319.20975	920.9
323.2366	1226.9
325.21646	1469.5
325.25317	881.1
327.19785	823.4
327.23148	4814.1
329.21219	1221.3
329.24771	2519.7
329.28311	1574.9
331.22849	1348.2
331.26144	5927.2
332.26532	1169.3
333.28162	886.0
337.21567	1235.7
339.23285	1106.9
341.24728	1117.3
345.24246	1433.3
345.27994	1424.4
347.22159	5958.5
347.29288	2335.0
349.24054	1097.0
355.12674	737.0
355.2652	965.3
361.23837	1165.6
361.28867	877.3
367.26578	783.5
371.26813	819.0
373.13519	4840.6
376.21271	833.7
383.29437	1683.0
387.25552	896.5
389.27811	3076.8
391.14566	4856.2
396.14984	1233.2
397.30972	2828.0
403.28552	2800.1
404.29034	877.5
407.2955	8152.7
415.32355	1212.4
424.33286	988.8
425.30322	10357.7
426.30988	4255.9
431.2489	3989.8
442.3338	1501.5
443.31516	22108.0
444.26743	857.8
444.32074	6762.1
460.15445	743.6
460.27554	4800.9
460.35431	5113.9
461.26492	8556.8
461.33572	28220.5
462.27213	5205.8
462.33145	6395.1
462.39236	1344.9
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009I57
PEPMASS=461.325703
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=33.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 26.0152; sirius atomic difference: 2C, 2H; buddy atomic difference: 2C, 2H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009I57
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009I57
SCANS=2262
ADDUCT=[M+H]+
EXACTMASS=460.31840323
FORMULA=N/A
SPLASH=splash10-002b-0786900000-23f85434dbd1066d5b35
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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80.41534	20.0
85.38577	132.0
90.23494	148.0
91.05457	44.0
93.07095	192.0
93.26862	144.0
93.48573	124.0
93.89949	288.0
95.08495	572.0
95.10554	220.0
96.08917	244.0
97.1025	492.0
99.04471	52.0
99.11398	204.0
101.09924	228.0
103.05573	228.0
105.07174	444.0
105.78216	180.0
107.08546	236.0
108.08688	204.0
109.0315	244.0
109.06057	224.0
109.10091	376.0
109.96981	268.0
111.0797	184.0
111.12119	256.0
113.06239	172.0
115.07327	148.0
118.08718	228.0
118.74923	88.0
119.085	212.0
120.08978	68.0
121.06574	208.0
121.09937	452.0
122.08504	52.0
123.1157	644.0
125.05761	408.0
125.09096	64.0
125.13321	200.0
128.94266	168.0
131.08246	188.0
133.09351	240.0
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134.30733	192.0
135.07802	196.0
135.11453	160.0
137.06004	360.0
137.13258	216.0
137.19595	324.0
138.1384	196.0
139.03717	268.0
139.06999	184.0
139.14738	260.0
140.67128	160.0
141.06859	260.0
141.09198	272.0
143.27237	176.0
145.09822	220.0
146.9631	200.0
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149.13036	184.0
151.09154	204.0
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153.09552	184.0
153.37042	104.0
153.95453	96.0
154.08035	180.0
155.07199	208.0
156.47607	216.0
157.10478	244.0
158.10182	196.0
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159.14351	324.0
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161.09578	216.0
161.12968	640.0
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162.1346	152.0
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163.20468	212.0
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165.09294	208.0
165.13211	136.0
165.16631	140.0
165.30176	212.0
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169.09532	228.0
171.11317	240.0
172.09294	172.0
172.15031	200.0
173.09631	536.0
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173.54877	68.0
174.13071	196.0
175.06332	204.0
175.11331	88.0
175.14664	768.0
175.52661	100.0
175.66888	92.0
176.15144	244.0
177.09052	400.0
177.12364	204.0
177.16336	176.0
177.42033	52.0
177.55542	136.0
178.08832	220.0
179.10774	312.0
179.13522	152.0
180.08914	200.0
181.07768	212.0
181.10443	176.0
181.12584	252.0
181.20345	148.0
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182.10918	172.0
183.09787	80.0
183.1167	164.0
184.07304	160.0
185.00484	180.0
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186.11525	192.0
187.10385	324.0
187.14882	236.0
188.11145	248.0
188.14417	208.0
189.1026	248.0
189.12828	164.0
189.15729	184.0
191.02402	164.0
191.10419	316.0
191.17838	220.0
191.94843	44.0
193.1252	356.0
193.16255	160.0
194.16946	192.0
194.19164	268.0
195.10979	152.0
195.14589	136.0
195.20699	112.0
196.13867	228.0
197.1297	120.0
197.63118	112.0
199.11812	244.0
199.1476	228.0
200.15421	136.0
201.09528	108.0
201.16254	216.0
202.12851	376.0
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203.0992	212.0
203.12723	184.0
203.17931	492.0
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205.22414	260.0
206.12515	152.0
207.02242	180.0
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207.14029	180.0
207.20526	224.0
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213.13432	152.0
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214.1718	176.0
215.13736	276.0
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215.20596	152.0
216.12836	200.0
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009I58
PEPMASS=461.326466
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=33.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 26.016; sirius atomic difference: 2C, 2H; buddy atomic difference: 2C, 2H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009I58
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009I58
SCANS=2263
ADDUCT=[M+H]+
EXACTMASS=460.31916573
FORMULA=N/A
SPLASH=splash10-002b-0675900000-7b23970bfd91465375fb
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009I59
PEPMASS=461.326825
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=33.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 26.0163; sirius atomic difference: 4H; buddy atomic difference: 2C, 2H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009I59
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009I59
SCANS=2264
ADDUCT=[M+H]+
EXACTMASS=460.31952467
FORMULA=N/A
SPLASH=splash10-03di-0565900000-3c45f94fd7c0807f4e1c
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009I5A
PEPMASS=461.327281
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=33.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 26.0168; sirius atomic difference: 2C, 2H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009I5A
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009I5A
SCANS=2265
ADDUCT=[M+H]+
EXACTMASS=460.31998126
FORMULA=N/A
SPLASH=splash10-03di-0354900000-506212c0e8b214d1887c
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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1087.41211	20.0
1115.90991	20.0
1128.96411	76.0
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1240.61438	20.0
1271.14026	20.0
1336.63159	20.0
1413.51245	48.0
1421.72351	20.0
1428.37268	20.0
1549.31555	20.0
1653.74475	20.0
1664.7821	20.0
1664.97681	20.0
1668.47485	20.0
1679.25977	100.0
1744.47473	20.0
1775.69214	20.0
1836.12817	20.0
1854.41162	20.0
1861.06079	20.0
1861.53247	20.0
1925.66748	20.0
1935.20569	128.0
1990.68469	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009I5B
PEPMASS=461.32813
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 26.0176; sirius atomic difference: 2C, 2H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009I5B
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009I5B
SCANS=2266
ADDUCT=[M+H]+
EXACTMASS=460.320830339429
FORMULA=N/A
SPLASH=splash10-03yl-3931200000-391552093c3a1b2cf42c
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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101.06011	15897.8
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108.0893	1610.9
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113.0601	4330.5
113.09631	2944.0
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120.96642	1547.2
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461.33408	18659.1
462.27945	4389.3
462.34393	10785.4
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009I5C
PEPMASS=461.328925
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=33.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 26.0184; sirius atomic difference: 2C, 2H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009I5C
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009I5C
SCANS=2267
ADDUCT=[M+H]+
EXACTMASS=460.32162518
FORMULA=N/A
SPLASH=splash10-03di-0575900000-f5368330020b8d2b4f18
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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1919.21973	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009I5D
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COLLISION_ENERGY=35.0
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IONMODE=Positive
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
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SPECTRUMID=GNPS2LIB00000009I5D
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009I5D
SCANS=2268
ADDUCT=[M+H]+
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FORMULA=N/A
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MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap Velos
IONIZATION=ESI
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377.2132	104.3
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388.32867	33.1
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390.38718	6.7
391.52756	8.7
392.33163	11.7
399.25082	101.1
400.23962	41.5
401.20657	378.1
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404.20862	67.4
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407.18155	16.5
409.52536	6.0
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411.41577	4.9
412.50644	5.5
413.82022	8.0
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415.50464	85.1
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417.32758	135.4
418.22653	47.1
419.27921	63.8
420.17804	33.8
423.19299	28.5
424.21255	8.8
425.31793	159.4
426.31479	52.5
429.40817	46.2
431.39331	28.0
432.43188	27.3
433.48627	62.2
434.314	22.7
440.83823	22.4
443.33398	1540.0
444.37033	345.3
445.32858	21.1
452.88416	114.7
459.42032	5.3
460.42612	715.2
461.37619	1415.2
462.47025	435.1
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009I5E
PEPMASS=461.359262
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=33.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009I5E
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009I5E
SCANS=2269
ADDUCT=[M+H]+
EXACTMASS=460.35196173
FORMULA=N/A
SPLASH=splash10-03di-0586900000-ab64ac970b8ce68e94f0
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

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END IONS

BEGIN IONS
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DATACOLLECTOR=helenamrusso
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INCHI=N/A
INCHIAUX=N/A
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009I5H
PEPMASS=461.359423
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=33.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009I5I
PEPMASS=461.35985
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=33.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 26.0494; sirius atomic difference: 3C, 6H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009I5I
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009I5I
SCANS=2273
ADDUCT=[M+H]+
EXACTMASS=460.3525504
FORMULA=N/A
SPLASH=splash10-03dl-0564900000-1c1386835df28c55aa27
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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1943.51465	20.0
1951.93787	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009I5J
PEPMASS=461.360107
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 26.0496; sirius atomic difference: -7C, 2H, 1B, 7N) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009I5J
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009I5J
SCANS=2274
ADDUCT=[M+H]+
EXACTMASS=460.352807421875
FORMULA=N/A
SPLASH=splash10-0ikc-1235900000-2bde84985a799da86fd4
MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap Velos
IONIZATION=ESI
CHROMATOGRAPHY=LC
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165.22388	27.2
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170.14221	4.2
170.85153	16.8
175.10382	5.3
177.15453	21.3
177.99196	22.1
179.07027	58.7
181.06335	26.0
183.05988	5.0
186.98962	7.0
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191.05875	19.1
193.16624	31.3
194.20517	11.4
195.12643	32.1
197.14954	14.9
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207.18718	12.0
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220.94379	1.9
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238.28131	7.8
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241.2395	15.5
245.36902	18.5
246.17212	18.9
247.18259	27.9
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267.1532	42.7
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276.17563	7.3
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279.10406	24.9
280.26364	8.9
283.03867	3.8
285.08353	23.1
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287.7916	29.3
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290.20068	50.4
291.32343	23.7
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293.09506	17.2
294.24158	9.9
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297.11923	12.2
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380.17001	40.7
381.18716	6.0
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384.28943	72.3
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386.69046	10.4
387.31702	148.1
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389.34796	64.3
390.15942	40.6
392.58926	9.7
395.51794	8.9
397.74017	22.4
398.49887	8.5
399.44183	50.1
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402.17996	114.2
403.21463	385.4
404.27753	83.8
405.2254	72.4
405.88226	12.2
409.42352	8.4
410.71277	22.6
413.74429	23.5
415.38626	110.6
416.54706	61.6
417.39911	63.6
418.45554	30.7
419.2937	101.8
420.33087	25.9
425.31451	96.8
426.37692	43.3
427.25034	34.5
429.28928	8.0
431.53452	18.5
432.55521	20.1
433.57965	21.9
434.33969	5.5
436.0062	10.9
439.34076	23.0
442.48407	51.6
443.37817	1105.0
444.4007	398.7
445.38278	20.6
446.10596	11.0
447.22931	8.2
453.04846	426.3
454.94727	8.9
459.31644	5.8
460.43686	789.9
461.38101	1505.3
462.38083	362.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009I5K
PEPMASS=461.360135
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=33.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 26.0496; sirius atomic difference: 3C, 6H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009I5K
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009I5K
SCANS=2275
ADDUCT=[M+H]+
EXACTMASS=460.35283457
FORMULA=N/A
SPLASH=splash10-03di-0454900000-694f97aa12f3a1832b1d
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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89.05762	248.0
95.052	268.0
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124.97198	20.0
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END IONS

BEGIN IONS
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 26.0498; sirius atomic difference: -7C, 2H, 1B, 7N; buddy atomic difference: 3C, 6H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009I5L
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009I5L
SCANS=2276
ADDUCT=[M+H]+
EXACTMASS=460.3529600097661
FORMULA=N/A
SPLASH=splash10-0ikl-0235900000-6b2a66e7aff5b3bd759c
MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap Velos
IONIZATION=ESI
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415.2999	9.2
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419.26288	22.9
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448.25043	12.3
452.54788	28.8
459.23645	4.2
460.43271	64.5
461.4642	264.7
462.46231	43.4
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009I5M
PEPMASS=461.360224
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=33.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 26.0497; sirius atomic difference: 3C, 6H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009I5M
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009I5M
SCANS=2277
ADDUCT=[M+H]+
EXACTMASS=460.35292428
FORMULA=N/A
SPLASH=splash10-03di-0766900000-6cb29673c9f8503df14a
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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989.23566	20.0
1001.39105	20.0
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1879.6958	20.0
1902.18201	20.0
1938.61646	20.0
1945.3363	20.0
2003.8894	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009I5N
PEPMASS=461.360353
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=33.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 26.0499; sirius atomic difference: 3C, 6H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009I5N
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009I5N
SCANS=2278
ADDUCT=[M+H]+
EXACTMASS=460.35305256
FORMULA=N/A
SPLASH=splash10-03di-0454900000-16677031f4241451cea0
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009I5O
PEPMASS=461.360657
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 26.0502; sirius atomic difference: -5C, -13H, 10B, 1F, 2N, -3O; buddy atomic difference: 3C, 6H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009I5O
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009I5O
SCANS=2279
ADDUCT=[M+H]+
EXACTMASS=460.353356738281
FORMULA=N/A
SPLASH=splash10-01ox-0223900000-48a10160036eeb4ee8f7
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap Velos
IONIZATION=ESI
CHROMATOGRAPHY=LC
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426.03027	10.6
428.99866	3.9
431.08331	8.7
434.24042	7.9
435.88022	32.5
443.37567	218.0
444.23639	108.3
445.99622	11.1
459.35907	2.4
460.5051	106.5
461.52103	288.5
462.52179	39.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009I5P
PEPMASS=461.360802
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=33.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 26.0503; sirius atomic difference: 3C, 6H, -1O; buddy atomic difference: 3C, 6H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009I5P
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009I5P
SCANS=2280
ADDUCT=[M+H]+
EXACTMASS=460.35350193
FORMULA=N/A
SPLASH=splash10-004i-0775900000-624589914071d930079f
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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83.08029	256.0
83.86131	20.0
85.09653	504.0
87.0479	20.0
93.06634	216.0
93.70322	48.0
94.07114	80.0
95.08331	468.0
97.06207	156.0
97.10042	212.0
98.06747	244.0
98.11134	292.0
99.04443	160.0
103.04101	236.0
105.0669	224.0
107.08378	340.0
107.96603	20.0
109.09905	756.0
109.1197	308.0
109.25473	204.0
111.11408	228.0
113.05886	144.0
113.13074	212.0
119.08338	436.0
121.06577	236.0
123.04469	248.0
125.05965	236.0
125.12619	164.0
125.1486	244.0
126.13354	196.0
127.11172	252.0
129.06186	212.0
131.086	432.0
132.30492	52.0
133.09915	460.0
134.10147	188.0
135.11383	556.0
135.14871	20.0
136.07245	204.0
136.79463	20.0
137.12967	164.0
137.94336	132.0
137.9994	20.0
139.06876	264.0
139.14847	228.0
141.08992	152.0
141.16078	196.0
143.06624	192.0
143.08163	168.0
144.0834	228.0
145.1004	304.0
147.11311	192.0
148.12277	220.0
149.05296	228.0
149.12956	748.0
150.06474	304.0
151.06735	164.0
152.85391	128.0
153.08708	368.0
153.16377	196.0
155.08394	224.0
155.14336	256.0
155.17061	108.0
156.08577	204.0
157.08084	172.0
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159.1176	380.0
160.08757	84.0
161.12921	368.0
161.13614	160.0
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162.1366	184.0
163.07712	304.0
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183.11237	864.0
184.11673	172.0
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185.15677	72.0
185.32452	64.0
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186.13733	56.0
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188.14442	220.0
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217.1891	208.0
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222.13617	172.0
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227.17865	1052.0
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353.26468	144.0
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355.25909	148.0
355.33029	140.0
356.76328	20.0
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359.28549	168.0
361.27979	180.0
365.27356	68.0
365.31598	280.0
367.23679	240.0
367.30087	200.0
368.30811	144.0
369.27344	204.0
369.31036	392.0
369.40775	84.0
370.27945	224.0
370.32538	240.0
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375.2886	180.0
377.22058	176.0
379.28528	192.0
379.33597	1164.0
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380.03677	200.0
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441.42929	152.0
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442.72925	116.0
443.22717	164.0
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444.35123	916.0
445.34009	212.0
445.37445	320.0
445.98969	76.0
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449.29153	128.0
450.25284	60.0
450.29926	48.0
452.32227	172.0
452.40259	116.0
452.91864	80.0
457.52933	176.0
458.3165	132.0
458.36441	348.0
459.34302	868.0
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460.24213	84.0
460.28754	148.0
460.35626	348.0
461.32349	936.0
461.36127	1364.0
461.83435	68.0
462.09073	136.0
462.25336	156.0
462.31134	700.0
462.35889	372.0
463.23676	72.0
463.27521	328.0
463.30341	576.0
463.34909	492.0
463.38104	448.0
463.48611	108.0
464.27023	152.0
464.33743	468.0
464.37546	108.0
464.61984	176.0
465.09991	108.0
465.22855	156.0
465.28897	436.0
465.32565	556.0
466.01788	156.0
466.18527	140.0
475.36438	92.0
513.96667	80.0
529.21283	20.0
533.35071	160.0
539.276	132.0
578.94965	20.0
588.28131	168.0
642.26593	20.0
665.44092	116.0
669.54486	20.0
682.82025	92.0
707.45996	180.0
713.41071	176.0
723.44452	172.0
728.71039	104.0
740.47827	20.0
788.26367	120.0
788.4256	20.0
806.72296	20.0
808.37262	20.0
845.81976	168.0
853.39929	188.0
897.97729	104.0
898.37054	104.0
899.59845	164.0
955.38483	60.0
986.02557	128.0
1032.53882	112.0
1093.26404	108.0
1113.94885	20.0
1127.51257	44.0
1182.48584	20.0
1319.80481	20.0
1378.45264	20.0
1442.85754	20.0
1502.96228	20.0
1577.22327	20.0
1688.37183	20.0
1815.71082	20.0
1890.73828	20.0
1911.95068	20.0
1951.9364	20.0
1972.729	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009I5Q
PEPMASS=461.360962
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 26.0505; buddy atomic difference: 3C, 6H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009I5Q
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009I5Q
SCANS=2281
ADDUCT=[M+H]+
EXACTMASS=460.353661914063
FORMULA=N/A
SPLASH=splash10-0kbu-3547900000-a4c3c08c55b550d8b126
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap Velos
IONIZATION=ESI
CHROMATOGRAPHY=LC
83.0602	783.5
85.09678	2370.9
85.91262	7.0
86.94677	4.7
95.13152	9.2
97.13556	256.5
98.16232	55.5
99.09998	2719.4
102.27991	5.8
105.16064	4.6
107.15409	11.7
109.11842	13.0
110.3206	8.7
111.2049	21.5
112.14748	23.1
113.07065	177.1
114.14969	10.3
115.09396	37.8
118.99957	7.6
121.18365	5.1
122.02438	7.5
123.11061	55.6
124.10156	10.2
127.18324	4.9
129.17929	7.7
133.11163	30.8
134.28339	10.5
135.32043	24.2
137.1035	100.4
139.0569	65.5
141.08142	4725.4
141.75847	20.1
143.32089	8.4
147.17603	29.8
149.01712	494.4
151.17761	89.0
152.15427	6.5
153.15341	82.3
155.10696	3021.6
157.16542	38.2
159.15781	33.1
161.06018	31.2
163.12857	43.9
164.90059	68.6
165.51694	6.7
166.99142	213.1
169.13686	52.8
171.29816	24.3
172.0618	6.1
173.17172	25.5
175.36382	39.9
176.03044	6.0
177.21376	56.1
178.21255	6.6
179.12512	71.4
181.24149	34.7
182.23868	15.8
183.1566	162.5
185.08374	22.8
187.19687	30.3
189.33444	45.1
190.09442	7.8
191.12933	65.3
193.15962	82.1
194.10187	24.8
195.1506	68.3
196.26031	16.5
197.15511	33.6
199.32233	11.7
201.40372	68.3
203.24728	32.4
204.19217	22.4
205.20369	43.5
207.24126	57.2
209.31808	89.7
210.08939	2.2
211.12012	5.5
213.06168	49.9
215.10901	67.5
217.19391	21.1
218.55252	4.3
219.31012	43.5
220.95169	122.4
222.51474	10.7
223.29602	15.6
224.40268	17.4
225.14972	11.4
226.14865	8.0
229.27176	33.3
231.33994	24.7
233.16794	112.7
234.17218	11.8
235.1203	52.3
236.42883	9.6
237.28958	31.4
238.25537	9.2
239.20187	35.1
241.15598	22.3
242.02756	15.7
243.19885	42.8
243.97223	5.8
245.01065	63.9
245.99799	13.2
247.18756	38.7
248.41254	16.4
249.13297	38.6
251.22235	37.4
253.03159	46.2
255.10648	163.2
256.09674	9.0
257.23889	11.2
259.00632	29.2
260.91901	116.6
261.62091	8.8
263.22806	87.7
265.09299	14.3
267.2153	43.9
269.15063	152.2
270.12308	8.9
271.15399	80.6
272.20154	11.8
272.897	6.0
275.25266	85.3
276.16779	17.9
277.2464	107.1
278.19476	8.3
279.16562	24.7
281.14532	12.3
282.33585	5.0
283.22034	30.2
284.8779	53.4
286.08856	11.3
287.12637	207.3
289.08365	5269.2
290.03534	42.6
291.20422	177.8
292.41293	6.6
293.18744	54.7
295.10117	8.4
297.92789	31.5
299.28854	3.9
300.35333	64.3
301.33206	101.9
303.07758	4337.0
303.73349	85.7
304.3623	4.8
305.349	124.9
307.12936	3292.3
307.93219	34.8
309.46442	15.3
310.36755	12.2
311.54099	39.1
313.23605	18.7
314.60156	61.3
317.27362	146.4
318.17651	14.1
319.26044	49.7
321.16589	2454.5
322.00348	22.4
323.35226	35.7
325.16965	36.8
326.28802	10.4
327.09329	43.8
329.28214	116.9
330.28738	16.1
331.22971	192.4
332.1282	23.9
333.31613	96.0
334.16599	19.1
335.08691	29.7
336.20859	34.5
338.03012	36.9
339.23672	18.0
340.42072	15.3
341.26776	11.9
342.13901	41.1
343.32187	43.8
345.27338	161.7
346.62766	37.1
347.30029	210.6
349.14621	131.5
351.22372	23.9
352.42831	12.9
353.39392	26.8
355.42706	14.0
356.68341	56.5
357.49738	69.9
359.37387	110.8
361.26587	111.3
363.0206	77.2
364.32855	9.3
367.1557	33.5
368.33673	7.1
369.31403	6.7
370.43808	12.4
372.27087	11.9
373.32513	404.0
373.94205	14.1
375.36276	15.3
376.16409	4.6
377.44412	62.6
380.25537	8.8
383.45352	174.2
384.32614	126.6
385.39536	109.9
386.29419	26.5
387.32468	263.9
391.35086	24.3
392.10333	6.5
393.50864	17.6
397.28543	34.1
398.013	39.6
399.30817	114.5
400.42697	39.1
401.3317	545.9
402.68488	116.0
403.31534	712.6
405.23987	228.1
406.50272	8.3
407.43546	10.6
408.73862	12.5
410.2244	67.5
411.42294	601.4
412.21738	24.3
413.51224	8.2
415.3407	195.8
416.35999	49.5
417.36591	74.6
419.23392	94.5
423.24377	6.1
425.276	221.2
426.2533	203.5
427.19507	77.4
428.36719	46.0
429.33939	5099.1
430.0697	83.3
431.21317	38.1
433.42596	125.8
434.38309	39.6
438.90054	17.7
441.39954	22.2
442.68774	242.8
443.33749	1781.3
444.20422	921.1
445.01031	11.2
446.45871	23.4
451.64645	7.0
452.82437	226.2
457.25787	5.1
460.40469	1808.0
461.31516	2501.2
462.28915	640.2
464.12021	5.1
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009I5R
PEPMASS=461.361012
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=33.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 26.0505; sirius atomic difference: 3C, 6H, -1O; buddy atomic difference: 3C, 6H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009I5R
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009I5R
SCANS=2282
ADDUCT=[M+H]+
EXACTMASS=460.35371241
FORMULA=N/A
SPLASH=splash10-03di-0553900000-fda987cc4420c7239fe0
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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1973.52734	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009I5S
PEPMASS=461.361217
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=33.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 26.0507; sirius atomic difference: 3C, 6H, -1O; buddy atomic difference: 3C, 6H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009I5S
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009I5S
SCANS=2283
ADDUCT=[M+H]+
EXACTMASS=460.35391672
FORMULA=N/A
SPLASH=splash10-004l-0564900000-bed441648250bd3f8bcd
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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1996.12256	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009I5T
PEPMASS=461.36128
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=33.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 26.0508; sirius atomic difference: 3C, 6H, -1O; buddy atomic difference: 3C, 6H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009I5T
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009I5T
SCANS=2284
ADDUCT=[M+H]+
EXACTMASS=460.35398029
FORMULA=N/A
SPLASH=splash10-004i-0575900000-60461b5eb20bb7b530c1
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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1969.4447	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009I5U
PEPMASS=461.361493
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=33.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 26.051; sirius atomic difference: 3C, 6H, -1O; buddy atomic difference: 3C, 6H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009I5U
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009I5U
SCANS=2285
ADDUCT=[M+H]+
EXACTMASS=460.35419344
FORMULA=N/A
SPLASH=splash10-03di-0464900000-434f91974c2f91b7a510
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009I5V
PEPMASS=461.36145
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 26.051; sirius atomic difference: 3C, 6H, -1O; buddy atomic difference: 3C, 6H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009I5V
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009I5V
SCANS=2286
ADDUCT=[M+H]+
EXACTMASS=460.3541502
FORMULA=N/A
SPLASH=splash10-01r7-1964500000-2454b7c6364b7f487327
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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892.06134	132.0
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995.50293	92.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009I5W
PEPMASS=461.361659
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=33.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 26.0512; sirius atomic difference: -2C, 2H, 2B, 2N; buddy atomic difference: 3C, 6H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009I5W
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009I5W
SCANS=2287
ADDUCT=[M+H]+
EXACTMASS=460.35435917
FORMULA=N/A
SPLASH=splash10-03di-0565900000-74be9256565770c0042d
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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2000.84399	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009I5X
PEPMASS=461.36167
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=33.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 26.0512; sirius atomic difference: 3C, 6H, -1O; buddy atomic difference: 3C, 6H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009I5X
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009I5X
SCANS=2288
ADDUCT=[M+H]+
EXACTMASS=460.35436954
FORMULA=N/A
SPLASH=splash10-01t9-0464900000-1b39d0abcb78c605fce5
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009I5Y
PEPMASS=461.361926
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=33.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 26.0514; sirius atomic difference: 3C, 6H, -1O; buddy atomic difference: 3C, 6H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009I5Y
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009I5Y
SCANS=2289
ADDUCT=[M+H]+
EXACTMASS=460.35462601
FORMULA=N/A
SPLASH=splash10-03dl-0654900000-5c1972db6677f1e5ea2c
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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BEGIN IONS
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MSLEVEL=2
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COLLISION_ENERGY=35.0
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FILENAME=C26_library_final.mzXML
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
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SPECTRUMID=GNPS2LIB00000009I5Z
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009I5Z
SCANS=2290
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461.57953	176.0
462.53204	27.7
END IONS

BEGIN IONS
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CHARGE=1
MSLEVEL=2
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COLLISION_ENERGY=33.0
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FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 26.0515; sirius atomic difference: 3C, 6H, -1O; buddy atomic difference: 3C, 6H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009I60
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009I60
SCANS=2291
ADDUCT=[M+H]+
EXACTMASS=460.35472741
FORMULA=N/A
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MS2_EXPLAINED_INTENSITY=N/A
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009I61
PEPMASS=461.362349
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=33.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 26.0518; sirius atomic difference: 3C, 6H, -1O; buddy atomic difference: 3C, 6H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009I61
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009I61
SCANS=2292
ADDUCT=[M+H]+
EXACTMASS=460.35504892
FORMULA=N/A
SPLASH=splash10-03di-0554900000-175a6fdaedeefbdbada8
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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2000.11487	20.0
END IONS

BEGIN IONS
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PEPMASS=461.362425
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=33.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 26.0519; sirius atomic difference: -2C, 2H, 2B, 2N; buddy atomic difference: 3C, 6H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009I62
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009I62
SCANS=2293
ADDUCT=[M+H]+
EXACTMASS=460.35512539
FORMULA=N/A
SPLASH=splash10-06vi-0677900000-9d7e41b7ed45d1718093
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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1991.93408	20.0
1995.00537	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009I63
PEPMASS=461.362915
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 26.0524; sirius atomic difference: -2C, 2H, 1B, 5N, -2O; buddy atomic difference: 3C, 6H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009I63
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009I63
SCANS=2294
ADDUCT=[M+H]+
EXACTMASS=460.355615039063
FORMULA=N/A
SPLASH=splash10-0lyc-3668900000-72b2d500315b29f8e0ac
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap Velos
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CHROMATOGRAPHY=LC
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160.17944	7.4
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169.9577	18.1
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282.96799	32.1
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367.01657	47.9
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374.27216	49.2
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377.319	27.6
378.05887	18.5
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381.168	32.9
383.41397	72.2
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389.30661	120.5
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393.25153	13.1
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397.96002	17.3
398.64355	3.4
399.32022	150.9
400.32864	61.7
401.2709	607.1
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404.2652	92.2
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406.26761	29.1
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413.32022	23.5
413.97205	11.8
415.44263	92.0
416.27112	27.8
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418.21524	6.9
419.25031	103.1
420.17102	15.9
423.33789	23.1
424.42453	33.4
425.34402	211.2
426.25864	263.1
427.30981	22.0
428.43369	4.6
429.51456	33.3
430.306	7.7
431.31116	26.4
432.48111	10.4
433.34918	37.1
434.3306	54.2
435.01108	11.0
438.9617	25.5
441.04388	5.3
441.78491	43.6
443.19772	2535.3
444.27203	947.7
445.39539	11.1
451.46021	9.5
452.71088	96.5
453.33624	98.4
455.36182	29.9
456.44623	19.2
460.45172	2087.2
461.32874	4002.8
462.28339	753.6
462.95551	8.3
END IONS

BEGIN IONS
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PEPMASS=461.363068
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 26.0526; buddy atomic difference: 3C, 6H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009I64
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009I64
SCANS=2295
ADDUCT=[M+H]+
EXACTMASS=460.355767626953
FORMULA=N/A
SPLASH=splash10-03di-0112900000-2513e6fbf4d1170347e1
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap Velos
IONIZATION=ESI
CHROMATOGRAPHY=LC
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99.1913	44.9
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171.06932	5.1
178.00853	12.3
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189.27472	3.5
191.1162	11.1
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245.186	14.3
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258.27371	3.8
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266.21216	3.6
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288.46213	38.2
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292.25192	3.9
293.97366	6.6
297.61569	7.0
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384.3139	16.9
387.27579	13.3
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390.40027	12.0
396.35748	8.5
397.46021	18.7
399.16052	7.4
400.60147	18.1
401.22165	177.2
402.21658	57.6
403.2146	75.4
404.15393	32.2
405.07257	23.9
411.39597	27.1
413.34204	9.0
415.34857	18.8
416.31796	20.5
417.39386	25.4
418.24152	57.1
419.17255	47.3
419.93167	12.2
424.18381	9.4
425.36288	36.9
429.30646	11.4
431.82178	26.9
433.66992	30.3
439.95047	11.8
440.93222	7.2
443.33316	361.4
444.29407	154.0
445.31625	18.2
446.43747	17.6
447.25095	4.9
451.15262	5.5
452.50076	135.2
453.26605	21.0
455.09396	7.4
458.24911	10.3
459.25189	66.1
460.54114	359.3
461.36099	622.0
462.36801	140.5
463.07617	23.9
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009I65
PEPMASS=461.392032
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=33.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 26.0815; sirius atomic difference: 4C, 10H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009I65
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009I65
SCANS=2296
ADDUCT=[M+H]+
EXACTMASS=460.38473231
FORMULA=N/A
SPLASH=splash10-002f-0952700000-00b1260b8940409c920d
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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92.27664	212.0
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99.20505	76.0
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105.06617	396.0
106.3596	20.0
107.08558	708.0
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111.11874	212.0
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118.35739	20.0
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125.09505	344.0
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127.0487	20.0
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127.24822	64.0
127.78481	20.0
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131.88742	20.0
133.09804	528.0
133.25406	52.0
134.09999	308.0
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135.11665	1064.0
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137.02827	112.0
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185.70564	20.0
187.14369	404.0
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189.16177	1100.0
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190.118	144.0
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191.17706	2476.0
191.21887	288.0
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009I66
PEPMASS=461.392276
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=33.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 26.0818; sirius atomic difference: 4C, 10H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009I66
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009I66
SCANS=2297
ADDUCT=[M+H]+
EXACTMASS=460.38497611
FORMULA=N/A
SPLASH=splash10-002f-1952600000-7e796a03941cd85fa7a5
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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BEGIN IONS
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CHARGE=1
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END IONS

BEGIN IONS
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PEPMASS=461.39614
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=33.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 26.0856; sirius atomic difference: 6C, 6H, 2N) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009I69
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009I69
SCANS=2300
ADDUCT=[M+H]+
EXACTMASS=460.3888404
FORMULA=N/A
SPLASH=splash10-0007-0974700000-a9e28264c349a011c549
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
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PEPMASS=461.396751
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=33.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 26.0863; sirius atomic difference: 4C, 10H, -2O; buddy atomic difference: 4C, 10H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009I6A
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009I6A
SCANS=2301
ADDUCT=[M+H]+
EXACTMASS=460.38945133
FORMULA=N/A
SPLASH=splash10-03g4-1964700000-d618d81f67c87572edd4
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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2002.8938	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009I6B
PEPMASS=461.396719
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=33.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 26.0862; sirius atomic difference: 4C, 10H, -2O; buddy atomic difference: 4C, 10H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009I6B
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009I6B
SCANS=2302
ADDUCT=[M+H]+
EXACTMASS=460.3894185
FORMULA=N/A
SPLASH=splash10-0bvm-0654900000-058050d83edae7b64c33
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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1987.78381	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009I6C
PEPMASS=461.39671
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=33.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 26.0862; sirius atomic difference: 4C, 10H, -2O; buddy atomic difference: 4C, 10H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009I6C
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009I6C
SCANS=2303
ADDUCT=[M+H]+
EXACTMASS=460.3894096
FORMULA=N/A
SPLASH=splash10-002f-1963700000-ed0b979a351f45e7f812
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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1986.36743	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009I6D
PEPMASS=461.397057
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=33.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 26.0866; sirius atomic difference: 4C, 10H, -2O; buddy atomic difference: 4C, 10H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009I6D
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009I6D
SCANS=2304
ADDUCT=[M+H]+
EXACTMASS=460.38975692
FORMULA=N/A
SPLASH=splash10-000f-1973800000-5cf04568556c7ccdb35c
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009I6E
PEPMASS=461.397575
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=33.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 26.0871; sirius atomic difference: 4C, 10H, -2O; buddy atomic difference: 4C, 10H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009I6E
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009I6E
SCANS=2305
ADDUCT=[M+H]+
EXACTMASS=460.39027489
FORMULA=N/A
SPLASH=splash10-0006-1953700000-22921fe32bfc91b13b69
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009I6F
PEPMASS=461.399189
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=33.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 26.0887; sirius atomic difference: 4C, 10H, -2O; buddy atomic difference: 4C, 10H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009I6F
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009I6F
SCANS=2306
ADDUCT=[M+H]+
EXACTMASS=460.39188908
FORMULA=N/A
SPLASH=splash10-002f-0952600000-348186af0ace80cc8693
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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1959.23474	20.0
1963.73438	20.0
1968.6095	20.0
1975.89392	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009I6G
PEPMASS=461.397933
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=33.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 26.0874; sirius atomic difference: 4C, 10H, -2O; buddy atomic difference: 4C, 10H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009I6G
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009I6G
SCANS=2307
ADDUCT=[M+H]+
EXACTMASS=460.39063341
FORMULA=N/A
SPLASH=splash10-002f-1542900000-1fe712ef1add9f6a2306
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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1958.57947	20.0
1977.31287	20.0
1987.94495	20.0
2001.86011	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009I6H
PEPMASS=461.398015
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=33.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 26.0875; sirius atomic difference: 4C, 10H, -2O; buddy atomic difference: 4C, 10H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009I6H
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009I6H
SCANS=2308
ADDUCT=[M+H]+
EXACTMASS=460.39071472
FORMULA=N/A
SPLASH=splash10-052f-0873900000-7af13e48e9f121e89ec5
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
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PEPMASS=461.398579
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=33.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 26.0881; sirius atomic difference: 4C, 10H, -2O; buddy atomic difference: 4C, 10H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009I6I
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009I6I
SCANS=2309
ADDUCT=[M+H]+
EXACTMASS=460.39127936
FORMULA=N/A
SPLASH=splash10-0006-1952700000-c60505fa886d8822dc81
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
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END IONS

BEGIN IONS
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PEPMASS=461.39869
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=33.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 26.0882; sirius atomic difference: 4C, 10H, -2O; buddy atomic difference: 4C, 10H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009I6J
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009I6J
SCANS=2310
ADDUCT=[M+H]+
EXACTMASS=460.39139001
FORMULA=N/A
SPLASH=splash10-002f-0963800000-557e9795078c52a97346
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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1936.61279	20.0
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1950.25085	20.0
1955.83899	20.0
1962.00757	20.0
1962.62402	20.0
1972.36011	20.0
1973.77319	20.0
1985.57385	20.0
1993.9104	20.0
1997.89856	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009I6K
PEPMASS=461.398771
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=33.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 26.0883; sirius atomic difference: 4C, 10H, -2O; buddy atomic difference: 4C, 10H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009I6K
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009I6K
SCANS=2311
ADDUCT=[M+H]+
EXACTMASS=460.3914708
FORMULA=N/A
SPLASH=splash10-0006-0942600000-08e3ca96fa842e678292
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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1998.60046	20.0
2003.79468	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009I6L
PEPMASS=461.399091
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=33.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 26.0886; sirius atomic difference: 4C, 10H, -2O; buddy atomic difference: 4C, 10H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009I6L
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009I6L
SCANS=2312
ADDUCT=[M+H]+
EXACTMASS=460.39179073
FORMULA=N/A
SPLASH=splash10-002f-0941500000-f487cda5748a7ff21a39
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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1998.28174	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009I6M
PEPMASS=461.399484
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=33.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 26.089; sirius atomic difference: 4C, 10H, -2O; buddy atomic difference: 4C, 10H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009I6M
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009I6M
SCANS=2313
ADDUCT=[M+H]+
EXACTMASS=460.39218359
FORMULA=N/A
SPLASH=splash10-0006-0942500000-fa8f87bdfba0ad9d461b
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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1993.22485	20.0
END IONS

BEGIN IONS
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PEPMASS=461.400177
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 26.0897; sirius atomic difference: 4C, 10H, -2O; buddy atomic difference: 4C, 10H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009I6N
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009I6N
SCANS=2314
ADDUCT=[M+H]+
EXACTMASS=460.392877
FORMULA=N/A
SPLASH=splash10-03di-1973700000-670eabda37ca51cb958a
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009I6O
PEPMASS=461.400238
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 26.0897; sirius atomic difference: 4C, 10H, -2O; buddy atomic difference: 4C, 10H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009I6O
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009I6O
SCANS=2315
ADDUCT=[M+H]+
EXACTMASS=460.39293804
FORMULA=N/A
SPLASH=splash10-03di-1973700000-90913c3dd30bb7cd9231
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009I6P
PEPMASS=461.40036
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 26.0899; sirius atomic difference: 4C, 10H, -2O; buddy atomic difference: 4C, 10H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009I6P
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009I6P
SCANS=2316
ADDUCT=[M+H]+
EXACTMASS=460.39306011
FORMULA=N/A
SPLASH=splash10-03kc-2942600000-693d4677fd193069b2df
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009I6Q
PEPMASS=461.406558
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=33.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 26.0961; sirius atomic difference: 3C, 10H, 2N, -3O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009I6Q
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009I6Q
SCANS=2317
ADDUCT=[M+H]+
EXACTMASS=460.39925785
FORMULA=N/A
SPLASH=splash10-0006-1853900000-f1b033a3a5d72764f02e
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
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MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=33.0
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FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
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USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009I6R
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009I6S
PEPMASS=461.407501
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
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USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009I6S
SCANS=2319
ADDUCT=[M+H]+
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FORMULA=N/A
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MS2_EXPLAINED_INTENSITY=N/A
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883.18646	124.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009I6T
PEPMASS=461.409729
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 26.0992; sirius atomic difference: 3C, 10H, 2N, -3O; buddy atomic difference: 3C, 10H, 2N, -3O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009I6T
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009I6T
SCANS=2320
ADDUCT=[M+H]+
EXACTMASS=460.402429
FORMULA=N/A
SPLASH=splash10-06vj-1963600000-dfce60064f0184f743d2
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009I6U
PEPMASS=461.413063
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=33.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 26.1026; sirius atomic difference: 2C, 10H, 4N, -4O; buddy atomic difference: 8C, 10H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009I6U
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009I6U
SCANS=2321
ADDUCT=[M+H]+
EXACTMASS=460.40576259
FORMULA=N/A
SPLASH=splash10-002f-1952600000-c104b9c7a1d22a14503f
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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1852.30261	20.0
1866.84351	20.0
1870.52209	20.0
1874.91003	20.0
1890.93103	20.0
1986.84802	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009I6V
PEPMASS=461.885284
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 26.5748) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009I6V
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009I6V
SCANS=2322
ADDUCT=[M+H]+
EXACTMASS=460.877984423828
FORMULA=N/A
SPLASH=splash10-0udi-0002942000-4f9d94f303914d0830a6
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
129.06187	25.1
130.12048	30.0
131.17601	19.7
131.93839	3.2
133.15321	11.0
134.16168	8.5
136.13535	41.2
137.10976	4.8
138.07758	9.0
139.23134	18.3
140.16989	11.5
141.15158	15.0
143.13077	227.3
144.14381	53.1
145.17627	39.1
146.0204	50.8
147.13213	541.0
148.18417	18.5
152.18491	12.0
153.17041	15.1
154.15013	14.8
155.33884	15.7
156.17543	18.1
157.21265	66.5
158.13513	22.3
159.11195	36.6
160.17326	24.7
161.44122	98.4
162.2632	14.8
163.12914	11.0
164.11444	4.3
165.21025	70.2
167.12535	43.6
168.2813	7.2
169.33505	45.8
170.16669	18.0
171.29193	58.7
172.15598	18.4
173.15089	193.2
174.10649	96.9
175.22609	144.2
176.31543	78.2
177.23143	19.8
178.18484	88.6
179.16446	64.2
180.19234	3.8
181.15762	96.5
182.39136	25.9
183.13779	101.0
184.19312	23.5
185.2012	203.4
186.22467	104.7
187.18135	61.9
188.27264	45.5
189.07957	48.5
190.1819	113.0
191.1245	42.7
192.16119	39.1
193.15979	5.5
195.21848	69.4
196.08679	7.8
197.22913	33.6
198.15036	70.7
199.3661	164.8
200.25031	262.1
201.2074	194.7
202.15857	132.0
203.22353	32.5
204.23206	116.3
205.23042	44.5
206.13278	27.3
207.25441	86.8
208.10635	2.9
209.14865	158.3
210.12543	65.8
211.30453	51.9
212.22032	61.2
213.12718	128.5
214.16589	34.3
215.12616	118.0
216.17232	95.5
217.59554	86.6
218.24139	10.0
219.33279	24.1
221.18555	35.2
222.31842	39.5
223.15952	181.1
224.35223	27.3
225.31253	71.0
226.13757	90.4
227.37918	128.0
228.2197	983.1
229.30197	267.5
230.43849	174.1
231.26898	85.6
232.27545	134.8
233.21161	148.8
234.23087	26.4
235.2494	88.4
236.84892	116.8
238.08057	61.9
239.05174	24.6
240.2157	88.4
241.25836	151.0
242.27119	145.1
243.23215	146.4
244.36752	89.0
245.38892	20.8
246.24792	50.1
247.30606	175.0
248.29721	68.3
249.27802	56.9
250.23364	31.7
251.27048	412.5
252.27606	98.5
253.08621	60.6
254.17215	67.7
255.33759	46.4
256.22025	51.0
257.25143	41.6
258.32196	153.4
259.27332	153.8
260.30457	588.4
261.24103	185.0
262.25565	106.1
263.29465	39.3
264.42322	17.4
265.1347	100.7
266.41919	67.3
267.84671	24.6
268.44806	7.9
269.8606	314.8
270.7457	26.9
271.36804	15.3
272.31195	65.4
273.31879	99.7
274.59348	85.1
275.29056	113.2
276.24838	102.6
277.20926	75.3
278.82571	250.9
279.88715	195.9
281.35953	37.8
282.59338	48.9
283.21408	18.7
284.13513	145.6
285.35861	133.1
286.2692	65.2
287.52319	126.1
288.31384	214.7
289.25168	124.0
290.159	114.2
291.32861	48.0
292.23331	97.7
293.46136	140.9
294.35248	141.3
295.33676	34.0
296.34244	103.8
297.30151	134.1
298.18307	83.5
299.24744	108.8
300.39465	58.8
301.29434	90.3
302.33701	217.9
303.30554	326.1
304.26236	216.4
305.27069	276.4
306.17108	216.3
307.38376	269.6
308.40118	126.0
309.16785	64.7
309.99734	47.4
311.63315	419.2
312.46594	161.1
313.20731	44.9
314.33762	123.6
315.50055	166.7
316.33505	101.2
317.42453	157.3
318.46188	133.6
319.51047	213.5
320.4321	501.5
321.33826	273.8
322.53769	222.9
323.37393	276.8
324.46265	228.8
325.41068	181.3
326.52737	266.3
327.62137	98.3
328.45074	122.0
329.27902	256.0
330.31421	242.2
331.59195	269.6
332.33948	289.7
333.42422	151.0
334.35571	219.1
335.42032	192.8
336.42047	95.3
337.32471	511.0
338.38654	223.9
339.56415	49.4
340.89279	813.0
342.061	259.4
343.40747	209.1
344.34421	97.2
345.33752	150.3
346.35968	446.3
347.28934	784.4
348.33585	470.3
349.27817	248.9
350.38416	331.8
351.28897	253.9
352.44037	391.2
353.28159	152.3
354.41949	248.4
355.59348	239.3
356.29398	91.6
356.99557	246.9
357.97375	334.8
359.30942	303.7
360.29718	413.0
361.12537	374.3
362.05508	250.2
363.00375	255.0
363.89554	512.2
365.02646	293.0
366.13303	155.9
366.78918	221.2
367.40485	266.1
368.63419	376.0
369.32993	290.1
370.58932	152.7
371.48712	184.0
372.37445	231.8
373.33661	792.6
374.44034	405.8
375.31335	492.8
376.41739	497.7
377.599	719.1
378.41254	670.4
379.41513	205.7
380.54352	357.3
381.53348	197.2
382.54303	266.7
383.33865	200.5
384.49567	293.9
385.62726	486.5
386.55811	1004.0
387.41141	335.3
388.31174	196.5
389.34479	490.0
390.46906	642.0
391.30475	275.7
392.47971	465.5
393.57965	312.4
394.58304	402.4
395.60126	123.7
396.55634	281.0
397.49332	410.8
398.53098	207.9
399.54156	453.0
400.36371	148.6
401.46222	427.6
402.57559	358.8
403.47238	384.0
404.39468	271.8
405.24896	258.6
406.01773	85.5
406.66113	1143.0
407.46884	608.9
408.65204	461.0
409.65228	380.9
410.59332	169.2
411.69699	567.5
412.51526	662.5
413.59949	521.2
414.61813	457.6
415.54495	407.9
416.33231	836.0
417.37759	876.3
418.53577	1454.9
419.48895	734.8
420.52081	418.2
421.50272	687.2
422.59036	789.2
423.52011	784.6
424.55759	796.7
425.50516	680.8
426.5741	674.5
427.46677	790.2
428.31366	397.5
429.12668	573.3
430.14221	1159.1
431.09085	2033.3
432.0752	1996.7
433.1149	2623.3
434.1597	1472.8
435.15811	1342.7
435.9632	819.4
437.26099	665.8
438.37473	1957.6
439.47083	3269.0
440.49564	1378.9
441.50348	1467.9
442.60611	1638.2
443.56445	4173.4
444.43799	3262.8
445.43237	2507.2
446.61505	2631.6
447.47086	1827.4
448.95175	4427.5
450.00653	8126.8
450.93021	4015.1
452.13361	5898.4
452.78879	3937.7
453.44043	5733.2
454.65259	1206.5
455.50476	845.1
456.48376	127.2
457.5304	22.9
458.42572	6.7
460.91034	153.1
461.94131	124.2
463.27881	41.1
464.47397	46.2
465.30014	295.3
466.34109	127.6
467.32413	69.1
468.44614	130.9
469.36304	105.9
470.42133	168.8
471.52078	172.1
472.52335	123.0
473.32596	149.3
474.40305	173.6
475.3981	799.1
476.42526	519.5
477.32098	232.6
478.16144	346.8
479.07388	215.8
479.98941	201.0
481.22717	364.1
482.1615	202.4
483.29642	274.6
485.13092	471.1
486.189	396.4
487.33121	750.9
488.54794	624.8
489.4968	720.8
490.42331	271.3
491.4646	176.1
492.8053	313.4
493.61484	245.3
494.58282	210.3
495.60223	495.5
496.48593	368.3
497.41223	673.1
498.44061	383.4
499.16574	178.1
500.32431	224.3
501.03525	434.5
502.1463	186.7
503.49872	313.2
504.20679	324.5
505.14304	294.2
506.1326	473.1
507.0022	182.7
507.91611	164.2
508.90579	402.7
509.80444	175.8
510.93539	467.5
511.97952	306.7
513.66449	1977.6
514.47156	1290.4
515.19995	801.7
516.06085	496.9
517.22931	215.3
518.12854	566.1
519.35028	395.7
520.22375	474.7
520.85321	106.7
521.59442	309.5
522.40515	294.2
523.41803	367.3
524.63483	382.8
525.48322	175.1
526.66437	210.8
527.31659	444.8
528.50226	260.5
529.46283	385.2
530.38007	435.3
531.34845	475.9
532.16229	621.4
532.97479	314.7
534.1059	766.3
535.11456	279.1
536.05426	249.9
536.7605	234.9
537.60498	546.0
538.52545	243.3
539.85767	928.1
541.29492	758.8
542.36194	687.7
543.25146	702.5
544.42206	516.1
545.48383	1025.5
546.41693	532.9
547.29199	1003.0
548.08301	1646.8
549.11774	1492.5
550.44122	363.6
551.71222	820.2
552.64319	404.4
553.69409	596.7
554.78436	404.1
556.30951	389.5
557.24274	125.0
558.2417	419.6
558.89032	44.7
559.52429	232.4
560.54382	1004.5
561.65485	754.9
562.91327	1033.5
564.15594	224.2
564.90039	79.9
565.75	217.8
566.66223	397.1
567.72833	494.1
568.58282	447.4
569.61273	502.3
570.67706	539.5
571.29407	84.8
572.25848	311.1
573.34131	492.3
574.51569	362.2
575.63318	449.1
576.61169	1525.5
577.54602	1947.4
578.52051	1350.6
579.52228	873.8
580.62793	507.4
581.54681	512.3
582.67932	366.9
583.65936	169.9
584.37982	191.8
585.50812	680.2
586.70471	445.8
587.67731	222.0
588.59735	165.2
589.6416	377.0
590.72327	1170.0
591.65454	1375.4
592.59125	860.4
593.57355	290.5
594.47797	975.3
595.49506	410.6
596.66498	351.2
597.61206	251.2
598.68127	643.2
599.65253	413.1
600.98816	282.2
602.31207	653.1
603.40283	463.6
604.5379	376.0
605.56177	319.9
606.46478	297.9
607.52991	289.4
608.70789	336.0
609.72522	372.9
610.56207	575.0
611.54504	406.4
612.60944	243.4
613.50159	231.4
614.61829	411.4
615.54803	300.6
616.55402	312.7
617.58636	414.7
618.61572	624.0
619.52777	790.5
620.4032	166.5
621.49518	123.9
622.62012	190.5
623.70453	152.0
624.61987	205.8
625.63525	312.8
626.68329	381.2
627.59692	308.9
628.51642	207.3
629.40479	242.3
630.71643	128.7
631.65125	295.0
632.47931	179.5
634.24561	2102.9
635.14886	2384.3
636.10669	1155.8
637.27271	194.5
638.48456	220.0
639.47412	476.1
640.55963	1072.5
641.50458	243.2
642.54541	189.1
643.8017	163.7
644.71515	154.3
645.56476	279.3
646.45837	49.8
647.44159	53.3
648.52484	271.1
649.61694	59.5
650.53064	165.5
651.42902	100.4
652.40942	132.0
653.67535	54.1
654.62634	177.6
655.57367	125.6
656.54742	114.7
657.48224	335.7
658.51648	101.9
659.58917	93.9
661.37891	562.3
662.44183	512.4
663.46545	372.1
664.60345	167.8
665.55988	49.0
666.46497	171.4
667.65631	162.4
668.49091	110.3
669.55389	77.0
670.45337	129.5
671.48346	168.8
672.53644	246.3
673.42151	242.0
674.59723	256.7
675.53217	140.7
676.41473	132.2
677.44525	129.8
678.51819	169.0
679.45837	512.0
680.52527	290.6
681.48566	72.8
682.40228	83.2
683.48511	81.1
684.53491	18.3
685.55408	67.7
686.73975	243.9
687.83105	56.0
688.5274	77.6
689.33386	40.7
690.52368	125.1
691.49353	182.3
692.54211	365.5
693.4729	595.3
694.5498	343.2
695.50604	226.8
696.57593	190.6
697.70135	102.2
698.53583	89.5
699.15344	16.3
699.77338	24.5
700.58051	22.0
701.40698	61.7
702.50238	305.5
703.4209	281.9
704.46606	178.1
705.58838	131.3
706.62579	53.7
707.44611	39.7
708.58521	145.2
709.41931	138.2
710.55438	92.9
711.34607	43.1
712.47943	65.4
713.43939	46.6
714.52173	8.5
715.79456	29.4
716.49768	36.2
717.3717	87.8
718.28937	47.2
719.33441	140.7
720.42163	130.5
721.4469	85.7
722.51636	119.1
723.39093	24.8
724.60455	63.0
725.72681	49.6
726.59192	47.5
727.56482	115.7
728.58118	56.2
729.487	21.8
730.6651	75.2
731.44379	98.9
732.41992	71.9
733.56396	104.5
734.71381	110.7
735.49127	145.9
736.28918	80.2
737.47845	67.7
738.50751	84.9
739.52155	24.3
740.49609	30.2
741.62781	89.5
742.50836	67.1
743.52875	126.1
744.37439	67.3
745.43347	29.5
746.55383	143.5
747.5755	153.2
748.47614	124.5
749.44769	177.2
750.52289	379.7
751.5351	272.8
752.52588	80.1
753.52515	146.2
754.56079	117.1
755.58936	82.6
756.43036	55.7
757.39209	175.5
758.51691	74.5
759.39478	116.4
760.52667	43.1
761.43805	50.6
762.61731	109.7
763.55005	53.3
764.47662	77.2
765.62305	51.6
766.64069	31.0
767.54492	26.8
768.74304	33.2
769.66595	42.0
770.54193	47.9
771.61554	26.8
773.06354	29.9
774.52606	135.1
775.46448	293.0
776.37964	124.1
777.57269	215.1
778.58441	42.7
779.69812	137.9
780.71735	72.5
781.54999	59.6
782.89172	28.3
783.66821	26.7
785.06543	45.9
785.69769	18.3
786.49597	20.0
787.70001	34.0
788.54846	15.9
789.54681	28.6
790.58228	56.1
791.59595	74.5
792.59619	44.1
793.60168	183.8
794.4726	12.4
795.65082	29.3
796.56097	43.6
797.93048	19.0
799.90283	10.0
801.63123	33.9
802.909	26.1
804.24017	37.1
805.52124	17.2
806.54706	82.0
807.53308	149.6
808.45062	123.4
809.53479	31.6
810.43054	61.8
811.42145	2.2
812.4729	5.2
814.53253	66.4
815.57983	9.3
816.63336	38.4
817.78943	21.8
818.49963	38.0
819.73352	25.1
820.7135	27.3
821.61676	34.6
822.67786	64.5
823.48407	42.0
824.82776	50.5
825.79431	18.1
828.62787	16.5
831.50922	21.4
832.72058	11.3
833.46686	2.7
834.52142	3.4
835.90521	15.6
836.53564	3.1
838.60706	14.4
839.42499	2.5
842.63269	6.3
844.58789	14.3
847.51361	16.2
849.44653	5.6
850.6109	16.5
851.59619	24.2
852.45294	46.3
853.66577	31.4
854.73267	22.6
855.59198	81.6
857.52692	20.6
862.49756	12.6
863.67529	15.9
864.75885	27.0
865.46429	17.7
866.71155	26.3
867.55518	3.8
868.68201	39.9
869.56543	9.0
871.65802	7.0
873.54053	8.3
875.56305	11.3
876.60626	8.0
878.258	17.1
879.328	4.1
880.36768	20.6
881.4975	6.5
883.25433	19.9
885.61121	5.7
887.62927	30.6
888.52374	20.4
889.68677	4.5
891.6618	12.6
896.02032	2.5
897.55768	17.1
898.40735	3.9
899.87433	6.5
900.56659	18.4
901.73462	16.6
904.46594	2.6
905.65253	16.6
907.99084	6.5
909.46722	24.9
919.00891	7.1
921.44055	18.9
923.50366	6.0
924.79034	15.9
925.83936	8.9
928.58081	2.3
930.5896	6.5
933.44293	22.5
935.56653	5.4
938.67255	5.5
943.9079	5.8
944.53802	4.8
946.54858	4.1
948.3772	23.9
949.58423	14.6
950.57617	44.4
952.89935	12.1
955.41223	1.9
960.65088	4.6
962.74213	5.9
963.64301	44.3
964.6488	8.9
966.65259	4.1
967.7193	8.9
969.7287	51.8
970.55701	7.9
971.44641	14.0
975.4162	39.8
976.5036	11.7
977.60815	48.0
979.65405	20.3
982.33734	10.1
987.58026	18.8
988.84589	6.5
992.49469	21.7
993.54816	49.8
994.53381	35.3
995.58142	9.8
1000.9455	19.1
1002.74048	3.6
1004.59729	26.9
1009.29016	29.5
1011.46783	83.0
1012.88226	14.6
1016.66364	6.4
1017.60754	5.8
1025.66992	11.6
1029.67444	18.5
1035.67737	17.1
1039.24109	19.3
1042.83557	21.6
1043.54395	18.3
1047.52979	5.9
1051.67102	10.3
1056.49524	3.2
1063.53235	4.0
1064.54602	10.6
1066.00891	14.0
1068.73767	12.1
1072.7981	30.5
1073.68188	3.8
1075.81555	4.2
1076.51697	16.7
1078.73181	3.9
1088.59229	5.0
1089.8717	10.4
1090.95557	11.1
1091.56421	7.2
1104.6571	6.3
1106.57678	63.8
1107.72522	37.8
1110.58203	12.1
1122.66943	36.9
1123.67383	20.0
1124.59753	95.2
1125.59277	12.4
1129.88708	13.3
1136.8147	3.7
1156.67078	9.4
1161.57922	7.7
1188.82312	12.0
1205.83032	11.0
1216.84839	16.7
1226.23425	3.2
1392.86914	21.5
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009I6W
PEPMASS=462.256805
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 26.9463) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009I6W
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009I6W
SCANS=2323
ADDUCT=[M+H]+
EXACTMASS=461.249505419922
FORMULA=N/A
SPLASH=splash10-0udj-0023912000-fb99a5d5c133645e373b
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
120.01942	4.7
130.19907	4.6
131.06003	10.9
132.03201	6.8
133.0834	15.6
136.03548	36.3
137.94057	23.5
139.06647	19.3
139.99458	7.2
141.16455	51.4
142.0063	5.4
143.12604	7.4
146.48795	28.8
147.12119	271.6
148.07614	6.5
149.16747	11.0
149.94763	9.2
154.16464	12.1
155.13123	18.4
156.11823	4.3
157.09988	30.5
158.12006	20.6
159.15237	20.1
160.11281	6.2
161.1613	5.2
165.16827	55.1
166.13956	24.3
167.21646	32.5
168.13745	18.6
169.15131	52.6
170.17348	12.7
171.10176	56.2
172.06973	44.1
173.02457	38.0
175.16621	193.9
176.11824	28.4
177.06485	23.3
179.23404	22.6
181.05014	17.7
182.02501	5.9
183.13025	193.2
184.07794	33.1
185.12979	57.4
186.10031	86.6
187.13995	17.1
188.20293	13.3
189.08829	10.1
190.04659	24.0
191.13463	36.2
192.49011	21.8
193.16437	16.7
194.2276	9.5
195.16452	19.2
196.16269	15.2
197.14653	34.9
198.13498	42.7
199.19319	155.5
200.36627	64.2
201.16078	130.1
202.16425	82.3
203.10007	13.1
204.11823	27.5
205.11887	45.8
206.10909	24.8
207.11656	8.0
208.04648	21.1
209.10565	21.4
210.1696	37.8
211.13754	51.4
212.08942	35.5
213.10307	52.0
214.06146	25.2
215.14661	77.8
216.11797	29.6
217.15692	37.3
218.05263	20.2
219.14276	30.4
220.03256	5.1
221.12964	114.5
222.08795	20.3
223.23221	13.0
224.36481	33.1
225.21658	26.7
226.22871	30.7
227.14001	206.5
228.21442	83.6
229.12143	470.0
230.13988	108.3
231.2193	54.9
232.26834	112.5
233.11717	160.7
234.10007	54.8
235.24377	77.6
236.24843	23.8
237.10541	43.8
238.17618	85.1
239.14774	26.2
240.21271	73.6
241.26256	96.6
242.16385	170.9
243.22531	61.7
244.26398	69.3
245.15137	27.7
246.15961	90.6
247.04926	42.8
248.27567	47.2
249.12219	458.9
250.18765	49.8
251.23483	39.9
252.14624	34.3
252.94894	18.4
254.23212	90.3
255.11499	7.9
256.18732	39.1
257.27872	46.2
258.25143	27.4
259.22379	81.1
260.22974	99.0
261.2356	73.3
262.18265	86.0
263.16412	67.0
264.12659	35.3
265.33447	15.4
266.18155	51.4
267.11584	50.2
268.16379	17.1
269.2186	83.0
270.20068	36.2
271.05588	39.7
272.25607	111.0
273.33331	50.2
274.2254	66.4
275.21548	28.4
276.13959	128.8
277.11597	353.9
278.32785	47.2
279.14441	507.1
280.24481	143.4
281.21185	42.5
282.31339	61.9
283.24081	50.0
284.2309	37.0
285.13516	17.5
286.21756	34.5
287.21881	26.4
288.13745	201.2
289.1174	61.2
290.26718	57.6
291.16833	94.5
292.2402	25.8
293.14325	38.2
294.22913	104.1
295.07596	17.7
296.22687	52.0
297.27631	78.4
298.15622	80.1
299.19196	1076.6
300.18207	58.5
301.32999	50.8
302.16132	23.5
303.20554	25.0
304.19019	78.6
305.22177	68.9
306.10922	132.9
307.14706	86.7
308.27573	40.2
309.2243	30.4
310.27209	82.2
311.17667	66.9
312.29843	57.7
313.20209	27.9
314.16595	174.6
315.28427	67.1
316.26755	66.8
317.20914	78.8
318.21902	68.4
319.31717	76.2
320.31277	102.7
321.15909	36.2
322.23111	88.0
323.12717	47.0
324.04486	43.2
325.07025	55.7
325.98965	63.8
327.19382	60.0
328.42081	52.1
329.29044	92.6
330.61841	91.8
331.29898	67.9
332.33908	88.5
333.26794	63.9
334.29047	131.4
335.24478	122.6
336.16797	57.7
337.14417	8.3
338.25137	39.9
339.04239	40.6
340.13562	19.8
341.17484	67.7
342.242	97.4
343.20816	92.1
344.39352	178.8
345.203	172.2
346.16101	107.1
347.29031	87.7
348.28448	495.2
349.16837	1021.4
350.24008	95.7
351.17111	171.9
352.28372	67.3
353.52814	58.9
355.16541	93.7
355.97202	41.2
356.61288	11.7
357.7811	117.4
358.92621	71.3
360.08038	137.5
361.19641	292.5
362.07022	119.4
363.03418	171.3
364.11008	112.9
365.00839	87.0
366.03415	47.8
367.00684	188.2
367.96756	76.2
368.97452	64.9
369.86212	48.8
370.63937	26.6
371.42606	88.3
372.12976	146.0
373.22983	150.7
374.14389	109.9
375.11798	134.1
376.28809	562.7
377.24066	228.2
378.302	57.1
379.26129	161.5
380.40948	143.5
381.35287	139.5
382.53897	66.2
383.38229	118.3
384.47366	50.4
385.33499	88.2
386.18106	61.8
387.3941	209.6
388.33832	284.2
389.25262	146.8
390.21365	130.3
391.22107	126.5
392.24954	134.9
393.40149	103.4
394.34369	151.7
395.39423	127.7
396.38904	182.0
397.53036	288.5
398.34631	176.0
399.2218	70.6
400.30908	262.4
401.12106	191.5
402.3363	409.6
403.44824	401.5
404.27792	186.4
405.17728	210.8
405.85898	14.1
406.56332	114.0
407.34366	57.0
408.40649	113.6
409.45206	181.1
410.80051	231.4
412.08444	188.1
413.03696	108.9
414.43802	112.2
415.24994	203.4
416.45999	573.9
417.34714	1166.4
418.31827	425.5
419.33475	327.7
420.4726	264.6
421.28741	308.1
422.26651	34.7
423.25085	93.4
424.40045	287.5
425.35574	374.1
426.36349	324.7
427.23328	348.3
428.38019	119.0
429.41324	152.9
430.5014	259.0
431.38583	354.9
432.34085	525.3
433.31665	633.0
434.29086	2361.3
435.24863	1113.5
436.14359	180.0
437.20319	119.8
437.91992	123.4
438.99899	548.1
439.96042	1188.5
440.89432	664.9
441.83749	217.7
443.13779	1053.4
444.07401	2519.6
445.10358	2282.3
446.32965	433.4
446.97751	343.9
447.58511	325.7
448.36487	450.1
449.41595	274.2
450.48398	218.7
451.57904	402.4
452.54349	3092.6
453.4118	3972.6
454.31464	685.4
455.20312	190.3
455.87714	114.1
457.20099	3.3
460.61151	16.1
461.68756	226.8
462.77798	226.1
463.81381	48.2
465.07721	11.1
466.1926	4.0
467.30951	7.6
468.28833	14.6
469.36087	6.6
470.24146	30.2
471.27963	86.0
472.39801	88.1
473.30386	42.6
474.33487	43.1
475.37137	18.3
476.47852	125.9
477.32285	44.2
478.14096	104.0
480.30283	64.7
481.48099	48.1
482.21716	14.3
483.46393	39.8
484.40903	18.1
485.40958	79.3
486.38705	15.7
487.35825	37.8
488.19446	72.2
489.40643	130.6
490.33392	73.0
491.26501	12.7
492.3916	51.6
493.52304	32.0
494.31625	70.5
495.17761	20.0
496.29926	31.2
497.31665	43.0
498.34497	106.5
499.49039	75.7
500.28638	5.5
501.3905	71.1
502.28012	54.6
503.3869	83.4
504.33844	36.9
505.12119	45.7
506.56165	93.8
507.43115	65.4
508.36163	115.1
509.57428	47.9
510.44318	21.2
511.4462	59.6
512.41229	19.3
514.23993	22.7
515.50983	108.6
516.49677	47.6
517.62793	49.6
518.61737	16.6
519.4151	14.7
520.25842	30.3
521.31744	55.7
522.32788	56.3
523.29443	9.4
524.28064	4.3
525.32166	13.8
526.17242	13.2
527.39899	98.7
528.24841	2.9
529.41333	90.3
530.28088	9.7
531.43219	35.4
532.35406	64.4
533.48981	16.6
534.52625	38.7
535.20093	59.0
536.86969	34.9
537.52789	26.7
538.4928	71.2
539.40363	8.8
540.32043	72.8
541.81781	68.9
542.60852	2.2
544.16693	107.5
545.23956	81.1
546.58307	82.0
547.33337	11.0
548.41541	573.0
549.37921	163.3
550.45135	26.9
551.34039	34.1
552.33813	67.0
553.32385	29.6
554.34174	63.4
555.36371	29.7
556.44727	16.7
557.37506	29.4
558.18097	44.6
559.52844	13.5
560.59119	58.6
561.42578	157.5
562.49194	104.1
563.38202	109.5
564.40613	49.8
565.34265	65.2
566.3374	40.2
567.4057	67.3
568.33636	19.9
569.3443	77.5
570.43341	84.0
571.3689	57.8
572.49695	22.6
573.43964	6.9
574.28876	22.3
575.55054	22.4
576.38647	50.1
577.36261	39.9
578.40253	29.4
579.50464	97.9
580.37646	19.7
581.21924	4.8
582.28375	28.1
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585.01031	20.7
586.43964	67.2
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588.44897	21.8
589.8728	6.0
590.56775	30.7
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592.33185	25.6
593.43103	74.3
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602.45868	38.6
603.62921	47.8
604.37958	10.5
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607.22107	15.6
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609.66626	77.8
610.68475	19.2
611.50238	27.2
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613.44958	45.4
614.30792	46.9
615.53796	8.4
616.54657	36.4
617.45953	38.2
618.53644	151.9
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620.42065	25.6
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622.41882	43.3
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627.43787	102.1
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637.56659	46.5
638.30273	11.5
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640.27899	41.2
641.26892	12.9
642.50476	114.6
643.29474	86.3
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648.30334	49.9
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650.39832	45.5
651.30701	28.3
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654.41394	28.8
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657.24969	68.1
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660.44751	99.6
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662.39734	107.0
663.28937	122.0
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677.42096	19.8
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680.45367	34.3
681.4848	31.1
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683.46069	68.9
684.49402	104.3
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686.39655	69.7
687.30145	49.1
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689.31714	44.9
690.5061	38.8
691.38739	34.3
692.40253	62.6
693.63495	28.3
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732.39099	38.3
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744.57605	9.4
745.46832	26.9
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752.4693	47.5
753.37726	26.3
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756.52344	30.2
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759.4668	29.4
760.76208	31.1
761.50507	26.6
763.40155	5.7
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765.45654	41.0
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768.46857	5.6
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772.51453	4.5
773.37903	19.7
774.56281	23.3
775.52838	364.4
776.4314	459.9
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778.48956	116.7
779.50293	48.1
780.50153	11.5
785.44049	15.5
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791.56842	44.2
792.54443	88.1
793.26453	138.0
794.41528	42.1
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803.9776	5.5
805.00189	6.0
807.36877	45.2
808.51337	51.5
809.50287	46.4
810.52899	190.5
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812.40259	5.7
818.57837	13.5
821.43512	2.9
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825.43829	5.3
827.45752	21.8
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830.23871	3.6
834.65344	5.3
835.61267	8.3
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838.66443	3.7
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849.73737	2.4
850.62122	36.2
853.57251	9.7
855.61499	6.3
856.64795	2.6
857.51672	4.8
863.53394	5.0
866.25848	8.0
870.4198	17.8
881.45801	37.6
887.24585	8.4
899.68878	81.1
900.7995	34.4
901.62402	31.4
902.52789	7.0
903.54407	27.3
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009I6X
PEPMASS=462.29587
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=33.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 26.9854; sirius atomic difference: -6C, -3H, 5N, 2O; buddy atomic difference: -1C, -3H, 3N) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009I6X
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009I6X
SCANS=2324
ADDUCT=[M+H]+
EXACTMASS=461.28857041
FORMULA=N/A
SPLASH=splash10-03di-0542900000-6f76ba0a1a7fda669cbb
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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466.13516	14.0
466.23672	25.0
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467.18777	15.0
477.30032	18.0
492.23642	20.0
539.07983	12.0
598.31281	23.0
693.49371	31.0
693.76691	11.0
695.22705	18.0
826.57977	26.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009I6Y
PEPMASS=462.301918
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=33.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 26.9914; sirius atomic difference: -1C, -3H, 3N) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009I6Y
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009I6Y
SCANS=2325
ADDUCT=[M+H]+
EXACTMASS=461.29461759
FORMULA=N/A
SPLASH=splash10-03di-0443900000-9c809add4357750de712
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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704.4679	11.0
726.41718	19.0
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883.4856	27.0
1294.49341	12.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009I6Z
PEPMASS=462.399109
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 27.0886; sirius atomic difference: 3C, 9H, 1N, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009I6Z
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009I6Z
SCANS=2326
ADDUCT=[M+H]+
EXACTMASS=461.39180889
FORMULA=N/A
SPLASH=splash10-004l-1951800000-f4aaff3087f485365416
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009I70
PEPMASS=463.129337
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=33.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 27.8188) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009I70
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009I70
SCANS=2327
ADDUCT=[M+H]+
EXACTMASS=462.12203738
FORMULA=N/A
SPLASH=splash10-0231-0394600000-4081e341c285cdf67d06
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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2003.5144	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009I71
PEPMASS=463.129333
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=33.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 27.8188) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009I71
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009I71
SCANS=2328
ADDUCT=[M+H]+
EXACTMASS=462.12203298
FORMULA=N/A
SPLASH=splash10-0303-0474900000-9b4dffc184cd15ab675c
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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453.51718	23.4
454.98578	14.3
457.69342	18.1
462.64157	18.6
463.65744	48.5
464.43143	25.1
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009I74
PEPMASS=463.306789
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 27.9963; sirius atomic difference: 1C, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009I74
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009I74
SCANS=2331
ADDUCT=[M+H]+
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FORMULA=N/A
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MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive HF
IONIZATION=ESI
CHROMATOGRAPHY=LC
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373.3103	3299.8
375.3288	12142.9
377.30142	3228.4
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421.33426	14316.4
463.30219	30846.2
464.30518	11704.1
464.98358	4069.3
465.32245	16443.5
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009I75
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 27.9981; sirius atomic difference: 1C, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009I75
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009I75
SCANS=2332
ADDUCT=[M+H]+
EXACTMASS=462.301253932005
FORMULA=N/A
SPLASH=splash10-03dj-1000900000-7bf93a385a942e22444f
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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383.29642	6180.5
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445.2977	72614.8
445.3476	1374.1
462.33698	1684.3
463.09656	2112.0
463.29669	59926.8
463.35229	18700.7
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009I76
PEPMASS=463.320094
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=33.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 28.0096; buddy atomic difference: 5C, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009I76
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009I76
SCANS=2333
ADDUCT=[M+H]+
EXACTMASS=462.31279375
FORMULA=N/A
SPLASH=splash10-03dl-0553900000-4fad7211609f4b83282a
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009I77
PEPMASS=463.320526
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=33.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 28.01; buddy atomic difference: 5C, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009I77
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009I77
SCANS=2334
ADDUCT=[M+H]+
EXACTMASS=462.31322571
FORMULA=N/A
SPLASH=splash10-03di-0343900000-d2ebdf1e0bf469aea827
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009I78
PEPMASS=463.320786
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=33.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 28.0103; sirius atomic difference: -3C, 4H, 2N, 1S; buddy atomic difference: 5C, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009I78
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009I78
SCANS=2335
ADDUCT=[M+H]+
EXACTMASS=462.31348598
FORMULA=N/A
SPLASH=splash10-03di-0343900000-fbae8a1d411e98cea12c
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009I79
PEPMASS=463.321902
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=33.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 28.0114; sirius atomic difference: -3C, 4H, 2N, 1S; buddy atomic difference: 5C, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009I79
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009I79
SCANS=2336
ADDUCT=[M+H]+
EXACTMASS=462.31460234
FORMULA=N/A
SPLASH=splash10-03xr-0454900000-4d338789a4b1ca5d7900
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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1865.3031	20.0
1900.29041	20.0
1903.57629	20.0
1921.95642	20.0
1961.25256	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009I7A
PEPMASS=463.336151
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 28.0257; sirius atomic difference: 2C, 4H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009I7A
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009I7A
SCANS=2337
ADDUCT=[M+H]+
EXACTMASS=462.32885112
FORMULA=N/A
SPLASH=splash10-001i-5922200000-76ae1623e1550ff435b7
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
55.05328	90.0
57.07064	80.0
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69.06925	113.0
79.05264	40.0
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283.17627	55.0
299.22067	29.0
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319.19086	35.0
329.28409	31.0
335.21576	28.0
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351.12567	31.0
385.31497	50.0
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427.32938	42.0
435.34244	57.0
436.35223	23.0
440.14587	25.0
445.32208	33.0
461.34369	23.0
462.31757	22.0
463.33533	38.0
464.32309	22.0
465.37827	30.0
1003.03326	74.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009I7B
PEPMASS=463.338867
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 28.0284; sirius atomic difference: 2C, 4H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009I7B
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009I7B
SCANS=2338
ADDUCT=[M+H]+
EXACTMASS=462.33156719
FORMULA=N/A
SPLASH=splash10-00kr-4922200000-0b72e533fa2c75b961fe
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
45.03549	51.0
57.06924	26.0
69.04447	35.0
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73.02828	31.0
81.03187	27.0
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100.74092	39.0
109.06367	37.0
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111.11676	74.0
124.28921	49.0
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137.06029	79.0
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140.04677	51.0
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153.09027	40.0
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163.03664	65.0
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177.10515	23.0
180.06262	69.0
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192.10872	27.0
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194.97586	31.0
205.12411	30.0
209.07651	22.0
211.13226	25.0
237.11435	70.0
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252.12904	29.0
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277.14868	43.0
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293.18176	36.0
301.18213	20.0
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319.18353	60.0
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345.24915	42.0
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363.25476	20.0
399.33594	37.0
400.3201	28.0
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435.33499	72.0
447.33514	33.0
461.4512	31.0
463.3418	81.0
464.30582	39.0
465.32175	35.0
629.18091	42.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009I7C
PEPMASS=463.339478
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 28.029; sirius atomic difference: 2C, 4H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009I7C
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009I7C
SCANS=2339
ADDUCT=[M+H]+
EXACTMASS=462.33217754
FORMULA=N/A
SPLASH=splash10-001r-4931300000-449d10764492b46b100c
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
45.03316	41.0
45.49568	43.0
55.05417	54.0
57.07193	33.0
62.14204	36.0
69.0696	115.0
71.08369	34.0
83.05039	39.0
83.08443	117.0
89.81574	38.0
95.08852	21.0
96.05628	37.0
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123.11687	33.0
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147.04071	46.0
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159.08046	25.0
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207.20876	35.0
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212.07712	35.0
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221.13472	33.0
221.15225	68.0
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235.2065	32.0
241.14117	31.0
250.15334	31.0
251.12849	45.0
253.14297	33.0
259.16727	34.0
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265.1387	22.0
273.14328	36.0
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293.17798	37.0
319.19986	27.0
319.29099	24.0
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369.47092	21.0
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427.32736	26.0
435.3371	148.0
445.32761	33.0
447.32773	25.0
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461.43011	24.0
462.33405	31.0
463.33972	111.0
464.3562	40.0
465.41891	25.0
934.05127	24.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009I7D
PEPMASS=463.339508
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 28.029; sirius atomic difference: 2C, 4H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009I7D
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009I7D
SCANS=2340
ADDUCT=[M+H]+
EXACTMASS=462.33220806
FORMULA=N/A
SPLASH=splash10-001i-3921100000-1dbffc22dce4a75f04cf
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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55.05359	150.0
57.03413	46.0
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115.07348	44.0
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122.97001	49.0
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125.13074	127.0
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133.09952	31.0
135.04178	34.0
136.05431	28.0
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465.37189	25.0
468.60791	35.0
797.73846	46.0
824.95654	41.0
989.32562	51.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009I7E
PEPMASS=463.340302
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 28.0298; sirius atomic difference: 2C, 4H; buddy atomic difference: 2C, 4H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009I7E
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009I7E
SCANS=2341
ADDUCT=[M+H]+
EXACTMASS=462.33300151
FORMULA=N/A
SPLASH=splash10-001i-4932100000-e4783b8af403702e92c4
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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207.06288	41.0
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283.15826	29.0
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345.27194	27.0
346.24237	50.0
347.29144	40.0
348.30914	29.0
349.23126	26.0
349.25095	34.0
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365.30377	29.0
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418.32452	21.0
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427.32397	32.0
433.32697	23.0
435.34641	72.0
445.33044	118.0
446.33081	51.0
453.15121	31.0
461.32629	29.0
461.37848	23.0
462.39722	43.0
462.97	32.0
463.34143	77.0
464.34839	44.0
465.22501	27.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009I7F
PEPMASS=463.34038
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=33.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 28.0299; sirius atomic difference: -2C, 6N, -2O; buddy atomic difference: 2C, 4H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009I7F
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009I7F
SCANS=2342
ADDUCT=[M+H]+
EXACTMASS=462.3330798
FORMULA=N/A
SPLASH=splash10-03di-0466900000-cbc7e32b6474491e3ddc
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
81.07256	65.0
85.06512	37.0
85.08658	15.0
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119.08335	19.0
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123.08047	56.0
127.14802	23.0
129.07318	22.0
131.0849	26.0
132.10341	22.0
133.10281	41.0
134.10242	58.0
137.09619	23.0
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145.09898	20.0
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149.09543	22.0
153.11926	20.0
160.02655	23.0
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162.09583	30.0
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170.50941	14.0
177.11298	12.0
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209.15192	23.0
211.14519	24.0
213.02301	33.0
217.1266	27.0
219.2029	26.0
222.16603	26.0
223.06674	28.0
223.16801	95.0
225.07881	27.0
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232.0752	20.0
232.17113	17.0
233.11475	38.0
234.15656	24.0
235.06416	16.0
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288.20557	20.0
288.25073	21.0
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345.24741	22.0
345.2793	31.0
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373.54248	34.0
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447.3432	53.0
448.30249	28.0
448.34415	27.0
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459.43051	13.0
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461.24286	18.0
461.28229	17.0
461.327	268.0
461.47476	14.0
461.69388	13.0
461.99118	11.0
462.32675	98.0
463.29919	24.0
463.3457	202.0
463.47354	14.0
463.51379	16.0
463.73663	16.0
464.1713	13.0
464.29404	29.0
464.33438	29.0
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465.19968	21.0
465.29495	17.0
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466.33252	163.0
467.24808	17.0
467.29108	20.0
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468.29434	15.0
480.22229	29.0
491.22177	21.0
492.13892	19.0
538.38483	28.0
657.35352	14.0
806.11261	17.0
817.4364	11.0
914.49847	14.0
953.87128	14.0
987.11334	14.0
1955.94409	14.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009I7G
PEPMASS=463.340576
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 28.0301; sirius atomic difference: 2C, 4H; buddy atomic difference: 2C, 4H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009I7G
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009I7G
SCANS=2343
ADDUCT=[M+H]+
EXACTMASS=462.33327617
FORMULA=N/A
SPLASH=splash10-0089-3911100000-b415fe9dbddd28bfdc44
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
46.2104	33.0
55.05461	130.0
56.82886	45.0
57.03498	33.0
57.06873	145.0
66.34807	40.0
68.32464	54.0
69.07072	232.0
71.08637	146.0
73.02768	40.0
73.06585	38.0
76.89664	22.0
77.03886	58.0
77.79529	42.0
78.19318	25.0
81.06926	87.0
83.01459	47.0
83.08555	186.0
84.08954	40.0
84.88963	39.0
85.06474	43.0
85.10099	96.0
89.05795	34.0
90.04218	39.0
91.1636	39.0
93.07147	69.0
95.04751	36.0
95.08515	76.0
95.20016	33.0
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96.04192	22.0
97.10202	342.0
99.00581	44.0
99.04228	160.0
103.23831	23.0
105.06973	40.0
105.30653	28.0
108.82421	21.0
109.02782	74.0
109.10045	195.0
111.04447	91.0
111.11764	102.0
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115.00319	30.0
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117.07004	35.0
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307.08762	24.0
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319.194	26.0
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331.29019	28.0
335.21802	60.0
336.22272	43.0
345.2854	37.0
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356.26492	28.0
357.24069	39.0
365.30228	34.0
372.25	37.0
373.04974	33.0
381.3204	35.0
383.33356	35.0
391.28787	42.0
397.31241	30.0
399.32602	27.0
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427.3204	92.0
435.34851	130.0
436.34567	48.0
437.34702	37.0
443.28201	23.0
443.3176	44.0
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445.33078	112.0
446.32153	31.0
461.29883	34.0
463.33905	57.0
464.34122	41.0
464.39572	22.0
465.35492	23.0
483.40048	32.0
867.10663	34.0
971.97278	67.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009I7H
PEPMASS=463.340942
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 28.0304; buddy atomic difference: 2C, 4H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009I7H
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009I7H
SCANS=2344
ADDUCT=[M+H]+
EXACTMASS=462.33364238
FORMULA=N/A
SPLASH=splash10-008i-2931200000-f5b37242cc18e39e1f8b
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
51.3924	47.0
55.05346	41.0
57.06955	98.0
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69.06967	42.0
81.07339	38.0
83.08527	53.0
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105.06932	58.0
107.08435	44.0
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111.11374	26.0
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117.06788	45.0
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125.05996	48.0
125.13691	22.0
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142.05789	40.0
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145.103	51.0
148.12019	53.0
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153.0537	76.0
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185.0984	44.0
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204.11188	58.0
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223.104	20.0
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230.13208	31.0
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245.1541	30.0
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263.27133	41.0
272.15005	29.0
284.1756	25.0
291.20261	35.0
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364.25562	21.0
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373.27542	44.0
403.32971	20.0
409.31613	46.0
421.33957	27.0
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427.341	23.0
435.34943	97.0
436.35297	36.0
445.32959	25.0
461.32007	33.0
461.36728	47.0
462.37234	24.0
463.33157	22.0
463.37225	29.0
465.2934	22.0
804.81067	23.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009I7I
PEPMASS=463.341003
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 28.0305; sirius atomic difference: 2C, 4H; buddy atomic difference: 2C, 4H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009I7I
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009I7I
SCANS=2345
ADDUCT=[M+H]+
EXACTMASS=462.33370342
FORMULA=N/A
SPLASH=splash10-0f8i-3932100000-4d1a9cbe7fe022d8616a
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
52.01008	42.0
53.44831	58.0
55.05509	188.0
56.29557	42.0
57.07029	218.0
57.80893	24.0
60.01194	48.0
69.07009	478.0
71.04771	36.0
71.09076	41.0
72.358	40.0
78.47395	64.0
81.06987	180.0
82.03783	65.0
82.43658	28.0
83.04924	51.0
83.08539	273.0
83.10998	42.0
87.0457	34.0
89.05961	31.0
91.05323	36.0
92.49758	48.0
93.06869	58.0
95.08602	97.0
95.30521	20.0
97.06323	51.0
97.09947	357.0
97.17645	28.0
98.10415	79.0
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466.44608	26.0
933.4375	44.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009I7J
PEPMASS=463.34104
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=33.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 28.0305; sirius atomic difference: 2C, 4H; buddy atomic difference: 2C, 4H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009I7J
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009I7J
SCANS=2346
ADDUCT=[M+H]+
EXACTMASS=462.33373963
FORMULA=N/A
SPLASH=splash10-03di-0743900000-40846ed8f0ffa518e3b7
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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505.33075	23.0
543.27362	17.0
596.35504	19.0
641.45245	27.0
904.57623	19.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009I7K
PEPMASS=463.341278
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 28.0308; sirius atomic difference: 2C, 4H; buddy atomic difference: 2C, 4H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009I7K
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009I7K
SCANS=2347
ADDUCT=[M+H]+
EXACTMASS=462.33397808
FORMULA=N/A
SPLASH=splash10-001r-3931100000-7804c4ee4135e2e0efd1
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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465.427	27.0
809.24902	53.0
955.21484	39.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009I7L
PEPMASS=463.341297
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=33.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 28.0308; sirius atomic difference: -2C, 6N, -2O; buddy atomic difference: 2C, 4H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009I7L
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009I7L
SCANS=2348
ADDUCT=[M+H]+
EXACTMASS=462.33399663
FORMULA=N/A
SPLASH=splash10-03di-0666900000-cf8d5551c2b528d47ec2
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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284.2041	13.0
284.2428	26.0
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288.68634	45.0
292.28043	36.0
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294.24646	18.0
297.1373	21.0
298.24741	20.0
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302.23566	38.0
303.1749	22.0
303.2261	25.0
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325.11111	25.0
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337.27924	58.0
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357.30307	20.0
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364.27039	21.0
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365.30307	33.0
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425.24115	20.0
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431.26886	26.0
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443.31485	69.0
444.31351	19.0
445.28958	11.0
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446.33588	21.0
447.30298	22.0
447.32996	31.0
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460.31345	48.0
460.37015	26.0
461.26764	23.0
461.32703	83.0
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461.70901	21.0
462.2265	25.0
462.26642	43.0
462.32663	70.0
462.39792	17.0
463.30145	65.0
463.36554	65.0
463.78531	35.0
463.81241	30.0
464.09003	15.0
464.14716	12.0
464.31616	129.0
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465.23804	14.0
465.29086	47.0
465.31741	74.0
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466.25531	44.0
466.31024	20.0
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478.3251	21.0
481.20236	19.0
495.23441	15.0
590.60919	28.0
627.32135	16.0
658.43469	12.0
671.41016	14.0
676.33557	17.0
683.43579	24.0
738.52887	22.0
777.4491	24.0
778.42657	14.0
780.48859	19.0
885.55914	14.0
1749.38855	30.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009I7M
PEPMASS=463.341461
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 28.031; sirius atomic difference: 2C, 4H; buddy atomic difference: 2C, 4H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009I7M
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009I7M
SCANS=2349
ADDUCT=[M+H]+
EXACTMASS=462.33416118
FORMULA=N/A
SPLASH=splash10-001r-3921100000-0f16e94b7f48bd997912
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
53.73437	43.0
55.01025	45.0
55.05415	139.0
57.06997	102.0
60.86757	29.0
63.17072	20.0
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68.99761	30.0
69.04398	49.0
69.07038	440.0
71.08553	235.0
76.03025	35.0
77.06084	40.0
79.05459	36.0
81.07053	161.0
83.08549	94.0
84.08697	40.0
89.06043	51.0
91.05332	42.0
93.06859	82.0
95.08427	118.0
97.06387	38.0
97.10074	228.0
97.77079	41.0
99.008	111.0
99.04437	63.0
107.08687	48.0
108.05775	45.0
109.1026	67.0
110.10348	36.0
110.5406	32.0
111.11339	64.0
112.04623	48.0
113.13335	27.0
115.0171	41.0
118.32695	35.0
121.02766	24.0
121.06328	79.0
121.10072	37.0
123.05217	65.0
123.07873	51.0
123.11782	48.0
125.05879	30.0
125.13351	97.0
127.03693	42.0
129.05362	28.0
130.08113	52.0
131.08417	53.0
132.85591	43.0
133.06546	51.0
135.04369	76.0
135.08095	61.0
136.045	29.0
137.05876	50.0
137.0979	53.0
138.04933	54.0
139.0174	49.0
139.03827	512.0
139.06801	28.0
139.14764	56.0
140.15527	35.0
141.05231	49.0
143.0672	21.0
143.1102	31.0
146.10417	22.0
147.11436	91.0
149.06012	107.0
149.10344	55.0
150.09271	48.0
153.05341	362.0
153.16353	33.0
155.06976	34.0
157.04996	38.0
161.06671	41.0
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163.03949	83.0
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165.05147	125.0
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183.05843	74.0
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188.87622	28.0
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193.08784	70.0
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199.064	40.0
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203.13997	33.0
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208.52504	25.0
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215.14539	44.0
219.17398	27.0
220.147	39.0
223.09572	87.0
224.3506	26.0
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233.12263	31.0
235.10466	35.0
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251.19261	43.0
252.13065	68.0
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263.12378	44.0
263.27151	37.0
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276.17343	27.0
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287.05869	28.0
290.18393	35.0
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293.17136	85.0
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305.20496	42.0
307.18405	63.0
319.19107	41.0
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322.21164	39.0
323.08627	21.0
328.27396	29.0
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335.21835	149.0
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336.21777	22.0
343.26471	35.0
347.29001	26.0
349.24185	29.0
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355.26712	25.0
363.25644	70.0
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367.293	41.0
383.32443	36.0
385.31772	33.0
389.26428	56.0
392.33664	25.0
403.32941	36.0
408.28613	26.0
417.33502	111.0
418.34073	43.0
424.05719	43.0
425.62189	37.0
427.31683	41.0
435.34637	151.0
435.73077	27.0
436.34857	25.0
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445.32971	123.0
446.32944	25.0
446.36163	45.0
458.16534	20.0
460.17807	29.0
463.34375	127.0
464.35104	58.0
465.38101	57.0
706.42749	23.0
832.18439	37.0
852.08319	36.0
892.42609	64.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009I7N
PEPMASS=463.341675
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 28.0312; sirius atomic difference: 2C, 4H; buddy atomic difference: 2C, 4H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009I7N
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009I7N
SCANS=2350
ADDUCT=[M+H]+
EXACTMASS=462.3343748
FORMULA=N/A
SPLASH=splash10-01x0-3931100000-76672dea5b70e0256a3a
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
55.05606	53.0
69.06769	46.0
73.02884	58.0
81.07105	78.0
83.04941	39.0
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85.06448	49.0
93.07804	36.0
95.0827	42.0
97.1018	40.0
99.04269	36.0
103.18367	30.0
107.08323	34.0
111.11739	49.0
114.11621	29.0
123.04707	41.0
125.13666	36.0
127.03893	30.0
130.08691	39.0
135.07864	40.0
135.11246	41.0
137.09843	49.0
139.03755	117.0
139.14832	36.0
146.10214	38.0
151.07419	27.0
153.05441	76.0
153.08859	21.0
154.05864	34.0
161.09187	51.0
164.97601	60.0
169.04839	33.0
171.1149	42.0
171.9662	49.0
172.12949	20.0
181.04945	178.0
181.19701	21.0
182.05319	36.0
187.06364	22.0
187.11496	33.0
193.12416	22.0
195.06363	23.0
219.1073	28.0
223.09651	80.0
232.10622	38.0
233.14647	36.0
237.15044	35.0
247.13127	25.0
248.0956	32.0
250.11444	41.0
263.13147	23.0
265.15631	27.0
279.1629	65.0
283.16919	29.0
293.17914	35.0
321.1456	29.0
321.21106	25.0
329.28281	28.0
344.04196	30.0
347.29697	26.0
363.2446	29.0
364.26379	24.0
366.40958	20.0
383.34219	30.0
385.30908	29.0
427.32672	23.0
436.38513	25.0
445.33411	60.0
463.34988	95.0
465.36047	39.0
465.38849	33.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009I7O
PEPMASS=463.341644
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 28.0311; sirius atomic difference: -2C, 6N, -2O; buddy atomic difference: 2C, 4H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009I7O
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009I7O
SCANS=2351
ADDUCT=[M+H]+
EXACTMASS=462.334344287109
FORMULA=N/A
SPLASH=splash10-0092-2965400000-9f2ec8b3bf4836e62f3a
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
74.25324	0.0
74.25385	0.0
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79.05066	0.0
79.05132	0.0
79.05199	0.0
79.05466	1384.0
79.05724	0.0
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79.05856	0.0
81.06499	0.0
81.06569	0.0
81.06638	0.0
81.06984	11947.0
81.07401	0.0
81.0747	0.0
81.07539	0.0
83.08051	0.0
83.08123	0.0
83.08195	0.0
83.08554	12042.4
83.09054	0.0
83.09126	0.0
83.09197	0.0
85.09607	0.0
85.09682	0.0
85.09756	0.0
85.10203	4441.9
85.10572	0.0
85.10646	0.0
85.10721	0.0
88.01491	0.0
88.01569	0.0
88.01647	0.0
88.01961	928.5
88.02183	0.0
88.02261	0.0
88.0234	0.0
89.05386	0.0
89.05466	0.0
89.05546	0.0
89.05625	0.0
89.05944	12537.2
89.06511	0.0
89.0659	0.0
89.0667	0.0
89.0675	0.0
90.45981	0.0
90.46062	0.0
90.46144	0.0
90.46471	981.1
90.46736	0.0
90.46818	0.0
90.46899	0.0
91.05132	0.0
91.05214	0.0
91.05296	0.0
91.05379	0.0
91.05791	13908.7
91.06345	0.0
91.06427	0.0
91.06509	0.0
91.92261	0.0
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91.92428	0.0
91.92512	0.0
91.92595	0.0
91.92679	0.0
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91.93017	0.0
91.931	0.0
91.93184	0.0
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93.06424	0.0
93.06509	0.0
93.06594	0.0
93.0668	0.0
93.07105	6545.3
93.07529	0.0
93.07614	0.0
93.077	0.0
94.61536	0.0
94.61624	0.0
94.61711	0.0
94.62061	1067.4
94.62409	0.0
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94.62584	0.0
95.07974	0.0
95.08062	0.0
95.0815	0.0
95.08237	0.0
95.08678	11493.2
95.09208	0.0
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97.05981	0.0
97.06072	0.0
97.06163	0.0
97.06616	1691.0
97.06878	0.0
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97.096	0.0
97.09691	0.0
97.10144	9679.8
97.10698	0.0
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104.3446	0.0
104.34561	0.0
104.34663	0.0
104.35067	1227.1
104.35476	0.0
104.35577	0.0
104.35678	0.0
105.06313	0.0
105.06416	0.0
105.06518	0.0
105.0713	5114.2
105.07516	0.0
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107.0415	0.0
107.04254	0.0
107.04359	0.0
107.04884	16971.2
107.05644	0.0
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107.07956	0.0
107.08061	0.0
107.08587	12514.2
107.0932	0.0
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107.09531	0.0
109.09506	0.0
109.09614	0.0
109.09722	0.0
109.10262	9242.7
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111.11022	0.0
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111.118	2517.7
111.12359	0.0
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113.75618	0.0
113.75733	0.0
113.76193	1033.4
113.76651	0.0
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117.06273	0.0
117.06393	0.0
117.06513	0.0
117.06994	1313.6
117.076	0.0
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117.0784	0.0
119.07054	0.0
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119.07301	0.0
119.07793	1265.4
119.08656	4836.6
119.09271	0.0
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121.06592	2046.2
121.07224	0.0
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123.08208	1357.1
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125.06017	2657.9
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136.99202	0.0
136.99355	0.0
136.99506	0.0
137.00114	1403.6
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137.12747	0.0
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140.98914	0.0
140.99548	1304.8
141.00012	0.0
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143.05841	0.0
143.06003	0.0
143.06165	0.0
143.06976	25036.1
143.0878	1772.5
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009I7P
PEPMASS=463.341705
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 28.0312; sirius atomic difference: -2C, 1B, 3N; buddy atomic difference: 2C, 4H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009I7P
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009I7P
SCANS=2352
ADDUCT=[M+H]+
EXACTMASS=462.33440532
FORMULA=N/A
SPLASH=splash10-001i-4932100000-fa28f4345b395b7bd6fb
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
45.50141	27.0
55.05381	88.0
57.07056	57.0
65.74084	50.0
69.06972	160.0
71.0862	38.0
80.08527	27.0
83.01213	24.0
83.08498	147.0
86.06629	25.0
87.62824	42.0
89.05816	43.0
91.05507	30.0
95.08442	69.0
97.10204	100.0
99.00592	45.0
99.0435	46.0
102.52374	39.0
103.43807	31.0
109.09854	21.0
110.09998	35.0
110.68704	23.0
111.1176	50.0
113.13072	31.0
116.04911	30.0
117.01946	53.0
121.08353	29.0
123.11686	50.0
125.13285	66.0
127.03909	39.0
137.02687	34.0
137.0619	33.0
139.03987	194.0
139.14458	25.0
140.04633	49.0
147.11508	37.0
151.08784	27.0
151.14975	32.0
152.9438	37.0
153.05498	96.0
153.15869	38.0
154.05896	28.0
157.08595	27.0
163.03276	51.0
167.06627	87.0
167.40373	53.0
169.10263	40.0
171.1405	24.0
179.17964	45.0
181.04994	430.0
181.08429	27.0
181.19785	35.0
182.05112	78.0
187.06337	29.0
189.08937	47.0
191.06679	47.0
195.12537	26.0
207.10123	73.0
207.21312	34.0
209.08006	32.0
213.12488	34.0
215.18016	30.0
218.05524	39.0
223.09875	31.0
229.1568	50.0
236.51062	35.0
237.11697	25.0
247.12654	33.0
249.11237	25.0
251.01932	24.0
252.52518	38.0
259.13351	38.0
265.13852	32.0
277.28439	26.0
279.19385	28.0
280.17032	22.0
280.19318	58.0
291.19516	28.0
292.17136	25.0
293.20477	28.0
301.20773	35.0
303.19626	39.0
303.25616	33.0
305.16592	33.0
307.18591	44.0
307.22638	23.0
307.26038	37.0
314.22632	37.0
315.1944	30.0
319.18719	35.0
321.20306	25.0
328.27179	26.0
329.28015	20.0
335.2178	51.0
347.29663	50.0
368.31299	35.0
389.26376	26.0
393.17175	36.0
399.32117	39.0
419.33792	24.0
428.32675	22.0
435.34644	57.0
435.38608	34.0
439.96652	23.0
445.32947	85.0
447.34143	32.0
462.39926	29.0
463.32663	37.0
463.35736	45.0
464.35187	34.0
465.3479	22.0
780.41687	35.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009I7Q
PEPMASS=463.342026
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 28.0315; sirius atomic difference: 2C, 4H; buddy atomic difference: 2C, 4H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009I7Q
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009I7Q
SCANS=2353
ADDUCT=[M+H]+
EXACTMASS=462.334725756836
FORMULA=N/A
SPLASH=splash10-03e9-1894600000-74a397e5b22a061275d4
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
38.96346	72.1
43.0532	31.2
55.01779	174.9
55.05281	46.2
57.03518	147.5
57.06971	352.9
67.05427	1007.0
67.31882	18.0
69.03297	23.4
69.06872	312.8
69.10813	8.0
73.0279	40.7
79.05418	298.9
81.06937	637.7
82.07352	203.5
82.65945	62.6
83.08513	51.3
85.02637	143.0
85.06333	226.3
85.10208	110.6
85.43997	9.1
86.09442	248.7
90.97837	97.8
91.05375	263.2
93.07067	303.1
93.16084	19.3
95.08638	526.9
96.08683	23.4
97.09972	26.3
97.30466	38.2
99.04084	45.3
99.08236	64.2
100.96768	141.0
101.02204	813.1
101.06066	140.6
101.34882	47.8
105.06879	137.1
105.89061	105.5
107.04652	118.7
107.08597	711.6
107.95742	50.3
109.10223	424.0
111.04217	377.8
111.09115	15.1
111.11294	20.4
113.06077	29.0
113.09723	73.5
117.07009	10.6
119.08672	233.6
119.28235	26.1
121.06107	79.2
121.10058	497.4
122.10155	149.1
123.11623	374.9
123.15676	5.0
124.11834	114.6
125.05827	233.7
125.09568	374.8
127.11003	82.2
129.05504	116.5
131.08719	361.4
133.06525	158.9
133.07579	184.6
133.09818	270.6
134.12729	22.2
135.08023	105.5
135.11461	452.2
136.08301	64.5
136.12117	166.2
137.09654	128.7
138.98341	54.5
139.11224	179.6
140.13776	45.2
140.99944	16.2
141.02921	50.8
141.09262	138.3
141.12575	279.2
142.09538	225.9
142.129	13.0
143.10455	123.8
145.10025	163.1
146.10014	233.6
146.14647	8.7
147.08163	167.4
147.11465	274.3
148.07854	179.0
148.11942	29.1
149.02235	67.0
149.05626	67.0
149.09479	80.2
149.1355	180.2
150.0995	292.0
151.14545	142.0
152.90439	84.8
153.09048	97.5
153.12161	58.0
154.41061	12.0
155.14528	37.6
156.10316	452.9
157.09781	165.6
157.66278	10.1
158.99213	219.1
159.11583	269.0
159.27081	38.1
160.1187	27.1
161.09679	19.0
161.13295	288.0
163.07181	95.1
163.14612	110.3
163.40521	5.0
164.15182	282.9
165.08951	288.1
165.14099	12.5
165.16374	209.3
167.10811	247.5
167.47963	37.8
168.11063	84.0
169.1035	19.0
171.10089	89.8
171.11707	170.2
172.48991	11.1
173.09818	121.0
173.12817	110.0
173.33131	22.2
174.13414	75.3
175.11121	182.3
175.14522	105.0
176.03847	12.1
177.16345	121.6
179.06435	44.3
179.13789	38.0
179.18073	74.1
181.08348	56.4
181.1187	317.7
181.1561	75.1
181.54852	30.1
183.09923	9541.4
183.1736	13.2
183.25339	24.0
183.36638	7.0
183.39699	21.2
183.44174	9.0
183.49438	28.9
183.53123	13.1
183.55479	23.0
183.63495	62.2
183.85326	32.8
184.07425	116.9
184.20107	10.5
184.69202	16.0
184.82909	32.0
185.13315	186.8
187.14996	143.2
187.80128	21.3
188.0612	188.0
188.1142	67.0
188.15025	143.6
188.18066	11.1
189.04626	108.2
189.16383	145.7
190.09148	168.5
191.17809	27.4
191.71394	39.1
195.13068	37.2
197.01727	52.7
197.07852	54.4
197.13194	186.8
199.14912	137.7
201.12459	154.1
201.16122	382.1
202.13048	43.1
202.16681	12.2
203.14169	570.7
203.17574	288.1
204.14113	96.3
205.15654	372.1
205.21251	10.3
205.67274	28.5
206.15837	179.6
206.19176	39.8
207.11871	135.4
207.17079	427.4
208.17934	64.8
209.11748	376.5
209.14894	94.1
210.13501	57.1
210.59566	67.1
211.13013	1937.0
211.19536	8.2
211.30042	70.9
211.62509	19.4
211.8275	41.5
211.87302	37.3
211.96924	30.0
212.13223	130.0
212.80902	17.9
215.14447	172.1
215.17709	124.5
215.65962	7.3
217.12115	250.9
217.18784	64.3
219.13664	296.4
219.20844	295.0
220.21114	243.0
221.15361	392.8
222.15918	241.1
222.19308	41.3
223.14769	112.0
223.17004	1037.1
223.73959	14.3
224.17169	131.1
224.41965	27.6
225.13583	28.2
227.10422	184.4
227.1424	180.0
227.17758	291.0
227.24426	5.6
227.3098	13.1
229.15118	28.5
229.18791	88.1
230.19719	85.0
230.44009	28.0
231.13408	44.8
231.17474	86.1
231.20718	143.6
231.51299	19.0
233.15131	86.2
233.18974	226.2
233.22601	119.0
235.16762	90.0
237.14395	154.3
237.18314	96.0
239.16205	5405.6
239.22237	71.1
239.3028	5.1
239.37532	18.8
239.39954	25.6
239.42635	11.2
239.49007	61.5
239.57179	52.0
239.6581	30.3
239.73915	41.1
239.7975	62.1
239.8302	24.5
239.89212	30.6
239.9478	10.4
239.99568	31.2
240.04565	25.0
240.16608	281.5
240.70433	27.8
241.16084	142.9
241.19521	231.0
243.13681	97.3
243.21178	390.0
244.49602	11.2
245.1925	127.1
246.13905	87.1
247.166	853.3
247.19757	197.3
247.23672	134.6
247.40784	8.1
248.16809	231.9
248.22351	10.0
248.24553	32.6
249.17595	94.5
250.19292	25.1
251.16302	114.0
251.19931	235.2
251.2527	9.4
251.35025	10.0
251.54886	36.4
252.98549	44.3
255.13185	82.3
255.17407	36.0
256.20865	23.6
257.19153	66.6
259.1077	26.3
259.16299	166.2
259.18576	89.0
261.00745	64.1
261.17566	24.1
261.20297	50.3
261.2229	78.1
261.26093	265.0
261.3103	5.0
262.26108	79.0
263.20972	46.4
263.23746	29.8
265.18094	122.0
265.31113	29.0
266.18414	40.8
266.2142	134.0
267.19373	90.8
267.2305	175.2
269.18826	422.3
269.22437	111.4
270.18771	36.7
270.22803	15.0
271.20364	209.4
272.16949	93.7
273.25464	56.9
274.15402	175.3
274.20956	16.2
275.19794	575.3
275.26657	59.5
276.20245	277.6
276.26385	7.0
277.21661	218.2
277.24762	39.6
279.08578	159.0
279.20663	90.5
279.2326	296.7
280.17596	101.5
280.30978	28.4
281.22433	77.0
282.22604	88.4
282.36005	34.4
283.20261	91.0
283.23935	108.8
285.21982	77.7
285.24939	125.0
285.46722	8.7
286.2182	28.2
287.19919	248.3
287.22903	86.5
287.88577	39.7
289.1774	131.7
289.24664	145.8
290.21622	34.1
291.06281	5.0
291.116	71.8
291.16022	21.0
291.22931	74.1
292.30502	65.0
293.18646	85.9
293.2128	312.5
293.24548	325.9
293.58463	44.5
295.22357	271.1
297.11581	36.3
297.1759	23.9
297.22202	128.9
297.25372	89.0
298.18842	151.0
298.91083	16.0
299.18765	35.3
300.18076	17.0
301.13229	51.4
301.21661	303.0
302.15768	24.8
302.21548	176.0
302.26303	16.1
303.2301	1128.0
303.30423	113.1
303.34943	115.9
303.50372	14.1
304.22513	17.2
304.26221	99.1
304.45596	17.6
305.2482	354.5
305.28229	195.3
306.08701	16.4
306.2493	161.0
307.19974	74.9
307.25961	77.9
307.45441	28.3
308.20578	182.3
308.26208	13.9
310.30289	54.4
310.57208	29.0
310.60886	14.2
310.98923	130.3
312.11316	68.8
313.21454	64.3
313.24985	43.0
313.28677	44.8
314.27228	86.0
315.18665	95.1
315.23114	257.0
317.20514	43.6
317.28055	44.3
317.45532	22.2
319.22485	56.5
319.26428	80.2
319.35367	11.4
321.23325	213.2
321.2796	132.8
322.22565	9.4
325.21698	29.6
327.23312	34.9
327.26852	136.5
327.30722	130.9
329.20862	71.0
329.24127	254.7
329.27908	219.1
329.98563	81.8
330.25012	36.0
331.22421	69.9
331.26096	178.3
332.1449	45.2
332.28891	26.9
333.20154	97.5
333.27637	250.0
333.57889	44.0
334.27249	150.0
335.21402	104.4
335.25372	127.6
335.28976	334.6
336.23819	92.6
339.23636	48.2
340.23404	22.8
343.22507	72.1
343.2641	280.6
344.17545	12.0
345.25797	18.1
345.30698	342.1
345.99152	44.6
347.29227	213.2
347.7113	10.2
349.17834	35.3
349.23444	39.8
349.26965	59.3
349.31009	80.8
353.24933	58.9
357.02594	17.1
361.22757	43.6
361.27219	175.4
361.31137	108.2
363.24954	16.0
363.32489	1434.9
363.76672	33.0
364.30176	150.4
364.70251	26.1
365.30423	141.4
366.28085	59.1
367.23322	128.3
367.29745	97.0
368.27789	113.9
368.79156	19.0
371.18561	12.6
371.33362	23.0
373.86447	23.1
374.30328	94.7
375.32303	170.5
376.26675	15.2
381.31604	281.5
383.32642	162.5
383.37546	99.5
384.18228	13.5
385.30597	153.6
385.60788	22.1
386.30438	123.8
386.48514	68.9
387.32452	136.2
387.35904	50.2
389.32089	109.9
390.43713	24.2
391.29623	165.5
391.33798	62.4
392.29575	72.0
395.20737	47.1
395.32642	178.5
397.19336	13.0
399.33057	339.8
399.82715	58.5
400.33392	84.9
400.367	35.6
401.31979	90.4
403.30228	76.3
403.35873	191.6
404.24994	66.7
404.30963	128.9
404.37796	6.0
405.23877	6.2
409.31082	789.7
409.47104	15.6
410.31335	329.6
411.28891	60.4
413.30496	217.0
413.33521	257.6
413.39667	32.1
413.79587	40.5
414.30649	66.7
415.18896	94.3
417.27026	46.2
417.32886	341.1
417.3689	314.0
417.76974	17.7
419.25601	151.7
419.35019	365.5
420.35153	148.0
422.27765	32.3
426.64859	6.1
427.22354	22.5
427.31824	952.1
427.35147	660.1
427.42471	6.1
427.60687	11.2
427.66229	33.3
428.32022	481.4
428.43182	9.0
428.49094	43.8
428.62317	12.4
429.29575	54.0
429.34189	62.2
431.0961	125.2
431.35052	209.5
432.19507	136.6
432.35651	13.0
432.95908	9.8
435.37207	53.3
441.91013	44.0
443.87149	18.0
445.22061	18.0
445.33261	1400.4
445.57556	50.1
445.95465	7.1
446.33087	141.7
447.91214	22.4
462.85297	212.7
463.0986	125.9
463.21582	245.1
463.25214	138.1
463.3396	8620.8
463.47876	11.2
463.61914	37.3
463.69391	28.6
463.82123	9.0
463.9111	35.1
463.9357	44.2
463.97833	20.2
464.08304	53.3
464.12042	129.2
464.18234	137.0
464.24847	9.1
464.28979	40.4
464.34567	825.9
464.55164	62.3
465.26785	55.7
465.93347	16.5
524.65143	22.4
690.13873	48.8
700.57428	45.9
844.51447	9.4
961.73584	18.4
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009I7R
PEPMASS=463.342285
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 28.0318; sirius atomic difference: 2C, 4H; buddy atomic difference: 2C, 4H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009I7R
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009I7R
SCANS=2354
ADDUCT=[M+H]+
EXACTMASS=462.33498515625
FORMULA=N/A
SPLASH=splash10-03e9-2954700000-2fe9107cc1b55f039c68
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
40.95938	19.0
43.05496	91.1
55.01875	337.6
55.05291	84.6
57.03211	175.6
57.06978	886.0
59.04949	155.4
66.04709	143.2
67.05406	602.2
69.06976	737.6
69.10168	12.1
71.04856	261.5
71.08524	853.4
73.02522	200.8
79.0547	169.2
80.56767	16.1
81.07019	975.2
83.08524	328.5
84.0888	151.1
91.05267	70.3
93.07036	264.1
93.35886	34.5
95.08562	812.6
95.4727	21.4
96.08803	240.6
97.06093	74.1
97.09963	412.2
97.12804	44.0
98.46796	40.9
99.08071	52.2
101.02351	1259.4
101.05948	145.7
102.31542	51.4
105.06595	141.8
105.09846	11.0
105.18716	27.2
106.07343	95.0
107.08488	466.3
107.12811	10.0
108.26129	16.0
109.06538	73.4
109.10046	1006.9
109.56417	14.0
110.0651	150.6
111.0443	261.7
111.08117	193.6
111.11419	199.0
112.07595	24.3
117.06874	268.0
119.08495	430.1
120.08729	142.0
121.063	239.6
121.09817	167.1
121.28437	11.0
121.35326	30.0
122.07076	19.0
123.03759	128.0
123.07916	315.7
123.11416	128.4
123.42168	16.1
124.11631	158.0
125.09558	341.4
125.12886	39.0
125.4052	20.0
126.09935	49.6
127.07395	74.5
129.05327	91.2
129.09259	40.4
130.70573	20.0
131.06776	16.0
131.08385	347.2
131.12355	13.0
133.09929	291.8
135.07982	184.3
135.11662	423.4
135.55334	56.3
136.08482	60.0
136.11874	276.8
136.1442	45.0
136.16977	13.2
137.06306	85.5
137.09624	221.5
137.13048	798.1
137.17303	17.0
137.42949	41.5
137.86206	30.0
139.07333	43.3
140.99179	117.7
141.12633	97.4
143.0834	161.0
144.09015	73.2
145.10081	272.7
147.08105	400.8
147.11388	126.2
147.25287	13.1
148.08342	184.4
148.12195	75.6
149.02332	250.3
149.09534	347.3
149.13167	487.8
149.1792	13.0
149.22592	11.2
150.13641	102.1
151.07559	68.7
151.11044	205.5
151.14752	50.2
153.09105	106.1
155.10674	129.1
155.14014	8.1
156.10274	326.4
156.15649	10.1
156.80049	9.3
159.11621	367.7
160.08379	96.0
161.13161	558.1
161.18277	16.8
163.07625	19.7
163.11203	295.0
163.14877	857.1
165.08856	110.9
165.1606	117.1
166.1667	33.0
167.10513	566.3
169.09972	312.0
169.11974	117.1
169.15891	142.7
169.50734	29.4
170.43034	13.4
171.07759	121.9
171.09927	35.1
171.11812	33.8
172.12723	154.3
172.99013	174.5
173.03819	6.1
173.09767	14.1
173.13142	109.3
173.45	9.0
175.00566	55.2
175.11198	44.1
175.14923	338.1
176.11269	51.9
177.08614	451.0
177.12816	163.1
179.10208	63.0
179.14243	185.8
179.17862	174.0
180.18732	60.0
181.08089	273.2
181.12071	136.3
181.15753	104.5
182.9989	53.2
183.09908	11524.7
183.37416	27.6
183.46506	37.6
183.72939	24.3
183.74292	24.0
184.07164	262.9
184.10204	226.1
185.11363	59.3
187.14629	519.9
188.06859	97.7
188.11726	27.8
188.14952	130.7
189.1228	51.1
189.16115	225.2
189.21359	6.0
191.11148	30.2
191.14453	93.5
191.17892	111.3
191.73087	5.6
193.11465	76.5
194.11942	8.2
195.09464	85.1
195.1152	122.5
195.1342	42.1
197.12646	183.0
197.14557	72.4
197.18874	14.0
197.35498	26.1
198.13641	139.5
201.12004	27.2
201.16261	355.6
201.22176	9.8
202.12299	95.3
202.16603	92.4
203.14293	256.3
203.87186	11.0
204.13452	34.2
205.15634	392.0
205.18942	64.2
206.1689	51.0
206.25641	24.1
206.39197	44.5
206.9673	131.5
207.13719	90.3
207.17139	33.0
207.21179	191.0
209.18863	117.0
210.12	173.3
210.17038	10.1
211.13322	453.2
211.56918	9.2
215.10541	45.6
215.14145	75.2
215.18169	199.2
215.21223	17.1
215.24194	29.0
217.11913	87.1
217.1911	77.1
219.09608	30.0
219.1377	343.0
219.18399	62.6
219.21533	130.9
219.24516	8.0
221.15331	290.3
221.19041	191.9
221.22691	46.5
222.15811	19.3
223.05986	12.3
223.16608	350.1
223.53461	11.1
224.17003	50.4
227.10568	55.4
227.18689	32.7
228.18298	52.0
228.21443	109.8
229.15346	200.2
229.19479	67.4
230.12428	109.4
230.9682	76.6
231.13722	21.0
231.16837	158.9
231.20866	75.7
233.183	136.7
233.23557	21.3
234.18613	110.9
235.16689	144.7
235.21541	11.0
235.23927	81.4
236.23898	24.5
237.14468	287.5
237.1814	104.6
237.58952	23.6
239.10341	41.1
239.13582	84.0
239.16196	2572.5
239.22955	15.5
239.5284	6.0
240.16089	88.0
240.18201	91.3
241.03922	75.2
241.12476	15.0
241.16103	155.6
241.19559	100.7
241.23216	14.1
241.29158	8.0
243.21057	202.9
243.75441	13.7
243.89694	60.6
245.11497	43.1
245.18959	194.7
247.16911	781.7
247.20438	108.3
247.2388	128.0
247.87764	13.1
248.13718	72.8
248.16254	94.1
248.69298	22.9
249.179	104.0
249.22015	134.4
249.25793	177.1
249.29985	18.6
251.19965	633.7
253.15729	21.6
253.7428	10.1
255.17603	58.8
256.17593	108.1
257.22696	16.6
259.15826	92.3
259.2037	29.3
259.24219	208.7
260.1691	134.3
260.24591	123.7
261.18228	150.3
261.22296	100.7
261.25757	485.3
262.18179	73.3
262.26123	127.5
262.9202	64.0
263.13101	245.6
263.27063	138.5
265.17749	171.4
265.21408	281.1
265.2655	33.2
266.14069	83.8
267.16193	85.2
267.18961	173.5
269.18454	58.3
269.21884	22.1
270.19128	64.4
271.20135	95.0
271.23898	99.8
273.18338	139.8
273.22235	149.2
273.25507	41.5
275.20132	105.1
277.01859	15.4
277.04886	98.8
277.19455	87.0
279.17871	27.7
279.21069	87.2
280.96484	78.0
281.18753	255.5
281.26218	12.0
283.23688	15.4
283.61737	45.0
284.21027	72.4
285.25388	67.4
287.23685	79.3
287.27267	241.2
289.21875	28.4
289.28043	98.5
289.31784	6.4
289.51645	18.7
291.19934	198.2
291.22433	110.1
291.27014	5.0
292.27362	40.1
292.29782	59.0
293.1922	240.4
293.24756	221.6
293.32529	22.8
294.25049	28.1
294.38242	17.4
295.11435	50.8
295.22195	585.1
295.63751	34.0
296.21701	40.5
296.23541	48.7
297.21976	142.1
297.28806	6.3
298.18994	145.2
299.2005	196.7
299.26529	42.0
299.90933	31.0
300.52393	18.2
301.21179	194.2
301.27588	35.9
301.34439	21.0
302.21298	146.6
303.2301	1145.1
303.38327	17.1
303.55942	7.4
303.58838	15.4
304.22592	375.2
305.20999	96.9
305.24402	147.6
306.25201	67.8
307.25992	92.3
308.79312	40.6
311.20319	70.0
311.2298	171.6
312.19861	187.0
312.26828	6.0
313.21179	135.1
314.21014	78.0
315.19257	245.8
315.22995	174.8
315.26761	138.2
316.16751	35.3
317.20956	126.9
317.24579	86.4
317.31799	205.9
317.38684	7.1
317.57889	15.0
318.32925	19.3
319.26398	204.2
319.69568	32.1
321.24426	341.3
321.27774	73.1
323.23291	120.6
323.27161	166.9
325.21124	159.0
325.24686	152.5
325.285	16.4
327.25851	163.3
327.30298	283.1
328.02225	14.7
328.78775	25.6
329.24524	174.8
329.28207	322.2
329.49435	27.4
329.53864	24.5
330.08167	26.1
330.21732	195.8
331.2247	201.2
331.26849	99.7
331.2908	89.9
331.80243	16.0
333.198	154.5
333.23682	298.8
333.27719	171.3
334.26031	54.8
335.21744	49.1
337.25925	69.1
337.82831	11.1
339.53705	38.6
340.23267	138.8
341.24042	208.7
341.31659	11.7
342.02231	98.7
343.26578	99.4
343.30359	262.0
343.44101	31.5
344.26306	69.0
345.27658	100.1
345.31128	333.6
346.28387	32.7
347.21994	354.6
347.24518	156.6
347.29358	345.5
348.07617	45.4
349.10648	10.0
349.23926	234.2
349.28772	129.2
350.28409	102.0
353.2381	49.0
353.81345	62.0
357.24554	23.1
357.31638	43.2
358.68372	13.0
359.16702	64.4
361.23062	68.0
361.26767	167.0
361.30298	147.4
362.26227	23.6
363.23495	87.5
363.32394	1819.2
363.40823	21.1
363.58066	39.9
364.25595	73.2
364.32397	191.1
365.2916	214.4
367.29651	151.2
367.33673	27.1
372.76886	46.0
373.14371	132.4
374.31268	72.6
375.25186	195.7
375.32245	194.4
375.39734	7.2
377.15005	78.2
377.26068	28.1
381.10855	56.7
381.31348	382.9
382.31659	120.0
382.36209	6.3
382.73389	51.0
383.27856	36.8
383.33423	139.1
383.36618	25.5
385.31253	388.7
387.31821	36.1
389.3385	67.2
390.13422	46.3
391.20227	147.5
391.23975	80.6
391.30453	140.5
392.30237	34.2
393.13504	25.0
393.31433	20.2
395.31726	31.4
399.32513	500.0
399.82574	60.5
401.33261	147.0
403.32303	56.4
403.35547	97.4
403.50525	73.3
404.18036	138.1
408.10703	70.8
409.25027	31.8
409.30835	1329.6
410.32294	82.2
411.32907	155.6
413.33286	111.1
413.37997	128.7
413.60443	11.3
413.90863	18.6
414.58902	75.0
417.33301	484.1
417.36572	385.7
418.37274	61.1
419.27954	85.5
419.34998	575.4
420.34497	72.1
421.11337	51.3
422.36502	26.9
427.28757	135.0
427.32224	1451.6
427.9465	15.2
428.00122	83.3
428.27615	30.0
428.31683	507.1
428.36673	182.0
431.34985	145.6
432.32846	121.4
445.25824	76.8
445.33124	3509.5
445.46957	5.0
445.7706	9.0
445.93951	17.4
446.27036	24.1
446.33801	189.7
446.74808	73.9
446.84882	13.6
447.50497	34.3
452.11523	101.1
461.10602	24.0
461.30145	33.1
462.81805	114.6
463.08176	97.8
463.13193	16.0
463.16449	116.7
463.21573	306.7
463.27603	68.5
463.33826	15584.7
463.61105	9.0
463.69339	12.0
463.74582	24.1
463.77859	86.0
463.86252	51.2
463.89792	35.4
464.01544	33.3
464.05313	24.8
464.16177	260.4
464.18738	161.7
464.23645	32.8
464.33899	1853.4
464.63742	42.0
464.88983	21.1
465.5065	17.9
481.17853	14.3
530.19336	43.3
559.21198	92.9
593.71112	14.7
675.47595	95.3
710.71649	24.3
738.52686	29.0
791.08722	18.8
809.78113	30.7
1024.20557	25.5
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009I7S
PEPMASS=463.342345
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=33.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 28.0318; sirius atomic difference: 2C, 4H; buddy atomic difference: 2C, 4H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009I7S
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009I7S
SCANS=2355
ADDUCT=[M+H]+
EXACTMASS=462.33504458
FORMULA=N/A
SPLASH=splash10-03xr-0576900000-6598b294444aa8f8e274
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
81.04834	37.0
81.06864	26.0
83.07885	30.0
87.04313	27.0
87.07872	34.0
88.37054	17.0
90.05608	27.0
93.07021	20.0
99.07874	22.0
101.02264	24.0
105.06697	33.0
107.05125	24.0
109.10204	34.0
111.04222	12.0
111.07973	23.0
113.12911	23.0
117.05421	20.0
119.01739	27.0
119.09229	25.0
120.0741	25.0
121.06583	50.0
121.10208	69.0
123.08472	21.0
123.11761	28.0
126.21418	30.0
129.09396	29.0
130.03058	28.0
130.07426	20.0
131.08789	61.0
132.09891	41.0
132.98996	18.0
133.10201	108.0
135.08195	37.0
135.11519	42.0
136.98256	50.0
137.09441	23.0
141.09537	40.0
142.179	21.0
147.08342	18.0
147.11569	40.0
148.05029	21.0
148.11491	28.0
149.01089	15.0
149.09767	20.0
149.13603	36.0
151.10902	45.0
151.14699	50.0
152.5123	24.0
153.08946	25.0
154.09856	26.0
155.01178	27.0
155.08911	27.0
157.10292	24.0
159.1171	22.0
161.14992	27.0
162.29471	26.0
163.07504	22.0
163.09494	20.0
163.11243	33.0
163.14789	34.0
165.09341	174.0
165.12302	40.0
166.09468	74.0
167.11058	14.0
169.50847	22.0
169.66006	21.0
171.08517	26.0
171.11472	36.0
174.10506	20.0
175.09198	27.0
175.14848	50.0
177.09509	22.0
177.15773	20.0
179.0844	16.0
179.10181	20.0
183.123	54.0
185.02657	22.0
185.13229	61.0
187.11322	20.0
187.1506	19.0
188.40907	33.0
189.12563	19.0
189.1644	27.0
190.09418	19.0
191.07387	27.0
191.10707	27.0
191.15189	49.0
191.1774	26.0
193.01595	25.0
196.12555	20.0
199.12376	44.0
201.1212	22.0
201.17052	71.0
203.11047	24.0
203.132	20.0
203.18143	51.0
205.12563	49.0
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206.08884	19.0
206.12988	21.0
207.13744	22.0
207.20988	72.0
209.12883	25.0
210.1172	22.0
211.11237	22.0
211.15088	32.0
213.12563	43.0
215.17912	38.0
216.18811	21.0
217.16226	25.0
217.20525	22.0
219.12885	18.0
219.20747	28.0
221.16245	35.0
221.22473	23.0
222.15898	19.0
223.06871	11.0
223.17189	105.0
225.12514	27.0
225.18462	25.0
226.13194	20.0
227.16539	49.0
227.18707	41.0
228.18338	40.0
229.15977	18.0
229.19678	22.0
231.13971	51.0
231.17395	13.0
232.14911	18.0
233.05978	39.0
233.1212	20.0
233.153	24.0
233.23567	31.0
234.11465	14.0
234.15825	19.0
235.17056	20.0
235.20567	25.0
236.07362	33.0
237.16528	22.0
237.18694	54.0
238.19073	54.0
239.10023	20.0
240.21109	16.0
242.15543	19.0
243.11945	25.0
243.17221	64.0
243.21997	29.0
244.1884	22.0
245.12119	18.0
245.16138	16.0
245.1916	49.0
247.16731	26.0
249.18385	58.0
250.19557	27.0
251.13536	20.0
251.18663	26.0
253.16194	27.0
255.20323	25.0
257.15237	16.0
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258.18976	20.0
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262.19894	26.0
263.20328	43.0
263.2446	19.0
265.17731	53.0
265.25562	23.0
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267.17389	18.0
268.40082	18.0
269.14993	19.0
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277.22876	16.0
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285.26126	14.0
287.20688	37.0
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287.67535	27.0
288.32001	25.0
289.14978	26.0
289.21841	54.0
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293.20874	29.0
294.31757	49.0
295.21942	25.0
295.32083	38.0
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297.19125	23.0
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299.17023	18.0
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300.23853	23.0
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301.22409	84.0
302.20798	41.0
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303.15182	14.0
303.19873	50.0
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303.33575	15.0
304.22629	32.0
305.22144	24.0
305.25302	22.0
306.25385	45.0
307.08844	21.0
307.15036	17.0
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311.18848	13.0
311.25751	34.0
312.284	11.0
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314.21359	26.0
315.23401	16.0
315.26761	67.0
316.22461	21.0
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319.22897	54.0
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323.15613	28.0
326.22168	20.0
326.25165	26.0
327.19174	18.0
327.2276	52.0
327.26855	17.0
328.2688	24.0
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331.21716	29.0
331.26151	26.0
331.51315	11.0
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333.21408	34.0
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337.18106	20.0
337.21094	18.0
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339.29007	131.0
340.29568	26.0
342.18582	28.0
343.25864	18.0
345.24026	19.0
345.27304	30.0
347.22	18.0
347.29382	55.0
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349.23633	108.0
350.25754	16.0
351.26218	20.0
355.24374	32.0
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END IONS

BEGIN IONS
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FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=33.0
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DATACOLLECTOR=helenamrusso
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009I7U
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=33.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
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DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009I7U
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009I7U
SCANS=2357
ADDUCT=[M+H]+
EXACTMASS=462.36517231
FORMULA=N/A
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MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_MODEL=maXis impact
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END IONS

BEGIN IONS
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PEPMASS=463.37499
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=33.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 28.0645; sirius atomic difference: 3C, 8H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009I7V
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009I7V
SCANS=2358
ADDUCT=[M+H]+
EXACTMASS=462.36769034
FORMULA=N/A
SPLASH=splash10-0400-0555900000-98033880b87cf7e91e71
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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BEGIN IONS
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999.74609	1.0
END IONS

BEGIN IONS
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=33.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 28.0669; sirius atomic difference: 3C, 8H, -1O; buddy atomic difference: 3C, 8H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009I7Y
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009I7Y
SCANS=2361
ADDUCT=[M+H]+
EXACTMASS=462.37007764
FORMULA=N/A
SPLASH=splash10-0002-0665900000-503f31f1ea9b32a1c249
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009I7Z
PEPMASS=463.377629
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=33.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 28.0671; sirius atomic difference: 3C, 8H, -1O; buddy atomic difference: 3C, 8H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009I7Z
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009I7Z
SCANS=2362
ADDUCT=[M+H]+
EXACTMASS=462.3703286
FORMULA=N/A
SPLASH=splash10-002b-0554900000-f6ebc6c3de741a6fe0eb
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
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225.16602	336.0
227.17911	144.0
228.18541	76.0
229.1947	240.0
231.14226	276.0
233.1526	176.0
233.23463	192.0
235.09956	144.0
235.23982	96.0
239.15071	272.0
240.23964	140.0
241.18945	184.0
241.21442	56.0
242.16023	160.0
242.20355	196.0
243.1761	160.0
243.1978	136.0
243.71277	36.0
244.14438	160.0
244.21274	196.0
245.15817	204.0
246.15938	204.0
247.20767	68.0
247.24454	212.0
248.24973	160.0
249.30025	68.0
251.17242	220.0
254.09781	64.0
254.13268	144.0
255.18285	144.0
257.24506	196.0
260.17358	228.0
260.20636	144.0
261.10193	200.0
261.25604	128.0
262.1535	176.0
262.22113	152.0
263.19431	164.0
266.20255	216.0
269.19528	124.0
269.21811	236.0
269.3486	72.0
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273.14368	108.0
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274.04144	88.0
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275.16351	256.0
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288.20447	180.0
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289.17398	180.0
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297.22513	92.0
297.26172	376.0
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301.22488	140.0
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311.22717	144.0
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315.22443	124.0
317.24393	228.0
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355.28308	136.0
357.29413	136.0
358.29117	136.0
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361.31384	176.0
362.30276	256.0
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376.29742	116.0
379.25363	144.0
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381.35269	144.0
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383.34943	184.0
384.19461	64.0
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386.34259	184.0
389.48929	76.0
389.65802	68.0
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390.32944	152.0
390.42371	48.0
393.70297	148.0
394.31863	196.0
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397.30399	140.0
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399.31677	180.0
399.35513	208.0
399.57108	72.0
399.87714	56.0
400.35776	104.0
401.11456	68.0
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402.24622	204.0
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402.34192	156.0
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404.31668	160.0
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407.34235	128.0
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409.34412	988.0
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411.13107	152.0
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415.31	160.0
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419.22507	128.0
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420.24744	188.0
420.78152	48.0
422.36133	240.0
424.27985	96.0
425.30426	100.0
425.34528	172.0
425.81287	52.0
426.29257	200.0
426.35458	160.0
426.38742	200.0
427.3573	1620.0
427.40076	204.0
427.46783	172.0
428.29202	216.0
428.35599	536.0
428.78012	132.0
429.10953	20.0
429.21249	80.0
429.24545	80.0
429.33881	284.0
429.39789	44.0
429.47205	72.0
430.35818	220.0
430.64297	64.0
431.34637	340.0
439.33838	196.0
439.86359	120.0
440.35159	144.0
441.08621	168.0
443.31522	608.0
443.35849	256.0
444.26953	180.0
444.3237	164.0
444.36227	220.0
445.04514	180.0
445.36728	2636.0
445.47458	88.0
445.52341	52.0
445.72067	24.0
445.8844	44.0
446.37033	872.0
446.87994	80.0
446.98923	92.0
447.24988	84.0
447.32135	152.0
447.36581	160.0
448.35715	172.0
448.71429	128.0
448.7579	156.0
449.30408	112.0
449.38312	440.0
450.23172	48.0
450.32281	164.0
450.56082	220.0
450.85629	104.0
450.93649	44.0
451.13074	108.0
453.78659	180.0
460.35794	112.0
461.32281	548.0
461.36218	192.0
461.4122	192.0
461.63858	180.0
462.32907	260.0
462.38287	404.0
463.24615	444.0
463.31821	336.0
463.38409	568.0
463.9996	56.0
464.14951	156.0
464.20346	228.0
464.31262	200.0
464.36819	160.0
465.1395	176.0
465.19952	132.0
465.315	660.0
465.35593	352.0
465.4783	164.0
465.77432	64.0
466.16486	196.0
466.35709	284.0
466.40552	452.0
469.05829	152.0
475.27502	172.0
483.37115	204.0
558.646	140.0
566.78625	104.0
574.92822	80.0
587.28851	128.0
595.44	168.0
598.23779	80.0
656.6084	20.0
659.36743	68.0
668.71747	112.0
680.08148	92.0
756.37689	96.0
885.81073	76.0
898.56677	176.0
1061.49072	40.0
1139.68506	108.0
1343.31348	120.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009I80
PEPMASS=463.378174
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 28.0677; sirius atomic difference: 3C, 8H, -1O; buddy atomic difference: 3C, 8H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009I80
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009I80
SCANS=2363
ADDUCT=[M+H]+
EXACTMASS=462.370873828125
FORMULA=N/A
SPLASH=splash10-02bk-4934700000-dbe0b455bf496be0777e
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
40.96133	258.1
43.01857	1198.7
43.05519	507.4
45.03436	176.5
45.06714	69.3
46.06565	612.5
55.05362	101.2
57.07013	2453.3
57.17068	34.1
57.21282	63.6
57.23515	9.4
57.26017	85.0
57.29826	32.5
67.05408	396.1
67.08819	8.2
67.69769	5.4
69.06976	1744.1
69.30515	15.0
71.08576	1672.3
71.12016	14.2
71.22318	31.4
71.32909	114.0
73.04691	154.7
79.0537	141.2
81.07046	1366.0
81.16843	20.1
81.49461	34.8
83.04712	72.7
83.08517	1682.2
85.06197	122.4
85.10112	1022.7
86.06182	62.8
86.09968	261.8
86.27164	35.7
87.28563	42.1
91.0517	48.2
93.06832	150.6
95.08492	1456.7
95.13171	20.0
95.25385	15.1
96.08899	259.4
97.02692	17.1
97.06473	185.0
97.10036	717.8
97.24893	20.2
97.39379	18.2
99.04272	308.8
99.08172	137.5
99.11597	207.8
99.26676	36.2
99.42615	34.0
99.46384	35.5
99.89169	35.6
100.11207	131.9
105.07001	240.3
107.0858	524.2
107.13175	13.4
109.06598	455.5
109.10113	735.9
109.37523	81.1
109.3976	11.3
109.59731	22.5
111.08208	190.7
111.11737	1261.8
111.35191	38.4
111.44367	24.0
111.49894	10.3
112.1165	18.1
113.09567	189.2
113.12931	139.1
114.09512	57.0
117.06732	42.1
119.08582	142.2
120.08915	48.7
121.04775	97.0
121.05784	49.2
121.09965	394.2
122.0265	36.1
122.10207	31.0
123.08146	861.3
123.11657	657.5
123.34681	16.2
125.05965	956.6
125.09521	293.9
127.03898	45.2
127.07582	6261.3
127.15698	34.6
127.23148	31.8
127.29784	63.5
127.38084	50.7
127.46648	25.0
127.64519	10.6
128.07747	448.3
131.08614	346.7
132.08954	25.4
133.10077	338.4
134.10435	88.1
135.08026	321.0
135.11232	96.2
135.62935	16.6
136.11775	157.0
137.02458	31.1
137.05743	350.1
137.09624	200.0
137.13258	120.1
139.07523	7331.8
139.16096	6.2
139.37758	18.0
139.43916	14.1
139.68565	14.1
139.735	44.6
140.07738	211.3
140.87724	9.8
141.09117	435.1
141.13747	20.8
141.16255	181.1
141.29311	50.5
145.10144	64.3
147.07863	57.1
147.11568	176.4
147.46175	47.9
148.98651	117.9
149.0563	71.8
149.09669	690.7
149.1322	212.5
149.32013	42.5
151.07654	490.4
151.14796	285.5
151.18282	14.1
153.08916	370.0
153.3111	30.0
155.17758	216.1
156.89279	85.0
157.08617	227.4
159.11687	39.5
161.13121	336.3
161.16844	15.0
161.81252	13.1
162.13292	32.6
163.06798	8.0
163.11328	352.9
163.14751	386.0
165.08969	368.2
165.12468	178.5
165.16272	64.9
165.44479	18.5
167.07039	1108.7
167.14703	17.2
167.17944	255.6
167.44414	6.0
167.48608	17.2
169.04582	8.2
169.09923	157.4
169.15724	5.1
171.17296	42.1
173.13097	393.1
174.70253	86.7
175.11295	128.0
175.14738	475.8
175.33371	21.2
177.0919	1662.1
177.12498	371.7
177.16367	686.8
177.67145	13.1
178.09816	29.3
179.10286	109.2
179.14531	168.9
181.12331	224.0
181.1748	12.4
184.07037	82.9
185.07957	110.8
185.13123	199.7
186.13211	20.6
187.14706	235.9
187.19156	5.1
189.12944	180.1
189.16187	69.0
190.16524	213.6
190.21988	12.1
191.10764	218.3
191.13882	45.8
191.17696	108.3
193.08826	112.4
193.12157	146.6
193.15646	126.7
193.20053	33.0
193.45172	25.2
194.12822	44.9
195.09608	217.5
195.13408	91.0
199.14806	113.0
199.29984	32.0
201.12907	94.4
201.16118	388.6
202.16728	144.0
203.10757	71.3
203.14288	381.0
203.17938	93.7
203.24078	28.0
204.87607	33.6
205.12407	76.8
205.19281	203.4
206.16382	124.3
207.14059	326.0
207.2072	23.0
209.15486	277.2
211.20593	21.5
212.87408	25.5
213.15579	150.5
214.16769	170.1
215.14124	81.2
215.17786	182.1
215.22758	7.1
215.27928	52.5
216.18779	21.0
217.15771	318.0
217.18533	107.0
217.21669	8.2
219.13878	336.9
219.17165	171.7
219.21111	38.6
219.74057	26.1
221.11372	270.0
221.15056	76.3
221.22751	92.1
221.86208	52.4
223.13136	316.2
223.16814	297.8
225.04048	186.5
225.10316	5.0
225.15265	66.8
227.05412	120.2
227.17996	112.6
227.2027	98.2
229.16206	20.0
229.1815	19.7
231.138	27.5
231.17728	26.6
231.20789	210.5
233.14734	71.3
233.22523	39.5
235.13411	104.1
235.16898	310.5
236.16127	30.0
237.18869	88.1
243.1768	152.8
245.15511	69.2
245.19748	19.4
245.22838	186.8
247.09653	116.1
247.16861	798.0
247.2039	206.4
249.14491	383.9
249.34795	36.8
250.15031	23.1
251.15939	136.1
251.20215	266.2
253.19127	40.9
257.21915	56.7
257.65384	55.2
259.1662	75.6
259.20203	165.2
260.24731	168.1
261.18393	117.8
263.16333	129.5
263.20026	421.0
263.23181	134.3
265.19138	20.5
265.21097	29.7
266.22028	150.5
271.21243	51.0
271.24109	24.3
273.19122	62.2
273.26193	138.0
275.20364	168.5
275.23895	176.1
275.27802	95.3
277.12222	186.9
277.21469	215.4
277.28809	15.1
278.12845	21.7
278.19333	121.6
279.23343	288.4
279.26755	70.2
280.00427	129.4
281.21649	26.4
283.513	15.0
285.26059	28.2
287.19626	36.0
287.23648	129.6
287.27042	60.9
289.21594	92.6
289.2626	12.0
289.28635	118.1
290.60083	6.0
291.19409	66.0
291.23163	221.5
292.29337	73.6
293.18701	78.4
293.24371	165.5
295.21936	59.1
295.24615	149.5
296.23257	30.0
297.21402	83.6
299.2739	252.7
300.03864	78.3
301.21689	124.5
301.25107	357.5
301.28833	900.2
302.29199	141.9
303.22717	83.5
303.26746	79.3
303.29935	60.1
303.82794	63.6
305.20914	6.1
305.25043	288.5
306.25378	84.8
306.80664	213.0
307.21817	50.3
307.26279	323.5
312.0275	101.0
312.06476	10.4
313.28751	171.4
315.064	62.2
315.2326	241.2
315.30106	51.8
317.24408	125.9
318.25092	62.7
319.22867	252.6
319.26022	278.2
319.29901	2794.3
319.36679	18.0
319.65939	10.0
319.8895	13.0
320.24512	5.3
320.30234	87.1
320.55536	70.0
321.27786	322.5
321.35245	11.1
321.81439	38.4
327.28067	201.1
328.14896	79.3
329.24792	153.1
329.28271	187.3
329.31424	123.8
329.729	23.4
330.24796	17.1
331.22241	75.6
331.25964	34.9
331.28424	14.0
333.24573	141.2
333.2778	105.3
333.31244	159.6
333.36343	30.3
333.64645	20.4
334.24255	191.7
336.2916	197.3
338.28964	54.3
339.78809	51.2
341.32507	36.6
342.96878	30.0
343.2551	199.8
345.31287	500.1
345.38541	15.7
346.14603	36.7
347.25385	129.1
347.28943	369.9
347.33047	4111.5
347.43982	57.4
348.04294	12.5
348.3295	355.4
349.24405	88.1
349.96097	16.2
351.28766	25.0
353.82272	15.1
355.29596	220.3
355.90433	32.2
357.12561	24.1
357.27951	87.2
358.21082	64.1
358.26083	77.7
358.28171	88.2
358.35687	66.2
359.46899	16.3
361.2717	102.2
361.30856	204.4
365.26794	53.0
366.33313	88.0
367.33823	60.8
367.79764	254.4
371.31323	212.1
373.18082	81.6
373.30862	827.2
373.91214	11.0
374.3103	85.2
375.29868	19.3
375.36038	208.0
376.36572	146.9
376.44479	6.0
381.34171	185.2
381.41467	6.2
381.58997	17.2
383.32474	14.7
385.2883	87.8
385.34546	494.2
385.84125	36.3
385.91595	22.0
386.34531	75.7
386.39487	29.2
389.31186	26.7
389.34308	355.8
389.37384	199.1
389.60696	32.1
390.12958	42.2
390.34229	50.4
390.38199	85.4
393.09924	101.9
393.23804	33.4
395.33206	65.1
397.08475	61.0
399.29565	42.1
399.36621	735.6
399.82974	82.4
399.85352	67.2
400.35562	191.4
401.34351	478.0
403.35602	2172.4
403.74261	45.0
404.12766	24.0
404.35104	198.0
404.42767	5.0
404.98151	83.1
405.75449	6.0
409.34802	925.2
410.34598	66.1
411.13403	15.5
411.33148	13.1
413.30588	68.9
413.3457	146.2
413.84012	56.8
414.33862	148.0
417.22131	72.6
417.37204	4306.0
417.43887	72.8
417.78796	13.4
417.8367	51.8
417.87659	48.2
417.90164	18.1
418.00195	15.5
418.07364	43.4
418.11554	139.3
418.21521	6.0
418.30927	48.9
418.37802	495.1
418.46719	58.1
418.58954	37.3
419.22632	77.5
419.38327	37.9
427.35477	3160.5
427.65662	14.1
427.70868	32.8
427.82794	18.0
427.90909	62.6
427.97925	13.0
428.35632	123.6
428.68143	76.6
428.97986	40.2
429.34723	27.1
430.14023	22.5
431.14062	15.3
431.35135	612.7
431.83707	47.0
435.36417	18.0
438.1423	93.4
443.57925	17.1
445.24594	29.3
445.36755	7488.5
445.69809	49.3
445.75977	42.6
445.83798	50.2
445.9628	46.1
446.04358	32.0
446.12451	17.7
446.16977	42.4
446.26212	17.2
446.33008	30.0
446.36844	524.0
446.4397	22.1
447.17157	43.5
448.39243	10.9
463.28467	46.4
463.32108	169.9
463.37747	6746.6
463.48563	39.2
463.71036	62.1
463.73981	66.0
463.77533	50.6
463.91995	34.3
463.9783	61.2
464.01987	46.8
464.07669	23.3
464.26529	205.2
464.32483	84.2
464.37619	274.2
464.63123	33.6
464.87863	23.1
465.00116	39.6
465.3457	8.7
465.97397	6.1
469.69055	18.0
478.21228	56.7
482.89175	83.3
504.33954	122.6
506.35837	91.6
622.25549	19.8
685.49677	21.2
703.02576	14.0
920.55444	28.3
1139.07581	26.6
1152.45959	29.1
1191.21655	12.8
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009I81
PEPMASS=463.378013
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 28.0675; sirius atomic difference: 3C, 8H, -1O; buddy atomic difference: 3C, 8H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009I81
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009I81
SCANS=2364
ADDUCT=[M+H]+
EXACTMASS=462.370712520926
FORMULA=N/A
SPLASH=splash10-03di-3523900000-14a50d3e4e5d0b131719
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
38.92473	28.3
43.05143	27.4
43.31177	10.0
44.05008	70.2
46.06505	308.4
57.06964	258.7
57.09599	8.8
67.05183	49.4
69.0686	82.0
71.08571	424.3
71.11035	24.8
74.09659	147.9
81.06975	201.4
83.08504	658.4
85.09883	481.8
93.07106	63.0
95.04087	70.4
95.08566	255.0
95.40374	30.4
97.06378	220.7
97.10035	442.3
97.14008	13.1
104.10792	28.7
107.08356	50.6
109.09984	9.1
111.11518	558.3
111.15443	18.0
121.10107	17.1
121.21667	42.3
123.08095	65.4
123.11739	132.6
125.05686	111.7
125.13364	238.7
125.16556	15.1
127.07475	773.5
127.52204	18.0
127.89932	16.4
128.05814	139.9
129.09015	76.2
133.1004	196.6
133.83914	17.1
135.12044	8.2
137.09756	105.9
137.13576	265.8
137.18623	12.0
139.07463	1097.8
140.11053	73.3
141.16231	83.0
149.09145	56.4
151.07355	221.6
151.14417	52.3
153.08347	39.3
153.12663	40.6
157.10495	18.4
159.11572	94.6
165.09187	46.8
165.11438	160.1
165.1628	159.1
173.1308	117.0
177.09235	9.2
177.16165	185.1
179.10423	81.7
179.13945	143.1
180.19786	18.2
184.07428	6.2
187.14873	99.5
189.0092	17.3
191.10167	99.1
191.14017	262.0
191.20282	7.1
195.1738	7.3
196.14178	179.0
197.22923	25.0
197.26358	7.3
201.12801	45.4
202.15846	33.8
203.18263	67.1
205.11627	107.1
205.15297	9.0
207.0426	23.0
207.13306	27.4
209.15366	169.4
215.17722	36.3
219.20724	121.8
221.18729	7.2
222.00937	45.2
223.0742	98.1
223.11421	5.1
223.16185	38.9
227.17633	71.1
229.02872	30.7
231.16821	39.0
235.16878	93.0
236.17177	28.5
237.18871	30.0
239.17615	69.6
247.23524	20.7
249.14685	83.9
249.21741	110.0
259.17441	60.0
259.20227	22.0
263.15881	6.1
265.21326	58.9
271.23819	32.9
275.19565	46.3
276.78543	48.1
277.19736	39.6
279.22595	177.6
287.20117	81.5
287.24188	91.8
291.22653	80.8
291.26651	125.8
291.81842	36.2
293.18909	83.4
293.24094	62.8
297.12408	96.1
301.25085	94.3
301.29352	261.2
305.2153	48.4
305.24759	49.5
305.27798	99.6
305.31458	5.0
307.26279	78.5
307.49554	198.1
317.2514	205.8
319.26282	25.3
319.29422	201.0
320.29437	45.3
321.23776	132.7
321.2811	233.6
322.24387	88.4
327.30222	125.8
329.28592	55.0
329.31171	276.4
332.19757	57.0
333.23795	14.1
333.2767	230.9
335.25955	87.0
342.90768	66.9
345.31894	83.7
347.28793	86.7
347.32776	519.7
347.39014	14.1
347.71359	13.1
351.25687	93.1
357.27066	54.3
361.29388	29.0
367.79962	25.9
369.35849	30.4
373.29565	43.1
373.5575	39.7
374.31738	28.0
384.33661	45.6
385.34033	161.8
386.42319	46.3
391.33704	12.6
399.35635	375.9
401.33588	142.0
403.34912	257.5
403.59085	20.2
406.61703	26.3
409.35028	104.9
409.76221	39.2
413.33282	22.9
417.1734	171.0
417.37415	1414.1
418.00598	46.5
418.1329	25.4
418.38416	17.4
419.23547	56.1
419.38016	99.5
427.30481	50.1
427.35489	1099.2
427.44275	13.2
428.36505	131.4
431.34982	131.9
445.36481	1645.0
445.48062	5.6
445.59863	61.2
446.37253	150.8
446.4071	178.2
447.23126	26.0
448.93704	20.1
463.31766	2373.5
463.37735	2429.2
463.60739	12.0
463.83957	7.1
463.94632	69.9
464.04181	17.0
464.1167	14.1
464.32553	173.3
464.36465	78.0
464.66751	7.6
468.38959	15.6
537.3327	102.3
537.40643	5.0
563.13403	91.1
653.37384	34.2
654.37927	74.0
654.89105	22.0
696.53613	52.0
709.4353	36.1
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009I82
PEPMASS=463.378147
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=33.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 28.0676; sirius atomic difference: 3C, 8H, -1O; buddy atomic difference: 3C, 8H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009I82
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009I82
SCANS=2365
ADDUCT=[M+H]+
EXACTMASS=462.37084735
FORMULA=N/A
SPLASH=splash10-0002-0684900000-09a4cbb8395ebb32884e
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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85.09938	236.0
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93.07349	260.0
94.07101	120.0
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95.26456	184.0
95.47427	196.0
96.60239	132.0
96.77444	124.0
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99.11988	220.0
105.06967	200.0
107.08744	348.0
109.10119	696.0
111.04614	276.0
111.07967	252.0
111.11821	256.0
112.9609	40.0
117.07172	244.0
119.08591	456.0
121.10281	276.0
122.10257	224.0
123.11674	556.0
124.88198	20.0
125.06424	172.0
125.08847	156.0
125.13095	192.0
128.92456	228.0
131.08469	228.0
133.09805	180.0
135.08028	188.0
135.11479	400.0
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137.12601	256.0
137.14468	64.0
139.08401	196.0
139.14734	252.0
141.06767	180.0
143.08676	136.0
145.09953	408.0
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149.06018	232.0
149.09416	200.0
149.13159	160.0
150.13745	188.0
151.07195	176.0
151.11154	256.0
151.14771	128.0
155.06747	300.0
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158.76996	252.0
159.0632	184.0
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160.0854	60.0
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163.07005	204.0
163.11575	184.0
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165.09291	260.0
167.04193	124.0
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213.44495	80.0
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860.47882	20.0
908.67297	148.0
1144.32764	20.0
1288.45337	20.0
1308.52771	68.0
1920.96509	72.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009I83
PEPMASS=463.378156
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 28.0677; buddy atomic difference: 3C, 8H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009I83
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009I83
SCANS=2366
ADDUCT=[M+H]+
EXACTMASS=462.37085598
FORMULA=N/A
SPLASH=splash10-004i-1921200000-4fdac9ad0e8e1a86c170
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009I84
PEPMASS=463.378533
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=33.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 28.068; sirius atomic difference: 3C, 8H, -1O; buddy atomic difference: 3C, 8H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009I84
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009I84
SCANS=2367
ADDUCT=[M+H]+
EXACTMASS=462.37123278
FORMULA=N/A
SPLASH=splash10-0002-0786900000-b458102af0370a7f2497
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009I85
PEPMASS=463.37857
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=33.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 28.0681; sirius atomic difference: 3C, 8H, -1O; buddy atomic difference: 3C, 8H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009I85
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009I85
SCANS=2368
ADDUCT=[M+H]+
EXACTMASS=462.37126962
FORMULA=N/A
SPLASH=splash10-003b-1987811200-29c6498b79d7b9539704
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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707.48541	408.0
708.4751	84.0
710.47156	20.0
723.44	268.0
723.54126	48.0
724.44104	632.0
731.58539	164.0
739.76599	60.0
740.49231	212.0
741.47034	172.0
742.46686	216.0
745.41675	508.0
745.97607	212.0
746.43219	728.0
746.59521	128.0
747.4245	312.0
747.44519	212.0
747.87244	56.0
748.44067	216.0
751.52026	536.0
752.51288	152.0
752.70294	64.0
753.45038	52.0
753.52679	212.0
767.74493	52.0
768.96289	188.0
779.77911	176.0
790.54675	156.0
790.9057	148.0
791.59918	248.0
795.54517	224.0
795.70477	124.0
796.47327	224.0
796.53076	164.0
796.56628	320.0
796.9447	52.0
797.12427	32.0
797.53394	144.0
797.54681	140.0
797.56342	180.0
798.83167	24.0
821.33032	108.0
826.62079	124.0
829.10919	84.0
835.60236	176.0
839.3595	100.0
839.55896	128.0
840.52875	144.0
840.54651	132.0
840.68488	144.0
841.58466	84.0
841.8324	84.0
853.22906	132.0
855.5304	164.0
883.13397	92.0
883.59436	304.0
884.58112	164.0
884.95465	76.0
885.56989	100.0
894.64532	100.0
908.61493	56.0
937.04919	76.0
1011.80249	96.0
1036.83484	132.0
1168.11316	48.0
1203.12207	68.0
1277.5459	120.0
1299.45544	136.0
1409.08728	68.0
1729.96387	92.0
1754.37817	100.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009I86
PEPMASS=463.378578
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 28.0681; sirius atomic difference: 3C, 8H, -1O; buddy atomic difference: 3C, 8H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009I86
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009I86
SCANS=2369
ADDUCT=[M+H]+
EXACTMASS=462.371278186035
FORMULA=N/A
SPLASH=splash10-0401-3953600000-648539d316fce474ecdd
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
43.01757	81.9
43.05464	146.8
43.39783	17.3
46.06532	123.2
46.64845	38.0
53.03898	22.7
55.05386	213.4
57.03391	19.1
57.0699	1145.9
57.16004	23.3
57.23915	21.0
58.95934	20.2
67.05388	281.6
69.07047	1111.0
69.10593	15.5
69.33401	44.4
71.05014	236.3
71.08599	1012.8
71.38446	32.8
73.06532	177.7
79.05355	194.1
81.06937	693.5
81.38161	40.3
83.04495	35.9
83.08532	819.2
84.08952	69.9
85.10036	640.4
86.09442	87.0
87.07993	42.7
91.05208	103.1
93.03025	30.7
93.06908	667.6
94.0704	70.2
94.13364	7.0
94.72503	18.0
95.08466	922.3
95.13161	8.0
95.25716	13.2
95.80099	20.4
96.08728	75.6
96.1178	7.0
97.0261	91.4
97.05827	17.1
97.07822	15.1
97.10036	866.1
97.13495	21.7
97.34589	18.9
98.10645	104.9
100.08609	176.1
105.0692	224.0
107.0854	372.1
107.12135	22.1
109.06599	102.6
109.10237	282.6
109.22998	11.1
111.07855	224.6
111.11633	785.5
111.17576	11.1
111.19041	5.2
112.98879	191.7
113.01958	15.4
119.08482	310.8
121.06475	257.0
121.10065	697.5
121.14314	19.0
123.07748	158.5
123.11774	430.0
123.64776	9.0
125.05533	153.6
125.07877	11.1
125.13305	87.0
127.07268	104.7
127.1133	116.2
128.11223	138.2
129.05161	92.1
129.07791	117.0
131.08586	325.3
132.08989	59.7
133.09982	249.1
135.08261	27.3
135.11647	464.0
136.0408	39.5
137.05995	969.0
137.09653	144.2
137.13347	408.9
137.41788	48.1
139.00783	89.3
139.07518	1444.2
139.11629	79.3
139.14804	236.0
139.18869	7.1
139.23793	8.1
139.42854	30.0
140.08665	35.6
140.98465	166.9
141.08246	133.1
142.0713	15.0
143.06679	168.9
143.10114	22.0
144.04733	60.8
144.09822	44.3
145.09975	151.4
146.09949	25.9
147.11623	376.5
148.12	81.5
149.05914	182.4
149.09431	275.6
149.13588	154.7
149.4346	23.4
149.4662	21.0
149.68484	11.8
150.47377	11.0
151.07333	339.3
151.11093	98.9
151.14653	177.5
153.05753	32.5
153.09218	337.3
153.12503	627.5
153.16034	38.0
153.19162	9.0
154.0446	71.1
157.10097	140.0
159.07948	84.6
159.11786	104.2
161.05426	126.2
161.09395	65.2
161.13359	400.0
161.29173	24.6
163.07645	86.5
163.10954	126.3
163.14835	612.0
163.20079	15.6
163.42366	9.0
165.05621	237.2
165.10364	6.1
165.12753	97.8
165.16405	262.9
165.21091	15.2
166.0627	275.9
166.09108	36.5
167.07088	760.7
167.14188	130.3
167.16637	11.6
168.11296	177.0
169.01692	27.6
170.99474	64.8
171.11093	71.4
172.08453	43.0
172.98885	90.4
173.09523	100.3
173.13022	214.2
173.22643	9.0
175.10878	141.5
175.15077	117.9
175.45427	8.0
175.84984	45.2
177.09048	3187.5
177.1628	190.9
177.18964	32.1
177.31206	22.1
177.59888	27.4
177.78265	30.5
178.02925	100.8
178.06096	23.0
178.09671	255.0
178.1627	6.2
179.06833	1297.2
179.13934	193.0
179.17824	142.6
179.28966	20.5
180.07224	105.7
181.08257	268.1
181.09914	137.2
181.12755	11.2
183.11261	182.0
184.03139	11.1
184.07298	349.2
185.12749	26.0
185.19049	77.4
185.77686	63.5
187.07457	92.4
187.11191	122.9
187.1478	886.5
187.19206	36.1
189.08841	50.2
189.12973	281.8
189.16287	108.9
189.18932	31.4
191.13907	103.0
193.01213	21.0
193.08644	638.8
193.125	130.0
193.14444	54.7
193.18918	62.8
193.41849	17.1
194.08891	41.5
195.09889	177.2
195.11026	133.2
195.14445	119.4
196.97502	254.0
197.04123	11.7
197.0919	50.9
197.21922	74.5
197.33109	9.1
199.10947	165.5
199.14488	208.8
199.20616	12.1
201.12691	19.6
201.16245	174.3
203.10893	668.2
203.14038	553.4
203.18143	202.8
204.11221	29.1
204.14534	142.1
205.12721	99.2
205.15451	628.9
205.19498	44.1
206.1591	189.1
207.10077	338.1
207.16943	211.7
207.19902	55.8
209.08865	19.7
209.1519	203.2
210.07535	62.1
210.11504	70.5
210.98364	28.0
211.13283	570.9
211.19615	6.0
212.55745	23.3
213.12822	98.3
213.16231	254.1
215.17958	215.9
216.34206	22.4
217.12004	249.2
217.16098	59.6
217.19344	211.8
219.1319	74.8
219.2093	152.8
219.73471	20.9
221.15465	290.7
221.18668	20.0
221.72452	23.0
222.15691	120.7
223.05803	122.9
223.16678	427.3
223.22874	12.1
224.17383	168.9
225.15466	71.2
225.18147	24.1
227.17422	68.2
228.18057	117.6
229.06691	233.1
229.11752	19.0
231.13503	169.2
231.17163	151.7
231.21115	189.8
233.15701	139.5
233.19029	114.4
233.23087	62.1
235.13196	121.8
235.16914	326.1
235.67514	32.0
237.14557	42.1
237.17874	75.9
239.14069	179.4
239.15901	239.5
240.18301	151.7
240.2402	11.0
241.16962	127.0
241.19206	366.3
241.26001	11.1
243.13358	53.9
243.20862	140.0
243.26465	5.0
245.15399	312.1
245.21379	8.2
247.1646	199.9
247.23305	75.3
247.89423	22.1
249.15532	126.9
249.18353	245.1
249.95241	132.0
249.98535	13.1
251.12498	11.3
251.19649	66.0
253.16219	78.1
253.69945	44.4
255.16449	106.5
259.10074	44.0
259.16446	186.3
259.21155	222.0
259.23126	209.5
259.27643	16.0
263.16519	66.9
263.20349	47.0
263.23868	27.7
265.18939	238.3
265.20914	119.5
265.7084	18.5
269.1543	77.2
269.22366	119.3
271.07504	20.4
271.11014	41.8
271.16898	68.1
271.21887	155.1
271.24057	252.5
271.30411	15.1
273.18149	151.2
273.21545	40.2
273.26077	181.1
275.16745	114.0
275.18939	127.3
275.27371	37.0
276.01157	77.1
276.24265	41.9
276.33548	20.7
277.18295	81.8
277.21896	392.1
277.27887	78.9
279.2327	219.3
280.17944	40.0
281.04944	119.5
281.22235	25.3
282.47171	20.3
283.2052	50.7
284.03442	35.0
285.22617	106.6
287.20309	96.6
287.23917	68.3
289.18365	84.1
289.21182	148.9
289.28479	156.1
289.35733	12.0
289.61832	26.1
291.19452	170.1
291.23074	341.4
292.01233	24.7
293.1825	78.0
293.22809	71.1
293.24915	107.1
295.14926	73.8
295.20642	22.0
295.22537	39.0
298.25986	107.3
298.69763	23.3
299.20615	68.0
299.23672	100.0
301.21832	93.1
302.02798	6.1
302.89557	36.8
303.14203	62.2
303.17136	36.4
303.22778	227.5
303.29849	6.1
304.14877	113.8
304.26828	14.0
305.21451	293.8
305.28323	162.5
305.34842	13.7
307.25839	142.8
309.22067	190.3
311.27197	11.2
312.15677	49.3
313.21216	232.0
313.25272	190.6
315.22882	152.6
315.26627	48.1
318.24969	28.2
319.22522	377.0
319.25815	96.6
320.19125	127.7
321.20578	56.7
321.23843	194.6
321.28445	22.5
322.21399	92.0
322.28262	15.4
322.79456	9.1
323.16684	41.4
323.2352	25.6
323.31961	25.7
324.23331	49.1
325.21106	127.0
325.28726	50.9
327.26251	97.3
329.21179	57.0
329.24741	280.8
329.28674	74.0
331.26166	88.4
332.23953	42.9
333.23907	256.4
333.27646	169.7
333.56696	24.2
334.27878	15.1
335.29379	44.1
335.48782	12.1
337.24301	83.0
339.84866	81.1
341.27899	149.9
342.20905	23.3
343.25928	166.3
343.29941	80.3
345.24631	78.0
345.26913	38.1
345.76404	10.7
347.25888	15.8
347.29593	407.8
347.35562	17.1
349.03662	54.6
349.26443	93.1
351.30984	21.9
354.45654	56.9
355.27649	149.8
355.53064	14.0
357.27438	32.2
357.33972	51.4
357.41901	16.9
358.55313	40.3
359.31812	58.1
361.27908	188.1
361.31683	83.6
365.22589	115.8
365.26843	136.1
365.31769	55.5
366.80292	23.5
369.32037	121.0
371.2944	12.2
373.28387	22.4
373.30978	136.1
373.36786	11.3
375.28061	239.8
375.30826	142.7
377.29565	29.0
381.34616	63.2
383.2464	73.5
383.32846	440.5
383.36603	231.2
384.0968	123.8
384.96039	36.7
385.11032	60.0
385.30322	52.2
385.34503	616.7
386.34805	113.3
387.31985	254.5
387.94885	33.9
389.30579	281.3
389.37387	24.2
390.11533	59.0
390.27588	15.4
390.31329	56.9
390.65811	35.2
391.31137	33.0
392.3027	48.9
393.3085	177.4
393.38474	8.0
394.57089	19.4
399.36401	706.2
399.61682	10.0
399.82501	10.1
399.9158	43.0
400.32675	50.3
401.33972	670.2
403.1666	35.2
403.32059	96.8
403.35602	1797.0
403.43549	7.1
403.55563	102.0
403.79407	21.4
404.12744	37.2
404.20419	8.0
404.28687	37.1
404.35175	93.9
404.36667	67.0
405.27606	38.7
407.14694	72.4
407.4834	51.2
409.30035	115.6
409.33911	220.1
410.30469	143.0
411.09406	59.1
411.27319	19.2
411.32446	2011.7
411.65707	17.7
412.18561	16.0
412.58099	18.2
413.80472	60.6
413.83911	39.0
413.8959	40.6
414.37299	10.7
414.72412	21.0
415.04987	118.2
415.13235	5.3
415.34885	116.8
417.13855	200.8
417.24741	83.5
417.32806	161.2
417.37161	1343.8
417.89575	15.4
418.1619	69.3
418.37939	58.2
419.26422	186.1
422.12949	55.8
423.25851	29.6
426.54181	11.0
427.19061	107.2
427.31519	71.7
427.35785	1104.6
427.98688	24.1
428.31329	217.9
428.35925	327.9
428.44162	6.4
428.62729	21.4
429.33447	402.6
431.086	63.3
431.17688	112.0
431.35001	87.2
432.06125	29.0
432.35696	242.8
432.43042	22.0
433.19696	43.5
445.26312	114.2
445.36755	3579.6
445.478	11.2
445.60339	31.0
445.77252	41.4
445.7944	19.0
445.83878	10.5
446.02051	27.5
446.19348	36.5
446.23819	77.1
446.33203	225.9
446.36917	649.4
446.6611	21.2
446.87985	8.1
447.20544	94.4
447.34827	478.4
447.66116	17.4
450.38034	32.0
463.24609	33.3
463.37381	2852.3
463.46967	45.2
463.67264	28.3
463.74802	48.7
463.87534	38.2
463.91638	39.8
463.98935	42.3
464.14847	88.5
464.27194	42.7
464.34085	168.0
464.38123	424.2
465.17151	19.1
465.30634	25.0
478.33304	365.8
480.85074	101.2
485.26117	23.1
501.55756	52.6
507.30566	29.1
557.9035	31.4
569.37665	44.5
615.39685	59.4
630.45813	89.2
743.52551	37.5
746.97437	37.0
768.6604	13.2
920.47095	21.7
1021.46143	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009I87
PEPMASS=463.378598
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 28.0681; sirius atomic difference: -1C, 4H, 6N, -3O; buddy atomic difference: 3C, 8H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009I87
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009I87
SCANS=2370
ADDUCT=[M+H]+
EXACTMASS=462.37129842
FORMULA=N/A
SPLASH=splash10-029j-2942300000-ac0376c86015aaf5fd4c
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
52.27502	272.0
53.39923	112.0
64.40736	188.0
65.00702	148.0
65.71738	216.0
67.21324	176.0
69.01794	216.0
79.54119	172.0
85.0295	288.0
88.92999	112.0
91.05715	308.0
91.81178	248.0
95.0106	240.0
95.08656	244.0
97.06582	240.0
97.10107	436.0
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105.06602	240.0
109.06654	220.0
110.10284	216.0
115.79602	244.0
117.75295	244.0
119.05078	272.0
121.06115	200.0
121.09834	200.0
123.04772	300.0
125.05235	216.0
126.92438	152.0
127.05654	212.0
127.26053	124.0
127.37717	96.0
128.06461	284.0
131.08086	276.0
135.08472	256.0
135.11937	280.0
137.05502	376.0
137.07199	184.0
138.08391	276.0
139.07683	584.0
139.40451	116.0
140.998	200.0
141.05937	216.0
145.09435	184.0
147.07892	144.0
149.06242	212.0
149.09154	248.0
149.13039	224.0
150.12733	128.0
151.07385	196.0
151.0934	164.0
152.07973	220.0
153.08647	232.0
155.08765	268.0
158.21254	276.0
159.10141	192.0
159.12387	192.0
160.08176	280.0
160.11601	148.0
161.06065	188.0
161.10103	152.0
163.07387	228.0
165.05313	480.0
165.08919	192.0
166.06374	196.0
167.07347	296.0
169.07698	204.0
171.11473	156.0
173.09146	152.0
173.52063	112.0
175.07164	280.0
175.11281	424.0
177.09102	184.0
177.13185	168.0
178.08878	268.0
179.06534	236.0
179.08804	228.0
185.08197	152.0
185.13065	188.0
186.09477	136.0
187.14299	236.0
189.05139	156.0
189.13066	204.0
190.13255	224.0
190.99969	176.0
193.08614	208.0
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197.02202	200.0
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204.1158	180.0
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205.19073	236.0
206.70554	140.0
207.10011	196.0
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213.12793	204.0
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223.65273	232.0
230.12311	228.0
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243.14227	276.0
245.15187	140.0
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255.20642	176.0
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260.17801	328.0
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263.16202	152.0
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265.21371	104.0
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273.15173	148.0
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297.15387	144.0
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323.11639	188.0
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335.2048	112.0
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339.28604	148.0
341.30655	204.0
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362.3067	192.0
370.56769	152.0
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386.23526	108.0
386.33682	180.0
386.3642	224.0
388.9826	116.0
396.2377	148.0
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397.71106	172.0
398.31781	152.0
399.3591	208.0
401.63739	104.0
402.19531	164.0
403.32031	392.0
403.35284	264.0
403.8714	116.0
404.35492	172.0
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411.28763	232.0
415.28836	208.0
415.31671	156.0
416.63028	204.0
417.37048	176.0
417.40155	184.0
418.36359	220.0
419.37357	136.0
420.46118	196.0
427.30811	100.0
427.3533	140.0
427.38208	108.0
428.26605	204.0
428.34012	128.0
429.30334	132.0
443.30814	160.0
445.36679	484.0
446.36636	188.0
447.27209	92.0
460.47202	196.0
461.26624	136.0
461.32291	176.0
463.23169	148.0
463.27609	100.0
463.3299	244.0
464.29764	156.0
465.32608	176.0
467.31796	156.0
478.51831	96.0
530.28882	92.0
650.85132	180.0
1645.29358	236.0
1771.02148	228.0
1865.73083	200.0
1881.74414	120.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009I88
PEPMASS=463.378614
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 28.0681; sirius atomic difference: 3C, 8H, -1O; buddy atomic difference: 3C, 8H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009I88
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009I88
SCANS=2371
ADDUCT=[M+H]+
EXACTMASS=462.371314153181
FORMULA=N/A
SPLASH=splash10-01ta-2943500000-056d2353eb8449e5c895
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
41.03746	36.9
43.01679	390.7
43.05322	55.2
43.12622	14.4
52.51751	14.1
55.01803	61.6
55.05463	203.4
57.0345	79.0
57.07	2379.2
57.2836	11.0
59.05113	37.9
60.0817	250.0
60.09942	31.1
60.56131	34.5
67.05457	566.5
67.0877	12.1
67.18433	6.0
69.07027	1590.9
70.07177	73.3
71.08555	1666.0
71.13203	6.1
71.42563	35.2
79.05479	185.3
81.06973	491.6
83.04818	369.6
83.08479	1252.2
83.12785	7.1
83.28411	8.2
84.06983	21.0
85.06224	120.9
85.10167	1193.5
86.09474	27.8
87.07957	41.7
87.10075	42.5
91.0526	312.5
91.29764	68.0
93.06839	701.4
93.11061	7.0
93.61133	30.1
95.08553	1228.9
95.12526	20.7
95.22321	30.3
96.04355	165.2
96.05781	224.3
96.09031	11.1
97.10178	1572.2
97.14024	18.0
99.041	73.8
99.05476	11.1
100.08571	102.0
103.02302	25.8
105.06698	99.1
107.08469	1305.9
108.08595	30.0
109.06531	79.7
109.1003	1329.6
109.27342	8.1
111.08037	557.4
111.11663	1115.5
111.18108	5.4
111.35032	26.7
111.68614	24.2
112.11624	34.4
115.07317	218.6
115.105	14.1
117.0709	80.0
119.0875	194.4
119.11908	7.0
120.08939	126.2
121.10078	765.2
121.78687	7.0
122.06863	109.0
122.10519	42.8
123.08011	108.6
123.116	633.6
123.15694	11.1
125.00059	51.3
125.05877	490.5
125.09459	239.2
125.13049	282.4
125.60028	38.0
127.07555	573.3
127.11048	349.3
127.55337	31.1
129.05351	67.7
129.08948	249.3
129.12843	16.0
129.74921	8.3
131.08505	489.9
133.10077	364.5
134.10413	98.4
135.0788	1049.8
135.11438	136.2
135.29369	29.1
136.08427	246.2
137.05936	1842.3
137.09233	140.1
137.13188	346.2
138.04759	126.3
139.00883	80.2
139.03339	53.7
139.07466	2251.3
139.25824	7.1
139.36824	33.7
139.44707	6.0
139.5659	32.1
139.92796	17.2
140.07906	70.2
141.09138	146.5
141.1676	43.2
143.08313	180.9
143.12541	126.8
143.14441	65.9
145.06596	13.3
145.10193	236.5
146.39775	37.1
147.04225	28.0
147.08124	288.7
147.1158	355.4
147.15556	7.1
148.98866	63.1
149.0576	196.1
149.09599	997.7
149.13097	433.8
149.54454	14.0
151.07512	522.1
151.10007	226.5
151.14851	273.0
153.09097	121.2
153.12698	170.4
153.34608	40.3
154.09778	151.4
155.06833	47.0
155.08618	115.6
157.08374	77.2
157.49844	37.4
159.07768	81.1
159.11609	355.0
160.12326	175.4
161.09685	185.0
161.13269	541.1
163.07605	99.9
163.11006	211.9
163.14769	1267.7
163.19984	17.0
164.15068	239.9
165.0545	567.6
165.08905	923.0
165.12628	156.6
165.16069	318.1
165.23727	11.0
165.47482	35.8
165.84526	24.6
166.09238	38.0
166.12375	15.1
167.07095	1111.5
167.10605	1023.8
167.13715	140.1
168.51489	34.0
168.74261	31.2
169.19234	152.3
169.70166	18.2
170.15945	104.1
170.96056	36.3
171.11594	201.3
171.13506	95.4
171.16983	182.7
171.71906	38.8
173.10056	29.3
173.13118	505.6
173.181	7.1
175.07545	46.1
175.11067	293.0
175.1438	268.2
175.45291	22.0
175.73927	49.8
176.14717	260.2
176.20012	11.0
177.05099	22.2
177.09132	8100.5
177.16277	228.2
177.30806	37.9
177.43472	17.0
177.45329	6.0
177.53682	25.0
177.57358	14.2
177.68964	40.2
178.0943	132.5
179.06953	1779.8
179.10561	366.3
179.14438	186.3
179.17834	302.2
179.22432	5.0
181.02487	138.3
181.0901	708.5
181.11743	350.4
181.15799	19.9
181.65019	10.7
182.06433	151.4
182.1209	6.0
183.09935	123.7
183.11539	192.6
183.25327	26.3
183.65858	28.1
184.07248	1593.3
184.23399	27.1
185.08806	100.3
185.13144	226.2
186.05592	28.9
186.13351	189.8
186.17924	12.3
186.30249	21.0
187.11191	353.6
187.14641	225.7
189.12834	79.3
189.16281	121.2
191.1425	233.0
191.17873	763.6
191.23158	10.3
193.08572	519.0
193.1235	165.4
195.1098	51.9
195.1389	175.5
197.07668	370.5
197.12968	207.5
199.14589	111.3
200.14952	49.3
201.16454	584.7
202.17056	94.7
203.10547	534.7
203.13998	190.5
203.17877	155.5
203.72282	44.2
204.11589	104.9
204.14005	42.0
204.17967	78.1
205.11928	173.0
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205.22923	15.0
206.16402	134.4
207.09842	44.8
207.13765	243.2
207.17349	177.3
207.20683	37.0
209.0175	91.6
209.12492	132.0
209.15379	56.0
210.15634	69.5
211.08148	221.2
211.09422	196.1
211.12869	1002.0
211.19496	9.4
211.46841	13.0
213.12044	55.0
213.15953	78.2
214.13249	65.0
214.16704	74.1
215.14159	83.5
215.18053	22.1
217.12041	481.2
217.15782	240.6
217.19037	81.0
219.13789	266.0
219.16925	288.1
219.21051	12.1
219.53401	40.5
219.92836	11.9
221.11552	272.3
221.15378	502.2
221.19006	64.5
221.22508	189.4
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222.08818	139.8
222.16054	121.3
222.42433	47.6
223.05594	67.6
223.13477	19.6
223.1694	1161.1
223.54541	34.7
224.17354	88.8
225.14586	192.0
225.16466	195.7
225.35326	7.1
227.79785	68.1
228.17853	118.7
229.15785	94.6
229.19377	174.1
230.19795	60.3
231.13806	704.5
231.21161	63.3
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233.22678	158.1
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235.23819	6.0
235.58929	13.0
236.17284	165.9
237.18336	206.2
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238.13228	107.2
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241.15613	71.9
241.19688	226.8
241.77502	15.2
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244.17986	63.0
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259.19846	34.6
259.24008	77.0
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262.65567	14.0
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263.23087	50.2
263.27014	109.1
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268.27731	8.0
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272.20944	54.0
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273.18912	92.1
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273.25638	104.9
273.77222	10.0
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275.25009	87.0
277.17758	48.1
277.21475	729.1
277.86118	19.1
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284.2063	174.6
284.25006	12.0
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285.21945	84.1
285.25482	75.2
287.20319	198.6
287.23465	89.5
287.26865	86.8
287.48444	29.2
288.24561	59.1
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293.22061	95.0
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311.27042	89.5
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317.1705	26.1
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317.85898	22.2
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323.23151	50.0
325.17294	34.5
326.2179	159.9
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327.25955	147.7
329.21191	5.0
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329.2825	347.3
330.24307	72.1
331.15955	72.3
331.21564	55.6
331.26294	110.7
331.58759	42.0
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333.27872	251.4
333.39444	39.1
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335.28329	14.0
336.24066	125.4
336.29971	6.4
337.11969	17.2
337.24741	16.1
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339.22815	81.4
339.8035	160.0
341.24405	12.5
341.31763	162.3
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344.17554	68.9
345.17905	241.7
345.24548	114.0
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347.29193	336.0
348.26434	29.1
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349.77679	35.2
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350.30591	64.2
351.21002	48.6
351.26254	145.4
351.30179	28.4
351.34573	6.0
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355.28738	75.2
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357.27621	20.0
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361.27304	167.7
361.31046	35.0
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362.31424	51.9
362.3403	24.9
365.31802	68.3
367.30426	80.0
368.30109	102.8
369.31445	49.1
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375.28555	421.1
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380.2196	43.6
382.31067	60.9
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399.3609	1281.1
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399.9364	58.5
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446.37122	533.3
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448.28021	150.3
448.34103	5.4
451.31705	21.0
463.20367	550.7
463.37244	4196.8
463.50687	35.9
463.54425	24.0
463.61914	23.2
463.74643	17.0
463.81467	18.0
463.94864	9.1
463.9823	60.4
464.21085	30.2
464.27866	40.8
464.34189	164.9
464.37732	187.5
464.59305	15.1
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465.42551	40.3
480.76489	46.3
491.42938	17.0
502.64334	30.0
504.34106	60.4
520.60974	21.8
539.24249	29.1
606.4809	35.3
615.40576	95.6
742.51532	122.0
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980.17609	93.4
994.39984	18.0
1014.19482	83.8
1051.33911	36.9
1114.45593	20.0
1133.13184	23.9
1138.0769	23.1
1171.95618	88.4
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009I89
PEPMASS=463.378868
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 28.0684; sirius atomic difference: 3C, 8H, -1O; buddy atomic difference: 3C, 8H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009I89
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009I89
SCANS=2372
ADDUCT=[M+H]+
EXACTMASS=462.371568103027
FORMULA=N/A
SPLASH=splash10-06vj-3932300000-da18ef22ef3b85957929
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
38.90075	27.0
39.02316	265.0
39.04844	8.0
40.97074	36.4
41.0395	294.7
43.01812	679.8
43.05518	927.6
43.0807	14.2
53.03972	264.0
55.01999	208.4
55.04396	15.2
55.05421	1203.4
56.87259	169.4
57.03178	136.8
57.07025	7023.8
57.12971	9.8
57.14939	7.2
57.17764	10.9
57.19433	92.0
57.3948	23.6
57.42482	8.2
57.49501	11.8
58.07082	40.6
59.04853	170.7
60.22361	43.8
67.01615	162.6
67.05448	1491.8
67.08756	28.9
69.03612	57.1
69.07011	3077.9
71.05034	249.5
71.08504	2683.8
71.25545	30.0
71.57404	103.1
72.08932	171.9
79.05427	388.5
80.06226	133.8
81.06963	2060.1
81.2847	22.2
81.40376	18.9
81.44207	8.7
82.07015	75.4
83.04897	624.3
83.08572	3031.2
83.23006	15.0
83.2589	40.2
83.31284	7.1
83.38905	30.3
85.0293	29.1
85.06175	71.7
85.10031	690.0
85.37276	19.0
85.4499	21.2
86.09415	60.1
86.80213	48.0
87.08128	219.3
87.20422	12.2
87.36808	34.0
88.11086	231.1
91.05396	421.6
91.10499	9.0
93.06937	3492.2
93.1226	20.3
93.1891	21.4
93.23502	45.1
93.26438	27.5
93.31319	34.7
93.36601	22.2
93.38956	28.9
93.44092	62.0
94.0178	14.0
95.0456	64.1
95.0856	3875.2
95.37756	22.0
95.38721	9.1
95.59671	34.1
96.08714	31.8
96.7941	15.1
97.06277	211.4
97.10082	3649.3
97.22567	32.1
97.30161	59.1
98.10205	23.7
99.0442	462.6
99.08247	82.1
99.11578	122.1
99.41526	30.0
105.06921	656.9
105.10742	11.1
105.31909	16.6
107.04974	91.0
107.08537	2603.3
107.14301	16.0
107.30515	53.0
107.33598	20.7
107.50011	75.3
107.53213	29.9
107.60417	20.4
108.08881	15.2
108.5619	33.6
109.06487	282.6
109.10075	2953.6
109.13966	46.6
109.28639	18.4
109.37387	65.1
109.46642	26.1
110.10407	28.4
110.89001	36.1
111.04265	151.3
111.08121	603.2
111.1168	2150.7
111.42565	33.8
112.12035	115.2
113.05787	131.2
113.09513	214.1
113.12994	10.2
114.09956	82.1
115.03738	101.6
115.14503	37.1
115.85213	53.8
116.43631	21.1
117.06812	319.9
118.22551	32.0
119.08335	427.3
119.1535	8.0
119.38517	30.1
119.4001	10.1
119.49618	12.9
121.06458	733.6
121.10069	1723.9
121.21616	38.3
121.58803	12.7
121.64903	21.1
123.0807	760.5
123.11673	1840.6
123.5705	40.0
125.06094	479.9
125.09696	563.2
125.13293	620.6
125.22669	13.2
125.35941	16.9
125.58369	10.7
127.03741	71.4
127.075	875.2
127.11143	1523.0
127.14536	40.2
127.32125	11.0
129.05647	40.7
129.12923	66.3
131.08548	835.4
131.12807	10.0
131.287	16.4
131.37512	31.4
131.72264	14.9
133.10164	499.5
134.56706	23.3
135.05545	69.3
135.0798	2196.7
135.11531	1668.5
135.19711	33.5
135.45602	37.5
135.48535	15.1
135.69095	20.8
135.83894	20.5
136.11842	107.3
137.05984	1160.1
137.0954	1029.6
137.13104	435.6
137.17755	24.1
137.19627	47.7
138.06049	23.3
138.14288	68.2
139.03679	247.3
139.07549	6131.5
139.10768	422.1
139.16098	5.6
139.52596	9.4
139.54596	32.1
140.07692	274.2
141.09009	507.6
141.12456	80.6
141.1619	74.4
143.08655	107.4
145.00029	10.0
145.10022	666.5
146.10332	123.5
146.95856	23.1
147.07742	45.1
147.11682	1090.0
147.16084	60.1
147.77312	39.5
148.11563	58.0
149.04202	88.5
149.06015	252.0
149.09483	3669.4
149.13208	848.4
149.20958	11.0
149.37555	22.0
149.4752	33.6
149.71976	30.4
150.09738	164.8
150.13525	147.8
151.07491	1153.7
151.10007	293.3
151.14687	274.5
151.18156	19.1
152.1127	117.0
153.09003	1438.2
153.12634	271.0
153.1624	119.1
153.3757	8.2
155.0699	737.1
155.18431	8.3
155.58507	68.1
156.05319	27.3
157.10141	701.4
157.14986	28.4
159.07822	123.0
159.11806	844.5
159.15721	26.0
159.27931	10.2
161.06253	35.2
161.09602	843.3
161.13148	941.9
162.12854	62.5
162.51976	20.4
163.07526	90.7
163.11108	819.1
163.14781	7102.1
163.28122	25.0
163.3212	34.1
163.35233	5.0
163.44122	24.0
163.53094	79.9
163.54796	43.0
163.61469	36.8
163.70827	11.1
163.74712	46.4
163.80154	39.5
163.84164	21.7
164.03474	83.6
164.11743	157.1
164.14725	144.5
164.18898	9.0
165.0536	1724.8
165.08887	1617.1
165.1292	119.9
165.16087	141.4
165.19489	12.6
165.7767	28.9
166.09816	6.4
167.07034	1442.0
167.10661	1682.9
167.13855	195.5
167.19467	31.8
167.78217	12.0
168.07509	12.0
169.10123	246.1
171.04565	31.1
171.11635	375.6
171.16389	6.1
173.09428	114.6
173.13062	546.4
173.18073	10.1
173.35471	37.0
173.67107	17.3
175.07213	225.1
175.11168	211.1
175.14676	875.4
175.20474	14.1
175.60214	12.6
177.09056	18206.8
177.16286	1219.8
177.20979	31.1
177.28677	16.5
177.31012	19.1
177.37035	29.8
177.41585	10.2
177.47485	37.2
177.54295	16.2
177.64401	79.2
177.66052	47.8
177.69003	30.0
177.92653	28.0
177.93578	28.5
178.09454	544.8
178.16299	57.2
178.40681	22.5
179.06956	1939.1
179.10242	199.1
179.14464	120.2
179.18314	117.9
179.45247	12.7
179.69861	43.0
179.73555	11.0
180.07629	172.0
181.08447	1458.7
181.12225	420.5
181.19424	119.0
181.43066	12.0
181.53499	14.1
181.6873	20.1
182.12114	69.0
183.10014	3081.4
183.27747	14.3
183.61188	24.1
183.81567	6.4
183.92331	33.5
184.02678	7.0
184.07199	623.1
184.11189	94.0
184.99063	46.5
185.07803	335.0
185.09312	345.9
185.13312	369.6
185.15036	335.8
185.20332	6.0
185.26935	26.4
187.11028	438.1
187.14754	2576.6
187.23723	7.6
187.5486	9.0
187.65631	15.9
188.08714	8.2
188.21747	21.8
188.70256	21.3
188.98697	35.0
189.09122	231.2
189.12665	807.1
189.16275	398.1
189.32944	10.5
189.50241	48.9
189.53262	5.2
189.5719	36.0
190.13002	190.8
190.23944	29.5
191.1053	248.1
191.14171	141.9
191.17624	163.0
193.05061	49.1
193.08745	584.9
193.11897	493.0
193.15779	117.8
193.19562	113.1
193.22447	45.4
193.72389	31.9
193.96077	30.8
195.097	189.7
195.11403	124.4
195.13629	226.1
195.62756	14.0
195.98233	186.8
196.02443	13.3
197.015	184.8
197.07756	486.6
197.13251	320.9
197.20027	43.2
197.76825	23.3
197.87914	44.1
199.11086	555.1
199.14372	65.6
199.17947	174.8
200.14622	38.7
201.08598	113.0
201.12212	169.4
201.16217	264.3
203.10765	622.8
203.14336	578.2
203.1754	135.4
203.57906	20.3
204.70203	39.7
205.05077	41.0
205.12086	492.4
205.15834	5262.5
205.21146	160.6
205.26459	11.1
205.33438	20.2
205.3501	92.7
205.4091	20.5
205.64421	92.2
205.8634	70.1
205.89302	6.0
206.15767	117.9
207.09851	317.1
207.13715	556.5
207.209	174.1
208.09929	13.2
208.1344	10.0
208.21468	37.0
209.11285	56.8
209.15395	199.4
209.40048	20.0
210.11664	141.1
211.09692	173.7
211.12984	572.3
211.36124	82.8
212.13266	67.4
212.75536	18.1
213.12387	283.9
213.1646	184.0
213.18129	150.4
213.21489	133.5
214.12749	122.1
214.16577	119.7
214.89395	164.4
214.94208	14.0
214.97267	30.2
215.14252	203.6
215.17751	322.8
215.23282	5.2
215.59007	12.0
215.89143	20.2
217.04688	107.3
217.12106	878.1
217.15788	728.6
217.21501	11.4
218.00269	60.4
219.13771	262.5
219.17723	27.1
219.21214	167.4
219.71049	51.6
220.42719	57.0
221.11784	308.8
221.15417	430.4
221.22046	208.3
223.1389	27.9
223.16905	6723.5
223.24968	27.0
223.40558	33.5
223.44717	12.4
223.59274	20.0
223.70193	21.1
223.72722	18.2
223.79573	12.5
223.85802	44.0
223.88144	36.4
224.16817	196.7
224.23801	6.0
225.16711	388.0
225.22546	14.1
225.92841	8.2
227.11664	76.6
227.1445	362.6
227.17162	129.2
229.11765	11.0
229.19775	353.1
229.27791	15.6
231.13684	760.6
231.1702	439.0
231.20857	126.3
232.17088	124.6
233.15401	506.2
233.23112	143.3
235.13695	408.4
235.16911	732.7
235.20082	330.4
235.24272	152.6
235.27419	32.8
237.16338	164.6
237.18109	138.3
237.52817	11.2
238.18294	169.0
239.10535	133.0
239.15762	290.4
239.65462	16.2
240.13016	34.9
240.14874	13.0
241.19011	105.0
242.99176	56.0
243.02864	22.6
243.17188	235.4
244.21306	105.2
245.15508	357.7
245.186	321.4
245.22131	230.4
245.26805	7.2
246.15681	178.8
246.20088	13.1
247.16365	131.3
247.24167	133.3
249.18341	923.6
249.25478	82.0
249.30437	6.1
249.37009	46.1
249.43057	5.2
250.17245	51.0
251.19859	560.9
252.24193	102.4
253.03416	157.5
253.09464	8.1
253.19412	140.7
254.04887	65.4
255.17352	268.1
257.18701	236.8
257.22574	135.2
259.16718	290.8
259.2063	267.3
259.23914	288.7
259.61624	33.7
261.18237	241.4
261.25223	119.9
261.85663	27.2
262.09955	85.9
262.16055	10.1
262.22284	46.1
263.16266	309.4
263.19922	388.3
263.271	50.1
263.86346	14.5
263.96552	37.0
264.08856	99.8
264.17603	123.6
264.80127	80.6
264.84042	8.7
265.08664	151.2
265.17578	139.1
265.21677	88.0
266.22467	48.0
266.91736	30.4
267.21286	33.1
269.19095	69.3
269.22122	27.5
270.18866	59.9
271.1626	90.6
271.19577	39.5
271.87274	96.0
272.15274	59.0
273.18701	325.0
273.21225	242.7
273.25278	219.3
275.16245	65.3
275.20157	164.5
275.61774	27.4
275.75586	30.0
275.80496	17.9
276.02158	17.2
276.08344	18.2
276.2012	190.1
277.18198	80.0
277.21625	843.4
279.17358	36.5
279.21155	226.5
279.26068	41.1
280.7619	14.3
280.82068	106.1
281.14148	70.0
281.18756	39.6
281.23465	39.2
281.71799	15.1
282.04779	75.0
283.20065	214.0
283.24005	253.8
285.17917	79.4
285.22037	69.9
285.68976	30.0
287.17374	82.0
287.19998	283.1
287.26901	117.0
288.20517	25.4
289.20541	218.2
289.25098	56.0
289.28244	344.9
290.29111	100.3
291.19464	491.9
291.22809	387.6
291.26715	1291.0
291.35941	5.1
292.48126	17.3
293.20624	107.9
293.22372	142.3
293.25317	79.5
293.31628	134.0
295.21649	84.2
295.24368	125.0
295.29727	28.0
297.21808	103.3
298.85147	34.2
299.12	153.9
299.14209	89.8
299.20276	314.1
299.23071	126.0
299.26569	63.4
300.22998	61.2
301.21146	300.6
301.25421	123.8
301.9859	49.6
302.21637	98.8
303.03247	75.0
303.22812	219.8
303.26392	207.5
305.20877	735.5
305.2468	400.2
306.10049	13.9
306.22626	81.3
307.23682	253.0
307.26056	521.1
307.3017	788.0
307.3761	10.1
307.57733	38.1
307.62625	31.1
307.91898	31.9
308.24182	36.9
308.29999	141.5
309.13315	156.0
309.19043	9.1
309.22107	46.6
309.25458	135.0
310.70398	14.3
311.1933	101.9
311.23242	109.6
312.7084	10.4
313.21606	87.6
313.25357	157.7
315.2309	336.5
315.26584	169.6
316.09857	101.3
317.20865	150.0
317.2464	242.4
317.28888	66.0
317.5556	52.9
318.13773	18.0
318.21304	27.7
319.06427	75.3
319.22546	632.4
319.25998	1260.8
319.30002	213.1
319.48566	12.2
319.59625	34.5
320.22104	52.2
320.26151	72.0
320.3978	24.9
321.23703	300.7
321.27509	120.1
321.34067	5.0
322.18277	15.2
322.2142	57.6
322.28879	52.1
323.22937	55.0
323.2645	112.8
323.84396	77.8
325.21799	157.3
325.24866	149.0
325.28918	145.2
326.00137	113.9
327.23407	245.6
327.26642	180.7
327.30414	79.6
328.95941	19.1
329.24271	180.9
329.27985	373.8
329.60941	18.1
329.81146	17.1
331.22275	144.9
331.2572	460.0
331.30634	48.0
332.17386	38.7
333.19092	113.2
333.24445	493.4
333.2803	454.8
333.34491	5.1
333.52271	9.0
334.24219	137.1
334.98502	5.0
335.18234	28.1
335.21954	109.1
335.29343	166.0
335.35614	8.2
335.70844	132.1
337.25156	99.7
337.29315	8.1
337.9715	71.2
339.13589	47.6
341.02469	106.9
341.23749	39.1
341.29971	82.1
342.01108	103.5
343.25961	78.6
343.29892	180.0
344.05331	44.6
345.27744	288.1
346.29474	29.7
347.14349	87.8
347.18616	5.1
347.24603	327.4
347.29266	807.6
347.33252	231.2
347.41415	14.0
348.2612	175.9
349.23547	200.6
349.30292	32.5
351.16031	96.0
351.25577	69.0
351.30188	158.3
353.27881	36.3
355.26001	93.6
355.28836	60.0
355.32968	22.3
355.8223	82.8
357.26886	149.6
357.35608	146.2
358.11249	36.1
358.27441	34.4
359.29172	47.1
360.09698	38.8
361.22577	23.0
361.27783	222.7
361.31009	193.1
363.24408	38.0
365.24762	81.2
365.32104	160.2
365.884	40.4
367.80176	43.0
367.8717	18.0
368.25867	53.0
369.31277	38.5
370.10828	95.9
370.31232	99.9
371.29584	26.3
371.35132	227.0
371.42868	11.0
372.29901	43.4
373.38828	32.3
373.40701	17.3
374.28247	54.0
375.29202	558.6
375.32755	130.8
375.36832	22.4
375.42331	28.9
377.26343	221.1
377.30109	101.1
378.49924	49.8
378.52628	9.1
380.35141	30.0
381.28006	76.3
381.34579	250.3
382.07333	62.6
382.34973	64.5
383.29596	131.8
383.33499	507.4
383.91742	36.4
384.21106	34.9
384.29669	159.4
385.30136	240.3
385.34384	618.9
385.75934	11.0
385.89069	28.0
386.3541	53.1
387.14716	22.7
387.28192	53.9
387.32318	1109.6
387.62509	42.4
387.91385	34.7
389.30542	507.6
389.37756	139.4
389.4899	30.2
390.30106	67.0
391.27521	72.4
391.33228	27.0
392.2142	115.5
392.29568	194.4
393.20914	30.1
393.31213	589.7
393.38498	6.0
395.20801	14.1
396.68192	28.3
399.32092	178.6
399.36057	2491.2
399.44037	28.8
399.6171	12.0
399.7717	57.6
399.80292	31.0
399.97528	21.4
400.02844	25.6
400.21207	44.2
400.29407	24.1
400.36252	218.1
400.86868	20.4
401.29474	82.4
401.33829	1230.5
401.42661	10.1
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478.1694	43.1
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489.28122	10.7
533.66736	14.2
537.37042	5.0
549.43713	42.0
561.70258	45.2
598.91864	15.2
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630.38495	31.1
651.15076	78.8
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686.16119	128.1
686.35016	62.4
729.43713	15.3
743.51996	7.1
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802.7334	34.8
826.00879	39.8
856.70038	6.4
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1021.4408	12.1
1032.93176	24.1
1117.45569	55.2
1135.61584	8.1
1138.38599	12.1
1156.91724	21.6
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009I8A
PEPMASS=463.379171
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=33.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 28.0687; sirius atomic difference: 3C, 8H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009I8A
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009I8A
SCANS=2373
ADDUCT=[M+H]+
EXACTMASS=462.37187113
FORMULA=N/A
SPLASH=splash10-005a-1888911200-281d80f22c8be91bee94
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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BEGIN IONS
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DATACOLLECTOR=helenamrusso
SMILES=N/A
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END IONS

BEGIN IONS
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=33.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
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SPECTRUMID=GNPS2LIB00000009I8C
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009I8C
SCANS=2375
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MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
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END IONS

BEGIN IONS
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PEPMASS=463.396904
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=33.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 28.0864; sirius atomic difference: -5C, 8H, 1B, 5N) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
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SPECTRUMID=GNPS2LIB00000009I8D
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009I8D
SCANS=2376
ADDUCT=[M+H]+
EXACTMASS=462.38960447
FORMULA=N/A
SPLASH=splash10-03xr-0533900000-450351ead1e6be0bf1ee
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
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INSTRUMENT_MODEL=maXis impact
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431.26276	212.0
433.74353	20.0
442.17694	20.0
443.34793	288.0
443.4404	36.0
444.31161	216.0
444.35107	228.0
444.93625	52.0
445.29959	212.0
445.36664	360.0
445.40186	136.0
445.99786	56.0
446.32541	92.0
446.3736	316.0
447.34784	248.0
447.38495	176.0
448.33334	128.0
448.41531	180.0
448.89117	88.0
455.12567	20.0
457.25732	96.0
460.37027	128.0
460.93353	120.0
461.32202	556.0
461.36069	980.0
461.47577	192.0
461.85596	256.0
462.15936	72.0
462.25339	180.0
462.36075	720.0
462.51416	44.0
462.56976	180.0
463.2706	204.0
463.32321	1332.0
463.39883	956.0
463.50235	188.0
463.6265	52.0
463.65646	56.0
463.96045	76.0
464.01614	80.0
464.1489	52.0
464.26456	152.0
464.32294	640.0
464.39481	828.0
464.42767	212.0
464.43625	452.0
464.54733	32.0
464.68875	92.0
464.99307	76.0
465.24487	256.0
465.33221	1668.0
465.40793	312.0
465.47763	116.0
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465.81656	48.0
466.33328	740.0
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466.52765	188.0
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467.22934	96.0
467.31097	168.0
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467.86127	44.0
468.99292	116.0
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471.19992	20.0
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480.58078	20.0
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485.37817	144.0
510.49927	20.0
514.81616	20.0
534.70837	20.0
564.71497	20.0
572.90356	20.0
579.47015	116.0
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624.04773	20.0
636.24982	108.0
643.06299	20.0
646.70312	20.0
657.37408	140.0
707.13477	20.0
709.55292	20.0
728.86926	20.0
729.85718	20.0
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763.64734	20.0
778.27014	20.0
780.1015	20.0
801.21552	20.0
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856.76666	20.0
860.50092	124.0
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893.8739	20.0
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937.31671	20.0
952.66888	20.0
955.0144	20.0
1027.84265	20.0
1049.43481	20.0
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1066.81812	20.0
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1112.79724	20.0
1121.98157	20.0
1127.51562	88.0
1127.94287	20.0
1129.32544	120.0
1173.15662	20.0
1191.43591	20.0
1196.38196	20.0
1197.02844	20.0
1216.42114	20.0
1220.55725	32.0
1235.9137	20.0
1268.1814	20.0
1271.31982	20.0
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1319.45984	20.0
1356.1593	20.0
1367.68567	20.0
1397.7218	20.0
1442.2738	20.0
1478.73523	20.0
1493.91907	20.0
1500.51172	20.0
1505.6991	20.0
1506.16199	20.0
1511.8075	20.0
1513.55493	20.0
1526.83337	20.0
1535.88928	24.0
1536.16199	20.0
1569.15784	20.0
1589.3916	20.0
1635.30896	20.0
1643.99524	20.0
1677.8385	20.0
1718.08643	20.0
1733.11719	20.0
1737.9043	20.0
1744.9397	20.0
1783.54407	20.0
1845.56775	184.0
1848.61804	20.0
1867.63464	20.0
1873.4043	20.0
1899.21313	20.0
1952.67822	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009I8E
PEPMASS=464.374146
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 29.0636; sirius atomic difference: 2C, 7H, 1N, -1O; buddy atomic difference: 2C, 7H, 1N, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009I8E
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009I8E
SCANS=2377
ADDUCT=[M+H]+
EXACTMASS=463.366845740771
FORMULA=N/A
SPLASH=splash10-08mr-3963300000-7be5c58c6891fce8c9b0
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
43.05479	938.0
44.87538	29.2
46.06502	42.0
53.03825	64.1
53.27166	14.7
55.0181	110.4
55.05351	187.3
55.07048	29.3
56.62823	77.1
57.07093	572.0
57.09947	17.1
57.24321	34.0
58.07304	108.3
67.05433	418.4
69.07069	392.6
70.07138	35.6
71.08506	735.3
71.12321	16.2
79.05315	842.9
79.09747	18.3
79.1043	7.0
79.29618	9.1
79.49821	64.7
80.05769	257.3
80.09715	13.1
81.0694	1911.6
81.3605	22.5
82.72016	23.4
83.0146	38.3
83.04719	149.5
83.08546	1170.6
83.11916	36.0
85.0295	46.2
85.06487	190.7
85.1013	312.1
87.04194	42.2
91.05547	353.1
91.09818	6.0
91.62669	62.0
93.06924	1633.9
93.26598	9.2
94.0754	74.4
94.45461	32.7
95.08511	2714.3
95.41662	27.2
97.06394	178.8
97.10036	1079.2
97.14322	10.2
100.12054	115.2
100.96838	28.3
101.05843	90.0
105.06787	460.2
107.08571	2038.3
107.33366	6.1
107.47446	19.0
109.10017	1354.2
109.15033	17.3
110.10043	22.0
110.9781	107.8
111.07993	110.6
111.11587	358.2
111.65744	80.9
112.07946	8.0
113.09418	27.0
114.04156	26.0
115.07073	74.6
115.96104	25.2
116.98676	26.6
117.06754	164.3
117.10472	6.0
118.07357	42.2
119.08411	459.8
120.30244	11.0
121.06258	283.3
121.10104	1477.2
123.04256	256.3
123.07991	401.3
123.11604	587.7
123.2691	27.2
124.00454	183.0
124.16245	16.0
125.00119	85.5
125.09462	48.3
125.13387	180.5
127.10831	152.8
127.14243	9.4
129.06715	44.6
131.08444	485.0
132.08896	141.4
132.12927	5.1
133.09943	773.5
133.28258	36.1
134.1024	114.1
134.15968	10.1
134.23	37.9
135.08043	2004.1
135.1158	750.6
135.17868	9.8
135.23335	48.9
135.44765	26.0
135.49652	26.3
135.58937	6.0
137.06097	217.3
137.09383	719.9
137.13089	455.5
137.34882	16.9
137.56451	18.2
138.06499	180.6
139.0744	589.3
139.11143	131.6
140.07976	126.4
140.11394	76.4
141.08994	316.6
141.12874	128.0
141.54677	30.8
143.08057	16.9
145.06371	237.7
145.09932	931.1
145.38556	8.2
146.02858	28.7
147.0799	252.0
147.11491	291.1
148.84848	11.0
148.91447	32.9
149.09624	1722.8
149.13	339.3
149.18929	13.9
149.48982	17.0
149.77715	68.4
150.09926	213.1
151.14854	125.1
152.1499	35.6
153.09201	1081.3
153.29362	27.0
153.84956	16.0
155.10791	87.1
155.14198	21.1
155.18349	63.0
157.10168	277.9
157.11943	114.0
157.1503	5.2
159.08173	53.6
159.11411	189.9
159.26173	17.6
159.45255	11.4
160.0822	130.3
161.09315	34.3
161.13245	754.3
161.42834	18.0
161.58784	48.2
161.85553	6.2
163.10463	197.2
163.14789	3023.0
163.31207	21.0
163.36984	16.0
164.118	57.2
164.15227	131.2
165.09175	127.0
165.12531	255.6
165.16293	361.9
166.05214	15.3
167.06908	56.0
167.10648	1644.2
167.1427	231.1
167.17883	12.2
167.25092	27.6
167.37784	7.6
168.06848	104.8
168.13802	31.9
168.99498	26.9
169.59306	33.0
170.99646	17.7
173.13161	567.0
173.62846	31.2
175.10884	326.0
175.14841	362.7
177.08984	1307.6
177.12555	453.5
177.16145	215.3
177.3793	18.1
177.46281	15.6
177.50975	10.7
178.09425	257.3
178.16908	61.2
179.06569	138.7
179.13731	146.8
179.17139	195.7
179.95061	121.1
180.07123	142.0
181.08458	211.0
181.12195	446.8
181.16183	139.8
181.19777	69.6
181.83344	24.8
182.00531	74.3
182.07066	153.0
183.09842	67.6
183.11716	205.3
183.16452	6.1
184.07144	362.1
184.10236	80.2
184.23557	34.1
185.00914	28.3
185.06966	16.5
185.13071	154.7
186.13441	89.8
187.11275	236.0
187.14752	2181.3
187.6579	36.5
187.91452	100.2
188.15286	330.5
188.20113	21.4
189.08987	77.0
189.12799	7.0
189.16216	280.6
190.17186	89.1
191.1425	138.9
191.17894	803.9
191.23332	33.0
191.31508	18.0
191.63748	68.0
192.18199	84.0
193.12143	207.3
193.19336	91.4
194.08978	18.5
194.1955	17.8
195.11946	39.0
195.13875	29.0
196.97531	86.6
197.07884	91.0
197.1339	259.6
197.97348	59.4
199.1078	83.3
199.14915	119.1
201.16469	23.9
201.4391	129.1
203.10779	174.1
203.14159	416.7
203.17867	513.9
204.14546	85.3
205.15805	3933.4
205.50859	20.8
205.63812	17.0
205.96722	12.1
206.12932	119.5
206.15959	121.5
207.13391	181.8
207.17451	115.3
207.214	149.3
207.9854	135.2
208.11461	139.9
208.17456	45.9
209.11064	55.2
209.14906	27.2
209.18082	15.4
211.13002	38.3
212.13666	33.3
213.12079	95.0
213.16026	98.7
215.10553	39.1
215.14401	236.9
215.17755	60.3
215.63213	50.5
217.15892	340.1
217.19478	237.2
219.13664	143.8
219.16812	98.2
219.20795	81.9
219.37511	13.8
219.55496	9.4
220.05067	95.9
220.52055	51.1
221.15234	664.0
221.80721	14.0
221.99036	45.9
222.15192	199.1
222.20215	12.0
222.32591	16.9
222.99706	163.7
223.06319	60.0
223.11012	30.9
223.16942	3979.6
223.48323	30.1
223.9306	19.7
224.1718	402.4
225.16269	69.6
227.14186	158.1
227.18098	242.1
229.07547	82.0
229.14851	96.3
229.1947	286.4
229.75995	14.1
230.32986	28.3
231.13751	338.3
231.21089	331.7
233.15283	48.8
235.16739	231.9
236.00879	19.0
236.16855	132.0
237.18362	338.3
237.22935	9.6
239.17607	245.1
240.1223	50.7
240.16595	76.7
241.19386	278.0
242.18916	46.2
243.17709	141.8
243.20876	168.2
245.1516	231.5
245.18362	99.5
245.22458	311.1
245.27005	37.2
246.00471	64.5
246.15115	38.4
247.02586	86.9
247.16681	294.0
247.23851	107.7
247.66171	32.3
247.80162	21.4
249.14296	175.8
249.18155	154.8
249.22704	51.0
250.14235	92.0
250.18939	120.0
251.16454	122.3
251.2018	58.0
251.68152	46.5
253.15558	84.9
253.19728	342.1
254.15953	121.0
254.19308	13.8
255.17564	54.5
255.20819	187.0
257.15231	591.1
257.19113	713.1
258.15591	102.0
259.12115	27.7
259.16919	179.1
259.19983	102.2
259.24133	173.2
261.13647	34.0
261.1857	124.0
262.22107	244.5
262.28027	11.3
263.16302	208.4
263.19629	127.4
263.23035	9.1
264.04553	183.9
264.06784	48.1
264.16864	42.4
265.17709	96.9
265.21851	311.6
266.22165	103.9
267.20959	250.8
267.28641	5.0
268.21426	176.1
269.18872	36.3
269.22638	310.2
269.29712	6.0
270.23123	133.4
271.03128	44.7
271.05768	43.0
271.16586	48.3
271.20074	95.0
271.2413	111.1
271.79172	84.8
273.25281	51.5
275.16052	162.1
275.19849	89.8
276.20087	128.5
277.18967	58.0
277.21854	117.1
277.23819	74.2
277.80701	36.7
278.05869	156.1
278.21512	147.2
279.12314	35.8
279.23062	330.8
281.04663	28.2
281.18869	73.8
281.22916	249.4
282.23471	68.7
283.20901	119.0
283.23926	245.8
285.12573	133.1
285.18784	334.5
285.2153	103.4
285.26633	16.0
286.18942	160.5
286.2226	241.7
286.27103	12.1
287.19797	552.7
287.23404	404.6
288.08389	227.7
288.13983	6.0
289.17859	278.8
289.28571	101.2
290.16962	22.3
290.20959	23.1
291.20911	196.6
291.22427	199.0
292.23621	80.3
293.22787	183.8
293.30008	8.2
294.02585	20.0
294.24655	103.0
295.20883	56.0
295.23843	67.5
295.79926	18.2
296.06644	107.4
296.24387	155.1
297.21872	13.6
297.25519	82.2
298.25635	31.5
299.19891	825.1
299.23444	508.0
299.2963	15.1
301.06772	183.4
301.21436	95.9
301.25055	39.8
302.09961	50.3
303.15942	124.4
303.2316	232.5
303.27432	107.0
303.53516	30.7
303.78937	20.6
304.22864	29.1
304.52017	7.2
305.24384	525.7
305.32446	13.2
306.24689	302.5
306.29904	8.6
307.18433	32.2
307.26215	184.7
308.30063	19.2
309.22186	551.2
311.08716	133.6
311.26587	122.0
313.21292	570.4
313.25134	607.0
313.95279	81.3
314.2233	232.9
314.29141	10.0
315.23117	114.6
315.27307	323.0
315.97696	18.6
317.20493	54.9
317.24509	523.8
319.13766	67.5
319.26236	140.0
320.22534	42.1
321.20306	20.3
321.26743	120.0
322.2413	108.7
323.23871	135.3
323.84579	133.9
325.24545	100.1
327.23419	146.5
327.26352	357.5
327.65515	22.0
329.24911	29.5
329.2785	124.5
329.3186	8.0
330.25125	29.6
331.22235	108.3
331.25842	107.6
332.2627	120.6
333.07788	34.3
333.27567	165.4
334.24805	62.5
334.27637	150.1
335.2735	173.6
336.22263	56.9
337.24603	85.8
337.28659	27.6
337.83157	111.7
338.81433	32.0
339.64328	113.2
339.83188	88.9
339.88419	37.1
341.24426	495.6
341.2796	104.4
341.55392	86.0
342.88483	17.0
343.2641	46.2
345.23642	122.0
345.27783	337.9
346.23254	41.9
346.27515	108.0
347.09259	92.9
347.29236	106.2
348.29239	84.8
348.67462	5.0
348.75674	33.0
349.23218	75.0
349.42102	6.4
351.24857	48.1
351.64618	28.2
352.69034	8.0
353.8118	26.8
354.32587	99.3
354.8269	42.9
355.26508	173.4
355.30426	70.5
357.80237	52.1
359.25803	9.0
361.02545	41.6
361.07413	57.3
361.70779	94.2
363.25064	175.0
363.54083	39.6
364.24622	49.4
364.80914	126.7
365.28354	87.0
365.31671	199.2
365.84637	9.0
367.79285	114.0
367.97272	25.8
368.32043	10.9
368.76459	90.6
368.80191	123.8
369.06097	74.4
369.28204	128.1
369.31561	353.1
369.37253	28.8
370.2832	47.6
370.81155	13.3
372.27316	19.1
373.26651	44.5
373.30811	71.4
375.30472	126.1
375.59512	32.7
377.26276	62.7
377.64001	34.1
382.55618	29.2
382.88116	37.2
383.01123	32.1
383.15228	51.1
383.33023	476.8
383.39246	9.0
383.82761	83.4
384.32126	89.2
385.2789	70.9
385.31076	524.3
385.80984	41.3
386.33871	131.0
387.3241	1687.5
388.32791	319.2
388.77017	45.1
389.29898	69.5
389.71021	26.1
390.30377	153.9
391.34	150.2
393.31458	883.1
394.47552	7.1
399.81467	69.4
400.20956	22.7
400.36081	401.9
400.4472	22.7
401.1727	48.0
401.34085	2754.3
401.44714	14.4
401.63995	14.1
402.09531	27.8
402.22775	17.2
402.34238	265.8
402.37131	165.3
402.74515	43.6
403.35034	24.6
404.15271	61.8
404.3558	439.1
404.5816	7.1
404.74698	52.2
405.2897	17.1
405.35953	143.7
409.30789	231.1
411.32346	3014.0
411.47263	33.1
411.59253	16.0
411.76193	15.5
411.96658	32.6
412.09457	14.9
412.32904	458.2
412.8493	16.1
413.26132	28.3
413.80554	80.7
414.22125	33.6
414.80081	127.7
414.84064	126.8
416.07709	15.6
418.37161	597.4
418.41702	110.8
419.25366	29.4
419.36334	154.3
421.28632	27.0
422.48007	43.4
423.15317	100.9
424.25223	145.5
427.05927	53.6
428.32639	41.5
428.36227	837.2
429.33282	2039.5
429.42081	9.0
429.93842	26.5
430.29013	25.6
430.34085	224.2
431.79486	63.2
436.38022	61.0
445.5159	69.0
446.33212	235.1
446.37302	921.1
446.84613	54.0
446.92227	99.2
447.25943	96.8
447.34805	1601.5
447.43152	11.6
448.04364	12.1
448.21298	32.1
448.3381	110.0
464.27362	105.1
464.33981	242.7
464.3761	705.2
464.48209	15.7
464.67117	187.3
465.21628	21.5
465.26215	29.5
465.28647	66.7
465.34576	39.0
465.38708	156.3
466.14679	41.1
491.33347	84.6
562.96332	51.3
677.67206	8.0
685.77148	21.9
689.35486	7.0
711.59656	27.4
1037.64758	111.1
1147.36682	24.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009I8F
PEPMASS=464.374161
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 29.0637; sirius atomic difference: 2C, 7H, 1N, -1O; buddy atomic difference: 2C, 7H, 1N, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009I8F
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009I8F
SCANS=2378
ADDUCT=[M+H]+
EXACTMASS=463.366860766602
FORMULA=N/A
SPLASH=splash10-0c00-2953300000-41b93adc1266d140e7e1
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
41.03843	80.7
41.15339	22.1
43.0173	441.7
43.05458	312.8
43.08075	7.3
43.17197	12.0
50.0378	14.3
55.01717	108.5
55.0541	1287.1
57.03406	135.1
57.07028	3010.6
57.11053	25.5
57.19944	17.3
58.07466	261.4
58.11351	5.0
59.04929	168.4
67.05447	1852.3
67.08449	21.5
67.19359	22.9
67.2505	19.0
67.35265	29.1
67.37319	12.2
68.05763	129.4
68.57162	30.0
69.03438	226.0
69.07023	2666.2
69.25291	35.3
69.30547	16.0
69.47594	24.0
70.0742	105.1
71.04896	401.7
71.08582	1193.3
71.24946	18.1
71.52566	54.2
72.08987	129.0
73.47633	12.4
77.03963	154.1
77.22282	32.2
79.0546	1083.5
80.0547	281.2
80.63354	9.2
81.06979	3093.2
81.11133	34.6
81.17458	19.2
83.04843	275.5
83.08579	1990.4
83.23482	32.3
83.32259	25.4
83.54146	36.2
83.64639	10.1
84.08746	34.0
84.17436	7.3
85.02845	125.1
85.06374	589.5
85.10176	1014.9
85.34376	25.5
85.38232	20.1
85.55272	48.7
86.06813	49.0
86.09964	133.2
87.04444	240.9
87.34071	35.5
87.46775	53.7
91.05416	717.4
91.08852	17.2
92.05513	131.5
92.81518	23.7
93.06998	5501.8
93.31911	18.9
93.39963	9.2
94.07172	53.3
95.04753	152.0
95.08527	4994.4
95.27394	43.1
95.36324	13.1
95.38274	28.3
96.05281	162.6
96.08823	185.3
96.12458	10.0
97.06538	457.6
97.10117	1387.3
97.31471	66.0
97.41122	75.3
98.06749	39.0
98.10143	294.7
98.13153	20.2
98.17259	50.6
99.04263	260.9
99.07808	196.4
100.08284	61.0
100.09612	21.0
100.11936	309.0
101.05892	289.0
101.10745	36.8
105.06987	1816.4
107.03242	55.6
107.04902	171.7
107.08539	7444.1
107.18999	15.8
107.32821	84.9
107.39143	43.5
107.5212	38.5
108.08975	70.7
109.06451	447.8
109.10091	5361.4
109.22379	39.1
109.46497	40.9
109.59606	10.0
110.06706	117.0
110.10247	96.7
111.04304	26.4
111.07575	98.2
111.11626	569.7
111.27006	32.3
111.32979	19.0
111.47181	26.8
111.59418	37.7
112.12	279.7
113.06057	173.6
113.09522	73.1
113.14239	14.0
114.13622	129.0
115.07441	78.6
117.06914	515.6
117.11759	7.6
119.08632	2505.8
119.16479	12.0
119.49909	57.2
119.95372	93.5
121.06406	1200.8
121.10147	2740.1
121.26109	35.1
121.45348	61.7
121.4791	8.4
122.0662	72.5
122.10395	249.5
123.07812	846.7
123.11652	2537.9
123.4931	13.1
124.08548	49.4
125.00206	17.4
125.05959	93.3
125.09637	751.2
125.1324	136.9
125.31968	16.0
125.51735	40.7
125.76421	33.0
125.7746	10.3
126.13561	92.1
127.07446	498.1
127.11066	113.3
127.14072	40.1
127.28963	33.5
128.04066	106.9
129.06987	239.3
131.05504	193.8
131.08575	2318.6
131.35904	25.5
131.40688	19.4
132.08762	217.6
133.06363	349.4
133.10028	1166.6
133.62463	25.3
133.96748	44.0
134.10237	233.4
135.08005	3143.7
135.11655	993.1
135.36688	67.0
135.48425	25.1
135.71103	16.0
136.08443	594.1
136.12053	65.0
137.05946	602.5
137.09523	658.9
137.13153	1209.5
137.17296	19.0
137.18907	12.5
137.38525	24.0
137.46562	40.1
137.96057	18.1
138.06367	85.1
138.5412	18.2
139.075	1826.0
139.11047	251.2
139.13951	16.0
140.07816	314.1
140.19005	65.9
140.43114	26.7
141.06206	84.4
141.09099	534.1
141.13029	119.7
143.08496	745.0
143.39896	31.0
144.04607	73.3
145.06302	13.0
145.10226	1298.5
145.1479	35.2
145.19293	29.5
145.23068	61.5
145.31445	48.0
147.04349	175.7
147.07918	190.4
147.11671	1266.7
147.36765	18.9
148.12172	92.3
149.09528	5101.0
149.13133	695.2
149.17845	68.4
149.24345	39.2
149.26302	23.0
149.37045	17.9
149.40248	83.2
149.45596	39.0
149.60922	13.6
149.94205	133.0
150.09871	248.2
150.13315	176.1
150.15479	26.1
151.07802	98.8
151.11076	560.4
151.1474	211.8
151.19414	10.6
152.07716	132.7
152.63144	10.0
152.93007	25.4
153.05109	131.1
153.09038	2490.1
153.12671	479.1
153.35008	23.1
153.4227	7.2
153.45755	36.0
153.73801	13.4
153.97513	76.7
154.09373	218.5
154.44122	25.0
155.06583	140.0
155.08467	317.7
155.10446	251.9
155.18112	131.1
156.08762	77.6
157.10071	435.7
157.11919	200.1
159.07935	155.4
159.1171	908.4
160.07878	18.7
160.11844	172.9
161.09412	214.4
161.13184	2825.6
161.1973	7.1
161.23459	27.0
161.24889	69.6
161.38477	25.6
161.56171	19.7
162.13741	286.1
163.11044	433.0
163.14815	10491.8
163.21892	78.0
163.34241	10.3
163.47151	5.0
163.48782	15.2
163.50783	18.2
163.55296	25.6
163.61552	55.0
163.67125	77.3
163.84106	12.5
163.91403	16.5
163.9928	25.2
164.10501	114.7
164.1521	1158.1
164.1989	25.4
164.9317	129.1
165.05228	509.2
165.06509	312.7
165.08798	313.4
165.12376	209.4
165.16298	497.0
166.05434	134.2
166.08894	78.9
166.16985	45.7
166.24951	30.0
167.07014	378.6
167.10632	3689.1
167.17676	30.9
167.28346	28.0
167.30057	40.0
167.5145	25.3
167.60643	38.0
168.07097	70.9
168.11105	14.2
168.3947	13.7
169.09567	141.0
169.11845	124.4
170.02827	67.0
170.99574	23.2
171.09738	131.2
171.11794	387.5
171.99287	46.6
173.09538	683.7
173.13071	834.2
173.18059	8.1
173.81915	35.3
173.93645	70.1
174.13622	387.2
175.07213	46.6
175.11119	700.8
175.14886	1462.6
175.19571	23.0
175.78908	74.8
176.10825	50.8
177.09184	2905.1
177.1257	506.3
177.16287	1361.8
177.24519	20.1
177.28687	14.0
177.34244	52.0
177.4536	27.0
177.63431	10.0
177.89427	30.5
178.09294	1527.0
178.16322	62.1
178.18274	25.5
178.37567	6.3
178.92049	16.2
179.02307	29.2
179.06952	312.4
179.09982	225.0
179.14607	261.5
179.17863	189.9
179.26979	52.8
179.63596	23.2
180.07497	312.3
180.13663	38.5
180.18036	142.3
180.29543	60.3
181.08592	211.1
181.12135	469.7
181.15219	60.8
181.46535	5.3
182.08884	162.0
182.12253	92.7
183.09554	271.8
183.11549	500.0
183.55115	24.4
183.80571	39.7
184.0732	1037.3
184.12114	310.3
184.86736	26.0
185.01031	119.8
185.09378	96.7
185.12952	678.7
186.09621	51.2
187.11162	358.6
187.14813	6041.5
187.2168	22.3
187.26973	35.6
187.30569	31.0
187.32495	11.3
187.4386	115.3
187.53435	15.5
187.57947	48.8
188.14922	390.8
188.18254	41.0
189.12488	593.8
189.16345	1210.0
189.22369	12.2
189.35301	38.1
189.44104	10.0
190.03513	83.1
190.12468	96.8
190.15781	9.0
190.46899	27.9
191.10933	56.3
191.13956	256.7
191.17944	1742.5
191.31973	18.4
192.14709	51.4
192.18016	70.1
192.88657	35.4
193.08322	457.8
193.12007	534.9
193.15829	549.9
193.18904	77.2
193.96832	51.1
194.08551	18.2
194.16527	40.1
194.19765	19.1
195.11674	158.8
195.14062	454.8
195.21439	58.0
195.54742	14.0
196.13693	17.1
197.08017	144.9
197.09608	246.2
197.13335	554.5
197.19447	8.2
198.02327	89.8
198.07515	108.7
198.13687	120.7
199.11038	379.5
199.14487	249.5
201.08885	168.4
201.13025	261.0
201.16211	498.7
201.21165	13.1
202.16405	250.9
202.20685	9.1
202.53336	37.1
203.10204	327.5
203.14394	812.8
203.1781	736.2
203.2356	11.3
203.42509	16.0
203.49974	9.1
204.10048	62.0
204.14395	219.0
204.18129	178.0
205.12051	76.4
205.15854	10656.3
205.23711	60.0
205.25642	14.7
205.45885	21.1
205.49203	35.3
205.56363	38.4
205.63292	69.2
205.70816	37.0
205.80664	40.8
206.01662	26.9
206.07574	25.5
206.11235	29.8
206.16196	830.7
206.65691	14.1
207.13632	460.9
207.17137	358.7
207.20981	256.9
207.26476	14.5
207.41248	7.1
207.98485	76.1
208.17455	145.1
208.21022	116.3
208.50572	15.4
209.11316	183.6
209.1322	419.6
209.15048	528.7
210.10388	78.4
210.41713	6.1
211.14944	981.9
212.13135	34.5
212.15678	59.1
213.12843	166.1
213.16318	756.0
213.69113	19.6
214.15755	22.0
215.10695	207.3
215.14111	610.7
215.18213	266.2
215.55006	11.1
215.99075	89.4
216.18359	83.0
217.12292	151.8
217.1566	371.9
217.1944	302.2
218.01094	132.9
218.12642	198.4
218.16673	82.4
219.1371	311.6
219.15944	208.4
219.20534	221.0
219.25864	9.1
220.03613	49.8
220.13762	150.1
220.20601	45.1
221.11392	19.0
221.15106	628.2
221.2261	142.1
221.28867	6.2
221.77116	33.0
221.89095	41.3
222.12236	38.3
223.11978	134.1
223.1689	13082.9
223.34842	48.1
223.40031	10.3
223.45718	52.1
223.48091	30.7
223.51698	37.9
223.54585	32.1
223.57172	68.0
223.59274	11.0
223.70218	32.4
223.82819	58.0
224.0294	16.0
224.17242	677.2
224.45673	8.3
224.53658	42.9
225.12985	96.2
225.16293	347.6
225.18637	163.5
226.04288	11.1
226.17416	23.6
227.14293	126.0
227.17879	435.3
227.2422	12.1
228.18155	50.1
228.75787	5.0
228.87442	28.3
229.04961	50.2
229.12006	176.4
229.15463	159.1
229.19093	206.0
229.55478	48.3
229.90227	13.2
230.1573	52.8
230.64661	5.1
231.13454	315.7
231.17319	488.3
231.20683	324.1
231.70789	32.1
232.02202	66.1
232.13857	58.1
232.20724	34.1
233.15399	481.1
233.19154	113.7
234.03076	32.3
234.19334	38.0
235.13913	470.0
235.16727	792.3
235.23877	97.7
235.82469	13.3
235.9689	14.0
236.15086	20.8
237.1572	180.8
237.1842	970.0
237.24239	6.0
238.19125	60.1
239.13908	149.1
239.17455	329.1
239.23337	10.0
239.43243	21.0
239.45638	32.3
239.94928	22.4
240.16034	139.1
241.16286	44.0
241.19653	639.9
241.7204	47.8
242.12296	78.7
243.14014	182.5
243.17206	503.5
243.20938	421.0
245.15196	770.0
245.18507	271.3
245.22543	656.0
245.37132	53.4
245.40993	24.0
245.9706	75.3
246.00403	16.2
246.04248	19.8
246.15211	50.5
246.23274	49.1
247.16628	341.9
247.20975	36.1
247.24077	120.8
249.15674	271.4
249.1835	1252.9
249.25562	180.6
249.36998	12.0
250.14928	202.4
250.18861	173.2
251.03629	11.5
251.19817	452.5
252.18021	181.0
253.15575	171.1
253.19379	380.4
253.43921	14.0
254.19647	67.6
255.16945	25.1
255.21117	294.6
255.26381	8.0
255.38087	31.0
257.15063	467.9
257.18634	153.2
257.22861	156.0
257.44669	15.6
257.98804	26.2
258.07437	74.3
258.75436	27.5
258.95526	33.0
259.16705	389.8
259.20151	421.9
259.24106	468.1
259.29675	11.0
259.93271	22.9
260.21033	20.1
261.18747	287.0
261.22742	95.6
261.258	59.3
261.96933	167.4
262.02539	12.0
263.16574	435.3
263.20093	331.7
263.29913	16.0
263.4108	19.0
263.86966	31.2
264.16406	154.2
264.19736	143.2
265.14017	108.8
265.21783	398.5
266.20758	41.0
267.18497	97.3
267.21011	460.8
267.26962	16.1
267.93658	46.7
268.14819	59.4
268.20859	57.0
269.18857	236.3
269.22556	370.0
269.3031	10.0
270.23267	91.8
270.27396	9.2
271.16776	408.4
271.20273	278.0
271.24448	106.2
271.53909	15.1
272.20447	31.3
273.18134	75.0
273.21942	317.2
273.25552	153.1
273.37027	35.0
274.06381	102.0
274.18359	14.3
274.26083	24.4
275.16586	633.7
275.1991	598.6
275.27451	131.2
276.17593	18.0
276.23941	48.1
277.21146	345.6
277.42722	17.5
277.57779	5.1
277.8038	32.3
278.08878	25.6
278.17514	30.3
278.21713	162.5
278.25015	141.1
278.55786	12.0
278.81332	79.0
279.23215	830.1
279.28381	22.1
279.44656	29.1
279.8208	88.8
280.12134	15.0
280.22763	235.6
280.27814	10.4
281.18988	279.0
281.22473	384.5
281.39105	19.5
281.97992	19.1
282.05258	80.1
282.19507	39.4
283.203	139.1
283.24225	192.1
284.24585	135.0
285.18533	139.4
285.22229	362.1
285.25729	291.9
286.26251	222.5
287.07385	19.3
287.19751	234.5
287.23462	584.8
287.2966	9.0
287.72778	27.1
288.12241	18.1
288.52985	48.1
288.54758	7.1
289.17981	141.4
289.21545	644.3
289.28561	75.3
290.21509	100.4
290.29343	155.0
291.04916	44.8
291.22906	702.9
292.23032	128.3
292.40634	24.5
292.74707	38.4
293.22156	264.1
293.24377	449.8
294.17548	131.8
294.20953	45.2
294.25439	34.1
295.2049	425.0
295.24008	350.1
295.75244	41.9
296.21552	65.5
297.11053	8.1
297.17139	72.8
297.22308	95.7
297.25684	52.3
298.2583	137.6
299.20154	875.7
299.23694	793.5
299.46585	35.1
300.20215	287.4
300.71115	40.4
301.21307	158.0
301.25522	105.0
301.28024	69.9
302.22574	26.5
302.30225	91.2
303.0506	22.7
303.23035	876.2
303.30017	7.1
303.51239	64.5
304.18951	24.6
304.22958	185.9
305.04471	68.2
305.24518	797.1
305.32477	10.0
306.12744	40.2
306.21207	213.0
306.25058	239.2
306.94547	12.3
307.10583	39.7
307.23877	151.0
307.30222	249.4
308.26224	140.6
308.29993	388.7
308.42554	14.0
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320.39996	44.5
320.46753	9.1
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328.33011	8.0
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357.28363	87.1
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411.60706	26.0
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412.25888	91.4
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447.91174	95.1
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465.09302	57.0
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465.35712	937.5
465.50931	8.0
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466.33875	7.9
466.69565	42.1
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478.32684	134.1
480.24283	29.7
513.97058	25.1
519.16217	74.0
523.92944	19.1
534.45654	66.5
576.82666	12.3
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641.90112	7.0
643.14331	11.1
653.02386	29.0
658.11548	20.9
677.7663	12.0
701.50494	25.7
745.47388	19.4
870.05139	24.3
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999.35614	24.2
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1128.07446	17.1
1156.89355	8.0
1166.24475	25.1
1168.25452	68.9
1170.75159	54.7
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009I8G
PEPMASS=464.410004
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 29.0995; sirius atomic difference: 3C, 11H, 1N, -2O; buddy atomic difference: 3C, 11H, 1N, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009I8G
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009I8G
SCANS=2379
ADDUCT=[M+H]+
EXACTMASS=463.40270366
FORMULA=N/A
SPLASH=splash10-01t9-0662900000-20f1d00446cff309d902
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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697.41528	152.0
701.54248	196.0
707.44666	76.0
707.50482	128.0
751.47321	132.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009I8H
PEPMASS=465.299104
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=33.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 29.9886; sirius atomic difference: -2C, -2H, 4N) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009I8H
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009I8H
SCANS=2380
ADDUCT=[M+H]+
EXACTMASS=464.2918037
FORMULA=N/A
SPLASH=splash10-014i-0639800000-daaf40152c1c5d444a32
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
81.06936	25.0
95.08466	45.0
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102.08926	18.0
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119.11793	24.0
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120.64304	23.0
123.11307	22.0
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128.10886	36.0
130.04707	22.0
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144.10451	22.0
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152.11095	19.0
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BEGIN IONS
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END IONS

BEGIN IONS
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FRAGMENTATION_METHOD=N/A
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009I8K
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=33.0
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FILENAME=C26_library_final.mzXML
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009I8K
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009I8K
SCANS=2383
ADDUCT=[M+H]+
EXACTMASS=464.3254858
FORMULA=N/A
SPLASH=splash10-014i-0333900000-396687c7b3b30675b7dd
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009I8L
PEPMASS=465.333018
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=33.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 30.0225; sirius atomic difference: 2H, 2N) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009I8L
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009I8L
SCANS=2384
ADDUCT=[M+H]+
EXACTMASS=464.32571798
FORMULA=N/A
SPLASH=splash10-014i-0342900000-72235cfcc483b53ad8fc
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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1905.32715	20.0
1946.18188	20.0
1957.66162	20.0
1964.81055	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009I8M
PEPMASS=465.356844
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=33.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 30.0463; sirius atomic difference: 2C, 6H; buddy atomic difference: 2C, 6H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009I8M
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009I8M
SCANS=2385
ADDUCT=[M+H]+
EXACTMASS=464.34954367
FORMULA=N/A
SPLASH=splash10-0032-0365900000-150f21f9488594b15cc9
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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427.31497	66.0
428.21805	28.0
428.33044	86.0
429.26834	26.0
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430.33722	266.0
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433.36414	28.0
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449.39798	50.0
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462.272	22.0
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467.34045	28.0
467.36993	70.0
469.23505	36.0
469.33078	52.0
585.24774	27.0
593.27002	33.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009I8N
PEPMASS=465.356819
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 30.0463; sirius atomic difference: 4C, 2H, 2N, -3O; buddy atomic difference: 2C, 6H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009I8N
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009I8N
SCANS=2386
ADDUCT=[M+H]+
EXACTMASS=464.349519152832
FORMULA=N/A
SPLASH=splash10-053u-4973400000-6ff826a43e0b203cea81
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
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43.05446	316.9
55.05444	558.0
57.03381	68.2
57.07042	531.9
57.11801	5.0
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59.05008	59.7
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67.05499	397.8
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70.07182	146.0
71.05015	93.0
71.08576	1189.8
71.12049	21.3
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73.13134	12.2
77.03661	19.0
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79.09529	6.1
81.07123	930.5
81.13079	9.0
81.15081	6.0
81.4132	13.0
83.04736	203.2
83.08526	921.6
85.02302	46.7
85.06461	45.8
85.10215	408.6
85.13033	12.6
90.97989	13.3
93.06883	961.3
93.11734	7.1
95.0845	390.3
95.21652	27.0
97.06364	320.4
97.10188	366.4
97.12965	14.2
99.07761	106.6
105.06969	349.9
107.04965	62.7
107.08512	448.0
109.10016	955.9
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111.04366	104.2
111.07896	115.2
111.10807	151.1
111.35365	17.0
113.04733	113.0
113.09517	156.3
119.08424	169.6
119.26746	16.7
119.58654	39.0
121.02409	199.2
121.05898	11.1
121.10188	771.7
121.15465	19.0
121.32313	17.0
121.49172	10.0
123.11613	541.3
123.15623	7.4
123.39651	16.1
125.06087	528.2
125.09618	255.1
125.14098	6.1
127.07406	41.1
131.04839	53.9
131.08534	110.2
133.10027	240.0
133.14928	5.0
135.08359	311.8
135.11562	560.8
135.66264	43.7
136.1181	80.6
137.0961	197.0
139.07544	511.6
139.11	394.5
141.09071	105.0
141.12819	73.5
142.09459	120.7
145.10168	161.5
147.07721	274.2
147.11588	596.0
147.17252	5.3
149.09732	152.9
149.10966	157.9
149.13232	750.9
149.17545	16.1
151.14896	459.0
151.19121	17.0
153.0945	381.1
153.13277	25.5
153.22685	92.7
153.27219	7.1
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155.15132	24.0
159.11461	252.2
160.12155	36.5
161.13359	634.1
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163.11055	179.5
163.14764	837.6
163.19662	18.0
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165.12402	185.2
165.16399	246.4
171.09691	169.8
171.11145	128.1
173.13158	573.4
174.99315	25.1
175.12485	88.4
175.14516	56.1
177.12453	40.0
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181.12079	469.6
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183.09956	139.8
183.13052	10.3
184.09259	26.1
185.13335	123.1
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187.00183	64.2
187.14899	90.2
187.60564	15.6
188.15369	29.9
189.12758	79.8
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191.14676	166.5
191.18529	53.1
193.15941	102.8
194.07304	231.9
194.12436	15.5
195.13629	787.0
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199.14784	141.5
201.1237	267.9
201.16402	121.5
202.13255	39.5
203.07037	262.8
204.05446	76.0
205.19391	88.5
207.13841	68.3
207.17201	27.2
208.14252	52.1
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209.18977	82.5
210.14832	68.7
211.15337	84.7
215.1781	130.3
216.53033	13.4
217.1888	115.4
218.01169	37.1
219.2041	99.5
221.1902	219.0
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223.17213	292.0
225.16034	84.0
229.16011	118.6
229.19096	104.1
231.13937	155.1
231.17528	74.5
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233.2265	2356.9
233.88979	55.4
234.07077	22.2
234.22679	215.1
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236.79199	26.0
237.11317	61.2
237.18321	87.1
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242.13022	38.1
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245.2081	29.2
247.01593	70.8
247.16928	57.5
247.20096	134.5
247.24318	121.2
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249.146	38.9
251.05782	42.2
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255.20773	170.3
257.15643	83.0
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259.20172	40.4
259.24237	770.8
260.24866	52.2
260.62531	10.1
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265.19247	24.1
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269.21771	82.2
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275.27386	141.3
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277.28775	116.1
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280.2384	83.8
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293.62628	11.1
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311.23386	151.6
311.30823	9.1
313.21478	158.1
313.25046	254.0
313.69345	27.3
314.25204	145.8
315.23318	49.0
316.05069	20.0
316.2308	136.7
317.24503	83.1
317.27475	154.3
317.80783	25.4
321.203	44.0
321.24078	56.1
321.27496	82.8
323.25705	99.0
325.07263	80.0
325.28717	151.9
327.2319	42.6
327.2645	164.0
329.27805	69.4
329.74759	28.6
331.26273	216.3
332.26666	111.4
333.17276	57.0
333.24313	62.1
334.12393	78.5
335.04156	15.1
336.06613	133.5
336.19986	87.7
337.28592	48.0
341.64847	17.8
343.2619	134.5
345.27057	102.5
347.16211	44.0
347.29495	213.1
349.28302	80.0
351.30679	21.0
357.27637	34.0
358.18338	119.0
359.36349	47.1
361.54187	11.2
363.32858	191.6
365.31219	205.0
365.36728	10.1
368.79352	52.4
369.30768	213.1
381.27499	186.0
383.28986	36.1
383.33026	202.2
384.18909	31.4
384.28488	41.4
385.28232	92.9
386.30927	14.9
386.3465	95.1
387.32471	884.2
388.06387	33.4
388.32428	137.1
390.10855	124.3
390.18329	5.0
391.1731	35.0
393.31207	248.4
394.30807	195.7
395.25024	56.7
399.31723	19.4
400.01871	43.6
401.34586	1197.5
401.95016	16.2
402.33478	162.8
403.36078	126.1
404.36032	53.0
405.37122	64.3
406.38101	93.5
409.22763	24.7
411.28906	10.2
411.32507	1230.0
411.40125	28.3
412.19208	26.1
412.31464	92.0
412.6015	20.3
412.70044	32.0
414.8363	69.1
415.31235	42.5
415.80847	103.2
419.26123	45.0
419.34952	682.5
419.41742	26.0
421.35919	141.8
424.14688	83.6
425.15805	33.0
426.56265	35.0
428.80624	52.0
429.18182	66.2
429.33755	1555.7
429.83508	33.9
430.33441	193.0
430.3707	107.0
431.31741	116.9
432.92828	51.0
433.23187	28.1
435.10941	34.6
435.27209	14.6
443.27118	34.0
445.10172	135.8
447.24951	21.3
447.34195	438.0
448.36215	131.2
465.08926	31.7
465.20944	68.6
465.30011	173.2
465.34808	626.0
465.80829	50.4
466.15845	57.4
466.29553	106.0
466.32938	204.9
466.4014	23.0
506.36591	34.1
728.50684	13.2
877.19885	18.4
1025.86938	13.2
1122.23706	8.3
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009I8O
PEPMASS=465.356934
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 30.0464; sirius atomic difference: 2C, 6H; buddy atomic difference: 2C, 6H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009I8O
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009I8O
SCANS=2387
ADDUCT=[M+H]+
EXACTMASS=464.34963359
FORMULA=N/A
SPLASH=splash10-001r-2932500000-641c0d5c5bb086725b82
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
57.06786	20.0
74.01743	39.0
81.06979	34.0
83.05669	48.0
83.08625	142.0
93.0717	38.0
95.08633	57.0
97.94141	54.0
99.00816	29.0
101.0593	42.0
107.08604	34.0
111.06084	39.0
111.07899	31.0
111.11682	52.0
113.12966	49.0
115.11106	38.0
124.11169	31.0
125.06221	24.0
127.03788	31.0
127.05064	38.0
133.08495	43.0
135.04253	38.0
135.56065	39.0
137.04027	23.0
137.05872	61.0
139.0383	179.0
142.99789	20.0
149.07332	32.0
151.0744	23.0
153.05412	85.0
167.07512	45.0
169.05212	42.0
171.1152	58.0
177.08922	34.0
180.06873	117.0
180.94353	33.0
181.05064	184.0
181.08339	28.0
181.10304	39.0
182.05281	48.0
183.21246	34.0
191.10464	33.0
192.14999	41.0
195.1002	58.0
198.02731	40.0
204.12271	24.0
205.0739	27.0
209.07658	24.0
223.09564	36.0
223.13567	54.0
224.13301	28.0
226.21614	27.0
237.11191	23.0
239.12917	32.0
251.12552	33.0
260.07532	23.0
261.18008	25.0
270.26782	48.0
276.81726	48.0
283.17447	33.0
284.17844	20.0
291.19659	48.0
293.18387	28.0
297.18088	22.0
308.26315	27.0
321.20432	43.0
321.2377	35.0
329.28397	34.0
336.22598	36.0
337.15686	33.0
340.18365	31.0
347.29245	24.0
352.25821	33.0
363.25055	35.0
365.27979	21.0
389.30667	27.0
390.37241	31.0
401.34656	48.0
403.51349	22.0
419.34879	35.0
421.34872	45.0
429.32211	34.0
442.65402	23.0
446.38049	34.0
447.34424	65.0
447.40894	46.0
448.35687	38.0
449.36032	34.0
463.3501	44.0
464.28281	35.0
464.328	47.0
464.38522	137.0
465.19397	21.0
465.22659	24.0
465.38373	51.0
465.46829	38.0
466.20432	23.0
466.45084	58.0
467.31836	20.0
467.41968	23.0
468.36859	43.0
475.33408	30.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009I8P
PEPMASS=465.357272
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 30.0468; sirius atomic difference: 2C, 6H; buddy atomic difference: 2C, 6H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009I8P
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009I8P
SCANS=2388
ADDUCT=[M+H]+
EXACTMASS=464.34997206143504
FORMULA=N/A
SPLASH=splash10-02cs-4986600000-9c6c3329e602cb0dc4be
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
43.05481	306.3
55.01683	6.0
55.05425	185.7
57.06931	538.8
57.37885	90.3
61.02518	45.0
67.05365	524.1
67.08256	15.2
69.06972	380.0
69.09746	29.6
69.382	24.0
71.04882	316.5
71.08523	333.9
71.11729	8.3
71.13229	5.0
79.05515	80.0
81.07025	1171.4
81.10402	18.7
83.0865	607.0
83.12158	10.4
85.02862	80.5
85.06339	48.9
85.09927	194.7
89.02232	211.1
89.06948	8.4
90.97579	47.0
93.06783	47.0
95.08585	1334.8
95.13739	30.8
96.0868	150.2
96.13325	7.1
97.06583	178.2
97.10096	399.5
97.13677	9.4
97.25732	16.6
97.37865	30.4
99.08009	225.4
100.11031	87.8
101.05769	67.4
103.03885	37.7
105.31344	15.9
107.04959	36.3
107.08656	432.2
107.12853	6.1
109.09942	604.2
109.31106	39.6
109.60874	36.7
109.86716	55.1
110.67483	15.5
111.07678	105.3
111.11773	224.0
113.52219	6.2
115.07173	152.3
117.06688	271.2
117.11639	7.1
119.08493	364.4
120.07848	28.5
120.08968	27.1
121.10038	535.3
123.08118	397.7
123.11167	89.2
125.06049	219.7
125.09592	148.9
127.07389	59.5
131.08662	59.3
133.10065	472.4
133.1515	9.6
133.39644	14.9
135.07622	40.8
135.11504	461.3
137.09923	78.4
137.13147	165.9
139.07648	383.1
139.10794	148.4
139.13158	10.0
141.38814	15.1
143.10141	113.1
145.10007	62.4
145.12122	5.0
147.11658	141.0
148.06618	277.2
148.98529	49.6
149.09485	527.4
149.13272	498.2
149.40953	5.2
149.52258	45.7
149.90331	11.6
151.11075	162.2
151.14534	351.0
151.19171	6.2
153.08801	269.1
153.12201	97.0
153.53961	11.2
155.10577	871.0
157.09589	94.8
159.07973	152.2
159.11662	248.3
159.16634	8.0
160.11967	13.3
161.09354	62.0
161.13	304.5
162.00081	107.0
162.01755	115.2
162.06725	81.1
162.11928	6.0
163.11201	92.6
163.14659	566.6
163.19545	12.6
164.15584	78.9
165.1283	170.6
169.03429	129.0
169.12369	145.0
170.10123	72.3
171.10045	38.0
171.13326	97.6
173.13066	52.0
175.14983	24.3
175.59656	9.1
177.12059	7.0
177.16354	848.8
177.21323	23.0
179.1033	248.0
179.17677	6.0
181.08359	156.5
181.12288	158.6
183.09676	473.4
183.1274	17.0
183.27831	19.1
184.07454	58.5
184.11568	164.3
185.00685	125.2
185.03789	11.2
185.12999	185.6
186.13278	58.0
187.11079	166.4
187.14885	130.1
189.00592	181.6
189.03389	17.4
189.12566	136.2
189.15773	113.6
191.13771	29.4
191.17448	77.6
192.76137	13.1
193.13161	23.9
193.23788	61.0
193.63144	13.0
195.13687	138.2
196.09274	43.9
196.13432	66.1
197.13089	76.2
199.14668	230.9
201.0199	192.4
201.12894	89.1
201.16368	196.0
201.19821	17.6
202.16519	117.6
205.15578	78.8
205.20259	47.0
206.15929	80.6
209.15292	474.9
210.15521	48.9
211.14612	78.7
212.12917	19.9
212.74091	12.7
214.06973	103.9
215.14308	67.0
215.18675	22.3
217.11966	81.2
217.18747	88.8
217.23766	5.0
219.06598	185.9
219.16914	51.0
219.20728	191.0
220.03809	74.0
220.1358	151.6
220.21548	104.1
220.24646	11.0
221.14767	51.1
221.38382	21.1
221.9953	43.8
223.16321	186.8
225.03879	111.1
227.05402	16.0
230.19304	15.0
231.21021	274.1
231.29709	28.0
231.39758	29.0
233.18651	90.4
233.22548	1415.3
233.44667	26.4
233.53435	7.1
233.59813	35.3
234.22885	254.7
234.48788	18.3
234.62506	21.1
234.82768	24.6
235.16478	112.3
239.16393	211.2
240.16493	30.1
241.16882	126.0
241.19704	137.6
242.1201	19.1
242.19586	5.0
243.12762	21.3
243.20445	62.5
245.13805	29.5
245.18906	93.0
245.22705	86.6
245.25784	12.0
245.65199	37.2
246.1712	9.8
247.16533	135.9
247.20605	75.0
247.24423	188.4
247.30713	6.2
248.24223	75.0
249.09076	132.0
249.2178	12.9
249.68907	54.6
251.1987	125.7
251.23367	143.8
251.86154	14.5
253.19022	61.0
255.17624	130.1
255.23656	7.1
257.18579	59.4
257.22794	52.7
259.20334	235.4
259.23605	70.7
261.17838	23.0
261.2182	144.4
262.2616	59.4
263.16406	36.1
263.19507	122.6
263.44812	27.7
264.1467	24.6
264.22583	11.0
265.21115	114.7
267.08716	50.3
267.16681	100.4
267.21381	97.6
267.57288	7.6
268.26022	22.0
269.18237	135.7
269.22632	184.6
271.20248	156.0
271.24176	101.0
273.19165	31.3
273.21896	258.5
275.16321	36.8
275.2023	156.0
276.11487	56.8
276.20633	68.9
276.76764	14.2
277.12784	206.2
277.21744	498.6
279.23004	352.0
280.0986	44.1
280.22076	18.1
281.1825	48.0
281.22363	126.5
281.24774	133.2
281.29742	6.1
281.37457	43.7
283.23846	63.0
285.1861	116.4
285.21683	255.1
287.23642	262.2
288.18976	255.9
288.99716	50.3
290.21979	289.1
290.29922	9.0
291.23618	217.3
291.90729	20.2
293.20883	71.6
293.246	717.3
294.25189	238.3
295.20261	181.2
295.71954	24.7
297.2262	211.3
299.23685	153.1
299.81607	50.6
301.20969	22.1
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302.34296	24.3
303.18549	127.3
303.23248	30.1
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305.89886	26.3
306.215	113.1
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307.22443	230.7
307.26471	326.4
311.24127	171.5
312.32321	69.4
313.21378	49.1
313.24634	197.1
313.31274	5.0
314.24683	88.0
315.22845	80.5
315.64423	15.5
315.67245	15.3
317.24182	285.2
319.22186	137.9
319.25751	264.5
319.93649	49.9
320.26373	80.2
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321.30402	10.3
323.21552	78.2
324.8147	46.6
327.228	24.1
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327.97034	23.5
328.10861	133.3
328.15933	36.9
329.24606	80.4
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331.22281	86.5
331.26282	557.1
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335.25464	151.5
335.32291	10.1
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337.1814	67.8
339.01566	34.9
339.27197	80.2
341.10672	63.2
342.01151	65.7
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344.11673	23.0
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345.08591	81.5
345.23364	19.0
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345.31952	29.4
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347.298	275.0
347.67392	14.1
348.22617	39.2
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349.29013	58.0
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351.3129	62.3
352.33905	17.8
355.29822	52.2
357.27451	147.5
357.34766	5.0
359.25772	21.3
361.10028	23.4
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367.31638	123.5
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369.31512	82.4
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370.31485	126.5
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372.84308	13.8
374.30634	7.9
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377.34155	103.5
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383.33441	499.5
384.30939	49.7
385.29034	29.1
385.35779	147.5
385.78128	27.8
387.32382	796.2
387.40768	7.1
387.53091	16.4
388.20377	15.1
388.69547	46.3
389.27411	63.0
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392.13931	135.6
393.31891	198.3
393.78546	29.3
394.3241	10.0
395.14346	56.8
401.23932	92.1
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403.32126	73.4
403.35815	110.3
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405.23495	30.5
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406.19315	14.4
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411.65704	5.0
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411.85022	15.4
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413.39514	12.0
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417.30603	24.5
419.34497	272.6
419.42746	7.1
420.353	61.0
421.34473	69.1
424.1481	82.4
425.14563	282.8
425.25861	57.1
428.35938	24.5
428.81812	53.5
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429.26541	95.5
429.33463	1589.0
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429.80978	24.9
429.87457	19.3
430.26154	23.2
430.33658	93.4
431.0759	13.0
431.32275	61.2
431.87125	115.8
432.30136	49.1
433.10355	35.8
433.28128	32.0
433.33484	52.1
437.21677	39.0
445.22836	164.2
447.22076	33.6
447.30978	95.1
447.34912	446.8
448.34189	199.0
463.19962	90.1
465.13	116.1
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465.25732	108.2
465.3024	338.0
465.34918	2031.9
465.45325	8.9
465.63004	15.1
465.69733	168.4
465.77481	26.3
465.82852	37.6
466.27219	183.1
466.34552	168.1
466.39886	28.1
467.1546	18.1
496.34354	47.6
536.58954	77.2
537.79053	17.7
574.78479	49.2
595.24005	40.2
615.22729	32.2
764.43066	55.1
911.56873	35.5
1076.14514	9.2
1139.89209	19.3
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009I8Q
PEPMASS=465.357679
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 30.0472; sirius atomic difference: 2C, 6H; buddy atomic difference: 2C, 6H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009I8Q
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009I8Q
SCANS=2389
ADDUCT=[M+H]+
EXACTMASS=464.350378731283
FORMULA=N/A
SPLASH=splash10-0hjj-4964400000-97c3d045c30230e3c27c
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
29.03799	33.2
41.03887	265.5
41.61838	22.9
42.04353	43.0
43.05404	399.8
43.20164	17.2
43.23783	15.4
44.09956	37.3
44.12553	17.1
44.32197	13.4
46.06431	31.6
55.01944	255.3
55.05468	448.4
55.32914	21.3
57.03257	232.9
57.06948	1149.4
57.09946	15.0
57.62719	14.3
65.34516	55.5
67.05439	1372.3
67.18482	11.2
68.05775	195.0
69.03266	204.2
69.06963	1189.1
69.10239	16.0
71.04869	112.7
71.08591	1307.2
71.33449	20.0
76.01851	82.0
79.05463	241.7
81.0704	1781.9
81.15782	41.1
81.17751	8.0
82.07023	19.1
83.04794	372.0
83.08565	671.8
83.53329	6.4
84.09003	133.9
85.02897	44.3
85.0632	203.8
85.10085	1295.5
85.13971	16.4
86.10487	32.3
87.06491	62.6
90.96935	83.2
91.05653	84.6
92.19354	63.4
93.06832	609.4
93.09715	8.0
93.67569	22.4
95.08536	2135.7
95.13816	10.0
95.23416	38.1
95.31122	48.0
96.08685	229.2
97.06321	121.2
97.10017	1361.2
97.31178	46.8
97.50674	21.2
97.53494	104.5
99.04325	279.3
99.07983	796.8
100.77181	13.1
101.01982	32.2
105.06983	294.4
107.04836	422.0
107.08436	1199.4
107.27228	28.1
108.08755	213.2
108.12401	7.0
109.0662	41.0
109.10041	2086.9
110.10065	82.2
111.03954	67.2
111.07808	61.6
111.11529	314.6
111.19379	37.4
113.05742	162.3
113.09342	459.3
113.13426	14.2
113.37859	39.2
115.16705	31.8
119.08444	1020.3
119.89839	95.0
120.08183	151.2
121.06276	411.0
121.10042	1443.3
121.45692	36.9
121.94345	205.0
121.99791	13.0
122.1062	96.8
123.06348	16.6
123.11561	797.9
123.15681	10.0
123.58942	38.1
124.11581	43.3
124.99934	256.2
125.0591	536.5
125.09568	261.0
125.13285	129.0
125.77175	44.2
127.07613	66.2
127.1081	262.2
129.0524	99.7
129.06721	173.6
129.09044	158.8
130.05922	233.2
131.08711	111.5
131.56909	19.6
133.10097	648.0
133.59352	42.3
135.07936	11.2
135.11633	969.2
135.4677	12.3
135.76736	32.0
136.12027	171.4
136.16478	10.2
137.09665	553.2
137.13203	704.2
137.18523	14.2
137.39304	18.1
138.50323	112.4
139.0743	495.1
139.10971	503.4
141.08487	87.9
141.12631	355.6
143.08482	345.0
143.10391	193.1
145.06458	45.6
145.10088	256.0
147.08202	7.9
147.1154	1063.2
147.14777	34.0
147.16862	6.8
149.09377	49.5
149.13316	842.0
149.22606	16.3
149.49077	46.9
150.13306	283.0
150.17413	10.2
151.07535	299.9
151.11073	585.0
151.14883	1048.0
151.35341	23.0
151.42419	12.0
152.11238	108.9
152.15105	190.9
153.09128	259.2
154.13045	187.1
154.17729	10.1
155.01245	124.1
155.07088	182.9
155.10681	1777.2
155.51961	18.2
157.10548	92.1
159.11507	604.3
159.1786	7.3
159.46861	23.1
161.09409	113.0
161.13173	1195.3
161.60086	17.4
162.13293	111.0
162.61923	12.0
162.90549	27.4
163.07497	107.2
163.14841	1231.5
163.51186	51.8
164.03239	22.0
165.07919	139.9
165.10403	8.0
165.13052	134.3
165.16174	91.2
165.90399	7.0
167.10747	450.7
168.11147	31.1
169.01808	18.0
169.10133	141.9
169.1226	184.0
171.11102	361.8
171.47343	14.1
172.98824	87.0
173.09801	43.1
173.13171	494.4
173.54646	12.1
174.13336	13.0
175.1096	188.8
175.14635	717.6
177.12573	274.6
177.16292	899.2
178.16805	33.9
179.10608	42.0
179.14095	75.9
179.1759	40.1
180.17949	180.6
181.1226	627.5
181.18001	5.1
183.06387	110.9
183.09631	289.0
183.13585	203.8
183.37572	27.8
184.07074	237.2
184.09883	189.8
185.01074	70.6
185.10275	140.0
185.13138	362.5
185.71414	40.3
186.13885	77.3
187.11151	459.6
187.14688	424.9
187.20128	6.1
188.31548	27.2
189.1241	220.3
189.1638	650.0
190.16635	152.4
191.14191	348.2
191.1821	274.7
193.12378	115.9
193.19038	27.0
195.13533	720.6
195.17218	105.1
195.2258	9.1
197.13301	259.4
197.1889	13.4
199.14941	168.2
200.10478	46.4
200.15276	120.0
201.12474	45.0
201.1631	271.4
201.27745	55.2
201.99879	56.6
202.18646	28.3
203.10228	27.1
203.13919	684.1
203.17941	222.1
203.77702	6.0
204.48747	70.3
205.157	674.8
205.19699	147.9
206.16664	23.2
207.13486	511.9
207.17487	136.8
207.21155	17.0
207.45319	68.8
209.11815	21.2
209.15138	920.1
209.20364	25.0
210.1546	244.6
210.87733	22.8
211.02328	85.0
211.14742	138.1
211.18652	96.2
211.59966	42.7
212.12897	110.8
213.16013	267.8
213.27228	19.2
215.14265	195.2
215.17845	145.0
215.58928	31.1
217.15356	298.2
217.19844	470.4
217.24835	11.1
217.97958	35.2
218.1967	19.0
219.13828	290.7
219.20996	73.3
221.11848	75.0
221.15259	150.9
221.18565	41.0
221.22264	28.0
222.15782	192.9
223.17345	203.9
223.57629	47.1
223.62206	83.1
223.98746	46.6
224.11237	130.0
225.11285	15.2
225.15854	200.9
227.14438	154.0
227.17805	190.9
229.15605	214.3
229.19264	398.0
229.23788	12.1
231.20831	372.8
231.489	20.1
232.21292	118.9
232.24463	7.0
233.14595	85.3
233.18227	83.8
233.22696	2785.5
233.40033	40.0
233.46872	36.0
233.55667	25.5
233.60757	9.0
233.63953	16.6
233.8475	56.5
234.2291	372.8
235.13054	44.3
235.17184	143.3
235.2341	63.8
236.17482	81.1
237.10954	60.5
237.14676	299.5
237.18365	360.3
238.92636	38.8
239.16856	294.1
240.17789	247.3
240.25563	10.2
241.09662	21.5
241.16232	117.2
241.18736	282.4
243.20906	174.1
243.55264	23.8
245.15585	130.1
245.18843	169.1
245.22546	106.5
247.16818	190.9
247.1958	38.4
247.24438	172.9
247.42892	27.5
248.22858	45.1
248.24551	61.1
249.17926	134.5
249.2222	159.2
251.19156	106.3
251.23483	12.1
253.19034	122.0
255.08009	158.1
255.17271	89.4
255.20943	266.0
257.18246	131.2
257.22501	545.5
258.18073	5.0
258.23315	60.0
259.0787	67.2
259.1727	27.8
259.20569	152.6
259.24088	1003.8
259.70047	21.3
259.9234	14.4
260.10049	50.8
260.23203	50.5
261.1778	84.1
261.22076	284.0
261.26169	167.7
262.07385	15.9
263.19904	454.9
263.23798	176.8
264.20438	52.7
265.21387	315.6
265.76361	20.3
267.0925	86.0
267.17239	96.0
267.21231	229.0
269.22452	340.8
271.16855	102.9
271.20432	499.9
271.23929	319.3
272.20898	94.0
273.19675	103.1
273.25888	37.2
275.19861	324.8
275.23425	824.7
275.52386	16.1
276.20035	109.3
276.23831	69.4
277.17798	71.2
277.21265	169.1
277.2533	167.4
277.69839	23.0
278.20877	21.7
279.23062	948.7
280.23517	84.2
281.20297	95.5
281.22604	115.5
283.19815	179.3
283.24866	20.4
285.11322	83.7
285.22128	163.3
285.25616	153.8
285.54761	38.2
286.61407	62.8
287.23465	146.0
289.21307	345.7
289.25214	165.2
290.02521	29.2
290.25372	155.5
290.29205	68.0
291.23062	627.0
291.26617	256.1
291.3356	5.0
293.24445	861.6
294.21573	124.0
294.24875	90.7
295.17725	131.2
295.24298	195.6
295.37622	21.0
296.32568	31.6
297.21149	32.3
297.26154	108.7
299.13443	115.0
299.19751	78.6
299.23627	124.5
299.27664	96.6
301.25156	131.6
302.21597	67.8
302.25012	40.5
303.22849	613.0
303.26108	165.6
303.94183	9.6
304.22562	60.2
304.27017	64.9
305.24725	655.6
305.30521	11.1
306.09586	35.0
307.2287	188.0
307.26495	147.0
309.21457	73.1
309.2579	97.1
309.43713	60.4
311.27063	29.0
311.30838	77.1
312.12112	116.0
312.327	192.4
312.39459	14.0
313.21765	239.4
313.24704	506.2
313.29114	88.8
313.85303	11.1
314.21356	260.1
314.25885	35.1
315.22546	236.3
315.26028	105.3
315.59442	43.8
317.21231	45.3
317.24597	414.2
318.07718	24.9
318.12515	105.7
318.24918	56.8
319.22427	170.2
319.26312	362.8
320.2399	46.6
321.18976	43.3
321.24991	86.1
321.53262	10.1
323.24466	244.8
323.66919	7.2
327.23248	123.0
327.26727	406.8
328.06305	33.0
328.23315	32.8
329.23795	75.0
329.28564	99.2
330.24817	297.6
330.30283	23.1
331.22482	322.1
331.26138	683.4
331.32739	23.1
331.39215	6.4
331.44717	40.1
331.4837	10.3
332.22806	53.8
332.26578	118.4
332.50598	15.1
332.76602	22.7
332.81042	17.0
333.2373	196.5
333.28018	45.0
334.17639	12.7
335.24463	34.1
335.28442	28.0
336.26367	108.4
337.98969	29.1
339.22263	90.4
339.28616	5.0
339.81775	67.0
341.25046	203.0
341.28711	47.3
341.32053	91.2
342.13708	150.3
342.18872	10.1
343.26086	154.2
345.24448	261.1
345.27448	398.6
347.25882	43.1
347.29303	182.0
349.27402	98.9
349.31308	175.8
351.17889	154.4
351.25153	148.1
351.29312	32.0
352.31006	30.6
355.2619	101.7
355.30356	62.6
357.27441	88.8
359.32446	84.0
359.57928	44.3
361.26868	62.9
361.31018	133.0
361.34946	13.1
361.45523	15.1
363.32864	118.2
364.32538	48.0
365.26321	116.0
365.32831	408.3
366.27237	64.4
369.21518	185.2
369.31247	585.4
369.63165	69.8
370.18839	33.2
370.30203	52.1
371.29468	191.3
371.32608	90.4
373.24741	153.4
373.34973	16.9
374.13733	42.6
375.10217	6.1
375.29529	213.6
375.31934	197.7
377.25452	31.8
377.3382	179.7
383.32819	677.4
383.94983	16.3
385.30701	215.1
386.77264	34.1
387.32358	2027.1
387.95331	17.5
388.32999	304.2
388.73166	12.4
389.2981	142.8
392.29691	43.1
393.31586	420.5
394.30954	85.1
395.25861	121.1
395.29623	68.0
397.29837	52.2
401.27234	36.6
401.33932	3076.9
401.48795	73.3
401.81052	37.6
401.85953	26.0
402.00797	23.8
402.34329	314.3
402.46509	22.3
402.77814	47.9
403.31979	103.9
403.35645	120.6
405.33533	303.3
405.36456	187.7
405.88947	26.6
406.34225	171.4
406.36749	67.1
407.16403	52.2
411.32407	2855.3
411.41568	25.7
411.78259	49.4
411.97937	37.7
412.32785	387.4
413.32962	14.1
413.79794	44.8
419.00406	27.9
419.0899	52.8
419.28876	20.0
419.35144	216.8
419.70898	17.0
419.86536	33.2
420.34738	129.8
420.38882	66.1
421.22928	33.2
421.34869	163.7
421.66971	51.3
424.1235	97.0
425.1568	293.8
425.18442	74.0
427.55798	12.3
428.43134	8.1
429.29034	175.4
429.33563	3616.6
429.45731	6.1
429.66309	24.1
429.80368	49.0
429.94424	35.0
429.99356	35.2
430.03076	32.5
430.06064	20.2
430.28326	119.1
430.33682	456.6
431.3226	22.2
433.36435	80.2
434.16782	31.5
437.62906	38.3
441.97589	180.0
446.617	152.2
447.34344	1785.4
447.88763	26.0
448.15747	72.0
448.31229	106.0
448.34869	77.4
456.73325	69.1
457.10468	19.4
463.45374	14.0
465.20093	76.7
465.25854	372.7
465.29126	301.0
465.35464	2503.5
465.53079	56.5
465.64349	14.3
465.70389	31.1
465.8002	32.3
465.96133	15.6
466.01013	16.1
466.07751	20.4
466.20749	129.7
466.30005	79.9
466.35425	567.7
466.38733	231.8
466.5358	40.5
479.19391	14.5
507.75891	19.3
540.31903	115.7
558.34393	52.5
570.30811	39.4
570.36285	5.1
676.466	13.0
701.47577	79.3
704.29541	25.1
749.34918	33.0
840.35242	27.4
888.34082	52.1
991.99963	52.3
1072.81372	15.6
1114.57397	227.5
1114.698	9.1
1184.55371	27.8
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009I8R
PEPMASS=465.357966
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 30.0475; sirius atomic difference: 2C, 6H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009I8R
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009I8R
SCANS=2390
ADDUCT=[M+H]+
EXACTMASS=464.35066610514303
FORMULA=N/A
SPLASH=splash10-0032-4987600000-cdaf3683260007aec338
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
38.96247	117.7
42.90973	38.0
43.01704	99.2
43.0549	238.6
46.06639	396.3
53.63016	66.0
55.01694	95.3
55.05394	100.3
57.06983	439.3
60.05647	28.0
62.96473	190.2
62.99394	14.1
65.03918	60.9
67.05494	365.5
67.08788	8.1
69.06953	487.7
70.03043	123.8
70.0748	87.0
71.04829	72.4
71.08464	473.8
79.05499	78.1
79.18342	21.4
81.07011	1117.1
81.32962	7.6
81.3785	6.0
83.08588	1093.2
83.13525	9.0
84.08653	66.9
84.77972	12.7
85.02915	278.4
85.06766	48.0
86.10377	53.4
88.1097	80.1
89.05952	113.2
91.05518	98.0
91.08347	6.6
91.4445	43.3
93.06993	676.7
95.05034	30.0
95.08598	1140.7
95.12157	24.1
97.1014	491.5
97.12314	50.3
97.13889	11.4
98.10207	38.0
99.04465	66.0
99.08234	16.1
104.10531	37.2
105.06979	318.0
107.04975	15.8
107.08453	427.7
107.12505	12.1
107.28019	57.2
107.30216	21.3
107.40598	22.0
107.47086	22.2
109.10065	1128.4
109.42644	10.2
110.10257	59.4
111.04481	243.3
111.08421	7.0
111.11452	194.2
112.98721	48.0
113.09573	283.0
117.07487	81.0
119.04872	110.2
119.08604	732.6
119.13455	5.5
120.05105	62.0
121.06352	147.7
121.10072	437.8
123.07816	140.4
123.11497	487.1
123.35767	36.4
125.05743	288.6
125.09634	278.4
125.44524	38.2
125.67165	44.0
126.97144	55.6
127.03661	101.1
127.10957	129.0
127.14285	6.4
127.60789	14.0
127.94591	70.1
129.72615	12.1
130.05655	53.5
130.07182	11.0
131.08789	162.9
131.1328	5.1
133.06235	89.1
133.10051	487.2
133.47624	23.0
135.07928	527.4
135.1167	562.1
135.16675	6.5
137.05646	185.8
137.09532	211.1
137.1105	199.6
137.13326	106.4
139.07469	326.1
139.11261	259.3
139.41052	14.5
139.99048	169.1
141.12706	165.8
143.06802	39.2
143.08554	63.4
145.09901	409.7
147.07481	215.2
147.114	156.9
149.04294	52.7
149.09514	34.1
149.13161	796.4
151.1123	37.1
153.09064	244.8
153.12607	149.0
153.77652	50.2
155.10637	175.3
157.08228	210.7
159.08098	104.3
159.11432	99.4
161.09222	51.0
161.13379	339.3
161.24796	24.1
161.55168	47.8
163.14757	477.4
163.19681	9.0
165.08871	134.2
165.13551	20.1
165.7482	24.2
167.10658	289.3
169.10022	123.0
169.12317	178.3
169.16637	5.2
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171.11581	356.9
173.09599	128.8
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175.18642	7.0
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177.16539	537.1
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179.13075	10.1
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182.75055	18.0
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184.0757	67.2
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186.09914	56.5
187.14551	524.2
187.19638	29.2
189.12672	330.4
189.15753	92.4
189.20213	9.0
191.14371	111.0
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193.19536	59.2
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196.14035	69.5
197.12964	164.8
199.0274	73.2
199.11032	103.2
199.14549	163.6
199.55405	14.2
200.00745	42.0
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202.16391	74.3
202.20694	5.0
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203.17253	64.0
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207.17857	100.3
208.85243	18.1
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213.12663	96.0
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214.0762	6.0
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215.13583	13.1
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215.95319	62.9
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217.1915	142.2
217.23221	10.1
217.49409	83.0
219.13692	169.6
219.20708	205.7
219.97269	25.1
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227.10179	70.3
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229.19066	180.1
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231.66364	38.4
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233.14879	199.1
233.22531	376.7
233.28427	9.1
233.75215	16.6
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235.17012	33.6
235.24013	79.1
236.015	124.4
237.18492	258.4
237.59512	16.1
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239.15912	125.9
240.16437	158.8
240.38586	17.3
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241.22308	15.1
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245.22479	36.0
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246.18936	29.4
247.16501	257.3
247.24385	34.1
248.16949	177.2
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249.17741	168.9
249.2384	8.0
251.04776	47.8
251.12491	39.0
251.19987	59.1
251.36188	48.1
252.15053	49.0
253.15828	69.4
253.19083	57.4
255.13617	45.2
255.17297	105.1
255.20859	256.0
255.26949	8.0
257.15646	20.1
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258.18976	146.0
259.04642	49.5
259.20718	20.5
259.2442	142.4
259.61896	30.2
260.25043	74.6
261.00342	137.7
261.14264	71.8
261.17624	55.3
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263.1994	120.2
263.23694	59.0
264.26709	58.8
264.96091	39.5
265.21539	9.3
267.06607	11.1
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275.27377	74.8
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276.99875	9.0
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278.21509	69.1
279.23151	571.9
279.66638	13.1
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283.11612	114.0
283.20428	136.3
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286.26721	72.3
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287.22864	120.4
287.26712	11.0
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289.25269	60.8
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297.52441	41.5
297.54675	15.9
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357.35553	93.2
360.33835	57.8
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373.66232	29.2
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399.32104	81.5
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411.43567	8.7
411.52908	42.0
412.06418	41.3
412.26282	64.5
412.33682	138.8
412.36954	58.1
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414.84305	24.9
415.23849	103.8
415.289	40.1
415.3555	53.6
415.75171	30.1
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417.2634	27.0
417.29538	7.4
419.29764	67.0
419.35458	171.0
419.42816	5.1
420.20947	36.3
421.27231	12.1
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422.27106	19.2
423.31616	67.0
424.14145	66.7
424.27466	92.3
429.21793	16.1
429.3371	2155.2
429.52094	78.0
429.57739	13.7
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429.91946	79.7
429.95517	10.1
430.33841	224.6
430.38586	10.1
431.38931	28.8
431.96005	24.1
433.32214	77.8
445.29523	18.4
447.27136	32.0
447.34213	1785.6
447.4881	11.9
447.76059	9.0
447.82315	14.0
447.95001	6.4
448.10452	14.0
448.33429	65.6
448.35367	56.0
448.4563	29.1
448.78772	32.0
452.12222	98.1
455.27789	85.9
455.33865	7.0
461.00699	24.8
462.32718	35.3
463.21838	48.0
465.03207	58.7
465.19522	137.4
465.21835	63.0
465.29852	859.9
465.35352	1412.0
465.63293	10.8
465.89185	22.2
465.9444	40.3
465.98193	19.1
466.11707	21.3
466.23782	74.7
466.29803	195.2
466.35681	233.2
478.32889	53.0
480.32437	77.3
492.81268	78.0
505.31131	14.5
526.70197	50.1
550.10101	20.3
555.28455	23.9
559.27533	75.8
662.36157	11.6
774.35065	74.3
803.49158	12.0
827.16803	76.2
831.02869	31.1
874.02893	72.7
1148.54504	24.1
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009I8S
PEPMASS=465.358297
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=47.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 30.0478; sirius atomic difference: 2C, 6H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009I8S
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009I8S
SCANS=2391
ADDUCT=[M+H]+
EXACTMASS=464.35099684
FORMULA=N/A
SPLASH=splash10-004j-0975700000-e5dc82a004797deab091
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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120.09118	30.0
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159.1115	36.0
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188.15013	26.0
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190.99687	28.0
193.08873	43.0
194.00175	30.0
196.09726	20.0
196.77065	42.0
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199.10808	30.0
200.08362	39.0
201.12514	25.0
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300.98331	33.0
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383.31815	24.0
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387.33228	96.0
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394.31573	35.0
399.32422	20.0
411.32224	162.0
412.33618	91.0
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420.25479	21.0
423.20038	16.0
427.3533	16.0
429.22708	18.0
429.26666	30.0
429.33612	533.0
429.43256	17.0
430.24915	32.0
430.34131	156.0
430.43906	11.0
447.34155	105.0
448.35876	72.0
450.33023	22.0
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461.23291	16.0
461.50018	20.0
462.26669	29.0
463.22769	59.0
463.33502	56.0
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466.25757	34.0
466.40717	50.0
467.09839	13.0
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468.08441	15.0
468.1575	17.0
468.5463	18.0
469.32486	44.0
511.25903	26.0
582.16602	11.0
585.92377	18.0
588.76605	11.0
589.53406	12.0
940.55139	14.0
1564.21118	16.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009I8T
PEPMASS=465.358237
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=47.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 30.0477; sirius atomic difference: 2C, 6H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009I8T
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009I8T
SCANS=2392
ADDUCT=[M+H]+
EXACTMASS=464.35093697
FORMULA=N/A
SPLASH=splash10-01u1-1874900000-8ea443830cb73d4d0672
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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81.0673	43.0
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89.0591	50.0
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102.20941	33.0
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107.08667	83.0
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121.17096	12.0
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128.06161	18.0
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131.0162	27.0
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133.01137	27.0
133.1012	41.0
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144.07263	49.0
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149.1403	36.0
150.1355	29.0
150.96581	22.0
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156.09773	56.0
157.10046	89.0
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162.12294	37.0
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174.98657	39.0
175.14899	72.0
176.07234	36.0
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180.9933	35.0
183.04739	37.0
184.12019	28.0
184.95276	66.0
185.13503	45.0
187.14839	33.0
188.94766	30.0
189.02013	29.0
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191.00145	72.0
191.11034	52.0
192.1188	32.0
193.19476	35.0
197.13109	41.0
199.10855	43.0
200.15727	39.0
202.97049	26.0
202.99898	31.0
205.11305	31.0
206.07814	28.0
207.02811	48.0
207.13704	38.0
207.21323	27.0
208.08461	11.0
209.03496	21.0
209.116	34.0
210.00806	17.0
211.00659	28.0
211.14838	25.0
219.01718	27.0
219.12859	37.0
223.05827	84.0
224.06393	61.0
224.15678	30.0
225.16216	40.0
229.04065	34.0
229.16025	35.0
230.16562	28.0
231.13501	11.0
231.2067	36.0
232.23228	41.0
233.12299	27.0
235.14661	20.0
239.14835	34.0
240.09825	28.0
241.0899	33.0
243.13968	40.0
247.04984	69.0
263.02972	12.0
263.19083	28.0
265.02115	27.0
265.05869	38.0
265.98697	18.0
266.02875	15.0
267.00534	34.0
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271.16547	65.0
279.10471	42.0
281.05621	24.0
283.02814	55.0
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284.05405	40.0
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285.21942	19.0
285.28284	22.0
286.18762	38.0
287.08197	26.0
287.27228	65.0
289.18625	21.0
291.27051	35.0
295.15482	30.0
299.01266	23.0
299.06421	177.0
299.12064	49.0
299.21381	37.0
300.05972	35.0
300.24548	28.0
300.3793	27.0
301.06274	42.0
301.32031	20.0
302.67966	37.0
302.79395	28.0
302.86432	13.0
303.15457	30.0
305.20871	27.0
310.36588	14.0
311.13089	18.0
319.28018	34.0
319.61359	20.0
329.28387	47.0
330.28653	28.0
339.11862	16.0
343.94608	20.0
344.33627	31.0
345.24249	38.0
345.27792	35.0
347.29144	27.0
350.29916	39.0
355.07007	27.0
355.17108	11.0
357.19745	36.0
359.03113	25.0
360.27405	34.0
367.2807	33.0
369.31616	93.0
371.11111	22.0
375.0567	55.0
375.20465	35.0
376.78082	11.0
377.2619	22.0
383.32193	19.0
385.3349	22.0
387.32886	88.0
388.29126	29.0
388.32211	28.0
393.31805	25.0
394.32822	38.0
398.31241	32.0
405.35474	48.0
409.0155	30.0
409.97705	26.0
411.32666	259.0
412.33319	119.0
412.61209	12.0
417.34811	40.0
419.33868	33.0
423.18088	19.0
427.36472	20.0
427.97083	29.0
428.92249	22.0
429.33475	556.0
430.33322	221.0
431.3475	95.0
432.00589	17.0
432.33423	29.0
432.36972	29.0
434.3237	32.0
436.15878	48.0
438.24954	36.0
440.87836	46.0
446.35876	19.0
447.34961	273.0
448.29282	23.0
448.35574	42.0
449.39008	55.0
454.59256	24.0
455.79324	18.0
456.59637	23.0
463.25995	18.0
463.32501	21.0
463.39944	36.0
464.37558	21.0
465.19818	16.0
465.29596	50.0
465.33875	144.0
466.30484	44.0
467.2189	17.0
467.31815	38.0
467.38446	35.0
468.26337	19.0
468.40686	18.0
469.3479	54.0
495.25616	28.0
613.33838	26.0
702.40167	19.0
912.60565	18.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009I8U
PEPMASS=465.35909
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 30.0486; sirius atomic difference: 2C, 6H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009I8U
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009I8U
SCANS=2393
ADDUCT=[M+H]+
EXACTMASS=464.351790169271
FORMULA=N/A
SPLASH=splash10-01sj-4974300000-711d3afae9eb7ac7c5e6
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
26.86243	212.4
43.05454	899.0
43.08641	15.2
44.05711	119.9
46.06464	120.5
55.05487	200.2
55.58758	32.1
55.77973	11.0
57.07016	897.9
57.10186	18.0
57.23059	49.6
61.02929	153.1
65.03903	255.9
67.05401	943.0
67.09038	17.1
67.10741	5.0
67.28876	16.7
69.06942	720.0
69.11642	6.0
71.08581	1324.1
71.11873	26.1
71.50408	25.1
77.03687	96.7
79.05349	661.0
81.06985	1457.8
81.34708	26.9
83.08479	1512.1
83.11922	30.6
85.02845	114.2
85.06434	318.0
85.10097	1297.2
85.23396	14.0
85.60982	17.4
89.05859	24.7
91.05329	516.0
91.09056	10.4
93.07054	774.8
93.36945	54.8
93.4493	11.1
94.07226	44.4
95.08533	1549.1
95.82072	18.0
96.08681	54.4
97.06558	316.8
97.10065	1129.1
97.18378	38.0
97.49256	22.0
99.04214	129.6
99.07949	261.4
99.19965	32.0
105.06798	193.3
105.43266	26.7
106.16542	5.0
107.04824	81.2
107.08542	677.0
107.7766	20.4
108.08816	68.4
109.06326	123.5
109.10094	1319.4
109.16618	5.0
109.20471	7.6
109.32014	28.4
111.07967	48.3
111.116	473.5
111.1457	17.1
113.09557	430.6
117.06649	19.0
117.11631	34.7
119.08525	1336.8
121.06509	359.2
121.10074	681.4
121.14692	10.2
122.10574	177.0
122.14413	5.3
123.07935	304.1
123.11583	925.9
124.11533	8.1
125.05956	380.9
125.09364	41.3
125.13204	66.2
127.06939	17.1
127.10769	140.1
127.3287	19.0
130.07405	10.1
131.08298	187.5
131.60551	26.8
133.06325	77.6
133.10074	1204.7
133.32655	9.1
134.10342	235.5
135.08295	85.0
135.11577	1477.4
135.16873	17.9
135.32561	18.1
136.11185	22.0
137.09538	125.0
137.13304	1175.7
137.67	11.2
138.0966	178.2
138.13585	99.2
139.07687	596.4
139.11067	154.7
140.71002	40.2
141.12303	76.4
141.16255	33.7
143.08044	20.5
145.10143	712.3
147.11887	291.0
148.08144	14.9
148.11682	39.8
148.33908	32.5
149.09277	115.0
149.13142	1581.7
149.17892	15.1
149.29892	7.6
149.48036	31.4
149.6192	21.2
151.11082	234.8
151.14725	85.3
151.22484	55.1
153.09003	162.0
153.12549	168.0
153.18102	7.0
155.1051	1976.4
155.14175	140.1
155.74829	41.3
156.11337	96.1
156.20081	11.6
157.10216	258.3
158.10239	177.0
158.97643	13.1
159.09023	89.1
159.11694	246.0
161.09679	99.1
161.13077	703.8
161.18045	14.2
162.13138	46.0
163.11168	406.5
163.14586	1072.3
163.21805	12.0
163.53642	53.8
164.11313	118.6
164.14789	25.3
164.27531	5.3
165.12689	496.2
165.18324	5.1
165.42465	24.2
166.12834	140.4
166.15886	16.3
166.62552	16.1
167.18193	70.4
169.11522	84.4
169.13977	7.1
171.10063	334.1
171.14926	6.0
173.13232	728.1
174.13583	180.4
175.00624	169.0
175.10966	249.6
175.14783	824.3
175.21304	9.0
175.2993	13.3
175.36133	6.4
175.63676	32.1
177.12665	345.9
177.16046	946.6
177.24429	6.0
178.1292	282.0
178.19446	12.4
179.10687	93.2
179.18105	70.2
181.12032	599.4
181.15401	104.0
183.02234	96.0
183.09903	66.3
183.11682	274.1
184.07042	124.6
184.10173	74.2
185.00681	107.4
185.13185	214.1
185.43713	63.4
187.00572	112.5
187.0722	131.5
187.11443	37.3
187.14629	516.2
187.38568	14.1
187.60719	6.2
189.12976	272.0
189.16391	944.6
189.41429	23.0
189.63069	65.9
190.12366	75.2
190.16751	179.4
190.61902	43.9
191.03888	25.0
191.14442	436.0
191.17816	622.6
192.14719	31.2
193.12234	30.1
193.15738	165.6
193.19087	126.4
194.99155	72.8
195.09958	6.1
195.13576	515.5
195.18175	18.2
195.28928	30.5
195.6776	34.0
196.13991	122.0
197.09254	170.4
197.12955	70.0
197.60361	31.6
198.05449	111.1
198.08316	16.0
199.14664	39.2
201.12875	75.2
201.16161	151.3
202.17081	144.4
203.13748	86.3
203.18057	232.1
205.12022	289.7
205.15654	253.0
205.20372	24.1
205.96811	108.7
207.13454	80.8
207.46297	17.4
207.98282	31.2
208.14139	185.9
209.03938	82.6
209.15254	1093.2
209.22345	41.0
210.41312	38.8
211.14604	250.8
211.38185	30.4
211.62479	36.8
213.12518	23.2
213.16537	128.0
214.16338	171.1
215.1429	81.1
215.18034	31.8
217.65161	32.0
218.19608	108.1
219.16875	63.5
219.20677	98.6
221.15518	358.2
221.22153	11.0
222.20013	57.0
223.00984	84.5
223.02769	46.3
223.06464	17.6
223.10681	47.2
223.16914	499.4
223.76625	66.2
225.05846	47.2
225.13989	149.9
225.16148	81.2
226.16589	63.7
226.93874	122.6
226.98969	5.0
227.1821	136.5
227.41339	187.1
229.16121	114.3
229.1955	328.4
229.22696	28.6
231.00482	30.0
231.17044	111.1
231.2095	894.6
233.22601	4513.8
233.4713	29.4
233.55661	6.1
233.7415	15.1
233.77208	11.0
234.15575	41.2
234.22386	245.1
234.46381	25.6
234.79407	14.3
234.82605	18.4
235.1319	95.8
235.1678	241.8
235.20161	131.8
235.24196	244.2
236.24365	16.3
237.00531	26.2
237.1841	163.4
237.40742	45.0
237.55646	39.1
237.93245	39.2
237.99791	42.3
239.09785	12.2
239.13818	25.5
239.25392	38.4
240.15834	41.0
240.17421	27.8
241.18909	121.0
242.12943	26.0
243.17155	270.9
243.21182	141.7
244.13902	111.5
244.17644	177.3
245.14769	78.2
245.18976	82.4
245.22473	622.4
246.15979	35.7
247.13506	83.1
247.16833	352.6
247.19975	201.1
247.24103	278.4
248.16368	24.9
248.24449	48.0
249.17712	138.1
249.25359	28.8
251.16251	43.0
251.19873	241.9
251.23428	28.1
253.19276	264.5
254.87	26.0
255.20857	338.5
257.18176	56.1
257.23019	281.9
257.28363	8.0
258.27188	34.3
259.17215	51.1
259.19977	228.1
259.24155	473.8
259.29581	9.1
259.84485	18.8
259.87833	30.1
260.2092	19.0
260.30472	32.8
261.05103	85.2
261.07953	11.0
261.18665	74.1
261.21786	179.7
261.25385	84.0
263.19711	149.0
263.23148	78.4
263.46536	11.7
264.16406	66.6
264.19858	32.4
265.15518	107.9
265.21436	79.0
267.17746	164.5
267.21371	255.5
268.19357	76.1
269.22336	354.4
271.20175	201.8
271.23758	341.8
272.19324	155.3
272.25668	5.0
273.22336	194.3
273.25259	116.6
275.15591	239.1
275.19843	621.8
275.23331	917.1
275.58698	12.1
275.84116	16.1
276.20251	203.6
277.21875	426.6
278.21512	283.0
278.25101	59.2
279.22971	445.7
281.05774	42.5
281.22604	257.8
281.8472	80.6
283.03983	22.6
283.12003	58.0
283.20267	38.4
283.23843	207.5
284.20264	53.6
284.63147	20.1
285.2139	20.5
285.521	24.2
286.79007	14.0
287.15997	20.4
287.20096	175.6
287.22998	112.1
287.29102	14.7
287.39267	19.2
288.26273	38.1
289.21597	307.9
289.25159	133.8
289.2861	118.5
289.35022	5.2
290.02628	95.4
290.14456	112.1
290.20959	92.7
291.23096	205.2
293.21344	75.5
293.24942	1539.6
293.32178	19.4
293.6236	110.1
293.67871	10.2
294.25589	77.0
294.31827	95.0
294.66776	81.0
295.19543	161.9
295.24561	442.8
297.21753	169.0
297.24716	72.0
298.92242	46.4
299.10532	105.1
299.2352	445.7
300.23935	247.5
301.13309	17.2
301.17078	37.8
301.19574	30.8
301.24832	85.4
301.59158	23.5
301.91302	16.0
302.25467	156.6
303.22931	245.2
303.2572	93.4
305.01981	14.4
305.24072	367.9
306.22961	45.0
307.22675	202.0
307.26208	169.3
307.3063	8.1
307.56747	80.2
309.24811	146.1
311.19098	29.0
311.2381	70.6
312.22174	167.6
312.28391	13.2
313.1149	52.0
313.21375	36.5
313.24991	433.0
313.40961	24.1
313.60156	11.7
313.64313	24.4
313.82831	21.5
315.23502	133.0
315.26419	180.9
315.4321	33.4
317.20593	164.5
317.24496	264.3
317.28235	122.1
317.77264	23.8
318.24417	77.8
319.21741	93.2
319.26443	150.3
320.26401	16.3
321.24002	507.0
321.30191	7.0
322.24509	73.7
323.18326	86.0
323.21393	33.6
323.25595	5.0
324.10422	27.8
324.85226	26.0
325.2438	26.6
325.28488	31.1
327.23145	76.2
327.26978	350.2
327.32019	15.0
328.22885	55.7
328.26306	98.7
329.2507	283.6
329.2821	193.2
329.31232	209.4
331.2608	835.2
332.263	144.1
332.72159	32.2
333.19528	87.6
333.24036	277.0
333.27734	84.4
335.16275	117.3
335.18146	67.0
335.22012	96.4
335.29559	51.2
335.3443	129.4
335.59564	17.9
337.14423	99.3
338.28949	32.9
338.8262	31.0
339.30646	11.0
340.16571	45.3
340.28085	94.0
340.80991	51.0
341.24109	97.9
341.28918	60.1
341.97009	7.1
342.24847	42.3
342.32394	34.0
343.25763	101.0
343.30252	14.1
344.26422	181.2
345.27542	280.8
345.33517	36.0
347.25735	147.0
347.29083	117.1
348.23041	49.5
348.28885	86.4
349.03442	16.6
349.30801	42.1
349.41855	60.2
351.30286	110.3
352.55878	14.1
353.06375	20.7
353.29019	50.0
355.26529	134.1
355.29111	36.5
355.81976	61.6
359.2641	222.0
359.3291	21.3
361.2771	75.0
361.30258	45.3
363.32233	381.3
365.19791	32.3
365.28067	62.1
365.31888	112.0
366.32159	45.1
366.55124	79.1
368.90543	48.1
369.13748	226.5
369.28534	19.4
369.3143	141.9
369.63318	17.2
369.79382	50.4
370.31598	73.5
373.33224	29.2
374.22952	97.2
375.2933	234.5
375.33331	24.5
377.33853	88.0
379.28296	17.1
383.28949	81.0
383.33118	397.7
384.32602	61.9
384.34586	80.0
384.48172	70.1
385.31641	129.0
386.59857	57.4
387.28568	143.6
387.32315	1661.4
387.45361	6.0
387.85809	25.2
388.32736	256.1
389.30075	67.2
391.19415	135.0
391.35574	142.4
393.31369	377.7
393.77634	18.9
394.31683	87.4
394.48093	27.5
394.81253	31.1
395.33377	68.7
397.31229	18.2
398.35159	97.5
399.20752	82.6
400.74237	9.3
401.02106	16.0
401.34024	1747.6
401.4668	8.2
401.76242	31.9
401.82233	43.0
402.34634	199.6
403.36459	39.0
403.73816	23.1
405.32944	54.1
406.38065	7.3
411.32578	2421.2
411.41287	17.2
411.54395	29.6
411.69028	26.1
411.80978	24.3
412.32785	301.0
412.72363	37.2
412.91129	11.1
413.66833	31.3
414.80234	57.1
414.8381	99.1
415.17139	31.6
415.21698	63.5
415.28406	163.7
415.3634	21.8
416.6481	107.7
419.2991	101.4
419.36044	68.0
423.95901	39.1
424.13797	23.0
427.38983	153.6
429.06964	106.2
429.29074	103.2
429.33594	2961.5
429.49896	65.2
430.08347	7.1
430.14648	41.2
430.33636	450.2
430.414	15.3
431.08463	52.4
431.33511	34.3
433.01962	35.7
433.81134	13.1
433.99207	6.0
434.21011	29.6
434.31421	40.3
447.34665	470.3
447.68973	10.3
447.80527	15.1
448.23529	103.8
448.27817	53.1
448.33789	131.3
448.36752	52.2
456.02011	77.0
463.20276	49.2
464.75418	54.4
465.15851	65.5
465.21548	41.5
465.25107	49.7
465.30215	387.3
465.34955	2096.3
465.42545	57.0
465.47021	23.1
465.7103	25.1
465.79321	22.0
466.29971	246.0
466.32532	151.3
466.3623	99.4
467.09976	40.3
467.14484	11.1
483.55011	15.4
523.81641	34.0
524.42841	16.3
539.29846	27.8
551.38129	39.4
575.70239	177.3
575.76697	12.1
603.14551	21.1
670.19775	45.6
699.71881	18.3
714.52838	9.5
746.98242	8.3
832.64178	67.0
832.89581	154.7
837.27057	15.0
846.36591	22.0
860.47693	34.1
933.9491	28.0
1176.50061	41.3
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009I8V
PEPMASS=465.378367
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=33.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 30.0679; sirius atomic difference: -1C, 10H, 2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009I8V
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009I8V
SCANS=2394
ADDUCT=[M+H]+
EXACTMASS=464.3710666
FORMULA=N/A
SPLASH=splash10-00lr-1553900000-19dd9249aa9537e1fc87
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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1981.39514	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009I8W
PEPMASS=466.292538
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=33.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 30.982; sirius atomic difference: -4C, 2H, 1N, 2O, 1P) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009I8W
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009I8W
SCANS=2395
ADDUCT=[M+H]+
EXACTMASS=465.28523804
FORMULA=N/A
SPLASH=splash10-016r-0425900000-511c931e6edfdf4f5429
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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737.41974	20.0
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797.38654	36.0
993.56885	13.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009I8X
PEPMASS=466.317631
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=33.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 31.0071; sirius atomic difference: 1H, 1N, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
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SPECTRUMID=GNPS2LIB00000009I8X
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009I8X
SCANS=2396
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009I8Y
PEPMASS=466.328051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=33.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
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ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009I8Y
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INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
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END IONS

BEGIN IONS
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DATACOLLECTOR=helenamrusso
SMILES=N/A
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INSTRUMENT_MODEL=maXis impact
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009I90
PEPMASS=466.329443
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=33.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 31.0189; sirius atomic difference: -1C, 1H, 3N) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009I90
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009I90
SCANS=2399
ADDUCT=[M+H]+
EXACTMASS=465.32214296
FORMULA=N/A
SPLASH=splash10-014j-0443900000-c7115afa2501735b4670
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
81.07077	20.0
86.43546	32.0
87.04114	32.0
89.06049	26.0
95.0862	55.0
106.06554	23.0
110.11023	22.0
115.03629	31.0
119.08804	38.0
123.1153	26.0
131.0853	31.0
133.09958	36.0
139.07718	21.0
143.06998	28.0
145.0977	30.0
147.11819	23.0
149.05157	27.0
149.07866	25.0
151.1125	31.0
153.09439	30.0
159.03104	19.0
159.11938	28.0
163.146	24.0
165.0564	27.0
165.08289	34.0
166.08827	24.0
171.03305	28.0
172.10918	13.0
175.97502	17.0
181.07352	20.0
188.15486	27.0
198.1441	25.0
203.06802	29.0
209.14478	20.0
211.14789	19.0
214.02859	21.0
219.1283	26.0
221.15213	19.0
223.16537	59.0
227.99416	21.0
228.97385	22.0
229.1178	20.0
229.17072	30.0
235.1425	16.0
237.17885	20.0
241.17332	24.0
245.16664	30.0
249.18588	16.0
251.19705	16.0
253.10918	21.0
271.21436	29.0
273.16318	33.0
276.1416	24.0
277.13715	26.0
277.18585	15.0
277.2222	31.0
283.20697	19.0
293.23502	21.0
294.3158	69.0
295.31711	44.0
303.15979	29.0
303.23337	22.0
307.24109	25.0
312.23392	13.0
313.2226	19.0
314.21274	21.0
315.15445	14.0
316.2652	18.0
323.21347	16.0
324.28839	19.0
327.2251	19.0
328.13098	17.0
329.25742	16.0
329.28156	14.0
331.22827	28.0
333.27386	26.0
340.22922	32.0
343.30777	19.0
347.1517	24.0
347.29877	20.0
349.22467	20.0
353.26105	17.0
363.25583	17.0
374.96002	29.0
383.23865	31.0
383.28555	16.0
387.32608	17.0
388.32043	19.0
393.05966	26.0
393.26315	18.0
394.21881	14.0
404.15039	32.0
411.31674	55.0
413.32739	36.0
414.23648	20.0
423.33572	16.0
428.33374	26.0
429.29126	22.0
429.33524	48.0
430.28815	18.0
431.27765	27.0
431.35626	72.0
433.32748	12.0
434.32486	18.0
434.95856	14.0
436.19568	25.0
439.89136	19.0
444.69232	24.0
445.33929	26.0
446.37421	55.0
447.34268	74.0
448.3035	23.0
448.36102	25.0
449.18311	24.0
449.31644	21.0
451.35837	22.0
453.34625	19.0
463.3288	30.0
464.22647	25.0
464.30185	39.0
464.34094	18.0
464.80243	23.0
465.35904	23.0
465.3894	20.0
466.2807	19.0
466.33026	244.0
466.43835	32.0
467.21051	25.0
467.27805	26.0
468.25305	12.0
468.28775	22.0
468.37909	21.0
469.3006	38.0
469.39841	19.0
470.37091	50.0
471.38611	13.0
483.38043	17.0
501.28238	13.0
579.31079	26.0
579.47455	11.0
707.4696	17.0
752.52618	17.0
758.42242	25.0
817.58398	16.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009I91
PEPMASS=466.3526
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 31.0421; sirius atomic difference: 1C, 5H, 1N; buddy atomic difference: 1C, 5H, 1N); potential ISF/adduct/isotope [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009I91
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009I91
SCANS=2400
ADDUCT=[M+H]+
EXACTMASS=465.3453
FORMULA=N/A
SPLASH=splash10-014i-2966600000-9ad55c1beb90bfd9a7e7
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
52.99271	1230.7
54.61047	1217.3
55.05471	2121.4
56.12514	1399.2
57.07008	1385.6
69.06989	3185.6
71.08546	1577.5
72.94138	1502.6
81.06976	6496.9
83.0853	3724.8
85.06403	1627.1
93.06985	2400.3
95.08555	19018.9
97.10084	3432.6
105.06956	2555.1
107.08489	6983.2
109.10109	15229.8
111.11625	2668.0
119.08455	4556.8
121.10113	7266.8
123.07958	3867.3
123.1166	11428.0
127.07433	1770.9
133.10031	6736.8
135.11578	6039.6
137.095	2881.1
137.13152	6418.9
139.14688	1763.4
145.10036	4298.9
147.11571	6817.8
149.0956	1785.5
149.13268	7444.9
151.07365	2045.3
151.14836	9620.1
158.9761	1425.1
159.11591	3624.6
161.1311	6935.4
163.11116	1924.0
163.1479	11705.6
165.1264	1540.1
173.13126	5820.6
175.14749	1766.2
177.12704	3987.7
177.16371	13593.8
184.61873	1554.3
187.14717	1987.0
188.10611	1852.1
189.16243	2635.6
191.14189	3427.4
191.17928	3515.5
196.29813	1491.3
201.16319	3549.6
202.66566	1938.3
203.17813	4591.3
205.15588	1517.9
205.19496	42099.0
207.20943	2213.2
214.12181	1998.2
215.17784	2913.3
217.19376	2747.2
227.17831	2486.4
229.19435	1971.9
241.19359	1939.1
245.22456	6242.1
246.11044	4847.2
248.12709	2290.8
267.36365	2024.1
271.24014	5395.4
273.25757	21992.6
281.2446	1416.1
285.25665	1814.0
287.23587	3147.5
297.25552	5224.9
311.27228	10306.9
315.26816	17287.5
316.58432	1778.4
329.28345	14456.5
347.29462	16447.1
353.27988	4990.9
371.29559	10201.5
375.28604	3921.1
389.30481	54298.8
406.27429	8052.0
425.30121	16491.0
466.29675	110921.8
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009I92
PEPMASS=466.351814
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 31.0413; buddy atomic difference: 1C, 5H, 1N) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009I92
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009I92
SCANS=2401
ADDUCT=[M+H]+
EXACTMASS=465.34451443
FORMULA=N/A
SPLASH=splash10-0kar-1988300000-7318c9c0b6112263042e
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
50.77701	136.0
53.91587	232.0
67.40371	240.0
92.96053	224.0
93.05448	208.0
94.98998	264.0
97.0864	292.0
99.02952	224.0
103.04413	320.0
111.03376	260.0
119.07846	288.0
121.09366	200.0
122.96918	212.0
124.92353	180.0
125.01021	172.0
125.12137	204.0
132.88583	268.0
133.08987	180.0
135.10532	240.0
136.11751	208.0
137.05226	320.0
139.06094	216.0
140.06866	192.0
141.07513	168.0
143.07747	132.0
145.09068	184.0
147.069	216.0
148.11235	264.0
150.0591	204.0
155.07808	144.0
157.09364	368.0
159.07185	276.0
159.11362	200.0
161.08415	156.0
161.12807	216.0
163.1369	208.0
165.09537	224.0
167.07082	236.0
167.09634	168.0
171.07227	180.0
172.02762	236.0
175.09972	180.0
175.14706	208.0
177.12054	236.0
178.16714	180.0
179.09177	128.0
181.11403	220.0
185.08711	164.0
185.13066	244.0
186.18408	156.0
187.13809	236.0
191.17015	120.0
193.12056	260.0
195.10146	164.0
197.12346	180.0
199.10083	204.0
201.11713	136.0
201.1566	92.0
203.16626	220.0
205.08055	192.0
209.16026	204.0
211.14296	232.0
215.13933	136.0
216.95973	268.0
217.1208	184.0
217.14424	144.0
217.18526	160.0
218.46153	272.0
219.13454	260.0
221.12282	268.0
227.13852	200.0
229.1161	152.0
231.13161	728.0
231.16379	156.0
231.21216	224.0
233.11435	136.0
234.03796	128.0
237.15942	236.0
241.19423	228.0
241.27634	172.0
244.21561	132.0
245.14536	160.0
251.19244	288.0
254.14693	172.0
255.20335	132.0
257.24622	280.0
259.14682	220.0
266.16034	204.0
267.16666	236.0
269.14261	148.0
273.17465	352.0
274.25421	160.0
280.74133	148.0
283.26172	104.0
284.17581	104.0
285.20554	208.0
285.25589	248.0
287.27081	264.0
288.16074	240.0
289.21793	128.0
294.1748	196.0
295.3147	188.0
299.1394	244.0
301.16791	156.0
301.22311	168.0
302.91605	104.0
307.27133	260.0
309.25961	200.0
313.29037	360.0
314.293	180.0
314.33881	188.0
315.19583	160.0
315.2276	148.0
315.25583	148.0
317.27444	196.0
319.26041	204.0
321.2312	196.0
323.26526	112.0
325.20175	196.0
325.2879	176.0
329.27963	188.0
330.24347	180.0
331.2883	224.0
332.30579	164.0
337.09177	188.0
339.00696	196.0
340.30753	132.0
341.28369	96.0
342.27963	120.0
343.30096	160.0
343.33228	188.0
344.12097	120.0
345.27246	160.0
347.29221	116.0
349.23611	188.0
351.25995	176.0
351.30466	240.0
353.24106	228.0
357.23123	212.0
357.27667	132.0
357.3515	164.0
360.03961	256.0
362.29877	96.0
367.29144	260.0
372.29913	168.0
373.32394	140.0
376.10608	108.0
377.29053	144.0
385.31592	140.0
386.31137	312.0
387.32047	208.0
387.42389	136.0
390.30115	200.0
391.34091	176.0
395.28888	144.0
396.30524	124.0
401.25937	116.0
403.31781	172.0
403.35263	184.0
405.20721	132.0
406.35245	216.0
407.18637	164.0
413.30783	224.0
414.30695	232.0
416.32257	144.0
427.3541	176.0
431.3132	156.0
438.38831	180.0
463.27155	192.0
463.30148	164.0
463.34	164.0
464.29041	100.0
465.32532	212.0
466.33148	248.0
468.21359	244.0
468.31253	228.0
469.29385	124.0
1268.29248	164.0
1977.09937	204.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009I93
PEPMASS=466.353088
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 31.0426; sirius atomic difference: 1C, 5H, 1N) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009I93
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009I93
SCANS=2402
ADDUCT=[M+H]+
EXACTMASS=465.3457883789061
FORMULA=N/A
SPLASH=splash10-014j-2985800000-3f23851c6f86ddab4a20
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
53.66196	1076.2
55.05477	2255.3
61.28969	1000.5
69.07008	1273.4
81.06993	4082.8
83.08545	1805.6
95.08549	9189.9
97.10107	1986.5
101.08559	1250.5
107.08551	3910.3
109.10096	6012.6
119.08532	2541.3
121.10111	4282.0
123.11664	4133.2
133.10075	3349.9
135.11688	3890.7
137.09625	1369.6
137.1326	2843.2
145.10057	2650.5
147.11688	1710.6
149.13248	6839.6
151.14813	3259.8
153.7261	1246.0
159.11685	2247.4
161.13251	1324.8
163.14806	3892.2
167.72495	1454.4
173.13228	2592.1
175.14838	1326.6
177.12669	2244.8
177.16325	5801.0
182.0808	1898.4
185.13371	1352.6
189.16336	2118.3
191.17982	2025.2
200.10611	1515.7
201.16376	1801.7
203.17889	1415.5
205.19492	13927.5
208.09657	1765.2
210.11301	1954.9
218.20139	1414.0
231.08829	5747.7
245.10466	1485.3
245.22557	2115.6
246.11226	17270.7
248.12758	1975.2
260.12869	3948.8
273.25754	11875.1
297.25726	1927.1
311.27255	5016.7
314.1752	2214.4
315.26773	5142.0
329.28329	7437.7
347.29355	3979.6
353.28311	1980.3
371.29343	2054.4
382.1452	1433.6
389.30563	14098.3
396.09894	1314.9
406.2746	2688.5
406.32007	1735.8
425.30176	12048.7
451.25073	1573.7
466.30298	57597.6
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009I94
PEPMASS=466.36204
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=33.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 31.0515; sirius atomic difference: 5H, 3N, -1O; buddy atomic difference: 5H, 3N, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009I94
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009I94
SCANS=2403
ADDUCT=[M+H]+
EXACTMASS=465.35474008
FORMULA=N/A
SPLASH=splash10-0hh0-0378900000-acd9fc2ea5cfed51bf7d
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
115.07635	37.0
127.10709	22.0
131.08278	24.0
137.12888	28.0
163.14601	38.0
165.08636	24.0
167.1468	20.0
175.07805	21.0
187.14565	24.0
189.1656	32.0
193.15518	17.0
211.16464	25.0
217.16049	35.0
218.1255	28.0
227.17384	31.0
235.16435	30.0
243.16989	32.0
260.16818	29.0
269.18152	57.0
273.21918	43.0
279.22952	45.0
281.09052	37.0
285.18491	22.0
287.20151	33.0
289.22067	35.0
289.86862	34.0
290.22083	29.0
292.18344	26.0
292.92883	29.0
297.79483	25.0
301.23215	32.0
303.23495	38.0
305.20767	26.0
305.25247	28.0
311.23846	26.0
316.23392	22.0
317.28336	30.0
321.28055	33.0
329.28033	32.0
331.26068	68.0
333.24393	20.0
333.27695	20.0
334.27487	35.0
346.23898	27.0
347.29919	18.0
383.31973	21.0
385.35446	17.0
387.32111	47.0
389.29901	34.0
389.35571	55.0
395.29749	23.0
396.32974	27.0
401.34637	54.0
405.32544	19.0
411.22351	32.0
411.32599	41.0
413.33646	39.0
413.79684	28.0
417.32678	23.0
419.35535	35.0
423.349	22.0
427.32446	34.0
429.3107	25.0
429.33279	30.0
431.35031	24.0
447.3522	34.0
449.34528	34.0
450.36746	32.0
463.38907	23.0
465.26056	31.0
465.36072	33.0
465.65521	35.0
466.36102	41.0
467.28455	22.0
467.37744	29.0
467.56375	23.0
467.81866	17.0
569.24463	17.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009I95
PEPMASS=466.387312
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 31.0768; sirius atomic difference: 2C, 9H, 1N, -1O; buddy atomic difference: 2C, 9H, 1N, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009I95
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009I95
SCANS=2404
ADDUCT=[M+H]+
EXACTMASS=465.3800116690901
FORMULA=N/A
SPLASH=splash10-029t-0112900000-12781de86f87e9109389
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=SCIEX
INSTRUMENT_MODEL=TripleTOF 5600
IONIZATION=ESI
CHROMATOGRAPHY=LC
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345.202	0.1
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349.31027	0.0
357.35287	0.1
367.33365	0.1
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377.30243	0.0
377.323	0.1
385.34494	0.4
387.33417	0.1
389.33929	0.8
392.29449	0.2
395.32855	0.9
403.35468	2.2
403.39987	0.1
405.36636	0.2
406.18561	0.1
412.3302	0.1
413.33698	4.4
423.29007	0.3
425.12582	0.0
430.36264	0.0
430.79755	0.0
431.34723	5.5
436.24594	0.0
448.31287	0.1
448.33914	0.0
449.30289	0.1
449.36111	5.0
453.03082	0.1
464.83505	0.1
466.24799	0.4
466.27887	0.0
466.32553	2.5
466.38779	2.5
466.44296	0.1
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009I96
PEPMASS=466.390103
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 31.0796; sirius atomic difference: 2C, 9H, 1N, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009I96
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009I96
SCANS=2405
ADDUCT=[M+H]+
EXACTMASS=465.382802826642
FORMULA=N/A
SPLASH=splash10-02aj-0012900000-443d984ae20a6c5143be
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=SCIEX
INSTRUMENT_MODEL=TripleTOF 5600
IONIZATION=ESI
CHROMATOGRAPHY=LC
59.06363	0.1
60.083	0.0
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71.08562	0.0
81.06902	0.0
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121.10084	0.0
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143.09425	0.0
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149.09592	0.0
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153.08295	0.0
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159.11316	0.0
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163.11266	0.0
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164.14857	0.0
165.15164	0.0
167.07622	0.0
167.10451	0.0
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187.13892	0.0
188.14502	0.1
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193.1506	0.0
195.1326	0.0
195.14082	0.0
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199.14079	0.0
201.16533	0.0
203.15121	0.0
203.17636	0.0
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206.15877	0.0
207.1712	0.1
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287.26474	0.0
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293.21829	0.0
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315.1326	0.0
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353.3287	0.0
361.27652	0.1
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367.31735	0.0
367.32547	0.0
371.31555	0.1
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377.31259	0.0
377.33243	0.0
385.31125	0.0
385.34027	0.1
385.35864	0.0
387.3194	0.0
387.33975	0.0
389.34171	0.9
395.32886	0.2
403.35529	0.7
403.3743	0.2
405.92914	0.0
408.31989	0.1
412.05023	0.0
412.32819	0.0
413.3403	1.9
425.19638	0.0
430.33899	0.1
431.35175	2.4
448.32883	0.1
448.36075	0.0
448.38684	0.1
449.12976	0.0
449.28546	0.0
449.31442	0.1
449.36057	2.3
466.18192	0.0
466.20242	0.0
466.23032	0.1
466.25351	0.1
466.29114	0.1
466.3161	0.2
466.38995	2.3
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009I97
PEPMASS=466.389974
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 31.0795; sirius atomic difference: 2C, 9H, 1N, -1O); potential ISF/adduct/isotope [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009I97
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009I97
SCANS=2406
ADDUCT=[M+H]+
EXACTMASS=465.382673958333
FORMULA=N/A
SPLASH=splash10-0il9-4965700000-1858ab965c77eb7ecb05
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
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43.05465	596.4
43.07399	18.3
43.26127	34.9
44.05637	21.2
46.06431	304.4
46.08969	17.0
55.0544	474.2
57.03294	387.1
57.07029	1183.4
59.0478	45.4
60.07812	62.0
67.05454	1493.6
67.08539	23.0
67.15946	6.1
67.21642	47.1
69.0704	2260.4
69.10186	62.9
69.26988	37.3
70.15314	14.0
71.04758	54.3
71.08577	1248.1
71.24672	6.0
72.05202	132.1
73.02771	23.0
73.06284	75.7
79.05527	559.6
81.03308	64.0
81.06962	1924.3
81.10284	21.1
81.23753	26.6
81.32711	36.6
81.78966	45.6
82.26878	7.1
83.0857	2499.2
83.12003	69.4
83.13531	31.0
83.17654	43.0
85.06427	233.0
85.10022	331.0
85.9436	146.6
86.06602	100.7
91.0537	463.3
91.29192	30.2
91.31104	21.0
93.06925	1008.3
93.11321	10.7
95.08604	1665.1
95.11937	36.7
95.53248	21.2
95.784	38.2
97.06465	434.9
97.10088	1863.5
98.10368	282.4
99.08057	717.2
99.11444	57.9
100.11163	173.7
101.06223	8.0
102.04939	54.4
104.46045	11.0
105.06959	637.0
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105.30808	13.0
106.59672	36.0
107.08522	1602.0
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107.42772	23.0
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109.06353	279.0
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111.11687	1317.6
113.05925	445.5
113.09306	118.8
117.06882	45.1
118.06998	39.5
119.08601	583.2
120.08772	278.3
121.0648	262.8
121.10135	964.2
122.07056	117.9
123.07677	49.1
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123.30919	32.8
123.46633	28.6
123.56731	9.6
123.95406	51.2
124.11983	128.8
125.05973	64.1
125.09665	449.1
125.13115	894.8
125.17505	17.0
126.09735	76.9
127.07085	143.8
127.0959	6.4
127.11203	295.0
127.15152	14.1
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129.06738	118.5
129.50876	63.8
131.08572	298.6
131.12144	8.2
131.38881	81.0
132.08572	30.2
132.10031	158.8
132.8102	32.2
133.06381	166.5
133.10121	748.1
133.14697	20.4
135.08075	288.6
135.11545	803.4
135.4117	25.3
135.48872	6.0
136.08429	49.6
137.09515	130.2
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138.09854	89.8
138.13306	78.2
139.07268	273.3
139.11084	670.9
141.09195	267.5
141.1281	42.2
143.08652	82.9
143.10674	77.0
145.09976	630.1
145.3315	17.2
145.99106	122.1
147.11606	924.8
147.16589	16.1
148.11826	167.5
148.15005	11.1
149.09354	186.2
149.1302	1106.7
149.1758	29.1
149.47752	24.0
150.1021	45.3
150.98642	30.0
151.07207	36.0
151.11264	679.1
151.14864	146.2
151.34537	35.5
151.57443	56.7
151.70087	12.0
153.09166	258.9
153.12595	107.1
153.25101	23.2
153.41899	6.0
153.56548	23.5
154.12621	6.0
155.10588	135.7
155.14322	84.0
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156.36208	17.5
157.09775	30.2
157.11958	109.0
159.11804	447.0
160.11777	215.1
160.14827	26.0
161.004	117.9
161.03201	10.0
161.09441	115.2
161.13316	1053.0
163.11061	359.1
163.14717	827.1
163.19702	12.0
163.41965	8.4
163.46364	13.1
163.53928	21.0
165.12631	37.3
165.1638	596.7
165.20645	7.0
165.30064	22.2
165.39035	48.0
166.16545	125.6
167.10403	293.7
169.12224	445.2
169.30391	5.1
169.46678	8.0
170.99579	49.1
171.11934	258.6
171.16969	20.5
171.64412	26.6
172.10271	41.0
173.09346	87.4
173.13152	355.3
173.86235	52.3
175.03223	83.5
175.11366	484.0
175.14734	489.2
176.10844	5.1
177.12952	424.2
177.16235	339.0
177.23164	14.0
178.16473	420.3
179.10497	43.9
179.14291	65.2
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180.14124	97.1
180.43581	22.3
181.12146	324.1
181.15425	23.2
181.17001	13.1
181.81178	53.0
181.95399	10.8
182.08385	24.1
183.10896	60.8
183.13953	81.7
183.17226	92.9
183.30595	38.1
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185.01451	52.9
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187.1105	118.2
187.14857	830.8
188.14998	17.1
189.09117	138.3
189.12448	146.2
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189.30075	18.0
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189.44432	9.2
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190.1664	122.3
191.10349	225.3
191.1441	237.7
191.18037	172.2
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194.12233	61.0
194.1544	60.6
194.19948	51.8
194.37737	19.1
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199.10785	103.5
199.14763	182.8
201.16273	776.5
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202.16272	39.0
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219.21037	158.2
219.51306	24.6
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220.21759	38.3
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247.19653	121.6
247.24384	531.6
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247.30984	12.1
247.47394	12.0
248.08742	30.4
248.1665	115.0
248.2408	58.0
249.14288	55.4
249.18422	62.8
249.2258	55.2
249.25879	75.2
249.29494	7.3
250.30235	37.6
251.16652	153.9
251.19907	515.7
251.50569	11.2
253.21869	89.1
255.21448	105.0
257.18903	183.7
257.22491	287.0
258.19333	49.0
259.16974	32.9
259.20117	99.9
259.23917	196.5
259.28598	7.0
259.61758	37.6
259.74768	94.6
259.78348	11.2
260.24164	167.5
260.30051	8.2
261.22061	218.7
261.25732	273.3
261.61609	23.6
263.15851	37.6
263.20013	231.6
263.23264	98.9
265.19363	130.1
265.21585	309.6
265.70892	16.1
266.04269	119.6
266.18008	53.3
266.20361	20.2
267.20883	120.7
268.19186	33.0
269.18372	23.0
269.22836	340.4
270.23505	147.1
270.28992	10.9
271.2084	138.9
271.23752	144.6
273.15292	100.6
273.18454	403.6
273.21228	149.0
273.25879	321.0
273.77328	18.5
275.27148	190.8
275.30606	20.0
275.71225	33.1
277.17401	59.7
277.21561	306.1
277.53772	30.0
278.99384	32.0
279.23172	1068.5
279.27917	21.1
280.01212	21.3
280.23929	221.4
281.22406	53.4
283.20477	74.2
283.23981	144.8
283.59558	54.1
284.23618	117.7
284.3927	5.0
285.22211	120.1
285.25928	369.4
285.32584	10.2
287.19687	29.4
287.23459	441.8
287.27039	253.0
287.32654	7.0
288.23578	130.2
289.21295	487.5
289.25708	128.4
289.28696	30.0
290.21039	10.3
290.58963	13.0
291.04865	258.9
291.09912	19.5
291.22977	352.3
291.29401	8.2
292.33774	24.4
293.13708	34.8
293.15619	7.1
293.24899	139.2
293.28125	191.6
293.34079	8.0
294.28552	100.0
295.16782	99.3
295.23843	243.0
295.29279	18.1
296.09299	15.0
297.09393	28.1
297.21796	165.6
297.25717	414.0
297.30423	27.2
297.3461	36.5
299.23718	366.0
299.27023	150.7
300.26962	46.6
301.13632	51.3
301.2132	356.2
301.25418	616.5
301.28799	329.0
301.3436	8.4
301.60925	61.4
302.12039	30.0
302.21204	101.8
302.25861	78.1
303.22861	99.3
303.27258	177.5
303.79041	98.6
303.81409	36.1
303.9101	24.4
305.21399	204.7
305.24887	610.9
305.28476	180.9
306.32263	5.0
306.42612	7.1
307.26144	599.8
307.35818	6.1
309.24081	77.7
311.20499	30.3
311.22876	52.2
311.27722	150.3
311.65912	17.0
312.27844	136.4
313.17767	110.0
313.25089	162.3
313.2814	137.0
313.33087	10.1
315.23193	463.1
315.26837	479.2
315.30426	78.0
315.53381	77.2
316.23895	106.0
316.27094	96.2
317.24716	52.4
317.27542	59.9
317.32175	96.6
318.32477	24.3
318.64764	6.2
319.13812	35.7
319.21265	23.4
319.2598	863.6
319.32562	9.0
320.0022	23.2
320.17068	67.8
320.26236	301.6
321.1521	48.3
321.27936	326.0
322.13336	33.4
322.23312	9.1
322.26852	13.2
323.21356	67.1
327.27139	40.2
328.81729	56.0
329.22089	179.5
329.24896	845.4
329.27985	648.4
329.34653	15.2
329.7424	18.2
330.14102	26.5
330.2543	226.7
330.741	65.3
331.22971	82.7
331.29803	85.1
333.2457	269.0
333.27878	685.3
333.81088	38.1
334.27295	36.1
335.2627	191.0
335.29376	223.7
336.1127	87.1
337.11661	143.4
337.17215	6.0
337.23697	93.0
337.26184	59.1
337.29199	72.8
339.25757	20.0
339.30826	20.0
342.77136	57.7
343.26151	621.8
343.32755	60.2
343.45108	24.2
343.49771	8.0
343.54361	23.3
345.23059	86.7
345.26935	118.0
346.10028	58.6
346.26886	71.5
347.21127	47.5
347.2659	116.3
347.29309	498.2
348.08206	121.1
348.29303	136.3
348.84204	30.1
349.306	122.9
351.25446	188.1
351.30817	52.0
353.31915	226.3
354.28687	95.3
354.89404	39.1
355.20761	29.4
355.80731	49.1
357.27502	113.1
357.30884	119.2
357.34872	130.1
359.77148	114.2
361.02026	113.5
361.26901	114.3
362.27731	75.3
363.54456	118.3
364.31946	50.4
365.26263	117.0
367.28876	137.1
367.33621	362.7
368.0256	33.1
369.15106	104.8
369.3132	263.3
369.7948	128.2
370.31268	123.6
371.13095	17.4
371.23483	25.8
371.2963	196.6
371.33359	549.6
371.75092	39.1
373.12927	191.8
373.20541	11.8
375.07056	21.1
375.28345	71.9
375.32397	29.6
375.82339	15.6
377.32098	461.5
377.39938	16.9
377.49265	58.0
377.76263	18.6
379.28561	60.3
382.75357	64.0
385.3045	132.8
385.34491	1631.1
386.25211	41.1
386.33429	56.8
387.32227	731.2
387.60028	14.9
388.32709	52.4
388.53104	16.1
389.3407	3481.6
389.6041	28.4
389.70447	14.7
389.83481	29.7
389.94449	51.1
390.19308	6.3
390.34131	485.7
390.52167	23.0
390.74161	42.7
390.96094	38.1
391.35587	104.4
392.29001	26.3
392.36487	41.2
392.8132	5.0
392.93912	24.9
392.98251	61.9
394.17923	50.3
394.30478	64.4
394.32437	30.0
395.27271	43.9
395.332	1237.8
395.39584	16.0
395.6723	22.0
396.17636	40.4
396.27631	13.2
396.33551	365.4
396.74484	34.2
398.19724	5.2
399.32568	53.0
401.04196	16.3
402.34698	58.1
402.99701	24.0
403.31564	82.2
403.35648	7661.7
403.48651	64.6
403.62943	46.0
403.69473	6.1
403.77356	23.7
403.875	55.3
403.99734	9.8
404.05124	30.0
404.21271	36.5
404.29587	13.0
404.35934	716.1
404.44971	16.3
404.53012	56.1
404.55392	23.2
404.67703	23.1
404.88342	6.6
404.90442	25.5
405.33209	43.2
405.37723	277.3
406.33401	184.0
406.37805	73.2
409.36713	30.0
410.57068	15.0
412.34921	22.0
413.28293	245.6
413.34094	12637.4
413.50159	102.5
413.57843	5.0
413.6167	22.1
413.65625	31.2
413.77637	10.1
413.84509	55.7
413.96042	10.0
413.99579	31.1
414.03827	27.2
414.08612	19.5
414.16565	29.0
414.34116	1362.4
414.44876	30.0
414.53625	20.2
414.6517	32.2
416.3587	124.5
419.20209	66.5
420.34567	15.0
421.22418	97.2
421.36807	285.0
422.31891	153.3
422.37646	6.6
425.28082	80.4
429.05939	39.1
429.10938	48.6
430.33517	152.5
430.37439	191.8
430.41666	10.6
430.81152	12.0
431.35153	5172.9
431.55618	5.0
431.60382	17.7
431.67612	75.4
431.71347	42.1
431.8815	33.0
431.94638	19.6
432.35641	202.3
432.40182	13.0
432.46671	9.2
433.70844	78.4
434.36334	42.1
440.53152	10.2
448.27682	156.9
448.34409	89.2
448.39215	136.2
449.24164	64.5
449.36093	2513.2
449.68689	21.6
449.95288	13.2
450.05817	26.9
450.37173	153.8
450.50586	56.7
455.00558	11.1
462.13297	70.5
466.0592	91.2
466.29053	109.6
466.35944	91.2
466.38828	98.1
467.09952	9.8
467.31024	631.1
467.35449	281.0
467.38226	254.6
468.02176	70.0
506.3559	128.4
507.38574	20.1
507.65216	13.0
601.96246	13.8
691.59338	10.1
772.38452	13.0
787.48633	9.0
834.74487	27.6
927.10022	20.9
983.46954	12.7
1056.16492	68.1
1107.88013	91.5
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009I98
PEPMASS=466.389404
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 31.0789; sirius atomic difference: 2C, 9H, 1N, -1O; buddy atomic difference: 2C, 9H, 1N, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009I98
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009I98
SCANS=2407
ADDUCT=[M+H]+
EXACTMASS=465.382104296875
FORMULA=N/A
SPLASH=splash10-0il0-3565900000-7d467d2ce47432b238b6
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
43.05428	656.5
45.03322	102.2
46.06409	142.8
55.05345	95.4
57.07078	125.0
58.02866	95.1
67.05268	156.1
69.03302	101.1
69.06198	5.0
69.07101	261.4
71.04735	176.4
71.08515	11.0
79.14764	19.0
81.06996	1201.3
83.08551	556.0
83.22604	9.6
83.24922	10.1
85.02984	167.3
85.06159	17.5
85.10014	187.2
85.12826	20.7
85.14141	5.0
89.06097	19.2
91.05169	38.2
94.06941	31.5
95.08541	916.3
95.12807	14.0
97.06218	65.3
97.10098	624.8
97.13976	9.1
98.06792	84.2
99.08092	80.6
100.11227	157.4
100.14013	7.1
107.08608	154.3
108.08788	160.3
109.06423	159.3
109.10027	632.8
109.13423	15.5
110.05721	131.3
111.11323	13.2
111.18655	28.1
112.11613	69.0
113.09705	74.6
119.08324	360.2
121.10179	306.3
121.29989	31.0
123.08351	34.1
123.11586	250.9
123.38879	19.0
124.11623	63.6
125.09613	81.1
125.12895	57.1
131.08415	69.3
133.09879	356.1
135.08136	141.2
135.10728	14.2
135.63115	21.0
137.09477	50.4
137.13039	258.2
137.17102	6.2
139.07582	168.8
139.10197	20.1
143.08362	172.0
145.09798	250.4
145.14613	6.0
147.07909	76.6
147.11414	109.3
148.61655	35.6
149.09483	119.5
149.12862	110.6
151.14366	43.6
151.62271	15.1
153.08665	39.9
157.10092	49.1
158.99313	110.4
159.11368	80.4
161.13013	123.8
163.10796	81.4
163.14763	72.2
165.98419	18.6
167.10387	39.2
169.15889	53.2
173.0927	36.0
173.12953	127.3
177.02168	46.0
177.12512	799.1
177.1584	126.8
177.19673	13.6
177.30432	27.1
177.44791	37.6
178.13022	52.5
179.03571	42.6
181.11694	49.1
183.11368	139.7
183.32802	24.0
184.07054	254.3
185.13582	39.2
187.14882	364.6
189.12454	250.7
189.16205	190.3
191.14664	50.5
191.16978	41.4
193.1559	125.4
197.1347	42.3
199.14394	162.2
200.95181	47.3
201.1642	123.2
203.13873	245.6
203.17497	186.0
204.14305	58.3
205.02452	105.0
205.15593	301.0
206.16232	156.5
207.17329	238.7
207.22586	5.0
209.15257	56.1
211.1414	125.1
211.17104	80.8
213.16042	52.4
215.14099	41.6
215.17516	18.0
218.48958	59.1
219.13341	97.0
219.17349	109.0
219.20561	149.7
219.61816	68.0
221.15079	150.4
223.14421	45.4
225.1611	32.7
227.13666	107.1
227.18044	42.0
229.15314	50.7
230.03764	183.4
231.17393	208.0
231.22142	10.1
232.42317	31.2
233.1499	27.0
233.22958	37.3
235.16678	64.0
235.36969	40.0
237.18146	74.0
239.23189	309.7
239.27953	23.8
240.16093	80.7
241.1517	130.8
243.20717	169.0
245.1573	102.1
245.18468	84.2
245.38675	16.7
246.16048	46.3
247.20663	132.5
247.24359	69.5
249.17703	255.1
249.2421	10.0
251.20036	43.0
253.20551	42.3
255.17548	161.6
256.96045	88.7
257.22729	32.6
259.16269	82.1
259.19913	145.6
259.28946	5.0
260.1752	96.2
260.22385	8.3
261.1738	65.2
261.22498	40.0
261.2594	42.6
262.2009	108.4
262.21716	111.0
263.19614	66.2
267.21674	16.0
269.0343	192.6
269.08121	8.0
269.18323	38.1
269.22491	142.7
271.20572	101.6
271.23947	38.0
273.20819	218.0
273.25479	45.9
274.43317	18.0
275.19443	10.5
275.22931	8.0
277.20657	152.9
277.24585	29.2
278.91177	16.2
279.22784	568.0
280.16611	12.0
280.23459	472.5
282.92026	28.1
283.20078	191.0
283.23773	73.0
283.76849	31.8
285.21817	95.0
287.23605	358.4
288.07819	82.0
289.21307	841.7
289.64554	23.3
289.85272	33.0
289.88824	13.2
290.22162	200.1
290.26755	16.5
291.22583	128.0
293.24591	87.1
294.22064	34.0
294.3161	8.1
297.22025	229.2
297.24783	146.9
298.01178	43.5
299.23813	67.8
300.23938	39.5
301.21713	275.6
301.24963	147.8
301.33759	5.2
303.23502	29.7
303.26663	68.5
303.46634	21.0
305.24338	44.5
307.22607	578.2
307.26352	77.6
307.38937	22.5
307.72784	26.8
308.25885	60.5
311.2323	146.3
311.26373	67.2
311.55121	38.4
312.23276	88.9
313.25067	117.5
313.29193	6.0
315.23041	352.2
315.26352	288.1
316.23206	198.9
316.2804	62.0
316.59839	50.2
316.97122	5.0
317.24655	148.3
318.24875	116.0
319.22473	59.8
319.25763	135.1
319.84436	16.5
320.25735	56.0
322.15701	58.1
324.07455	86.1
324.27289	62.0
325.20126	80.3
325.23712	72.1
328.26474	72.9
329.23459	16.0
329.28519	96.2
330.24179	92.6
330.28391	65.5
333.23663	24.9
333.27747	86.9
339.26395	301.8
342.28467	99.0
342.8364	158.9
343.18591	37.3
343.2627	372.6
347.29047	244.5
348.29202	170.3
348.36697	6.2
349.17856	114.5
349.30051	85.1
350.17654	147.1
361.21686	64.0
361.2662	153.5
361.34891	7.0
363.30353	108.4
365.30618	35.1
367.32623	138.3
367.36713	81.5
369.79932	51.0
378.48193	26.5
379.2771	14.0
385.34183	367.2
386.34528	59.6
387.32248	56.4
387.35934	174.7
389.34061	291.0
391.38422	18.3
394.91016	39.5
394.98828	6.2
395.33084	288.1
395.94559	29.1
396.33459	84.3
403.35477	3455.9
403.45114	13.9
403.6571	27.2
403.7309	33.8
403.76196	40.6
404.22476	90.9
404.36011	521.3
404.45404	7.0
404.50525	32.8
404.63995	23.8
405.37076	40.1
408.23328	73.8
413.33981	3604.9
413.44666	10.2
413.48386	9.0
413.686	40.5
414.34177	489.9
414.85693	53.0
415.80185	198.2
416.35657	98.8
420.39584	151.4
421.06351	31.1
430.37155	157.6
430.4483	33.1
431.34985	1865.0
431.43094	6.0
431.7847	23.0
432.35287	276.3
432.43866	7.8
432.88422	24.6
433.35605	31.4
434.27902	55.5
434.33389	54.7
446.37308	130.0
448.38718	239.5
448.69003	13.0
449.2764	43.6
449.35849	103.1
466.29794	161.4
466.32611	110.3
466.39392	601.1
466.44049	103.5
467.09491	57.5
467.34528	550.9
467.38144	326.9
506.34833	38.8
507.36737	31.9
517.2724	37.6
517.30054	16.2
556.4646	47.8
593.89868	21.3
669.95264	19.6
717.65979	22.1
839.97345	7.2
909.65961	50.9
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009I99
PEPMASS=466.389728
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 31.0792; sirius atomic difference: 2C, 9H, 1N, -1O; buddy atomic difference: 2C, 9H, 1N, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009I99
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009I99
SCANS=2408
ADDUCT=[M+H]+
EXACTMASS=465.382427783203
FORMULA=N/A
SPLASH=splash10-03ej-4966500000-a2499074bbb736134ac5
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
43.01853	145.7
43.05337	69.0
44.04966	121.5
54.73595	10.2
55.0563	256.7
55.0736	28.0
55.08384	19.0
57.07025	653.0
67.05434	277.4
69.06953	569.4
69.11415	6.0
71.04973	95.7
71.08548	557.5
77.03985	194.0
79.05325	437.9
79.08624	24.0
79.09914	15.3
79.33638	6.0
81.07006	988.5
81.10851	15.1
83.08527	648.2
83.19224	25.1
83.29697	20.0
85.02611	59.1
85.06555	473.8
85.10044	313.2
89.05901	95.7
92.06294	83.4
93.06917	719.0
93.22491	18.2
93.37611	43.0
95.04851	93.6
95.08559	1117.2
95.27415	19.4
95.31947	63.0
95.47113	13.2
97.06666	368.1
97.09975	1415.2
97.14028	17.5
97.45432	23.0
99.04268	83.2
99.07925	50.4
105.06873	271.3
107.08618	523.8
108.05921	24.0
109.06338	46.5
109.09953	593.2
111.11629	556.7
112.12004	110.1
113.68243	28.0
115.0711	50.9
115.54461	16.0
117.06722	23.2
119.08564	390.0
119.12556	10.2
121.06461	88.8
121.10155	220.0
121.40745	9.2
121.95117	50.7
123.0776	267.8
123.11673	663.9
123.60524	29.0
124.3031	15.1
125.09502	190.8
125.13186	181.1
126.09595	15.0
127.0757	173.5
127.11164	219.3
127.15643	6.1
129.08917	43.1
131.08139	267.3
131.11902	7.3
133.10136	1360.6
135.07906	409.2
135.11607	253.6
136.11688	107.1
137.09631	821.2
137.13161	333.4
138.13472	86.3
139.07333	95.6
139.11169	306.3
141.0873	89.4
141.98871	109.2
143.08501	118.4
143.10574	126.0
145.0976	120.9
146.65057	31.7
147.11678	342.8
147.17325	10.0
147.32094	6.0
147.76453	19.6
148.11977	30.5
149.13112	1527.7
149.24736	13.0
149.44321	20.0
149.51894	17.8
151.11095	187.6
151.14594	444.1
151.19125	5.0
152.26636	31.1
153.12538	94.6
155.10532	459.1
155.15123	18.4
155.35004	19.0
156.04706	69.3
156.10727	226.8
156.15518	5.6
159.11644	199.9
159.15511	10.1
160.62175	24.2
160.70119	105.1
161.09338	68.4
161.13156	272.9
162.13341	143.4
162.29065	13.9
163.07687	44.4
163.10341	23.0
163.14661	390.2
163.80144	25.1
164.06281	50.9
165.09029	81.0
165.13013	34.1
165.16481	533.6
166.12912	61.0
166.16524	52.3
167.10684	79.2
169.05034	57.0
173.13181	442.9
173.18063	17.3
173.34984	58.0
175.10806	23.5
175.14287	106.1
175.36124	28.3
177.08925	131.7
177.12901	110.5
177.16179	433.0
177.2068	25.9
177.2359	11.1
178.16354	26.2
179.10551	171.9
179.14328	173.0
179.36729	12.2
181.08501	14.3
181.12126	29.1
183.25378	10.0
185.01016	136.1
185.05412	6.4
185.0896	23.1
185.1313	152.3
186.09911	50.8
187.10995	58.8
187.14789	234.9
189.12935	148.9
189.16406	3316.0
189.2242	22.1
189.27641	17.3
189.44838	42.3
189.63542	11.0
190.17044	134.0
190.23442	19.3
191.14214	311.3
191.18169	39.5
193.15945	82.1
195.16925	96.1
196.11826	82.9
197.13908	36.6
199.11305	27.5
200.97894	77.4
201.15794	150.9
203.10486	251.4
203.1447	214.2
203.18227	43.0
203.54744	31.8
204.14565	36.4
204.18423	100.8
205.1573	684.2
206.03218	38.4
206.16522	47.4
207.17438	1626.0
207.21193	242.2
207.52055	38.3
208.17311	52.6
209.15704	222.7
211.14597	86.7
213.12073	63.6
217.11464	78.6
217.15758	344.1
217.19768	110.0
219.06055	16.0
219.13548	107.8
219.1759	226.5
219.20866	101.7
220.20468	32.0
221.0544	11.1
221.19026	138.9
221.22734	118.1
223.17154	464.1
224.17023	56.2
225.18906	109.1
225.2205	132.9
226.06079	100.4
227.13925	31.7
227.18059	133.4
229.08043	24.5
231.06714	167.9
231.1369	320.5
231.21072	199.9
233.22913	75.1
234.03979	43.6
234.35953	13.7
235.07751	30.0
235.16702	222.8
237.50476	34.2
241.19449	244.6
242.18991	38.4
243.17601	107.0
243.21159	257.6
243.25723	12.2
245.08107	62.8
245.1562	107.5
245.18968	202.3
245.22404	166.4
245.28444	8.0
247.09171	90.0
247.17818	74.5
247.20096	108.9
247.23816	45.3
249.14745	96.4
249.17979	191.3
250.26031	49.3
251.1727	152.7
251.19981	61.8
251.47685	17.2
253.21251	33.2
255.20482	187.8
255.33707	108.4
257.1842	26.3
257.22241	128.2
257.34595	5.0
259.17358	143.0
259.24094	145.1
261.22089	55.0
263.20328	158.1
263.2341	152.8
265.1004	111.7
265.19189	56.6
265.21222	107.9
266.14923	20.4
267.07013	61.2
267.46875	141.0
268.20261	100.1
268.98032	53.3
269.19202	139.9
269.21759	52.1
271.20364	321.3
271.2338	165.1
273.18387	313.3
273.21484	89.0
273.25635	144.8
275.1991	87.3
275.27625	11.4
277.17612	69.3
277.21362	466.9
277.24945	252.1
277.29965	7.1
278.20956	30.7
278.26755	5.0
279.07446	22.0
279.22961	606.1
280.06375	14.9
280.23111	242.1
280.31165	8.2
281.21725	47.2
281.82413	108.3
283.2363	141.2
285.23032	14.5
285.60513	8.7
287.19241	138.6
287.23651	351.2
287.2789	132.0
288.27432	71.0
289.12787	139.2
289.21576	111.1
289.29044	33.2
290.21783	75.4
291.18799	36.3
291.22699	90.8
291.26251	183.7
292.19788	74.1
292.26312	49.0
293.21506	7.1
293.24817	97.6
294.14532	83.6
295.15356	17.1
297.22183	363.9
297.25095	282.3
297.60254	78.1
298.26309	63.4
301.21585	383.9
301.24957	377.1
301.29205	61.7
302.99371	29.3
303.21967	10.3
303.26202	52.2
304.00131	37.0
304.15091	125.7
304.22705	9.6
305.24258	258.3
305.81085	18.5
307.24142	110.1
309.20099	32.2
309.25647	24.0
311.24167	87.5
311.27005	555.1
311.34036	11.0
311.54718	26.9
313.05795	9.4
313.24692	100.2
315.23053	120.5
315.26419	486.8
315.30438	93.2
315.83633	135.4
315.86496	71.0
316.26736	85.0
316.3316	89.9
317.24588	274.0
317.28339	150.1
317.32315	158.3
318.23987	79.3
319.2211	88.0
319.26016	139.6
320.21848	21.5
321.26981	327.7
323.21756	66.3
324.22861	88.5
325.16071	123.0
325.70941	16.9
325.84436	41.0
327.17178	74.9
327.26367	175.3
327.30762	24.4
327.80334	64.2
328.12003	63.4
329.24823	383.8
329.28241	513.9
329.31793	105.7
329.36789	40.1
329.98163	23.4
330.29132	42.5
331.30014	71.9
333.28088	488.1
335.29623	257.1
335.45642	8.4
336.29794	88.1
336.72293	13.2
336.94809	92.0
337.16891	211.8
337.20514	104.7
339.82654	23.0
343.26212	85.6
344.2648	82.7
347.29404	1354.7
347.38361	14.5
347.6893	17.6
348.30051	84.5
349.17908	17.5
349.3219	33.2
351.17706	75.1
351.70435	30.2
353.28528	72.1
353.32156	188.6
353.86063	34.8
357.27042	55.1
357.31998	209.9
357.39523	10.0
361.27777	68.3
365.12845	25.8
367.33429	233.0
371.33154	223.0
373.13254	11.0
374.81772	53.2
377.3118	109.1
377.41797	49.7
377.49707	21.2
378.16785	22.8
378.32587	64.2
380.28711	34.2
383.22061	49.9
383.29041	42.2
383.33801	42.0
385.34818	376.9
386.14584	12.4
386.33969	14.0
387.32755	136.8
387.38611	9.3
389.30795	95.3
389.33984	1367.5
389.81229	45.3
389.93604	124.5
390.05557	23.0
390.34207	16.7
391.11057	12.1
392.28799	52.3
392.37128	38.0
393.22949	87.0
393.28909	59.9
395.32999	1299.0
395.52521	70.2
395.86276	23.3
396.30066	30.5
396.32941	104.0
397.04694	171.6
397.18723	21.5
401.29358	22.0
402.34882	39.8
402.79544	28.6
403.35568	1836.0
403.75665	9.1
404.23187	13.3
404.36014	251.0
405.36633	27.0
406.36148	31.9
407.25024	60.1
408.13522	49.2
411.23129	85.1
412.31195	144.4
412.36227	188.0
413.28491	95.5
413.34042	5310.8
413.44962	11.4
413.49252	17.3
413.77777	82.0
413.90634	20.0
414.01602	10.1
414.07895	50.3
414.34546	315.2
414.53979	44.4
414.86557	16.2
416.36151	28.9
417.29153	16.1
420.28101	29.7
420.35916	61.1
420.39224	100.1
425.23849	79.8
425.30902	43.2
425.33554	53.1
426.53452	26.0
430.08667	30.1
430.34888	82.4
431.27298	71.2
431.35141	1735.5
431.49786	32.4
431.55511	6.1
431.69086	12.7
431.95258	17.5
432.35089	95.7
432.5553	29.7
438.07434	46.6
439.27493	41.2
443.26422	170.1
447.05783	32.0
447.36368	20.5
448.29327	267.2
448.64008	44.0
449.01581	6.1
449.36319	1050.0
450.37161	106.6
466.28238	117.1
466.33688	260.0
466.39075	169.4
466.78522	47.7
467.24417	161.1
467.31226	319.8
467.34445	400.0
468.4397	16.2
475.30151	30.8
506.34778	73.2
506.75021	43.6
507.35654	141.1
517.44476	12.0
614.02496	38.5
702.57446	25.1
920.0376	26.6
1037.18201	33.3
1168.13232	46.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009I9A
PEPMASS=466.390305
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 31.0798; sirius atomic difference: 2C, 9H, 1N, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009I9A
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009I9A
SCANS=2409
ADDUCT=[M+H]+
EXACTMASS=465.38300456543
FORMULA=N/A
SPLASH=splash10-0il1-4975700000-b1c86f56b9677505c6ce
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
41.03806	39.5
42.00382	14.3
43.01864	87.3
43.03245	6.1
43.05391	695.7
44.04929	87.3
46.06461	255.5
46.09164	13.0
52.01484	9.4
55.01789	255.7
55.05379	999.1
57.03294	133.9
57.07035	598.6
57.10135	11.3
57.12807	6.2
61.55284	9.1
65.03757	148.9
67.05444	2509.2
67.09007	30.7
67.3015	20.1
69.06978	1840.3
70.07107	47.5
70.28391	73.2
71.04902	170.7
71.06721	9.0
71.08554	588.3
71.48138	15.0
77.0378	172.3
79.05373	839.3
81.06958	2998.5
81.18044	23.5
81.23058	16.1
81.43388	58.1
82.07066	273.2
82.0968	17.3
82.66041	19.3
83.0487	207.3
83.08488	1418.1
83.12137	17.8
83.23289	44.5
83.25202	52.1
83.29703	17.1
84.08906	209.0
85.06423	871.4
85.10069	677.2
85.13486	7.0
85.54494	8.6
86.06805	20.1
86.1702	37.0
91.05203	127.0
92.05683	219.2
92.10295	6.1
93.06855	913.4
93.2076	27.0
94.07344	27.8
95.04911	178.0
95.08492	2754.4
97.06504	224.7
97.10152	2323.7
97.41035	17.0
98.10409	183.5
99.04369	426.4
99.07899	288.1
99.33752	14.7
101.02112	268.8
101.06134	282.6
105.06975	545.1
107.04766	35.6
107.08538	1868.0
107.12463	36.6
109.06561	297.9
109.10088	2167.1
109.14037	25.2
109.26218	31.1
110.10375	232.4
110.14969	9.1
111.04297	167.7
111.08054	422.0
111.11555	579.8
111.29256	28.0
111.58635	18.6
113.05846	219.1
113.09644	141.0
115.07272	56.4
115.10849	219.3
115.14944	13.4
115.57204	16.2
117.06795	89.4
119.08459	585.4
119.66718	54.1
121.06502	453.9
121.10045	326.3
121.26897	39.3
122.10317	110.0
122.68028	14.3
122.92509	7.1
123.07986	804.0
123.11584	1796.1
123.3766	11.0
123.53078	8.3
124.08092	181.3
125.09602	858.2
125.13152	172.8
126.54099	9.4
127.07542	33.6
127.10852	96.1
129.05052	55.7
129.06825	376.5
129.11258	6.1
131.08534	1161.7
131.15939	13.6
131.2827	33.0
131.48618	60.1
132.84132	55.2
133.10051	1395.2
133.17493	23.1
133.21631	11.0
134.10106	110.3
135.07849	753.9
135.11588	929.3
135.16971	8.0
135.24484	11.4
135.25708	8.2
136.62343	5.0
137.09538	1195.6
137.13194	1126.4
137.28394	55.3
138.13335	113.8
139.07465	500.1
139.11145	624.3
141.08864	182.6
141.12471	69.5
143.08374	261.2
145.10069	852.1
147.07565	54.2
147.11638	1765.5
147.16833	9.0
147.25694	31.0
148.11731	108.8
149.09567	81.6
149.13321	1119.3
149.42976	40.8
149.73134	41.2
150.01051	160.6
150.10019	154.2
150.13455	207.2
150.18671	11.0
150.46849	57.1
151.07413	12.0
151.10999	877.5
151.14722	726.5
151.19347	11.3
151.53871	21.7
152.14928	158.8
153.09084	507.4
153.12868	232.6
153.26736	9.4
155.08078	31.1
156.1059	72.6
157.10048	420.5
157.11668	355.1
157.18826	7.0
158.10446	103.2
159.0802	38.8
159.11661	868.3
159.16954	10.0
160.12741	11.1
161.09396	78.2
161.13219	564.9
161.18858	17.2
162.13527	178.9
163.11116	619.1
163.14807	1163.0
163.7498	29.0
164.37038	21.4
165.12741	306.2
165.16048	482.1
165.21014	11.0
165.41322	23.3
165.56227	41.8
166.06947	15.1
166.13158	120.2
167.08498	199.4
167.10597	229.0
167.14574	176.6
169.09818	363.1
169.12227	387.9
171.09901	301.4
171.11487	616.1
171.16318	15.0
171.27223	17.0
173.09213	128.1
173.13185	901.7
173.50034	23.2
174.0963	68.1
174.13721	176.7
175.14752	1497.1
175.19615	14.1
175.73523	35.0
177.10632	53.8
177.12558	387.2
177.16289	1041.7
177.30898	23.3
177.40184	29.4
178.1284	107.6
179.10175	255.2
179.1404	805.6
179.18033	207.0
179.3898	9.0
179.5016	40.1
181.11986	168.4
181.15733	141.0
181.34685	82.5
181.36157	68.2
182.10184	68.3
182.16122	115.5
183.13779	220.4
183.9431	82.9
184.06897	67.3
184.12044	59.0
184.18175	22.0
185.13081	706.6
185.17163	8.5
186.10388	65.3
186.1356	104.7
187.10852	27.3
187.14723	635.5
187.47623	40.9
188.15012	156.2
189.12268	78.0
189.16328	2612.4
189.25169	8.0
189.51012	25.1
189.83583	35.6
191.03329	235.3
191.10773	64.5
191.14146	970.3
191.17853	633.0
191.3127	5.0
191.57445	19.5
191.61278	20.6
191.75766	43.2
192.12817	16.4
192.1824	47.6
192.58154	7.0
193.15898	379.4
193.19601	541.6
193.25362	11.2
194.15962	137.7
194.20145	118.2
195.13779	244.7
195.17137	28.1
195.57065	12.0
196.20332	36.0
196.30142	46.8
196.97868	30.1
197.00417	95.1
197.12997	70.0
199.14767	428.4
200.15092	146.7
201.12392	217.0
201.16324	967.8
201.20912	10.0
202.16154	71.1
202.59686	81.1
203.1006	131.5
203.14032	206.9
203.17931	511.0
203.22	142.9
205.11908	123.2
205.15714	248.2
205.19409	397.1
205.39313	15.1
205.45792	14.0
206.15704	72.8
207.13522	131.0
207.17325	921.7
207.20749	612.0
207.26883	5.5
207.61206	6.2
208.1759	134.9
209.11327	163.2
209.15172	427.5
209.18996	362.0
209.239	15.0
209.70665	20.1
210.18533	48.0
211.14912	254.2
211.19109	340.9
211.24121	21.1
211.26456	12.7
213.12607	189.1
213.16267	432.0
213.46902	12.2
215.14546	179.1
215.17828	330.0
217.12108	63.1
217.15634	208.0
217.19353	349.8
219.13628	272.5
219.17062	285.0
219.20969	455.4
219.25529	12.0
219.52319	43.3
220.17957	131.3
220.21318	216.1
221.15332	1182.5
221.18562	308.8
221.22421	409.2
221.47574	38.2
222.03156	113.9
222.15488	80.9
223.16629	1165.3
223.24773	10.6
225.14912	7.0
226.07068	117.9
227.14175	308.3
227.17407	83.8
227.21523	69.5
227.52435	16.0
227.62634	33.4
227.79938	23.3
228.14191	150.4
228.20799	13.9
229.15523	245.0
229.19614	437.1
229.26901	30.5
229.63286	19.8
231.06299	38.1
231.13106	322.6
231.16754	206.0
231.21042	250.6
233.15573	40.8
233.18439	55.9
233.22726	350.6
233.44255	7.0
234.19356	50.2
234.22844	230.9
234.99153	86.2
235.16928	736.5
235.20589	190.4
235.24074	182.4
235.73819	9.0
236.19302	35.1
237.08672	167.1
237.18524	614.8
237.21907	76.6
239.14462	123.1
239.17426	179.0
241.15663	308.2
241.19508	386.4
243.21033	477.2
244.58147	13.1
245.15585	315.0
245.187	295.7
245.22539	373.3
245.33801	10.1
245.81871	55.6
246.15361	108.2
246.22583	93.0
247.16719	184.5
247.20586	203.6
247.24124	329.7
249.09738	52.1
249.18365	388.0
249.22073	221.0
249.25473	149.0
251.20021	239.3
251.39934	28.5
252.0777	68.2
252.37634	49.2
253.13512	74.8
253.18947	24.2
254.1907	98.8
254.86823	24.3
255.17282	68.0
255.22998	40.2
255.58031	24.0
257.1908	40.5
257.22675	333.1
257.28906	8.1
259.16913	609.6
259.20074	509.0
259.24362	158.3
259.7782	25.6
260.01196	41.4
260.20419	107.1
261.10254	19.1
261.21817	705.7
261.25851	286.0
262.2207	273.7
263.03287	32.7
263.16165	139.5
263.19821	181.9
263.82297	23.0
264.09354	58.9
264.16171	71.1
265.21515	877.4
265.27783	12.8
265.38312	39.9
266.22354	76.1
267.19751	89.3
267.99661	19.0
268.5896	30.7
269.22839	456.1
269.29617	11.0
271.20825	261.8
271.24335	313.1
271.85886	30.1
272.35077	55.8
273.19144	45.6
273.2551	478.1
273.39771	11.0
273.4437	24.3
274.42331	23.6
275.19525	405.2
275.23572	386.0
275.27652	311.8
275.3562	6.1
275.82837	23.5
277.10773	74.2
277.21536	457.5
277.7619	43.1
278.21542	150.2
279.23056	2076.1
280.23648	65.2
281.22794	234.4
283.09042	23.1
283.20303	240.8
283.24045	594.7
283.42401	21.3
284.23846	52.4
285.25601	194.2
286.18488	48.7
286.22263	144.9
286.2616	84.4
287.19849	426.2
287.23727	1044.8
288.27475	35.4
289.21533	1169.3
289.25092	298.9
289.76529	19.9
290.60565	32.0
290.67099	9.4
291.23111	883.5
292.19742	58.7
292.23209	84.1
293.2428	398.7
293.34506	79.1
294.24228	89.9
294.50754	13.0
294.69138	90.4
295.23953	77.9
295.67471	16.3
296.2298	101.0
297.22513	252.0
297.25848	408.9
299.23495	197.1
299.27292	167.6
299.62955	213.9
299.68033	16.0
300.01154	22.0
300.27499	88.8
301.21576	584.4
301.24796	997.0
301.31436	29.3
302.25656	72.1
303.22705	343.9
303.26788	74.0
304.2453	143.7
305.02399	23.7
305.15469	61.3
305.24631	1582.4
305.62784	29.6
305.82196	27.0
306.2478	106.0
307.22891	336.2
307.26251	776.0
307.55753	13.0
307.71548	11.2
308.04678	8.0
308.25757	73.9
311.23648	774.9
311.26956	193.1
311.32803	5.2
313.24689	267.2
314.25366	175.0
314.36172	16.5
315.23087	879.0
315.26724	638.0
315.70987	11.1
316.23419	61.0
316.27246	49.3
317.1445	78.5
317.24362	345.2
317.28143	381.5
318.24362	184.5
318.27942	10.0
319.2272	207.2
319.2637	841.7
319.33493	9.1
319.46582	36.4
321.21503	88.6
321.27667	486.8
321.34531	6.1
321.7569	34.1
323.25571	13.0
324.25815	78.9
325.25302	245.1
325.3284	6.2
325.46164	41.2
326.24646	128.3
327.27014	165.0
327.32608	7.9
329.24789	797.3
329.28186	597.7
329.33014	20.0
329.70361	99.9
330.24832	140.7
330.31702	71.0
331.26306	277.9
332.22675	52.0
332.26477	13.1
333.24503	215.1
333.27637	428.8
333.5094	21.3
335.2561	224.5
335.29596	293.9
335.35242	9.0
336.28638	200.9
337.24261	226.1
339.25458	217.1
339.64697	26.4
340.18436	42.0
340.2742	69.0
341.28189	119.4
343.26425	149.6
343.29211	183.2
343.32913	55.4
343.38644	34.0
343.44662	76.7
343.91483	15.6
344.17264	23.2
344.30206	17.5
345.27863	432.0
347.25525	698.3
347.29111	569.0
348.25558	31.1
348.8334	23.0
349.32474	14.9
351.25165	224.9
351.29581	19.1
351.49493	37.3
351.52115	33.3
352.2514	30.4
353.32266	347.8
354.30725	37.5
355.24481	39.1
357.27646	518.0
357.35434	31.0
357.56473	23.0
359.28308	40.0
361.27762	116.1
361.52112	23.1
362.27338	61.4
363.31284	275.1
365.26434	332.0
365.56573	34.1
366.26422	17.0
367.33313	309.5
367.45648	5.0
367.74966	50.0
369.2619	74.8
369.30548	238.3
369.84183	44.6
370.06088	31.0
371.32407	225.8
371.38663	5.1
372.3269	50.0
373.31274	170.2
374.1058	25.7
375.35776	31.0
376.46359	15.0
377.32669	424.2
377.74268	18.8
377.90765	173.6
377.99008	22.5
378.32849	111.1
378.54309	71.0
379.28336	237.0
379.69061	21.6
385.29846	336.6
385.34125	565.8
385.5387	50.2
386.09225	10.3
386.35199	231.1
386.39175	20.4
387.21967	76.2
387.32159	517.0
387.36111	444.3
388.3309	128.8
388.37173	40.4
389.24091	132.1
389.34088	4761.1
389.7092	54.2
389.76343	21.5
390.17365	56.8
390.2308	13.1
390.3353	313.7
392.3522	146.0
393.2934	12.2
394.35617	47.0
395.32895	1440.1
395.65573	23.3
395.92538	23.6
395.97382	59.0
396.02515	43.0
396.10553	26.1
396.28561	141.0
396.33069	498.3
396.47913	20.1
399.30914	103.2
400.86743	27.2
401.82187	11.1
402.3461	59.3
402.38077	25.1
403.35535	9157.9
403.46869	9.1
403.6091	45.2
403.69458	49.8
403.72644	32.4
403.93002	40.2
404.26596	76.3
404.35611	1297.1
404.43668	20.4
404.76199	16.0
405.00702	29.1
405.21777	26.2
405.36966	380.4
407.34781	101.0
410.17413	23.0
411.31375	36.4
412.31891	181.0
413.21649	148.0
413.25964	153.7
413.33997	16221.9
413.45566	33.0
413.5582	14.5
413.65018	15.8
413.7583	54.5
413.81735	73.8
413.90982	85.5
414.01505	99.2
414.20508	35.2
414.26218	16.1
414.34399	1778.7
414.42123	17.0
414.47461	8.2
414.6376	55.0
414.89233	27.5
415.00571	36.6
415.11197	9.1
415.52301	9.0
417.36853	64.2
420.36447	14.1
420.39285	11.2
421.25232	81.8
421.36459	95.0
430.34918	83.2
430.41367	58.4
430.50665	17.2
430.65906	81.0
431.24307	228.1
431.35086	7505.8
431.46823	6.0
431.51434	43.6
431.5752	14.1
431.69839	23.2
431.76334	13.0
431.88861	82.9
431.9469	17.9
432.05936	20.5
432.11719	42.2
432.25769	30.0
432.35632	713.1
432.65381	25.4
433.82904	138.1
439.40439	44.3
448.36508	229.1
448.84763	17.6
449.36252	3299.9
449.48505	25.7
449.54498	49.3
449.97995	33.1
450.2189	16.5
450.37183	199.4
450.61798	6.1
451.14548	50.4
453.25632	212.5
464.43478	36.0
466.26913	225.6
466.31696	102.5
466.34903	189.3
466.39316	754.1
466.46854	111.0
466.52667	320.1
467.28745	52.9
467.3175	81.0
467.38849	312.8
467.52008	16.0
467.80606	37.5
471.32498	7.1
478.32776	66.5
486.04694	28.1
508.35648	73.3
522.34589	25.2
543.01746	14.0
556.26318	33.5
560.96704	17.0
575.51373	75.5
621.61548	16.2
625.67548	12.1
660.28339	40.0
759.7901	5.0
775.68811	34.6
809.88135	105.2
906.11652	21.6
944.6474	25.0
952.99127	63.2
1107.31384	31.4
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009I9B
PEPMASS=467.248688
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 31.9382) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009I9B
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009I9B
SCANS=2410
ADDUCT=[M+H]+
EXACTMASS=466.241387744141
FORMULA=N/A
SPLASH=splash10-0a4i-0012932000-a991d7697bf4c14560b0
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
120.11279	9.3
131.08247	7.6
132.14288	8.7
133.07104	10.4
133.88208	5.7
136.18201	43.4
137.23325	7.6
139.03653	24.1
140.1082	7.1
141.14133	28.1
142.07133	40.6
143.18974	89.7
145.20786	8.3
146.16997	23.0
147.16649	428.1
148.10397	80.7
149.1907	11.3
150.18518	7.8
151.22287	15.7
152.15231	42.3
153.10983	53.3
154.07397	13.4
155.08328	34.7
156.20877	59.0
157.13757	37.4
158.13748	158.1
159.1418	79.9
161.23689	4.7
162.33289	12.6
163.20612	6.0
164.25586	9.9
165.15125	58.6
166.21767	16.8
167.23164	73.9
168.27287	83.0
169.28642	61.8
170.17725	19.5
171.16975	114.9
172.12891	289.0
173.07816	230.1
174.14697	93.6
175.12663	354.9
176.14452	111.3
177.20694	420.3
178.24428	80.2
179.20496	23.5
180.16776	61.2
181.17307	111.9
182.18427	24.4
183.26321	105.6
184.11661	74.1
185.09894	324.3
186.22145	84.7
187.23001	131.2
188.1683	45.4
189.19296	58.1
190.11885	30.2
191.14703	216.8
192.16975	49.1
193.217	75.0
194.18164	41.7
195.19328	159.3
196.15939	84.1
197.15681	89.1
198.14566	81.8
199.23611	118.1
200.27045	35.5
201.17465	357.8
202.15855	70.9
202.96225	115.8
203.99382	74.1
205.05429	33.5
206.19858	83.3
207.2339	48.7
208.15512	269.9
209.13882	113.3
210.13948	24.9
211.1842	148.5
212.24115	55.7
213.27339	407.7
214.21927	106.4
215.15369	212.0
216.16084	309.4
217.21423	96.4
218.26096	94.7
219.25133	175.1
220.38306	92.7
221.22423	74.0
222.20197	68.1
223.12044	133.5
224.23016	43.3
225.21898	71.6
226.09402	1043.8
227.12451	209.7
228.16232	99.6
229.22165	289.4
230.22644	145.6
231.21585	53.9
232.22768	354.2
233.15791	215.6
234.2168	39.1
235.15094	97.0
235.96078	36.7
237.19226	153.8
238.13666	163.5
239.05997	83.1
240.19122	126.4
241.17824	29.5
242.2133	115.2
243.2348	229.9
244.13293	2364.6
245.11215	203.9
246.17743	173.1
247.21414	154.8
248.19064	166.3
249.27402	191.9
250.2341	242.4
251.20654	257.0
252.22134	121.8
253.25208	145.1
254.18646	280.3
255.23044	113.2
256.15466	81.2
257.20786	117.7
258.25436	266.6
259.41095	105.3
260.23364	480.5
261.25238	107.8
262.22412	83.4
263.24768	152.7
264.22672	100.3
265.24405	102.4
266.20035	163.4
267.17432	89.1
268.20255	105.6
269.25082	170.0
270.13254	77.7
271.19943	121.0
272.2106	333.9
273.18481	182.5
274.32758	286.8
275.20029	544.4
276.24564	197.5
277.24146	101.7
278.21259	94.0
279.21198	138.6
280.11246	48.3
281.0126	88.5
281.61438	3.0
282.31003	141.9
283.27087	123.3
284.27377	180.7
285.21878	177.4
286.24881	173.1
287.2016	127.9
288.24762	306.4
289.31	54.5
290.2355	125.0
291.24841	82.9
292.53241	87.8
293.19577	130.9
294.19376	150.0
295.2742	50.4
296.21652	287.8
297.22375	107.2
298.30902	167.1
299.18881	163.9
300.18268	118.5
301.15646	106.6
302.13837	158.8
303.23328	635.4
304.3002	282.0
305.25076	89.9
306.52597	117.1
307.4512	99.8
308.30136	65.0
309.26727	103.0
310.2067	172.5
311.3707	108.5
312.22968	290.6
313.17007	281.5
314.32242	259.4
315.41046	151.5
316.43576	74.3
317.4238	119.9
318.35986	241.4
319.34091	167.6
320.28439	252.9
321.30414	186.2
322.43668	100.2
323.27835	313.6
324.4035	267.4
325.27463	198.2
326.32123	133.6
327.32739	135.4
328.39124	222.4
329.29001	1093.8
331.10867	902.7
332.22482	246.9
333.33176	193.6
334.34558	130.7
335.26981	220.1
336.58124	392.6
337.47336	79.7
338.24863	1655.2
339.30396	548.5
340.3811	315.5
341.30731	122.4
342.36771	485.5
343.29419	285.5
344.39206	245.7
345.31546	235.8
346.29913	170.9
347.29358	1078.2
348.3349	367.2
349.19501	113.5
349.8082	43.8
350.47778	291.7
351.44144	376.4
352.44867	256.5
353.30875	400.3
354.32059	309.9
355.35687	272.4
356.44827	218.4
357.22684	2594.2
358.28748	300.6
359.25589	687.8
360.18637	454.6
360.99432	332.4
362.09644	252.6
363.42065	123.1
364.55469	213.1
365.56665	139.4
366.35199	211.5
367.31958	374.2
368.36105	388.2
369.44229	290.3
370.46384	271.3
371.54837	286.5
372.37158	207.7
373.47247	319.9
374.34561	225.3
375.5416	423.3
376.23685	183.9
377.26981	265.2
378.33026	292.5
379.4675	484.3
380.3873	672.2
381.41846	475.8
382.41052	224.3
383.48703	113.1
384.84726	524.1
386.20792	265.2
387.02502	306.5
388.08069	362.0
389.31964	335.1
390.32751	705.7
391.34253	390.8
392.38385	146.6
393.38574	429.3
394.23459	242.8
395.2012	550.4
396.12732	369.2
397.24551	312.2
398.04538	320.0
399.09787	277.7
400.03564	176.2
400.9595	463.4
401.98694	453.2
403.07538	257.6
404.27444	420.6
405.18448	342.5
406.34204	608.8
407.35022	481.7
408.573	650.7
409.49872	915.1
410.4122	659.8
411.52542	189.9
412.58054	298.5
413.26172	316.5
414.33289	316.7
415.43225	209.5
416.45508	499.1
417.34171	451.3
418.18378	408.4
419.24734	267.6
420.38925	421.8
421.40076	516.6
422.34705	907.9
423.4032	860.8
424.34384	621.5
425.32523	673.5
426.55087	745.8
427.38654	523.5
428.40561	472.5
429.51968	940.4
430.34232	1184.7
431.34903	1026.3
432.32748	905.0
433.33575	525.3
434.33658	507.2
435.93588	1454.2
436.97003	849.6
437.6987	291.9
438.39517	785.5
439.44839	1139.8
440.48718	1083.7
441.41415	650.6
442.4621	596.3
443.60797	1124.0
444.43393	3770.8
445.45502	2302.7
446.52682	871.7
447.41867	636.6
448.40649	5137.3
449.45929	7855.0
450.30203	2385.0
451.41614	2799.9
452.45422	2072.2
453.22144	530.4
454.17471	1238.5
455.13611	2050.8
456.34225	3513.1
457.54953	8420.2
458.38046	27762.5
459.35971	1634.9
460.38397	1350.6
461.21951	106.2
461.96494	53.7
463.75534	23.8
466.38797	95.4
467.45428	40.9
468.56082	92.6
469.39865	20.8
470.32782	22.9
471.22214	38.1
472.52188	50.6
473.51971	122.5
474.30942	72.0
475.30188	188.6
476.7533	97.3
477.90875	539.6
479.09998	137.4
480.20947	258.0
481.05603	167.2
482.06946	160.6
483.36395	244.4
484.4418	271.4
485.39648	320.9
486.28674	1354.8
487.28528	747.4
488.21759	230.8
489.30688	896.7
490.15887	219.0
490.91315	288.1
491.69147	72.6
492.90393	226.7
494.2225	211.7
495.35504	263.1
496.19342	465.4
497.08264	113.7
497.91241	350.7
498.75659	284.1
499.61459	378.6
500.62982	302.0
501.5426	178.1
502.59128	146.3
503.36243	942.6
504.43591	282.1
505.39481	244.4
506.64035	264.5
507.63669	118.2
508.47842	181.0
509.76996	207.8
510.53079	179.8
511.60095	167.8
512.56818	375.0
513.5036	114.5
514.51086	255.0
515.42615	129.5
516.46515	227.7
517.55029	255.3
518.28369	157.9
519.06464	294.5
520.07294	373.9
521.2326	366.1
522.34808	490.2
523.4751	212.5
524.40747	324.3
526.11285	271.9
527.12085	295.9
528.06854	222.1
529.18445	301.0
530.13287	464.7
531.09528	484.7
532.23169	346.0
533.17822	454.6
534.12451	180.1
535.422	327.3
536.51843	189.2
537.62878	363.1
538.55341	136.3
539.3576	251.3
540.33765	233.6
541.61493	518.4
542.55432	465.2
543.4035	728.6
544.71252	1001.7
545.48529	2187.2
546.64441	496.8
547.92407	722.7
549.15582	382.1
550.21698	609.5
551.50513	371.7
552.55835	112.0
553.76416	201.4
554.69531	291.2
555.59003	281.4
556.40668	270.9
557.52789	414.5
558.6886	323.3
559.49097	347.2
560.43781	231.1
561.54034	510.1
562.47211	455.8
563.49707	274.8
564.44257	240.0
565.36829	209.6
566.23633	193.0
567.46832	304.0
568.41656	420.9
569.50397	396.7
570.65686	354.2
571.5459	162.2
572.50458	249.8
573.43268	1349.4
574.47705	543.7
575.53778	253.2
576.62836	428.0
577.40662	5984.0
578.41229	619.8
579.32202	192.0
580.5022	322.4
581.62177	521.1
582.46289	319.3
583.57092	285.8
584.70093	407.9
585.5127	397.1
586.50317	512.9
587.36963	1271.6
588.15961	712.4
589.12402	372.6
590.09564	803.8
591.36902	1097.8
592.32458	398.9
593.2171	146.5
594.23486	155.7
595.38794	223.0
596.50525	251.3
597.5639	328.9
598.67999	230.1
599.53223	260.5
600.51019	267.9
601.5481	212.0
602.39313	2002.1
603.40881	732.6
604.55695	330.5
605.40802	95.8
606.71643	143.7
607.65686	113.6
608.37317	191.5
609.61023	135.4
610.53809	173.1
611.34454	110.9
612.60895	446.9
613.60315	249.2
614.39807	169.2
615.30115	175.2
616.27832	182.2
617.10162	122.0
618.1618	201.3
619.17114	248.2
620.4621	340.4
621.60748	211.1
622.29309	62.9
623.32001	128.4
624.07257	41.3
625.19806	122.2
626.22083	147.2
627.19513	135.7
628.26581	258.6
629.38849	108.3
630.5498	142.8
631.51245	158.0
632.71588	164.4
633.71625	69.5
634.55151	319.3
635.6189	192.9
636.40509	175.1
637.60382	112.6
638.53217	208.3
639.35876	79.0
640.37433	238.9
641.45233	173.1
642.61597	139.8
643.52759	252.0
644.44379	129.8
645.49066	131.6
646.44287	189.6
647.64233	95.4
648.56079	127.5
649.41681	47.9
650.5871	91.4
651.58246	182.0
652.59216	141.9
653.48224	278.8
654.4845	341.1
655.45795	567.3
656.36896	726.0
657.48071	295.2
658.48468	852.3
659.40503	659.5
660.42993	727.4
661.47168	481.0
662.36047	223.1
663.57941	144.2
664.42731	75.5
665.3855	31.6
666.54736	204.9
667.4939	108.0
668.45367	57.3
669.76263	213.7
670.48737	192.3
671.4281	127.4
672.4209	451.7
673.49817	153.8
674.42493	284.3
675.28845	213.7
676.42816	61.0
677.54523	102.0
678.60498	16.2
679.54358	87.4
680.65515	103.5
681.3255	61.6
682.46582	139.2
683.57727	140.7
684.4707	148.4
685.45752	138.1
686.54938	265.7
687.46783	248.9
688.51556	384.7
689.59094	528.7
690.46509	3886.5
691.53259	658.0
692.49707	84.4
693.43799	33.2
694.37286	27.3
695.63519	87.9
696.62903	18.8
697.40338	33.9
698.3855	64.6
699.45728	36.5
700.78302	96.0
701.58173	76.6
702.55676	197.4
703.42743	293.0
704.50433	127.0
705.57117	240.2
706.41473	214.2
707.47864	90.9
708.49976	41.5
709.41663	34.9
710.41296	67.0
711.42365	50.8
712.48633	59.9
713.46063	52.0
714.466	113.8
715.46222	62.2
716.28723	90.0
717.50116	176.6
718.43616	158.0
719.50043	368.0
720.47723	554.6
721.53845	246.0
722.43988	64.5
723.54718	143.6
724.53992	118.7
725.47772	47.1
726.42908	91.5
727.5448	148.1
728.5257	152.1
729.48999	279.6
730.48297	145.0
731.41974	205.9
732.4541	261.3
733.58765	258.1
734.48969	66.7
735.27679	30.2
736.55487	62.6
737.64508	123.4
738.80499	45.9
739.50055	43.4
740.43152	31.0
741.41888	107.4
742.35962	33.2
743.56781	95.7
744.57275	56.3
745.59479	31.7
746.4306	32.4
747.48047	31.7
748.3396	14.4
749.32471	41.4
750.39569	39.3
751.51489	26.7
752.56384	99.7
754.24609	53.8
755.58228	34.1
756.51263	104.5
757.48773	361.3
758.69232	227.3
759.64691	291.9
760.60773	147.1
761.44977	130.5
762.53021	99.1
763.4834	22.5
764.8067	11.4
765.41016	3.2
766.52448	27.7
767.37701	39.3
768.61664	156.0
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770.47083	200.8
771.38281	28.6
772.66669	29.0
774.33124	41.0
775.40875	32.6
776.55713	60.5
777.51367	9.6
778.46002	13.0
779.48767	18.3
781.50049	65.7
782.59003	26.3
783.58527	22.7
784.42938	88.2
785.48169	179.6
786.44916	331.8
787.5116	562.0
788.50903	196.1
789.4549	55.0
790.37299	38.9
792.52728	30.5
793.40076	7.5
794.44556	46.8
795.44202	37.0
796.34467	28.7
797.5661	20.0
798.5943	35.4
799.4845	25.9
800.58411	178.5
801.48901	58.5
802.34137	56.0
803.56818	46.2
804.40253	41.1
805.53564	68.7
806.48145	69.8
807.63464	13.8
810.07391	15.7
812.46393	9.2
813.73218	30.6
814.47424	50.7
815.60675	23.0
816.62054	45.5
817.61407	14.2
818.63416	59.9
819.40173	67.3
820.37537	53.9
821.5744	35.0
824.39294	24.1
825.62823	4.0
828.48169	18.2
829.54126	35.3
830.61273	17.5
831.82831	20.5
832.48969	55.9
833.52826	90.0
834.48694	57.1
835.37244	13.5
836.46875	65.0
837.5271	29.6
840.52716	13.9
842.62567	17.8
843.52606	26.0
844.58545	27.9
845.46741	5.5
847.56097	27.6
848.51569	23.8
849.66809	28.1
852.4588	20.1
855.29932	24.1
857.35388	11.7
858.77869	17.7
860.38544	13.4
862.6145	34.4
866.54572	12.6
867.73401	22.6
868.69995	5.1
871.62775	9.9
876.62109	17.2
880.5481	19.1
881.46558	3.9
884.70667	5.2
886.29126	17.7
893.61096	9.7
894.66339	13.3
895.69641	25.3
900.2002	44.4
908.60974	6.8
909.50574	42.4
910.45728	63.6
911.33746	55.7
912.8985	9.5
913.63727	18.1
916.55554	38.8
927.46649	3.6
930.17401	9.0
940.5014	7.6
944.61609	13.1
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009I9C
PEPMASS=467.335398
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 32.0249; sirius atomic difference: -7C, 4H, 1B, 5N, 1S) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009I9C
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009I9C
SCANS=2411
ADDUCT=[M+H]+
EXACTMASS=466.32809838
FORMULA=N/A
SPLASH=splash10-0kbv-1794100000-398e2acf363d74b2eefe
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
45.95044	308.0
80.94244	124.0
95.23144	208.0
112.99361	172.0
123.03961	176.0
123.07489	224.0
133.10141	148.0
138.90244	196.0
148.05421	164.0
151.14444	268.0
157.12645	244.0
161.12848	204.0
173.13298	236.0
177.13152	404.0
179.12663	120.0
179.29428	164.0
179.33687	128.0
179.45668	124.0
180.13904	124.0
185.12759	232.0
188.15561	308.0
189.10843	140.0
193.05151	220.0
195.13409	172.0
199.03821	212.0
199.13638	156.0
200.1194	280.0
203.11128	200.0
205.19319	132.0
207.13406	268.0
209.07544	208.0
209.13867	224.0
214.15027	236.0
217.13356	180.0
217.16286	196.0
221.15028	148.0
225.04276	220.0
236.99736	132.0
241.18678	204.0
242.12619	284.0
252.08125	124.0
258.17737	192.0
259.23569	148.0
270.86285	140.0
273.25308	272.0
274.22659	224.0
277.21378	120.0
279.13669	208.0
280.11066	156.0
284.29144	224.0
287.2663	260.0
290.92242	116.0
291.07501	104.0
297.26642	140.0
299.26801	108.0
310.22971	172.0
315.26724	172.0
329.27921	144.0
332.00189	212.0
344.2944	176.0
347.29581	176.0
353.31567	188.0
358.28381	144.0
361.31253	192.0
364.9025	140.0
368.25934	208.0
371.2944	240.0
375.2771	112.0
385.27808	180.0
389.29129	132.0
403.2876	136.0
403.35547	236.0
408.28094	172.0
417.31143	172.0
465.27444	176.0
467.35144	100.0
471.32199	120.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009I9D
PEPMASS=467.35791
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 32.0474; sirius atomic difference: 5C, 4H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009I9D
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009I9D
SCANS=2412
ADDUCT=[M+H]+
EXACTMASS=466.35061015625
FORMULA=N/A
SPLASH=splash10-02tj-4897700000-74b6a153bc9a67d57f2e
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
41.03925	231.4
41.06665	9.1
43.0542	651.2
44.05005	1497.9
44.10026	6.0
44.42956	21.1
45.04578	119.8
55.0539	345.2
55.0764	12.3
55.5989	43.0
57.07045	1036.3
57.09986	44.0
58.07249	146.8
59.05039	105.1
63.06441	256.3
67.05347	308.0
69.06955	1268.3
71.0846	374.0
77.03975	68.2
77.24007	13.8
81.06941	1276.7
81.10215	23.0
81.43219	52.8
81.48239	38.7
83.04768	268.8
83.08528	707.0
83.29742	38.3
83.43184	26.3
84.08107	256.2
84.11505	10.0
84.13068	8.3
85.02866	439.5
85.0555	12.1
85.10025	193.7
85.13551	8.1
85.8429	54.0
93.0693	315.5
93.10454	6.1
95.08511	1449.9
97.06602	56.7
97.09997	925.3
97.3018	71.0
97.32549	9.1
97.59338	21.0
97.71366	8.0
98.08183	13.0
98.98293	75.1
99.04203	49.4
99.08089	576.6
99.11517	47.8
103.03864	16.0
104.10647	118.9
105.06911	95.5
107.08478	69.8
107.36322	23.1
107.87911	12.2
108.28041	12.0
109.06249	129.3
109.10059	667.2
109.13836	29.6
109.28148	39.6
110.104	160.7
110.61975	42.2
111.08219	307.9
111.11714	763.1
111.40333	18.6
111.97348	9.0
113.09532	223.0
113.24294	5.1
117.0685	77.6
117.08917	11.7
119.08507	600.7
119.13551	9.0
121.10161	507.6
121.16705	14.1
121.31613	23.2
121.46815	10.0
122.10624	64.2
122.9873	37.9
123.00683	23.0
123.08143	402.3
123.11657	1823.9
124.01248	192.0
124.04686	9.0
124.11931	344.4
124.15546	19.0
125.0597	125.1
125.09664	397.5
125.13095	227.6
125.36679	47.3
129.09042	413.2
129.1333	19.1
131.08571	154.0
131.43535	34.1
133.10371	568.2
133.15404	11.0
133.38817	10.1
134.10954	13.3
135.08217	205.3
135.11565	746.2
135.49403	34.5
137.0946	388.1
137.132	377.5
138.46785	14.3
139.10951	132.8
139.14415	21.1
139.17694	25.8
139.28775	12.0
140.11365	28.0
141.12799	387.3
141.56664	22.6
142.02202	131.2
142.05943	5.0
143.02983	119.4
143.0809	8.0
145.09862	106.0
145.27608	40.8
147.11569	77.7
149.09566	362.3
149.13123	774.9
150.13072	105.1
151.11209	942.5
151.14613	333.2
151.23917	77.2
151.27736	9.1
153.08875	80.9
153.12668	448.7
153.23405	18.5
153.4077	33.9
153.67444	34.5
155.01166	428.3
155.10304	40.2
157.08228	134.0
157.10201	173.2
159.08812	49.3
161.08965	43.8
161.12981	345.1
162.12971	48.0
163.11003	199.2
163.14732	457.7
163.19995	13.2
164.12259	27.6
165.12485	216.2
165.16216	61.1
165.17531	26.5
166.08504	111.9
167.1006	127.6
167.1405	378.4
167.18861	15.1
169.09793	103.3
169.11894	160.0
169.15944	56.1
170.99492	53.9
171.09894	434.4
171.11005	356.1
171.13873	204.9
171.28264	21.4
172.11961	89.5
173.1326	522.8
175.10492	31.1
175.1492	403.1
176.08102	69.0
177.08896	104.3
177.12679	261.3
177.16109	486.9
178.09528	26.0
178.12424	111.8
178.6606	29.3
179.14008	215.1
179.16803	13.0
181.16054	81.1
183.11201	61.7
183.13817	109.5
184.07179	521.7
184.13847	77.5
184.75967	53.8
185.13008	130.6
185.67476	89.1
187.14717	501.7
189.12485	228.3
189.16541	98.7
190.97987	58.3
191.14268	29.0
191.41203	19.1
193.1226	198.1
193.15836	188.1
193.18898	118.8
193.33653	27.0
195.1358	76.5
195.17015	58.9
196.1407	87.5
199.13899	102.0
201.12202	129.6
201.16042	86.0
203.13802	106.1
203.17897	554.8
205.15692	118.0
205.19086	92.9
205.51906	9.0
206.12582	61.0
206.19469	133.0
206.24788	6.2
207.13399	256.4
207.17409	270.7
207.20345	40.3
208.20761	164.8
209.12439	39.0
209.15379	192.4
209.18935	204.7
210.17676	6.0
210.39995	23.8
211.1711	20.4
213.1601	128.2
215.17831	209.6
215.24713	8.4
217.15089	48.6
217.19145	240.4
217.24811	9.1
219.1436	36.0
219.17424	420.8
219.21132	76.1
221.1469	65.6
221.18773	107.6
221.22646	80.6
223.04065	62.6
223.16206	149.7
223.20299	126.5
223.36449	31.1
227.03168	33.4
227.17851	110.2
229.19539	129.3
231.13475	86.4
231.16907	91.5
231.21269	39.0
231.7747	92.8
233.14893	275.6
233.18471	150.9
233.25301	5.0
233.44424	11.0
235.16318	212.0
235.20338	126.9
235.24261	67.2
235.38763	13.0
235.82533	42.0
237.69827	67.3
239.03638	184.5
239.06787	25.1
239.12428	21.9
240.09236	43.7
241.15427	82.3
241.19348	115.3
243.17107	135.7
243.2038	58.1
244.02753	78.6
244.14091	711.0
245.05212	44.7
245.1541	159.9
245.18266	91.9
245.22528	135.2
246.15742	400.0
246.40312	21.0
247.16164	271.4
247.2408	222.4
248.24168	118.2
249.18335	59.3
249.21663	358.1
250.05769	33.4
251.15312	13.1
251.19727	312.0
251.26888	8.1
251.67953	58.3
252.2057	109.5
255.399	35.8
256.0239	50.4
257.22455	86.1
259.16962	55.3
259.20282	251.1
259.23984	57.1
261.2175	118.8
261.27798	9.0
263.2012	214.1
263.23483	564.9
263.60471	13.0
263.65112	57.3
263.86462	18.7
264.10956	15.4
264.23254	44.8
264.27689	41.2
265.21497	55.1
265.24463	10.1
265.88177	10.5
269.12695	34.0
269.18637	149.8
269.22122	151.0
271.20959	240.7
271.24213	44.0
271.27319	8.2
271.81271	19.8
272.13239	138.5
272.20468	38.4
272.37793	19.1
273.18369	212.3
273.21872	410.1
273.24911	229.5
273.28476	21.0
274.18912	125.2
274.22211	149.9
274.28021	6.1
275.20279	227.1
275.23016	171.3
275.27338	208.6
275.34097	7.0
276.25986	54.4
277.21652	867.1
277.28513	190.3
277.48016	27.3
277.87991	8.0
279.2308	1093.9
279.26794	341.1
279.41449	12.0
279.67419	16.2
279.96167	21.8
280.15714	27.1
281.08917	19.0
281.17056	45.1
281.20847	326.0
281.24615	145.2
283.20566	278.2
283.23019	167.6
284.2261	116.9
285.25574	37.1
287.19727	19.1
287.23199	293.4
287.2659	123.3
289.21399	703.6
289.24649	179.1
289.77203	15.3
290.22855	31.8
290.28989	52.1
291.23178	879.1
293.20831	143.6
293.24643	395.0
293.4425	31.0
294.26172	120.1
294.27597	92.8
294.31216	516.3
294.37347	10.7
295.22656	1008.7
295.31671	2840.7
295.3916	43.1
295.5636	45.2
295.69818	39.4
295.76038	23.0
295.79282	20.6
295.84338	6.4
296.1832	28.0
296.2337	63.0
296.26859	51.2
296.31845	40.1
297.21552	137.1
297.25378	82.1
298.90656	34.5
299.23495	215.4
301.21201	466.0
301.24567	120.7
301.70285	35.1
302.21115	71.0
302.25055	248.4
302.34332	5.0
302.7905	60.1
303.2392	40.0
303.26987	104.1
304.26334	85.0
305.24307	409.0
305.29538	10.1
306.24265	73.2
307.22556	468.4
307.26028	267.8
308.26245	42.3
309.24039	273.3
309.31607	6.0
310.27985	11.0
311.23364	81.8
312.32489	165.9
313.25211	14.2
313.28748	163.9
313.32822	1973.4
313.40564	21.0
313.83447	9.1
315.26562	473.8
315.30292	151.3
316.1431	83.1
316.23239	84.1
317.24933	150.3
317.40732	7.2
318.03998	25.3
319.22479	978.6
319.26144	285.6
319.42975	19.8
319.82895	66.6
319.87177	10.1
319.92856	65.3
320.22491	106.0
320.26407	6.1
321.24286	135.0
321.27173	120.6
322.27557	77.2
322.31009	13.6
323.20325	31.1
323.25629	157.2
325.25378	271.3
325.32437	24.1
329.24319	262.1
329.27948	134.5
329.31503	209.6
331.25876	159.8
333.24515	57.5
333.27972	205.7
334.27454	65.8
337.23312	591.1
337.27353	75.2
338.01178	9.7
339.26236	144.0
339.29636	91.0
341.233	387.0
341.56134	32.3
342.23795	63.7
343.26071	84.5
343.3309	48.0
345.28308	133.2
347.28983	243.3
347.41589	8.4
347.77515	9.6
349.28702	15.4
353.28665	48.3
353.31964	248.0
354.0452	45.6
355.25009	234.2
355.2962	16.1
356.25308	161.1
356.33362	5.1
358.51776	177.8
358.55508	27.0
359.26718	48.8
359.29608	117.6
359.32883	125.7
361.30734	201.6
361.37427	10.3
362.34531	72.2
362.80139	15.1
363.2886	105.0
363.32605	393.0
365.25732	51.6
366.85379	46.1
367.24594	69.3
367.3251	106.6
367.78629	48.1
367.80136	36.1
371.29166	74.8
371.3288	324.0
371.38336	13.0
373.30231	86.0
373.34512	214.3
373.43665	5.1
375.32068	31.1
377.7244	26.9
379.28662	55.0
381.31375	27.4
385.3454	206.5
386.34909	271.0
387.32831	150.8
389.28058	16.0
389.34128	3128.3
389.71533	10.5
389.80304	56.9
389.87665	46.5
390.34232	173.7
390.98297	32.5
391.47369	25.2
391.78018	21.1
393.29135	773.0
395.33032	617.0
397.29688	51.4
399.32669	30.0
403.35413	1413.3
403.67444	23.3
404.03067	29.3
404.1431	8.0
404.35791	134.8
404.99646	13.1
405.336	166.2
405.36362	78.6
405.54105	11.6
407.34506	301.1
410.39725	16.0
413.22131	120.6
413.34186	3803.7
413.69604	7.0
413.80591	16.2
414.01767	35.0
414.34433	217.0
415.3179	59.9
415.35468	73.1
416.35931	18.8
421.31592	74.7
421.42526	31.6
422.28134	80.0
422.69586	44.2
423.26791	26.3
423.33228	33.0
424.29095	36.3
424.32043	21.0
425.10861	48.1
431.306	117.8
431.35117	2885.7
431.44492	14.2
431.62967	33.7
431.70914	16.2
432.35129	226.1
432.59897	32.7
432.79272	39.8
434.78546	22.0
435.27869	36.0
436.14978	9.1
449.21371	78.8
449.3222	1351.8
449.35843	918.2
449.73404	8.4
450.36276	157.3
451.22437	34.1
466.90213	139.5
467.15564	53.4
467.18936	99.8
467.22739	52.5
467.31473	5949.5
467.47415	92.0
467.49591	77.7
467.66711	37.0
467.78766	22.2
467.87036	24.2
467.92303	18.0
467.96915	27.4
468.02084	74.0
468.09219	29.0
468.12619	41.1
468.31296	387.2
468.37982	80.6
468.58636	64.4
468.66055	37.1
469.07455	19.0
470.99997	12.6
476.49246	33.2
478.32355	126.1
523.28296	54.4
580.28613	52.0
642.5553	16.7
670.32025	97.3
767.17816	27.1
794.5246	119.6
894.13293	28.4
1151.23071	10.0
1197.41931	13.4
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009I9E
PEPMASS=467.366669
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 32.0562; sirius atomic difference: 2C, 8H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009I9E
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009I9E
SCANS=2413
ADDUCT=[M+H]+
EXACTMASS=466.359368701172
FORMULA=N/A
SPLASH=splash10-01qa-6964400000-ec222d12675d17664a73
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
33.65446	21.7
41.03869	121.0
43.01682	325.2
43.05474	514.8
44.04997	4270.8
44.25172	25.2
44.30818	33.4
45.03305	182.8
45.0529	250.0
46.06561	191.4
46.08092	6.6
55.05416	929.1
55.08176	12.7
55.32939	74.0
55.33651	47.7
55.35506	18.0
57.03403	241.0
57.07001	2589.3
57.16256	38.3
57.69494	7.2
58.07328	18.0
59.04967	580.6
59.07912	11.1
62.06165	18.0
67.05444	1338.8
67.17349	21.0
67.34175	34.0
69.07001	2429.7
69.195	25.0
69.45862	19.3
71.04879	145.9
71.08529	826.3
71.35398	17.5
75.02899	170.1
75.04482	146.5
75.06828	7.0
75.40652	92.0
79.0539	586.7
79.68971	17.0
81.06977	4464.5
81.10284	55.2
81.23955	28.2
81.28205	135.7
83.0491	349.3
83.08533	2617.4
83.19784	11.2
83.33809	45.6
83.54459	28.9
83.59435	23.4
84.08091	97.1
84.08907	101.0
85.02769	595.1
85.06263	144.2
85.10091	989.7
85.39527	41.7
86.06499	48.8
86.09552	216.1
86.12598	14.0
87.04371	270.4
87.06184	48.2
87.0938	7.1
88.11103	56.3
89.06309	201.0
89.08926	7.0
91.05402	260.9
93.03347	11.3
93.06917	726.3
93.10413	37.2
95.08514	3127.8
95.12185	38.2
96.08817	412.2
97.06555	464.6
97.10138	5014.0
97.15692	31.0
97.4195	9.8
98.10616	161.5
98.43249	15.4
98.9851	125.3
99.04429	200.4
99.07898	728.5
99.22446	34.0
101.05695	77.4
104.10176	168.0
105.06931	367.4
106.50022	48.5
107.04709	58.3
107.08561	750.1
107.34473	50.0
107.51028	51.0
107.64698	12.5
108.0593	9.1
108.08734	83.0
108.51526	55.8
109.06331	88.3
109.10069	3212.1
109.59183	33.4
111.08085	450.0
111.11686	1877.4
111.32233	21.1
111.37868	52.1
111.41041	19.1
111.48813	77.6
112.11003	192.5
112.14941	6.0
113.09528	595.6
113.1357	165.9
113.43339	29.6
115.03868	36.1
115.07388	162.2
119.08598	683.5
119.11577	21.1
121.06386	427.7
121.10084	1664.2
123.08261	242.1
123.11668	3615.2
123.1767	26.2
123.74052	17.1
124.08222	131.2
125.05984	208.5
125.096	1092.0
125.13113	228.7
125.44058	17.2
127.0738	497.1
127.11144	369.0
129.06857	178.4
129.08791	65.0
129.11702	12.5
130.17229	17.5
131.08397	401.9
131.3868	5.0
132.08611	111.7
133.06429	176.9
133.08472	210.9
133.10098	2460.2
133.27899	14.2
134.10638	59.6
135.07936	79.5
135.11639	961.3
135.15842	19.0
137.09444	430.6
137.13042	481.3
137.41388	7.2
138.09525	6.1
138.37328	31.0
139.07611	95.6
139.11224	119.4
139.14946	380.3
139.20494	13.1
141.09099	152.4
141.12601	741.2
141.17616	7.3
142.02554	51.0
143.08598	163.7
143.10495	167.2
143.14673	20.1
145.06752	215.1
145.10147	635.2
145.13432	31.0
146.10406	172.3
147.07825	237.6
147.11536	1150.0
147.16341	16.5
147.21948	42.1
148.11928	115.7
149.02174	104.6
149.09677	517.0
149.13274	973.4
149.65469	57.8
151.11066	1905.1
151.14705	533.4
151.37512	70.2
151.44017	20.5
152.11565	96.3
152.14616	28.1
153.09297	249.3
153.12781	969.4
153.16397	79.2
153.96582	27.0
155.01096	222.9
155.07445	141.8
155.10818	654.4
155.14262	547.1
155.17514	52.2
157.09995	307.2
157.12193	107.2
157.35889	24.4
157.42117	24.1
158.10268	154.6
158.13234	12.0
159.0786	86.4
159.11389	325.4
159.14821	19.2
160.99181	119.1
161.13263	1364.5
162.13687	114.3
163.11237	79.1
163.147	924.9
164.15305	87.0
165.09169	142.7
165.12631	757.0
165.16313	98.1
167.10979	262.0
167.13878	182.2
168.83725	64.2
169.0997	174.5
169.12303	2011.8
169.54773	20.4
169.86032	46.8
171.10362	699.9
171.13358	131.6
171.534	56.1
171.66287	22.1
172.106	14.6
173.13075	601.0
174.11687	74.9
175.14783	2129.8
175.41632	27.1
177.12486	77.0
177.16171	308.4
179.10297	78.5
179.1434	944.4
179.17999	227.1
179.21812	5.1
180.15042	45.1
181.06438	98.4
181.08786	112.7
181.12357	64.3
181.15843	349.9
182.11905	94.6
183.13364	77.2
184.07834	11.0
184.71065	39.6
185.06676	33.0
185.13278	391.2
187.14445	190.9
188.15356	26.3
189.07191	97.5
189.12379	70.3
189.16093	942.9
189.52505	10.2
189.6434	24.8
189.98497	16.3
191.14217	387.0
191.1768	128.0
191.3535	5.0
193.15797	464.3
193.19611	272.0
195.13699	361.6
195.17383	80.5
195.63583	34.7
195.96552	18.8
197.13228	197.0
197.15355	250.5
197.23088	44.4
198.05202	345.9
198.123	7.0
199.11372	178.4
199.16768	243.0
201.16464	83.1
203.10684	99.7
203.17909	664.0
203.72755	22.3
205.02072	113.0
205.08247	151.0
205.12523	141.0
205.15662	306.4
205.1947	36.8
206.19333	51.2
206.96675	11.4
207.13925	113.2
207.17471	294.8
207.31203	20.0
208.15764	24.8
209.12035	70.7
209.15482	421.9
210.90756	46.2
211.16809	115.2
213.15089	71.1
213.19777	148.9
213.38371	35.3
215.17976	386.5
217.1198	62.7
217.14494	69.3
217.16002	44.6
217.19432	97.0
218.1637	91.4
219.13881	210.7
219.17117	71.9
219.21184	289.4
219.49803	36.4
220.17314	78.4
221.15158	315.4
221.18608	183.3
221.22801	129.2
221.55312	65.4
222.00919	59.4
223.1395	157.2
223.16907	571.6
224.20801	45.8
225.10197	74.9
227.18086	159.2
228.13872	45.1
229.15869	97.9
229.19739	142.2
231.17371	53.5
231.20973	149.6
233.22557	379.8
233.27237	16.9
235.14258	119.0
235.16893	136.2
235.20703	88.5
235.23886	166.2
236.18755	86.0
237.15059	10.1
237.18089	280.6
237.22557	8.0
238.0258	136.2
239.14848	170.8
239.1792	34.0
240.14972	57.3
240.45015	12.1
241.16043	385.3
241.22188	8.0
242.16278	95.9
243.03224	132.3
243.06599	12.6
243.11594	5.1
243.21043	286.4
244.14241	388.2
244.59848	17.2
245.18939	77.2
245.22643	1406.8
245.34964	34.0
245.52826	36.1
245.67656	18.4
245.80159	24.2
246.15799	332.2
246.22807	233.1
246.95915	21.0
247.20403	216.3
247.24446	194.4
249.14668	107.9
249.18672	382.6
249.21317	190.2
249.26013	178.1
249.85269	6.1
251.20183	783.0
251.23378	520.6
252.19606	57.3
253.19493	50.1
253.25134	198.2
255.14127	19.0
255.16742	104.8
255.20596	495.3
257.22461	145.8
258.22519	57.5
259.20496	252.7
259.24048	535.7
259.3299	7.0
259.63239	12.0
261.09265	74.5
261.18134	142.0
261.22327	589.5
261.2565	330.4
262.03137	74.5
262.17062	88.3
263.16095	152.4
263.19614	384.1
263.23569	1271.1
263.27686	79.2
263.49057	66.0
263.70514	25.4
263.78418	37.4
263.80035	18.4
264.2001	17.4
264.24188	44.3
264.27011	29.4
265.2139	160.0
265.25027	67.5
266.21329	155.0
266.37167	53.1
267.20694	78.4
267.27017	63.5
269.22397	104.2
271.21048	182.7
271.23831	173.6
272.24503	91.9
272.27835	9.0
272.5947	18.0
273.18384	308.6
273.22299	456.6
273.25616	594.4
275.14944	80.0
275.20004	225.6
275.22705	86.1
275.27524	148.0
275.32239	12.0
275.58786	16.3
277.21356	605.4
277.25058	275.5
279.202	37.0
279.23236	992.8
279.26593	517.0
279.32983	17.0
279.62051	7.1
280.19241	110.0
280.23282	147.6
281.17563	91.0
281.20856	87.0
281.2468	220.0
281.28384	73.3
281.31595	22.2
281.36777	6.0
281.84644	39.5
281.91437	23.4
282.22516	132.1
282.25531	186.0
283.19925	72.6
283.24625	33.4
283.2673	53.0
284.20486	69.8
285.22183	231.0
285.28525	7.3
286.28314	40.4
287.19751	206.8
287.23441	153.9
287.27429	172.0
287.92084	11.0
288.24063	123.1
288.26935	110.1
289.07837	62.1
289.21603	200.0
289.23386	208.6
291.23099	1387.6
291.26328	424.8
291.31229	24.0
291.38354	21.6
291.45477	14.0
291.52097	56.8
292.2352	351.8
292.30734	13.1
293.21072	147.2
293.24796	351.5
293.27884	142.1
294.24509	53.9
294.31293	689.6
295.05197	77.7
295.22568	345.7
295.27356	180.3
295.31793	3916.5
295.38815	37.6
295.50174	64.2
295.69949	97.5
295.72641	32.5
295.76691	22.4
295.86038	18.5
296.04956	26.1
296.19968	32.0
296.32114	237.0
296.51123	31.1
296.63077	20.1
297.21909	79.3
297.25601	293.2
299.23074	110.2
300.10904	93.3
301.21454	512.5
301.2493	661.9
301.28317	164.2
301.52008	29.3
301.7196	6.1
301.97925	61.0
302.21948	85.5
302.25787	164.2
303.23141	421.3
303.98267	110.0
304.01917	18.0
304.74176	69.4
305.24625	638.1
305.27899	278.7
305.50653	27.2
306.25461	101.0
306.2807	18.2
307.2193	148.8
307.26202	559.2
307.66205	34.1
307.99313	16.2
308.18759	166.2
308.22522	163.3
309.24408	276.4
309.67838	20.4
310.24426	32.3
311.26608	116.7
312.24216	32.3
312.31638	139.3
312.9371	40.4
313.2901	160.3
313.32889	1724.4
313.39786	20.1
313.55185	8.3
314.17404	9.2
314.33115	537.1
315.22968	195.5
315.26727	52.5
316.12485	18.2
316.91678	27.6
317.24353	418.5
317.50739	27.4
317.75928	24.4
318.23926	56.8
319.22424	736.2
319.26331	1391.0
321.23947	274.9
321.27499	462.7
322.63788	13.1
323.23337	146.6
323.26358	43.2
323.29404	38.2
324.88422	39.3
325.27145	46.5
325.54382	34.2
326.31494	38.0
327.83066	9.0
327.95044	36.3
329.2428	118.1
329.28333	200.1
330.24771	137.3
331.26199	233.7
331.33325	118.0
331.9545	57.4
333.16656	73.1
333.24161	234.3
333.27835	826.8
333.35687	5.3
333.76996	57.4
334.28452	29.0
335.24783	265.3
335.97278	24.7
336.30295	24.0
337.05615	69.0
337.10068	5.2
337.23734	402.4
337.29984	49.6
338.24353	41.6
339.26974	75.6
339.30069	7.1
340.29849	75.3
343.26001	214.6
343.33539	40.5
344.27063	88.2
345.23483	89.4
345.27383	152.8
346.19394	157.5
347.2254	8.0
347.26102	309.9
347.29266	195.7
347.32077	64.2
347.35321	11.1
348.25146	20.5
348.30215	44.7
349.27194	99.7
349.31125	156.6
351.24857	52.7
353.31686	267.8
355.81863	25.2
356.43604	53.4
357.27643	46.4
357.30829	117.0
357.34229	78.0
359.21152	19.6
359.32217	115.5
361.27368	228.0
361.29907	147.8
361.35071	251.2
361.40945	8.2
362.27628	25.2
363.29645	72.0
363.32446	198.1
365.26178	106.5
367.33615	230.0
368.33609	54.1
369.2261	10.0
369.31357	168.1
369.34103	87.3
370.34763	66.5
370.90909	78.7
371.29376	47.1
371.33212	507.4
371.73621	49.1
371.76184	10.2
372.01205	14.8
375.29294	116.9
375.3656	9.1
377.22192	41.7
377.3157	215.1
377.33658	79.7
383.31729	77.6
383.48056	32.0
385.34686	881.1
385.43445	6.1
386.34848	387.3
387.31073	51.3
387.35263	65.0
387.72809	25.6
388.72171	44.0
389.33978	3134.5
389.78555	59.6
389.90417	13.2
390.0621	26.3
390.15063	6.4
390.34714	266.0
391.35449	91.8
392.28149	79.0
393.29681	753.6
393.37033	15.1
394.29666	124.7
395.28668	117.0
395.33008	1032.9
395.46964	17.1
396.33725	140.2
397.33975	135.0
399.33139	9.1
401.34219	56.7
403.14847	22.0
403.35687	3588.8
403.68668	17.5
403.79108	14.1
403.83301	8.0
403.9487	75.0
403.97354	83.7
404.14282	10.9
404.22446	19.0
404.30136	23.4
404.3558	297.3
404.61246	68.3
404.81265	29.6
405.04724	29.5
405.28091	12.0
405.33194	253.8
405.37128	215.6
406.14355	10.7
407.35217	1288.4
407.95963	32.0
408.35324	86.3
408.91547	26.0
409.06244	83.3
413.34161	5120.6
413.66199	6.2
413.7114	39.1
413.77731	10.4
413.81851	26.7
413.95374	15.9
414.00885	22.0
414.05096	17.0
414.14996	29.1
414.34454	624.3
414.74719	49.8
415.3681	15.0
415.57465	14.9
415.72964	9.0
416.25327	27.2
417.31235	11.3
421.36862	799.6
421.44324	23.0
422.0856	12.4
423.31534	32.0
425.81598	47.0
429.10175	85.0
431.35202	5166.8
431.43945	25.0
431.56894	70.0
431.62683	27.1
431.93033	47.0
432.02435	25.1
432.35266	704.6
432.44366	7.2
432.50003	22.5
432.54279	8.3
432.73654	16.6
432.77634	16.1
432.91	68.4
433.08777	30.3
435.2438	68.3
436.33624	71.5
449.31973	1176.7
449.36243	2213.7
449.66626	13.8
449.75983	16.1
450.12863	14.0
450.27621	15.0
450.31409	49.0
450.36215	303.1
450.3884	171.1
450.9422	94.3
467.08591	29.6
467.18289	32.4
467.23074	94.4
467.26813	60.6
467.32407	3904.2
467.49118	37.2
467.51761	56.4
467.60767	26.6
467.81387	42.2
468.01761	29.2
468.09009	140.6
468.14551	11.0
468.32388	344.6
468.50674	7.0
468.6557	46.4
469.01889	54.7
478.32883	81.2
487.13742	22.4
499.42581	53.8
570.16235	25.6
614.37122	9.8
629.58893	15.0
630.46851	53.6
669.58386	17.0
678.01501	17.3
685.99927	15.9
702.52069	106.2
750.80798	27.1
751.50372	13.1
759.74213	23.0
827.10211	37.3
854.48749	34.1
892.50385	29.0
894.28284	22.2
908.31274	24.0
922.22113	30.8
1093.37048	13.2
1127.81287	28.3
1159.69519	39.3
1182.24597	13.6
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009I9F
PEPMASS=467.366866
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=33.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 32.0564; sirius atomic difference: -2C, 4H, 6N, -2O; buddy atomic difference: 9C, 4H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009I9F
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009I9F
SCANS=2414
ADDUCT=[M+H]+
EXACTMASS=466.35956641
FORMULA=N/A
SPLASH=splash10-0fc0-0595700000-3c10960e63010f4458a8
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
95.08409	44.0
110.05853	35.0
119.08443	38.0
132.09413	36.0
133.1035	42.0
135.0722	21.0
158.16405	62.0
175.10834	87.0
175.14629	30.0
177.17278	24.0
185.1283	24.0
187.13757	49.0
201.0312	23.0
208.17291	29.0
217.20335	24.0
219.12508	31.0
219.17528	37.0
221.19156	32.0
229.18616	39.0
233.14935	16.0
241.09235	24.0
245.07776	27.0
245.1797	30.0
247.24747	38.0
249.15804	25.0
253.1311	26.0
259.20795	20.0
264.27515	37.0
282.08865	33.0
285.25342	36.0
287.23889	33.0
287.26035	41.0
289.2106	22.0
291.22482	34.0
291.26465	20.0
293.18631	20.0
297.25226	31.0
303.23401	54.0
306.2858	38.0
309.10205	19.0
314.20209	19.0
319.22864	37.0
329.27881	46.0
331.27728	20.0
337.23578	19.0
339.25568	30.0
347.01941	24.0
347.29422	33.0
385.36725	25.0
387.3241	29.0
388.32584	29.0
390.35034	46.0
403.36414	49.0
405.39291	25.0
406.36765	17.0
413.34042	36.0
415.36136	33.0
431.3591	58.0
433.36026	55.0
446.18283	22.0
447.22971	26.0
450.04755	25.0
450.36917	19.0
452.39554	25.0
465.30386	18.0
465.35214	42.0
466.19354	16.0
467.30579	28.0
467.36469	16.0
469.26239	28.0
469.3172	26.0
469.44925	21.0
471.27747	19.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009I9G
PEPMASS=467.371662
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 32.0612; sirius atomic difference: 2C, 8H; buddy atomic difference: 2C, 8H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009I9G
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009I9G
SCANS=2415
ADDUCT=[M+H]+
EXACTMASS=466.364361706699
FORMULA=N/A
SPLASH=splash10-0uea-3633900000-57fb7251766033f59630
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=N/A
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
45.03418	18.0
59.04979	35.0
67.05627	18.0
71.0847	9.0
81.06844	26.0
83.08646	9.0
89.05859	26.0
91.05447	9.0
95.0864	35.0
99.0791	35.0
103.07359	18.0
105.06496	9.0
107.08708	18.0
109.09749	9.0
119.08753	18.0
123.11797	35.0
133.08719	9.0
133.10347	9.0
135.11873	9.0
137.13092	18.0
141.12608	18.0
143.08434	18.0
147.09958	9.0
147.11328	9.0
149.12976	18.0
151.1478	9.0
163.14552	35.0
165.16701	18.0
173.12822	9.0
177.16406	18.0
179.18146	18.0
185.13493	9.0
187.14297	9.0
189.16768	9.0
203.18428	9.0
207.13754	9.0
213.16151	9.0
219.2112	18.0
231.20139	9.0
247.16351	9.0
251.19701	9.0
255.20897	9.0
261.26025	9.0
265.19504	9.0
265.21344	9.0
271.24426	9.0
277.21115	9.0
277.2182	18.0
280.23428	9.0
287.23636	9.0
289.21954	9.0
291.22882	18.0
295.31195	18.0
299.23776	9.0
315.25793	9.0
317.24484	26.0
319.25821	9.0
329.28207	9.0
331.26379	9.0
333.27722	18.0
339.2475	9.0
347.29468	18.0
385.33813	18.0
389.33844	18.0
395.32849	26.0
403.35608	202.0
407.34595	18.0
413.34317	61.0
414.29715	9.0
431.34845	114.0
449.35718	44.0
449.4021	9.0
467.33719	18.0
467.36465	18.0
467.41046	9.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009I9H
PEPMASS=467.371791
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 32.0613; sirius atomic difference: 4C, 4H, 2N, -3O; buddy atomic difference: 2C, 8H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009I9H
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009I9H
SCANS=2416
ADDUCT=[M+H]+
EXACTMASS=466.364491172666
FORMULA=N/A
SPLASH=splash10-0ue9-4754900000-b4edc1054b383b2c5bf6
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=N/A
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
45.03297	13.0
57.07029	26.0
59.04951	26.0
67.05366	13.0
71.08201	13.0
81.07066	26.0
83.08484	40.0
89.06091	26.0
93.06802	13.0
95.08467	26.0
99.08156	26.0
101.05973	40.0
101.09523	26.0
103.07466	26.0
107.08379	13.0
109.10007	40.0
115.10863	13.0
119.08253	13.0
121.10253	13.0
123.11288	13.0
133.10144	26.0
141.12399	13.0
145.10161	13.0
151.14737	13.0
153.12654	13.0
159.1395	26.0
161.11635	13.0
161.13248	26.0
163.1433	13.0
169.12192	13.0
175.1483	26.0
189.16527	53.0
191.17546	13.0
201.16136	13.0
203.17776	13.0
205.19614	26.0
209.15044	13.0
215.17441	13.0
217.14104	13.0
217.19308	13.0
227.18076	26.0
249.18124	13.0
259.23856	26.0
261.25974	26.0
263.19482	13.0
265.21292	13.0
277.2153	40.0
279.21085	26.0
279.23917	26.0
291.23795	26.0
305.24365	26.0
305.28314	13.0
315.25739	13.0
317.24429	26.0
319.22989	13.0
319.2627	26.0
321.28244	13.0
329.27896	13.0
333.24057	13.0
333.27667	40.0
347.29675	26.0
377.30563	13.0
385.34311	26.0
389.33508	13.0
403.35263	224.0
413.34546	53.0
431.31558	13.0
431.3537	158.0
449.31467	13.0
449.3566	53.0
467.36099	26.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009I9I
PEPMASS=467.37258
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 32.0621; sirius atomic difference: 2C, 8H; buddy atomic difference: 2C, 8H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009I9I
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009I9I
SCANS=2417
ADDUCT=[M+H]+
EXACTMASS=466.365279875275
FORMULA=N/A
SPLASH=splash10-0gx0-1654900000-492e709ab24f8afed881
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=N/A
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
57.06995	13.0
67.05449	13.0
69.06808	26.0
79.05325	13.0
81.06908	26.0
83.08582	26.0
93.06501	13.0
95.08576	26.0
97.10039	26.0
99.07425	13.0
101.05946	26.0
105.06868	26.0
107.08353	26.0
113.0596	13.0
119.08538	26.0
121.10075	26.0
123.07976	13.0
123.11423	13.0
131.08337	13.0
133.10126	26.0
135.1165	40.0
137.13199	13.0
141.12886	13.0
147.07503	13.0
147.11615	13.0
149.1292	26.0
151.14551	13.0
153.12466	13.0
157.09859	26.0
159.118	26.0
161.13239	53.0
163.14861	26.0
165.12473	13.0
173.1333	13.0
175.14638	40.0
177.1617	13.0
185.13638	26.0
187.1425	13.0
189.15944	26.0
191.14227	13.0
195.13895	13.0
197.13097	13.0
199.14508	26.0
205.15977	13.0
209.14847	13.0
213.13226	13.0
215.14342	13.0
215.18073	26.0
217.20567	13.0
219.21082	26.0
221.14957	13.0
223.17068	13.0
231.17313	13.0
231.20964	26.0
235.16765	13.0
243.21085	26.0
245.18637	26.0
245.22398	26.0
247.20543	40.0
259.24112	26.0
261.2486	13.0
263.20886	26.0
265.21094	40.0
271.151	13.0
273.25537	13.0
275.20383	13.0
277.21567	26.0
279.22772	26.0
285.26941	13.0
287.23383	13.0
289.21942	26.0
291.23111	53.0
293.2377	13.0
301.25198	13.0
305.20215	13.0
305.24164	26.0
305.28607	26.0
311.23547	13.0
315.22278	13.0
315.26291	13.0
317.24481	13.0
319.22284	13.0
319.26321	26.0
325.24985	13.0
329.24619	26.0
329.27951	13.0
333.28241	26.0
343.25546	13.0
347.29477	13.0
367.3313	13.0
371.32709	40.0
377.31467	13.0
385.34949	26.0
387.35959	13.0
389.34427	119.0
395.33719	53.0
403.35638	224.0
405.37305	13.0
413.30334	13.0
413.3378	303.0
431.34888	359.0
449.35773	66.0
467.28894	13.0
467.36526	26.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009I9J
PEPMASS=467.374293
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 32.0638; sirius atomic difference: 2C, 8H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009I9J
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009I9J
SCANS=2418
ADDUCT=[M+H]+
EXACTMASS=466.36699300944
FORMULA=N/A
SPLASH=splash10-01qa-4976500000-205d973b49a7c7753d36
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
43.01656	112.2
43.05483	552.4
44.04929	94.8
45.03326	154.2
46.8241	23.1
47.04088	8.0
53.14242	89.1
55.05439	583.3
55.08223	6.2
57.03286	174.2
57.06955	2154.2
57.09734	27.3
59.04855	167.1
67.05441	1641.3
67.16277	53.7
67.19026	8.1
67.21986	49.8
67.23194	30.0
68.05625	113.6
68.91476	19.1
69.03365	512.7
69.06984	2053.8
69.20338	23.0
69.22417	11.8
69.38567	18.4
69.66122	33.2
70.07242	100.4
71.05012	190.5
71.08586	1707.3
71.24619	16.1
71.62811	34.7
73.06286	44.0
77.03757	70.3
79.0532	208.3
81.06989	3832.9
81.12093	24.0
81.24627	20.0
81.63473	31.0
81.69836	12.5
82.07508	48.7
82.30885	44.3
83.04832	311.0
83.08537	3590.0
83.14884	6.0
83.25842	25.1
83.62054	36.0
85.02756	637.9
85.06382	301.4
85.10158	1293.2
85.13767	33.1
86.09494	151.4
86.11547	17.6
87.0448	16.4
87.07966	149.3
91.05548	298.4
93.06975	1123.5
93.17405	16.2
93.23784	9.1
95.08524	4288.0
95.8754	7.0
97.06408	1070.0
97.10054	2461.5
97.13632	48.2
97.20113	25.2
97.31432	28.9
97.55821	44.8
98.10502	168.4
98.1497	5.1
99.04433	130.2
99.08023	1122.4
99.11549	129.9
99.37309	19.4
100.08504	34.1
101.02307	37.4
101.05627	254.5
101.09535	121.2
103.03748	87.9
104.10485	125.6
105.06934	571.6
105.20388	30.2
105.36116	47.0
107.04884	39.1
107.08498	759.1
107.20361	7.0
107.23456	20.9
109.0636	426.6
109.08164	120.4
109.10094	2186.6
110.10319	151.5
111.08083	899.5
111.117	1330.2
111.16048	16.4
112.12034	191.6
113.05619	44.9
113.09653	52.9
117.0695	150.9
117.08923	102.0
119.08502	981.1
119.13147	13.3
119.25179	22.0
120.08734	416.9
121.0657	914.6
121.10075	2726.2
121.61679	34.4
122.10171	133.0
123.07793	158.6
123.1162	2362.8
123.38519	8.1
123.41195	46.2
124.08127	80.8
124.11751	186.2
125.05992	271.7
125.09538	1008.3
125.13251	197.6
126.63481	9.0
126.9918	53.3
127.07406	763.0
127.11081	502.4
127.75925	34.8
128.11533	189.2
129.08842	145.1
129.12509	159.7
131.08502	456.1
131.35732	8.4
133.06586	42.0
133.10069	1125.4
133.1461	8.0
133.38698	31.1
133.57179	11.0
134.1032	150.1
134.12778	6.0
134.50584	84.1
135.07947	1013.3
135.1165	1623.6
136.11662	192.1
137.05966	128.4
137.09644	1259.3
137.13033	1484.8
137.2583	9.0
137.4265	33.6
137.9314	18.6
138.13399	75.1
139.07585	631.4
139.10962	667.0
139.1494	278.3
139.38097	23.0
141.09308	722.3
141.12683	721.0
143.08188	231.6
143.10561	269.7
144.08427	149.1
145.10117	695.5
145.14958	24.3
145.73749	16.0
147.07855	78.3
147.11481	1455.6
147.17259	12.1
147.2657	48.2
149.09523	807.5
149.13197	1581.6
150.13199	58.0
151.07707	244.0
151.11168	2026.4
151.14864	629.4
151.34459	22.1
151.41733	9.0
151.57358	5.2
152.07614	23.5
152.11938	58.6
152.14998	44.2
153.09006	843.5
153.12692	812.1
153.17999	12.2
153.29311	17.0
153.48938	25.8
153.94395	14.0
154.10721	10.2
154.13391	80.1
155.00735	119.1
155.05051	14.0
155.08557	129.0
155.10646	356.6
155.15228	6.5
156.10582	99.0
157.08177	449.3
157.10152	482.1
159.11652	709.1
161.09654	155.7
161.12973	1057.6
161.62714	24.1
162.13319	56.6
162.41022	19.4
163.1102	148.5
163.14786	1487.0
163.4272	61.1
163.7785	20.6
165.08951	102.0
165.12778	933.7
165.16113	178.1
165.20386	10.6
165.2683	12.0
165.43886	67.3
166.12233	59.2
167.10446	699.9
167.14365	429.2
168.10645	94.4
169.12193	690.0
169.1584	13.1
171.08243	211.1
171.10538	1413.0
171.13588	648.5
171.28172	12.5
171.65477	25.0
171.69122	33.7
173.13104	1085.9
173.1828	17.1
174.13301	178.2
175.10863	394.1
175.14806	1168.7
176.14708	42.8
177.12906	648.0
177.16382	946.3
177.21202	22.0
177.65674	29.6
179.09866	140.0
179.14421	512.5
179.17731	414.1
179.2354	9.0
179.31532	5.0
181.0963	50.9
181.123	1080.5
181.15906	425.3
181.1971	59.2
182.00175	126.3
182.04987	5.0
182.12576	16.0
183.11508	896.1
183.13483	564.1
184.07295	384.3
184.12497	15.0
185.13196	365.0
187.06741	124.0
187.11	129.0
187.14565	711.1
189.08916	39.6
189.12787	169.2
189.16336	1505.4
189.21988	14.2
190.16759	204.5
190.59538	46.8
191.14406	611.1
191.17836	533.5
193.03104	68.5
193.11934	411.0
193.15697	280.4
193.20166	98.2
194.89043	20.0
195.09821	108.1
195.13731	811.6
195.17039	180.6
195.27599	50.6
196.1451	25.0
196.17557	92.7
197.15343	596.6
197.18857	109.2
198.12701	50.4
199.10997	329.0
199.14735	569.6
199.16432	532.4
199.22075	18.0
200.14447	51.7
201.1214	42.9
201.16536	704.1
201.57927	100.5
202.12732	67.4
202.16647	76.0
203.10791	118.2
203.1433	409.7
203.17773	986.3
203.24577	12.0
203.45981	20.3
204.18405	154.1
205.11626	195.0
205.15767	308.5
205.19438	295.9
206.16141	96.0
207.09978	43.2
207.13756	196.2
207.17369	671.4
207.2108	260.7
207.65086	19.6
209.15227	608.9
209.18983	459.2
210.15096	87.2
211.14212	185.0
211.16644	73.1
211.92352	55.8
213.12933	199.0
213.16216	656.4
213.21617	12.1
213.42949	13.0
214.1674	111.2
214.25378	126.0
215.1445	211.3
215.17928	838.5
215.62988	20.7
215.78963	52.7
217.11964	35.6
217.15004	64.6
217.19427	913.8
218.12396	12.4
218.19188	125.3
218.95161	13.0
219.1395	124.9
219.1756	1467.6
219.21106	466.0
219.54378	19.1
219.63139	17.0
220.14229	81.1
220.17589	16.4
221.15596	451.3
221.18791	384.4
221.22336	198.5
222.19247	18.9
223.06053	177.9
223.14764	193.6
223.16782	951.8
223.53362	5.2
224.1385	74.0
225.14961	59.2
225.18158	72.7
227.13954	53.4
227.17934	224.8
227.19702	337.1
227.67657	60.4
229.15486	137.5
229.19766	516.6
229.25331	14.1
231.13667	149.2
231.17532	318.9
231.20975	451.9
231.28244	5.6
232.18221	111.3
232.21178	163.0
232.39142	24.5
232.67816	56.7
233.15561	119.1
233.18933	1223.0
233.22432	412.4
233.47847	7.6
234.07529	7.0
234.1881	53.1
235.13249	488.7
235.16817	372.3
235.20111	399.5
235.23282	168.8
235.32742	18.8
235.36995	13.1
235.64232	42.1
236.20297	21.2
237.15077	107.7
237.18492	2348.0
238.18578	70.7
239.17833	458.0
241.16022	312.2
241.1955	251.4
242.98398	131.1
243.13243	125.3
243.17731	205.2
243.20924	625.2
245.15366	1117.0
245.1871	303.8
245.22728	691.2
245.52277	23.1
246.16164	64.6
247.16632	275.4
247.20169	400.4
247.23694	165.0
249.14278	189.6
249.18648	213.7
249.21776	245.2
249.25485	158.8
249.75606	25.5
250.15073	141.4
250.20979	11.1
251.20128	916.0
251.81886	68.8
252.0636	69.3
252.97919	28.5
253.18376	71.8
253.2184	86.8
253.47687	46.0
254.11623	21.0
255.1748	284.5
255.20583	89.5
256.21048	260.1
257.18942	123.4
257.22089	158.2
258.08762	42.0
258.23206	121.2
259.17117	439.3
259.20782	456.7
259.24161	406.2
259.44693	25.1
259.6261	21.0
259.7092	5.1
260.24039	96.9
260.29742	16.0
261.18054	23.2
261.2211	800.3
261.25836	270.4
261.76492	22.8
262.177	34.0
262.21021	73.1
263.1572	73.1
263.19623	414.5
263.23569	239.2
263.26782	116.0
264.24219	107.1
265.21545	693.9
265.66196	29.1
266.20377	179.0
266.2634	10.4
267.21252	551.0
267.26923	22.4
269.18771	223.1
269.24567	133.8
269.27908	15.1
270.1925	91.2
270.22845	134.2
271.20081	34.3
271.24408	251.8
272.21564	43.1
272.84955	30.6
272.86899	6.0
273.18481	297.8
273.22217	301.7
273.25662	1076.1
273.38092	46.1
274.25677	85.2
275.19849	175.5
275.23575	415.4
275.27167	759.6
275.33191	9.1
276.20569	110.7
276.23416	59.0
276.27563	62.3
277.21472	480.8
277.2507	624.1
277.28568	200.8
278.21478	140.0
278.24716	20.8
279.23178	2267.4
279.48428	17.6
280.23703	156.1
280.27539	172.6
281.17633	174.5
281.20966	109.1
281.23111	161.0
281.78973	28.9
283.20416	276.5
283.23871	589.3
284.24585	72.5
285.19614	117.1
285.21927	352.4
285.25571	365.4
285.68842	16.1
286.22733	15.9
286.25296	32.0
287.20013	365.0
287.23727	442.6
287.2753	232.5
287.44565	8.6
288.05627	19.7
288.19196	18.0
288.24582	70.3
289.21774	288.9
289.24869	335.0
289.2858	60.8
289.33246	36.0
289.55469	30.0
289.82959	38.2
289.93176	7.2
290.20859	19.3
291.18744	32.6
291.23071	1473.2
291.26556	818.4
291.32104	10.6
292.23639	92.4
292.26831	97.1
293.21158	473.7
293.24701	509.6
294.10358	85.1
294.31931	192.4
295.23093	677.8
295.31665	419.7
296.24069	87.1
297.21985	888.4
297.25589	402.3
298.17831	37.2
298.23254	221.0
298.26239	127.5
298.31561	25.6
298.47287	33.1
299.23386	211.1
299.27176	91.1
300.211	105.3
300.28268	65.0
301.21405	639.0
301.25098	857.2
301.96631	13.0
302.25806	32.4
303.23334	1586.1
303.58826	11.1
303.64883	103.1
303.97592	15.1
304.23343	133.6
304.30643	172.7
304.34744	13.1
304.46115	8.1
305.20895	337.2
305.24649	1169.4
306.25656	162.5
307.22943	85.3
307.26456	785.8
307.2916	328.3
307.81686	19.9
308.01675	79.4
309.24274	74.0
310.26163	151.1
310.2934	44.2
311.24045	201.0
311.27457	186.2
311.89673	17.3
312.02393	16.7
312.11871	78.8
312.22861	34.4
312.27982	55.2
312.59875	15.1
313.21329	57.5
313.25452	1564.2
313.32855	107.6
313.64334	116.2
313.89337	39.7
313.97534	65.2
314.25653	88.5
314.55551	22.3
315.23096	408.2
315.26971	1448.7
315.40756	17.7
315.66049	18.4
315.98807	12.2
316.26901	360.1
316.34686	9.2
316.61899	17.0
316.64981	21.0
317.24625	873.6
317.28345	234.7
317.789	95.2
317.91968	50.4
318.24722	129.5
318.28198	70.4
319.0119	14.3
319.22388	759.7
319.2645	1085.2
319.3598	27.7
320.04794	22.6
320.11917	25.8
320.22641	166.9
320.25882	115.1
321.20465	227.4
321.24142	246.5
321.27426	696.4
321.32932	11.3
321.77487	13.5
321.83215	29.0
322.24377	50.0
322.27487	23.0
323.21643	24.9
323.27518	22.2
325.25034	157.0
326.24817	22.2
327.2655	306.4
327.41513	23.3
328.26929	172.5
329.246	457.1
329.28162	386.2
329.71335	8.4
329.77847	13.4
329.89832	14.1
329.93619	7.0
329.98672	28.3
330.08194	60.0
330.16638	54.3
330.24701	34.1
331.26205	5734.1
331.40329	17.2
331.5542	15.6
331.88461	17.2
331.97964	22.1
332.20145	12.0
332.22775	173.6
332.25925	160.0
332.32187	23.0
333.23889	553.1
333.27762	2725.8
333.37506	13.0
333.56564	19.7
333.85046	32.2
333.94461	12.0
334.18832	18.6
334.23703	65.3
334.26733	49.9
335.18549	26.2
335.25909	609.4
335.2858	190.3
337.23187	345.4
337.7706	10.0
337.91406	32.8
338.31995	31.2
339.23044	111.6
339.26303	365.7
339.2872	323.7
339.36389	7.2
339.64587	72.1
342.28345	46.2
343.10901	9.2
343.26208	553.9
343.30328	125.5
343.32968	72.6
344.00604	55.5
344.60507	9.0
345.2764	781.2
346.22006	94.3
346.28113	127.2
347.25848	270.1
347.28903	477.8
347.32791	174.3
347.95715	22.2
349.27484	1162.5
349.37274	10.1
349.68546	26.5
349.73801	51.5
350.2739	220.4
351.2832	222.2
351.30399	174.1
351.64496	16.0
353.23499	119.5
353.31293	289.1
353.71527	16.4
354.3237	11.0
355.29871	120.7
357.27081	196.1
357.35095	237.4
360.29712	129.4
360.92642	22.6
361.27063	139.2
363.28671	119.8
364.38467	44.9
365.26068	58.7
367.1904	110.8
367.33627	389.6
367.79431	52.1
369.31699	100.0
369.7265	10.0
371.28329	98.8
371.33063	686.5
371.57434	12.1
371.8157	9.0
372.33893	50.0
373.26721	101.1
373.29056	103.1
375.25778	67.7
375.27731	38.2
375.32477	217.0
375.35739	141.0
377.15274	68.0
377.32336	279.3
377.38867	11.0
379.17426	14.3
379.28522	264.9
379.74448	17.1
384.6965	6.2
385.16388	42.6
385.34824	510.7
386.10806	7.6
386.21582	67.2
386.27798	56.8
386.35358	285.5
387.32419	476.6
387.36862	39.3
388.72772	27.9
389.29688	30.2
389.34113	4802.4
389.65225	39.6
389.83994	60.4
390.11545	55.7
390.34073	343.0
391.11206	8.8
391.35123	56.0
392.13571	46.3
393.29666	152.4
393.33505	18.1
394.30209	127.6
395.3273	3343.8
395.41687	50.6
395.4631	20.7
395.84238	60.0
395.90466	32.0
396.33923	241.9
396.39032	14.0
403.35684	6211.8
403.73486	21.1
403.90891	16.0
403.99304	16.0
404.03506	40.2
404.07666	17.5
404.36526	600.1
404.44724	7.0
404.68671	76.4
405.37906	162.0
407.34805	256.5
407.5303	11.1
408.18726	202.2
408.35187	96.3
409.23343	58.0
409.84174	45.4
411.25134	32.1
411.76718	34.4
413.34082	12217.8
413.42786	67.1
413.52954	24.4
413.6608	40.0
413.71988	24.5
413.88248	17.4
413.92609	34.8
413.94391	17.0
414.07114	13.0
414.12131	32.0
414.21405	27.3
414.27942	66.1
414.34305	1335.1
414.43143	23.2
414.48874	8.4
414.51004	27.9
414.54053	44.9
415.05533	25.4
415.31128	111.3
415.34827	31.9
416.28189	31.1
416.35291	13.4
418.33618	65.9
421.22556	136.5
421.33432	298.2
421.36539	419.1
421.48627	90.1
422.40332	160.7
423.93076	104.0
430.46417	73.8
430.57956	12.1
431.11301	32.2
431.1925	21.7
431.2688	168.8
431.30292	100.8
431.35062	9383.2
431.55676	33.4
431.66293	67.6
431.84979	42.0
431.9082	44.5
432.00272	49.4
432.03162	82.0
432.1394	30.5
432.17761	13.2
432.22568	25.0
432.30212	77.8
432.35257	851.6
432.41302	81.4
432.582	19.9
432.67407	27.8
432.71066	9.2
433.38321	30.6
433.64578	22.0
433.78949	28.6
434.71014	30.7
435.2095	30.7
436.35172	44.9
447.2327	19.0
448.39261	48.1
449.2619	142.9
449.36121	4409.6
450.0246	33.4
450.12869	18.1
450.16562	46.1
450.31152	122.0
450.36652	1045.9
451.75223	8.2
459.00461	26.2
467.20007	17.0
467.31607	2077.7
467.41653	103.1
467.88992	22.4
468.009	11.0
468.14548	154.0
468.19003	31.7
468.26743	44.8
468.30243	71.0
468.3678	27.8
469.23175	26.6
469.54272	26.0
474.57745	57.4
481.3916	196.0
481.4502	9.1
565.28528	33.1
566.01093	38.0
602.96503	20.0
637.76373	12.1
651.33264	99.2
660.42639	8.0
679.13678	33.1
682.14893	10.1
766.51495	19.6
797.32977	48.9
870.15271	22.7
958.77643	13.3
967.28699	42.3
1060.12915	42.8
1070.07043	22.0
1105.79968	6.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009I9K
PEPMASS=467.374705
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 32.0642; sirius atomic difference: 2C, 8H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009I9K
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009I9K
SCANS=2419
ADDUCT=[M+H]+
EXACTMASS=466.367404996745
FORMULA=N/A
SPLASH=splash10-02ai-5977500000-366b8eef8d16edec3d77
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
28.01636	31.2
41.03989	141.0
43.01846	1319.4
43.05433	1932.0
44.05032	1070.2
44.11948	19.9
45.03357	103.3
53.03931	49.3
54.93524	194.3
55.01726	67.5
55.05462	2270.5
55.17442	25.4
56.02142	139.5
57.03415	550.1
57.07011	3711.6
57.15315	27.0
57.51026	31.1
57.62133	12.7
58.07367	232.3
58.95925	94.3
59.049	99.3
65.03926	216.2
67.05445	9417.2
67.19969	11.2
67.21071	28.1
67.23157	20.7
67.30193	64.2
68.05754	170.3
68.7532	35.5
69.034	150.8
69.07014	4341.4
69.1208	22.6
69.13724	7.1
69.25584	25.1
69.38903	17.1
69.49368	53.3
70.07368	188.4
70.10077	7.1
71.01028	22.4
71.04869	823.0
71.08582	2638.1
71.29941	14.1
71.42867	24.1
72.08738	105.6
72.31016	28.1
73.0276	103.2
73.06483	193.1
77.03883	302.4
77.98488	22.1
78.99698	76.1
79.05493	831.3
79.08598	11.0
81.03379	76.4
81.0702	11908.8
81.16718	27.1
81.26871	6.2
81.29057	5.0
81.33683	20.4
81.41133	39.1
81.49819	21.1
81.58424	41.7
81.72461	30.2
82.00289	227.2
82.0732	366.6
82.11255	7.6
83.04856	464.1
83.08516	5620.4
83.14532	6.3
83.38921	49.8
83.48181	20.5
84.08722	78.3
84.24229	21.4
84.73448	24.4
85.02828	3364.2
85.06459	1013.2
85.10107	2154.8
85.13956	13.4
85.16718	7.0
85.17685	8.2
85.19608	22.6
85.25386	6.1
85.3859	22.2
85.40484	18.0
86.86749	159.2
87.11338	35.6
90.16827	19.6
91.05307	348.3
92.0573	94.5
93.06936	1479.0
93.10165	16.6
93.46272	17.4
95.04773	164.0
95.08523	8277.4
95.20438	12.4
95.26765	42.8
95.34201	5.1
95.38661	68.7
95.43316	10.4
96.01775	141.8
96.90525	14.0
97.06351	622.5
97.10143	5490.8
97.1673	16.0
97.19537	11.8
97.47474	43.9
97.49324	34.3
98.06814	190.6
98.1143	19.9
98.98228	37.3
99.04249	306.1
99.08191	1100.7
99.11642	397.1
99.26699	7.6
100.10593	27.1
101.02328	680.1
101.05933	407.2
101.09723	153.2
101.4084	27.0
103.03941	411.7
103.0817	9.2
104.39146	11.4
105.06916	870.4
105.15807	44.1
105.17	12.2
106.07291	28.0
106.81969	31.3
107.04861	72.3
107.06554	16.9
107.085	2324.7
107.51041	20.6
109.01848	51.6
109.06403	255.6
109.10124	7652.8
109.16066	25.9
109.25539	21.3
109.32442	47.0
110.10357	217.7
110.72897	110.0
111.08119	336.2
111.11642	1966.0
111.16154	35.7
111.24462	45.4
111.30411	25.0
111.34509	27.8
111.68231	26.4
112.12008	62.0
112.99931	14.1
113.05943	360.5
113.09532	1140.4
113.1294	88.2
113.17937	14.3
113.23497	8.2
115.07549	201.3
115.28351	56.0
115.52961	21.0
115.64918	39.5
115.95657	83.2
117.06954	658.6
117.16505	16.1
117.18015	21.4
117.46846	35.6
118.07286	94.2
118.09673	14.0
119.08468	2130.2
119.25591	5.1
119.45805	6.4
119.57381	11.6
120.74892	42.2
120.7875	46.2
121.06428	430.1
121.10071	2549.3
121.15081	13.0
122.10663	95.3
123.08069	817.7
123.11656	12061.6
123.18816	38.7
123.2135	9.2
123.34967	23.1
123.3762	29.4
123.42069	37.6
123.80105	81.1
124.1192	494.7
124.1665	11.1
125.04276	140.1
125.05882	569.8
125.09477	1223.8
125.13313	845.1
125.31121	92.7
125.33459	59.0
125.40114	24.1
125.47695	48.5
125.65891	31.0
126.41396	47.3
126.52209	31.4
127.03895	105.5
127.05115	99.4
127.07514	361.5
127.11155	360.9
127.14484	63.2
127.52919	15.0
128.11217	71.3
129.06923	357.4
129.09019	138.9
129.55577	23.8
131.08609	2236.1
131.16766	6.2
132.09027	122.5
132.86649	14.9
133.06503	43.0
133.10063	2861.9
133.16673	6.0
134.03441	29.1
134.10416	410.6
135.07922	677.6
135.11626	3286.2
135.36282	29.1
135.52066	28.0
135.56102	21.4
136.08395	8.2
136.11827	280.8
137.05989	352.4
137.0959	1607.8
137.13216	2881.6
137.24463	24.6
137.30167	23.0
137.32822	31.1
137.37616	20.3
137.53436	13.2
137.57286	47.4
137.61774	23.9
137.71176	91.0
137.74828	24.6
139.07416	796.3
139.11151	470.0
139.14694	126.9
139.25441	37.3
140.99628	45.5
141.05388	169.0
141.09024	560.0
141.12744	1944.7
141.19759	8.2
141.42276	13.7
141.56923	64.7
141.60327	49.1
141.96352	13.1
142.02757	18.8
142.13356	23.1
143.06743	71.4
143.10236	419.1
143.52573	16.0
145.03366	29.3
145.10149	1500.0
145.13853	100.0
145.16774	10.1
146.1039	27.0
147.08145	190.7
147.11702	1757.5
147.34303	15.1
147.62502	41.7
147.86166	19.0
148.12024	109.0
149.02122	167.0
149.06477	7.2
149.09624	673.2
149.13271	2551.7
149.39687	36.0
149.47292	17.1
149.57677	17.3
149.69527	26.0
149.82175	15.0
151.07265	80.8
151.11116	3328.3
151.1469	1329.2
151.19244	24.7
151.37146	24.3
151.39648	16.0
151.44794	39.8
151.47612	18.9
151.51663	124.4
151.71281	9.6
151.8248	29.2
153.09081	723.6
153.12756	1746.1
153.16051	143.0
153.28574	32.2
153.466	15.3
154.1647	15.0
154.49849	16.2
155.0079	14.5
155.08586	189.1
155.10605	704.9
155.14426	203.0
155.51915	10.0
156.14816	78.6
157.08295	120.0
157.10063	188.0
157.11601	213.6
157.15431	60.3
157.41573	24.2
158.09978	102.3
159.08075	91.1
159.11688	894.9
159.56091	21.2
159.80261	31.8
161.09459	343.5
161.13298	2101.5
161.19286	14.1
161.38031	21.4
161.50139	21.0
161.52307	39.1
161.84573	38.9
162.13536	155.8
163.00253	110.6
163.11224	683.1
163.14821	2223.9
163.35056	10.2
163.43217	35.7
163.90154	5.4
164.11519	117.3
164.14951	332.0
164.19774	12.0
165.01793	156.9
165.12679	955.9
165.16359	1393.2
165.21349	16.0
165.34761	19.2
165.50009	9.2
166.53207	20.0
167.08255	98.3
167.10744	1051.3
167.14334	1120.0
167.17728	144.2
167.31393	37.0
167.33633	21.3
168.10736	44.9
168.15579	35.0
169.09891	141.3
169.12108	860.7
169.1564	127.6
169.56194	22.0
169.71371	242.2
169.76227	10.3
171.11064	894.0
171.16827	16.0
171.27293	29.2
171.37308	7.3
171.71274	48.6
171.80043	81.7
172.14027	77.1
173.04524	111.7
173.09459	105.8
173.13274	2115.0
173.3913	31.0
173.78116	62.0
174.1424	135.1
175.0705	264.9
175.1114	693.2
175.14714	1863.2
175.44304	37.7
175.4619	26.4
175.60939	30.8
175.73901	28.6
176.07518	81.4
176.15265	205.3
177.08801	29.4
177.12868	694.7
177.16437	1628.3
177.31502	31.1
177.74086	7.1
178.09309	69.1
179.10349	258.0
179.14189	1086.4
179.17873	607.6
179.53836	12.1
180.00587	10.0
180.1412	49.1
180.17854	15.1
181.12207	1101.6
181.1606	400.3
181.53947	22.0
183.11497	428.9
183.13718	213.2
184.06999	99.9
185.01041	108.9
185.09285	26.9
185.13174	425.0
185.15469	299.3
185.25992	16.3
185.48245	12.2
186.08443	31.3
186.8062	32.0
187.07408	213.2
187.11078	81.1
187.1469	1522.3
187.37183	22.1
187.5675	38.0
188.15335	99.5
189.08597	128.8
189.12621	1270.1
189.16379	2292.8
189.47792	17.7
189.6933	27.3
190.01866	21.2
190.16805	52.7
191.10675	297.1
191.14108	939.3
191.17886	654.0
191.21147	125.8
191.54613	14.2
192.15028	215.7
192.18025	344.8
193.12248	497.9
193.15654	806.4
193.1953	762.7
193.42775	39.4
194.00471	37.6
194.19757	172.2
195.04169	32.1
195.06691	171.7
195.11755	258.6
195.13741	1072.0
195.17209	313.2
195.30403	31.3
195.38669	25.2
195.50334	24.0
196.14452	217.4
196.17526	124.2
197.13406	179.4
198.05359	103.2
198.15736	142.3
199.1098	121.6
199.14511	542.8
199.17047	320.3
199.26517	9.2
201.02667	24.1
201.12721	148.5
201.16476	751.1
201.40643	14.4
201.4315	72.4
202.03864	10.0
202.16827	191.0
202.30086	15.3
203.10541	202.0
203.14375	1341.3
203.17796	1194.1
204.1499	34.9
204.18277	90.3
204.69366	63.3
205.12257	296.8
205.15761	2145.0
205.19408	1369.6
205.25938	15.0
205.41185	19.6
205.78333	8.4
207.10695	12.2
207.13599	630.1
207.17291	811.6
207.21182	274.2
207.78198	32.0
207.90935	36.5
208.14438	58.1
208.16064	103.2
208.20802	118.0
208.39508	16.4
209.12997	234.5
209.15201	1964.5
209.18727	377.5
209.53467	71.7
209.76488	39.2
209.92406	11.1
211.14491	295.2
211.16565	163.0
211.19727	22.3
211.92606	16.0
213.12735	211.2
213.1613	827.2
214.12804	53.3
214.1642	200.3
215.14481	189.1
215.18054	834.9
215.23645	24.3
215.32805	8.4
215.68987	8.1
216.105	44.6
216.13832	75.9
216.69292	92.0
217.12256	247.9
217.15779	518.2
217.19455	730.3
217.44325	42.8
217.98401	29.8
218.1615	52.1
218.19476	139.9
219.13432	434.5
219.17508	357.8
219.2115	945.4
219.60651	11.4
220.1418	206.1
221.15048	363.2
221.1884	452.8
221.2233	279.7
221.81447	53.8
222.15834	117.7
222.1917	77.7
222.41843	11.2
223.13225	193.5
223.1675	1446.8
223.2858	7.1
225.16652	244.1
225.18195	236.1
226.15106	45.8
227.14366	57.4
227.17972	498.1
227.19675	259.4
228.14809	132.1
229.15518	65.4
229.19391	898.1
229.25435	10.0
229.54935	18.0
229.67964	7.4
229.99217	23.0
230.16422	98.4
231.13936	166.9
231.17258	624.7
231.20995	644.3
231.27538	7.1
232.17891	49.9
232.21324	86.9
233.01213	6.3
233.15218	385.4
233.18883	255.1
233.22707	696.5
233.43547	25.6
233.60286	13.0
233.63475	17.1
234.19493	52.4
234.23375	68.8
235.12904	247.7
235.17017	373.2
235.20535	390.4
235.24142	531.4
235.28412	30.9
235.31213	12.1
235.71239	9.1
237.09187	32.1
237.15681	329.6
237.18283	575.3
237.22217	222.8
237.37627	8.0
237.5663	18.8
237.74252	15.1
237.84212	8.0
238.18562	51.6
239.12869	57.5
239.17976	244.3
239.23335	92.0
240.15352	118.5
241.16742	102.9
241.19453	530.8
241.25134	131.0
241.3475	26.9
243.1282	46.0
243.17111	367.1
243.20959	1199.8
243.29004	7.3
243.35481	11.1
244.1416	784.1
245.15315	765.8
245.18771	423.9
245.22601	1792.0
245.34984	30.1
245.54596	26.4
245.8403	21.1
246.1588	953.7
246.19783	112.4
246.22797	191.0
246.3481	20.0
247.16817	195.9
247.20663	918.0
247.24388	739.3
247.36011	9.8
247.95496	25.6
248.82642	17.0
248.97025	42.9
249.15019	195.9
249.18295	1104.1
249.2178	492.2
249.25876	739.4
249.30913	16.3
249.43045	24.1
249.65208	110.4
249.78183	37.2
249.89482	32.8
250.09007	7.2
250.22484	143.1
251.08766	105.3
251.19572	600.0
251.2388	79.1
251.48376	73.2
251.6264	25.0
252.19861	125.5
252.41034	19.0
253.1908	76.0
253.27296	24.1
255.1703	155.5
255.21063	1513.0
255.28043	23.1
255.85677	48.8
255.90305	49.0
256.18686	25.2
256.21158	75.5
257.13397	46.0
257.19168	80.2
257.22604	470.8
257.63049	21.6
257.67795	24.8
257.82138	36.5
259.16714	365.0
259.20547	484.5
259.24155	1155.5
259.62231	32.0
259.74353	15.2
259.76715	7.0
259.9812	23.6
260.22647	113.0
260.2662	10.1
260.77701	10.0
261.15945	29.1
261.18298	60.2
261.22177	1552.2
261.25409	800.1
261.29337	80.2
261.74942	51.0
261.76923	9.4
262.11646	139.6
262.22507	272.2
262.25366	171.7
263.16449	315.0
263.2001	492.5
263.23434	1527.1
263.27185	146.4
263.3497	8.0
263.58795	6.4
264.13474	8.1
264.19601	89.6
264.23749	246.0
264.28174	45.1
264.9491	33.3
265.05737	51.7
265.21634	2145.5
265.27921	136.1
265.32217	10.3
265.44907	83.5
265.53268	36.2
266.09183	10.1
266.1962	91.0
266.21884	104.0
267.20261	178.1
267.22913	245.0
267.32626	27.2
267.5708	15.4
269.18634	410.1
269.21979	475.7
270.02994	7.6
270.22638	53.0
270.53683	57.0
271.15146	55.7
271.20367	493.0
271.24301	815.0
271.31543	14.1
271.60831	13.8
272.095	41.4
272.21307	50.8
272.57709	55.0
273.18228	160.8
273.2211	1329.0
273.2562	1884.5
273.53674	31.9
273.75766	7.6
273.95099	9.2
274.19391	195.5
274.21786	161.6
274.26425	192.5
275.19958	1244.5
275.2366	542.8
275.27036	151.3
275.91763	50.9
276.20309	166.6
276.23407	58.0
276.27072	50.7
276.53522	25.1
277.17242	112.1
277.21579	2061.8
277.25354	476.2
277.63553	44.0
278.03455	21.0
278.1337	44.5
278.18106	24.3
278.21829	107.0
279.23154	5625.4
279.4559	32.9
279.55673	10.0
279.60452	25.8
279.65567	26.3
279.70618	27.6
279.7778	21.4
279.85925	15.0
279.87753	34.5
279.99124	19.3
280.11526	22.2
280.23822	263.1
280.26877	109.8
280.78159	50.1
281.12308	10.0
281.16974	33.4
281.20648	94.1
281.2431	276.9
282.20453	130.6
282.24374	85.0
282.85886	6.4
283.07419	10.5
283.13501	168.6
283.16345	121.0
283.20557	637.5
283.23883	770.6
283.32364	7.4
283.44849	10.0
283.94052	31.3
285.21979	567.6
285.24762	367.1
285.37238	16.5
285.64297	43.2
285.82437	13.6
286.11279	18.1
286.26691	13.1
287.20026	571.1
287.23428	1332.2
287.26971	321.2
287.62064	7.1
287.64423	17.2
287.99231	37.2
288.27023	45.6
289.21426	2676.6
289.25092	1008.5
289.4104	12.1
289.83185	95.3
290.06351	88.7
290.22086	197.8
290.25644	47.3
291.08112	26.9
291.19931	200.3
291.23114	7682.4
291.39566	28.0
291.53165	23.2
291.6391	28.0
291.66779	22.3
291.68762	6.1
291.75211	20.4
291.88278	21.3
291.92422	36.2
292.0015	20.4
292.11441	45.9
292.23444	592.0
292.30502	11.0
292.34625	10.0
292.48895	24.0
293.13214	43.1
293.21213	2198.7
293.24448	1375.1
293.50687	18.0
293.68579	53.6
293.72156	6.2
293.78775	18.5
293.83463	28.2
294.12021	117.9
294.31583	255.4
294.384	10.0
294.4549	28.0
295.22571	689.1
295.24234	500.1
295.3183	1018.8
296.22537	196.0
296.32144	115.9
296.922	45.1
297.03113	121.9
297.07913	12.7
297.22107	234.2
297.25674	410.8
298.259	79.6
298.41876	41.9
299.23483	820.5
299.2739	316.2
299.33234	5.1
300.14517	12.0
300.2366	441.4
301.1687	15.2
301.21637	7774.9
301.24915	2389.6
301.35132	15.0
301.37546	24.5
301.40567	42.3
301.45999	6.1
301.48419	28.9
301.57568	41.8
301.77414	52.1
301.83698	21.2
301.98178	17.4
302.21945	674.4
302.25003	351.2
302.31195	9.0
302.35428	32.1
302.44717	14.3
302.83429	26.3
303.23077	1293.8
303.29675	221.1
303.6315	28.0
303.67697	17.4
304.23169	23.2
305.21091	403.6
305.24673	2549.3
305.31805	118.3
305.74341	80.3
305.84732	24.3
305.96957	51.3
306.13928	13.3
306.24869	228.2
306.30316	27.3
307.15018	43.6
307.22827	1207.2
307.26068	1186.0
307.69894	27.2
308.23141	291.3
308.49246	15.0
308.52908	90.0
309.24271	5497.5
310.24686	382.3
310.31531	10.1
310.63394	15.0
311.2388	302.3
311.27765	181.1
311.35208	6.0
312.32666	137.0
312.52499	62.8
313.25729	263.1
313.32962	819.6
313.43512	13.0
314.25278	58.5
314.33853	14.2
315.14291	41.4
315.2327	2016.4
315.267	1501.7
315.46921	33.8
315.53806	14.2
316.23499	339.8
316.26611	418.5
317.24765	2702.3
317.31342	27.0
317.43103	19.0
317.56018	27.1
317.68536	59.0
317.91727	58.0
317.9704	21.1
318.00348	20.6
318.10684	28.0
318.25073	236.7
319.22577	9977.0
319.26099	3375.4
319.3425	49.1
319.44305	58.8
319.52567	15.2
319.59756	47.4
319.78555	47.6
319.8082	32.0
319.87601	24.6
319.91553	20.7
320.06558	10.9
320.11429	29.8
320.22849	781.1
320.26385	416.8
320.29819	118.8
320.4238	17.5
320.63031	10.5
320.72342	14.1
321.20248	59.2
321.24142	1052.1
321.27713	212.6
321.31061	33.4
321.40274	22.8
321.84628	52.0
322.12	19.5
322.24118	141.8
322.30099	8.0
323.10062	21.4
323.21414	166.3
323.2381	154.1
324.27145	128.6
325.2532	821.1
326.26837	54.6
327.23981	18.6
327.26672	192.7
327.30856	24.0
329.24725	1130.2
329.27887	559.2
329.31561	192.1
329.47839	24.9
329.64136	32.3
329.67212	14.4
330.25879	94.3
330.32016	120.7
331.26175	763.1
331.55026	6.2
331.9039	14.8
332.26776	134.4
332.30493	15.1
333.24548	828.1
333.27753	1592.0
333.77026	23.0
334.24255	292.3
334.27921	332.0
334.8829	13.1
335.25912	1377.6
335.97186	32.0
336.25922	110.1
336.29156	130.0
337.23706	3106.0
337.46509	25.0
337.59924	35.0
337.81732	27.2
337.89734	38.0
338.20013	15.0
338.24326	201.5
338.34085	26.1
338.73761	18.6
339.01285	30.0
339.12061	262.5
339.15457	70.2
339.21457	9.4
339.26364	39.9
339.30365	52.1
339.32666	14.0
339.57489	22.3
340.1178	112.3
340.26904	23.1
341.0896	66.4
341.2334	479.4
341.27698	47.0
341.51065	17.7
341.63672	16.0
343.13739	78.3
343.26141	1669.6
343.33334	237.8
343.53159	53.2
343.79987	23.8
343.98685	40.3
344.27686	14.0
345.10367	16.0
345.27536	366.2
345.31201	65.5
347.25821	662.0
347.28955	522.0
347.32956	310.1
347.38132	11.3
347.56308	28.4
347.67322	35.6
348.26263	89.4
348.33539	44.1
349.26837	138.0
349.3031	180.1
351.25385	562.3
351.29639	187.2
351.36099	41.9
352.2464	35.1
352.30753	37.0
352.56714	9.4
353.31784	637.0
353.41565	11.0
354.28522	32.8
354.31934	36.5
355.25009	566.2
355.49777	14.5
356.16675	49.0
356.25143	84.3
356.80396	63.9
357.08615	10.1
357.27649	224.0
357.3103	64.2
357.34763	108.5
357.73044	25.6
357.81827	13.2
357.85257	22.4
358.79019	24.6
359.33014	66.2
361.27457	151.4
363.32794	611.2
364.33804	15.0
365.24365	94.8
365.2717	423.0
367.33041	253.7
367.7045	26.0
368.33798	105.4
369.31219	243.3
369.35208	80.9
371.29044	252.1
371.33026	1461.1
371.41333	9.2
371.57565	14.0
372.23398	62.3
372.27985	36.4
372.33615	339.9
373.51883	25.2
375.30093	266.5
375.36008	41.3
376.26221	53.0
376.31873	128.0
377.31912	729.4
377.40378	23.3
378.09628	9.0
378.22873	73.3
378.30966	77.2
379.28281	135.4
379.81918	11.2
380.17615	90.9
383.20178	61.0
383.28351	22.1
384.33087	60.2
385.30621	271.0
385.34592	1330.9
385.69809	58.7
385.7327	10.1
385.94333	19.2
386.31107	56.5
386.34366	148.1
386.54474	35.5
387.32239	1101.1
387.35248	451.7
387.4863	27.5
387.64682	15.8
387.7627	21.3
388.17377	11.4
388.39279	67.0
388.8461	48.8
388.9137	28.1
389.27869	72.6
389.34143	10420.1
389.48862	32.5
389.56577	43.3
389.70309	41.0
389.80603	13.0
389.8335	44.0
390.21902	108.4
390.26398	39.4
390.34286	1155.1
390.43109	10.1
390.49295	33.2
390.56525	7.2
390.72662	25.0
391.02914	27.4
391.35257	65.0
392.28958	71.1
392.30957	50.0
392.74109	38.1
392.81519	44.3
393.29108	155.9
393.75259	147.0
394.30927	6.1
395.25818	77.5
395.3306	4095.1
395.44388	227.3
395.50531	15.0
395.55069	26.0
395.68442	9.0
396.15512	20.3
396.27856	46.4
396.33441	523.8
396.38364	64.0
396.58182	28.2
397.31192	18.1
399.08841	13.2
399.32004	107.4
401.34375	110.2
403.05844	52.7
403.35562	6971.3
403.52606	45.0
403.65829	7.0
404.0372	16.8
404.19064	73.6
404.36111	359.9
404.4277	10.0
404.69232	5.0
405.09235	14.0
405.34155	300.1
405.3699	351.3
405.59122	19.1
406.37296	49.5
406.68286	23.9
407.35327	531.9
407.81445	50.5
408.03735	17.0
411.01419	16.1
413.34119	23470.9
413.50705	21.5
413.57153	71.1
413.62094	39.6
413.66394	83.1
413.7197	44.9
413.76108	12.1
413.7941	16.3
413.88156	49.0
413.95038	65.8
414.03113	27.6
414.13727	89.5
414.27075	16.1
414.30981	112.1
414.34521	3435.5
414.49234	19.6
414.55392	30.0
414.58472	32.3
414.61752	68.0
414.66113	34.9
414.73816	40.5
414.95111	59.1
414.99329	23.0
415.08551	49.2
415.26974	155.0
415.32968	72.0
415.43942	12.1
415.58124	6.0
417.2847	73.1
417.37305	353.7
417.66098	31.6
417.87067	24.9
420.26013	105.8
420.30173	16.4
421.36676	551.3
421.56281	65.1
422.30667	71.6
422.36987	89.1
425.93948	43.4
426.35544	36.0
429.13141	111.0
431.15692	42.2
431.35065	17161.3
431.48318	23.6
431.52356	25.0
431.58395	14.0
431.62238	18.6
431.65637	67.0
431.70294	109.3
431.72742	64.3
431.80222	34.8
431.83167	34.2
431.87662	12.8
431.94864	69.8
431.98767	46.7
432.07016	53.9
432.17712	49.0
432.24228	43.2
432.35623	1440.9
432.52365	34.0
432.63211	53.0
433.50082	29.2
434.44278	14.7
435.29666	75.1
443.17657	17.1
449.22247	29.8
449.36188	5580.6
449.45065	26.1
449.4935	21.3
449.6571	31.5
449.70135	43.1
449.82761	23.3
449.92639	53.6
449.99875	56.4
450.16	48.5
450.18182	100.6
450.22675	91.4
450.25479	56.0
450.30682	60.6
450.36533	774.0
451.45337	25.2
453.20267	79.5
459.94147	13.4
464.40646	16.0
464.44315	8.1
467.01059	14.4
467.22003	201.0
467.31427	9613.0
467.50916	30.5
467.58191	7.1
467.6496	55.0
467.67758	42.6
467.70471	73.6
467.77765	34.2
467.81506	51.0
467.88275	46.0
467.93729	82.3
467.98053	11.1
468.08963	12.4
468.24509	65.1
468.31839	1224.1
468.54691	87.2
468.65234	24.9
468.87753	34.2
468.96216	23.3
469.72403	6.0
479.33295	11.2
500.7381	72.4
503.59979	7.0
517.00769	24.3
531.37	65.6
585.97589	9.1
614.86902	49.2
616.69086	65.0
616.77643	7.2
618.5141	27.8
661.96313	60.1
682.6947	61.9
691.11792	22.0
691.29694	20.9
699.9068	49.6
759.41284	33.7
789.22418	18.2
806.60205	91.6
827.87372	39.0
828.69049	85.2
836.09857	39.1
841.1842	12.4
867.76581	33.8
885.59717	6.3
892.87915	12.4
904.72247	14.1
910.25397	19.1
929.3031	31.1
947.02515	8.1
951.1778	21.4
998.14838	66.5
1000.35449	27.0
1083.14575	77.4
1083.21924	5.1
1102.20935	14.0
1117.61902	15.8
1138.71277	28.1
1178.78076	52.4
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009I9L
PEPMASS=467.372742
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 32.0622; sirius atomic difference: 2C, 8H; buddy atomic difference: 2C, 8H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009I9L
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009I9L
SCANS=2420
ADDUCT=[M+H]+
EXACTMASS=466.365441699219
FORMULA=N/A
SPLASH=splash10-02ai-3987800000-a734dc7727cd1c1b78f2
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
41.03779	206.0
43.0544	97.5
52.42491	17.1
55.05412	312.0
55.08333	7.1
55.41228	38.1
57.06973	555.9
57.18656	7.0
57.19971	44.4
58.04657	27.4
67.05457	745.2
67.09122	6.0
69.07074	991.8
69.44114	17.6
71.08322	113.2
71.50005	17.1
73.04598	93.2
78.1673	7.1
79.054	551.8
79.08929	23.6
81.07017	1203.2
81.106	31.3
81.81855	7.6
82.07354	127.0
83.0853	642.7
85.02745	58.9
85.06587	47.3
85.09987	130.1
85.29601	11.0
85.38722	36.4
89.06164	122.4
91.05293	96.5
91.0726	9.6
93.07016	266.6
93.11063	5.0
94.07169	13.4
95.08457	658.4
95.7504	27.0
96.08439	55.9
96.36389	20.0
97.06461	324.5
97.10055	521.8
97.15408	33.1
97.75486	11.0
99.04156	46.4
99.08058	492.4
99.11638	224.6
99.1414	25.2
99.57103	24.2
103.03838	236.3
103.45172	64.9
104.10741	102.4
105.0704	285.8
107.08563	580.2
107.13628	7.1
109.06518	112.9
109.10101	1026.0
109.15419	15.4
109.47054	33.2
110.10217	125.8
110.1666	23.3
111.04516	200.6
111.08128	93.0
111.1184	196.0
111.15431	12.1
111.40377	32.1
111.88641	13.2
113.0855	37.6
113.99287	23.0
117.06926	108.3
117.52508	9.8
119.08452	325.7
120.95772	15.4
121.06432	416.9
121.10176	718.3
121.14377	15.1
122.17173	11.1
123.07935	140.5
123.11652	790.1
123.14951	13.3
125.0608	157.0
125.09477	251.6
125.12978	158.6
127.11011	468.0
127.14061	32.3
131.06799	184.4
131.08444	198.4
131.10681	148.7
133.10286	527.4
135.08066	84.8
135.11549	712.8
135.16379	11.3
136.08095	124.0
137.09653	53.1
137.133	359.7
137.16656	21.1
139.11127	15.1
140.70724	16.2
141.01808	193.4
141.06755	39.1
141.08972	183.7
141.12717	171.1
143.08676	105.2
145.09592	205.0
147.07672	21.0
147.11613	497.2
147.1653	13.0
147.25391	10.2
147.37582	25.5
149.09573	122.2
149.13068	193.5
149.16325	12.1
150.13358	38.6
151.11237	639.4
151.14748	135.1
151.3378	53.5
151.44844	18.2
151.53833	10.1
151.63252	25.5
153.12474	49.9
155.10609	290.8
155.14053	46.1
157.08385	269.8
157.11182	20.5
159.11539	74.5
161.09543	13.8
161.13072	222.4
163.10895	327.0
163.14572	174.9
165.1254	222.9
165.16238	220.3
167.10497	382.2
167.13593	85.6
168.10809	93.6
169.09816	112.3
169.1226	301.8
169.1566	41.7
169.67976	14.1
171.10873	337.0
173.09877	53.0
173.1317	203.2
175.10481	40.7
175.1461	207.4
177.12346	121.7
177.1577	46.0
177.72438	10.1
179.14232	598.2
181.09534	98.1
181.1165	124.3
181.15759	310.0
181.19817	10.0
182.94864	33.4
183.13705	66.2
183.16713	150.6
184.07748	134.4
184.12622	7.0
185.06871	58.6
185.12854	127.1
185.17989	6.1
186.10092	13.0
187.10713	104.0
187.14537	241.5
187.20148	5.1
188.07848	52.8
188.10918	213.3
189.12161	152.3
189.16364	475.5
190.09117	42.9
190.16507	110.0
190.19666	13.2
191.10851	12.5
191.14302	494.4
191.17274	119.0
191.89848	10.5
193.15643	162.8
193.18935	68.8
195.11511	87.0
195.13759	139.1
195.17433	129.3
196.13866	72.0
196.44839	37.1
197.13074	154.5
197.17036	13.1
199.14467	210.8
199.47215	8.0
201.1266	72.2
201.16063	246.1
202.16673	41.4
203.10928	40.7
203.14153	405.0
203.17227	261.3
203.21744	7.0
203.65887	32.9
204.98111	8.0
205.15726	74.8
206.19861	64.2
207.17293	328.6
207.21201	132.3
209.15521	262.0
210.14647	19.3
211.14867	42.4
213.12624	32.0
213.16187	222.4
213.20332	11.1
215.13936	189.0
217.15764	181.0
217.18831	152.5
219.17351	391.9
219.20857	244.7
220.35501	16.4
220.97701	5.3
221.14682	66.4
221.18173	17.3
221.21794	44.4
222.04317	60.2
222.19673	52.3
223.1331	223.8
223.16849	316.2
225.16219	41.2
225.22139	188.4
227.17474	27.0
229.16096	99.5
230.19482	74.0
230.62151	105.7
231.1369	216.2
231.17569	37.1
231.21021	367.2
232.13602	36.8
233.189	340.3
234.18932	105.6
235.11697	74.4
235.16811	364.4
235.20395	106.2
235.24896	73.0
236.16779	18.0
236.20439	49.3
237.18329	341.5
239.10126	82.9
239.12231	22.2
241.16399	27.6
241.50932	52.0
243.13454	57.1
243.20592	94.4
244.13925	243.3
244.96259	31.6
245.14671	152.2
245.18729	12.0
245.2211	119.8
246.15717	189.5
246.18993	85.1
247.1631	23.3
247.20117	261.0
247.24152	115.0
249.16776	142.4
249.18504	84.7
251.19545	166.2
253.19247	258.6
255.16426	53.2
255.21147	61.5
257.19159	177.6
257.21472	82.0
259.16904	82.1
259.20065	224.5
259.23715	163.4
259.30014	6.4
261.09799	121.1
261.1322	9.1
261.21991	346.5
261.25168	98.2
262.15567	120.1
262.22418	119.4
263.19501	69.2
263.22693	112.3
263.50427	12.3
265.2171	346.1
267.20282	26.1
268.21799	66.7
269.22687	235.3
269.27533	9.1
271.20184	62.0
273.181	133.2
273.21997	93.7
273.2543	312.1
273.31323	11.0
273.57086	27.0
275.23355	156.5
275.26886	227.4
275.31778	13.0
275.48645	36.4
276.23724	107.6
276.86072	54.0
276.9433	8.6
277.2092	304.5
277.25485	32.0
277.27747	13.2
277.30637	11.2
277.37585	25.4
278.28735	15.0
279.22943	661.7
279.26297	121.2
279.5116	24.1
279.56787	15.4
281.2413	57.0
283.20511	130.5
284.45853	80.7
285.22211	385.0
285.30856	5.0
286.17633	42.2
287.19812	116.3
287.23352	166.6
287.27057	284.0
287.77542	27.3
288.13022	130.1
289.21133	445.0
289.28534	86.4
290.2197	152.4
291.23273	247.1
291.26715	527.5
291.34265	10.2
291.95508	15.0
292.2879	14.0
293.2171	399.1
293.24707	549.1
294.2843	158.4
294.33075	13.0
295.22162	154.9
295.31262	86.0
296.22797	95.2
297.21497	154.1
297.53778	84.8
297.69327	32.5
298.21597	15.8
299.23639	328.8
300.20682	19.8
301.21326	137.4
301.25223	414.4
301.27728	298.2
301.33441	11.0
301.61819	11.1
302.08347	35.2
302.16202	43.1
303.14691	30.7
303.22894	686.0
303.3002	108.1
303.79636	6.0
305.21014	165.2
305.24286	215.0
305.28244	127.7
306.25159	136.4
307.26031	767.1
307.80215	16.9
308.73206	55.3
309.23898	437.4
309.30722	15.1
311.19934	44.0
311.2666	41.2
311.37344	31.9
312.80042	33.9
313.24539	320.4
313.32721	130.2
315.22922	356.7
315.26715	600.9
315.94101	10.1
317.24512	547.7
318.54654	24.2
318.93362	20.1
319.06406	7.0
319.22772	649.4
319.25745	374.1
319.55222	11.4
321.23816	36.5
321.2796	156.6
321.32977	12.1
321.60458	58.1
321.9751	70.2
323.20825	38.9
325.2453	73.8
325.28641	110.8
329.24069	183.9
329.27777	411.2
329.36511	7.0
330.27383	9.4
331.26215	1881.9
331.90622	32.0
332.26938	206.1
333.23154	58.0
333.27747	425.8
334.97977	10.1
337.2417	283.6
339.2908	47.8
340.38846	35.3
343.25375	48.9
343.27939	11.1
343.34116	17.4
345.28229	381.3
345.46637	23.5
346.25806	141.3
347.25082	27.8
347.29611	113.7
349.27072	374.7
350.13693	50.8
350.27969	64.1
350.30103	16.1
351.25162	70.7
353.31323	67.6
356.25174	17.7
357.17404	48.2
357.34854	200.0
359.35733	142.6
359.43109	10.2
361.27219	68.7
363.2851	44.0
365.27191	112.5
367.28305	115.8
367.33322	160.0
368.24649	19.3
369.27521	34.0
369.31512	55.2
371.28925	45.0
371.33118	184.7
372.32431	196.1
375.33041	78.2
375.55649	20.0
377.3187	269.8
377.39856	11.1
383.31998	98.1
383.36591	10.2
385.34351	384.8
386.35269	13.7
387.36938	58.1
389.33847	1436.5
389.41678	5.0
389.48547	47.4
390.09641	43.0
390.34723	102.4
393.03549	61.7
395.25113	42.5
395.32837	348.0
396.32928	53.3
399.23944	35.6
401.35846	12.1
403.25922	31.5
403.31509	61.9
403.35605	2558.1
403.46518	10.2
403.63678	50.9
403.72653	64.8
403.83798	13.2
404.14307	50.0
404.35886	177.2
404.40887	24.8
404.62634	30.7
404.70084	14.1
405.37137	57.0
405.45187	259.6
405.5097	29.1
406.95135	25.2
407.35275	121.8
408.17004	28.8
408.36087	22.2
410.68503	24.3
413.08157	28.4
413.34052	3566.3
413.43243	22.1
413.68564	13.2
413.79272	27.7
413.87115	83.6
414.34061	295.6
416.91864	19.0
417.37625	30.7
421.36273	266.9
427.59625	26.6
427.74585	43.8
431.34998	3726.3
431.44901	12.1
431.67877	31.2
431.94037	9.0
432.02798	34.9
432.08453	61.0
432.35522	233.2
432.43781	12.1
433.06406	40.1
434.35855	50.1
448.85538	16.1
449.24454	246.1
449.30533	69.2
449.35965	1650.5
450.01242	5.2
450.08322	55.2
450.20602	45.1
450.36597	278.0
451.25455	33.8
459.88046	55.1
464.81329	67.3
467.05103	32.0
467.10309	76.2
467.14105	33.0
467.1951	51.5
467.31165	4186.1
467.69095	60.8
467.91553	20.2
468.07376	20.0
468.25583	74.6
468.31552	338.2
468.55453	15.5
468.99789	10.1
471.64655	23.1
478.3389	27.1
480.23459	35.0
503.37076	48.9
527.3277	26.8
631.13318	50.5
722.12836	31.4
750.58679	13.0
824.07123	7.2
1077.3877	38.3
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009I9M
PEPMASS=467.373726
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 32.0632) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009I9M
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009I9M
SCANS=2421
ADDUCT=[M+H]+
EXACTMASS=466.366425891113
FORMULA=N/A
SPLASH=splash10-02aj-5978800000-c85ee1b646193c0e627c
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
41.03874	71.5
43.05458	782.8
43.08397	8.6
43.1036	12.5
44.04943	76.3
46.06603	12.2
55.05348	237.5
55.36083	62.3
57.06927	1131.7
59.04889	95.9
61.02872	229.6
67.05396	466.1
67.08455	7.3
67.14276	34.2
67.23062	16.0
69.0695	782.5
70.07297	141.6
70.83629	44.5
71.08553	2218.3
71.13799	5.0
71.19365	59.0
71.28	31.9
71.30238	53.3
71.54339	10.3
72.08941	72.9
73.06366	191.3
79.05417	241.7
81.06988	2766.9
81.10291	34.1
81.17464	12.1
81.49141	34.1
83.05026	203.2
83.08591	1005.3
83.1142	29.1
84.08702	244.3
84.12101	7.1
85.02747	241.9
85.06597	497.1
85.10138	268.1
85.38557	14.0
85.79742	48.2
86.06831	52.1
86.09541	25.5
91.05517	35.1
93.03146	79.3
93.06991	440.2
95.08582	2117.2
95.1384	6.1
95.24358	16.0
95.30125	25.0
95.49212	23.6
95.67476	25.8
96.08942	93.8
97.06389	850.1
97.10168	661.1
97.14391	5.1
99.0807	3181.3
99.38493	31.4
99.71535	17.4
100.08236	62.5
101.06116	109.5
105.06924	673.2
105.12316	12.2
107.08515	532.6
108.0881	15.0
109.06284	57.3
109.10088	1255.1
109.32448	54.1
110.10046	34.1
111.04141	205.8
111.08063	386.0
111.11507	260.3
111.38486	60.1
111.63823	21.2
113.05855	125.4
113.09483	182.4
114.15086	15.6
115.0771	256.6
117.06874	416.9
117.08951	193.2
119.08428	429.9
119.2623	36.6
121.1006	741.7
121.16229	10.1
122.10625	31.1
123.08178	399.8
123.11668	1686.8
124.08508	15.1
124.12072	115.4
125.05918	180.5
125.09431	116.0
125.13528	77.4
125.52664	60.3
127.07091	150.7
127.11183	447.3
127.14462	16.0
127.58432	46.4
128.60211	60.8
129.09032	198.2
129.13257	6.0
131.08504	400.8
131.74593	21.6
133.06673	141.0
133.10107	740.1
133.33534	58.0
135.07805	280.8
135.11703	628.4
135.45995	13.0
135.70695	8.0
136.59966	29.0
137.13226	1354.5
138.134	209.6
139.07382	219.5
139.11165	120.1
141.09138	94.2
141.12732	1838.4
141.19841	31.3
141.55367	61.8
142.13065	65.4
143.08411	257.6
143.8893	68.0
145.1002	644.3
146.07835	19.0
147.08279	80.0
147.1156	636.2
147.24915	18.2
148.12119	145.3
149.09412	169.3
149.13087	483.9
149.17374	16.8
149.40491	12.1
151.1127	1001.8
151.14801	347.4
151.19153	7.0
151.68767	33.6
152.84526	13.7
153.08679	190.4
153.12668	568.7
155.10721	34.0
155.14204	331.2
155.56259	56.0
155.99739	43.8
157.08466	412.0
157.27614	18.0
159.11992	342.9
159.17738	16.2
159.70537	17.2
161.09178	80.4
161.13142	527.6
161.38544	15.6
162.13394	162.3
162.17422	8.9
163.11113	345.1
163.14711	361.8
163.18997	9.5
164.11679	69.7
165.127	223.3
167.10677	280.0
167.14262	700.8
168.09804	81.3
169.12315	885.1
169.38942	25.3
171.10272	125.7
171.1366	68.2
172.12961	31.2
173.13062	297.0
174.10109	174.2
174.15211	10.1
174.18832	81.7
175.11253	131.1
175.14763	701.8
177.10976	32.9
177.12663	181.6
177.16251	469.8
177.60748	19.1
177.8243	18.3
178.16803	100.1
179.1431	313.8
179.1758	306.6
179.23199	11.0
181.12057	248.5
183.11873	102.0
183.13837	211.9
184.07101	611.3
185.13316	367.4
185.19534	12.7
187.11171	165.0
187.14812	1068.8
187.28197	37.1
187.38655	40.0
188.14717	171.7
189.1185	17.0
189.16396	762.0
189.21663	27.1
189.32115	14.3
189.39598	17.1
191.10356	29.6
191.14355	375.4
191.17902	399.4
191.44505	18.4
191.48354	27.5
193.11908	102.0
193.15996	258.2
193.19241	154.3
194.12967	31.1
195.13875	139.0
195.84869	12.2
196.69244	40.7
197.13356	153.0
199.14511	200.2
201.13013	22.3
201.16374	517.3
201.3716	41.7
203.14436	46.3
203.17938	854.6
203.22668	17.0
205.15935	281.9
205.1964	266.2
206.12831	104.4
207.13847	103.9
207.16875	170.9
207.20944	265.6
208.21306	222.4
208.26961	14.0
208.28021	9.0
209.14938	149.2
209.32486	20.1
211.14911	444.8
211.20378	76.5
213.12868	42.2
213.16026	167.0
213.17213	112.3
213.23801	25.2
214.7532	21.3
215.13896	51.9
215.17972	475.8
215.62042	12.0
216.14311	166.5
216.18414	6.4
217.19745	180.8
218.11829	62.8
218.16608	112.1
218.19678	9.0
219.175	294.0
219.57545	18.0
221.15454	399.3
223.14738	247.5
223.16866	793.9
223.20528	105.5
223.40044	29.0
225.16185	407.4
225.21449	52.8
226.34122	34.0
227.18056	80.0
227.35904	9.8
229.15886	115.2
229.19772	266.1
231.1402	72.9
231.173	52.7
231.20972	178.3
232.20917	149.7
233.15337	153.9
233.18576	173.0
233.224	73.7
234.22563	69.5
235.14761	95.6
235.1705	404.3
235.20221	148.8
237.18451	319.7
237.23059	15.3
239.16293	90.1
239.18996	70.1
239.23166	47.1
240.79515	35.7
241.19572	179.7
241.60498	21.4
243.1705	72.2
243.21188	527.7
245.14095	129.9
245.1907	210.7
245.22636	229.2
246.20023	28.0
247.16719	156.0
247.20552	295.1
247.23785	103.0
249.18607	77.3
249.22227	45.2
249.25044	68.9
249.27126	14.1
251.01189	41.4
251.17206	127.3
251.19894	363.7
251.25302	17.5
252.1994	73.9
253.19373	82.7
255.17322	88.5
255.21089	869.1
255.49719	29.2
257.1926	284.4
257.25092	16.2
257.7197	18.0
258.16321	21.0
259.1676	316.4
259.20242	203.3
259.23962	508.1
260.20255	51.3
261.18338	214.5
261.22021	314.0
261.25186	90.9
261.53555	19.0
262.21875	137.9
262.26062	110.1
263.17944	68.5
263.20087	747.9
263.52457	17.0
264.02728	18.2
264.45795	41.6
265.21115	345.5
265.96896	30.4
269.21417	141.0
270.19949	54.3
271.24045	611.0
271.29944	17.0
271.57315	32.8
272.24121	34.6
273.21979	184.4
273.2572	125.9
273.66382	50.2
273.95233	46.2
275.19968	681.0
275.23065	199.2
275.26215	39.9
275.83551	27.1
276.20145	177.0
276.23904	275.8
276.28696	22.0
277.21512	740.7
277.25287	328.0
277.45148	112.0
279.18475	62.2
279.233	1002.2
279.75494	29.6
280.18707	72.7
280.23734	28.5
280.65668	33.3
281.22592	615.5
282.67047	25.0
283.21188	88.1
283.24353	91.0
285.17511	69.0
285.2196	139.2
285.25836	117.4
285.30063	13.3
286.09766	39.0
286.96622	21.2
287.23611	335.3
288.79236	17.1
289.21994	101.4
289.25586	264.2
291.18851	61.7
291.23318	545.9
291.26978	83.2
293.17911	10.0
293.21091	312.5
293.2486	534.9
295.22028	195.3
295.24469	223.6
296.22446	20.0
297.25333	824.5
297.76395	18.5
297.79407	57.9
298.17825	48.4
299.23804	1042.9
299.86813	54.6
301.21439	365.7
301.24966	657.4
301.29443	112.8
301.34296	5.0
301.52625	21.3
302.63885	64.2
303.23129	448.8
303.26752	257.6
305.2099	132.6
305.24576	1857.2
305.93835	46.0
306.21576	120.4
306.25531	292.0
307.21216	128.8
307.24072	120.3
307.26306	355.6
307.2999	107.1
308.26572	177.3
309.2406	250.8
310.14227	24.5
310.16779	23.1
311.19684	123.4
311.23499	143.1
311.26996	91.8
312.03729	45.2
313.25235	178.1
313.28253	244.0
314.13098	17.1
315.23059	363.3
315.26871	1969.8
315.34021	20.1
315.52628	9.6
315.56659	10.1
316.10022	24.3
316.27414	127.4
317.15845	50.8
317.24777	5718.7
317.41855	16.0
317.48544	22.5
317.52969	16.0
317.56055	37.4
318.2529	500.0
318.78928	30.6
319.00043	22.1
319.22726	93.6
319.26163	704.8
319.29272	222.0
321.24609	23.2
321.28143	122.6
321.62161	16.0
323.21918	40.0
323.24786	152.8
325.25046	344.1
327.28296	117.0
329.24823	335.7
329.2785	314.2
330.24359	5.5
331.26294	545.3
332.26617	31.6
333.27756	1193.8
333.59201	47.2
334.09769	136.5
334.164	31.0
334.24176	130.1
334.27936	168.9
335.23288	54.2
335.27045	68.7
337.23132	243.5
338.16772	44.3
339.26627	166.5
339.29391	175.4
339.60443	22.6
343.23093	88.2
343.26294	62.8
343.66418	17.0
344.26401	33.1
344.30817	78.4
345.20206	98.0
347.22223	39.2
347.25684	354.8
347.29565	452.3
347.87381	16.0
348.29559	15.5
349.2724	259.6
349.31189	142.4
350.29733	10.1
351.16348	47.0
351.30344	187.7
351.46988	15.3
353.01123	133.3
353.85336	15.0
355.26129	68.0
357.14505	28.2
357.27313	203.3
359.29776	66.9
359.33554	33.8
361.17352	40.0
361.24509	28.0
361.31384	67.7
361.77347	14.0
362.25641	15.1
362.30942	34.0
365.20117	18.2
367.30258	70.0
367.34219	27.3
368.34412	134.4
369.31412	324.1
369.3566	166.4
370.276	190.2
371.29257	170.8
371.32965	300.3
371.60895	83.0
373.21323	58.5
375.32361	149.4
377.31821	327.6
377.60416	7.3
379.29718	57.0
382.27853	123.8
385.34549	664.1
385.79269	33.1
385.88834	39.0
386.30817	72.3
387.32553	656.3
387.50461	45.9
387.92694	18.4
388.32452	226.3
388.4136	12.2
388.5708	41.5
389.28412	29.0
389.34	778.5
389.55756	39.6
389.89499	8.2
390.24527	44.4
390.30722	65.5
390.34143	38.0
390.36322	10.1
395.27121	111.2
395.32968	2054.8
395.40588	14.6
395.62903	56.0
395.70422	50.8
395.76041	17.0
396.08563	19.1
396.33618	149.3
401.25275	77.3
403.04138	22.7
403.24881	56.9
403.31143	143.2
403.35648	1833.6
404.04874	14.4
404.25253	9.2
404.35294	116.6
404.38351	32.4
404.51123	19.1
405.33578	259.3
405.36948	168.1
405.47702	24.0
405.71515	21.2
406.33664	19.1
407.26666	106.4
407.35931	66.8
409.32803	108.3
413.23636	86.3
413.34094	10399.2
413.46838	82.2
413.51523	23.2
413.57349	20.6
413.7338	45.8
413.77505	13.0
413.91315	42.6
414.03784	60.8
414.08835	17.0
414.19958	8.0
414.30365	93.8
414.34177	727.2
414.99075	22.8
415.25577	29.8
415.31903	280.1
415.47824	53.0
416.80109	9.1
417.2757	80.1
417.31992	43.2
418.33478	62.6
420.3656	48.0
421.07932	37.3
421.36682	285.5
421.42966	15.1
422.07886	27.0
426.2114	47.2
427.00256	57.3
429.05151	7.0
430.28415	27.0
430.32956	69.6
431.17108	179.6
431.27298	40.3
431.35077	9154.3
431.60757	62.5
431.64697	27.2
431.69171	27.5
431.80789	29.8
431.90082	21.1
431.96265	14.1
432.05365	80.3
432.31366	65.4
432.35522	834.0
432.55231	25.9
433.32962	83.0
435.20624	64.7
435.23962	31.0
435.29901	105.1
435.3432	352.8
435.3985	51.5
437.22089	58.7
449.06696	36.0
449.27405	62.4
449.32886	418.9
449.36041	1519.2
449.59766	13.1
449.67722	25.4
449.84839	16.0
450.23572	20.0
450.36115	227.4
458.96631	24.7
460.68906	36.4
467.02832	189.0
467.09277	24.0
467.18805	55.5
467.27548	163.1
467.31415	266.1
467.38452	231.8
467.65662	32.0
467.71942	77.2
468.10043	38.2
468.16061	29.0
468.29837	197.3
468.40753	630.1
483.21902	53.3
490.03055	42.9
504.14615	35.1
529.08234	16.2
663.25403	85.3
668.94513	37.5
750.54114	15.0
799.76813	35.0
823.76801	32.8
894.46344	157.9
894.5932	9.2
911.11499	63.5
1049.6134	17.1
1122.85034	29.8
1148.34216	16.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009I9N
PEPMASS=467.373744
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 32.0632; sirius atomic difference: 2C, 8H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009I9N
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009I9N
SCANS=2422
ADDUCT=[M+H]+
EXACTMASS=466.366443693034
FORMULA=N/A
SPLASH=splash10-02ua-5896700000-02ae0d0075291a102ab3
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
36.96524	255.0
36.98313	26.4
41.0389	204.8
43.01693	115.2
43.05462	870.6
43.2361	22.1
43.43067	37.0
44.05048	173.1
45.03456	200.8
45.05666	9.3
46.06646	199.9
49.58389	48.3
53.03873	129.9
53.05871	11.1
55.05423	579.3
55.65385	16.2
57.07019	3095.2
57.25756	16.7
57.37032	26.1
58.11846	28.5
67.05474	2895.9
67.08784	51.3
69.07013	3802.6
69.10246	84.5
69.35098	11.1
71.01205	71.0
71.04796	258.4
71.08553	2782.9
71.13155	21.1
72.08856	80.0
73.06405	83.2
73.08415	6.0
75.69792	162.9
79.05436	1404.8
79.11436	5.1
80.77837	36.1
81.06978	6867.7
81.29478	28.2
82.36957	84.1
83.04806	133.3
83.08553	4354.7
83.53522	51.2
84.08732	313.5
85.02863	686.7
85.06518	663.0
85.10156	1700.5
85.137	38.4
85.18343	15.5
85.37479	15.8
86.0457	5.0
86.31934	49.8
89.05885	127.1
90.0592	28.7
91.05551	518.2
93.06969	1174.9
93.10754	21.0
95.04762	362.0
95.08534	5928.7
95.1291	70.4
95.17265	10.4
95.80205	24.9
97.06524	861.2
97.10059	2962.8
97.25662	21.0
97.5015	58.8
98.10205	187.6
98.98586	14.1
99.04346	295.4
99.08009	385.8
99.11737	253.4
99.15127	6.3
99.5098	35.6
101.02239	186.0
101.06028	143.6
103.03704	75.5
105.06968	717.0
105.11192	17.2
105.15829	47.4
107.04877	116.8
107.08588	2191.8
107.17989	48.3
107.28714	25.4
107.38261	17.1
107.42046	33.7
107.45488	57.8
107.53943	30.1
108.08956	91.4
109.06358	229.4
109.1011	4169.7
109.14156	34.8
109.20653	55.9
109.24754	97.2
109.44566	24.9
111.07967	491.2
111.11594	2380.9
112.11907	129.9
113.05869	120.4
113.09663	200.5
114.13161	60.5
115.07462	381.1
117.06963	286.3
119.08612	1156.4
119.13191	8.4
120.05524	110.2
121.06414	232.5
121.07832	113.2
121.10128	1828.1
121.14337	40.3
121.16059	10.0
121.44216	15.1
121.60353	42.3
123.08015	394.2
123.11623	3892.7
123.18834	54.1
123.2963	15.1
123.31258	33.3
123.34512	37.9
123.47643	13.9
123.49176	55.2
123.51257	55.0
123.52772	49.2
124.01505	34.1
124.08575	50.3
124.12131	151.0
125.06074	306.7
125.09541	1929.0
125.13096	518.7
125.47264	23.1
125.53832	15.1
125.57787	55.8
127.07405	104.2
127.1113	32.9
127.47445	22.2
129.06877	526.3
129.09035	497.2
129.5925	58.4
131.08499	724.0
131.12814	10.3
131.43594	76.3
132.08914	166.5
133.05914	47.4
133.10045	1427.9
133.19035	15.2
133.2505	32.2
133.56825	29.2
134.10405	43.0
135.04767	45.7
135.078	412.6
135.1167	1558.8
135.23767	24.1
135.68547	106.8
136.11714	71.9
136.74219	21.2
137.09499	1260.8
137.1315	1763.2
137.21432	12.1
137.25302	10.0
137.76073	40.4
138.01845	39.6
138.10046	217.7
138.13649	35.0
138.43909	7.2
138.74101	76.6
139.07152	103.1
139.11095	860.9
139.14844	222.0
139.42415	18.7
140.11099	222.0
140.15878	8.1
141.08952	211.8
141.12758	1184.9
141.53731	13.3
141.97136	171.1
142.00156	19.5
142.13239	106.9
143.08481	60.0
143.10452	380.7
145.09976	684.4
145.1554	13.2
145.22223	10.4
145.30379	11.0
145.34836	49.9
145.5208	43.5
147.117	1362.4
147.16501	8.9
148.1216	153.4
149.09618	548.2
149.13205	1742.2
149.19897	7.1
149.32877	26.9
150.13586	128.5
151.07487	142.8
151.11131	1635.2
151.14777	1451.8
151.28131	21.2
151.42209	62.2
151.90656	67.1
151.99191	71.1
152.0507	35.5
152.11398	282.2
152.14973	226.6
153.09293	224.1
153.12497	491.0
153.17778	12.0
153.23375	18.3
153.37152	13.1
154.02502	22.0
155.01224	78.1
155.07327	175.5
155.10622	636.7
155.1414	80.1
157.08482	412.0
157.10033	258.5
157.11987	181.1
157.14561	41.3
158.9249	18.1
159.11623	317.0
159.15599	8.2
159.41629	41.5
159.47772	53.2
159.98138	53.6
160.00095	9.1
160.0844	62.7
160.11623	108.0
161.09496	79.4
161.13206	1241.0
161.17947	8.1
161.96263	122.3
161.99081	9.1
163.11191	835.3
163.14793	2859.9
163.19623	37.7
163.29469	19.0
165.08833	223.5
165.12596	788.5
165.16345	610.4
165.20161	44.5
165.39514	47.6
165.4705	17.4
165.742	10.4
166.09271	246.6
166.8307	35.6
167.03506	41.2
167.10391	661.8
167.14365	449.1
167.18851	7.2
167.41763	23.6
169.1015	195.3
169.1209	618.3
170.12476	151.9
170.99524	42.8
171.10094	188.0
171.11513	251.0
171.13741	222.5
171.1774	7.2
171.24449	27.4
171.32771	9.1
171.50089	16.2
171.85281	29.1
172.1062	70.6
172.98973	135.2
173.09314	165.2
173.13153	426.1
174.13654	112.4
175.06699	14.5
175.11264	252.8
175.14635	1652.3
175.43982	15.1
176.15634	123.9
176.21275	14.9
177.09064	110.6
177.12772	395.7
177.16325	1690.8
177.25932	7.1
177.53777	84.1
178.54182	10.8
179.10796	315.5
179.14168	842.4
179.17705	572.8
179.85226	15.0
180.14352	81.6
181.01222	26.7
181.05139	80.8
181.10046	141.2
181.12251	746.3
182.00398	64.0
182.12323	176.9
182.16083	169.4
183.11588	212.7
184.07214	200.3
184.12337	67.0
185.00871	195.8
185.09161	63.7
185.13266	201.1
185.14908	262.3
185.19095	12.9
185.35095	21.3
186.08313	33.9
187.10655	33.8
187.14909	855.7
187.61543	9.1
187.76312	25.1
187.8203	6.0
188.1496	104.1
189.08241	82.4
189.12573	520.4
189.16147	646.2
189.39542	22.9
189.55431	51.5
189.60509	16.6
189.6644	32.8
190.09178	63.2
190.13193	77.3
190.17113	119.3
191.10606	269.5
191.1436	402.8
191.17743	887.3
191.41234	21.1
191.49356	17.1
192.02269	111.7
192.05077	18.2
192.14423	65.8
192.18262	219.1
192.78058	25.1
193.02692	35.0
193.12164	139.2
193.15849	1054.9
193.19327	720.1
193.24553	13.7
193.31691	36.0
193.37492	12.2
193.61224	48.8
193.75716	41.0
194.16393	36.1
195.01544	73.2
195.11211	76.3
195.13651	845.5
195.16919	134.2
195.54657	11.8
195.62527	25.0
197.01405	34.0
197.04881	113.4
197.13417	47.6
197.15147	336.5
197.32684	15.8
199.02315	64.0
199.09036	73.3
199.11623	65.0
199.14865	797.1
199.29024	28.6
199.61929	25.6
200.01393	117.2
200.138	108.7
201.13052	27.1
201.16383	917.2
201.22449	10.5
203.10081	172.0
203.14119	715.7
203.17781	762.7
203.23201	5.0
204.11009	55.1
204.18214	17.1
205.12534	73.5
205.15749	588.7
205.1947	543.9
205.26378	11.3
205.40433	16.6
205.66689	10.7
206.11761	20.2
206.15799	37.3
207.13603	268.5
207.17383	110.5
207.2097	971.9
207.61311	18.2
208.01997	16.0
208.05443	79.0
208.20674	177.3
209.13004	137.3
209.15265	960.6
209.18689	495.3
209.22768	47.8
210.11681	89.8
211.01971	19.4
211.1284	215.4
211.16768	95.4
212.23845	36.1
212.98384	27.1
213.04034	78.4
213.09554	10.3
213.12608	186.2
213.1615	228.0
213.29353	19.0
214.16426	242.2
214.2196	15.1
214.58041	15.1
215.13963	208.8
215.18024	613.8
215.23518	6.4
215.25845	7.0
215.42177	14.0
217.11986	61.3
217.15422	206.1
217.19469	554.0
217.24522	28.0
217.34747	37.9
217.60159	35.5
219.13623	146.4
219.17311	410.0
219.20953	673.0
219.27715	13.0
219.39951	40.5
220.20978	32.1
221.15283	370.2
221.19199	334.0
221.22758	584.5
221.30037	28.4
221.43489	42.1
221.5074	11.0
223.09827	120.3
223.13628	171.1
223.17047	735.2
223.20438	489.3
223.8712	7.6
224.14449	18.6
225.14479	85.2
225.18172	122.1
225.21809	18.5
226.05925	89.0
227.10722	80.4
227.13795	106.0
227.17912	577.8
227.32114	23.2
228.14595	76.2
229.19322	629.3
229.2372	16.9
231.07465	28.3
231.13867	117.0
231.17331	263.9
231.21196	723.1
232.21262	48.3
233.15326	149.1
233.18869	701.8
233.2249	832.1
233.42528	5.6
233.53433	17.2
234.23524	63.4
235.13155	340.2
235.16763	862.5
235.20569	374.5
236.07091	138.1
237.18466	728.5
237.21866	217.4
237.4986	29.8
237.62273	32.6
237.90172	52.1
238.07878	27.6
239.1964	81.9
240.16534	134.2
241.15479	278.7
241.19315	384.8
242.61804	31.4
242.67221	25.6
243.13889	75.5
243.17403	143.5
243.20999	237.7
243.72974	25.2
243.90894	30.1
244.07188	41.1
244.14354	6021.3
244.20805	160.7
244.35992	8.2
244.49115	94.5
244.52847	20.0
244.62093	19.1
244.67094	24.7
244.89868	62.2
245.11069	17.2
245.15076	5002.5
245.22636	814.0
245.69658	7.2
245.72084	10.0
246.10812	17.7
246.15826	6591.4
246.23024	266.9
246.2961	47.8
246.34132	20.6
246.38634	6.1
246.45753	64.7
246.5392	17.2
246.57202	26.0
246.66399	19.8
246.70482	9.8
246.93799	7.0
247.16354	610.2
247.20467	376.5
247.24332	404.5
247.41443	25.6
247.58693	53.7
247.71613	58.0
248.24756	162.2
248.27698	82.8
249.09027	42.4
249.14992	64.0
249.18663	306.0
249.22263	740.7
249.57805	42.7
250.18597	77.1
251.0921	62.0
251.1288	51.8
251.1983	800.3
251.23376	363.2
251.28497	7.0
251.30721	12.4
251.53311	17.1
251.99103	128.1
252.20555	120.6
253.146	18.5
255.14305	71.0
255.20839	725.2
255.4366	9.4
255.58653	18.1
256.38776	24.5
257.10846	37.2
257.22528	135.6
258.80661	56.0
259.16937	270.6
259.20547	612.1
259.23819	576.1
259.74463	12.3
259.95264	32.2
260.19943	51.5
260.33466	31.8
261.18741	315.1
261.22183	713.1
261.25522	983.0
262.3241	43.0
263.164	19.4
263.19815	892.4
263.23492	664.4
263.27094	244.4
264.01089	12.0
264.23999	220.0
264.40036	12.5
265.21436	1378.5
265.35068	27.3
265.60553	6.3
265.79095	17.2
265.91855	12.0
266.0766	26.3
266.17664	8.9
267.20798	81.2
267.74487	87.8
269.09808	55.1
269.19043	142.7
269.22638	459.6
271.20523	539.6
271.24005	243.1
271.30389	5.1
272.17654	67.5
272.23737	135.9
272.53781	33.6
273.18286	244.4
273.2222	801.5
273.25604	417.0
273.31583	11.1
273.5545	9.2
273.9032	17.2
275.20163	425.3
275.23264	168.0
275.27213	71.2
275.33466	15.0
275.43854	24.1
275.63483	45.0
276.23563	48.1
277.21573	1465.6
277.25037	520.0
277.36969	40.2
277.46045	6.1
277.81509	43.2
278.06647	22.7
278.10568	41.0
278.22034	100.3
279.1134	86.0
279.16235	68.8
279.23154	3545.1
279.46432	34.0
279.59808	20.3
279.64548	53.7
279.85529	47.1
280.04092	9.4
280.23465	432.2
280.70395	11.1
281.16443	12.3
281.20984	2177.8
281.48526	17.5
281.5961	54.1
281.67944	98.8
282.22745	57.5
282.81708	14.0
283.23264	935.8
284.22403	160.6
285.14548	189.6
285.22269	285.4
285.25134	346.3
285.29007	21.2
286.25586	74.6
287.19623	518.9
287.23569	893.3
287.27127	613.7
287.90506	42.9
287.98105	10.0
288.23529	42.9
288.78421	7.1
289.12665	108.5
289.21518	1294.6
289.29083	191.8
289.63556	58.8
289.76602	6.0
289.99695	21.0
290.12	26.2
290.21863	125.1
291.1814	64.2
291.2319	3141.1
291.37097	7.3
291.5506	32.3
292.04382	6.2
292.16254	39.1
292.23517	273.0
293.09457	101.1
293.15796	96.4
293.18719	136.6
293.21573	437.2
293.24872	1294.7
293.52545	12.5
294.25253	57.1
295.23303	183.7
295.28198	5.3
295.31284	141.6
295.35156	16.1
295.79974	11.4
296.23425	103.2
297.12894	41.9
297.21625	226.5
297.25266	194.3
298.24393	90.4
298.82773	43.0
299.04807	62.9
299.24606	13.2
300.81543	12.7
301.01315	65.3
301.21112	121.7
301.25214	742.0
301.28864	194.1
301.9332	15.1
302.02768	42.0
302.15533	42.2
302.22812	35.0
303.23419	855.2
303.26834	159.1
303.30057	150.2
303.37097	8.2
303.5181	30.0
304.23099	73.9
304.26361	59.1
305.2084	518.1
305.24686	1073.1
305.28717	196.5
305.63248	22.8
305.77325	24.6
306.20813	142.5
306.25815	5.1
307.12842	99.8
307.22824	861.8
307.25827	822.6
307.87732	20.2
308.13196	90.6
308.23047	6.0
309.01346	9.6
309.13239	119.6
309.20407	113.5
309.25607	38.9
310.16531	166.8
310.23322	5.5
311.23816	89.6
311.26016	73.0
311.48706	26.1
311.98489	51.5
312.15723	58.3
313.1701	491.6
313.25204	197.4
313.38852	35.0
314.24344	74.3
315.22955	503.1
315.2655	649.7
315.30161	117.7
315.49966	38.6
315.57053	10.7
316.00214	23.3
316.14124	6.6
316.23126	94.0
316.27194	85.9
317.24878	357.9
317.46893	35.0
318.24887	114.6
319.1441	14.0
319.22632	480.4
319.26181	1689.1
319.32663	29.8
319.45581	5.2
319.90186	16.6
320.11447	67.5
320.26538	93.4
320.96698	45.0
321.20322	230.5
321.24551	284.5
321.27878	371.2
321.35364	42.7
321.44687	49.4
321.47247	22.1
321.89594	35.0
322.23163	64.4
322.28275	53.0
323.22076	506.6
323.28876	29.2
323.9519	20.2
324.03329	24.3
324.22733	38.1
324.25906	60.1
325.25162	594.9
327.14572	57.1
327.24142	56.4
327.26999	177.0
327.30624	75.1
327.40985	24.0
329.0101	30.7
329.08603	87.5
329.24713	525.5
329.28314	463.7
329.31891	279.2
329.79083	35.4
330.18439	6.1
331.26199	373.5
331.33548	51.0
333.2403	94.9
333.2782	1346.7
333.85327	10.0
333.97083	24.9
334.24365	24.4
335.26047	118.3
335.29483	206.4
337.16699	58.2
337.20193	149.0
337.23547	110.2
339.15851	105.8
339.26642	134.5
340.26556	130.6
340.33368	8.1
341.12152	45.8
341.18887	24.3
341.23108	2261.4
341.31509	119.2
341.5433	25.9
341.58609	38.2
342.08102	15.1
342.23373	207.2
343.26102	381.3
343.30002	192.3
343.33725	231.0
344.61987	5.0
345.27533	145.1
345.31235	99.8
345.80228	29.0
347.25623	84.7
347.29758	507.6
348.33148	89.4
349.22638	44.4
349.30667	370.6
349.75842	39.0
351.20847	129.4
351.24887	79.0
351.29013	183.2
351.34482	10.2
352.25363	52.1
353.2757	181.5
353.3183	727.3
354.19321	81.0
354.22751	31.4
355.2514	202.7
355.28854	38.0
357.17236	16.6
357.27762	567.2
357.66537	6.1
358.28345	112.2
359.2587	12.0
360.34009	44.8
360.3735	50.0
361.27118	66.3
361.29956	134.1
361.34183	330.9
361.7551	62.9
362.11185	30.7
362.27438	82.5
363.28928	44.6
363.32379	2114.4
363.74158	7.0
363.81995	22.2
363.95386	24.2
364.20532	24.8
364.33218	67.2
364.44879	22.2
365.26212	119.0
365.30038	36.6
366.07327	15.0
366.26877	31.9
367.29855	24.0
367.33163	420.1
367.41187	5.0
368.32565	26.6
368.58932	7.3
368.87314	21.0
369.31738	347.5
369.34686	236.3
369.40765	7.0
369.66168	13.1
369.90253	29.1
370.12317	40.0
371.32944	2295.0
371.43558	16.2
371.54083	17.7
371.60349	27.2
371.63599	8.1
371.79767	30.6
371.89896	18.0
371.92505	14.4
371.95856	12.0
372.11349	57.9
372.33316	167.5
373.3194	70.2
375.31693	66.5
377.31943	315.4
377.98242	6.2
378.31369	79.5
380.15167	21.0
381.30859	93.2
382.18845	36.0
383.16898	97.1
383.66611	12.0
384.16312	38.4
385.34424	653.0
385.48303	7.6
386.31277	83.0
386.34402	252.2
386.39246	62.1
386.55231	10.0
386.60019	23.6
387.32666	926.0
387.97583	57.4
388.32605	124.3
388.73764	53.9
389.22906	53.7
389.34091	18293.1
389.453	45.9
389.51163	16.0
389.55838	61.0
389.65198	36.8
389.72827	35.2
389.87225	50.6
389.91055	32.0
389.97849	48.2
390.02655	25.6
390.08038	8.3
390.11304	49.9
390.14178	36.7
390.1781	101.1
390.23279	48.3
390.34494	1533.3
390.43185	27.1
390.47803	38.7
390.60477	41.6
390.69406	60.9
390.74213	31.1
391.11456	231.9
391.93539	18.4
392.87531	34.2
393.13248	168.9
393.25815	137.2
393.35794	16.7
393.55115	56.8
393.57834	13.1
393.96414	28.1
394.16043	47.2
394.26276	89.9
394.73828	18.1
395.33023	1706.1
395.55405	5.2
395.8222	26.1
395.87915	18.2
396.02496	25.3
396.33881	134.0
399.31918	111.2
399.81674	28.5
403.25446	62.6
403.35489	6821.2
403.59366	15.5
403.67264	58.4
403.7688	27.5
403.80124	71.4
403.85474	18.8
403.90543	23.6
403.98886	49.6
404.009	59.0
404.16977	14.3
404.35797	932.1
404.44263	31.2
404.58234	42.6
404.6593	32.1
405.0372	28.9
405.12573	66.8
405.33856	133.4
405.37134	547.4
405.45709	13.2
405.965	5.5
406.33502	121.6
406.82379	21.2
407.28223	116.7
407.35226	2106.9
407.44708	5.1
407.57797	50.3
408.26004	310.2
408.35214	192.2
409.2749	41.4
412.31259	38.8
412.98718	18.2
413.2883	78.4
413.34045	15607.9
413.48627	26.4
413.55164	49.9
413.61356	6.1
413.68533	19.1
413.73938	58.7
413.76248	55.3
413.79123	45.2
413.84473	20.2
413.87646	5.1
413.90347	16.0
413.98239	14.2
414.10925	49.0
414.1456	54.0
414.21484	10.1
414.34399	1411.6
414.40778	65.3
414.5675	6.0
414.62561	24.0
414.72272	102.3
414.78134	35.7
414.97345	21.2
415.77347	11.2
419.258	79.8
419.35474	58.0
421.26697	80.9
421.31921	9.0
421.3663	466.0
423.32227	35.8
424.33228	67.3
425.21918	47.5
429.50708	49.2
431.35083	9807.9
431.48349	43.2
431.52557	45.8
431.56314	16.0
431.62094	14.2
431.71457	43.4
431.79102	41.5
431.88806	22.2
432.01263	93.7
432.18661	83.5
432.23526	49.6
432.26419	35.0
432.3526	1305.2
432.43469	18.2
432.49442	5.1
432.60428	9.4
432.82104	32.2
433.30792	35.2
433.35648	13.1
433.42194	34.8
434.03632	14.4
435.18933	166.0
435.24191	41.3
435.38269	97.5
436.28729	34.6
437.15833	22.0
437.64633	16.7
444.21762	10.1
449.25626	166.0
449.36096	2884.3
449.62112	7.0
449.72635	32.5
449.87265	30.4
450.01093	47.6
450.06442	56.5
450.36694	417.4
450.47687	9.2
450.53619	39.7
451.31134	63.1
453.5195	7.0
456.57291	20.2
465.22729	109.8
466.55319	22.0
467.04312	111.0
467.14355	313.9
467.17905	241.1
467.31281	18473.9
467.36819	2053.8
467.49139	23.1
467.53018	37.1
467.56046	45.0
467.61331	78.1
467.68045	66.0
467.73294	295.2
467.76727	182.7
467.83728	44.2
467.95062	70.0
467.99704	14.1
468.04132	34.2
468.07175	22.0
468.10785	67.6
468.19214	48.0
468.3154	2103.0
468.38306	216.0
468.50015	101.7
468.60645	61.0
468.62845	40.0
468.6752	48.9
468.74646	13.3
468.86224	44.1
468.90744	30.0
468.95242	25.1
469.00522	8.3
469.26877	18.0
469.32446	80.1
473.23209	15.0
479.32959	44.3
483.86719	31.1
490.09857	56.4
513.9267	69.1
514.33368	27.4
524.11993	15.4
528.31104	16.2
541.1991	43.1
568.26666	11.4
598.86792	20.4
606.57196	56.7
638.45227	5.0
654.58582	15.7
680.66418	23.0
695.02118	37.6
702.70807	11.4
731.48474	24.8
733.62537	30.5
758.0603	25.1
760.3891	14.4
772.55804	22.0
794.1933	26.2
811.4079	56.0
859.67987	42.0
861.40765	33.3
866.80518	38.4
868.87427	19.2
875.75574	13.3
881.15332	14.2
915.23578	6.1
988.87604	33.3
997.17358	54.9
1055.89294	28.3
1089.16956	5.0
1141.76855	6.2
1142.55859	7.6
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009I9O
PEPMASS=467.373934
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 32.0634; sirius atomic difference: 2C, 9H, -2O, 1P) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009I9O
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009I9O
SCANS=2423
ADDUCT=[M+H]+
EXACTMASS=466.366634232272
FORMULA=N/A
SPLASH=splash10-02aj-4976700000-4bb39b0d14d71ea6908e
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
43.05502	87.1
46.06593	206.3
55.05333	118.2
57.0708	458.1
57.10871	7.1
65.03962	191.4
67.05447	487.9
67.08473	25.8
69.06979	186.2
70.66051	9.1
71.04787	272.7
71.08575	1008.3
71.11726	10.0
71.52261	26.7
79.05289	351.3
81.06943	1230.4
82.07326	87.2
83.08481	395.2
85.09953	161.0
89.06055	162.7
91.05409	124.2
93.06886	497.8
93.12387	5.0
95.08538	328.2
95.25005	30.0
96.04965	54.3
97.06376	171.3
97.09979	266.7
99.06195	320.5
99.08025	1977.3
99.11897	114.9
99.15094	78.9
100.08235	199.6
106.07303	139.1
107.08725	184.4
107.71924	39.3
109.06393	84.2
109.09882	170.4
110.8566	22.0
111.08025	454.2
111.18272	54.2
111.35402	66.9
112.11958	30.1
112.96639	144.5
113.00515	8.2
115.07344	62.1
117.07018	215.5
119.08588	353.0
120.26092	57.8
121.10023	685.4
123.08092	226.0
123.11635	781.3
123.19151	28.8
124.72855	50.1
125.05444	173.2
127.10957	189.4
131.04895	243.1
131.09459	13.1
133.09889	363.4
135.11578	322.1
137.13423	459.6
139.07312	183.3
139.10788	102.5
141.12669	1112.1
141.16449	24.0
141.18102	5.0
141.54091	14.0
142.60481	25.2
143.08459	262.1
143.11726	11.1
145.10124	319.3
147.11566	548.6
147.16455	11.0
149.09442	354.0
149.13031	415.8
149.1792	11.0
150.13651	129.0
151.11134	243.6
151.43028	15.1
153.09021	79.9
153.12549	124.0
154.1257	43.2
154.99446	42.7
155.01151	18.2
155.10721	82.7
155.14409	58.3
156.14406	62.7
159.11485	235.8
160.22879	15.4
161.09613	94.8
161.13199	562.9
161.18048	16.5
161.20529	8.9
161.60071	40.0
162.13383	143.3
163.11203	363.0
163.14619	119.0
165.12781	332.0
165.16556	82.1
165.37248	8.7
167.13866	85.4
169.12279	432.6
171.10115	181.8
173.13107	446.4
175.14879	314.2
177.1263	241.2
177.16373	204.9
179.10344	189.1
179.13721	211.3
179.18045	53.2
181.0874	98.8
181.11856	399.0
181.20187	42.6
183.11559	187.4
183.13528	230.2
184.07405	221.0
185.133	125.1
185.18948	97.0
187.14848	446.2
187.80211	17.7
188.37122	21.2
189.1291	108.1
189.16171	247.6
189.36185	18.1
189.69698	16.0
191.14044	300.9
191.18918	12.0
193.11945	129.2
193.16316	498.5
194.12419	39.0
195.06543	21.9
196.01485	86.9
197.13495	23.0
199.01491	113.6
199.14595	56.0
201.01604	19.0
201.16278	121.4
203.18155	238.1
204.14772	185.8
204.1752	79.2
205.09041	20.5
206.07761	54.8
207.13783	105.3
207.1693	186.8
208.92091	17.1
209.15224	230.0
209.18361	20.1
209.20343	17.3
210.13669	60.9
210.15955	107.2
211.14597	168.3
211.16928	85.5
213.12201	163.6
213.16084	58.8
215.13811	101.3
215.17915	361.8
215.27771	17.4
215.47675	47.1
217.15436	18.0
219.20395	25.9
219.36363	58.1
220.2092	161.0
221.23196	40.1
222.17651	77.6
223.13083	203.0
223.16286	161.7
223.2056	83.5
223.83282	58.4
225.18048	7.1
227.17888	199.1
229.19148	35.6
231.05487	91.3
231.16876	19.1
231.19907	201.1
233.21368	23.5
233.29395	38.4
235.20131	262.2
237.11177	156.6
237.14343	282.2
237.18295	95.3
239.17899	112.3
241.19231	549.0
241.21507	191.6
241.98337	6.0
242.82799	13.2
243.17184	132.3
243.18513	125.7
245.18332	134.5
245.21924	67.2
247.21014	57.1
247.24089	87.6
249.17999	56.2
249.22942	54.0
251.17867	230.8
251.22879	41.1
253.18625	34.1
255.21182	184.5
257.18304	68.2
257.60721	37.8
259.16949	151.0
259.20154	327.7
259.23663	334.0
261.2193	271.7
263.19745	586.4
263.24649	21.4
264.20041	68.2
265.21246	201.3
265.24878	15.1
269.1853	109.8
269.60825	10.2
271.20847	80.9
271.23911	310.0
273.20441	125.5
273.21982	161.1
273.25818	226.1
275.20111	337.1
275.26932	182.3
277.21487	1260.8
277.8663	27.5
278.12817	47.9
278.21719	72.0
279.09082	65.4
279.23016	559.8
279.57794	31.6
280.2366	35.3
281.22281	257.0
281.24619	157.0
283.23785	134.3
284.6517	144.6
285.26419	63.7
287.01868	30.5
287.20239	65.0
287.2356	260.3
287.267	140.1
287.30338	18.2
289.21548	207.5
289.24612	54.0
291.19275	5.0
291.22931	348.0
293.16592	91.1
293.20197	40.9
293.24622	320.7
293.30103	10.2
294.24899	256.6
295.23593	90.5
297.21713	42.1
297.25314	113.1
299.2373	379.6
301.20737	186.2
301.25046	240.4
301.83932	24.3
302.24442	12.5
303.22131	140.1
303.26868	120.5
305.24738	511.0
305.28384	161.0
305.33945	9.3
305.55087	35.6
306.25406	136.2
306.29327	11.0
307.23361	59.1
307.25873	48.1
309.24377	34.0
310.25287	48.0
311.13663	86.4
311.22308	17.2
311.27048	57.4
313.24899	45.4
315.2688	669.8
315.30676	103.7
315.76541	21.1
316.09937	9.4
317.24734	2827.5
317.38031	25.0
317.42386	47.1
317.69009	50.4
317.72467	59.0
317.82666	35.0
317.93274	9.6
318.24866	308.0
319.00049	11.8
319.224	91.4
319.25989	126.5
319.59808	33.9
320.63495	16.1
321.20679	110.2
322.23727	27.1
324.25967	84.8
324.31091	12.9
329.24054	70.4
329.27896	197.5
331.25766	147.3
332.26041	71.9
333.18286	69.9
333.23337	18.4
333.27527	480.7
333.94016	95.0
335.21881	60.5
335.2522	144.2
337.23648	93.5
339.21054	124.5
339.27402	28.2
339.87009	33.1
343.2392	139.4
343.44388	17.2
344.34076	89.2
345.28244	94.4
346.28589	62.2
347.26376	34.1
347.29559	106.0
347.82199	18.9
348.55215	32.7
351.22656	92.6
352.28412	19.0
353.155	73.1
353.22629	117.1
353.27762	10.2
353.31616	118.1
355.25635	76.4
357.14163	11.9
357.27496	59.4
357.32166	103.2
360.30023	94.8
362.16974	55.0
362.24075	58.6
365.293	14.0
366.20233	54.8
366.53183	65.8
366.55542	20.1
367.33667	193.1
368.23108	89.2
368.33066	67.8
369.30582	112.0
370.2363	22.7
371.31894	29.1
372.66086	23.2
373.0705	40.6
377.31888	266.0
382.73746	35.4
385.31659	101.7
386.09201	26.0
387.3204	254.1
387.3602	52.4
388.31595	28.0
389.20535	48.8
389.34106	336.1
390.29205	14.1
390.60141	27.0
395.32877	933.9
395.77292	25.3
395.89746	15.0
396.28622	22.4
396.32657	36.8
397.30936	195.3
397.38123	14.1
398.48035	20.0
399.32181	77.8
403.35452	1110.2
404.29388	95.2
404.35422	100.9
405.33447	617.6
407.33405	111.1
413.33966	4477.1
413.43112	25.1
413.55441	72.0
413.8111	77.1
413.85858	24.0
413.91531	60.4
413.9718	22.6
414.34201	208.6
414.41763	9.0
414.84961	15.3
414.90625	14.0
415.31607	279.2
421.35971	67.4
421.38458	17.1
425.21936	18.2
426.13177	116.5
426.89777	37.4
431.3512	4122.2
431.53152	16.1
431.56769	47.9
431.62445	13.1
432.19641	24.5
432.3512	291.8
432.44485	102.5
435.29514	256.4
449.36008	1056.2
449.43341	33.2
449.4895	7.0
449.82571	43.4
450.33057	107.2
467.21735	118.5
467.24301	101.8
467.29327	101.0
467.31412	146.6
467.35837	127.6
468.28699	28.0
468.36304	34.6
468.41541	62.8
530.35309	55.9
545.58069	21.0
547.29547	40.7
630.0625	17.1
692.04694	24.6
929.72125	31.6
1040.23633	41.1
1149.06177	15.4
1186.66956	16.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009I9P
PEPMASS=467.37334
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=33.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 32.0628; sirius atomic difference: 2C, 8H; buddy atomic difference: 2C, 8H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009I9P
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009I9P
SCANS=2424
ADDUCT=[M+H]+
EXACTMASS=466.36603971
FORMULA=N/A
SPLASH=splash10-02ji-1435900000-bf6dd8a174a2ec86db53
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
81.07198	37.0
82.81467	31.0
83.02402	42.0
85.06699	41.0
99.08482	35.0
111.04349	29.0
119.08334	44.0
123.11662	108.0
127.1112	40.0
135.11957	65.0
137.13376	35.0
146.93907	27.0
153.12979	34.0
160.12053	22.0
163.15312	49.0
169.10388	32.0
171.13699	17.0
175.14426	18.0
179.11255	26.0
181.12379	38.0
182.11041	33.0
189.17259	23.0
189.89131	33.0
194.94278	40.0
199.01834	28.0
201.16223	24.0
203.1787	23.0
207.11737	28.0
221.15353	35.0
231.17374	25.0
233.22435	61.0
251.18275	26.0
252.04599	30.0
255.15442	47.0
261.1813	19.0
264.25085	32.0
279.23853	55.0
285.12033	31.0
286.62811	33.0
289.24722	31.0
291.19977	32.0
293.25754	44.0
297.22513	37.0
299.23245	45.0
301.25003	17.0
303.22864	34.0
307.25751	40.0
314.89114	36.0
315.23459	65.0
317.2178	27.0
320.04074	29.0
323.2626	30.0
327.28299	28.0
329.23904	30.0
329.2829	36.0
331.26703	44.0
333.24252	29.0
337.2471	48.0
339.22086	31.0
345.2637	33.0
347.28769	24.0
353.2309	21.0
359.27823	24.0
363.31699	30.0
372.97968	24.0
375.2886	31.0
376.18924	16.0
378.05283	21.0
383.33453	25.0
385.28473	17.0
385.31281	19.0
387.33368	47.0
389.31979	25.0
392.29279	40.0
393.31583	30.0
394.31696	24.0
401.34479	29.0
403.31995	22.0
403.35663	68.0
405.37372	32.0
409.31927	19.0
411.32953	20.0
413.34473	102.0
414.35214	55.0
415.29922	18.0
417.25198	30.0
417.33926	34.0
419.32635	34.0
422.17587	26.0
422.62869	16.0
425.23068	22.0
427.17841	19.0
429.33505	134.0
431.25983	20.0
431.30109	46.0
431.36337	98.0
432.35703	16.0
433.30597	25.0
447.25519	21.0
447.34491	73.0
448.31509	20.0
449.36472	44.0
451.3298	18.0
464.27179	28.0
465.21198	33.0
465.26486	21.0
465.30817	62.0
465.36179	56.0
465.39697	37.0
466.32974	40.0
466.77032	20.0
467.19415	25.0
467.24246	21.0
467.4201	20.0
467.82858	32.0
469.2887	20.0
477.35873	30.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009I9Q
PEPMASS=467.373385
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=33.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 32.0629; sirius atomic difference: 2C, 8H; buddy atomic difference: 2C, 8H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009I9Q
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009I9Q
SCANS=2425
ADDUCT=[M+H]+
EXACTMASS=466.36608453
FORMULA=N/A
SPLASH=splash10-0gi3-0234900000-b4a65fdeaa296aaaad6f
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
108.05445	30.0
111.11357	29.0
127.10911	28.0
149.1329	27.0
153.12874	28.0
167.14294	38.0
177.16347	27.0
181.0233	29.0
181.12299	24.0
191.06245	39.0
200.14645	19.0
223.08115	24.0
226.56482	23.0
229.89082	19.0
245.2184	23.0
246.23074	47.0
255.21367	27.0
263.07724	40.0
276.72284	23.0
277.21329	27.0
279.11496	30.0
291.23868	30.0
291.2691	53.0
292.26239	55.0
301.79407	26.0
306.24628	21.0
315.26004	41.0
319.25168	54.0
319.28244	41.0
320.25858	31.0
329.2825	25.0
340.30991	21.0
347.29706	30.0
348.26297	37.0
351.20255	18.0
367.19284	40.0
368.80145	28.0
370.35358	26.0
373.71329	18.0
379.1918	20.0
379.45752	16.0
385.34818	74.0
389.33093	23.0
390.33588	31.0
401.4325	34.0
403.35901	62.0
404.36407	52.0
405.36978	26.0
413.33844	44.0
414.32562	27.0
415.36044	34.0
421.37131	104.0
422.36221	37.0
425.12631	50.0
429.02591	18.0
429.3653	37.0
430.3457	21.0
431.35593	68.0
432.37521	35.0
433.34418	25.0
447.24252	38.0
447.36502	31.0
448.33426	19.0
449.36407	37.0
449.82639	16.0
465.14334	19.0
465.35904	42.0
466.39914	26.0
467.29385	55.0
467.37405	66.0
468.44568	43.0
469.36462	23.0
469.45322	34.0
471.31342	22.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009I9R
PEPMASS=467.373617
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=33.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 32.0631; sirius atomic difference: 2C, 8H; buddy atomic difference: 2C, 8H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009I9R
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009I9R
SCANS=2426
ADDUCT=[M+H]+
EXACTMASS=466.3663173
FORMULA=N/A
SPLASH=splash10-00ls-0444900000-71fa34cfa927306843d2
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
95.08266	61.0
97.09924	59.0
105.03198	31.0
109.06561	40.0
113.12132	41.0
119.08925	33.0
121.10123	49.0
123.11558	32.0
125.09925	42.0
127.06997	26.0
134.10457	30.0
135.07994	31.0
137.09613	37.0
141.13794	46.0
145.09816	39.0
149.0927	24.0
149.13219	127.0
151.11299	33.0
151.14703	66.0
152.14145	41.0
155.13737	28.0
161.12828	26.0
163.10588	20.0
169.12604	34.0
173.13257	46.0
184.1051	36.0
185.15875	22.0
189.00752	39.0
191.06834	38.0
192.1436	28.0
192.92419	24.0
193.09668	28.0
195.17145	23.0
197.14685	24.0
203.14151	26.0
203.18178	60.0
204.18593	29.0
209.1515	54.0
211.11305	46.0
213.13855	18.0
221.18199	18.0
223.04063	32.0
223.29533	19.0
227.1613	27.0
233.22601	20.0
234.12569	18.0
237.18378	49.0
243.21196	30.0
246.84286	22.0
251.20618	31.0
251.23495	34.0
253.19763	33.0
255.22606	29.0
259.24384	26.0
261.18781	55.0
262.24475	38.0
263.2402	16.0
264.16553	45.0
266.86172	23.0
273.26242	28.0
274.9469	18.0
275.20493	38.0
277.52347	21.0
279.2294	28.0
281.22223	44.0
284.24179	20.0
285.22009	38.0
288.20554	17.0
289.21341	26.0
291.24377	59.0
293.21103	53.0
293.23483	41.0
294.24728	17.0
295.24988	34.0
296.87448	18.0
303.26828	22.0
305.21365	23.0
307.28439	19.0
309.29636	39.0
313.25443	23.0
319.26447	85.0
319.91177	32.0
321.18344	42.0
321.22018	26.0
321.28082	40.0
322.24966	37.0
322.28534	27.0
325.20636	20.0
329.24545	73.0
329.27942	22.0
331.27298	63.0
333.16046	32.0
333.21582	21.0
333.27731	62.0
335.25568	22.0
335.29767	41.0
337.13409	32.0
337.19324	22.0
338.53464	23.0
347.30051	26.0
347.32669	31.0
350.30472	32.0
354.18158	22.0
355.23773	27.0
359.30096	25.0
365.34927	16.0
368.34854	25.0
371.33585	19.0
377.32547	18.0
378.30981	30.0
380.31241	60.0
383.32941	23.0
384.34219	20.0
389.33966	42.0
391.36429	26.0
393.32123	35.0
396.33148	31.0
401.3313	47.0
403.37695	77.0
404.36624	75.0
405.34149	50.0
405.36713	71.0
411.20584	22.0
413.34525	177.0
414.35352	58.0
415.3598	39.0
416.36362	23.0
417.37192	21.0
418.34134	20.0
421.16669	24.0
421.27267	33.0
422.30389	27.0
424.23425	23.0
424.78354	18.0
428.25357	28.0
429.34445	17.0
429.38016	33.0
431.35123	297.0
432.36243	30.0
433.22574	21.0
433.35803	87.0
445.21863	51.0
446.36343	36.0
447.34671	50.0
448.36127	29.0
449.27115	17.0
449.36267	256.0
450.36517	51.0
451.35883	34.0
451.97867	16.0
464.34058	31.0
465.24701	41.0
465.30045	77.0
465.35568	120.0
466.26685	21.0
466.3403	66.0
467.33911	60.0
468.24854	37.0
468.31439	89.0
469.24994	45.0
469.31592	72.0
469.36221	37.0
469.45874	20.0
470.31625	27.0
471.24811	23.0
471.34399	29.0
593.33301	28.0
1389.5033	29.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009I9S
PEPMASS=467.373726
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 32.0632; sirius atomic difference: 2C, 8H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009I9S
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009I9S
SCANS=2427
ADDUCT=[M+H]+
EXACTMASS=466.366425891113
FORMULA=N/A
SPLASH=splash10-01q9-5966600000-393cbd52ea5dc1277e99
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
28.85	58.3
43.054	493.6
43.40373	9.1
46.06481	480.3
55.05433	371.5
55.07601	18.1
55.22838	32.1
57.03556	260.5
57.07038	1508.9
57.09848	26.2
57.6324	9.6
58.06522	20.0
67.05443	1254.0
67.08709	20.8
69.07042	2109.5
69.11981	5.0
69.27315	17.1
69.36932	6.3
69.43244	32.9
71.04825	204.0
71.08606	1435.6
72.04443	111.0
79.05484	43.0
81.03393	90.5
81.06988	2734.6
81.19769	15.8
82.07536	71.7
83.08504	1281.1
83.11927	18.3
83.30885	33.0
84.08057	215.9
84.11452	17.0
85.02748	548.0
85.06429	301.6
85.10244	442.1
86.09389	44.6
91.05289	408.2
93.06935	534.8
95.08542	1486.3
95.17651	16.2
97.06528	265.5
97.10155	1139.2
97.16722	9.1
97.33526	41.1
97.41174	42.3
97.67893	49.6
98.06791	156.6
98.1016	226.5
99.07836	443.0
104.10509	114.0
105.06965	564.1
105.10088	21.0
105.53268	22.0
107.04926	69.0
107.08541	656.3
109.06276	56.6
109.10004	1094.7
109.15073	9.5
111.04526	53.0
111.07934	209.0
111.11459	313.3
111.14812	14.1
113.06137	162.1
113.09514	855.3
113.13582	7.3
115.05656	66.1
115.0723	185.2
115.10486	10.3
117.06739	163.4
119.08468	418.0
119.39565	74.6
119.5712	21.0
121.06791	55.6
121.10057	1000.2
123.08169	150.7
123.11761	1196.8
124.08268	131.1
125.05976	141.2
125.09688	219.9
125.12936	87.9
126.65874	22.7
126.97926	19.6
127.01088	80.3
127.07321	36.5
127.1106	386.2
127.7811	68.0
129.06921	28.2
129.08939	225.1
129.12335	17.9
129.14906	6.4
131.0889	141.6
133.06172	234.0
133.1004	1212.6
135.07906	41.1
135.11522	960.9
135.15642	49.1
137.09587	572.0
137.13196	310.8
137.53186	26.4
139.1113	320.5
141.12659	1030.0
141.16895	32.0
141.85982	40.4
142.12419	67.0
145.10138	110.4
147.11859	346.2
149.02138	96.7
149.05751	138.8
149.0946	505.7
149.13257	852.9
149.18381	5.0
150.13455	216.5
150.16933	12.6
151.07384	152.3
151.14859	465.4
151.19537	51.0
151.28209	34.7
153.09125	316.3
153.12607	270.0
153.17323	11.0
154.27774	6.4
155.07315	76.3
155.10602	405.6
156.0833	17.3
157.08817	22.5
159.0815	109.2
159.1163	122.9
161.13203	318.4
162.13603	43.2
163.11221	436.2
163.14952	349.5
164.14993	145.9
165.09045	265.0
165.12671	343.2
165.16203	296.4
165.20047	19.1
167.06627	62.0
167.10777	83.1
167.14049	325.2
168.07146	58.9
169.0965	57.4
169.12421	210.7
170.05182	70.5
171.11754	221.1
171.45348	26.9
173.0993	100.4
173.13426	615.2
173.19188	13.1
174.13107	75.1
175.11366	156.4
175.14798	880.5
175.20897	6.2
175.44853	32.8
177.12846	322.4
177.16255	352.2
177.43944	47.1
177.47211	10.5
177.6526	21.0
179.1066	42.8
179.14229	676.3
179.18567	109.1
181.0508	67.1
181.12271	95.2
182.66927	83.0
184.07506	625.6
185.12729	26.1
185.15378	140.6
186.13222	96.6
187.11101	259.3
187.14806	305.6
189.12366	53.3
189.1627	615.1
189.4724	28.0
189.53038	10.1
190.21513	39.4
190.29184	43.1
191.14146	473.3
191.18069	96.3
191.19983	16.0
192.36501	22.0
193.12332	18.9
193.75531	23.0
195.10059	80.5
195.13376	84.0
196.11156	6.2
197.15985	23.0
199.11243	42.1
199.14745	316.2
199.20691	7.1
199.28149	51.8
200.95299	58.4
201.12665	176.2
201.16368	324.7
201.50002	19.4
203.10706	329.5
203.18135	157.6
204.14467	18.0
205.11858	131.9
205.16211	42.0
205.19521	144.4
205.24695	6.2
206.04167	65.9
207.13777	182.3
207.17154	266.1
207.20715	195.0
207.27856	10.9
208.9827	43.1
209.15337	386.1
211.11333	63.9
211.14479	38.1
213.16179	328.0
215.13823	172.9
215.17044	70.3
217.12122	26.6
217.19316	127.0
218.19325	44.0
219.17342	109.1
220.54512	11.1
221.1554	148.6
221.2269	118.5
223.16635	263.3
224.15941	45.4
224.71652	17.0
225.18105	28.1
226.18518	188.0
226.21574	19.1
227.17369	50.4
229.19255	149.1
231.16864	46.6
231.20908	355.0
233.18582	88.4
235.12817	50.7
235.17223	240.1
235.20682	104.2
235.24149	67.6
236.14763	101.3
237.15839	166.0
237.18245	307.4
237.21654	194.8
237.84435	75.9
239.18048	122.1
241.07062	33.7
241.1546	512.5
241.19048	163.4
243.20827	80.0
244.1427	79.5
245.15622	23.2
245.18922	128.9
245.22502	599.1
245.28418	7.1
247.16594	30.0
247.20894	129.9
247.24086	257.0
247.51665	21.2
249.1846	210.6
249.22675	7.0
249.25636	95.5
251.19936	365.5
251.25667	11.0
252.20401	125.0
253.19844	51.8
254.19087	27.3
255.06543	58.3
255.17375	78.3
255.20453	136.9
255.22749	136.7
255.29675	5.0
255.98621	33.0
256.17899	104.2
256.21289	18.1
257.22791	241.2
257.56323	41.4
258.00748	88.5
259.09448	53.1
259.1694	311.3
259.19696	110.4
259.24329	87.7
260.21085	69.4
261.22348	107.3
261.26019	138.0
261.48328	78.5
262.22247	113.0
263.16345	73.0
263.19922	210.3
263.23825	788.4
263.26602	247.5
264.16998	111.8
265.13809	90.2
265.21045	217.8
265.8667	13.3
266.22217	107.2
267.21225	16.0
267.65018	67.3
268.44153	18.5
269.189	171.0
269.22275	89.7
270.11929	25.0
271.20746	84.1
271.24249	540.8
272.1994	158.6
272.2496	27.1
273.22086	339.4
273.2532	269.4
273.62845	37.1
273.96793	9.0
274.14514	59.2
275.19952	244.8
275.23462	112.7
275.27121	148.4
276.20206	38.4
276.24051	112.1
276.26929	235.0
276.31934	9.1
277.12094	6.4
277.21497	340.4
277.2558	289.7
277.61203	17.3
277.68726	33.0
278.24854	172.4
279.23315	656.5
279.27164	92.0
280.22568	12.5
280.73804	17.0
282.22266	126.6
283.20645	159.2
283.23828	176.5
283.78781	24.2
284.97687	141.3
285.03036	9.3
285.22156	83.7
285.26035	127.0
287.23447	342.6
287.26614	209.2
288.11099	49.8
288.60309	27.8
289.21225	221.3
289.25351	208.2
289.28934	133.7
291.19455	146.8
291.23148	541.9
291.26477	237.1
291.8924	17.8
292.39941	15.0
292.46085	23.0
293.20639	185.6
293.24625	565.0
293.46478	42.5
293.67923	31.0
294.25769	23.4
295.24823	22.3
298.2265	152.1
300.25262	49.4
301.21494	412.6
301.24969	233.6
301.2854	156.2
301.50055	12.4
303.23029	288.0
303.25723	120.6
304.21841	89.6
305.2063	160.6
305.2486	960.1
305.27863	456.6
305.48212	28.2
306.26053	52.2
306.29092	42.4
307.13739	226.2
307.26196	702.4
307.35065	32.4
308.08298	9.0
308.26544	61.3
309.23877	62.6
309.31888	17.4
310.2598	51.9
311.10599	59.1
311.25986	82.2
313.25467	151.2
315.23349	131.9
315.26651	1057.0
315.33765	17.5
316.27316	8.1
317.25006	421.3
317.31244	21.2
318.00131	46.7
318.23175	90.1
319.22665	617.9
319.26166	943.0
319.6839	19.2
319.80655	14.6
319.90753	25.1
320.19073	100.3
320.26849	36.0
321.21518	45.6
321.27423	232.7
325.23718	40.3
325.28149	60.9
327.22974	359.9
327.27277	125.2
329.2464	146.9
329.28696	310.5
330.09378	30.7
331.26212	550.6
331.3475	6.0
333.23929	193.0
333.27823	993.6
333.3504	20.2
334.24008	24.1
335.22473	268.3
335.2778	57.2
336.95377	40.0
337.23889	380.4
338.18689	24.1
338.29379	110.9
339.17914	72.0
340.18512	28.7
342.24713	30.4
343.26282	323.9
343.30304	135.0
343.34174	11.0
344.26599	168.2
344.33475	6.0
347.25986	395.4
347.28992	268.0
347.31549	100.8
347.74124	39.7
347.7576	65.7
348.17438	47.0
348.4122	41.0
349.27585	28.2
351.23926	34.8
351.28992	79.3
353.25677	48.1
353.32001	112.2
354.32446	9.2
357.28665	69.1
357.35532	18.8
361.23773	38.3
361.27502	292.1
365.24463	192.7
365.32077	65.2
365.72025	26.7
367.2908	84.6
367.33359	421.3
367.91742	17.5
369.28195	33.1
369.31952	43.0
371.28793	131.4
371.32867	224.3
372.10263	11.2
372.31998	94.3
373.08493	18.3
373.33694	92.6
374.34543	46.4
375.19742	51.2
375.32629	54.4
375.34851	67.6
375.94073	24.4
376.40421	52.0
377.31622	129.4
377.3381	79.7
378.30917	70.4
379.44934	5.5
383.20123	28.7
385.31644	106.5
385.34967	451.5
385.80612	6.1
385.88126	6.0
386.35046	22.6
386.49561	12.4
386.62622	35.8
387.32321	296.1
387.36819	185.7
389.34146	1965.1
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390.2659	28.1
390.30997	103.2
390.3476	189.5
390.3837	21.2
391.22867	75.4
392.43744	48.8
394.93253	17.6
395.33124	794.1
396.33456	23.2
396.56308	16.0
399.32184	28.8
399.34674	7.1
402.20621	16.0
403.30194	108.1
403.35638	3845.3
403.44586	10.3
403.58685	6.4
403.87976	119.7
403.92371	13.0
404.3222	52.2
404.36157	282.7
404.67017	28.3
405.33984	53.3
405.38208	105.9
405.9473	49.8
406.17734	27.5
406.38275	93.7
407.24152	29.0
409.26239	35.6
411.31805	21.3
413.28683	37.2
413.34164	4570.7
413.47781	35.4
413.54477	36.7
413.65149	46.4
413.72534	21.7
413.78165	6.2
413.91995	70.2
414.03656	26.1
414.11929	12.2
414.29868	27.2
414.34543	193.1
414.48303	15.8
415.31833	193.3
415.36325	124.7
417.3407	16.1
419.35635	120.2
421.36578	420.1
421.67166	11.6
421.97827	27.2
422.3985	108.1
430.3931	29.8
431.35004	5280.8
431.50385	42.1
431.56161	12.1
431.77115	11.2
432.0433	23.0
432.31207	136.2
432.35269	323.3
432.45123	19.0
432.82028	49.0
435.28107	122.0
436.2774	29.1
439.33209	58.4
439.42224	116.0
449.3096	125.3
449.36017	1278.1
450.05469	21.0
450.32553	32.8
450.3707	196.9
456.26596	68.3
459.21997	126.0
459.28061	6.2
467.19217	100.2
467.25854	206.2
467.31458	1415.5
467.37015	299.0
467.52985	15.2
467.9184	10.6
468.05853	185.4
468.13794	34.4
468.31662	175.3
468.58932	5.0
475.25256	30.2
478.3374	135.4
480.32858	71.9
506.34534	56.6
525.37085	114.5
530.15405	22.1
566.90814	23.8
612.51514	13.1
633.12756	42.2
649.4809	32.0
704.43921	92.0
737.17719	40.0
750.48468	55.1
770.36243	26.0
789.84613	15.0
985.7337	24.7
1104.63306	28.9
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009I9T
PEPMASS=467.373764
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 32.0633; sirius atomic difference: 2C, 8H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009I9T
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009I9T
SCANS=2428
ADDUCT=[M+H]+
EXACTMASS=466.366464038086
FORMULA=N/A
SPLASH=splash10-03xr-4779800000-e549f5e1cf7452eca824
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
38.96371	57.1
43.05449	311.1
43.07537	18.3
55.05546	67.0
57.03416	255.1
57.0699	304.6
61.03888	24.2
62.06001	116.3
67.05515	354.9
67.08609	18.1
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69.58907	17.0
71.08452	361.3
71.10944	17.2
71.39666	34.9
79.05344	98.7
81.06941	403.9
81.09628	12.0
83.08494	373.9
83.15102	23.8
85.06197	98.1
85.09668	27.0
86.09722	91.0
91.05334	301.0
91.0834	11.5
93.06743	23.8
95.0854	700.6
97.10077	417.1
97.14676	7.0
99.07812	413.4
99.11755	8.4
104.10244	69.8
104.94035	87.1
105.06987	375.0
105.11158	14.0
107.08305	69.2
109.05862	64.7
109.09988	231.5
111.11362	28.0
112.11961	130.0
113.09489	236.6
123.07565	120.0
123.11485	307.0
123.14866	6.0
123.19671	114.9
123.35743	32.1
125.09266	95.7
125.13192	30.8
127.07352	113.9
127.11201	135.6
131.08409	73.2
133.0972	71.0
133.47575	36.0
135.07692	118.6
135.11687	137.6
135.14848	7.5
136.11693	109.2
139.10912	197.1
139.14449	75.6
141.08647	21.0
141.12494	188.6
145.10002	183.3
147.07796	63.9
147.11282	121.3
149.09718	45.0
149.13229	431.3
149.17546	30.2
151.1091	40.8
151.14989	66.8
153.02074	128.3
153.09206	142.5
155.10524	836.2
155.17314	7.9
157.10188	30.7
159.10883	17.2
161.12933	99.7
163.10966	347.8
163.14868	137.4
163.50247	6.0
165.08702	54.9
165.16263	151.4
167.0667	58.2
167.10626	49.3
169.09723	158.2
169.13156	10.0
171.1012	133.8
171.13644	36.2
171.98822	19.3
173.13492	124.1
173.6571	41.5
175.1044	80.7
175.14951	53.0
176.92274	43.4
177.09067	82.8
179.13942	59.5
185.13176	136.6
187.14946	286.5
189.15868	111.8
191.17953	181.3
191.22983	9.0
195.0715	134.1
195.61034	28.3
199.14827	59.7
200.02797	89.8
201.16028	131.1
203.14032	132.0
203.17603	224.4
205.19635	95.3
207.05193	25.2
208.06999	63.9
209.11519	86.7
217.15488	41.1
217.18727	69.0
219.13425	73.8
219.172	261.8
221.10793	93.0
221.15431	72.1
221.22894	81.6
223.16962	273.6
223.22345	8.0
230.19649	130.9
230.25052	9.1
231.17358	220.6
231.21036	214.3
231.2635	13.3
233.1546	67.5
233.18851	77.2
235.24814	20.5
237.18152	65.3
237.8324	28.3
239.20683	29.6
243.1716	41.7
243.21245	241.3
243.27538	5.0
243.44887	35.0
245.18655	62.2
245.22159	197.2
250.95386	84.0
251.20297	90.9
252.18933	29.0
253.11601	65.0
259.2049	82.6
259.23239	31.7
260.06613	66.5
260.1604	9.2
261.22174	120.5
261.255	54.4
263.16071	100.0
263.20285	31.0
263.23239	121.8
264.88513	15.2
265.21524	321.5
266.00119	177.5
266.0361	53.3
271.1969	88.5
271.23572	81.8
272.16513	94.0
273.21863	96.7
273.26169	160.3
274.20432	6.0
275.10507	134.7
275.20303	186.0
275.26508	19.0
277.21533	240.7
278.22269	22.4
279.22751	356.7
279.30685	12.1
280.23169	37.6
281.18448	51.9
281.24982	89.0
281.88086	13.4
282.22452	106.7
282.24429	115.0
282.81339	89.9
285.26196	99.9
287.23837	49.0
289.2171	123.0
291.23035	158.4
291.26996	68.2
291.76385	11.1
293.21271	138.3
293.25085	83.0
294.16873	172.4
294.25208	57.1
294.28387	15.4
297.20929	40.4
297.25342	289.8
297.32404	5.1
299.20004	46.4
299.23471	409.7
300.23508	76.2
300.81561	39.6
301.25458	209.8
301.29007	108.0
303.22	50.0
306.17145	34.7
306.20428	65.2
307.26318	176.9
308.2392	42.8
311.27658	76.8
312.19656	53.6
312.79559	12.0
313.08228	10.8
313.25333	133.3
313.57376	19.3
314.35803	28.8
314.42874	40.0
315.26535	220.5
315.30402	51.2
316.27432	95.0
317.24716	1092.5
317.30106	25.1
317.77328	38.7
318.25119	99.8
318.95541	64.9
319.26263	921.1
319.32367	13.1
320.26318	63.8
321.27216	115.2
322.03867	46.3
322.13071	17.1
327.28979	54.2
327.73654	19.0
329.24432	136.0
329.28348	78.8
331.26538	38.4
332.21512	111.5
332.26562	197.0
333.20847	87.3
333.2457	80.7
333.2814	83.4
334.24353	15.2
337.27261	91.7
342.83844	43.0
343.26248	52.0
343.82599	67.0
345.27365	52.1
345.91241	133.6
347.25888	236.1
347.2937	66.6
347.76132	31.9
347.82468	75.2
347.86102	25.2
350.28204	44.5
351.28406	58.9
353.22614	47.6
353.87341	40.1
354.4166	11.2
357.15378	68.2
357.27151	41.3
357.78308	21.2
358.30951	49.1
358.80997	17.4
359.19397	195.7
362.168	163.8
363.77945	38.2
364.13254	50.6
367.32571	164.3
369.98239	97.0
371.32504	148.5
375.03607	53.8
375.93893	16.0
377.32568	128.3
379.2847	18.0
381.08194	42.4
383.23215	77.7
385.30338	87.4
385.34128	154.5
386.31287	41.0
386.75439	34.7
387.32455	35.8
387.35986	70.6
388.33636	100.4
388.81635	39.6
389.33798	733.6
390.29852	57.1
390.56866	56.5
390.75412	16.2
393.31555	25.6
395.13846	36.1
395.32944	545.6
396.29221	128.0
396.33752	76.8
397.29846	42.7
397.31857	33.0
398.073	80.3
398.99307	22.5
403.3573	653.1
403.86841	16.2
404.00818	11.0
404.36005	95.8
404.39203	54.0
405.33435	159.9
405.37219	52.0
407.35132	222.5
409.10538	65.1
409.21512	118.9
409.25494	14.0
413.34155	2594.1
414.12888	35.2
414.3063	875.2
414.85373	12.0
415.28354	6.1
415.35202	55.2
416.88757	40.2
417.25888	142.1
417.81418	170.7
421.26968	19.7
421.35803	23.0
426.21637	97.8
431.34988	1428.7
431.43234	9.3
431.74292	26.1
432.0867	26.7
432.15005	62.7
432.32178	116.0
432.35147	410.2
432.65387	19.2
432.97656	86.6
433.36301	19.0
433.55167	30.4
435.2822	78.1
435.81335	13.0
449.30746	115.2
449.35757	239.5
449.47876	16.7
449.81207	21.0
450.36017	109.8
451.32715	62.0
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467.30652	180.4
467.36386	18.0
468.08643	85.6
468.31107	37.1
494.73483	45.4
606.64465	31.0
951.09595	24.1
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009I9U
PEPMASS=467.373885
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 32.0634; sirius atomic difference: 2C, 8H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009I9U
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009I9U
SCANS=2429
ADDUCT=[M+H]+
EXACTMASS=466.366584721236
FORMULA=N/A
SPLASH=splash10-02ua-5987800000-2d10801821028b4e1ccc
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
41.03868	216.7
41.41931	36.0
43.05436	199.8
43.34065	29.8
46.06599	254.9
55.05396	289.6
55.47676	43.0
57.07008	1219.8
64.90441	53.4
67.05428	748.2
69.06972	751.6
69.09965	18.0
70.0975	49.1
70.118	26.1
71.08577	773.1
71.15849	5.0
75.04425	57.5
79.05482	552.0
79.08238	23.0
81.06954	1109.1
81.09721	23.2
82.07391	78.1
83.05859	46.5
83.08596	1455.1
83.16303	37.2
83.21439	39.1
85.02673	116.2
85.06387	139.7
85.09954	66.1
87.04419	60.9
87.09399	63.9
89.02246	34.6
89.05941	23.8
90.06245	229.1
91.26096	19.1
93.06839	428.2
93.11362	9.4
93.18465	32.3
95.04677	133.0
95.08507	999.5
95.11802	16.1
95.33892	35.6
95.39972	38.5
97.1009	1161.2
97.13644	17.1
98.97308	151.6
99.04539	174.2
99.08037	90.1
101.02045	13.8
101.06059	54.4
105.06623	134.3
107.08556	699.3
107.1328	12.0
109.06858	34.0
109.10028	937.6
111.08082	402.3
111.12477	8.2
113.09484	105.7
119.08821	109.7
121.06301	242.0
121.09894	346.1
123.07872	74.9
123.11673	383.7
123.1571	9.2
123.20341	17.0
124.11779	99.5
124.98859	79.7
125.01141	11.2
125.05947	122.1
125.09676	619.5
125.13192	401.5
126.02561	15.4
126.9691	183.8
127.07693	128.4
129.06647	69.3
131.08534	224.8
131.13393	6.8
131.35907	36.3
133.06247	136.1
133.09819	179.6
133.22789	32.1
133.84178	26.1
135.0797	110.1
135.11479	474.7
135.16391	31.0
137.09538	62.1
137.13025	180.9
139.07452	86.6
139.11137	225.5
139.14825	109.5
141.09077	51.6
141.12523	254.5
143.10603	289.8
145.09808	157.9
147.11867	249.1
147.2733	15.3
149.09492	88.1
149.13126	381.2
151.07729	137.0
151.1105	325.0
151.14784	500.9
151.96306	44.1
153.09189	175.0
153.12508	363.7
153.16037	10.0
155.10622	439.8
156.97682	215.6
157.08182	108.4
157.09627	54.9
160.23695	15.8
161.09206	105.2
161.13289	631.0
161.18935	13.6
162.99548	74.1
163.01091	62.3
163.14806	338.1
165.12579	186.5
165.16145	97.1
166.93578	240.5
166.98259	15.2
167.10529	198.2
167.14241	362.3
169.05469	33.0
170.1097	42.0
170.99594	219.1
171.10222	318.8
171.13792	162.4
173.1304	294.6
173.18063	9.0
173.96367	95.2
175.14671	565.4
177.13849	101.1
177.16316	370.2
177.71024	17.7
179.13959	137.6
180.17862	91.0
181.09927	45.4
181.12398	143.4
181.16487	5.1
182.1209	85.0
183.13641	87.1
184.01367	162.7
184.0695	28.0
187.1088	165.4
187.14778	440.1
187.18224	25.0
187.2057	6.0
189.12848	72.2
189.16328	49.6
191.1422	203.0
191.17688	205.0
192.88654	51.5
193.16147	104.3
193.94525	15.2
195.0656	53.8
195.13815	445.2
195.17546	239.4
195.22833	8.3
195.97319	28.7
197.15036	113.0
199.14035	225.0
200.03242	111.4
200.15163	48.3
200.17386	53.3
201.1613	499.6
201.21899	11.0
201.35753	33.7
203.17664	176.2
203.21684	7.0
205.16023	188.0
205.19292	378.6
207.13704	35.5
207.16251	28.1
207.20912	174.2
208.3201	49.2
209.15221	99.9
209.19449	86.0
213.04442	22.1
213.16252	150.6
215.17961	302.6
217.06046	190.3
217.19693	261.2
218.00351	87.1
219.21501	16.1
221.15009	39.9
221.1884	139.7
221.2234	215.4
223.16704	215.3
223.21292	33.5
223.99409	81.1
225.03712	98.9
226.0592	20.5
227.05757	41.3
227.1795	44.1
227.98935	216.7
228.06065	7.0
228.17279	144.0
229.19289	141.6
229.54945	18.8
231.17189	107.7
231.20447	87.5
233.22626	103.8
234.95343	8.7
235.17014	78.9
235.20358	17.7
235.43227	11.8
235.48727	16.2
237.18306	29.1
237.22156	129.6
237.54749	50.5
237.96568	40.5
238.18892	14.8
239.14937	203.8
239.18065	50.6
243.35762	25.4
244.14297	1166.3
244.21349	15.0
244.95322	33.2
245.0341	17.1
245.11148	76.4
245.15109	1323.0
245.22429	227.8
245.64314	28.1
246.15779	1128.0
246.43562	21.1
247.16698	139.0
247.19998	21.0
247.23662	50.8
249.18871	8.1
249.25507	100.0
253.19202	127.2
255.17218	146.3
259.16837	286.2
259.2027	150.9
259.23508	42.3
261.07367	41.4
261.18716	23.0
261.20929	25.3
261.2645	20.4
262.11075	124.4
262.22403	122.4
263.20035	287.0
263.23193	197.2
265.21509	279.6
265.25217	49.8
265.57343	18.2
266.22992	19.7
268.9357	104.0
269.1864	111.0
269.22726	177.2
271.45935	33.8
272.56091	18.0
273.17966	176.2
273.22046	60.0
273.25446	55.2
275.19226	96.1
275.23599	78.1
275.46124	16.1
276.25635	151.4
277.21799	167.6
277.24777	92.0
279.23294	853.3
281.20935	186.0
282.21988	120.8
282.24969	17.1
283.12128	109.1
283.20447	192.2
283.23285	87.4
283.26453	150.7
285.20245	83.0
285.25479	48.7
286.31308	17.0
287.19653	16.7
287.23843	195.0
287.30048	10.8
287.99915	14.9
288.207	138.9
289.21786	350.9
289.28082	28.6
291.12982	51.3
291.22867	622.9
291.26132	198.2
292.22803	44.8
293.20819	55.4
293.24557	280.2
293.29852	9.0
295.14749	60.0
295.23206	37.6
296.13541	111.9
297.21307	84.0
297.25439	45.0
299.23209	48.7
299.27872	23.1
301.24838	33.6
303.22559	128.3
303.2662	136.7
304.21988	77.0
305.20923	64.0
305.24802	315.2
305.57523	34.5
306.25244	74.1
307.26428	92.0
309.12875	86.0
309.16437	11.1
310.00989	141.1
310.94824	84.1
311.26703	30.0
312.26392	140.9
313.33273	81.3
314.22382	24.3
315.23184	131.2
315.25793	207.7
315.31827	11.2
317.24759	151.4
318.24966	147.0
318.98837	32.0
319.22711	104.7
319.26416	268.3
319.45639	27.2
320.12598	7.1
321.21555	52.7
322.20007	51.4
323.12592	112.0
323.21536	146.3
325.27054	181.3
326.13336	39.6
326.22437	6.5
328.31165	81.5
329.24539	106.3
329.28107	129.0
330.15829	34.6
330.35068	238.6
331.5946	5.0
332.17465	66.6
333.28452	230.6
333.86594	26.2
335.16513	302.7
335.25677	181.8
335.29242	94.2
337.12701	58.0
337.17224	31.3
337.28018	38.4
338.96707	37.0
339.16058	16.7
340.53012	20.9
341.23245	407.3
341.31854	123.1
341.36499	15.1
341.3938	10.0
341.48267	16.1
342.15195	34.7
342.31311	36.2
343.00739	42.1
343.27167	23.0
343.3862	45.3
344.97501	33.6
345.26889	141.2
347.25653	238.8
347.29306	195.0
351.14566	31.2
351.25015	24.7
352.25317	17.1
352.89578	89.3
355.80164	57.5
356.14435	91.7
357.33005	50.0
358.1571	44.4
358.81903	77.1
362.3295	25.1
363.32733	256.0
364.32526	40.1
366.31628	145.8
366.3989	6.0
366.79175	7.2
367.33527	69.8
367.41333	67.1
368.33597	109.8
369.3121	210.6
371.32721	406.0
371.78857	67.1
372.32718	36.0
373.50906	15.4
375.28522	52.0
375.32129	210.4
377.25742	58.7
377.33655	121.0
379.28491	64.1
384.77377	173.6
385.22348	52.3
385.34515	305.3
386.3353	58.3
387.33203	85.2
387.36661	27.6
387.7984	28.9
388.3212	141.4
388.63312	30.4
388.91611	84.6
389.33975	3311.0
389.46439	48.2
389.5592	58.0
389.59073	34.5
389.62897	22.4
389.66898	9.0
390.13727	54.7
390.34576	552.2
390.68857	44.8
391.29263	129.2
391.60428	25.7
393.1373	87.4
393.25439	20.8
394.25125	56.7
395.33038	1047.5
395.39923	32.0
397.05093	80.1
397.2305	35.8
397.30527	36.1
398.71927	70.5
399.2843	52.7
402.98444	16.0
403.26089	22.0
403.31015	65.0
403.35562	1728.3
403.42188	14.0
404.06442	14.0
404.3569	248.2
404.83109	9.2
405.21777	66.6
406.24411	59.0
407.27774	78.9
407.35425	358.5
408.26901	186.1
408.34692	23.7
408.4454	19.0
409.02576	76.8
409.25616	130.9
409.30429	5.1
412.12561	14.0
413.34109	2647.4
413.73526	55.8
413.76242	16.0
414.13007	32.7
414.34363	526.1
414.4696	108.0
414.97205	25.0
415.05707	36.0
415.31125	19.0
417.3385	41.6
418.30115	51.7
419.29034	47.0
421.13101	122.6
421.21338	116.9
421.36914	149.0
422.08749	90.7
422.39005	9.6
431.35068	2310.3
431.50119	10.8
431.6792	45.0
432.02579	31.3
432.35562	80.6
433.28394	6.1
434.97156	95.1
435.18533	149.7
435.27661	8.1
437.1803	37.3
439.17392	59.1
447.22791	38.6
447.2804	40.9
449.28998	10.7
449.36087	760.8
449.53455	24.1
449.57776	11.2
450.02792	38.1
450.10776	34.6
450.28668	71.3
450.3287	16.1
450.37451	94.0
450.43079	5.2
451.30402	109.4
467.02151	104.2
467.13828	559.5
467.22137	8.0
467.26791	135.7
467.31281	3835.3
467.37415	597.9
467.51459	19.1
467.62296	20.0
467.89807	33.2
468.14133	298.6
468.22165	17.0
468.31659	303.2
468.38455	71.5
468.4245	37.0
468.46506	39.5
468.59467	28.2
468.97064	8.9
469.20557	113.0
469.37463	9.6
555.2605	21.1
600.45917	36.0
605.32703	179.1
605.41241	10.3
674.4173	9.0
706.45068	70.2
743.36694	17.3
759.84808	56.1
800.55707	47.1
805.12006	54.2
841.06464	91.2
867.81714	40.4
887.18427	40.4
953.29742	6.1
1061.09583	14.0
1124.33813	33.6
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009I9V
PEPMASS=467.373861
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 32.0634; sirius atomic difference: 2C, 8H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009I9V
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009I9V
SCANS=2430
ADDUCT=[M+H]+
EXACTMASS=466.366560677083
FORMULA=N/A
SPLASH=splash10-015d-6986700000-c550588b4d15e15466b2
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
26.57233	54.0
30.19626	23.0
30.38735	94.7
38.96408	212.3
43.01739	145.8
43.0548	253.2
43.06775	29.7
44.05005	6234.5
44.26206	11.0
44.26907	21.1
44.28505	14.0
45.05238	277.5
46.06427	184.3
51.19118	38.4
55.05398	505.0
57.03278	70.3
57.07056	1116.4
57.10751	14.0
57.1706	11.1
58.07181	69.7
62.06127	71.5
67.05444	942.0
67.08259	16.1
69.06957	2114.3
69.18671	44.7
69.21828	9.2
69.25335	63.4
70.07275	178.5
70.95692	38.7
71.08591	873.7
71.12338	9.1
78.42241	8.0
79.05445	287.2
79.08592	18.1
80.06092	92.3
81.06978	1752.8
81.13083	5.1
81.81196	36.9
82.07445	255.6
82.11417	5.0
83.04914	237.0
83.08543	2000.1
83.12251	30.3
83.19047	95.5
83.26208	13.1
83.33886	35.2
84.08056	74.6
85.02895	601.1
85.06365	252.6
85.10157	751.7
85.13978	11.7
85.34706	22.0
85.41144	27.2
87.02682	103.1
87.06152	8.0
93.06932	223.6
95.08591	1612.8
95.4228	50.5
96.08747	100.8
97.06353	50.6
97.10165	2817.7
98.10644	91.9
98.50198	15.0
98.98553	331.1
99.0806	56.0
99.443	12.1
101.01998	42.5
103.03712	92.9
103.2589	10.3
103.97063	18.6
105.06838	300.1
105.10818	6.0
105.31863	22.0
107.04993	138.4
107.08621	401.5
107.1273	5.1
109.06392	377.7
109.10043	2154.4
109.15736	30.1
109.62869	21.5
111.08022	349.1
111.11539	823.3
111.15356	21.1
113.09669	793.4
115.03765	175.0
115.05137	184.8
115.0742	112.0
115.48675	25.1
117.06835	117.4
117.37227	29.2
119.08505	649.7
119.22942	10.2
119.70044	15.7
121.06615	246.9
121.10129	756.1
121.13181	26.2
121.38067	23.0
121.50345	42.0
123.07966	227.2
123.11628	2056.7
123.27303	17.4
125.05566	67.6
125.09559	520.7
125.13168	300.8
125.22678	21.9
127.07501	258.6
127.11262	16.5
129.06902	261.9
129.08667	121.2
129.11366	25.4
129.24803	74.0
131.08438	195.1
131.52708	9.6
133.10147	861.8
133.15454	15.5
133.68121	13.1
135.07948	278.4
135.11545	852.7
135.15384	17.6
137.05522	33.0
137.09332	250.3
137.13087	283.7
137.16257	6.5
139.07498	144.5
139.11162	494.2
139.54602	35.3
140.98538	113.7
141.09163	327.7
141.12793	257.3
141.29318	13.2
141.4503	23.1
141.52063	27.7
142.02596	214.0
143.02887	70.7
143.07619	44.0
143.10191	44.1
143.23193	8.3
145.09795	240.3
146.08694	33.0
147.08069	64.4
147.1154	1177.1
147.16083	16.7
147.29929	23.4
147.41579	91.2
147.44017	28.5
147.87869	19.0
148.11987	57.0
149.09904	22.2
149.13095	762.2
149.26082	18.9
149.35402	6.0
149.38235	32.7
150.13756	100.1
151.07207	204.1
151.11189	684.1
151.1468	417.1
151.79916	27.7
152.14937	62.7
153.09012	176.8
153.12643	350.0
153.16183	19.0
154.12994	187.9
155.01077	487.1
155.05559	7.1
155.10645	407.5
155.25919	9.0
156.01094	214.7
156.10803	135.7
157.1037	84.0
157.18979	116.8
157.5909	28.5
159.11719	185.0
161.09659	161.9
161.13385	249.6
161.32002	31.8
161.34189	23.8
162.13074	84.7
163.11319	444.0
163.14525	371.2
163.24121	23.2
163.46567	10.0
163.69472	10.0
164.1521	122.6
165.12682	242.3
165.16174	158.2
167.10683	21.3
167.14046	373.0
167.78683	27.2
168.1788	57.0
169.11771	398.5
169.7744	64.2
171.10147	279.4
171.11493	227.0
173.13393	607.4
173.18301	22.0
173.51949	8.1
174.13496	50.0
175.14684	826.2
177.13115	109.1
177.16351	430.2
179.10442	232.1
179.14224	547.5
179.17653	190.3
179.21838	10.0
181.12119	342.8
181.15201	138.1
181.41341	44.8
183.11314	109.2
183.13455	139.3
183.16922	53.1
184.07153	506.0
184.13527	17.1
185.12837	140.5
186.13203	37.8
187.1037	13.5
187.1514	92.2
187.98325	20.1
189.08746	244.1
189.12454	195.8
189.16229	1151.2
189.34654	26.6
189.49188	15.0
189.51582	37.0
190.16751	23.2
190.82483	31.2
191.14264	104.1
191.43094	38.2
192.02361	91.2
193.12138	49.8
193.15465	103.2
193.19441	95.0
193.47095	12.1
195.06776	180.3
195.11221	88.8
195.13625	266.6
195.17278	136.0
197.78961	15.1
198.05656	106.3
199.14569	205.6
199.83478	63.5
201.16202	355.5
203.13765	40.1
203.17973	419.1
203.24423	6.6
203.57901	53.0
204.17979	38.2
205.12263	134.4
205.15666	117.0
206.03766	70.0
206.40932	36.8
207.136	191.3
207.17485	175.3
207.20761	142.1
207.73358	20.0
209.07858	44.0
209.1515	205.7
209.19493	5.1
210.0491	8.0
211.15039	25.0
213.13625	38.5
213.16393	188.7
215.14157	92.3
215.17992	271.7
215.51744	12.6
217.16151	202.6
217.19489	335.8
219.1346	25.2
219.17358	195.8
219.20749	208.9
221.11426	148.0
221.15729	257.6
221.18701	224.7
221.22618	189.3
221.63168	66.0
222.1924	163.7
222.2531	8.0
223.09628	36.5
223.17171	260.5
223.20262	225.8
224.9641	166.2
228.14177	98.8
229.19653	168.3
231.21107	191.4
232.43129	32.9
232.86943	18.5
233.15741	97.4
233.19173	192.0
233.22833	223.7
234.18755	109.5
235.06738	30.3
235.16788	84.8
235.20454	120.0
235.24361	145.2
235.38702	7.0
235.62675	80.8
236.00664	76.0
237.11009	190.6
237.14958	81.3
237.18298	168.4
237.32776	26.0
237.48441	21.5
237.81062	16.0
240.15994	45.8
241.15657	133.3
241.18913	303.6
243.13361	91.0
243.2075	75.8
244.14241	426.3
245.06723	57.8
245.15053	567.7
245.22704	858.7
245.50804	18.0
245.70604	10.9
245.9171	44.6
245.9718	6.0
246.07512	13.0
246.15758	511.2
246.19429	62.0
246.35252	33.2
246.46252	16.0
247.06956	112.1
247.16306	161.1
247.19618	37.1
247.23625	100.4
249.04018	77.2
249.18242	44.2
249.21858	240.4
249.25305	255.2
250.25494	36.0
251.15796	18.1
251.20724	48.4
252.19969	119.5
252.23296	14.1
255.16533	152.2
255.20923	212.1
257.2261	200.6
257.85965	5.2
257.93216	18.1
259.19604	24.9
259.24115	198.0
259.63287	28.0
260.08353	432.7
261.1922	50.3
261.21924	244.2
261.25906	118.1
262.00507	19.0
262.03873	41.7
263.16049	77.9
263.19913	140.3
263.23428	516.9
263.27573	206.4
263.91708	78.4
264.16528	14.3
265.21411	627.6
265.25439	160.3
266.1976	134.2
266.2189	107.0
268.20184	48.2
269.08707	60.8
269.21994	60.5
269.9541	18.4
271.20102	83.0
271.23825	171.8
273.08228	98.3
273.17502	10.5
273.21997	149.2
273.25867	369.8
274.11533	59.8
274.22379	71.1
274.25333	113.8
274.72882	23.3
275.19754	115.9
275.23438	67.2
275.27362	80.4
275.97446	23.1
276.42609	13.0
277.2077	53.5
277.24896	235.4
279.17343	38.0
279.23343	404.8
279.27109	281.9
279.32721	13.0
280.22244	142.0
280.26709	161.4
281.21667	30.0
283.20139	125.9
283.24387	27.1
283.26151	10.0
284.17557	62.1
284.26492	119.2
284.28265	70.8
285.15677	107.1
285.21457	71.2
285.25333	86.1
286.09793	47.7
287.20319	140.1
287.23709	207.6
287.27274	341.4
287.33786	23.1
287.73886	17.2
288.27338	73.8
288.65985	31.0
289.21591	431.4
289.2518	132.7
289.58932	82.0
289.67056	11.2
290.01389	54.3
291.06015	56.0
291.23169	2342.9
291.37811	27.3
292.22812	32.2
293.21054	510.1
293.24127	228.2
293.28497	171.4
293.52081	53.0
293.86624	28.7
294.25162	198.6
294.31458	1191.8
294.37833	12.0
294.6163	8.1
295.22546	14.0
295.31796	5345.1
295.4115	52.1
295.57809	9.1
295.74106	80.2
295.87112	30.5
296.05533	34.3
296.11728	20.2
296.14636	21.0
296.23776	59.9
296.32321	285.7
297.09088	52.0
297.21661	283.5
297.30249	7.0
297.66837	16.0
299.10074	37.9
299.12378	8.1
299.2355	125.7
299.27069	78.8
300.16159	20.4
300.20499	137.0
300.49335	56.7
301.21661	442.1
301.25024	314.0
301.30331	8.1
301.5213	33.1
302.22134	110.2
302.24988	169.0
302.2879	16.0
303.22821	362.1
303.30615	30.2
304.26886	69.1
305.18527	19.8
305.24902	624.9
306.21188	119.4
306.24963	88.0
307.22302	143.2
307.26242	115.3
307.28943	65.1
307.86475	64.2
309.16855	172.2
309.24323	148.1
309.27121	145.8
309.65433	27.1
310.24063	122.7
311.24057	46.3
311.267	57.8
311.46835	9.0
311.6275	28.3
311.6954	40.2
312.11798	36.3
312.32565	381.5
313.03278	46.5
313.24435	292.4
313.32812	1940.6
313.42307	5.1
313.64539	52.1
313.79324	28.0
313.97586	57.6
314.01437	30.0
314.12531	24.3
314.21161	23.0
314.3259	118.5
314.9884	21.8
315.22931	186.3
315.2662	114.2
316.18109	13.0
317.24377	432.3
317.31268	10.1
317.48743	46.2
318.12573	16.0
319.22699	440.2
319.26196	783.7
319.32837	8.2
319.48557	23.0
320.11502	88.5
320.22992	189.3
320.26331	149.1
320.62967	33.7
321.27081	111.0
323.10132	83.6
323.21561	205.8
323.26904	17.0
324.07678	22.0
324.24124	59.7
325.24915	163.4
326.43527	80.2
327.26651	96.6
328.14078	37.7
329.24484	285.0
329.28052	235.4
330.28546	13.6
330.32736	21.4
331.26505	284.2
331.32986	7.3
332.26208	52.9
333.27698	889.8
333.3324	19.1
333.4845	9.0
333.6991	23.5
333.82077	27.3
334.28656	128.9
334.54721	6.4
335.24942	191.2
335.28946	299.0
336.29239	63.0
337.23334	183.1
340.26926	120.1
341.11014	23.5
343.12985	16.1
343.26035	234.5
343.28979	110.9
343.33481	100.0
343.69052	7.0
343.81995	113.6
344.271	39.8
344.29681	13.0
345.18787	13.0
345.21371	32.0
345.28293	208.8
345.3494	7.0
346.29123	25.7
347.25851	131.0
347.29102	384.6
347.31735	210.2
348.42593	11.0
349.3613	5.0
351.29666	12.0
353.31894	60.8
353.82684	19.0
355.1702	14.0
355.23169	58.0
357.17853	98.4
357.27136	36.2
357.86896	15.5
358.1716	33.1
359.28473	45.4
361.27597	101.0
361.5426	15.4
363.31659	19.7
365.3024	48.5
367.12329	90.4
367.3345	354.3
367.79816	13.4
369.30667	60.5
369.34711	38.8
371.33435	235.0
371.79367	85.6
375.28574	130.0
375.32071	130.5
376.5127	16.2
377.10751	103.3
377.31851	260.0
378.69354	21.0
379.28329	79.5
379.3381	10.3
380.20682	24.2
381.08115	12.1
381.31894	23.9
383.36554	10.0
384.33142	93.1
385.30856	37.4
385.34409	1377.2
386.30661	68.4
386.34912	127.4
387.30682	86.0
387.35626	94.8
388.61325	46.0
389.34113	2548.5
389.62448	7.8
390.17725	9.1
390.30621	57.4
390.34433	390.1
390.41061	18.1
392.27707	74.7
393.10901	17.2
393.18671	87.9
393.24002	8.0
393.29367	822.8
393.37796	6.0
393.46762	16.0
394.19226	11.0
395.20816	117.0
395.32953	620.5
396.32861	53.3
396.94485	17.2
397.30484	38.0
399.28009	56.9
400.04111	13.0
401.3436	101.6
403.17914	194.5
403.28085	136.7
403.35727	2212.8
403.52792	12.6
403.69058	9.8
403.79898	10.2
403.86383	18.5
404.01837	39.8
404.09244	41.0
404.21088	7.3
404.32291	76.0
404.35431	458.2
404.58203	54.6
404.64612	95.7
405.36475	237.0
405.75745	135.7
407.34735	185.8
408.29065	26.2
408.34726	27.9
410.18311	20.6
413.28912	61.7
413.34106	4160.8
413.43719	12.0
413.53262	57.2
413.67679	43.0
413.79059	14.7
414.0513	44.0
414.21451	31.2
414.26254	56.7
414.34323	473.1
414.52597	10.2
414.69446	54.8
415.07135	6.0
417.32977	90.3
417.37363	25.1
421.30933	95.1
421.36798	151.2
422.64374	56.0
424.28918	59.5
426.14215	115.7
426.18405	15.1
431.35126	4449.7
431.43311	116.4
431.51819	46.6
431.61444	10.7
431.67108	31.6
431.95291	10.0
432.13361	23.0
432.24292	38.5
432.32098	64.1
432.35043	378.5
432.46622	16.1
432.53131	12.0
432.99237	23.1
433.58063	10.1
435.29568	75.6
439.97681	12.0
446.21301	28.1
447.19067	56.0
448.30676	9.3
449.23874	31.1
449.31924	2117.1
449.3605	2076.8
449.61969	35.8
449.67227	27.0
449.94269	10.3
450.09271	14.1
450.18124	6.0
450.32895	75.7
450.36224	442.5
450.77182	58.0
450.84561	21.0
461.18747	129.9
465.19928	123.0
467.21973	286.6
467.31735	8588.6
467.58234	20.1
467.62378	44.6
467.65311	67.7
467.75659	90.7
467.84021	99.2
467.88318	39.1
468.20798	86.0
468.32205	336.7
468.43246	24.0
468.48514	12.0
468.54575	49.6
468.79382	40.7
468.83875	58.7
468.92661	59.7
468.95221	21.0
469.1059	43.2
469.25381	20.0
478.32855	59.2
494.34348	58.4
502.16583	40.0
504.20184	37.1
504.32773	27.1
513.65515	8.0
528.94708	13.1
549.14075	134.4
549.22876	6.1
592.65405	15.3
604.19263	55.5
741.97058	67.4
751.47687	16.1
760.86749	12.0
763.19287	143.5
858.05652	43.5
906.94318	88.9
1094.90234	19.3
1166.43958	47.6
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009I9W
PEPMASS=467.373953
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 32.0635; sirius atomic difference: 2C, 8H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009I9W
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009I9W
SCANS=2431
ADDUCT=[M+H]+
EXACTMASS=466.36665324707
FORMULA=N/A
SPLASH=splash10-01q9-6987600000-14feee46426d35abde69
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
40.96148	126.6
43.05462	421.5
43.08293	8.0
43.16284	45.0
46.06553	69.5
51.02183	78.6
55.05425	441.6
57.03439	204.6
57.07003	671.1
57.09996	22.1
57.29945	51.0
58.07168	77.3
67.05498	1624.0
67.08833	41.5
69.07008	776.4
69.11109	9.1
69.23572	25.2
71.04784	112.3
71.08537	1479.4
72.08727	200.1
77.43079	34.1
78.42496	48.4
79.05197	88.2
81.06951	2123.2
81.10127	37.0
81.21845	28.0
81.76833	16.0
83.05002	400.0
83.08575	895.4
83.14621	33.9
84.08653	58.4
85.02831	637.6
85.06345	377.0
85.10097	308.7
85.30454	36.4
85.31352	22.7
85.39975	17.1
85.6273	73.1
91.05404	150.5
93.07133	837.8
93.10655	19.3
95.08549	1130.1
95.12142	12.1
95.43448	42.5
96.09156	212.4
96.1249	8.0
97.06428	160.3
97.10052	570.2
97.13987	19.0
99.07996	275.7
99.10908	12.8
104.10422	152.2
104.15121	8.0
105.07155	126.1
107.08706	99.2
107.28086	44.5
109.10098	1095.9
109.15088	9.2
109.2952	22.1
109.57333	24.7
110.10249	19.7
111.07906	216.8
111.1156	476.3
113.09673	679.6
113.73494	5.0
115.07231	42.5
115.56816	48.0
119.0866	528.4
121.06399	338.2
121.10162	622.0
122.10435	188.4
123.07832	492.1
123.11658	1190.6
123.26696	41.3
124.08235	207.4
124.11952	22.3
125.09818	41.5
125.12893	128.0
127.076	79.3
129.07011	105.4
130.05782	124.4
131.08589	154.8
133.06059	98.1
133.10133	215.0
133.12785	14.4
135.11417	181.4
137.05583	123.4
137.09512	119.0
137.13121	477.1
139.10968	479.6
139.15271	61.5
141.12659	813.9
141.98399	21.0
143.0661	37.5
144.10909	61.4
145.09807	170.4
147.08067	91.5
147.1187	502.5
147.1664	5.6
149.13309	451.3
150.09653	104.2
150.13626	300.5
151.11234	589.3
151.14824	110.4
153.08498	22.5
153.1277	344.5
153.17319	14.1
155.10519	463.3
155.15509	27.0
157.0813	67.7
157.10231	83.1
159.08258	26.2
159.11537	327.6
159.15704	6.0
161.08978	57.3
161.13197	234.4
162.1333	87.0
163.1078	40.2
163.14635	303.6
163.19264	8.2
165.12527	473.7
165.16232	123.6
167.10719	52.7
167.13797	146.1
167.18135	12.3
167.31436	31.8
169.08755	61.8
169.9998	29.4
171.11452	529.8
171.1368	256.8
172.13457	53.1
173.12814	208.3
174.10167	30.4
175.14661	543.0
177.12517	231.4
177.16339	458.9
177.20793	14.0
178.09531	102.4
178.99507	38.6
179.1049	93.3
179.14421	116.0
179.17596	222.9
181.10939	82.6
181.15559	128.1
181.2018	8.2
184.07184	246.6
184.13039	7.1
184.15871	33.3
185.10849	7.0
185.13277	106.2
185.15356	246.5
185.48282	38.7
186.98685	20.0
187.00743	120.2
187.03458	15.0
187.15198	76.4
189.12856	254.0
189.16458	488.6
191.13524	189.5
191.17892	158.0
191.21416	10.2
193.15648	240.9
193.26776	23.5
193.66	49.4
194.16476	51.5
195.13004	128.8
196.14084	24.1
197.1506	121.0
199.14616	98.7
199.16486	97.9
200.16969	69.8
201.12866	85.8
201.16109	142.2
201.53972	23.2
203.10706	63.6
203.14215	220.0
203.17735	178.0
204.1857	72.7
205.12492	27.0
205.15448	136.2
205.18602	29.9
206.1971	92.0
207.13698	285.2
207.1682	119.3
207.20572	74.7
209.06619	185.6
209.12808	224.0
209.15309	476.2
209.20418	17.0
209.49112	9.4
213.12558	37.2
213.16757	55.8
213.19667	7.1
215.14087	145.1
215.17195	12.0
217.11925	22.1
217.16049	119.0
217.19418	32.8
217.29762	17.8
219.13573	72.9
219.17039	168.7
219.20607	84.4
220.02414	35.9
221.15802	79.5
221.19273	149.2
221.22699	57.9
221.24748	19.3
223.14034	36.1
223.16922	321.6
223.30681	33.4
227.17397	49.0
228.18199	92.5
229.1543	46.1
229.19521	45.5
231.13448	147.2
231.17506	279.1
233.18716	338.0
233.22665	181.4
234.15068	43.8
235.13165	109.6
235.16582	109.7
235.2065	107.7
237.15707	138.6
237.18306	626.1
237.24185	11.1
241.18964	165.1
243.21153	318.6
243.87511	109.9
245.15559	241.5
245.18716	254.7
245.22174	263.6
245.28986	5.0
245.71495	14.2
246.07047	100.3
247.16948	142.8
247.19666	105.2
247.23845	20.9
248.2417	146.0
248.28001	13.1
248.90326	28.2
249.14656	214.2
249.18237	122.7
249.24902	14.2
250.29901	16.2
250.97081	11.6
251.19925	461.3
253.19572	42.7
255.17712	106.9
255.20605	79.6
256.43799	34.9
257.1846	98.0
257.22409	373.0
257.26971	22.0
257.45193	20.1
257.58029	5.6
259.17319	19.7
259.19705	34.5
259.23499	37.0
259.51514	23.9
259.60745	16.0
261.21918	390.5
261.25912	226.3
263.1936	249.1
263.24054	289.9
263.27011	181.8
264.23361	91.0
264.78537	29.9
265.21368	287.9
266.35098	58.3
267.15137	255.4
267.20065	12.1
267.2341	15.0
268.68695	16.0
269.22974	85.6
271.24387	161.0
273.19031	117.8
273.21576	228.4
273.26077	212.1
273.32306	6.2
273.54788	46.4
273.70486	49.1
273.905	21.1
275.20248	44.6
275.23267	129.6
275.26257	30.1
276.23514	39.4
277.21606	395.9
277.28784	6.1
277.35281	42.7
279.10178	112.9
279.20227	21.0
279.23013	845.8
279.29526	8.1
280.02219	30.1
280.1915	43.0
280.23907	125.0
280.354	19.1
281.22443	116.3
283.04617	106.4
283.21304	197.0
285.255	177.0
287.23575	495.2
287.27005	222.0
287.30392	22.2
288.22302	150.2
288.27362	142.6
288.38156	21.1
289.21399	264.9
289.25607	93.5
289.28128	91.1
290.12573	109.0
291.23312	1185.2
291.33636	60.1
291.44946	10.3
292.19189	33.8
292.23273	125.4
292.50687	28.0
293.21091	500.8
293.24799	529.0
293.56055	26.8
294.00757	18.4
294.2485	56.3
294.65216	73.4
295.19156	278.1
295.23761	14.1
295.26111	13.0
297.25507	234.4
297.32034	8.1
299.23553	86.3
299.27115	90.3
301.16727	14.9
301.21539	272.9
301.2493	257.4
302.28781	6.0
303.18604	69.7
303.22983	449.4
303.263	210.0
303.81714	15.0
305.21448	202.0
305.24738	491.9
305.76831	10.0
307.21729	22.1
307.26068	419.0
307.34637	5.0
308.23691	51.1
308.25983	75.2
309.21472	87.4
309.2406	294.1
309.28879	8.1
311.23877	243.0
313.17734	57.1
313.24908	412.2
313.33115	8.2
315.22754	145.2
315.26724	226.0
316.24271	24.1
317.24741	912.7
317.39386	20.1
318.19437	74.3
318.24338	12.0
318.2868	19.2
318.38089	62.3
318.74591	20.3
318.91992	15.0
318.99405	36.0
319.19501	76.5
319.22495	608.0
319.26169	725.0
319.34125	31.6
320.07617	8.3
320.16498	33.3
320.26248	92.1
321.24124	131.7
321.2757	313.3
322.27029	103.7
323.23358	99.0
325.24417	50.1
325.41525	14.4
326.25919	74.0
327.26575	130.7
327.32123	12.1
329.05396	79.1
329.24402	302.1
329.28046	127.3
331.26111	175.7
331.31274	6.4
333.2793	365.1
333.63226	9.8
333.845	12.9
334.15106	23.2
335.26477	52.1
335.53656	10.8
335.81897	20.4
336.14087	9.8
337.23505	403.1
337.92517	35.2
339.24368	28.7
339.30768	118.0
342.28748	124.4
343.26498	40.2
343.3038	53.1
345.27939	84.2
346.28348	54.8
347.25653	114.2
347.29254	323.9
347.32352	191.1
347.37949	8.2
348.2919	66.9
349.21686	114.2
349.27554	48.6
349.81122	15.1
350.29291	115.7
351.24628	64.1
351.29544	289.1
352.74481	33.9
353.10852	34.0
353.23288	12.3
357.27646	48.1
357.3168	103.2
357.35666	37.1
359.28653	53.3
359.32336	69.2
359.36356	11.0
362.27017	14.5
364.35803	28.2
364.76285	27.3
364.78629	5.5
365.27463	53.0
367.12488	65.3
367.32635	335.0
367.39792	12.1
369.34183	71.8
371.25418	56.0
371.32376	84.1
371.79028	36.5
372.28815	71.8
372.31442	9.2
375.27228	61.8
375.3266	44.8
375.36163	116.5
375.43463	5.1
375.70392	76.3
377.9379	22.0
378.27701	137.8
378.32538	66.6
383.27667	104.2
383.33258	106.7
383.4061	12.1
384.32617	9.1
385.34717	551.8
386.3147	75.1
387.31857	98.2
388.80179	79.8
389.33829	1173.9
389.68286	13.6
389.90131	20.2
389.95044	5.0
390.34143	311.7
391.35938	37.3
395.33206	894.2
395.41769	11.2
395.44958	17.1
395.65707	13.0
395.86047	67.8
396.31168	17.5
396.34244	22.2
396.44608	30.1
396.59317	22.7
396.80713	46.5
399.29214	79.3
403.35748	1730.6
403.88947	29.6
404.12628	55.6
404.19003	12.2
404.31717	60.2
404.36856	241.3
404.43594	5.0
404.46985	16.1
405.31833	87.2
405.37122	127.1
407.35458	95.8
410.13348	12.1
411.32306	117.1
411.83267	32.0
413.2963	113.3
413.33994	3493.7
413.43607	16.0
413.62735	17.8
413.83115	52.0
414.10098	6.0
414.34314	504.5
414.39832	156.1
414.96478	13.0
415.29034	20.5
415.3255	50.9
416.35687	73.2
417.33524	106.5
417.79056	6.2
421.30063	16.0
421.37079	139.2
421.68344	14.7
421.7933	11.2
422.16397	44.4
423.20218	91.0
426.13739	91.2
431.35162	3639.6
431.64188	17.0
431.79929	12.6
431.96783	20.3
432.3562	58.0
432.58887	14.0
433.04617	62.7
435.28369	16.1
435.58847	26.2
436.18555	187.4
447.78613	15.0
449.05264	28.0
449.36118	1709.5
449.50266	19.8
449.68854	15.1
449.81961	20.8
450.22903	88.0
450.27686	47.2
450.3688	53.3
466.65823	80.0
467.26505	161.7
467.30661	605.2
467.36682	284.0
467.6604	28.2
467.90289	41.4
468.05725	28.9
468.31219	383.3
468.37442	145.2
468.43216	52.0
469.99847	45.1
480.8598	14.3
517.24738	56.4
522.23907	88.7
524.3772	41.8
614.35968	56.2
647.93225	23.0
651.2085	34.0
751.48767	28.9
765.42059	20.0
1165.48364	22.1
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009I9X
PEPMASS=467.374062
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 32.0636; sirius atomic difference: 2C, 8H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009I9X
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009I9X
SCANS=2432
ADDUCT=[M+H]+
EXACTMASS=466.366761584473
FORMULA=N/A
SPLASH=splash10-01q9-5976400000-95f253b44528b1c08bf7
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
39.44033	35.0
41.03981	465.3
41.0659	19.2
43.0541	557.4
43.18556	16.0
43.34568	32.0
44.04905	243.3
44.07696	7.2
46.0654	134.4
47.86984	37.2
53.03862	96.2
55.01672	243.1
55.05446	850.3
55.09232	7.1
55.3291	55.1
57.03337	60.2
57.07032	3328.8
57.09904	70.8
57.15355	29.4
57.24928	19.0
57.27691	37.1
57.3047	53.6
63.83311	31.5
65.17619	29.0
67.05434	3383.8
67.40884	42.9
67.43879	58.1
68.05677	128.3
68.99628	9.8
69.03276	67.4
69.06959	2066.3
69.09955	46.2
69.65557	15.3
71.04869	407.9
71.08575	595.6
71.12884	19.1
72.07797	14.0
73.45643	104.6
74.09734	421.3
74.54779	7.2
75.04415	16.7
77.03835	150.8
77.06734	5.2
79.05314	614.7
81.03335	261.6
81.06981	4784.4
81.22809	30.9
81.63244	17.0
81.72543	21.5
82.00074	16.0
82.07281	45.3
83.04993	95.1
83.08553	2730.5
83.22368	42.0
83.35065	10.1
84.0871	77.9
84.67983	17.2
85.02795	2743.6
85.06377	176.2
85.10073	841.7
85.18317	46.9
86.09738	446.7
87.04239	159.2
87.08117	132.3
89.02282	176.0
90.06194	166.0
90.97277	54.4
91.05332	295.4
91.58659	15.0
93.07039	865.6
93.10374	16.0
93.52702	10.0
95.08506	3694.3
95.13776	12.3
95.20257	53.0
96.08718	87.9
97.06434	520.5
97.1002	2005.9
97.14646	12.0
97.40321	33.1
98.10302	114.5
98.55339	39.1
99.04437	187.0
99.07976	322.3
101.06147	80.1
101.25409	23.2
102.97522	12.4
103.0387	561.6
103.08414	9.0
103.18017	10.2
104.04166	170.1
104.105	85.0
105.06931	585.6
107.04865	295.4
107.08558	1135.0
107.12553	10.1
109.0611	62.3
109.10036	2706.3
109.147	7.3
109.30907	23.2
109.36763	13.4
109.93016	26.6
110.72539	14.7
111.04396	212.2
111.0791	206.4
111.11729	1907.2
111.16441	10.0
111.33352	30.7
112.11865	181.5
112.75352	9.4
113.0577	116.1
113.09542	927.8
113.13177	33.2
114.09911	158.3
115.07279	95.4
119.08544	662.6
119.38471	22.2
121.06438	325.7
121.10017	1018.3
121.1429	12.0
122.42845	29.2
123.08047	388.5
123.11694	3288.1
123.1718	18.0
123.26405	6.4
123.71601	22.0
124.11572	48.0
125.05894	281.0
125.09505	1404.9
125.12447	244.4
125.1757	43.5
125.33133	16.3
125.99814	33.0
126.01766	23.7
126.1038	226.0
126.16586	6.1
127.07436	157.5
127.11127	615.5
127.33649	7.0
128.07686	191.1
128.11467	27.0
129.06972	210.6
129.09148	135.0
129.21126	28.0
131.08371	733.6
131.12422	18.4
131.51515	15.1
133.10005	2181.5
133.16638	11.1
133.60075	71.1
134.09904	36.6
135.07933	464.3
135.1165	1526.1
135.58508	16.1
136.08398	89.8
137.09607	407.0
137.13254	1104.6
137.85413	31.1
139.07339	292.4
139.11034	762.3
139.29645	12.9
140.08002	41.0
141.08722	166.8
141.12679	644.4
141.4539	8.0
142.02116	27.0
143.06969	316.4
143.10545	68.3
144.07335	21.0
145.10104	644.3
145.14639	17.1
145.50693	47.8
146.05296	40.8
146.10561	95.3
146.2041	5.0
147.07825	112.1
147.11626	1211.9
147.17061	14.1
148.11655	176.2
148.16594	5.0
148.70189	15.8
149.05594	98.4
149.09523	417.6
149.13068	421.6
149.17508	20.0
149.61714	9.0
149.70581	21.1
151.07454	572.0
151.11092	1791.8
151.14812	783.8
151.22636	154.9
151.34189	9.4
152.1496	264.4
152.19754	12.1
153.05249	29.0
153.09044	332.5
153.12689	339.8
153.69405	12.0
155.10773	249.0
155.14238	168.6
157.08784	383.5
159.11682	735.3
159.21967	12.3
159.25758	16.1
161.09901	210.1
161.13161	811.5
161.19305	65.3
161.39894	40.3
163.11192	241.1
163.14853	731.4
163.29434	38.7
163.69879	29.2
165.09276	167.3
165.12701	725.5
165.16351	397.5
165.20129	16.1
167.10736	801.1
167.14023	259.9
168.10608	17.5
168.14395	39.6
169.09987	89.4
169.11957	624.2
171.10408	559.1
171.12929	211.0
171.83276	8.0
172.00156	62.0
172.02579	56.7
172.10194	64.0
172.38083	41.3
173.13268	1160.6
173.18233	12.1
174.13371	50.0
175.1116	125.8
175.1479	1302.4
176.08049	175.2
177.12718	475.0
177.16328	989.6
177.2133	18.6
177.49016	24.0
178.13191	84.3
178.20465	15.4
179.10565	159.6
179.14278	692.2
179.18062	160.0
179.42271	22.2
179.50348	12.0
179.72163	25.6
180.18341	115.5
181.09801	109.6
181.12013	290.9
181.15813	393.0
181.1967	93.2
181.30966	25.0
182.11826	127.3
182.16193	28.2
183.11176	78.1
183.13721	174.7
183.17065	15.2
184.06825	272.1
184.32822	39.0
185.0844	29.0
185.12735	477.8
185.75491	17.7
187.00465	121.3
187.03453	192.1
187.07523	8.1
187.11171	180.8
187.14583	435.3
187.20471	28.2
187.75729	55.2
188.06944	148.4
189.12746	229.7
189.16367	820.2
189.26331	53.5
189.37227	24.4
189.50304	31.1
189.72162	24.7
190.13383	165.4
190.16998	180.2
191.1429	590.1
191.17816	336.9
193.12369	168.6
193.16014	449.7
193.19664	656.3
193.25322	14.2
195.13832	863.6
195.17264	423.1
195.2184	10.9
196.12538	68.4
196.15498	12.0
196.40935	11.5
197.1528	435.9
197.66286	9.1
199.14711	630.5
200.20357	31.2
201.12547	100.6
201.16219	684.5
202.16475	276.3
202.22731	13.4
203.1039	143.9
203.14565	121.6
203.17677	231.0
203.56349	19.0
204.14336	121.2
204.17708	108.6
205.11731	146.6
205.15866	931.2
205.19507	349.4
205.25394	13.0
206.19165	32.0
206.24692	21.2
207.13712	373.1
207.17485	737.0
207.21185	172.0
207.26416	14.0
208.14001	153.3
208.2142	235.7
209.12863	134.1
209.15297	648.0
209.56096	9.1
209.72713	9.0
210.03195	122.8
211.16667	56.3
212.03775	161.8
213.12584	74.3
213.16199	362.5
213.2168	7.2
215.14116	61.0
215.17642	234.0
216.17348	110.7
216.47955	54.9
217.11781	83.2
217.16037	144.2
217.19327	300.7
219.09917	17.5
219.13742	53.4
219.17413	459.1
219.20937	554.7
219.26305	8.9
219.97197	16.1
220.14062	67.3
220.21581	130.3
220.52419	21.4
221.15143	189.8
221.19008	131.4
221.22028	51.3
221.7498	41.0
221.81244	30.1
222.14865	41.0
222.17796	100.7
223.16728	818.1
223.20747	55.0
223.24371	14.1
224.07603	200.3
225.0517	105.8
225.15962	286.1
225.17891	196.1
226.5972	37.1
227.07449	77.2
227.14154	46.1
227.18066	65.9
227.1993	103.2
229.15372	17.2
229.19283	352.3
230.07741	150.7
230.1107	18.4
230.19798	122.0
231.13927	265.9
231.17226	462.8
231.20598	289.6
231.60812	27.7
231.73346	53.9
233.15175	327.4
233.18816	329.0
233.22287	329.2
233.64162	17.3
235.16611	642.1
235.20764	517.4
235.23975	310.5
235.29176	90.3
236.94154	60.5
237.15102	135.6
237.18445	1173.1
237.5426	21.6
238.18524	220.0
238.20132	85.1
239.14299	35.1
239.18129	115.6
241.15465	129.8
241.19174	333.4
242.01617	14.0
243.20766	276.2
243.25662	10.0
244.14331	317.7
244.20618	73.3
244.85344	37.1
245.14796	287.1
245.18837	134.6
245.22707	492.2
245.61545	28.9
246.15286	219.7
247.16977	159.8
247.20645	646.7
247.24374	206.2
249.14923	357.7
249.18277	61.0
249.21858	212.9
249.25351	147.5
251.03728	164.2
251.07997	18.0
251.19978	561.0
251.25133	11.1
251.5488	61.4
252.15845	45.9
252.33243	20.5
253.20947	25.2
254.14914	146.3
254.20004	73.9
255.20927	514.0
256.21243	109.8
256.259	9.0
257.18497	228.0
257.22485	271.0
258.24146	25.0
259.16907	84.1
259.20383	288.7
259.24075	1052.2
260.25247	11.8
261.21725	450.6
261.25992	381.0
261.67569	15.0
262.21997	58.1
262.25604	36.2
263.15726	18.1
263.19916	96.7
263.23724	203.6
263.26532	44.0
263.74796	11.3
264.20584	145.4
265.21738	621.8
269.2225	298.2
270.19406	59.5
271.19901	127.6
271.23975	384.9
271.29861	6.1
271.35492	17.4
271.65311	44.6
273.18491	246.9
273.22049	421.3
273.25763	610.9
273.31702	8.2
273.47861	53.2
274.22098	41.0
274.30652	14.5
274.53778	39.0
275.19708	255.1
275.23581	315.0
275.26855	491.7
275.50681	18.8
276.20554	27.4
276.24036	45.5
276.27316	126.4
277.17944	123.6
277.21558	787.0
277.24777	449.4
277.30679	5.0
277.63522	57.9
279.10764	53.3
279.23108	1783.6
279.78317	59.3
280.23535	115.5
281.17493	59.0
281.24713	252.1
281.30322	8.1
283.00577	67.9
283.20795	164.0
283.2312	60.0
285.17825	87.8
285.22318	21.0
285.25586	202.0
286.25665	174.5
287.2049	142.2
287.23749	426.4
287.2746	265.7
289.21649	644.8
289.2515	247.7
289.28879	160.5
289.56357	57.2
289.59885	22.5
289.64008	52.2
290.72247	36.7
291.2308	3317.0
291.26151	875.0
291.32376	10.0
291.43704	28.5
291.49002	22.1
291.85822	32.5
292.02505	20.0
292.23004	469.0
292.27948	113.1
292.72327	41.1
293.21152	1732.4
293.24295	552.9
293.28229	146.1
294.24594	23.7
294.6752	36.0
295.06424	15.3
295.19186	204.1
295.23227	377.1
295.31805	364.3
295.58612	24.1
296.24716	22.3
296.32626	43.3
297.02011	85.8
297.21887	98.4
297.25809	305.5
298.25647	13.3
299.19974	74.1
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299.27621	148.4
300.16254	19.2
300.20181	69.9
300.24109	47.4
300.26562	10.0
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301.32327	7.0
301.77734	78.2
301.82169	13.0
303.18832	104.1
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304.19534	17.6
305.17218	60.7
305.24442	981.6
305.6821	13.1
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307.26212	575.8
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310.2475	63.3
311.22803	40.8
311.26468	65.1
312.28986	70.1
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313.84097	23.9
315.23032	895.9
315.2677	955.6
315.50897	39.6
315.98843	17.0
316.27258	70.0
316.32541	7.9
317.11923	116.1
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317.28351	236.2
317.64728	19.1
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319.15475	75.4
319.22464	2470.3
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320.10062	64.2
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331.52505	59.9
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337.84192	16.9
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339.57526	45.2
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348.29321	46.2
349.27386	777.1
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353.14682	12.0
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354.34375	31.0
355.24774	222.4
357.27115	194.1
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359.28854	226.3
361.28311	72.2
361.30548	78.6
363.28583	82.6
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367.26056	94.8
367.29962	267.0
367.33151	529.0
367.41718	18.5
368.33896	153.1
369.2858	29.5
369.30984	27.7
369.78714	24.3
369.84116	102.0
371.27991	45.1
371.32797	529.3
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372.32672	13.8
373.3064	205.0
375.32053	191.9
375.358	103.1
377.323	377.7
377.72015	38.2
377.74048	22.0
378.32797	92.3
379.27557	82.6
380.27933	34.9
383.25861	62.3
383.29144	47.9
385.34702	858.1
386.30457	26.0
387.32608	363.7
387.57556	22.5
388.32971	105.2
389.28693	127.5
389.34045	3739.9
389.44006	11.1
389.78635	13.3
390.15848	99.2
390.27969	48.4
390.34482	236.9
391.28345	69.1
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392.33911	109.7
393.29895	130.3
395.3284	2343.0
395.40744	11.2
396.32755	33.1
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397.16544	25.5
397.25552	53.0
397.28839	62.1
399.32373	34.1
400.66681	71.7
401.3334	116.4
403.35605	3925.1
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404.12625	36.6
404.21689	92.0
404.23978	72.1
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404.56885	55.8
405.02853	33.4
405.33148	87.9
405.36469	76.1
407.35046	227.9
408.33887	47.3
413.34155	8362.2
413.49155	21.1
413.51004	13.2
413.5564	10.2
413.67883	63.0
413.74667	61.0
413.8161	57.4
413.89355	5.2
413.97961	21.2
414.04889	11.8
414.13528	19.0
414.34698	770.9
414.42551	13.0
414.72287	21.0
415.0069	8.3
415.3038	20.0
415.35342	8.2
417.32602	47.0
418.32761	31.4
421.30734	73.2
421.36615	369.5
421.42761	11.0
423.2731	27.8
426.18298	34.0
429.33133	130.0
429.72092	46.6
431.28677	54.1
431.35205	6335.9
431.51169	10.5
431.61182	7.0
431.97308	43.0
432.11047	30.1
432.27936	42.3
432.31241	77.2
432.35495	461.0
432.38599	214.1
433.33398	50.2
433.37027	23.6
433.543	41.1
434.28134	52.2
435.27274	23.6
448.31668	119.6
449.35986	3131.1
449.91211	24.2
449.9584	12.1
450.16046	17.7
450.36694	165.3
459.22644	20.3
459.50967	8.1
467.18234	37.4
467.22305	91.0
467.26459	97.1
467.31189	2601.0
467.36694	739.6
467.64951	61.7
468.15997	10.1
468.23181	38.9
468.27173	58.3
468.31384	698.1
468.44	19.1
468.52121	47.0
478.32132	29.1
492.33145	34.0
500.20227	13.2
506.01337	54.0
520.02393	17.6
526.62042	48.3
573.56653	94.4
599.26746	10.3
635.40436	36.4
664.76056	57.4
672.44775	32.8
695.88745	5.0
695.93329	18.1
709.00305	18.8
763.21497	6.0
768.23138	26.5
796.1601	17.2
863.12561	12.4
866.05408	27.2
899.01947	53.7
914.73682	55.1
979.79175	26.3
993.82922	37.0
1001.71631	23.3
1026.77185	46.2
1131.20227	16.3
1169.78198	14.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009I9Y
PEPMASS=467.374138
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=33.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 32.0636; sirius atomic difference: 2C, 8H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009I9Y
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009I9Y
SCANS=2433
ADDUCT=[M+H]+
EXACTMASS=466.36683819
FORMULA=N/A
SPLASH=splash10-01q9-0254900000-3709b36d34c7faafbe2e
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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113.09338	33.0
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177.16833	28.0
183.14203	35.0
188.15576	23.0
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190.09496	37.0
190.15651	17.0
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194.29529	19.0
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195.38095	19.0
195.70941	16.0
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196.11887	22.0
201.15471	25.0
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205.1122	22.0
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208.21667	34.0
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213.9218	23.0
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232.17645	37.0
233.22749	22.0
237.17728	26.0
241.15063	25.0
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246.19899	22.0
246.88586	25.0
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251.17928	22.0
252.19478	43.0
253.20134	49.0
255.20518	21.0
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264.2066	34.0
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287.23541	20.0
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289.22144	29.0
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295.2225	28.0
300.82401	22.0
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317.24878	18.0
319.21964	30.0
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320.29257	21.0
321.23425	31.0
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325.0098	37.0
327.27094	32.0
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330.24432	26.0
333.25604	16.0
344.26062	28.0
345.27496	22.0
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351.26968	39.0
353.27521	22.0
357.35959	34.0
362.28467	30.0
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368.66531	19.0
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370.74774	17.0
371.32861	79.0
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372.33524	30.0
375.29001	28.0
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377.32526	61.0
383.33179	27.0
385.34744	17.0
387.32901	79.0
387.36465	60.0
387.41504	26.0
388.32611	23.0
389.33701	264.0
390.33829	52.0
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395.26334	25.0
395.33627	36.0
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401.35059	44.0
402.9021	17.0
403.23053	45.0
403.35846	228.0
404.30545	17.0
404.36313	101.0
405.36493	78.0
407.32404	43.0
411.28192	28.0
411.32419	85.0
413.34027	498.0
414.34409	178.0
415.33643	21.0
416.36972	29.0
417.33646	35.0
419.33395	44.0
421.38272	37.0
429.33578	119.0
430.33249	54.0
431.29379	26.0
431.35349	799.0
432.35703	270.0
433.12152	25.0
433.35733	58.0
434.35718	28.0
434.37817	38.0
436.05463	22.0
442.35959	16.0
443.2265	17.0
446.33002	30.0
447.34326	75.0
447.38181	25.0
448.35007	21.0
449.36496	322.0
450.35736	95.0
453.15164	21.0
465.31393	44.0
465.36618	31.0
466.29822	21.0
466.34229	52.0
467.31039	64.0
467.36984	41.0
467.52527	32.0
471.306	105.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009I9Z
PEPMASS=467.374207
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 32.0637; sirius atomic difference: 2C, 8H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009I9Z
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009I9Z
SCANS=2434
ADDUCT=[M+H]+
EXACTMASS=466.366906542969
FORMULA=N/A
SPLASH=splash10-02ai-4966600000-2954499fb00421d3ce4c
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
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41.07539	6.0
43.05446	752.6
43.07417	20.1
44.04953	120.3
44.05637	119.1
46.06576	128.4
46.28337	9.0
47.06738	48.1
51.92846	34.5
53.0388	142.0
55.01669	42.1
55.05429	831.8
55.08636	18.2
55.26456	16.0
57.03418	114.2
57.05088	10.3
57.07047	1641.2
57.09966	44.6
61.02274	99.1
61.03955	65.4
67.05468	1827.9
67.10612	158.1
67.13291	7.1
67.34126	50.5
67.41778	18.5
67.43061	55.3
67.55962	7.1
68.05534	85.7
69.03379	66.7
69.06978	862.2
69.23557	35.2
69.27877	77.4
69.63223	80.2
71.04849	337.7
71.08633	1150.7
71.65453	19.2
79.05508	309.0
79.17555	10.2
79.22816	38.1
79.51535	9.1
79.53802	22.7
79.66832	28.2
81.07	5300.0
81.28429	9.0
81.4085	33.7
81.55081	17.4
82.07313	132.1
83.04874	372.4
83.08635	857.6
83.1256	14.1
83.23978	6.1
85.06369	296.3
85.10135	534.1
85.47233	20.4
86.104	100.3
91.05424	226.9
93.06918	857.4
93.11743	5.0
93.23209	16.0
93.28811	24.4
94.07625	5.0
95.08551	3073.1
95.13158	17.1
95.49656	14.4
97.06184	65.8
97.10184	1072.4
98.1053	96.1
99.04147	64.4
99.08105	368.0
99.13763	8.3
99.23495	26.0
101.02318	99.4
103.0397	204.9
104.56686	35.2
105.06918	783.2
105.11613	8.2
107.04568	61.2
107.0854	541.5
107.2113	27.2
107.48516	10.3
108.08695	74.5
109.06482	207.9
109.10125	1615.6
109.42637	39.0
109.56416	25.8
110.07842	20.2
110.10258	206.9
110.26458	21.1
111.08048	362.6
111.11573	626.4
111.51205	224.0
111.54637	41.1
111.57011	7.0
112.11715	38.7
113.05914	114.9
113.09606	426.7
114.06024	104.3
115.03908	235.0
115.07604	189.4
117.06838	613.5
117.35333	38.0
117.95983	77.1
119.08673	723.8
119.52258	11.8
121.06023	141.7
121.10078	941.5
122.10287	196.2
122.14805	5.0
123.07981	131.2
123.11637	3109.4
123.16621	17.4
123.19575	48.0
123.32697	23.3
123.44891	25.5
123.46635	15.5
123.5472	13.0
124.11637	6.2
125.05814	276.6
125.09592	650.2
125.13869	6.1
125.49989	46.8
127.07466	248.9
127.10944	148.1
129.06841	357.8
131.08353	229.3
132.28857	86.0
133.06041	42.8
133.09987	1110.9
133.13939	12.1
134.10634	83.5
135.0802	213.0
135.11664	685.3
135.1707	8.8
135.19698	23.1
135.80824	14.1
136.1548	22.2
137.09508	703.9
137.13329	1096.1
137.27217	52.4
139.07048	183.5
139.1105	445.1
139.14867	29.5
141.09084	175.0
141.12755	533.7
142.13251	158.5
143.06783	83.1
143.08604	178.3
145.10083	175.0
147.07954	99.6
147.11554	679.3
147.16054	20.0
147.54047	19.3
149.09647	233.0
149.13251	1042.6
149.31062	51.6
150.10153	166.2
150.13286	36.8
151.07208	19.1
151.11194	904.4
151.1472	762.4
151.19385	13.9
151.25174	25.4
151.31108	23.9
151.44348	9.1
151.5271	7.4
151.78636	16.7
153.04146	33.1
153.08891	244.4
153.12529	111.7
153.1604	65.0
153.1868	35.3
154.09189	51.2
155.10651	186.5
155.14433	76.0
157.08127	259.5
157.11955	229.8
157.16199	21.9
157.58594	33.3
158.08684	133.9
159.11613	710.3
160.11635	91.3
161.09619	100.3
161.13199	1096.8
161.177	28.0
161.27309	54.0
161.8512	71.3
163.10974	402.7
163.1476	622.4
163.31662	9.0
163.45012	26.1
164.15356	73.8
165.12483	236.3
165.15721	50.0
165.77899	28.0
166.06094	159.6
166.13034	93.3
167.10828	272.2
167.14297	42.2
169.09593	96.0
169.12233	783.5
169.15802	163.5
169.65657	22.0
170.12347	102.1
171.07799	91.2
171.09837	244.8
171.1138	287.0
171.12819	164.1
171.89296	52.4
173.09418	161.1
173.13202	1262.2
174.13145	108.5
175.10516	146.0
175.14746	1127.8
175.19647	12.0
176.14946	70.0
177.12317	567.5
177.16356	427.2
177.2868	27.4
179.105	220.8
179.14017	296.1
179.17824	254.8
179.22829	5.3
180.10097	116.4
181.12059	789.1
181.159	286.7
182.12552	265.9
183.01079	33.0
183.07799	81.4
183.10826	63.7
183.14017	155.8
183.5789	19.7
184.07138	242.3
184.12207	163.6
185.10385	41.2
185.12962	457.0
185.15068	283.0
187.11235	225.2
187.1483	1158.9
187.20139	26.6
187.71046	50.7
188.02379	121.8
188.1534	80.2
189.12601	282.6
189.16273	441.3
191.1152	62.0
191.14297	502.6
191.177	155.2
191.37619	38.8
191.75946	30.5
192.11017	34.9
193.08574	30.2
193.12282	118.3
193.15834	470.8
193.18942	120.2
193.34558	9.0
194.15808	127.7
195.13579	283.4
195.17372	317.4
197.13577	131.0
199.10338	24.3
199.14523	147.6
200.15485	19.1
201.12598	154.0
201.1642	463.2
201.21767	14.3
201.74722	88.0
202.09888	129.0
203.13922	396.3
203.18076	178.6
203.35568	45.2
204.14668	126.0
205.12643	63.0
205.15958	255.4
205.19415	213.5
205.79802	23.0
206.38153	22.1
207.13837	460.7
207.17149	290.7
207.2063	105.7
207.54861	31.1
207.5827	14.1
207.70798	14.0
209.15312	797.4
210.16066	118.2
210.2274	57.8
211.15178	60.5
211.43332	13.2
212.15028	32.6
213.13658	92.5
213.16647	47.0
214.12532	130.2
214.18289	5.0
215.17938	293.6
215.21924	13.6
215.26103	23.3
216.18405	128.6
216.22362	8.1
217.16139	186.6
217.19229	301.6
217.51917	16.4
218.11964	36.7
218.19913	65.9
218.24292	6.1
219.13983	66.8
219.16866	35.0
219.20468	12.1
220.9864	23.9
221.15161	159.4
221.22545	135.2
222.15964	15.0
223.16597	213.0
223.20293	27.2
224.17296	7.2
225.15031	98.6
225.18655	8.0
226.15337	86.0
227.04294	35.0
227.12677	54.0
227.14238	39.2
227.18025	53.1
227.33646	15.1
228.14258	58.9
228.1844	128.1
229.19418	129.6
231.13866	62.6
231.17491	261.6
231.2094	133.9
232.20911	184.4
233.15245	232.2
233.18909	313.0
233.2238	182.1
234.22978	142.9
235.16905	430.7
235.24008	447.7
237.14777	169.9
237.18353	409.1
237.77782	31.0
239.18045	178.2
240.05185	27.3
240.09991	38.3
241.16266	26.1
241.19894	180.3
243.12708	23.1
243.20456	161.6
243.2364	13.9
243.63704	10.2
243.89355	7.6
244.14461	537.1
244.21416	47.9
244.37871	9.5
245.1349	145.2
245.15465	339.5
245.22653	458.0
245.27638	9.4
245.40549	25.8
245.92131	50.9
246.15936	146.0
246.1949	32.1
246.73647	24.7
247.20512	35.1
247.23882	293.2
247.45697	9.1
247.53233	197.2
247.57185	19.0
248.20772	168.3
249.12465	140.0
249.18094	129.8
249.2197	233.4
249.25055	171.2
250.14922	262.8
250.21046	17.1
250.92662	133.2
250.98199	117.0
251.19757	429.7
253.19589	67.1
253.6828	16.3
254.60301	41.0
255.12418	54.3
255.21132	445.2
255.54605	28.5
255.65836	17.2
257.19534	34.0
257.2193	148.1
257.24136	176.7
258.22696	94.1
259.16644	55.8
259.20374	378.8
259.23672	130.0
259.27979	9.0
259.4198	14.2
259.45227	28.4
261.22354	463.0
263.03317	95.7
263.12408	22.4
263.16434	128.9
263.19916	287.2
263.23712	234.0
263.27383	152.2
263.46933	11.8
264.20496	23.3
265.21463	291.3
265.25082	190.6
265.29712	10.6
266.17426	65.5
266.21921	99.2
267.22662	208.0
267.27191	11.4
269.18567	259.5
269.22565	311.1
271.1951	51.0
271.23755	190.2
271.62027	16.1
271.71664	12.0
273.18668	55.3
273.21869	434.8
273.25455	208.2
273.46204	26.0
273.49365	8.8
274.22079	233.0
274.25671	51.2
275.19803	217.0
275.23676	277.2
275.573	15.4
276.19815	34.8
276.23962	57.6
277.15106	102.1
277.21686	367.9
277.24701	120.8
277.44983	7.2
277.79916	103.0
279.19299	63.0
279.22916	1472.4
279.26193	316.8
279.31854	11.0
280.18518	44.2
280.233	250.3
281.1705	47.2
281.23456	86.1
282.21722	151.4
282.2579	152.3
283.20633	211.0
283.24399	139.0
283.30655	13.4
283.93573	34.2
285.21371	160.0
285.26083	150.0
286.68323	130.3
287.19373	253.8
287.2355	367.6
287.26599	157.7
287.78641	58.1
288.23611	97.3
289.21747	626.9
289.24979	287.0
289.45325	68.3
289.63535	10.3
289.75543	65.8
290.21103	115.5
291.22977	2417.6
291.26376	593.0
291.33636	14.0
291.37036	54.4
291.61017	85.7
291.6622	34.8
292.00351	54.1
292.23508	195.0
293.21326	724.1
293.2413	640.8
293.27975	312.3
293.41119	6.1
293.79428	75.9
294.24637	92.0
294.56946	26.4
294.66986	69.0
295.23285	36.9
295.25534	51.4
295.32596	37.2
295.6676	10.1
295.96069	51.1
296.0983	19.0
297.19421	133.3
297.21909	154.2
297.25613	249.0
298.22141	206.0
298.26166	126.0
298.95276	30.4
299.00256	45.4
299.23892	263.0
299.27231	201.2
299.30804	27.7
300.20041	108.5
301.21655	1519.4
301.25015	703.1
301.29034	205.4
301.89505	16.0
302.21515	62.0
302.25568	67.6
303.00198	29.1
303.19565	63.2
303.2323	369.7
303.26645	193.1
304.23691	19.4
305.24826	871.8
306.20697	42.2
307.23834	476.2
307.26245	582.4
307.54688	32.5
308.04654	18.0
308.224	53.0
308.28186	19.2
309.24139	1920.3
309.30615	25.0
309.87448	40.6
310.24557	233.9
311.16748	30.3
311.24075	107.1
311.27866	85.5
312.08228	40.5
313.09732	208.8
313.16614	7.0
313.25671	74.1
315.23135	570.8
315.26785	783.1
315.33475	9.1
315.93979	32.0
316.23868	85.3
316.26837	128.3
317.24863	1291.9
317.91806	9.7
318.24963	81.2
319.19348	46.8
319.22565	2807.4
319.26169	859.2
319.33618	21.0
319.44189	72.0
319.64697	43.0
319.83417	53.1
320.0701	35.5
320.23248	488.0
321.2402	470.9
321.27798	334.9
322.28711	81.6
323.26321	15.4
324.22714	76.4
325.20691	87.4
327.27017	189.2
327.30865	21.0
327.54877	68.0
327.58557	10.2
329.24277	507.7
329.28308	234.2
329.53964	33.0
329.59644	39.1
330.25412	63.2
331.26334	370.1
331.3006	58.4
331.9129	70.4
331.94922	15.0
332.26724	76.8
333.24026	512.0
333.27673	1156.3
333.37869	5.2
333.55365	27.2
334.24744	39.1
334.28622	132.0
335.25171	300.7
335.28506	113.0
335.31573	8.0
335.634	27.1
336.67349	19.0
336.6991	43.1
337.23602	1191.3
337.31189	11.0
337.77829	23.3
338.2406	331.1
338.47412	45.3
339.18127	18.5
341.26141	192.9
341.31055	61.5
342.23581	80.8
343.26245	294.1
345.27927	1234.1
345.47845	7.0
345.58835	29.0
346.6235	33.0
347.25665	196.7
347.29315	294.8
347.33261	122.1
349.2771	82.2
350.29773	27.8
351.07562	93.0
351.2482	330.5
351.30719	43.0
353.3035	92.6
355.2511	56.0
355.3006	86.7
356.05515	17.2
356.8172	51.3
357.27145	305.0
357.35574	10.0
357.68515	44.5
358.27756	110.5
358.34409	29.0
358.92206	34.1
359.29645	210.4
360.1088	46.4
361.311	64.1
361.35138	42.2
363.2923	263.2
363.31595	173.1
363.38956	16.1
363.64813	25.6
365.27853	157.5
365.32809	102.0
366.27319	85.0
367.34009	193.5
368.33444	196.2
368.42313	9.7
369.31851	99.5
370.8555	9.6
371.33475	497.3
371.52216	30.0
372.49603	7.0
373.314	8.0
374.89883	78.1
375.2803	93.3
375.32864	5.0
375.79816	95.1
377.16043	25.0
377.31396	243.3
377.39011	12.1
378.27649	34.0
379.28345	302.1
383.28458	20.2
385.33929	361.9
386.34274	348.7
386.45596	17.1
387.32379	340.7
387.3649	132.1
387.97855	21.8
388.81134	78.0
389.34088	2077.0
389.63452	16.0
389.71005	6.0
389.87604	52.9
390.34415	238.3
390.41748	9.0
390.48624	38.3
391.22183	26.5
393.30588	34.5
395.22836	21.4
395.33029	922.3
395.42197	18.1
395.46344	8.0
396.02386	50.1
396.13324	28.2
396.32355	78.5
397.30286	91.6
397.3483	8.1
403.28143	73.1
403.35626	3618.6
403.45993	6.0
403.79919	89.5
403.84027	31.0
403.88251	20.1
404.00656	33.1
404.30966	92.7
404.36053	375.4
404.44379	52.0
404.78091	56.3
404.94928	29.7
405.02142	19.8
405.33459	60.3
405.36896	168.5
405.56213	37.6
407.24466	95.1
407.35083	349.5
407.41956	21.0
411.38101	19.0
412.22079	11.0
413.25177	66.2
413.33981	6813.0
413.47159	17.2
413.51385	8.0
413.55316	42.0
413.63409	8.0
413.944	44.0
414.01611	53.0
414.15765	21.2
414.20673	14.5
414.30716	173.4
414.34268	547.9
414.4541	23.8
414.50955	30.4
414.73108	23.4
415.2132	100.0
416.91522	35.3
417.24527	78.0
417.27667	77.4
417.3334	242.2
418.31714	162.1
418.37567	9.1
421.36673	150.0
421.3869	158.0
421.62198	37.2
421.72549	6.6
421.79324	13.0
422.4429	11.1
423.32104	87.8
423.37274	7.2
425.38696	42.0
427.14597	53.7
429.33838	100.5
430.2117	25.3
431.25931	52.4
431.35031	6298.0
431.60638	35.7
431.91183	45.8
431.94543	19.2
432.21484	66.0
432.32138	308.1
432.35522	925.0
432.46713	36.5
432.64075	27.8
435.29886	138.1
435.34	46.4
435.87158	27.0
435.92969	41.7
441.19342	15.5
449.28204	99.3
449.35944	2568.6
449.46555	6.0
450.09979	17.0
450.15256	77.5
450.25131	7.0
450.31268	28.7
450.36502	530.3
450.49115	54.5
455.35336	24.9
467.01157	64.1
467.08777	54.5
467.17731	59.3
467.22375	59.5
467.26788	264.0
467.31262	3588.0
467.36688	746.3
467.44379	85.9
467.67435	76.4
467.70349	28.0
467.79449	15.1
467.83401	24.2
467.8754	43.0
468.15665	60.0
468.31674	238.5
468.37238	109.0
469.06985	9.6
469.439	17.7
494.51117	21.5
504.35107	49.4
532.36737	50.0
568.16937	77.9
573.35974	108.6
576.16833	47.9
593.1709	74.5
675.53729	15.0
720.05853	23.3
891.72662	16.6
962.53436	52.6
1122.46021	29.1
1171.00146	103.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IA0
PEPMASS=467.374207
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 32.0637; sirius atomic difference: 2C, 8H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IA0
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IA0
SCANS=2435
ADDUCT=[M+H]+
EXACTMASS=466.366906542969
FORMULA=N/A
SPLASH=splash10-02al-6987800000-c74e37b3829c8b82d953
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
38.96305	92.3
41.15808	25.1
43.01834	214.8
43.05469	891.0
43.07846	19.0
43.32761	31.6
43.36649	36.1
44.05005	4283.6
44.07967	38.1
44.1881	64.0
44.27026	20.8
45.05276	397.5
45.13507	39.5
46.06575	183.6
46.08495	6.0
52.16884	77.2
55.05419	754.5
55.0838	9.1
55.12002	20.0
55.75439	28.0
56.04881	131.3
56.06598	5.2
57.03358	56.6
57.07026	949.4
57.30252	52.2
57.31301	88.5
58.33743	14.6
59.05048	96.2
67.05444	2041.8
67.60494	35.2
69.07026	979.6
69.10267	10.0
69.37197	27.4
70.07245	132.0
71.04842	100.3
71.08615	1232.2
71.17341	23.0
71.23756	35.4
71.5405	15.1
77.03745	198.8
79.05353	181.9
79.18526	8.4
80.06125	180.9
81.03151	262.7
81.06989	3400.5
81.1303	25.2
81.43812	33.1
81.99768	29.5
82.07271	95.0
83.0479	156.8
83.08511	1134.5
83.12098	6.6
83.23749	21.6
83.34293	56.7
83.35434	10.0
83.37322	16.0
84.07986	98.0
85.02814	943.8
85.06275	316.8
85.08331	47.0
85.10239	141.2
85.41195	17.1
87.08099	11.1
87.21849	12.0
91.05334	238.3
93.07048	822.5
93.11298	14.5
93.24178	30.2
94.07005	49.8
95.08527	1837.6
95.99188	33.2
96.09062	142.5
97.06509	192.2
97.10101	1309.4
97.35092	7.9
98.1038	14.1
99.07981	373.0
99.11617	132.9
99.14874	7.0
100.1133	112.4
101.05608	116.9
103.03963	345.9
104.10847	211.0
105.06889	287.7
106.07345	248.0
106.11591	7.0
106.89446	24.8
107.04999	151.1
107.08576	700.4
109.06445	292.3
109.10108	1818.3
109.9	53.3
110.30128	32.0
111.08021	304.8
111.11617	704.2
111.19482	33.1
112.12036	168.2
112.29704	15.1
113.05848	310.9
113.09552	498.6
113.15474	17.7
115.07562	201.6
117.06755	129.1
117.95715	38.6
119.08492	531.3
119.12411	7.6
119.43016	20.3
121.06307	60.0
121.09957	771.1
121.15926	5.0
121.30412	19.3
122.02696	35.6
122.10123	173.8
123.04537	8.0
123.0777	265.9
123.11594	2199.5
123.32633	68.0
124.05814	31.0
124.9969	53.5
125.06023	114.7
125.09553	448.1
125.13397	221.0
125.19949	7.0
125.36298	22.2
127.07442	90.2
127.11254	281.5
127.15266	19.0
127.56078	19.3
129.05101	79.6
129.0719	132.3
130.06425	48.6
131.08482	555.1
132.53452	40.8
133.06401	136.2
133.1012	428.8
135.08136	307.1
135.11665	475.0
137.06047	148.1
137.09364	308.8
137.13216	706.2
137.17351	18.0
137.27943	9.0
137.41544	15.4
138.92638	20.0
139.06987	13.0
139.11148	239.4
139.14558	155.0
140.11386	57.1
140.12833	25.7
141.08939	178.2
141.12738	533.7
141.93054	33.4
142.02396	154.9
143.0773	241.1
143.12622	11.0
145.09937	399.3
146.10355	220.0
147.07635	17.0
147.11674	340.2
147.19556	23.8
147.99458	186.8
148.08156	102.3
149.09642	61.8
149.13347	533.0
149.164	143.5
149.20193	16.1
149.26945	56.7
149.3031	40.0
150.09937	68.0
151.07326	160.3
151.11014	958.0
151.14702	680.9
151.56834	50.0
153.09117	274.9
153.12866	392.7
153.17357	14.0
153.19484	8.1
153.47913	9.0
154.09311	174.1
154.12994	89.4
155.00914	166.2
155.08574	168.4
155.10832	422.1
155.20755	47.2
155.41505	23.6
156.0143	242.1
156.11006	78.4
157.12155	376.0
157.15756	152.0
157.40401	24.9
157.44209	35.0
157.8613	41.1
159.11406	99.7
161.13354	854.0
163.11189	173.5
163.14778	350.9
163.29597	29.9
164.15407	45.5
165.09084	211.0
165.12755	710.0
165.16371	349.3
165.20657	13.2
165.94604	57.1
166.16652	81.2
167.00595	209.6
167.10793	161.5
167.14388	266.6
167.20177	6.1
167.36662	37.0
169.10065	68.8
169.12515	184.6
169.57266	27.8
170.12694	7.1
170.99139	37.8
171.11078	130.6
171.13426	279.4
171.18559	17.4
172.11162	33.1
172.98846	64.0
173.13225	720.9
173.17908	13.0
173.27692	20.2
173.84959	52.4
175.076	12.0
175.11369	97.4
175.14674	415.9
176.07973	61.5
177.12862	311.1
177.16483	430.5
178.14462	15.4
179.10411	134.3
179.14362	212.0
179.17889	72.6
180.11095	132.2
181.11844	107.1
181.15559	82.0
184.07478	71.2
185.00464	46.1
185.07559	15.0
185.12955	96.7
186.1321	14.0
187.11246	101.7
187.14735	381.3
187.20113	12.0
189.08774	54.1
189.1284	57.1
189.16335	1263.3
189.22636	22.6
190.16762	69.8
191.1427	101.6
191.17981	193.1
192.10126	51.1
193.12247	189.0
193.15901	207.9
193.1947	30.2
194.06917	44.9
194.12589	107.7
195.04625	109.7
195.14035	184.2
195.17365	130.1
197.13196	56.8
198.05122	200.7
199.11855	48.8
199.1443	105.6
201.12073	62.2
201.16147	145.9
201.55475	14.1
201.63867	7.2
201.98074	172.1
202.02225	5.1
203.1396	193.2
203.17926	367.4
205.15645	176.8
205.19418	331.4
207.09544	121.8
207.14194	64.0
207.17365	520.4
207.23805	9.1
207.29907	31.5
209.1524	374.0
209.1902	99.0
209.64297	25.6
210.15155	70.2
211.38632	23.5
212.0742	36.0
213.15994	220.5
213.90839	20.6
215.1208	101.3
215.14096	30.0
215.17845	534.7
216.18338	31.8
217.06406	125.5
217.15981	76.2
217.19687	133.0
217.43733	47.1
219.13455	217.1
219.17557	18.5
219.20859	225.1
221.15486	238.2
221.18677	58.0
221.21753	17.1
221.50912	14.3
222.22469	109.3
223.14363	84.7
223.16879	677.3
223.20561	256.5
223.85831	25.2
224.1656	66.3
227.10089	80.0
227.13702	54.1
227.18272	134.4
229.16048	59.7
229.19662	30.1
230.08151	73.2
230.58322	17.3
231.15604	65.5
231.21361	173.1
231.81007	10.0
232.17737	258.5
233.15332	67.3
233.18661	248.3
233.22102	62.0
233.49156	49.1
235.13162	107.7
235.16373	195.4
235.20787	153.9
235.23254	47.0
235.34496	89.6
236.20107	46.5
237.18204	116.9
237.44034	25.4
239.14507	105.5
239.17557	43.5
239.19905	134.5
239.23041	11.6
239.48726	53.8
241.16301	31.3
241.19716	166.0
241.22662	133.2
242.16182	75.0
243.13382	143.5
243.16937	135.7
243.21204	203.7
244.14163	841.8
244.20308	93.6
244.79482	30.2
245.14615	216.6
245.18375	92.7
245.22243	705.8
246.15735	767.2
246.23375	74.9
246.29337	7.0
247.06985	192.8
247.16013	94.5
247.20589	248.2
247.26231	49.9
247.79153	8.4
248.07028	19.1
249.15654	149.8
249.2189	99.1
251.16402	79.0
251.20119	748.2
253.21143	122.8
255.21043	66.1
256.20978	49.9
257.05618	26.3
257.18488	49.0
257.22644	328.8
259.07806	83.3
259.16873	179.2
259.20212	170.1
259.24039	537.9
259.30243	6.0
259.5061	14.3
259.81229	22.3
261.18179	28.0
261.21967	284.3
261.24234	248.4
261.31668	6.0
262.16611	25.3
262.22226	39.7
263.19907	240.0
263.237	357.9
263.27463	610.1
263.5528	22.8
263.84818	188.1
263.90121	14.2
263.96548	9.0
264.06696	32.6
264.19882	55.8
265.17719	240.4
265.21332	431.6
265.28925	14.0
265.61786	22.0
266.01523	15.8
266.19629	37.0
268.11746	38.2
268.19604	154.5
268.26794	55.2
269.17917	101.2
271.2049	232.3
271.23679	275.1
273.08307	34.8
273.17953	226.8
273.21555	270.3
273.25668	328.4
273.30127	13.0
274.228	7.3
275.20209	56.6
275.27209	156.2
275.64038	31.4
277.0697	87.2
277.12042	104.0
277.21393	110.3
277.30569	12.1
277.73438	9.0
277.75836	12.6
277.82272	12.0
279.23331	777.8
279.2627	227.5
280.2337	37.0
281.21472	57.7
281.2442	78.7
283.24152	240.0
284.06461	55.8
284.23972	56.0
284.31012	19.1
285.0813	74.8
285.22006	188.1
285.25415	191.8
285.31992	7.3
286.09317	21.6
287.2009	187.1
287.23492	568.9
287.26456	196.4
287.35562	25.1
287.89487	105.6
289.05063	73.9
289.21799	528.5
289.24731	179.8
289.28946	114.7
289.54089	31.1
290.22012	215.5
291.23013	2112.3
291.26602	274.1
291.57492	29.8
291.62161	31.6
292.23953	28.0
292.4357	53.4
293.20889	263.4
293.24551	311.0
293.40689	202.2
293.47144	9.1
293.72043	29.4
294.20932	114.4
294.25128	38.0
294.3161	846.6
295.22693	248.0
295.3183	3026.1
295.59668	24.2
295.67786	31.8
295.72168	18.4
296.05667	24.0
296.32437	404.0
297.24332	99.1
297.26086	41.0
299.2363	44.3
300.20642	167.1
301.216	322.6
301.25079	323.6
301.28055	182.3
301.52072	26.1
301.87103	47.1
302.2218	53.5
302.36951	23.6
303.22855	43.8
303.27002	12.1
303.81888	149.6
304.23187	79.1
305.21204	334.5
305.24689	392.0
305.28128	176.0
305.31873	12.1
305.45856	17.5
306.25348	66.1
307.22412	200.0
307.2677	142.2
307.29498	160.9
308.10699	21.6
308.72495	11.0
308.99997	25.1
309.24255	276.1
310.15027	17.4
310.24139	45.4
311.91046	45.0
312.32809	17.1
312.95355	9.8
313.24982	114.9
313.3316	1482.1
313.73105	14.0
313.7623	36.8
313.86041	29.1
313.90228	72.6
313.98376	30.2
314.06522	21.3
314.24344	193.1
314.33496	27.1
315.22986	215.1
315.26334	589.4
315.39941	10.0
316.22528	52.4
316.26498	95.0
317.24753	700.8
317.31516	133.0
317.62299	46.1
317.72275	21.1
318.24551	87.8
318.4422	16.0
319.22592	717.7
319.2612	882.7
320.09619	54.5
320.22662	144.0
320.26215	48.2
321.20984	120.0
321.24466	390.8
321.27771	474.0
322.20395	38.7
322.25055	31.4
324.46033	36.6
325.2561	152.4
326.25082	165.3
327.02557	51.0
327.25836	95.3
329.24893	486.0
329.28021	223.2
329.31628	267.3
329.98621	29.7
330.32343	146.2
330.3927	14.3
331.26437	273.6
333.23129	105.2
333.27856	624.1
334.2803	90.6
334.59418	58.6
335.25043	110.5
335.29248	146.7
336.28766	76.8
336.45667	86.1
337.15271	69.3
337.24026	115.5
337.28085	60.7
338.27136	120.0
339.17322	28.0
339.19534	5.0
339.27121	241.7
339.34451	11.7
340.18149	51.9
340.30136	137.2
340.80521	15.4
341.27081	10.0
342.19553	80.3
342.23447	16.5
343.25952	68.1
343.31128	35.6
343.33484	135.3
344.17691	59.4
344.34171	22.0
345.27081	140.9
345.35593	5.0
346.49744	71.1
347.25784	107.4
347.29233	502.1
348.29221	89.5
348.33511	28.0
349.26685	157.1
351.1615	60.4
352.24023	23.3
353.31793	120.1
353.60635	12.2
353.82281	146.2
354.32193	130.5
355.29675	64.5
356.17065	95.7
357.08295	173.9
357.18454	522.8
357.27469	43.1
358.17859	42.0
359.1958	30.4
361.17236	32.2
361.27267	116.1
361.33804	66.1
362.2771	51.3
363.19202	58.8
363.26205	112.0
363.3335	32.2
366.31955	85.1
367.28375	77.7
367.33521	235.7
367.86566	26.5
367.93835	22.1
369.30621	68.4
369.35986	16.4
371.13376	31.2
371.29007	103.0
371.33057	653.3
371.95889	126.5
372.33417	74.0
373.31567	77.4
373.78336	119.7
375.17105	48.1
375.28061	90.2
377.31839	157.6
377.33777	116.1
377.89169	28.9
380.48428	60.4
381.19144	20.5
383.29324	101.7
385.34695	625.7
386.30875	170.4
386.35019	157.5
386.43008	5.1
387.32288	240.4
388.33289	335.2
389.34116	3290.6
389.47354	35.2
389.49756	13.0
389.53864	8.0
389.66846	8.2
390.20425	26.0
390.34375	298.2
392.28745	80.4
392.3248	61.9
393.11185	46.9
393.18521	139.2
393.29156	480.8
393.37338	7.6
395.32919	865.1
395.62283	25.0
396.28717	10.3
396.33026	64.8
396.53641	49.2
397.30356	192.1
397.38251	10.0
398.04449	151.3
398.12268	5.3
398.24176	45.0
399.10275	18.3
399.24313	90.8
401.29193	56.4
401.33078	48.9
403.18689	210.6
403.35498	2459.8
403.54044	24.3
403.72678	42.4
403.91089	14.5
404.32492	203.4
404.3623	269.1
404.61697	10.0
404.7359	10.0
405.28519	174.6
405.37366	112.1
406.40973	31.0
407.35065	598.3
407.41284	20.1
408.35785	123.6
412.50357	47.3
413.34058	4764.6
413.41162	38.6
413.52713	5.1
413.56573	74.7
413.68393	6.0
413.71945	33.3
413.78015	53.1
414.09402	18.3
414.33997	485.1
417.31339	112.0
417.36169	26.6
417.71771	51.1
418.33698	58.0
419.23709	11.9
419.34909	123.8
421.32541	40.9
421.36716	361.7
422.3652	13.0
423.28064	112.0
426.26923	27.3
427.74237	13.3
428.72107	23.0
431.10052	18.0
431.35123	5735.8
431.66565	56.1
431.81244	29.0
431.88287	29.4
431.9313	45.0
432.23489	32.0
432.35245	395.0
432.40201	24.0
432.74835	37.0
432.93039	26.6
433.23331	23.1
433.32727	33.0
437.30164	49.8
440.39584	28.8
445.16324	25.4
447.11542	69.3
449.32053	1398.1
449.35971	1706.8
449.96851	10.7
450.07062	5.0
450.3244	176.7
450.36389	253.7
450.5798	24.2
462.52353	14.4
465.25418	32.0
466.18478	42.0
466.87592	62.1
466.91339	6.1
467.05066	57.2
467.2056	86.3
467.23785	145.4
467.31522	8821.4
467.52222	46.2
467.57507	21.6
467.62	20.0
467.66513	21.1
467.69522	31.1
467.77042	30.2
467.7998	30.3
467.83551	11.6
468.00659	37.4
468.0791	36.4
468.11646	27.0
468.19952	128.0
468.24948	29.9
468.32922	594.3
468.42407	34.9
468.5379	10.1
469.18658	58.8
479.8526	9.6
494.65845	23.0
494.957	19.2
505.24118	9.4
521.43988	25.1
545.94543	90.2
587.81494	123.3
621.48334	29.8
628.4762	41.3
641.65417	8.1
725.15253	9.0
767.80896	15.3
814.53046	6.0
847.12604	34.4
854.27081	21.5
873.52319	10.0
882.37433	36.7
1003.64404	60.3
1021.25201	60.2
1174.46436	26.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IA1
PEPMASS=467.374207
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 32.0637; sirius atomic difference: 2C, 8H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IA1
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IA1
SCANS=2436
ADDUCT=[M+H]+
EXACTMASS=466.366906542969
FORMULA=N/A
SPLASH=splash10-0295-6796700000-2134c2e601e3eece157f
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
34.44658	10.0
41.03988	263.1
41.06204	7.0
42.03462	243.0
42.06212	8.3
43.01913	247.0
43.05463	615.5
43.08297	7.0
43.27034	10.3
44.05017	12627.9
44.08683	98.0
44.16014	25.0
44.18563	45.1
44.19612	19.0
44.33117	27.2
44.37085	49.0
44.38227	43.1
44.38906	22.0
45.05278	1381.9
45.08352	12.2
45.18514	34.6
46.06525	114.5
53.03623	16.0
55.05453	845.1
55.086	14.3
55.81122	23.8
57.07014	2410.5
57.12957	37.1
57.18038	64.3
57.53928	15.2
58.06617	206.7
62.05949	156.3
62.0785	13.0
66.88602	30.2
67.0546	2011.7
67.32343	72.9
68.05791	91.1
68.63297	8.7
69.07037	1273.5
69.10841	20.2
70.06426	194.0
71.05046	381.1
71.08495	1149.2
71.16051	22.7
72.08862	22.0
76.0383	120.8
79.05412	157.4
81.06973	3840.3
81.11187	41.8
81.2227	11.9
81.30942	29.1
81.61073	17.0
82.07382	298.3
82.10181	13.0
83.08572	2852.7
83.13528	25.0
83.20203	57.0
84.07933	301.9
85.02807	792.0
85.06482	500.4
85.10184	895.1
85.13831	30.1
87.04546	115.1
87.10102	137.0
89.05791	44.2
91.0544	294.8
91.61721	24.1
93.02786	98.4
93.06873	794.7
93.10907	18.5
95.08501	1998.4
95.2068	43.1
95.55972	38.9
95.89974	27.5
96.08932	163.8
96.1377	10.3
97.06508	26.7
97.085	43.0
97.10083	3125.7
97.13673	40.0
97.23249	22.3
98.08562	47.8
98.98306	113.6
99.08141	758.6
99.61647	46.0
101.02262	259.2
101.06718	7.0
101.41195	37.0
103.0412	89.0
104.1056	232.0
105.07069	712.2
107.08407	775.9
109.0612	33.4
109.10014	1395.8
109.72934	46.3
110.68097	8.3
111.07961	200.2
111.11586	342.8
111.48402	17.5
111.75273	20.2
112.07964	14.4
113.06065	296.6
113.09664	885.5
113.13319	12.9
113.44352	29.4
113.53123	25.9
115.03669	100.1
115.07237	165.8
117.07043	38.6
119.08608	1001.5
119.70892	18.0
121.06532	158.6
121.1009	1320.8
121.1547	15.0
122.60591	9.0
123.08066	112.9
123.11644	2563.9
123.16489	23.0
124.01248	134.7
124.03391	57.0
124.11681	116.4
125.05959	219.1
125.09547	414.0
125.13218	1002.6
125.19162	13.2
125.43687	17.2
127.0248	53.8
127.07481	137.2
127.1115	499.8
127.14977	20.0
129.05557	60.4
129.06941	19.0
129.09062	168.4
131.08464	472.0
131.12364	8.2
133.06168	107.2
133.10114	1508.3
133.14607	20.7
134.0993	58.4
135.08028	131.1
135.11723	1480.4
135.17383	10.2
135.48834	34.0
136.01474	50.2
137.06125	104.6
137.09534	458.6
137.13307	711.9
137.18654	18.5
137.50835	63.0
138.13449	33.9
139.07216	53.5
139.11136	940.0
139.14774	416.8
139.18991	8.2
139.21169	5.3
139.27194	8.7
140.11375	118.5
141.09007	109.6
141.12733	465.7
141.18155	6.1
142.02492	218.1
143.0238	19.9
143.08681	146.6
145.10312	740.1
147.0809	179.1
147.11778	1292.1
147.16484	20.1
147.23868	6.5
148.08359	120.4
148.11971	60.1
149.05026	13.4
149.09323	169.5
149.1321	660.5
150.06136	189.2
150.08586	27.0
150.19026	19.4
151.07492	132.7
151.11118	1121.2
151.14857	231.2
151.20416	13.1
151.61095	21.2
152.02934	35.5
152.0979	46.8
153.09326	344.7
153.12822	342.4
155.01013	1391.3
155.05565	35.0
155.1059	137.9
155.14218	17.5
155.32849	9.2
156.01483	286.2
156.55745	35.0
157.08362	225.8
157.09824	492.7
157.12012	216.6
157.14862	23.0
158.9776	82.1
159.11845	146.2
161.09344	167.3
161.13248	571.6
161.36128	30.1
162.13255	129.1
163.10851	227.2
163.1487	544.1
163.19894	13.0
164.04146	144.5
164.0817	7.0
165.12259	82.4
165.16339	350.1
165.20232	7.1
165.22435	6.1
165.34235	10.2
165.63086	67.4
165.65823	8.0
167.10829	191.3
167.14162	722.3
168.13412	65.1
169.12288	471.5
170.12451	78.8
171.1041	335.0
171.13045	52.7
172.05731	19.1
172.10236	41.0
173.13152	314.4
173.27452	21.2
175.11627	26.1
175.1465	452.8
176.15086	277.3
176.20967	5.3
176.80104	29.0
177.12563	108.4
177.1638	721.4
177.2406	5.0
178.12933	158.0
178.17703	5.0
179.05019	98.6
179.10756	83.5
179.14011	360.7
179.17932	377.1
179.49719	26.5
179.75569	35.0
181.02647	151.1
181.12263	317.3
181.15756	275.5
181.18835	6.0
181.44014	26.2
181.52554	32.0
181.56303	31.0
182.12764	64.0
183.11374	342.6
183.1716	152.1
184.07353	282.8
185.09344	119.7
185.12753	16.0
185.15755	143.7
185.58722	15.1
186.15993	41.2
187.10986	247.8
187.1498	369.4
189.12425	63.0
189.16592	755.8
189.27132	11.1
189.78398	6.1
190.4362	12.5
191.10852	57.6
191.1422	440.1
191.17821	320.8
193.15982	500.9
193.19032	176.9
195.10982	32.7
195.13634	802.0
195.17126	172.7
196.14522	40.0
197.12875	95.1
197.14265	135.2
197.18637	46.6
198.05386	240.7
198.29956	6.0
199.00204	75.4
199.14462	123.6
199.16858	142.1
201.01698	45.4
201.12845	265.9
201.16158	286.5
203.10605	80.6
203.14357	687.2
203.17484	261.7
203.22932	15.2
203.65349	11.4
204.18683	171.9
205.04111	47.0
205.15843	431.7
205.19386	333.8
205.23462	16.0
205.32428	19.1
205.49127	35.1
206.12181	66.3
206.19872	105.3
206.38699	8.1
206.66196	53.7
207.13712	458.9
207.17458	86.2
207.20772	189.2
207.37744	35.0
207.56975	17.7
208.02898	25.4
208.17923	16.1
209.12723	298.6
209.15294	461.3
209.18655	58.2
210.15614	15.2
211.11009	74.1
211.14105	84.0
211.17146	136.2
213.16527	58.7
213.17665	76.2
213.30853	18.1
215.08989	42.5
215.14037	68.2
215.17944	349.9
215.84537	31.1
216.08556	12.1
216.14218	63.3
217.15854	369.3
217.19255	365.2
217.49367	35.4
218.11977	6.0
219.1382	109.1
219.17026	86.7
219.2123	327.2
220.16989	56.6
220.2153	65.7
220.79764	11.4
221.05595	118.7
221.15326	127.6
221.1915	400.2
221.22748	161.2
221.32053	9.1
222.19243	153.6
222.38269	21.0
223.14696	347.1
223.16574	269.0
223.24438	24.0
223.74867	18.0
224.0713	33.3
225.16202	75.9
225.2242	27.9
226.16336	46.0
227.13983	236.2
227.1769	198.2
228.14851	100.2
229.19121	312.1
230.19403	65.1
231.14458	11.8
231.2093	415.4
233.15201	16.5
233.19601	70.3
233.22443	210.1
235.05246	243.2
235.17049	149.4
235.20079	147.0
235.23766	115.0
236.04387	43.2
236.24142	62.0
237.18628	400.5
237.22104	131.8
237.46703	31.2
237.53203	9.6
238.1891	61.2
239.14856	81.4
239.17827	126.0
239.23004	31.6
241.10881	103.0
243.1362	304.1
243.17238	122.7
243.20863	485.5
243.2693	52.4
244.14458	993.0
244.2168	23.6
244.25687	48.9
245.14961	197.6
245.18118	40.0
245.22533	948.3
245.2795	20.0
246.15851	1085.8
246.22237	10.1
247.03593	31.0
247.08722	29.0
247.16739	320.3
247.20341	421.3
247.23935	96.7
248.24127	70.8
249.18539	137.0
249.21915	176.6
249.69409	16.1
250.18889	17.0
250.25838	146.9
251.16331	93.2
251.20035	319.6
251.23941	66.8
252.19102	75.3
252.30049	104.6
252.51932	19.3
253.18657	110.5
253.20164	90.1
255.16389	52.1
255.20825	296.2
256.20999	187.1
257.18991	33.1
257.22537	265.9
259.17072	227.6
259.23901	372.7
259.90182	34.0
260.0795	123.2
261.1778	132.9
261.21991	460.8
261.255	197.2
261.40649	5.0
261.50226	26.0
262.18671	132.2
262.21671	165.1
262.26517	62.4
263.1644	13.5
263.19925	523.6
263.23386	624.6
263.27429	252.4
263.32254	16.1
264.09775	67.2
265.17618	64.4
265.2157	767.4
265.76569	16.9
266.05795	118.5
266.21973	183.1
267.26968	31.4
268.29391	163.1
269.18735	44.0
269.22226	49.7
269.29739	21.1
271.20459	85.1
271.23895	200.2
272.63239	16.5
273.1814	75.3
273.21887	343.3
273.25528	326.5
274.19153	244.8
274.26852	25.8
275.23453	27.1
275.26886	85.7
276.12225	138.7
276.19916	57.7
277.21378	396.1
277.25403	358.1
277.30576	12.0
277.56622	14.4
277.8154	22.1
278.06964	34.3
279.23096	969.1
279.43921	30.1
279.58716	11.8
279.84784	20.0
280.2319	37.0
281.20728	126.8
281.2471	135.0
282.57623	120.8
283.20444	459.0
283.25925	81.4
284.21082	68.1
284.97888	10.1
285.22452	185.6
285.25635	290.6
286.10257	106.4
286.37866	100.1
287.10278	92.4
287.19974	329.0
287.23364	506.9
287.27167	301.7
287.67422	29.4
288.20798	100.6
288.24081	60.6
288.73285	14.3
288.77878	88.9
289.21509	394.2
289.25351	230.2
289.3382	7.6
290.22238	108.1
290.25031	68.0
291.19461	185.1
291.22836	2826.8
291.2634	657.1
291.32285	19.1
291.7348	42.4
292.16812	16.1
292.19507	53.5
292.23737	232.9
292.27618	66.5
292.81641	23.0
293.08578	77.1
293.24588	138.6
293.35291	31.6
293.68311	25.5
293.85281	8.3
294.31543	2339.5
294.42014	48.4
294.67001	43.0
294.78964	30.3
295.21964	49.2
295.25247	60.8
295.31824	14502.6
295.55417	26.1
295.5845	31.6
295.64554	23.6
295.67972	6.1
295.69174	28.0
295.74594	65.2
295.78159	15.3
295.83731	26.3
295.88306	18.2
295.92496	20.0
295.9436	23.3
295.96988	29.2
296.17224	174.0
296.24228	54.3
296.32169	344.3
296.47748	10.9
296.69135	44.2
296.7868	71.2
297.07465	31.0
297.10971	157.8
297.22037	107.2
297.25449	8.0
298.25867	129.1
299.24838	38.3
299.27219	167.3
299.38678	41.3
300.20471	122.7
300.24182	22.4
301.21426	385.0
301.25058	304.7
301.64142	10.1
302.24738	45.1
303.22525	215.5
303.26978	115.0
303.67157	26.3
304.13608	42.4
305.20407	76.4
305.24503	594.9
305.54657	14.6
305.71371	38.3
305.82227	24.2
306.28674	69.5
307.04193	24.7
307.22302	298.7
307.2576	350.1
307.33676	156.7
307.3912	13.2
307.5466	24.0
308.23718	26.7
308.30045	91.5
309.20157	89.0
309.24222	427.8
310.25247	27.5
311.24399	157.8
311.26822	310.0
311.33331	10.1
312.32578	1642.4
312.83252	42.7
312.97992	18.3
313.24371	73.1
313.27982	59.0
313.32965	6410.3
313.39999	63.3
313.44696	56.3
313.53836	24.3
314.01437	34.6
314.32983	554.3
314.44754	24.7
314.68643	28.2
314.87503	27.1
315.00275	126.5
315.23093	504.0
315.26935	615.3
315.29843	292.4
315.35919	11.0
316.23666	21.5
317.24963	539.9
317.36325	14.2
318.24298	56.5
319.22516	1519.8
319.25763	780.0
319.32141	20.2
319.79639	8.2
320.26413	102.4
320.33765	14.1
321.20255	149.2
321.24533	199.4
321.27402	354.4
321.43369	62.2
322.23962	99.6
322.29333	38.8
323.22507	89.4
324.62784	10.1
325.25183	55.9
326.08987	94.0
327.27075	228.4
329.24728	144.9
329.28168	300.7
329.31653	180.4
330.20175	11.3
331.26544	432.1
331.33511	18.0
331.65186	18.8
331.70868	53.0
332.24109	32.2
332.79895	22.2
333.23828	315.7
333.2785	1344.9
334.01062	21.9
334.04355	33.6
334.20865	15.5
335.18292	60.0
335.2504	67.1
335.29636	336.9
335.34778	27.1
336.26492	90.5
336.32761	43.5
337.18851	171.5
337.23499	425.6
337.26968	116.5
337.32483	6.0
338.23856	30.1
339.1174	117.8
339.2645	113.4
339.97046	29.7
341.24594	154.2
341.27646	32.0
343.11014	27.5
343.13181	56.8
343.26245	637.9
343.66315	26.5
343.75372	18.1
344.2645	123.1
345.27365	276.2
347.25452	89.9
347.29257	436.9
347.33432	138.8
347.43985	16.2
347.5563	10.4
348.30258	23.0
349.26917	75.3
349.31458	51.8
351.3017	98.8
353.23248	18.0
353.285	125.0
353.32407	342.6
353.39966	8.4
355.15683	87.1
355.31314	46.6
357.18338	115.8
357.28229	289.1
357.35596	10.0
359.58716	13.6
361.27219	102.7
361.30444	56.0
361.3349	94.6
362.27869	12.0
363.29025	71.0
363.90637	12.5
365.26425	220.5
365.33539	12.5
367.33374	432.2
368.34641	227.0
369.09943	21.8
369.31784	72.7
369.34039	38.0
370.11572	14.0
370.22861	94.0
370.35696	15.0
371.14816	61.5
371.2933	113.3
371.32983	389.3
372.32501	28.6
372.36911	43.1
372.54865	27.3
372.76349	33.8
373.30753	49.7
374.31055	78.5
375.3252	80.1
376.28012	40.1
377.22818	13.7
377.32336	230.9
378.31641	9.0
378.48032	14.0
378.88916	12.9
379.28531	171.6
382.13596	24.9
383.31787	24.7
385.34598	574.5
385.41776	11.0
386.34976	17.2
387.32101	364.2
388.40015	12.2
389.30032	71.9
389.34058	3135.2
389.55923	32.0
389.6145	49.2
389.68842	16.8
389.827	42.7
390.03986	16.2
390.34686	235.1
390.65842	28.1
391.83542	35.1
392.29111	393.2
393.29358	1957.6
393.69528	25.7
393.75467	98.9
395.2355	13.2
395.32947	1517.7
395.58191	43.2
395.93964	18.1
396.33493	217.6
399.22049	35.0
399.57666	19.3
403.3559	2960.3
403.65155	42.3
403.78241	12.7
403.85452	57.1
403.89026	58.2
404.24686	201.1
404.28833	22.0
404.35623	874.3
404.61972	18.8
404.80579	57.2
405.37527	87.3
405.99496	10.4
406.18646	92.8
407.30045	16.0
407.34885	272.1
407.50006	27.8
408.15012	43.3
408.3609	12.2
410.17551	73.1
411.0751	75.6
412.37018	124.9
413.27026	52.8
413.34018	7384.4
413.71899	56.4
413.79883	36.4
413.88278	31.1
413.92242	31.1
413.95438	41.0
414.10107	26.1
414.15805	59.1
414.29562	39.3
414.34128	498.7
415.17877	123.0
415.31818	24.4
416.97894	7.3
417.29898	46.2
417.33414	136.2
417.80966	183.7
420.25958	86.0
421.36847	283.3
422.37228	27.1
423.23035	23.6
424.02496	17.7
424.28455	16.2
426.24051	13.4
430.36716	58.0
430.98679	40.9
431.23288	9.6
431.28857	41.4
431.35291	6215.9
431.43311	31.0
431.755	62.7
431.81299	49.8
431.98941	32.5
432.08484	35.4
432.12558	35.1
432.29987	21.0
432.3544	847.5
432.43164	6.1
432.6712	23.2
432.98706	9.2
433.34161	33.1
433.42133	6.0
435.28491	70.4
438.17078	14.0
439.33563	83.2
448.32117	136.1
449.21515	20.1
449.32205	5488.4
449.50238	57.0
449.63565	42.7
449.67294	20.1
449.70215	17.7
449.76022	21.1
449.7869	67.4
449.89273	12.3
449.9967	13.1
450.26181	139.4
450.32324	517.0
450.36584	328.1
450.44589	18.8
450.61987	37.4
450.67734	51.0
451.36987	13.4
455.46381	27.4
466.17172	23.1
466.53015	13.1
467.03067	32.3
467.10397	72.8
467.21271	302.5
467.32199	11714.1
467.45029	64.6
467.50882	82.1
467.53491	61.9
467.5748	57.0
467.67258	17.0
467.76245	13.1
467.79965	20.4
467.95029	93.6
467.98395	140.0
468.05707	70.4
468.10098	40.1
468.15335	22.0
468.25534	44.9
468.32083	1089.0
468.46384	35.8
468.56793	21.1
468.59836	41.7
468.80862	6.2
468.84158	25.2
469.32953	34.0
470.24829	42.5
472.38467	34.0
526.32056	42.1
534.64893	13.0
537.34601	31.2
545.38184	125.6
589.13751	23.1
610.39124	57.8
615.60425	137.1
615.69794	5.0
686.06311	34.0
756.16492	15.0
758.36597	39.0
761.35712	68.0
764.44971	17.1
774.52271	6.4
853.53497	26.0
910.65234	38.3
925.60223	22.0
1099.66028	16.3
1111.77832	22.9
1148.3335	40.1
1163.28931	22.8
1177.48218	25.3
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IA2
PEPMASS=467.374293
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 32.0638; sirius atomic difference: -2C, 4H, 6N, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IA2
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IA2
SCANS=2437
ADDUCT=[M+H]+
EXACTMASS=466.36699300944
FORMULA=N/A
SPLASH=splash10-01q9-5977700000-c8e1a464592147514084
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
43.05476	255.2
43.0793	11.5
44.21767	27.1
45.17492	28.5
49.18761	45.0
53.04058	165.2
55.01671	192.1
55.0541	1114.1
57.07003	1164.6
59.04725	207.1
59.07372	8.0
67.05404	1781.0
68.05673	71.0
68.34966	12.2
69.07018	896.3
69.1022	11.0
69.20631	28.0
70.07403	306.0
71.08534	634.0
71.12624	17.2
71.15318	54.9
72.40741	26.4
74.09537	158.2
81.03328	32.7
81.07024	2547.0
81.22121	20.2
83.08527	1510.0
83.56635	44.3
85.02792	270.7
85.06437	170.1
85.10049	331.0
85.13469	11.1
87.04282	54.6
87.07986	180.1
90.05899	48.3
91.0536	176.2
93.06937	141.5
95.08478	1214.5
95.12478	13.0
95.7359	24.9
97.06142	92.6
97.10096	838.6
97.41726	19.3
99.04342	153.8
99.07949	923.7
99.27267	17.7
100.08346	159.0
103.03665	89.3
105.06741	417.8
106.43462	224.0
107.08621	1059.4
108.08847	95.9
109.06308	398.1
109.10172	472.9
109.56295	37.4
111.07626	16.4
111.11689	670.1
111.65609	34.0
113.05826	304.7
113.09444	388.6
115.0703	75.0
117.07157	146.7
119.08585	614.4
121.0648	94.0
121.09859	357.1
121.49884	10.7
123.11774	1650.0
123.16814	30.0
123.20289	51.1
123.32298	36.2
123.61431	16.6
124.1194	11.1
124.14265	16.0
124.99663	45.3
125.06124	32.7
125.09261	400.6
125.12971	162.8
127.07318	122.8
127.11059	353.8
127.1487	22.0
129.08798	135.3
131.08757	35.0
131.14461	21.6
133.09866	487.3
135.0773	45.1
135.11615	115.3
137.05811	86.5
137.13026	357.2
137.21758	6.1
137.33533	24.9
137.77716	14.0
139.07413	238.3
139.11041	656.8
139.59911	18.0
140.32674	6.2
141.09543	92.5
141.1268	894.4
141.24692	24.0
143.08417	72.1
143.72517	42.1
145.06343	216.8
145.10097	601.1
146.12819	22.0
147.07765	54.4
147.11694	241.3
147.36249	7.0
149.07291	36.1
149.13058	299.4
150.13629	21.5
151.11183	453.8
151.14389	70.3
152.1105	99.7
153.08727	117.8
153.12543	38.1
155.10689	416.3
155.14166	131.1
155.96118	42.1
157.10107	27.1
159.11659	50.2
161.13388	284.4
161.17648	8.1
161.44646	13.6
163.11006	233.5
163.14268	91.0
165.12523	111.1
165.16122	112.1
166.35597	85.4
167.10439	541.6
167.14313	181.2
167.19627	20.6
169.08238	163.7
169.12108	511.1
171.10257	173.5
171.11722	211.0
172.62077	15.4
173.13205	732.7
174.12462	45.6
175.11223	259.1
175.14433	118.0
177.05312	94.6
177.1261	477.4
177.16194	368.0
177.37138	24.4
177.39873	21.8
177.84097	22.0
178.13908	12.1
179.1015	54.4
179.14401	144.0
179.17839	274.7
179.43257	22.1
181.04964	221.8
181.091	13.7
181.12114	317.4
181.15903	73.5
181.19655	6.0
184.07202	104.4
185.13191	223.1
187.07126	89.2
187.10979	24.1
187.14581	155.4
189.12749	110.1
189.16229	825.6
189.21635	17.4
190.09579	63.2
190.16676	372.8
190.20528	18.0
191.105	139.7
191.14323	478.0
191.17491	467.4
191.43471	48.0
192.18077	68.1
193.12325	267.0
193.15611	225.5
195.13594	186.6
195.17142	116.2
197.4872	54.3
199.14348	259.2
201.1243	114.2
201.16422	510.0
203.13838	265.6
203.17888	156.6
203.57309	28.3
205.15569	431.7
207.1377	91.7
207.17168	383.6
207.21207	113.1
209.11288	157.1
209.1541	293.7
209.77196	27.1
211.14522	197.1
211.2003	7.0
213.11186	101.4
213.16571	176.1
214.13347	180.4
214.18457	13.2
215.14148	257.6
215.1758	193.1
217.09875	226.7
217.11987	75.0
217.15935	68.3
217.1909	118.7
219.17407	183.8
219.20868	39.2
219.66948	47.3
221.1185	146.2
221.14496	201.7
221.1929	146.7
222.15443	159.0
223.16737	322.3
224.26587	17.7
225.15817	155.2
227.17828	8.2
227.20026	73.7
228.18576	29.6
229.15625	102.2
229.19138	219.1
231.16872	46.1
231.20671	123.6
231.59276	40.7
233.1467	39.2
233.18863	155.3
233.22	58.3
235.1299	15.1
235.20084	199.7
235.23541	134.6
237.14078	90.5
237.18378	825.4
237.25551	11.4
239.01172	11.1
239.17564	74.8
241.18829	55.5
241.22221	125.5
243.17	124.0
243.67407	43.0
244.20587	82.4
245.15166	264.8
245.22784	199.3
245.59276	19.2
245.63223	16.1
246.15582	96.2
247.15002	111.1
247.20998	65.0
247.23915	450.3
248.07454	51.7
249.21924	139.3
249.25571	140.8
251.20047	231.0
251.23438	26.1
252.08455	50.5
252.19693	113.0
255.20482	54.6
255.95212	31.1
257.18878	36.9
258.06805	6.1
259.20093	29.1
259.2417	169.1
260.20602	144.0
261.18893	38.5
261.2229	108.4
261.25726	259.3
262.79599	164.3
263.20041	232.2
263.2366	838.4
263.27353	238.4
263.55295	23.6
263.89075	26.0
264.20279	93.2
265.17175	122.1
265.21304	153.1
266.28638	91.1
267.2059	48.3
269.18442	83.6
269.2431	194.7
270.19092	137.5
271.15497	53.8
271.20581	75.1
271.23679	106.6
271.33157	8.2
272.08014	21.8
273.1861	323.0
273.2121	118.6
273.25818	476.0
275.20056	92.0
275.2348	61.0
275.27539	30.0
276.89346	21.8
277.21512	213.1
277.25476	130.3
277.37091	25.1
279.1582	91.3
279.20297	148.9
279.23071	603.1
280.22632	71.2
283.20419	250.6
283.24063	197.0
284.01102	76.3
285.21536	159.2
285.25278	48.5
285.87061	22.6
287.19574	171.3
287.23297	197.6
287.27106	140.4
287.44852	12.2
288.23914	30.0
288.28046	22.2
289.21619	353.2
289.25421	294.7
290.06699	26.5
290.29181	68.5
290.73215	73.9
291.23077	797.2
291.26819	209.4
292.23328	118.8
292.37469	50.2
293.2066	156.4
293.24884	854.5
293.88013	16.8
294.16815	40.1
294.28235	90.5
295.11136	78.5
297.18204	77.1
297.23404	114.2
297.26001	420.1
298.24911	60.1
299.23685	283.0
299.2702	115.0
300.24213	61.0
301.21317	681.0
301.25525	411.5
302.22598	26.2
303.22928	621.8
303.34564	21.6
303.83664	36.6
305.11798	83.8
305.19595	39.1
305.24377	350.4
305.28857	168.2
305.45096	9.0
305.62753	34.5
307.22803	227.4
307.25836	436.8
307.50848	9.1
307.61237	41.0
308.13577	53.2
308.17502	19.3
309.24075	203.0
310.24188	70.7
311.23654	347.0
311.27374	161.6
312.20978	63.0
313.24924	23.1
314.2561	139.6
314.86453	145.0
315.23416	276.1
315.26602	382.0
315.59525	39.0
316.14835	132.6
317.24692	421.6
317.81424	35.0
319.22632	1364.6
319.25824	532.0
319.55243	24.0
321.2756	182.1
323.2182	24.3
323.25684	11.1
324.27853	85.2
325.25067	308.8
325.29468	95.3
327.23276	36.2
329.25647	106.2
329.28369	204.9
329.30832	135.5
330.24451	297.9
330.32153	20.0
331.26288	851.6
332.25525	143.2
332.29672	203.1
332.36435	8.3
333.24243	191.2
333.27792	591.7
333.66711	29.1
334.2825	176.7
335.26456	101.9
335.3335	52.8
336.27728	29.0
337.23492	610.6
338.22888	9.7
339.27411	18.2
341.29843	137.6
341.33383	28.1
341.93115	27.0
343.2634	435.1
345.28128	57.9
345.5704	13.2
345.70978	13.2
347.04303	20.5
347.23105	17.7
347.26517	197.2
347.29111	330.6
347.33188	61.1
348.25043	120.9
348.27478	53.1
349.09348	13.6
350.09448	23.2
351.25067	85.4
351.30603	40.0
352.19876	148.6
353.19739	16.7
353.2778	121.0
353.32516	49.4
357.28427	284.7
358.34763	9.1
358.94815	79.0
361.27219	530.7
363.31943	160.4
367.05991	10.6
367.29813	59.9
367.3327	260.8
367.9234	34.0
369.25656	62.3
369.31424	241.3
369.34338	192.2
370.35452	79.4
371.33133	405.6
373.31265	9.4
374.34213	99.3
375.32086	281.4
375.34842	116.9
375.72849	6.0
377.3165	90.2
378.14804	13.9
378.32458	190.3
378.39581	6.0
379.34869	93.2
385.30853	114.7
385.34424	363.8
386.34308	55.4
386.78259	40.0
386.99554	13.1
387.32379	149.9
387.37787	184.0
389.30365	107.1
389.3446	1420.1
389.41391	21.0
390.34338	292.2
390.41241	11.0
391.09024	75.4
393.27725	62.7
393.33044	88.4
395.24033	77.1
395.32962	440.6
396.32883	248.2
399.31989	46.0
403.2597	14.7
403.35593	3183.4
403.63211	41.7
403.72012	37.6
403.92282	32.0
404.18204	48.1
404.31577	67.6
404.36023	392.4
404.69894	8.1
405.32419	207.5
405.3671	95.0
405.95215	33.1
406.33539	20.2
407.35022	319.1
413.34048	5029.9
413.74622	70.3
413.83871	110.1
413.88477	90.7
414.34299	315.4
414.39429	12.9
414.42682	31.6
415.75699	37.3
417.26801	59.2
417.3342	81.9
417.37491	61.0
418.32776	26.9
421.31696	74.5
421.3642	233.5
422.33041	125.4
422.38461	53.2
422.41318	36.3
426.23227	44.5
431.35086	4149.1
431.70514	13.0
431.89304	23.1
431.97949	37.4
432.03677	30.1
432.12759	12.1
432.16339	49.0
432.35913	360.7
432.42123	10.0
432.48465	10.3
433.31552	95.5
435.27222	118.0
435.3504	18.5
435.4035	112.9
435.4718	5.1
439.35596	127.7
439.4054	6.0
449.24988	15.0
449.36209	1649.0
449.68674	56.4
449.9353	34.0
449.95819	30.4
450.0463	10.0
450.39014	313.3
467.05988	28.5
467.17413	10.0
467.22205	26.8
467.26715	109.9
467.30862	707.2
467.36234	320.8
468.11389	88.0
468.33182	150.2
468.43082	55.8
497.59314	35.3
506.34515	24.2
577.27655	87.0
662.35791	43.0
752.5069	17.7
1039.59827	29.9
1087.46106	13.6
1092.11475	30.4
1176.05701	13.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IA3
PEPMASS=467.374307
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 32.0638; sirius atomic difference: 2C, 8H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IA3
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IA3
SCANS=2438
ADDUCT=[M+H]+
EXACTMASS=466.367007250977
FORMULA=N/A
SPLASH=splash10-01q9-5966600000-c782dc8f4f6ef04aec1e
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
43.05431	288.1
44.01922	146.0
45.05209	167.9
46.06336	25.7
55.01727	145.5
55.03252	14.2
55.0551	311.4
55.1586	43.1
57.03358	423.5
57.06948	421.5
57.21497	22.0
57.59849	30.2
58.07299	328.3
58.09499	8.7
59.0483	230.5
61.03842	96.1
67.05425	1376.6
67.18179	16.4
67.33597	22.0
68.0579	89.6
69.03338	207.0
69.06988	676.7
69.1051	9.0
71.08569	360.2
71.1088	10.6
71.21395	32.2
71.35251	24.7
72.08668	79.5
73.24134	33.0
79.05345	73.5
81.06931	3013.8
81.10477	48.5
81.237	9.3
81.25333	16.1
81.33966	54.2
81.49727	22.1
81.52553	27.0
82.07317	135.3
83.04853	244.5
83.08518	1537.5
83.33781	20.3
84.08654	60.5
85.0287	305.1
85.0647	225.9
85.10123	246.8
91.05417	206.2
93.07004	390.8
95.08511	1354.7
95.33891	6.4
96.09	93.1
97.06483	657.5
97.09997	1784.5
97.14635	19.0
98.10511	90.2
99.08025	573.9
99.12275	8.7
99.14812	10.5
101.0229	120.3
101.05784	166.7
103.03708	25.2
104.08716	144.3
104.10713	372.0
105.06799	108.6
106.04963	134.8
107.04562	46.1
107.08507	860.1
107.16404	33.3
107.29653	35.6
107.48486	30.0
107.87083	19.3
109.06487	193.3
109.10053	1524.7
109.1415	11.3
109.40359	13.7
109.9212	36.0
111.04438	103.8
111.07957	304.9
111.11548	243.8
111.42152	12.0
113.059	75.1
113.09556	264.2
115.07436	119.4
119.08099	46.1
119.99286	13.7
121.06232	67.1
121.09938	95.8
122.10528	129.5
122.13667	10.4
123.07829	419.0
123.11614	2713.6
125.05881	178.0
125.09353	195.6
125.12917	38.2
125.32924	10.8
125.45023	24.2
127.07428	76.0
127.11094	304.2
131.08441	214.3
131.1044	74.7
133.06209	49.4
133.0999	214.0
133.30928	45.3
133.36295	25.2
133.62717	23.2
133.88811	45.3
134.10223	75.9
135.07672	214.6
135.1167	187.1
136.08751	53.0
137.09682	186.6
137.13228	650.9
137.19443	7.3
138.13165	64.0
139.07516	54.2
139.08678	106.8
139.11107	428.3
140.07913	120.6
141.12479	292.6
141.16122	186.4
142.31543	23.8
145.09889	348.6
145.14204	6.1
147.07608	103.5
147.11566	408.1
147.16037	15.4
147.66246	20.2
148.11877	98.4
148.53081	102.4
149.09436	210.0
149.1302	405.5
151.11073	515.8
151.14806	415.7
151.19925	21.0
153.09367	227.5
153.12828	208.3
153.1555	37.3
155.10451	344.3
155.13943	78.2
156.10896	37.0
157.08554	540.3
157.13171	5.0
158.08394	36.0
158.10664	99.0
158.40718	35.0
159.11516	466.1
160.28018	19.8
161.12941	369.3
162.13403	139.4
162.98735	16.0
163.07829	211.8
163.10947	298.4
163.14687	378.3
163.20949	5.1
164.15115	139.3
165.08514	42.2
165.12639	449.9
165.1633	339.3
165.37123	15.1
167.06639	126.8
167.10458	510.2
167.12471	170.1
167.14452	209.2
167.18289	15.1
169.12196	288.2
169.16103	65.9
170.12479	95.9
171.03606	133.1
171.11905	156.9
171.13295	175.8
171.17226	7.1
173.13173	714.3
173.17415	16.2
174.83617	43.6
175.11935	35.5
175.14569	757.3
175.20834	6.0
175.40768	32.9
176.15059	346.4
176.20877	16.1
177.12924	332.0
177.16621	322.6
179.10107	149.1
179.13969	214.4
179.17986	146.8
181.07765	173.8
181.12029	676.7
181.15749	279.2
181.20914	8.1
182.12668	28.5
182.16264	44.1
184.0708	628.8
184.10805	15.1
185.13058	91.1
187.1474	430.1
187.19559	13.0
187.73836	10.3
188.14369	15.6
189.12569	226.3
189.16219	400.5
189.77872	35.6
190.08629	84.2
190.16252	56.9
191.14091	142.4
191.18076	157.8
191.35785	14.4
193.08482	101.6
193.1171	242.4
193.1947	85.2
193.29175	14.0
195.10031	116.2
195.13965	422.6
195.17557	95.9
196.33028	32.2
196.99568	107.6
199.14668	267.5
200.03322	63.5
201.07039	28.0
201.12044	179.0
201.16066	259.7
203.13992	294.0
203.17677	124.3
204.14754	53.1
205.11821	115.6
205.155	281.2
205.19119	67.1
207.12834	135.9
207.17136	21.0
207.20631	141.6
207.27141	10.3
208.11861	57.5
209.15364	168.0
209.18555	96.3
209.36673	18.5
210.17917	179.8
213.12262	53.6
213.15948	126.4
215.14005	40.1
215.17488	164.0
217.12045	205.8
217.15962	77.0
217.19193	294.8
219.12413	99.6
219.17804	95.0
219.21324	119.6
219.36386	10.4
221.08209	33.3
221.15376	172.2
221.19133	261.3
221.37173	11.0
221.7289	15.2
222.15422	182.2
223.16559	415.2
226.12988	107.9
227.2099	34.2
228.68889	91.6
229.1272	5.0
229.19159	98.9
231.17261	141.0
231.20967	515.3
231.26927	5.0
233.15529	75.4
233.18611	102.8
233.22072	131.5
234.22635	184.2
235.16307	194.4
235.20476	367.2
236.17184	132.2
236.20337	37.0
237.145	54.8
237.76117	41.7
239.18269	22.1
241.157	109.1
241.19112	51.9
243.21117	56.3
243.44102	12.5
245.15211	431.2
245.1916	309.0
245.22285	72.3
245.26735	5.2
246.162	158.1
247.0843	21.0
247.20747	66.8
247.23961	163.9
247.60396	39.1
247.85567	10.0
249.18973	72.9
249.2235	167.1
249.26146	68.8
251.18053	263.7
251.19551	212.4
252.19038	51.0
253.18979	118.1
255.10223	57.3
255.17508	225.3
255.21042	141.9
257.19003	29.0
257.22452	218.7
257.85303	51.0
259.20541	58.6
259.24335	173.8
261.21939	194.3
261.25443	191.4
263.19302	113.4
263.23816	328.2
263.73364	72.5
264.10284	7.8
264.24146	82.0
265.09097	173.7
265.19156	89.2
265.21616	508.0
265.3674	22.3
267.18402	70.6
267.20874	56.1
269.19	210.5
269.21896	259.6
269.26782	5.0
269.88031	75.6
270.2388	28.1
271.20129	68.5
271.23618	69.8
273.17883	189.1
273.21814	584.6
273.25372	215.3
273.30591	6.0
274.21542	11.6
275.20163	139.0
275.27078	147.2
275.53445	25.1
276.13525	13.5
276.20578	87.0
276.23596	66.5
276.70624	39.7
277.2153	555.2
277.24872	353.8
277.91003	22.0
278.18063	93.1
279.22992	879.3
280.23526	74.0
281.88074	38.1
282.18442	33.1
283.1973	184.0
283.23575	55.6
285.21701	276.9
285.26038	145.1
287.20294	78.0
287.23642	118.2
287.27203	65.1
287.36072	21.2
288.28952	13.0
289.21252	214.1
289.28537	46.1
291.23126	1587.6
291.43042	15.0
291.62738	17.1
292.07193	6.0
292.23587	165.1
293.21191	1133.4
293.24353	458.1
293.28235	360.7
294.13159	53.2
294.30783	155.9
295.1825	16.2
295.23776	108.1
295.3132	108.6
297.25873	33.1
299.08484	10.0
299.19913	19.1
299.27231	125.1
299.35257	45.0
300.19247	45.2
301.04868	25.7
301.21454	893.2
301.38461	93.6
301.4772	9.2
301.54364	6.0
302.17276	80.5
302.21234	45.8
303.23337	716.8
303.32657	11.8
304.22656	59.1
305.20734	102.6
305.24808	486.4
306.24274	19.9
307.21609	157.1
307.25974	380.1
307.29984	64.1
308.26556	45.0
308.99927	73.6
309.24194	921.9
309.30954	20.8
309.35199	12.3
309.47565	13.3
309.53091	20.2
310.00815	35.0
310.25183	25.4
311.23605	138.5
312.20404	14.0
313.28836	39.2
315.23145	668.2
315.26074	239.6
316.23761	89.2
316.26517	154.1
317.21957	58.0
317.24857	313.0
317.29483	12.0
318.16888	26.7
318.44894	28.3
318.68436	20.5
319.22498	2307.2
319.2569	1169.3
319.29254	185.3
319.35031	84.2
319.3905	5.2
319.44714	45.8
319.92578	43.9
320.05646	39.2
320.23117	44.8
320.25378	69.3
321.23376	83.8
321.27252	101.5
322.98193	33.1
324.22769	71.6
325.24081	102.1
325.26028	48.8
327.25876	92.8
327.30478	6.1
328.25937	43.3
329.24478	204.5
329.28525	270.5
329.34268	9.2
329.45648	16.1
330.25229	15.1
331.26266	203.0
331.31772	5.0
333.24268	227.0
333.27933	530.7
333.73727	19.1
333.91516	8.0
335.25867	98.9
335.29434	155.7
337.2348	731.2
337.31079	88.0
337.77078	34.1
337.88541	41.2
339.26566	77.9
343.10434	61.6
343.14832	81.4
343.26636	262.2
343.32654	68.5
345.27884	668.1
345.52258	17.2
346.28735	127.2
347.25443	163.8
347.29092	275.9
349.23624	47.0
349.26254	87.1
351.24533	317.6
352.026	70.1
353.27802	110.5
353.32275	52.6
355.24664	69.5
357.31577	100.6
358.27554	37.3
359.28552	47.9
363.28427	189.4
363.34921	8.4
365.263	250.3
367.30438	75.7
367.33676	132.1
369.3125	69.3
370.35864	111.2
371.29019	87.2
371.3298	259.9
371.4003	14.1
372.30365	118.2
373.30786	34.5
375.29269	95.1
377.32138	349.4
378.34967	88.3
381.31387	113.5
383.27618	12.7
385.34387	589.5
386.27606	98.7
386.34793	200.7
387.31509	56.0
389.30383	12.1
389.33923	1118.2
389.81244	43.2
390.26709	50.6
390.33383	76.2
393.35629	20.0
393.90787	20.1
395.28238	29.5
395.32791	640.9
396.3334	30.1
397.30948	64.6
400.33459	21.0
403.35516	2281.5
403.49149	66.6
403.59122	38.0
403.69141	11.3
403.76068	67.3
404.18875	39.0
404.24484	36.4
405.33649	55.0
405.36896	153.8
407.34955	265.2
408.34528	23.5
411.32944	92.1
412.3187	108.4
412.45398	71.4
413.22906	49.0
413.34052	4327.0
413.41852	39.3
413.52664	27.2
413.55496	16.0
413.61151	24.1
414.00739	27.0
414.08038	76.9
414.30493	20.5
414.34198	429.5
414.41522	8.2
414.52338	15.1
415.31888	14.1
417.3367	118.2
417.85202	49.0
418.37393	77.5
419.3671	26.0
420.26044	48.2
421.29608	129.7
421.35989	98.3
422.36584	59.0
422.40216	39.6
423.31329	17.0
426.16415	18.4
427.37393	15.0
431.35031	3778.5
431.67877	56.0
431.9223	32.5
432.35287	490.3
432.5224	23.2
433.32556	24.5
433.92032	34.0
435.30099	84.1
435.35483	35.2
439.32755	96.1
439.42099	30.6
441.07904	32.8
449.18256	131.0
449.30057	45.9
449.36127	1886.6
450.0787	43.6
450.14996	18.1
450.29016	26.5
450.38385	472.3
450.50421	25.1
450.83643	12.0
467.09109	126.8
467.24222	40.6
467.31439	1212.8
467.36389	634.1
467.38675	560.0
468.01328	46.5
468.18484	36.1
468.3143	650.2
468.3736	160.8
468.49838	11.0
468.75696	25.2
485.23495	27.7
485.93228	44.0
492.33234	87.9
716.83923	24.0
749.46387	6.1
763.6485	19.6
957.96954	30.0
959.9295	29.0
1145.20251	28.5
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IA4
PEPMASS=467.374338
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 32.0638; sirius atomic difference: 2C, 8H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IA4
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IA4
SCANS=2439
ADDUCT=[M+H]+
EXACTMASS=466.367038003305
FORMULA=N/A
SPLASH=splash10-02ai-5966500000-a7e52031d7a54ec689a1
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
41.04024	79.6
43.0548	1084.7
44.05018	825.1
44.24118	44.8
46.06516	20.8
51.2636	55.1
51.27802	8.1
55.01718	190.7
55.05443	1453.8
55.18476	37.0
57.03371	460.1
57.07009	3306.0
57.12331	9.3
57.4155	7.1
59.0492	427.7
67.05451	4849.0
67.2025	35.9
67.26325	19.9
67.32536	61.0
67.4381	22.4
67.7191	25.6
69.03453	256.1
69.07	2911.7
69.20392	29.1
69.33995	34.2
69.76628	13.0
70.07318	183.3
71.04936	367.4
71.08553	1209.5
71.19042	51.6
71.21737	36.7
72.08714	52.5
73.06504	43.8
73.64064	46.3
79.05502	385.0
79.35546	40.8
80.05784	103.7
81.0699	9673.7
81.19674	24.0
81.35752	72.1
81.49165	46.1
81.57004	14.0
81.65829	33.8
82.07269	177.3
82.64456	28.1
83.04879	451.2
83.08601	3719.1
83.16702	10.0
83.27171	36.5
83.51669	14.7
83.63545	28.0
85.02832	2497.6
85.06489	660.0
85.10164	1324.7
85.13841	28.2
85.23119	24.4
85.29578	53.0
85.37309	26.1
85.41541	24.2
87.07804	32.5
91.05415	347.6
93.06865	1679.8
94.0731	8.0
94.42928	11.9
95.04812	193.5
95.08554	5943.1
95.1218	70.1
95.15072	8.2
95.33089	10.4
95.35558	27.5
95.55284	33.7
96.08775	257.0
97.06578	718.1
97.10098	2348.3
97.13803	26.7
97.28408	26.0
98.76918	35.0
99.04138	76.4
99.08029	1240.9
99.67574	37.2
101.02311	303.9
102.02646	99.7
103.03894	708.7
103.24839	15.0
105.06937	694.4
107.04686	148.6
107.08492	1473.1
107.14439	10.0
107.25831	20.1
108.08833	110.0
109.06647	142.1
109.10135	3886.0
109.14153	43.6
109.23132	20.7
109.45596	38.0
111.04229	56.6
111.07875	675.9
111.11628	1242.2
111.16653	13.1
111.51362	58.6
112.1178	116.1
113.05875	32.8
113.09573	1158.1
114.09635	97.3
115.05119	195.5
115.11111	187.3
116.23741	53.0
117.31586	55.0
117.35072	22.7
118.0713	141.1
118.86823	16.1
119.08566	1959.0
119.3093	10.0
121.06597	601.2
121.10091	3151.8
121.16251	23.1
121.19672	27.1
121.23792	53.0
121.30035	32.2
121.35577	10.8
122.10455	235.7
122.97436	222.3
123.02422	5.5
123.08062	427.0
123.11658	7349.4
123.17715	18.5
123.29014	9.0
123.31174	39.1
123.55618	24.9
123.60992	43.4
124.12093	335.2
124.16173	16.6
125.06063	230.2
125.09506	921.4
125.13165	542.9
126.09954	140.8
126.13686	77.0
127.07436	839.0
127.11105	519.8
127.44305	15.2
128.11536	175.0
129.05284	37.8
129.06982	347.0
129.0872	186.3
129.12488	7.0
129.34627	9.2
129.37358	12.7
129.59265	24.9
131.05788	113.8
131.0854	977.8
131.53227	18.7
131.75037	39.8
132.98643	29.6
133.06244	40.0
133.10094	2175.5
133.16585	38.7
133.41464	69.6
135.08221	516.2
135.11624	1914.9
135.56139	44.0
135.58566	46.7
136.11946	476.4
136.17775	21.2
137.07288	115.8
137.09557	549.9
137.13191	2199.9
137.17348	45.0
137.33305	14.6
137.36061	8.4
137.48735	34.0
137.59329	49.2
138.13901	14.9
139.07249	93.4
139.10982	368.7
139.15607	10.0
139.18185	52.2
139.60312	42.6
140.00946	41.6
140.1053	35.2
141.06641	63.3
141.09131	324.1
141.12752	1004.0
142.13101	186.4
143.08621	204.8
143.10835	138.2
145.06348	108.4
145.10011	823.9
147.08064	25.0
147.11624	1708.1
147.93379	35.5
148.11911	78.4
149.09575	572.3
149.13229	1059.2
149.18416	15.0
149.38164	51.4
149.57947	11.0
149.69815	59.1
150.09866	117.2
151.11061	2018.3
151.14716	639.8
151.19576	9.0
151.32407	13.1
151.48239	11.0
151.97501	25.6
152.11626	383.3
153.08789	242.2
153.12674	1231.0
153.1821	15.4
153.37759	23.3
153.41457	17.2
155.00832	91.1
155.0817	18.1
155.10873	237.0
155.14224	129.1
155.24197	14.0
155.26363	29.0
155.42776	49.3
155.44138	23.0
156.11028	62.2
156.38445	36.5
157.08376	215.6
157.10176	507.7
157.23277	15.2
159.11684	800.7
159.15685	20.5
159.54379	14.1
159.94385	15.5
160.12161	232.1
160.16429	12.2
161.13193	1835.1
161.27454	49.2
161.35846	26.8
161.41043	62.1
161.45566	7.1
163.10997	541.5
163.14792	968.0
163.39474	15.6
163.49467	33.2
164.14497	105.0
165.09206	223.4
165.12756	1420.9
165.16281	386.8
165.48083	41.4
167.1059	428.8
167.14128	874.0
169.10246	159.4
169.12054	1072.4
169.15657	283.0
169.28458	27.2
169.58888	20.2
170.12283	103.4
171.10191	1063.0
171.13385	346.5
171.17429	109.9
171.48172	25.2
173.09344	117.9
173.13223	781.9
173.18542	9.0
173.72128	18.0
174.13344	72.4
175.10928	328.0
175.1481	1383.5
175.20047	16.0
176.08032	107.4
176.10918	96.6
177.04868	10.1
177.08815	85.1
177.12608	721.5
177.16248	1399.5
177.21249	28.6
177.31021	23.2
177.37505	19.0
178.09828	13.0
178.12535	70.4
179.10631	412.6
179.14151	589.7
179.17958	570.5
179.22713	14.5
180.48854	85.2
181.1209	825.6
181.15799	641.7
181.5538	8.0
182.73183	25.1
183.11789	572.5
183.1739	53.0
184.07515	234.3
185.07568	93.0
185.13301	340.7
185.57233	20.0
186.15437	20.4
187.10841	16.8
187.14767	498.6
187.7821	30.0
188.153	54.6
189.09328	142.1
189.12764	880.6
189.16426	1700.3
189.3867	64.0
189.62608	10.3
189.85216	68.7
190.01416	16.0
190.09523	70.3
190.13084	112.9
190.15872	24.9
190.40343	55.7
190.84941	35.6
191.10323	134.2
191.14095	695.7
191.17824	580.3
191.24522	11.2
192.13759	45.8
193.12306	570.5
193.15555	608.2
193.19321	339.1
194.13014	66.2
194.3739	45.2
195.11722	199.8
195.13768	515.1
196.1342	40.6
197.13193	171.3
197.15041	123.2
197.7957	30.4
198.13326	22.7
199.12177	100.0
199.15121	555.0
199.21652	6.0
201.16205	863.3
202.05055	128.9
202.16435	96.9
202.62262	12.1
203.11806	52.2
203.1429	938.1
203.17758	876.2
203.23688	5.1
204.18202	68.9
205.15746	981.5
205.19258	372.3
205.34438	16.2
205.47893	15.3
206.16245	35.2
206.19673	67.3
207.1366	604.0
207.17352	579.3
207.20863	360.3
207.28746	33.6
208.17676	46.5
208.21507	26.9
209.11734	168.8
209.15178	1302.5
209.18059	259.4
209.21056	52.2
209.24422	8.3
209.44597	24.2
209.50644	69.4
211.14247	143.9
211.16544	46.0
212.23238	95.7
212.6338	31.8
213.1642	376.8
213.18391	185.9
213.26805	13.2
213.53239	65.2
215.02379	78.0
215.13606	41.0
215.17915	461.1
215.62077	10.1
216.14793	86.3
216.18329	101.5
217.12007	105.1
217.15689	314.1
217.19232	59.4
217.85294	34.5
217.92052	83.1
218.08405	79.3
218.18744	125.2
218.24475	44.2
219.14182	424.7
219.17259	801.9
219.20912	551.9
220.57664	34.1
220.7984	18.4
221.15273	352.9
221.19008	439.1
221.22397	371.5
223.134	594.9
223.17001	774.0
223.25999	43.0
223.70721	41.7
224.14392	15.6
225.07518	78.4
225.18523	194.6
225.23859	11.2
225.58884	20.3
226.16504	15.2
226.24742	33.4
227.14137	149.6
227.17526	400.9
228.15416	85.4
228.23883	51.3
229.1512	121.2
229.19133	166.1
229.92436	40.2
230.16208	81.8
231.17107	260.4
231.20827	219.5
232.17786	104.3
232.20914	75.8
233.15187	250.1
233.18951	204.4
233.22783	735.7
234.22807	170.6
235.13132	225.0
235.1701	150.5
235.20479	308.7
235.23427	162.2
235.86763	51.6
237.15335	181.9
237.18323	459.8
237.23947	11.9
238.18568	48.0
238.43275	18.0
238.60999	26.0
239.17996	74.3
240.16148	95.4
241.15277	175.0
241.19427	372.8
242.19702	238.6
242.68291	37.1
243.13281	138.0
243.17552	170.2
243.21152	479.7
243.71022	27.8
243.81105	13.0
244.14211	659.5
245.15309	483.7
245.18704	411.1
245.22446	646.9
245.48091	39.2
245.68527	5.5
245.82986	42.5
246.15887	512.9
247.16788	103.1
247.20334	353.1
247.24092	582.3
247.83485	11.2
249.14922	145.5
249.183	152.6
249.2213	521.2
249.24976	313.8
249.31653	13.4
249.51292	16.0
249.66949	14.4
250.18895	106.0
250.26048	82.0
250.33711	15.5
251.14285	62.8
251.16406	44.3
251.2034	238.9
253.19043	316.2
253.2077	196.7
253.25	82.3
255.21059	1425.7
255.46408	16.4
256.22058	34.0
257.15198	60.6
257.19565	24.0
257.22284	301.4
257.2739	9.1
258.22824	277.7
258.28989	17.4
259.17242	250.1
259.20938	134.0
259.24271	507.5
259.47049	23.0
259.5032	11.0
261.08951	108.4
261.19299	174.2
261.21933	1246.5
261.25574	582.7
261.51352	38.0
261.68225	10.2
262.1156	9.0
262.21829	164.0
262.27325	8.0
263.16531	201.4
263.19525	303.4
263.23541	511.3
263.51718	15.9
264.23532	148.8
265.21619	1680.4
265.44791	28.3
266.1929	150.5
266.21628	120.2
266.99219	111.9
267.20959	23.3
269.18524	109.0
269.22711	283.4
271.20953	169.3
271.2395	339.0
271.96924	80.0
272.17191	25.2
273.18369	360.6
273.22092	712.2
273.25583	740.8
273.6517	11.4
274.00894	14.0
274.10101	26.0
274.2226	210.1
274.25992	85.9
275.2012	354.9
275.23831	360.6
275.27274	208.6
275.5769	18.1
275.86612	45.7
276.14807	77.3
276.20074	8.0
276.24625	131.1
276.28958	60.4
277.17883	231.0
277.21585	1032.2
277.25546	313.5
277.60739	20.0
277.71121	17.4
277.76428	21.3
278.05923	32.3
278.14737	20.0
278.21414	21.2
278.71179	28.9
279.19537	191.4
279.23175	3713.6
279.33624	5.1
279.54926	12.7
279.63858	43.1
279.82443	13.4
280.03998	40.1
280.18698	40.0
280.23553	368.4
281.24191	299.9
283.20837	321.0
283.24023	209.5
283.67197	17.0
284.55344	61.3
285.21646	304.5
285.71918	30.5
286.19556	32.0
286.43793	11.6
287.20215	143.0
287.23669	587.9
288.23676	132.1
289.21494	1376.9
289.25049	439.8
289.31641	67.6
290.21243	21.8
291.20111	83.1
291.23212	4596.3
291.50903	23.0
291.58603	6.0
291.87708	23.5
291.95682	33.6
292.01373	16.0
292.09695	27.3
292.16232	35.1
292.19797	10.1
292.22992	276.0
292.27161	80.0
292.58185	6.2
292.89389	7.0
293.06949	36.0
293.21231	2058.8
293.24426	1409.7
293.97153	73.2
294.21976	91.2
294.24911	131.6
294.31113	46.6
295.22534	114.9
295.25748	161.3
295.31851	649.0
295.36957	35.1
296.22525	33.1
296.31946	73.1
296.58237	39.7
297.22028	157.2
297.25534	60.4
297.45233	66.0
298.22528	84.6
299.23517	765.9
299.26657	190.4
299.46512	37.0
300.2066	108.3
300.94131	21.1
301.1467	55.0
301.21509	3271.6
301.24792	1341.0
301.28949	233.7
301.38217	58.2
301.4285	30.3
301.50867	5.0
302.02216	16.0
302.21814	381.6
302.2533	97.7
302.37112	23.4
303.23123	1770.2
303.52887	24.3
303.57736	27.0
303.70486	34.7
303.94705	12.1
304.23615	300.4
305.21213	62.2
305.24603	893.7
305.30969	16.4
305.5376	17.1
305.75146	68.6
305.91467	10.0
306.24838	92.5
307.22552	596.0
307.26492	343.4
307.29211	190.9
307.33963	31.7
307.48587	9.1
307.91321	29.3
308.0585	58.2
308.23077	89.1
308.26172	259.2
309.2428	3870.1
309.3508	27.6
309.54309	46.2
310.24789	393.1
310.29187	80.3
311.18036	52.7
311.23615	545.0
311.2695	322.2
312.2319	21.8
312.26941	91.6
312.3255	232.3
313.25415	76.0
313.3299	968.9
313.68204	37.0
314.26135	80.4
315.23178	1100.2
315.44577	16.0
316.14627	23.6
316.23816	61.3
317.24814	3034.0
317.31912	141.7
317.67245	25.2
317.71707	36.9
318.25128	128.0
319.22604	4510.8
319.2594	2147.3
319.42349	24.1
319.47305	20.2
319.53018	47.7
319.56671	48.6
319.60065	39.4
319.78409	23.0
319.8587	20.4
319.99554	13.0
320.11563	9.8
320.22852	684.0
320.26596	166.3
320.39801	19.7
320.48721	17.5
320.53094	31.2
321.24194	204.2
321.27808	314.6
322.05176	13.4
322.38004	17.6
323.10217	79.3
323.22513	43.3
323.25458	198.6
323.28864	49.0
324.00803	14.2
325.25333	259.0
326.04599	56.0
326.18555	57.6
327.27344	212.8
329.24493	1008.1
329.28357	609.7
329.74356	30.2
330.24734	32.0
330.82538	47.8
331.26035	544.5
331.33493	240.1
332.17233	24.6
332.26755	64.4
332.70392	33.1
332.90225	90.2
333.2428	836.7
333.27777	826.6
333.3703	35.0
333.48865	25.2
333.61441	46.7
334.03732	48.4
334.27902	84.7
335.02368	77.3
335.18607	53.0
335.26016	237.5
335.92764	16.0
337.23709	2627.6
337.28104	203.0
338.24133	142.3
339.26294	127.2
341.15521	16.2
341.22549	43.2
341.89908	17.2
343.26187	887.0
344.25821	44.9
345.27621	338.8
345.63696	53.3
347.22501	170.9
347.25922	255.1
347.29648	392.0
348.16504	52.7
348.26419	26.2
348.2966	67.0
348.3291	50.0
348.42603	23.2
348.91068	15.4
349.18234	122.2
349.23737	60.5
349.27133	135.5
349.33487	23.0
351.16632	69.4
351.25137	431.1
352.25333	10.1
352.28964	28.0
353.21323	60.1
353.28284	197.7
353.32071	541.2
355.03165	62.5
355.25012	352.0
355.32126	12.2
356.23999	21.1
357.18942	21.0
357.27643	543.1
358.01382	27.9
358.36072	25.6
359.26895	47.0
360.67697	34.0
361.27008	200.2
362.27042	27.7
363.32379	24.3
363.80927	15.1
365.26602	157.3
367.30032	214.4
367.33072	203.6
368.29047	83.5
368.32269	144.3
369.34805	124.0
369.73621	63.8
370.07834	84.4
370.31659	53.3
370.3494	12.0
371.332	415.4
372.3418	58.7
372.61502	18.2
373.15176	81.6
374.22476	36.7
375.76407	17.2
377.31723	251.4
378.10007	30.1
385.31284	42.9
385.34634	755.9
385.43152	5.0
385.8887	10.2
386.30972	167.3
386.34579	142.7
386.38794	27.0
387.32535	856.7
387.35883	271.4
387.44708	82.6
387.60571	48.9
389.04712	57.3
389.07855	18.5
389.23441	168.0
389.34085	4882.3
389.51837	46.4
389.64612	12.7
389.73776	26.3
389.99054	31.3
390.2067	101.6
390.34378	532.7
390.4845	31.4
391.00159	14.1
391.75195	34.9
392.0824	24.1
392.28622	32.0
392.7027	43.8
393.12976	14.0
393.29016	58.1
395.32993	3064.9
395.6593	90.3
395.9136	9.4
397.31274	57.1
397.85333	83.0
397.87543	33.2
398.22443	12.6
399.33362	80.0
403.17511	28.8
403.35489	3993.9
403.70209	46.5
403.9108	18.1
404.09601	5.6
404.36169	504.3
404.45612	30.0
404.63098	25.6
404.79889	13.0
405.33484	169.2
405.37753	167.9
406.34662	16.2
407.35437	482.6
408.34753	106.7
410.2113	31.0
412.31393	36.2
412.78613	50.0
413.23129	117.0
413.33984	12426.9
413.45056	32.3
413.51364	79.2
413.61658	58.5
413.65567	35.4
413.69138	53.0
413.76788	49.2
413.86053	7.1
413.88495	62.8
413.97729	26.0
414.0235	33.0
414.16998	46.9
414.26431	21.8
414.34427	1970.1
414.42142	63.2
414.53925	9.3
414.73141	24.1
414.7775	42.9
415.32147	325.5
417.37003	161.1
417.48376	26.0
419.10016	65.1
420.3176	17.1
421.3085	30.1
421.36771	522.5
422.36505	151.1
423.38068	34.3
426.24054	56.2
428.98026	21.3
429.16995	54.4
429.33527	65.4
430.89459	57.0
431.19254	65.0
431.35074	9811.5
431.61874	74.0
431.6861	61.1
431.75824	20.1
431.78687	31.3
431.82288	22.0
431.89151	25.1
431.99927	90.9
432.14041	63.1
432.173	31.5
432.22934	27.7
432.26895	159.6
432.35535	1167.0
432.49533	14.3
432.71219	8.0
432.84604	32.6
433.18976	7.0
433.36877	201.0
434.30511	12.2
435.05914	16.2
435.29916	100.2
435.32489	53.3
436.17804	10.7
448.31735	116.7
449.31873	471.5
449.36093	3536.0
449.50327	34.7
449.54697	37.6
449.60596	45.1
449.67603	43.5
449.86407	30.0
449.93851	73.1
450.36337	609.7
450.72928	52.4
451.11194	60.6
454.34497	8.1
457.24646	16.3
458.22217	43.0
466.50967	16.2
467.15616	94.4
467.20718	112.3
467.3129	5049.8
467.36621	1758.8
467.51306	6.1
467.62	31.0
467.73666	35.6
467.76285	27.1
467.79297	27.2
467.85315	32.0
467.92096	39.3
467.97992	25.2
468.05249	52.1
468.1315	35.0
468.31647	839.1
468.38547	157.4
468.47733	205.5
468.5578	5.0
468.94403	20.3
469.51865	130.6
474.70367	17.4
478.09021	84.5
513.12012	78.2
515.21692	30.0
536.91888	15.0
571.45367	27.0
658.12561	25.0
706.41156	5.0
783.27484	19.0
798.26111	46.9
843.68799	19.6
855.92542	7.2
920.69397	18.5
1020.34058	39.3
1044.64551	126.1
1046.74768	34.9
1061.66211	39.2
1105.93677	19.9
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IA5
PEPMASS=467.374448
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 32.0639; sirius atomic difference: 2C, 8H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IA5
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IA5
SCANS=2440
ADDUCT=[M+H]+
EXACTMASS=466.367148140462
FORMULA=N/A
SPLASH=splash10-0ue9-2674900000-b454afafd6bdda6f035c
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
57.07001	382.8
57.10367	8.6
57.11708	9.0
57.165	14.5
65.037	198.8
65.06456	8.0
67.05483	465.6
69.06947	234.6
71.08535	507.0
71.46526	8.6
75.04436	136.1
81.0694	415.7
83.04858	56.8
83.08772	94.2
85.06778	79.0
85.10101	441.2
87.04095	103.0
91.05312	31.1
93.07117	374.4
93.09715	11.0
95.08482	335.4
97.06434	56.2
97.10075	359.0
99.1184	259.1
99.15489	11.2
105.06911	193.2
107.04817	75.7
107.08605	294.8
109.1012	435.7
109.14621	8.0
109.29581	5.3
109.49149	34.6
109.58262	25.2
111.07904	112.5
111.11655	247.6
113.09399	38.0
117.06707	38.7
117.96029	108.1
119.08694	61.4
121.06764	80.7
121.10081	314.2
121.13197	19.5
121.14999	10.1
121.35591	16.9
122.10429	99.4
123.0771	142.3
123.11496	182.3
125.09822	91.1
126.13506	61.2
127.0778	47.0
127.11488	14.5
129.12468	60.1
130.93973	101.5
130.99644	96.1
133.10233	64.0
135.11497	383.3
137.09579	44.0
137.12932	99.4
139.07399	36.7
139.10945	38.2
141.12672	86.8
141.16054	235.1
141.2061	6.1
143.08463	89.7
145.09764	189.0
147.11668	236.2
147.45648	10.7
147.58969	65.9
149.1315	339.1
151.1105	58.7
151.15024	144.6
153.0873	66.1
155.14108	266.2
157.09631	39.6
159.11412	575.5
161.13202	345.2
161.17558	9.3
163.11063	28.5
163.14615	205.8
165.12573	205.2
165.16545	59.1
167.14412	148.9
167.18326	15.1
171.11401	54.4
173.13391	266.5
173.18991	21.3
174.13426	61.4
175.10783	37.1
175.14938	273.3
176.14966	54.3
177.12897	133.3
177.15698	50.5
179.10643	57.2
179.14197	208.2
179.94038	33.1
181.12045	169.3
182.00356	71.1
183.11647	259.8
184.07355	217.2
185.13251	94.8
187.06029	140.4
187.14606	28.2
187.99377	17.4
188.97646	108.2
189.12791	38.9
189.16345	398.4
189.21927	11.0
189.5183	18.8
189.61792	52.1
191.09949	112.7
191.17554	32.0
193.04582	41.2
193.19334	112.5
195.11589	193.5
195.13257	194.4
203.14348	170.8
203.18198	13.0
203.20677	5.1
205.16089	77.3
205.39375	26.1
206.092	137.2
207.17479	168.0
207.20323	128.6
208.20973	79.1
209.13055	95.1
209.15082	70.8
212.62056	14.8
215.1722	122.4
217.16519	16.1
219.17006	112.3
219.20898	189.1
221.15419	127.9
221.2021	8.1
221.22742	6.1
227.17564	218.3
229.03856	32.5
231.20558	195.9
233.18573	299.2
233.22139	228.6
233.26797	13.0
233.69305	23.2
235.20119	126.2
237.17819	46.2
237.90753	134.3
239.15311	50.2
240.23576	178.0
240.29198	10.2
241.19693	111.1
241.23715	5.1
241.68675	20.8
245.0578	212.4
245.15572	43.2
245.19412	206.0
245.62285	33.2
245.89134	35.3
247.03566	15.0
247.16689	86.0
247.24794	198.7
249.1936	20.2
251.20261	169.0
251.27332	6.1
253.1965	114.0
254.19772	29.3
255.21104	134.5
257.22852	111.1
257.88715	23.6
259.16907	81.6
259.20624	705.8
259.88812	143.3
260.08667	17.7
260.20435	15.2
261.21906	115.9
261.26047	379.0
262.25653	171.0
262.32327	9.2
263.20206	62.9
267.48083	12.9
269.88535	46.4
271.24063	54.1
273.17981	13.2
273.22064	409.0
273.28931	9.0
273.52246	43.4
275.27475	37.1
276.20184	233.0
276.62973	18.5
276.93509	11.6
277.21436	890.8
277.27316	14.7
277.87936	46.1
278.20932	47.1
279.22784	246.4
282.22076	69.2
282.72873	19.7
283.2403	212.1
283.30743	7.0
285.21988	81.4
285.2583	323.1
287.22992	63.7
287.26779	186.0
289.22064	110.0
289.24734	131.0
289.28299	180.0
289.33334	8.1
291.10614	35.6
291.2305	439.3
291.31448	5.1
292.22849	102.9
292.56219	72.8
293.20914	19.0
293.24966	115.0
294.49054	33.3
294.59625	172.1
295.18579	77.9
295.21365	132.9
295.38638	17.1
297.06863	60.4
299.23395	265.1
299.24973	234.6
300.32571	49.1
301.24963	190.1
303.23276	281.0
303.26364	58.7
305.28156	264.5
305.33047	38.0
305.3678	10.1
305.54922	38.1
307.13287	40.2
307.25662	170.8
315.22675	102.8
315.27203	295.4
315.35397	8.0
316.01324	130.0
317.24762	284.4
318.03879	95.3
319.05359	34.9
319.26874	76.3
319.29132	55.5
320.27039	139.0
325.2468	193.5
325.3045	6.1
327.83081	30.7
329.24088	103.7
329.27963	224.8
331.26486	91.1
333.2326	19.9
333.27542	231.4
333.32846	6.5
334.79318	10.3
336.95944	19.3
339.25967	66.0
343.27121	54.7
343.33582	67.2
347.29584	110.7
347.3172	29.1
348.29028	74.3
349.26526	34.7
353.3175	88.0
355.28851	27.1
357.30643	37.4
361.2659	42.4
363.18863	92.0
365.31635	69.6
367.09036	61.4
367.32806	94.7
367.80499	63.1
368.7789	11.1
369.30661	51.2
371.26053	32.4
371.32343	118.9
377.14099	58.9
379.28625	149.9
383.15396	70.0
384.31509	32.3
385.34903	43.1
386.21259	66.1
386.27768	26.0
386.34088	204.8
386.4147	6.0
387.3273	300.7
388.32944	50.9
388.73602	18.9
389.34604	71.0
389.57327	66.9
395.20734	255.5
395.26266	19.1
395.33072	528.2
395.52557	14.3
395.73987	13.0
396.18967	14.1
396.32809	20.0
397.30844	173.5
401.32861	37.5
403.2269	75.6
403.2926	273.8
403.35641	4552.1
403.56256	18.2
403.97311	21.0
404.07797	27.1
404.10934	194.5
404.21198	5.0
404.25058	44.8
404.36078	345.6
404.40613	29.1
404.51178	33.4
405.27585	69.5
405.33731	322.2
413.3399	1690.1
413.86523	41.1
414.01709	69.4
414.33945	365.4
414.52551	5.2
415.31982	20.9
420.13828	11.4
421.04172	64.9
421.36169	101.3
427.15582	10.9
427.23242	83.0
431.27325	35.0
431.35126	2559.3
431.55472	51.6
431.58237	23.9
431.88751	15.6
431.93845	38.9
432.01019	20.5
432.30368	44.3
432.35886	202.8
432.43021	58.6
432.66095	30.1
432.92865	12.1
435.28598	171.1
435.36023	8.2
436.29041	46.7
439.3114	109.3
449.31436	82.0
449.36023	804.2
449.44315	11.0
450.36594	282.0
450.44824	7.3
450.53732	29.4
459.39886	42.4
467.25851	32.0
467.30908	197.0
467.37225	196.0
468.28799	106.3
468.36472	69.6
488.7818	18.0
504.33844	139.0
504.41602	5.5
643.45184	12.1
667.6604	30.2
707.4104	49.7
735.50818	5.1
764.98944	19.3
818.51794	13.2
881.59949	122.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IA6
PEPMASS=467.374448
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 32.0639; sirius atomic difference: 2C, 8H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IA6
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IA6
SCANS=2441
ADDUCT=[M+H]+
EXACTMASS=466.367148140462
FORMULA=N/A
SPLASH=splash10-02hi-6987600000-98c0e5604e450d1d6b63
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
43.01684	88.8
43.05472	394.3
43.07713	10.1
45.03362	67.4
55.05402	361.7
55.07805	5.1
57.03262	256.7
57.07011	900.8
65.64315	10.1
67.05411	1084.3
67.08421	26.9
67.23043	21.3
69.07037	782.4
69.24413	19.0
69.56574	47.8
69.59668	38.3
71.0488	336.5
71.0668	38.8
71.08537	1430.0
71.2035	105.0
73.02845	118.4
73.05714	10.0
79.0535	176.1
81.07003	2304.0
81.12398	60.4
81.20891	19.0
83.08512	1091.0
85.02903	1151.2
85.06576	459.7
85.10168	625.1
85.17344	25.0
86.09703	12.0
89.05957	189.7
89.63696	5.0
90.53239	31.4
93.06989	460.7
95.08507	1082.6
95.11526	61.1
95.32826	38.1
95.38937	45.1
96.38715	31.8
97.06495	318.4
97.10168	400.8
97.13395	15.2
98.10195	31.4
99.08076	269.0
99.13165	8.6
100.11832	212.2
100.14487	20.1
101.02436	56.0
107.08537	660.2
108.09013	58.9
108.60916	7.0
109.10063	1054.4
109.21513	15.4
109.23705	6.0
111.11775	494.6
112.98798	62.9
113.05985	149.2
113.09509	244.6
115.11115	64.0
117.07151	76.3
119.08508	254.5
121.06261	47.0
121.09833	521.0
123.11665	2149.5
123.1608	40.0
124.11603	32.3
124.46482	38.2
125.05919	82.0
125.09631	517.6
125.30036	52.9
125.33628	17.1
126.34609	49.1
127.10941	89.5
128.22914	27.5
131.08061	218.0
133.10196	607.9
133.14755	14.2
135.07901	284.7
135.116	494.8
135.15379	12.3
136.00192	102.4
137.09631	205.7
137.13336	353.5
139.07156	172.2
139.10887	24.7
143.10841	148.6
145.10123	224.3
147.076	36.3
147.11897	99.6
149.13251	296.0
151.06709	22.5
151.11061	681.3
151.14537	320.4
151.19063	13.4
153.08981	116.0
153.12148	53.3
154.09352	67.3
155.08505	229.1
156.15869	27.4
157.08423	88.0
157.40723	68.0
158.08594	126.1
158.11444	20.0
159.11444	561.9
160.29518	22.3
161.09799	22.2
161.1328	367.4
161.18167	6.0
162.1358	27.4
162.15414	9.1
163.11684	50.0
163.14836	295.1
164.11307	63.1
165.12662	332.5
165.16193	135.4
165.26881	15.5
167.10588	284.8
167.14471	17.3
167.18771	8.3
169.119	168.7
169.15422	57.0
169.27168	14.5
171.10182	283.4
171.11392	227.0
173.09348	34.3
173.1335	330.2
173.63715	30.3
173.93227	80.2
175.14471	339.3
177.12419	68.1
177.16409	442.1
177.21243	17.2
178.1145	81.1
178.15355	10.0
179.10773	214.2
179.14046	168.5
181.12265	472.2
182.31331	31.1
182.46349	31.1
183.136	157.2
183.1765	98.9
185.08136	128.0
185.1282	67.6
185.14751	110.0
187.14551	264.6
189.12515	124.2
189.16048	163.7
191.14284	707.2
191.17995	354.8
192.18272	75.5
193.15614	280.5
193.21002	9.0
195.13701	307.4
195.17659	172.3
195.21643	5.2
195.25525	5.2
196.14095	82.1
197.13184	31.4
197.1534	132.0
197.38031	9.6
198.16101	68.4
199.14444	211.4
201.12013	9.0
201.16495	223.2
203.17697	54.6
204.18102	185.5
205.15741	82.1
206.16121	78.5
207.05176	46.1
207.08336	43.8
207.17305	72.1
207.20921	274.3
208.21544	69.9
209.13155	38.2
209.15584	511.7
209.42436	55.4
212.88715	68.4
213.01881	30.5
213.15892	126.1
215.18088	50.2
217.01411	125.2
217.1946	122.4
219.13756	31.8
219.17297	180.3
219.20721	62.4
219.42337	9.0
219.91286	65.7
221.01552	52.1
221.15013	52.8
221.18468	49.6
221.22542	140.3
221.4427	40.1
222.06517	52.6
222.12834	17.4
223.17107	626.9
223.22849	33.0
224.17679	66.3
227.13707	29.0
227.17406	108.2
227.82443	92.0
229.19409	304.6
229.75154	54.8
231.02586	132.2
231.06902	9.0
231.21359	104.7
233.15817	93.0
233.22681	91.3
233.4967	17.8
233.98027	5.2
234.19685	48.6
235.13766	102.2
235.16843	86.8
235.20541	333.0
235.23872	146.3
237.14867	240.9
237.18822	80.0
241.16254	19.1
241.18987	49.1
241.33261	66.0
242.0098	123.7
242.98242	91.6
243.13478	57.0
243.18686	225.3
243.20648	373.3
244.14191	284.0
244.1853	16.0
245.14212	193.2
245.19351	136.0
245.22258	185.1
246.1593	172.1
246.18991	12.0
247.15538	58.8
247.24008	157.6
249.14806	139.1
249.18355	142.2
249.22009	52.5
251.19164	135.9
252.20564	95.1
255.06374	18.6
255.11357	15.1
255.14743	42.9
255.21205	80.9
257.18585	106.4
257.22357	71.9
258.22336	116.7
259.16928	207.3
259.23038	38.7
259.66141	21.3
261.17642	45.8
261.21729	81.6
261.2511	53.3
262.25726	145.4
263.20358	186.1
263.23651	640.4
263.27524	154.2
263.60358	16.1
263.9368	20.0
264.63885	5.0
265.1889	85.7
265.21497	373.9
265.27682	21.1
266.22421	33.1
267.08881	30.3
267.21243	25.0
269.18594	93.5
269.2254	203.6
270.03946	42.2
271.23682	113.6
271.73901	35.1
272.26462	40.2
273.18045	332.9
273.21616	193.0
273.25821	212.4
273.67447	18.5
275.10944	98.1
275.19211	18.8
275.23615	57.6
275.27206	62.4
275.71893	11.2
276.19446	24.3
277.11475	57.2
277.17416	87.9
277.21521	407.4
277.25446	100.9
278.21469	36.3
278.26151	257.2
278.30582	25.2
278.33701	12.1
279.23236	525.5
279.60526	123.9
280.00458	50.0
280.22778	222.6
281.23953	158.1
281.30374	8.6
282.22543	62.2
282.70068	8.3
283.20319	246.1
283.24451	61.2
285.21341	30.4
286.08951	161.1
286.14249	9.0
286.6423	6.0
287.23932	36.0
287.27234	187.6
288.64728	92.2
288.72421	6.0
289.21292	352.2
289.28729	15.7
291.1962	62.3
291.2308	1361.0
291.26849	516.6
291.52615	20.2
291.95538	53.2
292.22894	61.4
292.27185	146.6
292.32745	14.8
293.20972	680.0
293.24286	329.0
293.48993	59.6
294.18719	88.1
295.18881	233.5
295.24622	128.1
295.31934	93.4
296.95474	78.3
297.25494	18.8
299.19565	58.8
299.23331	338.6
299.26996	150.0
299.72336	16.1
299.74677	46.3
300.20328	67.0
300.24146	30.3
300.94046	27.3
300.96643	27.3
301.21646	491.1
301.25003	308.6
301.98898	7.6
302.21555	175.0
303.23111	598.5
304.4227	15.8
305.24707	654.6
305.33044	12.0
305.71371	39.6
307.22006	114.4
307.2619	226.6
307.29822	208.8
308.26028	13.0
309.12817	59.0
309.24506	466.8
309.29321	6.1
311.23529	89.8
312.27048	131.2
313.24719	155.1
315.23126	434.4
315.26056	214.0
315.58737	24.3
315.71497	55.3
316.23016	60.0
316.56021	39.4
317.24683	341.7
317.49304	35.2
317.8219	7.2
318.1954	130.9
318.26797	7.1
318.52243	12.1
319.17471	49.6
319.22607	865.3
319.25934	303.6
319.99194	15.4
320.26651	125.0
320.35226	38.7
321.12927	117.1
321.24039	37.0
321.27081	179.5
322.40775	64.6
325.25299	165.2
326.71735	30.3
329.24454	243.3
329.27792	294.1
329.60889	5.0
329.78568	31.0
329.80933	6.2
330.1604	150.7
331.26636	101.0
331.30325	46.3
332.2659	38.1
332.78952	44.8
333.23782	150.8
333.27533	229.8
333.32535	7.1
334.02411	11.2
335.2627	145.3
337.23676	862.4
338.23892	138.6
339.25616	68.1
341.27838	123.9
342.28033	30.7
343.26163	241.8
343.34207	11.0
344.26483	82.4
345.27789	31.2
347.25418	74.2
347.29544	135.5
347.3287	372.0
347.38242	11.2
349.29242	166.6
349.31116	162.2
349.35873	12.6
349.38687	8.0
350.34485	107.6
351.30392	181.5
351.38483	6.0
352.26178	73.7
353.32172	170.7
353.37885	16.3
357.1835	130.3
357.24075	9.6
357.27792	353.4
357.35049	49.6
359.29272	240.5
359.51392	20.1
360.30548	11.6
361.27112	34.5
361.29785	30.0
363.28281	75.1
364.07913	38.8
365.26907	73.0
367.33777	17.2
368.2515	70.0
368.32986	143.6
369.0527	54.0
369.30835	70.6
369.33441	13.9
369.453	8.0
371.33466	68.2
372.33344	22.0
373.09076	107.5
373.15256	14.0
375.29044	75.9
375.32834	38.7
375.35654	132.9
376.10632	260.2
377.28986	155.5
377.33182	34.7
378.32922	64.0
378.81262	144.1
379.28397	41.2
380.19943	140.3
380.24817	6.1
385.33795	131.4
387.32028	271.1
387.39972	5.1
389.27832	78.8
389.3403	1631.0
389.41458	17.5
390.21915	88.7
390.26608	10.2
390.29367	26.5
390.34821	251.4
390.4104	11.0
390.76898	20.2
392.25772	60.5
393.09784	49.4
395.11526	131.3
395.18784	41.4
395.32672	509.8
396.33582	128.0
397.31082	19.7
402.80075	59.7
403.35672	2098.1
403.44913	10.1
404.07104	10.1
404.20993	22.4
404.35623	243.7
404.4296	9.1
405.33096	35.7
405.37061	82.8
407.35162	47.3
408.1799	9.8
408.27689	19.0
408.33942	37.0
413.34036	3407.7
413.48685	6.4
414.05881	7.3
414.34348	306.5
415.35049	170.7
415.43231	7.0
417.21948	13.3
417.29443	99.9
417.33798	12.2
419.93042	31.3
421.33716	158.2
422.36722	111.3
423.32581	71.1
426.16403	72.4
427.14584	49.2
431.35214	2181.7
431.67786	8.1
431.91302	39.5
432.23599	24.5
432.35422	282.0
432.92511	7.9
432.97269	15.8
435.30212	34.0
435.33997	138.6
439.03223	22.9
446.08771	32.8
447.08023	61.5
448.79489	15.6
449.29648	120.0
449.3671	691.3
450.32559	28.4
450.36557	93.6
450.74915	50.6
451.90161	29.0
466.40955	16.1
467.11224	50.6
467.21396	53.2
467.24176	95.8
467.3132	2385.6
467.75446	30.3
468.28192	36.0
468.31229	336.1
468.50244	84.4
536.87811	56.0
543.55566	10.7
582.22729	46.1
629.02496	47.3
643.4873	37.1
664.40283	32.0
781.53314	16.1
800.1925	35.5
856.08325	23.0
912.63751	37.1
931.59479	12.9
1077.73743	26.6
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IA7
PEPMASS=467.374448
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 32.0639; sirius atomic difference: 2C, 8H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IA7
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IA7
SCANS=2442
ADDUCT=[M+H]+
EXACTMASS=466.367148140462
FORMULA=N/A
SPLASH=splash10-00lr-3965800000-2858ca27d493577eca0c
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
43.05406	330.9
43.07733	10.7
45.03348	125.2
45.05854	13.0
55.0555	74.7
57.06941	301.7
57.09669	8.1
67.05503	698.3
67.09611	12.5
69.06892	191.2
69.19772	6.0
69.43224	8.0
71.01462	66.0
71.08553	182.6
79.05158	24.1
79.08543	30.5
79.60294	24.9
81.06959	1293.6
81.10229	26.1
81.23701	28.4
81.51319	14.4
83.0473	50.4
83.08572	829.3
83.11903	12.0
85.06268	34.5
85.10957	13.3
89.05898	62.6
90.06543	123.2
91.05367	294.1
93.07065	204.5
93.23801	57.0
95.08315	464.4
95.11332	18.3
97.09969	516.8
97.55796	35.2
99.08127	214.8
99.12002	13.2
101.02226	274.3
104.1041	144.2
107.08559	246.1
109.03362	71.0
109.10155	904.2
109.25204	5.3
110.10121	156.4
111.08005	173.2
111.11542	463.9
115.07491	22.3
121.06375	139.6
121.10058	367.8
122.10546	151.7
123.11673	348.9
124.07986	106.4
125.05919	61.8
125.09572	334.7
125.12951	164.1
127.10541	57.0
129.06508	36.4
131.08342	261.2
132.03493	34.5
133.0995	413.7
133.1378	12.4
133.15439	6.1
133.60849	53.0
135.11749	209.6
136.11728	198.6
136.16049	14.3
137.05522	41.0
137.09224	153.1
137.13104	88.4
138.37718	11.2
139.07266	79.8
139.11093	162.3
141.09253	167.6
141.12726	401.3
141.37582	8.4
145.10057	93.0
147.11488	397.4
149.12903	369.3
151.11168	369.8
151.14571	24.5
152.09793	61.5
152.15054	54.5
153.09111	14.1
153.12375	365.3
154.88646	23.0
155.10638	437.4
156.10918	26.2
157.11981	230.7
157.16679	11.0
159.11971	79.9
161.13063	60.8
163.10686	205.9
163.14745	385.4
164.00734	175.6
167.03131	123.4
167.10303	35.0
167.14133	239.7
167.19878	6.6
168.14796	99.9
169.1192	256.8
169.17035	12.1
170.99458	193.7
171.04057	16.0
171.10173	223.6
171.11391	217.0
172.10646	24.2
173.13205	187.5
173.19394	10.0
174.66972	49.5
175.14842	13.0
176.14922	25.4
177.12148	28.6
177.16519	131.0
179.03638	54.0
179.14091	141.6
179.1774	182.7
179.66507	22.0
181.07767	135.1
181.15981	176.6
181.22563	7.0
183.57088	123.8
183.61909	5.0
184.07379	72.1
184.11047	7.0
184.17415	224.5
184.21674	15.3
185.01251	185.6
185.06017	17.2
187.1483	72.0
189.08926	58.2
189.16341	271.9
191.14236	291.1
191.3918	11.1
193.14941	9.6
195.04723	71.3
195.13808	199.4
197.02638	47.8
198.16565	66.0
198.9312	190.4
198.98524	8.0
199.02222	63.2
199.16681	53.0
201.16876	28.1
203.14537	58.3
203.17892	210.4
205.15741	182.5
206.04871	57.4
207.13187	16.1
209.12921	60.7
209.14914	87.3
211.02939	10.7
211.07928	52.1
211.14133	60.9
213.16229	92.3
215.17712	50.0
217.18724	105.8
218.09219	160.0
220.05969	39.2
221.19254	98.6
221.22629	90.6
223.16843	95.0
224.17363	64.0
227.17508	109.8
227.21024	5.0
227.31509	27.1
231.17197	309.0
231.20708	144.4
231.2357	25.7
233.15094	17.3
233.21997	42.0
234.06577	37.4
234.21947	56.3
235.16949	90.5
235.23709	25.7
237.94177	73.0
239.99982	94.6
240.161	74.2
241.19107	113.4
244.14313	561.8
244.46268	50.1
245.14771	427.2
245.21594	72.3
245.44753	9.1
245.84499	47.2
245.93262	103.0
245.96709	9.3
246.15599	458.8
246.18761	139.7
246.48381	34.1
247.0247	34.4
247.16165	111.2
247.24226	276.4
249.18446	153.7
249.2166	145.2
250.22188	45.2
251.20012	188.7
253.05798	31.7
255.205	21.1
259.16779	147.0
259.23981	31.2
261.22113	192.0
261.25885	168.6
261.69855	32.9
263.15747	40.0
263.19699	26.1
263.23328	357.0
265.20807	97.7
269.18759	59.5
269.21838	26.6
270.23926	27.7
271.24591	30.1
272.71365	14.1
273.18005	93.2
273.21478	82.6
273.93912	11.0
274.24426	34.0
275.00497	36.7
277.21545	112.0
277.25729	104.9
278.25238	64.0
278.28534	18.3
279.22974	178.9
281.21265	186.1
281.23929	110.0
283.11639	71.5
283.24097	45.6
286.26105	144.7
287.19989	117.5
287.23151	58.1
287.26892	194.4
289.21414	242.8
289.26807	11.0
290.19443	21.0
291.22931	649.2
291.26459	107.0
291.2948	9.1
293.19986	104.5
293.24692	535.2
293.31735	13.1
293.48862	11.0
294.25168	22.2
295.02399	33.1
295.31445	11.0
296.08701	39.4
297.25723	106.5
299.23361	78.2
301.25186	140.0
301.28238	86.3
303.23108	13.7
303.26837	27.6
303.30502	144.1
303.77658	46.2
304.74454	17.0
305.25195	145.7
306.21194	20.2
307.26001	157.0
308.26648	54.1
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BEGIN IONS
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FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
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INCHI=N/A
INCHIAUX=N/A
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USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IA8
SCANS=2443
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BEGIN IONS
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CHARGE=1
MSLEVEL=2
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FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 33.0582; sirius atomic difference: 1C, 4H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
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SPECTRUMID=GNPS2LIB00000009IA9
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IA9
SCANS=2444
ADDUCT=[M+H]+
EXACTMASS=467.36135234
FORMULA=N/A
SPLASH=splash10-014i-0644900000-2c983a00e7f10226e45d
MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Bruker
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IAA
PEPMASS=468.368865
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 33.0584; sirius atomic difference: -3C, 3H, 7N, -2O; buddy atomic difference: 1C, 7H, 1N) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IAA
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IAA
SCANS=2445
ADDUCT=[M+H]+
EXACTMASS=467.36156498
FORMULA=N/A
SPLASH=splash10-05cu-1977200000-b49ae679910bce13fbeb
MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
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1920.1261	180.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IAB
PEPMASS=469.291015
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=34.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 33.9805; sirius atomic difference: -2C, -2H, 2N, 2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IAB
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IAB
SCANS=2446
ADDUCT=[M+H]+
EXACTMASS=468.28371454
FORMULA=N/A
SPLASH=splash10-0a4i-1973300000-1eb535755113c4f70aec
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IAC
PEPMASS=469.388417
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=33.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 34.0779; sirius atomic difference: 2C, 10H; buddy atomic difference: 2C, 10H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IAC
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IAC
SCANS=2447
ADDUCT=[M+H]+
EXACTMASS=468.38111659
FORMULA=N/A
SPLASH=splash10-0159-0553900000-4852292910be2e9fc762
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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473.30646	87.0
473.35583	37.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IAD
PEPMASS=469.388767
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=33.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 34.0783; sirius atomic difference: 2C, 10H; buddy atomic difference: 2C, 10H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IAD
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IAD
SCANS=2448
ADDUCT=[M+H]+
EXACTMASS=468.38146697
FORMULA=N/A
SPLASH=splash10-0159-0443900000-6ca091b1b7715e3dd6c2
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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471.21304	50.0
471.26724	54.0
471.33209	53.0
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473.35339	20.0
473.37369	30.0
474.33578	48.0
475.17438	20.0
486.29395	25.0
497.27127	31.0
611.33557	22.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IAE
PEPMASS=469.388888
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=34.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 34.0784; sirius atomic difference: 2C, 10H; buddy atomic difference: 2C, 10H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IAE
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IAE
SCANS=2449
ADDUCT=[M+H]+
EXACTMASS=468.38158816
FORMULA=N/A
SPLASH=splash10-014i-1952500000-be2718fd7d96a6bdeae7
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
81.06921	87.0
83.08485	127.0
85.02811	172.0
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263.23517	300.0
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271.237	86.0
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277.21887	91.0
278.21188	77.0
283.25732	82.0
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289.21536	115.0
291.23715	154.0
301.2529	86.0
309.16553	96.0
315.26599	77.0
319.26147	82.0
329.28445	83.0
331.25906	113.0
333.27881	76.0
335.18414	79.0
347.29214	88.0
349.34106	79.0
397.34042	140.0
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405.37	137.0
415.35672	888.0
416.35959	374.0
433.37622	133.0
467.30582	159.0
469.1951	79.0
469.32797	415.0
470.33005	169.0
471.24039	88.0
471.33514	145.0
473.32584	137.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IAF
PEPMASS=470.369568
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 35.0591; sirius atomic difference: 4C, 5H, 1N, -2O; buddy atomic difference: -2C, 5H, 5N, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IAF
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IAF
SCANS=2450
ADDUCT=[M+H]+
EXACTMASS=469.36226787
FORMULA=N/A
SPLASH=splash10-107r-1774900000-df435b2c46922f0494f1
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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471.15805	136.0
471.1965	168.0
471.27585	580.0
471.36566	9156.0
471.43964	264.0
471.58102	72.0
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473.40231	596.0
473.63559	196.0
474.19202	76.0
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477.60489	116.0
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496.69864	172.0
553.48126	152.0
558.34161	120.0
560.04803	128.0
618.61047	72.0
668.57819	148.0
761.44525	108.0
784.95923	108.0
916.83295	160.0
961.80475	144.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IAG
PEPMASS=471.274391
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 35.9639; sirius atomic difference: -4C, -4H, 4N, 2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IAG
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IAG
SCANS=2451
ADDUCT=[M+H]+
EXACTMASS=470.26709133
FORMULA=N/A
SPLASH=splash10-000b-1889600000-14e464ef9ac367025596
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
83.07077	204.0
84.0759	176.0
96.07207	220.0
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103.73527	204.0
121.05419	124.0
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135.13663	248.0
148.49986	188.0
150.83224	280.0
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154.04271	200.0
157.09009	236.0
161.08441	152.0
161.12227	160.0
163.14481	204.0
167.07353	216.0
175.10011	256.0
183.112	168.0
186.08424	260.0
186.13036	228.0
194.10294	116.0
195.06319	192.0
196.9474	292.0
198.1209	244.0
199.13794	296.0
200.15477	176.0
201.08397	176.0
203.11359	192.0
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284.13382	160.0
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326.14011	184.0
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362.31638	248.0
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375.29572	156.0
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381.27692	240.0
384.21317	240.0
385.25815	96.0
386.26547	204.0
387.2702	116.0
396.28046	124.0
407.15732	216.0
411.2872	112.0
419.27158	136.0
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424.37912	204.0
425.26413	140.0
425.3215	100.0
430.31305	200.0
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434.27591	144.0
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456.28061	152.0
468.29483	212.0
469.18573	172.0
469.34506	124.0
470.31885	132.0
471.34067	188.0
472.29538	200.0
473.30222	120.0
473.3197	196.0
473.3717	96.0
475.26361	212.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IAH
PEPMASS=471.331314
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 36.0208; sirius atomic difference: 4H, 2O); potential ISF/adduct/isotope; spectral match to CCMSLIB00005733345, Massbank:EQ326304 Glycyrrhetinic Acid|18-beta-Glycyrrhetin acid|(2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IAH
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IAH
SCANS=2452
ADDUCT=[M+H]+
EXACTMASS=470.32401360525904
FORMULA=N/A
SPLASH=splash10-007k-5912000000-1514eb9438a32975f7d2
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
50.09281	3456.5
55.01847	6284.7
55.05475	29572.5
57.03407	17410.8
57.07037	143196.0
67.05458	136570.9
69.03404	8262.1
69.0702	53728.2
69.5731	3680.6
71.04943	26278.7
71.08581	56630.5
74.13745	4658.8
79.05444	57454.5
81.03379	6749.0
81.07004	187589.3
83.04942	23377.2
83.08564	60230.8
85.02856	3939.9
85.0649	18912.1
85.10143	6119.8
87.04423	21925.7
91.05421	59530.4
93.06993	119721.0
95.04916	11771.8
95.08553	192634.0
97.06481	49721.2
97.10108	34826.4
97.96999	3686.6
99.08047	13258.8
101.05951	10266.3
105.0698	52180.4
107.04887	4551.4
107.08551	82863.9
109.06468	13981.8
109.10115	88435.1
111.08032	42459.9
111.11694	12692.3
113.05927	7441.8
113.09609	8218.4
115.039	15928.0
116.00118	3520.6
117.06979	33391.2
119.08555	79628.5
121.10114	192990.2
123.08034	14342.4
123.11679	44060.8
125.09601	14282.2
127.1116	57587.2
131.08537	85509.2
133.10115	89027.5
135.08028	9434.1
135.11668	173269.1
137.09619	23767.0
137.13245	19838.7
139.11163	7446.7
141.05469	11420.3
141.1272	47020.8
142.57469	4061.0
143.08562	12017.2
145.10107	58884.3
147.08105	5000.4
147.11681	65691.2
149.09613	14189.3
149.13243	50419.4
151.1116	11329.5
151.14832	7904.7
153.09114	6326.7
153.12665	4847.4
155.14319	15966.6
157.101	28217.3
159.11674	51016.1
161.13243	36338.7
163.11182	25187.6
163.14772	18379.3
163.30092	4408.7
165.12733	5864.6
165.16368	8798.0
169.15862	67303.0
171.11665	50997.5
173.1324	113223.9
175.14825	37699.9
177.12762	14425.0
177.16342	13427.1
181.12222	46392.1
181.15862	4751.2
183.17415	68393.4
185.13274	19700.7
187.14803	70295.0
189.16383	27183.1
191.1432	18250.9
191.1792	10764.0
193.15822	11475.2
195.138	36479.6
195.17479	10553.7
197.11784	5323.6
197.15251	8653.9
199.13202	8498.8
199.14825	13775.2
201.16248	10529.6
203.17944	15846.3
205.15926	8513.5
205.19487	4696.5
207.17453	7535.5
209.1532	21399.5
209.18942	6271.5
211.16875	11707.9
213.14809	10439.0
213.16451	10987.3
215.1792	11082.4
217.19511	8263.7
219.21074	15521.5
221.19017	11861.1
223.1687	12204.1
225.1846	7335.7
227.1796	9260.9
229.19481	16979.9
231.21025	16650.1
233.19043	7415.2
233.22697	12265.2
235.20404	4840.7
237.14896	7410.8
237.22066	4154.1
237.33557	4499.6
241.14301	4402.7
245.22627	10746.4
247.20555	10486.9
251.20035	6163.7
261.22018	11486.4
265.21695	5079.1
269.17459	5196.7
281.03143	4612.6
301.28601	6740.7
311.27335	87801.3
319.30072	5359.9
329.28366	78519.7
347.2944	277675.9
365.30511	33906.5
375.28909	34407.7
393.30002	68273.8
411.30957	3890.4
461.42136	4390.4
471.33002	14154.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IAI
PEPMASS=471.335388
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 36.0249) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IAI
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IAI
SCANS=2453
ADDUCT=[M+H]+
EXACTMASS=470.328088183594
FORMULA=N/A
SPLASH=splash10-00di-0023900000-fe93c5a5debcb19c2f13
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap Velos
IONIZATION=ESI
CHROMATOGRAPHY=LC
109.28992	2.0
137.01195	5.8
143.07726	5.3
148.94514	3.8
157.17999	18.1
163.16714	9.8
164.09172	9.8
167.08051	8.1
169.01801	3.4
173.22086	19.3
177.30472	12.8
178.09933	14.3
181.23154	8.8
185.08319	7.8
189.1319	13.2
193.08672	8.9
197.21286	4.6
203.27373	11.2
206.23441	5.3
209.18582	20.6
211.08432	5.1
211.7944	5.6
214.04407	11.5
215.22141	9.6
217.09857	32.5
220.25351	9.2
221.11288	19.7
223.17731	6.2
232.40494	3.3
235.15698	11.4
237.01834	22.6
239.15652	4.9
240.38376	11.8
241.43066	15.7
244.65036	9.1
247.22031	18.3
251.26031	15.6
253.28448	17.7
254.1329	15.6
255.40549	6.9
258.42807	28.5
260.08231	5.0
265.19919	4.4
269.25354	32.2
270.47888	47.0
271.33212	58.4
279.18152	7.1
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286.27274	25.0
286.97827	33.7
288.17313	7.6
289.1492	9.6
289.92102	10.2
291.173	30.7
293.40469	5.4
295.31546	17.0
298.35925	5.2
299.46207	10.9
302.21649	16.3
303.24326	39.8
304.36081	3.9
307.29617	6.7
309.27161	36.7
311.19946	10.8
312.04175	6.1
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315.27585	6.4
317.28665	3.9
323.3873	15.2
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325.91422	6.0
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330.21405	74.4
331.31699	5.3
335.5491	4.5
339.29462	11.7
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344.2934	5.5
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349.33856	3.4
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353.30933	44.1
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356.51669	5.7
357.22961	13.6
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360.32983	6.4
361.0094	27.3
362.39594	4.3
367.29669	18.7
370.28244	8.1
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374.42801	9.7
375.26816	4.3
377.42737	20.2
381.30222	17.1
383.30927	34.9
386.30399	132.7
387.18774	110.2
388.05536	5.0
389.23578	55.8
390.21463	5.8
391.2153	12.5
392.43201	3.5
393.39954	36.4
394.40936	10.3
395.40198	9.2
396.18607	8.2
397.28738	26.5
398.0296	11.5
400.40381	9.9
407.27902	4.7
408.13852	7.2
411.26663	179.7
412.40616	29.0
413.35678	109.0
414.29068	42.9
415.54926	46.0
417.0657	5.1
425.32172	10.3
426.33441	4.3
427.38239	4.9
429.38071	40.2
430.02448	7.1
435.45651	46.8
436.27271	4.4
439.25906	30.6
443.40109	9.0
444.65039	2.8
453.42371	357.8
454.44678	130.7
455.5322	13.0
470.51947	1117.6
471.4696	422.2
472.42599	76.0
473.25174	4.4
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IAJ
PEPMASS=471.338717
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=33.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 36.0282; sirius atomic difference: 1C, 4N, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IAJ
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IAJ
SCANS=2454
ADDUCT=[M+H]+
EXACTMASS=470.3314166
FORMULA=N/A
SPLASH=splash10-0079-0973300000-63454a0b58433d5ab5d3
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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95.08797	1055.0
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96.89675	60.0
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100.5005	60.0
101.81065	50.0
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105.06548	292.0
106.07428	89.0
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117.07265	55.0
117.14352	47.0
118.64812	80.0
118.96036	67.0
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121.09514	431.0
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122.09454	163.0
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END IONS

BEGIN IONS
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PEPMASS=471.343979
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=33.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 36.0335; sirius atomic difference: -1C, 4H, 2N, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IAK
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IAK
SCANS=2455
ADDUCT=[M+H]+
EXACTMASS=470.3366795
FORMULA=N/A
SPLASH=splash10-00di-0233900000-9620df87272d3a28b77c
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IAL
PEPMASS=471.346405
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 36.0359; sirius atomic difference: 4C, 4H, -1O; buddy atomic difference: 4C, 4H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IAL
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IAL
SCANS=2456
ADDUCT=[M+H]+
EXACTMASS=470.33910503
FORMULA=N/A
SPLASH=splash10-0007-1823900000-6d6ec03befe67ec1b723
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
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PEPMASS=471.347747
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=33.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 36.0372; sirius atomic difference: -1C, 4H, 2N, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IAM
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IAM
SCANS=2457
ADDUCT=[M+H]+
EXACTMASS=470.34044673
FORMULA=N/A
SPLASH=splash10-00di-0443900000-af0aaa507c1de8e0645a
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

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CHARGE=1
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COLLISION_ENERGY=33.0
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FILENAME=C26_library_final.mzXML
SEQ=*..*
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ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 36.0376; sirius atomic difference: 4C, 4H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IAN
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IAN
SCANS=2458
ADDUCT=[M+H]+
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FORMULA=N/A
SPLASH=splash10-0fk9-0363900000-de31f8bec7c23ea8b39a
MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Bruker
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1371.25671	20.0
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1823.06958	20.0
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1925.80066	20.0
1973.54297	60.0
1979.16382	20.0
1983.49097	20.0
1988.00012	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IAO
PEPMASS=472.3591
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 37.0486; sirius atomic difference: 1C, 3H, 5N, -3O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IAO
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IAO
SCANS=2459
ADDUCT=[M+H]+
EXACTMASS=471.351800341797
FORMULA=N/A
SPLASH=splash10-05g4-3921100000-d1302ff489f60a7f959b
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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55.01856	3254.5
55.05488	8125.2
57.03421	2879.1
57.0706	15369.8
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73.06525	2152.3
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85.0652	6303.3
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91.05449	4841.0
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99.04426	3183.3
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105.06985	6940.9
107.04935	2001.2
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201.12689	3728.1
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408.21362	2598.7
423.30978	8652.2
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471.26801	2663.2
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472.31207	2192.2
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472.45883	4529.4
473.14178	2077.6
473.28064	3131.6
473.34113	2364.4
473.46896	2126.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IAP
PEPMASS=472.363711
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 37.0532; sirius atomic difference: 4C, 5H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IAP
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IAP
SCANS=2460
ADDUCT=[M+H]+
EXACTMASS=471.356411017986
FORMULA=N/A
SPLASH=splash10-0592-2923000000-748ac95c4a58a5f12132
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IAQ
PEPMASS=472.363665
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 37.0532; sirius atomic difference: 1C, 3H, 5N, -3O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IAQ
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IAQ
SCANS=2461
ADDUCT=[M+H]+
EXACTMASS=471.356365482942
FORMULA=N/A
SPLASH=splash10-05fv-2915000000-8fbd20e7b4d58f93f868
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
79.05451	11706.8
81.07013	44992.1
83.0494	6441.1
83.08572	23918.2
85.02864	2225.0
85.06505	9438.7
87.04413	2878.1
89.05989	3054.6
91.05434	11904.8
91.88905	1946.5
93.07001	27304.6
93.53612	2340.7
93.98277	1888.0
95.04935	7664.8
95.08572	51725.8
97.06499	10182.2
97.10149	16469.9
99.04411	4026.7
99.08059	6785.5
101.05992	14294.6
105.07014	13054.2
107.04927	3152.1
107.08568	23905.1
109.06503	9401.6
109.10138	45597.9
111.04414	13582.8
111.08055	14742.8
111.11702	9412.4
113.0598	5152.4
113.09639	5595.5
115.03917	8898.9
115.07583	6539.8
117.07028	4518.4
119.08547	17399.5
121.06516	5860.1
121.10135	34825.7
121.24342	2003.5
123.08064	10048.7
123.11695	23923.6
124.51438	1781.9
125.05975	5905.9
125.09625	13048.1
127.07539	3805.2
127.11208	4747.4
129.05493	16264.7
129.06982	3674.8
129.09087	3242.7
131.08575	20576.3
133.065	3720.6
133.10149	20746.2
135.08051	12897.8
135.11691	34269.2
137.06017	3250.8
137.09633	12795.0
137.13237	12709.9
139.07564	8592.0
139.11198	9012.1
141.09148	6134.7
141.12715	3542.8
143.07004	3797.5
143.08546	4835.5
143.10698	7683.7
145.06522	2441.8
145.10124	17006.8
147.08057	7320.6
147.11679	17113.3
149.09634	13058.3
149.13268	18173.8
151.07608	3832.0
151.11197	12665.1
151.14844	7226.9
151.61089	2099.6
153.09117	9020.3
153.12769	9282.5
155.08595	2463.3
155.10719	5606.5
157.08679	4353.2
157.10153	8527.4
157.1226	4324.6
159.08011	2586.0
159.11656	10124.9
161.09633	7497.2
161.13272	13896.0
163.07564	3930.8
163.11243	10052.2
163.14864	9094.2
165.09193	10126.3
165.12787	8946.6
167.10669	10585.3
167.14357	5989.5
169.0873	3536.4
169.10124	3392.9
169.12277	4915.3
171.10336	3448.6
171.11742	9181.7
173.09657	5215.8
173.13286	7166.6
175.11235	7690.9
175.14832	9988.0
177.09181	3986.6
177.12764	8223.9
177.16406	9457.3
179.10669	5411.8
179.14293	5093.8
181.12279	7662.2
183.10231	2775.2
183.11751	4731.0
183.13826	2590.9
185.09662	2023.2
185.11816	4113.6
185.13351	6535.7
187.11108	2690.1
187.14876	8090.1
189.11179	2329.2
189.12775	5292.3
189.16423	6695.6
191.10709	6241.4
191.14314	4668.1
191.1801	10570.4
193.12283	4798.7
193.15889	4311.7
195.10104	2732.2
195.13811	5936.9
197.11691	3746.6
197.13377	3102.9
197.15541	4085.7
199.11389	2546.4
199.14871	6187.7
201.12717	3222.3
201.16351	5839.4
203.12688	3950.2
203.14426	4691.2
203.17979	5472.8
205.12259	4283.5
205.15895	2925.4
205.19543	2769.2
207.13832	3452.4
209.15414	5189.9
209.19019	4782.6
211.14926	3565.9
211.16861	2887.9
213.16577	2963.6
215.1443	2982.9
215.17932	2783.4
217.12383	3085.7
217.1955	3505.2
219.1382	2490.1
219.17535	2860.3
221.15384	5917.8
221.19044	2246.0
223.16933	3179.5
227.18082	2847.7
229.19841	2444.1
231.17665	4239.4
231.21155	2907.9
233.18991	6493.0
235.17024	3493.5
237.18515	6457.2
243.17421	3237.9
247.16946	4576.9
249.1853	7939.5
261.18588	4491.0
263.20139	4799.4
265.18192	2289.5
265.21695	3765.1
270.09772	2331.8
271.17062	3011.2
271.20465	2638.9
272.18567	3276.1
275.2016	7658.1
279.23499	2803.0
283.19229	3103.5
289.21707	4716.4
305.25098	3003.8
309.25891	6176.1
317.24945	3639.4
317.28433	5695.2
327.26834	24123.5
329.28574	3637.8
331.26324	4990.1
335.25964	3004.4
337.25345	7616.2
345.24335	4148.1
345.27908	72056.8
347.29492	7180.3
355.2641	35366.6
359.29465	14816.7
361.31244	3620.5
363.25223	3780.0
363.28943	14236.8
373.22595	3716.7
373.27441	135453.2
377.26654	2975.7
377.30768	17989.9
387.28516	9691.6
387.32925	7249.9
391.28479	130876.1
391.33597	3714.4
391.3606	3714.8
395.27747	3238.4
405.29974	61347.5
423.31305	16500.7
437.32513	6202.4
441.32053	4328.0
441.81619	2321.9
472.36542	2399.6
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IAR
PEPMASS=472.363727
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=41.6667
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 37.0532; sirius atomic difference: 1C, 3H, 5N, -3O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IAR
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IAR
SCANS=2462
ADDUCT=[M+H]+
EXACTMASS=471.356426751004
FORMULA=N/A
SPLASH=splash10-00kb-8963000000-ba562c06ffd6ee7dd545
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
54.19619	1295.6
55.05503	6598.1
57.07069	5761.2
61.42971	1779.3
64.54892	1459.9
65.15977	1701.4
67.05489	6665.8
69.06728	1420.0
69.07062	10898.8
71.0861	4387.8
72.61092	1689.7
74.54327	1548.0
79.05475	2370.8
81.07062	10608.7
83.04958	3777.8
83.08614	11688.4
85.10169	2112.8
93.07067	9746.1
95.08626	16269.4
97.0652	3731.2
97.10174	11067.1
100.07645	4242.5
101.05974	2092.9
107.08586	5620.4
109.10171	12533.2
111.08085	2428.7
111.11706	6124.0
113.09615	2192.6
117.08539	2044.2
119.08586	2188.7
121.1012	15313.1
123.1172	4489.1
125.09653	3664.0
125.13245	2125.8
133.10088	2339.3
135.11668	13188.6
137.13223	4721.5
139.1122	2945.3
149.13277	9557.0
151.14832	5417.2
163.14803	5333.4
165.16356	3996.6
177.16386	3219.6
181.15797	2579.0
191.17842	2957.3
210.10997	5629.9
245.22568	2328.5
246.27983	1799.1
247.24188	21901.7
263.23587	2047.8
265.25256	52280.3
282.28091	2700.4
308.03574	1920.8
311.29462	13160.6
319.30014	6485.9
329.28372	2306.4
347.29468	27164.5
483.62979	1846.4
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IAS
PEPMASS=473.227112
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=40.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 37.9166) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IAS
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IAS
SCANS=2463
ADDUCT=[M+H]+
EXACTMASS=472.2198118164061
FORMULA=N/A
SPLASH=splash10-056s-8906100000-fe56d354a364689e83e3
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
55.01807	6342.9
55.05446	21014.4
57.07012	5062.2
66.22422	4521.4
67.05433	15683.3
69.06992	27339.0
71.08562	6697.0
73.02826	4878.0
75.44068	3974.1
79.05424	11039.8
81.06985	30544.3
83.04925	4805.6
83.08555	11547.3
91.0544	10180.2
93.0699	17334.6
95.08559	33456.1
97.06492	15603.5
98.57259	3935.2
99.08062	5414.0
105.07011	14172.2
107.08578	20535.5
109.06463	5953.8
109.10147	10153.5
111.08049	6586.3
117.06957	5570.2
119.08563	14360.2
121.10158	8255.4
123.0804	7453.1
125.05971	15445.5
131.08565	9834.9
133.10117	7899.9
135.08043	28114.3
135.11659	7072.5
137.05957	6853.6
145.1015	6244.4
147.11711	5326.0
149.13206	7387.2
153.1273	9616.5
159.11658	5174.2
161.13307	5439.7
163.11115	5254.3
175.11105	4868.2
177.1273	7554.1
179.14272	7499.7
181.12242	14326.1
202.71649	4455.9
257.05353	7817.5
329.28174	5679.6
347.29462	31687.5
357.27814	25104.2
375.28928	107151.2
381.85019	5143.5
393.29614	5537.4
405.06784	4891.5
455.21521	19603.9
455.82108	4686.4
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IAT
PEPMASS=473.280121
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 37.9696; sirius atomic difference: -4C, -2H, 4N, 1S; buddy atomic difference: 4C, -6H, 2N, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IAT
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IAT
SCANS=2464
ADDUCT=[M+H]+
EXACTMASS=472.272820849609
FORMULA=N/A
SPLASH=splash10-06r6-0248900000-1c00d05486cbf3eb2b3c
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap Velos
IONIZATION=ESI
CHROMATOGRAPHY=LC
123.09474	2.5
126.98483	7.3
137.03311	11.6
143.0666	19.0
209.14948	7.7
211.13959	7.2
219.94186	8.9
227.22922	5.3
239.15662	6.3
243.121	4.7
251.00259	4.6
253.20139	6.5
255.14194	3.6
256.20694	7.0
257.87518	2.9
265.15604	6.5
281.13852	10.9
283.7226	3.8
301.13535	3.7
309.27359	12.8
316.06003	13.8
321.2196	16.7
327.10693	3.7
329.28085	4.3
341.24301	14.5
347.29776	7.7
355.29626	4.3
356.06229	3.2
369.32196	11.9
383.4682	4.3
388.37064	5.8
391.28308	47.7
391.98532	5.8
397.3905	7.6
401.21832	9.5
413.34302	60.8
415.22861	5.9
428.28735	5.3
429.37057	7.5
430.44116	4.0
439.41324	8.6
454.32108	1.9
455.37009	40.6
456.23022	3.6
457.64462	19.7
464.99985	10.4
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IAU
PEPMASS=473.281464
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 37.971; sirius atomic difference: -3C, -2H, 2N, 3O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IAU
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IAU
SCANS=2465
ADDUCT=[M+H]+
EXACTMASS=472.274163623047
FORMULA=N/A
SPLASH=splash10-00or-0034900000-395ddad6b4c69c391e44
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap Velos
IONIZATION=ESI
CHROMATOGRAPHY=LC
101.51598	68.8
111.45737	149.8
125.01035	201.5
129.36896	39.7
137.10178	153.9
139.03822	111.6
142.96323	53.0
158.9268	42.8
167.07732	111.2
169.07544	350.2
170.9924	84.2
182.86839	164.9
185.17191	66.0
189.10388	50.8
190.01593	70.4
191.0152	93.6
195.05731	72.9
197.11893	56.0
202.01691	27.6
203.04655	66.6
203.9097	82.1
207.15216	100.8
209.20648	227.7
210.47873	30.8
211.10013	49.5
214.08707	23.6
214.8403	30.0
219.17575	261.3
221.19745	158.1
222.05725	109.2
227.1106	147.9
228.06482	148.8
231.12067	181.4
232.10312	30.3
233.09702	279.9
235.13397	142.4
236.10706	33.9
237.05472	3932.8
238.00766	123.9
241.16638	105.5
249.14966	33.6
250.10672	38.5
251.21802	373.3
251.94492	102.2
253.51495	383.3
256.24454	38.1
259.18137	83.0
260.02914	32.5
261.22369	396.3
262.11105	37.5
262.92081	151.1
264.04901	47.2
265.10278	136.2
267.05743	19387.4
268.20966	578.3
269.10635	28.3
271.08035	234.0
275.1243	336.7
277.18622	142.9
277.95667	21.4
279.27313	229.7
280.02539	56.0
281.0661	27.6
287.1008	82.9
289.14069	202.4
291.07913	204.5
292.19958	83.4
293.33945	143.1
295.1004	118.4
297.19009	102.4
299.10727	212.0
301.27344	108.4
303.28485	259.7
307.06216	140.2
313.18713	285.6
314.35217	137.9
315.15506	185.4
316.70255	239.2
317.36679	347.6
318.47568	116.5
319.11584	64.2
321.21219	55.3
322.17783	88.9
323.21567	60.7
325.23795	346.7
327.17273	198.2
328.47418	81.9
329.2782	1500.7
330.06198	85.1
331.20932	557.4
333.25873	1572.5
335.43784	188.1
341.51642	203.1
343.26141	607.4
344.25732	125.6
345.23895	362.3
346.14337	169.4
347.29898	2931.9
353.21878	690.5
354.51703	42.9
355.23087	276.2
357.38513	116.4
358.25693	186.7
359.27734	3445.3
361.25922	2357.7
362.07809	40.7
364.24521	51.8
367.48819	214.0
368.36523	150.9
369.43298	716.0
370.41418	141.1
371.23648	837.8
372.32886	1348.7
373.33566	952.7
375.27716	135.2
376.37238	295.3
377.20651	7300.8
377.84305	69.3
379.15747	158.0
381.27396	245.4
382.20215	52.4
383.37561	158.8
384.42749	298.8
385.30554	1016.1
386.20331	261.4
387.216	336.8
388.31711	107.4
389.2793	888.3
390.29965	83.7
391.33124	114.2
392.56036	74.0
393.30856	199.7
395.50076	180.8
396.32153	107.2
397.39377	1165.7
398.28506	32.8
399.22607	557.6
400.18243	273.7
401.29755	4527.6
402.34586	277.9
403.29529	1232.9
404.27615	2037.4
409.25128	74.0
410.24249	171.2
411.35385	4318.8
412.27008	462.1
413.45676	929.7
414.63049	218.8
415.25845	1063.7
416.30234	389.2
417.26181	330.8
421.23254	154.9
422.04572	234.6
423.24402	53.0
425.14581	907.1
427.39456	536.0
428.54333	3650.7
429.32901	26826.3
430.3237	453.7
431.35382	402.8
435.16379	185.7
436.41278	327.4
437.34811	666.5
438.90808	139.9
440.29526	119.1
441.38245	1768.6
442.34058	403.3
443.29617	343.4
444.43503	483.4
445.32379	4879.8
446.06235	270.1
449.73187	60.8
451.47314	59.5
454.62979	1846.3
455.27588	10969.1
456.21909	140.6
457.01199	24.8
458.16306	475.5
464.20428	938.5
465.00351	274.9
472.4809	576.1
473.32889	1401.9
474.40158	256.1
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IAV
PEPMASS=473.28244
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 37.9719; sirius atomic difference: -8C, -2H, 4N, 5O; buddy atomic difference: -7C, -6H, 8N, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IAV
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IAV
SCANS=2466
ADDUCT=[M+H]+
EXACTMASS=472.275140185547
FORMULA=N/A
SPLASH=splash10-08mi-0124900000-5d9cf5c312bbf90d32c0
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap Velos
IONIZATION=ESI
CHROMATOGRAPHY=LC
111.14931	17.3
115.11206	11.8
127.12172	12.5
129.15704	12.0
133.12379	6.2
137.12299	7.7
141.15543	5.6
147.30859	6.3
157.23486	18.5
159.21117	10.4
163.20016	2.4
167.24841	2.6
171.20859	15.1
183.19199	6.7
187.18707	15.8
193.13625	8.8
195.04164	5.9
197.05948	11.7
199.10643	11.6
201.11842	5.5
205.18155	11.5
209.01254	20.5
212.19583	13.9
213.32159	9.6
215.2695	8.1
219.32169	3.3
221.21823	9.6
222.99115	9.5
225.28159	5.0
227.12537	18.9
229.34323	12.2
231.20392	11.0
241.14902	32.5
243.2518	20.3
245.19522	8.4
247.12912	17.2
249.40063	6.3
253.52698	6.6
254.42725	6.2
255.15485	3.8
256.26709	26.7
258.27814	4.7
259.31613	25.1
267.43939	10.7
271.28851	15.7
279.26712	4.7
280.13708	3.9
281.1485	16.8
282.13147	20.5
283.29865	12.1
285.15494	28.6
287.30704	15.6
288.33524	14.6
289.53009	17.1
293.19531	5.4
297.30154	21.7
298.3299	13.3
299.32144	11.7
300.02292	5.9
301.42078	11.4
304.19281	4.2
307.29507	20.7
311.29575	10.3
312.07642	5.1
315.35049	4.3
319.31009	6.6
323.28421	10.7
327.59116	23.9
329.28873	24.4
330.21869	28.5
333.15338	8.5
338.34842	4.1
339.38608	5.7
341.46838	43.8
342.38593	5.4
343.42621	64.6
345.10046	6.6
347.28964	10.9
349.25693	15.0
352.5556	25.2
354.29788	6.8
355.47092	46.4
356.4343	7.4
357.27313	61.9
358.36111	6.1
359.27948	24.7
367.40955	14.0
368.48758	12.8
369.34906	51.3
370.26834	25.9
372.29053	2.9
373.38571	27.8
375.3476	11.6
377.5538	13.3
381.384	3.4
383.37204	20.3
385.35474	52.2
387.20084	7.1
389.36584	5.9
390.98209	95.5
391.63254	20.9
397.30017	22.7
398.51672	15.9
399.51212	14.2
409.34659	29.9
410.41525	14.2
411.36877	71.4
412.73703	68.9
413.44705	294.1
414.05002	4.6
415.3674	93.0
421.46939	10.9
425.42108	5.8
427.21429	9.0
428.74377	8.8
429.39487	123.3
430.37848	36.8
431.58838	15.4
435.35272	24.3
437.43024	58.7
438.3212	14.1
439.29138	7.2
441.4288	16.4
443.67508	10.9
444.47443	22.4
445.45218	10.5
446.09653	4.1
454.5256	80.1
455.38254	285.3
456.19431	20.3
457.36417	5.0
459.47037	22.4
472.41757	26.7
473.44797	223.2
474.50543	31.8
475.31223	7.6
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IAW
PEPMASS=473.28537
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 37.9749) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IAW
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IAW
SCANS=2467
ADDUCT=[M+H]+
EXACTMASS=472.278069873047
FORMULA=N/A
SPLASH=splash10-0aor-0134900000-f1b1e914a6ecc591de40
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap Velos
IONIZATION=ESI
CHROMATOGRAPHY=LC
97.20383	2.5
101.12386	8.2
102.21768	17.2
107.05657	13.1
109.02881	24.4
110.24098	9.8
111.09921	22.0
111.9068	9.8
113.07423	28.0
114.99794	11.2
119.16567	32.6
121.2202	26.6
123.03258	123.2
124.03257	20.6
125.1208	8.2
127.12553	16.6
128.98112	17.2
131.11223	13.5
133.16264	9.5
135.15944	15.5
137.1543	97.0
138.22807	6.3
139.04251	19.8
139.83459	6.2
141.1037	4.5
143.22818	22.7
145.05179	11.6
147.18768	4.4
149.10434	22.9
150.15585	5.8
150.95532	46.9
153.09229	52.4
154.17169	14.4
155.12801	69.4
157.00104	21.4
161.20743	25.2
163.20332	64.4
164.0994	9.4
165.20567	61.4
166.24344	12.6
167.25131	24.8
168.09335	9.7
169.16568	29.2
170.07494	2.7
171.29315	4.6
172.12482	14.0
173.17307	5.8
174.12585	8.0
175.23088	31.4
176.26257	12.0
177.24179	20.6
179.13434	25.7
180.43182	27.1
181.20685	61.3
182.20874	14.2
183.11469	16.0
184.46582	5.5
186.23801	12.8
187.31287	8.8
188.28625	2.9
189.14062	31.2
190.22212	4.4
191.09686	48.9
192.1433	4.1
193.09889	48.6
194.15591	25.1
195.15369	31.0
196.26102	8.7
197.09692	44.6
198.03041	4.1
199.14629	6.4
200.07968	4.3
201.14105	17.2
203.22426	30.4
206.19499	10.4
207.11957	23.6
208.98285	56.1
210.07669	11.8
211.11081	29.7
211.92899	14.5
213.09369	67.6
214.01166	9.9
215.06476	60.1
216.16644	10.8
217.05576	29.0
219.10452	40.3
221.42319	36.4
222.21774	10.5
223.16733	32.6
224.08212	5.7
225.11838	6.1
226.12741	4.8
227.13812	31.2
228.22638	46.9
228.99182	35.6
231.38251	48.1
233.1203	13.2
235.25049	20.3
236.33386	22.2
237.2247	111.2
238.39633	19.1
239.20422	65.3
241.24316	55.5
242.26974	13.3
243.20291	41.7
244.20123	17.7
245.21277	10.4
247.13382	17.1
249.14304	8.4
250.49603	44.3
251.29486	61.0
252.23148	17.2
253.20151	65.7
254.11771	22.4
255.18716	151.9
256.15649	23.6
257.38586	8.5
258.44165	3.4
259.10547	18.6
260.16455	4.2
261.23389	36.2
262.20169	10.7
263.15604	48.9
265.14059	24.3
267.17361	130.9
269.15747	133.8
270.17303	39.7
271.21448	28.4
273.07617	35.5
274.2421	22.5
275.38538	6.6
276.15573	21.3
277.21869	28.9
279.2298	48.4
280.20129	11.1
281.14758	45.2
282.15103	27.2
283.1774	118.8
284.20981	29.4
285.21091	78.0
286.34744	24.5
287.21103	39.5
288.2197	5.6
289.26181	21.8
290.24213	25.4
291.22198	15.1
292.19891	4.3
293.21588	18.9
295.16861	22.3
296.19727	18.0
297.05109	51.2
298.1214	19.0
299.38498	37.6
300.08841	13.2
301.06989	19.8
303.19812	28.9
305.26498	23.9
307.30417	18.1
308.24106	11.2
309.0513	21.3
311.3428	349.5
312.31198	52.2
313.32632	51.1
314.21353	28.2
315.29721	37.7
316.72415	37.7
318.21719	10.4
319.15134	33.0
320.36496	19.1
321.46756	25.4
322.36325	4.4
323.25458	13.0
325.34659	116.4
326.03311	4.2
327.12305	85.1
328.15439	14.2
329.27875	78.5
331.26456	55.9
332.43832	6.2
333.39273	24.1
335.1543	23.3
335.84946	12.9
337.15808	20.0
338.03381	28.3
339.2674	33.6
340.22342	28.0
341.15732	139.4
343.13	216.1
345.18552	42.0
347.29736	46.9
349.51849	21.1
350.37051	25.6
351.2821	37.6
352.16345	58.5
353.18842	81.5
354.06805	15.5
355.38593	12.3
356.25192	19.0
357.12558	19.3
358.60272	35.7
359.42862	12.1
360.37296	5.7
361.25424	65.3
363.26917	27.9
365.14026	52.7
367.2587	53.4
368.02127	3.0
369.21765	96.0
370.0285	22.6
371.30667	40.1
372.13699	6.9
373.17331	59.8
374.57431	25.1
375.35461	45.2
377.23724	6.6
378.20898	20.7
379.07486	34.9
381.19934	65.6
382.23965	26.4
383.4064	44.4
384.22223	22.9
385.24591	307.9
386.28867	50.1
387.72025	47.0
388.47101	5.7
391.2583	20.7
392.1514	12.5
393.26025	29.7
395.44284	22.4
396.37875	54.8
397.3078	77.7
398.50436	49.9
399.21628	109.7
399.96463	43.3
400.58295	14.4
401.35809	15.1
402.58914	30.0
403.34866	2.1
404.47943	7.4
405.16241	2.7
408.47739	33.9
409.37424	31.6
410.45306	34.0
411.39566	20.1
412.73755	77.9
413.35529	318.9
414.37643	35.4
415.28806	364.3
416.2482	34.7
417.23456	1500.7
417.88062	43.3
419.08008	49.5
420.33853	47.4
421.72974	7.5
423.47186	56.3
424.65479	19.8
425.39481	87.4
426.27286	30.0
427.39865	131.6
428.41562	52.9
429.27844	42.2
430.2478	41.2
431.27994	47.9
432.59271	27.0
434.11374	3.6
436.22043	20.0
437.39639	146.5
438.37048	167.2
439.31366	39.3
440.35483	10.6
441.36829	90.3
443.20581	67.7
444.37088	27.4
445.32449	13.9
446.3942	32.8
447.22195	6.7
454.36346	229.3
455.35931	1386.8
456.30524	893.8
457.34546	6.3
459.10406	4.7
464.88501	94.3
467.62787	25.1
472.41901	507.6
473.34064	526.3
474.38232	133.2
475.21783	17.5
491.1701	18.2
508.84372	10.9
534.34821	11.7
581.93768	2.9
591.42889	5.7
636.5722	13.4
652.55829	3.6
718.68506	15.8
812.75214	10.6
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IAX
PEPMASS=473.341644
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=27.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 38.0311; sirius atomic difference: -1C, 6H, 2N, -1O, 1S; buddy atomic difference: 7C, 2H, -3O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IAX
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IAX
SCANS=2468
ADDUCT=[M+H]+
EXACTMASS=472.33434429
FORMULA=N/A
SPLASH=splash10-054p-2896500000-6505f1d23234d4a11c9d
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
69.06875	199.0
71.08385	56.0
76.44306	64.0
79.05357	118.0
81.07013	113.0
83.08515	125.0
93.0711	193.0
95.04803	95.0
95.08324	49.0
97.06458	57.0
97.10297	236.0
105.06996	66.0
107.08553	121.0
109.09898	139.0
111.04236	75.0
111.12263	70.0
113.06136	64.0
119.10844	57.0
121.06332	77.0
121.10423	110.0
125.05617	90.0
131.08372	68.0
132.09628	54.0
133.10269	71.0
135.07748	74.0
135.11414	91.0
139.07594	60.0
145.06316	88.0
145.10628	160.0
147.07964	92.0
147.11609	63.0
148.09474	57.0
149.11504	78.0
155.07851	54.0
157.10048	105.0
159.13039	87.0
161.09247	225.0
161.13025	59.0
162.08879	118.0
163.0746	160.0
163.15102	77.0
169.10388	191.0
173.0963	130.0
174.1059	54.0
177.16422	146.0
181.10201	79.0
183.06787	80.0
183.1198	68.0
185.09123	81.0
187.11932	51.0
189.16638	62.0
191.13963	64.0
195.07812	53.0
195.13988	191.0
197.09579	60.0
199.10789	81.0
203.18576	135.0
209.15401	55.0
213.09232	137.0
213.11862	161.0
215.11034	56.0
217.15906	63.0
219.17598	78.0
221.58089	57.0
227.11263	61.0
228.16467	51.0
229.15575	54.0
229.19684	166.0
231.10765	148.0
231.16864	97.0
233.17726	84.0
237.18204	104.0
241.19307	90.0
243.16949	292.0
244.18039	85.0
245.10336	54.0
245.18286	313.0
249.18842	68.0
250.18855	61.0
251.19247	73.0
255.19801	80.0
259.20645	258.0
261.18726	211.0
263.189	71.0
263.22549	70.0
266.21408	54.0
269.17841	104.0
271.2009	87.0
273.13339	53.0
273.22424	63.0
275.26517	55.0
279.19855	75.0
281.22662	89.0
283.19434	138.0
285.215	69.0
289.18076	160.0
289.24573	62.0
290.18381	89.0
297.21387	80.0
298.19855	84.0
300.23666	69.0
301.28549	70.0
311.22253	210.0
312.21628	66.0
313.21432	84.0
313.29541	85.0
315.19943	120.0
315.29828	58.0
316.23068	57.0
321.21609	83.0
325.20331	62.0
325.2706	71.0
329.21228	314.0
329.28882	84.0
331.27295	49.0
338.25891	51.0
339.23923	130.0
341.24139	83.0
343.22971	64.0
343.29865	428.0
344.3035	58.0
345.28827	59.0
345.33099	78.0
347.29391	72.0
353.24265	73.0
357.26678	71.0
367.33102	73.0
371.30417	55.0
381.31833	67.0
391.32574	95.0
393.32101	56.0
395.33185	131.0
395.39954	72.0
409.3428	213.0
410.3392	49.0
411.33224	101.0
413.33841	167.0
414.35211	87.0
419.32571	184.0
420.34509	60.0
427.34943	214.0
427.60291	55.0
428.35883	137.0
437.33499	290.0
438.35818	140.0
438.40854	171.0
455.34531	423.0
456.34683	114.0
456.45145	49.0
473.37848	109.0
474.36746	118.0
958.86316	52.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IAY
PEPMASS=473.346001
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=33.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 38.0355) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IAY
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IAY
SCANS=2469
ADDUCT=[M+H]+
EXACTMASS=472.33870113
FORMULA=N/A
SPLASH=splash10-00di-0353900000-6e63f62760ee1b402d4b
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
81.46487	20.0
91.01926	88.0
93.06772	220.0
93.96362	20.0
94.69735	20.0
95.08468	272.0
97.06644	188.0
97.09921	236.0
97.34478	96.0
99.04095	220.0
99.07855	180.0
99.87765	92.0
100.71188	160.0
102.0892	20.0
103.84833	20.0
105.06747	272.0
105.83099	20.0
111.0812	240.0
114.79106	20.0
119.08333	280.0
120.76924	20.0
121.09937	292.0
121.58774	56.0
122.18474	20.0
123.01242	20.0
125.09063	160.0
127.07391	288.0
130.20131	20.0
132.79109	136.0
132.82545	20.0
133.1001	388.0
134.0564	152.0
135.11502	260.0
136.03169	104.0
136.12447	144.0
137.05618	180.0
137.29602	64.0
138.31822	20.0
141.08864	164.0
142.65623	20.0
143.08397	144.0
143.16484	20.0
145.10291	176.0
147.07088	248.0
147.12151	416.0
149.08963	204.0
151.04657	256.0
151.10263	200.0
151.11794	236.0
151.14677	404.0
153.01988	172.0
155.10501	124.0
155.13721	152.0
156.91275	20.0
157.08961	184.0
159.11884	228.0
161.09668	192.0
161.25316	20.0
163.10896	196.0
165.89851	20.0
167.10677	200.0
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IAZ
PEPMASS=473.361074
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=33.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 38.0506; sirius atomic difference: -1C, 6H, 2N, 1O; buddy atomic difference: 4C, 6H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IAZ
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IAZ
SCANS=2470
ADDUCT=[M+H]+
EXACTMASS=472.35377392
FORMULA=N/A
SPLASH=splash10-05fr-0574900000-a9cd3c90e4f80ca5b5a8
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IB0
PEPMASS=473.361063
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=33.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 38.0506; sirius atomic difference: 4C, 6H, -1O; buddy atomic difference: 4C, 6H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IB0
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IB0
SCANS=2471
ADDUCT=[M+H]+
EXACTMASS=472.35376308
FORMULA=N/A
SPLASH=splash10-00di-0463900000-fdaad9be1a905999c087
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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1566.69507	20.0
1579.63428	20.0
1582.5116	20.0
1588.27417	20.0
1606.48499	20.0
1626.47473	20.0
1626.81958	20.0
1642.82312	20.0
1651.4884	20.0
1664.72375	20.0
1669.17981	20.0
1686.27148	20.0
1771.31165	20.0
1801.0708	20.0
1806.88	20.0
1833.49463	20.0
1867.71106	188.0
1903.96948	20.0
1905.93909	20.0
1934.63477	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IB1
PEPMASS=473.431122
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 38.1206; sirius atomic difference: 2C, 10H, 1B, 3N, -3O; buddy atomic difference: 1C, 14H, 2N, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IB1
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IB1
SCANS=2472
ADDUCT=[M+H]+
EXACTMASS=472.423821826172
FORMULA=N/A
SPLASH=splash10-05fr-0123900000-de58aa7a69644598d62f
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap Velos
IONIZATION=ESI
CHROMATOGRAPHY=LC
107.11413	4.6
109.05316	7.0
111.05316	8.9
116.64249	4.7
121.54044	2.8
123.14357	14.0
129.09218	10.1
131.15622	4.2
133.70267	2.3
135.11789	43.9
137.17641	24.2
141.17816	13.1
149.0657	12.9
151.03221	3.1
152.13141	7.6
154.12581	7.5
161.19151	5.2
164.50343	5.0
165.25195	4.6
167.05904	20.1
168.06174	3.4
169.18843	13.1
171.32019	6.6
174.07443	71.3
175.17474	16.3
179.10689	12.7
180.18329	10.6
181.19678	13.9
183.46684	3.9
185.31192	7.4
188.83914	4.6
189.47144	5.2
191.18549	12.0
194.25507	6.2
195.15305	14.1
197.11838	7.1
198.17264	3.8
200.11908	10.5
201.0605	7.8
203.14639	11.5
205.19806	7.9
206.25191	3.7
207.23111	18.2
208.18765	7.1
209.15939	23.5
210.08551	3.9
211.20474	13.4
213.16681	5.7
214.21399	1.9
215.12466	18.6
216.07626	19.3
217.02579	4.5
218.13794	6.7
219.21017	23.3
221.19037	9.5
223.21768	3.4
225.31662	25.6
226.18848	13.0
227.14774	23.5
228.26816	12.4
230.26627	3.0
235.31738	15.1
237.2038	33.3
238.36533	7.3
239.21466	31.0
241.27792	4.9
243.27441	3.8
244.24823	43.5
245.20404	8.0
247.27988	5.0
249.15408	16.1
251.25891	16.9
252.52771	10.3
253.34073	10.6
254.41824	3.4
255.31931	29.8
256.22955	5.8
262.13275	3.6
263.32578	2.9
264.45084	4.5
265.12845	4.8
267.27231	21.2
268.25696	8.0
269.31595	7.3
271.38373	14.2
272.61038	9.4
277.26306	13.6
279.22293	6.5
281.18961	11.7
283.20673	6.4
284.36267	8.8
285.21463	29.5
287.22018	24.3
289.33881	6.8
291.27975	10.5
292.40729	7.8
295.27118	8.9
297.15359	5.7
301.27933	14.3
303.19614	8.6
305.28052	7.8
307.55731	4.1
311.2963	12.5
312.41473	33.2
313.18582	8.6
315.18829	5.5
317.29126	23.1
319.26822	6.6
320.44748	3.2
323.18259	13.5
324.20197	11.1
325.31284	44.0
326.22116	12.9
327.21997	24.4
328.17114	3.5
329.2821	15.4
331.3569	5.6
333.3201	33.4
335.25134	4.4
337.17712	9.7
339.27103	6.8
341.25516	28.7
342.53821	16.4
343.28491	27.8
345.22083	10.7
347.28824	47.7
350.20422	5.7
351.38498	14.1
352.6759	4.5
355.27597	32.1
356.29749	17.5
357.17703	37.1
358.57138	19.5
359.45706	6.6
360.35693	19.0
361.3194	31.7
362.40344	10.6
365.6102	11.4
367.35599	42.4
368.26144	16.0
368.87128	8.8
370.20319	5.1
371.30521	2.3
372.42511	3.8
373.35468	6.0
374.28842	17.5
375.42276	36.1
376.26688	7.8
377.46011	9.6
378.66196	5.6
381.48807	9.0
382.34659	7.6
383.02951	5.3
385.3082	71.2
386.22174	13.0
387.33444	39.4
388.32376	22.5
389.29663	36.4
391.46451	13.3
395.55319	9.9
396.44217	9.1
397.28482	25.8
398.12375	20.5
399.242	72.2
400.37387	24.9
401.5069	31.7
403.39343	5.7
410.57834	19.6
412.47348	29.5
413.1951	87.3
414.30142	29.7
415.35172	86.9
415.98996	3.4
417.27628	318.1
418.38455	36.0
419.39148	21.3
420.42517	20.3
422.32913	6.2
427.32742	14.1
428.44955	11.3
429.41769	54.9
431.50812	12.9
432.35266	4.3
436.68634	13.2
437.45438	43.0
438.40179	44.3
439.353	23.6
440.43323	5.8
441.41739	45.5
442.15683	4.1
443.25659	17.1
444.53452	12.0
445.6358	19.9
446.61255	12.2
448.22498	9.1
455.36569	591.5
456.44107	262.7
457.35687	33.9
458.37491	62.7
459.12115	16.2
464.86768	83.9
469.64783	10.7
472.56326	280.9
473.423	675.3
474.52002	145.2
475.85861	11.4
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IB2
PEPMASS=474.233978
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 38.9235) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IB2
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IB2
SCANS=2473
ADDUCT=[M+H]+
EXACTMASS=473.226678271484
FORMULA=N/A
SPLASH=splash10-044i-0023955100-0ac191c58e8e2e71ca08
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
135.1329	6.2
136.13245	924.0
136.99257	59.5
139.14476	2.6
140.17004	13.3
141.16766	30.6
142.12561	51.0
143.16653	29.7
145.21747	32.2
146.07677	73.0
147.16068	275.1
148.19067	23.7
149.0307	10.2
151.94618	28.0
153.81369	18.0
155.11668	43.5
156.14519	10.4
157.14316	92.7
158.13939	160.9
159.13843	85.8
160.20889	19.1
161.00195	9.4
162.15881	31.3
164.0835	31.0
165.1498	19.6
166.08788	48.9
167.14162	56.7
168.15298	18.1
169.31593	13.4
170.10457	19.5
171.02174	58.8
172.13275	52.6
173.19806	235.1
174.11769	106.1
175.14594	545.7
176.17557	130.0
178.1279	80.0
179.17645	28.0
180.07408	26.4
181.19638	131.4
182.12943	34.5
183.20734	59.4
184.24481	28.7
185.13187	59.1
186.12381	68.5
187.18468	457.6
188.19862	115.4
189.13916	16.9
190.20219	46.4
191.07138	80.9
192.15305	9.3
193.13373	30.9
194.58324	26.6
195.19644	13.6
197.15334	112.7
198.18256	35.6
199.14349	150.6
200.24474	120.6
201.20218	312.7
202.04738	43.5
203.13799	119.2
204.16129	201.2
205.12895	56.3
206.08479	72.1
207.08591	101.1
208.11688	45.4
209.10402	78.0
210.24445	56.8
211.12926	42.6
212.12103	88.2
213.08878	71.9
214.16382	99.5
215.07922	387.8
216.18359	280.3
217.11212	86.0
218.2486	80.9
219.10814	56.4
220.13531	27.6
221.17429	400.3
222.34241	57.4
223.24289	173.3
224.16211	30.1
225.06987	272.9
226.19519	193.3
227.24553	148.9
228.16725	140.0
229.16714	229.4
230.06326	55.2
231.15218	35.9
232.18335	113.0
233.08578	393.6
234.17354	123.9
235.14792	37.5
236.2914	61.4
237.33997	103.7
238.24168	46.8
240.01926	121.5
241.1237	50.1
242.11313	356.4
243.3699	166.5
244.15347	198.2
245.15375	68.0
246.29916	227.0
247.18346	188.5
248.51813	173.6
249.1644	3975.5
250.13388	1318.7
251.17053	360.1
252.08832	191.1
253.12375	89.0
254.09766	41.7
255.33405	40.9
256.25504	114.1
257.23462	90.5
258.22501	79.4
259.28073	58.8
260.33493	146.8
261.12219	395.1
262.16034	284.6
263.14639	132.5
264.01071	79.1
265.11612	68.9
266.20572	90.0
267.16135	17.9
268.22232	51.5
269.20465	107.0
270.49673	62.3
271.22476	48.0
272.28723	121.5
273.2952	39.6
274.27917	115.6
275.29233	144.5
276.34058	119.8
277.23413	1737.6
278.14862	1197.6
279.18134	225.5
280.1286	94.1
281.13657	104.6
282.2121	39.5
283.2132	108.5
284.14081	125.6
285.1749	68.1
286.27634	99.4
287.3801	175.7
288.2699	142.5
289.1998	145.6
290.19156	205.5
291.25513	107.0
292.17374	72.4
293.23523	48.5
294.30978	92.0
295.43216	380.2
296.40939	45.4
297.21786	67.1
298.26743	61.1
299.18784	163.8
300.23471	70.6
301.22556	159.4
302.21414	121.1
303.2186	310.1
304.18765	695.6
305.16663	180.8
306.34531	145.7
307.35788	86.4
308.79456	138.8
310.10312	206.1
311.43976	149.8
312.21396	107.3
313.14676	40.2
314.28186	100.5
315.21533	49.9
316.39557	93.6
317.31302	118.3
318.3949	80.6
319.46246	92.4
320.3493	286.1
321.34595	217.4
322.26715	133.3
323.49292	151.3
324.31204	52.4
325.35928	162.4
326.3891	190.2
327.24927	93.1
328.4328	485.7
329.28311	788.9
330.26355	233.7
331.15973	116.7
332.33044	164.1
333.4191	175.9
334.14471	248.6
335.28967	2394.0
336.45264	177.8
337.59702	550.5
338.38065	397.3
339.52811	304.0
340.43326	90.5
341.38354	147.6
342.32617	216.3
343.31808	542.7
344.50543	333.1
345.37112	342.8
346.24646	260.4
347.29657	611.4
348.32162	223.8
349.31998	81.6
350.28903	63.3
351.52756	191.9
352.36746	255.8
353.51865	232.9
354.38052	34.6
355.25967	96.7
356.21082	98.7
357.3317	336.5
358.35477	148.3
359.30463	402.2
360.40948	380.3
361.41251	313.1
362.4967	133.0
363.43304	124.8
364.48868	270.9
365.40479	215.4
366.32846	337.0
367.29141	166.2
368.38354	238.0
369.44995	159.3
370.41507	200.3
371.55307	535.2
372.32663	658.5
373.35831	383.1
374.33438	218.5
375.26709	1126.0
376.38818	420.5
377.86334	452.0
379.01913	299.4
379.90094	276.5
380.94482	238.0
382.11444	299.1
383.20047	185.5
384.50803	411.6
385.50128	206.6
386.79605	675.9
387.99045	524.0
389.0191	394.4
389.9028	305.3
391.54779	1519.4
392.23315	2178.0
393.36667	1274.7
394.35101	444.7
395.34454	260.6
396.52826	286.8
397.64645	175.6
398.5274	433.2
399.36969	247.7
400.23453	251.0
401.14502	335.9
402.18759	353.3
403.25772	602.2
404.24591	286.2
405.22244	199.5
406.30853	288.1
407.44864	1105.8
408.29568	392.0
409.24258	395.6
410.39868	416.4
411.40555	194.2
412.37933	313.6
413.54691	307.8
414.57086	422.2
415.49347	472.1
416.37213	620.9
417.67667	548.8
418.6998	135.1
419.50574	393.7
420.3772	222.8
421.20236	131.6
422.0838	308.8
423.03506	365.4
424.04996	271.4
425.13757	955.3
426.18774	406.6
427.58701	613.1
428.48474	548.2
429.35052	777.3
430.34732	745.2
431.35342	327.3
432.38019	497.1
433.34494	178.6
434.58136	643.3
435.5936	738.8
436.46063	415.6
437.53259	772.9
438.36783	900.6
439.25269	454.2
440.04102	256.7
441.13654	2829.3
442.11465	1472.5
442.99857	1003.9
444.17462	918.4
445.11435	701.7
446.02472	740.6
447.01831	660.1
447.9819	623.6
448.92017	651.9
450.14484	914.8
450.99918	1596.2
451.78534	878.0
452.40118	867.8
453.00372	864.0
453.62219	997.6
454.63889	1149.4
455.50153	2027.1
456.47787	3523.6
457.42462	2058.1
458.51254	2227.9
459.44217	1848.2
460.43359	1123.4
461.61819	2787.3
462.6517	6393.9
463.55533	2317.0
464.50705	9734.2
465.44489	6482.7
466.54352	2444.5
467.33508	1366.7
468.05011	458.9
469.34131	11.0
470.44403	20.3
472.17389	13.7
473.67444	149.7
474.64182	177.1
476.04321	107.2
477.18979	160.3
478.2438	78.2
479.52142	145.2
480.69507	403.7
481.43442	85.1
482.35541	46.1
483.49844	28.1
484.68167	207.5
485.85977	327.0
486.87692	323.9
487.78162	106.3
488.57834	127.3
489.37323	250.6
490.20206	449.7
491.07791	485.0
491.85492	135.8
492.57898	134.3
493.52658	218.2
494.41736	217.2
495.60709	265.3
496.71475	87.9
497.60394	165.9
498.45984	373.3
499.09726	162.9
500.02777	410.4
501.29156	205.9
502.40323	324.3
503.31079	300.7
504.19971	403.2
505.52222	576.5
506.77905	563.7
508.25443	376.7
509.36502	355.6
510.24625	225.4
511.44058	187.9
512.51434	285.5
513.65387	411.6
514.66028	530.5
515.60205	460.8
516.49658	267.8
517.57263	180.4
518.48956	281.2
519.49591	384.7
520.52502	596.6
521.4082	254.6
522.46783	497.5
523.79333	392.8
524.565	275.2
525.46405	178.0
526.39484	255.3
527.39587	342.7
528.63855	887.7
529.52014	777.8
530.69208	213.5
531.51312	471.6
532.36127	171.0
533.41956	418.4
534.47754	246.9
535.53601	163.0
536.57068	221.1
537.65753	367.2
538.44324	462.0
539.49414	591.4
540.41498	198.0
541.49158	200.9
542.38904	403.1
543.60638	284.3
544.453	170.5
545.47992	139.7
546.36603	297.8
547.30676	324.6
548.36829	404.2
549.46149	236.4
550.5199	167.0
551.27557	338.0
552.37976	148.7
553.47198	240.8
554.39069	1917.4
555.34662	804.4
556.45361	586.5
557.47656	187.8
558.46375	355.5
559.6369	436.5
560.70941	666.8
561.52325	210.3
562.53992	440.3
563.56335	1954.9
564.46021	834.5
565.4978	273.2
566.50507	524.5
567.5072	472.3
568.42596	403.5
569.3963	414.6
570.26416	449.5
571.164	1486.8
572.41406	7984.7
573.30475	2508.9
574.35162	450.9
575.67261	227.1
576.43719	151.8
577.59369	246.7
578.41357	482.9
579.66095	353.4
580.53796	129.4
581.18311	386.3
582.0838	329.8
583.0777	255.4
584.27661	268.6
585.57269	263.7
586.99432	946.3
588.16577	652.5
589.12341	399.2
590.33441	2268.3
591.34338	936.7
592.43195	478.3
593.62604	389.8
594.50525	246.0
595.37073	385.8
596.51904	457.5
597.5246	211.1
598.46771	160.0
599.42065	400.4
600.5401	273.6
601.59003	418.0
602.56036	370.5
603.53754	447.3
604.51666	420.4
605.45093	276.6
606.69318	149.4
607.54193	129.4
608.7547	263.7
609.73224	237.7
610.57581	303.4
611.59576	677.4
612.54565	771.8
614.20801	565.6
615.1676	285.0
615.89764	148.9
616.5686	155.1
617.42932	478.0
618.42664	318.6
619.48682	234.5
620.5968	2939.4
621.45148	1285.1
622.53876	282.5
623.97418	1792.1
625.0899	800.9
626.17004	422.3
627.05676	295.2
628.15466	205.4
629.49945	6390.5
630.40503	947.3
631.73352	191.0
632.5575	41.7
633.41479	52.1
634.9657	915.3
636.16504	496.4
636.78894	85.8
637.64172	387.0
638.46442	196.5
639.48254	140.9
640.5545	87.3
641.43695	90.8
642.36932	516.1
643.4447	339.3
644.54321	282.2
645.55457	501.3
646.60779	195.9
647.48053	228.4
648.44366	88.6
649.3891	119.8
650.41107	98.3
651.32947	190.2
652.53125	470.4
653.32416	252.5
654.2171	204.6
655.33411	269.1
656.39862	111.1
657.47028	281.2
658.54321	287.2
659.46222	331.5
660.44958	395.3
661.53131	93.5
662.47021	368.7
663.3927	96.3
664.49243	47.6
665.32501	110.8
666.23761	71.5
667.2995	219.2
668.35535	383.0
669.38074	7148.8
670.32361	2926.6
671.41138	1104.7
672.37909	558.6
673.60699	170.1
674.36676	96.7
675.41412	186.2
676.62006	62.5
677.50354	80.7
678.47382	151.4
679.62628	176.3
680.58191	52.4
681.49872	59.6
682.2627	107.8
683.57092	109.5
684.38995	87.3
685.29224	124.8
686.35962	337.0
687.41711	203.0
688.36353	383.9
689.26001	128.0
690.4538	52.9
691.62439	74.6
692.38867	32.7
693.54407	137.3
694.34454	141.9
695.40076	220.9
696.40277	261.8
697.47137	359.3
698.43964	296.3
699.44281	301.0
700.53467	285.0
701.48865	209.9
702.43958	453.8
703.41827	193.3
704.39941	138.3
705.38458	850.1
706.37775	296.8
707.38989	126.0
708.43549	23.5
709.46161	21.0
710.41315	21.4
711.58936	48.2
712.57318	94.9
713.36804	70.0
714.57904	82.0
715.48529	71.5
716.39117	45.3
717.38696	139.1
718.42053	325.6
719.37219	1292.9
720.33307	757.6
721.54523	406.6
722.69629	36.1
723.63861	61.1
724.5882	83.1
725.37463	7.5
726.4931	55.4
727.48785	64.8
728.54156	37.6
730.33081	209.4
731.50885	562.7
732.53101	151.6
733.49359	69.9
734.41925	63.1
735.46216	64.2
736.48175	23.9
737.40942	71.0
738.59229	40.4
739.51489	37.7
740.46613	48.2
741.62988	44.5
742.37146	78.3
743.50476	49.4
744.48297	56.0
745.50177	42.2
746.42151	33.0
747.49719	31.4
748.51569	100.8
749.44421	15.4
750.48456	98.5
751.32678	10.5
753.27106	118.2
754.57446	14.7
755.50977	81.5
756.50183	50.0
757.4173	37.6
758.45593	36.3
759.29797	76.6
760.67969	54.4
761.4184	40.1
762.3739	62.3
763.42706	30.5
764.46942	51.2
765.3634	46.5
766.43372	51.4
767.49994	50.4
768.42596	32.5
769.49365	20.6
770.31012	24.4
771.45264	317.3
772.43994	293.9
773.51398	329.3
774.41351	136.7
775.44122	81.6
776.56049	130.8
777.51105	22.7
778.59216	8.9
779.41516	8.9
781.28595	38.7
782.4483	561.0
783.43738	235.9
784.33905	95.6
785.60693	118.1
786.41602	17.7
787.52191	42.5
788.5921	50.3
789.46643	47.5
790.71075	18.6
791.68298	5.9
792.50909	105.3
793.44843	91.7
794.68781	50.0
795.59241	16.9
796.55127	34.9
797.43127	71.0
798.43567	39.3
799.40607	103.1
800.57269	100.0
801.54004	120.8
802.37561	67.7
803.41577	44.0
805.19324	9.1
807.64679	22.6
808.51617	25.7
810.52588	34.9
811.30762	87.7
812.45135	29.0
813.49683	126.5
814.50214	178.1
815.48938	78.1
816.56879	58.9
817.40778	59.1
818.59143	12.3
819.48639	24.0
820.34332	31.2
821.47705	5.2
822.60687	11.0
823.63739	4.7
825.48303	16.2
827.59442	12.0
828.82483	32.1
829.62292	33.1
830.36731	12.7
831.4693	176.7
832.50958	279.0
833.5918	113.6
834.54999	83.8
835.47443	110.4
836.63251	33.8
838.4472	57.8
839.78027	12.7
840.57239	11.1
841.52032	12.7
842.56134	29.8
843.5816	59.8
844.37939	49.4
845.40094	58.2
846.67334	62.5
847.67755	18.0
848.57153	16.5
849.44098	15.8
850.45209	28.6
851.45648	39.4
852.14325	8.4
853.6264	10.7
854.60968	24.4
857.63556	23.2
858.56744	10.9
859.63208	13.6
861.4726	30.6
862.53979	77.4
863.53455	51.2
864.47241	10.5
866.38831	22.0
869.40289	12.6
870.52911	11.8
873.51489	5.5
874.62073	34.6
875.75439	36.2
877.42792	3.3
879.16394	3.0
881.90973	13.4
883.42432	13.3
885.53082	7.9
886.14636	6.8
887.72144	3.8
888.5636	32.2
889.61243	11.0
890.37836	19.9
892.60754	6.3
894.23639	82.1
894.86157	6.3
896.85773	5.3
897.80219	7.5
901.62122	49.5
902.48273	40.6
903.53912	22.7
905.14087	33.3
906.36066	15.8
907.84863	16.6
910.44092	9.7
911.34174	14.8
912.62219	15.3
913.65637	15.6
916.47607	9.0
919.61182	339.3
920.61383	114.1
921.66901	39.5
922.43018	8.0
923.54755	76.5
924.68115	35.3
925.85443	27.5
926.76721	17.3
927.45129	34.2
928.37158	9.2
930.76404	3.5
937.45593	8.5
942.60724	24.0
943.51276	10.4
944.99829	11.9
945.93573	19.1
949.82831	18.0
953.69391	40.7
957.61377	7.8
958.68372	5.6
960.54675	31.4
963.52936	5.6
970.0188	6.5
972.59979	29.1
976.3468	22.4
979.44781	5.0
981.3894	12.5
982.81567	5.8
986.5351	5.5
990.58472	18.5
993.44482	5.8
997.53113	8.7
998.59076	35.3
999.57428	15.9
1000.48621	6.7
1002.74817	10.2
1006.52777	5.2
1009.45135	7.8
1011.73944	2.5
1016.94287	6.4
1026.54626	15.5
1027.53296	4.7
1040.73291	9.7
1047.62793	15.5
1048.57764	4.7
1051.72876	12.7
1055.66272	5.8
1056.74646	25.6
1060.55786	8.8
1068.5625	2.8
1077.69739	23.2
1094.10278	4.7
1095.60229	7.3
1099.70276	8.5
1105.66479	13.1
1109.65491	13.0
1110.86279	14.2
1111.60974	8.4
1113.54395	8.8
1122.5426	7.7
1126.57153	47.4
1127.54968	19.8
1128.61255	6.3
1138.75317	5.3
1143.69958	5.5
1144.6322	12.0
1146.63977	9.8
1155.6261	5.3
1161.46973	22.5
1162.71521	29.2
1163.57434	18.3
1217.6239	16.4
1232.78345	3.8
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IB3
PEPMASS=474.234955
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 38.9245) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IB3
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IB3
SCANS=2474
ADDUCT=[M+H]+
EXACTMASS=473.227654833984
FORMULA=N/A
SPLASH=splash10-066r-0012921000-35edd9200cff354fc740
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
134.22824	5.7
135.15323	6.8
136.16273	11.5
138.03587	11.7
139.14897	6.5
143.17032	8.4
144.04549	15.5
147.35912	8.2
148.13315	12.5
150.94128	4.4
152.08429	52.6
153.07616	12.6
154.14363	22.0
155.1041	39.6
156.06842	8.0
157.36603	14.3
158.09549	24.2
159.10101	7.4
160.16582	6.0
161.16293	18.2
162.08644	10.9
162.95496	13.8
164.08281	10.2
165.1124	52.2
166.19019	17.8
168.46796	42.0
170.13377	14.3
171.40845	29.6
172.13693	16.2
173.0657	64.0
175.09402	196.8
175.9516	43.8
177.25153	11.2
179.28148	78.9
180.0881	12.8
182.53087	29.3
183.16336	28.9
184.18344	23.1
185.19687	43.0
186.09207	4.3
187.00922	10.9
188.0795	56.3
189.20108	8.2
190.25032	16.6
191.10651	6.6
192.10399	51.8
193.15204	16.4
194.10339	3.5
195.23639	31.7
196.03458	6.2
197.20578	37.5
198.18164	4.3
199.07394	27.1
200.96573	101.0
203.07759	13.4
204.15781	65.7
205.94453	43.3
207.15413	30.4
208.72156	22.7
209.70255	9.3
210.32004	8.8
211.28841	18.8
212.09566	92.1
213.1488	45.0
214.13153	46.0
215.08276	19.0
216.18924	10.6
217.18478	19.4
218.26105	28.9
219.13318	89.6
220.24667	16.7
221.14197	24.1
222.31451	11.6
223.16656	30.4
223.90891	13.6
225.07605	6.8
226.20987	34.6
227.16522	35.0
228.22498	75.5
229.18991	75.4
230.18614	64.4
231.33353	78.7
232.31023	3.7
233.32033	88.8
234.16699	10.9
235.18808	87.4
236.2948	15.6
237.24033	64.7
238.11615	40.6
239.14563	58.1
240.16682	95.0
241.2061	54.2
242.15903	85.0
243.26637	53.4
244.2014	76.3
245.3486	54.3
246.19157	96.3
247.11209	35.5
248.24149	132.1
249.08282	116.2
250.14969	47.5
251.21292	21.7
252.31171	31.2
253.20956	22.1
254.31104	15.7
255.28534	27.2
256.17065	89.5
257.21802	45.8
258.27917	76.9
259.28525	24.8
260.39737	73.2
261.2084	68.4
262.17883	46.5
263.11053	21.1
264.21033	25.7
265.26245	50.0
266.22794	50.2
267.23389	27.7
268.22449	33.9
268.90002	82.8
270.17789	4.3
271.26154	39.9
272.12256	42.0
273.16776	66.7
274.18579	65.9
275.33899	45.0
276.13211	38.5
277.15546	60.4
278.19861	10.5
279.20694	40.7
280.29797	87.8
281.2966	23.9
282.2442	10.2
283.09863	62.7
284.15805	141.8
285.25604	87.2
286.31015	45.1
287.27698	65.8
288.29126	71.7
289.33804	39.9
290.14993	32.2
291.31155	72.8
292.87863	61.5
294.18747	188.4
295.25272	85.7
296.18118	43.2
297.21933	24.4
298.22827	67.4
299.25696	91.1
300.25296	42.0
301.21564	47.6
302.37967	34.6
303.31998	76.0
304.49683	104.6
305.17926	2.7
306.19119	16.8
306.99133	89.1
308.19339	65.8
309.21173	51.8
310.24561	115.8
311.42834	34.5
312.2374	78.0
313.21677	38.3
314.242	45.1
315.50287	54.4
316.40338	137.6
317.47748	96.0
318.62473	189.2
319.33557	124.8
320.42328	28.6
321.45557	30.2
322.50229	96.6
323.25684	65.0
324.29959	78.4
325.33658	70.2
326.18561	61.3
327.22232	75.2
328.36069	122.4
329.28082	165.7
329.98264	96.5
331.34589	193.5
332.31134	84.8
333.42023	50.1
334.49512	55.4
336.22351	336.3
337.39838	159.0
338.35428	47.5
339.22632	30.2
340.18628	16.0
341.36566	101.2
342.53217	37.7
343.33102	54.0
344.20258	95.8
345.27972	259.6
346.26135	127.7
347.28903	199.5
348.52515	138.6
349.23569	54.2
350.35181	42.1
351.34491	119.2
352.52927	113.9
353.35541	29.9
354.31796	36.1
355.31015	150.4
356.35336	65.6
357.43359	111.3
358.37347	181.9
359.34863	59.0
360.27963	169.9
361.28732	261.1
362.29419	170.6
363.32489	119.0
364.30182	78.0
365.27518	39.4
366.3815	89.7
367.61069	133.1
368.26822	60.3
369.28983	38.3
370.33487	216.5
371.16995	73.7
371.88211	132.9
372.73737	29.9
373.50119	33.3
374.43665	131.8
375.19797	78.0
376.33591	207.1
377.54114	187.3
378.84439	211.8
379.96173	73.6
380.57336	11.2
381.51212	130.2
382.36282	80.6
383.35641	137.8
384.26807	35.2
385.17865	47.1
386.23184	76.8
387.07803	153.9
388.27011	199.8
389.06519	187.4
390.22809	84.3
391.10934	125.8
391.96268	230.0
392.96268	241.8
393.97128	110.0
395.19577	218.0
396.29736	111.9
397.15982	85.9
398.48541	226.0
399.31961	64.5
400.35458	198.1
401.28485	179.2
402.38727	411.7
403.25262	181.5
404.24731	86.6
405.10934	196.1
406.32205	167.4
407.5437	126.6
408.77588	246.2
410.16907	238.0
411.03168	278.5
411.92578	262.2
413.04221	295.9
413.79709	324.3
414.92557	320.6
416.31137	175.1
417.38593	298.0
418.0997	223.1
419.07764	243.4
420.1312	209.0
421.1926	259.3
422.2009	29.3
423.33463	24.1
424.35672	147.9
424.96771	220.3
425.91873	203.8
427.11649	183.7
428.33578	505.0
429.39954	546.9
430.42697	342.9
431.41238	307.9
432.48843	197.1
433.27731	304.1
434.03024	164.6
435.21048	259.9
436.27634	285.9
437.09042	230.0
438.25739	625.4
439.25076	440.0
440.3493	89.4
441.45227	521.1
442.45111	470.3
443.53104	447.6
444.3255	245.9
445.18939	455.4
446.31973	296.6
447.33954	212.5
448.35855	148.5
449.49667	271.2
450.46368	226.5
451.53391	653.7
452.50937	1245.9
453.41437	321.5
455.13199	1368.1
456.08054	2335.5
457.02823	1747.2
458.06912	633.9
459.03677	593.8
460.06366	632.8
460.81277	257.9
461.6481	1069.4
462.80707	1039.7
464.10077	1732.5
465.06451	4668.4
465.77716	1856.4
466.42993	1196.5
467.49905	577.9
468.38373	164.7
469.5715	28.6
473.09189	19.3
474.13394	103.3
474.89642	110.4
476.68069	12.6
478.39618	20.5
479.23071	10.0
480.11044	68.6
481.00342	267.0
481.90741	71.8
483.30707	340.9
484.39923	81.0
485.48441	96.7
486.42349	50.7
487.14166	48.9
487.83112	4.2
488.44351	39.5
489.69247	296.1
490.88379	265.0
491.56631	172.2
492.52432	103.3
493.81885	357.4
494.70551	225.8
495.38742	23.4
496.55786	186.3
498.16641	26.9
499.61316	288.2
500.72922	207.6
502.13281	242.2
503.573	88.4
504.66861	40.5
505.48425	42.1
506.54526	48.5
507.52524	225.4
508.50507	171.4
509.42728	173.7
510.61511	73.3
511.42355	108.3
512.27472	52.6
513.1889	107.4
514.31317	193.2
515.17871	111.2
516.38367	203.9
517.19983	72.4
518.23047	52.5
519.85211	147.7
520.76068	164.8
521.6839	120.7
522.47748	87.7
523.50067	256.3
524.41199	62.7
525.40198	99.2
526.29773	157.2
527.25555	72.4
528.37305	269.9
529.26434	68.9
530.32166	162.5
531.53784	115.6
532.27643	180.6
533.31616	67.6
534.38867	193.0
535.50647	167.5
536.59326	169.4
537.62256	310.6
538.68219	105.9
539.4823	28.8
540.9165	146.3
541.92914	164.7
543.6391	124.3
544.64197	84.7
545.38116	45.5
546.60559	118.8
547.30786	67.8
548.14349	96.4
549.13641	203.3
550.60266	64.1
551.36206	66.1
552.51428	24.0
553.45288	23.5
554.39398	108.0
555.58563	118.8
556.64984	77.5
557.30078	42.3
558.39215	23.1
559.21582	162.3
560.35419	150.1
561.36841	70.6
562.23627	69.2
563.30115	115.2
564.59045	73.2
565.25623	205.3
566.22046	84.9
567.07098	107.4
567.99121	131.0
568.73785	101.5
569.62946	81.4
570.63538	88.0
571.58051	321.2
572.52594	202.3
573.85236	179.9
574.98669	153.1
576.25916	125.2
577.0097	114.9
578.0531	83.2
579.43201	96.2
580.59821	141.5
581.99719	158.8
583.19574	80.5
584.5213	87.4
586.2619	241.8
587.34454	33.0
588.58478	50.0
589.5885	87.8
590.30261	41.2
591.04333	12.2
592.17322	46.3
593.10498	99.0
594.58618	27.9
595.62079	205.0
596.50317	127.4
597.31006	93.4
598.21356	41.5
599.57709	44.6
600.55652	83.2
601.49695	21.8
602.24701	8.5
603.17828	45.8
604.22241	105.7
605.35712	93.1
606.37134	10.0
607.15491	41.2
608.61285	77.1
609.58392	71.0
610.47504	43.8
611.16492	47.9
612.61047	12.2
613.53204	94.6
614.5741	58.4
615.76654	91.8
616.45428	30.9
617.71204	141.6
618.45618	33.7
619.54547	92.8
620.53345	53.9
621.44904	44.0
622.54883	84.8
623.57184	109.5
624.76764	172.7
625.65619	40.7
626.68713	71.4
627.45825	102.2
628.44415	153.6
629.53827	101.0
630.77917	409.7
632.03485	333.7
633.16455	86.5
634.23865	109.5
635.29169	72.9
636.53485	164.4
637.39862	184.5
638.26068	113.7
639.60059	58.3
640.54279	43.6
641.54291	39.8
642.43414	214.0
643.42694	55.7
644.47357	63.3
645.86237	58.5
646.67053	71.6
647.63501	49.0
649.31281	40.5
650.59766	18.5
651.53271	89.5
652.45654	88.4
653.57892	183.4
654.58331	77.0
655.45361	83.1
656.57996	39.4
657.59338	14.5
658.52759	60.9
659.54675	38.7
660.33313	72.0
661.4151	20.1
662.52924	44.9
663.66699	68.9
664.47601	302.2
665.54614	141.3
666.59015	95.8
667.48297	58.0
668.27344	4.1
669.46869	8.0
670.44916	163.1
671.44928	92.7
672.47327	95.0
673.3576	188.5
674.66766	282.4
675.44537	71.1
676.90179	75.8
677.65845	17.9
678.6026	49.6
680.19318	421.2
681.31964	151.7
682.08502	82.9
683.57977	31.1
684.59631	32.8
685.40692	91.9
686.70032	19.6
687.63617	21.2
688.50336	36.9
689.56519	29.0
690.60693	14.5
691.68573	30.0
692.52753	16.6
693.45996	13.9
694.54077	17.5
695.37836	23.2
696.33997	41.6
697.47589	81.1
698.38129	44.9
699.54102	10.5
700.75714	62.4
701.41284	15.3
702.54297	39.1
703.37048	7.6
704.30304	23.0
705.70074	60.2
706.62335	7.8
707.59534	51.1
708.3501	5.6
710.36761	76.1
711.65552	76.3
712.48499	58.8
713.55603	16.3
714.54089	50.0
715.43335	19.9
716.45551	21.3
717.7439	60.9
719.28253	59.0
720.51819	10.7
721.54858	66.3
722.28754	8.4
723.4743	32.6
724.42932	13.1
725.48755	22.6
726.41162	10.5
727.43854	37.3
728.88519	21.3
729.49457	40.5
730.54315	35.9
731.44336	62.1
733.57068	49.7
734.51801	68.4
735.39606	53.7
736.6748	60.6
737.52234	9.1
738.51465	33.2
739.66028	20.3
740.44006	2.8
741.43604	6.4
742.54028	20.7
744.36206	39.2
745.70831	38.4
746.51202	95.7
747.42804	24.7
748.58038	57.0
749.87158	57.3
750.76398	24.6
751.66687	19.1
753.97028	14.1
755.4707	54.5
756.56146	21.5
757.42566	25.2
758.69495	44.4
759.91205	13.6
760.53729	3.5
761.44519	42.9
762.52179	35.3
763.54315	4.5
765.52631	22.9
766.5213	17.8
768.40161	19.8
769.18127	9.6
771.51801	47.4
772.60333	29.3
773.4826	52.7
774.49298	119.6
775.58423	42.4
777.4375	25.8
778.54962	14.0
779.48138	86.5
780.65955	86.2
781.54602	84.9
782.64398	53.5
783.39996	32.2
784.3443	72.3
786.02673	42.1
787.56921	16.0
788.53113	9.4
789.88312	35.6
790.7016	39.8
791.5567	23.0
792.54822	14.4
793.51343	10.9
794.63263	4.2
796.37836	28.0
798.53149	15.6
799.62537	55.1
800.49475	69.9
802.25568	71.1
803.45746	38.6
804.55017	22.2
805.54822	5.1
808.58228	114.5
809.69574	15.7
810.96332	8.2
815.4024	12.2
816.67096	32.2
817.55548	32.2
819.44177	26.1
820.59698	38.4
821.50214	4.8
822.60785	10.7
823.74164	13.5
825.50781	3.9
831.5943	15.9
832.625	42.9
833.69092	13.7
834.59515	19.8
836.12488	9.2
836.73376	3.8
843.10535	5.2
844.77069	3.9
846.60767	44.5
847.43353	3.6
848.58704	21.8
849.625	20.2
851.56122	5.2
854.42627	15.8
858.61493	3.1
860.39886	18.8
862.34613	6.6
864.70636	8.7
867.67798	19.2
869.41791	21.0
872.55347	16.0
873.32825	20.0
877.46814	6.6
880.85492	15.7
886.95367	15.2
887.86713	23.5
888.67053	9.8
889.61115	25.9
891.13525	8.6
895.9129	4.3
906.20142	17.9
907.42529	10.7
908.3689	6.4
909.59418	8.4
917.45245	9.8
925.66827	29.8
926.71503	28.4
932.51727	5.4
940.59766	10.8
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IB4
PEPMASS=474.342511
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 39.032; sirius atomic difference: -5C, 1H, 1B, 4N, 2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IB4
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IB4
SCANS=2475
ADDUCT=[M+H]+
EXACTMASS=473.335210922555
FORMULA=N/A
SPLASH=splash10-0037-3920000000-df30ba79627fa4e16c49
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
51.1974	1934.2
55.01806	2635.0
55.05445	18984.9
56.04971	3860.1
57.03376	7385.6
57.07021	18624.6
59.04936	8400.6
59.06055	9707.0
67.0542	28961.5
69.0336	5827.0
69.0701	39392.4
69.37109	1889.5
70.06473	2244.8
70.07307	3132.5
71.04913	15055.1
71.08556	25683.8
72.0527	1870.2
73.0647	6091.8
74.06001	2069.6
75.0444	2964.9
79.05469	10597.7
81.03401	3304.7
81.07	54936.0
83.0492	12224.8
83.08578	49318.3
84.04447	17001.9
84.08921	2529.5
85.02892	7561.8
85.04826	1863.4
85.06458	15704.1
85.07654	3551.9
85.10094	10566.0
87.04405	9062.0
87.09184	3441.9
88.03935	5666.9
89.0598	4252.8
91.05472	10493.8
91.79626	3525.4
91.94913	2487.2
93.07	33117.5
93.28083	1786.0
95.04923	15289.1
95.08593	62342.6
96.0895	2685.9
97.06553	39545.3
97.10184	30085.4
99.04488	21708.3
99.08038	28409.3
101.06047	16002.8
102.0554	5559.2
105.07029	19044.4
105.89449	1882.4
107.04921	3431.8
107.07022	2041.7
107.08594	37517.8
109.06499	24084.9
109.10178	56649.5
110.10544	4503.6
111.04411	20336.8
111.08073	28319.2
111.11071	2183.3
111.11736	10767.3
112.08703	5739.0
113.06015	25352.0
113.09644	14652.6
115.03941	6476.3
115.07573	14222.8
115.11201	9612.1
116.07164	2197.4
117.05533	4013.9
117.07095	4716.2
119.0852	26083.7
120.08884	2658.2
121.06474	9527.6
121.10117	38223.6
122.10504	3002.9
123.0435	4761.5
123.08099	36008.2
123.11725	27560.2
124.11995	4587.1
125.0591	11038.0
125.09627	28436.6
126.09108	9059.3
127.03928	3521.8
127.07609	12935.8
127.1113	8488.2
129.05455	10845.9
129.09041	9442.1
131.07048	4527.0
131.08614	7568.8
133.06445	2347.7
133.101	26418.9
134.10432	3102.4
135.01047	11607.8
135.08032	15189.4
135.11624	26573.0
136.01457	5029.3
136.04317	7183.4
136.11996	4221.6
137.0071	18285.0
137.04666	2851.2
137.05884	7143.1
137.09554	32828.6
137.13184	14011.9
138.03822	6928.3
139.03903	2214.1
139.07483	16089.6
139.11205	10930.6
140.07906	2127.2
141.05449	6660.6
141.09093	14527.4
141.12762	4857.5
143.07106	15548.8
143.08513	3703.7
143.10623	7368.8
144.06592	92713.6
145.06876	19449.7
145.0867	3911.9
145.1013	13364.9
146.07144	7666.8
147.08148	6685.9
147.11708	22592.7
148.02341	2680.6
149.09702	12247.6
149.13347	18925.3
151.07489	5835.1
151.11189	19012.3
151.14873	10314.7
153.05467	9129.5
153.09053	15552.8
153.12834	7158.4
155.07019	11032.8
155.08279	2349.6
155.10678	14696.4
157.05067	3881.6
157.08615	10872.3
157.10109	5412.8
157.12164	4530.6
159.04669	4602.5
159.08095	3515.9
159.10379	3096.0
159.1165	11712.6
161.09651	5828.7
161.13358	15725.7
163.07553	5781.0
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163.14871	12103.2
165.09129	8593.2
165.12761	16267.2
165.16376	3411.9
167.07085	6311.0
167.10724	11363.4
167.14258	7456.4
169.08656	17638.0
169.12169	9638.7
171.06396	8724.8
171.10217	9294.0
171.11703	7019.9
171.13828	2806.9
173.08099	3258.2
173.09612	4214.0
173.11772	6167.5
173.13284	7037.9
175.07451	2378.6
175.11186	6768.8
175.1472	11973.0
176.03665	29460.5
177.041	19827.7
177.09148	4796.2
177.12726	8579.8
177.16304	4184.3
178.03313	49623.4
179.05484	3122.2
179.10733	10352.9
179.14342	15508.9
179.1799	2833.7
180.04993	7159.1
181.08569	4865.6
181.12268	9227.3
183.10199	8323.0
183.11609	2350.7
183.13725	3903.4
185.08041	4701.9
185.11864	4223.6
185.13297	6025.6
187.09593	3752.0
187.13235	5713.3
187.14693	3031.9
189.09029	3727.6
189.11249	3238.8
189.12729	9046.7
189.16429	6105.2
191.10666	4863.1
191.14175	4926.9
191.17935	6976.5
193.08679	2961.4
193.12242	7065.6
193.15807	6693.1
193.19373	2553.8
195.10037	6456.5
195.13916	7745.4
197.11674	4976.5
197.13249	4183.7
197.1535	3322.9
199.09523	3966.5
199.11388	2630.2
199.14853	4680.7
201.12801	4723.7
201.14694	6405.7
201.16589	3282.7
203.10692	5186.0
203.12614	14999.7
203.14287	4286.5
203.17857	2469.4
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207.10274	5394.2
207.13925	11505.6
207.17627	2941.8
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209.15349	4294.7
209.1908	2391.0
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211.15042	2641.7
211.16788	3483.9
213.11115	2723.3
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215.12651	2641.8
215.14447	2568.5
217.16122	2661.0
217.19461	7097.6
219.10182	2413.4
219.13875	3084.0
219.17261	2996.6
221.15277	8762.9
221.19022	2077.7
223.04292	2528.0
223.13144	6630.7
223.16937	3646.0
225.12717	3278.0
225.18484	2680.8
227.12704	2458.3
231.1377	3464.9
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233.15421	4744.2
233.19136	4507.5
235.16986	4398.0
235.2068	10139.8
236.05498	3738.6
237.05934	7852.1
237.14938	2792.8
237.1875	2524.3
237.21869	2469.5
238.06314	3518.1
239.16454	6228.1
239.19963	3804.3
241.19838	3247.7
243.13966	3720.6
245.22816	6792.3
247.16667	2490.7
249.18422	6623.7
249.22154	2673.4
251.16615	3921.6
251.20013	4549.0
259.2052	10429.5
261.14722	5177.5
263.20093	6915.9
263.2374	4525.7
264.23688	2828.0
267.23248	2674.8
269.1741	3128.7
271.23019	3250.9
275.16235	2993.2
277.21735	46041.2
279.22943	5738.4
281.20959	7860.8
283.22894	3028.6
289.21387	2499.1
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293.17328	3660.0
295.22696	5765.4
305.2128	2366.4
309.24286	31517.8
315.23044	5103.6
323.25955	11089.8
325.20346	2546.5
329.28595	5638.1
333.24371	7858.1
343.22665	6743.5
347.25494	5257.7
347.29791	8968.9
357.2825	7501.3
361.23569	8057.2
361.30734	2935.3
365.30777	4203.3
375.24915	4827.7
375.29211	12859.8
379.32281	3552.1
382.22675	3298.3
389.30606	3986.7
393.25906	13072.6
400.27292	2954.2
407.31549	7217.8
425.27829	3934.3
439.34512	3728.6
442.24921	48843.8
442.2951	6608.2
457.2962	2766.0
474.26562	11326.7
474.33521	15272.9
474.41364	3985.6
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IB5
PEPMASS=474.343181
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 39.0327; sirius atomic difference: -5C, 1H, 7N) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IB5
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IB5
SCANS=2476
ADDUCT=[M+H]+
EXACTMASS=473.335881318277
FORMULA=N/A
SPLASH=splash10-0592-3910000000-e150ece645f4ddc85cb1
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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55.01806	3360.9
55.05447	14349.2
57.03376	8241.6
57.07027	15791.3
59.04936	6215.1
59.06055	5953.2
67.05418	14913.6
69.03361	3901.6
69.07011	27066.7
71.04914	6087.2
71.0588	1672.6
71.08556	11237.5
73.02858	1917.2
73.0653	4793.5
74.09631	2265.9
79.05452	9697.2
81.07002	31744.7
83.0491	9437.5
83.08572	21530.8
83.09015	2338.4
84.04461	2087.6
85.02892	5620.3
85.0646	11174.4
85.10112	4691.2
87.04405	6321.2
87.09184	3213.7
88.0762	2265.7
89.05981	3175.1
91.05491	5929.6
93.07014	20147.2
95.04904	7122.6
95.08591	48623.3
97.06548	39334.6
97.10167	17995.4
98.10435	2693.8
99.04479	24494.9
99.08029	11393.5
101.06039	16551.8
103.03951	2916.5
105.07005	11034.6
107.08594	30657.4
109.06486	17395.7
109.10178	47825.4
110.10435	2354.2
111.04412	18527.2
111.08064	26332.2
111.11713	10521.7
112.08704	6784.7
113.06018	21886.9
113.09681	5344.6
115.03941	7021.0
115.07577	16585.4
117.07095	3080.7
119.08551	13518.6
121.06474	5733.8
121.10127	33784.8
123.04221	2772.2
123.081	36322.8
123.11708	24958.7
125.05923	8253.0
125.09657	20890.3
126.05483	3442.1
126.10184	4381.7
127.03928	2301.1
127.07606	13365.2
127.11131	5760.9
129.05423	7298.9
129.09039	7443.0
131.086	10054.8
133.06592	2147.6
133.10104	15571.7
135.0802	11290.5
135.11639	17607.4
137.05885	4727.3
137.09528	15348.7
137.13194	7648.8
139.07477	17975.1
139.11234	10868.6
141.0545	3477.9
141.09119	9651.4
141.12764	2090.3
143.07053	7971.3
143.10625	4726.6
145.10162	8921.6
147.07979	4162.8
147.11728	10426.3
149.09705	18020.2
149.13318	13649.9
151.07491	6930.0
151.11246	10104.6
151.14891	5596.9
153.05469	4333.6
153.09061	27527.8
153.12656	6714.8
155.06999	6295.7
155.10689	9750.7
157.08617	7732.5
157.1011	4432.4
157.12166	4664.0
159.08095	2186.2
159.11725	10376.2
161.09653	6377.8
161.13324	9434.8
163.07555	3591.4
163.11139	8729.5
163.14894	12124.6
165.09131	8089.4
165.12753	6212.8
165.16377	3032.8
167.07086	8020.2
167.10774	23782.7
167.14258	6313.6
169.08681	14108.0
169.12169	4816.8
171.0661	3559.5
171.10219	8546.3
171.11493	3093.4
171.13829	4678.4
173.08101	3201.2
173.09613	3650.6
173.13286	7455.0
175.11188	4851.0
175.14706	4389.5
177.09149	4804.0
177.12727	6085.2
177.16306	5652.6
179.10713	8386.1
179.14352	4894.7
181.08604	12052.0
181.12268	10578.8
181.1597	4650.2
183.10201	3329.6
183.1161	2501.0
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185.09715	2068.1
185.11626	6298.9
185.13298	4949.2
187.11052	3050.2
187.14937	4127.4
189.1273	5394.7
189.16431	4662.5
191.10667	5859.9
191.14177	3441.5
191.17937	3655.8
193.08426	2048.8
193.12244	5898.2
193.15808	3176.4
195.1006	10132.2
195.11848	3291.1
195.13918	7195.0
195.17279	4087.7
197.11676	3960.5
197.13513	3708.2
197.15352	3199.3
199.09575	10865.8
199.13255	4715.1
199.14854	2451.3
199.16722	2563.3
201.12802	2497.5
201.14696	2340.1
201.16591	3156.1
203.10693	1943.9
203.12616	4648.7
203.17859	2725.6
205.08479	2634.3
205.12102	2871.8
205.1935	3250.3
207.13669	4630.5
209.11621	3581.1
209.1535	5025.2
211.11259	2762.4
211.13297	4469.0
211.15044	2453.2
213.11092	14807.2
213.14658	2165.3
213.18497	3622.8
217.12482	2333.4
217.16124	3438.9
219.13876	2383.9
219.17569	2440.9
221.11847	2813.7
223.13461	3214.9
223.1694	4466.1
227.12708	7859.7
231.21106	2478.8
233.11708	2842.1
233.15422	4011.4
235.16988	4369.7
237.14594	3984.5
237.18405	4191.7
239.14351	2630.6
241.14511	6206.6
251.20015	5341.7
253.17947	2775.5
255.15907	2246.8
255.19774	3503.4
259.19266	8782.0
263.20096	2105.6
265.18063	2488.0
265.21753	3916.8
269.17413	4766.7
277.18259	2013.0
279.23389	2721.6
291.23062	3189.7
293.24948	4279.7
305.24823	3890.4
307.26663	3812.4
313.27505	2341.7
314.27686	2538.0
315.23047	4607.3
317.25235	3131.2
329.28598	3726.5
333.24374	5804.4
347.26111	3858.3
347.29794	5213.1
357.27881	10538.9
361.23572	5156.5
365.26807	4271.0
375.24918	5244.4
375.29056	24408.0
389.30609	3642.2
393.26221	23148.7
407.31552	7615.0
425.22839	2396.9
425.28665	7853.8
433.23352	2340.3
439.34518	3337.2
456.37	3006.9
457.29623	3432.9
474.22748	3563.8
474.28625	6964.6
474.34506	17827.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IB6
PEPMASS=474.342766
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 39.0323; sirius atomic difference: -5C, 1H, 1B, 4N, 2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IB6
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IB6
SCANS=2477
ADDUCT=[M+H]+
EXACTMASS=473.335466179233
FORMULA=N/A
SPLASH=splash10-0a6s-4931000000-a87007f36799394ea0af
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
52.54391	1995.2
53.0025	2940.1
53.03912	2177.8
55.01804	5980.0
55.05213	4167.7
55.05442	29681.6
57.03374	9054.8
57.07013	23263.2
59.04934	5256.7
59.06054	6625.6
64.49527	1995.2
67.05421	58703.6
69.03358	9646.2
69.07004	49939.1
70.89597	2149.7
71.04913	42638.9
71.08547	71818.9
73.06468	7188.2
74.09628	2495.5
75.04437	3259.2
78.0932	2004.1
79.05444	26401.7
81.03394	23685.3
81.06514	5162.2
81.06992	90196.9
83.049	17929.5
83.08573	59623.3
85.02882	21221.7
85.06525	28106.3
85.10112	12723.9
87.04403	8146.8
87.09181	4217.1
89.05978	2640.7
90.32084	2060.9
91.05466	22979.2
91.79958	3960.6
93.07	74524.8
94.0738	3251.5
95.04977	35275.0
95.08588	99497.8
95.0921	4428.0
96.08948	3195.8
97.02924	2833.6
97.06539	48759.2
97.07096	3431.4
97.10175	62173.2
98.06931	2125.3
99.04469	25274.3
99.07378	3141.4
99.08116	88523.0
100.39186	2285.5
101.06021	35318.8
101.09689	3697.7
105.07015	39584.1
107.04918	6917.2
107.08584	81670.9
109.06483	28247.2
109.10171	84320.8
109.10939	2479.5
110.10541	3377.8
111.04404	14090.9
111.08072	40874.5
111.11703	11388.1
112.087	4420.7
113.06012	23119.7
113.09666	21633.2
115.03931	19398.8
115.07558	21005.3
115.11198	3097.5
117.05564	11605.3
117.06969	11418.9
119.08516	45223.7
121.06459	21037.0
121.10126	64112.6
123.04476	6268.1
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123.11717	38500.0
125.05945	12613.9
125.09631	83871.3
125.13219	4089.7
127.07597	17335.5
127.11093	16558.0
128.57709	2154.8
129.05441	11089.8
129.06949	7412.1
129.09174	9334.1
131.07071	10972.7
131.08598	21073.9
133.06403	10571.3
133.10078	41648.7
135.0432	2467.9
135.0804	27946.8
135.11615	51616.9
135.1266	4405.1
137.06044	16220.3
137.09549	26778.2
137.13179	20430.1
139.07468	37324.1
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141.05449	13538.8
141.09148	12753.8
141.12759	9924.6
143.07048	9815.0
143.08508	9013.6
143.1062	9272.8
145.06511	5708.8
145.08501	4705.0
145.10159	28425.8
147.07974	15043.6
147.11694	88495.2
147.12714	1635.9
149.05898	5941.3
149.09688	10601.7
149.13315	36322.3
151.07481	14958.9
151.11172	45512.0
151.14925	12259.1
153.05464	6320.1
153.09042	33184.2
153.12831	8639.3
155.06995	27839.5
155.10588	14967.5
155.14323	5968.3
157.08612	19214.2
157.10106	10957.0
157.12111	10692.3
159.0809	7220.7
159.10374	3613.0
159.11665	17523.8
161.09677	13081.5
161.13326	81515.7
163.0755	8499.1
163.11104	38010.8
163.14809	21418.3
165.09114	13268.2
165.12738	53722.3
165.16373	5907.3
167.07079	19214.7
167.10721	16035.4
167.14253	9469.8
169.08618	12320.8
169.10078	4943.0
169.12164	7513.8
171.06606	2703.6
171.10214	19002.0
171.117	23043.1
171.13824	3904.9
173.08095	2989.4
173.09607	4574.8
173.11768	14055.9
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175.09863	3233.2
175.11183	12959.4
175.14908	19499.2
177.09143	4714.2
177.12708	18792.7
177.16299	8669.2
179.10709	10123.1
179.14339	44331.9
181.08565	5398.1
181.10184	3225.2
181.12233	12874.1
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183.10194	5363.1
183.11604	9917.5
183.13721	3880.4
185.08037	5192.4
185.1162	5442.2
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187.11288	4037.2
187.13231	10450.5
187.14931	9244.3
189.11244	3843.8
189.12701	51469.7
189.16426	7749.6
191.10661	7193.2
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191.17931	6081.7
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195.13892	13554.3
197.07994	2469.2
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197.13245	17152.9
197.15083	3637.0
199.07652	2343.0
199.09518	6721.6
199.11118	4803.9
199.14848	7885.0
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201.1469	3282.0
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203.10687	3968.2
203.1286	86217.6
203.14282	5234.6
203.17853	5238.4
205.12375	4527.6
205.15997	5400.0
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207.11964	5077.7
207.13921	85822.4
207.17056	4223.8
209.11613	4677.1
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211.1329	6702.0
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213.1111	4679.3
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217.1217	6903.5
217.14296	4782.9
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219.13869	9965.3
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225.1288	14130.2
225.14633	3257.2
225.18369	13502.6
227.127	3252.1
227.16272	7566.7
231.13763	2907.9
231.1743	3240.2
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233.15411	19668.5
233.1913	4715.2
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235.20744	5697.7
237.18398	4558.5
239.16406	48722.8
239.19957	3680.8
241.14503	3699.6
241.19759	18145.6
243.13953	32587.9
243.16118	3047.2
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249.15059	5259.3
249.18416	7975.5
249.22148	7744.1
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251.20007	7076.5
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255.159	5730.6
257.15408	4982.4
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265.18057	9004.6
265.21744	5359.4
267.1951	3557.1
269.17404	3402.4
273.22415	2799.4
275.1626	15889.9
275.1926	2433.7
277.19125	3407.3
277.21735	172584.7
279.16299	4579.8
279.2338	6838.9
281.21399	6746.8
283.19269	3790.3
291.19754	4586.5
291.23035	61263.8
293.17273	36670.0
293.24939	3338.2
295.22687	7458.2
297.24374	2973.6
305.24814	4762.8
307.18991	4301.5
307.26144	3284.5
309.24292	111802.4
313.28021	2640.9
315.23038	6832.1
323.19885	2990.1
323.259	80501.4
325.20081	14926.3
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333.24362	8934.7
339.26794	2613.3
343.22656	7282.4
343.26276	3900.8
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357.27591	16792.5
361.2356	7787.8
361.27466	2967.7
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365.26794	3098.1
375.24905	5278.1
375.29138	49367.5
389.30597	4734.6
393.25916	16614.1
393.30777	2791.1
407.32031	13858.6
411.27423	3022.3
425.2782	4985.0
425.33798	12387.1
439.34503	4914.1
457.29608	3224.9
474.12936	5398.5
474.33014	17952.9
474.42331	7753.4
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IB7
PEPMASS=474.342993
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 39.0325) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IB7
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IB7
SCANS=2478
ADDUCT=[M+H]+
EXACTMASS=473.335693411891
FORMULA=N/A
SPLASH=splash10-057j-4921000000-9090edcd9dd7de7cd68d
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
53.00252	3009.9
53.03878	2225.9
53.17388	1759.4
53.35125	1699.9
53.44971	2096.9
55.01807	4835.8
55.05449	38910.3
57.03376	9278.3
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59.04937	6958.3
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60.08068	2187.9
64.75403	2162.8
67.0542	44009.7
69.0337	12415.2
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70.88864	1804.5
71.04914	43143.7
71.08556	27878.9
73.06471	6022.0
74.61695	1979.9
75.0444	2576.1
79.05439	20178.0
80.52369	2043.2
81.03345	10051.0
81.06998	83086.0
81.07487	4548.4
82.07359	4385.8
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83.08581	62099.0
84.04462	1804.5
85.02888	12280.7
85.06464	17040.7
85.07655	2722.3
85.10109	27328.3
85.31152	2168.2
86.56686	1941.0
87.04406	8152.4
87.09184	3397.1
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91.05406	17278.6
93.07006	40214.4
94.86822	1818.3
95.04906	22116.1
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95.09213	4690.9
96.08952	3776.8
97.06554	43610.2
97.10178	81054.8
99.04482	33152.6
99.08034	48645.4
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101.06023	24345.1
103.03952	2681.8
105.07023	25121.8
107.04922	7439.6
107.08598	49482.1
109.06512	28993.2
109.10184	71323.0
110.07148	2824.8
110.10545	4523.3
111.0441	15646.3
111.08061	38114.9
111.11717	13573.1
112.08704	3539.4
112.12082	2738.0
113.06021	33371.5
113.08883	1570.2
113.09672	59503.8
114.10294	3599.1
115.02187	2497.7
115.03912	16568.8
115.07561	17232.2
115.11202	5032.8
117.05414	5179.4
117.06976	8276.0
119.08527	35089.8
121.06463	10933.9
121.1013	60384.0
122.10378	3401.2
123.04351	6527.6
123.08096	50276.2
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124.12128	3868.5
125.05945	15047.1
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125.09633	101182.7
125.13223	2942.0
127.03929	4161.9
127.0748	12951.3
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129.05423	5829.0
129.06953	4511.3
129.09158	12515.3
129.12798	5891.7
131.07062	21754.9
131.08597	14374.8
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133.06447	7128.4
133.10103	29509.7
134.10434	2509.9
135.08061	16485.2
135.11613	42553.1
137.05885	8883.7
137.09538	30078.9
137.13193	20935.1
139.07503	20181.4
139.11206	28483.0
141.05472	11289.8
141.09081	22013.5
141.12605	4944.2
142.12233	27159.7
143.07063	11890.2
143.08676	4615.6
143.10625	8837.8
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147.07968	12598.9
147.11711	48313.8
149.05904	4442.8
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149.13318	30232.5
151.07544	11995.3
151.11186	33799.3
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153.0547	5491.5
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153.12634	10377.4
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157.08752	13118.0
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159.06573	5783.5
159.08096	4855.1
159.1019	24381.5
159.11713	16005.8
161.09566	11030.2
161.13321	33795.4
162.13536	2815.9
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165.09132	9375.6
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169.08646	20352.1
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171.06627	10563.2
171.1022	8668.4
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173.08102	9813.2
173.09398	3264.3
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253.17949	5016.0
257.15417	3442.5
259.2048	16922.9
261.14688	21208.7
261.22333	5566.7
263.16452	2850.1
263.23743	3792.8
265.18066	6754.6
267.19522	2561.2
267.23251	3692.9
269.24957	4009.7
275.16238	8732.2
277.18262	4835.9
277.21741	160197.0
279.23434	21570.2
283.22897	7406.5
288.78513	2340.5
291.2308	16730.1
293.17355	17546.5
293.24951	7079.7
295.22699	6908.8
305.24826	2926.6
307.19003	3989.9
307.2309	2042.9
307.26166	30465.1
309.24316	107051.5
309.2742	2256.7
311.2598	5458.5
315.23047	4776.9
323.25958	4721.6
325.20352	6741.7
329.23499	7654.2
329.28598	3380.1
333.24374	5570.1
333.27838	3402.9
343.22668	8007.4
347.255	3662.6
347.29184	9499.6
357.27615	7094.3
361.23572	7185.7
365.26807	2702.8
375.2561	3689.2
375.29059	24010.5
393.25613	7543.6
393.30408	14164.0
407.31555	7694.6
411.27438	3179.8
414.29755	3161.0
425.27835	3069.7
425.32828	6615.1
428.57526	2335.3
439.33646	2849.8
442.30399	4437.6
474.32327	14171.4
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IB8
PEPMASS=474.343086
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 39.0326; sirius atomic difference: -5C, 1H, 7N) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IB8
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IB8
SCANS=2479
ADDUCT=[M+H]+
EXACTMASS=473.33578569093504
FORMULA=N/A
SPLASH=splash10-055e-3921000000-32fccc55da3583593a8f
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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55.01806	4235.0
55.05442	21642.4
57.03376	6784.7
57.07011	19271.2
59.04936	6675.0
59.06055	5456.3
67.0542	28857.8
69.0336	6653.6
69.07012	38623.9
71.04918	17826.0
71.08556	29835.1
73.0647	5623.6
75.0444	2125.2
79.05444	13965.0
79.43799	1795.8
81.03401	5069.5
81.06998	59968.6
81.07485	4003.4
82.07358	2542.3
83.04911	11411.0
83.0858	44005.5
84.04461	7747.5
85.02892	5778.4
85.06529	14096.5
85.10116	10655.0
87.04405	7957.1
87.09184	3837.0
88.03935	2375.7
89.0598	2513.2
91.05457	11890.3
91.7971	3990.2
93.07006	32651.2
95.04962	13694.9
95.0859	61135.6
96.08951	4400.6
97.02927	2151.6
97.06552	34013.3
97.10181	30209.8
99.04477	26361.2
99.08034	45999.5
101.06032	20212.7
102.05541	2772.8
103.03951	2431.4
105.07024	15761.2
107.05026	3414.9
107.08594	39556.0
109.06513	20365.6
109.1017	62581.4
110.10544	3935.1
111.04408	17621.1
111.08072	27891.6
111.11716	9698.9
112.08703	3309.3
113.06023	18822.8
113.09672	15331.8
115.03941	8335.0
115.07599	17026.3
115.11201	8729.9
116.07046	2433.8
117.00368	2043.5
117.05533	3103.7
117.06975	4980.2
119.08523	24018.1
120.08884	3070.4
121.06479	10395.8
121.10132	46454.2
122.10504	2771.0
123.04221	5714.9
123.08107	36866.9
123.11716	33459.7
124.12126	2414.0
125.05919	16100.7
125.09621	33880.4
125.13222	4727.2
126.09109	6882.5
126.10049	3025.0
127.03928	2854.1
127.0759	14331.5
127.11118	9700.1
129.05421	8985.3
129.06952	2056.3
129.09178	6588.6
131.07048	6780.5
131.086	9778.7
133.06445	4226.5
133.10081	24850.6
135.01048	3652.4
135.08017	15762.6
135.1162	31973.5
137.00711	5471.9
137.05884	7337.1
137.09547	31431.1
137.13162	13475.2
138.03822	4590.1
139.0748	22317.4
139.11194	13127.9
139.14796	2488.8
141.0545	5198.4
141.09129	16346.9
141.12762	5124.0
143.07021	21212.3
143.08513	6347.7
143.10623	6309.5
144.06589	41142.3
145.06847	5679.3
145.0867	2350.0
145.10162	12188.4
146.06976	5262.8
147.08148	8417.3
147.11678	27961.2
148.12083	2385.8
149.05902	2259.1
149.09683	14833.3
149.13298	18090.5
151.07489	8034.7
151.11203	23373.8
151.14844	9825.6
153.05453	10720.4
153.09094	19588.3
153.12656	8745.4
155.07033	9478.5
155.10631	14342.9
157.08617	14117.2
157.09923	3751.0
157.12166	3480.2
159.08095	5322.2
159.10188	2798.8
159.11711	11888.9
161.0965	10927.6
161.13347	26299.4
163.07553	3421.3
163.11099	17343.5
163.14886	13103.2
165.09106	10213.1
165.12753	17509.5
165.16377	3936.2
167.07086	3884.0
167.10774	8979.2
167.14258	4988.7
169.08629	14374.4
169.12123	10062.1
171.0661	5181.0
171.10219	8471.9
171.11705	6911.1
173.09612	3202.1
173.11772	7794.3
173.13286	8692.2
174.08328	2485.0
175.11188	6469.8
175.14903	13076.3
176.03629	9175.9
177.04007	8093.6
177.09148	5697.3
177.11385	2342.0
177.12726	9360.5
177.16304	5761.0
178.03305	16620.9
179.10707	10308.5
179.14368	15406.0
179.17992	2958.2
180.04764	3709.0
181.08569	4258.8
181.1227	7438.6
181.15738	4585.1
183.10199	4896.4
183.11609	3958.7
183.13725	5067.4
185.08041	4554.4
185.11626	3017.1
185.13298	4796.3
187.11293	2943.4
187.13235	9105.7
187.14693	4676.1
189.11249	4407.2
189.12729	9709.5
189.16431	6015.5
191.10666	4878.8
191.14426	2751.8
191.17937	3768.7
193.12244	7721.3
193.15808	5356.7
195.10037	7254.7
195.13658	5542.5
197.11674	4492.7
197.13251	3673.9
197.1535	4428.5
199.09523	4558.5
199.13255	3575.4
199.14854	3865.4
201.12801	4983.2
201.14966	6095.5
203.10966	4304.7
203.12889	18483.0
203.14287	4560.6
203.17857	3072.5
205.15724	3925.8
205.19348	4064.5
207.13976	11221.5
209.1162	3557.6
209.15349	5761.4
211.13297	5291.1
211.16789	2874.8
213.11115	3724.8
213.12886	3035.9
215.10855	3061.4
215.14447	5728.2
215.1804	3741.2
217.1248	3065.7
217.16122	2945.0
217.1949	11111.4
219.13875	4651.6
221.11845	3288.6
221.15277	8363.2
222.04147	4835.2
223.04294	4938.3
223.1346	2420.9
223.16939	3863.9
224.04483	3060.2
225.1496	2652.7
227.12706	3227.1
227.16278	2454.9
231.1377	2415.7
231.17436	3123.4
231.21104	4421.4
233.15421	4816.0
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235.16986	4899.8
235.20784	11854.5
236.0538	11476.3
237.05946	14704.7
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237.18404	4385.6
238.05954	10448.7
239.16455	9150.7
241.14156	3390.2
241.19484	8283.9
243.13965	9257.7
247.17036	2474.4
249.14693	4042.5
249.18484	11515.2
249.21782	2397.1
251.16238	4150.5
251.20013	5085.2
253.18329	5127.6
255.15906	4829.0
259.20462	14060.3
261.14722	5490.3
261.2233	3733.5
263.20093	2532.5
263.2374	4404.6
265.2175	3389.7
267.19519	5533.2
267.23248	2678.5
269.17413	2895.3
275.16235	4212.5
275.20145	3020.7
277.18695	1783.5
277.21747	58397.2
279.22946	3814.7
281.21405	4976.8
291.20233	3693.8
291.23074	21062.8
293.17328	8232.3
295.22696	4772.2
309.24332	44069.6
311.18683	3290.0
315.23044	6007.7
323.25845	23003.0
329.28595	4685.5
333.24371	5660.8
339.26212	2637.4
343.22665	6040.2
347.25497	6140.5
347.29794	8554.7
357.28253	8818.7
361.23569	7625.4
361.27478	4459.1
361.31384	2711.8
365.26804	3552.2
375.25604	3318.3
375.29053	19358.9
382.22678	2547.3
389.30606	4442.5
393.26077	10224.3
407.31549	7319.4
410.23196	2387.6
411.26645	2607.7
425.28662	5836.6
441.24695	4481.0
442.24872	55930.8
474.27643	7423.0
474.33524	19962.2
474.42343	4184.8
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IB9
PEPMASS=474.379128
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 39.0686; sirius atomic difference: 9H, 1N, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IB9
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IB9
SCANS=2480
ADDUCT=[M+H]+
EXACTMASS=473.371828215496
FORMULA=N/A
SPLASH=splash10-0a5a-3901000000-b10f4fa729729d8b6def
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
79.05449	6816.0
81.07016	26186.9
83.04926	4390.8
83.0858	14331.5
85.0649	10993.7
85.10127	6522.4
87.04411	2609.9
89.05965	2556.7
91.05434	5214.9
91.89256	3125.3
93.07005	12471.6
95.04916	33861.9
95.08556	30320.8
97.06471	7165.7
97.10124	11246.2
99.04414	6369.8
99.08067	5755.8
99.42689	1851.7
101.05962	7656.4
101.07089	3141.7
105.06995	8121.4
107.04841	3364.2
107.08546	19728.8
109.06506	19328.6
109.10127	27644.4
111.04427	3662.1
111.08044	6817.8
111.11661	4818.2
113.05978	5206.9
113.09596	3005.5
115.03895	2443.6
115.07548	5021.5
117.0698	3274.8
119.08528	8931.8
121.06479	4605.0
121.10125	16315.8
122.10494	2258.8
123.08044	9159.9
123.1166	13080.7
125.05955	3977.6
125.09616	7492.9
127.07552	9453.1
127.11186	3654.3
129.09122	5164.2
131.08549	6308.1
133.10123	8895.6
135.08055	4233.8
135.11691	13968.2
137.05992	3799.1
137.09613	8722.5
137.13252	5391.4
139.11209	5674.4
141.09085	2359.7
143.07007	2445.9
143.08568	3050.2
144.06548	16330.2
145.10123	6749.6
147.08057	2728.7
147.11673	7834.3
149.05937	2872.6
149.09653	6079.2
149.13263	12169.9
151.07483	4209.5
151.11201	9686.3
151.14807	2745.9
153.09102	5661.3
153.12732	5158.7
155.07002	3921.2
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157.08604	2383.9
157.10149	3736.9
159.11697	6007.4
161.09647	4299.8
161.13223	7304.9
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165.09091	3700.9
165.1275	5657.4
167.10669	4460.3
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169.08577	4225.2
171.10146	2419.8
171.11618	3781.4
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175.11115	2130.7
175.14847	2699.7
177.12723	3741.7
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179.10696	3125.0
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183.10164	4150.7
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185.15349	2267.6
187.14799	2558.5
191.10678	4335.3
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193.12218	4493.6
193.15927	2600.4
195.13695	3073.7
197.11584	2629.1
199.14809	2232.8
201.16452	3543.7
203.14342	2230.1
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207.13774	2411.4
207.17482	2010.0
209.13428	2455.4
209.15347	2283.0
219.17355	2916.8
223.20387	2646.2
231.1387	2948.7
235.16821	2434.8
243.1757	2071.6
247.16873	4061.6
249.18541	2222.5
251.20105	3119.4
263.20056	2671.5
277.21777	2055.4
283.22427	2280.7
291.23123	3346.2
305.24786	4001.2
306.12448	2363.3
319.22672	6667.6
319.2623	3140.8
323.25912	3617.0
329.2489	4049.7
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347.26169	3443.5
347.29431	10651.9
357.27911	7927.7
361.27402	3341.1
362.18854	4130.2
375.28833	16267.0
379.32022	3585.6
393.29944	2635.7
407.31192	6380.1
439.32687	2609.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IBA
PEPMASS=474.379374
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 39.0689; sirius atomic difference: 9H, 1N, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IBA
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IBA
SCANS=2481
ADDUCT=[M+H]+
EXACTMASS=473.372074242511
FORMULA=N/A
SPLASH=splash10-0597-3901000000-ce5be9c43b3eada3be86
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
77.80856	1826.9
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111.04369	2484.4
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121.10137	7267.5
123.08053	5455.7
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137.09619	3421.6
137.13272	3083.8
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157.12329	3302.1
159.11732	5322.1
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163.11223	2371.9
163.14816	3908.6
165.09142	2039.2
165.12659	1907.1
167.10728	2451.5
167.14294	3316.9
173.13284	3286.1
175.1489	2869.0
177.12778	3948.6
177.1644	2071.4
179.10709	3666.0
185.13243	2029.2
191.14458	2804.6
193.15935	2082.6
251.20157	2906.8
261.18246	2092.5
263.20236	3421.5
291.23135	2129.4
301.289	2139.7
319.22977	3869.3
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333.24289	2285.5
347.25726	2918.6
347.29657	5136.1
365.30688	2749.4
375.28781	6284.7
379.32083	3486.3
407.31433	2714.3
438.84021	2139.6
474.34164	2359.6
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IBB
PEPMASS=474.735229
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 39.4247) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IBB
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IBB
SCANS=2482
ADDUCT=[M+H]+
EXACTMASS=473.727929492188
FORMULA=N/A
SPLASH=splash10-07vi-0012922000-b0f5053f3bd8b7d7f5df
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
133.24472	6.3
136.01855	62.8
136.9882	21.1
139.04102	27.1
140.06839	11.4
141.0466	81.4
143.30392	14.2
143.96628	3.5
145.18343	3.2
146.16634	26.3
147.0985	89.0
148.80934	25.1
151.85406	14.6
152.47064	8.2
153.09619	16.5
154.06067	4.2
155.08861	15.0
156.1461	7.8
157.05176	32.1
158.10318	88.6
159.09279	53.9
161.08398	16.8
164.28496	13.7
165.16757	17.6
166.06926	118.9
167.12955	23.9
168.24232	19.7
169.07962	93.7
170.18826	22.6
171.13498	51.7
172.4442	22.7
173.16852	11.3
175.13654	389.4
176.20651	72.1
177.16385	10.2
178.11575	34.5
179.23723	12.8
180.10043	3.1
181.23962	37.0
182.37602	49.1
183.19783	87.4
185.16632	80.8
186.13972	55.1
187.15277	90.8
188.05222	11.5
189.15042	45.7
190.02393	5.3
191.28287	11.6
192.19017	59.0
193.14737	40.2
195.18262	55.6
196.21564	42.7
197.2308	119.0
198.23257	114.9
199.16861	101.6
200.37619	77.3
201.13683	107.4
202.35254	16.1
203.21552	19.7
204.16251	62.6
205.18622	22.0
207.22606	36.2
208.20618	59.5
209.14832	12.4
210.12845	49.2
211.19096	61.8
212.3372	41.8
213.28027	64.7
214.61749	104.3
215.2205	96.7
216.32278	78.6
217.07312	15.9
218.20399	80.9
219.20139	59.4
220.19629	27.8
221.27361	60.6
222.36191	21.2
223.34979	48.8
225.20966	97.3
226.19034	56.6
227.22781	62.6
228.21707	49.8
229.25423	75.8
230.09702	432.0
231.22041	132.9
232.44931	79.6
233.1709	140.6
234.14281	86.2
235.19856	54.3
236.20886	5.3
237.2043	20.9
238.5712	82.7
239.49432	35.1
240.22972	60.4
241.16437	21.6
242.29306	114.6
243.25012	154.8
244.31874	51.6
245.45067	68.2
246.28806	173.2
247.11279	62.3
248.24445	22.7
249.11938	60.5
250.13791	61.1
251.12234	94.7
253.16522	73.4
254.16934	46.5
255.2164	64.8
256.32214	91.6
257.18231	316.2
258.06235	139.2
259.20999	58.8
260.27383	127.4
261.18768	126.4
262.2236	76.1
263.19022	36.2
264.33826	69.8
265.18268	83.5
266.33792	50.1
267.2876	8.7
268.224	30.1
269.5733	44.6
270.2218	81.4
271.21289	327.1
272.2757	197.2
273.26984	63.5
274.19031	612.9
275.23456	117.8
276.36188	79.3
277.2702	32.7
278.13889	63.4
279.16388	33.4
280.23193	84.8
281.21832	67.7
282.20178	241.3
283.15274	1139.5
284.20554	209.9
285.98145	366.3
287.26871	129.9
288.26529	212.6
289.3085	162.4
290.05569	111.0
291.10739	42.6
292.21985	127.3
293.24377	70.0
294.10086	64.4
295.22189	101.1
296.22534	64.0
297.0798	47.1
298.2254	80.2
299.19382	138.7
300.20071	75.0
301.31543	105.4
302.4472	193.3
303.32547	47.3
304.28	82.1
305.36081	46.6
306.18149	47.9
307.00824	70.6
308.09106	73.0
309.10449	52.0
310.10281	188.0
311.15161	758.3
312.18851	196.4
313.40356	107.5
314.33807	92.0
315.30344	76.6
316.35507	100.1
317.36658	102.0
318.39664	91.1
319.34476	165.5
320.36713	23.9
321.47946	114.7
322.26947	62.9
323.5433	190.5
324.52103	121.0
325.45676	94.1
326.15292	389.4
327.2449	317.5
328.25723	131.4
329.27911	240.5
330.31082	71.2
331.19006	111.3
332.03546	54.4
333.16806	115.3
334.31345	119.5
335.99417	275.2
336.9747	46.9
338.1731	151.4
339.17114	43.2
340.28339	141.4
341.12848	139.9
342.28918	227.3
343.36057	1477.8
344.32565	376.0
345.33197	178.4
346.29935	245.2
347.29312	168.9
348.29785	183.6
349.51688	63.7
350.50204	56.0
351.25439	72.2
352.42828	81.6
353.31714	134.1
354.3772	142.7
355.19992	89.6
356.19141	111.2
357.3226	81.4
358.49457	325.4
359.17258	291.4
360.19299	494.8
361.26166	307.2
362.20718	66.0
363.22168	118.9
364.1998	170.9
365.01224	278.5
366.10583	156.1
367.12152	159.9
367.9227	417.8
369.23392	282.0
370.33771	112.2
371.06528	109.3
372.21796	232.5
373.22232	369.2
374.38248	336.0
375.76862	783.8
377.23398	410.7
378.15677	157.5
378.79739	72.7
380.45847	295.2
381.19345	282.6
382.00021	168.4
382.8855	259.1
384.05453	362.9
385.12488	188.7
386.44989	409.9
387.90591	473.0
388.98721	384.9
389.9491	294.7
391.0585	527.4
392.17203	306.4
393.26837	66.3
394.05353	142.9
395.17847	264.2
396.01041	308.2
397.08325	369.7
398.38513	206.8
399.68521	290.9
400.49692	265.0
401.31454	344.7
402.48776	284.4
403.46161	181.9
404.47522	163.8
405.3035	180.2
406.23068	194.5
407.26672	254.1
408.24432	225.5
409.48587	511.8
410.52304	334.8
411.54114	343.8
412.28488	527.0
413.57251	304.4
414.30603	192.2
415.26938	180.3
416.44568	541.2
417.43292	396.5
418.40387	852.0
419.65179	280.9
420.47171	227.9
421.24973	281.6
422.129	263.1
422.90314	259.6
423.98349	342.8
425.03445	276.9
425.95676	400.7
427.01254	224.6
428.06549	552.9
428.98538	607.4
430.05942	716.3
431.06009	651.1
432.07315	476.9
433.37051	361.0
434.61002	313.0
435.47784	512.6
436.54053	328.6
437.58658	581.9
438.44019	2492.9
439.44855	1147.7
440.30646	421.1
441.38776	648.6
442.51395	611.4
443.59448	537.9
444.84888	686.3
445.97293	712.1
446.9845	545.2
447.83209	136.7
448.44131	594.0
449.86649	810.6
451.06128	787.8
452.00366	1401.9
453.06894	929.1
454.53961	605.0
456.02591	2941.8
456.76688	1298.9
457.3855	2349.9
458.4697	1728.5
459.59253	1501.0
460.4978	1562.6
461.40283	987.0
462.27979	1888.1
463.31711	1549.8
464.63797	5575.4
465.51147	8145.4
466.4024	3649.9
467.42236	1762.3
468.16	1705.3
469.02228	180.9
470.75003	26.9
474.39847	374.5
475.46753	78.4
476.14996	32.7
478.67462	43.0
480.08426	145.2
480.76706	66.6
481.53821	14.3
482.32663	9.7
483.58572	87.0
484.6142	122.9
485.42514	216.2
486.45303	100.1
487.50262	194.2
488.60162	212.5
489.54141	303.4
490.38953	90.7
491.37253	90.1
492.39084	233.2
493.58008	258.1
494.37936	63.5
495.38751	45.0
496.60635	195.9
498.01624	179.6
498.95471	153.7
500.16223	217.1
501.07095	169.2
501.91901	184.3
502.63553	53.0
503.27359	183.4
504.41821	168.2
505.11163	190.5
506.51202	384.2
507.43719	128.8
508.37808	295.5
509.30743	387.7
510.32858	113.8
511.27203	196.1
512.22601	223.8
513.68634	228.9
514.50793	41.0
515.40405	149.9
516.35632	278.7
517.64124	117.2
518.36389	297.6
519.35864	209.4
520.68707	302.2
521.59033	225.8
522.43433	329.9
523.50848	244.2
524.49554	71.0
525.5058	199.3
526.79211	408.8
527.61755	72.4
528.67035	387.5
529.38892	124.6
530.52112	163.1
531.51526	122.7
532.45941	183.3
533.28809	150.5
534.30707	189.3
535.46362	72.7
536.36652	242.8
537.42401	201.3
538.41681	130.0
540.31854	473.1
541.11523	276.2
542.11108	120.3
543.07599	76.7
544.08966	106.6
545.2002	218.0
546.19458	71.6
547.06848	72.1
547.70837	53.4
548.61694	201.0
549.33954	301.7
550.54572	376.6
551.53076	175.1
552.49597	203.9
553.40735	174.1
554.284	135.2
555.21503	185.9
556.48431	279.7
557.61945	27.5
558.53741	199.7
559.65887	149.4
560.52332	305.0
561.38159	53.1
562.39398	175.6
563.44299	77.4
564.49866	211.5
565.39789	202.8
566.47198	223.7
567.44769	152.8
568.48712	124.5
569.48126	106.0
570.32617	52.0
571.19568	19.8
572.32214	60.5
573.26398	112.4
574.20654	64.6
575.3017	88.7
576.33038	572.4
577.5022	217.2
578.37531	138.8
579.27063	221.9
580.26288	134.8
581.18695	182.9
582.38068	225.7
583.57361	53.8
584.4873	88.4
585.59747	75.9
586.51422	46.3
587.685	185.9
588.61554	191.3
589.66699	174.1
590.61829	180.7
591.64868	51.3
592.51886	60.1
593.40894	104.5
594.55139	154.3
595.44043	172.6
596.63055	242.7
597.60785	191.8
598.74573	81.9
600.0047	145.6
601.14832	41.3
602.24841	96.3
603.54584	226.9
604.67657	180.1
605.79309	220.1
606.98804	112.2
608.28949	142.6
609.25049	195.3
610.10333	65.3
611.27264	78.4
612.54779	110.5
613.55359	111.1
614.62061	113.1
615.68311	14.7
616.31244	45.6
617.64362	131.8
618.38409	283.7
619.46338	209.1
620.47144	114.7
621.5578	75.8
622.66699	74.3
623.41461	168.4
624.7146	194.5
625.58759	51.9
626.763	121.9
628.16235	147.9
629.36377	127.8
630.40717	196.2
631.58832	202.4
632.49884	57.4
633.4762	49.7
634.75592	75.3
635.42212	42.0
636.62701	64.0
637.50183	202.8
638.36884	2177.8
639.40332	753.7
640.34399	138.2
641.30176	35.2
642.40546	99.2
643.61786	16.0
644.83008	166.1
645.52356	142.0
646.36731	193.1
647.56293	82.3
648.51526	33.1
649.35297	52.1
650.53607	116.7
651.49261	89.2
652.73718	112.8
653.39746	114.0
654.34027	177.0
655.20093	52.9
655.83209	24.9
656.65997	160.6
657.62158	83.5
658.49329	37.4
659.75342	118.4
660.74921	43.0
661.48187	136.1
662.66791	96.1
663.5813	89.9
664.42834	271.3
665.625	214.2
666.66333	58.5
667.94824	109.4
668.66797	44.8
669.62012	29.9
670.5061	73.3
671.43091	230.4
672.53345	140.7
673.37695	313.6
674.59668	209.1
675.461	1520.8
676.43713	544.3
677.47729	31.3
678.62457	68.8
679.51532	30.4
680.20172	56.7
681.58167	8.5
682.38727	56.6
683.46301	79.6
684.53296	94.1
685.35468	328.3
686.43829	164.4
687.46405	54.3
688.41638	74.0
689.57867	128.9
690.42017	45.8
691.50494	35.2
692.6524	58.7
693.62854	38.0
694.48322	61.4
695.50043	10.9
696.52234	53.6
697.58148	29.7
698.56512	53.7
699.56927	74.1
700.43555	115.1
701.62402	83.2
702.5238	50.9
703.43768	83.5
704.4295	109.6
705.39105	29.4
707.49072	42.2
708.63416	73.2
709.51202	30.8
710.69037	50.0
712.32794	87.8
713.25385	37.3
714.70361	21.1
715.45831	71.3
716.52863	154.9
717.42755	607.6
718.55682	315.7
719.52661	133.1
720.55066	135.0
721.50897	66.5
722.56274	94.3
723.48749	101.9
724.64087	76.3
726.10095	13.0
726.82178	12.1
727.52563	10.0
728.47876	35.5
729.49866	30.8
730.60254	64.6
731.44739	28.4
732.30695	30.6
733.48993	74.6
734.49286	605.5
735.40753	281.6
736.54736	83.5
737.43689	65.0
738.51349	48.3
739.50787	42.4
740.42242	33.9
741.73297	12.9
743.53882	23.9
744.51575	11.7
745.51056	29.7
746.33807	32.7
747.41827	90.7
748.34711	31.2
749.4873	85.2
750.50537	14.7
751.53522	21.6
752.51129	138.6
753.47406	135.6
754.46216	47.4
755.66174	3.0
756.49756	58.8
757.47473	93.0
758.52216	29.7
759.46906	46.9
760.37775	18.8
761.53229	61.2
762.76385	80.9
763.59973	92.0
764.46301	54.0
765.49561	52.9
766.35059	52.7
767.48828	31.0
768.51178	8.9
769.18555	4.6
770.53796	82.2
771.40558	41.5
772.4715	78.1
773.46448	23.4
774.51099	100.0
775.53522	74.2
776.52246	57.7
777.72491	96.9
778.53033	415.5
779.58887	167.2
780.56323	62.1
781.54755	15.3
782.46936	93.2
783.44958	137.9
784.55475	59.9
785.57562	68.3
787.25201	30.7
788.46729	39.3
789.55902	44.1
790.69501	64.6
791.51129	38.0
792.5567	59.8
793.50873	33.8
794.50586	66.4
796.49689	32.2
798.56946	32.4
799.88806	53.8
800.58997	48.0
801.59613	418.9
802.54779	193.3
803.44202	61.8
804.50616	14.4
805.59601	20.0
806.54767	35.4
807.53864	25.8
808.84277	32.9
809.62372	60.6
810.55212	76.0
811.65686	67.6
812.53857	71.3
814.55969	6.2
815.59167	9.2
816.58429	56.6
817.38751	5.0
818.46729	48.7
819.4798	49.8
820.54352	90.1
821.53223	50.4
822.89819	30.6
823.70599	6.8
826.61859	16.3
828.13367	34.2
829.66876	10.4
830.3313	29.7
831.50989	23.7
832.4729	20.3
833.59564	45.7
834.68768	121.7
835.40808	302.5
836.62787	143.1
837.47601	33.9
840.76624	5.2
841.56726	29.2
843.40314	19.2
844.75226	2.9
845.51172	12.7
846.60443	44.9
848.67108	19.8
849.57928	45.5
850.77142	28.0
851.66364	47.7
852.55292	31.4
853.50128	8.3
856.81989	14.0
858.65973	18.7
860.52539	23.8
861.61182	5.4
862.505	17.4
864.60175	24.8
868.09204	20.9
869.25238	46.2
871.20673	11.5
873.18896	5.8
874.19666	25.5
874.93488	17.3
875.61688	27.2
876.53717	3.3
878.47589	11.4
879.6944	75.2
884.47034	2.9
886.52411	14.4
887.57062	19.0
889.33673	9.5
890.26245	10.1
893.68683	11.0
906.96552	26.2
908.82336	3.5
917.54987	8.0
925.46283	33.5
926.59576	83.3
927.62286	76.9
945.5639	4.5
959.68091	2.4
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IBC
PEPMASS=475.235107
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 39.9246) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IBC
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IBC
SCANS=2483
ADDUCT=[M+H]+
EXACTMASS=474.227807421875
FORMULA=N/A
SPLASH=splash10-0aor-0002920000-7f9ba366bb596c2c010e
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
132.11263	3.7
134.13708	4.1
136.12183	4.5
140.10048	33.9
141.13531	12.9
146.11211	4.4
148.15675	25.4
153.12952	14.1
154.23831	4.0
159.35092	7.3
162.15701	11.1
166.03494	5.8
169.29779	9.5
171.2388	8.7
172.02322	3.3
174.21585	5.0
175.22601	72.9
177.17661	5.8
180.10516	7.3
181.13295	21.6
183.32742	6.8
184.17023	10.6
185.31586	15.2
186.12013	17.2
187.22867	24.5
188.13007	4.4
189.1705	10.8
190.36172	6.8
191.10391	3.5
192.0081	2.5
193.31589	6.5
197.13489	15.9
201.23956	52.0
205.15561	5.9
209.15144	3.8
211.19121	27.1
212.24109	11.1
213.3166	17.4
214.26025	7.6
215.20404	10.8
217.29166	8.8
218.11467	8.1
219.10425	5.8
221.21811	21.2
222.34967	14.4
226.08742	5.7
227.18735	27.6
228.08685	7.4
229.28177	12.8
232.19382	6.8
233.20605	29.9
234.13945	7.8
235.16568	23.8
236.36748	4.8
237.32303	11.3
239.19046	40.0
243.24806	19.2
244.1938	40.0
245.26773	6.4
246.21771	13.2
247.15701	22.3
249.8981	14.7
251.18896	5.6
252.01453	2.8
253.35794	4.4
254.1474	5.1
255.18503	13.0
256.90546	5.9
259.4306	25.2
260.40842	26.3
262.2457	6.3
263.08466	16.6
265.2276	24.3
268.20349	13.0
271.32306	25.9
272.11606	5.5
273.05045	37.1
275.21875	49.0
277.22589	16.3
278.8989	6.2
280.21677	3.7
280.97128	33.3
282.27527	9.9
286.66635	22.2
287.44852	4.3
288.20001	4.9
289.37131	29.6
290.13785	5.6
291.18359	41.1
292.16605	18.7
293.11279	9.6
294.32037	1.8
295.16949	13.1
296.25977	18.7
297.0972	19.0
298.26083	6.6
299.37622	39.1
300.15067	29.1
301.18231	13.9
302.14856	30.3
303.3027	48.6
304.21381	30.3
305.1416	29.8
306.49332	12.4
307.16171	7.1
308.21179	10.2
309.22903	42.8
310.16675	9.9
312.42224	49.0
313.24033	5.2
315.05554	69.3
315.83456	32.8
317.16693	14.7
319.36819	34.9
320.26691	29.0
321.27371	16.1
322.40433	23.9
324.40613	22.6
325.26114	15.3
327.30521	10.2
328.14456	5.6
329.28772	43.2
330.15884	16.0
331.15097	56.8
333.26102	36.4
334.35349	32.8
335.1532	10.4
335.9314	18.7
337.34521	60.4
338.1763	11.3
339.39517	27.6
340.56149	39.8
341.29169	12.1
342.27698	40.1
343.06259	13.6
345.41922	22.1
346.20032	11.6
347.28937	60.9
348.20325	70.2
349.33408	95.9
350.19382	3.3
350.85837	36.2
354.20651	37.9
355.08536	54.3
356.0289	39.0
357.05099	7.9
358.34909	24.1
359.23874	33.5
360.52667	31.9
361.29337	16.0
362.44373	47.5
363.65192	10.3
364.2666	5.5
365.30945	3.3
366.38535	42.5
367.1871	6.3
367.94247	4.7
369.13251	38.7
370.14633	45.6
371.23508	54.5
371.87286	7.8
372.47934	37.9
373.32898	55.0
374.19003	5.5
376.04456	51.8
376.80896	82.3
378.39618	5.0
379.27377	62.8
380.59698	99.1
381.61301	47.4
382.69287	44.6
383.45636	3.1
384.67822	28.1
385.38458	54.6
386.38129	91.4
387.32742	26.1
388.11404	51.2
389.14313	75.0
389.84442	38.2
391.25766	56.4
392.52988	56.1
393.65021	58.1
394.34384	4.5
395.29913	49.1
396.29321	43.8
397.04895	33.5
397.95721	38.6
399.19876	21.1
400.98212	72.9
401.81305	165.7
402.71042	29.3
403.31149	54.1
404.27148	108.4
405.25739	114.9
406.48016	66.5
408.11328	20.0
409.99744	29.8
411.11981	62.2
411.97031	56.1
413.11804	79.5
413.93253	29.1
415.06094	166.5
415.7749	13.3
416.39932	98.3
417.38	116.5
418.87299	143.3
419.89151	96.8
420.86047	36.3
421.46573	40.4
422.46124	88.2
425.479	53.2
426.56155	96.9
427.34091	13.6
428.35818	27.8
429.11694	89.6
429.96472	223.3
431.31082	273.2
432.43365	149.5
433.28299	140.3
434.15402	109.5
434.82684	40.5
435.49133	65.0
436.54031	27.9
438.08569	84.4
439.27383	209.4
440.20343	62.1
441.73016	36.2
442.944	52.0
443.8324	166.5
444.94354	173.0
446.34213	147.9
447.67175	82.4
448.54703	136.4
449.26147	52.9
450.534	45.9
452.16583	82.7
453.49634	116.3
454.61609	94.8
455.71436	140.2
456.6709	860.0
457.48923	1412.2
458.58621	604.5
459.71155	286.4
460.612	112.0
461.45737	30.5
462.48642	166.3
463.19287	176.7
463.93002	237.7
464.59967	96.0
465.51355	916.5
466.17218	700.1
467.14456	878.5
468.21597	303.4
469.03473	190.4
470.06232	80.3
471.97351	8.3
474.88831	110.4
475.92535	45.4
484.50186	67.8
488.35544	18.1
489.03293	27.9
490.151	175.4
491.67871	32.8
493.38373	190.0
494.53143	140.7
496.18549	210.5
497.14651	10.7
498.56174	48.4
499.65912	51.2
500.95111	69.8
503.51279	25.6
504.19516	58.6
505.56369	3.8
508.22842	51.5
509.52747	45.0
510.73624	118.0
513.53058	100.2
515.49524	3.9
517.4765	45.8
518.51337	87.7
519.92841	48.6
521.09265	129.3
521.83075	193.1
522.58978	8.7
524.22015	34.9
525.07037	29.4
526.41199	27.6
527.47571	146.9
528.34955	25.3
529.67743	53.3
531.323	89.2
534.5708	26.6
535.38336	2.4
537.22919	11.8
538.01508	9.1
539.2804	86.9
540.79456	18.9
543.17279	17.8
544.18304	124.5
545.11292	13.5
545.94586	86.6
547.42468	6.2
548.95087	7.7
552.85339	46.3
553.4707	59.4
556.05664	102.9
556.771	24.9
557.89258	46.7
558.53223	6.6
559.41589	14.7
561.37787	57.2
562.70343	98.0
563.41437	65.5
565.57397	4.2
566.90375	33.4
568.47552	36.6
569.92944	23.1
571.50494	22.2
573.33209	35.6
576.12939	79.0
580.57129	14.6
581.56506	28.2
582.59485	57.2
586.98016	28.2
587.85938	30.8
589.53259	45.3
590.53998	14.3
591.77057	8.2
592.50024	17.6
594.67358	29.0
595.40027	59.1
596.86182	13.5
597.73657	12.9
598.73499	42.0
599.96533	40.9
601.58136	9.0
602.56891	13.4
603.65985	9.3
604.73535	65.0
606.28522	30.4
608.15247	42.1
609.61426	36.6
613.85858	5.8
614.5575	9.7
615.87494	15.3
616.83728	23.4
617.4566	3.5
619.22681	9.0
622.63782	46.6
623.4859	16.5
624.48145	17.0
625.4389	7.3
626.42047	7.8
627.48798	6.4
628.42828	10.3
629.39752	4.2
632.58936	17.0
634.2558	18.7
635.5354	5.9
638.5238	10.7
639.44336	36.4
644.87317	36.5
645.76477	6.4
647.08569	56.9
649.50995	11.9
650.79706	6.2
651.42151	8.7
652.4093	5.2
655.42358	2.4
656.63947	32.4
657.6192	16.1
659.59528	33.4
662.64276	7.6
669.78601	34.3
671.76477	12.8
672.42053	10.5
673.49292	5.5
674.43622	4.1
679.55164	9.4
682.47003	1.9
686.55145	7.0
687.57904	22.8
689.23132	16.5
692.41803	8.0
695.6181	7.8
697.45599	7.2
699.35205	9.5
700.68762	20.5
701.56921	5.8
702.5816	9.3
704.49701	23.1
705.55646	9.8
706.43945	30.9
707.47729	5.7
710.57599	31.7
712.76343	8.5
719.74573	42.2
720.61658	8.5
722.495	13.8
723.67438	19.0
730.90686	11.7
734.41809	24.9
735.5011	7.3
738.5719	2.6
742.00128	7.6
743.45428	5.7
744.80298	16.7
751.59851	8.3
753.39722	10.1
758.76367	9.8
760.68164	15.0
761.8385	7.3
764.53473	9.5
765.79926	14.2
766.47992	6.3
771.62061	7.0
772.92078	38.6
774.69226	10.0
776.68201	5.1
778.50281	9.6
779.70203	2.5
785.62335	19.0
789.65485	8.3
791.43488	19.1
792.61279	5.1
794.14539	13.8
795.63098	30.9
799.12262	12.5
801.51917	4.4
802.50555	9.8
803.68347	7.1
805.59802	4.0
820.62067	17.3
822.57184	40.6
827.5155	9.4
830.27527	9.2
832.75854	8.8
850.91223	27.0
861.75824	5.7
864.51477	9.9
868.52765	7.4
889.67584	6.2
892.17737	13.2
923.55969	16.7
925.79846	6.6
926.88269	8.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IBD
PEPMASS=475.289551
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 39.9791) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IBD
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IBD
SCANS=2484
ADDUCT=[M+H]+
EXACTMASS=474.28225078125
FORMULA=N/A
SPLASH=splash10-014i-0001910000-b0780d0274efab37a027
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
134.08293	12.3
135.08063	11.0
136.20329	16.3
137.12173	7.9
139.07925	17.5
140.18669	7.5
141.06221	32.4
142.09283	60.9
143.14276	46.6
144.18271	3.5
145.1319	15.5
146.17018	39.2
147.17365	93.3
151.19025	14.6
152.14476	27.2
153.12358	19.7
154.24167	20.1
155.15562	52.6
156.12852	22.2
157.19792	84.9
158.13354	121.9
159.04462	77.8
159.85243	21.9
161.03954	8.5
164.11214	16.9
165.1788	112.0
166.21277	58.0
167.1425	64.0
168.25677	66.4
169.19708	35.6
170.34323	75.1
171.17911	57.6
172.2076	41.4
173.16322	140.6
174.3027	47.1
175.11508	691.6
176.2233	132.9
177.04384	18.4
178.00742	3.6
180.14407	17.0
180.97621	24.1
182.11743	28.9
183.21086	48.6
184.17973	67.6
185.19666	152.9
186.26016	71.4
187.1212	80.8
188.17242	97.6
189.14964	71.7
190.33301	171.6
192.00851	75.7
192.8517	10.3
194.27005	8.0
195.18909	89.6
196.3342	41.7
197.25584	69.5
198.26126	138.2
199.20468	59.9
200.26622	205.6
201.12482	111.9
202.17119	45.7
203.19803	30.6
204.1866	31.9
205.15782	20.3
206.21768	70.3
207.24028	44.9
208.21417	53.2
209.15405	54.3
210.21262	67.0
211.17908	142.5
212.09459	112.1
213.19861	141.8
214.23981	90.5
215.12555	120.4
216.2822	118.8
217.19656	104.4
218.25742	96.3
219.12756	61.3
220.16779	176.6
221.02579	71.4
221.75583	30.0
223.13853	93.7
224.47476	36.8
225.14554	55.0
226.15569	85.4
227.30464	86.9
228.19873	210.3
229.14769	109.9
230.18509	434.6
231.31311	81.3
232.21133	85.4
233.19757	132.4
234.28821	44.8
235.20934	32.9
236.20316	20.1
237.43347	51.5
238.16023	9.7
239.29221	113.3
240.1981	83.5
241.03809	65.9
242.25095	94.1
243.19923	144.0
244.23944	173.7
245.2305	142.0
246.26172	190.5
247.25444	73.5
248.31482	328.2
249.26605	92.5
250.23972	59.8
251.28333	101.1
252.23502	16.2
253.19882	47.0
254.22906	150.5
255.28711	99.8
256.39151	114.9
257.26691	221.9
258.28137	418.6
259.28598	133.6
260.22281	186.1
261.15002	177.6
262.24295	371.4
263.27933	153.8
264.34671	164.5
265.23651	65.3
266.2778	111.8
267.19608	46.0
268.20563	108.2
269.22583	95.9
270.23712	111.4
271.42151	160.8
272.2084	414.1
273.22495	158.6
274.28986	152.6
275.16144	941.3
276.13779	147.4
277.28284	82.3
278.20206	70.7
279.56934	75.3
280.24252	111.1
281.30753	134.4
282.21567	167.0
283.29889	188.9
284.21838	130.4
285.38773	100.9
286.2692	115.5
287.2424	48.0
288.21375	71.8
289.23447	310.8
290.30414	183.9
291.36789	131.4
292.32367	172.3
293.28903	98.1
294.39792	81.4
295.20947	130.6
296.10205	53.6
297.07663	109.7
298.37579	55.4
299.45889	106.0
300.23871	212.7
301.37912	1331.9
302.30878	339.7
303.32419	282.9
304.35712	100.3
305.36041	133.7
306.26694	166.2
307.40021	72.8
308.40186	48.4
309.36472	69.5
310.3237	401.5
311.23773	154.9
312.25772	171.5
313.26132	89.4
314.40533	145.7
315.44394	133.8
316.48346	145.3
317.37616	132.9
318.57858	210.6
319.349	157.8
320.30212	143.2
321.22964	32.5
322.15985	232.0
323.2901	75.0
324.11166	57.2
325.03452	163.4
326.20258	240.8
327.30222	104.1
328.25912	296.4
329.28436	558.8
330.48953	298.4
331.27499	100.7
332.21411	162.3
333.31033	169.2
334.30148	129.8
335.23035	141.4
336.40079	144.9
337.35635	88.9
338.47269	249.0
339.53928	180.6
340.33969	165.7
341.41019	143.5
342.37976	183.5
343.54953	275.4
344.35889	363.4
345.33258	268.2
346.41397	384.3
347.2897	391.5
348.07101	141.2
349.07574	147.2
350.24939	173.6
351.24347	285.0
352.45972	306.1
353.3414	187.4
354.33099	101.9
355.05951	204.2
356.1517	354.8
357.14978	194.9
358.05203	158.0
359.30087	348.3
360.26593	261.1
361.31647	215.4
362.30975	192.1
363.16168	228.3
364.11636	232.7
365.38049	140.6
366.31277	142.9
367.45425	227.6
368.48312	120.0
369.19525	123.3
370.08585	271.4
371.21912	436.7
372.4953	279.1
373.45572	184.1
374.51718	677.1
375.39041	564.1
376.38367	259.2
377.1022	168.8
378.01218	237.3
379.14307	374.4
380.30942	282.7
381.49924	216.3
382.56174	288.0
383.42291	200.3
384.53976	302.1
385.50854	208.0
386.51532	232.2
387.59509	278.5
388.33548	1032.0
389.3989	562.3
390.36514	447.9
391.49396	362.5
392.67847	480.7
393.67844	445.0
394.57584	297.1
395.85654	521.9
397.11386	362.6
398.31915	192.1
399.2973	344.0
400.24521	467.0
401.45453	386.6
402.46838	357.0
403.44183	233.8
404.50333	547.7
405.32571	201.9
406.29092	285.4
407.11969	295.7
408.51242	540.3
409.53122	324.4
410.49561	323.3
411.47369	393.6
412.41962	633.4
413.57178	437.3
414.54309	463.8
415.35522	762.7
416.43195	505.2
417.59869	1015.5
418.29819	498.4
419.3288	634.2
420.29059	562.0
421.12152	450.4
422.2608	536.9
423.46063	504.5
424.51511	685.9
425.51123	514.7
426.5083	357.8
427.34598	463.6
428.17511	613.4
429.09546	1085.6
429.77411	242.5
430.38306	714.9
431.18561	624.2
432.13617	636.1
433.3699	1902.9
434.62973	723.9
435.69385	664.5
436.59787	469.3
437.49619	534.2
438.53662	1047.8
439.51193	1274.7
440.41101	669.6
441.40268	778.6
442.48325	1135.3
443.64871	870.1
444.6489	1207.4
445.65366	949.4
446.49588	916.7
447.40466	1036.2
448.41708	974.8
449.22537	598.0
450.229	866.2
450.96423	714.2
451.65738	1238.5
452.48679	1680.2
453.56335	1368.6
454.43127	892.8
455.46127	1541.4
456.52078	5152.6
457.4668	7219.4
458.39029	2625.8
459.36249	3120.0
460.39813	2290.5
461.42883	2716.0
462.64084	5241.0
463.6109	3368.3
464.62619	3892.8
465.60635	18805.0
466.55621	14013.5
467.61307	3231.3
468.60107	4083.7
469.56409	387.2
470.4614	125.2
472.35852	39.9
474.62805	245.8
475.73535	96.8
476.76602	13.6
478.16727	55.6
479.53183	51.4
480.5343	4.0
481.41687	59.1
482.54657	293.5
483.65497	213.1
484.66986	107.8
485.34875	100.8
487.0993	543.1
487.7738	72.8
488.37466	300.9
489.18185	234.6
490.29919	205.3
491.61621	161.8
492.95947	379.9
493.95602	64.2
495.13483	167.3
495.88089	178.5
496.48892	251.8
497.39902	23.0
498.32779	248.3
499.26816	233.0
500.16623	275.0
500.94321	184.1
502.15948	259.6
503.30505	173.7
504.32089	306.4
505.33179	289.0
506.26562	209.8
507.50235	253.4
508.64459	233.9
509.57526	282.1
510.41574	330.5
511.4758	594.9
512.50549	398.4
513.49591	207.8
514.45837	133.2
515.57684	268.2
516.52557	431.6
517.44733	1340.3
518.4801	384.7
519.64185	526.1
520.48853	181.9
521.65088	148.6
522.29688	224.7
523.31274	139.2
524.35205	258.0
525.79657	112.4
526.54633	215.7
527.461	126.1
528.59137	296.9
529.52008	295.8
530.43311	222.8
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532.16937	378.5
533.65375	331.3
534.85449	266.6
535.67792	380.3
536.33588	85.5
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539.60205	412.3
540.37695	218.3
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542.46417	116.1
543.18634	296.2
543.85779	97.1
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547.55432	361.5
548.59564	281.9
549.62933	144.2
550.52814	138.9
551.51251	211.7
552.52429	415.4
553.40448	108.9
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556.16437	315.1
557.38074	305.1
558.52148	307.1
559.5686	224.6
560.47345	1029.4
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562.15302	261.5
563.3075	540.7
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565.50317	181.6
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567.84174	113.8
568.57904	242.7
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570.59741	253.1
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592.16534	186.2
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671.59143	22.3
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673.47833	1198.3
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686.32397	53.2
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774.5957	95.8
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776.57629	41.8
777.61731	137.8
778.70758	53.1
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780.63513	8.8
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783.51965	39.1
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785.62366	74.1
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791.58856	224.8
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793.64069	172.4
794.64447	286.2
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796.63007	58.6
797.55914	6.9
798.50391	5.9
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802.61835	46.1
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804.58398	29.9
805.69348	78.3
806.69611	53.5
807.56366	67.0
808.56177	34.2
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814.65338	6.3
816.4101	6.7
817.71198	4.0
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820.5874	40.2
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825.66113	11.1
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830.60901	11.3
832.63214	46.2
833.71265	6.5
834.56763	18.5
835.60925	27.1
836.4967	15.8
837.38721	11.5
839.76501	18.8
841.01794	10.6
843.65289	26.5
844.56476	10.9
845.70923	31.6
846.51532	26.9
848.62909	4.9
850.81946	51.2
854.58606	15.0
859.26343	6.5
860.55682	10.0
861.67773	37.1
863.85608	32.0
864.77087	4.9
866.53638	31.3
878.37708	22.1
879.42072	14.6
881.68243	18.2
886.70667	19.5
890.58704	15.3
898.76953	3.7
901.84894	5.4
902.58575	11.8
905.82892	15.5
908.12543	7.4
909.5863	10.1
910.76904	30.5
912.53363	8.4
914.29987	9.2
923.76532	18.3
926.52606	6.4
929.26575	8.8
930.60083	12.4
932.80255	3.3
937.02826	26.9
950.54279	4.9
954.73785	10.6
957.92065	17.7
964.75446	27.3
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IBE
PEPMASS=475.296157
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=33.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 39.9857; sirius atomic difference: -1C, -4H, 4N; buddy atomic difference: 4C, -4H, 2N, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IBE
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IBE
SCANS=2485
ADDUCT=[M+H]+
EXACTMASS=474.28885659
FORMULA=N/A
SPLASH=splash10-0o90-0476900000-982d541c201c4c0a23d5
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
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FILENAME=C26_library_final.mzXML
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
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SPECTRUMID=GNPS2LIB00000009IBF
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IBF
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IBG
PEPMASS=475.296981
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=33.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
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DATACOLLECTOR=helenamrusso
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INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
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USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IBG
SCANS=2487
ADDUCT=[M+H]+
EXACTMASS=474.28968083
FORMULA=N/A
SPLASH=splash10-0it9-0457900000-b8916ce4d58817e34393
MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
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END IONS

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CHARGE=1
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SEQ=*..*
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ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 39.9867) [M+H]+
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SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
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ADDUCT=[M+H]+
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END IONS

BEGIN IONS
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DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
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BEGIN IONS
TITLE=GNPS2LIB00000009IBJ
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CHARGE=1
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COLLISION_ENERGY=20.0
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FILENAME=C26_library_final.mzXML
SEQ=*..*
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ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
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INCHI=N/A
INCHIAUX=N/A
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INSTRUMENT_MODEL=N/A
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283.24277	23.6
286.18826	12.1
287.20395	163.5
287.233	190.2
287.26904	209.0
287.81613	37.7
288.05841	86.4
288.2038	47.6
291.22867	441.3
295.20227	86.1
295.26599	30.0
297.25339	34.4
299.19879	156.2
299.23288	149.7
301.25674	83.7
302.21674	90.7
302.26135	8.0
303.15353	128.2
303.18915	36.3
303.22986	142.8
303.26236	143.9
305.20789	43.3
305.24738	899.0
305.31146	8.0
306.24945	1535.6
306.78537	27.5
307.2601	132.6
307.64905	25.0
309.03622	90.9
310.22391	249.3
310.32025	5.0
311.17255	19.4
311.28229	7.2
313.24112	107.8
313.29257	6.2
315.13791	34.2
315.22977	96.3
315.26245	33.9
315.29672	135.1
317.09732	74.7
317.24899	62.4
317.28363	92.9
318.78586	27.4
319.25681	127.5
321.15622	67.5
321.2099	121.5
321.2775	90.0
322.21292	57.0
323.26794	277.9
323.59561	21.7
323.68353	14.3
324.26157	737.3
324.32785	30.0
325.26675	234.4
327.22803	436.6
327.26508	57.8
327.29877	69.7
329.24725	231.8
329.27914	267.2
330.12585	37.0
330.2453	328.8
331.22766	123.1
331.26266	328.4
331.49191	5.6
332.1308	78.6
332.32346	14.9
333.18396	17.2
333.27402	465.2
334.24216	51.4
334.29007	38.6
335.28943	65.1
336.20657	37.1
336.46805	22.0
337.2399	248.8
337.29276	67.7
339.25818	140.2
339.29327	115.0
341.24792	249.7
341.27676	127.3
341.38831	12.2
342.66437	10.4
343.26346	565.7
343.84357	69.2
343.88245	21.4
344.57339	8.4
345.28021	82.5
347.25317	244.7
347.29276	383.5
348.07391	19.3
349.23056	50.1
349.31018	192.3
354.20587	14.1
355.2645	326.9
355.29532	150.3
355.60788	29.9
356.32544	28.0
357.20557	122.3
357.32248	97.9
358.28287	106.2
359.29321	212.9
360.28696	206.9
361.27353	560.1
361.31204	277.9
361.95316	6.4
362.2756	42.3
362.31601	182.5
363.25571	245.4
363.31583	19.0
364.26398	34.2
364.34781	10.2
364.81329	14.0
365.25995	38.1
365.31949	75.1
369.24823	34.1
369.27509	260.3
369.79495	80.6
371.26041	63.0
371.27832	58.4
373.30539	361.9
375.31744	52.2
379.18753	16.0
379.28619	354.4
383.29523	60.1
387.28445	148.2
387.30368	93.3
389.33588	264.5
389.41949	8.2
389.57986	39.9
391.27502	195.2
391.31851	72.1
393.31622	44.5
393.34964	17.4
397.26889	15.1
397.33939	163.8
399.72681	75.3
401.36383	113.2
405.29675	62.8
408.21887	29.1
411.3605	165.1
412.36737	34.5
413.33978	238.0
413.9649	22.1
414.33597	242.1
415.35718	597.9
415.44501	5.0
415.56552	21.1
415.86432	41.7
416.20816	76.6
416.36493	8.7
420.26462	26.3
421.34348	391.3
424.82529	30.0
428.31085	44.3
429.32855	266.0
429.37274	232.6
429.87415	38.1
430.02527	40.3
430.36514	91.3
439.35248	2496.1
439.43607	12.1
439.60321	22.9
439.66779	19.2
439.84293	26.0
440.25143	43.0
440.35809	337.8
443.30927	67.2
443.94656	118.7
444.22241	33.0
446.51221	39.2
447.3829	43.4
456.87308	29.4
457.20065	133.5
457.36349	1642.6
457.7525	29.8
457.87796	40.0
458.07858	45.5
458.22034	35.1
458.31952	30.2
458.36823	90.9
460.29211	27.0
472.72681	34.4
473.25314	25.6
475.22705	103.5
475.33829	8586.5
475.37454	5875.5
475.52335	90.4
475.56982	28.2
475.69876	32.0
475.79129	40.8
475.88879	46.2
475.95871	24.9
475.97958	14.0
476.03351	26.5
476.0553	20.2
476.12378	51.4
476.1539	86.0
476.17517	39.6
476.24503	86.0
476.34119	1057.5
476.37943	764.1
476.48297	67.2
477.22757	19.2
477.33823	47.0
481.5672	13.2
616.21826	25.8
806.7345	70.5
982.87756	8.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IBK
PEPMASS=475.738647
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 40.4281) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IBK
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IBK
SCANS=2491
ADDUCT=[M+H]+
EXACTMASS=474.731347460938
FORMULA=N/A
SPLASH=splash10-0aor-0013921000-477a5c764f3f7b71b58c
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
136.15431	24.4
136.94865	6.6
141.13457	13.3
143.59648	18.5
147.09337	253.9
148.15007	18.8
149.10493	2.3
150.06459	3.4
152.01492	49.9
153.19791	8.2
157.21176	8.3
159.04433	4.1
162.16679	3.3
163.14867	16.0
165.11377	12.6
167.09134	5.7
169.01228	38.2
171.14612	94.0
172.16895	11.4
173.08987	3.5
174.17746	3.3
175.15199	6.0
176.28848	11.6
179.25259	4.4
181.1983	13.4
182.20435	16.8
184.02231	78.0
185.02493	5.4
187.00328	7.7
188.66925	9.3
191.91457	5.8
193.10376	19.2
195.22038	33.2
196.20987	6.2
197.17496	89.2
197.9664	21.2
199.24426	68.2
200.15514	15.6
201.22787	23.4
202.03314	5.7
203.11633	4.6
204.01279	8.2
204.92429	17.0
206.02982	3.3
207.08417	25.2
209.16089	7.1
211.29216	14.3
213.1835	45.2
214.16226	8.2
215.12964	59.6
216.24359	18.1
218.12431	18.9
219.14349	55.5
221.11307	19.4
222.2583	23.4
223.18253	45.6
224.1799	9.3
226.05942	18.0
227.21516	17.6
230.12718	7.8
231.24692	21.9
232.23625	32.9
233.18636	29.5
235.63533	14.6
238.18626	3.9
239.57727	7.3
240.19217	4.3
241.14969	17.7
242.19098	18.4
243.35048	5.5
244.2963	10.2
245.47752	32.0
247.15277	49.3
248.14502	61.3
249.15146	63.5
251.11426	44.5
253.18793	7.7
254.59732	3.0
255.25995	9.0
257.00836	13.1
258.13068	37.8
259.13651	37.5
260.13293	164.9
261.18686	65.5
263.00674	39.5
264.90558	73.7
266.54837	22.2
267.28061	30.7
268.16006	6.2
270.19604	3.8
271.15771	34.4
272.23041	29.7
273.17465	41.3
275.3707	26.1
277.04898	146.4
278.18475	489.0
279.37943	67.3
280.15268	35.2
281.36035	6.1
283.01065	45.4
284.06055	60.5
285.25745	36.2
286.18967	21.5
287.21619	22.4
288.38748	13.6
289.17978	58.5
291.26025	73.0
293.31256	37.3
294.23306	12.6
295.26721	86.7
296.16791	8.4
297.25012	9.9
298.13873	11.3
300.18066	28.3
301.17844	4.2
302.05472	18.7
303.12912	11.3
304.17047	16.5
305.28644	41.7
306.10587	4.0
307.19162	35.3
307.95367	21.7
309.29678	9.5
311.16327	28.0
312.1835	49.0
313.29773	31.0
314.56607	13.4
315.34436	35.0
316.24069	93.9
317.19531	49.3
318.17874	3.0
319.14871	81.8
320.05707	38.2
321.10202	21.3
322.26315	16.6
323.29425	54.0
324.13815	12.5
325.15701	29.3
326.18243	11.2
327.02734	9.4
328.27243	44.7
329.29056	67.7
330.22858	44.4
331.49695	86.4
332.332	81.0
333.16833	60.6
334.3757	14.9
335.25708	42.2
336.22015	25.0
337.05936	38.4
338.21826	151.0
339.26636	16.6
340.37088	42.8
341.15344	16.9
342.18127	6.8
343.2713	35.7
344.17044	270.7
345.26691	137.9
347.2951	239.3
348.09985	183.2
349.10452	65.4
349.96445	99.6
351.27109	54.1
352.31985	37.3
353.12326	13.9
354.56024	5.7
355.42093	12.5
356.30481	7.1
357.11755	87.3
358.32599	20.2
359.23849	28.8
360.26743	59.9
361.56088	101.7
362.17252	56.7
363.45068	70.2
365.34332	13.7
367.55801	31.3
369.19699	335.4
370.15387	42.9
371.02206	71.2
372.24939	4.7
373.18997	55.8
374.23969	23.2
375.21759	106.5
376.43924	81.6
377.48682	66.2
378.47272	70.5
379.25937	28.7
380.1593	33.1
381.18741	25.8
382.42465	65.6
383.60907	80.7
384.26041	6.9
385.2048	63.2
385.95181	72.3
387.28891	75.9
388.22885	56.3
389.38385	43.2
390.12509	83.5
391.23196	263.7
392.22626	157.8
393.32474	55.9
394.1264	56.7
395.15674	93.8
396.06534	39.9
397.21075	516.2
398.30133	222.7
399.31445	61.2
400.14182	42.0
400.98581	64.7
402.42984	109.2
403.44531	65.9
404.32791	29.1
405.30978	42.5
406.26965	36.5
406.99036	19.4
408.37473	11.5
410.40735	45.4
411.36902	66.4
412.39273	62.8
413.34921	194.0
414.30145	137.7
415.14069	168.7
416.0986	96.9
417.2131	192.1
418.43417	159.0
419.47864	48.7
421.02008	80.1
421.71933	2.1
422.51947	88.8
423.37952	46.1
424.41006	64.4
425.28497	55.4
426.21582	74.5
427.49991	52.5
428.30667	48.3
429.1228	145.3
429.95059	166.6
431.14114	324.4
432.17603	119.9
433.3588	242.2
434.23318	155.7
435.03543	106.5
436.56613	40.8
437.60696	107.6
439.1778	358.7
440.28717	148.9
441.21719	69.8
442.95279	36.8
444.21155	216.5
445.12112	137.7
446.14069	191.8
447.0799	304.4
448.01212	94.0
448.67664	164.8
450.05142	80.7
451.60526	214.1
452.58612	215.1
453.66949	189.3
454.52972	66.4
455.60995	358.2
457.28113	2718.8
458.35172	1256.7
459.38214	299.1
460.4527	286.4
461.98233	244.8
463.25195	159.9
464.3204	407.8
465.57776	539.5
466.55847	1542.9
467.49463	736.1
468.37665	373.5
469.48096	161.3
471.25507	22.8
474.81934	83.2
475.89398	126.5
476.9025	80.6
481.25055	18.3
485.42505	9.8
486.16125	24.5
488.18259	39.1
490.74026	118.3
493.29242	32.5
494.29285	625.0
495.35406	64.4
496.4054	237.4
497.49918	20.7
498.29822	7.6
500.26782	73.3
501.26422	135.5
502.23199	73.8
503.28021	54.0
503.99011	27.4
505.09332	53.6
507.24918	40.1
508.37711	16.7
510.23203	11.2
511.12943	125.4
512.43732	168.8
514.42859	93.9
515.94061	38.8
517.39032	129.7
518.36768	25.2
519.40906	86.0
521.2793	95.0
521.95264	105.5
523.62885	105.6
525.19531	2.8
526.4433	5.2
528.59155	112.9
529.41943	54.3
530.49347	15.4
532.43298	130.4
533.50818	45.3
535.29785	41.2
537.34442	76.7
542.11804	15.6
544.67078	84.5
545.52972	13.3
546.4353	25.4
547.44128	12.3
548.25861	18.8
550.31915	10.4
552.51331	13.2
553.20648	3.7
554.38239	427.7
555.4162	246.7
556.56152	52.0
557.69714	64.8
558.43848	38.5
560.24707	922.0
561.33759	259.1
562.38	126.7
564.94537	76.3
566.02911	6.0
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567.61969	18.1
568.65509	19.2
570.10559	40.5
572.24493	15.5
573.75745	26.5
575.06268	10.9
577.83118	18.7
580.56659	21.0
585.45789	31.3
586.50586	62.0
587.74371	12.4
588.93292	69.9
589.95789	11.7
593.0191	40.2
594.33221	12.9
594.98291	10.3
599.10876	11.2
601.57483	11.9
602.85773	41.9
604.22784	120.7
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607.38458	474.4
608.41577	95.9
609.03882	40.9
609.98627	16.6
614.75079	39.9
615.74921	30.1
616.38873	10.3
621.27917	6.3
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624.36688	5.5
625.43372	7.2
626.4397	27.4
627.52887	122.9
628.25409	4.7
629.36938	32.1
631.19818	14.5
632.50763	35.8
633.59753	40.0
634.50427	51.5
636.01642	37.4
644.34247	36.7
645.44385	115.5
646.47656	21.4
647.56372	10.8
651.40808	6.1
653.43024	18.9
654.47174	5.9
655.35956	48.2
657.11237	43.2
657.79388	30.0
658.41858	14.8
659.53912	13.9
661.11212	12.2
664.66266	47.3
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670.55469	9.2
673.33893	494.6
674.42542	181.9
675.56525	88.9
676.44452	12.7
678.53625	8.3
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681.37189	11.5
682.854	8.4
685.16748	20.9
686.56921	16.0
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695.37006	114.2
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697.67505	5.3
700.55835	4.4
708.5282	37.6
713.06976	37.1
715.30286	14.2
719.51721	24.5
720.52771	11.7
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726.54553	3.5
727.69318	12.3
729.59821	35.9
732.20264	17.2
732.83362	2.0
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744.69501	4.0
745.44983	23.2
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752.56537	46.5
753.43719	10.8
754.57928	44.3
760.63879	23.7
762.6004	14.1
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774.70105	3.4
777.3327	19.4
778.67194	21.1
779.5993	4.7
780.56738	159.5
781.44794	45.1
782.94476	4.0
785.57019	4.8
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794.65302	6.7
804.47485	62.7
805.64795	30.2
806.56915	6.6
817.58453	7.9
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836.48853	8.4
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838.64838	16.4
854.87946	4.0
872.75165	9.7
891.62921	6.2
892.88928	3.3
902.81598	5.1
910.82227	5.5
949.65997	11.4
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IBL
PEPMASS=475.741669
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 40.4312) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IBL
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IBL
SCANS=2492
ADDUCT=[M+H]+
EXACTMASS=474.734368701172
FORMULA=N/A
SPLASH=splash10-07vl-0013931000-07a7683c555a4b2fa347
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
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136.09084	5.2
136.93056	8.3
141.02266	2.0
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157.01616	18.0
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160.13751	14.4
161.04903	6.7
162.08437	10.6
163.23268	39.8
164.01956	7.3
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166.14043	52.7
167.19865	24.8
168.17021	16.4
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170.24197	23.0
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172.07504	9.5
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175.08914	787.7
176.27072	21.6
177.08351	65.5
178.19084	10.1
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180.29984	4.8
181.13696	16.6
182.19751	17.6
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185.09302	66.4
186.01587	3.0
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190.11539	5.7
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193.73195	18.8
195.0567	32.8
196.17899	9.5
197.14487	13.1
198.26891	6.0
199.15485	68.9
200.1564	10.8
201.11041	118.1
203.13498	10.4
204.11679	58.2
205.08221	54.1
206.22038	26.1
207.14275	25.7
208.21761	23.3
209.09619	24.0
210.12396	27.2
211.1767	30.4
212.21005	57.4
213.15781	75.3
214.14978	11.6
215.14938	50.0
216.18982	51.8
217.21503	42.9
218.16284	41.8
219.09442	42.7
220.13698	23.5
221.15334	113.1
222.17468	14.8
223.11075	74.8
224.22345	25.7
225.36215	37.1
226.30719	3.5
227.34787	32.2
228.17351	23.3
229.26654	20.9
230.20782	52.1
231.17554	61.0
232.1142	12.8
233.20297	109.1
234.093	16.5
235.22197	51.9
235.89807	3.6
237.13803	52.0
238.10971	35.1
239.27359	35.3
241.25415	33.2
242.0235	11.2
243.43393	91.2
244.16367	25.6
245.1965	90.8
246.14139	56.7
247.19009	62.2
248.22	44.1
249.18472	189.8
250.24246	17.5
251.21451	82.8
252.1925	26.9
253.91232	108.2
255.2731	85.8
256.2067	115.6
257.2269	75.2
258.25473	50.2
259.19742	271.0
260.1427	21.6
261.1218	65.9
262.13647	46.4
263.10641	144.6
264.40637	34.4
265.1806	54.7
266.2821	26.3
267.1105	38.1
268.20303	39.2
269.61472	22.9
270.27994	10.4
271.15411	36.7
272.24655	53.2
273.07159	74.8
274.1741	66.1
275.11047	158.1
277.0993	906.1
278.16049	88.8
279.17453	110.8
280.03	9.7
281.15027	52.7
282.09631	43.3
283.18793	60.2
284.17188	210.8
285.09341	67.0
286.16678	87.8
287.29556	71.8
288.23322	149.9
289.28296	90.4
290.3118	54.7
291.32526	77.4
292.23813	11.8
293.28424	111.7
294.40817	29.6
295.24579	45.9
296.11804	10.4
297.24493	43.4
298.05469	51.9
299.215	41.0
300.32635	65.9
301.18475	103.2
302.26227	40.6
303.20865	93.6
304.39059	65.1
305.2038	151.6
306.24667	29.6
307.13043	130.8
308.02808	66.5
309.29111	132.1
310.35254	18.9
311.27063	72.9
312.16086	36.2
313.18771	43.8
314.09412	28.7
315.30893	31.4
316.27658	43.8
317.25421	97.0
318.28952	50.8
319.1326	129.2
320.28922	44.9
321.25168	84.6
322.01462	33.5
323.35059	113.2
324.47253	52.6
325.28717	23.4
326.43091	62.9
327.19699	49.1
328.3663	186.9
329.29028	152.9
330.28159	50.1
331.19537	263.2
332.15182	38.9
333.36517	131.3
334.33026	68.8
335.27628	135.9
336.79773	313.0
337.90521	434.4
339.27362	57.6
340.31833	19.6
341.93069	76.9
342.94125	66.3
344.06885	102.0
345.21188	103.7
346.36612	124.1
347.29318	225.1
348.35263	86.4
349.28384	175.8
350.19751	35.5
351.26337	146.6
352.34079	43.5
353.22437	49.0
354.34369	41.4
355.07431	193.9
356.11908	106.6
357.25391	120.6
358.04852	24.8
359.1954	136.3
360.42847	149.7
361.23163	2300.3
362.2012	1426.7
363.25336	363.0
364.59146	117.7
365.36514	100.5
366.31903	38.5
367.29114	89.9
368.35675	55.2
369.35602	122.9
370.24173	54.6
371.08789	38.2
372.30441	104.1
373.33359	165.7
374.29672	70.5
375.21454	259.3
376.27194	239.3
377.34271	116.2
378.17392	145.0
379.29904	91.5
380.34235	96.0
381.57431	66.3
382.35471	24.0
383.44153	87.8
384.76874	112.9
385.37717	95.9
386.32568	98.1
387.26077	149.9
388.24213	63.1
389.35052	251.0
390.20404	3334.7
391.23825	543.7
392.35999	63.3
393.4805	100.4
394.31192	114.5
395.36392	74.2
396.49524	22.2
397.32687	138.5
398.34344	118.8
399.26208	38.4
400.57437	63.6
401.30676	152.6
402.30078	226.0
403.30096	162.7
404.28412	142.8
405.31583	161.7
406.32074	92.6
407.38779	117.1
408.2757	104.7
409.00229	110.7
410.021	63.0
411.23917	364.6
412.09494	84.6
413.26678	380.1
414.2417	226.7
415.23694	372.8
416.26254	186.9
417.17874	407.0
418.21396	122.3
419.12384	186.7
420.29053	238.7
421.22028	314.9
422.44568	392.7
423.44305	171.8
424.36151	97.6
425.57104	135.9
426.52045	98.8
427.24167	106.2
428.09915	114.0
429.12372	342.4
430.30649	221.5
431.28519	594.3
432.26514	3427.7
433.29111	760.7
434.25677	100.6
435.6839	244.7
436.85416	150.9
437.74097	173.6
439.23077	865.6
440.18402	524.9
441.19739	269.2
442.24136	105.5
443.24576	104.6
444.96637	3474.1
445.83115	293.1
447.2645	329.4
448.21552	389.1
449.30563	61.4
450.84372	134.7
452.02023	235.7
452.66251	197.6
453.41071	280.9
454.3869	326.9
455.17828	134.4
457.25333	5642.2
458.28491	2510.8
459.29803	592.6
460.41418	333.9
461.56003	489.4
462.63181	881.5
463.47995	654.2
464.46384	425.1
465.4429	420.2
466.61624	7232.1
467.26303	3082.0
468.1868	841.6
469.03094	401.3
469.67242	16.2
470.63605	55.8
472.13342	10.7
473.10388	15.1
474.94153	106.9
475.94818	93.5
477.45126	42.3
478.36639	4.8
479.23184	54.7
483.0914	251.1
484.17923	154.0
485.58176	23.4
486.2623	70.4
487.54944	46.3
490.38904	64.3
491.15173	147.0
492.82898	126.5
493.72217	67.9
494.62994	30.3
495.98608	135.4
497.07196	10.9
498.35669	21.0
499.25525	62.3
500.26389	51.8
501.34308	242.1
502.38245	137.7
503.6915	71.9
504.34412	28.9
505.33435	145.0
506.39307	95.3
508.54437	197.9
510.20822	68.1
511.1998	140.8
512.29761	38.2
513.64667	105.9
514.65051	155.8
515.34021	18.8
516.36835	28.7
517.61188	107.7
518.38202	148.4
519.30243	2216.1
520.29346	643.3
521.86462	96.7
522.52496	2.2
523.7807	116.6
525.01447	35.3
526.3255	58.7
527.40851	147.4
528.91101	146.9
530.04572	103.2
531.26654	122.1
531.92804	22.2
532.74127	108.2
533.66907	47.3
534.69666	81.8
535.51465	61.6
536.1673	37.1
537.3349	15.0
538.57227	48.7
540.18127	110.0
540.93646	61.9
541.86224	32.1
543.15247	136.3
544.26141	71.5
545.01477	38.1
546.15094	73.1
546.89441	120.3
548.18933	107.5
549.30121	25.7
550.60809	52.7
552.51025	65.7
553.55359	2.8
555.25677	21.8
556.38397	24.7
558.34363	67.2
559.42786	46.9
561.33057	5204.0
562.29749	1239.9
563.22852	21.7
563.85248	27.1
564.52106	69.9
565.37903	3.6
566.46368	56.1
567.34283	27.4
568.33887	7.2
569.48383	21.3
570.5011	17.0
571.58325	19.5
572.40167	25.5
573.45789	19.4
574.62006	67.3
575.39716	42.7
576.50983	8.7
577.19049	19.5
578.62646	11.7
579.34137	68.2
580.53326	24.0
581.17645	15.6
582.28137	52.8
583.60706	99.0
584.45081	48.2
586.289	95.8
587.18579	94.8
588.33533	111.5
589.3894	152.9
590.30261	1992.0
591.38861	473.9
593.05499	64.1
594.20612	23.1
594.93701	26.5
595.69568	51.9
596.62067	83.5
598.10205	10.6
601.86279	20.1
603.00244	27.5
604.49713	62.2
606.3147	48.3
607.26068	5.5
608.46558	20.4
609.41809	44.8
610.71942	42.3
611.58051	16.1
612.27307	32.4
613.95703	97.7
614.72174	45.1
615.38568	11.2
616.63281	26.0
617.2403	55.3
618.24603	102.8
619.21973	36.7
620.08655	10.4
621.44	78.1
622.68829	29.7
624.39032	77.9
625.32135	13.6
626.37268	47.5
627.4267	15.9
629.22229	12.3
630.3078	77.1
631.52307	57.4
632.55634	6.0
635.21356	40.3
636.32416	64.6
638.43158	167.9
639.43164	68.1
641.71149	11.5
643.51862	15.9
645.37988	31.1
646.44507	20.5
648.23279	15.7
649.4303	89.3
650.43793	32.5
651.52124	45.2
653.2041	149.4
654.3728	55.7
655.37183	21.1
656.31244	59.9
657.51025	72.6
659.28406	58.6
660.77344	55.1
661.81024	135.7
662.46661	38.5
663.48431	76.7
664.48718	76.7
665.51703	156.6
666.5647	343.7
667.54327	196.2
668.56726	70.1
669.34802	34.7
669.99927	6.5
671.45624	10.9
672.55011	202.3
673.59332	119.4
674.40704	957.7
675.49567	208.7
676.55841	62.2
678.3396	16.3
680.52191	14.5
682.32556	7.8
684.91132	15.5
686.21228	34.6
689.44031	46.8
690.41833	16.7
692.56067	14.6
693.53687	58.2
694.58716	7.7
695.75391	4.4
696.50354	9.8
698.37512	3.0
699.54608	13.9
700.50854	11.5
701.72949	11.3
703.36493	5.8
704.14117	60.5
705.25916	59.0
706.52557	45.4
707.4881	5.1
708.98083	31.8
709.60052	9.8
710.50775	7.2
712.35425	19.7
714.49432	32.2
715.90234	30.5
716.62543	8.0
717.24323	9.6
721.5708	18.6
722.40387	40.5
723.47357	27.0
724.45844	30.1
725.5105	19.8
726.53833	3.5
728.45807	5.1
729.51569	13.0
731.36121	35.2
732.60425	28.0
735.37677	12.3
736.01367	14.8
737.45526	6.6
740.01105	17.2
742.59418	13.8
745.37329	23.4
746.46222	52.5
747.5296	61.0
748.48053	98.0
749.47339	19.5
750.49683	47.7
751.39508	22.2
752.27997	28.3
753.39917	23.9
754.62897	13.5
755.41174	19.1
757.71112	14.7
758.38348	22.8
759.46655	21.5
763.44519	18.4
765.68945	8.0
766.66901	27.5
769.51514	7.8
771.70667	8.1
774.27698	64.1
775.54437	156.4
776.49353	751.6
777.48425	337.7
778.22327	4.9
779.79169	13.1
780.54456	22.6
781.29047	14.2
783.71136	14.3
785.30341	19.5
786.401	16.5
787.52557	20.2
788.60846	13.6
789.49487	9.1
790.59113	6.4
795.58917	4.8
802.59039	5.5
803.64105	9.4
804.67053	30.1
805.29114	9.8
807.55127	1.9
811.35486	8.4
818.44104	6.4
819.66187	35.3
820.52655	23.4
821.57471	36.3
822.54639	7.2
834.50043	24.6
835.47015	16.6
836.63739	7.9
837.42627	20.6
843.18561	17.9
849.62109	14.6
851.72174	13.8
853.39722	20.6
854.32935	12.9
859.59558	6.5
860.67255	17.3
862.24878	32.6
863.67664	12.1
864.95935	27.1
865.78564	28.7
869.76343	7.0
871.58636	4.0
872.50262	8.9
873.6731	18.9
876.48279	10.4
879.59692	15.0
883.52997	10.6
885.8446	3.6
890.93463	10.2
899.76166	8.9
900.89935	9.3
909.27539	15.0
910.10889	22.4
915.93994	5.2
926.58746	20.8
927.72888	20.1
928.7561	53.9
929.70996	14.4
930.55719	13.7
944.83856	7.5
961.7995	2.1
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IBM
PEPMASS=475.743042
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 40.4325) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IBM
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IBM
SCANS=2493
ADDUCT=[M+H]+
EXACTMASS=474.735741992188
FORMULA=N/A
SPLASH=splash10-066r-0013911100-3b0baeb5c31b86142d58
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
128.95236	10.1
136.12012	39.1
137.00003	8.5
138.13565	11.9
140.35387	7.8
141.15387	47.9
142.1196	39.8
143.17284	51.7
144.08058	3.7
145.25229	27.5
146.18973	45.5
147.18233	153.1
148.10721	29.7
150.05902	43.1
151.07736	22.3
152.14081	22.7
153.17154	32.7
154.15114	72.0
155.13815	70.8
156.07047	13.0
157.15405	393.1
158.16565	210.0
159.27834	48.0
160.17075	23.3
161.29248	5.3
162.12668	17.7
163.245	16.6
164.15228	35.8
165.19391	52.9
166.09589	37.5
167.14597	134.4
168.12907	28.8
169.13914	256.7
170.2142	98.9
171.17093	147.8
172.24402	126.2
173.17328	169.0
174.21869	49.8
175.09033	599.0
176.20447	105.9
177.2234	57.0
178.20035	24.5
179.15372	56.2
180.18034	44.1
181.13776	124.7
182.15517	62.0
183.15474	103.4
184.28067	43.0
185.14441	645.6
186.21423	141.0
187.16208	72.8
188.20041	59.3
189.14665	66.8
190.23566	51.8
191.19485	46.8
192.55862	31.1
193.19272	50.7
194.21587	19.0
195.19164	68.2
196.22585	47.1
197.13071	574.6
198.16861	128.6
199.25513	264.6
200.1891	106.0
201.21408	120.9
202.11732	105.6
203.21468	54.8
204.15396	182.0
205.07993	106.7
206.17578	38.0
207.18051	80.0
208.16891	116.3
209.11844	77.1
210.15808	66.7
211.21799	103.9
212.25058	130.9
213.21872	227.2
214.07881	172.7
215.20132	207.3
216.20343	82.8
217.15387	170.9
218.18048	589.7
219.22565	258.8
220.17639	70.0
221.2247	107.3
222.37094	75.0
223.28569	107.9
224.23886	43.0
225.16046	87.8
226.15466	133.2
227.16656	232.4
228.31998	139.8
229.17334	123.2
230.13525	253.4
231.20789	160.7
232.09384	134.3
233.1938	129.0
234.2834	103.2
235.18956	269.4
236.16461	63.7
237.32268	98.6
238.16867	94.1
239.16226	98.8
240.20264	59.0
241.24097	139.5
242.22104	476.1
243.33069	141.3
244.17667	190.7
245.14035	348.2
246.246	253.6
247.12537	195.5
248.27979	176.0
249.25537	152.3
250.25586	75.2
251.22269	84.5
252.17206	152.4
253.19919	148.9
254.20364	97.1
255.26355	96.2
256.19135	132.1
257.28146	123.4
258.29794	269.2
259.25247	112.5
260.24887	240.1
261.19519	128.0
262.14307	187.4
263.22308	286.5
264.12872	442.3
265.25323	197.8
266.25452	115.4
267.26431	117.1
268.21722	58.7
269.25159	113.9
270.18466	1265.7
271.18222	189.1
272.17542	225.9
273.19644	254.2
274.30057	95.9
275.22083	182.5
276.17584	153.1
277.14999	73.2
278.37875	215.6
279.24658	122.7
280.54739	128.7
281.42941	60.6
282.25494	285.3
283.25235	323.3
284.25323	215.6
285.29288	96.6
286.15356	89.1
287.2048	286.2
288.18643	329.8
289.27612	395.1
290.26202	132.2
291.29337	110.8
292.19388	213.9
293.22531	245.0
294.32462	264.1
295.297	216.3
296.33362	137.9
297.40311	60.2
298.28741	231.2
299.15552	104.4
300.17856	273.4
301.31412	901.0
302.28778	270.9
303.42929	241.3
304.40173	126.9
305.27719	81.4
306.27945	107.0
307.29626	115.4
308.19794	85.8
309.15082	237.1
310.16113	266.5
311.24475	307.4
312.1864	1178.1
313.20822	364.9
314.34827	161.9
315.42249	91.5
316.27451	214.2
317.2757	217.4
318.25934	294.2
319.40884	303.0
320.2782	126.2
321.33713	219.5
322.34543	232.4
323.43152	135.4
324.18652	21.7
325.23312	130.4
326.31525	159.3
327.28748	283.2
328.36258	311.6
329.28003	573.5
330.30728	371.4
331.26154	343.2
332.27014	321.9
333.3125	148.1
334.28036	95.6
335.21069	147.3
336.19708	151.2
337.18375	52.5
338.18195	139.3
339.0585	164.3
340.35263	88.7
341.39221	219.3
342.23688	161.8
343.30209	324.7
344.34052	444.3
345.4613	503.2
346.38797	266.7
347.30045	569.6
348.26456	260.6
349.27438	159.7
350.33777	318.6
351.34119	198.1
352.20694	160.0
353.38794	239.0
354.35574	178.2
355.40073	196.0
356.53656	151.1
357.31247	203.5
358.37949	252.7
359.51987	282.6
360.36908	449.3
361.28278	390.4
362.32428	637.9
363.26144	267.9
364.30234	264.0
365.2858	178.4
366.4455	134.3
367.28568	260.8
368.36261	307.2
369.26532	111.9
370.10556	261.2
371.12421	286.1
372.26187	374.2
373.22504	237.3
374.4343	407.4
375.52484	954.6
376.61508	2161.6
377.46457	1632.4
378.23459	1176.3
379.50626	326.0
380.57843	474.4
381.49289	453.9
382.45648	518.2
383.82495	1659.9
385.06558	426.7
386.05634	295.0
387.05042	395.9
388.28201	490.0
389.41452	208.9
390.5097	722.2
391.56821	329.6
392.59351	241.2
393.2934	211.5
394.27209	368.4
395.38519	575.7
396.45413	448.3
397.50812	215.2
398.40536	365.1
399.55103	463.3
400.41104	294.6
401.4126	385.0
402.48413	707.6
403.27438	334.2
404.28381	792.5
405.20993	419.9
406.27463	380.0
407.2287	340.4
408.05652	428.3
409.51547	455.5
410.57355	441.2
411.36493	406.9
412.43024	354.4
413.20187	241.2
414.05746	518.7
415.01657	890.9
416.13797	431.7
417.43597	476.2
418.45966	760.4
419.39105	779.5
420.51804	461.5
421.60822	483.5
422.51779	883.5
423.41409	610.1
424.44586	556.0
425.51767	1952.3
426.52032	1687.5
427.43442	457.7
428.34775	510.3
429.46304	1070.5
430.3382	1084.8
431.42947	1044.2
432.38815	729.1
433.24979	372.1
434.06546	705.0
435.0542	321.9
436.00699	439.7
437.06082	466.0
438.07831	674.7
439.15112	1269.2
440.13373	1501.8
441.00208	966.2
442.50168	735.6
443.42337	2693.4
444.37152	2764.8
445.45096	1588.6
446.37338	608.8
447.37018	1619.4
448.41299	1470.3
449.45386	504.3
450.4697	588.8
451.39453	570.5
452.53217	2133.8
453.49475	1940.9
454.46027	1288.4
455.63028	707.8
457.17914	8191.4
458.15042	6525.2
459.10843	1693.6
460.08948	1362.7
461.02081	1315.1
462.00583	1137.1
463.09631	1315.8
464.19827	2034.3
466.01135	12179.7
466.95517	9248.5
467.8403	1243.0
468.88989	2316.1
469.74878	285.0
470.51157	122.7
471.46442	5.5
473.10892	4.3
474.76489	136.3
475.93109	121.8
476.94254	52.8
478.16922	9.4
480.65564	38.5
481.39401	21.7
482.69931	67.3
483.5463	63.4
484.24927	51.9
485.6868	50.5
486.65915	132.7
487.56003	141.3
488.33267	80.5
489.27179	170.3
490.40311	167.6
491.33151	482.3
492.50949	164.5
493.38522	140.6
494.49872	98.3
495.57001	168.6
496.52008	149.1
497.64368	110.5
498.67392	164.2
499.52356	175.3
500.43878	212.0
501.70432	133.4
502.41824	164.6
503.40588	228.0
504.45752	239.5
505.41711	165.8
506.31879	64.8
507.31308	107.2
508.45496	161.3
509.41815	217.4
510.42105	73.5
511.2522	29.7
512.0946	115.7
513.29694	174.4
514.23206	124.8
515.18481	245.4
516.29431	311.5
517.53046	270.2
518.45941	67.3
519.30804	86.8
520.4137	120.5
521.47595	135.0
522.37726	212.7
523.65454	89.9
524.48499	264.3
525.29303	131.1
526.58978	160.0
527.52466	177.7
528.38025	116.2
529.54352	199.6
530.52826	226.8
531.4126	175.6
532.5423	362.9
533.43506	184.2
534.42126	73.0
535.51874	139.7
536.36188	116.9
537.25812	165.9
538.28351	220.2
539.45337	77.7
540.61633	215.9
541.37964	153.6
542.27942	66.9
543.38641	78.7
544.49884	175.7
545.64539	335.1
546.51208	76.2
547.32892	89.0
548.07733	102.1
549.18878	182.1
550.17157	242.7
551.11084	140.8
552.4151	128.9
553.46637	88.6
554.57111	142.0
555.62488	112.6
556.64819	215.4
557.42548	935.7
558.2453	161.4
559.37097	244.2
560.38593	87.2
561.21631	150.9
562.27844	182.9
563.37	115.0
564.39606	115.2
565.65552	227.9
566.61761	121.5
567.69031	126.4
568.54327	151.9
569.47888	126.6
570.698	165.5
572.14526	143.7
573.27417	164.1
574.38129	437.6
575.44855	258.3
576.4577	166.9
577.43311	173.2
578.3764	278.1
579.51019	237.4
580.50079	143.9
581.49689	1757.4
582.57721	497.5
583.55188	79.6
584.61737	100.6
585.54553	84.2
586.43097	102.5
587.13959	53.5
587.81128	95.9
588.49286	336.9
589.57104	281.9
590.3717	352.0
591.32837	413.2
592.21808	195.0
593.43512	310.2
594.40662	160.7
595.41949	114.8
596.5069	113.9
597.67444	56.6
598.56158	107.5
599.60034	55.9
600.45557	19.5
601.51349	132.3
602.57996	125.2
603.51727	194.6
604.49835	187.1
605.64709	194.2
606.62396	175.2
607.63953	98.0
608.52979	110.6
609.43536	49.9
610.51581	116.2
611.37518	73.4
612.03888	81.0
612.73682	26.6
613.65002	106.7
614.44391	86.8
615.5119	28.8
616.57562	100.7
617.57001	129.6
618.47754	177.1
619.39496	824.2
620.38788	395.1
621.41302	297.1
622.49017	120.8
623.55481	143.7
624.44794	71.5
625.43396	136.8
626.56677	192.5
627.55206	232.9
628.42584	93.3
629.41205	101.1
630.16882	118.1
631.19543	250.0
632.31213	275.2
633.31891	310.0
634.53589	329.3
635.44897	320.4
636.6087	150.6
637.58136	126.3
638.39496	129.6
639.53729	209.1
640.34448	233.1
641.41016	157.5
642.62518	80.6
643.38428	174.9
644.43903	82.2
645.99597	182.0
647.45593	206.3
648.67932	143.1
649.65564	123.0
650.72235	94.7
651.56592	44.1
652.42065	137.2
653.67896	171.2
654.50311	96.0
655.50323	240.1
656.53571	165.8
657.43231	140.5
658.42175	190.1
659.66919	112.1
660.58459	93.6
661.50739	111.9
662.68738	154.0
663.54248	300.5
664.41241	301.1
665.40179	132.4
666.39819	149.4
667.55914	122.8
668.68567	85.4
669.45001	62.5
670.53815	183.4
671.36871	54.1
672.40417	153.4
673.47363	222.3
674.4223	218.1
675.45966	149.5
676.69348	100.7
677.48444	142.9
678.4165	55.4
679.46558	132.1
680.40509	589.9
681.41364	263.5
682.44739	56.3
683.41888	48.9
684.66748	17.5
685.52051	26.0
686.45953	168.8
687.56897	84.2
688.57019	280.8
689.48877	296.2
690.42944	131.0
691.4505	72.9
692.62689	53.6
693.48273	34.6
694.46704	73.8
695.18494	7.1
696.40521	74.9
697.52631	51.4
698.44141	25.0
699.54681	76.2
700.54791	88.7
701.56775	109.7
702.56506	92.2
703.49188	141.8
704.38129	116.7
705.40588	391.4
706.34155	133.5
707.39954	120.5
708.39587	119.0
709.43475	216.8
710.4317	52.9
711.43365	63.1
712.4989	67.2
713.55457	86.9
714.52722	14.5
715.37311	66.0
716.36591	33.7
717.5274	105.1
718.50354	223.8
719.53894	175.8
720.50928	104.4
721.49042	107.0
722.54462	178.8
723.53296	68.2
724.49121	78.7
725.53705	68.5
726.55414	7.1
727.49976	27.8
728.50751	38.3
729.453	17.4
730.31866	30.2
731.39526	98.2
732.36389	155.7
733.48193	55.9
734.50354	120.3
735.46869	67.8
736.58838	111.6
737.49805	193.0
738.45575	79.1
739.55127	93.0
740.47412	32.8
741.54779	53.0
742.51532	87.4
743.70544	71.7
744.63171	131.1
745.50433	91.1
746.54626	180.4
747.36395	214.9
748.45697	284.3
749.52258	362.6
750.50873	680.3
751.50366	467.7
752.52863	1537.5
753.54071	867.0
754.55096	752.6
755.49274	522.5
756.11847	39.3
756.98877	20.8
757.67834	60.7
758.4411	62.5
759.58185	42.2
760.35254	61.3
761.78772	88.3
762.51215	135.9
763.57611	67.6
764.46313	50.0
765.49567	93.7
766.43457	2092.9
767.45197	1093.3
768.46045	33.5
769.41553	55.6
770.36566	19.1
771.53241	20.1
772.47687	33.5
774.46075	140.8
775.42456	97.7
776.42975	370.0
777.44965	275.9
778.40265	147.2
779.69519	81.2
780.57825	58.8
781.46173	72.3
782.58594	18.1
783.2359	41.7
784.66132	123.1
785.42657	160.1
786.5777	52.6
787.53406	60.1
788.57025	43.7
790.60083	102.0
791.53204	109.9
792.52161	109.1
793.52356	184.8
794.47382	255.4
795.50507	130.5
796.43152	91.2
797.43848	94.6
798.67108	58.4
799.53442	59.4
800.60938	32.6
801.50104	116.0
802.49866	115.6
803.43835	128.1
804.42682	290.0
805.54553	265.5
806.43799	61.2
807.50677	33.2
808.77539	9.1
809.59186	23.7
811.57166	53.0
812.55981	16.8
813.41718	20.4
814.56866	20.0
815.57532	3.5
816.578	17.0
817.47144	3.3
818.37817	32.5
819.42102	53.9
820.56891	136.1
821.4704	56.1
822.5141	43.7
823.55682	24.6
824.58881	36.3
825.57141	17.6
826.84021	8.5
827.82916	9.7
828.50623	40.0
829.48511	2.8
830.79187	4.0
831.57568	10.5
832.59668	15.4
833.74805	11.6
834.60132	48.1
835.57996	87.9
836.45282	112.6
837.54218	526.8
838.60101	118.6
839.77679	18.2
841.42749	5.9
842.98572	15.7
845.80975	5.7
846.52148	23.8
847.62695	37.0
849.66504	17.7
850.66864	75.9
851.62933	57.5
852.70837	30.2
855.64752	4.2
856.72778	3.2
857.48853	6.5
858.34106	1.9
859.46729	8.8
860.38159	3.2
861.59363	45.4
862.52765	45.5
863.55023	83.0
864.66974	25.3
865.56281	29.5
866.547	4.2
867.64294	4.0
868.37238	4.5
869.65723	4.8
871.49414	12.1
875.66888	17.8
879.72571	18.1
880.62799	6.4
881.51935	4.6
883.72186	14.1
884.59473	5.0
885.62054	13.2
886.41791	5.6
891.71271	3.7
894.8819	15.2
896.66028	17.9
898.53607	13.4
902.54834	2.8
904.61816	11.7
908.19659	25.5
909.42798	30.3
910.58582	29.9
911.83856	48.1
912.55457	6.1
913.60175	10.8
914.6485	26.1
916.58728	4.5
918.54633	22.8
924.85455	4.9
925.61823	6.3
926.50909	18.0
927.51953	45.8
928.60724	179.6
929.64417	90.4
930.677	103.1
935.6427	16.9
936.69794	13.7
938.57037	14.0
954.4787	4.0
962.94647	5.7
963.7276	8.1
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IBN
PEPMASS=476.261536
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 40.951; buddy atomic difference: -4C, -9H, 7N) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IBN
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IBN
SCANS=2494
ADDUCT=[M+H]+
EXACTMASS=475.25423564453104
FORMULA=N/A
SPLASH=splash10-066r-0012921100-955aa22b110e78a63d49
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
137.12483	31.3
137.99774	9.5
141.06425	12.5
144.08842	6.4
147.08734	48.8
148.09441	7.6
149.02237	3.2
150.98811	16.4
152.05011	4.4
153.11612	4.6
154.33989	9.6
155.02716	13.6
156.03374	9.3
157.35208	7.2
158.00914	6.1
159.121	34.4
160.17926	13.2
161.02654	8.0
164.13298	38.4
166.09592	4.4
167.1194	28.7
168.18518	3.7
169.1283	39.8
172.11237	43.8
173.1315	122.6
174.38541	26.5
175.14978	56.0
176.15555	29.5
177.12811	245.9
178.24391	6.4
180.21266	18.9
181.09616	10.2
182.10223	20.5
183.10956	65.6
184.216	34.9
185.15535	51.3
186.09525	163.3
187.0744	32.1
188.60948	22.5
191.12035	18.0
193.35651	3.7
194.27745	12.3
195.2865	29.5
196.18053	54.1
197.2735	11.0
198.25511	7.4
199.04587	53.6
200.09225	4.0
201.08142	212.8
202.14217	85.2
203.25766	98.0
204.12714	421.0
205.11133	345.9
206.68816	24.5
208.19592	24.1
210.25006	8.8
211.21809	57.9
212.09726	7.3
213.18494	15.5
214.10178	9.7
215.06448	47.2
216.03683	19.0
217.06256	13.4
217.82394	38.8
221.10606	17.4
222.09842	11.6
222.76981	9.7
224.06667	42.0
225.07018	16.2
226.15253	22.9
227.25732	87.3
228.30893	70.9
229.11795	150.9
230.21878	47.6
231.17705	43.2
232.15506	99.1
233.1781	95.4
234.11047	27.1
235.26419	10.9
236.1687	15.9
237.07765	10.4
238.21448	30.5
239.19217	38.7
240.16034	4.6
241.19025	20.2
242.15915	10.4
243.34491	37.7
244.12613	9.7
245.22903	46.5
246.2354	12.5
247.19786	45.4
247.93379	11.7
249.15375	32.9
250.19321	4.6
251.13953	37.3
252.27954	4.5
253.18054	23.1
254.1936	16.6
255.09476	25.7
256.21756	16.0
257.11578	41.9
258.21677	2.7
259.22153	28.6
260.32367	37.8
261.18542	9.5
262.15521	52.2
263.28595	48.9
264.16611	22.8
265.20053	44.4
267.18073	17.8
268.08853	22.1
268.98895	19.0
270.45953	38.0
271.28864	23.5
272.18515	95.1
273.32108	119.6
274.16748	85.4
275.25742	42.7
276.12994	12.4
277.2124	28.0
278.23865	38.2
279.15805	41.8
280.18005	40.9
281.22299	28.6
283.13586	65.2
284.19727	21.9
285.2897	51.1
286.18842	23.4
288.0686	233.3
289.13513	79.6
290.03516	67.0
291.1937	226.9
292.17288	88.8
293.19238	8.7
294.10706	32.6
295.25958	89.7
296.11398	28.1
297.23065	56.5
298.38571	104.1
299.14343	140.2
300.2825	100.6
301.20114	70.8
302.15985	42.6
303.35696	45.1
304.35709	51.4
305.24469	33.5
306.11545	48.8
306.84543	5.3
308.11697	32.1
309.28128	3.9
310.14023	149.7
311.23334	10.2
312.22748	138.4
313.20886	134.2
314.18182	206.6
315.30899	26.2
316.22696	31.8
317.19885	28.2
318.1282	254.4
319.30539	51.3
320.3877	28.8
321.3663	59.4
322.1857	44.3
323.10785	43.0
324.35928	90.4
325.32465	37.3
326.1926	4.3
327.2308	72.0
328.33725	22.5
329.28375	61.9
330.20895	40.1
331.24829	120.2
332.07382	38.4
333.20322	71.4
334.27173	38.5
335.42593	66.8
336.64807	45.0
337.28152	50.0
338.72528	58.6
340.1936	161.0
341.15991	55.2
342.2652	117.5
343.26572	49.2
344.10541	59.9
345.23764	129.3
346.32565	70.9
347.28925	63.5
348.33392	78.6
349.25974	129.4
350.14752	51.5
351.1983	11.7
352.3309	19.6
353.23004	71.0
354.66327	29.8
355.30252	13.1
356.26215	29.8
357.24484	18.1
357.85086	12.0
359.21872	45.6
360.13171	56.7
361.36191	105.0
362.43231	112.0
363.49353	83.7
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382.25125	87.4
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392.21234	75.1
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393.97333	41.5
395.45175	100.8
396.41092	110.4
397.28784	31.4
398.32434	41.4
399.44943	40.4
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406.45361	95.2
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473.59842	21.4
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589.40686	55.6
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592.47028	47.9
593.15796	72.4
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598.18811	54.4
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808.55664	8.7
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820.65485	21.1
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838.64215	138.4
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840.44952	36.1
841.80621	5.0
842.45703	9.1
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853.82043	5.1
856.51471	2.3
857.5564	32.8
858.61993	7.1
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864.67102	2.9
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872.1814	5.7
882.19971	2.9
886.7077	16.2
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912.18353	2.1
930.32367	14.6
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958.80731	4.8
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IBO
PEPMASS=476.405968
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=33.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 41.0955; sirius atomic difference: 4C, 11H, 1N, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IBO
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IBO
SCANS=2495
ADDUCT=[M+H]+
EXACTMASS=475.39866772
FORMULA=N/A
SPLASH=splash10-004i-0011900000-e35d5620662fde3d1a91
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
81.0685	32.0
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102.09091	33.0
170.96663	28.0
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208.47473	20.0
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475.32727	38.0
475.38519	45.0
476.40869	433.0
477.34024	21.0
477.40488	276.0
478.39407	43.0
479.22433	41.0
479.36591	21.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IBP
PEPMASS=477.319971
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=33.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 42.0095) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IBP
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IBP
SCANS=2496
ADDUCT=[M+H]+
EXACTMASS=476.31267124
FORMULA=N/A
SPLASH=splash10-004i-0555900000-b0bdcc96fd5ce8be766d
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IBQ
PEPMASS=477.321772
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=33.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 42.0113; sirius atomic difference: 2C, 2H, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IBQ
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IBQ
SCANS=2497
ADDUCT=[M+H]+
EXACTMASS=476.31447153
FORMULA=N/A
SPLASH=splash10-004i-0565900000-8b1ba6e901451d31f97f
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=33.0
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FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 42.0231; sirius atomic difference: 1C, 2H, 2N) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IBR
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IBR
SCANS=2498
ADDUCT=[M+H]+
EXACTMASS=476.32626388
FORMULA=N/A
SPLASH=splash10-004i-0232900000-f3eae6f9337b431c3bcb
MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IBS
PEPMASS=477.357167
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=33.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 42.0467; sirius atomic difference: 1C, 8H; buddy atomic difference: 3C, 6H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IBS
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IBS
SCANS=2499
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EXACTMASS=476.34986678
FORMULA=N/A
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MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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176.97783	32.0
189.00771	33.0
195.14198	34.0
197.07268	44.0
229.15627	34.0
231.17157	31.0
233.03088	24.0
235.13354	22.0
243.13387	31.0
277.21844	46.0
281.13959	31.0
285.7988	26.0
290.224	25.0
297.23599	22.0
299.13867	30.0
317.24207	23.0
317.28836	21.0
327.18719	31.0
329.28073	38.0
344.23398	46.0
345.10608	24.0
345.27863	28.0
347.29266	30.0
351.25458	31.0
355.14804	23.0
364.52109	18.0
365.2634	32.0
380.26605	38.0
389.29767	33.0
389.34244	31.0
415.24658	24.0
417.22455	25.0
417.36368	32.0
427.34723	35.0
436.19769	21.0
437.09848	29.0
441.36771	49.0
443.388	40.0
450.86856	30.0
455.22974	23.0
457.32663	32.0
459.35461	36.0
474.35889	45.0
475.21536	28.0
475.28009	43.0
475.37076	104.0
476.34708	53.0
477.2843	44.0
477.35593	307.0
478.1398	16.0
478.30725	63.0
478.3587	272.0
478.45114	19.0
479.33887	42.0
479.36972	49.0
481.39304	33.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IBT
PEPMASS=477.367218
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 42.0567; sirius atomic difference: 2C, 6H, 2N, -1O; buddy atomic difference: 2C, 6H, 2N, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IBT
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IBT
SCANS=2500
ADDUCT=[M+H]+
EXACTMASS=476.359918017578
FORMULA=N/A
SPLASH=splash10-056r-0012900000-7e32227ee32239d6b736
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap Velos
IONIZATION=ESI
CHROMATOGRAPHY=LC
86.06192	10.1
93.04099	1.6
97.0118	4.3
104.09216	2.4
109.10311	6.3
111.05168	13.4
114.85931	3.5
121.04614	7.5
123.11514	41.8
125.30769	10.8
137.0994	22.5
140.02765	10.4
142.16547	4.2
147.11163	7.8
149.16475	6.7
151.10446	28.9
152.2173	2.2
153.13194	12.4
159.02441	6.7
161.14404	8.3
163.1232	3.8
164.18959	6.2
165.09711	38.1
167.08188	3.8
168.20207	3.3
169.07474	14.4
171.19794	6.6
175.14297	11.1
179.17035	23.6
181.15785	5.0
182.17914	3.8
183.37656	19.5
187.13528	5.3
189.57373	4.1
191.25565	14.2
192.27362	7.4
193.20129	21.1
194.23569	5.6
196.08136	18.8
197.23438	3.9
204.10605	4.8
205.14899	5.0
207.07811	15.4
208.1796	6.5
209.25394	37.9
210.26279	11.3
211.06754	9.1
219.30795	10.7
221.29773	14.3
222.23456	23.9
229.11887	16.5
233.09985	17.3
233.98398	6.6
235.12524	12.4
237.14801	11.9
239.24533	14.1
240.10892	3.4
241.17096	4.4
243.17978	6.6
245.29498	12.2
249.36569	14.1
250.15732	3.6
251.23126	24.8
253.18896	13.0
255.27829	10.6
259.0304	6.7
260.34164	3.6
261.21625	9.9
263.51483	19.4
265.38544	12.4
267.61371	8.0
268.34247	34.9
269.1608	23.3
271.13342	36.0
273.30954	6.3
275.22479	23.7
276.10526	3.4
277.21747	31.1
278.28918	5.5
279.11221	5.6
281.28278	20.7
282.17239	8.8
284.27417	4.9
285.19226	13.8
286.19431	4.7
287.30533	9.2
289.22937	47.1
291.26947	11.5
293.10223	4.9
295.2168	18.0
297.32565	10.2
301.328	5.6
302.2012	5.9
303.68835	4.1
305.26678	4.2
307.02054	10.1
309.18915	4.1
310.31369	6.8
311.04303	17.3
313.2851	26.2
315.70422	32.6
316.52515	6.7
317.36829	20.8
318.14145	2.3
319.47632	3.2
321.1904	21.8
323.1575	14.4
324.74658	11.1
327.06894	11.4
329.27777	50.0
331.33536	5.8
332.61719	5.8
333.37839	8.1
334.76035	14.6
335.55634	21.0
336.36282	5.7
337.45154	4.8
338.43976	12.2
339.24286	24.7
340.13776	8.6
342.12631	6.5
345.79117	20.7
347.30057	38.7
349.20114	31.1
350.31943	1.6
351.21021	29.8
352.12659	4.3
353.42508	11.9
354.263	5.8
355.30173	16.3
357.22644	49.3
359.25711	15.3
360.32828	14.0
361.25937	12.8
362.13266	10.8
363.51068	12.6
364.35617	20.6
365.40356	17.5
367.40036	12.3
369.2688	17.3
370.25131	25.6
371.37662	33.4
372.44006	8.1
373.40247	20.8
375.46893	33.2
377.46881	22.4
379.46057	11.6
381.32202	11.7
382.60254	3.9
383.33224	14.3
387.3089	12.1
388.36401	4.2
389.30109	31.9
392.08374	9.7
393.3027	25.2
395.46179	10.0
396.28418	8.9
400.25967	46.6
401.48865	51.6
402.47198	6.6
403.32245	94.1
404.37103	38.8
405.5228	31.1
413.41306	6.6
414.49701	28.5
415.5264	27.3
417.32913	125.4
418.47571	58.8
419.3667	144.2
420.58005	73.5
421.33856	160.2
422.6492	35.9
423.45953	14.2
427.81531	6.8
429.19629	6.4
430.58066	13.4
431.46948	51.9
433.06396	54.7
433.80005	8.1
434.5275	3.6
435.44156	7.5
438.31638	10.6
439.60321	6.5
441.48602	101.1
442.19992	22.6
442.94064	5.4
444.27689	5.6
445.40613	109.9
446.42441	18.3
447.36511	57.0
448.60593	25.2
449.4061	4.4
450.2612	4.7
456.22537	7.5
458.67834	127.6
459.44849	839.9
460.29654	368.8
460.91257	19.9
461.80508	8.5
465.17422	9.1
476.45334	454.4
477.49789	622.9
478.51398	166.4
479.34021	5.1
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IBU
PEPMASS=477.391541
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 42.081; sirius atomic difference: 4C, 10H, -1O); spectral match to CCMSLIB00010119252, Panaxatriol CollisionEnergy:205060 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IBU
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IBU
SCANS=2501
ADDUCT=[M+H]+
EXACTMASS=476.384240527344
FORMULA=N/A
SPLASH=splash10-05ox-7922600000-ec01453ee672ce937dc1
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Orbitrap Fusion Lumos
IONIZATION=ESI
CHROMATOGRAPHY=LC
50.16826	9782.2
53.04203	10574.5
55.01744	9609.6
55.05377	43979.4
57.06942	65823.1
67.05363	77837.5
69.06929	80588.8
71.08488	43821.6
79.05397	22931.4
81.06917	125499.6
83.0484	17267.7
83.08469	64169.5
85.06387	12880.8
85.10053	14660.0
91.0532	16343.0
93.06907	67544.9
94.09268	9987.8
95.07958	12012.1
95.08468	127843.5
97.06404	17919.4
97.1004	60092.4
99.07952	12991.6
105.06904	38474.2
107.08473	72813.0
109.1003	60946.8
110.82692	9478.5
111.11615	15245.5
117.06937	20160.9
119.08474	50677.3
121.06385	17184.6
121.10029	60769.8
123.11581	46089.8
131.08461	47576.3
133.1003	43546.1
135.07936	23686.2
135.11592	52556.1
136.20607	10585.1
137.13191	27030.5
139.07442	16456.2
143.08492	10772.1
145.10025	49601.6
147.07915	11719.7
147.11594	23630.3
149.0948	19170.0
149.13185	34767.1
153.09007	24185.5
155.92514	11931.6
157.10043	13437.1
159.11577	26308.8
161.09459	11412.1
161.13089	23105.8
163.14735	32003.6
171.11545	11982.6
173.13116	28458.3
175.14709	22010.6
177.12656	11941.5
177.16269	22084.2
178.27704	12660.4
178.29308	15551.8
181.15756	11983.0
185.13074	14632.5
187.14706	26582.3
189.16295	23664.0
191.14223	18412.2
191.17998	12395.4
195.13664	11967.5
199.14737	12034.9
201.16367	13649.7
203.14352	11588.5
205.15625	15756.1
205.19312	13802.1
209.15305	23045.4
215.17696	21125.9
217.19312	10206.4
219.20932	17205.7
221.15332	11387.7
223.16876	20689.2
231.17192	13020.2
235.16893	20202.0
237.18356	10669.4
243.2101	10467.4
245.15254	21005.8
259.20276	11732.4
263.16336	14058.0
275.27191	16735.7
287.23697	17941.4
291.2308	19980.9
301.25247	14357.7
305.24661	19752.0
315.2309	25128.8
319.26416	24300.4
321.27518	12639.4
329.24457	17764.7
329.28314	20572.4
333.27631	26293.4
335.29379	20093.3
343.25949	15982.7
343.30154	17578.3
347.29468	27410.1
349.31113	11365.1
357.27426	25939.7
361.31067	12130.2
371.29221	19436.5
381.35001	10247.7
399.36072	11070.7
413.36816	10300.3
417.37103	132864.4
423.35922	35244.6
431.38672	62358.5
441.37103	255051.4
459.38104	124347.2
477.39008	215817.4
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IBV
PEPMASS=477.392885
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=33.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 42.0824; sirius atomic difference: -1C, 10H, 2N, 1O; buddy atomic difference: 4C, 10H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IBV
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IBV
SCANS=2502
ADDUCT=[M+H]+
EXACTMASS=476.38558542
FORMULA=N/A
SPLASH=splash10-004i-0332900000-24ce002f747cc894aee3
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
95.08648	21.0
97.09885	31.0
119.08289	27.0
121.00892	21.0
123.12012	26.0
133.1015	62.0
135.11688	34.0
137.09244	28.0
145.10147	32.0
146.1033	67.0
149.13255	26.0
151.06392	30.0
159.11629	38.0
163.14784	25.0
169.12126	16.0
171.10834	19.0
173.13408	33.0
175.11066	27.0
179.1451	28.0
184.98529	20.0
189.16495	42.0
190.15688	28.0
199.23302	36.0
205.19289	21.0
207.13675	25.0
207.17126	51.0
209.06711	47.0
212.65958	26.0
214.16016	32.0
217.03574	26.0
217.15359	38.0
217.19054	64.0
218.19482	25.0
221.15738	27.0
233.2032	27.0
235.1739	39.0
235.20386	37.0
245.19456	34.0
254.42259	26.0
259.16849	20.0
297.25897	50.0
301.27545	26.0
302.29187	25.0
303.26932	26.0
313.25607	34.0
317.24182	34.0
319.27039	27.0
329.24384	42.0
329.27765	33.0
333.23853	28.0
335.29633	25.0
338.20462	33.0
338.26886	24.0
338.75259	29.0
339.17889	20.0
343.24792	43.0
347.28839	21.0
349.30737	19.0
357.27383	29.0
365.2713	31.0
389.3129	28.0
399.79532	40.0
407.35294	30.0
413.3707	34.0
414.3847	20.0
417.371	98.0
417.4122	25.0
419.39258	26.0
423.38181	18.0
431.35126	22.0
431.38757	71.0
432.38684	23.0
433.40604	39.0
437.27411	16.0
441.37164	93.0
442.38443	50.0
443.3389	30.0
443.38666	45.0
444.35327	37.0
444.38721	35.0
457.39044	30.0
459.38391	109.0
460.28156	16.0
461.41492	25.0
475.24185	20.0
475.28018	27.0
475.34	36.0
475.37701	122.0
476.3573	31.0
476.41232	76.0
477.39148	469.0
477.50726	32.0
477.5788	17.0
478.23486	38.0
478.39499	125.0
479.39124	41.0
1203.62524	30.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IBW
PEPMASS=477.393807
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 42.0833; sirius atomic difference: 4C, 10H, -1O; buddy atomic difference: 4C, 10H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IBW
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IBW
SCANS=2503
ADDUCT=[M+H]+
EXACTMASS=476.386506999396
FORMULA=N/A
SPLASH=splash10-05fr-7910000000-91a46f18474ba0873855
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive HF
IONIZATION=ESI
CHROMATOGRAPHY=LC
53.0392	2869.0
55.01845	4616.6
55.05493	26929.8
57.03411	4969.3
57.06755	4139.5
57.07055	62195.4
58.07384	3007.6
59.04985	3915.2
60.04491	10603.4
65.03912	2990.6
66.77595	2553.2
67.05109	3296.9
67.05483	58192.4
69.03387	7315.0
69.06637	4736.2
69.07048	73832.1
70.07368	3448.5
71.04963	13134.1
71.08604	29228.9
73.06539	2987.8
73.59386	2534.8
74.09698	208989.4
74.10139	2980.4
75.10006	9408.8
77.03954	2804.1
79.05473	24318.5
81.06518	5134.1
81.07038	100303.0
82.07334	4733.8
83.04945	11121.4
83.08597	41283.3
85.06521	13746.3
85.10142	8072.1
87.04456	2703.0
89.05976	9206.3
91.05478	17602.3
93.0702	64025.1
94.07325	4267.5
95.04962	15677.3
95.08587	98802.9
96.0891	4959.2
97.06517	20943.3
97.10155	19296.2
99.0442	9706.6
99.08041	9775.4
100.71561	2503.0
101.05963	4212.5
105.06393	2819.6
105.07018	31568.8
107.04945	5094.4
107.08578	74382.0
108.08876	4429.8
109.06514	14933.3
109.10133	56201.0
111.04385	4829.0
111.08086	13136.3
111.11683	6065.3
113.05962	8295.8
113.09614	3609.4
113.84319	3111.3
115.0754	3868.8
117.06979	8510.4
119.07709	2678.4
119.08572	36133.3
120.08884	4906.6
121.06483	15068.2
121.10135	65021.2
122.10432	4005.9
123.04313	3240.2
123.08031	16902.3
123.11682	20821.0
125.05951	5910.4
125.09628	19853.8
127.07516	6720.5
127.11188	6286.2
129.06998	6129.9
131.08539	24431.3
133.06421	6606.8
133.10103	43974.0
134.10417	4552.7
135.07994	10627.5
135.10567	3498.1
135.11662	40421.2
136.12025	5629.3
137.05951	9574.1
137.09627	13795.1
137.1319	8237.9
139.075	3848.0
139.11122	5693.9
141.12706	12194.5
143.06824	2648.6
143.08517	11562.7
143.10628	18022.5
145.06468	5297.7
145.10104	27549.1
146.06699	2944.1
147.08047	14718.6
147.11687	27299.4
149.05908	2977.7
149.0954	14972.4
149.13245	30936.1
151.0751	4872.3
151.11124	10361.3
153.09134	3838.4
153.12788	3905.4
155.08516	5822.6
157.10167	15559.7
159.07997	7277.3
159.11647	26385.1
161.09566	9098.9
161.13214	22389.2
163.07506	6179.3
163.11118	8769.1
163.14745	14098.6
165.0907	8206.5
165.12677	3101.1
166.91794	2740.5
167.1062	6226.1
167.14272	5791.3
169.10109	8781.8
171.08083	3994.9
171.11702	16864.7
172.12051	3656.9
173.09552	9058.2
173.13246	24795.4
175.11118	7994.5
175.14799	14598.4
177.09033	3433.1
177.12706	6855.0
177.16335	8111.4
179.14223	4849.4
181.10132	3569.2
181.15935	2705.8
183.11577	9255.9
185.0954	11752.9
185.13161	11016.5
187.11157	18061.4
187.147	10006.0
189.08867	2996.7
189.12691	8645.0
189.16325	11411.2
191.10556	3517.8
191.14232	7139.5
191.17929	16948.5
192.18216	3902.1
193.10133	4954.9
193.12178	4891.5
193.15822	4269.8
195.11615	10227.7
197.09541	6842.9
197.13246	12746.5
199.11174	5111.3
199.14734	8520.1
201.09146	4476.9
201.12688	4955.0
201.16263	9312.6
203.14261	7489.0
203.17905	7338.6
207.11595	6017.8
207.17216	6416.1
209.13179	8884.7
211.11255	5032.3
211.14781	7324.1
213.12631	6487.3
213.16296	6087.4
215.14288	6596.8
215.17822	4261.6
217.158	4893.8
220.43782	5268.7
220.46281	6776.5
223.14734	5064.1
225.12686	6364.7
225.16246	5212.2
227.14218	5317.7
229.19319	3741.9
237.12584	3183.6
237.16292	3879.5
239.14096	4136.2
239.18045	3357.4
241.12413	3036.7
241.19536	3050.7
249.03976	2801.9
251.14313	6217.6
251.17865	9276.9
253.1228	2909.9
253.19385	5300.3
255.17456	3131.5
255.20987	2880.9
263.14328	3742.7
265.15662	4514.5
267.17252	3215.7
269.18973	5049.2
271.16989	3929.1
277.15714	3437.8
281.15421	3250.1
281.19003	3180.8
283.20279	6299.0
287.20001	4194.0
329.2836	8275.3
347.29446	30224.0
348.29718	6032.6
365.30267	4007.3
461.26639	4739.3
477.28528	12800.8
478.25336	5115.2
478.37683	3347.5
479.27725	23906.3
480.28992	5610.3
480.37726	4681.1
481.28607	9295.7
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IBX
PEPMASS=477.394531
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 42.084; sirius atomic difference: 4C, 10H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IBX
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IBX
SCANS=2504
ADDUCT=[M+H]+
EXACTMASS=476.38723125
FORMULA=N/A
SPLASH=splash10-004l-2444900000-4c47bc98264e9a031d02
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
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43.01824	61.6
46.06594	95.8
46.08016	17.0
55.05424	148.5
57.07004	642.5
65.03735	64.7
65.05434	5.5
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68.05682	151.2
69.06952	585.2
69.10542	12.0
74.09533	44.0
79.05528	74.9
81.0709	941.5
81.11194	25.2
81.31841	13.1
82.07359	137.2
83.0844	360.6
85.02509	144.2
85.06332	122.7
85.0998	7.1
85.3307	42.1
85.34573	52.7
85.39771	30.7
86.09654	207.5
91.0526	154.5
93.06998	249.2
95.08472	727.2
95.39635	17.4
96.93433	51.0
97.10076	616.7
99.07918	76.8
99.98465	27.0
101.06129	60.6
101.09293	77.6
105.0675	207.5
107.08704	156.0
107.11593	8.4
109.10139	670.1
109.16092	9.0
111.08096	77.1
113.13184	34.6
114.10281	103.1
117.06792	136.9
119.08527	116.0
119.72603	12.0
121.06534	95.7
121.10189	841.1
121.14699	11.0
121.39208	37.5
123.07884	74.3
123.11816	158.6
125.09163	184.9
127.07452	134.3
129.24902	12.4
131.08214	155.0
132.08609	129.3
133.06242	41.6
133.10089	351.3
133.12715	26.1
135.07933	130.5
135.11487	105.7
136.9903	50.7
137.13167	58.6
137.50745	14.1
139.11113	66.4
143.14244	162.9
145.1031	85.9
147.08214	181.6
149.09685	124.6
149.13246	386.4
151.1091	98.5
151.1479	171.5
153.0883	158.3
153.11722	8.2
155.08354	102.9
155.31918	27.1
157.09767	288.3
157.13676	43.0
159.1165	600.2
159.15707	14.0
159.18777	5.0
159.51636	23.4
161.09727	161.9
161.13097	106.6
163.10791	125.0
163.14793	207.2
163.17963	5.0
165.16374	167.9
167.10767	60.4
167.14326	213.3
167.1806	14.8
171.08316	138.6
173.09819	59.0
175.14314	61.8
177.12576	139.1
177.16148	100.2
181.0992	56.3
181.11876	51.0
185.08162	158.3
186.0799	69.8
186.86555	86.0
186.89653	6.0
187.1489	270.0
189.1675	113.4
190.13684	166.8
191.11382	66.2
191.13757	174.1
191.17841	277.7
193.12236	402.2
193.15714	94.1
193.19119	66.9
193.36055	20.9
193.60692	18.8
195.14044	41.8
195.17422	16.2
195.76114	12.2
199.11092	31.1
199.14783	190.0
201.16397	176.0
203.09123	272.7
203.18068	275.7
203.92569	13.2
205.11971	170.7
205.15681	110.4
205.19051	38.9
206.46776	17.1
207.13565	35.4
207.16907	200.1
209.11362	52.1
209.1523	485.4
209.186	98.0
215.18088	193.4
216.17834	74.3
216.21324	5.0
216.37892	17.7
217.12006	111.7
217.15973	146.9
217.19635	237.0
217.61194	48.1
219.14053	227.1
219.20586	212.3
221.14771	34.8
221.19167	71.1
221.22458	207.6
223.16779	280.3
225.17395	127.0
225.21225	11.5
227.14412	54.0
227.17851	131.5
227.97658	5.0
229.15414	63.0
231.17853	30.5
231.20667	57.4
231.31915	17.4
233.14906	152.1
233.1884	216.7
235.16714	306.5
235.23819	118.4
237.0116	65.2
237.12918	45.0
237.18306	264.1
237.58479	7.0
238.18022	11.4
241.06551	28.0
243.21321	211.3
244.21817	11.0
245.15367	230.0
245.22459	12.0
247.20186	111.0
249.14066	95.0
249.22449	57.1
249.25452	12.1
250.31215	8.8
250.93437	35.5
251.19632	140.3
259.17178	104.8
259.20395	110.3
260.1821	63.0
260.20517	113.5
261.18713	12.1
263.19806	143.1
263.27402	150.4
264.16867	15.0
265.20755	152.8
269.18295	155.4
269.22098	129.6
271.24222	155.6
273.18506	67.1
273.25375	98.2
275.20139	61.0
275.27057	81.1
277.1817	125.0
277.22409	18.5
277.42755	25.4
279.23285	116.0
279.62665	24.7
279.83838	10.7
280.30673	37.4
281.21841	68.1
283.19724	90.0
283.25598	48.8
285.25504	211.0
287.19247	69.8
289.12064	33.0
289.21057	113.6
289.28769	229.0
289.86023	17.0
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293.11978	41.4
293.24338	298.4
294.18094	114.0
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297.25659	98.7
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301.25516	7.3
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302.185	7.0
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303.26456	258.4
303.31653	12.1
305.24728	66.2
306.00549	8.0
307.56479	36.4
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311.23514	90.0
311.27176	7.0
311.68256	7.2
313.28641	69.4
313.53983	20.2
315.22589	136.3
315.26239	195.3
317.24518	177.1
318.29309	63.1
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320.26294	45.9
320.30054	87.4
321.08789	52.5
321.16034	9.6
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322.28354	111.5
325.25259	226.3
326.0946	48.3
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327.30133	100.6
329.24527	228.8
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331.25909	67.3
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332.25986	77.0
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333.27725	647.1
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335.35275	10.0
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337.28366	76.0
339.26218	88.2
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341.28378	27.4
343.26208	532.7
344.94858	24.7
345.27731	51.1
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350.85876	42.7
353.28754	46.3
355.0405	30.2
355.07025	133.7
355.30807	70.1
355.88464	15.1
357.27435	249.2
357.31186	69.4
358.27664	33.0
361.27228	113.1
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362.3042	36.5
363.32501	112.2
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373.06619	64.4
373.26801	80.1
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377.34296	71.9
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383.83313	101.7
385.30743	87.4
389.29819	39.4
389.65509	35.0
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397.33917	92.2
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399.35251	15.3
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403.36118	101.4
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424.37219	60.7
424.51877	51.1
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427.81931	20.5
431.34329	83.3
431.38724	1708.2
431.80087	24.6
432.14749	9.2
432.38113	469.5
432.46384	13.6
435.40723	26.1
441.37177	4706.8
441.65268	21.7
441.86008	37.2
442.30591	30.0
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442.64249	20.6
442.68637	30.5
443.24417	166.0
445.3316	11.1
445.36346	49.0
445.78922	74.2
446.3743	12.1
459.29507	28.3
459.38123	2818.5
459.46735	59.0
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459.63147	16.8
460.01044	19.1
460.3902	476.6
461.04034	42.0
476.96826	14.5
477.17697	113.2
477.28302	227.8
477.39209	5995.5
477.5455	19.0
477.67468	21.0
477.90518	32.8
477.94846	49.2
478.00162	25.8
478.03986	29.2
478.10043	65.0
478.32675	1010.2
478.397	508.7
478.46545	6.1
478.53406	15.0
478.65549	23.6
478.81543	19.2
479.01645	8.1
479.67572	20.1
479.79828	16.9
490.29773	15.1
506.35931	49.1
541.3277	11.3
655.39801	28.0
698.24738	27.1
706.41449	17.1
782.41785	14.3
851.02704	56.0
1134.97205	174.3
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IBY
PEPMASS=477.394653
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 42.0842; sirius atomic difference: 4C, 10H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IBY
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IBY
SCANS=2505
ADDUCT=[M+H]+
EXACTMASS=476.387353320313
FORMULA=N/A
SPLASH=splash10-004l-2344900000-b7ae5f96ba4d5324eba8
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
41.25841	21.1
43.05456	559.1
43.27953	23.0
46.06549	280.7
46.09745	9.9
55.05408	128.6
57.07076	238.8
66.04688	142.1
67.05455	751.9
67.09101	17.0
69.06981	336.7
69.09528	16.2
71.08504	369.9
71.13224	5.0
74.09669	175.1
79.0551	73.0
81.06971	1325.3
83.08588	715.0
85.06549	151.9
85.1013	258.5
86.09473	354.4
91.05334	259.2
93.07127	228.2
95.0861	774.1
95.13522	8.1
97.06501	129.2
97.10092	263.0
97.35118	28.8
97.49525	62.5
99.07721	114.1
104.10352	72.4
105.07069	155.5
107.08624	173.1
109.06335	121.4
109.1004	379.4
110.10277	87.9
111.07915	207.7
111.10995	35.2
111.30003	10.3
111.90682	19.3
115.07403	149.3
117.06744	22.1
119.0857	265.2
121.10042	447.8
123.07719	59.8
123.11691	780.8
123.15886	12.4
123.5088	15.1
123.59383	18.1
123.62473	18.2
125.08656	158.8
125.13063	96.8
127.00371	76.0
131.08426	164.7
133.06371	115.0
133.10138	205.9
135.03494	51.3
135.07654	46.5
135.11557	467.0
135.15388	17.2
135.2094	16.0
135.51283	23.0
137.09354	104.5
137.13078	231.0
139.11255	31.9
141.12503	414.0
141.17764	8.0
143.08331	112.8
143.12286	10.4
144.09377	35.1
145.06329	71.0
145.10063	441.4
145.16605	16.1
147.42255	26.5
149.09435	144.9
149.13162	284.8
149.18001	5.0
151.1452	117.6
153.08997	377.6
153.1391	15.2
154.13133	206.4
155.108	70.6
157.10216	46.4
159.11615	232.7
161.09641	52.9
161.1304	154.5
161.51215	27.2
162.1324	49.1
163.14873	235.1
165.09085	102.0
165.12856	111.6
165.16223	184.0
165.85997	29.0
166.06558	8.2
167.10533	173.5
170.99231	164.7
171.05493	9.0
171.10216	161.2
171.14597	9.1
172.00085	72.5
173.13519	51.0
175.14938	142.6
177.12077	52.6
177.16083	76.4
178.12767	52.1
179.14339	58.3
181.0224	114.3
181.10205	84.4
181.12428	85.8
182.12379	121.6
183.1171	230.2
183.1787	6.2
184.07153	88.8
185.00299	116.2
185.09541	56.2
185.12958	178.7
187.14943	354.3
188.14891	100.3
189.13918	127.1
189.15791	85.6
191.14256	44.4
191.17705	46.7
193.15744	175.1
193.1962	58.0
195.13864	75.4
196.1723	104.9
197.12537	158.2
199.14496	212.7
200.15321	90.3
201.07841	219.9
201.13013	127.2
201.1581	47.3
203.1429	27.4
203.177	213.2
204.10092	67.3
205.01114	85.3
205.15938	201.2
207.17751	9.0
209.15187	225.5
209.56444	54.7
211.06189	88.4
213.16277	69.4
215.1436	216.8
215.18106	472.4
215.24837	6.1
215.32486	10.1
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217.15712	447.5
217.19264	87.6
219.17535	110.6
219.21011	25.7
221.08263	25.4
221.14807	244.7
221.18161	71.2
221.22598	241.1
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222.1918	58.9
222.50237	65.0
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223.14339	192.3
223.16792	307.5
224.17064	32.0
224.2562	57.5
225.162	66.8
227.14357	95.1
229.15413	13.5
229.19749	221.1
231.13326	66.1
231.1617	35.7
231.20885	124.6
231.6611	30.3
233.08868	81.3
233.18886	236.5
235.16858	368.3
235.24373	90.1
235.28085	6.1
237.17921	65.3
238.18874	17.9
240.17654	65.2
243.17641	44.0
243.20717	139.6
245.15335	105.3
245.53558	16.2
247.20941	106.9
247.23898	54.4
249.1398	23.6
249.18419	118.1
249.2596	110.9
250.17795	21.7
251.20158	488.0
252.20105	16.1
255.33194	46.7
257.22644	279.5
258.22876	86.0
259.07446	150.2
259.16748	160.2
259.20996	59.7
259.23956	45.2
261.12616	63.1
261.2186	506.0
263.16693	264.9
263.20053	230.0
263.26669	137.1
264.16983	87.4
264.52548	44.8
265.21405	565.5
265.505	33.0
266.20316	56.7
269.05859	45.9
269.22894	129.2
272.50562	49.7
273.18823	137.5
273.26025	96.7
273.46939	34.2
273.88229	30.5
275.20059	30.1
275.24243	41.2
275.27689	309.1
275.38672	24.1
277.21338	16.1
279.22885	384.4
280.03708	35.6
280.23819	48.1
280.26645	66.3
281.04797	31.7
282.05151	68.0
283.23264	42.0
285.22092	35.1
287.28043	82.6
289.25296	49.2
289.293	183.1
289.36301	9.4
291.23007	108.1
293.24911	358.4
293.37653	24.0
294.88068	68.6
297.22812	72.4
297.25494	40.0
299.22873	104.3
299.27322	238.2
301.21326	47.5
301.99478	21.0
303.22238	73.1
305.24765	212.6
305.28317	96.0
305.34427	38.2
306.24966	16.5
307.23755	55.7
307.26044	206.6
307.29721	12.2
309.85068	44.2
311.24301	36.5
311.27594	60.1
311.85254	27.4
312.23743	67.5
312.27484	6.0
312.82477	22.0
313.24728	213.9
313.28625	30.6
313.93488	5.2
315.22845	229.1
315.27032	487.3
315.30038	178.8
315.61917	15.0
315.77966	64.0
317.28333	54.1
318.02115	49.8
319.26547	159.3
321.27631	207.5
325.24905	19.0
325.28589	123.9
327.23044	129.9
328.10837	38.0
328.23615	103.7
329.25052	527.2
329.27878	275.8
330.25085	103.3
331.25516	205.1
331.29202	21.0
333.23743	33.0
333.27756	658.5
333.35077	6.8
333.46051	14.9
333.98056	7.0
334.28006	55.6
334.3049	18.0
334.45636	70.4
335.29385	817.6
335.53943	13.1
336.00461	26.0
337.28891	130.6
337.81921	147.6
339.27332	187.8
340.26984	11.2
341.28317	166.2
341.34842	10.3
343.26205	529.9
343.29825	185.9
343.95547	20.3
344.26526	184.1
345.13678	122.7
345.27258	72.0
345.30878	152.4
347.26227	319.2
347.29236	582.7
348.29834	20.8
349.30667	119.2
351.24887	126.4
351.30045	5.0
353.28519	75.4
353.82172	49.1
354.28906	65.8
355.06671	61.2
355.3273	13.6
357.27258	236.0
357.32254	75.0
358.28662	219.5
358.34714	5.1
359.11197	10.2
359.29193	45.0
360.16931	63.7
361.27499	586.0
361.31061	328.8
361.36548	10.0
362.496	22.6
363.32532	147.8
365.2702	106.9
369.3078	9.4
371.29626	304.0
371.7886	129.1
372.86813	103.4
373.32431	38.1
375.18036	74.7
375.28873	200.5
375.32382	108.0
375.40741	19.2
375.5824	46.0
376.33032	152.9
377.34601	58.8
379.27942	260.2
379.95572	12.2
383.31961	10.7
385.3038	122.8
386.34518	119.6
387.32495	90.9
387.36664	6.0
388.55161	25.0
388.69687	151.0
388.76071	7.5
388.96399	20.2
389.29886	102.2
389.34192	118.5
392.73206	20.5
393.29767	122.9
399.31921	82.6
399.35938	166.2
399.8194	54.4
401.59488	76.4
402.26389	21.6
403.35947	30.0
404.24643	50.0
405.16339	21.1
405.34595	77.5
407.25912	40.8
413.37405	251.1
413.80814	182.7
413.84128	218.2
413.88263	10.0
414.35678	25.1
414.67538	25.6
415.34937	109.2
415.43347	27.7
416.34122	22.2
417.29956	56.1
417.375	1456.7
417.52731	35.4
417.85458	43.5
417.91797	13.0
418.37582	463.8
418.5723	15.5
419.25555	40.0
423.36209	1329.1
423.44522	12.0
423.98273	30.0
424.2261	27.1
424.35858	171.5
425.33893	156.2
425.39713	10.1
427.3497	180.5
427.82104	158.4
431.38812	1426.1
431.70984	10.7
432.34402	25.0
432.38589	127.3
432.75745	42.9
434.61801	42.9
437.16312	29.7
441.31503	81.4
441.37177	5803.0
441.47232	40.1
441.61249	23.1
442.12759	48.5
442.25626	27.4
442.32898	57.8
442.36923	770.4
442.42896	29.8
442.51181	16.0
442.85541	16.6
444.16534	40.2
445.34738	18.2
445.79535	23.6
446.34604	9.0
447.12579	58.0
447.2034	119.2
447.25534	18.0
459.28842	41.9
459.32205	69.0
459.38132	4055.9
459.90735	56.7
460.01907	14.0
460.08246	5.5
460.25031	9.1
460.3013	5.2
460.38864	467.5
460.47418	17.2
460.70551	26.0
468.18811	114.9
470.91757	13.3
477.27438	136.1
477.3277	288.2
477.39172	6582.2
477.58472	19.3
477.75952	70.5
477.81961	46.1
477.86594	29.2
477.8956	44.2
477.9425	11.6
478.06308	25.6
478.13986	54.0
478.17096	21.7
478.23923	114.1
478.32855	828.9
478.39398	904.0
478.68735	5.1
478.8396	31.1
479.22061	62.4
495.673	29.0
506.36752	68.2
528.55823	10.1
592.65515	14.3
724.59442	37.6
858.49316	16.0
1136.40552	7.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IBZ
PEPMASS=478.254517
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 42.944; sirius atomic difference: -2C, -7H, 3N, 2O; buddy atomic difference: -2C, -7H, 3N, 2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IBZ
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IBZ
SCANS=2506
ADDUCT=[M+H]+
EXACTMASS=477.247216601563
FORMULA=N/A
SPLASH=splash10-0300-0012911000-6b958e0ceabae9ffa3d0
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
136.20683	44.5
137.0213	9.2
138.02962	11.9
140.04314	17.0
141.1537	84.7
142.10152	89.8
143.14102	467.5
144.09558	2.2
145.30508	79.2
146.21437	77.9
147.11359	149.5
148.11478	68.2
149.05896	13.9
150.11594	4.6
151.05829	7.0
152.25623	20.1
153.11438	31.7
154.12921	18.4
155.10144	209.1
156.1588	16.5
157.14992	139.9
158.04974	295.6
159.31454	79.8
160.08411	5.2
161.18329	23.9
163.18753	7.0
164.24033	39.6
165.0005	185.9
166.0318	25.8
167.27316	64.0
169.07993	196.9
170.21443	157.9
171.14964	331.3
172.14116	67.3
173.13605	240.5
174.16899	24.1
175.1037	627.7
176.16589	23.3
177.20883	27.1
178.4205	30.5
179.10634	94.8
180.19145	92.7
181.2328	105.1
182.12883	67.6
183.1559	190.3
184.10051	56.0
185.17523	84.0
186.11028	414.2
187.15628	178.9
188.16678	85.9
189.18326	52.7
190.2238	79.6
191.26437	85.0
192.09685	57.4
193.15457	35.8
194.14307	30.7
195.22969	100.0
196.20769	35.0
197.17365	57.6
198.16335	179.0
199.24326	128.2
200.17654	52.8
201.22556	281.4
202.2021	35.6
203.11172	11.3
204.12671	94.0
205.19894	42.7
206.20554	101.4
207.40265	75.4
208.18985	96.6
209.12891	194.5
210.15616	48.0
211.35657	64.5
212.39227	189.1
213.1496	165.9
214.11002	470.0
215.20319	224.4
216.36537	110.3
217.23236	144.0
218.18385	246.8
219.2229	81.8
220.13255	78.7
221.16367	165.3
222.1514	36.8
223.11087	108.6
224.13292	113.2
225.14609	70.7
226.13971	87.0
227.14883	66.4
228.1808	98.5
229.21069	254.7
230.21436	82.9
231.35037	63.8
232.20703	244.9
233.19958	101.9
234.22829	66.4
235.31531	86.7
236.20593	73.8
237.27182	131.1
238.18689	42.8
239.20197	125.1
240.12407	121.6
241.01663	47.6
242.16977	171.7
243.1252	255.3
244.16391	221.5
245.14188	83.8
246.25696	347.8
247.24979	112.0
248.18991	110.2
249.23618	199.3
250.39279	60.6
251.22131	172.5
252.15219	176.4
253.19998	151.8
254.22052	86.6
255.24347	182.1
256.16028	145.2
257.27582	73.1
258.23987	114.4
259.17221	117.3
260.14886	428.4
261.22809	216.9
262.22775	79.8
263.25919	178.8
264.28781	188.3
265.26346	142.2
266.21011	41.6
267.26038	33.5
268.08777	283.0
269.08588	171.6
270.29111	93.3
271.30478	162.2
272.14941	200.0
273.25668	142.6
274.23624	226.0
275.25885	142.6
276.25421	179.6
277.19986	305.3
278.27371	154.7
279.15015	5821.7
280.0957	701.1
281.1246	174.8
282.1402	205.1
283.25543	126.6
284.20612	176.9
285.2998	93.1
286.24539	84.6
287.25516	169.7
288.21866	218.4
289.241	214.7
290.20306	130.0
291.37704	114.4
292.19675	267.7
293.16901	145.8
294.23325	219.5
295.26855	175.2
296.29654	124.0
297.29559	150.7
298.22052	95.1
299.216	168.4
300.69101	228.4
301.31891	148.9
302.31815	77.5
303.30521	257.6
304.28766	216.8
305.18323	219.4
306.22061	218.5
307.35352	149.4
308.20157	130.5
309.30865	284.0
310.13986	2870.9
311.22223	401.0
312.2612	235.6
313.2438	310.1
314.25674	198.6
315.27689	143.2
316.25516	222.0
317.30096	102.4
318.30215	77.7
319.23911	82.8
320.30933	138.3
321.27408	153.7
322.38742	254.6
323.34756	149.9
324.20557	81.5
325.2009	226.2
326.19797	268.7
327.28156	120.7
328.37076	140.4
329.28293	272.3
330.10791	258.6
331.04364	200.3
332.20895	215.3
333.23291	185.9
334.27402	145.8
335.52228	421.6
336.52725	164.1
337.19656	307.3
338.17664	296.0
339.3273	248.1
340.58801	354.7
341.25793	769.1
342.27896	243.4
343.29526	479.5
344.28955	812.1
345.26205	925.9
346.22922	448.7
347.29126	365.5
348.30121	295.9
349.42752	119.0
350.39264	225.6
351.26447	128.5
352.33359	296.5
353.34811	455.1
354.38095	259.0
355.20575	90.2
356.35065	297.3
357.58264	158.2
358.38351	173.4
359.31076	208.7
360.44797	199.8
361.20987	336.7
362.26138	233.8
363.31796	431.2
364.30194	336.8
365.24442	303.8
366.21954	385.1
367.29135	392.3
368.51361	328.2
369.32132	273.4
370.39896	511.0
371.27426	321.8
372.48334	536.1
373.2908	545.7
374.2886	315.1
375.48587	431.6
376.23685	218.2
377.20947	387.8
378.1991	281.4
379.17236	1131.3
380.04498	428.8
381.08728	450.6
382.28183	557.9
383.37125	229.1
384.25165	172.8
385.31204	352.4
386.23743	240.2
387.14355	290.4
388.08218	290.0
389.08984	233.9
390.08276	456.5
391.20026	161.3
392.01343	391.8
393.13742	331.5
394.03207	434.0
395.0325	298.3
396.30582	463.0
397.17856	264.3
398.09216	526.6
399.27155	506.5
400.15295	374.3
401.24329	499.8
402.21478	557.4
403.35547	406.9
404.37701	373.7
405.43704	398.3
406.28635	332.3
407.42456	627.8
408.51605	455.3
409.30075	427.2
410.10831	219.9
411.07324	409.1
412.0748	382.8
412.98819	392.5
414.01895	826.5
415.07437	756.8
416.02438	486.5
416.9924	353.6
417.97778	530.6
419.10638	724.6
420.07452	432.6
421.1467	525.1
422.06369	283.1
423.05548	393.8
424.0303	502.1
425.01654	513.6
426.06384	441.0
427.07367	369.5
428.03806	547.6
428.97339	716.1
429.89093	1186.2
430.84912	673.9
432.29962	3874.3
433.34354	2556.9
434.32144	803.9
435.4212	1185.6
436.44193	462.6
437.41617	985.5
438.48141	867.9
439.86401	881.5
441.07385	786.4
442.12292	1641.0
443.20245	1745.7
444.10623	1577.8
445.19931	847.1
446.22849	791.6
447.151	1112.1
448.14465	977.5
449.03442	1204.9
450.06519	1212.4
451.1709	3066.1
452.12183	1372.6
453.0054	613.9
453.72281	415.8
454.35901	962.6
455.42688	1219.2
456.52737	2281.7
457.49402	1804.6
458.31937	997.5
459.34741	1574.7
460.40698	4710.1
461.38733	5752.7
462.48468	1868.1
463.58673	2042.4
464.47159	1622.3
465.29205	1130.9
466.47342	3376.2
467.41541	2239.7
468.24783	1687.3
469.51849	13189.3
470.47723	12775.4
471.29196	1955.5
472.28345	3287.1
473.33643	851.8
474.32996	147.9
475.42249	8.8
476.32257	38.3
478.05225	149.6
479.13699	220.5
480.08286	82.3
481.20392	5.2
482.79901	76.1
483.99661	137.5
485.06458	79.9
486.61899	176.1
487.39056	315.3
488.44113	248.0
489.47098	198.7
490.43326	73.6
491.41312	99.8
492.65649	547.8
493.44846	304.0
494.37189	196.0
495.29587	249.5
496.19702	216.4
497.39844	115.7
498.25928	285.3
499.18872	253.3
500.18488	275.3
501.52597	996.7
502.41193	310.4
503.2814	272.7
504.18863	233.2
505.2977	100.0
506.51791	166.8
507.47479	199.9
508.43915	78.0
509.5386	178.0
510.51633	164.7
511.5144	186.2
512.57605	136.5
513.48767	311.4
514.45874	196.8
515.53455	255.4
516.26447	247.7
517.39307	256.4
518.39423	90.6
519.57599	212.4
520.59229	417.7
521.47858	237.4
522.48901	166.9
523.5437	283.9
524.91302	299.5
526.22772	146.1
527.36707	290.1
528.34589	234.4
529.323	148.5
530.26294	203.1
531.34454	347.3
532.38586	204.7
533.47961	311.0
534.55261	218.5
535.57239	166.7
536.45862	192.8
537.3783	403.5
538.39441	278.1
539.29303	191.0
540.36676	242.3
541.45801	238.9
542.46063	504.6
543.48016	243.1
544.68024	337.3
545.47229	224.7
546.45935	193.7
547.38794	253.7
548.31982	206.6
549.23419	302.3
550.38312	395.1
551.61914	395.8
552.35236	190.2
553.16492	273.4
554.20526	268.7
555.4483	221.8
556.67047	165.9
557.50665	419.2
558.41327	119.6
559.4574	334.6
560.51965	199.5
561.69879	275.4
562.59814	165.8
563.58405	176.1
564.51208	238.4
565.38568	334.9
566.68304	289.8
567.69946	254.5
568.39478	124.5
569.42139	290.2
570.36438	212.1
571.3512	144.5
572.45068	274.0
574.02448	234.8
575.13373	137.5
576.18182	162.2
576.8891	172.7
577.66455	321.9
578.3139	155.6
579.4458	293.1
580.47369	145.4
581.59509	263.7
582.35754	81.2
583.10193	186.6
584.25391	198.4
585.39349	210.4
586.35999	253.9
587.17413	229.4
588.45972	314.4
589.40991	93.5
590.4198	197.0
591.29388	159.4
592.39099	73.0
593.2373	128.7
594.30139	235.5
595.39996	261.8
596.47388	338.2
597.36224	354.9
598.53418	285.5
599.47418	362.7
600.33698	153.2
601.36987	169.7
602.31958	150.1
603.21313	155.4
603.82867	60.4
604.80536	285.4
605.51849	82.3
606.59686	134.4
607.20898	46.2
608.15283	138.7
609.24799	189.5
610.07495	109.9
611.27521	419.8
612.38806	534.1
613.37347	272.9
614.44702	276.4
615.35931	476.9
616.40851	329.7
617.44965	232.9
618.52118	274.4
619.4082	45.0
620.4187	171.9
621.38745	271.1
622.58368	167.0
623.53186	214.9
624.65637	250.1
625.79065	138.1
627.04706	213.5
628.06201	116.6
629.34747	527.8
630.47961	237.8
631.62024	210.1
632.63092	154.8
633.64062	77.4
634.48059	78.1
635.6156	132.9
636.69049	90.7
638.09662	200.0
639.21503	230.1
640.47278	210.8
641.23804	142.0
642.49799	132.3
643.44598	623.4
644.42999	370.4
645.44995	320.1
646.38599	242.4
647.43372	142.3
648.39032	123.5
649.05469	11.3
650.255	86.6
651.48975	120.5
653.03497	494.1
654.18402	205.7
655.4292	142.8
656.52081	45.4
657.37994	123.0
658.38208	42.5
659.50641	93.0
660.66034	152.0
661.51654	64.6
662.44843	31.0
663.45258	40.4
664.44604	85.6
665.60107	230.0
666.32886	99.5
667.43744	163.3
668.76086	80.8
669.74084	105.7
670.53198	109.4
671.44702	102.1
672.52368	237.0
673.49976	105.9
675.13544	219.1
675.85144	8.7
676.50214	50.2
677.46637	44.0
678.53638	53.4
679.51031	51.2
680.43951	245.3
681.3631	429.7
682.31378	208.2
683.37207	189.7
684.29846	74.3
685.38434	142.5
686.43793	98.6
687.88409	134.0
688.65729	30.9
689.367	114.4
690.44543	54.7
691.42743	77.9
693.19513	98.1
694.38971	52.9
695.34631	161.0
696.36005	79.3
697.47955	134.1
698.38165	1572.3
699.33319	514.5
700.43481	26.1
701.53925	33.0
702.5166	42.8
703.45038	36.7
704.534	185.0
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718.54181	56.3
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729.57916	76.1
730.52283	68.1
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732.27332	69.4
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773.57916	86.3
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782.42682	97.1
783.46002	133.1
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785.46741	28.1
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794.32703	162.7
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902.55182	58.5
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937.02942	21.9
937.67401	22.1
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940.76862	18.8
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951.6861	7.9
956.1026	21.2
958.66919	64.4
959.66382	47.5
960.68439	30.1
963.78491	22.6
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967.6311	3.0
969.48712	5.7
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988.68982	3.5
989.9024	5.3
997.62054	5.2
1000.91284	3.1
1001.84552	13.2
1006.91589	9.5
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1085.5874	8.8
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1133.91272	3.3
1157.68042	10.4
1158.52563	4.4
1178.5636	9.3
1247.04297	9.7
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IC0
PEPMASS=478.293002
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=33.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 42.9825) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IC0
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IC0
SCANS=2507
ADDUCT=[M+H]+
EXACTMASS=477.28570181
FORMULA=N/A
SPLASH=splash10-004r-0235900000-f77d0c1918b24fba229a
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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473.20383	17.0
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480.28799	66.0
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520.35803	28.0
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593.29657	26.0
624.26831	26.0
626.14117	27.0
687.3468	44.0
721.17365	16.0
831.47394	17.0
1499.47644	16.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IC1
PEPMASS=478.293244
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=33.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 42.9827; sirius atomic difference: -3C, 2H, 1N, 2O, 1P) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IC1
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IC1
SCANS=2508
ADDUCT=[M+H]+
EXACTMASS=477.2859443
FORMULA=N/A
SPLASH=splash10-004r-0326900000-96e1a7705011a7762ac1
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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91.0551	13.0
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101.0596	27.0
121.10041	33.0
123.08135	34.0
125.0996	28.0
132.10112	18.0
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142.02927	15.0
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154.00687	15.0
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166.77238	21.0
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620.32141	15.0
642.27502	16.0
680.24097	15.0
743.31976	22.0
1904.23621	14.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IC2
PEPMASS=478.294297
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=33.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 42.9838; sirius atomic difference: -4C, 1H, 3N, 1O, 1S) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IC2
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IC2
SCANS=2509
ADDUCT=[M+H]+
EXACTMASS=477.28699671
FORMULA=N/A
SPLASH=splash10-004r-0545900000-c1ff8f98b8b86106c470
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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81.07333	75.0
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107.08594	50.0
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487.22418	33.0
491.29773	23.0
495.22003	17.0
576.22455	25.0
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587.35962	26.0
594.80695	18.0
688.31079	17.0
730.38184	24.0
738.42126	34.0
1044.31885	16.0
1242.41626	17.0
1502.85803	15.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IC3
PEPMASS=478.387909
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 43.0774; buddy atomic difference: 3C, 9H, 1N, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IC3
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IC3
SCANS=2510
ADDUCT=[M+H]+
EXACTMASS=477.380608935547
FORMULA=N/A
SPLASH=splash10-03fu-0136900000-93ab51543ff4759179d2
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap Velos
IONIZATION=ESI
CHROMATOGRAPHY=LC
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101.11768	7.9
102.16658	7.6
111.21906	19.7
113.03493	8.8
115.16551	8.0
116.29104	7.9
119.12917	5.9
121.09442	33.1
122.07504	35.4
123.1309	91.1
124.0053	9.6
125.02769	4.2
129.09323	6.2
133.20802	7.6
135.95886	6.4
137.02359	30.1
138.08395	25.1
139.01355	15.7
140.26773	3.5
141.15681	9.6
143.02643	17.0
150.06723	10.3
151.10861	38.1
152.08615	28.7
154.07318	16.3
155.0475	41.3
156.41235	6.7
157.0816	32.9
158.92191	37.9
161.27467	3.3
164.09911	6.1
165.00151	18.5
167.98801	38.5
168.93155	91.4
169.82782	44.6
171.27585	12.1
173.33557	3.5
175.02451	17.8
176.16638	19.1
177.16199	17.0
179.34523	19.8
180.74194	56.6
183.08923	13.0
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192.00211	9.0
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193.98877	8.2
195.06712	28.6
196.07491	4.6
197.06152	60.9
197.87283	7.3
199.18967	9.9
200.28348	2.8
204.06323	3.7
205.05026	54.8
206.10867	12.0
207.02599	8.7
208.12564	8.5
209.15381	15.9
210.02286	6.3
211.14279	66.5
212.13675	27.8
213.03653	15.8
215.18774	14.3
216.74643	15.1
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220.19745	4.5
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222.21408	24.9
223.2388	40.4
224.29041	6.8
226.13849	7.3
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230.1308	7.8
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233.25739	33.1
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237.22211	42.5
238.18237	22.9
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240.23978	7.8
241.11697	120.5
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249.87732	17.5
251.07181	59.8
252.11807	22.8
253.10925	50.1
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258.29318	8.6
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263.12094	69.5
264.28287	19.9
266.43918	21.2
267.26736	108.5
268.06723	10.1
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270.36893	18.2
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272.09219	13.0
275.22104	63.2
276.31039	12.9
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278.1405	18.8
279.10422	22.9
280.38788	41.8
281.11475	23.8
282.03918	41.1
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283.94061	17.2
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287.32217	9.6
289.29645	11.8
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292.32449	62.3
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294.09003	37.0
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301.27509	28.8
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303.33072	20.5
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306.0665	52.0
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309.31546	17.4
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316.49078	4.3
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320.63843	11.2
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322.54996	6.7
324.31079	28.4
325.21933	2.6
328.43152	8.2
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330.15247	102.6
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335.20618	70.8
336.22534	14.5
337.24051	11.2
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339.30029	37.2
340.1257	3.6
342.06161	104.3
343.09973	1184.5
344.08426	21.0
345.23062	69.1
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347.29568	191.7
348.95453	351.0
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351.51343	12.9
352.33594	4.1
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354.35831	12.9
355.27893	7.1
356.26227	5.4
357.17026	151.0
358.21655	19.9
359.19095	7.8
360.08884	25.1
361.26535	27.6
362.28113	47.6
363.27643	68.1
364.25137	112.0
365.26175	103.8
366.16275	19.5
367.75955	22.0
369.4231	26.0
370.47327	6.0
371.25131	31.1
372.4115	28.8
373.34531	18.0
375.28769	22.1
376.39832	39.5
377.24371	39.0
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379.25278	46.7
380.39987	8.6
381.36493	7.3
383.63129	18.3
384.35388	2.9
385.20288	22.0
389.16602	56.6
390.26459	80.4
391.30795	276.3
393.09161	148.8
393.92664	89.6
395.92798	20.2
397.1489	134.0
398.17178	10.3
399.28754	30.6
400.25778	37.8
401.31302	24.0
402.49756	23.8
403.38092	47.3
404.20712	136.0
405.30429	279.7
406.29306	4.8
407.34738	53.4
409.21008	44.3
410.24741	3.3
411.28171	68.0
413.16962	4.1
415.06448	36.6
416.4126	40.4
417.36362	69.7
418.21896	422.5
419.21729	326.3
420.24835	155.7
421.32486	79.7
422.35495	17.7
423.22797	38.1
425.34402	8.2
427.18616	103.9
430.37408	17.0
431.41626	5.2
432.36017	92.6
433.4744	43.9
435.2543	100.4
436.14163	61.4
437.08301	43.4
438.20108	22.8
441.13657	39.1
442.215	108.1
443.28601	139.5
444.35843	102.7
446.35739	99.7
447.35986	41.7
448.36206	17.0
449.43289	13.0
450.2804	19.7
451.4155	5.0
452.24756	12.6
455.12021	12.5
456.1124	12.4
457.63477	15.7
458.35706	19.4
459.40701	204.7
460.39728	1194.5
461.26901	607.9
462.02155	92.3
463.14117	14.8
463.9613	3.7
467.52304	14.6
469.63174	82.3
475.18311	11.8
477.37286	419.9
478.41861	542.7
479.36099	156.7
480.02103	4.9
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IC4
PEPMASS=478.388367
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 43.0779; buddy atomic difference: 3C, 9H, 1N, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IC4
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IC4
SCANS=2511
ADDUCT=[M+H]+
EXACTMASS=477.381066699219
FORMULA=N/A
SPLASH=splash10-03dl-0126900000-6be65c8e30e3baab8323
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap Velos
IONIZATION=ESI
CHROMATOGRAPHY=LC
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99.07551	7.4
102.09126	14.3
109.10114	46.3
111.10705	12.2
112.90558	4.8
115.11264	10.6
118.75284	7.8
123.064	69.9
124.01138	5.8
124.93893	10.7
127.08661	24.6
131.27477	17.8
134.84808	3.5
137.12714	30.3
138.09727	49.3
139.14468	59.3
139.86162	9.1
140.48933	11.7
143.24046	3.1
144.18007	5.7
148.92905	10.8
151.00946	79.6
151.92679	2.2
153.02255	6.5
154.26328	14.2
157.95236	5.2
163.01611	34.9
164.02551	4.9
165.14066	3.1
167.19699	12.0
168.18428	12.1
169.1503	76.9
169.90733	3.4
173.11275	6.2
175.95438	5.7
177.08978	10.3
178.11743	9.3
179.25095	37.8
180.10371	9.1
181.04465	55.0
182.79968	37.4
184.09206	7.8
184.90755	3.8
187.57764	11.3
190.18369	9.1
191.25995	13.1
192.29715	24.9
193.09096	54.9
194.27617	19.9
195.41719	40.2
197.04367	47.4
199.14795	16.2
203.07715	26.6
204.24423	11.1
206.06375	4.1
207.24731	46.0
209.26056	12.7
211.21613	14.5
212.11041	10.1
213.46353	27.2
214.28629	14.5
215.43726	3.0
218.0921	16.9
219.21991	57.4
220.22269	44.8
221.32303	24.3
222.43332	24.6
224.46967	7.0
225.14301	40.0
227.28629	24.6
229.19193	10.5
230.22168	2.7
231.74707	30.9
233.13251	26.6
234.23636	28.8
235.21695	10.3
238.17307	4.4
239.14154	62.8
241.25858	82.9
243.1593	38.4
244.13989	12.7
247.17828	14.0
248.27924	40.1
249.10883	17.2
250.54611	30.4
251.28934	39.9
253.26263	14.2
254.12888	3.5
255.31204	46.3
256.36865	38.5
257.07785	21.6
259.25034	17.7
262.69083	68.6
263.42221	3.0
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267.34131	15.6
269.18161	55.3
270.12967	10.9
271.25284	9.3
272.20215	32.6
273.33746	25.0
274.22253	27.1
275.14493	6.1
276.15512	14.6
277.16183	28.6
279.07431	25.3
280.12506	8.7
281.14725	17.7
282.61526	31.3
283.26562	43.7
283.93829	5.8
285.11224	67.6
286.09811	10.5
289.11398	23.4
290.29556	16.1
291.24823	29.1
292.28046	21.6
293.3139	23.7
294.21591	18.8
295.20651	46.0
296.27606	51.6
297.30661	153.9
299.09509	5.6
301.14224	11.9
302.39072	7.8
303.18393	23.5
304.28021	11.9
305.37012	12.0
306.37888	30.2
307.21283	67.1
308.20221	32.7
309.53806	78.5
310.21515	24.8
311.18445	31.2
312.26022	23.2
313.24936	37.0
316.22253	4.2
317.22394	35.5
318.56274	12.0
319.32315	43.0
320.23917	41.6
321.17523	27.6
322.22797	35.0
323.21539	10.2
324.53738	16.6
325.52197	6.8
326.42743	12.5
327.27029	34.8
329.28568	49.1
330.23578	46.9
331.19568	26.3
333.08121	27.6
334.62122	24.3
335.35748	16.0
336.22086	6.4
337.36545	42.9
339.42175	35.2
340.42239	6.2
342.16705	89.0
343.17029	1268.2
344.56122	41.6
345.48187	10.4
346.32312	52.4
347.2991	159.5
348.51468	129.8
349.26553	401.0
350.20557	19.1
351.28833	41.6
352.42908	8.3
353.27542	10.6
354.38724	4.2
354.99658	25.1
357.19641	128.5
358.22958	64.3
359.17789	22.7
360.16119	46.1
361.15137	22.0
362.11731	14.5
363.19583	28.3
364.21054	49.0
365.23688	96.1
366.24655	12.7
367.23889	13.2
368.31088	6.1
369.31763	35.6
371.1911	24.8
372.37335	10.5
373.32645	12.9
375.42624	24.7
376.33392	22.5
377.27499	39.5
378.3512	36.2
379.22842	26.2
380.49689	28.0
381.12347	2.0
382.7103	14.1
384.29639	22.4
385.20596	24.5
386.28711	8.0
387.27673	6.7
388.48788	40.9
389.50446	67.9
390.45566	136.3
391.32114	126.1
391.94296	5.1
393.37442	143.0
394.33075	36.1
395.65286	22.0
396.28049	6.6
397.31064	141.0
400.50302	25.8
401.44525	42.3
402.38947	31.3
403.57275	111.5
404.26846	318.2
405.27841	195.3
406.36325	37.1
407.30334	37.7
409.99017	20.9
411.41885	3.8
414.48434	51.3
415.49573	72.3
416.58749	41.8
418.22705	546.4
419.3483	511.4
420.26459	158.7
421.27603	238.9
422.32306	3.2
423.3775	14.3
424.48291	19.7
426.47867	12.8
427.35089	15.7
430.36896	10.3
431.27646	9.0
432.59689	59.1
433.46854	25.5
434.40033	25.5
435.517	36.0
436.34473	39.9
437.10214	156.9
438.24182	104.5
439.01093	14.8
441.82211	74.0
442.69269	131.0
443.38867	176.5
444.29132	6.0
445.30768	29.1
446.19406	29.9
447.45428	11.7
448.2847	30.2
449.52838	17.1
450.37186	7.6
453.31439	3.0
455.07022	36.4
456.30219	27.1
458.22754	11.6
459.3699	186.3
460.30484	1337.6
461.34427	816.0
462.33755	123.8
469.71799	71.3
477.51108	561.0
478.43692	207.5
479.5412	99.5
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IC5
PEPMASS=478.388397
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 43.0779; sirius atomic difference: -3C, 9H, 5N; buddy atomic difference: 3C, 9H, 1N, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IC5
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IC5
SCANS=2512
ADDUCT=[M+H]+
EXACTMASS=477.381097216797
FORMULA=N/A
SPLASH=splash10-03fr-0123900000-8989f691202bef7ddf0a
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap Velos
IONIZATION=ESI
CHROMATOGRAPHY=LC
86.43045	5.1
99.18569	64.6
101.10485	23.5
102.09527	14.8
107.03465	17.7
109.22993	40.4
111.15083	38.5
112.28164	3.4
113.06976	33.6
114.18761	8.5
115.0892	8.5
117.13338	2.7
118.11409	4.6
119.16689	7.3
121.26579	25.3
122.19644	7.2
123.02496	76.2
124.18895	9.9
125.02361	13.8
127.10114	21.1
128.07242	4.3
129.15652	42.5
130.0425	4.6
131.09381	5.8
133.20326	9.5
134.09671	5.6
135.22459	9.0
137.21477	21.2
139.22137	43.7
141.15746	61.1
143.30147	10.0
145.25777	9.9
148.04057	5.8
149.24051	15.5
150.23956	21.6
151.17494	55.2
153.03659	20.9
154.14499	13.0
155.14905	27.3
157.09225	57.6
158.10959	30.7
163.26836	41.0
164.09323	5.8
165.108	18.5
166.1265	15.0
167.02393	5.6
168.26035	4.3
169.16254	18.3
171.03073	54.9
172.3026	7.7
173.17294	13.8
174.05835	8.9
175.16153	15.1
176.06287	8.1
177.04494	22.3
178.2072	11.1
179.37506	4.3
180.18306	16.2
181.27538	39.8
183.07623	18.1
183.89124	12.5
186.13887	34.6
187.28827	6.4
189.2103	13.7
190.06091	4.1
191.05557	8.9
192.07089	17.2
194.51181	16.6
195.25217	24.6
197.0295	60.5
199.20825	32.8
200.80824	23.1
202.1138	3.7
203.18631	37.9
204.17397	14.7
205.12245	19.7
206.16229	36.1
207.00607	19.5
208.10611	29.1
210.10846	24.7
210.99466	16.6
213.20779	10.5
214.12799	36.0
215.10776	41.0
216.10114	4.1
217.09921	12.3
218.16013	19.6
221.21243	11.6
222.13553	22.6
223.19446	12.7
224.31805	5.1
225.20987	37.4
226.48532	34.2
227.22116	22.8
229.03296	10.2
231.13446	26.1
232.2468	12.4
233.33298	5.4
234.35446	13.3
235.30054	28.1
236.27792	28.3
237.22559	30.1
239.11484	43.8
240.32861	21.2
242.16751	20.2
243.18332	13.5
244.66278	8.5
245.32651	9.6
247.17874	17.3
248.19855	11.3
249.04309	10.9
250.97763	33.7
252.10516	10.7
253.10104	33.4
254.16849	25.1
255.50461	15.6
256.21057	25.3
257.03497	4.7
258.21399	18.5
259.1655	8.6
260.43442	6.8
261.14056	16.1
262.3215	14.6
263.30054	34.6
264.19604	11.8
265.18069	61.1
266.28625	10.6
267.2887	51.8
268.19971	58.6
269.17493	3.1
270.98563	44.3
272.21591	47.8
273.25253	12.6
275.06635	32.5
276.1579	21.7
277.08224	10.1
278.24796	15.6
279.35809	21.9
281.08597	45.0
282.05768	22.1
283.23276	94.8
284.39331	24.7
285.26755	23.9
286.15167	26.6
287.22107	18.4
289.20215	40.6
290.29022	56.1
291.33899	59.4
292.21536	24.4
293.24866	46.1
294.18851	9.4
296.12863	102.9
297.23227	15.1
301.28214	27.0
302.17749	21.5
303.36469	4.6
304.15033	25.5
305.3302	29.3
306.26956	21.1
307.02353	2.5
308.20816	23.2
309.20157	32.7
310.29944	12.6
311.1517	27.8
313.29514	27.1
315.38379	3.8
316.04837	24.2
317.14899	26.6
319.23749	18.3
320.29993	46.3
321.29965	10.2
322.22583	30.5
323.40347	16.3
324.15079	18.8
325.1272	6.7
326.27786	11.6
327.31387	29.2
329.27786	79.6
330.31781	26.7
331.25381	62.1
331.95721	7.0
333.26819	44.7
334.13675	18.8
335.26044	43.7
336.36871	33.6
337.18872	184.3
338.31042	26.0
339.31631	17.6
340.1398	7.5
341.36349	40.5
342.3114	15.2
343.33978	22.7
345.27435	10.2
346.26627	18.3
347.29572	67.0
348.36243	92.9
349.22287	31.0
350.42719	9.3
351.28857	63.8
353.1138	10.0
353.92169	25.1
354.67673	3.6
355.41199	5.6
357.12595	38.4
358.17877	28.6
359.9046	32.4
361.30307	49.0
362.07526	54.2
363.13406	54.3
364.27927	29.4
365.25168	59.3
366.4035	12.0
367.14041	22.8
368.35294	14.0
369.2962	5.4
370.24973	7.3
371.27832	68.3
373.19992	17.2
374.13278	22.7
375.34015	68.5
376.30038	61.0
377.15381	39.1
378.29572	64.7
380.06345	49.0
381.11685	7.6
382.23242	57.0
383.53061	32.3
384.18909	8.4
387.36237	14.8
389.00146	83.3
390.09415	58.6
391.2226	68.5
392.44714	63.9
393.17813	339.1
394.08151	90.0
395.87946	44.7
396.48279	11.2
397.11444	42.2
398.25357	21.8
399.35043	26.3
400.36893	36.4
401.32556	74.2
402.28711	31.6
404.3613	34.1
405.13751	29.4
406.40964	24.9
407.39066	21.4
408.46283	16.0
409.32684	28.9
410.25015	8.7
411.18149	58.8
412.5137	11.2
413.51627	12.0
414.4447	40.9
415.26685	72.5
416.17017	76.2
417.4494	137.9
418.4353	374.3
419.33188	242.2
420.29126	186.2
421.25391	114.7
422.27777	38.9
423.16785	37.6
425.09488	51.0
426.25793	22.4
427.2923	21.0
431.23004	19.3
432.34155	84.2
433.42798	118.8
434.2359	37.5
435.27554	72.4
436.36819	82.4
437.2467	31.5
438.22833	8.4
440.17456	9.5
441.23386	42.5
442.34616	142.0
443.39975	349.6
444.15802	11.5
446.01187	24.3
447.43326	13.3
448.29337	18.2
449.08167	21.3
450.33005	61.7
451.22577	57.5
451.9733	10.9
455.09821	2.1
458.48816	20.4
459.5065	488.8
460.35699	983.2
461.30215	1384.2
462.19162	62.2
463.08774	34.1
464.76877	7.9
469.40674	129.5
470.20047	6.2
477.41254	956.5
478.52173	391.4
479.38055	193.6
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IC6
PEPMASS=478.388733
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 43.0782; buddy atomic difference: 3C, 9H, 1N, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IC6
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IC6
SCANS=2513
ADDUCT=[M+H]+
EXACTMASS=477.381432910156
FORMULA=N/A
SPLASH=splash10-02di-0012900000-9537503598bbe47e9f3f
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap Velos
IONIZATION=ESI
CHROMATOGRAPHY=LC
108.01567	4.6
111.12784	2.9
113.14929	7.5
132.10333	5.9
132.91441	14.7
135.07907	6.9
142.09274	6.3
153.17203	3.7
161.28781	3.7
166.02789	5.7
175.37233	3.4
177.10284	10.2
178.1449	1.9
179.04117	12.7
180.07823	29.5
181.01981	5.7
183.19833	11.6
184.1008	2.2
188.99973	5.4
193.12932	15.9
194.01527	10.5
195.02144	33.4
205.29935	6.1
206.10339	2.4
208.99362	3.6
210.10764	5.7
219.11005	8.6
221.13358	4.0
223.47693	18.7
227.06808	2.4
231.09485	7.4
240.18762	16.8
241.20285	3.6
249.08923	7.3
251.14145	14.3
255.0748	9.3
256.19284	14.7
271.00854	8.9
275.05621	2.8
278.01965	6.5
281.63641	17.1
283.07144	11.9
287.33936	5.8
289.1058	8.7
291.45584	16.6
293.12109	20.7
294.36234	9.3
296.00748	5.8
297.16177	4.5
301.28055	5.8
304.66202	4.9
305.30017	13.0
308.15244	8.5
309.33231	19.3
310.11279	7.9
311.30017	5.9
314.17398	4.0
320.39444	11.0
321.29373	8.7
322.35519	23.5
324.47388	36.1
329.28558	10.7
332.41595	4.5
334.35239	7.1
335.20261	4.1
342.11002	4.7
347.28912	21.3
348.03732	22.7
349.21481	18.1
350.35873	10.2
352.31909	7.9
355.28635	2.2
358.4342	3.8
361.26944	2.6
363.25558	11.1
364.06555	6.3
365.25317	12.6
367.15024	4.2
368.27631	14.9
372.09924	11.5
377.34674	37.1
379.27042	27.0
380.60672	9.6
383.40778	7.4
389.34726	4.9
391.09921	31.0
392.67508	32.8
393.55304	43.1
394.42087	17.0
395.16245	4.3
396.15176	23.7
397.32727	16.4
398.13974	4.6
401.70575	9.9
403.32071	37.1
404.57578	9.4
405.37457	38.5
407.40961	8.4
408.22147	3.0
409.57852	4.5
410.27899	4.9
411.41098	4.8
412.54697	8.4
415.319	64.8
416.35675	12.7
417.42416	42.2
418.32892	140.6
419.20926	125.5
420.22458	83.5
421.25101	44.9
422.2655	32.7
428.31442	14.7
431.496	15.0
432.25766	10.3
433.55789	15.3
434.8421	63.9
436.38458	21.0
439.14224	12.9
442.51971	20.2
443.48926	52.0
444.47165	12.1
446.18457	11.5
447.1777	2.5
448.05496	28.4
448.98285	12.0
460.34946	217.1
461.38348	223.5
462.46671	7.2
468.99411	18.3
470.03085	9.8
477.55872	263.0
478.58899	156.7
479.46753	75.3
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IC7
PEPMASS=478.423182
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=33.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 43.1127; sirius atomic difference: 4C, 13H, 1N, -2O); potential ISF/adduct/isotope [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IC7
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IC7
SCANS=2514
ADDUCT=[M+H]+
EXACTMASS=477.41588209
FORMULA=N/A
SPLASH=splash10-002f-0542900000-868e44ef8f2c0957164a
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
75.11318	20.0
79.05447	300.0
82.64764	20.0
83.96146	20.0
87.12981	20.0
88.02104	20.0
89.36921	20.0
90.48349	20.0
91.05176	140.0
93.20052	20.0
95.08489	416.0
96.08826	196.0
97.00841	20.0
97.09958	196.0
97.32787	20.0
98.85988	100.0
98.95874	224.0
99.08028	328.0
102.5992	20.0
104.03404	92.0
107.0817	296.0
109.10165	432.0
111.11391	304.0
112.26592	20.0
113.13976	244.0
113.19263	20.0
117.25598	20.0
118.66173	20.0
119.08609	340.0
119.66008	20.0
120.33525	20.0
121.10088	420.0
122.10616	268.0
122.13472	20.0
122.87852	184.0
123.11564	340.0
127.11017	464.0
127.29227	20.0
127.66716	20.0
129.31009	148.0
133.09935	204.0
133.1225	132.0
135.11349	476.0
136.11903	136.0
137.12961	168.0
137.39549	108.0
138.86058	20.0
139.11139	152.0
142.89818	20.0
143.08838	228.0
143.10858	384.0
145.09941	528.0
146.62988	56.0
147.11476	576.0
149.13341	512.0
153.09644	152.0
155.10547	168.0
156.16954	20.0
158.06105	20.0
158.19606	20.0
158.89702	20.0
159.11263	392.0
160.11989	172.0
161.13428	180.0
162.13635	248.0
163.14838	516.0
165.92786	20.0
167.17743	284.0
168.97916	20.0
171.11029	220.0
171.14149	20.0
173.13553	188.0
175.1494	216.0
175.42842	20.0
176.14806	160.0
176.88768	128.0
178.09818	20.0
179.37405	20.0
181.06088	20.0
182.35536	20.0
187.14668	520.0
189.16113	180.0
189.61075	68.0
191.14421	96.0
191.17917	1592.0
191.554	104.0
191.71088	76.0
191.9422	92.0
192.18155	216.0
192.65627	124.0
193.16162	200.0
193.19478	164.0
194.14104	156.0
195.1035	200.0
195.86795	20.0
199.15106	244.0
199.44859	20.0
200.55923	20.0
200.63245	20.0
201.15916	380.0
203.17902	904.0
204.17982	308.0
205.18512	312.0
205.20117	212.0
206.85582	180.0
207.17049	132.0
207.20633	296.0
207.52263	40.0
209.18427	344.0
212.11313	104.0
213.01753	20.0
213.16153	388.0
215.1792	168.0
215.8474	20.0
217.19536	544.0
217.23711	328.0
217.46574	64.0
217.63875	20.0
218.19626	160.0
218.60481	116.0
219.17175	168.0
219.2094	208.0
220.21278	124.0
221.14017	140.0
221.19339	540.0
221.38268	28.0
227.18286	140.0
230.20445	200.0
231.21309	112.0
231.43384	20.0
233.15501	112.0
233.19351	188.0
234.19746	184.0
234.23094	140.0
234.58099	20.0
235.20337	176.0
235.73041	216.0
236.20529	172.0
236.81532	20.0
237.19234	200.0
237.25916	76.0
239.15245	232.0
243.51976	20.0
244.78415	60.0
245.50323	20.0
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IC8
PEPMASS=478.424877
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=33.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 43.1144; sirius atomic difference: 4C, 13H, 1N, -2O; buddy atomic difference: 4C, 13H, 1N, -2O); potential ISF/adduct/isotope [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IC8
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IC8
SCANS=2515
ADDUCT=[M+H]+
EXACTMASS=477.41757746
FORMULA=N/A
SPLASH=splash10-0006-0541900000-73c295ef40cb3e1d1f13
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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1937.625	20.0
1939.45459	20.0
1944.54517	20.0
1950.50269	20.0
1957.70959	20.0
1997.24744	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IC9
PEPMASS=478.425576
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=33.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 43.1151; sirius atomic difference: 4C, 13H, 1N, -2O; buddy atomic difference: 4C, 13H, 1N, -2O); potential ISF/adduct/isotope [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IC9
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IC9
SCANS=2516
ADDUCT=[M+H]+
EXACTMASS=477.41827635
FORMULA=N/A
SPLASH=splash10-0006-0641900000-50e89feb618fa5260b97
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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1990.35229	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009ICA
PEPMASS=478.792023
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 43.4815) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009ICA
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009ICA
SCANS=2517
ADDUCT=[M+H]+
EXACTMASS=477.784722705078
FORMULA=N/A
SPLASH=splash10-02td-0012923200-ee24ba54f796fd31c054
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
136.06468	56.4
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167.20493	36.6
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172.16928	5.8
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197.0787	21.5
198.15128	38.6
199.545	62.1
201.01041	312.9
202.1908	92.8
203.20825	34.2
204.22966	30.1
205.32889	137.9
206.13104	28.2
207.04538	30.6
208.14046	46.1
209.25668	23.2
210.36128	36.0
211.17331	27.5
212.12253	64.1
213.18088	921.9
214.27869	85.2
215.15596	32.4
216.10974	37.2
217.18272	18.0
218.11044	14.7
219.21033	39.2
220.19171	36.1
221.22333	38.6
223.12389	48.3
224.18481	65.5
225.10391	44.9
226.1891	96.8
227.14377	55.0
228.40286	79.5
229.17548	165.3
230.20767	72.1
231.54785	26.9
232.21268	38.5
233.25647	111.4
234.19553	92.7
235.18677	93.3
236.2475	9.5
237.30325	76.0
238.19176	10.6
239.2814	61.7
240.22166	27.5
241.24527	29.1
242.13138	55.8
243.21269	69.5
244.21323	64.0
245.1785	34.7
246.17926	25.9
247.21947	63.7
248.26108	41.3
249.20941	41.5
250.11777	51.5
251.22278	114.4
252.19565	54.4
253.13907	49.0
254.26257	67.1
255.21161	55.9
256.28513	97.5
257.31195	114.0
258.24847	36.8
260.14835	171.5
261.23172	93.8
262.30792	114.3
263.28757	77.1
264.26187	25.7
265.2063	78.4
266.18634	49.1
267.21103	41.0
268.19574	117.8
269.27444	33.3
270.17099	13.8
271.2077	78.1
272.27222	83.1
273.19986	26.3
274.26105	48.7
275.22162	101.8
276.23743	36.7
277.25226	35.3
278.16226	90.2
279.18338	56.0
280.20422	61.1
281.8941	148.3
283.1694	1041.8
284.25473	174.5
285.24756	159.4
286.17508	301.7
286.95367	7.0
288.25049	92.5
289.31204	82.5
290.25409	50.8
291.10501	60.4
292.28973	57.0
293.22327	83.4
294.27664	34.5
295.19644	58.6
296.32098	38.7
297.22061	75.4
298.19226	39.0
299.15955	31.1
300.20834	144.1
301.27185	57.4
302.22284	14.2
303.27615	17.7
304.24719	48.6
305.20868	64.4
306.28775	68.8
307.2034	66.5
308.29871	93.0
309.6268	38.7
310.26843	88.5
311.23438	658.1
312.02988	92.2
312.91116	52.4
314.17749	156.6
315.26547	58.3
316.12982	57.2
317.28082	74.4
318.21597	47.3
319.21399	36.2
319.99411	77.8
321.35654	108.5
322.29321	4.0
323.16498	27.6
324.32553	120.6
325.25369	125.0
326.29352	163.4
327.3761	74.8
328.24673	358.5
329.28009	160.1
330.29385	80.5
331.32736	82.0
332.22229	115.2
333.23575	114.4
334.95905	161.9
336.29898	42.6
337.30411	131.9
338.12375	54.4
339.34979	74.3
340.31998	66.8
341.2666	99.0
342.72864	98.8
343.62259	58.6
344.37424	98.0
345.46796	83.1
346.26889	31.6
347.29785	100.6
348.35941	84.7
349.3638	104.4
350.28546	40.7
351.24011	113.0
352.0162	29.1
353.1283	64.3
354.10019	55.7
355.16425	97.2
356.08456	92.2
357.1427	201.8
358.00467	43.2
359.33527	103.9
360.509	148.7
361.24438	111.1
362.38953	79.6
363.31995	125.5
364.22549	153.4
365.19333	355.0
366.4086	188.3
367.50583	60.1
368.28641	70.4
369.09827	56.6
370.09579	88.8
371.25745	114.2
372.85764	199.2
374.08365	132.5
375.03638	86.6
375.80206	124.8
376.95154	110.2
378.29242	137.7
379.26981	413.9
380.27655	232.9
381.25745	133.4
382.40466	339.0
383.5235	122.9
384.99066	140.6
386.06009	180.0
387.40311	130.4
388.41196	307.7
389.49384	123.6
390.40546	82.9
391.24982	223.6
392.96521	319.6
393.68625	33.0
394.71164	89.2
395.32739	166.2
396.53369	82.2
397.43839	271.1
398.46579	329.7
399.50912	221.0
400.33401	70.5
401.46466	222.6
402.50479	83.2
403.50433	104.2
404.46466	119.7
405.45627	120.0
406.47256	248.5
407.38986	189.6
408.39825	125.3
409.19815	83.0
410.3479	76.3
411.54926	171.7
412.69101	223.9
413.53635	182.2
414.37436	269.2
415.35831	75.3
416.08716	133.5
417.0578	342.0
418.1933	307.5
419.12869	314.1
420.25958	155.3
421.44321	304.7
422.32941	219.9
423.5658	293.1
425.00879	345.7
425.98987	273.2
426.95535	147.1
428.15628	126.0
429.22739	285.6
430.07193	119.9
431.40515	175.0
432.45908	361.8
433.38318	535.7
434.37994	596.9
435.28076	340.4
436.25488	467.0
437.50449	88.7
438.31992	107.7
439.19586	219.4
440.23312	232.3
441.33948	600.2
442.52585	655.9
443.29684	493.3
444.22763	323.3
445.34125	348.7
446.16641	232.7
447.04785	418.0
448.26416	566.9
449.27728	614.0
450.28561	1368.3
451.18619	513.5
452.05478	223.1
453.04242	187.7
454.21985	307.8
455.32971	647.6
456.27127	297.8
456.98245	592.3
458.28986	881.5
460.11694	2493.0
461.13382	2631.1
462.03964	1099.8
463.00549	771.5
463.97708	666.8
464.72781	733.1
466.01349	898.3
467.04822	974.7
467.98209	1073.6
469.10022	3371.2
469.98602	3780.2
470.87589	847.7
471.90152	567.2
472.94382	103.7
474.40234	20.8
475.32538	5.6
477.93085	75.6
478.79349	111.8
479.93713	55.2
481.76227	30.1
483.62885	22.3
484.27106	8.5
485.32718	17.3
486.42026	113.8
487.53729	89.9
488.78632	166.5
489.6163	58.8
490.55566	143.7
491.40695	81.8
492.06979	12.3
493.35495	97.5
494.38177	122.5
495.29202	76.6
496.29507	143.1
497.50284	140.3
498.45764	104.7
499.38312	184.3
500.36679	160.6
501.30429	117.7
502.0697	181.9
503.24713	156.6
504.13602	31.7
505.3631	139.9
506.19244	135.5
507.38336	98.7
508.40094	137.3
509.33243	171.4
510.53931	127.7
511.66733	78.7
512.50653	31.6
513.34088	22.0
514.62653	43.6
515.57324	61.4
516.40845	474.0
517.36426	169.8
518.40131	56.7
519.87097	113.8
520.53772	39.1
521.44397	81.6
522.82867	57.8
523.6153	93.4
524.81183	685.2
525.59271	229.4
526.49939	46.6
527.20746	192.6
528.08093	35.9
528.86682	46.5
529.7868	164.7
530.48431	22.0
531.44092	36.1
532.16412	23.8
533.50818	50.8
534.45953	18.4
535.26361	64.5
536.25787	90.4
537.04443	181.8
538.51288	136.7
539.612	215.1
540.34448	33.1
541.08374	62.5
542.37146	128.9
543.2511	89.2
543.95428	44.7
545.68823	36.2
546.38098	40.5
547.58496	68.5
549.81061	91.4
550.76056	215.3
551.85901	158.4
552.79956	52.9
553.56628	119.4
554.56238	115.9
555.25665	42.1
556.11768	339.0
557.19592	141.9
558.74249	185.1
559.77472	76.3
561.12653	110.4
561.82117	11.0
562.58099	89.0
563.79596	127.8
564.86871	82.7
565.65833	26.7
567.32861	153.4
568.47162	96.6
569.45135	230.5
570.29852	145.7
571.4137	97.6
572.37042	52.7
573.47687	63.2
574.74713	513.9
575.57129	144.5
576.45593	320.5
577.19946	64.7
577.86267	153.9
579.60779	53.7
580.43073	320.2
581.43085	142.1
582.72247	99.3
583.42694	63.5
584.26538	112.9
585.89246	83.8
586.57574	174.3
587.78485	140.8
588.66589	65.7
589.58569	108.4
590.46301	62.4
591.39508	67.8
592.45477	179.3
593.66046	152.6
594.55371	132.3
595.44177	90.3
596.76508	199.8
597.76495	159.5
598.74396	44.8
599.80292	75.9
600.53876	47.6
601.75897	157.2
602.7467	139.5
603.70862	104.0
604.64288	95.9
605.60883	370.1
606.41986	54.5
607.56995	133.7
608.88226	661.6
609.98724	131.0
611.02509	114.7
611.77875	53.9
612.58301	32.5
613.65472	77.0
614.60632	158.7
615.65515	80.9
616.62476	158.9
617.26691	72.3
618.03839	822.1
618.96155	57.0
619.62372	13.0
620.74213	41.1
621.38464	54.0
622.25824	100.5
623.89044	139.9
624.67542	497.5
625.50452	296.9
626.74951	202.8
627.448	94.8
628.5979	78.7
629.46814	651.7
630.43878	186.3
631.61273	127.9
632.58307	42.6
633.47406	111.0
634.46881	82.8
635.44592	29.3
637.17102	154.8
638.75415	57.7
639.36145	98.9
640.09216	52.4
641.28033	141.0
642.26923	33.2
643.57587	110.2
644.80872	26.7
645.49316	51.6
646.64795	134.9
647.41339	2083.4
648.36548	236.1
649.52466	70.2
650.4986	63.8
651.41687	79.2
652.57416	90.4
653.5589	89.3
654.68976	211.1
655.40302	80.8
656.46344	294.7
657.4856	133.5
658.45294	68.8
659.453	69.1
660.72565	145.0
661.5849	303.5
662.52911	74.1
663.63049	94.6
664.95801	69.7
665.82556	92.4
666.73157	363.4
667.68262	14.2
668.49255	84.4
669.5473	118.5
670.65808	157.0
671.58362	258.8
672.64539	202.0
673.48419	55.5
674.60571	70.9
675.71924	53.3
676.54321	54.5
677.55597	36.3
678.48718	49.7
679.55554	34.1
680.63983	113.7
681.4422	130.0
682.49011	83.6
683.52893	89.0
684.42285	33.9
685.49152	70.0
686.36346	49.3
687.5304	64.6
688.44714	45.2
689.49915	21.4
691.43756	19.6
692.48535	53.4
693.41809	31.5
694.53693	138.7
695.50299	84.9
696.44885	49.1
697.46582	90.4
698.5484	101.4
699.51953	91.5
700.64453	10.3
701.37097	8.2
702.61877	24.2
703.53925	24.4
705.32916	106.0
706.20123	11.4
707.80243	48.8
708.45624	49.3
709.51398	48.7
710.56622	67.0
711.6347	16.0
712.51892	24.1
713.57196	105.7
714.43347	50.6
715.64655	5.4
717.46588	37.0
718.35382	14.0
719.41034	21.4
720.41211	111.3
721.5473	74.0
722.47192	144.2
723.4798	120.3
724.49603	32.3
725.70245	48.9
726.6062	136.6
727.42499	428.6
728.49493	312.8
729.63416	45.9
730.53253	69.4
731.44324	4.0
732.48523	32.6
733.55688	23.9
734.71362	7.2
735.49896	206.1
736.45404	43.1
737.54779	5.8
738.37451	39.1
739.17987	54.9
740.67133	42.7
741.56213	5.0
742.30426	59.5
743.59827	100.4
744.51263	4677.2
745.50024	2059.3
746.59149	44.2
747.48578	13.7
748.39911	26.7
749.61066	6.9
751.61487	24.6
752.41052	20.4
753.65668	53.6
754.46216	107.9
755.4115	50.6
756.59741	20.7
757.6449	12.6
758.38678	8.7
760.64819	8.8
762.19092	23.6
763.42041	20.8
764.65198	7.5
765.45813	17.6
766.69098	8.9
767.63434	29.5
768.65247	18.2
769.36029	15.9
770.48596	17.8
771.52814	18.6
772.48956	35.0
773.28888	21.7
774.40393	30.9
775.31848	41.9
776.55829	34.0
777.70251	9.7
778.48688	19.0
779.4892	15.7
780.76056	104.8
781.58533	80.7
782.61664	135.5
783.52612	70.8
784.61731	66.9
785.66766	142.3
786.63153	107.3
787.75525	28.3
788.52502	10.0
789.55573	33.3
791.55066	16.3
792.57098	70.1
793.40149	95.0
794.49286	194.8
796.55139	9.4
797.57111	88.7
798.56897	76.0
800.48865	35.1
801.453	15.3
802.51398	9.3
803.4032	3.8
805.37317	34.1
807.53168	47.2
808.52045	55.5
809.53021	153.0
810.56628	368.7
811.58032	178.6
812.52307	193.3
813.4563	20.7
814.40668	2.8
815.20099	4.4
816.24554	6.5
818.77856	8.4
819.46881	3.6
820.80371	13.2
821.61005	7.2
822.62817	21.0
823.59839	27.1
824.44495	9.5
825.50336	48.2
826.57404	12.4
827.60785	41.6
828.60138	45.1
829.44153	14.0
830.64087	20.7
831.46973	4.2
835.74072	8.2
836.89056	10.8
837.57495	12.1
839.55847	11.0
840.55658	3.8
841.79224	74.5
842.56787	26.2
843.55249	42.6
845.28076	14.1
846.61035	9.1
850.51813	14.6
851.56232	24.2
854.61279	8.5
855.54962	10.4
857.73419	353.0
858.68427	115.3
859.4519	23.9
867.55652	90.9
868.61646	27.8
869.4433	17.4
870.55841	4.1
872.47925	4.5
873.53772	11.7
874.72406	23.4
876.95428	5.7
884.22034	13.9
889.65521	6.3
892.45734	15.2
895.80573	15.7
899.72791	2.7
914.6178	8.5
915.9679	4.8
917.6377	9.7
921.5332	4.4
927.58258	5.1
928.60724	9.4
935.65442	15.9
938.78107	15.9
942.71405	11.0
944.70239	13.1
945.51318	7.7
949.67487	46.9
951.65088	4.4
952.66382	3.7
954.58234	3.9
960.6839	31.7
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009ICB
PEPMASS=479.337796
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 44.0273; sirius atomic difference: 2C, 4H, 1O); potential ISF/adduct/isotope [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009ICB
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009ICB
SCANS=2518
ADDUCT=[M+H]+
EXACTMASS=478.330496373893
FORMULA=N/A
SPLASH=splash10-004l-4932300000-3edc01bad0fbf60f1a6c
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive Plus
IONIZATION=ESI
CHROMATOGRAPHY=LC
53.03957	1379.7
53.14463	1531.5
53.1474	4522.2
53.25321	1439.9
53.25541	1084.9
53.2598	3431.3
55.01868	3582.6
55.05501	16130.2
57.03428	1801.5
57.07066	8532.3
59.05004	1042.0
62.06086	3960.6
64.83104	663.9
65.03916	826.5
67.0549	29637.6
68.0582	1257.8
69.03416	1215.8
69.07053	27036.1
70.06579	1290.4
70.07393	1243.3
71.04975	10507.5
71.08617	13706.7
71.25913	1156.4
74.06055	1133.2
74.09698	817.4
74.10326	667.8
79.05475	16580.0
81.03428	1451.9
81.06547	1214.3
81.06686	1165.3
81.07045	65754.9
82.07375	4768.5
83.04967	8427.2
83.08605	15698.3
84.08116	1510.5
84.08941	982.2
85.02895	1756.8
85.06534	19857.0
85.10166	6590.7
86.06055	996.1
86.06868	1185.9
86.09695	3187.2
87.04462	12720.4
88.03984	3650.1
90.05545	48662.6
91.05455	10925.2
93.07033	31441.0
93.07586	1304.5
94.07366	1905.4
95.0497	3543.8
95.07983	1729.4
95.08597	54026.3
96.08942	4237.6
97.06517	14010.2
97.10162	9091.4
98.05992	686.6
98.10529	820.1
98.98446	1113.9
99.04461	6241.8
99.08089	31396.9
100.08413	1685.1
101.06001	14392.2
104.10722	8409.5
105.0702	19038.6
107.04958	4001.1
107.08585	28539.4
107.6898	716.5
108.08929	3782.6
109.06505	8490.0
109.1015	34351.2
110.07194	1674.8
110.10509	3339.9
111.04441	13563.0
111.08069	10061.9
111.1171	3382.4
113.05992	7604.5
113.09644	6839.6
115.03918	10000.2
115.07589	1669.3
117.07001	8660.6
119.08579	26264.4
120.08915	2774.7
121.06499	7024.5
121.10138	25523.1
122.10496	1748.8
123.08067	10215.9
123.11694	16182.8
125.05972	5680.2
125.0962	7548.8
126.02208	1325.4
126.09973	891.8
126.28545	720.2
127.07536	4471.8
127.11167	2877.7
129.05457	7463.4
129.07013	4899.8
131.08569	17659.2
132.0894	1579.5
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478.3237	98340.7
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479.34274	81647.0
480.28076	7536.3
480.34616	19807.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009ICC
PEPMASS=479.334697
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=33.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 44.0242; sirius atomic difference: 2C, 4H, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009ICC
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009ICC
SCANS=2519
ADDUCT=[M+H]+
EXACTMASS=478.32739725
FORMULA=N/A
SPLASH=splash10-001i-0855900000-ec420f9f7420761d8209
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009ICD
PEPMASS=479.33481
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=33.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 44.0243; sirius atomic difference: -2C, 6N, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009ICD
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009ICD
SCANS=2520
ADDUCT=[M+H]+
EXACTMASS=478.32750999
FORMULA=N/A
SPLASH=splash10-0059-0364900000-c0bf6cbe160c3a86bccc
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009ICG
PEPMASS=479.335809
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 44.0253; sirius atomic difference: 2C, 4H, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009ICG
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009ICG
SCANS=2523
ADDUCT=[M+H]+
EXACTMASS=478.32850922153
FORMULA=N/A
SPLASH=splash10-014l-2942100000-61eb055f527091c434a0
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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443.31622	15470.0
461.32687	17149.4
479.09268	12319.7
479.27469	8228.8
479.34412	32840.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009ICH
PEPMASS=479.336001
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 44.0255; sirius atomic difference: 2C, 4H, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009ICH
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009ICH
SCANS=2524
ADDUCT=[M+H]+
EXACTMASS=478.32870080186
FORMULA=N/A
SPLASH=splash10-066r-3922100000-80c1675e490b38acd4e0
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
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425.29932	4124.1
443.3158	10032.5
461.32718	11786.3
468.85703	3080.4
479.33148	12209.8
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009ICI
PEPMASS=479.336236
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=21.67
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 44.0257; sirius atomic difference: 2C, 4H, 1O; buddy atomic difference: 2C, 4H, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009ICI
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009ICI
SCANS=2525
ADDUCT=[M+H]+
EXACTMASS=478.328935806631
FORMULA=N/A
SPLASH=splash10-0bvm-3846900000-14a4035a645a6b99f7e5
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
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CHARGE=1
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COLLISION_ENERGY=21.67
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SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 44.0258; sirius atomic difference: 2C, 4H, 1O; buddy atomic difference: 2C, 4H, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009ICJ
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009ICJ
SCANS=2526
ADDUCT=[M+H]+
EXACTMASS=478.328967990344
FORMULA=N/A
SPLASH=splash10-0204-5735900000-f1039db72d6fdae6ae9d
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
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PEPMASS=479.336472
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009ICK
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009ICK
SCANS=2527
ADDUCT=[M+H]+
EXACTMASS=478.32917241936
FORMULA=N/A
SPLASH=splash10-00lu-3931000000-cce84a56d9471d541c90
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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161.13272	10879.9
163.07626	3712.7
163.11179	4868.9
163.14833	4158.9
165.09134	17975.3
165.12822	4140.0
169.10056	5110.9
171.11687	6499.5
173.09679	3647.7
173.13222	7729.1
175.1111	3064.3
175.14815	7856.8
177.09019	5605.5
177.12747	5398.2
179.10513	3532.4
179.7392	3618.0
183.11658	6151.6
185.13234	7297.6
187.14781	5180.6
189.12706	3925.8
189.16458	4934.1
191.10704	3455.6
191.14285	3914.1
193.1571	2947.0
197.13348	6130.4
199.11226	3696.3
199.14874	3722.6
203.14325	6618.9
205.12144	4691.2
205.159	4304.0
207.11755	3279.1
211.11125	3218.0
211.14775	4041.5
213.16348	5207.4
217.12262	5716.1
217.15825	4042.9
219.13597	4172.1
219.17451	3058.0
221.15388	18618.6
223.17065	5750.6
225.12701	3366.2
225.16455	5262.4
229.15974	5852.8
231.13799	3164.6
231.17467	5247.3
233.15369	4990.0
235.16959	8159.1
239.16396	12488.9
243.17426	4248.5
245.15416	3960.9
247.16859	7726.1
249.18384	6053.4
251.16444	6385.7
259.16992	3597.4
261.18585	4013.0
283.20581	3082.5
297.21823	3162.7
311.20065	5400.5
313.21649	8199.8
327.23193	5380.2
329.21115	8078.3
329.28497	4256.1
331.22696	3964.7
331.2634	8163.4
333.27792	4959.4
343.22653	4678.7
345.28088	3770.6
347.22186	8989.0
347.2948	4180.0
361.2359	5118.1
365.2334	5995.4
407.29572	4646.3
443.31107	12938.0
461.32443	9824.9
479.33456	12247.8
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009ICL
PEPMASS=479.336503
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 44.026; sirius atomic difference: 2C, 4H, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009ICL
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009ICL
SCANS=2528
ADDUCT=[M+H]+
EXACTMASS=478.329202655089
FORMULA=N/A
SPLASH=splash10-07be-2942100000-e808778e1d0be1a8beaa
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
79.05492	13910.1
81.07052	22141.8
83.04982	6450.2
83.08627	8858.5
85.06512	2825.3
85.10174	8663.0
87.04471	9535.3
91.05477	12201.7
93.0704	25850.0
95.04946	3368.9
95.08616	32453.6
97.06554	5898.9
97.10189	9567.4
99.08095	15924.3
101.06016	6917.8
105.07047	16844.1
107.04919	4646.6
107.08583	14670.5
109.0654	4387.1
109.10165	16278.4
111.04427	7667.7
113.0602	6252.8
113.0965	4527.5
117.07031	5718.0
119.08575	15071.7
121.06526	5923.9
121.10146	12353.4
123.08068	11150.6
123.11698	8447.0
125.06013	6423.7
125.09644	3016.3
129.0547	4855.5
129.07005	5970.5
131.08589	15390.8
133.06516	4416.5
133.10141	13040.7
135.08052	12472.6
135.11717	10880.3
137.05934	4709.5
137.09608	8585.0
137.1326	4862.6
141.09099	4783.4
143.08574	7970.9
145.10106	14729.4
147.08014	15332.6
147.11746	8064.5
149.09633	13235.3
149.13234	6442.2
151.07481	5288.1
151.11156	5647.7
155.08601	3986.8
157.10165	9951.6
159.11679	8663.6
161.0965	6847.7
161.1321	16038.3
163.0759	5084.5
163.11269	5317.1
163.14832	9436.8
165.0912	40743.4
165.12732	3512.3
165.59882	3017.8
167.08533	3841.7
167.10793	3033.4
169.10092	9163.6
171.08037	4695.2
171.11684	10371.4
173.09662	9059.3
173.13269	8959.9
175.11198	4909.3
175.14827	8259.3
177.12733	5237.3
179.10623	4707.0
179.14307	5125.5
181.08687	3343.6
181.10173	4686.7
183.11734	6686.9
185.13257	9340.8
187.11273	3803.9
187.14833	8818.1
189.12816	5748.9
189.16383	9661.9
191.10733	5048.2
191.14348	5654.4
193.1579	4511.5
197.13281	8792.5
199.11104	4103.2
199.14844	5900.1
201.12711	3403.1
201.16377	9082.9
203.10597	6833.2
203.14288	8862.4
203.17816	3663.2
205.12213	5703.7
205.15935	7506.6
207.13908	4179.0
211.14935	5830.3
213.12776	5051.7
213.16278	3800.2
215.14354	8780.0
215.17915	6428.3
217.12154	5658.3
217.15878	8997.3
219.13777	4827.7
221.15359	23105.8
223.16873	5530.5
225.12804	3143.0
225.16414	4869.6
227.14304	5207.9
227.17975	3816.6
229.1212	6668.0
229.15846	6767.3
231.1385	7731.7
231.17444	4894.0
233.15439	4498.0
235.16911	6618.8
239.16371	6545.9
241.15819	4118.1
243.13893	3908.9
243.1761	4400.3
245.15413	7251.5
247.16963	11225.9
249.18532	7825.3
251.16331	3612.3
259.16855	4736.8
261.18347	4678.4
267.2113	4622.6
283.2074	5040.9
287.20065	5418.1
289.21912	4492.1
295.20468	4748.8
301.21408	3408.4
309.22403	7027.8
311.20068	8398.9
313.21555	11269.6
313.24963	5037.8
325.21786	6461.6
327.2326	5618.5
329.21014	12001.5
329.24597	4577.9
329.28369	4561.8
331.22491	3647.6
331.2626	6218.9
333.28015	6422.7
341.24704	3488.7
343.22623	6605.4
345.24173	4491.8
345.27884	3785.6
347.22238	15830.6
347.29495	5296.0
349.23718	8318.3
349.27487	4333.2
361.23651	4566.6
363.25156	4638.2
365.23221	7033.9
372.01303	3288.6
379.25189	3251.6
407.29507	8751.2
415.32111	4395.4
425.30457	7024.9
443.31207	14342.5
447.34756	3614.1
459.54547	3177.0
461.327	24763.7
479.33459	13267.7
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009ICM
PEPMASS=479.336776
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 44.0263; sirius atomic difference: 2C, 4H, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009ICM
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009ICM
SCANS=2529
ADDUCT=[M+H]+
EXACTMASS=478.329476421862
FORMULA=N/A
SPLASH=splash10-030v-2942100000-e8c9b10e3e635c5fab65
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
75.16226	2959.8
79.05505	14553.4
81.07065	30120.5
83.0498	11076.9
83.08633	9255.0
85.06541	4948.2
85.10178	7143.4
87.04465	16840.9
91.0548	11940.6
93.07043	28217.5
95.04964	6808.6
95.08612	36499.5
97.06542	6540.0
97.10187	8941.6
99.04449	8421.0
99.0808	12347.8
101.06009	28516.9
105.07037	19193.1
106.63007	2909.0
107.04903	2544.9
107.0861	18547.3
109.10166	13321.5
111.04436	32082.4
111.08056	3980.3
111.11716	3357.7
113.06016	7106.1
113.09669	4895.2
115.03958	5917.8
117.07009	8238.9
119.08588	29808.9
121.06538	4371.3
121.10152	16394.2
123.08103	9356.9
123.11717	9992.0
125.05973	8374.6
125.0962	5064.6
127.07551	3823.3
129.05479	17345.1
129.07019	5534.1
131.08594	19684.8
133.06519	3773.3
133.10143	21912.0
135.08006	14290.6
135.11697	14336.8
137.09633	10811.9
137.13312	7736.6
139.07553	5266.8
141.06969	3236.7
141.09126	5568.8
143.08563	6833.6
145.10129	14986.2
147.06641	4389.2
147.08057	15448.9
147.1171	11812.5
149.09613	11438.5
149.13234	16528.1
151.0752	7035.8
151.1118	3512.1
153.09128	3474.0
157.10104	7694.9
159.11687	10350.2
161.09639	10670.4
161.13245	25681.8
163.07532	4659.6
163.11191	3267.1
163.14821	8126.6
165.09103	29919.9
169.10114	6689.7
171.11688	10027.1
173.09598	7200.7
173.13275	10841.7
173.68266	2670.8
175.11185	7725.9
175.14848	12288.9
177.09134	5428.8
177.12788	5636.4
177.16377	6823.4
179.10712	3487.5
179.14362	4858.9
181.08582	3276.7
181.10103	3577.8
183.11713	7669.3
185.13319	7095.2
187.11186	5394.9
187.14848	11974.8
189.12798	4232.5
189.16364	7065.0
191.14258	4688.2
193.12254	4825.3
193.15913	7640.8
195.11838	4706.5
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199.11246	6580.4
199.14842	7290.4
201.12814	3498.2
201.16415	11143.1
203.10643	4051.3
203.14333	19218.4
203.18019	3574.2
205.12305	5777.8
205.15813	11401.2
207.1378	3655.7
207.17406	3190.8
209.09547	3194.9
209.15332	3116.9
211.1488	8276.2
213.16481	5045.8
215.1434	5938.7
215.17955	8423.5
217.1588	10222.3
217.19388	4337.3
219.17473	12105.1
219.21091	6287.3
221.15399	38274.1
223.14944	4151.1
223.16945	3472.9
225.12782	3910.9
225.1649	3681.8
227.14262	4622.2
227.179	5728.4
229.15907	8869.7
231.13809	5391.4
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231.21135	7074.1
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233.15427	6368.7
233.19046	4362.0
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237.18636	4326.4
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243.13782	3626.0
243.17535	5518.7
245.15376	3693.7
245.19048	4667.2
247.16948	9964.9
249.18536	8236.9
251.16447	8036.8
257.19034	5206.4
259.1684	4098.9
261.18518	5763.0
263.20148	7229.6
269.19147	4979.7
285.18652	8722.2
285.22076	3772.8
287.20059	3654.5
295.20724	5333.9
297.22177	7145.9
297.25696	4032.0
301.21695	5262.5
301.25327	2993.4
309.22128	4285.4
311.19946	4912.3
313.21686	6116.1
313.25406	7832.3
313.29175	3234.1
315.26752	11571.7
316.75848	3168.0
319.26654	2969.7
325.21545	6363.3
327.23526	6154.1
327.26859	5908.4
329.21207	12848.6
329.28607	5090.8
331.22687	4746.2
331.26248	25855.4
333.27887	24731.8
341.21176	3554.9
341.24994	4386.9
343.22702	6585.0
345.24142	4100.6
345.27759	8662.9
347.22113	11906.1
347.29407	4746.5
349.2749	6963.7
359.22076	3592.3
359.25952	6517.1
361.23804	5398.4
363.29214	4977.2
365.23492	3760.4
379.30157	3487.9
397.3125	5607.5
407.29456	9323.5
408.71729	3329.4
415.17734	8364.3
425.30377	17483.9
431.42386	3024.7
443.31543	29044.0
447.34583	3952.5
461.3252	26722.3
479.34097	20987.8
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009ICN
PEPMASS=479.336975
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=40.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 44.0265; sirius atomic difference: 2C, 4H, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009ICN
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009ICN
SCANS=2530
ADDUCT=[M+H]+
EXACTMASS=478.329675097656
FORMULA=N/A
SPLASH=splash10-002f-3932100000-8062f9e1a3f7c5bf490a
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Orbitrap ID-X
IONIZATION=ESI
CHROMATOGRAPHY=LC
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69.06961	52565.2
71.04885	22943.1
71.08521	19548.0
72.08904	3540.4
73.06466	4894.6
77.03828	16439.0
79.05394	132326.4
81.03331	4047.1
81.0696	171789.3
83.04886	50989.9
83.08519	28814.3
84.0806	4325.6
84.95943	9962.8
85.06449	41108.2
85.10101	4767.2
86.05981	9748.2
87.04378	36220.4
91.05392	134290.4
93.06663	7380.1
93.06956	127603.3
95.04884	43057.5
95.08202	7306.0
95.08518	148565.7
96.91386	3367.7
97.06455	22635.6
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98.97514	4200.0
99.04375	17056.6
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101.05939	73923.6
103.05403	8282.9
103.75587	3145.8
104.06185	4294.3
104.07025	10357.2
105.04446	16244.2
105.06954	128238.6
106.07272	4871.8
107.04876	13264.5
107.08154	5456.3
107.08521	79059.3
109.06448	26025.2
109.10084	76603.3
111.03973	4437.9
111.04372	74815.3
111.08002	21731.2
112.72535	3676.8
113.05943	9570.0
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115.03864	16917.3
115.05393	20200.9
116.06174	4511.1
116.41151	3616.9
117.06953	68038.5
119.08066	6077.1
119.0852	108738.9
119.79427	4044.3
120.08855	5706.9
121.06446	26187.7
121.10083	65683.5
122.10428	4577.5
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125.0593	16896.6
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127.07508	15072.7
127.11128	6090.7
128.06175	22983.1
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129.09044	5341.4
130.07742	7788.4
131.08519	97056.3
133.06448	11805.1
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137.09579	25729.0
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139.07503	12970.3
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142.07742	17423.2
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145.06447	11038.6
145.10086	70225.4
146.10429	4121.6
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147.08012	23379.5
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151.07487	9580.8
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153.0696	9157.0
153.09062	15182.1
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155.05977	4419.0
155.06958	4111.2
155.08516	29047.2
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156.09303	6407.5
157.10081	42116.9
159.08006	12841.4
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161.09578	28923.7
161.13214	55710.3
162.13489	3701.7
163.07503	7291.3
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163.14778	36384.8
165.06956	5024.3
165.09068	83014.8
165.12717	8003.7
166.0941	7829.6
167.08521	14897.1
167.10622	16004.2
168.09311	5592.1
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171.11655	31301.7
173.09576	17209.0
173.1322	26914.0
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175.1114	18570.5
175.14784	34374.6
177.09047	7830.4
177.12704	15504.0
177.16335	14131.2
177.70349	4128.9
178.70763	3814.5
179.08498	11432.7
179.10634	11850.4
179.14307	6568.7
181.10077	17559.0
181.12167	7929.8
183.07918	3799.4
183.11649	31370.7
185.09586	12679.7
185.13217	40178.1
187.1115	18610.6
187.14772	32630.0
189.09068	10712.9
189.12712	11265.6
189.16364	14425.8
191.10611	13547.7
191.14264	9455.0
191.17928	9639.5
193.10065	11003.4
193.12199	10825.9
195.11668	16877.9
195.13771	7220.0
197.09575	8663.5
197.13208	21004.8
198.47342	4420.9
199.11131	14835.2
199.14777	25647.7
201.12727	23191.9
201.16338	27154.7
203.10646	10198.4
203.14276	35881.3
203.17905	11084.8
205.12206	22262.9
205.15837	27708.9
205.19444	7487.7
207.10135	8193.3
207.11694	8938.6
207.13754	15254.0
207.17418	8128.7
209.13232	12592.4
209.15279	7539.3
211.14772	14767.4
213.12711	16023.7
213.16374	17590.3
215.10635	4429.9
215.14293	13307.5
215.17921	17781.0
216.18205	5293.8
217.12164	16120.5
217.15862	20868.0
217.19463	13722.5
219.13777	17392.4
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415.21609	4671.6
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429.23306	8071.0
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443.31604	101954.2
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447.2395	4205.5
461.32614	108175.6
465.25186	6003.3
479.29764	145599.1
479.33734	61473.5
END IONS

BEGIN IONS
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PEPMASS=479.336911
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
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DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
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SPECTRUMID=GNPS2LIB00000009ICO
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009ICO
SCANS=2531
ADDUCT=[M+H]+
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FORMULA=N/A
SPLASH=splash10-0333-2931100000-7ddab9bc5a69a3811a5f
MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
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233.15471	4668.1
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235.17015	4105.9
239.16306	6175.5
243.13713	3192.8
245.19026	3323.5
247.16925	6476.2
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261.18625	3252.4
265.1803	4144.3
287.20367	3537.3
289.21661	4154.7
311.19885	3564.0
311.44281	2734.1
313.21683	4675.7
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325.21631	4212.8
329.20926	5249.4
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331.26248	8322.1
333.27844	10050.4
345.24078	3263.4
347.22092	3273.5
347.29587	4170.5
349.27301	4907.5
363.29349	3455.6
397.30835	3562.4
425.30264	6749.9
443.31396	14248.4
461.32745	19706.6
479.33951	22052.5
END IONS

BEGIN IONS
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PEPMASS=479.337207
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=33.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 44.0267; sirius atomic difference: 2C, 4H, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009ICP
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009ICP
SCANS=2532
ADDUCT=[M+H]+
EXACTMASS=478.32990704
FORMULA=N/A
SPLASH=splash10-01t9-1776900000-aaf7f4a31eca3d3697f3
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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696.45752	20.0
792.5752	25.0
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1784.92932	17.0
END IONS

BEGIN IONS
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MSLEVEL=2
FRAGMENTATION_METHOD=HCD
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FILENAME=C26_library_final.mzXML
SEQ=*..*
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DATACOLLECTOR=helenamrusso
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MS2_EXPLAINED_INTENSITY=N/A
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443.31674	11432.7
447.34576	4137.5
461.32727	14943.3
479.28922	3254.8
479.3345	12823.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009ICR
PEPMASS=479.337475
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 44.027; sirius atomic difference: 2C, 4H, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009ICR
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009ICR
SCANS=2534
ADDUCT=[M+H]+
EXACTMASS=478.330174943745
FORMULA=N/A
SPLASH=splash10-02jj-3931200000-b5225a2a5e4315c458da
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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231.21124	5760.3
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243.17439	3606.5
246.44022	3369.9
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261.18582	6570.0
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287.2023	2980.0
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345.27975	4830.5
347.21948	4982.3
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443.31598	13088.1
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479.09531	12629.6
479.2746	8476.8
479.34253	32271.0
END IONS

BEGIN IONS
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PEPMASS=479.33761
CHARGE=1
MSLEVEL=2
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COLLISION_ENERGY=33.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009ICS
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009ICS
SCANS=2535
ADDUCT=[M+H]+
EXACTMASS=478.33031044
FORMULA=N/A
SPLASH=splash10-02kc-0876900000-6fc6bfb30fc2e3783675
MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009ICT
PEPMASS=479.337749
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=33.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 44.0272) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009ICT
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009ICT
SCANS=2536
ADDUCT=[M+H]+
EXACTMASS=478.33044882
FORMULA=N/A
SPLASH=splash10-0059-0664900000-3eebe3a1239ca1cd8085
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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816.46057	19.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009ICU
PEPMASS=479.337887
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=33.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 44.0274; sirius atomic difference: 2C, 4H, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009ICU
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009ICU
SCANS=2537
ADDUCT=[M+H]+
EXACTMASS=478.33058713
FORMULA=N/A
SPLASH=splash10-004l-0765900000-e230e0aefb40a2cdc8f8
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009ICV
PEPMASS=479.337955
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=33.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 44.0275; sirius atomic difference: -4C, 4H, 4N, 2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009ICV
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009ICV
SCANS=2538
ADDUCT=[M+H]+
EXACTMASS=478.33065521
FORMULA=N/A
SPLASH=splash10-004i-0665900000-5fd59680268c464874fc
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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1730.09143	26.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009ICW
PEPMASS=479.337947
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=33.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 44.0274; sirius atomic difference: 2C, 4H, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009ICW
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009ICW
SCANS=2539
ADDUCT=[M+H]+
EXACTMASS=478.33064731
FORMULA=N/A
SPLASH=splash10-01t9-1786900000-6b493798e4714e2fb81c
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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630.96667	12.0
649.51654	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009ICX
PEPMASS=479.339053
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=33.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 44.0286; sirius atomic difference: 2C, 4H, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009ICX
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009ICX
SCANS=2540
ADDUCT=[M+H]+
EXACTMASS=478.3317526
FORMULA=N/A
SPLASH=splash10-01t9-0455900000-54173978d783a12b8650
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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645.2663	11.0
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791.55743	22.0
1594.12134	19.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009ICY
PEPMASS=479.348039
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=33.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 44.0375; sirius atomic difference: 1C, 4H, 2N) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009ICY
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009ICY
SCANS=2541
ADDUCT=[M+H]+
EXACTMASS=478.34073875
FORMULA=N/A
SPLASH=splash10-005i-1551901000-e840f7bc944ffa46dd3b
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009ICZ
PEPMASS=479.352203
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 44.0417; sirius atomic difference: 1C, 4H, 2N; buddy atomic difference: 6C, 4H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009ICZ
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009ICZ
SCANS=2542
ADDUCT=[M+H]+
EXACTMASS=478.344903369141
FORMULA=N/A
SPLASH=splash10-03fr-0012900000-25004b0f8579d2caa589
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap Velos
IONIZATION=ESI
CHROMATOGRAPHY=LC
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399.09628	38.1
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403.34735	15.7
405.48981	5.1
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416.75653	24.5
417.53607	13.7
419.20636	158.6
420.21872	13.5
421.23868	19.1
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423.21042	71.0
424.87512	9.3
429.2724	34.4
431.52762	12.7
433.78918	13.3
435.21942	26.7
437.08255	16.8
443.19565	38.3
445.53357	12.3
451.3855	51.3
452.43027	7.5
460.64441	51.7
461.4119	394.3
462.42194	106.2
463.36304	61.4
468.05719	26.7
470.65231	28.1
472.20535	9.6
477.0607	17.4
478.37183	148.2
479.34937	294.1
480.3049	148.8
END IONS

BEGIN IONS
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MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=40.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
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SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
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DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
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SPECTRUMID=GNPS2LIB00000009ID0
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009ID0
SCANS=2543
ADDUCT=[M+H]+
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MS2_EXPLAINED_INTENSITY=N/A
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139.07533	8440.5
141.05484	126584.6
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143.07057	6392.1
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151.0759	14854.3
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153.0549	89811.3
153.0901	3693.2
153.12715	6029.3
155.07057	24199.9
157.08614	5122.0
163.14812	23098.6
167.07095	4248.2
167.53085	3284.1
171.0647	5490.9
171.10164	4323.9
175.14894	4693.6
177.16403	19944.3
181.15878	5126.9
183.06474	5362.2
184.07239	3408.6
191.17992	4282.9
195.17598	4455.3
199.13284	5293.3
201.0527	4200.1
204.25966	3289.1
205.19511	5594.8
209.1906	4467.0
219.20888	4177.4
233.22733	4197.5
237.22343	4426.6
289.28867	17416.3
307.29895	15415.2
315.30453	8026.3
329.28543	4728.4
333.315	20247.5
335.29495	4040.8
347.29437	60828.8
377.3414	13859.5
381.33688	5043.3
401.34201	7782.7
419.35239	130240.0
435.96738	3922.3
437.36472	6967.6
461.36383	5054.6
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009ID1
PEPMASS=480.155966
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=34.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 44.8455) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009ID1
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009ID1
SCANS=2544
ADDUCT=[M+H]+
EXACTMASS=479.14866582
FORMULA=N/A
SPLASH=splash10-00fs-0394800000-1de2e5f1a498b18b4ecc
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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2002.11487	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009ID2
PEPMASS=480.281281
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 44.9708) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009ID2
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009ID2
SCANS=2545
ADDUCT=[M+H]+
EXACTMASS=479.273980517578
FORMULA=N/A
SPLASH=splash10-03di-0013901000-c21fba0cc50701758558
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
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210.3363	2.8
213.14545	32.3
214.15665	17.7
215.23898	12.7
216.37497	15.3
217.50876	11.4
219.25168	18.2
220.37599	6.9
221.21104	16.2
222.21292	23.3
223.19649	54.2
224.12801	21.7
225.24149	38.4
226.50891	9.8
227.24686	91.1
228.19086	21.2
229.21161	5.3
231.31049	20.0
232.08794	11.9
233.09512	53.8
234.18347	20.4
235.086	14.0
236.20779	13.4
237.18393	51.5
238.21849	36.1
239.22058	43.6
240.33788	35.2
241.21516	22.4
242.26416	32.4
243.17706	6.3
244.22528	31.1
245.18555	25.4
246.25206	19.7
247.15836	13.3
248.11884	14.5
249.08374	38.8
250.15732	24.7
251.26044	10.9
252.29291	33.5
253.06531	52.5
254.07288	41.7
255.27554	42.1
256.15118	32.4
257.20264	92.2
258.25214	18.2
259.4057	25.2
260.51419	63.3
261.17017	49.8
262.11554	20.1
263.28964	34.1
264.14923	33.7
265.2045	47.0
266.86819	78.0
268.22943	4.1
269.34732	46.7
270.28735	40.4
271.1333	8.4
272.24777	54.9
273.27832	32.8
274.32877	177.6
275.27493	107.6
276.31311	42.5
277.40106	32.9
278.18884	3.1
279.15698	45.6
280.2579	39.7
281.14816	55.4
282.40939	23.9
283.20288	27.0
284.36771	25.4
285.21524	25.9
286.2276	101.8
287.14789	27.3
288.18964	67.4
289.20132	74.8
290.2189	28.3
291.27353	24.1
292.41437	63.8
293.13324	44.9
294.16864	76.5
295.35611	78.9
296.22549	98.0
297.23416	21.4
298.17548	25.1
299.26807	12.8
300.80298	47.3
302.41241	23.2
303.18527	32.6
304.18549	37.1
305.14984	31.3
306.26138	59.9
307.2077	66.8
308.40146	28.8
309.25815	88.3
310.16583	33.3
311.1781	47.6
312.15692	11.7
313.18588	24.3
314.18344	88.0
316.20859	42.4
317.15421	34.7
318.34958	83.4
319.37619	70.5
320.29568	45.5
321.22684	81.3
322.21884	62.8
323.23303	116.0
324.15494	8.5
325.20721	48.3
326.41821	10.9
327.18729	52.4
327.92361	11.2
329.28018	54.0
330.28702	52.0
331.35211	11.9
332.17221	15.5
333.20508	84.1
334.2612	19.4
335.28955	84.3
336.0994	9.5
337.18655	48.9
338.22473	19.6
339.16711	77.5
340.34891	99.0
341.49902	46.4
342.15149	53.4
342.99832	58.4
343.94125	59.1
345.12509	49.2
346.1355	44.0
347.29224	100.8
348.31622	60.3
349.24902	141.2
350.29739	125.5
351.27258	58.4
352.31229	75.4
353.22693	132.4
354.63647	25.0
355.29721	49.9
356.28348	26.2
357.30838	45.5
358.36911	15.0
359.31824	23.1
360.32681	20.9
361.33893	65.1
362.30118	72.3
363.26791	107.6
364.3699	51.5
365.27036	81.8
366.70264	151.8
367.50882	47.5
368.32397	43.9
369.29486	30.7
370.20248	6.0
371.31552	100.3
372.16547	16.9
373.27579	43.5
374.34412	76.2
375.59467	51.2
376.4183	104.3
377.4848	44.0
378.1998	61.9
379.27423	121.6
380.48264	153.3
381.45917	89.1
382.34897	80.9
383.3916	39.9
384.33279	17.9
385.29062	126.3
386.25433	86.7
387.46027	123.2
388.33484	72.7
389.36908	95.8
391.1362	156.6
392.25696	40.0
393.29337	88.8
394.22681	97.3
395.18756	83.7
396.26328	68.0
397.25076	66.3
398.11462	61.9
399.41705	88.2
400.22153	47.5
401.51987	47.3
402.37039	89.3
403.35068	101.7
404.13684	58.4
405.24756	55.4
406.29169	112.2
407.07556	75.3
408.17273	229.8
409.2789	62.9
410.00507	35.2
411.29767	153.6
412.12564	26.5
412.99127	54.3
413.78046	17.9
416.16318	271.7
417.33691	106.3
418.32938	265.6
419.33353	217.8
420.30911	139.9
421.28012	154.0
422.32816	29.2
423.28876	58.0
424.32883	159.7
425.22946	407.8
426.01147	84.7
427.09476	188.0
427.87247	44.7
429.06195	48.3
430.31143	15.7
431.26883	82.8
432.33539	30.0
433.34442	38.4
434.33926	293.2
435.2695	334.8
436.25076	146.4
437.31989	192.2
438.21753	112.0
439.2533	79.2
440.24637	125.3
441.2652	67.6
442.2597	25.4
443.20633	91.7
444.43546	291.9
445.33002	560.5
446.35495	79.3
447.9007	35.8
449.41406	175.4
450.59686	202.8
451.35138	137.7
452.34189	115.2
453.15656	183.4
453.8688	7.9
454.95468	24.2
456.18958	43.8
457.70596	64.6
458.65103	145.5
459.49722	125.3
460.15851	66.8
461.08215	138.0
462.27521	2193.5
463.31317	2611.0
464.29657	363.7
465.12277	117.7
466.13651	115.8
467.03647	39.3
468.1738	130.2
468.90723	84.2
471.01859	844.9
471.97928	1573.2
472.98071	207.5
473.96445	89.6
474.94653	55.8
475.81772	21.8
480.2612	202.8
481.37311	169.4
482.24545	55.1
484.06815	44.8
485.48645	4.8
486.198	13.3
488.44916	21.2
489.43961	15.2
490.41083	7.8
491.41577	10.3
492.11096	13.3
493.48813	3.6
495.04135	58.1
497.26028	25.3
498.14566	7.3
499.00067	4.6
500.41037	37.2
501.27313	18.2
502.36493	48.0
503.43317	24.6
504.19168	11.3
505.04318	32.1
506.20248	19.3
508.35944	7.7
511.19226	6.3
512.23212	30.5
513.33813	13.1
514.75183	8.8
516.44946	101.1
517.33832	8.9
518.52087	10.1
519.31848	23.4
520.4682	14.2
521.20282	2.9
523.73566	40.4
525.11713	18.4
526.1734	10.6
527.38898	16.2
529.62537	52.9
530.44281	36.8
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532.31451	43.1
533.60211	25.3
534.52936	14.9
536.30573	6.0
538.40918	14.7
539.93286	13.6
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545.57056	11.1
547.12372	14.3
549.71661	5.0
551.10455	22.8
552.43103	2.7
555.34357	7.8
556.67554	7.6
558.48724	14.9
559.41064	13.8
560.33923	5.0
562.32867	27.0
563.46008	7.6
564.58752	13.8
565.60327	51.8
566.43842	11.8
568.33087	5.1
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570.61743	25.3
571.60339	26.7
572.52667	3.9
573.98157	53.8
575.34509	17.1
577.38635	11.4
578.00183	4.4
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580.25873	4.7
581.40753	22.0
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585.42474	35.6
586.23315	4.8
587.56293	23.5
589.64655	19.5
590.67993	23.0
591.81598	42.5
592.95715	4.7
594.4364	4.4
598.42242	32.4
599.21014	63.1
600.19208	35.9
601.4967	65.3
603.38177	10.5
604.58014	49.7
605.51184	20.3
606.96472	1.7
608.13397	33.5
609.08435	75.6
610.79291	2.3
612.54498	24.4
613.16913	23.9
614.37067	38.9
615.54694	7.9
617.08466	12.4
618.30457	3.0
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620.49396	3.4
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622.4234	36.1
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624.32611	11.3
626.57281	3.9
627.46753	33.2
629.44739	6.9
630.47968	9.5
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632.58765	38.7
633.57013	28.0
634.50848	100.1
635.31171	4.6
636.52191	10.5
638.14301	4.9
640.59045	31.4
641.49475	30.9
644.63446	12.4
645.60986	2.8
647.59613	59.2
648.49927	43.6
649.57587	3.5
651.66766	19.9
654.47589	23.7
655.43585	16.3
657.40826	10.4
658.64075	35.4
659.48639	4.8
660.45856	16.3
661.46545	9.8
662.50085	6.0
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665.3114	25.9
666.49908	14.9
668.18652	10.9
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670.50879	18.3
672.61182	24.4
674.51324	31.0
675.44775	29.6
677.63013	38.3
678.55811	18.1
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681.47162	21.0
682.54285	2.0
683.44769	12.0
684.42139	5.3
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686.49152	132.3
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688.71667	43.5
689.56201	63.7
690.8183	19.0
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693.34344	21.8
694.33295	13.3
696.43677	25.1
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700.49915	103.3
701.58881	26.6
702.63513	4.8
703.46234	13.0
704.51074	16.0
708.59717	7.5
709.43079	9.7
712.52014	10.9
713.58374	10.9
714.70374	19.4
715.72913	18.6
718.52045	29.0
720.43994	12.6
722.34937	10.4
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727.59259	10.9
728.62811	8.7
731.58594	29.6
733.84082	52.1
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735.57648	62.9
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738.51575	24.4
739.61401	5.1
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744.52222	11.2
745.5683	33.0
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750.47559	15.8
752.60394	15.0
754.52411	16.6
755.52277	10.9
757.66248	9.3
759.49854	8.2
760.63092	106.7
761.61804	32.2
762.66132	33.5
765.52759	5.1
769.52936	53.1
770.52374	6.6
771.60999	12.2
772.64227	6.8
773.87061	4.7
774.92749	12.3
775.64435	17.5
776.57855	31.4
778.84912	5.6
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785.5968	11.8
786.51727	11.2
789.06592	3.3
791.5835	9.0
792.52081	26.1
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796.60559	11.4
797.56812	14.6
800.27429	3.6
803.52032	24.9
807.33887	12.9
812.5177	16.1
813.61945	73.7
814.49335	4.0
816.60242	13.5
817.45245	16.0
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826.41583	5.0
827.40729	10.6
831.59888	20.9
832.4519	5.1
834.80322	31.7
843.53369	8.4
846.53485	10.9
847.80212	5.5
848.64594	12.3
849.59631	10.6
854.60535	7.7
855.35999	11.8
861.44385	6.0
867.70532	2.3
868.6037	4.7
876.00189	6.9
882.66986	4.9
884.48389	9.2
894.77362	13.8
936.6134	20.3
938.61261	10.3
964.76379	13.3
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009ID3
PEPMASS=480.306128
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=34.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 44.9956; sirius atomic difference: -1C, -1H, 3N, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009ID3
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009ID3
SCANS=2546
ADDUCT=[M+H]+
EXACTMASS=479.29882821
FORMULA=N/A
SPLASH=splash10-000i-0329700000-8e033293240af6e4d184
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
81.06401	20.0
97.09774	22.0
99.0785	27.0
109.0988	24.0
111.11687	20.0
117.08586	27.0
121.09812	19.0
122.1048	25.0
123.07967	18.0
123.11363	22.0
130.98914	19.0
135.11337	16.0
149.13029	39.0
150.90373	18.0
163.01935	30.0
169.07916	29.0
172.95853	15.0
177.13275	22.0
181.09854	25.0
183.11891	31.0
186.59344	23.0
192.88361	17.0
193.09499	33.0
195.18027	47.0
197.11739	21.0
201.16791	20.0
203.13831	15.0
213.01639	19.0
213.98294	23.0
221.02354	26.0
235.13612	24.0
236.96909	20.0
239.80957	12.0
241.10741	42.0
260.17996	31.0
263.20016	37.0
263.23398	24.0
265.26672	15.0
266.07608	19.0
266.13333	21.0
275.12384	28.0
297.10474	25.0
299.25238	26.0
305.17368	16.0
308.30176	34.0
309.17929	22.0
315.65588	13.0
317.20792	15.0
318.08746	28.0
325.21378	19.0
328.29001	24.0
329.28107	16.0
331.20618	26.0
332.23413	26.0
333.14758	37.0
338.29581	21.0
339.16296	15.0
339.28748	769.0
340.29236	88.0
341.20438	12.0
343.63928	26.0
345.11859	32.0
347.28983	18.0
352.12439	29.0
353.00214	14.0
353.2774	20.0
358.1651	26.0
363.20609	20.0
377.18777	23.0
387.29843	34.0
389.01639	12.0
389.60571	45.0
397.15283	22.0
397.27808	12.0
420.13922	24.0
423.72482	31.0
424.30127	16.0
426.68161	39.0
433.11746	30.0
436.7551	25.0
445.27048	19.0
448.17557	14.0
450.73068	29.0
452.35281	24.0
454.28265	24.0
461.28976	27.0
462.23831	21.0
463.34204	13.0
464.34698	15.0
474.11755	26.0
477.2738	47.0
477.30954	56.0
477.39142	28.0
478.27972	39.0
478.31564	18.0
478.7666	23.0
479.34155	41.0
480.30786	113.0
480.3923	23.0
480.46271	39.0
481.25494	51.0
481.31543	45.0
481.3501	23.0
481.45087	18.0
482.23471	36.0
482.30594	61.0
482.35983	23.0
482.39481	11.0
483.24786	32.0
483.31784	41.0
483.37704	24.0
483.66214	16.0
483.72968	22.0
484.21173	22.0
484.31741	32.0
485.78662	19.0
493.15182	16.0
495.11996	20.0
495.25568	22.0
553.12024	23.0
555.08557	24.0
574.19214	18.0
580.19147	13.0
585.2771	18.0
609.18988	15.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009ID4
PEPMASS=480.343876
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=34.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 45.0334; sirius atomic difference: -2C, 8H, 1N, 1O, 1P); potential ISF/adduct/isotope [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009ID4
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009ID4
SCANS=2547
ADDUCT=[M+H]+
EXACTMASS=479.33657593
FORMULA=N/A
SPLASH=splash10-001i-0532900000-ec93753327271f44260c
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
79.05138	27.0
80.15159	29.0
81.06635	73.0
85.06415	33.0
86.09738	92.0
87.04188	26.0
95.08327	57.0
97.09911	48.0
100.04086	22.0
100.94538	31.0
104.10673	391.0
105.06973	38.0
105.1079	24.0
107.08363	38.0
109.09979	22.0
111.105	15.0
113.05653	21.0
115.04833	31.0
119.08636	24.0
121.06426	21.0
121.10182	48.0
123.05427	14.0
123.07961	24.0
123.11653	30.0
124.44665	14.0
125.00009	227.0
125.0566	17.0
125.09451	13.0
125.13767	32.0
126.00298	29.0
126.01904	34.0
133.06641	22.0
133.10124	40.0
135.08064	42.0
135.11797	41.0
137.13257	19.0
141.0688	23.0
147.0799	23.0
149.09688	17.0
150.13867	26.0
151.07597	26.0
151.14853	43.0
152.15732	49.0
155.0858	53.0
155.10596	34.0
157.10147	18.0
158.09534	15.0
163.07707	29.0
165.07857	31.0
165.09671	68.0
166.06032	53.0
166.09395	22.0
167.14594	28.0
169.10182	20.0
171.11726	21.0
173.13559	61.0
173.99217	24.0
175.14705	25.0
176.11615	17.0
177.09035	24.0
177.12215	26.0
178.03656	24.0
178.17258	21.0
179.06613	46.0
181.01328	17.0
181.03569	26.0
181.11635	42.0
182.02924	23.0
182.1158	26.0
183.10587	22.0
184.07365	407.0
184.44655	20.0
185.0737	32.0
185.09398	34.0
187.1449	22.0
189.09233	18.0
189.12219	12.0
189.1674	41.0
191.14337	18.0
192.09915	46.0
195.13559	49.0
195.97586	16.0
196.13855	13.0
197.12938	18.0
202.10237	32.0
203.14873	43.0
207.20883	33.0
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956.71313	34.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009ID5
PEPMASS=480.356419
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=34.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009ID5
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009ID5
SCANS=2548
ADDUCT=[M+H]+
EXACTMASS=479.34911899
FORMULA=N/A
SPLASH=splash10-001i-0344900000-9f4688dd735929215ce2
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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833.51654	17.0
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BEGIN IONS
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PEPMASS=480.402863
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 45.0924; sirius atomic difference: 3C, 11H, 1N, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009ID6
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009ID6
SCANS=2549
ADDUCT=[M+H]+
EXACTMASS=479.39556255
FORMULA=N/A
SPLASH=splash10-06y9-1963400000-c7b0871e2909dd172b49
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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833.92188	116.0
890.03088	108.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009ID7
PEPMASS=480.404602
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 45.0941; sirius atomic difference: 3C, 11H, 1N, -1O; buddy atomic difference: 3C, 11H, 1N, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009ID7
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009ID7
SCANS=2550
ADDUCT=[M+H]+
EXACTMASS=479.397301965949
FORMULA=N/A
SPLASH=splash10-0udi-5313900000-8619f1bdd3b9800df381
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive Plus
IONIZATION=ESI
CHROMATOGRAPHY=LC
57.07092	7587.7
61.98315	2288.5
71.08638	6502.7
71.48714	15555.3
77.9044	2201.0
83.08618	3880.2
85.10194	3382.8
89.06108	2619.7
97.75545	3132.3
120.99614	2688.9
125.06054	2179.4
129.68283	1958.7
137.05966	10708.4
149.09711	3154.6
151.23515	1826.6
152.67766	1827.9
161.09691	2785.6
167.0701	3466.3
177.12743	3094.6
207.13786	2202.3
211.02673	5424.5
263.20035	2229.8
273.22055	2377.8
277.21338	2544.5
291.23508	2200.2
329.28677	2965.6
347.29437	2239.3
360.3233	9387.7
383.19247	2333.8
385.34772	16710.6
403.35736	57742.1
463.31415	4271.8
463.37921	11221.7
480.25531	7549.3
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009ID8
PEPMASS=480.439636
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 45.1291; sirius atomic difference: 4C, 15H, 1N, -2O; buddy atomic difference: 4C, 15H, 1N, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009ID8
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009ID8
SCANS=2551
ADDUCT=[M+H]+
EXACTMASS=479.432336230469
FORMULA=N/A
SPLASH=splash10-0002-2911500000-26e57d4f76784d4a2105
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
91.05371	1264.5
93.06973	4585.2
95.08532	26631.9
96.07154	484.0
97.06461	1354.9
97.10101	9101.7
99.04379	927.9
105.0696	2765.3
107.0853	5873.6
109.10111	20269.7
111.11674	5666.1
111.36134	499.8
113.05976	2593.5
115.03883	826.1
117.06995	988.4
119.08546	4577.1
121.06544	1078.3
121.10114	11318.9
123.08099	908.6
123.11685	14154.3
125.05991	1125.2
125.09569	1022.5
125.13218	1607.4
125.37963	480.9
129.06937	962.9
131.08554	3477.9
133.10106	5342.9
135.08044	2317.5
135.11691	10349.7
137.09598	2557.5
137.13258	8895.6
139.14844	671.2
144.36279	509.6
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149.95818	559.5
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153.09138	2010.7
153.12627	617.4
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161.13264	4303.2
163.11176	1635.3
163.14836	4106.6
165.1277	710.0
165.16396	3751.5
167.10683	2820.1
169.25217	706.5
171.11783	1447.9
173.13278	2558.1
175.11159	633.3
175.14809	3897.0
177.12769	1675.8
177.16402	3073.3
179.14261	702.7
179.1792	2077.7
181.12242	2018.0
183.06757	525.2
185.13171	1262.8
187.14792	2489.4
189.16353	2156.2
191.1799	1670.1
193.19682	1061.1
194.25662	611.8
195.13683	1027.8
195.17361	562.4
199.14966	1067.8
201.16362	2389.7
203.17982	1178.8
205.19482	1035.3
207.1373	1056.9
207.2117	1071.0
209.15356	817.9
215.17654	901.0
217.19637	835.8
218.94305	476.2
219.17413	772.3
219.21037	1229.4
221.22812	768.7
227.17876	749.8
229.19391	796.8
231.21002	654.7
233.22444	778.6
243.21208	1272.1
245.22662	620.5
247.24359	840.7
249.26292	616.2
251.20001	634.7
255.21092	734.9
265.21512	786.1
265.25558	693.3
269.22388	652.3
271.24496	658.4
273.25699	696.5
277.21704	814.6
285.25821	678.7
287.27115	866.6
289.25021	812.8
289.29047	853.5
305.24585	822.7
305.28348	841.3
311.27393	680.6
313.28894	860.0
315.26855	781.0
317.28583	1021.6
317.31808	651.2
319.26425	1510.8
321.27893	903.4
325.34543	594.2
327.30542	1216.5
329.28549	1100.0
331.30066	728.2
333.28043	1518.8
335.29471	967.7
343.29907	1489.1
343.3374	881.3
345.31723	892.1
347.2948	1072.1
357.31732	798.5
361.31509	797.1
363.32553	1239.6
371.33463	577.6
375.3255	1067.1
383.37122	753.0
385.38123	1564.8
389.34073	1029.4
399.39926	4320.3
409.38312	14157.0
417.40933	15035.3
421.06177	571.8
425.76416	533.5
427.39355	32210.9
445.40381	39914.2
479.33148	1344.4
479.45505	1937.9
480.36581	3811.7
480.44568	3086.5
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009ID9
PEPMASS=481.35
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 46.0395; sirius atomic difference: 2C, 6H, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009ID9
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009ID9
SCANS=2552
ADDUCT=[M+H]+
EXACTMASS=480.3427
FORMULA=N/A
SPLASH=splash10-05o0-4931100000-d29b32ffb4d2963d87df
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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55.05474	76228.6
56.04987	1631.1
57.03375	10799.6
57.07038	63896.0
58.06564	25847.5
59.04943	4362.1
62.06021	8191.4
62.41817	1419.9
67.05461	115801.5
68.05767	2553.4
69.03354	4019.1
69.07022	115829.8
70.07339	1960.2
71.04953	41110.0
71.08584	66854.5
72.08888	2099.7
73.02853	1699.7
73.06474	1905.2
75.04416	2635.4
79.05447	59164.2
80.05763	2125.0
81.03339	3519.2
81.07007	179661.1
82.07301	10294.0
83.04933	44338.7
83.08566	69970.6
83.14485	1528.0
84.08028	1683.6
85.02807	8190.6
85.0602	2258.7
85.06486	39713.5
85.10134	37280.7
86.09612	7862.1
87.04413	59988.9
89.05939	8234.2
89.24923	1586.5
91.05422	39700.9
93.06998	126852.2
94.07277	7524.9
95.0492	17367.2
95.08559	167299.7
96.08842	10732.7
97.0649	33021.5
97.10121	53556.6
98.98439	14013.8
99.04409	36764.1
99.08054	39871.7
101.05978	95304.4
104.10706	17066.0
105.06989	62922.6
107.04889	3733.1
107.08559	118023.1
108.08828	3741.8
109.06503	16357.4
109.10127	118074.8
110.10422	3827.6
111.04417	82902.9
111.08024	22420.3
111.11687	18689.3
113.05991	27941.9
113.09617	15924.2
115.03902	25867.1
115.07495	3594.3
117.05386	2847.1
117.07002	27748.4
119.08559	86353.3
120.00983	1734.0
120.08845	2843.1
120.47224	1903.5
121.06464	30463.3
121.10117	106235.4
122.10389	7328.1
123.08059	27377.3
123.11674	52375.4
124.11964	3029.1
125.0597	18371.5
125.09593	24037.1
125.13171	7429.8
127.07439	11027.8
127.11095	9191.8
129.05478	57808.2
129.0695	21849.0
131.06978	3008.1
131.08548	62626.0
132.08832	2884.6
133.06398	9433.6
133.08507	4420.4
133.10117	83710.0
134.10399	3839.6
135.0804	53995.6
135.11688	66591.0
136.08374	2719.8
136.11946	2258.5
137.05901	9740.8
137.09593	28564.6
137.13243	33340.2
139.07515	22106.3
139.11095	11290.3
141.06921	6957.8
141.09018	9143.7
141.12663	6874.3
143.06917	6029.3
143.08566	19902.6
145.06424	3381.6
145.10118	62973.3
146.1042	2739.8
147.06577	20615.7
147.0802	37831.3
147.11696	55492.3
148.11909	2411.6
149.09613	58467.2
149.13261	50598.7
150.09991	2346.8
150.13573	2930.4
151.07564	13425.9
151.11206	19522.2
151.14821	15415.8
153.0542	3295.6
153.091	33081.9
153.12657	3687.1
154.09367	1881.0
155.01068	16630.7
155.08458	9475.9
155.1058	7470.6
157.08856	2158.8
157.1011	28525.7
159.08034	14338.2
159.11694	41044.4
160.12018	2979.5
161.08362	2220.2
161.0961	33255.3
161.13261	70102.1
162.09814	1912.8
162.13525	3488.4
163.07401	2098.2
163.11197	26524.5
163.14813	74619.9
164.11505	2496.1
164.15033	3048.8
165.09113	124172.0
165.12683	13807.3
165.16267	2519.5
166.0947	21330.9
167.0704	3012.1
167.08417	6661.8
167.10701	21737.4
167.14153	2277.3
169.10138	22631.2
169.11383	2706.8
169.12096	2678.1
171.07922	3763.2
171.11703	28351.0
173.09618	16637.1
173.13251	28425.6
174.09911	2250.5
174.13596	2448.1
175.11218	26403.4
175.14816	46394.3
176.11362	2310.0
176.15219	2883.1
177.0898	10158.9
177.1274	24223.7
177.16356	37792.7
179.10661	14140.3
179.14275	17858.8
179.17784	2479.3
181.09982	11454.4
181.12085	9652.1
181.1581	2469.1
183.04039	9484.4
183.10106	2349.1
183.11642	16367.0
184.07195	2901.7
185.09547	10696.1
185.13249	24348.3
187.07277	3084.3
187.11185	19731.6
187.1481	58487.4
188.15047	2516.1
189.09029	6788.7
189.12762	15677.8
189.16406	37292.9
191.10629	20689.4
191.14267	12755.8
191.17781	11996.7
193.12271	13405.3
193.15746	12155.0
193.194	3862.2
195.11586	13328.3
195.13673	9216.2
195.17383	3458.1
197.09492	2915.8
197.13254	15924.9
199.05911	3679.3
199.11212	15033.0
199.14862	18022.2
201.12723	14048.0
201.14525	2071.4
201.16351	26041.7
203.10495	7869.2
203.14383	27246.9
203.17966	22423.5
204.14503	2896.3
205.12253	13334.9
205.15858	43804.4
205.1931	9709.1
206.16112	2692.3
207.09937	3348.2
207.11659	6854.4
207.1368	8504.7
207.17477	20404.2
207.20865	3090.6
209.11562	8613.5
209.13159	8614.8
209.15256	10416.6
211.11176	2582.3
211.14964	15010.8
213.1254	10433.8
213.16394	13081.1
214.16573	1947.0
215.10527	7110.6
215.14131	11373.5
215.17978	20097.6
217.12202	6125.4
217.15897	33046.2
217.19543	14669.9
218.1626	2789.7
219.13643	7440.3
219.17448	12629.8
219.20901	7626.2
221.1342	4982.4
221.15318	51494.0
221.187	3102.1
222.15756	2440.5
223.14786	9326.2
223.16916	49935.4
223.20296	3275.4
224.17	2726.5
225.12564	7185.2
225.16187	10564.1
227.10608	2655.1
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227.18033	14858.1
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229.15955	15373.8
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231.13637	5801.3
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232.17534	6586.1
233.15189	8711.8
233.18845	10548.0
233.22466	9145.1
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235.20413	2683.0
237.1268	3442.0
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237.18338	13171.0
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239.18275	2680.3
241.12263	2345.3
241.15617	11446.6
241.19357	8585.8
243.13609	4167.5
243.17424	13136.9
243.21005	3535.0
245.18907	20995.2
245.22537	6686.9
247.16783	9782.1
247.20377	8299.2
247.24008	2784.2
249.10939	4365.3
249.18558	32010.1
251.14201	2658.1
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251.19926	11785.6
253.19403	3697.7
255.17221	9448.5
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257.15305	2367.0
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259.20297	8475.6
261.18329	11458.5
261.21399	1693.3
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275.19949	7594.6
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281.18924	3184.8
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283.16907	2378.8
283.20383	6948.9
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287.27075	4127.5
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293.21997	3492.2
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299.19943	3152.0
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300.23672	2774.2
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301.24722	4227.3
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309.21756	8347.4
309.25098	2194.1
311.19818	2776.5
311.23441	4306.3
313.21735	16828.0
313.24771	3999.6
314.21616	3135.5
315.19379	7366.3
315.22925	12396.8
315.26532	32824.3
316.26804	3182.4
317.21286	4154.1
317.24304	28665.9
317.28076	9940.9
319.22693	2454.2
325.21283	9177.4
325.24991	8895.7
327.23099	13020.4
327.2641	2379.5
328.23297	2241.4
329.24393	10724.6
329.28207	7182.7
330.14474	2094.5
331.22385	5694.1
331.26138	6514.1
331.29706	3671.4
333.20239	6746.7
333.27832	98452.0
334.2782	6831.7
335.29538	14695.7
339.22751	7746.8
339.28912	7255.7
340.29358	3541.0
341.30536	26024.6
343.22412	2670.8
343.26306	13219.1
345.23889	7304.9
345.27731	6745.6
347.21866	3441.0
347.29559	21604.4
349.23544	10331.1
349.30643	8678.9
353.2446	2484.9
361.27325	2664.7
363.25183	6904.3
363.30054	7640.7
367.29703	2303.6
373.2861	3719.5
381.31619	4522.6
383.29352	3051.4
385.30728	4178.1
385.35181	2658.6
388.27817	2009.5
389.26248	2612.6
391.30023	16395.8
392.30133	2428.5
397.30243	8783.4
399.32248	7844.3
401.29974	3935.9
409.31009	42350.2
410.30844	7569.5
417.32999	3284.3
427.27155	2302.9
427.32056	45988.2
428.32019	9367.3
445.22842	6225.3
445.33167	83807.9
446.33514	14099.2
447.34766	42465.5
448.34607	11794.5
463.34454	19118.6
480.32407	22452.3
480.41434	6286.3
480.53818	1779.0
481.32455	227716.9
482.32764	15708.5
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IDA
PEPMASS=481.362736
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=34.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 46.0522; sirius atomic difference: 1C, 6H, 2N; buddy atomic difference: 1C, 6H, 2N) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IDA
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IDA
SCANS=2553
ADDUCT=[M+H]+
EXACTMASS=480.35543573
FORMULA=N/A
SPLASH=splash10-001i-0766900000-7025e91df130bb1897f2
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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53.72904	252.0
85.0427	240.0
91.04935	192.0
95.08678	216.0
99.23558	220.0
105.06831	332.0
105.91451	212.0
107.08846	284.0
108.04705	148.0
109.06725	164.0
109.0993	492.0
110.60234	140.0
111.04456	224.0
113.9744	208.0
115.05202	296.0
115.08617	236.0
117.06739	232.0
119.0884	268.0
120.08836	168.0
121.10086	304.0
123.07999	212.0
123.11469	212.0
125.06116	292.0
125.09162	240.0
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127.04533	268.0
129.06409	224.0
131.09013	168.0
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133.10071	448.0
133.12137	212.0
135.0433	152.0
135.07724	300.0
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137.06335	284.0
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138.03387	204.0
138.09468	220.0
139.07399	280.0
140.13922	192.0
141.2984	212.0
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143.05682	188.0
143.08432	252.0
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146.05978	256.0
147.04036	192.0
147.08139	388.0
147.11891	280.0
148.01936	208.0
149.09904	460.0
149.12798	164.0
149.46599	228.0
151.12018	244.0
151.97769	164.0
152.13966	196.0
153.09361	224.0
153.12315	180.0
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155.10709	148.0
157.06389	224.0
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158.46875	192.0
159.11578	224.0
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165.02119	248.0
165.05208	256.0
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166.09712	448.0
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173.00043	144.0
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184.02588	152.0
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184.9558	200.0
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187.07025	192.0
187.1138	132.0
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190.1286	248.0
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191.18109	296.0
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193.15091	196.0
193.17027	224.0
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195.03076	148.0
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199.08163	176.0
199.11534	160.0
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200.57269	160.0
201.00134	120.0
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204.10568	244.0
204.17961	156.0
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205.14561	188.0
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207.16943	204.0
208.0741	172.0
208.17459	168.0
209.11523	168.0
209.19234	152.0
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211.15947	228.0
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215.13777	220.0
216.11093	212.0
217.08043	244.0
217.11855	172.0
217.1853	168.0
217.64085	240.0
218.19905	244.0
219.10251	172.0
219.14081	476.0
219.88387	156.0
221.12805	272.0
221.18159	196.0
222.15617	172.0
223.10939	156.0
223.17033	216.0
224.03487	164.0
224.13019	208.0
227.07761	324.0
227.1084	208.0
227.17358	220.0
229.04018	140.0
229.11794	280.0
229.18346	236.0
230.07445	228.0
230.19823	148.0
230.83278	184.0
231.1292	184.0
231.19879	136.0
233.06055	156.0
233.14563	272.0
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IDB
PEPMASS=481.363133
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=34.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 46.0526; sirius atomic difference: 1C, 6H, 2N; buddy atomic difference: 1C, 6H, 2N) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IDB
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IDB
SCANS=2554
ADDUCT=[M+H]+
EXACTMASS=480.35583288
FORMULA=N/A
SPLASH=splash10-001i-0757900000-2d5f4754cc89db3c3f98
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
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INCHI=N/A
INCHIAUX=N/A
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USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IDC
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BEGIN IONS
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CHARGE=1
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SOURCE_INSTRUMENT=LC-ESI-qTof
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INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
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EXACTMASS=482.34095637
FORMULA=N/A
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END IONS

BEGIN IONS
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=34.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
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SPECTRUMID=GNPS2LIB00000009IDE
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IDE
SCANS=2557
ADDUCT=[M+H]+
EXACTMASS=482.36003141
FORMULA=N/A
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MS2_EXPLAINED_INTENSITY=N/A
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483.30579	448.0
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1880.55115	20.0
1886.401	20.0
1894.16309	20.0
1894.83801	20.0
1953.84399	20.0
1956.28772	20.0
1975.53064	20.0
1978.8103	20.0
1995.23169	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IDF
PEPMASS=484.363111
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 49.0526; sirius atomic difference: 4C, 5H, 2N, -2O; buddy atomic difference: 1C, 7H, 1N, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IDF
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IDF
SCANS=2558
ADDUCT=[M+H]+
EXACTMASS=483.355811318426
FORMULA=N/A
SPLASH=splash10-000i-2910000000-eb947ab36e54d3fdb0ca
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
50.22236	374.5
50.65548	630.9
53.40742	513.8
55.01866	766.9
57.03418	572.6
57.07063	3461.4
57.45072	390.4
59.04984	734.5
59.69056	396.8
60.2839	837.7
61.88322	426.1
61.93586	368.5
67.05487	17423.9
67.85217	457.9
68.0584	520.5
69.06876	889.5
69.07049	15445.4
70.07381	958.7
71.04973	776.7
71.0861	2936.7
72.8955	386.8
73.02892	872.7
73.06541	526.0
75.61749	597.0
77.03922	683.1
79.05473	11680.2
80.05834	519.0
81.03405	1061.5
81.07037	60679.5
82.07368	2671.4
83.04958	2915.9
83.08601	16124.6
85.02879	4241.1
85.06516	923.9
85.10165	1061.1
87.04451	7510.0
90.05494	942.5
91.05195	785.6
91.05462	14990.8
93.07024	27802.8
94.07357	1998.8
95.04951	7041.0
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96.08911	1025.2
97.0651	4457.0
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99.0443	4061.4
100.07597	948.7
101.02354	11009.4
101.06004	11457.4
105.0701	9748.7
107.04951	4825.5
107.08571	12348.8
108.08898	877.3
109.06495	81233.0
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110.06833	3183.1
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111.04417	13824.8
111.08072	4765.0
111.11701	3394.7
113.05981	2605.8
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114.13147	470.7
115.03905	39012.2
117.06998	6638.6
119.04918	13256.5
119.08559	8927.5
121.06483	2309.2
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122.10452	1041.8
123.08047	5988.8
123.1168	11692.1
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125.05968	772.1
125.09602	2853.1
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127.0388	2294.5
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129.06972	1998.3
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135.08026	17174.7
135.11662	21093.3
136.11998	699.1
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138.06282	13855.5
139.07487	2429.4
143.08543	2034.8
145.10089	6126.9
147.08035	2583.8
147.11662	6868.9
148.09947	483.5
148.864	550.8
149.09599	1812.9
149.13226	11266.5
151.07513	11844.3
151.11162	554.7
151.14783	624.6
152.07875	641.7
153.09076	14121.4
155.08557	767.5
155.20787	487.7
157.06465	595.9
157.10075	3991.4
159.07991	640.4
159.11652	5430.2
161.05934	2078.3
161.09598	3889.8
161.13239	4348.6
163.07506	4281.9
163.11148	852.5
163.14787	4143.4
164.15117	500.9
165.09096	2150.2
165.16341	672.9
167.06996	669.1
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169.10066	1078.5
171.0797	564.0
171.11652	6921.2
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177.12726	556.8
177.16353	993.8
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179.06985	9260.2
179.10655	1892.1
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180.07314	832.1
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181.10133	862.3
183.11655	608.2
185.09604	2563.4
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187.14774	2421.7
189.09081	2365.8
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191.10645	2665.0
191.14313	763.8
191.17914	676.1
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193.0853	678.3
193.12138	509.1
193.19522	1151.7
195.10167	658.0
195.11693	903.1
197.08089	626.1
199.11154	1892.3
199.14769	4140.2
200.15143	554.7
201.1273	1770.7
201.16344	892.0
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203.10646	798.5
203.14296	1963.5
203.17902	1923.5
205.12234	1102.7
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206.19789	834.3
207.10126	2037.2
207.13745	1042.8
209.13246	889.5
211.20518	606.1
213.12691	2467.6
213.16347	1897.4
215.1423	708.4
215.17885	995.8
216.01942	484.4
216.12387	636.7
217.08572	503.9
217.1217	3735.8
217.15849	920.0
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219.21048	993.9
223.14772	874.2
223.20526	13016.2
224.20906	680.8
227.14273	2428.6
227.1787	952.0
229.15762	668.3
229.19478	1833.5
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233.1535	909.8
233.22551	1946.8
239.14177	577.0
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241.15845	692.0
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255.17386	706.4
255.21002	842.2
257.22604	749.8
259.16876	903.6
259.24139	16535.1
260.24585	2571.1
263.23639	1045.0
271.24207	582.8
273.25668	685.8
275.23749	537.1
275.27255	1994.7
275.86935	477.6
277.25183	14526.4
278.25565	1176.1
289.2507	568.5
291.78036	646.0
293.22421	513.9
295.24158	820.0
297.25732	6049.8
298.26096	657.8
301.28812	725.8
308.04425	503.7
311.27249	5887.2
315.26791	2472.3
321.25665	3038.8
322.26041	867.4
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330.28571	2158.4
339.26648	5513.2
340.27017	909.2
347.29343	5936.5
348.2981	1028.1
357.2775	21712.6
358.28204	4292.4
371.29388	721.5
372.7951	551.8
375.28827	17617.8
376.29208	3197.0
389.30493	1151.7
449.32654	3776.2
455.90201	656.8
471.97617	574.8
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IDG
PEPMASS=484.363586
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=40.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 49.0531) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IDG
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IDG
SCANS=2559
ADDUCT=[M+H]+
EXACTMASS=483.356286425781
FORMULA=N/A
SPLASH=splash10-008j-6921100000-343e3a6ecb293f99b6b2
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Orbitrap ID-X
IONIZATION=ESI
CHROMATOGRAPHY=LC
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77.03839	36695.4
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85.101	9793.2
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103.05405	5014.4
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105.07352	3689.2
107.0853	307433.0
107.08893	5432.9
108.73688	4446.6
109.06456	14281.7
109.10094	324805.3
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117.0695	10232.5
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131.08516	17315.5
133.10094	182910.7
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135.12129	7712.1
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137.13222	93435.4
145.10077	5650.8
147.11658	156734.7
149.13223	187538.2
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151.1478	59164.8
159.1167	9377.8
161.13222	172422.4
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165.16345	36030.6
167.07019	13180.3
173.13269	6040.6
173.38666	34997.7
175.14787	202401.7
177.16348	98526.0
179.17889	8492.4
187.14757	5195.4
189.16344	91257.9
191.17917	170767.4
194.12828	4679.4
200.65224	4846.4
201.1635	5184.1
203.17911	50270.0
205.19475	124877.0
217.19482	35672.6
219.2104	18490.0
224.09895	4883.2
231.21071	26195.2
233.22594	25950.3
245.22607	59538.0
247.24159	10193.8
259.2421	9430.4
264.26715	4684.8
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287.25412	9621.3
287.27301	517201.9
305.28342	54778.5
311.27109	5627.8
329.28363	14742.7
347.2941	366606.6
347.31973	6356.5
365.30508	11973.7
407.31528	243749.9
452.31631	18485.3
466.37454	4912.8
484.26047	13523.6
484.34692	432307.5
484.38318	75973.5
484.41507	13031.0
485.35858	39111.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IDH
PEPMASS=485.282471
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 49.972; sirius atomic difference: -3C, -2H, 4N, 1S; buddy atomic difference: -6C, -6H, 8N, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IDH
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IDH
SCANS=2560
ADDUCT=[M+H]+
EXACTMASS=484.275170703125
FORMULA=N/A
SPLASH=splash10-00kr-0005900000-8183702064787206ee64
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap Velos
IONIZATION=ESI
CHROMATOGRAPHY=LC
103.24414	150.6
113.21584	29.8
125.15884	54.8
149.13329	181.5
151.06436	141.0
155.23897	65.4
156.16806	121.9
171.22543	113.4
177.0838	112.2
187.05096	522.1
189.11127	67.1
191.02161	280.4
193.76434	188.0
195.50919	61.3
196.96555	115.2
203.30695	41.0
204.86847	38.4
209.03996	42.9
210.02655	167.3
211.34161	50.5
213.36905	56.8
216.26227	206.6
219.11511	151.1
220.13138	75.5
223.11072	116.3
224.08429	90.8
225.13852	93.2
231.08359	100.6
233.19656	121.4
234.30069	132.4
235.10815	129.4
237.18915	315.6
241.15475	69.7
246.06985	605.7
247.20078	333.5
248.20941	52.0
249.12653	291.6
249.92899	113.3
251.08344	144.1
253.48376	86.1
257.09009	29.5
261.30078	67.5
262.1467	296.7
263.26736	938.9
265.14856	119.6
267.1232	49.0
269.19897	65.1
274.93341	191.4
277.29202	65.5
279.16299	90.9
280.15015	98.6
281.24487	173.2
285.18115	168.8
287.25525	44.7
289.2041	461.5
290.2562	29.0
293.37772	168.6
296.0621	70.3
297.28775	200.2
299.45944	57.6
300.20984	219.4
301.15042	94.6
302.11932	49.8
303.21234	65.0
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308.07657	166.2
309.02673	175.4
313.1102	66.5
315.2583	939.3
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317.19208	224.8
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319.33618	138.4
323.30322	205.6
324.11804	265.8
325.21741	222.4
326.1413	821.9
327.20615	691.3
328.29227	215.6
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331.32367	999.0
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343.16296	108.6
344.24841	149.3
345.2085	505.2
347.29309	570.4
348.67529	430.5
349.38211	61.6
351.34775	111.4
353.31619	127.1
355.40897	106.4
356.27325	161.3
357.29791	450.9
357.94955	90.8
359.36359	57.1
365.21927	387.2
367.34201	93.3
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475.81339	733.9
476.48624	489.0
484.58441	699.8
485.33188	7822.4
486.31235	1833.4
487.36026	44.3
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BEGIN IONS
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BEGIN IONS
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COLLISION_ENERGY=34.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
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SMILES=N/A
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USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IDJ
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1968.18701	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IDK
PEPMASS=485.324642
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=34.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 50.0141; sirius atomic difference: -1C, 2H, 2N, 2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IDK
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IDK
SCANS=2563
ADDUCT=[M+H]+
EXACTMASS=484.31734242
FORMULA=N/A
SPLASH=splash10-000i-0353900000-6c5bf791bf7566d3d683
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IDL
PEPMASS=485.393677
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 50.0832; sirius atomic difference: 6C, 10H, -2O; buddy atomic difference: 1C, 10H, 2N) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IDL
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IDL
SCANS=2564
ADDUCT=[M+H]+
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FORMULA=N/A
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MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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480.56055	100.0
482.88602	92.0
483.26175	128.0
483.38107	6840.0
483.81253	196.0
484.13614	160.0
484.17902	296.0
484.19193	428.0
484.38745	5908.0
484.44339	408.0
484.90625	188.0
484.95001	296.0
485.12076	184.0
485.1514	88.0
485.22583	276.0
485.25778	400.0
485.39807	26024.0
485.47562	612.0
485.84781	96.0
486.05817	116.0
486.18964	172.0
486.297	268.0
486.40076	7908.0
486.53598	180.0
486.59894	276.0
487.13248	224.0
487.21826	112.0
487.34393	288.0
487.40625	1788.0
487.47913	228.0
487.51865	212.0
488.42844	276.0
488.82309	96.0
489.43857	156.0
490.19528	100.0
497.81223	124.0
510.16458	116.0
578.81714	96.0
603.2547	80.0
640.62433	196.0
645.01917	104.0
646.56494	100.0
652.45679	156.0
662.73846	180.0
673.40479	80.0
694.57373	148.0
710.63361	136.0
732.05798	128.0
841.61499	88.0
870.44958	128.0
876.50665	164.0
927.16504	80.0
936.53412	240.0
951.57098	116.0
983.43109	140.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IDM
PEPMASS=486.790283
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 51.4798) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IDM
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IDM
SCANS=2565
ADDUCT=[M+H]+
EXACTMASS=485.782983203125
FORMULA=N/A
SPLASH=splash10-016r-0012921100-39264c35aae0cd2fee0f
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
130.28062	24.7
131.084	27.0
133.40099	5.3
137.08006	6.5
138.07123	8.7
139.06853	6.4
141.08127	49.0
142.13232	59.4
143.13892	235.5
144.077	18.8
145.09003	40.8
146.20099	82.6
147.1572	442.0
148.20616	40.5
149.31134	8.2
150.13649	17.9
151.21494	14.7
152.35974	9.3
153.18329	34.3
154.14102	32.7
155.14111	36.2
156.16167	27.3
157.23128	95.3
158.1949	47.3
159.24176	40.2
160.21365	27.6
161.25317	11.8
162.2179	53.2
163.13335	19.9
164.1965	30.4
165.1631	20.6
166.08359	113.1
167.19809	21.3
168.00336	14.4
169.07759	101.1
170.18059	25.4
171.19926	89.5
172.10944	48.5
173.06906	45.7
174.12636	148.3
175.15768	416.5
176.16431	36.2
177.13689	63.1
178.15756	9.0
179.2312	22.0
180.15424	24.3
181.29793	144.7
182.3157	74.6
183.21394	186.4
184.2392	17.8
185.24049	216.7
186.26608	60.0
187.10568	103.5
188.10481	23.3
189.15286	72.6
190.11969	44.8
191.15631	56.7
192.18295	65.5
193.15799	29.8
194.16171	39.0
195.2392	70.8
196.30466	107.3
197.23582	98.8
198.25122	130.1
199.24295	110.8
200.13087	187.5
201.22101	113.1
202.08495	55.3
203.24692	41.7
204.17065	93.5
205.11635	65.4
206.121	54.2
207.17075	72.9
208.29001	61.3
209.20045	90.0
210.17331	125.1
211.14096	787.3
212.23781	92.3
213.29793	257.8
214.17236	101.2
215.2132	132.7
216.11063	253.0
217.1647	170.7
218.08994	64.4
219.12927	55.8
220.34515	31.4
221.1881	69.6
222.26743	33.9
223.19273	52.0
224.2334	66.9
225.13852	165.1
226.27216	200.5
227.15807	160.9
228.16324	771.1
229.1405	80.8
230.09445	180.0
231.14429	55.2
232.07413	31.4
233.13803	98.2
234.17755	1896.9
235.16261	271.8
236.27371	32.7
237.13425	52.5
238.27571	22.9
239.26663	136.1
240.15538	95.4
241.24321	170.4
242.21561	875.9
243.23077	344.5
244.19263	514.8
245.19562	88.5
246.23302	146.2
247.36385	110.2
248.29944	66.6
249.22897	71.4
250.29831	27.5
251.20871	66.4
252.22037	71.2
253.53528	50.0
254.3017	77.8
255.19263	185.3
256.17316	1093.1
257.19565	230.8
258.19864	192.9
259.32916	82.7
260.23218	604.6
261.21271	98.0
262.21796	167.1
263.12799	119.5
264.32578	78.6
265.33139	104.6
266.31677	234.1
267.12408	167.2
268.32886	68.9
269.4328	103.6
270.38257	229.5
271.2933	237.3
272.24182	333.2
273.24304	260.2
274.23013	584.9
275.24454	162.6
276.26212	135.9
277.28107	99.4
278.22324	140.3
279.23053	64.1
280.30161	111.4
281.29703	76.4
282.16254	104.5
283.08371	135.8
284.18668	209.0
285.36026	63.0
286.25244	145.9
287.28656	139.0
288.15674	292.4
289.18634	125.7
290.29556	63.2
291.43713	41.1
292.37659	168.3
293.24609	238.0
294.18509	520.9
295.26022	232.6
296.29565	96.0
297.26157	99.7
298.34348	112.4
299.1806	130.9
300.17993	201.1
301.42117	172.6
302.29102	143.6
303.20267	108.4
304.20532	183.6
305.17639	122.4
306.17981	155.5
307.07996	54.5
308.37808	88.4
309.97446	176.2
311.01434	143.9
312.1633	472.0
313.28421	219.1
314.27802	188.3
315.32538	105.1
316.30734	147.9
317.22092	92.2
318.42993	63.5
319.77316	399.2
320.6037	48.3
321.23343	137.5
322.25668	397.4
323.2767	241.0
324.2478	104.8
325.37692	125.9
326.28455	215.7
327.25317	273.0
328.25012	238.3
329.28894	309.4
330.31088	180.1
331.26834	342.4
332.35114	145.0
333.18713	108.8
334.23425	205.1
335.3855	261.3
336.36371	101.2
337.23355	228.0
338.27966	346.8
339.22507	468.9
340.3222	201.4
341.32611	586.4
342.2681	211.8
343.2092	395.4
344.20255	212.0
345.38495	388.1
346.258	297.7
347.29541	1886.0
348.23413	406.5
349.33923	230.2
350.39392	199.0
351.40771	97.8
352.30942	101.0
353.32123	163.2
354.16797	162.0
355.25687	250.8
356.31119	186.6
357.27594	492.5
358.27261	319.7
359.38242	407.7
360.32196	180.5
361.27899	4079.8
362.31369	935.2
363.50098	306.3
364.17136	44.4
365.33054	216.5
366.11542	205.0
367.22873	380.4
368.23166	272.1
369.2478	280.7
370.4545	376.4
371.39676	1000.0
372.20605	464.8
373.23111	747.2
374.30484	322.7
375.38873	349.5
376.36044	73.1
377.31647	457.2
378.44699	287.8
379.31537	257.4
380.43945	194.9
381.33304	381.6
382.28043	240.0
383.26202	281.6
384.28604	1101.4
385.31848	698.0
386.20575	524.2
387.3566	494.7
388.28763	464.3
389.33911	295.6
390.17499	205.4
391.28586	566.4
392.36826	173.5
393.47791	272.4
394.36816	230.6
395.36414	238.7
396.37265	186.2
397.55234	146.6
398.28918	256.3
399.26065	332.7
400.26245	440.3
401.31476	367.2
402.40356	171.8
403.41388	269.4
404.48535	281.3
405.25864	174.9
406.43689	463.3
407.44858	995.7
408.46271	325.5
409.44501	515.8
410.29587	540.7
411.44519	325.5
412.49063	356.0
413.41794	345.3
414.30676	537.6
415.87921	11641.2
417.10516	439.6
418.31076	726.6
419.40436	340.9
420.60477	919.7
421.50027	507.9
422.53348	696.4
423.26398	709.4
424.27811	482.1
425.32938	637.4
426.40692	604.9
427.30341	813.8
428.39005	935.0
429.42056	1417.7
430.38339	1078.9
431.49454	582.3
432.36169	1319.2
433.34555	960.6
434.37424	378.9
435.4071	429.5
436.44925	1262.0
437.45779	524.8
438.3689	411.8
439.40939	298.5
440.39355	993.1
441.30722	1912.1
442.19507	1092.4
443.129	1359.4
444.14203	507.9
444.95514	661.5
445.71439	308.1
446.57422	1013.9
447.4725	409.8
448.4816	250.0
449.21927	296.0
450.34821	2837.9
451.34973	4058.7
452.54916	863.6
453.57452	412.8
454.46912	782.0
455.58838	3154.2
456.54065	3677.6
457.35632	1807.9
458.31699	1342.5
459.3855	1016.0
460.44861	1409.7
461.35953	585.5
462.50836	1021.3
463.56879	1262.9
464.51141	5252.2
465.36835	2714.9
466.5126	1641.6
467.65939	2245.3
468.39142	4730.8
469.31848	4102.8
470.49237	1495.4
471.56668	2101.3
472.46851	3897.1
473.57986	1547.8
474.44196	1278.9
475.05035	2233.1
476.01541	859.9
477.03751	9574.9
477.91467	6087.3
478.76624	367.4
479.89749	1329.5
480.76172	190.9
481.37823	43.4
482.5643	50.7
483.40836	30.7
486.08838	101.1
487.09055	61.5
488.0517	29.3
490.1304	87.6
491.13968	76.3
492.18478	135.5
493.58673	120.3
494.29123	156.4
495.42816	123.4
496.21484	224.5
497.44986	132.5
498.51498	1153.8
499.47583	1191.4
500.35349	548.8
501.5224	161.4
502.50183	106.0
503.51785	83.0
504.5061	104.4
505.3418	155.4
506.33466	298.2
507.32565	158.9
508.36356	114.5
509.31644	71.1
510.14285	194.0
511.50433	149.4
512.47375	315.4
513.51044	850.8
514.37695	209.4
515.50989	226.2
516.48053	186.8
517.2616	152.3
518.16693	196.2
519.33722	200.9
520.80688	1138.3
522.26154	115.3
523.47168	228.7
524.3739	81.7
525.87164	266.4
527.19952	449.0
528.40631	60.9
529.44403	176.8
530.46576	53.3
531.36566	1689.2
532.44684	585.1
533.44824	274.0
534.3136	151.5
535.16132	157.9
536.1297	128.8
537.02301	115.0
538.09576	232.5
539.30103	185.3
540.36389	158.3
541.39258	142.4
542.45538	113.2
543.34302	148.7
544.05884	99.0
545.31738	755.3
546.42456	335.5
547.18762	176.1
548.06329	192.2
549.07513	124.5
550.14746	298.8
551.5697	115.5
552.48767	91.6
553.39313	195.6
554.25385	259.9
555.33405	531.1
556.54541	232.5
557.63965	290.7
558.40857	171.0
559.48346	566.8
560.50464	165.9
561.46735	178.6
562.99835	938.8
564.07147	338.0
565.19202	267.4
566.30011	174.6
567.28998	123.8
568.50494	254.6
569.54602	71.4
570.34351	69.9
571.3692	268.3
572.40503	95.4
573.18347	54.2
574.31061	162.7
575.39423	180.0
576.52405	192.7
577.58997	401.1
578.47168	97.4
579.3363	177.1
580.565	49.2
581.40808	163.5
582.44995	140.1
583.38892	498.9
584.41351	197.7
585.46552	399.2
586.41473	341.0
587.41248	206.8
588.6684	308.4
589.42017	2968.8
590.4234	951.1
591.52106	301.4
592.61127	169.9
593.40088	450.2
594.29541	408.6
595.37128	318.0
596.68066	245.2
597.45496	257.9
598.62195	1016.5
599.49933	677.3
600.31616	115.3
601.40491	165.6
602.31177	139.9
603.45825	246.0
604.4212	393.4
605.5224	474.5
606.54004	230.1
607.29877	159.8
608.29004	445.7
609.4162	335.6
610.70959	491.4
611.37738	2873.9
612.45135	1121.1
613.47614	556.7
614.70386	268.7
615.44855	231.1
616.37708	116.6
617.44147	72.7
618.43982	156.2
619.53583	314.1
620.48102	370.0
621.4527	241.4
622.54718	434.3
623.85272	198.7
625.20544	149.2
626.37097	1444.5
627.39825	497.8
628.41608	116.0
629.4931	327.2
630.48175	182.3
631.32465	155.5
632.64508	289.8
633.59882	268.9
634.63208	157.1
635.328	77.1
636.25287	18.7
637.20905	227.3
638.47369	129.1
639.48615	136.9
641.20593	383.4
642.07861	1095.7
643.18195	267.0
644.14423	203.8
645.57983	118.7
646.3678	127.6
647.46362	673.5
648.4989	271.6
649.57062	117.1
650.49872	201.9
651.57953	147.3
652.43628	58.3
653.50415	36.5
654.47913	167.6
655.3797	395.7
656.57947	870.7
657.33051	256.0
658.2746	110.1
659.46185	83.1
660.48981	423.1
661.46649	315.1
662.68524	148.2
664.46106	608.3
665.37122	231.7
666.46179	60.4
667.31683	65.3
668.48755	192.1
669.44452	62.4
670.52783	94.8
671.56689	123.2
672.50024	133.0
673.52222	100.4
674.39935	315.3
675.41083	190.3
676.44727	158.3
677.36365	319.9
678.18011	228.4
679.14227	230.3
680.18579	217.5
681.35626	44.3
682.07684	31.7
683.18604	169.9
684.24347	124.2
685.4646	166.3
686.41718	113.1
687.52704	50.4
688.39557	45.9
689.40216	53.2
690.47565	92.1
691.39539	20.6
692.87152	74.4
694.22058	154.4
695.40723	205.0
696.45502	104.3
697.74188	131.9
698.39203	435.7
699.4646	357.3
700.45551	585.2
701.34998	295.1
702.41199	70.3
703.57275	122.6
704.44421	5.7
705.50531	27.0
706.39209	32.8
707.66113	35.8
708.42963	12.8
709.46478	67.1
710.36316	77.7
711.50775	192.8
712.50665	110.5
713.43561	109.1
714.48578	129.5
715.4812	21.0
716.48773	121.3
717.45209	5285.3
718.45587	1375.9
719.53125	136.6
720.47882	63.7
721.62634	136.2
722.46649	251.7
723.44238	140.2
724.38776	38.7
725.47363	113.4
726.48639	73.1
727.56116	103.2
728.48438	155.0
729.38123	85.9
730.4082	147.8
731.49701	140.4
732.57092	68.9
733.37964	42.0
734.5304	33.9
735.35193	8.8
736.45563	32.7
737.38422	32.5
738.18506	40.6
739.44177	2156.6
740.39728	814.4
741.40259	98.8
742.409	151.6
743.479	220.2
744.38531	92.2
745.49023	148.4
746.51678	79.2
747.49982	56.0
748.52936	27.9
749.31567	25.1
750.55157	88.1
751.41821	21.6
752.26642	3.1
753.46472	38.1
754.35834	3.2
756.43066	168.2
757.43591	55.1
758.4339	100.0
759.44543	141.2
760.44513	154.7
761.61884	214.9
762.53473	24.6
763.57837	77.6
765.69464	43.9
766.48657	21.3
767.68945	63.5
768.38147	88.6
769.49347	53.5
770.54767	160.0
771.42096	19.9
772.37988	56.1
773.4278	97.3
774.63684	39.0
776.52618	10.4
777.30573	15.8
779.29572	414.5
780.35065	142.5
781.30847	97.5
782.34058	24.6
783.4671	27.6
784.8725	55.9
785.47797	43.7
786.6051	53.0
787.40094	19.9
788.38489	28.0
789.43958	20.3
790.34027	12.6
791.51337	35.7
792.35791	11.2
793.42352	19.1
794.7561	13.2
795.66547	61.7
796.51495	147.8
797.53613	288.3
798.48462	212.1
799.4729	146.2
800.41553	74.1
801.35211	7.7
802.51251	12.1
803.49872	39.1
805.66217	50.9
806.54688	23.0
807.53522	55.5
808.54718	278.0
809.53735	152.1
810.49976	25.6
811.6488	33.8
812.78809	52.1
813.62933	150.5
814.63312	122.8
815.51678	36.0
816.474	53.3
817.49719	52.5
819.60284	8.3
820.39227	14.6
822.68201	30.6
823.96094	148.2
825.19043	88.3
826.43573	458.4
827.44989	144.8
828.4599	14.8
829.56836	24.3
830.5531	2787.5
831.59021	938.8
832.67218	23.1
833.91595	10.3
834.67572	18.7
835.33832	11.7
836.56006	11.5
837.41815	4.0
839.41345	128.2
840.68707	71.6
841.50439	43.6
842.60315	72.1
843.75708	128.7
844.60089	4.2
845.50586	7.7
846.20825	9.9
847.07721	3.0
847.74878	3.4
849.60303	8.3
850.48718	7.2
851.16095	18.4
852.43469	5.9
853.492	55.2
854.44855	51.8
855.67438	44.0
856.55463	73.4
857.47925	301.6
858.48975	147.7
859.35114	61.3
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956.50952	5.4
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982.54529	34.3
983.45966	28.2
END IONS

BEGIN IONS
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PEPMASS=487.274261
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
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SPECTRUMID=GNPS2LIB00000009IDN
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IDN
SCANS=2566
ADDUCT=[M+H]+
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485.276	52.0
561.0686	16.0
758.97015	16.0
999.29919	16.0
1310.14453	16.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IDO
PEPMASS=487.32485
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=34.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 52.0143; sirius atomic difference: -1C, 4H, 2N, 1S) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IDO
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IDO
SCANS=2567
ADDUCT=[M+H]+
EXACTMASS=486.31754983
FORMULA=N/A
SPLASH=splash10-000i-0333900000-3fe9934dd2b5cfd43a16
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IDP
PEPMASS=487.341977
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=34.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 52.0315; buddy atomic difference: 4C, 4H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IDP
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IDP
SCANS=2568
ADDUCT=[M+H]+
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IONIZATION=ESI
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IDQ
PEPMASS=487.342795
CHARGE=1
MSLEVEL=2
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COLLISION_ENERGY=34.0
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FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 52.0323; sirius atomic difference: 2C, 6H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IDQ
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IDQ
SCANS=2569
ADDUCT=[M+H]+
EXACTMASS=486.33549458
FORMULA=N/A
SPLASH=splash10-000i-0222900000-8e83d453be3ad87bfda2
MS2_EXPLAINED_INTENSITY=N/A
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END IONS

BEGIN IONS
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PEPMASS=488.391819
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 53.0813; sirius atomic difference: 5C, 9H, -1O; buddy atomic difference: 1C, 11H, 1N, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IDR
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IDR
SCANS=2570
ADDUCT=[M+H]+
EXACTMASS=487.384518894225
FORMULA=N/A
SPLASH=splash10-052r-4924200000-ce4a826bab011646a4c0
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive Plus
IONIZATION=ESI
CHROMATOGRAPHY=LC
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123.11597	18079.2
125.05882	2238.7
125.09535	12623.6
127.07436	2066.5
127.11119	5008.0
129.05354	1930.5
129.09033	6918.6
131.08516	7215.6
133.08548	2055.4
133.10051	13722.2
135.07973	2485.7
135.11603	29214.5
137.05862	1108.1
137.09563	5145.3
137.13185	10139.5
139.07495	2029.8
139.11115	9905.9
141.06874	1162.6
141.09036	2557.4
141.12642	1448.8
143.06938	1798.6
143.08493	2443.5
143.1059	4912.9
145.10065	10608.5
147.11574	11893.7
149.09543	6578.7
149.13167	19259.8
151.11066	9278.4
151.14705	2701.8
153.09026	2325.0
153.12717	8150.2
155.10588	4107.9
157.0849	1848.1
157.10036	1714.2
157.1216	5595.5
159.10197	3824.6
159.11586	11046.1
161.13173	9166.9
163.11111	5497.7
163.1472	13625.0
165.12648	4578.8
167.10556	4863.9
167.14209	5182.5
169.12126	2649.6
171.10211	1176.1
171.11594	6460.1
171.13655	4452.7
173.11722	3606.6
173.13167	10514.3
175.09573	4110.8
175.10999	2185.4
175.14703	6998.9
177.12607	2336.1
177.16283	6861.4
179.1062	1903.5
179.14191	2379.1
179.17918	1779.9
181.12134	4368.2
181.15746	5603.4
183.13708	1872.8
185.13173	6180.4
185.15102	3109.3
187.13228	2061.3
187.14713	11165.1
189.11127	8477.0
189.12585	1333.2
189.16267	5442.7
191.14124	2694.3
191.17862	8576.5
193.15778	2658.1
195.13837	3572.0
195.17325	1775.0
197.15161	2646.9
199.14775	2763.3
199.16745	2572.2
201.16226	8562.6
203.12598	8809.7
203.17909	1395.6
205.15756	5393.4
205.19426	1972.0
207.13652	1179.7
207.17296	2465.5
209.13379	1271.0
209.15297	4522.9
209.1893	1645.1
211.14876	1959.4
211.1674	2135.3
213.16353	2180.8
213.18338	4249.6
215.12561	1460.5
215.1788	4863.9
217.14182	6683.6
217.19446	1633.4
219.1729	6344.7
221.15239	2076.9
223.14877	1192.2
223.1684	5671.6
225.18356	2082.6
227.17894	1869.2
227.20015	1894.4
229.4861	1135.6
231.13654	1489.1
231.15709	5779.5
233.18942	2408.9
235.16733	2415.3
235.20377	2510.1
237.18304	5964.9
237.22238	1278.2
239.1786	1324.7
239.20035	2042.0
241.2149	1804.1
245.17328	6290.7
247.20355	1462.8
249.18266	1385.2
251.1993	5085.8
253.21455	5472.8
259.18912	5562.8
263.19916	5821.4
265.21478	2296.3
267.2301	1620.3
273.20532	2103.0
275.19949	6139.9
277.21445	4455.9
279.22916	1471.8
285.1683	1290.5
289.21393	4373.7
291.23047	7310.1
293.21051	1918.3
305.24539	2579.0
311.27042	1647.8
313.27145	2423.7
319.26297	1540.3
321.2536	1939.4
329.2821	6923.1
333.27802	2470.5
339.26624	22368.3
347.29233	25612.9
357.2764	51682.1
361.30679	10835.4
365.30402	2415.8
371.29135	21372.3
375.28687	39013.5
379.31964	16439.7
389.24988	1444.2
389.26175	1256.8
389.3013	72697.2
391.33841	1395.6
393.33405	1504.9
395.35129	1700.6
403.35187	1521.7
407.31219	27393.7
411.34372	4842.0
418.99484	1594.7
421.32318	33844.3
439.33765	2648.0
453.34528	2773.5
457.34982	22517.8
488.23477	2005.4
488.36432	39941.7
489.31018	1541.0
489.35648	1552.0
513.36432	1232.4
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IDS
PEPMASS=488.391968
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 53.0815; sirius atomic difference: 5C, 9H, -1O; buddy atomic difference: 1C, 11H, 1N, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IDS
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IDS
SCANS=2571
ADDUCT=[M+H]+
EXACTMASS=487.384667773438
FORMULA=N/A
SPLASH=splash10-0udr-0593400000-47c75d8183b6053e69d2
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Orbitrap Fusion
IONIZATION=ESI
CHROMATOGRAPHY=LC
121.10002	2487.5
121.53835	351.4
123.116	679.6
125.09502	3044.7
127.12863	345.2
129.08954	2310.3
131.00435	337.7
131.08488	643.6
132.30521	334.6
135.07942	644.5
135.11568	2820.0
139.11063	5022.8
142.89986	355.8
143.06876	1186.1
149.09494	1223.0
149.12231	418.7
149.1311	1472.1
153.08989	1679.7
153.1265	1477.4
157.12061	1404.6
159.11562	717.6
163.14636	1467.6
171.09946	1090.6
171.11508	824.7
171.13672	1736.9
173.43614	4383.1
175.09482	1112.8
181.15761	788.9
185.11568	3024.4
189.11011	2599.7
195.17194	678.4
199.1324	839.7
199.16711	1064.9
203.12605	26633.0
205.19331	814.0
211.14755	673.3
217.14116	14385.2
223.20403	1017.0
227.16235	719.8
231.15681	4717.5
235.20392	776.4
237.21727	601.8
239.53897	687.6
241.17746	848.9
241.21567	900.6
245.17168	1962.2
251.19984	686.7
253.21471	1509.9
255.22983	954.7
259.18948	2074.7
269.0885	688.9
269.245	1158.4
271.22452	2907.9
273.20441	4873.9
278.16806	388.9
285.23941	1580.5
287.22012	2987.7
301.23444	6412.8
315.24905	1743.3
316.8024	768.7
328.80963	668.9
329.28067	829.0
332.548	702.5
339.26382	813.4
347.29001	3188.9
348.6535	871.7
349.73602	638.9
357.27545	1390.3
375.28888	3090.1
379.31757	2114.2
383.31516	757.2
389.30316	1239.3
389.33615	1263.1
395.34818	779.7
407.31171	1290.0
410.93253	719.2
411.3443	1062.9
414.04947	652.8
421.36414	1266.2
439.34277	739.7
447.341	1342.2
455.6275	705.7
457.34988	6085.3
462.45462	734.9
471.36435	1639.4
488.23181	1100.4
488.36691	15356.7
491.57336	677.2
493.45706	699.1
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IDT
PEPMASS=488.391905
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 53.0814; sirius atomic difference: 1C, 8H, 1O; buddy atomic difference: 1C, 11H, 1N, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IDT
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IDT
SCANS=2572
ADDUCT=[M+H]+
EXACTMASS=487.38460547131103
FORMULA=N/A
SPLASH=splash10-007t-4961100000-1b7a357608c020ff7895
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive Plus
IONIZATION=ESI
CHROMATOGRAPHY=LC
55.05432	16610.9
57.03344	4792.0
57.06987	23601.8
66.96575	3600.8
67.05395	51318.4
69.03304	3099.8
69.06956	65650.0
71.04875	7687.4
71.0853	15019.2
72.34679	3242.7
73.09182	14060.4
73.09605	11151.0
79.05375	7536.7
81.06944	97692.6
83.04891	4601.9
83.08508	81052.9
83.19576	3180.9
85.06439	14871.3
85.10041	5523.5
91.05387	5846.7
93.06932	42059.6
95.08496	100630.5
97.06417	46964.8
97.1006	66527.3
97.7511	3765.7
99.07975	13414.2
101.05929	7031.3
103.25576	3795.3
105.06915	6051.1
107.0848	63104.5
109.06413	4412.7
109.10057	76249.7
111.04328	4202.8
111.0798	38937.9
111.11604	53018.0
113.05921	5432.4
113.09501	3620.5
115.07435	15999.1
119.08494	16701.8
121.10044	96075.2
123.11626	33485.6
125.09543	38187.2
125.13173	14097.8
127.07459	6286.0
127.11096	4721.4
129.09024	19450.1
131.08475	16342.9
133.1004	13271.7
135.08022	5275.1
135.11597	156092.2
137.09518	6880.8
137.13177	19008.2
139.07462	7633.4
139.11093	38094.1
143.10527	4693.8
145.10074	14139.6
147.07962	3801.9
147.11565	15938.1
149.09476	5386.1
149.13171	117794.3
149.14305	4436.8
151.11096	7336.1
153.09007	7929.6
153.12657	85326.8
157.12148	8066.1
159.10172	4826.0
159.11485	24140.8
161.13156	14925.2
163.11041	18942.9
163.14716	74878.3
167.10646	5960.7
167.14229	63737.3
171.1158	6512.6
171.13693	15011.4
173.13104	31124.6
175.14641	5252.1
177.12662	16859.1
177.16225	32802.3
179.17691	3902.6
181.12097	14842.0
181.15752	49398.9
185.15315	25969.1
187.14662	17823.7
189.11064	22269.9
189.16202	4710.6
191.14073	4434.1
191.17821	34554.0
195.13676	6800.9
195.17259	21538.1
199.13031	3848.1
199.16858	18678.5
201.16168	4050.4
203.1266	56035.9
205.15738	5313.3
205.19435	6172.7
209.15186	18521.0
209.18849	28918.2
211.14706	4118.5
213.14731	7196.5
213.18382	7704.6
217.14238	34003.8
219.17355	3585.5
223.1682	12691.0
227.16331	6224.2
227.19882	14435.8
231.15776	168262.8
235.20323	4791.1
237.18311	18621.9
241.17813	5396.2
241.21512	7924.9
245.14799	5703.8
245.17334	218319.0
251.19818	6020.2
255.19574	5635.6
255.22743	4264.2
259.1889	164845.0
271.22479	4216.7
273.20438	140482.6
287.22018	104116.4
301.23657	20912.0
329.28201	15506.8
333.27802	4170.9
339.26788	5767.1
347.29254	56745.2
357.27469	50161.8
361.30588	14542.1
374.84058	3390.7
375.28564	40725.0
379.31741	42562.2
389.29306	25207.0
389.34589	34235.0
389.44989	3671.9
395.34799	4535.9
403.35287	14774.4
407.31345	36046.1
411.34409	6215.7
421.36816	49489.9
457.34854	52087.9
459.19882	3563.8
471.36331	5655.2
488.36432	35382.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IDU
PEPMASS=488.395506
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 53.085) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IDU
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IDU
SCANS=2573
ADDUCT=[M+H]+
EXACTMASS=487.3882059290981
FORMULA=N/A
SPLASH=splash10-052k-4950200000-eb0f8ad77daa263f1a55
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive HF-X
IONIZATION=ESI
CHROMATOGRAPHY=LC
50.54761	961.2
50.61235	1049.8
51.70493	1493.2
53.86593	992.9
55.05501	4408.9
56.69678	1084.5
57.03416	1362.3
57.07056	10255.9
59.06099	2160.6
59.97997	1198.9
62.31358	1282.0
62.98245	1378.4
64.86655	1149.8
67.05489	8698.5
67.50195	1494.9
67.51835	1545.2
67.53367	1179.6
69.07049	14951.3
69.80145	1073.9
71.04971	3501.9
71.08611	4530.0
71.53065	1086.0
73.02893	3922.0
73.33879	1027.3
79.05468	3299.1
80.9484	8187.1
81.07045	17253.8
82.07381	1293.9
82.5553	1099.9
83.04973	2268.0
83.08365	1621.1
83.08607	17752.7
85.06525	4989.6
85.10161	2554.2
86.79974	1004.5
89.0602	4216.4
89.32634	1074.7
90.97705	8663.8
91.05453	1846.0
91.05786	1320.4
93.07037	8814.6
95.04953	1822.1
95.0827	1901.4
95.08598	27925.1
96.08916	1839.4
97.06519	10042.3
97.10162	18213.7
98.10487	1224.8
99.04427	3734.6
99.08073	3600.9
101.06012	3188.6
103.05282	1298.0
103.89491	1147.9
105.07012	3468.5
107.08585	14889.2
109.06505	3158.5
109.10147	21466.2
110.10469	1711.7
111.04443	1650.6
111.0808	10724.7
111.11713	6310.8
113.05998	2743.3
113.09629	1510.9
115.07541	4240.7
117.07003	1928.1
119.08567	6178.3
121.10133	17106.7
121.28358	1080.6
122.10452	2798.4
123.04179	6312.6
123.0806	6769.1
123.11692	14141.9
125.05992	1470.5
125.09628	14891.0
125.13271	1908.6
127.07552	2467.7
127.11213	2489.3
129.09125	2396.1
131.08543	4367.6
133.08597	1654.7
133.10107	5610.9
135.08047	5266.4
135.11682	16455.9
136.12024	1748.5
136.41931	1204.7
137.0574	3549.0
137.09593	4353.4
137.1324	5367.3
139.07498	3490.0
139.1118	4614.7
140.49622	1115.0
141.09093	1370.1
141.12682	1120.9
143.07092	1213.0
143.10666	3957.8
145.1011	3023.7
147.08015	1465.4
147.11661	5514.0
149.09612	1577.0
149.13249	22583.3
150.13583	3667.4
151.0751	2061.7
151.11157	2352.2
151.1478	2749.0
151.95155	1650.1
153.091	4117.3
153.12732	5819.8
155.10645	3977.0
157.0856	2666.1
157.10081	2552.5
157.12228	4226.8
158.9641	9152.3
159.08087	1233.2
159.11662	7083.2
161.09581	1485.0
161.13231	4905.9
163.11179	3370.6
163.14803	24694.0
164.15134	3867.9
165.12718	3538.6
165.16339	1603.0
167.1062	1272.9
167.14297	12868.1
168.53287	1034.9
169.08568	2911.9
171.10161	2382.8
171.11696	1726.1
171.13806	1826.3
173.11803	1722.0
173.13251	12840.5
175.11177	1600.0
175.14796	3480.3
176.22636	1164.8
176.42261	1131.0
177.12738	5542.6
177.16386	9708.0
178.1675	1359.8
179.10593	2044.7
179.14267	1810.3
181.08347	1667.2
181.12244	1196.8
181.15865	14326.2
182.16174	1684.2
183.13741	1284.1
185.11745	6355.8
185.13257	1440.1
185.15363	3194.0
186.119	1639.9
187.13234	1588.8
187.14812	3827.9
189.11194	6105.2
189.12743	1216.5
189.16321	1614.6
191.10652	1851.7
191.14279	4472.9
191.17917	3842.0
193.08374	1553.9
195.09999	1784.0
195.13803	2984.7
195.17419	6211.7
197.07805	2805.1
199.13245	2135.7
199.14793	1416.2
199.1694	2646.2
200.95137	1585.3
201.12712	1780.0
201.16348	2167.6
203.12772	39561.8
203.17995	1875.7
204.13116	3714.9
205.15913	1756.1
209.07849	2735.1
209.11514	1341.0
209.15352	4858.0
209.19	2181.5
209.49275	4385.2
211.09515	1162.1
213.14822	2361.3
213.1853	3924.5
215.17899	1360.5
216.9223	9614.0
217.14388	5415.9
217.15677	987.5
217.19533	2037.6
219.21045	1407.6
223.16959	2354.4
226.95116	8538.8
227.16412	6560.6
227.20058	2201.5
229.14374	1704.1
231.15892	10235.0
232.16255	1817.4
233.11569	1321.6
233.18979	1382.3
235.20531	3304.1
237.2207	1754.0
241.17955	9604.8
241.21657	1294.5
245.17471	37974.9
246.17825	4294.5
249.18437	1913.1
253.21593	2629.6
255.19533	3890.3
259.19019	59663.9
260.1936	8804.8
261.19614	1482.4
267.23239	1603.7
271.22653	8319.9
273.20566	26546.0
274.20956	4304.9
279.23083	1321.5
285.24149	2363.0
285.96069	1400.7
287.2218	7455.0
291.23096	1369.0
295.26254	2167.8
303.23141	1694.6
303.42697	2325.1
329.28467	1359.0
347.29349	6965.5
348.29648	1977.3
357.2789	4541.4
361.30927	2495.6
375.28787	2178.2
376.20242	2274.4
379.31921	7395.8
380.32324	2650.2
387.32324	1973.2
389.30505	2958.2
389.33966	1481.8
407.31528	5469.9
411.3468	3265.8
418.99509	4439.1
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486.50137	2519.7
487.21866	2704.5
487.25729	2002.6
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487.37064	9262.2
487.41257	5993.4
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489.31882	6891.7
489.354	32973.4
489.39221	14077.1
489.42685	5274.9
490.32239	1712.9
490.35788	4643.2
490.39258	3270.7
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IDV
PEPMASS=488.394069
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 53.0836; buddy atomic difference: 1C, 11H, 1N, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IDV
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IDV
SCANS=2574
ADDUCT=[M+H]+
EXACTMASS=487.386769374018
FORMULA=N/A
SPLASH=splash10-0fri-6982400000-a3937a350d1568d99daf
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive Plus
IONIZATION=ESI
CHROMATOGRAPHY=LC
52.5223	624.6
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357.27866	1383.6
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395.35358	859.1
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457.35135	3688.8
488.19427	748.2
488.3367	12782.4
488.37399	7297.2
488.40771	694.5
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IDW
PEPMASS=488.394328
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 53.0838; sirius atomic difference: 2C, 7H, 5N, -3O; buddy atomic difference: 1C, 11H, 1N, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IDW
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IDW
SCANS=2575
ADDUCT=[M+H]+
EXACTMASS=487.387027841301
FORMULA=N/A
SPLASH=splash10-0002-3924000000-4fbf91708e2382dc8c2b
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IDX
PEPMASS=488.394486
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 53.084; buddy atomic difference: 1C, 11H, 1N, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IDX
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IDX
SCANS=2576
ADDUCT=[M+H]+
EXACTMASS=487.38718616308
FORMULA=N/A
SPLASH=splash10-000w-3911000000-a625689230d2f154acc9
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IDY
PEPMASS=488.39461
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 53.0841; sirius atomic difference: 2C, 7H, 5N, -3O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IDY
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IDY
SCANS=2577
ADDUCT=[M+H]+
EXACTMASS=487.387310255651
FORMULA=N/A
SPLASH=splash10-08mi-2901000000-c33f975298f37c69e57a
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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111.11703	15841.5
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113.05198	4081.8
113.05994	67798.5
113.09605	2949.1
115.07584	5377.2
119.08604	6584.9
121.10149	23490.4
123.08063	10570.3
123.11698	28466.4
124.1207	2058.1
125.09621	25154.8
125.13223	5370.8
127.07583	6064.0
129.09109	10855.4
131.06978	1953.2
133.10153	5957.1
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137.09637	5776.4
137.13264	13274.2
139.07565	3182.6
139.11205	10738.7
140.36009	1861.3
141.09109	8041.2
143.0703	4331.0
143.10672	6235.2
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147.11746	5904.5
149.0966	3136.1
149.13252	19699.3
151.11223	3372.0
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153.09114	10833.7
153.12737	9285.5
155.10687	5631.9
157.12259	7782.1
159.11717	5299.5
161.13287	5577.8
163.14778	15633.3
165.12767	3762.4
165.16319	3898.0
167.10658	4446.5
167.1432	7273.8
167.65369	2013.8
169.12265	5385.3
171.10222	3672.7
171.13786	4607.6
173.1324	3656.0
175.14819	4839.6
177.12799	3723.9
177.16411	12161.7
177.46321	1808.7
179.14261	2753.0
179.17931	2225.7
181.12253	2673.7
181.15906	2900.1
185.11758	6933.9
185.15323	4302.7
189.16402	4657.5
191.17976	7892.9
193.159	3132.0
195.17453	4190.0
199.16969	2804.4
207.17592	2180.5
209.15462	4598.0
213.1851	2819.5
219.21144	4830.8
221.18912	2098.6
237.18651	2414.2
251.20134	2423.3
263.23813	2071.3
275.46567	2068.5
319.29636	1994.6
321.27963	2986.3
329.28552	4372.8
347.29428	20957.3
347.68436	2225.6
353.30533	2159.7
357.27927	3021.0
361.30872	10412.3
371.29355	4287.3
379.31973	24008.4
389.30493	5089.1
393.3367	2616.7
403.31973	3433.9
407.3165	2750.2
411.34698	6862.1
447.34457	3170.1
449.36295	1946.5
453.36102	3105.1
458.8569	2308.2
470.58163	2160.5
488.33926	3219.2
488.37497	2268.9
495.46317	2124.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IDZ
PEPMASS=488.394691
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 53.0842) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IDZ
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IDZ
SCANS=2578
ADDUCT=[M+H]+
EXACTMASS=487.38739104021
FORMULA=N/A
SPLASH=splash10-08fs-2901000000-e5f43f28110a95c16cc9
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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81.07048	15640.4
83.08607	19463.4
85.06554	7234.8
85.10172	3506.0
91.95075	3529.7
93.0704	9700.1
95.08593	29767.6
97.06532	8306.0
97.10162	15455.2
99.04449	17298.7
99.08072	5969.2
100.80829	1630.2
101.06026	4500.1
105.07027	3135.3
107.08595	25977.1
109.06519	6047.6
109.10149	35882.3
110.10484	2724.8
110.4723	1808.9
111.04442	2114.8
111.08063	26767.5
111.11718	11221.9
113.06003	58573.6
113.0675	3547.8
113.09634	2896.2
115.07602	2867.1
119.08636	2845.7
121.10133	19588.5
122.10488	1909.4
123.08116	5238.7
123.1171	20481.4
124.12015	2061.7
125.09633	14584.5
125.13285	3877.8
127.07569	7067.8
129.09132	6301.3
133.10138	6731.6
135.08032	2216.8
135.11717	10859.8
137.09669	6980.7
137.13271	9366.0
139.0755	2116.4
139.11194	7543.0
141.09142	7176.3
143.10678	4812.7
145.08643	2550.6
147.1169	4449.0
149.09642	2197.0
149.13258	12571.0
150.58607	2055.2
151.14879	5994.5
153.09143	8479.1
153.12762	6922.1
155.10683	5035.5
157.12234	6303.4
159.10236	2386.0
159.11691	3059.7
161.13292	4522.2
163.11287	2557.2
163.14818	13347.8
165.12756	1778.3
165.16426	2558.9
167.10663	2519.9
167.1295	1853.3
167.14348	6171.4
169.12265	4331.1
171.10201	3472.7
171.13831	3170.8
175.14847	6217.6
177.16415	7365.4
179.14375	2920.5
181.12296	2214.7
181.15974	2873.1
185.11757	6993.6
187.14784	2412.9
189.16473	2445.4
191.17958	6159.6
193.15877	2737.7
195.13641	3288.3
199.17006	2961.5
203.20555	1860.1
221.19083	2924.1
237.18555	3777.1
237.22153	4173.4
265.2193	2179.0
329.28201	1938.1
347.29373	14508.2
353.3046	3597.4
361.30988	8969.2
371.29318	2333.0
379.32037	17994.4
389.30453	5566.3
411.34879	3813.5
447.34515	2669.2
488.33569	3375.4
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IE0
PEPMASS=488.394881
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 53.0844; sirius atomic difference: 2C, 7H, 5N, -3O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IE0
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IE0
SCANS=2579
ADDUCT=[M+H]+
EXACTMASS=487.387580519269
FORMULA=N/A
SPLASH=splash10-052b-2922000000-44fe7082dfc829cc5a9f
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
76.01225	1848.8
79.05459	6602.6
81.07005	35665.4
83.04924	3219.1
83.08572	20741.4
85.0649	8210.2
85.10116	4236.6
87.42726	1859.5
89.05967	5243.6
91.05428	5865.4
91.86722	2081.9
93.07003	10181.0
95.04909	5411.3
95.08556	43497.4
96.08883	2670.8
97.06489	10853.3
97.10117	19188.8
99.04412	5370.7
99.08047	6206.6
101.0599	6262.6
105.06998	7671.8
107.07008	2809.3
107.08551	20065.8
109.06499	5594.7
109.10118	36216.0
111.04405	9047.5
111.0805	10501.1
111.11694	13929.0
113.05962	8401.0
113.09631	4456.5
115.03872	3185.0
115.07533	13694.2
117.06987	3831.9
119.08561	11471.4
121.06506	4894.5
121.10113	31268.5
123.08066	7605.0
123.11664	19351.4
125.05956	3400.5
125.09605	11677.3
125.13225	1947.0
127.07525	3327.2
127.11206	4758.1
129.05472	9282.4
129.09125	5794.1
131.07079	3030.7
131.08586	6199.6
131.10681	2469.1
133.10124	11910.6
135.08073	6074.5
135.11678	21842.5
137.0965	9069.7
137.13254	12172.4
139.0757	2739.3
139.1114	12494.1
141.09161	3592.4
143.07037	6540.6
143.10695	6826.6
145.10074	9697.4
147.08095	2905.0
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149.09624	5841.4
149.13255	18865.3
151.11197	8346.1
151.14859	5736.8
153.09113	3503.8
153.12772	9548.6
155.10696	7560.3
155.14355	2128.3
157.08548	3575.6
157.1015	3817.0
157.12285	5688.8
159.10271	2724.9
159.11714	6419.4
161.08145	3951.9
161.13251	9678.2
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165.12784	7219.0
165.1646	2937.1
167.10719	3852.1
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171.11627	4139.6
171.13806	11097.7
173.11722	8447.6
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175.09694	2990.6
175.11185	2796.5
175.14877	4275.9
177.12799	4825.2
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181.12215	2933.3
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183.13748	2823.6
185.13324	2331.6
185.15398	8615.3
187.13306	3463.9
187.14809	5355.7
189.11209	5740.8
189.12767	3127.3
189.16406	6396.2
191.14346	2716.2
191.17992	6986.3
193.12291	2932.3
193.15929	5048.8
193.19704	2877.3
195.13783	3002.6
195.17342	2880.5
197.15405	3017.4
199.14934	3709.3
199.16962	9419.5
201.14851	3027.5
203.12784	7950.9
204.19067	1997.8
207.13812	5370.9
207.21085	2748.1
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209.18964	4130.6
213.16527	3008.5
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221.18999	4252.6
223.17007	2375.9
227.20056	3551.7
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235.20592	6945.0
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239.19928	2289.9
241.21657	3835.6
245.22618	2386.2
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249.18648	6980.1
251.20032	2754.6
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263.20105	4626.1
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275.2019	2795.1
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279.23184	3786.9
281.05188	4372.9
281.2131	2820.1
283.1911	3072.7
289.21576	2607.4
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299.0618	63060.8
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319.26163	3143.4
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337.27286	2443.2
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347.29437	34765.9
357.27856	40208.4
361.30951	5006.6
363.31165	5724.1
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375.28976	24101.3
379.31982	16327.7
389.30188	34217.7
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403.35547	3515.3
407.31403	20866.2
411.35019	2909.9
421.32028	11491.3
421.37115	6829.9
457.35333	15887.2
488.2305	5932.0
488.34747	2996.3
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IE1
PEPMASS=488.395126
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 53.0846; sirius atomic difference: 5C, 9H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IE1
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IE1
SCANS=2580
ADDUCT=[M+H]+
EXACTMASS=487.387825551747
FORMULA=N/A
SPLASH=splash10-01pk-2922000000-9cf3a62d47f900654438
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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81.07017	28473.3
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85.06497	10163.2
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97.06485	6525.4
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105.0705	3758.9
107.08572	17422.5
109.06535	1921.9
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111.04424	4575.3
111.08067	6742.5
111.11706	18924.1
113.05994	20596.1
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119.08589	8184.6
121.10147	20696.6
123.08046	2628.4
123.11721	15549.1
125.09634	15158.6
125.13277	2207.0
127.11182	13141.4
129.05479	4400.4
129.09102	5080.1
129.12756	8039.5
131.07037	5503.8
131.0858	3221.9
133.10147	8132.0
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135.11697	18650.8
137.09628	5243.4
137.13254	5858.6
139.112	5746.1
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143.10693	2035.0
145.10115	2815.0
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151.14842	2507.3
153.09097	3768.5
153.12756	4290.2
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157.1225	5779.7
161.08055	2809.8
161.13297	5725.2
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163.14836	30861.2
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171.10213	3081.4
171.13829	5234.9
173.11749	5196.1
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175.09695	8626.9
175.11064	2237.7
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179.14342	2648.4
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203.12796	21374.2
203.18021	2246.8
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207.17506	2181.2
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213.18642	2323.4
217.19589	6953.9
235.20586	8817.8
247.24277	2227.3
253.21696	5668.4
265.21704	12766.2
267.23074	2889.0
268.48697	1930.3
271.22754	8905.7
273.20734	7109.4
275.20111	5339.9
285.24341	4493.2
293.21143	6654.4
301.29086	3979.5
305.2486	3980.6
311.22253	27464.4
327.25327	9326.8
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333.27921	5628.6
343.2486	9758.3
347.29544	16370.8
363.32825	2322.7
371.33063	4717.2
375.29007	10718.5
379.32083	8506.8
389.34323	18415.4
395.35162	5447.8
403.35693	5279.8
404.38654	2184.7
407.31705	6661.5
407.9426	2471.5
418.60059	2070.8
421.37076	18553.9
488.37064	6587.4
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IE2
PEPMASS=488.395033
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 53.0845) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IE2
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IE2
SCANS=2581
ADDUCT=[M+H]+
EXACTMASS=487.387733495727
FORMULA=N/A
SPLASH=splash10-007k-4911000000-a548a9ae30ef9d0fc029
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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57.03378	6091.0
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67.0543	17041.3
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85.06467	8072.9
85.07658	4118.4
85.10115	4648.4
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89.05984	7813.1
90.6606	1921.4
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95.04996	7848.5
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98.07214	1801.7
98.09518	1641.2
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101.06038	11337.4
105.0704	8899.0
107.04926	2246.1
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107.08605	21121.2
109.06518	21494.7
109.1018	34368.1
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111.04411	10904.3
111.08077	20988.2
111.11736	12670.0
112.07582	2427.8
112.08701	13649.5
113.06036	18083.3
113.09686	3990.1
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115.07565	13470.0
115.40081	2007.9
119.08534	11455.2
121.06479	5017.2
121.10142	33187.9
123.04226	2195.1
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123.11726	20889.5
125.05919	8829.3
125.09631	26514.8
125.13227	4419.2
126.10188	3070.2
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127.11135	5849.0
128.74054	1815.6
129.05428	2420.0
129.09183	7161.4
131.06911	2274.1
131.0862	3591.1
133.101	9555.7
135.08046	11749.2
135.11633	16235.1
136.11853	2336.0
137.0589	3683.9
137.0954	14316.3
137.13199	8137.9
139.07506	12994.5
139.11191	12670.9
141.09125	9538.0
143.07057	4695.6
143.10629	6374.1
145.10168	8595.5
147.07985	2307.1
147.11647	8938.1
149.09706	8480.9
149.13324	14649.2
151.07495	6329.7
151.11195	8401.3
151.1472	5918.8
153.09021	14936.5
153.12842	5661.7
154.91629	2130.9
155.07004	2636.4
155.10657	9240.1
157.08623	8446.1
157.12172	4602.8
159.10194	2578.1
159.11719	5413.0
161.09659	4356.1
161.13344	6984.9
163.07561	2184.9
163.11118	8264.5
163.14894	9193.5
165.09137	6488.0
165.12759	6683.7
165.16383	4031.5
167.07092	3558.0
167.1078	3659.6
167.14264	5730.9
169.08626	19609.8
169.12384	2737.9
171.10225	4222.2
171.13835	2734.2
173.1178	4372.4
173.13077	4386.5
175.09656	3320.3
175.11415	2759.9
175.14713	4545.8
177.09155	2689.1
177.12733	3974.0
177.16312	3867.5
179.10721	6922.4
179.14359	3842.7
181.08577	3720.5
181.15977	4352.5
183.10207	4758.7
183.13733	2284.1
185.13544	2718.6
185.15456	4937.9
187.11058	2367.9
187.13243	3888.1
187.147	2522.9
189.11256	7669.0
189.12737	4338.5
191.10675	2531.7
191.14435	2557.5
191.17944	3645.7
193.12251	4441.0
195.10046	3420.9
195.13666	6171.8
195.17545	3322.7
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199.09532	2308.5
199.16995	3613.1
203.12901	25529.9
203.14571	2686.6
203.18141	2584.4
205.12109	2997.4
207.13959	2160.2
209.11629	4243.9
209.15358	2611.5
211.13304	4157.8
213.11124	2051.3
217.1431	6975.0
217.19472	4909.1
221.11855	2285.8
221.15286	3438.9
223.16948	1989.2
223.20743	2500.8
227.1304	3215.5
231.15779	5171.7
235.20418	6000.0
237.18761	3930.5
237.22226	3916.6
245.17365	3689.5
247.20734	2391.5
251.20024	2467.7
259.18878	5965.1
265.21762	3700.1
277.21771	3386.8
279.23401	4697.0
285.24283	2452.8
305.24835	2198.9
307.22589	2356.8
307.25653	2446.6
309.24335	2620.2
313.32251	2101.2
318.85052	2164.9
323.2597	2368.4
329.28043	2555.9
333.27847	7447.0
347.29761	15328.9
357.28223	10136.9
361.3075	3646.0
365.30792	3316.6
371.2952	3851.7
375.28995	12026.0
379.32184	17859.1
389.30624	7989.0
395.35071	2650.1
403.35223	2581.6
407.31424	10146.1
411.34573	4591.9
421.32944	6786.6
437.24756	2142.9
439.33661	4883.8
457.35208	8866.6
488.28702	2241.1
488.36752	10076.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IE3
PEPMASS=488.395192
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 53.0847; sirius atomic difference: 5C, 9H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IE3
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IE3
SCANS=2582
ADDUCT=[M+H]+
EXACTMASS=487.387892175778
FORMULA=N/A
SPLASH=splash10-007k-4920000000-b439590f2fa602cbc8f7
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
55.01807	2239.4
55.05449	14133.4
57.03378	6428.1
57.0702	14713.1
59.04938	5152.1
59.06057	7622.9
67.05428	17771.7
69.03362	5958.9
69.07008	29551.1
71.04916	6142.4
71.08536	10585.9
73.06473	5992.4
74.09632	3329.2
75.04442	2308.7
75.71741	1670.6
79.05456	6911.2
81.0701	39839.1
83.04923	8669.5
83.08582	38821.8
85.0282	4467.6
85.06461	9129.0
85.07582	4548.0
85.10114	3088.0
87.09186	4425.3
89.05982	5936.1
91.05411	2729.2
91.79546	2960.6
91.80046	2493.8
93.0701	17573.4
95.04906	6660.6
95.08593	46501.8
95.33894	2043.8
97.06555	53471.1
97.10183	27643.1
98.07121	2891.0
99.04398	24160.9
99.08022	8932.0
101.06026	16574.1
105.07033	4474.9
107.07026	6492.4
107.08596	27894.2
109.06522	23273.4
109.10181	32945.0
111.04408	12459.0
111.08076	34138.6
111.11725	14187.3
112.08706	6210.9
113.06025	23770.3
113.09684	3213.3
115.07564	17687.2
119.08527	7693.9
121.06477	4020.8
121.10146	39685.1
123.04224	3762.8
123.07202	1324.7
123.08101	41035.7
123.11737	21296.9
125.05904	9200.8
125.09633	34195.0
125.13226	4047.8
127.03931	2675.8
127.076	8585.3
127.11134	2495.5
129.05426	2552.1
129.09181	7413.9
131.08618	6088.6
133.08488	2233.6
133.10091	8160.1
135.08049	8745.6
135.11623	26980.0
137.05888	3860.4
137.09541	15430.5
137.13197	7110.6
139.07472	14370.7
139.11246	12344.3
141.09096	9686.2
143.07056	6527.4
143.10641	10124.8
145.10165	6394.9
147.08153	2716.2
147.11707	6131.7
149.09532	8829.4
149.13351	24515.3
151.07494	3861.0
151.11194	7454.0
151.14896	4960.6
153.05473	5281.4
153.09074	19954.1
153.12675	14952.2
155.07002	4257.3
155.10666	5361.9
157.08621	8578.7
157.1217	6971.4
159.11703	10023.9
161.09656	2345.6
161.13342	4849.3
163.07559	3185.9
163.11115	6831.5
163.14842	28711.0
165.09151	9243.8
165.12758	3064.8
167.07091	4762.2
167.10779	6634.4
167.14276	16601.9
169.08673	18238.3
169.12173	4664.5
171.06615	2569.7
171.10223	3386.8
171.1171	3625.6
171.13834	3262.3
173.11778	3271.2
173.13211	13653.9
175.09654	4742.8
175.11192	5276.7
175.14709	3213.3
177.09154	3733.4
177.1273	8313.8
177.16292	11540.7
179.10718	7965.5
181.08575	5055.7
181.12274	4940.0
181.15744	19204.8
183.10205	7081.4
185.13065	2589.1
185.15454	4158.3
187.14699	4248.4
189.09528	1744.7
189.11229	10804.8
189.1619	3500.5
191.10672	2469.6
191.14432	4811.5
191.17941	5842.1
193.12248	5404.2
195.10043	4520.0
195.13922	6797.0
195.17543	6111.7
199.16992	5135.9
201.16324	2686.9
203.12617	49186.7
203.14293	3132.2
203.17863	2647.7
207.13956	3899.3
209.11626	3605.7
209.15355	3713.6
213.18501	4930.4
217.12486	3241.5
217.14197	12354.1
219.21269	3506.8
220.73227	1889.6
223.16945	4207.5
225.11441	2930.8
227.12712	2660.2
227.20183	2566.6
228.9993	2697.3
231.15765	25731.3
237.18758	2256.4
241.18069	3246.7
245.17352	39318.4
251.12848	2732.2
251.20021	2395.3
259.16104	2442.9
259.18857	57356.5
273.20679	22965.1
287.22137	11387.6
293.24481	2955.7
301.45435	1949.2
329.28604	3219.1
347.29108	14973.4
357.28262	5408.4
361.30743	5810.7
375.29065	6345.3
379.32297	16083.3
389.30618	5960.0
393.33759	2826.7
407.31561	7196.2
411.3457	5914.0
421.33759	2733.8
457.354	9501.1
488.19485	3149.1
488.25626	3041.2
488.35745	9177.4
488.43027	2818.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IE4
PEPMASS=488.39544
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 53.0849; sirius atomic difference: 1C, 8H, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IE4
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IE4
SCANS=2583
ADDUCT=[M+H]+
EXACTMASS=487.388139978474
FORMULA=N/A
SPLASH=splash10-006t-4910000000-10fe5edd3b70e2542f7f
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
50.63258	1829.8
55.05449	12558.3
56.04974	1848.0
56.81989	1772.1
57.03134	1647.3
57.03379	5906.1
57.07018	8256.4
59.04939	6196.0
59.06059	4853.1
67.05425	16680.2
69.03365	4054.6
69.07014	27873.3
71.04918	7337.1
71.08555	5816.6
73.06474	5759.8
74.09634	1760.4
78.01804	1772.7
79.05458	7241.8
81.07008	27164.2
83.04926	5471.1
83.08581	23802.8
85.02897	4919.4
85.06543	5470.4
85.07585	3825.1
85.10117	3118.1
89.05976	11060.1
93.06994	16494.1
95.0491	4237.3
95.08593	38022.1
96.08956	2184.3
97.06555	46946.8
97.10176	15878.9
99.04475	25987.8
99.08048	8757.9
101.06031	16297.1
105.07036	4818.4
107.07033	15536.7
107.08596	21588.5
109.06507	21572.5
109.10186	29731.2
109.10841	3478.6
111.04396	14857.3
111.0808	22712.1
111.11749	12088.9
112.0871	3603.4
113.06018	23217.1
113.09573	1981.7
115.07581	16481.7
119.08531	8010.2
119.74759	2000.7
121.06481	3173.3
121.10146	27921.4
123.08112	37631.6
123.11735	19665.0
124.08331	2279.0
125.05947	9930.0
125.09658	24335.0
125.13362	2690.2
127.07603	7546.4
129.09045	6654.2
131.07056	2965.7
131.08621	4719.7
133.10095	8036.4
135.08054	6488.2
135.11627	24388.4
137.05893	5765.0
137.09563	14008.9
137.13202	7912.8
139.07552	11700.6
139.11198	16797.8
141.05458	3473.5
141.09114	7771.4
143.0706	4701.6
143.10632	5402.6
145.1017	5551.5
147.06465	2978.6
147.07988	2976.5
147.11711	7675.0
149.06082	2191.7
149.09537	7162.2
149.13329	15158.3
151.07498	5628.9
151.11198	6167.1
151.14723	3069.4
153.05478	5450.1
153.09105	13659.6
153.12859	10889.2
155.07007	3307.2
155.1067	7611.1
157.08626	6830.6
157.12175	4528.5
159.1172	4769.8
161.08109	3295.3
161.0966	3542.5
161.13347	2536.6
163.07564	2385.8
163.11119	6817.7
163.14925	9504.0
165.09164	9050.5
165.12762	4355.9
165.16386	2501.4
167.07095	4158.4
167.10783	5554.5
167.14267	5673.6
169.08664	20368.3
169.12178	4467.3
171.10228	3388.4
171.11714	10593.8
171.13838	3724.3
173.09622	2414.2
173.13295	5034.2
175.09659	3397.1
175.11198	3314.0
175.14716	5145.8
177.09158	1933.9
177.12737	4110.4
177.16315	3393.8
179.10724	8385.5
181.0858	4665.7
181.1228	6265.1
181.15981	4573.4
183.1021	5606.4
185.15221	4406.1
187.14948	4165.2
189.11281	10759.3
189.1274	2301.2
189.16194	3289.7
189.21379	2011.7
191.10678	3131.1
191.17947	4977.9
193.12	4547.0
195.10049	2873.4
195.13669	4146.9
195.17549	3015.2
197.11687	3831.8
199.09801	2353.0
199.16998	3292.3
201.11189	2273.6
203.12624	31750.1
203.14574	3225.6
205.15736	2695.0
205.1936	4448.4
207.1368	3169.1
209.11632	4401.9
209.15361	2851.9
209.19092	4059.1
211.13017	2400.8
211.15054	3501.9
213.1467	2464.3
217.14215	13156.8
223.13158	2366.9
223.16951	2379.3
231.15755	25413.5
237.18417	2943.7
241.18077	2079.9
241.21631	2610.7
243.32693	2396.7
245.17278	14906.7
245.48352	1933.9
251.12854	2366.0
255.2327	2212.5
259.1879	11516.0
273.20731	9993.2
274.91589	1844.5
287.22321	13467.6
291.19308	2466.6
301.23608	8855.5
328.77094	1860.4
329.28049	3073.5
347.29199	8479.6
357.28271	2493.2
358.31638	1816.2
365.30798	2410.1
375.29077	7118.7
379.3205	8731.4
407.31573	3309.1
421.33771	3139.1
457.35214	6451.5
488.24615	2198.9
488.29733	2185.1
488.36899	5501.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IE5
PEPMASS=488.396052
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 53.0856; sirius atomic difference: 2C, 7H, 5N, -3O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IE5
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IE5
SCANS=2584
ADDUCT=[M+H]+
EXACTMASS=487.388751770145
FORMULA=N/A
SPLASH=splash10-0f81-4941300000-4548e63d00d7bc3f2c44
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive HF-X
IONIZATION=ESI
CHROMATOGRAPHY=LC
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55.05504	5950.2
57.03434	1108.7
57.07067	6261.5
59.04998	1700.3
59.06111	3024.1
59.48132	501.9
61.18164	580.7
62.98246	587.1
63.08553	608.3
64.97817	1049.3
67.05495	5838.4
67.53294	700.7
69.03423	763.5
69.0706	13355.4
69.07259	826.1
69.66862	751.9
71.04993	1080.1
71.08626	5050.4
72.81538	616.2
73.02913	4276.9
73.06557	824.2
74.4553	753.5
75.85413	566.1
75.88252	529.9
75.99611	626.9
76.04437	549.0
76.3106	537.0
79.05499	1858.9
79.13088	529.7
80.94859	5112.8
80.95206	1974.7
81.07055	14110.6
82.07394	1186.0
83.04987	1943.1
83.08617	14344.6
84.08974	588.2
85.0291	507.6
85.06528	2592.9
85.10175	3023.4
86.97017	520.4
87.04475	1544.9
89.06034	3132.4
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91.05487	1353.7
91.05801	1283.4
93.07043	4628.5
95.04994	1390.8
95.08608	18181.8
96.08949	1696.6
97.0653	7023.1
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98.1052	909.4
99.04459	3228.5
99.08092	2687.6
101.0602	1813.3
105.07042	2583.3
107.08598	11741.7
109.06528	2943.5
109.1016	18348.2
110.10475	742.7
111.04462	2162.1
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111.11729	6765.8
113.06004	3287.5
113.09647	1009.3
115.03928	581.9
115.07561	3004.2
117.07053	639.7
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122.1052	1534.9
123.04185	6298.2
123.08074	6467.5
123.11713	13759.0
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125.06001	2061.9
125.09638	19847.8
125.13279	1625.3
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127.07584	1946.8
127.11235	1517.9
129.05493	1170.0
129.09137	3676.8
130.15955	695.3
131.08598	1984.7
133.08632	1617.4
133.10152	5241.1
135.08075	6238.7
135.11702	10450.5
136.1205	1122.3
137.05711	2704.3
137.09642	4076.6
137.13268	5525.4
138.13593	1081.8
139.07553	1749.1
139.11189	7592.4
139.14847	599.5
140.11551	688.1
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141.12775	704.6
143.07048	3823.5
143.0853	829.5
143.10699	2167.9
145.10139	2840.9
147.06549	661.1
147.08063	598.7
147.11703	5121.0
149.04532	835.6
149.09642	2342.5
149.13274	8121.0
150.13591	924.9
151.11194	2564.2
151.14803	3382.3
153.05359	672.2
153.09125	8035.0
153.12766	3667.2
154.09486	657.3
155.06985	570.9
155.10693	918.3
155.1433	906.9
157.08597	3100.7
157.10141	1262.0
157.1223	5856.5
158.96422	6760.6
159.10194	821.0
159.11687	2976.1
161.09642	1348.4
161.13242	3006.0
162.13608	1039.2
163.11211	1989.1
163.14818	4601.1
164.15173	746.3
165.09145	1301.6
165.12767	1676.8
165.16423	2019.1
167.05533	1338.7
167.10693	2223.0
167.14345	1909.1
169.0863	1960.7
169.1228	1181.5
171.10197	2437.4
171.11719	2437.8
171.13829	2182.8
173.09625	749.6
173.13301	3078.3
175.09673	4256.9
175.11162	1041.1
175.1485	1748.6
176.15211	610.2
177.09079	1123.9
177.11273	843.4
177.12773	1346.8
177.16388	4708.2
179.06839	1073.8
179.1068	1588.3
179.14388	1287.9
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181.12276	1533.1
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183.13852	786.8
185.11755	5383.7
185.13319	890.3
185.15381	1731.7
186.12219	609.0
187.11174	1279.0
187.1331	869.8
187.14844	2005.5
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189.16428	1656.3
191.1067	1110.7
191.14337	1315.7
191.17984	2111.0
193.08357	1631.1
193.12271	1220.6
193.15895	1667.2
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195.10054	658.8
195.13832	1160.9
195.17477	1313.6
197.07913	2525.2
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197.13274	683.3
197.15388	876.9
199.13316	888.4
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201.16374	1593.9
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209.13287	758.8
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213.11122	643.9
213.16389	978.9
213.18474	668.9
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217.15593	704.0
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220.21509	779.7
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255.23221	820.9
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297.24286	1033.3
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299.2381	637.9
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315.27206	919.1
316.25687	1940.5
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345.27856	663.0
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352.8985	879.2
353.17279	3233.0
357.15265	907.1
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361.31079	902.0
363.32043	597.7
370.31769	695.5
375.28952	2443.3
376.29333	1130.3
379.32135	3217.3
380.32547	628.2
386.18381	681.4
387.32544	1952.8
388.32913	1604.7
389.30624	1316.5
389.3396	1435.4
391.35809	794.7
400.98557	1276.6
401.3399	1010.7
405.33698	1223.4
406.34137	1270.2
407.31662	2360.9
410.37027	740.1
411.34494	1089.6
418.99512	3530.8
419.35205	1171.6
419.99686	1160.4
420.3569	1696.6
421.36829	1447.0
423.34982	764.5
429.33786	987.2
431.35062	1237.5
437.36414	828.2
438.36566	1424.4
443.39017	721.1
449.17419	882.4
451.31769	988.9
455.31833	836.0
457.35254	3650.4
458.35681	770.4
469.36868	845.9
486.38992	975.7
486.50244	1315.2
487.21469	1083.7
487.34006	12524.4
487.37405	11243.8
487.41382	7667.0
487.45224	1407.7
488.26514	611.5
488.33994	3779.6
488.37582	4273.7
488.41608	3616.1
488.45364	1359.9
489.05646	1301.6
489.24777	1069.4
489.31891	5923.5
489.3555	28548.9
489.39285	15178.6
489.42908	6675.4
489.46835	1146.3
490.32062	1698.5
490.35831	5386.1
490.39407	3398.5
490.43381	1518.3
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IE6
PEPMASS=488.395759
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 53.0853; sirius atomic difference: -2C, 11H, 1B, 4N, -2O, 1S) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IE6
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IE6
SCANS=2585
ADDUCT=[M+H]+
EXACTMASS=487.388459210312
FORMULA=N/A
SPLASH=splash10-0kga-3940300000-be9d15b608fc1e631e14
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive HF-X
IONIZATION=ESI
CHROMATOGRAPHY=LC
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55.05498	6413.3
56.29991	1132.1
57.03428	1873.7
57.07062	11580.2
59.04985	1368.7
59.06114	3005.5
62.09256	1993.2
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67.05498	6789.3
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69.03419	1847.6
69.07059	15230.7
71.04986	2392.2
71.08633	4865.8
73.02901	5258.7
73.06544	1842.4
74.45621	1399.4
79.05488	3920.5
80.94851	1676.5
81.07053	21166.1
82.07391	2174.4
83.04975	2923.7
83.08607	15511.5
85.06538	3769.1
85.10193	6443.0
89.06017	3248.7
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91.0547	1802.5
93.07043	7741.3
95.04952	1777.8
95.08601	29294.3
97.06525	5784.9
97.1017	19080.4
99.04446	3405.2
99.08082	3031.9
101.06018	1972.5
105.07017	2600.8
107.08588	14839.1
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109.06518	5333.8
109.10157	30175.6
110.10495	2766.9
111.04447	1755.8
111.08084	8299.2
111.1171	10067.2
113.06007	3891.2
113.0964	4885.6
114.07486	1310.1
115.07571	4544.2
116.33946	1670.7
119.08584	6819.7
119.70103	1351.1
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123.04169	7965.5
123.08054	8084.8
123.11708	15959.0
125.0602	2025.3
125.0964	14913.5
125.1326	2849.5
127.07569	3147.7
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129.09106	2996.7
131.08568	3125.8
133.08588	1563.1
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135.11702	13570.9
137.05748	4874.3
137.09625	9458.0
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139.11214	7779.3
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141.12761	1366.4
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145.10124	4919.8
147.11696	5829.7
149.04521	1345.1
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149.1326	10857.1
150.13542	1831.0
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151.14807	6252.4
153.09109	5472.7
153.12753	4951.2
155.10657	8856.8
157.08612	2322.5
157.10156	1494.0
157.1226	3754.8
158.96408	1397.6
159.10172	1475.7
159.11699	4996.9
161.09624	3030.3
161.1324	5478.1
163.0755	1573.1
163.11186	5050.3
163.14825	14444.1
164.15115	1393.4
165.09088	1815.8
165.12747	4064.9
165.16403	1601.8
167.10649	1667.7
167.14325	4087.0
169.08597	3302.0
169.12251	1443.6
171.10141	1443.2
171.11694	5374.3
171.13803	3997.7
173.11778	7333.0
173.1326	5935.7
174.13643	1538.8
175.11166	1601.0
175.14835	4053.7
177.12775	2409.2
177.1638	5108.6
179.10641	2499.1
179.14326	3612.1
181.08569	1652.4
181.1225	2080.0
181.15874	8100.0
183.13867	2134.4
183.17407	1327.1
185.11743	5816.6
185.13289	2337.6
185.15352	3391.3
187.1125	1634.2
187.13289	7107.2
187.14844	3696.3
189.11238	3800.4
189.12727	1881.4
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191.14339	4098.7
191.17957	5883.0
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193.19524	1589.7
195.09964	2398.5
195.13821	3721.7
195.17426	3890.1
197.07901	4113.1
199.13316	2039.6
203.1064	1564.8
203.12799	40840.7
203.17934	2082.4
204.13168	4389.1
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209.15367	2628.4
210.35796	2815.9
211.09496	3038.6
211.14861	2738.5
213.16354	1526.2
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215.17932	1967.6
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219.10072	1656.9
223.16914	2058.9
227.16405	1931.5
229.14381	2416.1
231.1593	7927.0
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235.20543	10358.6
236.20927	2231.3
241.17976	4495.5
243.15907	1528.0
245.17479	10701.9
253.21709	6603.0
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260.19382	4820.4
263.23712	1947.1
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274.2099	1729.2
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283.11575	2027.9
285.24255	12436.8
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297.13101	2014.5
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299.11087	1327.4
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313.2728	2954.7
314.27765	2435.4
315.2525	1885.1
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329.28613	1670.7
347.29465	9820.5
357.27847	3652.3
361.31058	1873.8
375.28964	6569.2
376.20206	2638.1
376.29169	1501.8
379.32172	9192.3
389.30508	3881.6
391.20352	1326.8
400.98502	2449.0
407.31525	5419.3
408.31854	1767.2
411.34851	2225.1
421.33206	1855.4
447.28879	1793.2
455.3165	2657.5
457.35428	9569.9
458.35773	1621.7
469.29105	1709.7
469.32858	1740.8
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486.39749	1520.8
486.50302	1832.8
487.21735	2937.6
487.29999	2675.1
487.33942	28279.6
487.37521	9231.6
487.41263	3595.8
487.4512	3260.3
488.21909	2607.2
488.34088	10440.7
488.37595	7045.0
488.41287	2957.7
488.45093	1814.6
489.23764	2345.5
489.28619	1395.3
489.31946	6888.4
489.35461	34316.2
489.3931	9057.9
489.42767	3065.4
489.46454	1896.6
490.35617	6800.8
490.39362	3033.3
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IE7
PEPMASS=488.395938
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 53.0854) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IE7
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IE7
SCANS=2586
ADDUCT=[M+H]+
EXACTMASS=487.388637928462
FORMULA=N/A
SPLASH=splash10-0080-3931300000-d37f8d2d6406d20e01d6
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive HF-X
IONIZATION=ESI
CHROMATOGRAPHY=LC
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54.48328	561.2
55.05494	4862.5
57.03423	1313.3
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59.0498	1771.2
59.06105	2492.7
59.22873	581.7
61.53148	874.7
67.05494	6220.9
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70.07379	739.6
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71.08627	5807.2
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73.04737	1663.5
73.06538	1109.7
75.57877	665.8
75.64143	557.0
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80.94859	3138.5
80.95177	565.1
81.07054	16108.6
82.07381	1116.2
82.49694	769.6
83.04969	2474.2
83.08614	12343.8
84.05264	581.2
84.08938	771.0
85.02897	915.5
85.06551	2913.1
85.1017	2697.0
87.04449	1066.9
89.0603	4267.9
90.97713	4781.7
91.05473	2050.6
91.05788	3653.4
93.07043	7358.6
95.04949	1904.2
95.08269	1328.2
95.08606	24190.4
96.0893	1647.4
97.06532	7173.6
97.10168	11245.5
98.1049	947.4
99.04453	4669.1
99.08105	3289.9
100.0835	641.3
101.06021	4034.4
101.07144	744.7
103.04947	562.3
105.07022	3707.0
107.04956	786.2
107.08598	10236.0
108.08932	765.3
109.06528	4424.7
109.10162	21526.7
109.35645	628.7
110.1048	1633.6
111.04425	2261.9
111.08083	7233.2
111.1172	7296.3
113.05992	4381.3
113.09625	1153.6
115.03896	598.7
115.07554	2342.9
117.055	602.3
117.07012	833.4
119.08585	7011.0
121.065	731.8
121.10146	15997.4
122.10484	1348.9
123.04179	9024.7
123.07593	780.8
123.08075	10002.7
123.11712	16693.3
124.12048	1446.4
125.05978	1653.5
125.09639	8877.4
125.13272	2130.6
127.07563	1823.8
127.11194	2983.9
129.05476	1079.1
129.09108	3064.6
131.07027	998.6
131.0858	3679.9
133.06461	964.6
133.08585	2249.5
133.10126	7959.9
134.10437	679.1
135.08069	4461.1
135.11151	895.9
135.11696	12748.9
136.1201	1079.5
137.03525	576.3
137.05722	4123.7
137.09616	5865.5
137.13266	8851.8
138.136	1415.4
138.7128	577.3
139.07568	3513.3
139.11188	6147.1
141.09106	2636.4
143.07022	2087.9
143.08568	1913.5
143.10666	2213.0
145.10117	4100.8
147.08025	2048.8
147.11703	5735.0
149.04501	2224.7
149.09651	3633.1
149.13263	10915.1
150.09978	738.9
150.136	1386.3
151.07539	1295.4
151.09656	644.6
151.11165	3828.7
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153.05472	963.8
153.09142	3573.8
153.12752	3968.8
155.06972	620.1
155.10686	3356.2
157.08588	2215.5
157.10115	2429.8
157.12236	2710.0
158.96425	4479.0
159.08011	1330.8
159.11696	5029.4
161.09587	1813.6
161.13268	4950.5
163.07495	1829.3
163.11166	5148.7
163.14796	5626.7
164.15082	705.0
165.09103	1778.9
165.12759	2977.6
165.164	2232.6
167.0554	1795.8
167.06979	1088.7
167.10652	1955.5
167.14317	2463.6
169.08578	2388.0
169.10121	1306.4
169.12253	1703.0
169.15903	690.9
171.10147	1807.4
171.11713	3830.0
171.13803	1763.5
173.09555	1353.0
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175.09637	1393.6
175.11174	1689.7
175.14804	3429.0
177.09067	1661.7
177.1277	3463.1
177.16417	4695.4
178.16734	925.6
179.10632	2384.2
179.14311	2349.1
179.17957	1462.8
181.08369	1761.5
181.12233	2787.8
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183.10159	1065.4
183.11699	646.0
183.13799	1564.3
185.09602	1065.1
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185.13255	2008.9
185.15352	2575.0
187.1118	1810.8
187.13261	639.4
187.14824	2947.7
189.09082	1090.9
189.11214	2550.1
189.12733	2044.2
189.1638	2074.5
191.1067	1668.0
191.14314	1930.0
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193.08339	1803.6
193.12242	2013.3
193.15868	1666.2
195.10043	2353.9
195.11609	812.0
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195.17444	2026.9
196.17737	624.0
197.07849	4770.2
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197.1537	1144.5
199.14822	1642.7
199.16931	1801.9
200.23811	690.3
200.95219	1366.4
201.12653	1339.2
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203.10649	1018.5
203.12782	7518.4
203.14305	1280.5
203.17953	1407.9
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205.19499	1987.4
207.10023	795.2
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207.13805	1350.3
207.17413	807.8
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209.11674	942.4
209.15388	3271.7
209.19014	1677.3
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213.12726	1388.7
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217.15834	966.9
217.19499	1805.2
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219.21095	1239.0
221.15361	1300.7
221.19	1401.5
223.09428	1343.2
223.16911	2374.6
223.20573	1032.2
224.0983	829.9
225.11073	847.3
225.16403	754.1
226.95154	4862.6
227.12877	574.3
227.14351	892.8
227.2005	1128.4
229.19493	1686.1
231.13786	1461.2
231.15909	3547.4
231.17268	1053.8
231.21053	1074.9
232.16153	720.7
233.11729	1027.7
233.15437	938.6
233.19003	1955.7
235.14732	988.0
235.16936	1312.9
235.20557	1527.7
237.10918	1159.7
237.14867	1140.3
237.18478	1277.5
237.2209	1149.8
239.20038	1175.6
241.1579	984.5
241.18016	1223.8
241.19426	716.4
241.21645	986.4
243.10411	677.3
243.13855	1021.1
243.15886	888.0
243.17372	1118.1
245.15375	1351.2
245.17554	3701.0
245.18739	783.2
245.22716	688.1
247.20557	2076.7
249.16347	736.0
249.1855	803.2
251.1257	1173.5
251.16359	911.2
251.20117	1377.7
253.14149	701.2
253.15828	755.8
255.12035	742.7
255.19514	1217.1
255.23096	934.4
259.19095	3461.2
261.18466	815.0
261.22141	975.5
263.17978	914.4
263.20029	991.4
263.2366	916.4
264.07904	716.8
265.14212	626.1
265.15857	667.4
265.21658	3948.0
266.21896	860.4
267.11984	1457.1
269.13687	939.6
271.11487	770.0
271.19055	1664.2
273.1853	821.2
273.20572	1691.4
277.21582	1588.4
279.23169	2150.5
281.13696	673.0
283.11453	1858.8
287.20074	740.4
287.22089	1437.9
289.21515	837.2
291.19583	684.8
291.23166	917.7
297.13034	1100.2
300.95239	695.9
301.21674	872.6
301.23572	911.7
305.0928	718.0
305.24747	1084.7
307.26376	725.5
313.27304	1087.4
317.28314	824.5
319.2995	924.8
320.13998	669.6
329.284	2424.6
331.26398	722.9
333.27872	1691.3
339.26773	1929.9
340.271	841.3
347.29477	8130.9
348.29669	1247.3
357.15149	1500.0
357.27853	6345.8
358.28201	1092.7
361.30966	2703.1
371.29388	2052.2
375.28998	8775.3
376.20355	2325.2
376.29263	2214.8
379.32092	6925.5
380.32358	1768.9
387.32611	1157.8
388.32736	1025.0
389.30542	6086.1
390.30832	2165.1
393.33621	862.4
400.98508	2621.0
401.98544	780.9
402.96329	1028.7
407.31564	5095.4
408.31897	1582.4
411.34671	2438.1
412.35065	986.8
417.21777	1585.3
418.99576	10943.9
419.3533	1011.7
419.99524	2519.6
420.35492	859.0
421.33032	4175.0
422.33368	1033.1
427.18985	650.1
429.36884	834.2
432.26654	1083.4
437.30606	716.3
438.367	813.3
439.3483	751.6
451.31964	978.0
453.37515	635.6
455.22269	897.3
455.31802	825.0
455.34924	803.7
457.35403	7448.5
458.35583	2027.2
471.34753	1055.1
471.38196	1115.2
471.41711	891.6
473.28113	1491.3
486.36523	750.6
486.50281	1368.6
487.21432	2504.7
487.33975	12079.6
487.37311	7255.0
487.41348	5072.5
487.45203	1454.8
487.50662	746.7
488.21875	2736.9
488.26001	1303.4
488.34171	6514.1
488.37646	4355.4
488.41638	1755.2
488.45001	863.4
489.05667	1808.0
489.22861	1322.8
489.31772	5883.0
489.3548	24791.0
489.39255	12609.2
489.42798	2960.1
489.46783	1753.3
490.05859	954.6
490.32169	1183.3
490.35724	4478.3
490.39142	2717.0
490.42831	1294.4
490.46609	694.1
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IE8
PEPMASS=489.279785
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 53.9693; sirius atomic difference: -2C, -6H, 6N) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IE8
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IE8
SCANS=2587
ADDUCT=[M+H]+
EXACTMASS=488.27248515625
FORMULA=N/A
SPLASH=splash10-00ei-0123900000-0be5795149beb2d9e508
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap Velos
IONIZATION=ESI
CHROMATOGRAPHY=LC
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99.22763	7.0
101.01537	3.4
107.158	5.7
109.15605	11.9
110.17844	18.5
111.06519	38.9
112.10709	4.3
113.42033	8.3
115.08831	27.3
120.1208	4.7
121.09176	13.9
123.23062	73.4
124.14517	14.9
125.0731	13.5
126.10092	8.9
127.05301	22.0
128.04002	6.9
133.10515	9.8
134.25935	10.4
135.21594	10.8
136.07976	2.4
137.23756	43.8
139.1163	13.1
141.20093	22.3
143.10408	19.6
149.11815	16.5
151.15509	22.3
153.16229	38.7
154.03229	5.1
155.14905	15.0
156.1057	4.7
157.16161	16.2
158.19768	2.3
159.23737	15.4
161.22583	20.2
162.94911	19.0
165.03442	25.7
166.2793	21.2
167.06912	10.5
169.12109	54.9
170.16556	37.9
171.0976	43.6
172.1114	4.9
173.15518	15.3
176.27287	5.0
177.25748	37.7
179.22432	36.9
181.11758	22.5
183.23447	7.0
185.09195	9.7
186.16095	10.2
187.28439	3.7
188.23488	3.2
189.28659	13.2
190.44794	24.1
191.30858	4.2
193.27682	29.9
194.08331	25.2
195.21146	89.8
196.19244	3.3
197.09613	38.8
198.24797	9.0
199.22278	9.3
199.86349	20.4
202.22641	12.6
203.13199	15.8
205.12656	9.5
209.12845	36.8
210.33237	18.3
211.21742	13.7
212.36768	39.6
213.12323	10.5
214.22867	9.2
215.12125	25.6
217.16779	28.1
219.17621	48.2
220.24103	3.0
221.11465	33.7
222.18274	18.7
223.23911	5.2
224.10419	8.6
225.21252	31.0
226.11823	10.3
227.19742	29.3
229.14142	8.3
230.10645	4.8
231.13669	9.8
233.28589	27.3
235.26941	19.6
236.28714	3.3
237.22601	25.5
238.13333	33.9
239.19806	27.4
240.39828	13.3
241.36127	21.9
242.0932	13.1
243.24667	28.2
243.939	10.1
245.20673	33.4
246.32623	13.0
248.17645	4.8
249.03973	29.6
250.36102	13.1
251.32318	16.5
252.32117	22.6
253.24484	15.5
254.21936	43.7
255.20026	55.7
256.04285	15.2
257.24744	41.4
257.8541	4.0
259.27383	35.8
261.4415	7.5
263.23813	11.8
264.19797	6.3
265.32227	3.7
267.09647	48.2
269.09537	106.5
270.23566	28.8
271.15051	18.6
272.30475	12.3
273.19742	16.9
274.26486	9.5
275.22379	36.6
276.44772	7.8
277.35376	16.5
279.08475	14.6
280.53876	20.0
281.2114	9.6
283.17487	86.0
284.24179	33.5
285.25128	43.6
286.20081	23.0
287.02368	9.7
288.14658	6.5
289.19666	13.0
290.36731	10.3
291.26764	48.4
293.5531	69.9
294.33322	28.9
295.14871	36.9
295.88968	37.8
297.17755	37.4
298.27991	4.6
299.16965	28.2
301.16617	35.2
302.17664	6.1
303.1467	24.8
305.39258	35.2
307.28152	23.9
309.26764	5.9
311.31799	18.4
312.34659	4.3
313.24271	24.3
314.14999	18.4
315.19772	49.7
316.08813	12.6
317.54111	52.3
319.21439	85.5
321.2034	7.2
322.16611	10.1
323.39713	14.8
324.35168	4.3
325.2565	20.9
326.96274	42.9
328.38214	18.2
329.2901	37.1
330.2478	22.3
331.2381	22.4
332.32016	16.7
333.18192	35.7
335.13657	18.1
338.14114	9.5
339.28326	5.8
340.17651	17.0
341.35477	54.3
342.22324	23.2
343.29706	19.0
344.35156	31.4
345.39316	17.6
347.29028	58.6
348.522	8.2
351.13913	5.6
352.40549	9.6
353.36612	16.5
354.42224	38.1
355.52774	5.4
357.30432	51.5
358.21863	21.1
359.28357	152.2
361.2323	64.8
362.39914	5.2
363.18399	36.6
365.09592	3.7
366.36139	2.8
367.42581	19.3
369.16187	134.6
371.21109	74.4
373.33929	30.8
374.34573	13.5
375.13922	56.0
376.23022	17.9
377.22061	40.3
379.1304	13.0
381.26089	10.2
382.3089	13.0
383.33911	18.1
384.25079	17.3
385.42606	54.8
387.20602	36.1
388.04425	9.4
389.28998	44.2
391.056	121.0
392.4574	4.9
395.24042	13.6
397.23553	6.8
398.56607	34.1
399.18536	29.6
401.25552	162.1
402.49744	19.8
403.30585	39.4
406.27615	3.2
407.28461	21.2
408.14587	12.3
410.37668	21.0
411.62985	49.1
412.41473	45.6
413.34479	52.5
414.25372	50.8
415.37	73.5
417.29947	9.5
419.71625	12.5
420.67758	11.3
421.37036	4.5
422.57394	17.2
423.35248	5.3
425.36136	71.4
426.35043	59.3
427.46387	99.2
428.41321	42.1
429.2438	202.8
430.82611	14.2
431.42914	112.2
432.2092	5.8
433.29037	44.6
435.35968	5.6
436.26151	12.0
438.28964	5.1
439.22061	6.1
441.27786	18.0
442.44312	26.5
443.4527	93.0
444.50739	67.4
445.24173	109.6
445.86591	10.8
447.02905	12.5
448.76596	2.7
453.3414	100.5
454.3176	172.4
455.19684	29.3
457.48526	30.3
459.40439	15.6
461.39459	38.7
462.36929	24.6
470.74274	239.9
471.39944	816.3
472.31506	566.5
473.03879	26.0
474.30103	27.9
478.00278	96.3
480.81305	871.0
481.6803	10.5
483.91287	12.9
488.46805	419.6
489.39511	592.9
490.31052	25.9
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IE9
PEPMASS=489.279816
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 53.9693; sirius atomic difference: -2C, -6H, 6N) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IE9
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IE9
SCANS=2588
ADDUCT=[M+H]+
EXACTMASS=488.272515673828
FORMULA=N/A
SPLASH=splash10-00dr-0122900000-e70632bf3a8dd4ce955a
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap Velos
IONIZATION=ESI
CHROMATOGRAPHY=LC
89.067	2.9
97.04156	5.0
99.16447	20.6
102.22314	6.1
105.13957	4.3
107.08725	4.8
109.16671	28.9
110.13305	16.2
111.1088	33.3
113.10857	10.3
114.16737	15.8
115.10247	3.4
118.24001	8.2
121.22445	12.7
123.13161	110.4
124.14485	31.1
125.11312	28.0
127.13086	20.5
128.15282	19.8
129.02478	6.2
130.09117	24.4
131.14639	27.7
132.11377	24.9
133.10651	13.2
134.28342	7.6
135.15942	8.6
136.17477	9.6
137.04758	47.3
139.16245	51.1
141.13582	47.8
142.19229	4.2
143.18677	8.9
144.15509	5.5
147.16243	19.9
148.11766	6.6
149.22839	20.6
150.04597	25.8
151.0578	4.4
152.24698	4.3
153.30089	24.4
155.16594	40.0
156.07195	36.0
157.16161	68.1
158.18385	7.0
162.10535	3.6
163.09607	21.8
164.28362	14.6
165.12013	26.1
166.07693	11.8
167.05992	25.0
168.15239	31.8
169.19427	54.3
170.12274	22.5
171.17169	30.8
172.21431	14.9
174.19949	5.2
175.24104	24.5
176.18741	5.9
177.12302	45.3
177.85239	7.6
179.40057	18.5
180.4698	15.2
181.20409	70.5
182.19382	11.2
183.25389	87.4
185.05037	34.5
186.52406	17.4
187.21671	11.1
188.15979	8.0
189.08804	33.4
190.21594	15.9
191.27104	9.8
192.1277	11.7
193.12628	37.1
194.12468	18.1
196.14465	39.9
197.14104	75.8
198.07922	20.8
199.24899	33.4
200.27063	14.3
201.18044	6.2
202.30188	16.7
205.2247	13.4
205.99771	9.5
207.0537	27.6
207.69189	8.6
208.30409	6.8
209.14093	41.8
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211.12756	34.0
212.08051	18.8
213.22284	36.5
214.13275	5.4
215.17905	49.1
216.14447	6.2
217.20389	37.6
218.22504	17.0
219.20999	77.0
220.0849	9.4
221.20392	43.5
222.20221	12.4
223.24197	51.9
225.1568	92.0
226.5481	32.5
227.1604	44.4
228.11551	27.9
229.13571	18.5
231.2677	43.4
233.23334	38.5
234.20184	19.4
235.18723	28.8
237.25394	46.7
238.59174	36.2
239.45047	3.9
240.11975	8.7
241.2269	57.6
242.1308	22.6
243.19287	25.7
244.17102	33.8
245.24448	126.5
246.5365	5.6
249.25519	26.9
251.79117	49.8
253.24078	63.5
254.27603	21.6
255.23047	85.5
256.18188	31.1
257.21042	103.3
258.07843	5.7
259.3739	69.5
260.12527	21.5
261.37271	6.3
262.2258	16.7
264.9324	28.5
265.6123	3.0
266.22675	17.7
267.21664	47.6
268.46887	39.3
269.31937	97.5
270.67264	82.0
271.50919	18.8
272.15622	14.4
273.24533	12.6
275.11115	36.9
276.1387	2.9
277.29663	23.7
279.24139	52.6
280.27979	40.0
281.24094	30.8
282.25818	11.6
283.18243	160.4
284.07416	14.6
285.2326	64.9
286.31155	18.5
287.20444	49.1
288.211	13.1
289.3049	52.0
290.31345	31.7
291.35541	12.1
292.27997	5.1
293.23581	6.0
295.28403	15.1
296.06693	15.1
297.25961	126.1
298.42822	16.5
299.22351	70.1
300.19925	29.6
301.14825	76.2
302.48343	18.8
303.34467	17.8
305.26028	58.1
306.2561	12.4
307.2081	48.8
309.27905	27.0
310.25543	15.6
311.10934	73.0
313.26877	65.4
314.28693	8.4
315.25168	57.4
316.25	23.3
317.36221	83.0
318.28146	23.1
319.30807	43.4
320.43893	7.9
321.21167	19.2
322.26855	5.2
323.22925	31.9
324.40067	40.2
325.31284	33.4
327.18036	56.5
328.28726	11.2
329.2782	57.0
330.22195	15.7
331.2868	86.1
333.27618	98.0
334.31668	14.3
335.35919	31.5
336.29953	42.8
337.34827	29.0
338.23105	41.1
339.22171	18.1
340.26648	10.9
341.29391	63.8
342.26437	21.6
343.36374	120.2
345.20294	48.2
346.28134	63.5
347.29276	80.2
349.15381	34.8
350.34836	4.4
351.19067	18.0
352.1532	19.6
354.09827	55.5
355.31119	57.0
356.08206	16.9
357.1864	88.6
358.38742	105.6
359.31372	316.1
360.30972	26.9
361.3912	21.4
362.24771	22.7
363.52103	24.5
365.09573	81.1
366.22665	18.7
367.39255	37.4
368.34161	43.8
369.16779	177.1
370.40881	8.0
371.26831	56.5
372.4025	17.6
373.05399	31.4
374.27829	43.9
375.22964	25.0
376.96698	33.0
377.75122	39.3
378.35712	32.0
379.32812	54.1
380.36212	3.7
381.3139	47.2
382.5192	21.8
383.3399	133.3
384.30978	60.4
385.30734	79.7
386.20651	57.4
387.33502	73.2
388.07269	3.1
389.45529	58.9
390.25934	20.2
391.25372	92.3
393.25711	20.4
394.12805	4.7
395.53088	3.9
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397.43869	46.9
398.20917	56.3
399.37521	110.5
400.43115	61.3
401.26932	204.6
402.32651	81.0
403.31238	37.9
404.49365	6.3
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407.25589	63.4
408.22327	45.5
409.1748	11.5
410.25348	69.6
411.35941	70.8
412.26486	155.4
413.28964	143.6
414.3309	81.4
415.32391	147.5
416.39136	53.3
419.29263	11.0
422.4389	5.4
423.53503	28.5
424.35956	9.9
425.48306	228.0
426.35068	245.8
427.52591	102.7
428.31284	44.3
429.21646	236.6
430.29892	41.1
431.24472	401.1
432.14169	13.3
433.32553	50.6
435.57916	18.1
436.27765	13.2
437.50073	20.1
438.48233	25.6
439.3103	15.7
440.32462	9.0
441.37048	4.3
442.66968	68.9
443.40704	303.9
444.47308	231.7
445.38577	146.1
446.25455	7.6
447.36179	41.2
451.17862	36.7
453.34592	272.4
454.30566	474.2
455.34955	42.3
457.22183	178.5
458.18729	13.4
459.25681	15.1
459.99664	10.6
461.36816	41.7
466.41119	15.2
467.45361	7.8
470.51959	385.9
471.34683	2086.0
472.26358	1202.3
472.94516	75.6
474.45874	19.7
475.18063	17.0
477.98895	57.1
479.68167	134.8
480.84952	1265.6
483.97302	16.2
488.29825	1013.6
489.32544	1555.3
490.14569	74.2
491.06815	23.5
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IEA
PEPMASS=489.281433
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 53.9709) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
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SPECTRUMID=GNPS2LIB00000009IEA
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IEA
SCANS=2589
ADDUCT=[M+H]+
EXACTMASS=488.274133105469
FORMULA=N/A
SPLASH=splash10-0079-0112900000-a787d191083701325a94
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap Velos
IONIZATION=ESI
CHROMATOGRAPHY=LC
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148.09436	13.6
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157.93739	12.6
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196.38458	23.2
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242.18521	11.6
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250.36353	30.1
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253.24557	52.3
254.21393	29.2
255.30496	60.8
256.18042	28.5
257.10687	81.1
259.2774	29.1
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263.33121	9.7
264.28241	10.3
265.20459	49.8
265.99722	10.0
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268.21039	19.4
269.12628	73.1
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271.24548	66.0
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274.22971	6.6
278.17276	11.1
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280.68369	23.0
282.10449	10.1
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284.42889	41.8
285.20804	50.5
286.04156	10.9
287.11926	36.7
288.2081	5.0
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291.2276	21.0
292.28711	6.9
293.1796	23.1
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307.29117	25.4
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310.18127	18.5
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315.21796	43.0
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357.25073	87.7
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429.26248	242.1
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433.19397	66.3
435.4101	33.1
436.26556	33.0
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444.35901	34.4
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447.15802	28.3
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463.11511	5.1
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473.35617	22.3
478.02399	27.1
480.83316	1141.9
483.71814	81.0
488.52396	879.4
489.43686	2300.5
490.40634	257.9
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IEB
PEPMASS=489.28
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 53.9695; sirius atomic difference: -2C, -6H, 6N) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IEB
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IEB
SCANS=2590
ADDUCT=[M+H]+
EXACTMASS=488.2727
FORMULA=N/A
SPLASH=splash10-00dr-0012900000-9547ee1065b14850c2f8
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap Velos
IONIZATION=ESI
CHROMATOGRAPHY=LC
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792.42804	8.2
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861.56543	4.5
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IEC
PEPMASS=489.28
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 53.9695; sirius atomic difference: -2C, -6H, 6N) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IEC
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IEC
SCANS=2591
ADDUCT=[M+H]+
EXACTMASS=488.2727
FORMULA=N/A
SPLASH=splash10-00di-0123900000-95befa69bb31e4cf7b84
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap Velos
IONIZATION=ESI
CHROMATOGRAPHY=LC
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169.16902	28.2
171.3306	6.9
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197.13295	21.3
199.19083	5.8
203.26682	8.9
205.16071	35.3
207.11774	10.3
209.11169	36.5
211.30014	6.9
213.16882	21.5
214.14801	7.1
217.13651	19.0
219.19019	11.4
221.3421	17.5
223.18246	25.0
225.06256	3.7
226.2139	4.0
227.27029	22.4
229.17798	46.0
229.83328	9.5
233.18726	8.3
235.23413	6.9
237.24326	37.9
239.28464	21.0
240.14664	5.9
241.26804	14.1
243.14047	11.2
245.33698	29.0
248.06671	23.8
249.83252	12.1
253.45932	10.5
255.12585	63.6
256.54602	8.7
257.32755	33.8
259.26273	14.4
260.07205	22.3
261.30966	5.4
262.22324	5.0
263.3309	15.2
264.11911	27.8
265.41055	9.9
267.15704	35.2
268.04272	10.2
269.17026	4.5
271.15039	38.3
271.98837	5.6
273.07938	3.2
274.9751	8.3
277.27191	9.9
278.34799	7.0
281.00827	14.5
283.17432	36.2
284.34048	24.9
285.18716	5.4
287.12305	24.0
288.08667	9.8
289.06989	23.3
290.23364	4.5
291.08081	9.1
293.32574	30.4
294.19846	4.5
295.30991	19.7
296.19534	6.4
297.08545	39.4
298.02667	8.6
299.30902	50.5
301.22153	47.8
302.17255	20.1
303.25024	37.9
304.03915	12.6
305.53937	3.2
306.31161	4.7
307.24774	24.8
309.06445	6.3
311.51639	15.3
312.14249	10.3
315.20538	24.4
316.10373	9.4
317.04633	94.0
317.87836	9.1
319.33997	21.6
321.28848	20.8
323.13559	9.0
324.15768	8.0
325.05804	15.2
326.33096	20.0
327.05469	7.7
328.16132	13.3
329.28809	43.0
330.36908	19.4
331.15439	8.2
332.17764	17.3
333.29483	31.3
334.1109	18.7
335.22278	56.4
336.3425	18.7
337.2572	2.0
339.30682	24.0
341.17648	31.9
342.22726	7.9
343.0748	11.0
345.31116	30.1
346.44928	5.4
347.2901	49.1
349.09653	45.5
352.33307	7.3
353.18124	29.8
355.29813	12.5
356.42599	9.6
357.3382	76.9
358.27621	22.7
359.24899	86.3
360.08148	9.7
361.33112	35.5
362.11984	6.2
363.55066	20.2
365.05521	9.2
367.97189	12.4
369.42609	47.6
370.25711	2.8
371.31686	21.3
373.23663	56.3
375.28445	29.6
377.18652	120.6
378.1434	6.8
380.08957	5.2
381.8605	6.2
382.62561	13.6
383.47281	32.5
385.24628	59.5
387.25873	24.4
389.34872	77.6
390.117	3.9
391.56827	3.4
393.31009	10.1
395.17578	28.7
399.09756	18.9
401.30664	300.4
401.93561	18.3
403.23904	8.5
404.28937	39.3
405.88464	34.4
407.31174	32.3
409.23947	4.9
410.37155	4.7
411.62415	11.8
412.30151	37.1
413.26068	60.4
413.99326	7.3
415.21472	139.9
416.24252	11.1
418.5629	13.6
419.32458	29.2
421.62769	4.2
425.32126	24.5
426.70721	29.7
427.45456	42.4
428.3804	18.1
429.2504	200.1
430.60941	46.5
431.39847	113.1
432.63593	20.2
433.2579	131.4
435.30014	27.8
436.33716	6.2
438.39578	3.3
441.3064	21.7
443.29401	131.4
444.65134	39.7
445.31561	147.0
447.37784	39.2
448.9252	3.2
452.43124	17.0
453.32349	126.6
454.12952	54.0
455.12906	29.3
457.08447	40.9
458.44498	9.3
459.47272	27.3
460.63773	5.3
461.52258	27.3
462.29715	8.3
469.12396	4.6
470.43533	207.9
471.40698	1129.0
472.25186	424.4
474.86438	8.9
480.94199	302.9
488.47153	319.8
489.36121	358.6
490.01041	53.6
499.1604	5.9
500.19897	15.0
507.3219	3.5
524.71228	10.3
578.50732	18.3
760.51208	5.6
855.70062	10.5
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IED
PEPMASS=489.281189
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 53.9707; sirius atomic difference: -2C, -6H, 6N) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IED
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IED
SCANS=2592
ADDUCT=[M+H]+
EXACTMASS=488.273888964844
FORMULA=N/A
SPLASH=splash10-0079-0122900000-c2c233efb0c30eb6722e
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap Velos
IONIZATION=ESI
CHROMATOGRAPHY=LC
93.23767	8.7
107.21642	3.5
109.1603	21.7
110.34901	14.5
113.1683	27.4
114.1317	3.6
115.0675	6.7
119.14038	5.0
122.13652	5.7
123.08958	92.0
124.16525	18.7
125.18964	33.2
126.07465	15.7
127.17989	28.1
129.09204	5.8
132.26501	7.4
133.23512	3.8
136.07523	3.2
137.0545	19.8
139.0369	14.2
140.10355	8.8
141.08243	11.3
147.34787	20.3
150.27568	7.1
151.12816	4.5
152.04926	5.5
153.19055	17.8
155.12723	41.9
156.10751	23.8
157.12717	64.1
158.03052	9.4
159.06369	7.9
161.21637	7.4
163.31592	5.7
164.16766	13.7
165.1745	45.0
166.03915	25.9
169.15277	81.4
170.20425	38.6
172.15771	7.9
175.24796	6.3
177.39719	10.4
179.15369	18.0
182.12982	6.1
183.17844	39.6
184.12704	17.9
185.1846	25.3
186.31587	5.3
187.09933	20.0
191.02298	16.3
192.30423	11.5
193.21475	68.5
195.18164	26.0
197.19508	45.2
198.27222	9.7
199.3147	5.4
201.05005	45.5
202.29593	6.3
203.36182	7.4
204.23396	3.3
205.16983	9.1
206.08676	24.3
207.23779	38.4
209.08966	32.0
211.18642	23.6
213.14313	44.8
215.15823	29.5
216.08524	8.1
217.24084	18.7
219.1925	42.7
221.22168	11.6
221.99152	14.7
223.17474	20.0
224.12595	11.5
225.13998	44.5
227.17471	44.1
228.18353	22.7
229.31442	10.8
230.18121	10.2
231.14795	22.7
232.08542	6.1
233.05984	11.2
234.2724	10.7
237.15909	15.2
239.19696	18.6
240.11237	13.1
241.31927	16.2
242.23428	45.0
243.24976	15.3
244.11908	19.2
245.13641	31.0
246.19034	27.1
247.1662	54.9
249.07831	15.5
250.36441	10.7
251.2002	31.1
255.1011	77.6
256.58472	2.2
257.37524	52.6
259.20871	39.7
261.09091	11.8
263.10843	15.3
266.10522	9.4
267.12076	57.4
269.19403	122.4
270.23215	47.3
271.23438	41.7
274.07718	29.4
275.13794	29.5
278.16824	15.3
279.15063	6.6
281.36783	3.9
282.99054	80.7
284.06464	42.2
285.15619	52.1
286.53406	8.0
287.15683	58.3
288.20578	9.5
289.33826	53.9
291.25061	24.6
292.31668	10.8
293.26251	9.9
294.17642	16.9
295.13983	7.5
297.2041	29.2
298.09103	6.2
299.19531	78.7
300.30386	5.2
301.19363	51.1
302.35251	9.1
303.25162	42.4
304.33884	3.9
305.27371	4.0
306.40048	12.0
309.23541	8.7
311.23596	47.8
312.15085	3.7
313.26321	22.9
314.47061	3.6
315.24832	28.4
316.17307	52.9
317.08487	15.7
319.23849	20.9
321.25049	7.7
322.4213	6.8
323.14276	13.2
325.21823	18.1
326.16403	8.9
327.11191	57.5
328.01038	13.8
329.28894	55.1
331.44302	25.4
332.13651	13.6
333.20761	61.5
334.24319	13.1
335.25757	6.7
337.16617	7.2
338.35788	29.2
338.98441	6.5
339.79199	19.8
341.25153	82.0
342.35355	16.7
343.08606	62.6
345.24915	65.5
347.30087	45.8
349.58276	7.5
351.26633	4.6
352.2973	11.5
352.98807	13.1
354.17505	22.1
357.31387	71.4
358.36707	14.0
359.26584	220.2
360.21902	30.9
361.20667	14.0
362.2807	25.5
363.53149	27.1
368.39447	19.1
369.18799	63.0
369.86984	5.7
371.21246	14.9
372.33252	12.6
373.28436	46.4
375.25836	84.2
377.22528	20.3
378.15796	3.1
379.10953	26.8
380.30997	13.2
383.39117	7.2
385.26431	72.4
387.25967	9.7
389.203	44.8
391.20255	66.4
391.95316	18.2
394.36258	5.7
395.19043	29.0
397.29935	39.7
397.95288	5.3
399.12985	70.5
401.30951	170.1
403.37637	10.5
405.6322	21.1
407.29846	50.9
408.41489	33.9
409.40591	4.3
410.36603	2.8
411.51532	34.2
412.34619	150.6
413.29257	62.2
414.23755	55.8
415.18188	82.5
417.2059	28.9
422.3252	15.4
423.49161	3.9
425.77097	97.0
426.97195	102.4
427.68039	2.2
429.21252	184.5
430.32281	3.3
431.34085	135.9
433.37222	21.2
435.13208	31.0
436.34158	14.9
438.27396	13.3
439.38132	12.5
441.41284	4.7
442.37366	9.5
443.41437	50.8
444.64349	83.7
445.41476	73.6
447.44687	16.0
448.89685	5.7
452.70334	22.2
453.38501	78.5
454.32028	199.3
455.21265	32.0
457.34341	29.8
459.33783	8.2
461.24911	13.6
461.97244	12.8
462.9325	11.3
469.28732	14.6
471.22638	1002.9
472.35818	713.9
473.11435	14.2
474.36096	67.9
477.8226	26.2
480.80292	834.6
481.58838	48.6
483.67596	22.1
488.43628	631.8
489.33008	1923.5
490.26071	129.8
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IEE
PEPMASS=489.341775
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 54.0313); potential ISF/adduct/isotope [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IEE
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IEE
SCANS=2593
ADDUCT=[M+H]+
EXACTMASS=488.334474570642
FORMULA=N/A
SPLASH=splash10-000t-5902000000-406493e7d739622cacb2
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
55.05469	3444.5
55.64526	945.7
57.07031	11288.5
59.70742	1058.2
62.24632	1041.6
67.05457	16400.2
69.03358	1232.8
69.07005	5933.6
71.04964	2538.3
71.0857	4475.6
72.55694	1349.8
75.03305	1153.5
79.05438	5667.5
81.07001	26860.6
83.04934	3351.8
83.08559	5967.8
85.065	2601.0
87.04408	5929.8
87.29417	1398.0
91.05418	5423.4
93.0699	12447.7
95.04899	2136.9
95.08544	24654.8
97.06478	5291.5
97.10104	5200.4
99.04451	1490.4
99.08008	1991.9
101.0598	2249.3
105.06978	5757.9
107.08549	8950.1
109.0647	1886.7
109.10103	10780.8
111.0806	3293.5
113.05953	1561.4
113.09594	2263.6
115.03875	3637.9
117.07005	3038.6
119.08518	8917.8
121.10101	22948.1
123.08012	2025.4
123.11684	6823.0
125.09625	2500.1
127.11149	6735.3
129.06958	1402.0
131.08533	11128.0
133.10101	12479.5
135.08081	1582.2
135.11674	18275.8
137.09605	4002.9
137.13245	4523.5
139.07587	1460.7
139.11163	1440.5
141.05463	4310.3
141.12733	2790.1
145.10088	6555.1
147.11699	8636.8
149.09529	2094.4
149.13257	8604.4
151.11163	1696.0
155.14284	3440.4
157.10132	3035.8
159.11693	5371.4
161.13242	3101.6
163.11153	2257.4
163.14803	6868.5
165.12657	1884.5
169.15833	5718.1
171.11665	5745.2
173.09651	1285.0
173.13242	7681.2
175.14792	5258.9
177.12675	3474.2
177.16385	2385.5
179.14258	1835.2
181.12199	3108.5
181.15823	1942.8
183.17421	3170.4
185.13184	3391.8
187.14795	7339.9
189.16373	3033.3
191.14368	1759.2
195.13765	4630.9
197.15379	1399.6
199.14893	2591.8
199.16893	3063.4
201.16423	2474.7
205.19466	1816.8
207.17409	2201.0
217.16	1702.1
219.2104	1967.6
221.15405	1763.2
221.18997	1674.2
223.16888	3093.2
231.20998	1849.3
233.22565	1796.2
245.22568	1516.4
293.21225	1931.2
311.27292	8952.9
329.28326	9321.0
347.29428	28408.3
365.30515	4778.0
375.28958	12415.6
393.30057	13121.0
403.05127	1431.7
404.86511	1447.3
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IEF
PEPMASS=489.41687
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 54.1064; sirius atomic difference: 14H, 2N, -1O, 1Si) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IEF
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IEF
SCANS=2594
ADDUCT=[M+H]+
EXACTMASS=488.40957012
FORMULA=N/A
SPLASH=splash10-01t9-0331900000-3364f3c02cb0ce372e67
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
82.80934	108.0
86.9	224.0
88.84547	160.0
90.97546	244.0
95.08212	432.0
96.09097	148.0
109.10155	1688.0
111.11835	652.0
113.09776	164.0
120.10123	168.0
122.98313	196.0
123.11693	896.0
125.13261	388.0
127.11552	192.0
129.12485	204.0
130.96788	244.0
131.06799	348.0
133.10591	188.0
134.65851	220.0
135.11795	616.0
137.13361	480.0
139.10994	156.0
139.15215	176.0
142.37144	220.0
143.14575	204.0
145.10028	140.0
147.07529	176.0
147.12109	208.0
149.13148	412.0
150.13589	200.0
156.11314	240.0
161.67329	140.0
162.14377	208.0
163.15169	572.0
164.15729	196.0
164.39934	224.0
164.47327	176.0
164.75893	172.0
165.08826	192.0
171.0359	220.0
175.11032	236.0
175.14453	192.0
175.17084	88.0
177.16173	2844.0
177.23167	224.0
177.26344	148.0
178.1657	356.0
178.18568	168.0
179.17677	588.0
179.29659	160.0
185.37898	192.0
187.09892	224.0
187.15331	192.0
189.0536	184.0
189.16568	132.0
190.16768	200.0
191.18024	3772.0
191.24104	168.0
192.17809	340.0
193.18956	184.0
193.43831	76.0
194.0858	160.0
194.75104	112.0
195.17848	204.0
201.15846	212.0
202.16344	180.0
203.17899	1032.0
204.17676	392.0
205.19579	1012.0
206.20097	604.0
207.10057	312.0
207.17717	200.0
211.10123	164.0
211.20337	368.0
214.7532	340.0
215.18747	192.0
216.183	204.0
216.20639	192.0
217.19597	1492.0
219.18044	260.0
219.20816	980.0
220.21655	388.0
221.18919	144.0
223.22792	180.0
227.12364	140.0
227.18356	420.0
227.21353	172.0
229.07211	224.0
229.1955	80.0
233.1579	212.0
233.19284	3276.0
233.23586	272.0
233.33398	84.0
234.19344	1008.0
235.20934	820.0
239.96979	104.0
243.09007	252.0
243.22955	192.0
245.18495	1360.0
245.23621	280.0
246.92035	116.0
247.20183	460.0
248.24657	144.0
252.18655	156.0
254.17293	148.0
255.50946	140.0
257.18942	200.0
257.23407	232.0
259.16336	232.0
261.21555	152.0
262.11591	268.0
263.23065	176.0
266.78381	188.0
271.23752	200.0
273.21576	480.0
275.86343	116.0
281.24139	160.0
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BEGIN IONS
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BEGIN IONS
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IEJ
PEPMASS=490.387939
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 55.0774; sirius atomic difference: 4C, 9H, 1N, -1O; buddy atomic difference: 4C, 9H, 1N, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IEJ
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IEJ
SCANS=2598
ADDUCT=[M+H]+
EXACTMASS=489.38063945
FORMULA=N/A
SPLASH=splash10-0ab9-0952600000-8ec73d039aae749b5c80
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IEK
PEPMASS=490.3886
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=36.6667
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 55.0781; sirius atomic difference: 4C, 9H, 1N, -1O; buddy atomic difference: 4C, 9H, 1N, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IEK
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IEK
SCANS=2599
ADDUCT=[M+H]+
EXACTMASS=489.381299708365
FORMULA=N/A
SPLASH=splash10-000l-9102700000-eb50919125efc93ca950
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Orbitrap Exploris 240
IONIZATION=ESI
CHROMATOGRAPHY=LC
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85.02836	3331770.5
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91.05418	169760.0
105.06986	91417.6
119.04897	21086.1
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123.04406	25781.6
129.07828	14877.2
133.0647	22925.5
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140.49788	8623.3
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144.10181	114735.9
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161.13235	28139.2
184.07324	11802.5
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203.14275	15064.5
227.0778	14501.0
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263.04465	9527.2
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305.24713	11123.3
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311.27338	47804.7
329.28363	103094.4
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388.32074	37679.9
430.93048	9653.8
431.27655	23762.2
431.31528	1142047.6
490.38867	2395240.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IEL
PEPMASS=490.390076
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 55.0796; sirius atomic difference: 4C, 9H, 1N, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IEL
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IEL
SCANS=2600
ADDUCT=[M+H]+
EXACTMASS=489.38277568
FORMULA=N/A
SPLASH=splash10-0770-0953500000-7778d67d47abbd0b8801
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
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MSLEVEL=2
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COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IEM
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IEM
SCANS=2601
ADDUCT=[M+H]+
EXACTMASS=490.232903857422
FORMULA=N/A
SPLASH=splash10-00di-0112900000-a7f805130f2aea77f347
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap Velos
IONIZATION=ESI
CHROMATOGRAPHY=LC
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487.39362	2.3
488.51981	16.1
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491.43958	75.9
492.14929	9.9
492.91074	14.4
496.5318	8.7
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IEN
PEPMASS=491.37343
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IEN
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IEN
SCANS=2602
ADDUCT=[M+H]+
EXACTMASS=490.366129650672
FORMULA=N/A
SPLASH=splash10-06ea-4931100000-baddbc0bdc4a3ad2d5cf
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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197.13295	21404.7
199.11153	17536.4
199.14828	36134.2
200.15283	2550.7
201.1279	18527.3
201.16412	42767.6
202.16823	3105.9
203.10667	3467.6
203.14334	19871.7
203.17955	28581.6
205.12282	10870.0
205.15881	30516.7
205.1955	21245.6
207.11993	4633.7
207.13742	22306.3
207.1745	17657.7
207.21161	4418.2
209.13295	12869.2
209.15392	37622.6
211.11211	4123.9
211.149	24147.3
212.15222	3362.8
213.12801	12389.7
213.16379	26764.8
215.14432	18228.6
215.17953	57740.1
217.12303	12908.5
217.15941	24284.6
217.19518	21096.0
219.1185	2800.4
219.13849	11219.7
219.1743	16262.7
219.21056	14748.0
221.13419	5947.7
221.15332	26360.6
221.18936	13992.7
221.22752	4341.8
223.1483	17248.4
223.1696	28149.7
225.12807	4259.5
225.16472	18840.8
227.12524	2730.0
227.1436	11727.3
227.17992	21218.9
229.12175	4440.4
229.16	16708.3
229.19543	15952.6
231.13934	14294.3
231.1749	31778.1
231.21088	17591.6
233.15401	11871.2
233.19044	32503.4
233.22577	14873.2
235.14973	4423.3
235.16991	21129.5
235.20718	2655.0
237.16385	10697.6
237.18523	19932.8
239.1433	7292.7
239.18236	16002.5
240.18268	2463.5
241.15891	11944.0
241.19632	24795.5
243.13831	9718.6
243.17401	21585.2
243.21101	16906.7
244.17667	2166.4
245.15401	8860.9
245.18988	30446.4
245.22588	18748.0
247.16966	16461.2
247.20663	8445.7
247.24197	13559.1
249.14703	2254.0
249.18513	32635.6
249.21164	2235.8
249.22037	1957.3
250.18867	3082.3
251.1436	3297.2
251.17892	7533.5
251.20081	102299.5
252.20395	4406.3
253.15819	3861.9
253.19598	13900.8
255.17474	11799.7
255.21187	15210.1
257.15302	7013.8
257.19003	12296.1
257.22705	4552.0
259.16959	9788.3
259.20566	14331.1
259.24231	3600.7
261.18515	12505.7
261.25836	2588.7
263.17679	2358.0
263.20123	37115.5
264.2048	2675.8
265.15717	3761.7
265.19254	2781.9
265.21674	11748.1
267.17242	3495.0
267.21085	3839.9
269.19012	11255.0
269.22672	8815.2
271.17249	3675.8
271.20581	11752.5
271.24057	7207.1
273.14828	2931.8
273.18472	4705.4
273.22101	9001.4
275.20233	17183.7
277.21692	42513.8
278.2168	2461.2
279.23239	9947.7
281.19205	4209.0
281.22433	7085.7
283.20605	8266.5
283.24057	2771.3
285.186	4336.5
285.21777	5432.5
287.20352	5826.5
287.23575	4566.5
289.21786	14721.7
291.20001	2781.6
291.23276	16673.5
295.24231	4037.4
297.18613	3815.0
297.22186	9360.8
297.25839	7881.3
299.20233	3148.5
299.23672	4687.7
299.27222	3744.5
301.21695	9667.5
301.25323	7441.2
303.23169	11644.7
303.26486	2608.1
305.2471	12655.4
307.20395	3811.6
307.2384	2995.7
309.25662	4688.8
311.23676	7519.3
311.27216	4482.0
313.21844	13952.5
313.25195	8760.6
313.28918	9780.5
315.23181	16191.2
315.26904	8575.0
317.24786	13245.3
319.26288	9213.8
321.22238	4091.3
321.25827	7597.7
323.237	10569.6
323.27426	3725.0
325.21555	8770.6
325.25278	8302.6
325.28864	4678.0
327.23224	11064.1
327.26859	3906.5
327.30499	10366.6
329.24789	10397.2
329.28445	8838.1
331.26251	11714.8
331.29999	14874.7
333.24274	7458.1
333.27917	28147.2
335.23575	3209.2
335.29791	2358.0
337.2536	4478.9
339.23126	8558.8
339.2691	17543.4
341.24695	28045.9
342.25378	3947.0
343.22943	19006.9
343.26401	16337.4
343.29883	3098.8
345.2789	12950.4
345.31708	9811.1
347.29602	21275.3
353.2482	8575.3
353.28592	7523.7
355.263	19928.5
355.30106	3157.2
357.24011	3955.3
357.27933	45044.9
358.28207	4867.9
359.25934	11238.6
359.29797	3145.1
361.237	11572.8
361.27658	3575.4
361.31134	42947.6
362.31436	3703.7
363.32721	15723.1
367.26376	12406.0
369.28201	3092.9
371.29501	12215.0
373.27444	8314.5
375.2507	3230.7
375.29001	6839.5
375.32709	34384.5
377.26904	34212.2
377.34329	2901.6
379.24976	2663.3
381.27991	2827.2
389.26627	2782.1
389.30981	2712.3
391.28799	16831.2
401.32516	3146.9
403.2847	2574.0
409.3504	4399.8
411.32767	2594.9
413.34253	7546.0
417.30096	2625.2
419.33008	18681.3
427.36389	19461.7
436.33261	3461.4
437.34164	61608.4
438.34372	3570.1
447.34641	67756.5
448.3519	15826.7
454.34247	3600.9
455.35211	94072.4
456.33041	14819.3
472.35083	4647.2
473.36285	158227.2
474.36786	16774.5
490.3569	20414.7
491.37787	59990.4
492.3761	3711.7
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IEO
PEPMASS=491.370293
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=34.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 56.0598; sirius atomic difference: -1C, 8H, 2N, 2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IEO
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IEO
SCANS=2603
ADDUCT=[M+H]+
EXACTMASS=490.36299295
FORMULA=N/A
SPLASH=splash10-0006-0235900000-b4bb4759132cdce76e27
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
80.9471	24.0
105.06516	29.0
135.1171	37.0
139.10966	34.0
141.09445	18.0
149.09248	16.0
149.13004	30.0
171.14674	29.0
188.15018	27.0
194.92981	27.0
207.20648	33.0
211.09822	28.0
211.15276	28.0
213.96439	28.0
218.20108	16.0
223.13535	36.0
225.16708	28.0
241.16026	39.0
245.15308	19.0
251.20032	34.0
265.22702	36.0
269.18469	19.0
276.27463	21.0
287.23361	32.0
315.22617	31.0
317.24274	25.0
318.25534	25.0
329.28366	29.0
331.26147	23.0
339.23169	20.0
339.26352	28.0
343.25989	23.0
347.29419	31.0
351.25977	31.0
352.25745	31.0
354.26468	22.0
356.7796	39.0
357.28122	29.0
370.29318	33.0
374.27576	43.0
377.26697	72.0
377.29941	26.0
387.21967	38.0
413.34735	42.0
436.30841	16.0
437.34515	26.0
439.35416	29.0
445.36246	17.0
449.38663	23.0
456.35175	32.0
457.37427	40.0
473.35553	54.0
488.33624	27.0
489.35968	165.0
490.16867	19.0
490.28784	63.0
490.36218	89.0
491.32657	31.0
491.37643	164.0
493.34305	19.0
493.39914	28.0
493.45853	23.0
493.84354	28.0
495.35736	18.0
602.2135	16.0
655.11456	21.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IEP
PEPMASS=491.371883
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 56.0614; sirius atomic difference: 4C, 8H; buddy atomic difference: 4C, 8H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IEP
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IEP
SCANS=2604
ADDUCT=[M+H]+
EXACTMASS=490.364583392334
FORMULA=N/A
SPLASH=splash10-009f-4986400000-9d609581af173f5d0c42
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
29.40831	14.2
38.8176	11.2
43.01694	90.4
43.05453	1474.6
43.08054	43.3
43.19019	15.0
46.06408	48.0
50.96196	8.0
55.053	347.0
56.36101	61.6
57.06992	345.5
57.0972	9.1
65.03853	130.0
67.05437	689.7
67.08538	8.2
67.68457	17.0
68.99608	89.5
69.03263	261.0
69.07007	1381.1
69.38196	51.0
71.04911	554.2
71.08565	1332.2
71.12105	22.6
71.18478	25.7
71.49313	36.1
79.05464	145.3
81.06989	1152.0
81.10551	20.1
82.07298	34.2
83.04947	443.6
83.08588	693.3
83.12598	141.7
83.15085	32.0
83.39516	29.2
85.02847	212.0
85.06508	494.5
87.04321	523.7
91.05262	297.2
93.06895	1798.5
93.305	19.0
93.57055	32.1
95.0845	1471.7
95.18906	25.0
95.25015	33.2
96.08689	30.0
97.06303	272.5
97.09966	838.3
97.91067	33.6
99.04372	935.3
99.07918	1635.8
99.22015	6.3
99.2743	23.3
99.3387	11.1
99.46698	10.1
105.07016	745.8
105.11097	13.2
105.30762	20.2
105.554	31.0
106.07067	101.1
107.08513	1205.7
108.08605	8.6
109.0639	348.1
109.10046	771.9
109.13155	13.1
109.80837	12.1
111.04594	23.4
111.07986	110.2
111.11497	187.8
111.46902	56.0
113.05902	136.0
113.09401	92.0
115.03821	447.8
115.07394	248.0
115.20922	18.5
115.34255	25.6
115.45299	59.9
117.05382	153.5
117.07069	180.9
117.22881	24.0
118.70184	24.2
119.08585	485.8
120.08789	93.4
120.11166	6.1
121.04617	43.3
121.10051	390.2
121.33938	61.1
123.07791	158.4
123.11581	1481.0
123.16449	14.2
123.41556	14.1
123.76763	45.9
125.05814	573.7
125.09438	265.1
125.14062	20.1
125.31995	30.4
126.05896	81.1
127.07458	308.3
127.1095	116.7
129.03461	109.3
129.06915	65.6
129.08885	56.6
131.0844	430.0
131.52095	20.0
133.10074	537.7
133.21341	9.7
135.08089	478.2
135.11581	924.6
135.16045	16.1
137.09517	359.1
137.13101	214.0
137.51134	13.1
138.79056	69.1
139.07201	59.7
139.11026	261.3
141.09137	277.1
143.07045	217.4
143.08417	133.1
144.94049	16.7
145.09921	94.8
146.77678	16.7
147.07954	482.4
147.11476	313.6
147.52751	8.0
147.57397	47.5
147.88974	60.2
149.09621	662.8
149.13228	522.6
150.09906	109.7
151.07124	34.7
151.11044	171.6
151.17384	10.0
151.43552	39.6
152.47241	39.9
152.51083	24.7
153.08936	836.7
155.08119	113.0
155.10713	24.6
156.10493	82.1
157.09975	246.7
159.07893	139.2
159.11563	656.9
159.64673	47.1
161.09486	422.3
161.13087	974.0
161.28281	19.0
161.38353	11.2
161.78709	38.0
162.10385	27.5
162.13356	86.7
163.07143	259.3
163.10818	312.0
163.14645	1413.0
163.20522	28.0
163.48093	27.4
165.08975	528.6
165.12488	79.3
165.16095	60.2
166.09805	213.2
166.14667	9.2
166.66643	36.7
167.10565	1052.1
167.14137	197.6
167.19124	6.0
169.10355	144.7
169.12248	160.1
169.32132	58.0
171.07755	28.7
171.12222	165.3
173.09904	78.4
173.13376	255.1
173.5649	16.4
175.11229	300.6
175.14702	811.9
175.21814	12.0
177.12717	398.0
177.159	502.3
177.32373	14.0
179.10751	164.0
179.14305	159.4
180.10907	199.0
180.1712	5.6
181.09898	286.4
181.12053	407.5
181.15494	50.0
183.11589	394.6
183.89899	68.3
184.06897	63.6
185.13049	295.8
186.09367	88.0
187.10893	278.8
187.14563	662.4
187.2005	8.2
187.79102	36.3
188.15378	141.0
189.1256	403.9
189.16333	418.5
189.20172	13.8
189.76074	230.3
189.8131	5.1
189.91364	31.7
190.11971	39.3
190.16216	26.2
191.10464	50.7
191.13722	40.6
191.1781	382.7
193.12238	54.4
193.15448	107.4
193.18744	216.9
193.40807	16.1
193.96443	242.9
194.00339	21.0
195.11407	264.4
195.13673	195.2
195.17737	57.5
197.13734	57.2
197.34039	24.0
199.11006	179.2
199.14862	212.9
199.98927	24.4
201.14032	249.5
201.15723	150.6
201.18521	13.6
201.3419	8.0
203.14009	84.0
203.1779	146.6
203.98616	125.1
205.12811	129.7
205.15688	1043.7
205.1931	285.0
205.23636	6.0
205.33873	22.1
205.64288	46.2
206.19255	124.6
207.11647	229.5
207.13614	187.1
207.17487	667.6
207.20438	136.3
207.32262	10.7
207.56763	27.4
207.66747	31.0
207.98027	67.0
208.25395	13.1
208.87804	115.1
209.14645	111.6
210.13083	69.7
211.11459	34.0
211.14986	132.3
213.12662	236.5
213.16597	54.1
215.1071	75.6
215.14278	144.6
215.17931	166.9
217.11868	111.5
217.15811	1408.3
217.18732	232.0
217.50333	24.2
218.00015	94.8
218.16106	247.0
219.04431	44.4
219.1324	149.0
219.17329	453.4
219.20857	229.7
221.15193	579.9
221.22655	114.8
222.12074	147.3
223.16835	1527.1
223.40491	24.0
223.53946	24.0
223.92506	34.2
224.17471	128.1
225.16264	62.8
225.21748	52.1
227.10596	85.2
227.17703	295.1
228.18541	253.6
228.25436	6.2
229.12222	24.5
229.15804	564.1
231.13785	67.1
231.17168	609.4
231.21425	98.3
231.50243	18.6
231.67174	26.5
231.89764	10.4
232.17986	96.4
233.14752	30.8
233.22491	64.1
235.13239	176.2
235.16919	1464.1
235.23665	94.3
235.36198	27.8
235.42372	40.0
235.53738	10.4
235.65321	17.1
236.17508	28.6
237.18253	2143.5
238.00989	40.6
239.13675	96.6
239.17935	133.1
241.19446	71.1
242.20563	46.0
243.13965	347.1
243.17471	361.5
243.20512	169.1
244.18205	92.7
244.20163	19.0
245.14923	247.4
245.20435	133.7
245.79163	30.0
246.2323	110.2
246.82448	19.9
247.16751	290.7
247.23947	344.4
249.13756	77.0
249.18562	551.5
249.24303	9.0
251.11942	116.6
251.19835	256.6
251.23045	258.9
253.14684	70.2
253.17944	239.5
255.1377	67.3
255.17406	157.3
257.15234	182.6
257.18945	373.1
257.29428	5.2
259.19949	115.8
259.22549	115.1
259.24579	165.1
259.74445	33.4
260.17181	16.2
260.20572	107.5
261.18881	224.6
261.22348	28.2
261.25406	8.0
261.44501	24.1
261.65329	25.4
263.15823	37.3
263.19952	584.9
263.77393	14.0
263.97598	21.0
265.19476	186.9
267.17026	81.4
267.20706	287.3
267.59869	65.0
269.15097	86.9
269.18875	170.1
270.15524	219.8
271.16599	38.0
271.2034	171.7
271.23895	155.9
272.82349	29.3
273.14499	77.0
273.18045	92.4
273.25732	23.9
273.5477	5.0
275.20221	334.0
275.51352	17.1
275.99759	8.1
276.02603	72.1
276.13892	83.6
277.21732	842.0
277.27026	39.0
277.8006	43.3
278.08502	14.2
278.19247	162.0
279.09714	64.3
279.15359	73.5
279.20807	221.5
279.23026	393.8
279.36697	31.1
279.95178	36.6
280.21375	51.4
280.49899	19.0
281.18286	267.8
281.22757	158.1
283.16864	254.8
283.20114	109.9
284.21347	106.3
285.18231	303.8
285.21442	347.6
285.2572	59.3
286.18472	46.0
287.23871	45.6
287.27362	61.3
289.18002	193.4
289.21313	245.0
290.18655	17.5
291.22763	295.2
293.17471	61.6
293.24704	138.4
294.18903	51.3
295.20325	213.2
295.23886	184.4
295.27866	25.2
297.22379	105.0
299.2337	196.8
299.2648	130.0
299.68988	23.0
300.20013	38.4
301.1821	24.1
301.211	115.8
301.24936	301.0
301.28693	121.2
303.2019	204.9
303.27109	18.5
303.29166	13.1
303.52881	40.4
305.21591	95.7
305.24857	372.0
305.54877	23.0
307.23672	196.4
307.30673	6.3
307.64374	52.3
308.02197	73.0
309.15045	60.5
309.22098	112.1
309.24246	121.1
311.23462	280.0
311.27206	164.3
311.76208	20.0
312.19998	53.8
313.21555	161.1
313.24506	242.4
313.28394	126.2
313.32983	5.0
315.22903	285.1
315.26257	181.9
316.16782	27.3
317.20749	16.0
317.24771	453.5
317.92188	60.2
318.25464	147.0
319.26364	127.0
319.64005	19.1
320.79706	32.7
321.21558	95.1
321.26834	537.3
321.3605	20.1
322.25848	88.5
323.23581	269.3
323.27673	89.6
323.32492	5.0
324.25119	25.5
325.21173	103.5
325.24377	83.7
325.28308	41.9
326.21964	62.5
327.2301	656.5
327.30728	12.1
327.70438	57.4
327.93967	29.7
329.24658	187.4
329.28613	153.0
330.06171	12.8
331.22235	216.8
331.25812	487.0
331.30124	124.8
331.54309	16.0
333.14755	64.1
333.19821	17.1
333.23718	24.7
333.27716	615.7
334.2782	44.7
334.54541	63.7
335.25681	120.3
337.24921	211.1
339.22763	192.2
339.27197	149.3
339.76834	19.8
339.88992	22.6
340.26749	15.0
341.24591	1773.5
341.35983	26.2
342.25079	186.5
342.30435	9.0
342.94012	99.8
342.99359	5.0
343.23032	78.0
343.26413	55.0
343.28967	120.2
345.23422	128.1
345.27579	306.3
345.71088	67.2
346.40649	17.2
347.24222	52.6
347.29407	499.6
348.29892	43.3
349.24286	204.0
350.81158	17.7
353.24847	216.2
353.28479	136.2
355.17697	101.3
355.2612	469.6
355.3024	109.5
355.54282	17.0
355.8605	83.8
356.2225	16.0
356.26871	36.6
356.52438	20.3
357.23776	97.8
357.27844	671.1
357.44186	44.0
357.57187	23.2
357.86743	34.1
358.28873	51.6
359.25702	705.5
360.10806	24.1
360.29089	93.2
361.23291	166.2
361.30817	589.2
361.58032	26.2
362.2377	114.5
363.24286	27.3
366.24481	47.2
367.25693	69.0
369.26654	44.3
371.55142	12.8
371.74274	61.4
373.27277	480.7
373.56198	27.1
374.2796	162.6
375.25143	94.4
375.2861	641.7
375.32138	2505.6
375.39218	21.0
375.52127	25.6
376.14059	17.1
376.29224	192.9
376.32809	237.9
377.26669	1691.0
377.47028	32.2
377.90964	29.8
378.27316	393.8
378.35309	108.8
379.23553	76.2
379.27637	43.4
381.14771	80.1
381.2836	13.1
383.62167	54.7
388.0704	86.1
389.26883	337.8
389.33829	105.7
391.28479	697.9
391.33569	159.8
391.70251	13.1
392.29532	108.1
393.26511	133.9
393.32159	102.0
395.32397	55.4
402.32178	86.9
403.28769	29.1
403.34418	23.1
404.5665	9.2
406.51355	24.0
409.30487	123.3
409.34167	224.0
409.66071	23.1
410.12546	23.3
410.20996	12.0
410.31628	30.0
411.31903	175.1
413.33826	409.4
413.80283	34.3
414.30521	60.0
417.30481	38.2
418.22171	27.0
419.328	749.3
419.41315	8.1
420.3223	21.0
427.35486	344.1
427.89203	16.0
428.35974	49.0
429.33231	111.0
431.35004	86.8
431.9516	70.1
432.20163	35.0
433.35001	81.2
435.22629	35.3
437.29419	67.1
437.34015	1595.8
437.53467	54.0
438.34137	328.8
445.36145	387.7
447.37476	83.7
447.4155	12.3
450.22119	63.1
453.32242	82.7
455.31158	70.2
455.35098	2273.4
456.22891	16.9
456.35632	359.2
456.42862	14.0
459.34814	53.8
459.37103	33.9
463.37433	50.7
469.26151	59.1
471.28839	33.3
473.25888	102.3
473.36102	5383.3
473.87653	83.6
474.31363	83.0
474.36572	523.0
491.05469	23.3
491.22189	54.1
491.32373	677.3
491.36899	2033.2
491.69824	27.2
491.79932	14.0
491.90811	39.6
492.11551	23.5
492.28549	102.0
492.37189	189.3
492.43954	7.1
492.75729	38.4
493.79871	6.1
502.17035	12.7
507.14838	15.1
511.93793	62.8
550.34406	19.0
587.03571	28.2
662.40375	18.2
684.54047	17.0
743.79657	62.3
798.70575	33.8
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IEQ
PEPMASS=491.371883
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 56.0614; sirius atomic difference: 4C, 8H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IEQ
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IEQ
SCANS=2605
ADDUCT=[M+H]+
EXACTMASS=490.364583392334
FORMULA=N/A
SPLASH=splash10-05fr-4987400000-5156d5df9e9e751f6514
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
28.11959	47.1
38.96259	77.7
41.03847	140.8
43.05462	283.6
55.05378	359.2
57.03188	148.1
57.06976	382.9
57.20485	33.6
57.27835	28.0
67.05434	1228.4
67.09084	10.1
69.0696	1907.0
71.04883	523.8
71.08509	547.3
71.10924	12.2
71.30171	37.7
73.06454	142.8
79.05308	288.0
81.0697	1698.5
81.10523	24.4
81.59929	7.4
81.60747	20.1
82.01322	9.2
83.04922	194.1
83.08626	1002.0
83.94557	23.8
84.04893	167.2
85.06517	528.1
85.10169	190.6
85.33398	17.3
87.04343	270.3
87.07903	105.9
87.09585	29.6
87.32844	30.2
91.0544	200.6
91.61601	30.0
93.06995	1364.6
93.32552	17.1
93.35559	32.1
94.57266	18.0
95.07137	223.5
95.08575	1636.1
95.12759	7.2
95.7226	12.2
96.08678	60.1
97.06602	161.7
97.1001	280.5
97.13548	15.2
97.42444	30.1
98.06816	56.6
98.87849	59.6
99.04341	1104.3
99.07992	338.2
99.11491	116.9
99.27277	82.1
99.41151	40.5
100.04741	231.0
101.05847	54.0
104.10522	102.4
105.07059	519.7
105.24712	25.9
105.32928	28.4
107.08457	463.9
107.32666	60.1
108.04895	12.9
108.08511	93.3
108.99372	34.7
109.06445	131.0
109.10051	846.8
109.13887	9.1
109.54626	19.3
111.08135	353.2
111.11661	255.1
113.05797	198.5
113.09851	127.9
113.12376	23.2
115.03757	501.8
115.07549	114.8
115.15988	53.6
117.06874	312.8
118.38392	18.2
119.08346	618.0
119.53403	28.0
121.06113	18.0
121.10094	1093.5
121.14403	21.5
121.37662	30.2
121.3996	14.2
123.08051	397.9
123.11665	668.0
123.15701	20.2
124.11463	22.2
125.05943	564.0
125.09232	153.2
125.13046	113.2
125.2031	7.2
127.07445	1268.1
127.14606	18.2
128.80069	18.0
131.0845	1021.0
131.13379	7.6
133.06541	228.0
133.10094	660.7
135.0802	775.0
135.11656	771.2
135.39285	41.3
136.34561	7.8
137.09532	549.8
137.13098	290.3
137.4178	8.2
139.07486	336.0
139.11206	176.9
141.09012	26.6
143.06837	133.6
143.08737	77.7
144.07303	93.8
145.10051	517.7
147.07904	521.1
147.11578	686.5
147.19846	20.8
147.3802	24.2
149.09575	1103.1
149.13226	414.5
149.35854	41.5
149.63438	46.1
150.09581	75.4
151.11012	305.2
153.0482	49.0
153.09126	464.3
155.08443	236.4
155.10439	133.2
157.09753	565.1
158.10291	170.4
159.07974	301.7
159.11821	239.8
161.09596	348.7
161.13013	916.2
161.18141	11.0
163.11252	222.1
163.14716	1503.5
163.19603	17.0
163.40092	20.0
164.15068	192.4
164.19983	7.2
165.09171	684.3
165.12878	211.1
167.08205	229.9
167.106	599.7
168.10674	67.4
169.10085	239.4
169.12192	534.5
171.11443	281.6
172.12148	110.1
173.09004	105.3
173.13097	139.2
175.11591	119.2
175.14784	1417.2
175.36104	6.1
175.9568	86.6
176.15233	155.3
177.1246	19.0
177.16336	611.4
177.29126	28.0
179.10306	201.0
179.17805	192.9
179.21899	13.1
181.12254	59.0
181.62912	79.2
182.12338	75.1
183.11581	229.0
184.07318	129.6
185.09575	69.0
185.13016	177.7
186.13414	120.9
187.1116	165.6
187.14607	514.5
188.22989	29.1
189.12985	346.4
189.162	717.3
189.50113	32.6
189.98669	175.0
191.1055	103.4
191.14189	28.2
191.17856	765.5
193.12218	307.8
193.15688	82.1
193.19553	39.1
195.11142	45.2
195.14032	282.3
196.09186	72.0
197.13197	441.6
197.54094	23.3
199.14677	264.2
199.23901	10.8
199.53032	9.2
200.15239	137.6
201.16405	315.1
202.12746	24.0
203.14209	70.3
203.17714	103.0
204.10643	112.5
204.14474	38.3
205.03506	38.2
205.12489	78.3
205.15689	1337.1
205.39351	16.1
205.99907	77.0
206.15982	144.3
206.99277	228.0
207.11436	80.3
207.13667	74.1
207.1741	489.8
207.21138	152.4
207.48712	72.1
207.69174	19.1
207.71776	31.1
208.21007	86.0
209.12857	20.3
209.15161	177.4
209.70728	19.3
210.14667	114.5
210.20531	5.3
211.08604	77.0
213.12032	211.7
213.16153	333.1
213.21678	5.1
215.14351	147.2
215.18286	321.3
216.01366	20.0
217.15866	638.9
217.21172	13.0
218.08739	19.5
218.15431	46.5
219.13411	104.6
219.17171	662.7
219.2007	220.6
220.13853	84.5
220.30472	54.9
221.13112	213.8
221.15308	366.3
221.18159	48.3
221.22229	53.1
221.71768	28.5
223.11441	57.2
223.16985	2089.4
223.22891	30.3
223.47791	45.0
223.58734	33.0
224.17255	124.5
224.61267	52.6
225.12338	175.8
225.16522	301.2
225.18279	198.1
227.13985	303.7
227.17697	404.6
227.2261	22.5
227.63576	56.2
229.11787	81.4
229.15706	198.3
229.19608	104.1
231.13593	114.6
231.17235	136.4
231.2084	153.9
231.23148	59.3
231.62453	19.8
232.02156	104.8
233.14738	71.9
233.18619	58.5
233.22598	159.1
233.5123	12.1
234.16142	50.1
235.09538	151.6
235.13124	237.4
235.16772	1123.0
236.17213	184.0
236.21135	11.8
237.08904	90.2
237.18317	1647.3
237.61833	9.8
239.13382	209.6
239.18053	510.5
239.24911	9.2
239.99199	9.1
241.15753	404.1
241.19206	279.4
243.13557	244.0
243.17265	632.0
243.20599	166.2
245.15242	497.8
245.18649	342.0
245.22311	99.3
247.20195	66.1
247.23965	453.4
248.16884	209.0
248.21252	16.0
249.18346	414.1
249.23328	10.3
249.38603	13.2
249.63872	43.2
250.18762	170.7
251.13702	141.0
251.19611	897.7
251.75426	40.6
253.17215	234.6
253.19547	395.3
253.2506	8.1
255.07434	66.1
255.14159	65.1
255.17418	95.2
255.20291	286.0
255.22583	156.2
255.27437	9.1
255.56357	14.2
256.20999	35.6
257.15536	144.9
257.19186	114.9
257.23438	154.0
259.16544	420.2
259.20871	167.0
259.23672	208.8
259.5451	25.5
260.08646	24.1
261.14282	36.4
261.18417	218.7
261.68118	15.3
261.74164	54.6
262.1882	22.1
262.95834	62.4
263.09781	192.8
263.19983	582.5
263.24411	14.6
264.5054	87.0
265.18167	94.0
265.2179	27.4
269.18771	73.4
269.22708	228.5
271.1694	110.0
271.20441	301.0
271.23999	132.0
271.83066	63.1
271.9086	103.5
273.18188	83.0
273.2258	82.1
273.25674	244.9
275.19998	158.2
275.27045	23.8
276.0748	56.0
276.80347	52.1
277.2164	673.1
277.32825	10.2
279.10318	19.0
279.17578	110.0
279.22195	116.2
279.56818	21.2
281.18988	135.9
281.2258	360.6
282.16162	34.0
282.23273	177.5
282.29434	8.4
283.40314	26.0
284.07498	32.3
285.11667	30.2
285.18112	47.8
285.25848	31.0
287.23425	189.8
287.27328	208.2
289.14294	48.3
289.21515	353.4
290.18616	99.3
290.21701	79.3
291.23163	680.7
291.46667	13.3
293.23657	126.0
295.207	83.0
295.24173	171.8
297.18707	108.0
297.25369	629.0
299.19492	66.4
299.2359	406.5
300.11508	56.1
300.25983	255.5
300.31961	13.0
300.59085	14.2
301.21689	192.8
303.21344	108.0
303.23184	85.1
305.24539	165.0
306.22418	41.2
307.20715	379.8
307.23126	186.5
309.17844	70.7
309.22324	204.4
309.82092	50.2
310.21698	33.4
311.19394	86.9
311.23666	114.4
311.26871	149.2
312.19415	157.2
312.27979	34.0
313.21564	390.6
313.25616	344.0
313.2876	150.7
314.22345	77.0
315.07458	12.2
315.22845	135.1
315.26758	80.4
315.53156	14.0
317.24719	807.4
318.14999	61.2
318.24857	305.8
318.31735	8.1
319.26129	22.8
321.22128	125.4
321.2695	200.2
323.23361	594.4
323.27304	68.4
325.21585	111.9
325.24994	157.0
326.22125	55.1
326.94928	14.1
327.23285	751.1
327.26611	194.5
327.52237	20.0
328.30862	91.3
329.24927	147.8
329.28195	205.5
329.55182	28.4
330.1268	46.3
330.25607	18.8
331.25552	191.5
331.29587	79.2
332.14081	101.7
333.27798	624.7
333.57285	5.2
333.72626	46.7
335.23178	153.6
335.27753	147.7
336.14948	196.8
336.23947	34.2
336.69855	19.3
337.24857	286.6
338.39175	16.3
339.22632	245.3
339.26587	324.0
339.37112	5.1
340.09705	53.3
340.27069	56.3
341.24655	2233.5
341.77591	24.9
341.99637	9.1
342.2157	98.3
342.2464	67.2
343.22565	283.3
343.25647	117.0
344.26456	126.1
344.76685	18.5
345.24927	201.4
345.27805	104.1
347.29272	698.8
349.23758	38.9
349.69217	32.6
351.23218	62.9
352.07996	145.2
352.27689	17.2
352.34393	25.8
353.24701	438.4
353.28583	103.8
353.80762	42.6
355.25641	631.5
355.2948	56.2
357.17685	45.1
357.24347	24.0
357.27945	1605.8
357.36182	12.0
357.65112	12.1
358.27521	48.1
358.32227	36.0
358.36505	11.2
359.25671	475.4
359.32199	168.2
359.4545	22.2
359.98474	8.4
360.26123	39.3
361.23441	254.8
361.26483	249.3
361.31012	440.0
361.58829	29.6
362.24326	73.0
363.25339	274.2
363.29623	58.0
364.24591	95.9
365.26086	19.1
367.2623	170.2
367.29865	96.9
368.15353	154.2
368.19626	15.1
369.27448	64.9
370.87842	22.1
371.25235	99.7
371.29172	237.4
371.74286	7.2
372.15176	29.3
372.24097	101.0
373.07437	95.4
373.11191	24.0
373.26947	340.0
373.30594	79.6
374.28162	15.2
375.24585	117.9
375.2814	312.4
375.32318	2227.3
375.55469	18.0
376.08011	14.0
376.32431	131.5
377.26459	906.6
377.3017	182.0
377.34653	78.7
378.27188	201.5
378.32034	9.7
378.5152	10.9
378.94519	29.2
379.30383	6.0
381.27505	206.3
384.75922	15.4
385.25308	86.1
386.189	84.4
387.31979	30.8
388.32898	49.9
389.19531	71.1
389.26279	191.7
391.28223	763.3
391.33459	127.8
392.28152	59.6
395.32794	474.2
401.11182	178.6
401.1748	8.1
401.31616	157.5
402.27621	20.8
403.28903	44.0
403.32397	39.0
403.35095	41.4
404.28165	143.1
405.29486	77.0
407.52533	26.7
409.34253	326.6
410.33716	29.4
411.32639	216.3
411.37228	12.5
412.32803	134.9
412.9213	79.8
413.2662	36.5
413.34219	210.8
413.37512	123.2
413.43546	6.0
413.65463	10.1
417.2981	14.4
417.3627	21.1
418.21774	241.3
418.27899	12.0
418.79837	34.4
419.32913	501.5
420.32779	113.2
427.35535	360.8
427.73203	46.5
427.80612	34.7
428.61197	37.0
429.31949	99.9
429.35397	50.1
431.26556	31.6
431.34827	70.7
432.67502	24.0
433.21194	54.7
437.24405	57.3
437.34164	1092.4
437.89023	34.7
438.09021	7.6
438.15366	34.6
438.34274	361.0
438.52576	53.1
439.28235	127.1
441.36612	88.5
445.36584	88.2
446.24207	67.1
447.27536	32.6
447.30106	32.8
447.34821	49.6
450.24323	44.4
452.72943	36.6
453.9357	30.9
454.87048	29.1
455.3537	2104.0
455.45648	9.0
455.56036	27.0
455.91672	27.4
456.24359	27.8
456.35199	347.4
456.43066	6.0
459.50458	15.1
461.35577	109.3
463.38199	86.7
471.13062	22.2
473.18561	82.0
473.27054	75.1
473.36127	5024.3
473.57864	66.0
473.62796	21.1
474.18036	6.8
474.27905	25.2
474.36328	589.4
475.07153	17.4
477.13309	42.9
477.65103	23.6
478.60202	36.4
489.99112	30.0
491.30817	207.1
491.36884	1539.9
491.69211	54.2
491.81665	11.3
492.11758	32.2
492.21625	10.0
492.37173	238.2
492.81052	20.1
496.09705	31.1
506.36813	24.5
506.56815	58.8
569.99353	18.8
579.41992	79.6
609.2934	8.3
647.82501	30.8
766.06531	20.2
780.55994	26.3
800.5354	17.1
805.80872	18.9
1052.91418	18.7
1112.99414	18.4
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IER
PEPMASS=491.37272
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 56.0622; sirius atomic difference: 4C, 8H; buddy atomic difference: 4C, 8H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IER
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IER
SCANS=2606
ADDUCT=[M+H]+
EXACTMASS=490.3654203369141
FORMULA=N/A
SPLASH=splash10-0kmu-2555900000-4d34ee2b66ab46bbd29f
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
32.18585	25.4
40.34549	14.0
43.01771	547.1
43.05508	955.4
43.07855	29.1
43.11074	64.9
44.55863	64.0
46.06518	170.3
55.01831	116.5
55.05462	499.9
56.05906	86.3
56.92366	6.0
57.033	143.3
57.06964	1618.6
57.10294	20.6
57.48168	78.0
64.5583	44.3
65.03841	18.9
67.05392	521.6
67.41853	35.9
68.05811	153.8
68.80239	52.1
69.06998	3470.4
69.10037	85.0
69.17506	53.1
69.54045	14.7
69.9959	23.3
71.04762	137.2
71.0852	1178.8
71.11757	22.0
71.27036	61.6
79.05396	807.3
79.09501	11.3
81.06973	1385.4
81.10329	19.1
83.04951	201.5
83.0854	2122.4
83.13749	52.0
84.08797	202.6
84.39882	20.0
85.06387	109.5
85.10166	444.1
85.13521	9.0
85.22807	28.6
87.04285	61.0
87.08047	162.4
87.12324	5.1
89.0231	105.6
89.05856	50.0
91.05406	148.9
91.09509	13.1
93.07124	492.0
93.14442	25.2
95.08479	1197.0
95.68303	9.8
97.06348	222.6
97.10128	1173.7
97.15691	6.0
98.10555	52.8
99.0418	112.3
99.08089	269.8
99.11462	152.9
105.0682	534.9
105.43423	23.8
106.07396	160.8
107.08485	856.5
107.27367	53.6
109.10165	1506.6
109.52468	27.0
110.10613	31.4
111.04482	43.9
111.07906	196.5
111.11544	1154.1
111.31525	18.3
111.74732	13.2
112.04996	91.2
112.12022	36.0
113.05848	43.6
113.09457	133.0
115.0397	379.7
115.10921	17.7
117.06998	444.4
118.071	78.5
119.08527	954.5
121.06273	118.6
121.10028	1009.0
121.14812	11.8
123.08194	565.2
123.11639	966.4
123.45613	37.6
125.0579	79.0
125.09506	969.5
125.13249	417.2
125.16145	26.2
125.58941	84.6
125.72962	25.0
126.16647	9.3
127.07215	154.1
127.10801	179.0
127.15261	14.0
129.06931	102.2
129.09032	116.2
129.35037	52.8
131.08502	1221.4
131.56244	39.1
131.87492	73.6
132.08694	137.6
132.29749	44.0
133.06313	270.2
133.10118	328.8
135.07907	178.5
135.1143	699.9
135.17033	91.0
136.08449	108.1
136.11707	107.8
136.28137	33.7
137.06256	329.3
137.09474	561.0
137.13109	1218.5
137.17017	18.1
137.88452	36.1
139.11183	720.0
139.14481	38.3
139.97403	81.1
141.0921	138.1
141.1268	132.5
142.26657	24.4
143.08363	222.8
143.10587	375.0
143.14285	39.0
145.10117	1902.2
145.51585	16.0
146.10271	254.2
146.15025	11.2
147.07663	82.1
147.11661	282.4
149.09688	363.5
149.13327	832.7
149.17575	12.2
151.07588	65.3
151.10933	233.5
151.1469	541.1
151.76921	7.0
152.11031	184.0
153.07051	128.0
153.0881	80.3
153.12463	65.8
153.16524	108.1
155.08313	203.3
155.10912	11.5
155.81009	15.1
157.08185	97.6
157.0994	115.0
157.11832	192.9
157.1545	7.2
159.07628	109.1
159.11606	294.2
159.64381	15.3
160.07594	76.4
160.12376	54.6
161.13232	1212.0
161.60364	12.4
162.13235	41.0
163.07263	61.4
163.1106	60.2
163.14925	592.9
163.38791	39.0
164.14984	51.4
165.08614	53.3
165.12689	202.2
165.16507	255.0
166.13252	161.3
167.10919	79.0
167.14296	108.1
169.06139	191.4
169.12378	162.0
171.07953	148.0
171.11696	386.8
171.16391	11.0
172.1167	186.3
173.06105	39.6
173.13046	808.0
173.18077	16.0
175.11162	202.0
175.14771	1838.1
175.19984	19.7
175.43703	45.4
177.12964	145.0
177.16273	628.7
177.21289	23.1
177.98221	31.0
178.10854	47.8
179.06947	28.0
179.14029	242.0
179.17926	467.5
179.2417	10.1
181.09846	211.7
181.12166	305.0
181.16034	44.0
182.08868	35.3
183.11768	267.1
183.13637	299.1
183.17256	178.8
183.22072	26.1
184.07178	195.4
185.09331	151.8
185.13187	531.6
185.15268	221.4
186.13104	115.5
187.14656	988.5
187.34866	47.2
188.15112	113.4
189.12724	92.4
189.16177	633.2
189.20171	9.0
189.50987	47.7
191.08197	133.3
191.10121	150.5
191.14207	1138.2
191.17889	410.2
192.17738	48.1
193.11726	44.5
193.15735	205.0
193.19608	153.0
194.1087	55.9
195.11287	346.8
195.13765	343.7
197.06749	18.3
197.13188	268.1
197.15186	129.5
197.57088	10.5
197.74615	48.1
197.90321	22.2
199.11003	114.4
199.14706	786.8
200.15137	183.4
201.12752	538.1
201.16405	1133.7
201.71877	6.2
202.12967	58.8
202.16245	36.1
203.14224	301.3
203.18196	254.9
203.49287	13.7
203.98752	181.9
205.12384	63.0
205.15787	493.7
205.19304	355.0
205.24471	8.2
205.87286	42.1
206.19464	135.7
206.23201	10.2
207.13483	172.2
207.15472	96.2
207.20921	292.7
207.25732	10.0
207.98763	124.5
208.16988	171.3
209.13036	196.2
209.15126	179.4
209.19159	83.8
211.11018	104.1
211.14812	438.9
211.61714	65.6
212.1485	179.8
213.0802	14.4
213.12637	97.4
213.16411	979.2
213.25597	15.4
213.31874	11.0
213.38986	37.3
214.33853	81.5
215.14442	554.3
215.17671	1039.7
216.14697	41.4
216.18201	145.0
217.16	226.9
217.19672	271.0
219.13641	107.4
219.17624	206.7
219.20963	242.8
219.25122	26.2
220.14035	13.5
221.15045	321.7
221.18285	115.3
221.22081	119.8
223.14771	214.7
223.16711	270.1
223.2	154.5
225.12988	150.3
225.1588	224.9
226.16481	117.3
227.14149	122.7
227.1786	778.1
228.1823	141.0
229.15611	375.6
229.19554	463.2
229.29674	43.3
229.59477	34.6
229.63376	27.0
229.86844	6.2
230.16371	89.4
230.19588	123.9
231.10109	33.1
231.14076	250.9
231.17297	214.0
231.21072	811.3
231.74121	42.7
231.89232	58.1
231.91194	20.3
231.97949	24.1
232.0218	37.0
232.21181	310.8
233.15283	538.2
233.18988	83.8
233.22665	201.0
234.04216	25.0
235.13612	33.0
235.16962	372.6
235.20427	45.8
235.51245	6.6
236.11617	38.4
236.16705	67.9
237.16454	487.4
237.45308	45.1
239.18071	475.1
241.15608	216.5
241.19501	161.1
241.59607	87.0
243.13268	31.4
243.17171	146.2
243.21176	391.7
245.15013	52.3
245.19034	140.6
245.22246	238.4
247.16522	151.8
247.18478	97.7
247.24371	93.1
247.46935	40.7
249.1445	70.1
249.18282	309.5
249.22064	989.2
249.27211	14.2
249.48575	57.0
249.85352	7.1
249.8976	14.5
250.14995	86.2
250.74179	39.0
251.1671	112.5
251.19414	52.6
251.56046	28.0
253.1902	50.0
254.03198	25.3
255.16975	330.6
255.21159	1466.9
255.52515	8.1
255.69997	80.7
255.73035	31.1
256.17282	103.1
256.21176	243.5
256.44318	44.3
257.18344	286.5
257.2258	577.3
259.16965	70.3
259.20547	461.3
259.23535	174.0
259.4592	18.0
259.50406	15.5
260.1329	179.0
261.18527	191.9
261.21658	109.7
261.25903	716.5
261.80472	42.3
262.19998	20.3
262.46469	22.1
263.06787	36.1
263.19333	219.0
264.04291	32.9
264.16324	25.0
264.19962	234.6
265.20389	506.0
267.0614	124.8
267.20847	264.2
267.22995	161.0
267.27005	9.1
269.14551	56.8
269.18909	481.7
269.2251	1068.3
270.07434	89.0
270.22937	87.7
270.60587	8.2
271.16678	20.1
271.21735	112.7
271.24054	847.9
271.32715	6.1
271.86588	33.0
271.95761	24.0
272.24719	218.1
272.29034	12.1
273.11154	44.1
273.18158	91.2
273.22211	688.6
274.06638	29.1
275.09235	34.0
275.16156	13.6
275.22556	66.1
275.27551	43.5
276.02719	92.1
276.08493	75.0
276.20065	17.4
276.27618	66.1
277.18048	81.1
277.21381	254.3
277.36932	22.0
277.45749	32.8
277.47775	47.6
277.62738	76.3
278.06287	41.8
279.07468	31.8
279.20975	324.3
279.23203	737.2
279.27939	21.2
280.21448	24.0
280.23538	67.5
280.86685	31.8
280.89017	6.1
281.19064	218.2
281.22156	192.2
283.16223	77.6
283.2016	115.5
283.23706	588.3
283.29636	9.1
284.20453	24.0
284.24646	83.0
285.18286	164.2
285.22003	208.9
285.25955	413.0
287.19672	146.0
287.23792	678.1
287.87466	26.5
288.23514	8.4
289.18997	167.7
289.24103	82.2
290.21161	47.4
291.04581	42.8
291.16446	32.0
291.23215	1501.4
291.30405	6.2
291.66507	9.8
292.168	9.3
292.22913	54.8
293.12085	98.8
293.18564	247.3
293.22897	200.2
293.43066	5.2
294.21356	26.1
295.20453	120.0
295.24149	620.5
297.18387	217.2
297.21881	663.0
297.24954	353.4
297.56039	25.1
298.25204	81.6
298.36618	29.1
298.44287	17.5
298.509	18.6
298.9838	21.3
299.23651	826.8
299.26956	253.9
299.56735	19.1
299.68472	7.8
299.85037	19.7
301.18726	36.6
301.21179	382.6
301.25085	973.9
301.70181	15.2
303.22726	572.2
305.24463	920.6
305.31873	12.1
305.5437	17.5
306.46341	32.2
307.2041	363.4
307.23889	168.6
307.88159	24.2
308.24542	52.2
309.21628	150.7
309.25726	229.0
310.22983	13.2
311.23358	640.4
311.26987	320.3
311.33334	9.1
311.73273	18.9
312.24838	53.1
313.21338	108.9
313.24258	120.2
313.52621	43.9
313.78525	185.4
313.84802	6.0
314.29175	65.0
315.23077	301.0
315.26413	281.7
315.90289	20.1
316.23145	186.0
317.06091	16.1
317.17691	82.3
317.21164	179.3
317.2478	560.1
318.17557	52.2
318.24429	20.2
318.38052	7.0
319.18756	89.0
319.22559	290.5
319.26462	731.3
319.33597	18.8
320.15723	42.5
320.22617	24.2
320.25763	103.2
321.19724	40.2
321.21826	54.4
321.27017	67.0
322.33603	28.4
323.23404	151.4
323.62619	13.0
324.22089	65.0
325.03772	66.6
325.21558	1871.8
325.2522	666.1
325.32681	6.5
325.36945	8.1
325.43042	38.0
325.53708	29.0
325.65002	26.4
325.97641	22.4
326.21579	120.2
326.25177	78.8
326.40997	18.6
327.1705	93.0
327.1936	108.0
327.23114	1280.4
327.93469	25.4
328.24194	161.0
328.57404	48.1
329.24765	1053.1
329.28198	780.7
329.58408	13.4
331.15158	30.4
331.26068	446.0
331.29407	254.8
331.34525	128.8
331.63394	59.4
331.71536	68.0
333.17386	57.0
333.27753	323.0
333.84021	15.0
334.0372	36.0
334.27686	77.6
334.29926	101.5
335.22849	99.4
335.2673	121.0
336.27301	124.0
337.13965	38.1
337.24829	313.1
337.33121	10.2
339.26758	1116.5
340.22681	121.9
340.26691	216.9
341.24628	1131.2
341.95184	6.2
342.25131	193.5
343.22562	189.7
343.26334	1336.9
343.33401	18.1
344.26453	47.0
345.24161	447.6
345.2699	229.6
345.32959	7.2
346.21121	157.1
346.24365	57.3
347.18195	92.6
347.25925	108.2
347.29004	316.4
347.35568	6.1
348.25757	62.4
348.28326	34.2
349.14035	48.1
349.2504	609.1
349.31201	480.7
349.3678	9.1
349.62225	9.1
350.24585	65.4
351.2446	39.5
353.24667	282.0
353.31955	20.8
353.35056	12.0
353.48172	36.7
355.26196	85.0
355.28979	115.0
357.27951	1019.8
357.30609	460.0
357.39212	13.1
357.45786	15.0
358.30984	34.2
358.66541	40.3
358.73825	18.9
359.25177	14.4
359.29401	240.0
359.33273	101.5
359.67993	10.1
360.27124	27.0
361.14056	106.6
361.23392	193.7
361.30823	179.9
361.36676	29.7
361.90454	31.1
363.26224	432.0
363.32297	147.4
365.1813	40.8
365.26266	69.1
366.25482	77.6
367.0451	27.0
367.26825	581.8
367.33057	457.2
367.40619	106.3
368.10504	22.2
368.78589	25.1
369.16635	38.3
369.24686	30.1
369.28281	113.3
369.30936	130.2
371.25201	320.6
371.29346	405.1
371.50226	27.2
372.29419	67.1
373.27469	153.7
373.31421	24.3
375.04248	18.1
375.16492	44.1
375.25644	79.1
375.32742	141.2
376.19556	48.5
377.02029	33.3
377.26749	435.1
377.34033	279.4
378.23706	120.3
378.28552	183.4
378.34006	8.9
379.24472	191.2
379.28601	78.0
379.38846	16.5
380.30148	8.4
381.27698	617.2
381.38669	20.0
383.33121	24.4
385.17487	109.6
385.21637	8.8
385.27548	86.6
385.34494	1636.8
385.41763	25.2
385.68747	15.4
385.75986	45.2
385.86166	6.1
386.18716	124.9
386.34891	266.8
387.2804	6.6
387.32574	30.5
389.26324	291.9
389.33267	166.0
390.46579	40.5
391.28113	222.3
391.33099	206.3
393.25873	17.0
395.28711	228.5
395.33133	1469.9
395.40143	8.2
396.33038	146.9
399.28168	74.5
399.35437	34.5
400.32922	54.1
401.06161	13.8
401.1911	55.3
401.32382	31.8
401.34985	66.0
401.97116	83.4
402.33878	111.8
402.39551	11.0
403.1283	20.4
403.28516	392.4
403.35672	9406.2
403.49146	33.2
403.54031	40.0
403.59668	55.9
403.73941	139.8
403.84778	13.0
403.90503	16.0
403.94562	18.1
404.09885	69.4
404.23923	41.0
404.35806	952.4
404.44189	11.2
406.43784	6.2
409.34592	1194.2
409.4567	5.1
409.73203	36.5
409.81265	77.0
409.8732	9.1
410.08624	152.0
410.18292	8.1
410.34503	237.2
410.91776	88.7
411.00507	35.3
411.32071	266.8
411.3548	231.5
411.43503	9.2
412.3699	46.1
413.341	4815.8
413.43384	24.5
413.797	16.0
413.98801	16.2
414.34229	791.6
414.39951	78.0
414.67996	20.4
415.00522	20.5
415.2879	63.9
416.69681	96.2
417.29691	86.2
418.00986	8.3
418.04514	33.0
418.33707	13.6
419.28394	103.1
419.32993	1113.7
419.64651	9.0
419.93091	23.8
420.23636	74.9
420.33286	68.4
427.14639	70.0
427.35693	3141.1
428.32889	35.1
428.36337	42.4
429.33649	173.8
429.3703	443.0
429.8558	40.6
430.15509	29.9
431.24677	96.7
431.30643	49.1
431.35083	1606.7
431.45432	8.0
432.24203	14.4
432.35498	245.6
433.25644	123.1
433.2991	16.0
436.53195	12.1
437.34064	9332.5
437.46338	64.2
437.73953	10.0
437.78336	33.1
437.87579	17.9
438.03806	18.1
438.10373	17.2
438.16907	9.1
438.207	47.3
438.25223	26.2
438.28674	61.6
438.34512	1035.6
438.44611	63.5
438.62836	25.2
442.04538	86.5
445.36658	314.5
446.36041	74.5
447.33844	14.0
451.22989	144.0
453.51678	27.6
455.10596	39.9
455.22159	51.6
455.35193	5695.7
455.46646	6.2
455.79623	5.0
455.84341	38.0
455.93469	18.5
455.96231	51.9
456.00275	76.4
456.07513	93.1
456.11945	10.2
456.18503	30.0
456.27313	22.3
456.35074	527.1
456.42297	9.0
457.01657	20.9
457.06934	25.1
457.24033	24.3
459.19067	22.0
459.25259	48.6
459.33972	14.0
460.2793	10.1
466.91367	10.0
472.61896	36.3
473.15619	67.1
473.19556	130.5
473.25424	25.3
473.29172	117.8
473.36197	10924.4
473.52686	65.1
473.55365	29.0
473.655	33.2
473.72357	27.4
473.76138	14.5
473.97321	45.0
474.02023	56.2
474.08435	49.3
474.12463	47.1
474.15491	37.0
474.19327	14.4
474.30142	66.7
474.32925	85.0
474.36688	470.0
474.42963	22.6
474.61694	53.0
474.88699	27.2
474.97473	29.4
475.05109	18.5
475.71609	26.0
491.16364	260.1
491.24112	19.7
491.36868	9145.9
491.51892	52.8
491.5661	28.8
491.62341	23.2
491.80893	24.4
491.89291	26.3
491.9357	42.6
492.01151	71.9
492.10281	19.2
492.20364	94.6
492.30566	127.4
492.37082	794.0
492.47192	29.2
492.73438	27.0
492.75754	39.7
493.02777	33.0
493.05899	23.7
493.22852	30.2
494.6893	24.0
501.51401	12.0
506.82889	24.1
524.36676	57.4
536.00482	75.9
602.15668	21.0
632.28815	107.7
658.61627	30.0
666.13385	13.4
679.46771	24.7
687.4563	90.5
693.51593	31.0
734.37024	28.0
750.66669	21.0
803.20581	19.0
864.01093	19.0
895.71887	32.1
911.59839	15.6
965.65173	42.0
973.9798	6.4
1089.46643	16.0
1096.90564	15.1
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IES
PEPMASS=491.372491
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 56.062; sirius atomic difference: 4C, 8H; buddy atomic difference: 4C, 8H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IES
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IES
SCANS=2607
ADDUCT=[M+H]+
EXACTMASS=490.36519077691
FORMULA=N/A
SPLASH=splash10-00dl-4976400000-de4634fb74833631a694
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
31.31267	49.9
38.45094	38.1
38.96352	52.1
41.03899	683.8
41.06402	23.0
43.05464	1684.0
43.09143	5.1
43.26093	18.3
45.03217	91.5
53.03862	167.6
55.01727	202.8
55.04094	13.0
55.05405	997.0
55.09642	8.0
55.21009	16.6
55.39626	13.2
55.56096	19.8
56.05561	13.1
57.03357	56.0
57.0699	898.5
58.07059	10.3
60.07996	76.0
67.05434	2314.1
67.08537	32.4
67.15663	39.8
69.06959	2665.6
69.18848	25.4
69.23391	92.9
69.28448	8.0
69.39165	24.2
69.40916	38.3
69.54548	42.1
69.88205	40.1
70.0712	23.9
71.04948	712.0
71.08499	1196.7
71.12301	9.0
71.22745	12.0
72.04318	61.6
73.06414	133.7
76.41792	36.1
77.03762	291.1
78.64626	99.9
79.05377	1235.1
79.09728	11.2
79.60888	39.4
81.06944	3865.9
81.26202	13.1
81.37685	56.1
81.4049	152.3
81.43452	6.0
81.47846	8.0
82.25565	41.4
83.04849	122.7
83.08501	2107.6
83.11895	24.0
85.02714	183.4
85.06452	901.7
85.10051	987.0
85.19849	56.5
85.23425	9.0
87.04349	587.5
87.38264	23.1
87.952	22.4
91.05361	477.6
93.06942	1438.8
93.11018	11.2
93.19427	7.0
93.48563	17.2
93.67747	27.5
94.07227	122.4
95.04906	135.8
95.08477	2796.6
95.13119	15.0
96.08425	103.8
96.87704	19.6
97.00731	23.3
97.06496	693.1
97.10135	992.9
97.14642	5.2
99.04393	2494.6
99.08034	1830.1
99.16877	16.0
99.22775	6.2
99.3316	18.4
99.39742	35.0
99.4911	21.0
100.04924	96.5
100.08301	95.9
100.10553	9.3
101.09531	81.9
103.05172	68.3
103.56607	9.0
104.10477	201.1
105.05066	11.0
105.06985	646.0
105.10413	11.0
107.05006	189.0
107.08566	2417.8
107.13548	35.8
107.41866	25.4
107.61147	46.5
107.70636	11.5
108.08866	137.6
109.06526	700.9
109.10059	2165.2
109.35264	40.4
109.57874	11.1
110.35645	16.2
111.04026	52.7
111.07708	121.3
111.11644	722.8
111.15699	12.1
112.08224	105.9
112.10545	7.1
112.51402	7.0
113.05745	187.0
113.09749	163.1
113.41216	13.0
114.06349	257.7
114.10249	21.3
115.03957	971.1
115.07389	370.0
115.11944	39.3
115.44216	66.5
117.05273	549.8
117.06812	828.5
117.17736	16.5
117.53379	58.0
117.6099	28.9
118.074	234.2
119.08422	1189.7
119.13779	12.0
121.06415	748.0
121.10069	1592.1
121.14844	29.5
123.07987	849.9
123.11604	2032.0
123.18476	30.6
123.76395	81.4
124.11221	133.5
125.05936	726.4
125.09546	444.8
125.13354	58.2
125.44416	60.0
125.4714	28.3
126.06422	28.0
127.07488	577.6
127.11295	233.2
127.60502	17.7
128.00444	31.1
129.06909	713.7
129.12553	41.5
130.04797	73.7
131.08546	735.8
131.14743	10.0
133.06569	209.2
133.10094	1424.1
134.10408	91.8
134.56239	27.3
135.07942	1205.4
135.11615	788.4
135.16161	12.7
135.22484	31.1
135.41934	46.2
135.46022	34.0
135.93631	45.3
136.02135	10.5
136.11197	86.0
137.09619	584.1
137.13217	858.2
137.45407	23.2
138.09946	179.1
138.13132	133.8
138.17673	8.1
139.07277	327.8
139.11134	691.1
139.15948	6.1
141.06934	193.2
141.08815	326.6
141.13156	50.0
141.31328	13.1
142.37355	27.1
143.06921	469.5
143.08363	546.7
143.12143	14.0
143.32953	37.0
144.08397	45.1
144.21768	17.3
145.10031	1067.8
145.74699	28.0
146.10489	319.8
147.07964	1140.0
147.11464	870.2
147.16429	16.0
147.26988	30.2
147.3304	9.0
147.502	41.2
147.69063	29.6
147.77664	6.0
148.12225	112.5
149.09633	1220.2
149.13023	908.7
149.17267	12.0
149.53198	11.1
151.07422	519.0
151.11073	723.7
151.14694	186.8
152.15292	64.9
153.09233	1191.2
155.10635	201.8
155.41895	24.5
156.10074	153.0
157.10342	60.4
157.69025	29.2
159.08032	55.5
159.11774	433.4
159.16103	5.0
161.06096	12.8
161.09525	753.9
161.13083	1355.0
161.17665	16.0
161.46817	28.5
163.07312	162.1
163.11369	359.0
163.14737	2566.2
163.59213	53.8
163.62909	11.2
165.09061	1375.9
165.12242	252.9
165.16383	236.9
165.22389	8.0
165.51012	29.2
165.5621	10.2
165.83679	44.1
166.02487	53.9
166.06006	25.4
166.09471	1214.6
166.15567	16.0
166.28036	15.0
167.08537	147.5
167.10611	1333.3
167.43951	69.6
167.9437	24.2
169.12218	375.3
171.07826	91.6
171.11633	326.0
171.17233	50.0
171.50885	6.0
173.09464	386.8
173.13141	977.0
174.98328	19.1
175.07129	34.0
175.11255	294.0
175.14676	1892.2
175.41472	22.8
175.60945	20.4
177.08765	239.0
177.12653	643.0
177.16405	808.8
177.2122	18.0
177.62909	13.1
177.87946	20.0
178.17116	28.4
178.23677	18.0
179.07199	166.0
179.10657	447.0
179.14218	358.4
179.17844	358.6
179.39468	16.2
179.59544	50.2
181.09985	115.5
181.12206	767.1
181.32756	18.9
181.36565	31.0
181.58125	45.0
181.99875	66.9
183.04636	121.0
183.11465	403.9
183.2953	20.1
184.07167	1178.7
185.09624	411.3
185.1297	506.5
185.54889	39.3
187.11011	389.0
187.14758	1531.7
187.19992	16.8
187.25966	61.5
187.31781	177.1
187.37646	13.0
189.12399	173.6
189.16344	1581.0
189.57256	32.6
190.12924	81.7
191.10306	10.0
191.14455	144.8
191.17918	1091.8
191.63824	37.8
192.17738	93.0
192.95355	16.0
193.12035	232.7
193.15875	91.5
193.19655	453.9
193.24834	16.0
193.38478	49.1
194.09976	126.5
195.11674	309.0
195.13503	477.6
196.11621	28.0
196.99155	38.2
197.13293	288.0
197.18872	19.1
198.43594	24.0
199.10939	86.3
199.14798	935.4
199.92311	37.2
200.07561	37.0
200.11493	7.0
200.14804	175.1
201.1255	158.4
201.16211	943.7
201.22298	6.0
202.16173	37.2
203.10521	106.5
203.14256	164.4
203.17934	231.1
203.48405	18.6
204.17937	35.5
204.38434	18.5
205.11917	480.0
205.15852	1944.5
205.35883	54.7
205.44609	17.1
205.51126	36.8
205.77235	49.0
205.81557	53.2
205.97073	23.2
206.12589	28.4
206.16077	192.1
207.12943	124.2
207.17433	989.9
207.21245	252.9
208.13992	49.5
208.17828	123.3
209.13284	390.9
209.14987	217.1
209.18652	305.5
209.26898	7.2
209.60164	21.0
209.89877	19.2
211.10767	390.1
211.14532	226.6
211.71092	6.0
212.98795	21.1
213.12549	35.9
213.1633	248.2
213.26724	11.4
213.76007	10.1
215.14236	672.8
215.1808	552.7
215.24219	6.0
215.41568	21.2
216.1815	174.2
216.53491	43.0
216.71463	54.4
217.12054	117.1
217.15898	1985.9
217.19284	288.2
218.13075	126.3
218.16023	196.0
218.19109	32.1
219.1124	111.2
219.1362	329.8
219.1757	825.3
219.23189	9.8
219.50793	9.1
219.60298	14.1
219.66769	18.1
220.04506	11.8
220.18056	35.0
221.15126	336.8
221.18468	116.3
221.2278	100.1
222.06575	43.2
222.60132	37.0
223.0619	25.9
223.16815	4792.8
223.46712	10.0
223.6483	30.1
223.72711	12.1
224.16325	148.5
224.67566	128.6
225.13106	373.9
225.16414	330.8
226.13153	84.1
227.10939	176.0
227.1422	552.3
227.17923	654.0
227.29388	18.0
227.63512	77.1
229.12206	43.0
229.157	580.8
229.19113	707.0
229.25182	12.1
229.84377	16.2
230.15817	80.7
230.20181	111.2
231.13742	509.9
231.17448	410.0
231.21031	382.8
231.26025	7.2
231.46492	19.0
231.65202	28.7
232.1738	70.8
232.21582	34.4
232.41849	26.1
233.1526	291.3
233.18221	166.1
233.2271	236.1
234.93292	23.0
235.14279	139.7
235.16823	2592.2
235.7011	15.4
236.16609	105.1
236.20399	98.7
236.25668	28.6
236.30397	14.1
237.12381	78.0
237.18286	1853.1
237.24452	32.7
237.64847	32.3
237.74606	40.3
237.9756	22.4
238.1825	107.5
238.37274	16.1
239.13979	768.3
239.17365	275.2
240.09236	53.5
240.14377	56.6
240.1841	133.5
241.1545	385.7
241.19746	160.5
243.1346	325.2
243.17319	730.3
243.20421	234.8
243.25797	7.1
243.75618	46.1
244.1528	54.0
244.16869	33.0
244.25653	28.9
245.15204	266.2
245.18614	550.0
245.22218	167.0
246.19116	207.0
247.1291	244.1
247.16656	98.1
247.20793	141.7
247.24213	492.8
249.18376	1429.7
249.24286	26.0
249.51195	37.3
249.6604	64.1
249.68457	63.3
250.11569	5.3
250.16942	80.1
250.83276	59.1
251.19748	964.7
251.25117	33.1
251.28111	8.8
251.92912	17.1
252.20737	163.5
253.17691	243.3
253.24059	6.3
255.13695	211.3
255.17415	199.8
255.20555	238.8
255.7196	21.4
256.21973	20.2
257.15244	334.9
257.18805	1379.4
257.21994	277.1
257.27829	15.0
258.19833	48.7
259.16885	239.9
259.20276	467.2
259.24081	346.1
260.04184	179.0
260.35532	18.1
261.14633	286.8
261.18427	1165.1
262.18796	32.2
263.16544	209.7
263.19797	1143.0
264.16861	241.1
265.14731	51.9
265.20868	385.3
265.45853	17.7
265.53229	53.4
267.16971	156.5
267.20358	245.7
267.74854	27.4
269.18713	390.8
270.1875	38.1
271.12732	142.3
271.16754	214.5
271.202	94.8
271.65854	30.3
273.18317	466.2
273.25998	246.6
273.32327	13.1
274.18088	31.4
274.42923	39.6
275.1749	298.2
275.1973	517.5
275.87036	28.4
277.21503	1990.6
277.28156	30.0
277.46683	26.3
277.8205	20.0
277.86121	57.4
278.17978	11.0
278.20877	18.1
279.15878	145.7
279.20978	101.0
279.23236	168.1
281.18994	80.6
281.22522	300.8
281.64828	41.5
282.91525	9.0
283.1994	253.5
283.23648	314.9
283.29355	11.3
285.1828	75.3
285.2225	178.2
285.25467	156.5
285.29504	11.0
286.26309	65.0
287.16193	195.0
287.19836	275.9
287.22845	85.4
287.26956	312.1
287.33588	15.4
288.11551	39.0
289.19174	122.5
289.21744	441.8
291.1539	103.1
291.19675	143.0
291.23004	615.9
291.34122	13.2
292.10947	28.2
293.22638	199.0
293.40445	14.4
293.52747	13.2
295.20139	255.0
295.24329	474.1
295.30817	18.1
296.24008	10.2
297.17645	104.5
297.2243	328.3
297.2554	543.2
297.63727	35.3
298.16345	34.5
298.25562	25.1
299.19836	118.7
299.23895	361.5
299.26614	151.1
299.60846	9.2
300.22876	33.5
301.01224	149.8
301.17554	84.0
301.21173	284.7
301.25449	147.2
301.27972	97.7
302.20245	37.1
303.2261	68.1
303.26248	32.2
304.23715	56.8
304.26791	145.0
305.13812	240.8
305.24036	397.0
305.28058	80.3
306.12735	127.6
306.22852	127.7
307.19931	312.3
307.24734	94.6
307.41074	15.1
308.20468	24.0
308.25418	51.1
309.2211	476.9
309.28015	15.0
310.21729	136.9
310.25858	125.1
310.32373	5.5
310.74966	22.7
311.16159	34.0
311.20111	102.5
311.23636	293.3
312.24771	67.4
312.27249	161.0
313.21692	589.6
313.24805	500.5
313.29156	114.1
314.22308	45.9
314.25574	162.2
315.22809	838.4
315.26279	567.5
315.31094	21.5
315.43219	13.0
316.27353	55.0
317.24844	1355.6
317.67175	13.4
318.24515	59.0
318.90018	16.4
319.24896	292.4
321.22278	451.8
321.26886	111.2
321.53897	21.0
321.59515	40.0
321.73178	34.1
323.23575	588.8
323.26917	363.1
323.31863	21.0
323.35092	5.2
323.53772	36.4
323.79376	44.0
324.37369	19.0
325.2157	1034.7
325.24902	558.9
325.28088	177.3
325.34778	6.0
326.22043	42.1
326.25201	133.0
327.18549	100.2
327.23117	693.1
327.25974	217.4
327.34497	44.6
327.79938	33.8
327.99072	7.8
328.35165	23.6
329.20654	159.4
329.24731	208.4
329.28323	433.2
331.0896	185.2
331.26038	630.9
331.29572	254.2
331.84695	16.0
332.26636	159.1
332.65198	25.2
333.23325	303.7
333.28046	996.4
333.62335	13.6
333.9826	20.7
334.07422	28.1
334.19089	24.2
334.27997	63.0
334.53201	30.2
335.2388	206.0
335.27231	219.2
335.51862	18.3
337.1705	17.0
337.25229	628.4
337.96912	14.0
337.99469	17.2
338.25269	62.7
338.97357	24.1
339.22955	405.2
339.26694	630.6
339.51431	25.5
339.60657	36.7
339.83185	18.2
339.92181	43.1
340.03082	33.6
340.2355	115.7
340.267	69.6
340.33215	80.0
340.96451	10.6
341.18735	197.7
341.2464	3453.2
341.34012	36.3
341.4559	26.1
342.02161	22.2
342.07953	24.2
342.13098	16.1
342.24506	173.4
342.36258	23.2
342.43979	27.4
342.53613	24.4
342.65881	34.4
343.18985	182.8
343.22406	334.4
343.2601	620.7
343.33224	11.0
345.15359	72.5
345.25867	322.9
345.67181	36.7
346.6748	43.0
347.03732	68.5
347.25348	159.9
347.29343	1678.6
347.38187	6.2
347.41299	33.3
347.439	24.0
347.5166	7.1
347.85919	29.8
348.29431	332.5
348.74289	21.0
349.08707	27.4
349.24646	188.8
349.30301	174.0
349.76974	15.0
350.08228	32.6
350.29254	117.1
351.20609	100.7
351.25684	183.6
353.24466	509.2
353.6449	24.7
355.26126	1087.1
356.27289	64.1
357.23734	196.3
357.27835	2282.6
357.49997	16.4
357.60461	36.7
359.25674	1408.0
359.28799	551.1
359.32135	405.3
359.51425	43.0
359.61646	12.2
360.26279	320.4
361.23718	431.8
361.27042	167.0
361.31003	564.5
362.24237	155.2
363.17743	25.6
363.25522	348.6
363.32269	71.2
364.37698	41.7
365.2659	269.8
365.31873	94.3
367.25388	280.4
367.92953	33.1
367.97046	24.9
368.10715	9.6
369.27283	203.0
369.34668	50.8
371.26059	235.0
373.26837	448.3
373.30893	139.2
374.26974	52.8
374.62918	8.7
375.16299	32.0
375.2034	43.0
375.24731	337.6
375.32376	4288.4
375.46616	47.1
375.60071	21.2
375.65012	33.8
375.69543	20.8
376.12756	36.0
376.20145	43.5
376.24939	240.2
376.33029	170.3
376.90958	22.0
377.05811	14.1
377.15265	40.0
377.19238	104.5
377.26834	2764.0
377.33722	91.6
377.45477	38.1
377.62491	87.6
377.68622	69.0
377.72711	6.2
377.8031	42.3
377.86887	8.0
378.13382	115.5
378.26996	176.6
378.40311	14.0
378.44897	25.1
381.06628	24.1
381.28159	74.2
385.2731	166.0
385.31683	17.8
386.27573	18.9
387.32883	13.6
388.33011	81.4
389.26819	73.3
389.33713	173.4
389.84869	23.0
390.34369	92.4
391.28333	1128.1
391.32901	361.7
391.58469	24.7
391.6412	18.0
391.93985	36.9
392.27759	91.6
393.00427	28.0
393.30774	30.0
395.26184	23.1
395.28259	23.3
395.32971	171.8
396.33923	22.7
397.3179	8.0
398.27734	35.0
398.66379	21.4
401.31613	477.0
402.31903	87.5
403.27707	367.1
404.2894	66.1
406.31534	62.3
409.34476	235.5
411.32724	126.8
412.31876	22.7
412.44208	14.1
413.25201	78.6
413.34128	820.6
413.66833	27.1
413.75565	11.4
414.34573	122.6
414.54572	24.1
417.30042	103.1
418.21451	43.1
419.28574	131.5
419.32681	649.3
421.24738	54.6
421.68506	7.0
423.28674	82.5
425.33487	19.0
426.26086	11.0
427.35391	808.5
427.81329	28.6
428.35965	46.0
429.25842	16.4
429.29306	14.6
429.32819	208.3
429.37064	105.2
430.38675	171.6
430.46387	7.2
431.11481	160.4
431.31244	100.2
431.35129	332.0
431.37711	301.2
432.3468	9.4
432.37903	25.6
437.25302	25.3
437.34134	3857.5
437.39777	136.0
437.60004	28.1
437.83911	87.6
437.93475	12.2
438.29141	38.1
438.33682	266.3
438.3732	182.8
438.43701	16.4
438.56818	8.3
438.77933	15.0
439.46271	6.1
441.32617	93.4
441.3696	133.1
441.80759	24.0
445.36316	21.1
445.39667	144.1
445.8591	15.5
446.19684	49.0
447.33704	233.1
455.25677	108.9
455.3494	4324.6
455.47821	15.0
455.61554	52.0
455.67142	15.3
455.77512	13.0
455.81015	8.6
455.93991	18.1
456.07214	23.3
456.14651	52.2
456.30966	60.0
456.35135	319.7
456.56989	35.0
456.77649	15.1
459.25912	77.5
459.33823	19.0
459.38467	26.2
463.37378	95.8
464.2243	26.1
464.38287	35.0
470.65387	15.0
472.34354	21.2
473.27423	144.5
473.3624	10562.3
473.57806	13.1
473.66132	13.1
473.74905	50.3
473.84241	39.3
473.90164	7.4
473.92624	14.3
473.99438	23.0
474.02466	8.1
474.07767	24.0
474.1167	16.0
474.15936	12.8
474.36441	689.8
474.55463	50.3
475.12659	140.4
476.1637	76.6
479.32486	143.0
479.37753	12.0
479.54861	14.0
488.29654	15.5
488.93176	44.2
491.2269	45.1
491.36758	6653.1
491.49847	21.6
491.79745	160.7
491.84482	67.4
491.905	66.1
491.96121	69.3
492.02255	34.2
492.04599	26.0
492.09045	80.2
492.17172	34.0
492.20911	92.2
492.29907	56.4
492.34131	393.8
492.3739	341.4
492.99573	22.0
505.09073	32.9
505.12589	5.5
506.37311	26.7
524.36926	71.6
531.78925	122.9
534.38074	49.0
571.45331	110.7
580.28882	60.1
602.30084	82.0
610.51245	17.1
621.60657	10.1
694.42041	51.1
717.74347	23.0
754.71875	127.4
785.50677	53.7
797.53241	22.2
797.56604	9.0
799.54431	90.0
800.5249	32.2
800.56427	30.1
887.09644	17.6
907.22302	37.0
907.34833	32.3
1046.34875	64.3
1093.65613	11.4
1104.50647	33.6
1182.64014	24.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IET
PEPMASS=491.372245
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 56.0617; sirius atomic difference: 4C, 8H; buddy atomic difference: 4C, 8H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IET
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IET
SCANS=2608
ADDUCT=[M+H]+
EXACTMASS=490.364945094993
FORMULA=N/A
SPLASH=splash10-00di-4897400000-f602b683e1f73fdfdc3e
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
43.01821	156.0
43.05477	1003.4
43.1264	6.2
46.06846	13.2
53.06562	18.0
55.01757	88.5
55.05437	593.7
55.07678	16.1
55.25519	18.0
55.36352	11.8
56.05092	71.4
56.0721	5.3
57.03228	261.6
57.07112	585.1
65.03793	134.3
67.0546	943.5
67.09966	15.1
67.46242	17.1
67.55489	42.0
69.03364	41.1
69.07017	1504.5
69.1085	11.0
69.13816	74.1
69.20226	24.4
69.27448	95.8
69.33418	5.1
69.47299	7.0
71.04897	900.1
71.08546	862.0
71.12351	8.0
71.23464	71.3
71.44224	102.8
71.4847	14.0
72.09035	51.6
73.064	114.1
73.90106	18.2
74.09551	43.0
75.08663	19.0
77.03984	48.7
79.05345	824.8
79.10152	26.0
80.05732	62.4
81.07024	2937.1
81.10513	59.2
81.33898	19.6
81.61152	57.1
83.05017	88.6
83.0853	924.8
85.02636	127.0
85.06559	235.7
85.10025	36.6
87.04375	354.7
89.02267	51.0
91.05456	470.7
93.06966	1622.4
93.30904	13.0
95.04704	53.2
95.05851	5.5
95.08501	1411.7
95.1294	9.1
95.2477	98.0
96.08958	87.9
97.06367	504.6
97.10138	692.3
97.21476	30.6
97.23435	63.8
98.0662	251.9
98.12815	6.0
99.04478	1324.5
99.08019	1870.4
99.17634	17.5
99.4259	36.0
99.44662	46.1
99.78329	34.0
99.98701	95.7
101.05868	237.9
104.10686	335.3
104.14118	12.1
105.06907	186.1
105.31912	8.4
106.07346	83.3
107.04598	27.1
107.08495	1302.4
107.12168	20.0
107.15773	55.0
107.24036	38.0
109.02814	108.5
109.06289	138.2
109.10139	778.4
109.14671	17.2
111.07961	153.9
111.1171	213.9
111.47318	19.0
113.06023	328.5
113.09743	487.3
113.33136	22.1
115.04085	48.3
115.0554	44.5
115.07339	253.8
117.05373	260.0
117.06692	261.1
118.07177	160.4
118.11583	5.2
119.08355	809.1
119.14603	5.1
120.56184	203.6
120.59848	10.2
121.06226	154.9
121.10113	1115.7
121.1517	10.4
121.33498	32.1
123.07932	288.7
123.11691	767.7
123.15737	9.1
123.18778	42.2
123.20369	15.1
123.30021	25.0
123.58999	11.1
125.05952	620.8
125.09576	143.5
125.13106	195.8
125.32999	17.8
127.07556	1050.1
128.26535	32.5
129.06857	289.8
129.08937	175.0
130.26552	5.0
131.0863	610.1
131.20787	107.0
131.29562	17.2
133.0645	218.0
133.10147	1810.1
135.08095	639.7
135.11668	557.4
135.30249	29.1
135.54659	35.0
135.60631	51.9
136.12195	109.5
136.14627	7.0
137.09666	501.0
137.13138	850.7
137.20621	5.1
137.4222	20.3
138.49411	28.9
139.05719	226.3
139.07602	285.2
139.11055	403.4
139.1452	12.2
141.06589	37.0
141.08887	210.8
141.12755	122.8
142.13437	16.0
143.08072	171.0
143.10275	61.5
143.21379	11.4
145.05971	36.2
145.09967	834.0
145.42371	33.4
145.62927	6.1
147.07944	915.6
147.11656	659.3
147.3634	11.0
148.08617	5.0
149.0611	28.0
149.09654	1228.7
149.13336	388.2
150.009	23.2
150.09181	148.9
151.07591	178.2
151.11162	151.8
151.14879	41.1
151.52097	8.0
153.09128	419.8
153.12604	103.1
153.78535	22.6
154.08617	44.6
155.0831	98.5
155.10623	401.2
157.10301	517.4
157.14673	7.6
159.11688	363.1
159.25856	58.2
161.09615	435.9
161.13161	906.0
161.18182	13.0
161.47882	14.0
162.10094	132.9
163.07074	59.2
163.11009	395.2
163.14793	1799.9
163.20586	16.0
163.38361	16.2
163.64577	51.2
165.09117	681.6
165.12289	144.0
165.16606	306.6
165.35396	27.3
165.90042	52.7
167.10768	438.1
168.10258	26.3
169.10172	337.3
169.53462	26.5
170.12482	123.3
171.11736	659.6
171.15497	11.0
173.09665	369.5
173.13306	345.9
173.55949	19.5
174.07906	13.1
174.13821	137.3
174.17509	13.6
175.11073	572.4
175.14754	869.9
175.19865	19.4
175.36041	40.1
175.44905	44.1
176.1481	107.6
176.99458	71.6
177.12637	172.1
177.16518	625.2
177.64384	35.0
178.16817	46.1
179.10197	252.6
179.1404	302.4
179.17824	267.3
179.22791	20.3
179.30363	36.7
181.09973	64.1
181.12289	563.0
181.15588	205.2
182.16141	192.1
183.13512	220.2
183.18587	8.4
184.06941	26.0
185.09537	161.1
185.12895	413.6
186.12819	36.2
187.07431	216.5
187.11215	438.8
187.14841	942.7
187.20702	6.4
187.43733	50.7
188.14905	37.9
189.13322	34.0
189.16373	759.4
189.93527	129.1
191.08368	92.1
191.10387	95.0
191.14154	302.2
191.18024	616.8
191.28668	19.2
191.54214	60.6
192.11198	69.7
192.18079	20.0
192.62617	19.7
193.12225	1001.6
193.19019	61.3
193.34636	59.8
193.96541	54.3
195.13568	125.3
195.20419	31.9
195.9221	27.0
197.13576	215.6
199.11456	95.0
199.14915	677.5
199.20036	11.3
199.56525	48.5
199.92499	48.3
201.03912	80.0
201.12573	366.3
201.16145	795.2
201.53589	56.8
201.98164	17.7
202.16772	123.0
203.14185	495.8
203.17659	276.6
203.3278	20.7
203.99193	133.2
205.0244	7.3
205.12402	90.3
205.15945	1310.9
205.19035	497.0
205.36864	19.6
205.7583	18.1
206.16408	55.5
207.13452	252.6
207.17714	538.6
207.20863	193.5
207.33847	20.2
207.59291	39.3
207.62381	28.2
208.11951	71.0
209.1308	205.8
209.15228	190.5
209.19244	158.4
210.13762	116.5
211.09547	46.3
211.15083	104.1
213.12744	154.3
213.16486	245.5
213.20721	15.0
213.41505	11.4
213.47131	14.0
213.68987	16.2
214.12822	111.7
214.15781	25.0
215.14459	199.2
215.17903	372.9
215.22598	13.3
215.47198	15.8
215.51877	52.0
215.64641	26.1
216.14819	55.9
217.06331	21.6
217.10522	101.3
217.12184	123.6
217.15749	2220.0
217.1916	393.3
217.37595	17.1
217.75554	5.2
217.82736	16.1
218.01218	8.0
218.15839	112.7
219.11411	150.7
219.13702	226.1
219.17299	1306.3
219.21112	280.1
220.21582	121.3
221.13222	125.6
221.1524	249.9
221.18921	134.4
221.33762	49.6
222.13493	61.0
223.16866	3404.2
223.24983	20.0
223.33359	33.2
223.37976	28.0
223.40054	45.1
223.6293	36.0
223.91222	49.8
224.17133	83.6
225.12721	316.8
225.1819	8.2
225.22177	145.3
227.03949	89.5
227.14445	345.7
227.17509	337.4
227.31827	42.4
228.16089	30.3
229.12257	171.9
229.15543	127.9
229.19316	431.7
229.30322	41.0
230.1201	35.6
230.97469	51.6
231.03801	21.9
231.13707	273.5
231.17203	437.9
231.2075	114.1
231.71494	47.1
232.01701	67.9
232.17781	54.1
233.15172	393.2
233.19064	164.6
233.22516	251.8
233.258	56.1
233.99872	106.8
234.15108	39.1
235.16888	1554.2
235.2045	240.0
235.31261	12.3
235.73952	22.1
235.76622	15.1
235.85138	26.2
236.22949	17.0
237.18329	2091.8
237.44812	25.5
237.55304	49.0
238.18733	201.6
239.13843	162.4
239.15291	138.0
239.17937	431.0
239.5188	17.1
241.15732	437.4
241.19286	444.1
242.19542	52.1
243.13824	182.4
243.17413	584.2
243.20757	325.3
244.17641	29.1
244.21024	93.1
244.99298	16.5
245.05695	100.4
245.13733	82.6
245.15736	153.8
245.18642	387.9
245.22891	249.5
245.29581	5.0
245.54097	37.1
246.00571	37.1
246.03529	91.4
246.07524	10.2
246.61398	107.9
247.16916	484.9
247.2394	89.6
247.71455	30.5
247.95152	26.0
249.18167	620.7
249.21252	133.2
249.92627	18.2
250.02557	25.7
250.15366	73.9
250.18417	35.1
251.13779	408.5
251.17548	443.5
251.2005	464.0
251.2569	12.6
251.45277	90.9
251.49449	27.0
252.15419	99.9
253.16006	333.8
253.19176	184.0
253.2845	9.1
254.18207	30.3
255.14102	90.6
255.17702	166.6
255.21352	298.7
255.27527	14.0
257.14896	302.3
257.18948	149.8
257.22656	49.6
258.2226	162.5
258.6582	139.7
259.14023	6.1
259.16943	108.3
259.20789	390.0
259.24182	142.2
259.30261	7.0
259.65054	18.0
260.16742	96.6
261.14771	129.1
261.18173	284.7
261.2316	111.3
261.25647	92.7
261.80148	22.4
263.07471	87.2
263.10172	87.1
263.2001	1043.0
263.26553	14.0
263.38428	13.6
264.91602	52.5
265.06857	17.3
265.15405	141.7
265.19571	279.3
265.23898	52.1
265.45926	31.3
265.54672	125.1
266.20258	86.1
267.17523	230.0
267.20319	215.2
269.16074	18.0
269.18893	225.6
269.22153	192.2
270.18881	56.5
271.16647	278.1
271.20193	348.0
271.23871	154.1
271.29752	6.3
272.20462	142.4
273.11826	102.5
273.15204	40.1
273.21997	108.2
273.26163	9.0
275.06717	45.2
275.16223	244.0
275.20184	500.0
275.49048	24.7
275.74081	14.3
276.09125	147.0
277.18442	110.0
277.21289	828.4
277.29391	27.1
277.41672	37.8
278.16934	22.2
278.21869	99.4
278.26797	19.1
279.14886	128.4
279.17444	58.3
279.22025	69.5
280.11014	21.4
280.23233	39.3
281.1864	132.0
281.22144	56.1
282.22751	186.4
283.16827	36.6
283.20859	206.9
283.23926	71.9
284.99677	42.3
285.18323	249.5
285.22437	76.2
285.26141	87.1
287.12595	23.0
287.16379	42.0
287.19672	88.0
287.24014	109.8
287.2739	222.1
287.34061	5.2
289.21448	138.7
290.92764	27.2
291.12323	83.0
291.22632	451.9
291.40805	28.0
293.18634	75.0
293.62952	34.1
294.17578	152.5
294.21494	13.1
295.1481	13.3
295.2052	92.7
295.23184	180.1
297.21637	18.9
297.25452	301.3
297.38687	49.2
298.22812	12.9
299.19373	18.8
299.23541	611.1
301.17108	111.0
301.20761	110.7
301.24954	96.0
302.09738	93.0
303.09924	27.1
303.23654	166.7
304.23419	92.0
304.33621	18.3
305.24918	529.7
305.31223	24.3
306.09802	9.6
306.19357	162.8
307.20114	153.2
307.26434	197.7
307.56512	35.3
308.20007	101.0
309.22318	172.6
309.2482	92.0
309.32443	27.6
310.02798	14.2
310.26434	161.1
310.73456	9.8
310.89197	20.5
311.19531	75.5
311.23688	113.2
311.26605	154.1
311.32745	12.0
313.16342	52.6
313.21619	187.3
313.24933	608.6
313.28036	289.6
313.62653	32.1
314.28848	26.6
315.2323	163.3
315.26349	439.6
315.54477	9.0
316.10379	119.7
317.24579	1083.0
317.36981	44.0
318.2265	48.0
319.18152	124.3
319.26459	40.6
320.22934	68.4
321.14468	116.0
321.26282	96.1
322.14554	51.3
322.20853	51.3
322.53882	27.2
323.23663	350.8
323.271	241.1
323.42004	16.2
325.09827	8.0
325.21371	367.9
325.24463	246.4
325.99051	96.2
327.22974	819.7
327.26505	437.0
327.30356	106.0
327.38464	12.0
327.81927	25.2
328.2356	91.2
328.26459	55.2
329.20081	70.5
329.24976	650.2
329.2843	461.2
329.54327	7.6
329.64749	18.6
330.13379	21.1
330.16498	51.1
330.21036	73.9
330.25089	72.9
331.26273	311.3
332.1814	45.7
332.22845	60.0
332.26013	32.0
333.24005	214.1
333.27863	661.5
333.60544	6.0
333.83795	60.4
333.97394	30.1
334.27682	244.9
334.33627	18.0
335.0304	175.1
335.13788	13.3
335.22968	395.5
335.26834	122.8
335.95935	54.1
336.24158	144.3
337.08871	171.6
337.15881	110.3
337.25122	456.9
337.29678	113.7
337.59421	30.2
338.20071	43.4
338.34766	66.1
339.19418	122.5
339.22614	239.4
339.26828	1174.2
339.35928	9.0
340.23654	55.2
340.26486	50.4
341.24777	1586.1
341.31238	110.4
341.43182	65.1
341.51553	22.0
342.01663	42.5
342.20251	53.4
342.24847	53.5
342.5256	39.8
343.07874	55.3
343.12369	40.2
343.22379	159.2
343.26096	192.8
343.29803	16.0
344.26559	90.1
345.27777	369.4
345.93155	18.0
346.08966	76.2
346.37042	27.4
347.24475	67.5
347.29718	880.9
347.66486	26.1
347.88016	14.1
348.29156	87.4
349.23849	390.6
350.25262	22.0
350.30493	48.6
351.24982	53.0
351.29541	140.1
351.45117	10.0
352.26904	16.5
353.24872	266.5
353.27307	232.1
354.28046	43.0
355.16245	48.4
355.26324	719.5
355.32944	62.2
356.26703	222.7
357.24194	199.3
357.27737	1606.5
357.8692	31.1
358.26794	19.4
359.25516	912.1
359.28989	478.5
359.9454	42.5
361.1806	108.5
361.23816	267.2
361.30368	172.4
361.84717	40.4
362.31268	191.0
363.15158	88.0
363.26007	141.6
363.30252	153.9
363.3486	10.6
364.25235	13.2
366.4859	39.8
366.80429	52.4
367.25867	435.3
367.29239	229.1
367.79517	23.2
368.27444	43.7
371.2211	29.0
371.25568	188.7
371.28973	99.0
371.84448	50.0
372.29568	101.8
373.27295	202.7
373.3093	241.9
374.2767	170.1
374.67972	16.2
374.84802	33.1
375.25513	116.2
375.32449	2465.7
375.41379	39.0
375.52161	42.1
375.60907	23.5
375.69009	19.3
375.8519	43.8
376.03732	7.5
376.17743	85.7
376.19809	87.5
376.24881	16.0
376.32266	245.7
376.55185	50.6
377.26944	1241.2
377.49872	21.0
378.08691	30.2
378.18991	92.3
378.27518	51.6
379.23798	57.8
379.2796	186.5
381.28201	117.2
381.2973	101.4
382.28638	112.8
383.29056	67.1
384.17728	46.3
385.34872	79.8
386.18307	10.0
387.31375	81.1
388.2583	78.3
389.12726	51.0
389.25949	63.1
391.28491	1336.0
391.92081	13.9
392.28931	24.9
392.47522	31.4
393.01276	21.1
393.31335	192.0
393.36658	51.5
394.19409	76.0
395.32962	190.6
396.12238	85.2
396.3313	175.9
398.17758	63.4
399.83289	63.2
401.32092	99.1
402.21573	166.9
402.48651	33.0
402.59885	66.4
403.28415	237.5
405.29633	103.3
406.25766	77.6
409.34946	264.8
409.47232	28.2
409.61307	14.0
410.1904	28.0
410.35245	107.0
411.07147	21.6
411.32568	48.2
411.36743	27.1
411.92502	31.2
412.33533	83.7
412.84369	152.0
413.33923	462.6
413.55685	24.2
414.26462	50.6
414.34949	66.1
414.49017	12.5
415.28592	102.9
415.31857	202.2
415.53229	35.3
416.46854	7.0
419.32932	711.5
419.72723	210.2
419.78223	19.0
419.98074	14.8
420.19131	19.9
423.36276	89.8
425.21469	21.2
425.345	43.7
427.35449	508.7
427.6196	46.2
427.81784	65.1
428.36194	99.0
429.08862	12.2
429.34201	36.1
430.22089	71.2
430.37225	37.2
430.68726	79.5
430.80444	44.1
431.24802	46.2
431.3475	140.3
433.32446	59.4
437.28934	28.7
437.3421	1908.7
437.41641	15.7
438.26968	94.5
438.33835	310.5
438.55533	6.0
442.21878	23.1
445.21716	87.6
445.3616	27.1
445.76581	27.1
446.55042	264.1
446.6348	17.4
447.33942	52.3
448.17181	79.9
449.40714	20.4
450.19067	167.9
450.21588	73.6
450.25961	24.8
451.22055	41.8
451.25592	134.0
455.35117	3375.4
455.45776	17.1
455.70319	47.0
456.022	6.0
456.08865	48.2
456.14044	18.0
456.34775	490.9
456.42697	13.0
458.24576	26.1
459.09521	70.9
459.17719	135.3
459.2879	16.1
460.27222	41.8
460.30927	42.1
464.95511	44.9
465.69012	75.8
470.57162	24.1
472.35498	30.9
473.23187	50.0
473.27264	173.9
473.35977	6875.4
473.48914	32.0
473.65631	15.1
473.79172	30.0
473.83731	17.0
473.86758	17.0
473.98557	54.3
474.1572	83.2
474.23102	36.1
474.36429	754.3
474.46451	12.0
474.48853	44.3
474.57217	90.1
474.79401	14.6
475.30765	45.9
491.26947	62.0
491.36823	3620.3
491.60959	10.7
491.73087	25.8
491.80887	53.1
491.86319	42.1
492.17227	83.2
492.21008	61.1
492.27878	68.4
492.36728	177.0
492.42596	107.0
492.85056	31.0
493.13623	19.0
493.42349	36.5
493.89471	42.7
506.34634	37.2
518.90277	70.0
541.30365	56.0
550.2926	65.0
557.33527	39.1
570.64545	18.9
587.7038	19.0
597.71228	22.4
604.21442	11.0
643.78815	29.8
660.37268	125.2
675.89203	24.8
683.02454	11.0
736.15869	10.3
745.93915	26.0
797.64758	17.0
806.03387	73.5
820.04816	44.8
824.1665	36.1
849.08105	55.2
883.39771	18.0
934.94006	22.0
944.69482	18.1
1011.6062	6.1
1071.68652	49.3
1110.25537	8.5
1176.09875	41.1
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IEU
PEPMASS=491.373417
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 56.0629; sirius atomic difference: 4C, 8H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IEU
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IEU
SCANS=2609
ADDUCT=[M+H]+
EXACTMASS=490.366116900635
FORMULA=N/A
SPLASH=splash10-0fkl-2554900000-b9bcf2b9f0b2fb9545e4
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
38.77357	177.7
41.03772	56.8
41.58948	11.1
43.05437	370.7
43.07825	13.0
43.09113	5.0
43.18559	31.1
43.48206	13.8
46.06479	199.1
55.05541	563.3
57.06998	900.7
58.07335	63.0
59.04949	53.2
67.05386	471.6
67.78295	33.1
68.05729	122.5
69.07011	1417.8
69.10234	22.0
71.08614	1267.2
72.23607	20.0
77.03333	10.1
79.05563	345.8
81.07014	1868.4
81.10267	52.1
82.07338	225.2
82.10606	14.2
83.08591	1616.2
85.10174	1104.8
85.13749	20.0
85.38859	48.0
89.02374	257.4
91.05154	180.9
91.07925	14.2
93.06862	325.4
95.04694	169.1
95.08548	1156.7
95.1383	6.2
95.39716	28.3
96.7289	23.9
97.06273	279.0
97.10085	2373.5
97.19118	22.1
97.54387	50.8
97.95048	52.7
99.04165	197.9
99.07931	161.2
103.05075	53.3
105.0687	583.1
106.06917	18.6
107.04637	129.8
107.08262	224.0
107.56794	26.0
109.06044	37.6
109.10124	1436.6
109.18252	5.1
109.3764	35.0
109.58987	39.1
109.65081	59.6
111.07926	313.4
111.11668	1023.9
112.12014	90.0
113.09382	109.4
115.28285	32.2
115.45094	22.1
117.06826	160.5
118.38352	15.3
119.04701	75.1
119.08527	822.0
119.23672	19.0
119.5445	33.1
120.08548	145.0
121.09976	838.2
123.07977	367.8
123.11658	1746.6
123.47726	19.4
123.7326	25.2
124.12254	39.4
125.06458	70.8
125.09587	506.7
125.13154	420.2
127.0744	156.5
127.11189	203.7
127.15997	9.1
129.07307	7.1
130.06331	32.0
131.08389	339.1
133.06265	265.1
133.10144	481.1
134.10373	73.1
135.11565	615.6
135.16075	26.3
135.17676	16.1
135.32747	21.9
135.89348	39.0
136.11621	26.3
137.06042	213.0
137.09369	149.0
137.13162	941.1
139.10992	158.2
139.14801	220.0
139.63007	52.2
141.96541	113.3
142.58557	11.3
143.08458	20.0
143.10555	172.0
143.37973	21.5
144.08852	80.0
145.10031	710.9
145.72949	24.0
146.10925	132.4
146.16222	6.0
147.07762	79.6
147.11673	629.7
148.00233	43.8
148.04759	52.0
149.131	784.2
151.07506	13.5
151.10942	158.8
151.15005	218.4
151.20412	7.2
153.0912	30.7
153.12144	48.4
153.16533	20.5
155.10779	104.4
155.98505	116.4
157.09946	268.7
157.20781	44.0
158.97263	112.1
159.09164	102.5
159.11626	516.6
160.08388	15.1
161.13332	858.1
162.9705	73.7
163.07074	259.2
163.10858	153.1
163.14928	456.1
165.09128	18.0
165.12479	222.1
165.16199	211.4
166.12813	36.0
167.08572	145.2
167.10416	193.7
167.22818	11.2
169.1183	86.7
171.1165	478.1
171.13634	233.8
171.31369	18.0
173.09444	171.4
173.13188	760.7
173.19409	13.0
175.07327	21.2
175.11201	351.6
175.1467	670.2
175.19112	12.1
175.27667	62.6
175.56433	128.4
177.12535	176.7
177.16318	614.6
177.21315	7.0
179.10768	262.5
179.14301	350.1
179.17673	259.2
179.46034	15.1
181.09901	105.0
181.12154	113.2
181.15483	102.5
183.13585	14.4
184.14244	61.5
184.85155	23.8
185.09407	44.3
185.13248	339.0
185.14977	257.5
185.19839	8.0
187.14651	900.5
187.76256	41.8
187.78162	9.1
187.90077	7.1
188.1535	41.3
189.1636	585.8
190.16232	45.4
191.10017	244.7
191.14465	838.5
191.17865	847.6
191.23801	11.0
191.27647	23.1
191.57687	32.0
191.77713	21.9
193.1207	132.8
193.15945	124.5
193.97002	60.0
195.11623	234.6
195.1384	167.3
195.18765	8.0
197.12946	59.9
197.1519	162.2
197.20859	5.0
199.10803	36.0
199.14975	976.5
201.12645	132.1
201.1642	1251.5
201.52469	9.0
202.16368	130.2
202.19994	10.3
203.10257	25.2
203.1441	113.8
203.17862	362.9
205.02553	73.2
205.12056	134.0
205.15575	66.2
205.19565	218.1
205.35384	36.0
207.16679	18.0
207.20863	325.3
207.26709	9.1
207.97218	58.1
208.13614	120.6
208.16502	16.1
209.12958	71.8
210.10506	25.5
211.04257	21.7
211.11206	170.9
211.14572	276.6
211.17035	85.0
211.42169	103.5
212.15378	259.3
212.17162	134.2
213.03998	117.0
213.16434	141.4
213.80612	24.4
214.12157	31.0
214.16066	67.9
215.14107	202.3
215.18167	661.4
215.62094	31.2
216.18236	57.0
217.12155	314.2
217.15996	431.4
217.19609	221.2
219.13429	131.5
219.21237	268.5
219.6584	91.3
219.76086	37.0
220.21414	93.5
220.26118	6.0
221.14775	78.6
221.18114	77.8
221.22737	46.3
221.41435	20.2
223.147	147.4
223.16772	507.5
223.20084	103.1
223.63536	10.1
225.1221	96.2
225.1615	429.6
226.87502	16.0
227.14616	215.3
227.17816	388.4
227.56697	35.3
228.14456	74.0
229.12196	108.6
229.15862	152.2
229.1972	393.7
231.13782	80.0
231.17526	132.2
231.21002	567.0
231.28569	14.0
231.55118	118.3
231.73018	26.5
231.84204	28.5
232.21425	124.0
233.14951	133.6
233.22464	442.9
235.12967	34.1
235.16924	181.6
235.20491	55.6
237.15649	101.4
237.17741	36.0
237.21751	15.9
238.14804	56.9
239.17929	144.0
239.21788	6.0
241.15561	555.4
241.1925	284.1
241.25519	10.1
241.30832	59.5
242.92152	66.8
243.21211	94.1
245.0287	113.0
245.15239	83.4
245.18396	258.9
245.22408	238.8
245.55392	18.1
247.16792	359.2
247.19734	166.8
247.24048	259.9
247.31258	9.2
247.64821	18.4
248.11847	124.4
248.17122	85.2
249.1823	128.8
249.22037	1261.8
250.02705	56.6
250.46364	31.7
251.14151	31.6
251.18048	242.6
251.70494	72.5
251.85783	45.0
253.15482	28.2
253.20145	121.0
253.45984	59.6
255.13329	159.0
255.17374	422.3
255.20723	662.2
255.25049	34.1
255.40796	15.0
257.15143	111.0
257.22324	99.4
257.2648	8.5
258.19992	19.0
258.99008	28.3
259.16653	301.7
259.2074	89.4
259.24594	183.2
259.28793	6.6
260.03543	24.1
260.16623	99.8
261.16632	86.9
261.21768	343.6
261.25592	311.7
261.46796	15.0
261.70175	52.2
263.10141	71.1
263.19281	76.6
265.15714	265.8
265.20883	253.8
265.24884	149.5
265.29721	7.4
265.33405	12.0
266.19751	128.9
267.21313	362.1
268.17999	34.7
269.14291	29.9
269.18893	252.2
269.22568	426.7
269.82794	41.2
270.22818	70.3
271.17203	28.3
271.20093	44.1
271.23972	628.1
272.24664	75.3
272.43335	13.0
273.18921	419.6
273.21817	299.0
273.25568	288.4
273.30075	7.1
273.82993	30.1
274.06384	51.2
274.18683	19.3
274.21622	30.7
275.17691	121.1
275.19638	66.1
275.27042	228.7
275.32684	13.0
276.24063	11.0
277.18167	104.2
277.21436	509.5
277.28217	6.1
278.21729	27.4
279.22964	243.1
279.26953	29.6
280.22864	126.8
281.19244	107.2
281.22461	420.7
282.19107	49.1
282.2319	278.7
282.91425	14.7
283.12244	98.6
283.16733	44.0
283.2085	504.8
283.23773	272.3
284.24338	92.3
285.17816	56.2
285.22049	246.5
285.25873	516.7
285.58929	12.1
285.64682	12.7
285.6716	14.4
286.25964	22.0
287.16568	72.3
287.23865	465.5
287.27307	68.2
288.2016	113.9
288.24219	67.3
288.36548	7.4
289.12302	37.9
289.18283	86.8
289.19778	80.1
289.96677	63.1
291.23007	776.0
291.31253	6.2
291.47858	27.0
291.66217	11.3
292.11179	19.4
292.50961	131.3
293.22687	442.2
293.24557	243.3
293.73523	40.6
295.20132	59.6
295.24716	84.9
295.29984	16.0
297.19214	103.6
297.21533	248.0
297.25424	390.2
297.3204	6.0
299.23511	557.5
299.2728	160.8
299.39233	22.1
300.21121	22.0
301.19391	48.2
301.25031	381.4
301.47186	44.4
302.21591	77.7
303.20837	115.2
303.23239	242.8
303.26886	12.6
303.31021	8.1
304.10876	103.7
304.19983	31.0
304.23148	41.0
305.12378	19.0
305.2446	461.6
305.32324	5.1
307.11948	21.5
307.20111	278.4
307.2475	59.0
308.24188	37.0
309.20728	11.2
309.25363	318.8
311.16827	93.0
311.19492	219.5
311.23557	356.6
311.27292	289.5
311.98358	8.0
312.2424	124.4
312.27658	125.2
313.20731	8.0
313.24969	162.7
314.02005	8.0
315.2312	132.1
315.26605	48.2
315.65521	28.4
317.22025	281.0
317.24713	634.0
317.85071	54.8
318.2431	42.0
319.22229	174.8
319.26126	705.9
319.83322	30.7
320.22202	62.9
321.21539	36.1
321.25333	82.0
322.61545	66.6
323.22684	44.6
323.27304	30.7
324.52716	39.1
325.21533	1082.6
325.25345	609.0
325.60559	14.0
325.70657	12.7
326.02615	17.2
326.21371	15.1
326.25522	267.4
326.32153	9.1
327.22894	777.1
327.73633	26.2
327.88123	29.0
328.23471	221.3
328.28894	14.3
329.25015	604.6
329.28491	240.9
329.45724	12.1
330.25101	183.8
331.25797	480.0
331.60687	18.1
332.267	64.2
333.2442	68.3
333.27634	96.5
334.28448	131.2
334.33578	8.0
335.24008	117.1
335.28448	31.3
336.13007	71.4
337.18213	221.8
338.41306	96.2
339.22955	226.3
339.263	538.1
339.30707	90.3
340.26877	55.0
341.24591	888.0
341.27789	175.2
341.35373	8.0
341.84018	81.9
341.95966	16.2
342.25046	74.4
343.26019	680.9
343.36127	9.0
344.14395	33.7
344.25974	96.7
345.241	453.0
346.28012	21.2
347.25684	131.1
347.29929	174.2
348.30151	43.2
349.25208	154.4
349.50378	22.2
350.2529	53.0
351.26132	13.1
352.17407	71.1
353.24695	124.0
353.27707	420.1
354.0433	14.1
355.25494	50.1
355.30219	42.9
357.24548	230.0
357.2775	1060.9
357.67761	16.0
358.28235	19.2
358.33475	115.8
359.25409	131.3
359.28244	143.3
359.33603	113.2
360.2934	30.0
361.23169	33.8
361.3042	255.2
361.35965	14.0
362.30869	53.9
363.24695	30.1
363.26492	108.4
363.32404	156.0
364.01263	14.1
364.25336	161.3
365.28152	160.0
367.26132	414.3
367.33228	400.9
367.65762	28.0
367.79691	92.9
367.87103	6.1
368.34479	37.3
369.22629	17.0
369.28134	116.4
372.07166	12.1
372.28665	52.2
373.27069	208.0
373.3436	6.1
374.27933	42.4
374.34912	19.0
375.28696	113.3
375.30817	104.7
375.74994	10.1
376.30057	106.2
377.28577	45.7
377.3161	49.1
377.3454	64.8
378.26587	112.7
378.28363	106.7
378.33435	49.6
379.29584	149.0
380.79593	22.0
381.27734	252.5
381.35278	44.1
381.62384	25.4
382.92993	26.2
383.32947	58.6
384.87042	119.7
385.26498	93.5
385.34457	1095.4
385.63596	26.1
385.745	35.9
386.34244	224.5
386.42145	26.0
387.33109	19.2
389.27023	343.2
389.33389	89.2
390.33734	17.4
391.32797	187.0
393.31946	135.8
393.34375	161.0
393.4054	7.3
395.29025	19.1
395.32965	1389.9
395.40094	15.0
395.55304	29.6
396.32983	243.5
396.94458	20.8
396.98599	12.2
397.30396	17.1
397.3338	117.3
397.70694	21.4
397.94623	6.2
399.2887	103.2
400.24393	110.9
401.30048	25.0
401.35623	49.0
402.28046	93.9
403.28308	362.5
403.35651	6776.5
403.54858	43.0
403.64127	58.8
403.72922	8.4
403.77737	24.0
403.88367	43.4
403.93808	45.0
404.0639	38.0
404.14099	15.6
404.25708	43.0
404.28226	293.1
404.35818	1267.8
404.43307	33.6
404.66226	26.7
404.91043	42.7
405.16913	40.2
407.27039	28.6
408.32791	109.4
409.29071	43.2
409.34454	530.0
409.43619	15.2
410.30222	7.0
410.33661	93.6
411.32098	434.5
412.32544	51.0
412.55411	7.6
412.75064	68.0
413.33951	3820.7
413.62418	50.0
413.78278	14.2
413.88382	24.5
413.94104	79.5
414.10776	17.0
414.30597	39.1
414.34891	337.0
414.47583	10.2
414.51776	108.3
416.24796	29.0
416.72498	191.9
417.15088	21.6
417.29648	149.0
417.76749	64.0
418.21564	114.0
419.33231	530.1
420.0094	17.5
420.32547	80.8
427.35574	2689.3
427.59732	19.0
427.78973	21.4
427.81522	48.1
428.00787	19.0
428.14624	78.5
428.36264	160.0
428.80698	11.2
429.37045	125.5
429.63287	34.5
431.35104	1111.9
431.46097	12.1
431.63339	15.1
432.35709	220.5
437.25906	25.6
437.33981	7014.4
437.54272	10.0
437.62274	34.1
437.87741	19.3
438.2486	11.1
438.34097	952.2
438.90405	20.0
439.18103	19.7
439.29517	28.5
443.74677	85.4
445.36154	394.5
445.80969	79.7
446.02512	63.8
447.25098	115.8
447.37451	29.6
455.28384	8.2
455.35068	3782.1
455.47205	48.6
455.77573	78.1
455.84283	21.2
455.99878	14.0
456.04419	31.8
456.19083	18.4
456.28101	48.1
456.35141	415.3
456.41766	12.5
456.83832	13.0
456.8757	11.3
459.26746	228.3
459.33917	73.0
473.08163	51.4
473.25156	43.8
473.29147	45.3
473.36072	6554.5
473.53378	17.1
473.82953	16.6
473.95667	12.1
473.98776	35.0
474.12378	26.1
474.16165	94.0
474.25278	31.6
474.36267	557.7
474.44214	12.2
474.52432	45.9
476.30734	16.1
488.95642	32.3
491.15717	47.2
491.25345	161.7
491.36807	6414.4
491.78476	25.1
491.87659	19.2
491.91632	7.3
491.99301	38.0
492.07672	122.1
492.22131	90.5
492.29337	53.1
492.37167	824.0
492.47882	6.1
492.74612	26.7
493.00632	17.3
493.53693	19.2
553.77679	19.2
564.73102	30.7
687.66718	68.3
694.15173	56.5
776.53845	89.9
927.56885	7.0
971.58752	13.9
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IEV
PEPMASS=491.372299
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 56.0618; sirius atomic difference: 4C, 8H; buddy atomic difference: 4C, 8H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IEV
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IEV
SCANS=2610
ADDUCT=[M+H]+
EXACTMASS=490.364999194336
FORMULA=N/A
SPLASH=splash10-05bf-4897500000-bfa8a10a6b05d5fd0285
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
43.05471	353.9
46.06504	116.1
48.56318	23.2
55.05452	372.4
57.03397	188.7
57.06878	293.5
67.05496	1084.4
67.09489	16.2
69.03088	199.2
69.06919	814.4
69.41962	13.9
69.46164	22.4
71.04883	285.7
71.08463	306.0
71.11469	10.1
73.06374	126.3
79.05572	214.6
81.06999	673.4
81.4352	40.0
83.08518	312.0
83.25109	17.5
83.28423	27.3
83.76785	64.6
85.06554	280.5
85.25726	13.0
86.74377	17.4
87.04289	47.9
87.33768	21.1
91.05245	117.7
93.06956	342.8
95.08582	735.1
95.11497	32.0
97.06478	297.1
97.10265	81.4
98.10486	61.7
98.12283	13.2
99.04314	676.7
99.08022	388.1
99.1833	28.5
99.19274	20.5
99.26744	20.5
99.4353	65.2
99.98497	32.3
104.10863	64.8
105.06998	324.6
107.08314	333.5
107.12132	7.2
107.25116	16.0
109.10195	989.2
109.14731	11.2
109.40107	27.0
111.07948	97.8
111.11527	441.2
113.05801	451.0
113.09815	18.1
113.47948	9.1
115.17192	33.1
116.0538	34.0
117.0523	132.0
119.08447	283.7
119.12718	6.2
119.71144	45.2
120.08633	112.8
121.09982	672.9
122.10228	31.0
123.0767	148.8
123.11664	676.8
123.15689	17.4
123.32784	42.3
125.05756	233.3
127.0193	159.2
127.07805	203.4
127.11427	6.0
128.01208	78.0
129.06972	50.0
129.08963	136.0
131.08594	396.5
131.1302	5.4
133.06438	163.7
133.10175	132.4
135.11665	172.1
135.55431	54.4
136.11751	67.1
137.09238	175.0
137.13049	156.5
139.07335	46.1
139.11099	31.1
140.0274	108.1
141.08797	47.6
143.08496	106.2
145.10139	13.1
147.08136	169.7
147.11494	109.1
148.12	19.1
149.09541	428.2
149.13269	293.5
151.07254	149.0
151.14949	158.2
153.09204	274.0
155.0856	166.4
155.10704	240.1
155.16341	7.0
157.08461	48.2
158.10318	195.2
159.07448	26.5
159.11798	67.3
161.09799	27.1
161.12968	595.1
162.13683	84.0
163.10931	251.5
163.14738	172.7
164.14566	41.3
165.16426	110.0
165.94063	59.0
167.10622	389.8
167.15285	9.6
167.46446	19.9
168.09328	41.8
169.09753	129.5
169.1263	13.9
173.13058	188.4
174.13533	147.2
175.10811	79.4
175.14998	429.7
175.59312	82.2
176.15015	88.0
177.16249	63.2
178.9678	102.1
179.10141	82.5
179.9409	9.2
181.11884	143.3
183.11549	168.4
187.14949	481.1
189.16476	542.2
189.8609	52.2
189.97171	13.2
191.09973	99.4
191.17856	368.0
191.22223	13.1
192.14444	61.2
193.0426	79.4
193.15646	111.8
193.96992	170.5
194.01862	7.1
194.7168	9.0
195.11658	108.3
195.13411	74.1
197.12872	143.0
197.43884	12.0
199.09334	125.4
199.1481	249.1
201.123	94.2
201.15961	128.6
201.37195	35.1
203.13802	74.3
203.43045	21.7
203.9911	45.1
205.15881	835.4
205.18829	228.9
205.95387	118.2
205.98555	12.8
206.10344	10.7
207.13353	212.3
207.26251	18.1
207.98228	151.4
209.1516	216.6
209.34972	37.3
211.07495	61.1
211.09663	40.5
211.1506	31.0
213.15817	358.9
214.06673	103.0
215.13992	195.3
215.17953	168.2
217.15756	634.0
217.19662	222.1
217.54517	34.3
217.96439	61.2
218.15976	41.7
219.13911	87.4
219.17522	292.5
219.21588	87.2
219.24774	8.2
219.5502	38.3
219.96255	23.3
220.96539	109.7
221.15135	94.6
221.40909	18.9
221.49704	42.3
221.99706	196.3
222.2439	11.8
222.28433	11.2
223.16916	909.9
223.24658	13.8
224.14633	26.7
225.17035	214.7
225.22868	7.0
227.14035	105.8
227.17644	370.2
227.22551	19.2
228.15117	143.5
229.04005	131.4
229.1185	165.2
229.16026	161.1
229.1929	85.2
231.14172	101.6
231.17085	181.2
231.3604	16.0
234.23695	79.2
235.14189	43.5
235.16772	403.2
235.20061	99.1
235.65436	23.6
235.81427	23.2
235.93532	22.5
236.17075	234.2
237.18474	514.4
239.14047	189.5
239.17784	149.7
241.04973	26.0
241.16148	91.1
241.19279	111.4
242.15996	18.8
243.1328	32.1
243.1763	106.0
245.1886	327.3
245.2298	126.5
247.03705	92.8
247.16815	128.1
247.20012	170.7
247.23427	45.9
249.1832	139.2
250.34227	15.1
251.0999	25.5
251.19987	90.2
251.68526	93.8
253.17981	312.3
253.41188	5.0
253.46162	13.0
255.17569	26.1
257.14609	21.1
257.18668	55.7
257.22232	52.2
259.20691	107.3
259.23199	119.7
260.09137	52.2
261.14175	120.9
261.18167	249.0
261.24597	88.3
262.17767	12.0
262.93304	39.9
263.17545	169.1
263.19995	333.4
265.21954	237.6
265.4538	48.9
267.17758	75.0
269.15555	60.7
270.19254	28.9
271.20654	372.2
273.00961	73.2
273.21149	195.3
273.25766	10.1
275.20358	116.0
275.26724	111.6
276.65826	18.0
277.21579	886.6
277.2655	21.1
278.19992	37.8
279.22574	72.4
279.40582	15.0
280.19077	29.7
283.86493	32.2
287.22614	24.6
289.21704	121.4
291.19022	255.7
291.2276	263.7
291.28354	25.0
295.20123	59.0
295.23743	196.3
296.20663	85.0
297.25626	106.8
299.23776	149.8
299.27536	5.1
301.215	114.6
301.61337	20.7
302.87759	91.1
303.14127	44.0
303.20813	53.0
303.23215	35.1
304.24225	22.7
305.16705	34.6
305.24881	202.2
306.12766	32.0
306.25131	10.9
307.18939	152.6
308.21045	36.7
309.2576	222.1
311.23431	123.5
313.22302	93.1
313.25214	143.3
313.29266	45.3
314.27371	351.6
314.36136	7.6
315.18381	70.6
315.23196	45.7
316.11856	66.7
317.24786	449.0
317.31516	13.9
317.89069	10.2
318.23926	88.0
319.24878	172.3
321.21631	26.2
321.28574	118.6
322.25534	58.1
323.23029	11.6
325.21866	267.2
325.47986	15.9
327.2327	226.4
327.26407	170.1
327.3327	6.4
327.45956	19.2
327.83868	68.6
328.80869	60.3
329.2832	94.0
331.23126	179.9
332.14709	40.1
332.3046	41.4
333.17038	74.2
333.2749	187.1
334.27707	109.1
335.23529	99.3
335.29776	184.1
336.26932	49.2
336.87183	13.0
337.21078	41.2
337.24289	121.5
339.22711	306.8
339.26978	139.0
339.87195	53.1
340.2583	104.8
341.24695	1068.5
341.49802	92.1
341.53442	24.1
341.88501	36.3
343.25784	43.3
343.69089	39.5
345.27704	118.8
347.20853	49.3
347.28983	425.5
347.61972	96.9
348.14072	47.0
349.17978	52.6
349.24609	114.6
351.26154	23.4
353.24573	255.9
354.24722	49.4
355.25864	224.6
355.3082	13.8
356.2681	153.4
357.28088	421.4
358.77103	28.0
358.91193	17.7
359.25638	168.9
359.30478	19.0
361.31009	100.1
361.41724	12.1
362.31339	213.5
362.38879	13.0
363.25128	77.1
367.25909	23.6
367.29272	9.2
367.79184	17.1
368.25644	74.2
369.00662	30.0
371.29877	59.7
373.21994	52.4
373.27539	371.5
373.33188	8.1
373.84592	38.8
375.25488	99.8
375.32166	1414.1
375.41379	17.2
375.73251	18.5
375.80563	33.4
375.89911	23.6
376.12836	37.0
376.1958	45.2
376.28818	68.3
376.32855	88.3
377.27054	437.5
377.34421	42.0
377.88394	8.1
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378.27664	91.5
383.86319	35.3
385.30154	7.0
386.83261	31.5
387.31955	140.6
389.17529	19.1
389.26923	132.3
390.28745	22.0
391.27789	503.6
391.42184	31.0
391.60764	15.1
392.28186	38.2
395.70053	11.6
398.82822	140.5
399.31528	52.2
401.22684	61.8
401.3201	179.5
403.27829	169.2
404.28192	41.9
405.23956	42.2
405.7807	32.0
407.32184	26.0
407.65936	39.7
409.30469	129.7
409.34677	112.9
410.12485	42.4
410.18399	84.6
410.29996	50.8
411.32385	85.9
413.33997	59.2
413.79785	43.0
413.88129	32.0
414.22345	68.6
416.19885	120.1
416.80768	30.4
418.2175	540.6
419.33841	71.6
427.07745	126.4
427.31351	65.1
427.3576	295.9
427.44778	9.0
427.8197	83.3
427.86487	43.0
428.89496	8.4
429.36969	33.1
432.23047	51.4
433.22623	56.0
434.36636	68.1
437.16626	108.1
437.33936	745.5
437.39984	29.2
438.36929	17.9
439.27988	134.0
439.35571	48.1
439.42236	24.0
445.21402	68.6
447.34531	26.0
450.93588	84.3
451.17136	39.6
454.85428	105.3
455.35013	1497.4
455.4306	33.0
455.74728	10.0
455.81601	50.5
456.35001	57.5
458.8909	71.3
459.30362	94.6
459.34381	9.6
467.29074	71.3
473.30002	21.1
473.36356	1452.4
473.46225	32.3
473.71475	8.0
473.96542	36.4
474.36829	230.4
474.6604	43.2
491.05078	84.3
491.11502	7.0
491.20074	140.0
491.32755	839.1
491.36618	1146.4
491.51971	5.6
491.56241	26.1
492.1489	49.1
492.27197	45.5
492.33682	161.6
492.37076	191.4
493.06198	16.5
551.04272	69.5
777.80725	64.6
879.68835	7.1
881.80792	37.1
973.94867	22.0
1019.71021	63.7
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IEW
PEPMASS=491.372299
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 56.0618; sirius atomic difference: 4C, 8H; buddy atomic difference: 4C, 8H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IEW
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IEW
SCANS=2611
ADDUCT=[M+H]+
EXACTMASS=490.364999194336
FORMULA=N/A
SPLASH=splash10-05gm-3697500000-03510b2d6f11d499699c
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
43.01946	152.5
46.8568	77.4
55.05428	496.3
57.06884	71.9
58.95967	169.1
58.97828	20.4
67.05415	136.0
69.06982	466.2
69.10242	17.2
71.04798	52.0
71.08562	292.1
71.12051	5.0
73.06457	246.1
79.05055	62.8
79.36922	14.4
81.06989	1400.2
82.26567	29.4
83.08569	308.1
83.11388	11.1
85.06282	125.0
85.10143	247.0
85.13691	12.1
87.04295	144.1
91.05422	153.7
92.0574	135.9
93.06899	279.6
93.2821	13.1
95.08559	714.6
95.12226	14.1
96.08941	261.2
97.06551	372.2
97.10145	529.2
99.03779	69.8
99.07949	665.1
105.07166	107.3
105.1041	5.1
105.26409	6.1
107.08265	169.6
107.56934	61.1
109.10248	238.8
109.3542	23.3
111.11615	203.6
114.95528	39.8
115.07521	160.7
119.08351	300.2
120.31373	13.5
121.06416	158.3
121.10115	378.7
122.50275	38.4
123.07545	12.4
123.11643	261.4
123.31171	15.4
123.54742	27.7
125.06097	219.5
125.09316	242.3
125.13451	93.0
127.07576	67.5
127.10769	127.7
129.06987	88.9
131.08275	570.5
133.10005	207.6
133.13481	13.0
135.07838	144.6
135.1154	42.7
137.09673	203.2
137.13023	266.0
137.32678	16.8
139.10689	42.2
141.12981	118.5
141.15393	21.9
143.06912	161.6
143.08081	102.0
143.11382	9.1
145.10078	590.1
145.1512	23.0
147.11501	90.3
147.15657	22.2
149.09425	295.4
149.13	86.8
150.02682	46.1
151.07649	113.1
151.11018	14.4
151.14447	30.0
153.09435	56.9
153.98895	93.8
159.10934	26.3
159.29335	12.0
161.1317	67.4
161.68776	10.5
163.10941	65.5
163.14685	1047.3
163.20811	15.6
164.14981	67.2
165.08841	275.9
165.16347	147.6
167.10576	200.1
167.1972	42.0
168.10677	16.0
169.10217	58.8
169.11928	79.0
171.11594	213.6
172.10724	147.0
172.15201	5.3
173.09563	59.9
173.13113	100.3
175.10811	100.1
175.14708	223.6
176.34944	26.0
177.1255	119.3
177.16301	465.3
179.10498	208.5
179.1467	27.8
181.12065	283.7
182.07162	203.3
182.11804	9.0
182.65668	17.0
183.29742	64.3
185.13094	179.7
185.85666	8.3
187.14697	293.6
187.19655	11.4
187.52966	34.0
189.12933	82.4
189.16501	123.2
191.10393	36.0
191.14114	57.7
191.18216	212.5
192.17947	204.8
193.16205	177.9
194.47858	20.6
195.13518	56.9
195.81987	13.0
196.13631	71.1
197.04427	18.2
199.10971	99.9
199.15004	145.8
200.12517	16.5
200.99135	124.3
201.12494	57.2
201.16417	110.6
203.14279	39.0
203.98947	141.2
205.16081	1222.0
205.22986	16.0
205.50581	16.9
205.54362	19.4
205.58372	18.0
207.13943	95.9
207.16188	49.1
207.21082	39.4
207.95703	147.4
208.01398	9.0
209.03378	123.0
209.15187	176.5
209.19006	61.6
210.19159	25.7
211.09074	196.6
211.14554	33.3
211.7068	22.0
212.09598	45.5
213.39003	12.2
215.14676	83.4
215.17754	176.1
217.16055	504.4
217.19528	128.7
217.97083	134.2
218.00522	436.1
218.05838	16.1
218.16692	69.4
219.00429	35.1
219.14236	76.9
219.1748	76.8
221.9978	104.2
223.16919	534.4
223.31218	27.1
224.17242	146.8
224.29955	80.4
225.1653	142.0
225.5367	20.2
227.13928	160.0
227.17955	337.3
229.02808	70.2
229.15666	337.9
231.13577	169.3
231.17688	223.1
231.2599	5.0
232.01613	125.8
232.39996	54.1
233.20482	10.1
233.22771	107.1
235.17059	66.4
235.3499	8.2
236.02	132.2
236.1188	85.0
237.18201	459.0
238.13419	98.3
238.18669	92.2
238.23959	5.0
239.17308	61.9
239.19937	79.7
241.00421	24.2
241.19403	68.4
241.93076	55.2
242.19748	120.4
242.95074	43.2
243.20503	44.0
243.99791	121.8
245.15707	96.7
245.2262	24.7
246.18985	16.1
247.17023	130.3
247.20549	65.1
247.23996	60.8
248.24156	78.3
249.18541	941.7
249.63936	23.0
250.0267	59.8
250.18886	33.1
251.03305	144.0
251.19675	15.4
252.1765	137.7
252.19226	86.3
252.42184	42.1
253.18108	105.2
255.07709	176.9
255.17639	157.6
256.4884	31.3
257.15097	256.4
258.15823	27.8
259.2038	302.3
260.17294	188.5
260.24231	57.8
261.1076	83.2
261.14499	76.6
261.18256	259.0
262.18304	63.0
263.19556	477.6
263.27118	18.1
264.04123	53.9
264.06326	76.2
265.16052	153.2
265.2164	115.1
267.19016	118.1
267.2113	55.6
269.18491	45.1
271.1333	118.0
271.20706	159.4
271.23758	174.0
271.30225	8.7
272.03915	96.1
273.17874	92.9
273.22141	225.3
273.2373	153.7
275.1684	120.4
275.19952	382.7
275.27695	6.1
276.2009	61.6
277.21512	114.2
277.91425	30.0
279.16245	117.1
279.22809	164.1
279.263	21.3
279.28503	5.3
281.22296	53.2
283.2009	206.5
283.26175	8.2
285.25546	67.3
286.26059	102.0
287.23712	202.3
287.30865	8.0
289.14374	87.7
289.22141	34.2
291.15289	35.5
291.23181	120.4
293.1738	51.1
295.18716	241.4
295.2431	217.5
296.20456	57.9
297.20779	169.1
297.25677	86.1
299.19611	102.8
299.23444	224.9
301.05115	71.9
301.17889	149.1
301.21429	167.3
301.2486	179.7
302.09866	79.4
303.09332	114.0
303.22098	44.5
305.1633	76.7
305.22134	32.1
305.33737	37.3
307.18121	31.3
307.23163	207.6
309.18054	13.0
311.22971	18.0
313.21371	201.7
313.24915	108.0
313.28998	46.2
314.22424	15.1
314.29291	27.3
315.26825	379.6
317.2041	88.3
317.24359	493.9
318.22076	65.1
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318.28772	25.0
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321.19751	54.3
323.23642	180.8
325.21613	109.7
327.2319	299.9
328.23502	96.0
329.12363	20.0
329.21375	41.0
329.2438	264.1
329.28189	87.0
331.20251	16.0
331.22787	26.1
331.25995	117.2
332.10229	15.8
332.16675	80.4
332.26736	61.4
333.27808	835.4
334.15216	153.1
334.28268	113.8
334.93466	67.6
335.06924	58.1
335.15219	188.0
335.19583	18.0
335.23718	138.9
335.28204	27.8
335.8259	42.1
336.08856	12.8
337.24573	171.0
339.23666	87.6
339.26465	41.1
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339.83994	11.0
341.24573	461.1
341.28116	133.8
343.21301	213.1
343.29214	73.1
345.27917	329.2
345.60657	21.5
347.29462	806.4
347.37537	16.0
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349.31055	20.2
349.87531	27.0
351.15927	25.8
351.94125	18.5
352.65891	43.6
352.67831	10.1
353.24481	200.6
354.25348	35.1
355.26059	290.0
356.26456	109.3
357.27521	387.0
357.31592	103.8
357.47476	14.0
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359.24713	279.0
359.29233	95.0
359.88602	54.6
360.25745	78.7
361.14618	101.1
361.30539	99.2
362.63147	20.1
362.82397	45.6
363.24521	79.0
367.26135	54.2
367.79807	32.6
371.25735	230.0
371.28241	83.4
371.33618	5.0
373.27722	77.3
373.32126	7.1
374.69788	12.2
375.25595	243.8
375.28583	402.0
375.32303	832.7
375.39697	8.6
375.47461	30.0
376.27682	26.3
376.33115	78.3
377.26556	398.0
377.33984	77.2
377.8512	29.0
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380.26736	23.8
381.25568	42.6
381.31064	78.4
381.52969	19.1
383.86844	118.9
386.19638	191.4
387.76361	57.5
389.17746	134.4
389.21274	275.2
391.2868	239.6
391.33942	74.1
392.28036	76.0
396.30795	49.1
397.80453	41.0
398.10886	66.9
398.6633	36.9
398.70016	5.1
401.32706	29.0
403.27725	24.1
409.09399	85.4
409.15924	11.8
409.34592	169.2
409.78287	63.1
410.19681	30.0
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412.32172	84.9
413.26141	67.6
413.33722	263.0
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418.20068	105.1
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419.1105	29.7
419.22028	27.7
419.33047	240.2
420.32407	21.7
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426.82187	147.8
427.22534	158.2
427.34381	128.1
427.37695	33.1
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427.8746	5.2
428.20663	101.0
429.21118	38.2
431.34622	177.7
433.24075	31.0
437.33911	454.4
437.79108	20.2
438.03122	15.1
438.34406	190.6
438.41	6.2
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439.32205	24.4
441.35693	72.2
444.76147	23.6
445.09146	22.4
445.34348	30.2
445.36905	30.0
445.74515	54.4
446.21344	21.1
447.23196	25.3
447.30997	88.8
455.34933	1095.9
455.97961	45.4
456.12607	13.3
456.3476	180.0
456.42319	6.0
458.85794	67.4
459.2886	31.6
459.7684	51.0
473.26227	6.1
473.36053	2465.6
473.64868	7.2
474.04477	17.7
474.36969	505.5
478.32233	52.0
479.62643	25.5
491.20764	52.4
491.29263	35.6
491.3284	398.2
491.36935	1316.6
491.77814	15.0
492.3428	99.2
492.37317	54.1
492.92209	37.3
625.74969	75.5
647.20148	57.5
700.92676	31.0
797.59332	33.4
1017.22437	6.0
1191.42761	89.2
1191.48132	11.8
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IEX
PEPMASS=491.372665
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 56.0622; sirius atomic difference: 4C, 8H; buddy atomic difference: 4C, 8H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IEX
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IEX
SCANS=2612
ADDUCT=[M+H]+
EXACTMASS=490.365365405273
FORMULA=N/A
SPLASH=splash10-00fr-4986400000-b121245dd70c5e668e8c
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
33.49247	118.3
33.5069	9.0
41.03843	561.0
41.06164	13.2
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43.05511	531.4
44.05026	267.1
55.05427	471.5
57.07087	459.4
57.10223	13.0
57.26548	22.0
67.05425	489.8
67.0715	48.1
67.09398	8.1
67.19086	14.4
69.07007	632.7
69.10191	22.2
70.83649	28.1
71.04751	171.0
71.08594	995.4
71.20898	26.7
71.45837	23.0
72.04675	12.3
74.19734	7.0
79.05446	197.1
80.95255	104.0
81.07018	1397.2
81.11843	8.0
81.16262	28.4
83.04723	87.0
83.08588	644.3
83.11951	21.1
83.13377	7.6
84.00798	93.6
85.06551	381.9
85.10197	186.8
86.06516	59.5
86.12645	43.0
87.04407	171.9
87.3108	8.6
91.05383	237.9
93.06926	718.0
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93.1748	33.1
95.04929	65.7
95.08549	1235.1
95.12169	27.1
97.06379	482.7
97.10165	386.8
97.13328	8.0
97.33559	20.0
99.04359	874.6
99.0802	1086.4
99.1185	26.5
101.76398	30.8
105.03156	60.3
105.06856	390.8
107.04601	50.0
107.08543	682.2
107.14318	6.1
107.2255	22.4
107.39198	35.8
108.08917	125.1
109.06311	92.0
109.10068	617.2
109.14296	12.2
109.3976	57.4
111.11886	398.5
111.14821	24.2
113.05823	287.0
115.03826	844.4
115.07616	132.7
115.1247	20.0
115.7019	38.2
117.05293	142.2
117.06895	134.7
117.22579	13.6
119.0844	406.0
119.5298	46.1
121.05978	29.8
121.10038	677.9
121.36584	26.0
121.51872	12.3
123.08082	78.8
123.11591	787.7
124.12093	92.4
125.05945	961.3
125.09472	242.0
125.1335	30.0
125.34741	12.1
126.0624	216.9
127.07543	853.8
127.14896	9.3
127.2467	26.1
128.0609	54.9
130.0717	73.6
131.08595	742.2
131.13654	12.0
133.10069	663.8
134.0639	72.7
134.0909	16.5
134.13193	14.1
135.07919	713.8
135.11595	335.7
135.28738	13.0
136.12355	38.1
136.48331	49.4
137.06052	174.4
137.09572	337.2
137.12939	122.0
139.07416	18.6
141.09274	71.9
141.12698	384.1
141.18181	10.0
141.63606	32.1
141.97182	154.4
143.0704	228.2
143.08583	130.6
145.09969	804.6
145.14636	17.0
145.33989	12.0
146.10622	132.1
146.15436	10.1
147.08012	344.1
147.11661	555.0
147.19295	18.3
148.11761	195.5
149.09602	433.2
149.13229	669.9
149.17123	38.8
151.00349	38.4
151.07454	164.4
151.10976	88.7
153.0923	499.0
155.0397	95.6
155.08223	97.2
155.10713	139.9
157.10313	110.3
159.11819	61.0
161.09378	68.0
161.13249	577.9
161.1906	6.1
162.13625	85.6
163.11003	392.7
163.14806	876.0
164.93393	46.1
165.0914	318.5
165.12308	141.6
165.16226	103.0
165.30528	13.6
165.93527	230.9
167.10387	222.4
168.05702	59.2
168.11133	33.0
169.10136	165.2
171.114	27.1
173.09459	135.0
173.13054	267.6
173.19012	5.0
173.21806	16.4
173.92365	8.1
174.13586	66.9
175.10928	121.3
175.12144	87.8
175.14766	1483.7
175.20044	21.0
175.33479	28.9
175.63805	13.4
175.70253	27.3
176.14995	18.1
177.08995	195.6
177.12595	183.6
177.1622	404.0
179.10176	58.6
179.1451	140.1
179.17746	286.1
179.23944	8.9
181.00011	16.8
181.1064	154.0
181.12071	113.9
181.27757	21.0
182.10727	84.0
183.11835	94.3
184.0719	90.5
185.09048	49.6
185.12852	279.0
186.13133	40.2
186.98116	21.5
187.11526	66.2
187.14731	671.4
187.55798	11.4
187.62944	41.3
188.14928	78.0
188.92773	44.6
189.12877	111.3
189.16348	710.2
189.21584	23.9
190.16747	245.2
191.1057	231.9
191.14403	295.4
191.17915	281.2
193.1223	218.2
193.16101	140.2
194.13013	7.1
194.48978	16.0
195.13539	94.5
197.1281	150.9
198.09497	47.6
199.14865	413.0
201.12477	132.9
201.16284	546.5
202.16815	99.1
203.14308	381.8
203.17789	96.0
203.2032	12.2
203.98636	23.1
204.03255	108.9
205.12111	237.0
205.15796	1089.0
205.2399	7.0
205.52477	16.0
205.57384	25.7
205.79436	31.3
205.95564	219.7
206.00764	13.0
206.16306	119.0
207.12199	116.5
207.17157	59.5
207.20847	279.4
207.38283	15.1
207.97379	133.8
208.17825	88.1
209.18904	81.2
209.213	22.4
210.16644	9.0
211.09579	104.3
211.12805	129.4
211.14209	83.7
211.36292	29.0
211.45886	12.2
212.45644	25.0
213.12462	89.7
213.16307	80.9
215.10397	42.1
215.14182	186.1
215.18117	200.9
217.12102	194.3
217.15802	603.5
217.19646	60.0
217.23586	10.7
217.62418	35.2
217.96461	101.5
217.99959	47.3
218.1568	154.0
218.19716	9.0
219.13806	266.6
219.175	827.6
219.20699	173.5
219.51398	6.0
219.90594	23.8
221.15286	327.9
221.21248	8.1
221.77667	16.0
221.97997	55.6
222.19118	39.3
222.20627	19.4
222.32556	49.1
222.50044	37.6
223.04152	68.2
223.16797	1622.8
223.89944	31.0
224.15591	85.9
224.22783	23.0
224.73636	18.4
225.16623	223.0
225.18275	361.5
227.04338	40.9
227.14409	208.4
227.17911	326.9
229.16125	495.2
229.19247	413.3
230.08998	67.9
230.16217	123.1
231.13832	159.6
231.17393	575.3
231.20905	326.2
231.31976	9.8
231.98224	48.0
233.09026	80.7
233.18823	209.7
233.22525	94.7
234.16179	27.6
234.19063	119.5
235.16718	1078.5
235.20236	207.0
235.27263	6.8
235.3335	36.6
235.44601	21.2
235.5154	9.0
235.92836	5.1
236.01451	148.8
236.17511	144.9
237.15089	123.9
237.18478	1040.3
237.49416	45.0
237.56828	5.0
237.73347	12.9
238.18605	43.2
239.17946	28.0
240.10233	120.2
241.15898	160.5
241.19211	396.1
241.93066	35.1
243.13896	382.1
243.17583	161.2
244.17503	26.1
244.70816	29.1
245.14989	157.1
245.19046	418.4
245.22202	214.3
245.78641	20.0
245.99736	75.5
246.03535	57.6
246.15207	71.1
247.05986	58.0
247.16754	51.1
247.23941	89.5
248.9696	23.0
249.18074	504.7
249.25621	90.6
249.91455	89.0
250.13994	49.0
251.14357	195.8
251.20198	465.6
251.2571	14.1
253.05415	70.6
253.15196	102.0
253.19386	221.6
255.16971	227.1
255.211	172.3
255.27534	6.0
256.21768	33.4
257.18991	494.0
257.22574	135.4
258.22476	48.7
259.12912	38.5
259.3587	17.1
259.65778	17.7
259.77298	43.2
260.05374	56.6
260.94604	34.0
261.13693	29.3
261.18802	170.2
261.21646	130.2
262.19199	57.5
263.19943	407.0
264.05051	28.0
264.19958	194.3
265.17188	14.0
265.21899	187.9
267.15668	94.8
267.20642	103.0
268.17758	211.7
269.18674	84.5
269.22934	42.2
271.24194	57.9
271.33893	28.0
271.6207	46.5
272.23004	30.0
273.03156	20.3
273.17969	129.7
273.23663	85.3
274.06537	164.8
274.13004	9.0
274.22495	182.9
274.27515	11.2
275.17627	172.7
275.20193	344.6
275.27448	65.2
276.21072	63.3
277.18365	100.6
277.21469	441.1
279.15887	150.3
279.23471	174.1
280.21106	38.2
280.23264	76.7
281.19385	90.0
281.22812	213.9
283.20789	198.1
283.25009	15.1
285.21362	143.2
285.25259	122.5
287.19675	37.8
287.23349	217.5
287.29327	11.3
288.08267	294.3
289.21655	68.0
290.12189	16.0
291.15973	42.5
291.22958	80.4
292.11142	113.4
292.21152	78.7
293.09369	47.1
293.1832	150.7
293.24188	49.5
294.71237	47.6
295.15826	35.0
295.20416	195.4
295.2431	27.1
296.21228	104.1
296.24817	32.6
297.26102	12.5
298.19077	65.0
299.21024	39.1
300.16989	24.0
301.21515	180.2
301.25467	204.8
301.27509	84.8
302.09528	48.9
303.19006	70.0
303.23215	89.2
303.62012	43.5
305.20316	91.9
307.20609	129.1
307.26721	50.3
309.21927	287.3
309.25696	110.1
311.19922	51.7
311.2717	109.8
311.30914	17.0
311.96249	55.5
313.21732	440.9
313.25064	345.4
313.56516	14.5
314.53256	27.2
314.73578	34.6
315.23053	29.8
315.26486	303.9
316.10809	24.4
316.23193	86.0
316.27231	93.3
317.2478	464.3
319.18295	193.1
319.25095	172.2
319.29907	10.0
320.99554	101.7
321.21579	400.1
321.27588	410.0
321.34091	13.0
322.15182	47.8
323.23444	236.0
323.44589	13.8
323.89563	8.2
325.2186	71.7
325.25201	60.2
325.27768	19.0
326.21997	38.7
327.23059	551.1
327.77496	9.0
329.24481	307.6
329.28445	270.4
329.69916	17.1
331.22495	120.4
331.25729	297.0
331.30048	93.2
332.26498	145.7
333.14658	24.4
333.19916	44.2
333.23761	231.3
333.28021	713.4
333.33881	23.1
334.00583	8.0
334.28738	115.7
334.92163	16.1
334.99802	33.8
335.21207	59.8
335.23859	106.0
335.26413	94.6
337.24872	313.5
339.22852	71.0
339.26428	597.4
339.30087	228.3
339.35901	10.2
340.23346	37.3
341.24539	947.9
341.2767	329.4
341.32291	48.9
341.944	9.3
341.9653	13.0
342.24835	236.3
342.29333	16.0
343.21869	100.0
343.26154	202.3
344.26675	55.8
345.23993	36.4
345.27509	293.5
345.33685	9.0
345.5683	29.4
345.63425	21.7
346.27466	58.0
347.23264	39.0
347.29007	579.1
347.3678	6.0
347.59592	37.2
347.73563	38.5
348.26083	56.5
348.54996	16.4
349.22934	39.0
349.25522	135.5
350.39676	9.6
351.25201	67.8
353.24591	169.6
353.27435	83.8
353.69754	24.2
353.77682	13.6
354.08829	9.7
355.23657	238.2
355.26346	733.0
355.341	10.1
355.41321	19.7
355.82629	28.1
356.04279	11.3
357.27866	676.0
357.58722	9.0
358.28094	95.3
359.2258	40.0
359.25656	356.4
359.29422	209.3
359.64288	16.2
359.97556	17.5
360.64435	24.4
360.86218	21.6
361.23932	153.3
361.2713	224.5
361.30792	193.8
361.58395	18.2
362.31729	19.8
363.25739	86.1
363.29874	88.2
364.24918	25.4
365.27371	87.5
366.2858	83.1
366.76559	7.1
367.26013	379.2
367.33188	22.3
367.50522	7.0
367.69193	11.2
369.28067	25.2
371.25943	56.2
371.28235	42.0
371.34183	21.0
373.27145	266.0
373.31665	81.4
375.28741	199.9
375.32446	1545.5
375.41391	17.0
375.65936	73.0
375.90186	46.2
376.01483	14.5
376.0946	26.4
376.30002	109.2
377.26718	860.0
377.3367	47.1
377.7543	11.3
378.04712	59.5
378.18842	58.5
378.27417	153.3
381.30713	26.9
381.69278	12.0
388.72861	97.5
389.18228	31.2
389.27182	47.5
390.26697	35.1
391.28497	588.1
391.33716	41.1
391.54593	88.0
392.28534	105.4
392.42023	24.1
393.16483	60.4
393.20407	46.4
393.31693	15.6
395.3295	192.9
396.78607	37.2
400.42419	6.0
400.96051	24.1
402.31436	64.6
403.28098	84.6
404.06519	25.6
409.31494	123.8
409.34573	171.0
410.17361	189.9
410.23248	13.0
413.33813	291.4
414.16232	58.0
418.22159	122.3
419.3269	119.7
419.53302	13.0
419.86072	39.1
420.20276	63.0
420.32776	62.4
421.27994	51.0
422.8317	67.0
423.86795	28.1
425.05707	38.1
426.81546	19.0
427.24188	47.6
427.32028	120.3
427.35068	187.1
427.81354	113.8
428.18234	25.2
428.35367	128.9
429.74454	45.0
431.34805	158.9
435.64441	95.8
437.34018	1146.5
437.43463	10.3
437.75473	23.0
438.34448	70.1
445.09769	48.2
445.26825	87.0
445.35477	44.4
446.07437	101.0
446.22977	64.6
447.34198	109.4
448.36932	34.3
454.9693	25.6
455.35043	1859.7
455.5972	58.5
455.74689	65.2
455.89603	24.1
456.3638	63.0
456.49686	45.1
456.55792	9.6
456.75763	8.0
459.24115	144.5
459.33279	44.6
460.22751	64.0
464.13391	21.0
468.95535	32.5
472.32471	21.0
472.83072	6.1
473.17221	58.4
473.23318	91.3
473.36218	4381.2
473.45898	65.0
473.55292	18.8
473.64822	28.0
473.69464	21.6
473.84503	27.3
473.99042	17.5
474.22156	71.6
474.36606	257.1
474.48077	54.0
474.58389	49.0
474.68997	25.8
479.13651	22.0
491.23932	77.5
491.26459	37.1
491.36737	2312.4
491.53891	12.3
491.76303	23.0
491.98334	18.3
492.25244	146.6
492.30371	80.0
492.37112	244.6
492.42651	35.2
493.11322	33.6
511.30145	97.2
579.32886	13.0
646.82971	17.4
723.3642	39.2
767.27325	55.6
848.828	53.0
868.54181	24.0
931.49103	26.6
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IEY
PEPMASS=491.37272
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 56.0622; sirius atomic difference: 4C, 8H; buddy atomic difference: 4C, 8H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IEY
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IEY
SCANS=2613
ADDUCT=[M+H]+
EXACTMASS=490.3654203369141
FORMULA=N/A
SPLASH=splash10-05g3-4987400000-b6f553cbe0a5eff6b568
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
34.63059	41.0
38.9623	135.9
41.04011	268.1
41.7918	24.3
43.01716	79.5
43.05466	862.3
43.08147	9.0
43.18149	73.9
44.05711	147.7
55.01986	326.0
55.05498	916.9
57.03509	191.5
57.07046	867.0
57.10233	16.4
57.16848	175.0
62.51553	9.8
66.75537	42.6
67.05431	968.7
67.08475	32.5
67.11072	12.5
67.12336	12.0
67.13652	14.0
67.33635	37.0
69.07021	1489.9
69.09993	29.2
69.1721	36.3
71.04884	780.7
71.08619	1191.4
71.25843	19.0
71.60525	39.1
73.06159	59.4
77.03756	159.3
79.05383	145.5
79.28717	44.0
81.03363	134.6
81.06955	3031.3
81.11835	17.0
81.23344	15.8
83.04723	188.4
83.08577	806.5
83.12259	12.0
83.30035	26.1
85.06496	70.1
85.10217	150.9
87.04333	972.1
91.05418	584.5
93.06895	691.0
93.10748	11.2
95.0484	108.8
95.08525	1441.0
95.47134	15.5
97.06401	411.5
97.10023	681.4
98.10464	133.6
98.12394	14.8
98.97852	77.4
99.04246	1084.2
99.08069	1730.1
99.11658	74.3
99.68251	9.2
100.08371	74.5
101.05856	106.1
104.4789	6.4
105.06953	533.0
107.08485	932.4
107.12869	17.1
108.09045	87.3
109.06564	290.6
109.10149	1710.1
109.5138	26.3
111.04395	21.3
111.07993	434.8
111.11661	557.2
112.10921	39.0
112.64751	20.6
113.05834	174.3
113.51277	30.0
114.959	36.9
115.03831	341.9
115.20546	27.8
117.06551	50.0
119.08484	795.2
120.07648	62.6
121.06641	359.0
121.10134	1124.6
121.48562	88.3
122.82822	101.8
122.85983	13.5
123.08064	476.0
123.11652	1144.7
123.16888	6.0
123.21986	52.3
123.81258	21.6
123.99822	188.0
124.04377	8.3
124.11804	124.4
125.06036	653.8
125.09549	491.3
125.12833	80.6
125.26569	42.0
126.06523	140.0
126.09984	31.2
127.07473	885.1
127.1098	79.8
128.07982	71.1
129.04979	37.1
129.06982	266.0
129.1051	9.0
131.08511	583.4
131.13615	5.0
132.08572	67.5
133.03856	20.2
133.06268	164.0
133.10074	1359.4
133.14691	18.2
135.08008	1279.3
135.11832	1010.5
135.44177	39.1
137.09464	402.5
137.13321	139.3
138.13324	105.1
139.00841	15.1
139.07492	191.6
139.11237	106.1
141.07019	66.8
141.08627	22.0
141.35115	34.2
142.07594	61.2
143.06931	482.8
143.11392	9.1
143.7635	26.1
144.08897	61.2
145.10007	451.6
147.07675	574.5
147.11522	783.7
149.05617	76.8
149.09662	1161.9
149.13254	448.4
149.61798	19.8
149.82047	5.0
150.80147	92.9
151.07288	69.7
151.11099	143.7
151.14598	406.0
152.08003	212.8
152.13364	7.0
152.99713	54.5
153.08852	456.1
153.12489	257.1
155.08623	314.3
157.10207	277.2
157.36018	59.2
159.07939	179.0
159.11728	667.5
160.67445	24.1
161.05434	64.5
161.09633	412.4
161.13153	617.4
161.37169	36.8
161.49541	21.4
161.60628	35.2
161.65898	22.0
161.84914	11.0
162.13837	359.0
162.18555	17.0
163.11086	235.7
163.14763	1360.2
163.19688	16.1
163.96265	22.4
164.15344	57.4
164.3674	37.0
165.08894	387.4
165.12383	83.6
165.161	146.0
166.16669	57.6
166.19429	5.1
167.08519	184.1
167.10739	1077.3
167.13957	297.3
167.49857	14.0
168.00974	197.7
168.0656	11.0
169.04933	80.1
169.09998	113.0
169.12186	417.4
169.17326	11.0
170.1282	36.2
171.08209	19.0
171.11238	252.4
171.95738	40.7
173.09729	193.8
173.13164	828.0
173.18083	12.0
174.10185	21.0
175.11214	376.2
175.14873	1214.1
176.14888	84.0
177.09238	397.8
177.125	137.2
177.16295	240.2
177.26004	71.7
178.17033	43.9
178.95795	27.0
179.10503	28.4
179.14409	248.2
179.17865	266.7
180.10713	49.8
181.0993	59.0
181.11945	115.2
181.19527	69.8
181.21173	21.1
183.03168	116.1
183.11681	289.6
184.07362	130.7
184.43279	24.1
185.09265	116.2
185.12335	43.0
185.75148	74.3
187.14914	1095.1
187.43915	13.2
187.90576	33.6
188.15199	282.2
189.13167	51.3
189.16325	800.8
189.21678	9.8
191.10625	153.0
191.17989	674.9
191.243	6.1
192.14363	52.0
193.12355	103.0
193.15736	19.6
193.19124	26.9
193.97087	82.9
193.98778	47.1
194.19315	56.8
194.21954	6.4
195.11481	15.0
195.14125	351.9
195.17178	72.1
197.1328	656.8
197.18474	11.0
199.11462	150.3
199.1481	813.7
201.129	363.4
201.16414	628.0
201.82474	33.3
202.16522	158.2
203.06488	28.3
203.13808	45.6
203.17815	380.2
203.22202	24.2
203.62392	25.0
203.75282	28.0
203.95139	56.0
203.98627	117.5
204.47401	32.0
205.11745	109.8
205.15834	1293.0
205.19508	139.1
205.53877	8.0
206.15683	122.7
206.18735	19.4
206.97842	36.7
207.11859	97.9
207.13631	448.7
207.1725	307.4
207.2117	123.7
207.27805	12.0
208.17471	29.8
208.59918	23.4
209.12863	57.1
209.14795	194.2
209.18462	46.4
209.23463	13.0
210.13809	94.4
211.093	105.8
211.11189	117.4
211.14844	171.0
211.44844	27.2
211.97498	39.1
212.14433	112.6
213.1631	229.9
215.10173	175.5
215.14398	139.1
215.17805	128.6
216.18457	205.9
217.12241	129.8
217.1575	1140.4
217.19531	282.2
218.1611	66.1
219.00934	13.1
219.11743	86.0
219.13408	76.2
219.17302	585.2
219.20544	109.2
220.21027	49.1
221.15428	356.1
221.1924	116.4
222.00443	25.2
223.13867	100.8
223.16885	2152.4
223.23628	40.3
223.55119	27.1
223.73842	37.6
224.17448	218.5
224.26787	31.0
225.12497	128.1
225.1631	259.8
225.6221	29.7
225.93362	72.0
226.08025	38.6
226.16766	172.9
227.13803	135.1
227.17865	335.2
227.23712	9.0
228.14543	29.4
229.15749	330.4
229.18823	108.5
230.18976	45.4
231.13956	446.8
231.17325	354.6
231.20612	194.9
231.70456	7.3
233.11417	150.1
233.14365	28.7
233.19284	19.4
233.22597	69.0
234.10938	129.3
234.14009	152.3
235.07349	113.7
235.10712	39.8
235.14177	11.1
235.16809	1627.8
235.23724	90.9
235.3165	13.3
235.39247	23.3
235.7314	18.5
235.95303	12.1
236.07591	6.1
236.12372	39.3
236.16768	164.0
237.12975	118.1
237.18417	1338.0
237.31352	21.8
237.44574	30.0
237.67628	56.9
237.79419	30.0
237.939	9.1
238.18761	232.5
238.28894	6.3
239.14438	100.6
239.17795	401.5
239.22394	20.4
240.64417	93.7
241.10915	163.9
241.1584	181.2
241.19151	253.6
241.24942	10.0
242.19365	16.3
243.13429	170.8
243.17299	784.0
243.20374	164.0
243.82692	29.4
244.175	29.2
244.53438	80.9
245.15533	276.4
245.19266	372.1
245.2345	34.9
245.27386	5.0
245.59044	75.0
246.0377	90.5
246.07079	190.3
246.09164	111.0
246.22606	70.0
247.12848	95.3
247.16742	207.1
247.20906	180.5
247.24005	261.1
247.29903	7.1
249.14757	131.1
249.18555	547.0
249.42612	24.7
250.18488	195.8
250.24405	5.0
251.17683	341.2
251.1962	214.4
251.93576	11.0
252.19508	54.1
253.15923	129.8
253.19574	234.2
255.17154	218.7
255.21257	232.9
256.29294	32.0
257.15097	70.0
257.18954	398.2
257.22363	239.3
257.61166	27.4
258.18686	63.7
259.17142	192.0
259.20505	534.1
259.23309	234.2
259.48105	21.4
260.1712	35.3
261.15399	61.1
261.18466	226.5
263.17484	168.1
263.20001	869.3
263.49115	5.1
264.20096	169.4
265.15338	10.1
265.18954	104.3
265.21597	157.5
265.5545	16.2
266.18509	61.1
267.17526	272.2
267.20407	150.3
269.15491	31.0
269.18494	234.0
270.22409	54.2
271.16907	302.0
271.20102	115.0
271.24008	308.5
272.12039	156.2
272.24478	151.0
273.14615	33.7
273.21512	33.5
273.26227	62.8
273.38184	30.7
274.0712	83.6
275.09772	13.6
275.20013	337.5
275.23184	174.4
276.20703	19.7
277.21689	863.0
277.59042	60.2
278.22113	157.5
279.17935	75.0
279.21094	157.0
279.45792	32.7
279.99344	25.1
280.23154	129.6
281.22687	139.7
281.85266	25.2
283.17218	104.4
283.20395	254.1
283.23947	291.6
285.18527	127.2
285.22147	157.5
287.19904	71.9
287.24002	223.6
287.27084	293.6
288.7363	33.9
289.17496	89.4
289.21219	141.6
291.09317	63.3
291.16229	179.9
291.19604	105.8
291.23172	691.9
291.39435	55.0
292.17657	68.9
292.23413	50.2
293.01297	55.1
293.17084	96.5
293.22824	30.7
294.2308	90.7
295.20007	287.0
295.23987	445.2
296.06873	10.3
297.08374	194.8
297.18286	191.7
297.25604	321.2
298.25076	35.2
298.91306	115.1
298.94781	19.0
299.20175	137.9
299.23599	440.1
299.83853	26.2
301.2197	165.6
301.25211	251.4
302.258	34.8
303.23096	326.2
303.26694	79.2
305.12982	62.8
305.22739	116.1
305.25159	93.2
306.1308	116.2
306.23096	13.0
307.19638	147.7
307.26376	134.6
308.58447	46.0
309.22357	342.7
310.20599	81.1
310.26889	83.2
311.23773	292.4
311.27451	216.2
312.27917	40.9
313.22104	166.7
313.25305	277.7
313.28229	81.2
314.28619	37.0
314.31744	14.6
315.23187	361.4
315.26584	809.2
315.32846	22.1
316.22791	67.4
316.89273	27.0
317.24551	990.4
317.31387	5.2
317.45056	25.8
318.04541	12.5
318.24991	43.0
319.18851	127.4
319.23831	405.1
319.30545	13.0
320.23849	76.6
321.22571	295.0
322.24533	76.9
323.23694	886.6
323.30521	28.7
323.32614	10.0
325.21689	327.1
325.2489	325.0
327.22925	705.6
327.27051	483.6
327.93988	95.5
328.2395	183.7
329.20334	87.6
329.24533	576.2
329.27979	164.0
330.25113	87.8
330.29163	11.0
331.15228	78.3
331.22009	58.3
331.26251	555.4
331.36017	6.1
331.62869	68.9
332.14252	66.2
332.23474	29.0
333.19934	50.9
333.24228	108.9
333.27817	612.4
334.15198	56.0
334.28235	112.6
335.23593	337.4
335.27448	295.0
335.42014	111.5
337.25037	458.5
337.45471	110.1
338.25848	172.0
339.22717	169.2
339.26642	301.5
339.75641	31.1
340.20599	25.8
340.23224	169.6
340.27686	50.3
341.24707	2619.6
341.52924	59.5
342.24481	156.5
343.22595	121.3
343.26627	179.2
344.26486	349.1
344.32962	21.6
344.7598	24.6
345.23328	16.6
345.2814	210.2
345.42056	13.2
345.82147	9.0
346.0289	42.0
346.87668	63.1
347.1662	16.2
347.29242	756.8
347.91995	51.1
347.94586	9.2
348.29138	92.7
349.25003	284.3
349.30392	87.3
351.26898	174.3
352.33151	116.2
352.63443	154.7
353.18777	34.7
353.24954	283.2
353.31088	120.5
355.26254	1579.6
356.1344	10.2
356.25909	28.0
357.23776	57.0
357.27774	1178.7
357.36905	12.3
357.5369	11.8
358.2338	202.6
358.38232	27.4
359.25705	835.9
359.28656	341.2
359.35739	5.2
359.51559	32.2
359.59473	28.3
359.83301	13.4
360.25754	44.5
360.93011	20.7
361.23557	173.0
361.31003	289.3
362.24167	94.1
362.32062	79.4
363.12527	108.1
363.24835	193.4
363.28943	123.9
364.29837	16.2
364.60693	28.9
365.19147	104.5
365.26828	273.8
365.32251	61.7
366.24078	19.3
366.28616	52.0
367.26083	522.9
369.2619	33.1
369.30008	89.2
370.22855	96.1
371.26083	143.0
371.30133	18.0
372.1701	136.5
373.27493	670.5
373.34653	20.2
374.23599	28.5
375.03595	28.3
375.25012	134.4
375.29193	134.3
375.32645	1375.0
375.64282	18.2
375.71689	16.0
376.28665	56.8
376.32996	356.5
376.37177	20.4
376.65445	39.3
376.89072	5.0
377.26721	1401.8
377.33694	159.0
377.38956	23.4
377.41748	30.2
378.27444	159.2
379.41989	22.0
380.3132	72.6
382.27704	19.6
382.83478	11.2
384.22461	77.1
386.22394	35.0
387.29178	14.8
388.31903	20.2
389.26761	142.7
389.29514	135.7
390.87698	33.9
391.28558	1145.6
391.3338	191.4
392.30347	13.1
392.34424	23.3
393.005	8.2
393.2677	40.1
393.29608	93.1
393.8541	144.1
396.1355	62.1
399.22763	69.0
399.31857	120.0
399.353	50.0
401.32037	195.9
402.21494	97.3
402.31702	169.4
402.55649	46.3
403.27728	76.5
403.3551	41.3
405.10724	25.2
405.24667	59.0
409.34366	108.9
410.35269	15.5
411.3179	43.9
411.36044	73.4
413.3421	480.4
413.99527	16.2
414.34238	57.0
417.2991	24.0
417.36957	70.6
419.20895	42.1
419.33401	419.2
420.15771	32.6
420.27258	102.0
420.33698	207.5
423.24176	54.4
427.35718	669.6
428.04459	38.0
428.13	13.4
428.35275	20.3
429.34052	84.0
429.36688	104.1
431.34955	293.0
431.75366	59.4
432.36279	31.0
437.34058	2695.7
437.65573	18.8
437.92908	13.0
438.12552	10.0
438.34027	188.3
438.63773	12.0
438.67648	48.0
440.36111	67.0
445.02615	89.8
445.24484	80.4
447.31259	99.5
447.34781	58.5
451.23187	127.6
455.35211	2664.7
455.59164	36.7
455.8436	23.0
456.3421	83.4
456.49722	31.0
459.27216	19.3
459.30734	99.4
459.37158	89.0
460.24963	17.0
461.1528	9.0
463.36652	44.8
472.78552	19.1
473.17081	91.2
473.36124	6032.1
473.46756	10.2
473.60278	36.3
473.67197	195.6
473.71667	40.3
473.7851	68.9
473.8674	15.0
473.90958	26.6
473.95798	37.0
474.07193	14.5
474.19296	14.2
474.36371	1011.2
474.44342	9.1
474.55084	28.1
474.57925	19.1
474.71567	44.6
490.35217	16.1
491.03394	28.4
491.20755	6.2
491.24573	22.6
491.27747	101.9
491.36871	3307.7
491.58038	18.8
491.66217	25.0
491.76627	22.2
492.08032	105.9
492.18723	23.0
492.36423	375.8
492.73666	67.3
493.57669	20.9
493.77884	70.5
525.99078	44.6
557.71216	36.6
574.25128	61.3
575.81116	47.5
599.8255	127.3
636.59045	9.0
646.01337	18.4
662.82019	46.3
669.1897	16.0
698.29614	38.8
707.48865	27.6
869.19159	9.4
949.95685	28.6
966.46283	21.0
982.30048	26.4
1072.72107	117.1
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IEZ
PEPMASS=491.372749
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 56.0622; sirius atomic difference: 4C, 8H; buddy atomic difference: 4C, 8H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IEZ
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IEZ
SCANS=2614
ADDUCT=[M+H]+
EXACTMASS=490.365449328613
FORMULA=N/A
SPLASH=splash10-00dr-4987400000-96b1b9e591f202b754bf
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
38.96349	250.4
39.05502	15.4
39.07864	14.1
41.03929	600.9
41.06806	9.0
43.05414	507.0
45.03428	192.1
46.36639	29.0
49.6942	13.0
50.95267	41.7
55.05451	555.9
56.05911	145.4
57.03341	92.9
57.07043	1090.8
57.42487	9.7
58.07443	132.8
61.0388	33.0
65.51743	30.3
67.05488	1601.1
67.1937	38.4
67.3708	15.0
68.06608	13.6
69.07015	2539.3
69.1114	36.0
69.33419	32.6
71.04936	881.9
71.08528	1401.7
71.13525	9.1
71.18014	52.7
71.33163	30.2
73.0636	114.2
74.09734	329.0
74.12278	19.0
74.15103	6.0
76.07456	115.7
77.08363	153.5
79.05424	1019.2
79.08727	15.6
79.17065	25.2
81.06973	2810.8
81.23749	21.2
81.39125	63.2
81.56378	32.8
83.04951	81.1
83.08549	1078.6
83.12092	12.1
83.47178	20.5
85.06348	535.1
85.09806	102.6
85.45587	11.7
85.48153	42.7
86.06884	217.1
86.10397	13.0
87.04474	471.0
87.08438	8.0
87.36601	41.2
91.0545	401.6
93.05118	49.3
93.06967	1532.5
93.11765	7.1
93.15458	23.2
93.19416	17.3
95.04802	66.5
95.08564	2779.1
95.13351	14.2
95.43733	30.4
96.08844	42.6
97.06387	773.5
97.10099	795.3
97.37425	26.7
98.10375	64.5
99.04404	2288.9
99.07975	2014.1
99.25597	9.0
99.26708	25.8
99.47436	25.4
99.57844	21.0
100.04544	81.2
100.08232	70.0
101.22449	17.7
104.10746	155.9
105.06955	596.0
107.08639	993.8
107.47142	26.5
108.08641	142.7
109.06191	145.3
109.10162	2139.3
109.14151	42.2
109.3605	24.2
109.98108	70.5
110.10056	8.0
111.0787	476.2
111.11451	344.3
112.08289	78.9
113.05652	51.7
113.09539	52.8
115.03921	1070.9
115.07632	215.6
115.39218	10.7
117.05308	161.6
117.06831	397.1
118.0704	40.2
119.06654	93.8
119.08485	1599.7
119.26031	12.7
119.34675	37.1
120.08218	114.3
120.68835	11.2
121.0643	432.2
121.10239	1512.3
121.16632	8.2
121.41914	7.1
122.10376	50.7
123.07986	475.5
123.11652	1751.3
123.16887	14.4
123.40085	9.2
124.02031	75.3
125.0597	2277.0
125.0945	306.6
125.13022	80.6
125.46822	33.1
126.62326	19.2
127.07455	914.4
127.11156	516.1
129.05307	232.5
129.09045	215.2
129.13281	14.0
129.51247	28.1
130.0963	103.0
131.08485	867.0
131.12808	9.1
132.08618	77.4
133.02777	51.7
133.06401	310.7
133.10117	1037.4
135.08041	1787.6
135.11592	1087.9
135.3024	39.8
135.37512	44.0
135.39835	70.7
136.08405	76.5
137.09641	366.1
137.13234	404.7
137.51848	62.7
138.09645	101.2
138.13344	118.2
139.07486	410.0
139.11093	200.4
141.0705	152.1
141.08842	348.4
141.12489	208.4
143.07054	573.9
143.10413	201.1
143.13881	16.0
144.06841	21.1
144.09775	47.6
145.10129	756.0
147.08072	499.7
147.11711	711.4
147.15605	19.2
147.18825	6.4
147.41794	8.3
147.57755	23.8
149.09532	749.2
149.13156	1098.4
149.661	5.3
150.0999	138.7
151.0759	283.0
151.11436	546.9
151.14949	336.1
152.11278	128.3
153.09013	1244.7
153.12895	225.4
153.25098	22.7
155.08264	163.7
155.10576	393.3
155.13852	73.6
155.98384	48.5
157.06482	163.0
158.12369	48.2
159.07881	235.0
159.1174	600.3
159.73325	14.1
161.03731	103.7
161.09563	563.7
161.13231	920.0
161.24146	16.2
162.9429	96.0
163.11093	308.0
163.14819	2433.2
163.34802	35.0
163.40149	6.2
163.50905	32.2
163.67271	44.0
164.11189	128.8
164.14972	67.0
164.63791	13.0
165.09196	209.7
165.13963	8.0
165.1606	232.0
165.47572	10.1
167.08656	74.8
167.10573	984.8
167.16139	9.0
167.39024	14.0
167.42662	6.1
168.05762	64.1
169.09636	83.2
169.12129	233.5
169.17708	5.0
170.10602	107.1
171.07532	17.0
171.12021	221.8
173.09074	98.4
173.1311	854.5
175.11081	234.3
175.14819	1403.2
176.15224	201.1
177.12469	196.6
177.16257	636.0
177.92256	105.3
177.95009	80.0
179.10925	299.7
179.14304	110.8
179.17821	390.8
180.06262	56.5
181.10172	346.2
181.12013	154.1
181.1736	8.0
183.11919	217.5
183.13698	148.1
184.48479	14.0
185.01105	142.8
185.09244	154.9
185.13353	227.4
185.18445	5.0
187.10948	134.0
187.14771	1366.7
187.57079	27.8
187.62492	26.0
188.15189	87.7
189.08693	155.8
189.12465	164.7
189.16339	1068.0
189.33418	37.3
189.51707	40.6
190.16231	92.7
190.33551	10.0
191.07245	149.2
191.10843	221.5
191.14151	221.8
191.1788	623.3
191.2681	25.6
191.6716	20.1
192.10577	130.0
192.25461	26.3
192.31247	13.3
193.09918	88.1
193.12007	503.9
193.19307	323.8
193.52968	14.0
193.97046	164.0
194.12129	81.8
195.07245	75.3
195.11665	455.6
195.13161	298.8
195.1683	22.0
196.17574	67.0
197.02161	76.4
197.09547	168.9
197.13478	196.3
198.10023	100.3
198.1275	14.3
199.11014	212.6
199.14819	982.2
199.36385	21.5
201.12611	400.0
201.16273	878.0
201.87572	15.0
203.10808	15.0
203.14168	310.4
203.1774	251.8
203.57573	57.4
203.98834	144.9
204.18593	43.6
205.03056	197.2
205.11902	215.1
205.15814	2268.6
205.19179	362.4
205.41922	10.3
206.16203	199.9
206.1982	93.1
206.42737	9.4
207.11685	70.2
207.13631	534.2
207.17401	998.6
207.21269	177.1
207.56549	39.9
209.13251	419.2
209.15108	457.3
209.19446	30.0
211.06718	20.6
211.09311	218.3
211.14595	152.0
213.12212	157.9
213.1601	511.1
213.21603	7.4
213.57291	33.0
214.13454	233.3
214.96846	50.4
215.10699	129.8
215.13588	167.1
215.17783	223.2
215.83023	14.3
216.17267	28.0
217.11493	36.9
217.15869	2025.5
217.3159	42.9
217.70934	52.4
218.00253	180.1
218.10811	19.0
218.16106	56.2
219.05293	45.1
219.14311	67.0
219.17336	607.0
219.43356	47.8
219.63429	10.3
220.13791	14.4
220.21049	50.2
221.13063	158.4
221.15115	446.0
221.19232	176.3
221.22276	48.0
222.16374	22.8
223.16896	4265.2
223.27057	6.1
223.42104	16.2
223.48936	41.5
224.04073	57.8
224.15022	55.5
224.53764	14.0
225.04158	119.4
225.1194	45.9
225.1653	372.9
225.36433	20.0
226.94365	60.1
227.14345	264.7
227.17854	480.8
229.11465	53.8
229.16029	361.0
229.19446	481.9
230.16264	139.6
231.13623	501.7
231.17499	1029.0
231.42436	48.8
231.50333	25.0
231.57285	35.0
232.02293	50.6
232.13757	84.0
232.20915	116.0
232.24257	12.2
233.15547	328.3
233.18745	122.3
233.22478	731.7
233.28232	17.2
233.47627	38.2
233.62602	16.2
234.17229	21.2
234.1989	48.0
235.1689	2640.5
235.50128	51.5
235.73952	16.4
236.17213	55.0
236.71046	29.9
237.18446	1717.5
237.73524	31.1
237.80484	20.3
238.18494	150.1
239.02513	29.0
239.0573	103.0
239.10452	7.0
239.14029	218.9
239.17996	327.4
239.52551	48.8
240.03569	16.1
240.18246	72.9
241.12502	79.3
241.15457	325.0
241.19273	528.7
241.65823	23.9
241.9576	15.5
242.2227	44.0
243.13544	264.1
243.17157	110.4
243.20963	362.0
243.88712	17.0
244.17584	30.9
244.98674	94.4
245.15045	288.5
245.18976	726.8
245.224	226.4
246.03398	77.9
246.0643	20.1
246.15938	123.0
246.2007	5.0
247.14258	106.5
247.1707	153.8
247.21129	158.1
247.24152	457.9
248.16496	182.5
248.20184	14.0
249.15221	372.1
249.18355	1216.4
249.27136	12.0
249.61736	10.0
250.12859	21.4
250.18918	192.1
250.49745	22.1
250.67177	8.2
251.14709	16.2
251.201	782.4
252.2054	80.0
253.14699	197.1
253.19524	215.9
253.24574	33.1
255.1356	114.3
255.17044	161.7
255.20984	518.4
255.62537	12.1
257.15332	202.7
257.18625	396.7
257.22845	52.2
258.19769	67.4
259.12897	23.0
259.16895	305.1
259.20532	370.7
260.20059	97.0
261.18631	454.9
261.21149	155.4
261.25638	194.2
261.2966	18.7
263.15921	91.9
263.20084	1087.1
263.29404	58.1
263.55804	29.8
263.81873	30.4
263.87521	13.0
264.05035	26.0
264.18591	13.1
264.36127	89.8
265.15027	207.7
265.18027	175.5
265.19714	245.5
265.21716	228.2
267.15604	48.0
267.2088	184.9
267.47562	42.7
268.09021	52.7
268.17627	218.3
269.14816	123.3
269.17886	57.1
270.19455	79.1
271.16983	114.9
271.20303	360.8
271.23758	79.4
272.06253	24.9
272.46945	15.1
273.2211	228.5
273.26096	64.0
275.15948	158.1
275.19977	307.9
275.27112	40.1
276.07849	162.6
276.17172	58.0
276.20605	36.5
277.21652	571.4
278.22214	82.0
279.10825	30.3
279.15808	98.8
279.22668	241.0
279.94049	20.4
281.19446	126.1
282.2226	85.7
282.24451	74.1
283.16434	116.8
283.20288	255.6
283.24255	148.0
285.18201	316.5
285.21909	73.0
285.25516	133.6
287.19406	128.8
287.23981	263.0
287.26804	135.1
287.3389	36.2
289.16901	91.4
289.21356	247.2
289.45224	21.0
290.10934	25.0
291.15689	27.2
291.19653	79.9
291.22736	406.5
292.16031	42.6
292.2283	115.0
292.3645	11.0
292.8071	107.3
293.14401	19.6
293.17972	29.7
293.20404	115.3
293.44553	65.2
294.19589	81.1
294.2323	134.4
295.20822	417.0
295.24097	350.2
295.3573	16.0
297.11096	28.1
297.18445	170.6
297.22012	482.6
297.26178	210.8
299.1058	63.3
299.18762	153.5
299.23456	588.9
299.26935	136.6
299.91068	9.1
301.20847	207.3
301.25488	163.9
301.28613	60.1
301.85287	42.6
302.99411	147.8
303.19351	185.1
303.22922	31.9
303.68042	33.6
303.81891	23.4
305.11487	100.6
305.22513	383.5
305.24524	583.7
306.03629	5.1
306.12363	81.3
306.23633	93.7
307.20154	310.1
307.25235	352.3
308.12384	95.5
309.22134	459.9
309.25027	365.9
309.59943	17.2
310.19315	147.3
310.26062	8.0
311.23593	218.5
311.27011	113.0
312.10327	28.3
313.21899	408.8
313.25204	506.6
313.28922	200.2
314.29807	22.0
314.33521	31.2
314.99585	31.5
315.22958	665.2
315.2677	303.4
316.11649	91.3
316.23581	164.0
316.27338	69.2
317.19934	107.0
317.25015	1479.4
318.25458	89.0
318.70688	20.4
319.19397	103.0
319.2554	408.5
319.83389	10.0
320.2308	24.3
320.27084	116.4
321.22659	232.1
321.25394	216.1
321.27612	330.4
321.34183	7.2
322.26282	190.3
322.31393	21.0
323.24054	996.0
323.30737	16.0
325.21686	1018.9
325.25323	537.9
325.28665	118.1
325.49112	36.0
325.55606	30.4
325.84509	51.2
325.92639	45.4
326.80597	16.6
327.23065	1084.2
327.62582	32.8
327.82724	24.1
328.05963	60.8
328.21173	73.1
328.23709	283.2
329.24524	579.9
329.28339	400.0
329.32199	92.5
329.65994	11.3
330.24741	6.0
330.29178	39.9
331.26169	603.1
331.30405	85.3
333.23703	45.1
333.27869	963.3
334.16232	66.7
334.22171	11.1
334.28476	165.7
335.23495	621.8
335.26938	252.7
336.13672	180.0
336.24435	100.8
336.2789	94.5
336.59021	47.2
337.15897	42.6
337.25397	234.4
337.78888	18.2
338.27771	88.1
339.02576	13.1
339.23462	787.5
339.2673	1095.4
339.34445	7.4
339.48727	21.0
339.66434	52.4
340.11551	33.0
340.23239	159.9
340.27057	96.6
341.24762	2207.1
341.33514	10.0
342.24698	372.5
342.31491	157.7
343.22614	201.5
343.26407	366.9
343.84543	41.1
344.26416	119.0
345.21036	56.7
345.24017	180.1
345.27789	501.0
345.34787	7.2
345.72455	26.9
347.25409	124.9
347.29449	2031.9
347.37097	12.2
348.29993	185.1
349.15903	40.2
349.25266	116.8
350.22644	27.2
350.79993	40.0
351.19299	20.9
351.24734	49.3
351.27811	169.1
353.24692	377.5
353.27536	125.2
353.96222	19.0
355.17999	97.1
355.26041	1441.4
355.34744	5.0
356.25955	149.0
356.59396	9.2
357.24023	79.9
357.27655	1697.5
357.40213	8.2
357.48749	35.0
357.71448	19.0
358.28613	113.9
358.39697	12.5
358.60287	106.7
359.25824	982.9
359.29034	493.5
359.51562	46.1
360.26129	123.4
361.23691	450.4
361.30972	497.8
361.44357	7.0
362.23459	98.4
362.3013	97.1
362.33679	17.0
363.24872	179.9
364.39883	46.1
365.23669	151.6
365.28159	223.3
365.31622	78.3
365.3681	5.0
367.26135	697.1
369.52817	18.9
370.21927	60.6
371.24796	79.4
371.29416	171.4
371.81113	39.6
373.13968	18.1
373.27499	419.1
373.3042	330.3
374.26297	65.1
374.73434	24.4
375.20145	32.2
375.24255	101.1
375.32587	3493.7
375.53494	7.0
375.66705	106.6
375.83209	42.1
375.88544	12.1
375.97314	16.1
376.32727	442.4
376.67755	11.5
377.14789	123.2
377.26779	2347.1
377.32941	220.5
377.41251	95.1
377.72742	55.9
377.83649	24.0
378.26248	31.5
379.36572	13.0
380.24634	149.7
380.39597	7.0
381.27155	61.0
381.80804	18.0
382.27994	61.8
382.46744	21.0
385.15094	28.1
385.24054	48.0
385.26855	40.7
385.30197	70.3
386.28119	75.8
387.27521	71.5
387.31815	35.0
388.2525	63.0
388.57474	31.4
388.94409	33.2
389.12711	49.0
389.27023	106.5
389.29968	95.7
390.29486	73.3
391.17502	108.5
391.24219	92.2
391.28531	1673.2
391.33832	190.1
392.28293	111.3
393.14362	21.1
393.29837	203.9
394.27524	19.0
395.33289	205.1
397.23779	50.2
399.32666	108.2
399.39111	10.1
401.31815	223.8
401.99326	9.8
402.21741	71.2
402.323	207.0
402.3743	29.1
402.56317	16.5
402.58401	5.0
403.28586	217.0
403.35431	312.3
403.65897	51.0
404.16199	53.6
404.9649	70.2
405.00626	15.2
405.23343	24.2
407.2793	25.3
409.31088	123.0
409.34906	142.4
410.3385	103.2
411.17957	28.0
411.3179	32.1
412.37866	71.7
413.33984	597.2
413.7851	7.6
414.22421	137.1
414.3497	176.0
415.35394	70.4
417.30429	99.0
417.35831	192.4
417.96259	27.4
419.33347	543.9
419.70099	14.6
419.83194	37.2
419.85199	11.1
420.33911	192.2
420.43781	6.1
427.35434	765.4
427.70648	21.0
428.05157	75.0
428.18848	39.4
428.36115	36.1
428.4332	6.1
429.29318	85.8
429.36035	40.4
431.30753	137.5
431.35199	218.8
432.3519	68.9
433.16751	51.4
433.24774	24.0
434.43613	30.5
437.33911	3379.7
437.4317	12.4
437.62689	68.3
437.69623	16.3
438.34201	276.2
438.686	46.2
439.49002	45.4
441.67032	9.1
443.06201	31.1
445.36609	220.6
446.29276	5.2
447.35202	59.5
450.07346	15.4
450.22049	124.6
455.35141	4452.5
455.50949	17.0
455.67206	8.2
455.83185	53.0
455.95496	42.0
456.00687	34.5
456.12592	40.5
456.28925	43.0
456.35461	755.1
456.74985	26.0
457.08438	13.0
457.25964	58.3
458.17795	21.3
459.04062	29.5
459.27283	28.1
460.23471	35.1
461.3511	34.0
464.36957	32.2
471.32919	142.5
472.67105	26.0
473.17102	17.3
473.22672	24.1
473.25949	74.1
473.36218	7347.1
473.60403	56.2
473.66339	20.9
473.8237	57.3
473.87393	28.1
474.06168	12.2
474.1778	28.0
474.26132	16.1
474.36603	621.4
474.44266	6.2
474.93536	21.0
475.24576	13.2
476.36807	8.3
476.60641	9.8
477.2627	84.6
488.94257	84.8
491.06857	43.2
491.36685	4104.4
491.60486	45.7
491.64645	53.1
491.70068	33.0
491.75494	54.6
491.83176	22.0
491.87808	21.0
491.97232	76.7
492.03897	27.7
492.10074	39.4
492.20248	51.1
492.26031	32.7
492.36835	418.4
492.48755	39.0
492.53717	25.7
492.87115	9.8
493.15921	49.1
645.21802	31.1
657.6875	13.5
686.35583	18.7
694.55121	25.2
746.01416	22.7
787.33893	36.2
797.57819	83.2
909.27277	15.4
967.24121	30.1
1005.41608	13.5
1042.58789	19.2
1145.01245	34.8
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IF0
PEPMASS=491.37281
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 56.0623; sirius atomic difference: 4C, 8H; buddy atomic difference: 4C, 8H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IF0
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IF0
SCANS=2615
ADDUCT=[M+H]+
EXACTMASS=490.365509694075
FORMULA=N/A
SPLASH=splash10-004l-1739700000-dca91188eda4a53762eb
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
50.59414	2197.1
50.59449	4166.0
50.59483	5203.8
50.59517	4413.9
50.59551	2359.5
54.32253	2867.7
54.32291	4480.1
54.32328	5121.9
54.32367	4290.5
54.32405	2433.8
54.59624	1857.0
54.59663	3977.7
54.59701	5954.9
54.59739	6245.7
54.59778	4573.4
54.59816	2049.8
59.00618	1373.1
59.00661	3350.8
59.00704	4628.8
59.00747	4348.3
59.0079	2775.3
59.31307	2656.7
59.3135	3822.0
59.31393	4097.5
59.31437	3426.0
59.3148	2220.7
60.80389	3051.3
60.80434	4731.7
60.80479	5194.0
60.80524	4258.1
60.80569	2560.8
61.62711	2148.1
61.62757	4297.0
61.62803	5217.5
61.62848	4366.4
61.62894	2510.9
69.44664	2762.1
69.44719	4572.8
69.44774	5196.1
69.44829	4156.0
69.44884	2170.2
72.18948	2501.2
72.19006	4251.8
72.19064	4908.2
72.19122	4072.9
72.1918	2318.4
74.339	2255.3
74.33961	4038.5
74.34022	5153.7
74.34083	4882.5
74.34144	3332.1
82.39499	2373.0
82.3957	4090.9
82.39641	4734.1
82.39712	3912.4
82.39783	2201.4
83.04728	2507.0
83.048	7891.5
83.04871	15711.7
83.04943	23249.9
83.05015	21038.5
83.05087	12869.5
83.05159	5192.9
83.05231	2009.5
85.06396	2230.3
85.06471	3958.9
85.06545	4767.4
85.0662	4171.7
85.06694	2588.4
87.04243	2991.5
87.04321	6864.9
87.04398	10608.5
87.04475	11538.9
87.04552	8938.1
87.04629	4720.9
87.04706	1432.1
91.8126	1925.9
91.81343	4720.9
91.81426	7081.0
91.8151	7452.5
91.81593	5626.5
91.81677	2937.6
95.08274	1356.5
95.08363	3487.8
95.0845	7992.4
95.08538	13874.7
95.08627	15514.0
95.08714	10438.4
95.08802	4077.1
95.0889	1373.4
107.08251	1942.6
107.08356	7942.1
107.08462	13941.5
107.08566	18276.4
107.08672	14646.7
107.08777	8356.7
107.08882	3302.8
107.08987	1271.3
108.94056	2644.1
108.94164	4408.9
108.94271	5255.6
108.94379	4643.8
108.94487	2885.2
109.09821	2397.6
109.09928	9346.1
109.10036	16731.2
109.10145	21766.5
109.10252	16683.1
109.10361	9441.8
109.10469	2896.0
109.10577	1074.0
119.08192	1669.2
119.08316	4522.1
119.0844	10297.4
119.08562	15029.4
119.08686	12986.7
119.08809	6015.4
119.08932	2601.7
121.09686	2226.5
121.09812	8703.0
121.09939	19677.7
121.10065	31644.2
121.10191	34742.9
121.10318	23646.3
121.10445	11970.3
121.10571	2832.6
122.55711	3393.9
122.55839	5154.0
122.55968	5561.0
122.56097	4328.1
122.56225	2236.8
123.07742	2184.0
123.07871	5177.9
123.08001	7418.1
123.08131	7189.4
123.0826	4666.9
123.0839	1777.2
123.1124	1649.6
123.11369	4863.8
123.11499	12675.7
123.11629	21370.5
123.11758	23801.1
123.11888	15875.0
123.12017	7952.8
123.12147	1791.7
125.09258	2701.3
125.09391	5837.2
125.09524	11404.3
125.09657	13215.4
125.09789	7287.8
125.09922	3850.9
125.10055	1337.4
133.09625	1841.6
133.09772	9197.3
133.09917	17972.9
133.10062	26098.9
133.10208	22914.9
133.10353	13894.5
133.105	5504.2
133.10645	1264.1
135.11304	4721.7
135.11453	12789.0
135.11603	21592.0
135.11751	22900.4
135.119	14884.4
135.1205	7052.0
135.12198	1690.1
137.12712	1580.9
137.12865	4631.2
137.13016	9387.0
137.13168	12848.5
137.13321	12398.6
137.13474	8371.0
137.13626	3663.5
141.08482	1740.9
141.08643	3581.9
141.08801	11521.2
141.0896	21526.8
141.09119	30328.1
141.09277	25563.1
141.09436	14817.7
141.09596	4655.6
143.10231	3951.2
143.10393	8550.1
143.10556	12242.5
143.10718	12160.3
143.10881	8310.2
143.11043	3608.2
145.09753	1714.8
145.09918	4532.7
145.10085	6605.6
145.10251	6264.9
145.10416	3762.9
147.11108	1272.4
147.11276	7140.9
147.11446	14705.7
147.11615	22107.0
147.11784	19913.2
147.11954	11876.2
147.12123	4431.1
147.12292	1802.7
149.12543	1490.7
149.12717	3432.7
149.12889	10493.3
149.13062	18211.2
149.13234	22813.0
149.13408	17027.7
149.1358	9455.8
149.13753	2563.1
151.10558	1129.9
151.10735	3347.7
151.1091	8463.0
151.11087	14163.5
151.11263	14861.5
151.1144	9613.4
151.11615	3667.2
151.11792	1197.3
159.09479	2528.6
159.09668	8678.9
159.09859	18734.7
159.10049	29414.5
159.1024	29229.3
159.10431	17940.5
159.1062	7844.2
159.10811	974.7
159.11002	365.0
159.11192	3937.8
159.11382	9435.2
159.11572	14610.0
159.11763	14740.1
159.11954	6539.8
159.12143	3260.4
159.12334	1060.0
161.11636	2638.5
161.1183	4808.7
161.12024	5876.5
161.12218	5101.0
161.12411	1255.1
161.12581	3222.3
161.12775	11991.3
161.12968	22741.2
161.13162	33034.4
161.13356	29534.3
161.1355	17849.4
161.13745	7255.8
161.13939	1488.4
163.10556	1734.0
163.10753	5496.5
163.10951	9826.1
163.11148	11802.6
163.11346	9883.6
163.11543	5602.9
163.11742	1981.6
163.14113	1767.7
163.1431	4772.8
163.14508	11091.1
163.14705	17692.5
163.14903	16955.0
163.15102	10137.1
163.15298	3736.8
163.15497	1440.2
167.09981	1935.5
167.10185	5178.5
167.10391	9748.1
167.10596	12658.5
167.108	11671.2
167.11005	7503.1
167.11211	3044.2
173.12384	672.3
173.12601	4028.3
173.12816	12462.2
173.13033	21411.8
173.13248	26373.4
173.13464	19231.5
173.13681	10547.8
173.13896	3099.8
173.14113	1433.5
175.14046	893.0
175.14265	3399.9
175.14485	7217.8
175.14706	14546.5
175.14926	12813.8
175.15146	7253.9
175.15366	2906.0
175.15585	972.0
177.12048	2105.9
177.12271	5181.8
177.12495	8001.4
177.12718	8578.9
177.12943	6375.8
177.13167	2942.2
177.15627	2004.6
177.15849	5588.9
177.16074	12243.0
177.16298	18580.2
177.16521	16850.2
177.16745	9989.9
177.16968	3663.2
177.17192	1672.3
179.13655	2686.3
179.13882	5849.5
179.1411	8680.1
179.14337	9243.1
179.14565	7105.0
179.14792	3768.2
181.11552	3722.6
181.11784	6801.5
181.12015	9116.9
181.12247	9226.8
181.12477	6956.6
181.12709	3661.0
185.11111	2307.0
185.11351	5900.8
185.11589	9103.6
185.11829	9354.2
185.12068	6358.0
185.12306	2752.8
185.12546	1816.2
185.12784	4366.5
185.13023	7996.9
185.13263	9394.5
185.13501	7366.1
185.13741	3638.9
187.13911	1127.9
187.14154	7238.4
187.14397	17964.3
187.14639	29531.5
187.14882	31994.6
187.15125	21393.1
187.15369	10599.6
187.15611	2732.3
189.15421	1013.1
189.15668	6147.6
189.15915	18731.1
189.16161	32307.5
189.16408	40259.6
189.16655	29701.1
189.16902	16371.9
189.17148	4383.2
189.17395	654.1
191.17374	3749.9
191.17625	6943.6
191.17876	8403.3
191.18126	6987.8
191.18378	3812.9
193.14978	1862.6
193.15233	4622.6
193.15488	7920.8
193.15742	9406.5
193.15997	7800.9
193.16251	4211.1
194.40356	2258.6
194.40613	4526.0
194.40871	5679.7
194.41127	4980.6
194.41385	3038.6
199.14229	3476.3
199.14496	7824.7
199.14761	10590.7
199.15028	9588.7
199.15295	5811.0
199.15562	2170.8
201.15405	1529.6
201.15675	4594.6
201.15947	10756.1
201.16217	17201.7
201.16489	18233.5
201.16759	12254.4
201.17029	6253.1
201.173	2070.4
203.13885	4187.7
203.1416	6973.2
203.14435	7976.0
203.14709	6429.4
203.14984	3451.3
203.16907	1248.7
203.17181	3255.0
203.17456	9280.9
203.17731	15655.9
203.18005	19131.2
203.1828	14228.9
203.18555	7825.7
203.18829	2672.6
205.1503	2965.2
205.15309	10924.5
205.15588	18988.4
205.15866	24277.6
205.16145	18687.9
205.16425	10720.0
205.16702	3459.6
205.16982	1267.6
207.16914	4322.9
207.17198	6517.0
207.1748	6787.8
207.17763	4955.9
207.18047	2350.6
213.15367	2832.5
213.15662	7976.9
213.15958	14633.4
213.16252	20187.3
213.16548	16764.9
213.16843	9882.8
213.17139	3413.3
213.17433	1193.4
215.16982	2529.4
215.17281	8927.1
215.1758	17328.2
215.1788	25370.2
215.18179	22832.8
215.18478	13642.5
215.18777	5205.1
215.19078	251.8
217.15302	2711.9
217.15605	5874.2
217.15909	8216.3
217.16212	8156.0
217.16516	5816.8
217.1682	2888.6
217.1864	1934.4
217.18944	4518.8
217.19247	6969.5
217.19551	7584.3
217.19855	5773.6
217.20158	2788.3
219.1642	1489.0
219.16728	4168.3
219.17036	9900.6
219.17343	15373.8
219.17651	14666.5
219.1796	6726.6
219.18268	2991.1
219.18575	766.1
219.83669	2798.4
219.83978	4666.2
219.84288	5596.0
219.84596	5107.3
219.84906	3528.1
221.14418	1897.7
221.14731	5081.5
221.15042	8647.4
221.15353	10226.5
221.15666	8582.5
221.15977	4936.1
221.1629	1799.5
223.15744	1324.3
223.1606	3582.8
223.16376	9138.1
223.16693	15277.5
223.17009	16478.8
223.17325	10681.6
223.17641	4947.9
223.17958	1784.0
227.1731	2128.9
227.17635	5426.6
227.1796	7821.3
227.18283	7579.2
227.18608	4959.9
227.18933	1981.6
229.15102	3144.8
229.15431	6150.2
229.15759	7971.5
229.16089	7424.1
229.16418	5017.1
229.16747	2347.8
229.18721	2671.5
229.19051	5076.9
229.1938	6864.3
229.1971	6808.9
229.20038	4807.2
229.20367	2128.2
231.16479	3697.6
231.16814	8100.4
231.17146	12118.4
231.1748	12922.7
231.17813	9736.1
231.18147	4871.0
231.1848	1507.3
233.17822	1337.6
233.18159	3685.5
233.18497	7009.5
233.18835	13050.6
233.19173	8706.3
233.1951	5951.3
233.19849	2824.8
235.1599	2833.2
235.16331	6096.4
235.16673	8480.1
235.17015	8128.8
235.17357	5231.4
235.177	1882.0
239.17522	4222.3
239.17873	6672.7
239.18224	6780.0
239.18575	4538.9
239.18925	1836.9
243.16484	3083.6
243.16844	6705.5
243.17203	8989.0
243.17563	8073.7
243.17923	4737.8
243.18283	1493.3
257.181	3368.0
257.18491	5934.9
257.18881	6669.2
257.19272	4920.5
257.19666	2117.4
281.21695	2024.9
281.22141	4770.7
281.22589	6644.3
281.23038	6203.3
281.23483	3807.1
295.19583	3287.1
295.20065	5212.8
295.20544	5867.1
295.21027	4805.0
295.21509	2808.7
295.22952	3480.1
295.23431	6128.8
295.23914	8203.1
295.24396	8628.9
295.24875	7141.8
295.25357	4461.1
311.24619	2795.2
311.2514	4978.7
311.25662	17180.9
311.26184	54866.2
311.26703	98225.6
311.27225	134628.5
311.27747	112278.9
311.28265	67269.1
311.28787	25668.1
311.29309	6662.4
311.29828	1703.6
321.242	2042.1
321.24747	5475.1
321.25293	9334.5
321.25839	11130.7
321.26385	9558.5
321.26932	5833.6
321.27478	2356.2
329.24225	8281.9
329.24789	5257.1
329.25366	4053.6
329.25934	5832.5
329.26501	20405.2
329.27066	70250.0
329.27634	134257.3
329.28201	196634.8
329.28769	178623.2
329.29333	110316.4
329.29901	47529.5
329.30469	12342.5
329.31036	3565.3
329.31601	2873.7
339.25174	3760.2
339.25766	8719.8
339.26361	12955.3
339.26953	13399.5
339.27545	9833.6
339.28137	4936.5
339.28732	1591.9
347.26651	744.5
347.27267	8132.3
347.27881	16317.0
347.28494	34916.5
347.29108	57745.4
347.29721	76825.2
347.30334	64344.1
347.30951	37649.1
347.31564	12320.7
353.27524	4099.1
353.28152	6143.1
353.28781	6351.1
353.29413	4582.5
353.30042	2095.6
357.25781	1346.3
357.26422	3815.2
357.27063	8730.7
357.27701	14262.3
357.28342	13692.5
357.28983	8402.5
357.29623	3017.0
365.2551	2346.7
365.26172	10020.9
365.26834	36697.4
365.27496	69693.9
365.28159	100668.2
365.28821	89523.3
365.29483	54872.5
365.30145	23021.4
365.30807	6070.9
365.3147	1466.3
367.28363	2071.4
367.29031	5247.7
367.297	6993.5
367.30368	5934.0
367.31033	3056.6
379.2811	3568.7
379.28812	7195.3
379.29514	9933.7
379.30212	9998.0
379.30914	7461.7
379.31616	4003.7
382.68106	2933.5
382.68814	4702.4
382.69525	5427.8
382.70236	4681.7
382.70944	2887.0
383.26367	2198.2
383.27078	12201.2
383.27789	42677.7
383.285	79345.2
383.29214	112849.4
383.29926	98355.9
383.30637	59981.2
383.31348	24762.5
383.32062	6711.7
383.32773	1802.1
397.28134	1378.8
397.28888	4354.6
397.29639	11060.2
397.30389	18393.5
397.3114	20816.5
397.31891	14450.5
397.32642	7581.3
397.33392	1757.1
401.26855	239.2
401.27618	3551.4
401.28381	15564.3
401.29141	38025.1
401.29904	62323.5
401.30667	70769.5
401.3143	49978.1
401.32193	27405.8
401.32956	9029.8
401.33719	2455.1
415.29837	2208.9
415.3064	5252.8
415.31442	7744.1
415.32245	8079.7
415.33047	6072.9
415.3385	3065.3
419.29349	757.6
419.30164	4191.8
419.30978	15143.3
419.31793	29768.3
419.32605	44756.9
419.3342	43258.6
419.34235	27540.7
419.35049	12732.6
419.35864	2826.0
437.29712	1027.0
437.30579	4185.6
437.31448	17894.3
437.32315	57019.7
437.33182	98829.3
437.34048	128949.9
437.34918	100429.5
437.35785	58576.4
437.36652	19843.7
437.37521	5098.0
437.38388	436.8
455.30704	517.9
455.31622	4329.2
455.32544	15487.0
455.33466	45060.3
455.34387	77160.6
455.35312	99071.0
455.36234	76181.5
455.37155	44237.6
455.38077	13844.5
455.38998	3368.9
473.32483	1846.8
473.33459	10254.0
473.34436	28383.3
473.35413	47996.9
473.36389	58357.5
473.37366	42666.2
473.38345	23731.8
473.39322	6728.9
473.40298	778.9
491.32709	3251.7
491.33743	14778.8
491.34775	53145.5
491.35809	108440.5
491.36841	166948.2
491.37875	164550.8
491.38907	105438.0
491.39941	50064.6
491.40976	13530.7
491.42007	3692.2
491.43042	2981.9
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IF1
PEPMASS=491.372894
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 56.0624; sirius atomic difference: 4C, 8H; buddy atomic difference: 4C, 8H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IF1
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IF1
SCANS=2616
ADDUCT=[M+H]+
EXACTMASS=490.365594287109
FORMULA=N/A
SPLASH=splash10-007c-4976400000-f4722ec051ec55687509
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
38.96148	97.6
41.03874	381.0
41.06407	12.1
43.01885	301.5
43.05427	1555.6
43.07862	38.2
44.04916	66.1
46.0653	133.3
55.01754	59.4
55.05419	979.3
57.03306	274.5
57.07014	753.0
57.10632	13.0
62.05873	90.0
67.05404	2024.0
67.08248	40.0
68.05594	84.2
69.06989	2263.6
69.11095	9.2
69.29321	14.1
71.04879	1124.1
71.08517	1279.8
71.39996	32.8
77.03744	193.0
79.05489	622.0
79.98808	30.2
80.05666	85.1
81.03026	17.1
81.06968	5455.2
81.11119	53.7
81.16492	16.1
81.34987	14.0
82.07332	113.4
83.04931	184.2
83.08499	1908.6
83.12472	8.0
85.02732	112.2
85.06521	872.8
85.10133	546.9
85.14122	9.1
85.29214	37.3
87.04327	375.9
87.09361	5.0
89.02067	89.6
91.05412	404.6
91.08752	19.1
93.07002	1839.9
94.07893	45.6
94.77209	7.2
95.04906	173.1
95.08541	2406.6
96.05618	64.5
96.08704	97.8
97.06301	356.3
97.10138	1757.7
97.13963	39.0
97.4688	49.0
97.62	11.1
97.80219	13.0
99.04399	1674.6
99.07964	2343.7
99.11707	35.0
99.18267	10.0
99.31515	57.6
99.40502	23.1
99.4946	34.0
99.51169	18.2
99.59871	11.3
99.68201	18.4
100.08228	103.2
101.05804	98.2
104.10575	342.4
105.07027	1261.0
106.95251	28.9
107.08541	1555.2
109.06297	378.1
109.10115	2319.8
109.15149	5.4
109.32776	12.0
109.52419	17.4
109.76572	72.7
110.06498	171.9
110.10457	334.4
110.16201	6.0
111.07915	732.6
111.11614	591.1
112.12069	213.7
112.15854	14.0
113.05919	401.4
113.09576	702.2
115.03749	557.8
115.07436	61.0
117.06925	432.9
117.11082	11.2
117.70322	8.4
118.0585	34.0
119.08515	965.0
119.13024	11.0
119.79532	17.1
121.06579	332.9
121.10155	1810.4
121.13731	45.3
121.15426	12.0
121.48367	30.4
122.10208	150.6
123.08257	334.4
123.11685	1273.8
123.42796	12.0
123.64928	12.9
124.47236	45.2
125.05878	1497.3
125.09478	279.4
125.13184	145.3
125.20674	33.3
126.06349	151.7
127.07458	1226.6
127.10784	221.1
127.40792	19.2
127.79668	34.2
129.06972	394.2
131.08572	794.4
133.06395	509.2
133.09991	1154.0
133.48357	17.0
134.10344	97.1
135.07976	2643.8
135.11687	1686.3
135.17233	9.1
135.26534	35.0
135.3058	33.5
137.06067	149.5
137.09464	966.6
137.13181	466.6
137.24219	17.2
137.56027	12.5
137.72092	38.7
139.07478	327.6
139.11263	384.1
139.65756	18.5
140.79808	22.7
141.05316	42.7
141.12685	158.4
141.33575	54.3
141.98314	26.1
143.07104	380.9
143.08575	344.8
143.28253	263.0
143.32533	21.1
143.51782	52.8
144.1066	132.4
145.0639	178.5
145.10155	899.4
147.08092	696.8
147.11584	1190.0
147.16013	11.0
148.11931	25.0
149.05864	91.2
149.09499	1193.7
149.13086	574.4
149.54488	20.8
150.10324	46.6
151.07539	17.0
151.11311	130.3
151.14793	300.5
151.24213	40.3
152.16064	32.4
153.0887	836.3
153.12552	66.0
153.55453	56.8
155.08295	204.3
155.10626	553.3
155.15898	5.1
155.24005	66.2
156.10147	108.4
157.06456	175.1
157.08434	214.4
157.09985	223.2
159.06186	143.6
159.11516	437.3
160.12086	42.4
160.9881	50.5
161.09474	397.2
161.1321	2473.5
161.19624	17.0
161.59659	16.4
161.6384	29.9
162.065	120.5
163.07535	186.4
163.11024	861.8
163.14742	2581.6
163.19623	10.1
163.32062	8.0
163.38165	24.9
163.46732	28.2
165.08978	710.1
165.12788	282.8
165.16035	292.1
165.36241	18.5
166.02492	13.0
166.0955	71.9
166.40009	45.9
167.0869	130.3
167.10512	1182.5
167.1449	66.7
167.75169	40.6
168.10602	18.4
168.71082	16.0
169.10217	287.7
169.12016	281.8
170.11845	29.4
171.09503	21.1
171.11295	308.8
171.17238	13.1
172.41216	30.0
173.09818	96.2
173.13379	912.5
174.10146	93.4
175.03392	23.0
175.07004	58.4
175.1127	651.0
175.14845	1749.9
175.1898	55.2
175.30548	20.0
175.74809	44.6
177.08728	12.4
177.1264	199.3
177.16287	829.2
177.28169	6.0
178.09024	193.3
179.10667	864.0
179.14122	555.0
179.17836	143.8
179.4646	23.0
181.09503	17.1
181.12071	299.3
181.48558	17.7
181.85522	55.5
182.12389	77.0
183.11624	367.9
183.16382	25.0
183.64891	41.1
184.07152	160.9
184.12543	110.0
184.23434	9.6
185.00867	22.2
185.09102	146.0
185.12679	254.3
185.52414	8.3
185.60988	6.1
187.14796	2953.9
187.66699	13.1
189.12859	422.4
189.16385	1578.9
189.22375	12.3
189.39957	37.5
189.51637	35.3
189.55826	31.1
189.66937	45.6
190.16481	204.7
190.21103	6.2
191.10753	422.8
191.14148	391.0
191.17868	472.5
191.55482	68.2
192.14784	57.3
192.29402	37.2
192.51067	14.6
193.12123	620.9
193.15895	252.3
193.19485	107.4
193.62682	15.1
195.09494	52.2
195.1368	462.5
195.1749	264.0
197.11139	74.6
197.13162	341.6
199.10756	271.4
199.14694	747.5
199.29918	6.0
199.44238	33.1
199.48087	37.0
200.7439	21.3
201.12781	138.2
201.16423	1120.1
201.48984	83.0
202.03987	72.3
203.14354	379.2
203.17645	528.3
203.21365	14.8
203.45457	67.1
203.49889	21.0
204.04021	29.2
204.14998	91.9
205.15819	1890.0
205.19022	236.3
205.32239	44.1
205.60645	37.9
205.6626	14.1
206.16167	322.8
207.1386	74.2
207.1722	532.2
207.20908	333.2
207.3367	24.5
207.44205	30.3
207.48381	49.3
209.12617	294.6
209.15306	416.9
209.19057	88.9
209.75787	13.8
211.09396	345.7
211.14609	250.5
211.16759	114.3
211.7355	14.4
213.12816	361.5
213.16402	125.9
215.10216	89.9
215.1456	500.1
215.17714	478.6
215.22163	12.1
217.11772	166.8
217.15907	2157.3
217.45709	62.5
218.16394	37.6
219.11163	80.2
219.13261	81.3
219.17412	1594.0
219.20914	608.4
219.26624	9.0
219.36363	14.2
219.4101	34.0
219.58011	11.1
221.08752	206.0
221.15111	700.5
221.18704	185.4
221.22713	86.0
221.68803	74.3
221.8378	11.0
222.18916	81.8
223.10922	163.0
223.16901	2165.1
223.27518	34.4
223.50273	25.1
224.00291	21.1
224.17113	143.8
224.20595	19.0
225.16	18.8
225.67172	59.8
226.93758	55.2
227.14375	124.7
227.17967	327.6
229.11856	81.8
229.1564	1122.5
229.19344	361.6
229.54338	8.0
230.19846	108.6
231.13496	993.7
231.17377	887.1
231.21094	178.1
231.48676	30.0
232.17561	35.8
233.15158	148.6
233.18044	85.7
233.22878	355.1
233.45166	18.2
235.14609	343.5
235.16954	2679.1
235.24164	259.1
235.91077	49.7
236.05898	10.1
236.24611	141.0
237.14894	237.0
237.18472	2313.5
237.41267	42.3
238.04115	109.8
238.17953	27.0
239.14203	427.7
239.18001	547.2
241.15791	116.6
241.19354	618.9
241.24849	11.2
241.40395	31.2
241.88693	31.3
242.16391	141.9
243.13962	621.2
243.17102	451.4
243.20992	234.3
243.45187	23.0
244.21814	33.1
245.15533	474.7
245.18825	1018.3
245.22522	256.9
245.43639	37.6
245.52319	14.2
246.19955	59.0
247.12912	94.8
247.17105	560.5
247.23752	304.4
247.51628	19.8
248.12416	24.0
249.06448	21.0
249.1841	1239.1
249.25446	127.9
249.29988	43.9
250.08298	33.2
250.1456	96.5
250.2718	15.7
250.3481	28.5
251.14972	150.2
251.19637	486.2
251.75325	59.1
251.76971	15.0
252.18315	22.1
253.16182	80.0
253.19382	448.4
253.82533	72.6
254.19832	219.0
255.17346	337.0
255.21217	441.2
255.57431	21.0
257.1564	521.0
257.18848	1178.9
259.16672	480.4
259.2052	132.3
259.24179	54.0
260.20694	56.8
260.24884	69.2
261.15924	106.4
261.1879	267.2
261.22424	115.6
261.25482	176.1
262.22159	35.0
262.2644	45.4
263.20068	1424.2
263.28928	12.9
264.17944	120.0
264.20288	84.8
265.16034	108.4
265.19443	212.2
265.21707	350.4
267.04266	97.2
267.20966	220.8
267.5929	22.4
269.15619	245.9
269.18704	757.7
269.21912	248.9
269.25543	11.2
269.83652	47.8
271.17035	261.4
271.20682	372.6
271.24069	204.4
271.61264	105.0
273.14578	142.5
273.18698	134.9
273.2164	219.8
273.25262	100.6
273.52454	24.0
273.76617	28.0
273.92365	28.6
274.17178	54.5
274.22119	23.9
275.16125	360.6
275.19937	835.5
275.25012	62.3
275.27014	60.1
275.39694	30.7
276.99707	58.0
277.21436	656.5
277.28711	6.1
278.39508	22.2
279.15125	205.4
279.17386	318.2
279.20599	184.1
279.2265	315.0
279.27109	27.1
279.72437	25.9
281.17386	237.2
281.19351	140.1
281.22321	385.5
281.65579	57.7
282.22467	188.8
283.16302	202.0
283.20395	649.8
285.18036	235.1
285.21191	60.5
285.25015	248.8
285.41199	8.0
286.22	159.1
287.19809	204.0
287.23416	439.9
287.26981	121.8
289.00101	84.6
289.18387	73.5
289.21255	884.1
289.759	15.6
290.22211	74.9
291.23196	876.9
291.29404	26.1
291.80469	42.0
291.94067	63.3
293.18143	86.1
293.23196	286.3
294.23318	193.7
295.16553	96.2
295.20865	137.6
295.23282	120.8
296.18127	31.5
296.23407	17.0
297.18561	151.7
297.22171	452.5
297.2572	199.6
297.49854	41.1
299.23492	273.9
299.27325	260.3
299.34372	7.0
301.21228	189.1
301.25391	161.3
302.22491	172.4
303.18219	58.1
303.20081	42.2
303.23499	214.5
303.26874	101.3
304.01263	15.1
305.22287	255.6
305.24512	379.2
306.23065	127.1
306.68036	41.3
307.20361	133.1
307.23209	318.5
307.26923	99.1
307.31213	9.7
308.20087	52.8
308.25406	44.1
309.21716	248.0
309.24954	181.4
311.20331	129.2
311.23633	483.6
311.31979	21.1
312.24283	90.2
312.27588	93.0
313.21872	599.8
313.25229	604.5
313.29678	56.3
313.66733	34.9
314.24756	21.4
314.71005	41.8
315.23334	585.2
315.26761	424.5
315.47937	89.4
316.27158	42.5
317.24554	1360.0
317.39935	28.2
317.58527	25.0
318.24719	98.4
319.21915	132.1
319.26135	378.1
319.37344	45.5
319.69022	52.2
320.24008	103.0
320.40973	7.4
321.21933	283.9
321.25488	114.7
322.25885	112.4
322.2999	13.2
323.23825	648.4
323.27414	274.8
325.21643	556.7
325.25223	705.0
325.32916	6.0
326.0752	12.6
326.22104	89.1
326.24588	59.4
327.2327	1321.8
327.26126	675.3
327.76752	42.7
328.12634	12.5
328.23441	230.5
328.30231	15.4
328.34598	128.0
328.4097	10.1
328.76245	19.5
328.93298	35.2
329.24771	504.2
329.28397	516.9
329.89981	80.6
330.27554	70.7
331.1506	23.9
331.22195	176.7
331.26318	1467.0
331.58728	18.0
331.82779	53.2
332.25934	78.4
333.13422	61.6
333.20117	209.2
333.27914	1015.1
333.36908	5.0
333.52783	10.1
333.71252	35.8
333.85727	30.1
334.24683	34.0
334.28711	94.7
335.15561	58.0
335.23474	294.0
335.49316	17.0
336.27722	232.2
337.01645	17.1
337.24936	437.0
337.28113	193.0
337.45148	5.1
338.25024	80.0
339.22736	390.4
339.26526	902.7
339.56927	22.5
339.78745	12.2
340.08325	17.1
340.38379	6.2
341.24719	4160.6
342.24475	262.7
342.32971	10.2
343.22177	208.9
343.26022	200.5
343.30322	97.2
343.85938	41.1
344.21899	105.3
344.23831	86.0
345.22919	122.1
345.28055	405.4
347.22189	151.6
347.29767	1220.9
347.92108	12.8
347.98013	83.9
349.16443	104.4
349.24768	206.0
349.30359	116.1
349.92719	32.2
350.2468	157.9
350.31854	138.6
351.29221	10.4
352.2663	70.0
353.24319	391.2
353.28149	142.2
354.78244	22.0
355.21783	48.7
355.26303	1021.4
355.49677	23.2
355.58856	8.0
355.74588	16.0
356.02927	15.6
356.26047	102.0
356.28946	50.6
357.24625	344.8
357.27792	1965.9
357.5051	9.3
357.61121	41.0
358.27618	195.0
359.25876	1299.1
359.29355	339.6
359.68427	31.2
359.89679	20.0
360.26215	146.0
360.29868	131.5
361.01974	24.2
361.15665	71.7
361.23959	400.5
361.26938	159.0
361.31009	711.5
362.24811	75.6
363.24231	134.1
363.32077	130.0
365.27094	112.6
366.15817	24.3
366.52423	27.6
367.25357	167.7
367.28458	132.7
368.26749	50.7
369.27298	153.3
369.31604	7.2
370.80167	15.4
371.25238	87.5
371.29221	97.7
372.30655	188.1
373.27438	770.3
373.30893	154.3
374.83975	45.1
375.16397	124.2
375.25122	257.1
375.32529	4771.6
375.75616	52.5
375.85168	59.2
376.33191	333.1
376.4516	32.3
376.5181	23.2
377.2691	2100.3
377.33548	168.7
377.39908	121.8
377.46338	21.0
377.70667	19.6
378.10974	13.6
378.27927	178.1
378.37604	8.0
379.27664	112.3
380.96478	37.6
381.27283	523.8
381.33777	190.3
383.2764	173.0
383.77969	14.2
385.26187	26.3
385.30759	116.0
385.33841	87.1
385.68723	34.2
385.99719	17.7
387.22778	21.3
387.28937	19.1
387.32379	50.5
389.26273	418.1
389.30975	155.4
389.61285	45.0
389.70874	18.2
389.81476	21.3
390.26917	122.6
390.31332	9.0
391.28259	1921.1
394.71927	65.3
395.32309	162.7
397.90036	38.8
398.31537	98.2
399.32465	121.4
401.23047	14.5
401.27582	125.6
401.32242	266.2
402.31625	89.7
403.28455	261.2
403.35959	491.4
403.76288	100.0
404.23694	120.9
404.34909	89.3
409.31134	83.8
409.34225	170.5
409.38727	14.1
410.30478	60.4
411.32401	564.3
411.66928	30.0
412.3237	54.1
412.77759	17.0
413.34027	1022.4
413.85223	42.4
414.00787	31.0
414.34048	9.0
414.67328	18.5
415.31403	201.4
415.38879	8.0
415.68652	28.4
419.32886	972.7
419.41025	39.3
419.78049	29.8
423.39374	22.1
427.00922	74.9
427.35556	1076.0
427.68457	26.2
429.19495	47.1
429.29578	21.0
429.33649	273.8
429.41159	10.0
429.44717	5.0
430.33673	33.1
431.35632	285.5
431.37634	280.7
432.03827	22.3
432.34329	105.0
432.39362	66.6
433.31128	12.0
437.34006	4587.8
438.19675	27.2
438.28775	42.5
438.3457	249.5
439.31009	19.2
439.74866	20.3
440.62442	35.5
441.30698	11.1
441.36844	57.6
445.25766	28.5
445.31168	35.6
445.36557	48.8
447.36508	226.2
447.46896	22.0
448.33835	30.0
452.99518	53.1
455.35193	4145.8
455.52271	20.0
456.03537	131.0
456.14642	59.0
456.35083	420.9
456.43732	5.0
458.41455	36.0
459.2402	116.3
459.73627	174.1
459.82278	34.2
461.27075	20.2
463.37921	58.3
472.61136	186.1
473.27536	11.1
473.36295	8355.5
473.56287	7.6
473.72189	50.8
473.75443	118.2
473.89618	32.2
473.96664	23.7
474.0625	17.3
474.10083	14.3
474.16849	12.0
474.25537	7.1
474.28427	8.2
474.36804	1028.9
474.52066	7.6
474.70337	43.4
474.88055	28.1
475.29877	68.3
475.94211	24.1
476.63275	22.0
486.28616	128.2
486.36188	6.0
491.01581	34.2
491.36566	6338.9
491.54468	12.2
491.76306	64.7
491.83771	46.0
491.88397	21.0
491.93115	13.8
492.03052	14.2
492.08777	140.3
492.16165	21.5
492.20792	93.2
492.31332	122.0
492.37631	435.9
492.58606	24.1
492.69223	109.1
492.77689	24.2
492.81766	46.0
492.96432	18.0
493.00446	27.4
493.37363	25.5
493.46085	64.3
506.36545	25.8
524.36823	80.9
526.2951	50.2
531.98315	7.8
553.66931	18.0
612.97113	89.5
726.10657	23.3
781.93475	50.0
858.15082	21.7
861.33209	33.5
916.30499	48.1
925.40436	14.3
952.48547	22.6
967.5011	23.0
971.78564	14.1
1033.95642	17.0
1047.84595	10.2
1119.33667	21.2
1120.61682	18.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IF2
PEPMASS=491.372869
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 56.0624; sirius atomic difference: 4C, 8H; buddy atomic difference: 4C, 8H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IF2
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IF2
SCANS=2617
ADDUCT=[M+H]+
EXACTMASS=490.3655688557941
FORMULA=N/A
SPLASH=splash10-00di-5986500000-777487edfcb1ad63cf60
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
34.56497	18.1
39.02274	59.8
41.03978	58.1
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43.05466	1404.8
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55.0536	249.0
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67.05462	2034.5
69.03318	170.0
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71.14672	34.0
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73.06448	132.5
73.0817	14.1
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401.81735	18.5
403.2821	176.5
403.32416	100.1
403.36136	53.6
403.99628	75.0
404.35867	46.4
405.03976	73.1
406.26218	37.1
407.32593	202.6
409.26318	66.3
409.31769	95.2
409.34439	319.2
409.76071	99.0
409.89365	103.7
410.34821	102.0
410.38867	16.1
410.93707	38.3
411.20648	50.1
411.32306	79.2
412.22839	24.2
413.29181	60.0
413.34399	688.5
413.47195	31.2
414.34464	112.9
415.2847	45.9
415.34067	37.0
417.29913	192.6
417.3833	9.2
418.22031	267.5
418.30716	5.0
419.33173	744.5
419.40005	37.5
419.56116	45.3
419.73212	10.0
419.81052	7.0
419.98148	22.1
420.29517	14.6
420.33151	67.2
420.35468	43.9
420.40201	8.1
420.65875	23.0
421.78616	19.0
423.35803	56.7
424.16562	169.1
425.81259	58.0
427.31274	7.6
427.35605	672.8
427.45181	8.0
427.54138	29.5
427.60574	12.2
427.6441	99.9
427.83591	19.3
428.19562	21.4
428.34937	28.6
428.85992	44.3
429.32965	88.3
429.37015	124.4
430.29947	14.0
431.35165	433.6
432.01801	7.0
432.22595	54.9
432.35983	45.4
432.56842	145.2
433.23074	265.5
435.10339	77.6
436.36099	22.0
437.3392	2982.2
437.47076	27.7
437.5293	7.3
437.65454	17.4
437.70328	52.1
437.97424	102.2
438.07443	28.5
438.34595	542.5
438.4313	13.1
438.59601	23.6
438.70786	29.2
438.98425	30.5
441.36337	19.0
441.80801	22.1
442.24072	46.5
445.2225	18.6
445.26443	31.2
445.33173	135.8
445.36508	264.2
445.55222	50.0
447.36734	145.3
449.23096	57.0
450.20383	64.3
450.95746	75.4
451.24411	150.3
451.36267	16.1
453.73001	72.0
453.82648	9.4
455.27997	64.8
455.35165	4108.0
455.43433	50.2
455.47974	17.2
455.54291	5.6
455.58374	8.0
455.62827	25.1
455.70468	46.4
455.76913	25.4
455.79904	46.4
455.8381	90.1
455.8663	61.1
455.94409	44.9
456.03662	25.2
456.34674	337.4
456.76935	28.8
457.25562	18.1
458.11261	32.4
458.7962	190.6
458.87863	16.1
458.93753	5.1
459.23553	37.1
459.3399	24.1
461.42685	19.1
461.85504	49.0
463.3728	22.5
472.07498	21.2
472.97449	17.2
473.16934	295.3
473.25824	171.0
473.30652	97.2
473.36182	7292.7
473.47934	14.8
473.58963	9.8
473.64423	64.8
473.67569	57.8
473.76144	56.3
473.85062	29.4
473.92148	51.1
473.98846	39.1
474.04907	8.0
474.13995	27.2
474.19421	62.5
474.24203	23.8
474.29834	41.1
474.36761	468.0
474.73056	56.0
474.88287	25.4
474.9657	30.2
475.24707	43.0
475.31448	138.1
481.33038	23.3
490.35254	23.9
491.24026	168.6
491.3017	330.0
491.36783	4537.1
491.69458	34.4
491.74695	17.1
491.87424	44.8
492.00922	33.7
492.11743	24.7
492.25586	132.8
492.36716	562.7
492.40433	111.2
492.72955	64.7
493.44498	17.2
521.13074	17.8
526.22351	13.4
577.75598	25.1
577.78717	6.1
591.56268	15.1
615.16711	268.2
615.25519	19.7
698.39685	34.5
702.11737	72.4
832.11249	7.0
908.29449	5.0
998.84302	34.2
1043.15015	14.0
1105.30798	87.5
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IF3
PEPMASS=491.372916
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 56.0624; sirius atomic difference: -1C, 8H, 2N, 2O; buddy atomic difference: 4C, 8H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IF3
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IF3
SCANS=2618
ADDUCT=[M+H]+
EXACTMASS=490.365616481712
FORMULA=N/A
SPLASH=splash10-00dl-4977400000-7925358dcb303fc819db
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
38.96225	84.7
41.03904	128.2
43.05557	911.5
43.08516	19.0
43.14159	13.2
46.06459	31.1
55.05408	1050.8
55.09663	25.0
55.36541	19.1
55.47851	28.1
57.03329	276.5
57.07031	419.5
59.04983	125.2
67.0544	1411.2
67.08469	25.6
67.1906	15.0
67.30627	28.2
69.03243	245.2
69.07031	713.9
69.10138	15.0
69.22418	39.4
71.04896	816.5
71.08575	628.6
71.33914	44.8
72.08815	80.4
77.03648	57.0
79.05383	478.4
79.29004	18.4
79.58359	35.5
81.07027	2118.0
81.25581	34.0
81.28423	12.0
81.30939	66.3
82.07188	100.3
83.08532	998.3
85.10124	276.2
87.04424	247.6
87.07738	7.0
91.05441	460.3
91.08346	27.6
93.06953	1039.4
95.08527	1514.0
95.46423	31.1
95.62607	32.9
96.09258	9.2
97.06466	331.2
97.10258	838.1
97.3593	12.1
97.38737	28.9
97.5727	37.3
98.07038	341.3
99.0425	996.9
99.08068	996.9
99.46366	25.4
101.0594	270.5
101.0899	18.1
104.10382	11.9
105.06942	355.6
105.11171	15.2
106.07055	180.1
107.04801	225.9
107.08433	1380.6
108.08798	59.0
109.06397	116.7
109.10097	1122.7
109.14269	16.0
109.1908	21.9
109.2626	14.0
109.62353	32.2
111.04443	85.7
111.07995	274.0
111.11846	279.5
111.17161	6.2
113.09424	22.0
113.21632	12.4
113.40881	26.0
115.03917	212.1
115.07433	134.5
115.1187	32.2
115.13369	29.9
115.16354	25.0
115.34106	21.8
115.5146	30.3
115.95786	152.8
115.99035	5.3
116.04596	33.0
116.07378	43.8
117.05452	171.8
117.071	507.8
117.11449	23.3
119.0844	482.0
120.08537	83.4
121.06512	123.6
121.10138	544.0
121.14383	8.0
121.24673	23.1
121.2771	7.0
121.40392	33.8
123.07709	34.7
123.11633	1852.6
123.71341	13.1
125.05925	567.4
125.09535	174.5
125.13261	83.2
125.20314	23.0
127.07531	745.7
127.11063	24.0
127.2299	24.4
127.74932	13.6
127.83564	20.2
129.06952	78.1
129.39407	10.7
129.47258	15.0
131.08438	427.2
132.28928	5.0
133.10107	918.6
133.14641	23.4
135.0806	885.6
135.11768	593.3
135.22929	12.4
135.49774	26.3
136.12042	35.1
137.06087	252.6
137.09793	629.2
137.13048	203.7
137.23517	30.0
137.40161	25.7
139.07109	86.9
139.1087	52.6
141.08803	115.6
141.12518	241.7
143.0686	316.9
144.08876	68.0
145.09839	746.7
146.97287	239.1
147.08029	641.0
147.1145	442.0
147.4375	27.7
149.09529	881.9
149.13278	351.6
149.33305	8.1
149.35811	6.0
149.46332	6.3
150.02113	31.7
151.07501	270.8
151.11058	371.0
151.14775	116.9
151.32378	30.0
153.09137	933.9
153.12537	219.9
153.17749	5.1
155.10712	193.9
157.06255	14.5
159.11676	487.7
161.09453	190.2
161.13336	462.0
163.10797	200.1
163.14757	1164.4
163.19394	17.6
163.32991	35.7
165.08885	126.7
165.12645	289.3
165.16057	113.5
165.27211	27.4
166.09282	48.5
166.12885	202.0
167.10518	392.5
167.66035	8.0
168.05821	76.7
169.09978	59.1
170.09619	20.1
171.07726	35.1
171.1026	184.9
173.09616	123.6
173.13016	345.5
173.16759	16.0
174.0237	45.3
175.11147	178.7
175.14783	950.0
175.95035	16.3
177.12221	253.2
177.16234	661.0
179.07872	43.6
179.10858	284.4
179.13966	141.3
179.17635	66.0
180.81445	17.9
181.12195	262.0
181.15663	232.2
183.11514	123.3
184.0706	95.7
185.09407	75.4
185.1326	187.0
186.11795	12.0
187.11418	107.0
187.14565	916.4
187.19612	23.3
187.95692	145.1
188.25893	49.3
188.32069	28.0
189.12726	334.1
189.16263	888.7
189.20441	22.7
189.35283	5.0
189.3889	7.2
191.09763	66.7
191.13939	343.4
191.17865	471.6
191.24782	33.0
191.5571	49.6
192.14374	105.0
192.18411	65.2
193.121	527.9
193.19534	423.4
193.96899	138.4
193.99545	7.6
195.11432	263.4
195.17581	105.5
197.00465	54.0
197.09959	70.8
199.14774	586.5
201.13043	36.7
201.16168	388.2
201.96956	89.3
202.16278	132.2
203.14233	423.9
203.17703	328.8
203.7029	38.1
203.95078	68.1
204.3213	10.9
205.11998	44.1
205.15948	1668.0
206.00531	41.8
206.16304	148.6
207.13737	408.1
207.17168	236.4
207.20204	52.0
207.43237	16.1
207.98375	115.0
208.01378	6.0
209.12891	67.0
209.15187	235.6
210.16101	22.8
211.14937	177.4
213.12708	164.9
213.15662	71.4
215.1411	177.0
215.17487	124.3
217.12227	231.9
217.15828	1038.7
217.19165	146.0
217.21747	66.2
217.96664	36.3
218.00748	53.3
218.1198	80.0
218.19484	264.3
219.13725	212.9
219.1729	209.9
219.20609	138.9
219.25613	10.0
219.31795	19.6
219.57294	5.6
219.8745	31.5
220.17583	107.1
220.20981	9.0
221.14984	143.4
221.18489	39.4
223.1696	1911.7
223.62445	20.2
224.17618	47.4
225.1618	32.5
225.22299	121.0
226.22096	49.0
227.14323	145.7
227.17607	225.2
227.2103	27.3
227.23686	5.0
227.99751	13.1
229.11819	141.9
229.16574	140.3
231.03783	23.1
231.13998	647.8
231.16945	284.0
231.21228	35.6
231.51883	23.7
232.17767	115.4
233.12518	134.5
233.18835	162.4
233.22206	28.8
233.91367	70.9
234.1369	79.6
234.15851	42.1
235.16823	1881.1
235.21976	31.0
236.17322	62.5
237.1597	177.6
237.18665	485.8
237.45616	38.7
237.5419	22.3
238.18925	58.9
238.85149	42.3
239.1398	346.6
239.17584	252.1
240.1754	37.5
241.16208	37.4
241.19562	395.0
242.20427	21.9
243.14	276.8
243.17311	292.4
243.25697	8.1
244.00281	114.6
244.14215	60.2
244.17528	79.0
245.15715	98.8
245.18805	290.3
245.62265	50.2
246.18942	51.2
246.23308	21.0
246.86002	44.1
247.16924	284.2
247.24319	54.2
249.15135	195.3
249.1806	946.5
249.28197	7.0
250.03053	128.6
250.18398	73.6
251.13568	75.0
251.16879	23.0
251.20108	497.6
252.18942	25.1
253.08513	61.1
253.19342	241.7
254.8472	13.2
255.13739	163.3
255.17258	285.2
255.20474	188.1
255.26096	5.5
256.17575	26.2
257.15277	189.1
257.19125	431.2
257.21909	83.1
258.14722	60.6
258.2518	21.6
259.17096	103.3
259.202	105.8
260.05316	39.4
260.08112	50.0
261.15109	116.2
261.18539	143.2
261.2193	92.7
261.2511	234.8
262.18991	54.0
263.09219	13.2
263.1687	19.7
263.20193	482.1
263.80493	63.8
265.19684	420.5
265.66296	10.1
266.23087	9.1
267.168	134.7
268.06027	45.7
268.17303	54.0
268.20834	34.0
268.90256	58.5
269.14911	75.0
269.18533	139.4
269.21988	268.7
271.172	113.1
271.20819	125.0
271.23569	59.3
272.20898	18.2
273.17807	57.8
273.22131	97.0
274.03165	37.4
275.16599	92.3
275.19635	151.3
275.27072	33.3
275.68631	10.0
275.9173	12.0
276.09946	41.7
277.10294	83.0
277.12247	73.8
277.1788	267.1
277.21603	500.3
277.43283	6.0
277.56393	13.3
278.08194	46.3
279.15369	46.2
279.2323	60.1
279.81931	61.6
280.15909	63.0
280.19681	44.7
280.22592	26.0
281.18854	100.0
281.22525	209.2
281.29016	5.1
281.36807	37.3
282.22827	93.5
283.17752	35.4
283.20578	162.8
284.8447	107.2
285.23563	93.1
285.25098	104.3
285.67212	70.0
287.16284	179.5
288.64041	7.4
289.21603	165.5
289.59357	70.2
291.20697	149.0
291.23138	475.2
293.22296	50.8
293.24661	151.2
294.0936	163.4
295.20834	81.8
295.23154	47.2
296.89273	94.1
297.16449	32.2
297.22153	82.1
297.25674	225.2
299.19995	123.0
299.2417	186.4
300.2356	9.1
301.21021	539.0
301.27899	14.1
302.10245	73.1
303.22876	186.0
304.20255	22.4
304.26816	60.0
305.17395	189.0
305.22385	298.1
305.24689	464.8
305.3428	8.1
307.22339	38.3
307.26318	173.4
309.22437	61.9
309.26062	108.7
311.11887	39.9
311.20499	173.0
311.23224	69.3
311.27179	22.0
313.21887	520.0
313.24884	312.9
313.28833	150.0
314.24924	14.9
315.22644	282.5
315.26895	415.0
315.47018	26.6
315.58139	39.4
316.23608	101.8
317.24411	1038.6
317.31552	15.1
319.2579	242.6
321.22525	142.8
321.2572	175.4
322.25009	97.9
322.27594	112.5
323.23273	196.0
323.27194	162.6
324.8147	71.6
325.17447	20.5
325.21667	242.0
325.254	66.2
327.22858	601.4
327.26257	235.7
327.49115	45.0
328.23453	41.9
329.20374	153.2
329.24689	397.1
329.27859	145.8
330.23691	42.9
331.19586	66.0
331.2438	187.0
331.26251	297.4
331.29138	224.8
332.15945	131.9
332.22488	27.0
332.27277	123.2
333.12241	56.0
333.23901	75.0
333.27841	1310.7
333.3446	26.1
334.1626	78.1
335.2334	131.5
335.26581	147.9
335.48813	31.2
335.61377	19.0
336.23093	75.8
336.9928	59.1
337.24997	152.1
337.29922	43.4
338.66852	6.0
339.22641	115.1
339.26892	424.0
339.33636	6.5
340.36533	11.0
341.24597	1906.1
342.24942	50.2
342.85989	31.8
342.98798	11.0
343.22421	155.9
343.26385	342.5
343.56796	23.9
344.22241	24.5
345.22964	155.7
345.27643	211.3
345.43323	23.0
345.61069	58.9
346.23718	127.0
347.25427	363.8
347.28983	792.1
347.36197	16.0
347.45364	101.2
348.30252	49.9
349.19211	9.1
349.24203	350.3
349.30908	21.0
349.58221	15.0
351.05936	19.0
351.26355	49.4
353.2471	215.2
355.26331	758.4
355.58942	68.0
355.6752	7.3
355.8913	26.2
356.26813	26.6
357.24292	54.8
357.27591	1198.7
357.37549	5.1
357.80951	13.1
359.01486	20.0
359.25516	450.9
359.28729	198.4
359.57462	21.6
359.65375	27.3
359.76587	40.0
360.01038	73.2
360.25528	257.4
361.23367	52.7
361.27002	69.6
361.31503	103.0
361.9194	72.4
362.96542	8.2
363.25238	301.2
363.89844	37.4
365.33157	50.7
367.22937	108.5
367.26245	102.7
368.33646	18.2
369.32007	38.3
371.2326	136.9
371.30042	44.3
372.3009	149.0
372.61554	16.2
373.24066	45.6
373.27512	698.0
373.35159	8.0
374.52817	132.0
375.24701	217.7
375.28494	238.3
375.32632	2342.6
375.4133	21.0
375.70499	32.3
375.73026	51.8
376.32288	89.3
376.40445	27.6
376.79657	99.7
376.8302	53.8
377.16724	55.3
377.20776	59.0
377.2673	1600.4
377.34	148.1
377.52664	12.9
377.72122	62.0
378.2728	189.6
378.9726	8.2
381.27832	75.4
381.34726	84.7
382.28348	21.1
385.26956	160.1
385.302	106.2
385.72159	85.2
385.80847	95.6
389.26364	70.3
389.31406	152.4
389.36005	38.0
390.27347	108.1
391.28635	591.3
391.43323	39.9
391.79984	22.0
392.28076	41.2
392.74048	53.3
395.28757	99.8
395.32101	128.7
396.94785	94.2
397.81122	19.2
398.12054	24.3
400.98764	67.5
401.32175	40.1
403.28436	281.4
404.36246	81.0
409.31195	77.2
409.34848	90.2
411.32617	173.2
412.22421	90.6
413.33832	428.7
414.22324	102.9
414.27921	54.9
414.34384	29.4
417.18964	101.2
417.25613	7.1
417.37137	125.2
417.79639	9.4
418.82166	28.9
419.22778	122.0
419.26926	42.0
419.32913	376.3
420.32373	169.1
420.38757	9.1
423.37323	16.0
426.10666	17.4
426.86536	51.6
426.94153	52.4
427.21765	22.0
427.31793	24.9
427.3558	309.9
427.58389	11.0
427.82339	84.9
427.88657	28.4
428.36026	37.4
429.36185	64.0
430.51559	14.0
431.34763	124.5
431.88995	10.9
437.34192	1858.8
437.44684	19.5
437.69229	8.4
438.03088	54.1
438.12531	28.0
438.19073	27.0
438.35107	56.0
438.54004	9.4
439.10989	46.9
442.37344	81.6
445.02725	52.1
445.35965	27.4
453.04834	13.0
455.35156	2679.3
455.42764	18.0
455.71017	36.9
455.93329	27.0
456.08151	18.6
456.15384	41.5
456.35687	282.8
456.42258	6.1
456.69012	28.9
457.25729	155.4
458.22427	82.0
459.04059	11.0
459.30157	95.4
459.33957	34.3
460.24091	62.4
460.30151	33.0
473.36139	4709.7
473.52191	37.6
473.60214	16.0
473.71567	45.0
473.77115	10.3
473.84433	32.4
473.99704	15.4
474.16757	82.9
474.27115	120.5
474.3649	604.6
474.45013	11.3
474.96512	15.3
477.95169	23.3
479.33319	15.1
480.32343	5.0
491.06055	23.2
491.12424	30.2
491.36243	2558.7
491.45657	64.5
491.63116	15.6
491.66953	15.0
491.71051	31.6
491.978	7.1
492.08783	77.1
492.2142	111.8
492.36646	564.1
492.58755	30.3
492.95908	9.6
499.07663	21.1
519.09509	25.5
555.32996	19.9
589.27429	122.9
596.77051	37.2
790.93341	27.7
995.92816	14.7
1035.62549	40.6
1051.37024	20.6
1102.06055	12.5
1119.01453	53.1
1124.27881	26.3
1196.49609	60.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IF4
PEPMASS=491.373173
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 56.0627; sirius atomic difference: 4C, 8H; buddy atomic difference: 4C, 8H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IF4
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IF4
SCANS=2619
ADDUCT=[M+H]+
EXACTMASS=490.36587276001
FORMULA=N/A
SPLASH=splash10-00di-3987400000-cd6cf8c9125e0f00b6e8
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
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43.05424	342.0
45.03411	246.4
45.05427	13.1
55.01673	54.1
55.05404	502.2
55.15606	22.4
57.03456	88.8
57.07117	281.1
57.10484	13.0
58.07397	122.1
67.05511	703.9
67.08867	12.1
67.25269	42.6
69.07067	834.0
71.04846	166.0
71.08556	845.0
71.12328	9.1
71.21722	14.4
73.61107	17.2
79.05176	32.0
79.20058	16.9
81.06988	958.4
81.10896	10.1
81.38148	15.0
83.08527	526.2
83.12241	12.1
83.15199	23.0
83.67499	8.0
85.06322	166.6
85.10007	401.1
87.04507	166.2
91.15646	40.5
91.31411	20.5
93.06864	826.5
95.08484	641.2
95.30209	21.1
95.44887	33.3
95.46424	29.4
95.67637	67.1
95.70195	40.2
97.06266	338.3
97.10235	426.6
97.70663	55.0
99.0427	635.3
99.08072	696.4
99.24883	23.9
99.37359	22.2
100.08314	339.9
105.06983	179.6
105.10091	13.1
107.04893	24.8
107.08562	704.0
109.02631	53.1
109.06429	129.9
109.10085	1033.7
109.14624	22.3
111.1138	66.3
112.12209	47.1
115.03899	349.1
117.07115	203.1
119.08546	156.4
119.19807	37.5
121.04609	87.6
121.06211	225.9
121.10089	388.4
123.07954	175.1
123.11617	1893.5
123.49179	30.8
125.06035	188.4
125.09753	140.1
125.13199	226.3
127.07467	200.3
127.2742	10.3
127.38384	10.1
128.07565	65.5
129.06927	31.6
131.08481	633.0
131.3988	10.2
132.08519	45.5
133.05914	207.4
133.09898	173.8
135.0807	727.3
135.11516	300.4
136.07985	50.4
137.09521	390.8
137.13347	415.3
137.99391	16.7
139.07111	89.0
139.10764	132.3
139.63205	18.5
141.08853	142.0
143.10448	270.9
143.14851	21.7
143.67322	21.0
145.09908	378.4
145.25565	35.8
147.07887	232.4
147.11581	263.2
147.37167	27.1
148.11508	40.7
149.09525	310.5
149.13216	492.2
149.39606	14.4
151.07179	198.1
151.1158	114.1
151.14929	198.3
151.19545	16.2
153.09039	508.2
153.12485	80.1
154.04428	199.4
154.09389	67.8
155.08141	48.4
155.10664	176.5
157.07703	57.6
157.09944	198.2
157.1234	72.1
157.16116	123.8
157.21066	10.0
157.2589	27.2
159.0779	241.8
159.11464	258.9
159.16136	16.1
160.08485	65.4
161.09537	333.7
161.13148	603.2
161.16891	20.1
161.19032	10.0
162.13268	60.3
163.11038	259.7
163.14723	1408.9
165.02017	244.6
165.05463	22.0
165.08846	252.1
165.16408	165.1
165.28282	13.8
165.81924	26.0
167.10678	245.9
167.1431	91.0
169.09529	33.0
169.1226	52.3
171.0777	77.3
171.09912	338.0
171.11452	593.9
173.09821	102.0
173.13217	563.3
173.18008	12.6
173.42773	41.5
174.13722	128.7
175.10815	170.0
175.14592	877.2
175.55928	5.0
175.95364	172.0
175.99721	6.0
177.09096	82.6
177.15437	131.2
178.12604	50.4
179.08005	97.8
179.10701	54.8
179.14294	313.3
181.1214	331.4
182.06549	24.7
182.91498	66.2
183.11401	142.9
183.1407	23.0
184.0668	97.9
184.11592	13.1
185.07568	66.2
185.13441	78.1
187.1152	39.3
187.14795	686.7
188.153	18.6
189.12813	109.0
189.15907	349.3
189.19341	10.6
189.43422	27.1
191.10349	150.7
191.14198	25.0
191.1768	98.9
193.12442	205.4
193.19171	128.7
193.45192	17.1
193.96678	88.3
195.11163	105.5
195.13573	40.3
195.17496	40.9
195.25537	25.1
196.11769	126.9
197.08727	47.2
197.13353	122.9
199.1125	45.4
199.14357	233.8
200.14984	20.1
201.12598	138.0
201.16553	301.3
202.54802	9.0
203.1044	35.1
203.1431	394.4
203.17822	330.0
203.98558	65.1
205.15785	1145.8
205.97238	27.5
206.1572	62.9
207.10837	80.9
207.12691	50.0
207.17731	154.0
207.70834	12.7
207.97951	181.6
208.02374	11.0
208.17383	117.0
208.20441	36.0
209.14938	79.3
211.09456	37.0
211.14005	21.0
213.13591	92.0
213.16312	523.7
213.30322	30.5
214.16608	82.3
215.1778	227.0
215.21718	14.0
217.15776	803.1
217.19389	247.6
218.00487	99.0
218.15929	98.9
219.13606	70.9
219.75752	57.4
220.17876	36.1
221.15009	233.0
221.19025	103.7
221.22005	109.4
221.38412	65.8
221.99907	92.0
222.04552	12.1
223.10909	34.3
223.16878	1952.8
223.22386	23.0
223.99321	77.0
224.12476	53.5
225.06741	40.7
225.12494	42.1
226.04314	59.1
227.14006	248.4
227.17818	350.4
228.15509	7.0
228.18706	57.1
229.11867	43.1
229.1613	134.8
229.19501	143.6
229.8654	17.4
230.19911	65.1
231.13554	312.8
231.17163	499.4
231.21104	103.5
232.01929	242.2
232.13359	20.2
232.17014	63.1
232.64714	48.2
233.22246	355.0
233.34138	19.1
234.98422	177.2
235.16818	1509.8
236.1293	56.0
236.17183	135.1
236.21184	103.6
236.38554	42.4
237.18387	1361.7
239.14156	130.1
239.18475	69.4
241.15767	101.0
241.1924	385.2
242.19673	105.3
243.13573	134.7
243.17717	66.2
243.20992	169.3
243.39273	36.9
243.65816	31.0
245.18747	164.7
245.22488	83.1
246.03093	91.2
246.19157	136.2
246.24467	7.0
247.13219	223.2
247.1658	573.2
247.24059	62.8
248.17062	85.4
249.18242	458.9
249.218	242.4
249.2654	20.0
249.5455	27.8
250.11229	105.4
251.1357	67.5
251.20033	421.4
251.74203	12.0
252.98509	36.5
253.15674	109.0
255.17506	77.6
255.20782	118.1
255.25803	132.0
255.29141	12.0
257.08234	33.3
257.15118	235.1
257.18692	362.5
257.24603	8.1
259.1636	143.6
259.19974	23.3
259.24081	82.0
259.25772	23.0
260.05301	24.0
261.18237	656.2
261.2652	8.0
263.20267	319.4
264.20264	38.1
265.14728	7.0
265.17404	100.8
265.20718	66.0
267.17691	7.2
269.14352	60.2
269.19049	177.2
269.22339	74.5
271.16318	141.2
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271.46484	85.0
271.71634	21.0
273.14609	75.9
273.17993	81.1
273.21814	61.0
273.61719	38.5
273.6402	36.1
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275.20557	54.9
275.27405	112.6
275.31677	9.0
275.82733	19.8
277.21149	330.6
277.68195	25.4
278.20941	26.0
279.20447	137.1
279.81113	28.5
281.18915	133.0
281.22253	108.1
283.16611	25.4
283.20828	65.1
283.23566	151.5
283.30206	6.0
285.1048	16.2
285.18149	154.8
285.21521	37.6
285.25574	77.6
287.19284	174.7
287.23703	70.1
287.2713	97.6
289.22058	128.2
290.1416	49.0
291.21298	148.2
291.56601	42.6
292.22726	40.2
293.17398	49.4
294.75327	6.1
295.20093	94.2
295.24155	165.6
297.26019	24.0
299.2243	91.2
301.20856	39.5
301.26083	42.5
301.28485	16.1
302.08234	65.0
302.25745	99.0
303.23508	158.7
303.29953	8.0
305.2092	148.3
306.03043	55.4
306.12357	279.8
307.19946	182.0
307.23773	170.4
307.86359	42.5
309.21817	313.0
309.25134	162.8
309.30527	8.0
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311.23587	75.3
311.27206	130.0
313.21521	174.9
313.25043	179.0
314.25443	39.9
315.2319	405.0
315.27066	268.8
315.82318	21.3
317.20807	75.0
317.24481	554.7
317.28265	99.1
317.42416	21.1
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318.5784	50.0
319.24658	141.2
320.26129	63.6
321.21552	27.3
321.25378	163.1
323.24188	92.7
323.27634	123.7
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323.38815	16.0
324.23944	97.0
325.21893	351.7
325.2522	147.7
325.28265	32.7
327.22711	204.8
327.26379	56.3
328.23511	97.2
328.27563	17.0
329.24567	369.8
329.28391	186.0
329.60892	13.1
331.26367	166.7
332.14581	64.3
333.27637	331.4
333.6582	56.8
333.82755	48.9
334.15454	193.2
335.26865	153.2
336.49469	48.9
337.17172	55.9
337.25546	499.0
337.60913	44.6
337.73001	12.6
338.23929	54.6
339.26785	563.7
339.34674	7.0
339.74371	74.9
340.28595	55.5
340.53314	23.6
341.24857	1321.7
342.21536	31.5
343.24536	106.0
343.26495	64.1
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345.23929	68.8
345.2717	92.0
347.25888	92.3
347.29623	385.5
347.37476	5.0
347.5433	38.1
348.30246	99.0
349.24643	102.3
349.86887	255.3
350.25345	53.3
351.18146	11.1
351.30057	28.5
353.24521	215.6
353.28555	101.0
355.26117	751.5
355.73364	21.2
356.26514	32.0
357.27426	525.6
357.31342	85.9
357.80933	41.0
358.28427	159.4
358.3555	8.0
358.52731	69.9
359.25586	200.5
359.28934	81.8
359.32004	139.5
359.3898	5.0
360.25909	148.2
360.29419	80.5
361.23315	86.4
361.2702	102.6
361.30722	257.7
361.35046	25.2
362.2377	9.3
362.31195	61.1
363.26416	99.6
364.93832	68.2
365.2623	46.7
366.24829	169.2
366.32388	6.1
367.83783	17.0
368.09042	28.0
368.26236	47.4
368.43167	29.8
371.25882	36.6
371.28317	27.2
373.27225	233.0
373.91205	38.1
374.28201	54.2
375.05106	47.8
375.2471	212.7
375.28778	379.7
375.32721	1567.8
375.43964	6.1
375.54114	19.0
375.87122	12.2
376.11417	7.1
376.228	47.6
376.26138	66.6
376.31738	93.1
377.21436	40.3
377.27005	1232.1
377.34241	27.2
377.36966	18.5
377.5538	23.8
377.81549	36.1
378.26828	284.5
378.3363	10.0
378.7186	28.4
379.27734	48.3
381.2767	33.5
381.72885	27.8
381.96979	17.9
383.86981	81.3
385.69049	11.0
386.18393	47.1
387.06842	169.8
387.13989	9.4
387.31085	78.0
389.25699	27.0
391.2865	520.9
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392.26108	19.2
393.05341	24.3
395.33188	20.2
398.01395	40.6
398.75537	54.7
399.32529	101.9
401.27292	60.1
401.30261	33.2
403.2406	102.1
403.27957	199.2
404.78391	49.2
405.88358	13.1
405.9957	56.8
406.02451	28.2
406.30939	105.9
407.17044	52.2
409.30496	59.0
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411.32892	76.7
411.36737	8.0
413.33975	181.7
414.32861	55.7
415.5954	16.6
415.71771	35.6
417.78152	87.2
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419.28998	50.0
419.33313	369.3
419.67471	14.5
422.66089	92.1
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427.15991	36.7
427.22775	11.9
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427.82632	172.0
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431.38684	103.8
431.95142	60.4
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432.95761	31.1
433.39206	30.2
437.34082	984.6
437.45557	14.0
437.69034	8.7
438.21979	6.2
438.35837	76.1
445.80429	69.1
446.35962	66.1
447.34222	212.3
449.34369	41.2
452.82111	70.5
455.34918	1452.3
456.2222	56.4
456.34912	120.3
457.30762	44.1
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459.18323	40.2
459.34763	110.7
459.73117	116.9
460.32361	13.0
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473.36087	3118.1
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474.36411	696.4
479.24152	35.2
491.13281	72.4
491.18222	20.6
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491.36523	1175.1
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491.49185	24.0
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491.94507	63.6
492.06161	71.3
492.14832	10.0
492.37369	380.7
492.43561	9.0
578.93372	35.3
597.57471	12.3
671.73712	28.0
682.44427	16.2
707.0965	28.1
817.82227	25.5
975.76276	33.6
1044.66833	8.7
1078.87488	15.8
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IF5
PEPMASS=491.373173
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 56.0627; sirius atomic difference: 4C, 8H; buddy atomic difference: 4C, 8H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IF5
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IF5
SCANS=2620
ADDUCT=[M+H]+
EXACTMASS=490.36587276001
FORMULA=N/A
SPLASH=splash10-05j3-4897500000-cf2bad62e215c1dd0ea4
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
38.96148	37.0
41.03916	104.4
43.05341	155.0
55.05417	130.2
55.32669	18.4
57.07041	170.3
67.01404	33.1
67.05434	1081.0
67.08806	12.2
69.07017	687.4
69.09964	24.3
71.04979	117.2
71.08601	728.9
74.09826	218.2
74.13301	11.0
79.16321	30.0
81.07011	1439.3
81.10246	36.4
81.25679	14.0
83.04658	75.3
83.08562	932.7
85.02702	140.3
85.10139	399.4
87.04484	269.1
87.07259	27.7
89.02293	9.2
91.05426	35.6
93.06984	808.9
93.18122	46.0
95.08532	827.3
95.12631	20.6
96.29172	15.1
97.06498	251.0
97.1006	213.5
99.04283	518.9
99.08062	792.6
99.12493	19.6
99.27552	9.1
99.38049	34.7
99.42314	19.6
99.52031	31.5
105.07002	427.8
107.08638	402.1
107.14175	7.3
107.2625	37.9
109.10125	833.6
109.13672	24.1
110.10393	125.0
111.11824	129.7
112.11765	209.1
112.56628	22.0
114.95841	31.3
115.03728	112.9
115.07117	88.3
116.95891	255.1
117.05611	299.1
117.06908	373.9
119.08574	204.3
119.43064	31.6
121.06323	232.1
121.09856	338.4
123.07858	66.8
123.11577	232.5
125.0594	376.2
125.09238	148.6
125.40179	36.3
126.61187	11.1
126.6563	26.3
127.07479	469.6
127.15706	57.2
129.06699	100.7
131.08522	533.2
131.13191	20.1
133.06088	119.5
133.10178	303.7
133.62233	101.4
135.07774	369.7
135.11409	298.6
137.0975	229.2
137.13338	432.5
137.16544	27.0
139.07512	137.4
139.11444	14.0
139.14661	28.3
143.06804	73.4
145.10118	65.9
145.33218	112.5
145.97507	121.7
147.07802	304.1
147.11862	145.1
149.09467	392.1
149.13184	263.6
149.29056	13.2
151.00313	29.3
151.07057	130.9
153.06898	85.2
153.09001	706.6
153.13466	19.0
153.73874	56.6
155.08434	112.4
155.10393	59.7
155.48444	8.0
157.10001	174.9
157.15186	6.8
159.11316	19.1
159.785	16.0
161.09764	178.1
161.1333	561.9
161.18596	9.0
161.27275	11.9
161.4156	6.0
163.07269	168.0
163.11192	170.8
163.14856	814.0
163.19777	14.6
164.00618	20.6
164.1487	37.0
165.0899	252.1
165.12373	130.0
165.16293	113.1
165.93912	238.2
167.10699	319.3
167.15366	16.4
168.10826	121.0
168.25528	21.2
169.09985	40.2
169.12059	174.6
173.09492	149.3
173.13091	89.7
173.19429	26.1
173.24947	52.8
173.3362	35.2
175.14603	296.4
175.16861	25.5
177.1207	40.2
177.16319	611.3
177.21729	8.0
177.45374	36.7
179.10196	80.0
179.17883	63.8
181.12224	144.8
183.09369	15.3
184.12605	30.0
184.86424	78.1
185.13118	284.6
185.1889	21.0
187.11122	88.6
187.15028	731.6
188.14893	55.4
189.0898	18.1
189.12744	191.0
189.16547	422.7
189.91324	30.0
189.97577	185.1
191.10442	47.4
191.17854	277.0
191.50519	20.2
193.12131	72.4
193.15825	205.2
193.20534	8.0
193.37782	39.8
193.97003	201.3
194.15926	61.4
195.11523	79.2
195.1375	204.1
195.18109	8.1
196.13577	39.3
197.13177	66.8
199.02592	106.7
199.49608	23.3
200.15074	191.4
200.20403	7.0
201.12617	105.8
201.16299	183.9
201.57425	39.0
201.92989	9.2
203.14352	211.7
203.16925	220.4
204.02078	78.3
204.35857	12.2
205.03058	92.3
205.12486	16.4
205.158	630.2
206.12224	37.1
206.16264	171.1
207.13885	197.7
207.17749	178.0
207.20953	68.5
207.98314	198.7
209.11378	32.3
211.14536	33.4
211.59511	23.3
213.16159	220.4
213.19276	10.0
214.16347	70.1
215.13779	54.0
215.17795	621.7
216.17967	33.4
217.15816	585.0
217.19374	87.8
217.36014	11.1
217.9296	16.0
218.00677	68.0
218.42375	15.4
219.13252	27.2
219.17201	271.1
219.21136	203.4
219.31728	13.5
221.12558	136.6
221.15025	534.6
221.21175	20.1
221.6778	11.0
221.79689	13.0
221.99918	66.0
223.05847	131.1
223.1684	363.9
223.25371	5.1
223.40532	16.4
223.61539	21.0
225.12636	250.4
225.17455	8.2
226.14308	220.0
226.19485	13.4
227.00119	25.9
227.14462	23.3
227.17914	191.0
229.1508	60.2
229.18832	26.2
229.50705	30.2
229.64406	5.0
231.17445	507.9
231.98566	62.5
232.02222	90.1
233.12579	149.8
233.14848	306.7
233.18275	46.1
233.215	5.0
233.50203	33.8
235.16806	812.9
237.13037	18.1
237.18422	933.7
237.24071	18.5
238.18645	98.4
239.13757	228.5
241.19727	189.7
241.75166	52.3
243.13023	19.5
243.17662	122.0
243.2074	75.5
245.15268	322.1
245.189	185.0
245.22833	124.4
245.45351	29.2
246.00194	59.0
246.03709	135.0
246.06979	13.0
247.03525	130.9
247.16858	446.2
247.23471	67.8
248.14665	56.0
249.01834	66.0
249.14847	212.3
249.18445	530.2
249.57297	5.1
250.15051	147.1
250.52443	11.2
251.13916	136.6
251.18021	125.0
251.19901	86.6
253.15167	42.7
253.19466	204.5
254.19263	12.5
255.20056	147.0
257.18823	241.6
257.22678	393.8
257.27664	18.7
257.7114	13.5
258.15121	113.1
258.21689	5.0
259.12415	197.3
259.20197	9.0
259.24216	84.8
260.23956	110.2
261.14908	84.8
261.18243	219.2
263.20062	255.2
263.23682	61.1
264.04968	35.5
265.177	152.0
265.21201	72.1
266.1001	34.9
267.21057	113.8
267.2467	12.1
269.15152	91.0
269.18539	61.6
269.22845	66.2
271.17682	50.5
271.20218	224.3
271.50873	49.7
271.67639	34.1
275.20367	236.5
275.25949	7.2
277.02182	38.6
277.17279	57.2
277.21359	570.9
277.27795	15.7
277.80371	63.1
279.15582	27.1
279.22867	136.6
279.3475	34.0
281.15308	174.1
281.17493	108.1
281.22281	275.0
281.66248	62.6
283.21252	26.8
283.24359	21.2
284.37448	42.7
285.18234	199.0
285.22079	88.5
286.10864	137.6
287.52179	15.1
288.3804	14.7
289.216	240.2
289.27396	11.0
291.22681	148.5
293.24066	56.9
295.20105	81.1
295.2496	23.1
296.2363	45.3
297.18079	108.3
297.21722	268.1
297.25607	161.2
297.31339	7.2
299.18799	30.0
299.23721	137.2
299.29022	14.0
301.17743	75.6
301.21408	137.8
301.78323	101.9
301.87167	21.1
302.06274	56.0
302.10101	57.2
303.20535	95.8
303.22635	140.1
303.26465	34.2
303.45578	27.1
305.22232	100.5
305.24652	218.9
306.121	13.2
307.10251	73.4
307.20694	66.2
307.25986	47.0
308.13983	119.2
309.2196	44.8
309.25143	92.1
311.27225	48.0
311.31259	25.0
313.21738	175.5
313.25131	493.2
314.28665	195.6
314.32895	11.1
315.15515	11.2
315.22925	37.1
315.2663	303.8
315.77899	21.1
316.23172	21.6
317.24374	357.0
317.30722	10.0
317.83353	28.1
319.22684	73.2
319.29327	18.0
319.37646	12.8
321.22119	180.7
321.25931	108.0
321.27872	102.5
323.23663	263.8
323.26678	183.9
325.19019	132.5
325.21707	286.3
325.27371	15.1
326.07739	77.8
327.22998	543.0
327.26089	182.8
327.33957	6.1
329.24683	170.2
329.28448	105.7
330.15662	16.3
330.79257	116.0
330.85214	8.7
331.25784	326.6
332.00613	28.0
332.18362	42.5
333.10016	82.1
333.24442	261.2
333.27701	612.9
335.21017	79.4
335.23135	176.6
337.18246	82.9
337.32013	91.9
339.10269	61.1
339.22763	312.3
339.26505	229.0
340.23965	37.6
340.79517	54.0
341.24741	579.5
341.75272	17.8
342.2511	260.4
343.22675	114.5
343.29498	76.9
345.18161	62.1
345.23868	137.9
345.27573	97.1
347.26126	82.0
347.29593	361.9
347.43314	22.5
347.6662	29.1
347.84171	5.2
349.06851	23.3
349.23907	134.9
350.33615	55.6
351.16992	60.1
351.24783	77.2
351.79822	122.3
353.24677	134.3
353.27997	215.8
355.25439	288.1
356.31375	70.4
356.84647	85.6
357.24387	18.2
357.2774	430.9
358.28476	15.1
359.25656	582.4
359.34302	12.4
359.58105	13.1
359.77216	17.2
360.1022	16.4
361.20612	49.2
361.26706	174.4
361.30939	167.5
363.15134	108.7
363.25522	185.0
367.26733	85.5
369.64755	31.1
370.9292	73.9
371.14294	23.9
371.28745	23.6
373.18179	50.1
373.27573	726.6
373.35501	13.4
373.56073	15.9
375.25763	22.3
375.32339	1659.3
375.43329	8.3
375.58667	7.4
376.32907	214.8
377.26285	402.6
377.86978	28.1
378.27039	170.3
378.64639	25.3
379.24161	62.8
380.30069	66.2
382.20679	113.9
385.27637	34.3
387.8201	33.1
391.28064	497.1
391.33926	80.1
393.18802	189.7
395.32889	174.0
395.40778	9.4
396.32886	16.9
399.31769	38.2
401.30423	69.7
403.27515	39.4
405.23224	8.2
409.25552	74.7
409.34567	175.1
409.81021	56.4
410.18744	115.1
411.32144	165.4
412.14905	65.6
413.23215	17.1
413.33774	269.0
413.59503	13.0
413.69949	23.8
413.95227	11.0
414.33682	83.8
415.3136	74.0
416.41815	40.7
417.14941	26.0
418.21109	60.9
419.26404	13.2
419.32672	228.4
419.6889	39.2
420.32578	138.3
422.17892	18.1
425.33585	28.5
426.83066	129.0
427.35635	308.6
427.8226	229.8
428.43829	19.0
429.81064	26.7
431.34482	113.4
432.21808	150.9
437.33841	1197.3
438.34213	105.2
439.31827	97.8
440.79333	54.0
445.03842	58.5
445.80157	69.2
447.17477	19.6
451.25104	156.2
455.35107	1726.1
455.65848	37.2
455.69293	46.8
456.3483	147.0
456.98569	53.6
459.04123	9.1
459.20718	87.4
459.38535	64.7
461.54816	30.2
463.36584	62.7
473.10175	26.0
473.1571	80.4
473.28415	41.3
473.35977	2728.2
473.48193	106.2
473.53302	8.3
473.61163	97.8
473.87482	51.9
474.20013	36.0
474.22342	24.0
474.36533	400.6
474.7226	30.0
475.06375	17.7
475.17093	10.7
478.15576	37.0
479.77469	79.0
484.1109	30.4
488.54712	26.6
491.12909	140.8
491.1925	96.9
491.32861	498.9
491.36935	1388.0
491.75333	16.8
492.03958	20.8
492.13681	31.8
492.32156	112.3
492.37259	94.1
492.80902	7.1
493.0199	59.4
504.88876	22.1
506.3606	42.6
511.14993	16.6
520.64032	74.0
542.32788	15.4
579.59558	31.7
583.92365	18.5
644.82874	41.1
757.75244	22.3
781.70911	56.8
851.69232	47.3
905.26666	6.0
958.01929	31.9
1119.64185	8.0
1122.61792	47.6
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IF6
PEPMASS=491.373291
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 56.0628; sirius atomic difference: 4C, 8H; buddy atomic difference: 4C, 8H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IF6
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IF6
SCANS=2621
ADDUCT=[M+H]+
EXACTMASS=490.365991015625
FORMULA=N/A
SPLASH=splash10-01bc-4976400000-43121bcd409fed6b4aa2
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
38.56081	49.2
40.96079	164.7
41.03936	542.4
41.06412	23.0
43.0173	386.7
43.05452	1013.4
44.04794	25.2
55.01649	81.0
55.05455	1373.7
55.08875	31.0
57.03441	255.2
57.06979	1247.9
57.56559	16.7
60.08081	88.2
62.06051	186.8
62.08825	13.8
65.22446	9.1
67.0542	2483.7
67.11063	9.0
69.06943	3741.6
69.29611	41.1
69.3597	11.0
70.07232	223.7
71.01227	26.7
71.04865	736.4
71.08544	3425.0
71.12328	46.1
71.13995	68.7
71.2463	36.1
71.36283	20.4
72.08277	129.2
74.09217	45.6
77.88139	38.0
79.05428	983.5
79.10085	6.1
81.06972	5031.0
81.12106	26.1
81.35464	21.7
81.44399	18.1
81.47346	70.9
81.62611	23.1
82.06978	33.6
83.04887	417.8
83.08525	2015.2
83.16449	13.2
83.54753	17.0
83.67831	53.5
83.89597	22.2
85.06538	559.9
85.10191	1104.9
85.138	39.2
85.25151	14.3
86.99029	26.7
87.04267	605.1
87.07654	6.2
91.05331	779.2
91.09164	9.1
91.17923	50.7
93.06871	1463.0
93.10706	7.1
93.16075	27.0
94.07143	185.3
95.04609	272.8
95.08572	1796.7
95.12451	20.3
95.22683	70.7
95.3726	26.5
97.06322	623.4
97.10053	1120.1
97.13812	8.2
97.24926	36.2
99.04413	2211.6
99.07954	1816.9
99.20331	28.6
99.25542	54.9
99.43564	50.2
100.00168	44.1
100.04395	69.9
101.05968	190.6
101.095	6.2
104.10804	213.5
104.13024	21.1
104.14875	8.1
105.0698	849.0
105.11488	12.0
105.16601	25.2
106.05716	11.2
107.04834	201.6
107.08512	1529.1
107.46675	30.2
107.59657	21.3
109.06525	186.4
109.10038	2694.5
109.1992	29.2
109.63692	23.3
110.10342	60.3
111.04117	78.0
111.08063	281.4
111.11535	814.3
111.15148	15.1
113.05941	373.7
113.09532	316.5
113.29	35.8
113.51215	67.0
115.03938	524.5
115.07469	84.1
115.11016	102.1
117.05384	256.6
117.0694	764.8
117.1078	16.1
117.47729	15.0
119.08456	952.9
121.06545	291.9
121.10097	1902.5
121.9978	10.0
122.1048	109.3
123.0791	540.5
123.09293	313.1
123.11675	2484.6
123.16013	44.5
123.26492	92.6
124.08202	167.4
124.1292	6.8
125.05958	1316.2
125.09519	461.2
125.1337	476.7
125.17098	5.1
125.23783	5.0
125.47927	13.4
125.80285	27.0
126.05984	100.6
127.03835	23.1
127.0755	1549.6
127.11234	165.9
127.19278	17.7
127.79234	18.9
128.07608	152.9
129.0667	112.5
129.0873	212.1
129.11597	100.2
131.08461	344.5
131.72107	45.2
133.06534	80.5
133.10013	1281.6
133.87354	11.1
134.10875	136.5
135.05121	37.0
135.07985	800.2
135.11447	677.9
135.34949	16.6
135.54045	31.5
137.09508	1103.6
137.13242	1008.5
137.18166	12.0
137.51228	26.6
138.13411	208.0
139.0743	402.3
139.11375	401.1
141.09134	278.3
143.06961	536.2
143.11311	18.2
143.13377	6.2
145.09973	1256.0
145.14215	13.0
146.10667	12.0
147.08081	1206.3
147.11664	1237.2
147.16289	13.2
147.25287	22.3
147.41963	6.6
148.08539	29.6
149.06343	23.0
149.09586	1267.5
149.13004	936.5
151.07634	282.5
151.10982	288.0
151.14711	297.5
153.08984	948.1
153.12521	173.1
155.10774	257.2
155.14587	34.5
156.10201	298.4
156.95319	34.1
157.05779	6.2
157.10141	720.8
159.08093	286.5
159.11549	408.6
159.22565	20.5
159.31299	34.1
159.4155	18.1
159.91978	13.7
161.09485	534.5
161.13246	2206.7
162.13573	224.6
162.35312	10.2
163.07791	161.9
163.11157	465.1
163.14755	2901.0
163.20496	19.2
163.25833	7.2
163.46979	43.0
163.48502	13.0
163.65862	55.1
164.11702	17.1
164.14629	56.3
165.09064	7755.7
165.12613	382.0
165.15459	163.0
165.22885	25.6
165.35281	29.1
165.38916	16.4
165.69362	43.7
165.79648	27.0
165.81882	10.1
166.09407	3812.5
166.26047	27.0
166.28033	32.2
166.30273	5.0
166.43011	60.2
167.1068	1207.6
167.15767	10.4
168.106	64.9
169.09785	135.3
169.12175	194.7
169.18051	17.6
171.11456	470.7
171.18239	29.5
173.09644	307.9
173.13225	731.2
173.32654	7.0
175.10947	310.1
175.14659	1641.2
175.28697	51.2
175.52197	32.8
175.53876	20.6
176.09952	17.4
177.09125	284.4
177.12604	191.7
177.16104	449.0
179.08441	148.4
179.1068	852.1
179.14104	219.1
179.17766	103.0
181.10138	60.0
181.12054	875.8
181.15816	235.3
181.19708	81.0
181.68419	19.1
182.0453	10.0
183.11786	360.5
183.13539	206.3
184.07355	391.1
184.11153	17.3
185.13113	428.3
185.14821	262.0
185.39236	20.9
185.98726	68.6
186.13873	129.1
187.07466	19.8
187.10841	130.1
187.14743	2137.9
187.20082	26.1
187.30542	24.0
188.15137	271.8
188.99361	18.3
189.07977	86.0
189.12607	385.4
189.16388	1332.0
189.39062	8.0
189.6683	51.0
190.23416	38.1
191.10472	337.5
191.14288	167.8
191.17903	1087.6
191.49741	20.1
191.56421	13.0
192.38937	39.3
193.09941	62.9
193.11792	212.0
193.15613	229.4
193.1955	358.8
195.11549	133.4
195.13155	173.6
197.13069	531.0
199.03258	92.0
199.10907	322.1
199.14983	638.0
199.50017	14.0
200.23293	15.2
201.12743	473.8
201.16292	1065.3
201.28728	20.7
201.67731	20.4
203.14027	368.7
203.17599	375.5
203.22627	11.0
203.44922	14.1
203.91476	20.1
204.02014	17.7
204.18015	57.3
205.12004	700.2
205.15833	2134.4
205.19128	391.9
205.29382	28.5
205.32372	51.0
205.75229	24.6
206.12064	191.6
206.16144	128.7
206.59616	23.3
207.06172	80.1
207.12938	405.8
207.17307	907.2
207.39189	13.6
208.04333	57.4
208.12024	155.9
209.13417	369.2
209.15213	410.1
209.18785	25.7
209.56096	30.4
210.06531	97.4
210.15933	214.3
210.21071	8.0
211.02104	97.5
211.09299	287.5
211.14676	307.1
211.36189	18.4
212.03561	14.9
213.12317	364.0
213.16096	296.2
214.02802	38.9
214.16646	27.8
215.11473	21.3
215.14326	315.9
215.17909	164.7
216.18115	33.1
216.93436	43.2
217.12102	414.7
217.15866	2431.1
217.39154	118.2
217.65163	25.9
217.71339	25.2
219.13689	172.2
219.17343	1006.0
219.20476	294.7
219.25679	7.2
219.43057	27.0
219.91518	26.8
220.14148	134.4
220.17334	125.7
221.10907	84.2
221.1514	469.9
221.2269	29.2
221.78755	83.6
221.9937	99.6
222.13707	127.5
222.15555	55.7
222.78412	13.5
223.16837	4328.6
223.39049	14.0
223.51428	41.7
223.55542	14.1
223.571	13.1
223.6022	30.2
224.17072	266.5
225.16141	291.9
225.18219	241.7
225.32144	19.3
227.14278	178.4
227.17911	695.0
227.34462	53.9
227.58746	64.0
228.1702	17.2
229.12109	130.2
229.15756	819.5
229.192	523.9
231.13858	538.2
231.17264	652.3
231.20815	259.6
231.42818	28.1
231.68739	19.7
232.08441	67.0
232.10884	8.1
232.13757	52.3
232.17998	67.1
232.20636	34.5
233.15546	416.2
233.18803	331.0
233.22415	276.8
234.15984	109.7
234.58978	15.0
235.16878	2721.2
235.235	107.1
235.4619	8.3
235.84399	31.1
236.16946	95.5
237.1834	1443.4
237.23619	21.0
238.18469	50.0
238.96732	42.8
239.14534	354.0
239.17236	206.7
239.5121	20.2
239.72131	10.6
240.18039	41.9
241.15874	336.8
241.19041	314.8
242.19493	25.2
243.08484	25.0
243.13928	768.7
243.17529	790.0
243.20093	293.0
243.74849	41.7
243.89413	20.0
244.14264	90.4
245.15033	448.7
245.18845	1587.7
245.22073	426.7
245.33832	50.0
245.47089	34.5
245.95407	41.4
246.15231	246.2
246.18698	72.0
247.12804	30.0
247.16826	255.1
247.20897	130.3
247.24095	622.1
247.57825	77.0
249.1506	479.4
249.18391	1045.9
251.14249	355.4
251.17599	529.8
251.19998	622.5
251.37737	52.3
251.49326	26.5
253.19034	232.2
253.56784	53.2
255.17032	654.5
255.20927	249.9
256.18073	152.1
257.15085	485.0
257.18713	724.6
257.22678	273.5
257.30606	14.4
257.42514	11.6
257.46375	25.3
258.11124	92.8
258.19543	186.7
258.34457	18.0
259.16653	134.5
259.20441	222.2
259.59824	18.6
260.00986	70.3
260.91208	81.5
261.14227	162.0
261.18591	887.0
261.22214	239.6
261.25662	515.7
263.05475	141.0
263.15833	96.9
263.19913	1319.2
263.42273	24.2
263.62558	17.7
263.8288	28.0
263.85873	27.2
265.13751	59.1
265.21289	852.9
265.2825	10.1
265.53851	106.9
266.13254	12.1
267.20914	332.1
268.23337	144.8
269.15411	451.5
269.19241	589.8
270.19138	68.2
271.1709	416.4
271.19986	282.2
271.23907	112.7
271.54837	23.0
273.1814	490.7
273.22061	285.9
273.25082	127.3
274.0675	100.1
274.22665	54.0
275.1315	25.0
275.17374	161.2
275.20193	368.2
276.87695	58.8
277.07867	32.7
277.10632	95.2
277.17679	57.1
277.215	1716.3
278.21533	67.0
279.16672	211.2
279.20514	231.2
279.23212	388.0
279.28271	26.0
281.19098	216.3
281.23901	55.0
281.65448	30.2
283.16391	80.9
283.20557	123.4
283.76746	14.6
285.18185	358.4
285.21307	104.1
285.25525	104.7
286.34723	28.4
287.16406	223.0
287.19745	418.2
287.2392	108.8
287.27747	59.0
287.44281	27.1
289.15414	43.1
289.21368	540.6
290.20724	134.0
291.20663	226.8
291.22964	711.0
291.53427	14.6
292.1796	53.2
292.21548	15.8
293.18286	339.6
293.22687	165.0
293.38083	43.3
293.4285	11.2
293.54465	19.0
293.62036	30.6
295.20288	310.4
295.23044	284.0
296.20749	161.4
296.24216	87.9
297.17892	235.9
297.21973	351.0
297.25592	307.0
297.31625	5.5
297.5112	30.8
297.7399	13.6
298.22546	52.0
298.25757	211.2
298.30347	13.0
299.2002	634.7
299.23724	644.1
299.2695	236.0
299.46127	25.8
299.53235	35.3
301.1763	71.5
301.21368	154.7
301.24817	195.0
301.58334	40.0
302.08414	102.0
302.41284	5.3
303.19815	251.3
303.23361	297.3
303.30499	105.2
304.11777	77.2
305.13925	46.7
305.1723	121.0
305.21948	466.3
305.24368	524.0
305.5484	11.0
306.12302	144.4
306.23044	93.3
307.11871	44.8
307.20438	634.9
307.26459	88.9
309.08118	12.9
309.23267	244.6
309.25568	503.1
310.22705	63.5
311.19855	224.3
311.23514	336.6
311.2644	108.1
312.25467	15.1
312.64639	6.2
313.00226	129.6
313.2153	436.0
313.25079	908.6
313.28458	264.3
313.49567	21.0
313.73596	8.0
314.21179	63.0
314.25348	45.0
315.14484	73.6
315.23132	570.4
315.26855	472.5
315.33942	18.1
315.56116	8.3
315.7225	62.0
316.27255	30.3
317.24741	919.3
317.30692	9.0
317.7085	15.6
318.23886	253.1
319.26248	181.2
319.88254	29.4
321.21527	259.0
321.26175	381.9
323.19553	38.4
323.23865	226.6
323.26544	139.8
323.61758	31.1
325.02789	34.4
325.21524	589.2
325.25739	210.2
325.57703	42.3
325.737	34.7
326.2514	34.6
327.23212	938.1
327.26166	572.1
327.45853	23.0
327.58441	12.4
327.63889	36.7
328.23431	194.8
328.27106	90.0
328.42844	41.1
329.20538	107.2
329.24368	1047.9
329.28571	333.3
329.31369	233.8
329.50125	9.0
330.2868	92.3
331.23007	193.2
331.25784	792.5
331.30518	337.2
332.16354	36.0
332.23172	56.1
332.27414	81.5
333.21716	18.9
333.27994	1238.3
333.52158	25.2
333.55933	20.2
333.6673	45.0
334.32422	28.6
334.50989	48.3
335.21509	133.2
335.26318	166.1
335.29227	140.3
335.3183	122.7
336.23221	87.0
336.27979	47.9
337.21655	71.6
337.25238	331.1
337.27884	246.0
337.34903	8.0
338.25143	61.5
339.23486	608.7
339.26859	813.9
339.90921	32.8
339.99243	30.9
340.18448	18.2
340.23038	69.3
340.27728	140.7
340.31305	68.6
341.17303	30.0
341.24539	4128.7
341.36569	37.0
341.5065	26.2
341.60361	23.8
341.94571	27.3
342.02673	20.7
342.24783	483.7
342.28568	192.0
342.40112	39.9
343.23105	68.2
343.26587	464.8
343.77292	24.0
344.36792	102.5
345.14767	20.2
345.2428	190.6
345.27576	258.1
345.3093	79.0
345.51624	23.0
346.24133	67.6
347.25177	102.7
347.29425	1117.3
347.36368	12.0
347.82758	29.7
348.28879	58.5
349.24545	446.0
349.3053	61.8
349.64105	38.9
350.25671	132.4
351.26077	198.1
352.27789	27.0
353.24585	726.3
353.27267	279.4
353.32953	11.1
353.73767	44.3
353.83304	58.2
354.04239	22.6
354.25174	67.0
354.27719	179.2
355.26392	1365.2
355.3381	73.3
356.25897	65.4
356.48157	91.6
356.68637	21.8
357.20782	80.8
357.24335	442.7
357.27902	2013.2
357.48529	28.6
357.52542	12.0
358.28564	177.6
359.25903	1632.2
359.35577	35.2
359.42328	15.1
359.48209	56.2
360.22498	91.1
360.28271	217.3
360.33215	35.6
361.2312	216.3
361.27893	259.9
361.31152	96.1
361.40085	73.7
362.22977	51.3
362.31534	65.1
363.25531	159.1
363.27206	161.8
363.3027	116.0
364.90176	11.6
365.28128	124.0
366.20709	132.6
366.26434	45.0
366.29764	40.1
367.26099	903.5
367.336	18.1
367.85828	29.1
371.19916	24.1
371.26129	216.4
371.2937	370.8
373.27353	404.8
373.30557	225.8
373.77454	181.9
373.95102	57.0
374.39243	21.4
375.19864	59.9
375.25287	453.9
375.32434	3969.6
375.43234	15.5
375.54684	23.0
375.69614	22.4
375.72195	13.0
375.76483	14.3
375.87549	103.8
376.02518	50.5
376.11801	68.5
376.2576	125.4
376.29407	89.6
376.33167	755.0
376.47729	5.0
376.86917	33.6
376.9025	18.1
377.21649	241.4
377.26871	2507.7
377.33743	574.5
377.40237	46.0
377.48456	31.8
377.62415	84.0
378.14615	52.8
378.2706	500.4
378.46463	14.7
378.61929	15.1
379.27548	38.3
379.41257	17.1
380.25452	160.7
380.99811	17.1
381.28214	167.2
381.49384	54.1
382.18689	19.0
384.26324	21.4
385.27747	263.8
385.34436	237.9
387.28302	61.3
388.74969	21.3
389.2692	493.2
389.33237	110.7
391.28406	1898.0
392.13577	6.1
392.28275	166.7
392.7558	36.6
393.25729	140.4
393.31491	75.5
395.02646	23.1
395.11008	68.5
395.19455	65.8
395.33188	356.5
396.32104	113.3
397.30276	57.4
398.31125	54.6
400.33255	98.0
401.32108	176.1
401.36865	88.1
401.5293	18.3
402.27789	87.9
403.27756	180.6
403.358	105.2
404.28922	103.8
409.345	485.4
409.63214	34.6
410.08273	48.3
410.34436	51.3
411.32675	180.5
413.18713	44.1
413.27197	30.8
413.33923	1202.3
414.27234	53.0
415.28391	119.2
417.29767	138.0
417.32968	58.7
418.22192	50.8
418.32803	40.5
419.30231	243.2
419.32898	1047.9
420.30792	10.0
421.30212	54.7
423.35886	108.8
423.39578	20.9
427.27005	100.8
427.35577	935.5
427.44629	52.6
427.49597	14.0
428.24051	13.9
428.35239	66.8
428.93478	36.2
429.30286	57.6
429.33463	174.4
429.37201	35.8
429.51804	12.1
430.37302	333.4
431.29541	75.0
431.34702	378.1
431.37549	161.4
432.38702	132.0
432.9418	37.7
433.32025	18.5
437.12811	39.3
437.33987	3112.7
437.50507	21.3
437.58508	30.0
437.72318	14.0
438.34836	353.2
438.54587	13.1
441.37485	53.3
442.04907	70.6
442.77255	22.0
445.21265	47.4
445.25085	66.8
445.37222	191.8
445.57959	18.3
447.34848	109.6
448.35498	161.2
450.33386	46.5
450.39182	65.7
451.24197	100.2
455.35129	4492.8
455.54745	11.2
455.81131	14.2
455.83774	54.5
455.90833	9.0
456.27252	59.2
456.34772	778.6
456.52936	17.3
457.25745	129.6
459.09933	9.2
459.30063	46.6
459.34332	118.2
459.37466	59.4
463.37848	118.2
463.91043	43.8
468.38864	12.2
472.95456	61.5
473.16687	51.3
473.36084	9518.8
473.60788	9.1
473.86029	38.4
473.92667	25.1
474.14539	17.0
474.19812	17.7
474.22131	9.3
474.29459	26.1
474.36096	950.6
474.56979	55.8
474.61411	47.0
475.11554	57.1
477.3858	6.4
478.32916	19.6
491.18268	73.0
491.29559	335.5
491.36749	4798.3
491.51205	57.3
491.70834	80.5
491.82187	51.0
491.92139	48.4
491.9838	46.1
492.03009	35.7
492.0614	45.3
492.10724	25.2
492.20071	29.4
492.26547	32.4
492.3331	271.0
492.37421	422.5
492.62466	53.2
492.93677	51.2
501.39325	16.5
505.00424	37.2
506.34955	34.6
525.36682	44.1
534.42761	32.4
559.8974	14.7
658.12268	28.0
692.26788	27.7
699.72662	39.1
717.78583	20.1
800.56586	16.2
861.28015	19.1
895.53009	20.1
974.3125	31.2
974.54724	42.1
978.84357	15.0
984.51019	24.2
1103.97266	18.3
1160.45081	39.3
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IF7
PEPMASS=491.373291
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 56.0628; sirius atomic difference: 4C, 8H; buddy atomic difference: 4C, 8H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IF7
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IF7
SCANS=2622
ADDUCT=[M+H]+
EXACTMASS=490.365991015625
FORMULA=N/A
SPLASH=splash10-00dr-4975400000-74cceaa418c0061a8c78
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
32.17672	15.5
38.96136	35.3
41.03791	247.8
43.01685	105.1
43.0545	1686.6
43.07986	32.7
44.691	56.2
55.0177	259.4
55.05436	1132.6
57.03383	286.1
57.0701	475.3
57.14677	33.3
57.22556	10.2
59.04979	21.0
60.08163	119.3
62.05986	275.9
62.08435	7.8
63.27436	5.2
63.49946	25.4
65.03802	13.9
67.05411	2457.6
69.0701	2501.5
69.1806	24.2
69.23823	59.3
69.42416	31.6
71.04905	1716.1
71.0854	2614.0
71.13195	25.0
71.17468	19.4
71.27599	44.3
74.09669	197.6
74.1205	13.2
79.05383	824.8
79.08867	15.0
81.06969	3962.9
81.29785	42.0
81.37496	20.2
81.43459	54.0
81.45341	18.1
81.70784	40.2
83.04868	374.0
83.08542	1553.1
83.30414	40.5
83.4745	22.8
85.06514	377.8
85.10065	1366.7
85.14442	8.0
86.10374	193.0
86.84743	24.1
87.04365	626.7
88.0476	115.1
91.05397	219.8
91.46677	28.8
93.06963	2038.4
93.11372	16.2
95.04645	35.0
95.08536	4105.1
95.13805	17.3
96.08781	87.0
97.0636	520.1
97.10073	1283.3
97.13642	12.0
97.23897	22.5
97.26984	10.0
98.06656	221.3
98.10074	195.3
99.04318	1423.3
99.07989	2284.4
99.22429	34.7
99.25197	8.3
99.41525	76.8
100.08514	25.2
104.10539	191.9
104.58363	21.7
105.06966	1313.5
105.11261	9.2
106.06998	103.2
107.02369	153.3
107.05007	400.9
107.08452	732.3
109.06429	264.4
109.10031	2671.6
109.14011	24.2
109.25123	46.0
110.07434	47.4
111.04143	149.8
111.0814	782.8
111.11565	276.8
112.07565	67.5
112.17216	15.1
112.46207	44.5
113.05817	620.3
113.09112	14.1
113.25669	8.0
113.65631	29.6
115.03831	441.0
115.07362	27.0
115.31699	24.7
117.05414	112.0
117.06818	155.6
117.08942	15.1
117.25124	27.1
119.0854	1294.9
119.26945	16.8
119.4873	52.1
119.93327	26.9
120.08683	51.6
121.06296	333.3
121.10107	2553.2
123.07961	845.8
123.11679	2353.2
123.15792	32.2
123.20457	21.0
123.32656	23.2
123.45017	12.1
123.49654	10.1
123.70149	8.3
124.99945	106.9
125.05889	1558.9
125.0965	338.3
125.13192	431.2
125.25729	16.1
125.6468	17.0
125.68211	61.4
126.09609	97.2
126.8307	64.0
127.07529	994.6
127.11023	24.8
128.05554	32.8
129.0672	242.2
129.08731	105.7
129.22681	38.2
129.34793	8.2
131.08452	894.5
133.06223	99.0
133.10124	1397.2
133.41145	22.0
133.49988	11.5
133.52394	29.4
135.02686	46.4
135.07903	1544.0
135.117	1531.9
135.21677	14.1
135.24103	14.2
135.30775	6.4
136.00656	18.8
136.11786	158.9
137.05739	140.2
137.0946	1013.4
137.13237	1526.1
137.63651	36.7
138.13612	160.2
139.07558	183.1
139.11099	838.0
139.14966	335.8
139.20462	11.0
140.70212	14.1
141.01619	43.2
141.06889	129.4
141.08989	368.3
141.12369	134.0
142.00192	204.2
142.32791	23.6
142.70985	41.0
143.07022	205.4
143.0835	114.4
143.10481	59.1
143.77501	11.3
144.07191	79.2
145.10123	521.6
145.15321	8.7
145.65259	14.3
146.1026	114.4
147.07861	659.1
147.11566	1510.9
148.11688	33.4
148.36513	23.1
149.0956	1228.3
149.13211	780.6
149.24632	60.5
149.2991	26.9
150.0983	104.1
150.40814	14.3
151.07634	216.3
151.11351	279.8
151.14752	514.5
151.52914	8.4
152.00093	64.5
153.09167	1035.4
153.12389	165.8
154.09248	323.9
154.17717	6.0
155.08313	222.7
155.10484	462.2
155.16026	9.0
156.10124	482.0
157.0638	112.7
157.09984	547.6
158.1031	430.7
159.07846	72.0
159.11441	1028.9
160.02809	45.9
160.07932	67.4
161.00121	53.3
161.09531	529.8
161.13181	1834.2
161.34444	14.2
161.56096	23.0
162.09714	139.5
162.13605	46.1
162.73904	16.7
163.10988	752.1
163.14703	2375.7
163.42345	91.0
164.14899	270.4
164.3627	44.9
165.09048	5359.9
165.12703	282.5
165.16182	135.1
165.3042	47.8
165.41037	36.2
165.54971	28.2
165.63524	30.8
165.66783	36.7
165.75609	15.4
166.09476	2671.4
166.15089	24.0
167.10654	1600.2
167.14294	341.7
167.38652	125.0
169.09947	178.0
169.12291	84.9
171.11969	311.8
171.15808	13.1
171.33469	15.2
172.08168	62.4
173.09363	407.0
173.13043	872.0
175.11028	437.5
175.14783	1285.4
175.21814	98.1
177.12576	236.6
177.162	1035.2
177.20032	31.4
177.21684	22.0
177.36958	37.4
177.40109	7.0
178.09021	94.7
179.10826	589.3
179.14049	111.0
179.18127	279.3
179.21216	51.9
181.09903	365.8
181.12029	881.6
181.15984	147.0
181.1904	201.0
182.12543	131.0
183.11559	236.0
184.07286	74.1
185.07471	14.3
185.09814	82.1
185.13197	387.0
186.11763	23.3
187.11169	256.4
187.14662	1478.3
187.63832	36.5
187.83987	7.9
188.06252	18.0
189.12695	450.3
189.16383	3047.4
189.54266	27.2
189.63942	15.4
190.16307	36.7
191.10547	429.2
191.14311	215.0
191.17781	1294.3
191.23677	10.2
191.52147	14.3
191.74095	19.3
192.17841	304.9
192.23441	8.1
193.12344	491.6
193.16118	146.1
193.1981	119.0
195.11618	437.7
195.13629	444.0
195.16666	116.5
197.1015	112.7
197.13454	190.8
199.11012	594.2
199.14551	667.7
199.28433	26.2
201.12958	442.6
201.16066	775.1
201.41078	45.1
201.88403	5.3
202.03964	60.5
202.16208	108.1
202.49399	99.0
203.10216	22.0
203.14433	309.8
203.18094	420.4
203.53604	9.0
203.90086	42.0
204.18489	223.2
204.25854	21.0
205.12186	253.7
205.1582	2282.9
205.19588	306.9
205.23779	9.4
206.12381	396.1
206.15674	115.6
207.11023	82.9
207.17288	515.4
207.20659	268.0
207.88777	45.5
207.98418	34.5
209.13017	290.1
209.15039	260.4
209.95868	5.0
210.15695	12.0
211.08258	90.9
211.1127	43.6
211.14786	627.6
211.20514	10.0
211.40231	40.2
212.10268	77.6
212.63248	21.0
213.1259	254.8
213.16156	464.1
213.20648	7.1
215.1423	147.8
215.17839	297.5
215.36856	35.8
216.17834	52.1
217.15892	2112.8
217.19287	841.1
217.56474	6.2
218.10992	122.7
218.16193	334.1
218.22166	7.0
219.13553	455.2
219.17308	734.1
219.20958	664.2
219.25731	12.3
219.45294	53.1
220.05539	116.5
220.14204	34.9
221.13002	235.8
221.15486	718.0
221.18802	160.8
221.22853	117.3
221.50116	23.8
221.58911	16.2
222.10457	72.8
222.15022	88.9
222.18448	161.6
222.23329	5.1
222.4193	20.5
222.71069	17.7
223.04102	149.7
223.05742	147.1
223.16916	3274.8
223.44156	30.7
223.58659	12.1
223.66765	21.4
224.03767	45.5
224.16571	173.1
224.94592	55.4
225.12904	100.3
225.17	396.1
225.44174	24.4
225.47815	36.7
226.04785	6.2
226.9351	47.7
227.14273	228.2
227.18156	910.6
227.42224	21.1
227.54025	21.0
229.12059	523.5
229.15729	519.3
229.19016	154.1
230.20374	63.8
231.0807	107.5
231.13683	513.3
231.17218	1009.3
231.21097	335.0
233.08151	42.3
233.15392	305.5
233.18835	81.7
233.22148	226.6
233.8264	11.8
235.16978	2132.0
235.2527	19.1
235.33839	14.6
235.57951	30.2
235.73979	15.9
236.16971	31.3
236.58287	12.5
237.13025	315.9
237.18408	2652.9
237.25328	15.4
237.42473	11.1
237.47148	29.0
237.49725	23.2
237.54651	9.1
237.67525	52.2
237.82533	30.7
238.1842	464.2
238.233	23.2
239.13977	170.2
239.18005	953.5
240.51971	20.2
241.15924	409.6
241.18832	232.1
241.60497	18.3
242.15501	119.3
242.38667	5.4
243.13603	126.8
243.17596	790.8
243.20744	353.4
243.72523	35.7
244.17403	91.2
244.20992	162.5
244.26375	7.1
244.66322	56.1
245.12035	54.0
245.15352	372.1
245.18909	948.9
245.22607	442.4
247.1716	398.1
247.24115	465.1
247.2975	5.1
247.34348	19.9
247.39223	31.6
248.02814	23.0
249.11647	18.3
249.14793	296.2
249.18533	1491.5
249.73709	30.8
249.81403	12.0
250.16592	23.1
251.14038	175.1
251.19679	640.0
252.14471	35.6
252.21667	19.0
253.15102	75.5
253.19109	548.0
254.16962	152.2
254.21693	7.2
255.13902	69.4
255.17198	238.3
255.20857	639.7
255.26677	17.5
255.88106	96.6
257.15201	556.4
257.18692	743.2
257.22549	342.6
257.40369	5.2
257.57666	5.5
257.88455	7.1
258.1944	59.5
259.16974	146.4
259.20514	1188.2
259.27893	16.2
260.15451	57.6
261.1467	137.8
261.18442	877.4
261.21643	189.5
261.25693	319.7
261.4758	16.6
262.15027	59.5
262.18198	52.3
263.16861	103.3
263.1998	1153.1
263.23096	295.1
263.40158	24.1
263.5242	67.7
263.69891	51.8
263.72644	41.1
264.20142	84.1
264.27521	23.0
265.15628	177.1
265.21445	570.3
265.28812	20.1
266.15457	126.0
266.19513	11.0
267.17508	368.2
267.20413	336.3
267.26868	105.0
267.91708	9.0
269.14484	85.4
269.18787	237.3
269.2276	349.3
269.73593	9.0
269.78958	17.4
270.18805	42.7
271.1676	343.2
271.20334	424.9
271.24011	171.1
272.1705	106.1
272.20895	46.3
273.14456	47.1
273.18585	52.2
273.22079	282.7
273.2543	191.0
273.92136	36.3
274.21585	93.0
274.26294	94.7
275.19876	491.0
275.27557	44.2
275.52954	25.8
276.20651	146.8
277.21606	1026.0
277.33774	13.1
277.94803	34.3
278.95157	9.0
279.16113	300.0
279.20935	876.9
279.2261	596.4
279.4978	9.0
280.13766	19.0
281.1521	67.6
281.19202	223.0
281.22131	96.5
282.22147	51.0
282.92899	16.5
283.16653	212.3
283.20602	149.0
283.23813	263.7
283.28497	12.3
283.37674	16.5
284.05688	42.0
284.20813	122.5
285.08969	67.1
285.21747	240.1
285.25134	71.7
287.20114	14.2
287.2395	216.1
287.27719	219.2
287.33841	87.9
287.37173	111.3
287.99139	35.0
288.07404	51.9
289.14087	21.3
289.21667	302.4
289.25601	91.3
289.56921	30.0
290.0488	17.2
291.03275	7.1
291.23218	955.9
291.30493	9.4
291.47009	76.1
291.49585	39.0
292.06592	20.1
292.14948	80.6
292.23215	15.0
293.1889	158.4
293.22433	213.3
294.21417	22.9
295.20309	131.2
295.24066	707.9
295.32288	7.8
295.86249	40.7
296.22891	138.5
296.69034	49.8
297.21997	316.3
297.2554	346.0
297.99973	61.6
298.88574	8.2
299.19885	250.8
299.23651	335.2
299.27655	296.6
301.22018	79.0
301.25189	118.7
303.20398	110.2
303.22614	279.1
303.26135	95.1
303.61688	29.3
305.16946	85.8
305.22357	203.5
305.24167	201.9
305.28253	7.3
305.37213	32.0
306.24841	141.3
307.21542	450.8
308.2352	61.4
309.21954	227.0
309.25732	202.2
310.18982	32.3
310.22101	61.5
311.20526	197.9
311.23312	176.2
311.27454	217.9
311.35355	5.6
312.01968	46.2
312.27591	54.0
313.2139	365.1
313.25214	475.3
313.28662	213.7
313.90219	15.0
314.21225	49.8
314.2597	71.3
315.19125	103.1
315.23236	559.1
315.26227	532.3
315.40732	39.4
316.82947	13.4
317.21875	76.0
317.24472	1152.9
318.25146	76.6
319.22397	109.7
319.26471	461.1
320.22427	13.1
320.2648	17.0
321.17719	44.1
321.2229	254.4
321.25375	412.2
321.27554	352.7
322.25613	59.0
322.28738	16.4
323.23511	811.8
323.27463	220.1
323.54355	19.0
324.23746	13.4
325.05676	125.5
325.21643	740.4
325.28516	63.0
326.21259	53.3
327.23206	763.4
327.26669	527.9
327.30637	149.5
327.37018	76.1
327.39389	31.4
327.43967	7.0
327.48788	68.3
327.50827	52.2
327.71255	27.4
328.11331	26.0
328.22903	160.3
328.25494	75.2
329.24826	935.7
329.28491	618.1
330.2453	142.4
330.7218	86.4
330.76431	5.1
330.81491	35.0
331.26566	922.3
331.63135	7.1
332.26492	28.1
332.298	284.0
333.14291	23.3
333.2355	85.0
333.27704	1817.3
333.36246	9.0
333.71082	7.2
334.24625	73.0
334.27408	68.9
334.41745	60.6
335.02353	69.1
335.18912	56.9
335.23508	122.9
335.25824	209.1
335.28555	53.4
337.25186	667.5
337.82184	22.5
339.10168	20.0
339.22638	390.7
339.27457	489.3
339.68475	64.1
340.26706	200.0
341.24939	2156.7
341.62918	9.0
341.95084	29.2
342.04068	28.3
342.24503	177.9
343.22531	189.7
343.26105	646.1
343.29663	139.1
343.56342	13.2
344.0871	16.9
344.26224	66.4
345.2435	539.5
345.27335	525.4
345.793	19.2
346.24094	71.4
347.19565	107.8
347.25537	55.8
347.29489	1804.6
348.23276	95.9
348.24963	33.0
348.29468	20.2
348.48941	13.0
349.24185	615.9
349.29831	55.8
350.31424	60.1
353.24603	613.0
353.28061	213.2
353.3248	11.1
353.50641	22.0
354.24948	218.0
354.31726	8.2
355.2294	84.3
355.26352	1101.6
355.61453	31.3
356.26471	106.1
356.52008	16.0
357.23895	139.8
357.28067	1376.1
358.27448	56.2
358.31683	178.8
359.25671	1211.5
359.29529	431.9
360.11713	47.3
360.26077	269.5
361.23773	320.2
361.26965	288.7
361.31006	494.1
362.24832	19.1
363.07678	27.8
363.2554	277.0
363.32401	93.4
365.27505	180.8
366.53061	27.1
367.08234	73.2
367.26099	768.7
367.32904	135.5
369.27716	170.1
369.31027	93.3
370.57632	9.0
371.25378	100.8
371.29608	319.4
371.36667	9.0
372.29373	131.7
373.27307	807.1
373.35355	144.4
375.16681	78.3
375.24939	79.7
375.28625	610.2
375.32504	3244.0
375.43408	27.2
375.48575	50.2
375.5405	77.8
375.65454	28.1
376.11975	18.0
376.19382	46.3
376.30081	128.2
376.32761	155.9
377.2681	2669.1
377.35315	65.2
377.65283	47.7
377.74417	16.4
378.01376	11.2
378.21347	40.0
378.26837	363.3
379.09985	20.0
379.29626	26.1
379.32077	55.5
380.03482	34.8
380.29205	21.8
381.27271	212.4
381.32324	114.6
381.34772	76.4
382.17374	24.3
383.13004	114.6
383.30261	42.3
385.21667	276.3
385.26816	106.7
385.34097	94.0
386.35449	27.1
387.30997	106.1
389.26544	375.9
391.28488	1239.8
391.33139	287.3
391.41302	6.0
391.8053	8.1
391.90857	44.5
392.27942	79.8
392.32809	25.4
392.60419	12.2
392.67526	31.6
393.26169	63.0
393.28796	20.1
394.28876	59.8
395.06808	47.0
395.10831	38.5
395.172	41.4
395.32538	219.7
396.34045	146.8
397.31073	57.2
399.28046	54.5
399.35147	72.6
400.33069	113.9
400.77017	37.9
401.314	221.0
401.66376	71.8
403.28229	235.1
403.3551	1174.4
403.53165	15.3
403.58801	26.3
403.79019	51.6
404.36502	139.2
405.2756	28.8
407.24295	13.3
409.30182	223.2
409.34326	441.9
409.42151	6.0
409.94098	41.1
410.24042	184.8
410.33627	30.2
410.49832	23.1
411.3204	57.7
411.3743	79.7
413.26746	88.4
413.34018	1582.7
413.6817	20.1
414.27637	23.1
414.3399	21.2
414.43219	23.3
417.33014	172.9
419.32831	783.9
420.31183	134.0
420.78561	67.4
421.4205	31.1
425.57837	22.1
427.31482	88.3
427.35519	1338.4
427.44565	13.3
427.4762	52.3
427.53195	10.1
428.17953	107.0
428.2225	12.0
428.36374	194.5
429.3367	133.7
430.3703	259.2
431.11444	46.8
431.16379	26.9
431.34714	316.7
431.93661	39.0
433.20316	71.7
434.38852	84.6
434.99234	51.9
437.3414	4568.5
437.45416	18.1
437.56653	107.3
437.63849	12.0
437.70337	23.8
437.85568	31.9
438.34174	366.5
438.43661	6.0
439.04892	7.3
442.33789	169.4
442.42847	9.3
445.23709	145.6
445.32437	120.1
445.36444	602.3
446.24783	12.2
446.37274	21.4
447.24774	87.4
447.32053	83.5
448.34607	118.5
450.22458	14.9
452.43713	14.7
455.23288	22.0
455.35098	3884.7
455.44232	12.2
455.9306	8.0
455.98077	26.5
456.0123	27.1
456.35187	604.6
456.42838	28.4
458.25793	44.3
458.42139	31.5
459.09271	36.0
463.37183	77.9
470.55008	29.3
473.16977	147.2
473.29764	17.1
473.36154	9718.2
473.54733	38.0
473.61603	18.1
473.74185	131.3
473.85718	16.0
473.92319	31.6
473.99344	24.5
474.13193	81.8
474.19839	12.0
474.25894	7.0
474.367	668.3
474.53918	14.0
478.33008	93.7
479.32373	16.2
484.00989	25.8
491.33014	1277.4
491.36938	4876.8
491.55966	43.1
491.62848	87.1
491.76648	40.6
491.79886	66.1
491.93762	54.3
492.04538	26.1
492.11435	57.1
492.20416	145.8
492.2551	15.1
492.30566	143.7
492.37088	573.3
492.51617	7.0
492.6907	42.7
505.88361	45.8
506.34698	100.6
524.36945	57.7
524.93744	8.0
525.37311	67.7
534.23657	48.4
565.87988	41.6
566.53223	34.1
573.17139	13.2
585.25012	23.1
615.76337	28.9
623.2168	38.1
651.36005	49.2
735.50568	10.2
742.27026	62.8
764.27185	27.8
767.06372	20.2
778.57758	12.2
780.47388	36.6
797.54541	25.0
798.55054	94.0
800.58295	16.0
904.27936	33.4
946.84863	23.1
948.86322	23.2
999.47095	56.1
1040.28821	12.0
1071.47009	17.2
1093.41431	53.6
1130.42737	41.3
1137.47546	46.3
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IF8
PEPMASS=491.373335
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=34.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 56.0628; buddy atomic difference: 4C, 8H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IF8
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IF8
SCANS=2623
ADDUCT=[M+H]+
EXACTMASS=490.36603531
FORMULA=N/A
SPLASH=splash10-007c-0234900000-298e2f7ec8d23d04fc4d
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
95.08446	26.0
97.09774	40.0
99.28369	26.0
105.07121	34.0
109.09584	30.0
115.07123	36.0
119.08734	59.0
121.09912	41.0
123.11603	43.0
124.12109	40.0
126.05739	39.0
133.10136	44.0
135.11394	45.0
145.10051	30.0
149.13144	28.0
152.14923	22.0
153.12621	45.0
157.10069	49.0
159.07997	37.0
161.09412	35.0
161.1319	54.0
162.9093	35.0
163.1432	46.0
165.16026	27.0
167.28975	32.0
171.11432	33.0
173.11766	20.0
175.1427	33.0
177.12709	38.0
177.15749	27.0
178.10097	38.0
179.13577	39.0
185.13028	30.0
187.14818	30.0
193.07935	31.0
198.1548	23.0
201.16402	38.0
207.21039	27.0
210.06702	22.0
211.10706	31.0
214.015	26.0
215.13313	40.0
217.03067	43.0
217.09784	29.0
219.1759	25.0
221.10849	22.0
223.16577	120.0
231.13387	27.0
232.1313	22.0
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232.2093	33.0
235.14149	34.0
235.16991	42.0
237.18748	44.0
243.21814	54.0
244.21159	28.0
245.18701	24.0
249.18098	77.0
251.18494	45.0
251.20573	27.0
252.19992	35.0
253.18304	32.0
257.14264	27.0
257.23648	30.0
259.18451	19.0
259.21463	37.0
260.15103	19.0
261.10818	21.0
262.25244	16.0
264.23575	21.0
267.13455	55.0
267.17377	25.0
268.1459	29.0
269.14996	39.0
271.16925	30.0
275.16437	23.0
279.16547	31.0
285.18613	33.0
285.21317	32.0
287.24487	32.0
288.20364	23.0
299.15793	25.0
299.25058	25.0
300.26257	39.0
301.82477	32.0
302.22849	60.0
302.34161	20.0
303.22784	26.0
304.24136	34.0
307.26926	41.0
313.21402	30.0
315.24048	26.0
315.27051	33.0
316.05344	24.0
318.24435	16.0
325.22675	46.0
326.74423	32.0
329.13608	22.0
329.28732	23.0
330.2533	29.0
330.29703	28.0
331.23166	30.0
331.26111	28.0
333.27438	90.0
339.22784	29.0
340.27463	21.0
341.31482	48.0
342.25031	50.0
343.29874	31.0
347.29584	25.0
348.19791	51.0
349.19244	35.0
349.25906	20.0
349.29755	31.0
350.14554	35.0
350.23956	35.0
351.25305	17.0
353.26971	17.0
355.26715	60.0
357.28354	30.0
361.30106	50.0
362.83154	33.0
363.18027	21.0
363.25275	17.0
366.76315	19.0
369.47391	24.0
371.29507	32.0
375.33151	44.0
377.07932	24.0
377.26685	151.0
377.34424	48.0
379.27539	25.0
384.20764	20.0
387.19904	31.0
391.27423	31.0
392.28632	74.0
393.30273	35.0
405.23428	18.0
409.3797	22.0
413.38129	26.0
414.3432	29.0
417.3385	29.0
419.3161	24.0
420.33243	32.0
421.33392	21.0
423.35849	26.0
426.34039	20.0
427.36469	27.0
429.37823	29.0
437.1929	17.0
437.34546	66.0
439.35345	80.0
445.37387	55.0
447.34109	21.0
447.39557	26.0
454.33871	33.0
455.35004	86.0
456.32452	32.0
457.36887	119.0
458.37341	55.0
458.40009	44.0
459.37704	16.0
469.30603	19.0
471.24863	22.0
471.34937	27.0
472.34348	22.0
473.36618	343.0
474.36429	82.0
475.32635	43.0
475.38235	173.0
476.38376	34.0
477.32336	39.0
477.40759	30.0
484.40741	17.0
487.36591	31.0
488.3446	122.0
488.96042	31.0
489.21432	26.0
489.35837	577.0
490.27969	16.0
490.3252	94.0
490.35666	148.0
491.26306	70.0
491.30472	48.0
491.3746	267.0
491.61615	35.0
492.36655	90.0
493.23514	17.0
493.34216	107.0
493.41727	57.0
494.37198	25.0
494.77573	17.0
495.3353	19.0
497.30133	19.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IF9
PEPMASS=491.373871
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 56.0634; sirius atomic difference: 4C, 8H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IF9
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IF9
SCANS=2624
ADDUCT=[M+H]+
EXACTMASS=490.366570849609
FORMULA=N/A
SPLASH=splash10-007o-3943300000-d56a20fb8a07c70bf79b
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Orbitrap Fusion
IONIZATION=ESI
CHROMATOGRAPHY=LC
52.46117	2012.8
67.05421	22233.2
69.06986	20667.2
70.94998	2631.1
71.04888	6943.6
71.0854	4531.9
73.94668	2119.3
79.05421	22442.1
81.06982	59468.3
83.04894	4176.2
83.08543	18735.4
85.06441	8247.4
85.10098	4559.6
87.04401	13664.9
89.05954	13055.8
91.05409	21898.1
93.06979	55267.7
95.04885	3490.1
95.08182	2870.6
95.08538	47541.4
97.06467	18917.6
97.10108	19920.5
99.04388	14777.8
99.08031	14477.2
101.05927	5433.9
103.07498	3392.3
105.06969	34136.6
107.08159	2509.1
107.08541	38835.8
109.06446	3189.9
109.10109	30905.9
111.04365	3687.0
111.11652	4839.1
113.05928	3919.6
114.30916	2179.3
115.0386	4632.4
116.20006	2385.8
117.06971	11625.8
119.08524	34034.0
121.06423	8864.6
121.09672	2730.8
121.10097	30810.7
123.07985	7473.8
123.11637	18219.4
125.05946	11422.1
125.09571	5068.3
127.0749	3263.7
129.06934	8184.4
131.08533	30466.8
133.06429	3616.3
133.08543	5406.8
133.10091	36828.0
135.08026	22912.0
135.11116	2621.0
135.11656	23198.1
137.09541	7648.8
137.13185	7342.0
139.07509	2193.1
139.11098	2700.2
141.0694	2375.9
141.12721	2915.2
143.06981	14011.3
143.08516	14673.7
145.06412	4079.2
145.09586	2360.5
145.10077	28423.9
147.08003	13567.9
147.11635	21266.4
149.09569	20978.1
149.1321	12846.3
151.11099	4831.9
151.14705	3405.6
153.09021	7572.5
155.08492	6658.2
157.10071	13374.9
159.07973	8202.3
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161.08002	3191.8
161.09569	12948.7
161.13197	26898.5
163.11116	5717.3
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167.08463	2608.3
167.106	5042.3
169.10049	9292.5
171.11595	11932.0
173.09529	12734.0
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175.14781	24034.0
177.16281	7968.7
179.1059	4390.5
179.14174	4841.0
181.10025	6762.0
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183.11595	9458.8
184.07268	3376.1
185.09541	3746.1
185.13162	7670.8
186.16588	2161.0
186.26993	2308.6
187.11092	6396.8
187.14757	21291.2
189.12677	5698.2
189.1633	21088.6
191.10596	4859.8
191.17883	8634.4
193.12192	2753.4
195.11624	6580.5
195.13686	3867.9
197.13171	5687.8
199.11092	3582.5
199.14726	9287.2
201.12578	2681.9
201.16304	14252.0
203.14186	5248.2
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205.12106	2918.7
205.15831	17010.8
207.11604	4237.5
207.13667	4886.0
207.17354	5689.5
209.13127	4579.4
211.14737	6799.3
213.16289	8655.6
215.14261	4551.2
215.17845	6412.8
217.15788	17895.0
217.19402	7562.2
219.11757	2805.7
219.17345	6259.5
221.13123	3997.8
221.15294	5818.5
222.7049	2438.4
223.14746	4992.1
223.16843	24060.4
225.1626	4922.5
227.142	6061.2
227.1787	7405.3
229.1573	7431.8
229.19397	4190.0
231.13707	5918.7
231.17337	6154.0
233.15311	4444.6
235.147	2550.6
235.16861	14971.4
237.1272	4668.0
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239.14185	4997.6
239.16165	5376.9
239.17841	8758.9
241.15746	3783.0
241.19377	5304.6
243.1375	3234.7
243.17334	7388.4
243.21014	5102.3
245.15259	4844.5
245.18893	8723.1
245.2256	4999.1
247.16817	5090.8
249.18398	11374.1
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251.19942	7538.5
253.19354	4460.6
255.17313	3263.0
257.15268	4884.2
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260.54483	2534.8
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263.19977	10316.7
265.69745	2555.6
269.18906	3133.5
271.16931	2906.5
273.2572	2926.7
275.1991	6899.9
277.21548	9748.6
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281.22421	3040.7
283.16824	2705.2
289.21494	4496.2
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303.22858	4158.1
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313.21442	4785.7
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315.23077	4539.9
315.26764	2909.7
317.24622	5548.2
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323.23572	7830.3
325.21588	3023.0
325.25046	2792.4
327.23151	11524.1
329.24698	5265.3
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331.26196	7662.9
331.29773	13187.2
333.27765	5585.8
337.2514	5175.7
339.23077	3587.9
339.26785	11084.3
341.24631	34816.6
343.22696	2882.2
343.26196	2782.0
345.24091	3015.5
345.27835	4729.9
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353.2464	6413.0
353.28314	3691.7
355.26178	10186.6
357.27774	22618.1
359.25632	11082.9
359.29352	3613.3
361.23563	3251.4
361.30893	9187.2
363.25143	2964.2
367.2619	3936.2
373.27197	6138.5
375.28879	6787.8
375.32492	31825.8
377.26764	33477.0
391.28342	14381.6
401.31891	2936.3
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413.34131	4364.3
419.32864	9686.0
427.35529	9328.5
431.15359	3116.9
434.82877	2685.4
437.34009	32099.5
455.35074	33907.0
457.26154	3199.4
459.27103	3073.4
468.28171	6297.4
473.36102	102640.0
491.33548	4608.3
491.36957	89117.4
491.41006	5428.5
491.96802	4133.3
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IFA
PEPMASS=491.373417
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 56.0629; sirius atomic difference: 4C, 8H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IFA
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IFA
SCANS=2625
ADDUCT=[M+H]+
EXACTMASS=490.366116900635
FORMULA=N/A
SPLASH=splash10-05ic-3976400000-5a30cadbd8523bc6d832
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
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40.55544	43.6
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66.99689	76.2
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71.11239	9.1
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79.05469	49.0
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81.07005	1316.2
81.31497	81.7
81.33508	44.8
81.46921	35.0
81.53934	80.7
83.08561	689.9
83.12807	7.2
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84.08792	71.6
85.06447	442.7
85.10067	400.8
85.12813	14.2
86.10989	31.0
87.04345	244.2
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91.053	222.2
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95.85361	78.3
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97.13941	18.5
97.52738	24.2
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99.04396	559.2
99.0804	642.9
99.36774	15.4
99.57503	14.9
105.07043	947.8
106.07229	127.5
107.08646	658.0
107.13367	6.5
109.10018	820.8
109.14066	7.0
109.69183	15.2
111.08049	141.0
111.11729	193.1
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113.06127	156.1
113.095	198.8
115.03751	360.5
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115.11482	5.0
117.05428	80.4
117.07145	103.9
119.08549	1589.4
120.07984	52.6
121.06418	236.8
121.10077	918.4
121.25014	9.2
121.35999	10.9
121.47262	11.6
122.10432	104.6
122.13632	8.0
123.08073	146.3
123.11735	1233.3
125.05936	704.3
125.13335	45.1
125.68748	16.5
126.7011	37.2
127.07542	1023.2
127.10878	239.5
127.14833	13.0
129.08939	379.4
131.08289	691.4
131.14766	12.0
131.33974	42.8
133.10025	986.9
135.08118	693.4
135.11542	623.6
135.36261	24.1
135.54068	25.1
136.1162	32.0
137.09544	372.0
137.13319	296.0
137.17717	10.2
139.07593	393.8
139.11163	531.2
139.43059	27.0
141.09108	438.2
141.12297	124.4
143.06816	106.0
145.10178	380.6
145.50345	14.9
145.84744	12.7
146.09917	24.7
147.0813	304.7
147.11618	98.3
148.08295	73.4
149.09517	303.0
149.13403	339.4
149.19225	34.0
149.57666	34.3
150.98178	38.5
151.07539	67.0
151.11003	134.1
151.14766	89.6
152.88155	78.2
153.08891	417.7
153.129	147.7
155.10408	101.7
157.10201	256.2
157.12018	158.8
159.11641	100.8
159.28409	20.0
159.56944	18.3
161.0952	636.2
161.13257	537.2
162.13387	46.4
163.07407	262.9
163.10992	379.4
163.14769	1177.1
165.08994	202.1
165.12801	193.3
165.15961	54.8
165.93536	9.0
166.08348	176.8
167.03519	132.0
167.10637	768.7
167.16028	8.3
168.81491	10.2
169.10374	210.7
169.12605	270.1
169.15656	77.9
171.07751	51.3
173.09593	198.6
173.13327	195.0
173.47337	24.4
175.11238	52.0
175.14688	905.7
175.30565	60.0
176.11523	66.3
177.08786	71.1
177.123	136.0
177.16347	129.0
177.19318	10.1
177.73595	32.0
179.10681	600.2
179.1424	469.4
179.19424	16.4
179.54166	172.5
181.12166	446.8
181.17859	17.4
182.12764	130.0
183.11307	185.6
183.13629	43.4
184.06985	303.0
185.12975	320.0
185.20763	5.0
187.10605	81.2
187.14751	989.9
187.19725	24.1
187.35771	7.3
189.1268	571.2
189.16351	1630.0
190.09514	19.1
191.1037	176.0
191.14474	166.3
191.17946	312.6
193.10272	77.7
193.15875	272.9
193.19543	90.0
193.4614	29.5
194.19518	56.3
195.13875	27.4
197.13295	180.9
199.02174	84.6
199.11072	38.1
199.14856	537.7
199.6382	40.2
200.83614	22.1
201.12352	178.0
201.16362	252.9
203.13922	165.6
203.17816	506.4
203.24629	8.0
203.53857	24.1
203.9888	375.4
204.04793	7.0
204.14246	260.9
204.19681	12.6
204.9772	135.6
205.15892	1033.7
205.19115	183.6
205.31395	15.1
206.19824	196.0
206.23157	20.7
206.29173	15.0
206.3567	20.3
207.11266	123.3
207.13376	314.0
207.17252	445.5
207.20271	112.8
209.15073	235.3
210.1357	46.7
211.14816	255.7
213.13058	106.0
213.16087	31.1
215.14214	249.3
215.17946	307.5
216.12085	102.2
217.04636	142.9
217.10356	65.2
217.1209	106.3
217.159	556.3
217.1918	187.7
217.56532	33.4
217.97078	108.4
218.00266	228.1
219.06564	96.0
219.13864	141.0
219.17	224.5
219.205	73.9
219.31769	16.1
219.33315	26.1
221.07532	140.7
221.14717	129.1
221.22331	190.7
221.99352	43.8
223.09853	14.4
223.17	1586.7
224.16911	96.1
225.12617	190.5
225.16156	75.1
226.93787	47.1
227.04935	90.6
227.17998	183.4
229.12279	87.1
229.1571	172.2
229.19531	260.2
229.99802	85.8
230.07117	58.1
230.10254	10.0
231.13756	78.0
231.17345	445.9
231.21147	280.2
231.37561	16.0
231.61232	37.7
233.15446	90.8
233.19034	180.5
233.25195	25.1
233.33694	39.0
233.81528	23.3
234.155	226.6
234.20007	12.2
235.09608	238.8
235.16867	992.1
235.30827	19.5
236.12029	84.9
236.17311	103.7
236.25703	12.0
237.18434	1308.7
237.26741	5.1
237.48804	25.2
237.63918	24.7
237.8887	38.6
239.17827	410.2
239.22374	24.2
239.24371	11.0
239.4055	30.0
241.16243	46.0
241.19539	286.0
242.15625	98.7
242.3195	14.0
243.13824	38.0
243.17387	381.4
244.76166	48.0
244.99068	79.3
245.15514	240.7
245.18874	208.2
246.03094	46.0
246.19151	78.0
246.22772	27.1
247.16872	272.2
247.20305	88.0
247.2397	114.7
248.24622	217.7
249.18324	585.0
249.23776	9.0
250.02902	31.1
250.10487	11.3
251.17725	202.8
251.19592	195.6
251.24292	10.9
251.30556	45.3
253.15657	140.2
253.18793	145.0
253.32793	29.0
253.45003	12.2
254.1424	47.0
255.20885	267.1
257.19092	626.3
257.24054	23.1
257.27313	10.0
259.01639	46.0
259.16379	94.2
259.20718	283.0
259.97522	97.7
260.0105	6.0
260.05884	62.5
261.14285	120.8
261.18616	661.2
261.22354	99.2
261.26639	70.0
261.5881	48.2
262.22958	95.0
263.15814	25.4
263.19727	269.1
263.68842	59.0
265.0712	18.9
265.18393	61.9
265.21646	473.2
267.16577	54.4
267.20718	141.6
269.19434	57.6
269.22952	104.3
269.70279	53.2
271.20645	56.1
271.23608	63.2
271.48132	30.2
273.18005	301.4
273.25449	113.5
273.6055	11.0
275.07837	116.0
275.13773	6.1
275.15952	50.9
275.19727	418.2
275.23856	156.8
275.26273	77.5
276.19434	23.0
277.21512	1330.7
278.21378	124.8
279.15753	242.1
279.17233	226.9
279.21176	309.9
279.79501	44.5
280.23486	141.3
281.18777	106.8
281.22217	73.0
284.19827	33.3
285.186	149.0
285.57535	27.6
287.06628	38.0
287.20175	5.0
288.20227	57.2
289.17569	310.1
289.21295	316.2
289.26819	25.2
289.30295	8.2
290.24704	123.6
291.15445	16.5
291.23117	409.9
291.53812	39.6
292.84393	8.2
293.20355	89.5
293.24454	208.6
295.23972	138.6
297.21881	286.0
299.19452	78.1
299.23471	117.1
299.27341	114.7
303.23663	32.8
303.28674	68.0
303.40234	48.0
304.22849	119.9
305.02307	15.1
305.12955	38.4
305.24634	367.2
305.31726	21.8
306.09659	56.8
306.13687	130.2
306.17752	30.2
307.20511	358.8
309.22003	472.0
309.24603	146.4
311.23825	101.5
311.27753	113.0
311.45322	77.6
311.68265	49.0
312.22314	24.0
313.21338	275.7
313.25128	159.8
313.28476	111.9
313.33029	11.2
313.36096	21.3
313.76129	13.1
314.3837	43.2
315.14874	21.1
315.23151	136.7
315.26746	147.2
315.42059	12.5
316.2692	10.4
317.24792	730.0
317.8652	27.4
319.19913	18.1
319.2352	166.5
319.263	228.5
320.14096	49.9
320.18869	75.5
320.25	24.0
321.22366	97.2
321.25446	132.0
323.23758	83.1
323.53287	50.9
324.2265	39.0
324.28348	69.6
324.30795	15.0
325.1514	106.0
325.21106	528.1
325.28723	99.8
325.47415	64.7
326.13156	6.4
326.21979	24.4
327.23145	987.4
327.78662	23.0
329.2431	586.1
329.28162	214.2
329.33099	14.0
329.51404	10.0
329.8992	15.0
330.28592	69.7
331.26181	487.3
332.2674	209.6
333.24265	93.0
333.27835	821.9
333.64883	41.1
333.86441	70.6
334.23361	16.1
334.28458	23.0
335.22296	231.1
335.27142	167.0
337.18314	20.4
337.25064	302.5
337.29221	117.0
339.23035	313.3
339.26645	519.3
339.81104	56.6
339.83942	201.1
339.92053	8.2
340.24155	94.3
340.26685	66.4
340.69223	25.2
341.2446	1307.3
341.32089	85.2
343.21304	65.0
343.25827	86.1
343.30338	58.3
344.26169	26.9
345.25272	91.6
345.65909	21.2
347.16071	45.4
347.2511	164.4
347.2926	423.5
348.02347	96.1
348.08478	73.5
349.24326	301.3
351.26245	150.5
353.24863	225.5
353.2847	181.0
354.2854	37.0
355.26276	615.3
356.30432	12.2
357.15164	26.3
357.24063	242.3
357.27719	961.1
357.81573	39.2
358.23993	63.4
358.28894	112.6
358.41455	7.0
359.26074	624.0
360.26166	211.7
361.23196	93.2
361.30493	117.8
361.90152	16.3
362.24866	41.3
363.2634	44.4
365.26297	77.7
367.04987	133.2
367.12433	6.0
367.25858	178.1
367.71173	23.3
368.26855	209.4
369.27628	75.9
369.32504	6.3
371.24063	10.5
371.29565	16.2
372.25891	76.2
373.2753	319.9
373.75266	73.4
374.26569	56.0
375.25226	317.2
375.28314	350.6
375.32425	1355.7
375.41965	8.0
375.74313	16.0
375.83881	18.2
376.28961	58.0
376.3255	270.1
377.03894	14.4
377.26697	869.4
377.34274	94.0
378.26352	119.5
378.3028	12.0
379.24982	23.0
379.29071	55.7
381.26892	54.2
382.65237	19.6
383.25211	101.6
385.81381	43.0
386.19547	207.1
389.27231	52.6
389.31952	53.5
390.6442	85.0
391.16901	54.9
391.28351	740.9
391.35583	200.3
391.41501	9.2
391.6825	64.1
392.10971	9.1
392.47247	107.4
393.31671	37.2
393.93695	30.8
394.05359	15.2
395.31921	60.8
395.67056	36.7
395.99026	38.7
397.3017	75.4
397.91495	31.7
398.1922	81.0
400.49973	60.2
401.31436	31.2
401.71832	75.0
403.284	61.6
403.35812	30.0
404.1687	14.1
404.23856	54.2
404.28775	6.2
404.35312	164.0
405.08179	38.6
405.72388	70.1
409.33554	212.7
409.40552	5.1
411.32346	122.2
411.42963	13.2
413.20239	24.0
413.33731	365.0
413.40775	75.0
413.95911	15.0
414.21402	118.0
414.34134	103.0
414.98148	159.1
415.73883	96.1
418.2168	162.0
419.32712	209.8
420.33139	124.0
420.82932	17.1
422.93494	59.5
426.17007	53.6
427.35608	423.2
427.82263	171.5
429.31168	42.2
430.33585	30.9
431.22977	26.0
431.34528	158.8
437.26816	101.1
437.33966	1705.2
437.41916	23.0
437.49899	8.0
437.56445	26.0
437.60306	29.5
437.7027	8.1
437.78021	42.4
437.80539	18.0
438.23877	153.7
438.28058	12.8
438.33386	91.5
438.55515	23.9
438.88699	30.7
439.78131	9.3
445.3671	79.2
447.33698	19.1
447.38321	49.4
449.99609	22.1
450.18015	139.4
450.22525	25.2
451.22382	110.5
455.3504	2549.6
455.45645	96.2
455.62769	28.1
455.68878	38.6
455.78342	32.5
455.88733	38.2
456.36353	21.5
456.41846	11.5
458.26053	106.9
459.25757	92.2
459.2934	45.2
459.3916	42.9
460.26669	69.4
460.34253	28.0
463.37259	44.0
464.37006	34.2
467.9472	16.7
473.17493	104.7
473.36304	3469.0
473.66858	24.8
473.71518	19.4
473.75354	64.1
473.86676	43.2
474.06439	49.4
474.15482	27.4
474.26199	63.9
474.36691	330.4
474.42874	64.3
474.56854	37.8
474.586	36.0
474.72366	44.7
474.75571	36.0
474.79834	45.1
474.94974	22.1
475.24545	51.6
475.51831	22.7
479.61591	42.8
490.35175	61.4
491.22812	81.0
491.29654	190.4
491.37085	3133.7
491.96979	27.5
492.08398	23.1
492.13174	14.0
492.32065	94.1
492.3757	412.8
506.35468	59.3
520.76428	29.0
533.10535	39.1
587.68359	13.1
598.3031	69.7
710.89532	11.1
715.85669	61.5
726.41595	30.2
743.7558	15.1
754.63757	29.4
812.0105	41.5
858.37921	48.2
1158.53662	27.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IFB
PEPMASS=491.373516
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 56.063; sirius atomic difference: 4C, 8H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IFB
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IFB
SCANS=2626
ADDUCT=[M+H]+
EXACTMASS=490.366215735973
FORMULA=N/A
SPLASH=splash10-00du-4986600000-5dd7061710b43b917b4d
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
29.95229	40.4
38.96229	31.1
43.01814	71.6
43.05449	983.3
43.08239	11.1
44.04927	141.0
44.54349	26.3
45.80892	11.0
46.06433	64.1
55.05373	1009.8
55.29028	45.4
57.03159	105.6
57.07008	1430.0
57.10465	17.2
67.05412	1927.1
67.08262	38.2
67.21948	71.7
69.03194	24.4
69.07023	3158.5
70.25327	10.9
71.04906	1092.4
71.08607	598.5
72.08926	469.8
72.12373	16.0
79.05468	673.6
81.04124	17.2
81.0694	2497.3
81.10259	59.2
81.12739	57.1
81.33421	21.2
83.04951	292.2
83.0857	1420.4
83.1813	36.9
83.28554	22.6
85.06274	192.0
85.10149	541.3
87.04446	291.3
87.08064	26.0
87.1553	22.2
91.05391	317.7
91.08139	7.0
91.50337	24.6
93.06936	1894.0
93.1041	57.0
93.21784	31.8
93.39252	10.0
95.04465	53.3
95.08569	1994.2
95.12759	20.0
95.25715	63.2
96.14304	26.2
97.06531	660.0
97.10094	1714.8
97.65081	18.0
99.04342	1594.5
99.08005	1000.4
99.12035	8.0
99.29353	33.0
99.44254	35.7
100.04359	116.1
100.59027	16.3
101.06063	233.8
105.06875	433.1
107.04562	86.1
107.0848	1192.2
107.11865	46.5
107.60083	92.1
108.08576	167.7
108.89911	40.0
109.06281	195.0
109.10056	1537.5
109.13512	119.1
109.26482	28.3
109.31281	26.2
111.0779	251.1
111.11558	963.4
112.12155	18.0
113.05813	274.4
113.09774	85.1
115.0387	330.8
115.07443	493.2
115.13336	9.0
117.05467	366.3
117.06675	228.3
119.08583	484.7
121.06355	314.2
121.10102	1208.9
121.13306	34.3
121.71374	49.0
123.08009	317.6
123.11601	2059.1
123.23538	17.0
123.3652	29.0
123.60078	6.0
124.11906	141.2
125.05914	477.2
125.09454	649.1
125.12986	131.3
125.19501	18.2
125.22617	24.1
127.07405	660.0
129.0696	89.3
129.08191	73.3
131.0849	562.3
131.13139	8.3
133.06082	192.1
133.09993	1658.1
133.34023	10.9
133.6053	60.2
134.10289	76.1
134.35321	110.1
134.38167	53.1
135.0795	912.6
135.11674	951.2
135.16333	18.8
135.29349	6.2
135.56648	24.4
137.0594	118.1
137.09479	722.5
137.13022	390.5
137.16396	9.1
137.26253	16.1
138.13484	181.2
139.07336	35.0
139.11143	515.8
141.0901	109.0
141.12769	390.1
143.08461	466.0
143.11314	21.0
143.43636	51.4
145.1004	831.5
145.21185	12.7
146.10416	121.7
147.08003	263.9
147.11499	655.4
147.16054	8.1
147.4133	26.1
148.11661	30.8
149.09503	638.4
149.13104	516.9
149.45125	32.7
149.87775	14.2
150.1019	76.7
151.11157	572.9
151.14441	71.3
151.2384	38.9
151.8757	12.2
153.03195	73.8
153.08934	511.6
153.12784	226.6
155.10199	98.1
155.13727	7.0
156.10136	61.9
157.10129	527.0
159.0791	296.7
159.11842	510.8
159.15981	7.2
159.41568	33.4
159.43507	19.7
160.11816	88.5
161.09195	146.1
161.1329	1478.7
161.18405	34.0
163.11087	399.0
163.14676	1936.3
163.29832	11.1
163.75551	11.3
164.15007	171.4
164.3889	8.0
165.09096	359.0
165.16176	181.3
167.10545	936.9
169.10014	281.7
169.11743	288.1
169.17172	10.0
169.71951	8.3
171.09708	394.5
171.11563	793.4
171.16107	32.6
173.01083	105.0
173.09625	887.5
173.13261	811.4
173.19191	5.0
173.21193	6.0
175.01544	38.1
175.11183	264.9
175.14828	1495.7
175.87682	14.0
176.11107	70.8
176.14983	155.9
177.05223	51.7
177.16331	791.7
178.16817	164.3
178.28734	42.2
179.10654	638.1
179.18044	33.5
179.42729	35.0
179.82379	28.5
180.06194	60.2
181.09444	76.4
181.12016	606.3
181.15451	90.6
183.12	157.8
183.13821	240.5
184.07434	138.8
184.13933	68.0
185.09518	342.9
185.12979	205.4
186.09262	44.1
187.11072	150.4
187.14772	1114.1
188.10588	54.1
189.12662	311.8
189.16283	1375.9
189.32364	7.2
190.0948	38.0
190.16884	302.0
191.09955	85.8
191.14243	367.6
191.17804	281.7
192.10423	7.0
192.14433	152.4
193.12097	238.0
193.16621	14.7
193.19264	311.6
193.24451	7.4
193.40298	11.0
194.20421	15.5
195.11282	78.9
195.13741	152.1
196.12169	180.9
197.13347	254.9
197.18889	6.2
197.87474	52.8
199.11336	168.4
199.14799	803.1
199.41199	12.0
201.08516	30.8
201.12714	262.0
201.16444	798.7
202.16731	54.2
203.10246	75.1
203.14281	381.4
203.17749	175.9
203.45607	31.9
204.15079	31.6
205.10181	154.7
205.12025	190.7
205.15683	1567.5
205.19438	256.5
205.36171	36.7
205.48813	15.6
206.1599	48.0
207.13992	174.2
207.17189	455.1
207.21091	168.1
207.4568	43.6
207.58109	208.0
208.21405	89.0
209.12987	245.9
209.15054	142.7
209.21861	13.1
211.09502	1230.5
211.14014	175.2
212.09665	99.2
213.08937	43.1
213.12579	64.1
213.1608	568.5
213.19621	43.0
213.21629	26.0
214.16183	36.2
215.14305	244.0
215.18018	323.3
215.49464	64.0
216.18106	68.0
217.12535	158.2
217.15848	872.5
218.16069	134.2
218.19188	103.5
219.13757	109.2
219.17307	291.0
219.20912	360.5
220.17815	9.1
221.15135	294.1
221.22594	185.2
221.27855	8.0
221.3822	23.9
221.49081	27.0
222.14957	147.4
223.14647	397.0
223.16728	1630.1
223.22974	12.6
223.71846	28.7
224.1667	121.9
225.05052	95.2
225.16084	240.6
227.14226	214.0
227.17828	655.8
227.24237	7.0
227.36731	20.1
229.15491	218.3
229.19406	268.0
229.24303	8.0
229.81203	18.1
231.13576	124.9
231.17239	478.7
231.20638	114.7
232.17784	238.3
233.01303	110.0
233.15005	365.1
233.22208	254.2
233.26285	16.1
235.16832	2633.1
235.27892	16.0
235.41809	13.2
235.66359	23.2
236.13693	126.0
236.17354	78.6
236.20595	69.8
236.23383	149.6
236.58871	37.0
237.12511	321.7
237.1837	1126.7
237.22052	154.0
237.57338	14.5
237.66443	20.1
238.18944	328.0
239.15773	46.9
239.17888	531.7
239.24321	15.2
240.14954	197.0
240.17928	75.2
240.23164	46.7
241.04341	55.0
241.15924	538.7
241.19289	309.0
242.18369	28.0
243.1382	628.7
243.17368	362.3
243.2113	237.9
244.39131	27.4
245.1554	309.0
245.18716	923.7
245.22314	182.1
245.39264	22.4
245.66438	73.6
246.23224	15.3
247.12971	100.6
247.20607	174.6
247.24347	169.2
247.42329	32.4
248.0473	29.1
249.10753	100.3
249.14272	65.1
249.18394	714.0
249.23253	164.1
250.00099	31.0
250.06145	34.0
251.13907	263.2
251.17456	550.5
251.19788	891.7
251.25668	23.3
252.14671	111.0
252.94423	15.6
253.1685	167.2
253.19456	294.5
254.45273	57.7
255.13733	153.6
255.17264	192.1
255.21085	56.7
255.92448	33.0
256.36417	23.0
257.14822	90.0
257.19006	381.5
257.22601	154.3
257.50229	17.1
258.20004	215.2
259.13754	98.3
259.20316	154.0
259.23843	299.5
260.16592	125.7
261.14914	157.6
261.18509	628.3
261.21719	293.8
261.25525	91.0
261.56931	44.2
261.73508	35.7
262.04688	24.3
263.16785	62.3
263.20245	536.0
263.26984	32.1
263.30374	40.2
264.20428	77.4
264.44028	50.0
265.1575	27.3
265.19281	364.2
265.21609	224.6
266.10364	39.8
266.20187	237.7
266.25491	12.6
267.17526	100.8
267.21182	92.0
268.21356	49.1
269.14948	95.4
269.19077	398.2
269.22461	386.6
269.9827	24.7
270.19547	74.5
271.16901	363.8
271.20645	228.8
271.24051	349.0
271.63586	77.1
271.77875	47.0
271.80209	7.1
272.24222	143.5
273.18378	155.2
273.21335	138.2
273.25491	142.6
274.06677	136.5
274.14148	42.0
274.16736	165.4
275.15457	41.6
275.19537	175.2
275.51794	23.0
277.21475	877.7
277.27078	16.1
277.56235	14.5
279.14325	12.0
279.17032	56.4
279.20963	266.8
280.23416	138.1
281.18546	93.7
281.2262	485.6
281.29132	14.0
282.2489	42.5
283.20303	247.8
283.24063	245.8
283.58224	26.2
284.20331	66.1
284.2417	110.9
285.18115	88.7
285.216	261.4
285.25723	266.7
285.31006	8.1
286.18607	86.2
287.19821	102.6
287.24261	66.8
288.19284	120.5
288.88318	21.2
289.08353	54.6
289.21637	290.5
289.57059	25.2
290.19006	102.9
291.23215	337.1
291.26706	148.9
292.23099	30.2
293.20444	112.3
293.24121	121.8
293.88452	48.6
295.23682	319.5
295.29892	6.2
296.89294	25.2
297.18774	174.0
297.22083	193.2
297.25919	92.0
299.06277	55.4
299.19562	274.9
299.23727	333.4
299.29529	10.0
299.58432	15.5
299.76031	50.7
299.82483	28.5
300.19925	147.1
301.12668	17.5
301.21426	221.3
301.24966	166.8
302.09274	63.3
303.2309	216.3
303.27325	73.1
303.60022	27.0
304.23849	58.0
305.00458	151.2
305.12476	45.3
305.17462	101.1
305.21725	257.5
305.24442	496.8
306.24872	154.3
307.2041	175.0
307.23804	232.4
309.22073	440.1
310.22034	52.6
311.20142	196.4
311.23514	278.2
311.27591	266.0
311.87222	13.0
312.24091	97.0
313.13794	40.5
313.21896	289.1
313.24963	530.1
313.48334	21.1
313.77893	17.2
315.23007	775.5
315.26349	253.4
316.23907	40.0
316.27478	161.9
317.20508	30.8
317.24521	177.7
317.28491	235.0
317.8082	23.1
318.25497	131.0
319.13159	23.8
319.18832	25.1
319.22021	81.0
319.2627	290.7
319.31631	195.5
319.50757	20.9
320.17453	46.1
320.26013	292.4
320.35501	12.1
320.58017	106.1
321.20441	116.9
321.2587	144.6
323.23715	235.3
323.26608	216.2
325.21552	445.0
325.24872	430.0
325.28372	175.1
325.54199	8.0
325.61749	45.6
325.82397	7.2
326.21576	255.7
327.13879	87.0
327.16901	11.2
327.23175	763.4
327.26202	240.5
329.20395	37.2
329.24661	329.9
329.28299	255.4
331.25571	234.6
332.25845	30.0
332.30386	68.4
332.50638	76.2
333.23553	61.4
333.27979	149.1
333.84772	19.9
334.24088	90.0
334.28018	244.5
334.33463	12.1
335.24191	334.6
335.2739	152.2
335.47623	17.7
335.57571	5.2
335.70309	26.2
337.25027	438.7
339.22961	261.4
339.2663	552.6
339.3082	194.8
339.69077	22.0
340.23196	71.2
340.30658	51.0
340.45059	13.0
341.21027	130.6
341.24811	1280.7
341.31174	79.6
342.25272	104.1
342.31079	26.6
342.99368	28.5
343.22525	566.2
343.26361	1166.5
343.37332	8.1
344.23727	15.1
344.29623	46.6
345.25015	368.5
345.27231	275.8
345.89099	26.3
347.21164	26.1
347.25949	121.1
347.2912	391.9
347.80081	30.1
348.19836	27.8
348.29831	69.1
349.24283	461.0
349.84625	34.2
349.8978	77.5
349.92108	21.3
350.19904	105.3
350.31104	55.0
351.30838	139.0
351.37769	5.0
353.24377	346.7
353.27896	319.8
353.34268	14.0
353.81451	67.1
354.25302	162.7
355.2623	797.4
355.33392	12.8
356.26785	216.1
356.30408	69.4
357.24136	87.9
357.27927	801.5
357.51224	14.1
357.63388	22.5
357.91342	10.0
358.27664	118.7
358.31122	81.9
358.36813	50.1
359.2608	404.8
359.28436	171.8
359.336	24.1
359.48755	27.1
359.57327	20.4
360.2066	40.0
360.29468	255.5
360.5961	13.0
361.23895	132.0
361.30917	505.8
361.40048	27.6
362.01675	15.6
362.16769	22.6
362.30771	154.1
362.38129	6.1
362.47098	59.9
363.26749	143.8
363.28421	177.0
364.24677	29.6
365.26636	92.1
366.77692	109.0
367.25705	395.1
367.33548	236.7
367.61005	27.0
369.27911	183.0
369.32272	86.0
371.25531	208.6
371.28799	148.7
371.33313	9.0
372.255	83.2
373.27975	457.8
375.23102	73.5
375.25235	44.3
375.32538	1983.6
375.56192	15.1
376.01245	16.9
376.28275	42.9
376.32446	72.8
377.26773	526.4
377.33212	206.9
378.25427	28.3
378.31473	31.1
379.25711	47.1
379.30298	8.0
381.27216	100.5
385.26871	62.6
385.34552	90.9
387.32239	69.4
388.2066	37.1
389.2681	103.9
389.31021	64.1
389.33539	29.4
389.3815	18.4
391.28189	1080.9
391.3671	13.2
392.25278	12.0
392.28702	49.0
392.33609	12.7
392.51566	19.3
393.25516	108.2
393.35556	30.3
394.28735	70.2
395.09467	46.1
395.29489	202.4
395.32611	434.9
396.31995	10.2
396.39267	23.1
396.69711	44.6
401.31412	51.8
402.3031	92.0
403.28427	109.2
403.35709	873.7
404.22504	47.6
404.35562	60.1
405.23941	19.3
405.29581	140.5
409.28	33.2
409.30841	29.0
409.34421	349.3
410.93732	61.9
411.32196	90.7
411.35907	49.3
413.09119	85.3
413.2171	114.8
413.33997	864.8
413.41318	11.2
413.45926	6.8
414.27246	34.5
414.33646	182.9
414.35324	131.5
417.28955	126.3
417.3327	55.1
418.22021	13.1
418.37479	104.4
419.05945	11.1
419.1889	42.7
419.21765	6.0
419.33017	826.2
421.16492	30.4
424.31793	11.8
427.35754	1265.9
427.92026	17.0
428.36011	94.1
429.09363	48.0
429.36877	255.8
431.27365	163.2
431.34924	362.7
432.07822	29.1
432.36334	63.1
437.34042	3500.5
437.89792	25.8
438.09439	14.3
438.34579	203.1
438.56036	17.0
439.3017	7.6
439.77615	17.8
445.32947	66.1
445.36862	217.3
447.32831	11.1
447.37405	146.5
448.34564	74.9
450.24063	126.3
455.35086	3087.2
455.664	50.3
455.77542	10.2
455.87112	5.0
455.93829	24.1
456.00851	32.9
456.22018	27.6
456.35736	332.3
456.48111	23.0
456.59906	36.0
458.20554	28.0
459.38416	40.9
463.37894	101.1
464.37607	104.8
473.36148	8350.9
473.49615	53.1
473.5405	60.7
473.66107	30.3
473.74841	76.6
473.78937	32.1
473.83612	10.1
473.91833	15.6
473.98627	36.9
474.1149	16.0
474.168	15.4
474.20038	26.0
474.31284	55.0
474.36685	720.6
474.56393	17.4
474.69821	30.3
475.11169	29.2
475.33701	81.9
475.58817	19.9
475.62497	31.2
481.90222	14.0
489.51852	19.4
491.37039	8836.5
491.51331	14.0
491.60254	54.6
491.6666	17.5
491.71368	29.3
491.74469	40.0
491.77548	44.2
491.90625	51.9
492.13342	8.0
492.20871	69.2
492.30002	15.0
492.37527	897.6
492.74765	11.2
492.78625	47.4
493.09561	30.5
493.19574	23.0
493.27393	16.9
540.46838	21.5
550.80841	19.0
573.10645	80.0
576.09088	26.0
598.66675	14.2
622.99951	40.3
650.3103	9.7
652.47015	62.0
743.29333	22.8
754.17627	16.0
754.45251	37.6
765.18689	53.5
800.55902	32.9
817.74542	46.2
827.40997	30.0
846.11017	40.0
910.61731	152.7
952.27271	25.2
959.75616	51.4
975.20221	20.2
1000.08667	24.0
1085.57397	24.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IFC
PEPMASS=491.373823
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=34.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 56.0633; sirius atomic difference: 4C, 8H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IFC
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IFC
SCANS=2627
ADDUCT=[M+H]+
EXACTMASS=490.36652324
FORMULA=N/A
SPLASH=splash10-05fr-0543900000-c8d5d27d9b0db096e0de
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
76.81499	34.0
79.05357	25.0
93.07032	35.0
95.08466	43.0
109.10295	31.0
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112.1239	24.0
117.07305	30.0
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120.08694	31.0
121.10101	81.0
123.11617	44.0
125.09448	21.0
129.07132	43.0
129.09279	26.0
130.04976	24.0
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131.07198	19.0
133.09955	76.0
134.10712	32.0
135.11598	39.0
136.12297	40.0
137.09912	19.0
137.13301	23.0
139.09962	32.0
141.07169	32.0
145.09802	80.0
147.11806	49.0
148.05855	23.0
149.09348	19.0
149.11264	37.0
149.13126	21.0
150.1057	28.0
151.05064	26.0
153.12706	45.0
157.10184	140.0
158.96765	27.0
159.11816	69.0
161.09796	25.0
161.1339	53.0
163.14688	74.0
164.11906	33.0
165.58011	14.0
170.10458	22.0
171.11469	34.0
173.02641	26.0
173.13419	19.0
174.08572	17.0
174.13474	19.0
175.11618	35.0
175.15169	113.0
176.15756	24.0
177.0323	31.0
177.16777	18.0
178.08702	27.0
182.99648	27.0
184.05627	21.0
185.12868	38.0
187.14786	148.0
188.12473	38.0
189.16376	149.0
191.17679	20.0
192.15588	35.0
193.16008	22.0
194.08868	20.0
195.00175	27.0
195.11705	34.0
197.13458	42.0
199.11098	35.0
199.14999	63.0
200.14735	28.0
201.16179	31.0
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203.14149	20.0
205.15952	88.0
205.19041	23.0
205.55855	26.0
207.13065	28.0
207.18127	68.0
207.4928	22.0
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216.01648	11.0
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217.18925	12.0
223.16742	38.0
225.1284	19.0
225.15634	47.0
226.1689	27.0
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229.20088	36.0
230.08527	24.0
231.17313	63.0
232.17699	23.0
233.12346	19.0
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236.11127	27.0
238.12677	15.0
241.19682	41.0
242.16431	31.0
243.1008	27.0
243.13705	22.0
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244.17555	17.0
245.172	23.0
246.17552	25.0
248.14111	19.0
249.19203	29.0
250.14	24.0
252.05049	15.0
253.19244	20.0
254.12463	20.0
256.16818	27.0
259.10876	42.0
260.15271	49.0
261.15768	25.0
263.17819	16.0
265.08502	22.0
265.17944	26.0
267.09525	28.0
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268.09641	20.0
270.17215	54.0
271.18323	30.0
272.16098	39.0
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276.16641	13.0
277.20886	34.0
279.20865	25.0
280.09958	29.0
280.2197	27.0
281.22296	12.0
287.18784	30.0
290.14096	27.0
291.17603	32.0
292.99036	24.0
297.17874	25.0
299.22949	22.0
302.21695	21.0
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309.21411	22.0
309.26056	14.0
314.6604	27.0
318.12918	26.0
318.21408	21.0
321.18506	46.0
323.24146	21.0
324.27164	21.0
329.28925	50.0
331.19171	24.0
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333.2536	20.0
336.29434	21.0
339.23801	18.0
340.26889	20.0
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342.29816	25.0
343.2218	18.0
345.25317	20.0
347.16635	24.0
347.24228	22.0
347.28802	23.0
351.26202	25.0
354.09222	12.0
354.15991	31.0
354.24164	20.0
356.24985	18.0
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357.27991	129.0
358.26822	33.0
359.2616	13.0
361.28802	33.0
364.07932	22.0
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376.2955	21.0
377.28305	51.0
379.27145	28.0
379.29633	48.0
380.30963	19.0
383.86713	35.0
385.26614	24.0
386.13449	23.0
387.22107	20.0
391.25763	21.0
391.31564	24.0
392.31503	84.0
393.25684	21.0
395.21783	21.0
396.28305	28.0
396.81363	16.0
397.22192	19.0
397.26794	53.0
397.30859	169.0
398.32407	59.0
398.71188	16.0
399.61823	21.0
404.33096	25.0
407.25961	18.0
407.32416	16.0
408.29501	39.0
409.29541	29.0
410.30411	32.0
411.21774	20.0
413.29507	40.0
415.13889	11.0
417.22934	19.0
418.30798	17.0
419.31927	31.0
420.33151	51.0
421.21497	16.0
424.78354	24.0
425.2489	26.0
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425.34366	38.0
427.32751	27.0
428.34631	47.0
430.69357	13.0
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435.19739	14.0
435.28354	16.0
435.31308	18.0
435.3627	29.0
436.33524	48.0
436.45401	16.0
437.13324	22.0
437.34949	73.0
437.61545	18.0
439.25931	16.0
439.3414	39.0
442.25214	24.0
442.28235	14.0
443.30557	13.0
444.31598	29.0
445.67319	28.0
445.85992	12.0
446.29987	16.0
453.03909	15.0
453.30469	66.0
454.21863	15.0
454.26428	16.0
454.3096	28.0
455.35382	294.0
456.38028	43.0
457.33649	68.0
459.27078	26.0
465.27679	19.0
470.24554	27.0
470.34622	20.0
470.39682	22.0
470.43082	24.0
471.1088	28.0
471.19772	22.0
471.314	107.0
472.24072	11.0
472.31464	40.0
473.36057	567.0
473.74945	14.0
474.07663	20.0
474.16458	35.0
474.29733	19.0
474.32693	37.0
474.3692	177.0
475.33368	30.0
476.21338	20.0
476.26315	14.0
476.39447	26.0
476.60666	29.0
477.2738	17.0
478.29773	28.0
478.81009	33.0
480.81982	21.0
482.28543	50.0
488.28036	62.0
488.34763	48.0
488.95435	24.0
489.21558	41.0
489.29037	78.0
489.34085	56.0
489.8223	39.0
489.97983	28.0
490.11246	23.0
490.17639	19.0
490.22894	26.0
490.29355	100.0
490.36478	50.0
491.15329	20.0
491.24051	13.0
491.29477	41.0
491.34863	45.0
491.78824	27.0
492.23111	85.0
492.33603	25.0
492.37613	28.0
493.25409	74.0
493.30246	81.0
493.35001	41.0
494.22369	18.0
494.2702	35.0
494.30005	26.0
494.37213	18.0
494.87259	17.0
495.30057	59.0
495.35452	15.0
496.25946	32.0
503.20999	21.0
522.23901	19.0
535.28699	17.0
543.2912	19.0
547.12872	13.0
551.28546	22.0
575.26501	19.0
645.38226	54.0
660.44678	25.0
664.33673	12.0
685.91833	21.0
711.3175	28.0
756.29492	19.0
774.44775	16.0
802.51813	19.0
806.19934	33.0
854.46051	28.0
856.45892	19.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IFD
PEPMASS=491.373942
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 56.0634; sirius atomic difference: 4C, 8H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IFD
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IFD
SCANS=2628
ADDUCT=[M+H]+
EXACTMASS=490.366642057292
FORMULA=N/A
SPLASH=splash10-00fu-4977400000-45cb9fde2c5facb81200
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
38.96375	88.3
41.03965	266.0
41.06044	8.4
42.09138	19.3
43.055	1018.8
43.08241	18.9
43.12662	87.8
55.01794	372.0
55.05464	808.2
55.07568	29.0
55.93439	155.6
57.03498	273.0
57.07041	1141.8
57.09917	30.1
62.06086	84.7
67.05498	2300.7
67.08504	60.0
67.09977	20.3
67.22164	21.7
67.6128	26.0
67.77978	27.4
68.02526	51.3
68.92642	64.7
69.06976	2808.8
69.11655	18.4
69.16885	80.5
69.20338	26.1
69.67431	70.6
71.04873	1401.4
71.08595	577.9
71.11417	14.1
71.43118	31.2
71.97595	32.3
72.09035	151.0
72.68016	20.1
79.05328	918.0
79.0862	7.4
79.28661	19.4
80.265	28.0
81.03319	303.7
81.06986	3670.8
83.04742	425.6
83.0855	895.9
83.42982	7.0
85.0649	538.7
85.09949	271.1
85.17313	23.4
85.29516	7.0
86.09609	105.2
86.28722	19.1
87.0444	801.4
87.0812	20.2
89.82112	12.1
91.05163	103.5
93.07086	1599.1
93.10372	31.0
93.58087	48.0
93.88365	34.9
95.08526	2604.9
95.12259	45.8
95.41624	26.2
97.06429	978.9
97.10011	645.9
97.36532	34.8
97.47558	5.0
99.04474	1682.4
99.08054	1500.5
99.15826	10.2
100.08365	269.5
100.12328	13.0
101.05919	396.6
101.29897	33.5
104.10741	252.9
104.14706	12.2
104.16137	7.0
105.02093	182.1
105.07005	980.4
105.6462	81.3
107.04633	163.7
107.08519	1464.6
107.12451	50.1
107.27923	32.1
107.38371	15.0
107.48834	21.9
109.06381	602.0
109.10048	1481.0
109.15598	6.3
109.25175	20.4
110.10393	120.5
111.04463	53.2
111.08094	309.5
111.11357	164.4
111.19534	96.3
111.21957	6.1
112.04933	97.4
113.03833	25.8
113.05799	32.8
113.09792	97.6
115.0381	544.9
115.05557	190.1
115.07289	176.2
115.18546	8.0
115.52909	31.5
116.04173	19.0
116.08008	84.2
117.05383	170.1
117.07088	489.0
117.121	10.2
117.14194	10.0
117.39803	34.4
119.08513	770.9
119.12629	16.1
119.45104	5.2
120.55011	8.3
121.06423	278.1
121.10018	1367.9
121.30726	38.0
122.10157	59.5
123.08	110.6
123.11576	1726.8
123.15849	18.2
123.46936	22.2
124.11948	54.2
124.72065	38.5
125.05959	1107.7
125.09409	508.9
125.61589	28.6
125.72845	14.0
127.07539	1447.3
127.10783	197.5
127.17544	9.0
127.56792	10.2
128.06198	189.2
129.05185	116.6
129.0704	240.5
129.12093	7.0
129.31781	24.6
131.08519	1344.7
131.1405	9.0
131.38062	75.1
131.45413	36.0
131.69005	43.0
133.06409	133.4
133.10068	763.6
133.34328	13.8
133.37387	20.2
134.10245	135.9
135.08142	947.1
135.11447	929.3
135.15685	6.3
135.35011	28.1
136.08281	140.5
136.1161	136.2
137.06282	14.1
137.09605	1003.0
137.13234	1239.8
137.1891	18.4
137.27554	49.1
137.41115	26.2
138.13493	31.6
139.07355	222.1
139.11104	738.3
139.14734	169.8
139.41769	43.8
141.12479	100.5
142.06784	178.4
143.0704	101.3
143.08405	252.0
143.13367	6.2
145.05641	23.9
145.101	1122.1
145.66635	24.1
146.38899	13.4
147.07957	496.2
147.11647	979.8
147.16611	15.0
147.40472	24.2
148.07973	70.2
149.09514	1231.5
149.13062	521.7
149.43407	29.0
149.50705	125.4
149.54022	9.1
149.6935	22.4
150.13631	11.0
151.07515	87.0
151.11223	437.1
151.14731	168.3
153.09142	574.2
154.095	253.0
155.10693	278.6
156.8909	141.1
157.10043	443.3
157.14908	11.0
159.08052	392.3
159.11281	414.5
159.16521	6.0
160.11571	141.9
161.09578	514.0
161.13232	1386.0
161.21626	14.1
161.85272	30.4
162.13573	417.3
162.98285	22.2
163.0761	27.1
163.11008	663.3
163.14737	2782.5
163.20491	24.0
163.38191	10.2
164.15302	423.0
165.09029	438.9
165.12096	46.0
165.1633	286.0
165.22363	21.1
166.98071	125.4
167.08348	188.6
167.10495	628.4
167.14221	54.0
168.10594	34.0
168.99306	91.0
169.10237	437.6
169.11852	401.7
170.99139	46.2
171.11623	492.2
171.27774	11.4
172.10356	142.2
172.3123	66.6
173.09555	194.7
173.13344	319.3
173.39139	17.2
173.72047	30.0
175.10995	409.6
175.14821	1063.8
175.21118	6.1
176.14919	63.9
177.01776	33.0
177.08476	82.4
177.13084	300.7
177.16412	922.1
177.21327	14.3
177.71243	13.4
177.75354	52.4
178.16484	27.0
179.10318	156.7
179.14197	149.2
179.1709	100.0
179.49237	22.4
180.11148	45.4
181.09897	145.2
181.12282	1500.0
181.17163	37.4
182.10144	113.0
182.12665	164.6
183.07646	111.4
183.11273	123.8
184.07399	130.3
184.10146	11.0
184.13841	5.3
185.00856	52.1
185.0943	192.7
185.13327	297.5
185.18828	16.4
187.10637	266.3
187.1467	1366.9
187.21928	24.0
187.51138	14.3
187.53249	57.4
187.61443	29.2
188.1483	30.4
189.04143	128.1
189.12558	319.9
189.16362	1512.8
189.41315	47.9
189.54056	12.9
189.58879	39.5
189.93535	55.7
190.11502	19.7
190.17436	43.8
191.03764	169.9
191.10472	319.5
191.14064	134.6
191.17889	638.1
191.37439	35.0
191.67062	9.0
192.14009	77.3
193.12262	133.0
193.16119	54.0
193.19473	329.8
193.25304	5.0
193.97034	255.1
194.10477	56.0
194.12373	65.3
194.99774	159.0
195.05074	6.1
195.11786	491.6
195.17059	8.0
196.11819	203.5
197.09103	43.6
197.13312	53.2
197.26683	11.0
199.02475	32.5
199.14862	528.6
201.12669	276.2
201.16275	1085.7
201.68472	13.6
202.1319	35.0
203.10883	36.8
203.14142	445.6
203.17859	654.3
203.25563	9.3
203.9409	43.2
203.98602	105.8
205.11949	60.0
205.15921	1389.6
205.19257	353.8
205.27615	25.8
205.95767	105.3
206.11763	26.9
206.16214	372.5
206.2341	6.0
207.10616	78.7
207.13666	503.2
207.17229	722.7
207.21162	330.0
207.25644	9.0
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207.9828	286.3
208.04755	11.4
209.15018	240.9
209.18866	146.0
209.57587	10.0
210.1171	68.9
211.09479	144.8
211.14192	230.2
212.15129	40.3
213.12103	291.8
213.16269	508.0
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214.12619	18.0
215.10565	80.3
215.1485	34.6
215.17853	511.9
217.12347	175.4
217.15703	917.8
217.19398	453.3
217.26205	6.1
217.50906	62.4
217.72357	26.4
217.79034	39.6
218.01144	82.3
218.16078	118.2
219.13258	276.3
219.17113	495.1
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220.17868	80.5
220.96916	106.7
221.07468	100.5
221.14935	553.4
221.18649	229.5
221.22792	101.8
221.99881	81.8
222.15352	131.2
222.83842	17.0
223.16911	2783.1
223.30493	16.8
223.62299	21.4
224.13448	126.5
224.17195	236.9
225.12863	186.0
225.16467	449.7
225.88065	34.5
227.10948	197.2
227.17812	410.1
227.56149	10.5
227.65588	16.7
227.80066	24.6
229.12399	127.5
229.15627	327.1
229.19016	106.2
229.61966	13.0
229.69608	32.1
231.13609	322.0
231.17317	361.2
231.21088	178.4
232.01613	29.6
232.2072	147.1
232.25937	7.1
233.13043	179.8
233.15115	165.3
233.18872	203.2
233.23056	139.2
234.1925	36.0
235.16862	1367.1
235.2756	9.1
235.4472	38.1
235.56754	30.1
235.89351	53.1
237.14687	95.9
237.18564	2385.6
237.27327	26.2
237.37315	67.4
237.48232	17.7
238.15921	19.3
238.18549	53.7
239.14285	670.4
239.17755	239.5
239.21613	22.4
239.52571	22.9
240.18028	39.7
241.15747	274.5
241.19365	290.3
242.19453	42.0
243.13603	599.3
243.17165	498.3
243.20271	99.3
244.13591	55.8
245.15524	564.6
245.18913	755.2
245.63794	33.1
246.20062	46.3
246.2274	99.2
247.16621	176.7
247.24304	50.0
247.27296	14.4
248.14937	19.5
249.14433	228.1
249.18486	1461.1
249.26767	7.0
249.59425	24.0
250.39825	20.5
251.14809	90.1
251.17891	322.0
251.19861	345.5
251.26169	5.1
251.50436	15.5
252.20735	66.1
253.15529	277.4
253.18285	424.0
254.20255	33.2
255.13934	108.9
255.17476	105.3
255.20889	113.3
255.71318	7.1
255.85883	11.8
255.92456	26.1
257.15573	496.8
257.1897	545.2
257.58508	22.1
258.38223	8.3
258.48563	50.2
259.16782	284.0
259.20291	190.4
259.23462	69.9
259.82245	30.0
260.20514	110.4
260.25986	6.1
261.18579	607.1
261.25543	207.5
261.61719	18.0
261.67566	20.8
263.17404	55.1
263.19931	487.5
263.789	30.1
264.19116	16.0
265.10242	97.4
265.15314	44.0
265.19385	169.0
265.21451	195.2
267.17383	147.3
267.20853	201.8
269.18958	364.0
271.1673	460.6
271.19766	217.7
271.29297	6.3
271.56631	15.7
271.93369	44.5
271.99963	15.8
272.16309	33.0
272.2645	39.1
273.18726	81.1
273.22025	313.1
273.25565	122.1
273.31171	11.0
273.44971	24.3
273.8237	18.0
274.18604	65.6
274.39426	18.0
275.15457	61.9
275.19769	355.1
275.27667	5.2
275.31308	31.6
275.61621	24.0
277.21701	1253.4
277.62271	15.4
278.00574	22.0
278.21252	70.4
278.95648	60.3
279.15576	192.2
279.21094	229.1
279.22952	188.1
279.52515	29.6
280.21402	33.7
281.18219	130.3
281.2215	189.0
281.74734	114.3
282.23157	103.1
283.16965	260.9
283.20276	227.0
283.27066	6.3
285.18515	198.7
285.21707	207.8
285.26013	85.0
287.19812	76.2
287.27774	172.1
288.11383	39.1
289.17917	133.2
289.21207	324.4
289.27191	16.5
290.21268	35.0
291.19446	55.7
291.23169	712.4
291.33084	6.4
292.22845	91.7
292.26224	57.1
293.22601	183.7
293.24402	161.1
293.28012	15.2
294.21527	15.0
295.20053	80.0
295.24896	119.2
297.18655	227.3
297.22278	122.0
297.24722	219.3
297.95258	172.0
298.07922	13.6
298.1474	5.1
298.18524	90.2
298.25604	27.3
299.23514	222.4
300.23474	29.0
300.81989	84.1
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301.24493	194.2
301.28622	59.8
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302.24677	113.1
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303.23386	51.9
303.2612	33.0
305.1189	281.4
305.18188	80.2
305.22311	305.7
305.24203	316.8
305.29941	26.1
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307.24133	50.2
307.75916	16.0
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309.22559	106.4
309.25296	145.1
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310.33902	7.0
311.23743	258.0
311.27542	178.4
311.68091	10.1
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313.21759	355.9
313.25104	131.0
313.29053	264.4
313.36877	12.9
314.21527	127.6
314.27264	54.0
315.15436	18.1
315.23053	205.5
315.26352	541.1
315.30954	26.4
315.65463	14.0
316.03183	29.2
316.26471	63.8
316.36554	10.1
317.24606	1131.3
317.30951	12.9
318.01923	25.5
318.14349	34.7
318.25089	219.1
318.29871	16.0
318.44733	23.0
319.18521	80.9
319.23853	387.7
319.68338	25.0
320.26529	73.4
321.27002	304.8
321.6619	52.9
323.23557	679.3
323.50937	14.8
324.43573	7.6
325.21613	584.6
325.25073	279.8
326.25577	81.5
326.51865	14.1
327.22852	773.3
327.26508	542.4
327.30701	139.2
327.37695	6.0
327.5217	46.0
327.6098	34.0
328.23438	139.2
328.26782	81.3
328.31201	5.5
329.11688	43.6
329.24335	670.0
329.27994	235.6
329.61755	54.8
329.8591	14.3
330.23981	12.1
331.19305	113.3
331.22205	125.5
331.26169	758.5
331.50812	29.4
331.6506	25.6
331.7796	64.3
332.03754	102.0
332.1409	65.8
332.25885	56.3
332.29886	22.7
332.32571	101.9
333.10883	12.0
333.207	109.4
333.27567	1574.2
333.37543	38.2
333.64215	15.0
334.02353	29.0
334.15176	69.2
334.285	155.3
334.35397	6.1
335.24026	376.5
335.28214	180.4
336.20483	10.2
336.23929	118.0
337.07468	28.0
337.2525	519.8
337.2804	167.6
337.86096	48.3
337.92117	25.6
338.25308	75.8
338.28946	59.6
339.22998	179.2
339.26608	430.0
339.64001	44.9
340.27457	38.0
340.50366	26.2
341.24741	3129.4
341.35699	16.8
341.40451	13.0
341.4494	22.6
341.59192	21.1
341.85449	35.7
341.98309	18.6
342.25021	387.9
342.5621	31.1
343.2276	132.1
343.26056	724.4
343.63782	21.0
344.01181	24.3
345.24426	37.1
345.27756	506.3
345.47946	41.2
347.14459	35.4
347.22305	101.2
347.29428	1013.7
347.42136	16.2
348.30096	130.5
349.24246	439.8
349.36014	5.1
350.27621	54.2
352.2782	111.0
353.24661	381.0
353.28061	519.1
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355.34357	15.4
355.37552	5.4
355.64108	18.0
356.27014	94.5
356.72443	6.1
357.27881	2074.7
358.27948	474.5
358.36749	19.4
359.1391	83.2
359.26031	1256.2
359.34946	11.1
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359.89154	19.1
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360.29749	27.8
361.2352	170.2
361.26227	125.9
361.30673	596.2
361.96536	77.2
362.2182	92.5
362.24313	59.1
362.30246	61.0
363.02142	184.9
363.06805	16.1
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365.26868	131.5
367.26013	495.9
368.13647	33.6
368.9584	28.0
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371.22711	182.1
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372.17166	10.1
373.27142	856.0
373.35406	18.0
373.90494	14.7
374.32547	41.0
374.59189	105.1
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375.28806	528.3
375.32523	3127.0
375.4982	31.3
375.52014	28.1
375.81079	32.9
375.97232	11.1
376.01904	21.1
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376.19434	18.0
376.2421	61.4
376.29236	95.9
376.33203	189.9
376.91684	50.7
377.13251	41.3
377.26874	3141.6
377.33887	179.0
377.504	26.5
377.61172	10.3
377.64551	23.2
378.11908	22.1
378.27521	93.3
378.32742	66.5
381.27835	89.5
381.62518	37.0
382.18954	56.0
383.86862	65.0
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387.32275	31.5
387.83386	104.7
388.21393	17.2
389.26761	297.2
389.33798	82.1
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392.10876	72.4
392.28076	109.0
392.35657	10.0
392.56326	38.1
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395.26877	207.1
395.32666	100.3
399.26816	24.3
401.32071	54.9
401.65311	80.3
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403.3342	12.3
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403.48477	6.2
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407.328	52.0
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410.26691	27.0
411.31821	173.0
412.19678	101.2
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413.90302	41.6
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414.71588	10.0
418.2132	62.5
418.24341	18.1
419.3277	1008.9
419.78064	8.0
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420.32266	76.5
420.49557	23.2
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428.2662	11.0
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429.33469	85.3
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432.23044	23.3
433.95593	23.3
435.37009	59.3
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438.10233	22.7
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438.34036	733.1
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443.38068	12.0
445.31595	22.1
445.36078	69.5
445.40695	38.4
446.23386	55.0
446.36591	13.3
447.24664	27.6
447.33875	62.6
449.22266	200.8
450.21732	89.0
455.35135	3970.3
455.5517	34.2
455.66394	41.7
456.1763	25.5
456.31232	58.3
456.35745	231.4
456.95688	23.3
457.56567	15.6
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460.229	82.6
461.3692	91.6
461.40497	66.0
463.38214	227.1
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472.82935	32.0
473.16217	39.2
473.30661	88.6
473.36243	7983.9
473.51294	13.8
473.53879	24.9
473.57715	47.3
473.6218	17.2
473.66486	82.1
473.77319	65.1
473.81387	71.5
473.88629	86.0
473.9953	82.7
474.05475	38.2
474.09213	34.5
474.19272	66.3
474.36414	950.6
474.53906	20.4
478.31235	37.9
480.55103	5.2
481.1763	43.3
484.81418	25.0
487.21686	38.7
491.25287	53.1
491.36658	4789.5
491.5145	19.0
491.66833	19.3
491.71973	23.5
491.88428	35.4
491.98453	25.2
492.04623	26.2
492.08929	22.8
492.16968	18.2
492.23911	21.1
492.28586	30.0
492.3356	226.1
492.3736	289.4
492.733	17.0
492.77161	10.2
492.91116	31.6
493.31985	10.0
512.93671	10.0
524.42047	9.1
530.64026	29.7
545.36285	15.3
578.63751	39.6
592.73529	6.2
649.18903	10.5
694.10968	59.2
701.44513	262.2
752.41534	35.3
754.35681	17.0
772.38428	183.9
772.47845	13.0
789.32794	7.1
799.58984	9.3
823.9743	11.1
842.30298	14.0
853.33002	13.0
878.46161	27.0
888.2804	37.0
939.16724	23.0
956.08972	69.2
1001.8111	18.5
1049.28113	44.8
1109.4906	15.8
1145.88232	33.8
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IFE
PEPMASS=491.373997
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=34.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 56.0635) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IFE
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IFE
SCANS=2629
ADDUCT=[M+H]+
EXACTMASS=490.36669692
FORMULA=N/A
SPLASH=splash10-00dj-0633900000-6ab1f82bd147aef57d7a
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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317.16525	16.0
325.11179	22.0
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456.35706	63.0
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471.33359	38.0
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475.33051	35.0
475.367	34.0
476.21155	27.0
477.20148	15.0
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488.20517	21.0
489.32321	36.0
489.37314	16.0
490.34323	18.0
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491.24966	28.0
491.36038	56.0
493.2916	34.0
493.38678	33.0
496.08817	15.0
541.19739	17.0
587.33441	32.0
594.03125	20.0
594.06586	14.0
611.12689	12.0
705.31305	18.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IFF
PEPMASS=491.380943
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 56.0704; sirius atomic difference: 4C, 8H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IFF
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IFF
SCANS=2630
ADDUCT=[M+H]+
EXACTMASS=490.37364259654703
FORMULA=N/A
SPLASH=splash10-052g-2900100000-41a865fbef03438e7a78
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
79.0546	14204.8
81.07021	49293.5
83.04936	6763.1
83.08597	10779.7
85.06501	12198.7
85.10152	2583.3
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91.05443	10014.8
93.07015	36536.0
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97.06516	11670.0
97.10151	7781.1
99.04424	8907.0
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101.06009	15520.8
105.07022	22625.3
107.08576	41103.8
109.06509	12645.0
109.10146	41376.0
111.08067	14326.1
113.05996	5225.1
117.0703	3801.5
119.08578	35316.0
121.06516	6093.4
121.10143	36452.7
123.08064	7796.5
123.11687	15969.5
125.06	7337.7
125.09622	19050.7
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135.08069	6433.5
135.11703	18891.6
137.09601	11453.2
137.1324	3728.9
139.07561	6633.1
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143.08611	5326.3
145.10182	18313.7
147.08095	6171.3
147.11703	19657.3
149.09622	20212.3
149.13318	18325.9
151.11217	11683.0
153.09164	5480.0
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157.10176	5139.9
159.11705	24384.7
161.09682	3999.0
161.1331	10474.0
163.07382	3148.8
163.11191	16044.3
163.14841	5214.6
165.09171	6867.7
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167.10687	9962.2
169.10022	3020.6
171.11748	4184.0
173.09639	6188.0
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175.11195	9871.1
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177.12808	6794.9
177.16418	5280.6
183.1017	9478.7
183.117	3767.1
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187.14825	4196.3
189.12874	2878.8
191.10609	7023.5
191.17943	3189.3
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195.13849	5686.4
199.14861	3994.2
201.16382	8216.4
203.17969	5117.8
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211.14948	4095.5
213.16502	4687.9
217.16112	3870.4
227.17836	5173.6
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293.24664	3472.2
327.26816	3207.1
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343.2634	3027.1
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377.96255	3099.7
437.34174	9971.2
455.35153	13495.7
473.3674	21647.8
491.33185	94892.4
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IFG
PEPMASS=491.376059
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 56.0656; sirius atomic difference: 4C, 8H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IFG
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IFG
SCANS=2631
ADDUCT=[M+H]+
EXACTMASS=490.36875893471
FORMULA=N/A
SPLASH=splash10-0007-0000900000-8c81bac0e6b96a7c18e9
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
52.59727	2723.2
53.87762	1988.7
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54.59863	8308.5
57.03291	2453.1
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61.98686	3156.4
71.01224	10517.0
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96.95886	2989.5
101.02299	2900.3
112.65071	2486.1
143.44696	2854.0
144.9026	2619.0
148.53337	2572.9
182.95441	4799.4
184.043	5987.7
195.17622	6236.4
210.94971	22368.6
220.85403	12468.8
244.4045	2511.3
267.1983	3164.6
279.23477	12004.7
319.26913	3428.9
329.28455	5522.8
347.29688	35773.1
347.32944	2511.7
379.28564	2792.1
391.28738	4666.7
409.19055	2887.3
411.36618	2936.6
419.35675	13098.5
423.20807	6625.4
429.37463	34391.4
430.38126	4692.8
431.3562	13192.3
445.18762	4977.9
446.37506	11192.6
447.38602	72905.4
448.39124	13329.0
456.13571	14487.2
463.1983	4878.0
464.20111	3672.2
473.36597	85284.9
474.36682	11722.1
490.36484	5901.2
491.3219	17731.5
491.37796	187612.1
492.3848	29077.1
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IFH
PEPMASS=491.38
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 56.0695; sirius atomic difference: 4C, 8H); spectral match to CCMSLIB00004702684, Euphol Acetate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IFH
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IFH
SCANS=2632
ADDUCT=[M+H]+
EXACTMASS=490.3727
FORMULA=N/A
SPLASH=splash10-0537-3910100000-64443704eb5f16e417e3
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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53.01624	1480.5
55.01846	2803.4
55.05477	31066.6
56.54306	1250.7
57.03411	7646.4
57.0704	38100.7
57.07302	2070.2
59.04964	13295.2
60.6772	1415.1
67.05462	42574.6
69.03393	10625.5
69.07025	57147.2
71.03985	1546.4
71.04945	24402.9
71.08582	26939.6
73.06509	1989.8
79.05444	23363.0
81.03358	3444.5
81.07012	116224.7
82.07339	3195.2
83.04942	22486.9
83.0811	3194.9
83.08577	45846.0
85.02851	3501.5
85.06497	44016.3
85.10131	12922.4
87.04415	3200.2
89.05989	11010.5
91.05413	12945.3
93.07	65987.3
94.07375	2267.0
95.04927	16232.7
95.08563	122585.9
96.08887	3841.8
97.0649	35819.4
97.10122	34703.8
98.10459	2091.7
99.04419	85043.9
99.08043	17094.3
100.21065	1479.1
101.05982	50320.0
105.06992	51792.8
106.07327	1977.4
107.04955	2752.4
107.08561	94780.7
108.08904	7080.6
109.06493	32226.0
109.10133	116285.3
110.10504	3227.0
111.04431	1434.3
111.0807	38716.8
111.11695	16505.1
112.11989	2586.5
113.05977	30838.3
113.09608	8756.0
115.0754	2866.4
117.06997	3420.6
119.08563	62497.1
121.06495	12365.1
121.10129	87426.6
122.10468	3192.6
123.08057	31114.6
123.11692	40282.5
124.1205	2866.3
125.05999	31829.6
125.09617	55749.6
125.13233	1891.3
126.1	1978.8
127.03812	1801.1
127.07546	21754.5
127.11193	41707.2
128.11526	1717.9
129.05469	11787.3
131.07037	2716.8
131.08569	18880.7
133.10123	95348.6
134.10452	7602.9
135.08055	19563.6
135.11684	51736.6
136.12067	2337.8
137.05981	3098.5
137.0963	28064.1
137.1326	19067.3
139.03833	1657.0
139.0752	26648.2
139.11191	17758.3
141.09108	10378.4
142.07797	3637.6
143.07074	8631.4
143.08572	10016.8
143.10667	18775.3
145.10123	44772.1
146.10472	2047.6
147.08044	9657.3
147.11697	58963.9
148.12047	2489.2
149.09637	38660.8
149.13269	51091.9
150.10036	1767.8
151.07588	7397.8
151.11179	27638.2
151.14894	2890.9
153.09114	13544.9
153.12813	3729.2
155.08609	1984.4
155.10692	25097.5
155.14307	2621.9
157.10114	20508.9
159.08067	3455.9
159.11697	43141.0
161.09616	15208.0
161.13275	27421.7
163.07549	2998.7
163.11186	33274.6
163.14816	14627.5
165.09102	30122.6
165.12787	20548.3
165.16463	3759.4
167.1069	35198.5
167.14326	6604.9
169.0862	3387.4
169.101	3278.9
169.12265	3785.5
171.10323	3154.1
171.11626	18578.7
173.0965	6876.8
173.1329	21014.1
175.11209	40237.3
175.14822	25846.1
177.09229	3838.0
177.12775	10852.7
177.16412	21337.4
179.10698	8932.5
179.14333	2686.1
181.08588	2156.2
181.1228	10356.8
183.10201	52955.2
183.11729	8921.8
183.13831	8956.5
185.11746	7677.6
185.13277	14104.6
187.11169	3780.3
187.14822	17768.0
189.09172	2160.4
189.11247	5601.9
189.12781	7466.0
189.16348	16025.1
191.10645	9160.2
191.14232	5321.7
191.17963	9099.9
193.12227	52063.5
193.1584	17959.1
193.19447	1794.8
195.10156	2970.4
195.1382	7199.7
197.11655	2346.8
197.13245	7674.3
199.11285	2882.4
199.14806	19547.2
201.12782	2671.1
201.16406	22524.8
203.14331	8008.2
203.18034	15002.1
205.12366	2952.8
205.1595	8440.7
205.19534	8417.4
207.13802	8229.9
209.11703	9208.3
209.13487	2462.0
209.15392	6121.6
211.09436	74092.9
211.13229	44065.1
211.14809	3913.6
211.16908	6312.0
213.12885	2098.6
213.16414	9712.2
215.12643	3848.3
215.14516	6050.9
215.17853	11509.4
217.12282	2633.6
217.15877	8582.5
217.19522	8154.7
219.13785	2773.3
219.17491	7455.2
219.21124	3705.0
221.15352	8491.5
221.18951	2281.9
223.16974	9500.9
225.16464	3717.8
227.12654	2562.7
227.18028	2968.8
229.12387	2173.4
229.14426	8390.6
229.19516	7637.0
231.21127	3547.9
233.15358	8706.4
233.19072	3312.4
233.22585	3414.4
235.17009	3929.2
237.14691	2391.7
237.18526	2624.6
237.22173	2244.5
241.15877	2262.5
241.1963	6189.7
242.12743	2847.7
243.20975	5257.9
245.19061	4153.1
245.22638	8196.8
247.16953	2709.9
249.18558	3916.9
255.21045	2339.5
257.22504	2304.7
261.2218	1991.5
263.20044	2079.7
267.21201	2287.0
269.22644	3413.3
273.18475	3081.4
273.22177	1906.5
275.2063	1930.9
275.23773	2180.0
277.21582	3506.0
279.23056	2721.9
285.18536	2210.1
285.24362	4033.8
286.24564	2183.4
287.23648	3067.2
293.24597	3616.7
301.21744	2733.5
303.23068	7499.9
305.24527	2164.5
307.26157	4044.7
311.27335	2115.2
314.27386	1858.7
317.28555	2448.5
321.23941	2124.3
325.28531	1987.3
329.24838	2509.8
329.28519	3865.4
331.2999	3633.6
333.27982	5335.4
335.29556	6675.6
339.246	1925.6
347.2587	3267.2
347.29495	55508.1
355.3002	2192.5
361.15735	7171.8
369.27945	2686.0
411.32587	2822.3
417.22018	5923.5
418.22205	3440.0
419.33838	3541.0
437.34366	21276.4
447.34753	30622.2
448.35294	11940.1
451.32431	3190.4
455.3537	41151.4
456.36087	2896.5
472.33871	2720.2
473.36996	41899.9
490.32117	7970.1
490.3692	15166.5
491.33051	149655.9
492.32645	20501.1
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IFI
PEPMASS=491.381653
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 56.0712; sirius atomic difference: 3C, 8H, 2N, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IFI
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IFI
SCANS=2633
ADDUCT=[M+H]+
EXACTMASS=490.37435283203104
FORMULA=N/A
SPLASH=splash10-0002-0002900000-00ac3972963f174105ff
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap Velos
IONIZATION=ESI
CHROMATOGRAPHY=LC
109.17956	7.3
111.20117	15.6
112.14629	7.5
115.11451	11.7
122.99858	7.2
124.02477	24.4
138.83827	18.3
140.37457	7.0
140.99158	4.8
153.13402	23.2
161.23328	9.2
167.11121	21.2
171.09256	10.8
172.04236	17.5
195.12183	21.4
207.04312	23.2
213.19321	8.7
231.33835	50.1
235.16577	11.5
237.24756	11.1
247.17657	11.6
251.11633	7.0
255.18246	7.1
259.07126	18.5
260.34241	7.6
263.81232	14.6
265.09024	18.5
266.29715	12.2
270.30255	16.2
277.42996	33.6
279.85211	18.3
285.24512	27.2
302.21185	11.8
305.31439	15.7
307.83856	53.3
308.60962	4.6
312.01141	43.4
313.38516	19.7
317.26434	37.4
319.48026	10.2
321.34799	17.8
325.21127	17.7
328.45908	11.9
329.27872	29.9
332.22858	8.6
333.83627	26.8
335.36569	35.6
340.31601	34.9
341.3624	19.0
343.20175	18.7
345.36029	11.9
347.29272	46.8
349.35052	14.8
351.08807	7.7
355.42001	16.1
359.1044	10.3
367.26837	8.5
369.1138	18.0
377.61014	6.5
381.258	38.6
386.20978	7.4
391.38248	32.9
392.43985	14.8
394.95749	16.8
397.39633	17.5
399.45596	22.7
400.36087	27.4
401.17978	10.0
404.3577	26.4
410.22137	56.1
413.48517	36.1
415.44571	35.4
417.5032	22.7
419.33044	13.1
428.59729	6.9
431.36917	164.3
432.33319	23.3
433.25134	35.0
435.4455	64.2
444.47357	19.5
445.37811	184.3
446.34555	1130.8
449.37006	39.1
455.57733	33.4
458.46829	12.9
459.46396	7.1
473.39157	573.7
474.3165	32.3
482.61295	24.5
490.4473	126.3
491.38672	294.8
492.57294	53.4
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IFJ
PEPMASS=491.384552
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 56.0741) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IFJ
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IFJ
SCANS=2634
ADDUCT=[M+H]+
EXACTMASS=490.377252001953
FORMULA=N/A
SPLASH=splash10-00e9-0112900000-8efb1e0aea32edf533c6
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap Velos
IONIZATION=ESI
CHROMATOGRAPHY=LC
108.99768	5.3
121.12209	2.8
123.17061	21.6
123.97301	6.3
125.10172	8.1
133.01282	5.4
133.92096	3.7
135.12283	4.5
137.0166	12.2
138.1171	9.1
149.18628	5.7
151.09888	6.5
151.89291	11.9
163.18402	7.3
165.10574	12.2
175.05537	6.9
179.11545	3.0
181.17479	12.4
185.02992	14.3
195.25694	3.6
211.1649	21.5
221.10458	4.0
225.04227	14.4
235.17117	4.0
239.35928	12.6
249.35629	9.5
265.32324	23.8
270.13986	18.0
279.1853	5.5
287.05057	6.0
289.19922	5.4
291.1864	22.6
295.19449	7.0
302.2782	7.1
306.17667	3.2
311.15878	9.4
320.44785	30.8
329.28033	6.3
330.26382	22.9
331.28806	10.8
336.3121	3.6
337.35092	27.9
341.29697	29.5
345.4064	3.6
347.29443	10.8
349.22293	12.2
350.4379	7.5
359.29327	7.8
361.52518	4.9
362.84702	24.8
363.51688	9.8
365.26727	11.9
367.44034	10.0
369.46881	7.0
370.31955	33.9
373.35355	13.5
376.9353	3.7
379.39087	8.4
381.46249	20.1
389.44424	26.0
391.34546	21.6
394.46469	5.3
397.4122	24.4
403.35352	4.0
404.30511	23.4
406.15079	14.4
407.07837	4.4
408.33899	4.9
409.32669	7.4
413.38718	2.7
415.46344	17.3
416.63062	7.0
417.40359	42.5
418.776	3.2
421.40445	15.1
428.11316	6.3
431.44089	60.4
432.21671	14.6
433.41092	52.9
434.46542	30.9
435.23911	6.4
437.52771	9.4
443.25848	29.0
444.46008	6.2
445.60623	48.0
446.47836	61.0
447.34735	21.3
449.68219	27.7
455.46414	33.8
459.40933	10.9
463.97083	7.0
471.53152	8.0
473.45322	308.8
474.47205	61.7
483.02338	172.9
483.83929	7.0
490.57321	57.5
491.54233	112.8
492.4216	41.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IFK
PEPMASS=491.39
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 56.0795; sirius atomic difference: -3C, 9H, 1F, 6N, -3O, 1Si; buddy atomic difference: 8C, 8H, -3O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IFK
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IFK
SCANS=2635
ADDUCT=[M+H]+
EXACTMASS=490.3827
FORMULA=N/A
SPLASH=splash10-007o-0112900000-83745becb3771d5c3187
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap Velos
IONIZATION=ESI
CHROMATOGRAPHY=LC
97.09155	3.4
100.18161	6.5
106.1837	6.7
109.17075	5.0
112.21448	6.2
113.01185	7.0
119.28787	17.9
123.16748	10.2
124.01158	6.5
125.11524	21.0
128.90862	24.6
133.03488	14.7
136.23808	2.7
137.11642	60.1
138.19556	23.1
140.34895	7.8
142.18126	6.6
142.96231	3.4
150.91876	14.8
155.51147	3.5
157.03912	11.8
159.11005	8.5
160.1767	9.3
161.07751	21.0
163.1814	6.0
164.85321	50.4
165.52295	20.0
167.83087	7.3
169.06203	9.9
170.06488	17.6
171.15341	11.9
173.06946	36.0
177.18573	8.4
179.28	9.3
180.1494	3.4
181.24486	29.2
182.15332	18.2
185.28363	8.9
186.03214	6.7
190.17661	104.8
191.07867	28.5
191.83447	16.0
193.67732	4.2
194.92395	8.6
196.40002	7.7
197.27155	10.3
198.25885	5.8
199.1972	14.4
203.02277	11.5
204.34489	10.3
205.12201	2.7
205.96243	14.1
207.02147	6.6
209.20966	10.7
211.11728	44.8
213.11932	15.8
213.91556	9.8
215.01376	23.5
216.03116	10.6
217.37869	9.3
219.05573	36.4
219.92175	7.9
221.23773	8.5
223.10962	6.5
224.04129	3.6
225.16864	19.7
227.17398	13.3
228.1113	45.8
231.26465	12.1
233.21814	21.6
234.98212	9.4
237.19827	4.7
239.20868	28.9
242.34927	8.2
243.10251	7.7
244.32428	5.4
245.28229	13.9
246.1539	6.2
249.10953	7.4
251.14484	8.7
253.2623	29.8
256.09525	18.8
258.15546	4.1
259.20245	20.4
263.04172	22.4
265.27063	5.8
267.14493	11.8
268.07748	12.7
269.2243	36.7
270.38776	49.0
273.77707	27.5
275.09836	9.0
277.0647	6.8
279.21222	14.4
283.52856	7.4
284.21802	44.7
285.68716	15.6
289.02484	9.7
291.06631	8.8
292.26004	18.4
293.24576	29.3
295.01569	29.8
297.39322	27.2
298.18436	12.9
299.19006	21.7
301.11124	50.6
302.0946	4.7
303.21774	29.1
303.8717	10.0
305.16559	47.2
307.19153	11.7
308.22809	7.1
311.15457	27.9
311.96127	8.9
313.11789	8.2
314.37119	31.5
315.1658	12.0
316.13837	31.1
317.05923	28.5
318.16977	10.1
319.23618	31.4
321.10928	43.8
322.02164	6.5
323.79855	25.8
325.24469	18.2
326.05197	5.0
327.11905	6.9
329.28632	28.4
332.09271	43.0
333.19205	37.5
337.51672	19.8
338.36343	28.3
341.30939	21.0
342.4133	10.3
343.3761	5.3
345.12732	3.5
346.54959	22.5
347.29138	15.5
348.40576	27.1
349.67307	31.7
350.80432	30.3
351.44345	13.5
353.25824	7.9
356.30179	10.9
357.11523	29.1
358.32971	16.5
359.54626	22.0
361.21472	12.4
362.12787	24.1
364.18408	14.2
366.94183	26.8
369.61633	14.9
371.1568	112.1
372.11658	8.2
373.08505	65.2
375.1557	77.2
377.18121	74.3
379.2807	18.9
380.0264	15.9
383.30972	36.3
385.43961	13.3
386.26187	27.9
387.24921	28.9
388.98764	23.7
391.18753	26.6
392.63156	21.6
394.44385	6.1
395.16394	14.4
397.22638	54.8
401.39612	8.4
403.22894	106.6
404.35992	27.7
405.90759	98.7
406.51099	17.4
407.11639	77.2
407.76352	18.6
409.17612	27.6
410.5304	3.7
412.59201	13.9
413.71481	50.0
415.15421	38.0
417.30759	102.4
418.20251	17.3
419.21487	16.4
419.93161	12.8
421.07138	9.0
423.51562	10.3
428.0835	35.9
429.34653	77.7
431.09937	348.5
432.15891	166.8
433.18115	273.6
434.13034	73.6
435.25534	82.5
436.09219	25.2
438.86682	26.4
442.47092	12.4
443.5141	26.1
444.35419	29.4
445.62881	2.6
446.34915	66.2
447.24872	80.6
448.16437	44.3
449.36914	40.6
450.0914	32.0
451.12802	7.6
454.27563	34.8
455.17929	60.5
456.20898	125.6
457.15244	15.0
458.40448	40.6
459.29541	101.8
461.07852	32.0
463.11249	79.2
464.26825	12.4
466.72119	5.2
471.90317	31.6
473.30573	608.7
474.32532	332.6
475.3212	29.9
476.10117	14.5
478.84561	7.7
479.96701	4.1
482.27969	94.9
483.0271	299.1
489.22668	21.2
490.42444	510.3
491.29263	682.9
492.32672	570.6
508.83679	23.0
672.62885	6.8
714.54236	18.8
779.14093	7.7
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IFL
PEPMASS=492.257324
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 56.9468) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IFL
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IFL
SCANS=2636
ADDUCT=[M+H]+
EXACTMASS=491.25002421875
FORMULA=N/A
SPLASH=splash10-00ec-0012943100-1d5ec7197096155aca1c
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
126.27702	7.1
129.2482	4.1
131.17093	7.3
139.20186	30.2
140.24806	23.6
141.17459	10.3
142.3969	22.6
143.27066	105.5
144.06773	70.1
145.17458	56.1
146.16948	75.3
147.21899	559.7
148.23399	148.0
149.20282	15.9
150.31142	33.0
151.25993	58.0
152.1924	125.0
153.15414	38.2
154.2507	29.1
155.22237	99.7
156.26483	51.4
157.16342	451.1
158.23212	404.2
159.23259	110.3
160.22841	151.7
161.12825	66.1
162.20166	68.5
163.10318	29.2
164.16364	18.4
165.21976	43.0
166.30779	136.0
167.3092	177.0
168.21222	26.7
169.18211	91.8
170.1454	301.9
171.25964	262.5
172.16814	53.2
173.24092	332.3
174.328	145.7
175.22377	1056.7
176.18497	422.6
177.2101	109.1
178.19031	163.8
179.26863	195.2
180.20547	82.7
181.24112	399.5
182.25133	43.3
183.26257	206.5
184.31319	127.1
185.14691	270.2
186.19112	159.4
187.26772	286.4
188.24294	187.1
189.12167	394.1
190.21002	154.4
191.18503	91.9
192.1557	99.8
193.2193	86.0
194.27866	125.7
195.16437	295.5
196.26601	64.6
197.31329	139.5
198.34393	136.8
199.18024	1481.3
200.22295	338.2
201.1889	702.1
202.1781	1004.7
203.20798	233.5
204.11978	446.3
205.23169	184.8
206.27393	93.8
207.18164	189.6
208.24005	202.4
209.16922	1026.4
210.44522	85.6
211.23575	183.9
212.22791	252.7
213.2926	254.5
214.17654	150.5
215.22867	323.0
216.22903	204.7
217.15686	5944.5
218.27188	1584.3
219.23125	561.2
220.27736	96.5
221.27484	397.4
222.34686	233.2
223.20741	272.2
225.1129	1334.4
226.2182	795.4
227.28006	348.2
228.24219	255.0
229.18637	443.6
230.16312	1584.7
231.19632	279.7
232.30582	397.1
233.22208	387.4
234.40697	162.0
235.26862	239.4
236.31088	130.4
237.40811	297.9
238.4137	122.6
239.18831	100.8
240.29393	129.0
241.19635	226.0
242.30975	357.7
243.22168	340.0
244.30125	3212.9
245.23439	214.6
246.34689	501.5
247.18732	1307.1
248.2636	564.7
249.24008	436.3
250.24512	591.2
251.16879	397.1
252.25026	114.4
253.50592	119.1
254.29462	441.6
255.24585	243.9
256.20776	268.6
257.2403	474.2
258.3215	453.8
259.16901	346.9
260.33759	610.0
261.34497	995.1
262.31589	548.0
263.27185	424.3
264.23914	173.2
265.27322	898.0
266.27832	426.8
267.30585	111.1
268.32446	340.5
269.35892	247.5
270.27682	317.7
271.34216	420.9
272.22363	915.1
273.25021	425.8
274.31079	436.4
275.26376	805.4
276.29373	733.3
277.24597	250.0
278.29037	207.0
279.27695	189.5
280.19562	169.9
281.12668	202.4
282.42007	191.4
283.30722	218.2
284.29401	400.4
285.29495	138.2
286.17084	157.1
287.2869	270.2
288.24054	986.7
289.34384	1972.5
290.2399	468.6
291.25833	430.6
292.23071	275.4
293.2493	736.7
294.32312	464.5
295.1973	139.0
296.20718	978.2
297.33557	114.4
298.18704	453.6
299.32721	223.5
300.6792	519.2
301.30682	476.0
302.25751	359.4
303.39105	455.6
304.23972	543.2
305.36313	211.6
306.21466	351.0
307.38129	321.1
308.27444	255.0
309.37317	415.3
310.24661	319.4
311.2764	445.0
312.23151	208.7
313.18982	184.4
314.37503	186.1
315.42316	220.4
316.27557	4245.0
317.24417	335.5
318.31393	262.4
319.38931	251.6
320.38397	189.8
321.33945	171.0
322.13898	208.7
323.11264	274.3
324.20309	172.8
325.18372	117.5
326.20279	190.2
327.28113	370.0
328.25409	358.5
329.27762	2304.8
330.31982	1044.3
331.28885	574.5
332.31271	533.3
333.42044	608.7
334.32874	347.1
335.40594	211.3
336.32526	454.4
337.26154	258.6
338.11383	263.2
339.19406	188.5
340.21521	208.4
341.2215	164.5
342.30185	316.5
343.47015	335.0
344.28369	293.3
345.42386	4157.5
346.63287	1390.1
347.29504	10057.7
348.25009	3610.1
349.2449	917.7
350.25122	246.9
351.21869	280.7
352.09442	269.3
353.17471	195.0
354.53943	246.0
355.41998	442.5
356.63431	265.8
358.03348	1088.9
359.19879	811.3
360.42862	614.8
361.49615	611.7
362.34537	1147.2
363.39932	499.2
364.32513	339.4
365.44336	370.2
366.21533	257.5
367.2457	206.7
368.36649	291.0
369.40509	765.2
370.35049	2203.4
371.29761	426.4
372.327	764.4
373.41965	1175.1
374.60046	1008.0
375.46045	1195.5
376.29395	3625.6
377.29199	1306.6
378.44717	868.2
379.30527	6125.0
380.42383	381.6
381.51266	215.0
382.30328	265.6
383.6626	2939.7
384.53076	345.3
385.67157	382.2
386.61166	316.9
387.42645	513.5
388.19165	285.4
389.13113	669.1
390.30109	469.4
391.29608	490.1
392.52948	687.9
393.36066	983.6
394.43896	482.7
395.44586	593.5
397.06982	2055.2
398.284	1063.2
399.6683	1558.3
400.34845	847.6
401.34833	1490.9
402.33795	952.8
403.29785	1033.5
404.46799	1566.6
405.43491	953.2
406.38892	871.0
407.26746	4454.1
408.39435	655.8
409.56049	719.1
410.39026	580.6
411.47537	656.7
412.1947	442.8
413.05847	613.2
414.10135	757.5
415.23193	760.7
416.34146	676.5
417.45157	611.6
418.48395	1024.0
419.45697	1059.4
420.38373	1529.9
421.43533	1160.8
422.41589	611.4
423.31833	511.7
424.34778	5896.8
425.24536	12589.8
426.38925	1195.3
427.53342	1095.9
428.55402	1500.3
429.28702	4050.6
430.35385	2241.5
431.44913	1032.1
432.37524	1082.8
433.45978	856.5
434.51212	915.6
435.53241	1111.0
436.63651	652.1
437.51773	672.8
438.47626	626.8
439.53223	461.4
440.26746	550.0
441.17038	517.0
442.33835	29878.0
443.41193	2463.0
444.4838	936.9
446.29431	11550.1
447.32199	10302.9
448.30185	3742.5
449.44022	1109.6
450.65109	891.0
451.36682	533.4
452.16071	1356.4
453.05585	2043.3
454.02463	2600.5
455.09564	2299.8
456.22607	1575.3
457.23752	2418.7
458.30133	1339.4
459.2085	1092.2
460.01059	6151.2
461.01477	3569.6
462.07721	1317.4
463.16153	1921.4
464.55438	2193.8
465.47952	3412.0
466.3931	2186.9
467.56931	1542.6
468.56342	1779.4
469.57538	3000.7
470.6088	3076.2
471.60321	2141.2
472.27646	1500.2
473.53973	28293.3
474.41476	24847.6
475.36786	3160.6
476.5401	4405.8
477.54471	4569.8
478.50171	2991.5
479.41122	5795.8
480.25854	6370.6
481.134	3860.6
482.48813	32997.7
483.4057	17700.3
484.71103	1796.4
485.36722	983.7
486.20239	137.3
486.93622	64.3
487.59616	13.5
488.46429	45.7
491.22119	85.5
492.1709	40.6
492.78204	28.5
494.58636	47.5
496.30356	1777.8
497.26871	172.5
498.69135	275.6
499.41022	462.1
500.32315	824.2
501.33768	632.0
502.47922	435.0
503.45224	481.5
504.52951	599.9
505.68167	684.0
506.35349	1591.8
507.3002	290.8
508.32666	408.6
509.44897	903.9
510.49548	336.0
511.48444	597.2
512.29218	227.2
513.11432	235.8
514.04376	207.2
515.17749	1233.3
516.37823	968.6
517.38477	12647.8
518.31744	14861.0
519.28259	5574.9
520.29175	1570.9
521.41083	655.3
522.59137	654.4
524.22192	18632.4
525.30237	1301.2
526.33203	299.7
527.46375	534.7
528.37305	339.5
529.30548	394.3
530.09515	538.1
531.07532	874.8
532.43225	726.5
533.43823	323.3
534.44745	488.1
535.47491	846.3
536.48938	950.0
537.51019	428.1
538.46411	203.8
539.57959	428.0
540.73785	920.2
541.41199	21830.9
542.45569	1701.2
543.43628	488.0
544.39893	384.3
545.5238	871.0
546.42432	367.8
547.5174	158.6
548.61774	401.1
549.46429	720.1
550.42981	542.8
551.40796	382.3
552.34869	1597.3
553.33557	398.7
554.48041	258.8
555.08191	421.1
556.18988	476.0
557.2196	577.4
558.64526	512.7
559.3028	238.0
560.40686	839.8
561.67224	1126.5
562.47443	486.7
563.3139	318.9
564.69666	2621.9
565.5318	1181.5
566.65771	1457.1
567.4234	762.3
568.55975	1332.8
569.41467	992.3
570.37012	827.5
571.46399	381.1
572.59552	807.9
573.37604	406.8
574.48328	341.6
575.47119	732.6
576.54309	1164.1
577.49005	652.1
578.32135	356.4
579.31042	1791.1
580.47815	785.7
581.54663	590.9
582.94427	778.3
584.03369	614.6
585.10364	699.6
586.11383	1131.3
587.09155	803.2
588.36548	3943.0
589.40161	3108.1
590.44153	1616.1
591.63733	1511.6
592.3858	433.7
593.35718	673.5
594.40601	727.9
595.47028	547.2
596.3031	745.1
597.27094	508.9
598.40509	1179.9
599.46271	1450.7
600.38391	574.0
601.54932	488.0
602.66156	1092.6
603.60699	1076.0
604.539	1078.2
605.55261	1323.9
606.49951	1139.7
607.48364	3694.3
608.38824	1274.4
609.39655	957.5
610.58752	547.3
611.68359	2321.9
612.60608	4617.8
613.56097	4205.7
614.51379	2139.2
615.44611	3401.9
617.21478	12522.2
618.30646	6553.6
619.30005	1758.9
620.48029	1083.1
621.4873	1467.3
622.42902	605.4
623.84412	13279.6
625.19238	325.3
626.54144	420.3
627.50739	747.1
628.53082	468.5
629.54572	635.4
630.48767	444.9
631.45325	346.1
632.42712	353.0
633.45966	440.0
634.51642	592.0
635.39398	714.4
636.42194	982.7
637.35773	448.1
638.33807	394.9
639.33167	275.0
640.54102	267.7
641.51746	373.9
642.5022	258.7
643.60828	243.4
644.52924	325.9
645.5058	202.2
646.42493	266.5
647.47058	473.3
648.43121	289.4
649.4635	923.6
650.51758	1201.6
651.40833	1123.1
652.48083	904.5
653.57825	377.4
654.64886	436.0
655.58325	297.3
656.40802	500.8
657.34381	339.3
658.29517	419.0
659.36139	3063.4
660.58099	900.5
661.6532	1179.6
662.61212	1338.8
663.33331	1040.4
664.47302	1138.2
665.45703	674.6
666.46393	376.6
667.45404	134.5
668.3327	132.4
669.5694	898.3
670.60547	3970.4
671.61334	4494.6
672.4906	3678.4
673.43103	445.0
674.39508	2348.8
675.39899	521.7
676.58435	342.9
677.46423	446.9
678.45764	401.9
679.57489	498.2
680.52899	613.5
681.36713	641.9
682.34192	320.9
683.31976	669.6
684.48883	222.4
685.31281	198.6
686.33258	206.8
687.5813	348.5
688.49683	814.8
689.42712	3318.0
690.46613	1760.1
691.42981	838.1
692.45575	305.0
693.49988	237.6
694.34735	292.3
695.37366	324.7
696.29279	165.8
697.44647	167.4
698.47687	263.7
699.49963	75.1
700.38599	193.0
701.61768	221.7
702.57452	216.8
703.49603	171.6
704.35724	565.3
705.32294	257.0
706.41113	258.1
707.3924	255.8
708.37372	1642.6
709.40155	789.8
710.39838	933.9
711.43182	496.9
712.4585	173.6
713.41815	127.0
714.29272	118.7
715.52118	127.4
716.41901	124.6
717.4729	294.1
718.37756	407.1
719.37366	575.0
720.37561	631.9
721.50116	921.5
722.37756	2225.2
723.36578	555.2
724.38684	260.4
725.4801	237.7
726.46436	251.1
727.42139	222.6
728.33057	210.9
729.47327	179.4
730.40338	199.3
731.46387	161.9
732.41602	93.3
733.36676	112.3
734.24591	142.8
735.34039	155.5
736.38672	223.7
737.44373	326.7
738.44385	398.6
739.51965	604.8
740.3924	359.6
741.38605	304.2
742.45496	220.6
743.5354	175.6
744.55774	154.4
745.49457	168.1
746.38068	1209.9
747.36725	583.3
748.45343	422.4
749.6062	199.4
750.56342	301.7
751.55432	209.2
752.4353	266.9
753.48273	361.8
754.47705	283.0
755.52875	307.8
756.53876	333.6
757.45441	5311.3
758.41833	1173.7
759.40924	313.2
760.33398	230.8
761.36682	382.4
762.43933	246.4
763.36371	240.5
764.30249	161.0
765.3501	298.5
766.48645	195.6
767.52722	64.3
768.48621	132.8
769.354	109.8
770.45978	148.0
771.46533	195.2
772.43146	88.1
773.53009	78.4
774.44458	145.3
775.46057	134.8
776.46259	61.8
777.48273	186.7
778.57153	147.1
779.45551	224.4
780.53674	197.1
781.35168	187.2
782.49097	178.4
783.45526	196.9
784.46863	1124.5
785.58392	186.0
786.61658	125.4
787.45361	104.4
788.4917	29.4
789.47015	210.4
790.4129	275.1
791.51996	158.5
792.5293	204.7
793.49786	121.0
794.52026	285.6
795.53229	332.5
796.4574	326.4
797.57343	295.8
798.47607	254.5
799.49683	266.0
800.36176	105.1
801.34589	201.6
802.74725	91.6
803.93445	161.6
804.55017	39.6
805.38757	53.2
806.56293	207.5
807.40607	1084.4
808.50397	1028.1
809.44653	1089.5
810.46021	514.2
811.48181	171.4
812.30035	115.2
813.51776	68.1
814.50903	36.0
815.75488	7.2
816.44714	100.5
817.38379	615.0
818.43274	588.2
819.35876	263.4
820.49261	62.6
821.4964	227.0
822.3985	86.2
823.48254	122.8
824.62891	97.2
825.62915	55.1
826.513	60.1
827.56866	76.8
828.46619	40.4
829.79602	17.0
830.63416	33.1
831.64935	28.9
833.17926	112.0
834.46222	255.8
835.38873	622.7
836.39465	411.8
837.42474	317.4
838.44708	132.2
839.65802	33.5
840.51184	61.0
841.53076	27.9
842.55756	24.9
843.57416	46.6
844.32452	26.2
845.82996	109.3
846.66614	24.4
847.57428	38.2
848.5271	93.1
849.49603	105.8
850.57281	262.3
851.58783	226.0
852.54346	281.4
853.43207	232.5
854.3656	256.1
855.46057	62.4
856.41803	236.5
857.51599	190.2
858.57166	161.8
859.46686	41.6
860.48706	158.5
861.50348	120.8
862.58368	49.9
863.51227	92.5
864.3974	52.7
866.47504	81.7
867.47766	6.6
868.42566	205.4
869.77692	120.2
870.56281	174.4
871.53326	369.2
873.44299	60.4
874.38934	32.9
876.01959	57.9
877.64905	14.3
879.49341	108.3
880.54523	26.4
881.45935	166.1
882.57709	34.1
883.55042	35.1
884.48102	61.1
885.53442	162.9
886.43719	45.8
887.48828	27.5
888.24921	24.1
889.93604	30.9
890.61829	38.2
891.47504	3.0
892.66809	39.1
893.41516	4.1
895.53589	49.8
896.55798	105.0
897.45709	52.9
898.71698	47.4
899.49902	68.0
900.69537	15.2
902.57465	21.3
903.63428	23.7
904.61908	11.5
905.59113	85.9
906.71521	26.0
907.54529	26.0
908.66443	4.3
909.39697	39.6
910.70441	15.9
911.70416	15.6
912.65045	42.4
913.45532	11.4
914.47241	23.8
916.4267	42.9
918.39398	15.8
919.38129	65.3
920.51831	23.6
921.47473	52.7
923.45135	38.8
924.88251	12.5
928.23926	60.6
929.651	17.4
931.38904	8.9
933.54181	51.0
934.36969	34.5
937.57391	57.6
938.61926	34.8
941.38239	11.4
942.54901	14.8
943.40863	24.4
944.57306	6.8
946.35291	50.3
949.64429	36.5
951.4657	10.0
952.58191	27.8
955.52643	14.6
956.25592	65.7
957.62378	58.6
958.69073	12.8
959.56006	42.7
960.52411	54.4
961.57343	35.1
965.71161	24.8
970.03027	19.9
971.461	30.1
976.04626	6.5
977.73773	6.7
981.54126	16.9
983.70581	84.5
984.55145	35.1
988.6123	40.1
991.79596	9.5
993.38904	5.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IFM
PEPMASS=492.278595
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 56.9681; sirius atomic difference: -2C, -5H, 5N, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IFM
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IFM
SCANS=2637
ADDUCT=[M+H]+
EXACTMASS=491.271294970703
FORMULA=N/A
SPLASH=splash10-00dl-0423900000-e9acf5e75c4fbf627303
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap Velos
IONIZATION=ESI
CHROMATOGRAPHY=LC
93.23067	5.2
95.1627	20.0
96.95536	9.6
97.97509	5.3
99.06322	37.0
101.25272	16.2
105.10874	10.1
107.21812	13.1
109.10756	138.6
111.09472	115.9
113.11436	200.1
115.04659	104.9
117.09035	30.8
119.03021	24.2
121.23205	16.0
122.13361	10.4
123.0823	255.4
124.23238	6.4
125.10146	49.2
126.04582	5.8
127.08386	100.3
128.03976	12.7
129.10295	18.5
131.03958	29.3
131.77536	5.7
133.04358	16.5
135.09444	66.0
136.06116	46.0
137.16249	105.1
138.22209	12.3
139.11038	83.2
140.09917	5.3
141.09625	92.3
143.18159	42.7
144.98917	22.0
146.06815	5.5
148.10789	5.7
149.0871	39.2
150.09964	17.8
151.12158	90.9
152.15408	20.7
153.15536	72.2
154.24683	3.8
155.06784	66.0
157.08218	265.7
159.1907	23.0
161.15085	48.1
163.08926	44.2
164.05045	15.1
165.15347	77.6
167.15689	40.1
169.14392	97.4
170.16336	19.8
171.10315	74.5
173.12137	31.0
175.08252	31.0
176.17221	10.8
177.16621	34.0
178.24753	10.9
179.17261	48.4
180.22107	13.0
181.17728	71.5
182.13914	2.8
183.21097	73.6
185.14104	47.2
185.98846	3.6
187.27206	13.4
188.21713	10.2
189.19086	15.2
191.13194	47.2
192.00241	11.5
193.2326	27.8
194.22571	12.7
195.21663	43.7
196.19577	3.5
197.18626	27.5
198.21098	3.7
199.14575	11.9
200.19421	15.3
201.26088	23.5
202.15712	21.6
203.34985	45.0
204.15891	8.4
205.45297	12.7
206.24231	7.9
207.16621	30.0
209.17047	26.4
209.97455	3.3
211.09454	67.7
212.03375	27.5
213.15454	66.7
215.23627	46.2
216.16522	26.1
217.19647	10.6
218.19345	13.6
220.14526	11.4
221.0578	11.7
223.16138	31.0
224.01178	27.6
225.24985	35.5
227.16522	46.3
228.22684	11.4
229.19504	61.2
230.0975	4.3
231.15652	47.8
232.20404	57.6
233.20694	40.2
234.15689	15.4
234.95889	8.5
236.24997	21.0
237.1456	21.7
239.09534	28.1
241.30322	42.8
243.1409	29.5
244.12189	17.0
245.97961	32.1
247.10645	19.5
248.22043	70.9
249.29922	48.3
250.13046	5.9
251.25623	18.6
252.43777	3.8
253.24042	53.6
255.2157	27.0
256.2583	2.3
257.22461	9.8
258.20718	13.8
259.2037	12.0
260.30301	10.9
261.16003	2.8
262.27109	25.2
263.41394	3.2
264.10898	21.8
265.26077	4.5
266.31693	19.7
267.25021	30.4
268.09952	15.9
269.21875	22.3
270.2525	21.7
271.20453	56.7
272.00287	21.5
273.21066	66.7
274.20535	14.9
275.12354	20.0
276.11319	27.6
277.09793	50.3
278.194	20.4
280.30161	35.9
281.22348	27.2
282.30936	29.7
283.24374	19.4
285.10843	52.6
286.57175	46.4
287.26425	103.7
288.10156	29.2
289.27277	2.6
290.20779	17.6
291.28293	8.1
292.74701	61.2
295.29608	53.4
297.1698	38.4
299.19458	12.1
300.41446	10.7
301.1037	18.2
302.17084	44.1
303.12909	51.2
304.27002	98.7
305.27374	9.6
306.29599	23.7
307.19876	55.3
308.20251	20.8
309.24481	41.8
312.27991	16.5
315.15286	12.9
315.75427	10.6
317.20596	50.0
319.19931	61.5
320.24094	7.7
321.2352	9.8
322.33228	25.6
323.21182	30.2
324.59885	8.6
327.1954	24.7
328.17465	12.1
329.28967	40.3
331.17178	13.8
332.16904	36.3
333.12888	5.3
334.36569	9.0
335.32019	71.9
336.25159	24.0
337.26956	19.6
338.30176	32.6
339.29373	11.7
340.44479	13.0
341.37277	17.5
342.42593	3.9
343.383	7.0
344.39883	50.7
345.18655	45.2
346.26373	72.7
347.29263	34.2
348.41702	10.4
349.25986	4.9
350.23007	4.0
351.33176	13.3
353.2077	15.8
354.11801	9.9
355.24661	5.7
357.4101	8.7
358.41846	4.0
359.26898	2.8
360.17636	33.7
362.20523	507.3
363.38187	37.8
364.27847	6.8
365.16766	15.7
367.51453	15.1
369.37225	18.7
371.06021	68.8
372.26031	24.6
374.02988	41.5
375.46744	3.3
376.4664	29.2
377.35245	44.1
378.5401	24.8
379.36346	17.9
380.18774	16.2
381.33255	25.2
382.31467	4.4
383.34348	15.2
385.36423	6.9
386.45233	30.2
387.17749	45.5
388.58661	8.4
389.62155	22.2
390.29135	27.0
391.50876	55.2
392.41824	35.2
393.33865	21.9
394.08743	12.0
395.19592	19.5
396.45633	14.6
397.22839	18.4
398.36209	16.1
399.26428	27.1
401.31131	44.4
402.19299	34.3
403.33188	43.9
404.36093	66.7
405.11044	16.4
407.40652	3.5
408.36115	32.6
409.35965	29.0
411.10193	18.1
412.83636	8.7
414.61786	18.1
415.28656	168.2
417.18097	76.6
418.29669	28.7
420.39761	33.1
423.38995	11.1
424.23135	10.1
425.3779	73.3
427.49988	12.0
428.32541	5.3
429.2728	199.7
430.42737	61.0
431.2666	58.1
432.3483	302.8
433.58652	86.8
434.40945	120.5
435.46683	11.4
436.21771	27.2
437.49939	6.4
439.30719	70.3
440.41028	19.1
441.23483	96.3
443.81531	5.7
444.42575	13.8
445.2547	71.5
446.27448	52.8
447.40155	143.9
448.40494	92.5
449.4646	7.6
450.09967	4.5
455.35391	6.7
456.42276	150.9
457.3053	569.9
458.33453	12.1
461.32394	17.9
461.98874	27.0
462.95782	12.1
465.45404	14.9
473.39377	304.0
474.48572	1150.5
475.29196	815.8
477.16431	38.5
477.82571	20.9
480.0737	5.3
482.77509	5.7
483.74991	52.4
491.35248	1155.2
492.32016	493.7
493.29535	108.2
494.32321	15.9
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IFN
PEPMASS=492.278687
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 56.9682) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IFN
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IFN
SCANS=2638
ADDUCT=[M+H]+
EXACTMASS=491.271386523438
FORMULA=N/A
SPLASH=splash10-006x-0324900000-1dc64ca12e4c53f44ded
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap Velos
IONIZATION=ESI
CHROMATOGRAPHY=LC
93.21537	5.3
95.11757	17.9
97.10133	58.3
99.13278	116.1
100.15306	9.2
101.10148	66.8
105.08247	14.7
106.19189	7.0
107.14436	34.7
108.16502	5.5
109.07317	73.1
110.18448	4.7
111.05924	204.6
112.06267	9.4
113.13373	238.9
115.03871	89.3
117.15523	9.8
118.2059	17.4
119.14403	22.8
120.08438	16.0
121.1133	98.8
123.05106	353.1
124.24924	11.6
125.16736	129.5
127.13553	40.9
129.1609	11.9
130.07307	27.3
131.09366	76.8
132.16878	8.1
133.14749	34.8
135.15009	20.6
136.06334	9.6
137.0891	117.4
138.37164	9.3
139.12909	130.6
140.17592	7.3
141.09988	69.7
142.15529	22.9
143.08315	75.7
144.15416	17.1
145.12273	20.7
146.24689	3.9
147.11523	10.4
148.08008	12.2
149.11957	36.4
150.2746	14.7
151.17581	24.2
152.23032	14.3
153.11458	94.5
153.84988	4.6
155.0094	136.9
156.40363	39.5
157.09711	256.0
158.1752	7.0
159.11653	48.3
160.25507	13.3
161.07025	64.9
162.38077	16.5
163.18137	33.1
165.11224	71.0
166.8745	63.6
169.01001	104.5
170.1127	25.8
171.16759	90.5
173.13669	37.7
174.08916	15.0
175.24765	11.8
176.26917	2.4
177.17505	46.6
178.10915	8.9
179.18668	70.7
180.07343	35.9
181.21643	129.0
183.20563	52.7
184.24579	15.4
185.2249	44.8
186.24109	5.1
187.06352	66.0
188.15414	3.1
189.07715	6.0
190.24771	18.5
191.12747	25.8
192.01721	16.9
193.25119	36.5
194.31236	10.8
195.08023	45.2
196.21735	19.6
197.07883	98.8
199.13708	29.1
201.05147	37.5
202.76169	34.3
204.14615	26.6
205.26334	13.8
206.32675	12.3
207.16251	43.2
207.96347	3.1
209.1069	34.5
211.03665	76.5
211.96576	13.4
213.05896	61.6
215.11911	116.9
216.03439	8.3
217.776	58.5
219.27606	19.4
220.22873	19.4
221.16647	52.8
221.99527	17.4
223.25616	50.0
224.1091	31.6
225.21927	24.2
227.17053	55.7
228.28439	21.4
229.17105	44.2
231.16095	85.5
232.14658	55.3
233.15417	14.0
234.29974	20.5
235.09845	41.1
236.38742	34.8
237.18436	38.4
238.15833	5.6
239.13754	12.3
240.14499	6.4
241.25381	30.7
242.29608	6.5
243.19427	55.9
244.58188	18.7
245.21252	31.5
246.08926	42.0
247.2825	53.7
248.1181	190.1
249.10391	78.4
250.19412	23.6
251.21646	13.5
252.30328	37.2
253.26675	29.3
254.25027	11.2
255.1763	14.9
256.33759	12.3
257.21283	14.0
258.17712	4.1
259.12119	38.8
260.27634	26.8
261.31427	26.2
262.21445	60.6
263.22266	16.5
264.12912	34.7
266.43497	6.0
267.27701	20.8
268.30286	9.2
269.17145	49.5
270.34595	10.6
271.2121	60.5
272.55328	14.0
273.26352	59.1
274.14319	21.5
275.2337	15.9
276.1485	12.9
277.19257	51.8
278.33932	19.4
279.32162	9.5
281.29337	39.2
282.31552	7.6
284.56064	8.7
285.26132	40.6
286.36337	18.8
287.18491	39.3
288.22537	34.1
289.26611	31.5
290.28415	30.0
291.34836	14.3
292.30038	14.3
293.13818	41.6
294.36679	20.7
295.08929	22.9
296.34296	5.9
297.35757	11.2
299.26328	51.7
300.34189	14.1
301.16321	87.7
302.2644	19.3
303.31531	32.0
304.28198	66.2
305.16446	38.9
306.44379	18.2
307.24606	36.4
308.17688	14.9
309.19983	32.1
310.39017	30.1
311.19296	13.1
312.09509	9.4
313.12924	19.4
315.37122	41.1
316.33322	16.2
317.27972	68.2
318.19888	36.6
319.27451	122.0
320.2807	19.3
321.207	61.3
322.2345	13.8
323.41531	30.6
324.36618	2.9
325.55042	27.2
327.20062	36.6
328.24252	39.2
329.27832	76.4
330.51114	38.0
331.31262	5.6
332.33975	57.7
333.18362	45.0
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335.28125	41.9
336.27185	24.7
337.50049	13.5
338.68436	23.9
340.3002	7.1
341.31412	31.9
342.14175	3.9
343.18356	38.4
344.20367	50.5
345.25803	80.0
346.25989	13.7
347.28741	55.1
348.34274	49.9
349.21738	62.7
350.15152	50.9
351.22275	20.9
352.41153	3.9
353.37854	26.8
354.22543	6.0
355.30341	6.2
357.45926	26.5
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362.24612	992.4
363.35172	25.4
365.27963	9.3
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368.60242	11.4
369.34314	10.0
370.59445	25.8
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373.28647	24.5
374.03818	17.4
375.36032	30.5
376.25031	42.2
377.3378	117.2
378.34085	24.9
380.26443	31.5
381.18576	15.4
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383.19217	28.3
385.22366	52.2
386.45233	38.3
387.34848	33.7
388.37225	32.7
389.31186	21.2
390.43359	11.8
391.3631	142.5
392.38147	78.2
393.33911	37.8
394.32578	46.2
395.30981	15.0
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397.34177	24.4
398.35815	5.0
399.77188	1124.3
400.40088	103.8
401.53796	47.1
403.21683	142.0
404.28741	119.5
405.4104	20.6
406.35406	4.1
407.37219	41.3
409.31448	13.8
410.22302	21.6
411.44913	17.2
413.40579	29.5
414.34659	23.0
415.38156	138.1
416.35681	15.3
417.28485	66.7
418.35718	121.0
419.42191	21.8
420.32986	46.1
423.41403	6.0
424.2467	24.2
425.35617	122.3
426.65231	7.5
427.35858	28.4
428.38449	40.3
429.41232	70.4
430.51917	101.9
431.30426	114.2
432.32083	544.1
433.3269	80.0
434.41962	164.3
435.35983	14.0
436.39377	25.3
437.40567	23.8
438.40161	34.7
439.33698	58.2
441.30789	144.9
444.34845	29.5
445.41425	141.1
446.49152	107.8
447.44345	156.9
448.39114	76.1
449.43973	12.5
450.43491	15.9
455.45734	76.6
456.66809	237.9
457.29785	402.0
458.18311	19.3
459.49017	2.5
460.44025	32.4
461.65497	7.6
462.39224	18.2
464.30673	52.0
471.53012	12.4
473.41132	743.0
474.4093	1357.1
475.35117	1218.3
476.66644	17.4
477.33511	82.1
479.28506	4.1
480.91791	11.1
483.52744	171.2
491.36627	2746.9
492.33441	1096.6
493.21207	143.5
503.41147	7.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IFO
PEPMASS=492.28
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 56.9695; sirius atomic difference: -2C, -5H, 5N, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IFO
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IFO
SCANS=2639
ADDUCT=[M+H]+
EXACTMASS=491.2727
FORMULA=N/A
SPLASH=splash10-006x-0323900000-cd72fee8b7b44e0be200
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap Velos
IONIZATION=ESI
CHROMATOGRAPHY=LC
93.25265	10.7
97.10424	36.5
99.08951	104.0
101.03333	51.2
104.25797	3.1
105.15136	7.8
107.08411	13.2
109.11115	28.5
110.42683	8.7
111.12455	183.7
113.10257	164.8
114.39194	3.9
115.11881	92.9
117.03947	10.6
119.05576	39.0
121.12138	93.1
122.2241	17.3
123.07821	279.7
124.07181	34.3
125.07451	87.4
125.81479	10.2
127.0864	50.6
128.12875	10.6
129.05772	44.4
131.09332	92.7
132.03139	29.0
133.1293	12.8
134.11455	14.5
135.14345	41.5
136.19682	3.8
137.1302	55.5
139.16734	83.1
141.11287	140.3
142.17842	13.8
143.04106	15.1
143.66591	3.1
144.29727	5.4
146.03644	5.8
149.26579	16.4
151.04523	59.9
152.04102	22.4
153.16763	64.6
155.10641	72.9
157.15701	293.3
158.36446	4.2
159.19894	13.4
162.12491	32.6
163.11362	27.3
165.09897	63.4
166.17294	3.5
167.10179	37.6
169.13684	115.1
169.9487	7.5
171.1351	111.1
173.12735	5.4
174.17551	20.2
175.17491	8.7
176.04018	3.3
177.09335	31.4
179.16934	56.6
180.1481	24.3
181.1973	72.5
183.08951	39.7
184.44281	19.8
185.14699	50.1
186.43369	22.0
187.20831	45.9
189.00673	3.0
190.54076	44.5
193.19827	51.3
195.16045	50.7
197.1382	72.5
199.17493	16.3
201.15787	53.4
201.94472	7.2
203.25827	8.2
204.34827	23.7
205.24411	42.3
206.05405	3.7
207.19257	4.1
208.11958	7.4
209.26843	6.1
211.19089	59.1
213.12341	88.4
214.08044	13.9
215.12827	52.3
216.19385	3.9
217.25677	9.9
218.28674	8.6
219.28049	13.9
220.3334	12.2
221.09943	14.9
221.77014	1.6
223.14694	18.3
224.1777	3.2
225.05835	6.5
227.22333	23.4
229.21066	61.8
230.14157	9.8
231.1015	23.5
232.21683	26.4
233.1694	41.0
234.27005	15.6
235.12982	32.0
236.24533	44.6
237.08908	34.4
238.42017	8.2
239.51389	16.5
241.07434	28.0
242.21936	12.5
243.06714	48.0
244.29059	22.4
245.22137	33.0
246.83957	35.2
248.15704	149.3
249.03134	8.6
251.11462	10.8
252.26672	18.5
253.27484	61.3
254.20428	11.1
255.12103	19.5
256.64798	19.0
257.42694	45.8
259.20126	6.6
260.43735	34.1
262.16855	29.1
263.22571	20.3
264.42975	40.0
265.27148	18.1
267.25565	35.2
269.19318	33.4
270.12646	15.7
271.18961	13.2
273.21387	52.8
274.13779	41.5
275.2168	9.1
276.189	15.9
277.22971	14.4
278.33383	3.9
279.17676	41.6
280.25418	10.0
281.45718	15.0
282.08356	2.5
283.21704	40.1
286.21756	19.6
287.23422	123.2
288.15225	46.2
289.41043	46.1
290.24054	22.8
291.22534	24.3
292.16953	20.6
293.07333	25.9
295.38565	11.4
296.17072	5.5
297.23419	34.9
298.26535	4.8
299.44595	32.7
300.25525	30.7
301.30524	20.1
302.29712	28.4
303.21759	30.9
304.24023	62.1
305.10504	39.1
306.26309	24.3
307.35648	12.2
308.12537	6.9
310.03897	7.7
311.39566	13.0
312.30157	15.2
313.19931	11.9
314.19229	17.3
315.33902	9.4
316.21881	21.8
317.18228	115.2
318.0983	47.0
319.24765	125.6
320.24924	49.5
321.31924	12.4
322.17914	4.2
326.32059	15.0
327.25601	17.7
329.28754	30.8
330.30603	11.1
331.25421	20.1
332.25851	17.5
333.30075	44.4
334.23383	41.0
335.30316	40.8
336.1875	24.1
337.25983	2.6
338.10873	10.1
339.33975	30.5
341.1738	45.0
343.13599	24.7
344.53082	5.3
345.2265	56.6
346.16586	17.8
347.29419	65.0
348.29065	19.1
350.14581	7.4
351.24838	37.4
353.17288	14.0
354.16965	13.5
355.22919	9.7
357.19098	16.2
358.47226	3.1
359.41626	4.2
360.28674	24.6
361.34485	79.5
362.28793	622.0
363.41702	10.3
364.3367	18.7
365.22165	29.4
368.18796	4.9
369.16571	30.2
370.0145	5.9
371.19159	87.3
372.33765	39.2
373.22955	10.4
376.54529	9.2
377.33417	11.4
378.34891	37.6
379.1116	16.0
380.30505	24.1
381.49896	27.1
383.3165	30.1
385.31549	55.1
387.2305	53.2
388.17722	24.6
389.16519	14.9
390.34671	20.9
391.21625	9.4
392.34052	23.9
394.28659	37.4
396.25662	3.7
397.47443	14.6
399.42786	51.9
400.58398	2.2
401.32211	15.3
402.33548	22.2
403.27036	80.2
404.32971	111.2
405.22632	31.6
406.38251	14.3
407.39661	9.6
408.6929	3.6
410.45004	18.4
411.24692	13.7
413.31598	20.5
415.17551	146.3
416.55713	58.1
417.30389	84.4
418.39694	74.2
420.35059	21.8
421.20602	16.2
423.24469	12.6
425.29868	84.6
425.95132	19.8
427.68829	4.9
429.25003	237.5
430.49185	62.1
431.2207	28.3
432.22357	461.0
433.29355	72.3
434.4566	93.8
435.29037	3.8
435.96518	7.5
436.58334	17.7
439.33081	200.2
441.23917	54.8
443.3754	3.9
444.32523	3.1
445.37949	29.7
446.38187	45.8
447.3381	135.8
448.28378	35.3
448.95868	7.5
450.37787	17.3
455.99384	44.2
457.25568	494.9
458.47672	8.2
460.22113	7.1
462.40414	40.7
463.29883	16.1
464.46799	26.9
467.02911	4.9
471.01266	18.1
473.46823	254.9
474.39627	939.6
475.25342	879.7
475.85629	15.0
477.41867	27.1
482.41214	7.0
483.62186	87.9
491.32156	1482.9
492.31195	717.3
493.2522	144.9
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IFP
PEPMASS=492.28
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 56.9695; sirius atomic difference: -2C, -5H, 5N, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IFP
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IFP
SCANS=2640
ADDUCT=[M+H]+
EXACTMASS=491.2727
FORMULA=N/A
SPLASH=splash10-0229-0534900000-aa08a101a2a03adee86c
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap Velos
IONIZATION=ESI
CHROMATOGRAPHY=LC
95.04279	11.7
97.24508	17.3
99.17419	84.7
101.09471	19.3
103.22495	8.2
105.07579	7.9
107.15033	14.3
108.15253	10.9
109.19115	78.2
111.06038	161.7
112.10322	9.0
113.07291	176.4
113.97594	22.3
115.06461	134.1
115.99181	8.7
117.07825	24.8
118.99324	41.5
121.20674	33.3
122.19067	6.1
123.14561	349.6
124.13579	39.6
125.1461	69.6
126.21947	3.9
127.05238	68.1
128.01399	4.8
129.09717	18.1
131.07054	53.2
132.13962	8.8
133.08167	6.5
135.14677	43.5
136.10849	4.4
137.10684	129.3
138.07202	10.4
139.08002	96.9
140.18245	21.2
141.16156	130.6
142.0704	21.6
143.08917	44.4
145.12161	15.0
146.19917	4.0
147.01189	10.0
149.19627	10.6
151.18289	40.2
152.22392	8.8
153.09328	45.8
155.12433	92.7
156.98721	265.2
157.94156	7.7
159.18573	14.6
161.25833	6.7
162.14532	13.7
163.17627	22.9
164.19041	16.1
165.19724	36.2
167.29947	8.3
168.14136	6.6
169.19473	88.5
170.54184	31.6
171.15068	57.3
173.2309	28.2
174.08398	13.0
175.26199	77.2
177.08243	12.1
178.17682	4.7
179.13358	27.4
180.27449	11.7
181.14081	96.4
183.04568	31.1
185.11893	32.2
187.18018	27.6
188.18079	3.4
189.21609	8.7
190.328	40.7
191.1564	20.2
192.22479	10.0
193.16795	78.0
194.02209	11.5
195.19707	15.8
196.13849	8.8
197.10178	51.4
200.25826	24.9
200.98248	12.9
203.16588	24.2
204.27121	19.5
205.37112	53.7
206.17354	14.2
207.24216	4.5
208.10406	14.7
209.19412	15.8
211.17828	23.7
212.07776	25.8
213.14493	72.1
214.09616	5.4
215.11752	25.8
216.17371	3.0
217.17184	2.4
218.38135	11.2
219.03436	29.7
220.13269	31.8
221.13785	17.3
222.26553	11.7
223.16562	35.3
225.25949	8.1
225.99039	4.8
227.21179	62.4
229.08191	20.0
231.17252	100.4
232.32455	32.0
233.38986	18.4
234.16254	21.8
235.2218	49.0
236.31335	33.1
237.16391	26.0
238.22046	7.5
239.20554	24.1
240.10437	10.4
240.95245	17.6
242.35733	4.4
243.13333	16.7
244.37155	9.4
245.11377	48.4
245.92239	16.8
247.22397	64.9
248.12677	106.7
249.20355	25.3
250.04916	5.3
251.15631	15.1
252.33542	26.7
253.25558	13.3
255.10712	8.1
256.28931	14.0
257.35364	20.0
258.16306	21.7
259.19809	20.2
260.13049	7.6
261.21387	26.0
264.61465	12.9
265.32239	2.5
267.11368	52.9
268.04404	14.9
269.25989	31.9
271.17148	55.6
272.11185	17.2
273.38074	17.9
274.19296	24.1
276.31894	26.9
277.30939	38.6
278.19406	17.2
279.21085	39.5
280.4274	4.7
281.28842	34.8
283.16925	38.5
285.27213	24.1
286.24301	24.5
287.15805	9.6
289.23264	12.5
290.37473	48.3
291.33441	3.4
292.21115	11.8
293.15198	21.0
294.06711	6.8
295.09518	20.7
296.3382	9.1
299.0697	19.3
301.13333	25.2
302.29767	48.9
303.24414	20.7
304.32312	24.8
305.27121	34.8
306.42072	34.5
307.2121	15.2
308.25089	17.6
311.14572	11.7
312.10092	8.8
313.24271	12.6
315.36115	24.8
316.51941	26.1
317.35327	23.7
318.21222	13.3
319.21164	81.1
320.18628	6.7
321.27295	33.4
322.03537	14.6
323.13199	5.2
324.30173	6.1
325.29153	19.8
327.25735	40.1
329.27744	20.9
330.37509	3.8
331.37439	31.7
332.26477	19.4
334.22983	45.5
335.32748	45.9
336.09491	7.7
337.39197	20.6
338.24387	11.9
339.52563	11.4
342.27231	10.5
343.31039	14.4
345.323	68.7
346.17279	5.8
347.28818	34.6
348.29227	22.5
349.34586	10.5
350.36221	26.2
351.22226	22.4
352.20056	2.9
354.27649	9.5
355.258	4.3
356.22321	13.5
359.1395	42.6
360.16827	27.2
361.28488	30.5
362.30334	647.2
363.15054	37.6
364.42975	14.8
365.4585	7.5
366.26413	19.9
369.28146	9.6
372.15192	29.6
373.27689	17.2
374.89362	24.0
377.20865	58.2
378.09595	48.6
381.31345	12.4
385.30835	29.9
386.32944	9.3
387.31323	16.2
388.20654	15.8
390.36951	32.6
391.31763	66.9
392.35031	14.0
394.32721	23.0
395.21515	6.9
396.41888	19.5
397.41449	35.4
398.61496	7.5
399.43509	34.6
400.224	5.9
401.35529	25.4
402.26114	52.5
403.36273	61.0
404.33484	43.7
405.25153	15.7
407.45041	32.9
408.40509	18.4
410.44174	16.3
411.30145	4.1
412.34244	20.1
415.29855	64.7
415.9809	5.9
417.26685	74.4
418.30334	96.5
419.57532	11.7
421.27023	20.6
422.31232	10.6
423.33148	9.6
424.55536	10.2
425.39902	74.7
427.20966	8.5
428.48404	25.1
429.4032	153.1
430.44617	76.9
431.34451	67.2
432.36337	285.0
433.397	122.0
434.33594	113.2
435.24197	34.9
436.28952	15.7
437.41034	10.1
439.2569	86.3
440.12589	5.1
441.43884	44.1
443.53308	6.1
445.34216	93.2
446.30853	36.1
447.3165	50.6
448.2316	25.0
449.24448	13.8
450.92007	16.3
455.50781	48.1
456.60983	134.5
457.37396	222.0
458.32248	9.4
459.23935	19.7
460.21402	21.4
461.45911	22.1
462.20685	9.9
463.45822	15.1
464.84033	14.2
473.44025	477.4
474.39001	818.1
475.24658	782.8
476.31732	9.3
477.35559	20.8
483.55136	28.2
490.12817	9.4
491.40634	355.7
492.36243	125.7
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IFQ
PEPMASS=492.328424
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=34.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 57.0179) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IFQ
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IFQ
SCANS=2641
ADDUCT=[M+H]+
EXACTMASS=491.32112446
FORMULA=N/A
SPLASH=splash10-001i-1692611410-c694164cd6eaf3b30245
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
81.07024	20.0
83.08073	46.0
85.10541	34.0
89.05916	89.0
95.08639	37.0
97.10188	40.0
100.09008	33.0
107.08505	35.0
111.07651	16.0
117.09012	26.0
123.11895	20.0
127.10966	34.0
133.08231	149.0
134.08507	30.0
135.11203	28.0
139.11638	35.0
144.07832	25.0
149.13441	28.0
151.10417	23.0
151.15163	28.0
171.13728	381.0
172.13754	33.0
173.02443	40.0
175.14685	25.0
177.11363	78.0
195.12752	27.0
198.14172	37.0
199.16499	25.0
210.11519	32.0
211.19687	28.0
211.24283	28.0
218.39009	26.0
221.12807	20.0
223.79282	25.0
229.18881	20.0
230.00665	21.0
232.12627	28.0
237.21883	32.0
239.2345	60.0
249.16554	27.0
252.19725	30.0
255.22791	32.0
265.16266	64.0
267.15652	25.0
276.65131	23.0
282.79547	24.0
283.13205	26.0
283.26181	751.0
284.26245	116.0
285.284	19.0
286.20984	26.0
297.29288	16.0
298.23328	21.0
303.15857	23.0
309.65625	30.0
315.17157	18.0
315.26016	30.0
329.23544	21.0
329.28381	20.0
333.2421	24.0
345.26599	24.0
347.29419	27.0
351.22916	24.0
355.21558	16.0
357.25104	35.0
369.34949	20.0
373.17749	38.0
388.32623	21.0
392.34213	24.0
403.1868	22.0
405.21912	21.0
406.21225	21.0
411.2843	23.0
413.28558	18.0
415.23605	16.0
421.24716	45.0
429.366	17.0
433.28503	18.0
434.28757	22.0
435.30661	63.0
436.25778	17.0
437.30069	18.0
457.29208	16.0
471.34039	23.0
473.29218	17.0
475.38049	32.0
479.39767	32.0
485.31775	16.0
489.09125	25.0
489.30026	45.0
490.3176	32.0
490.39386	34.0
491.31683	27.0
491.37503	107.0
492.39963	50.0
493.24649	20.0
493.30164	54.0
495.30023	70.0
495.33856	123.0
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END IONS

BEGIN IONS
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DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
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USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IFR
SCANS=2642
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FORMULA=N/A
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MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IFS
PEPMASS=492.349265
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=34.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IFS
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IFS
SCANS=2643
ADDUCT=[M+H]+
EXACTMASS=491.34196477
FORMULA=N/A
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MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_MODEL=maXis impact
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END IONS

BEGIN IONS
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CHARGE=1
MSLEVEL=2
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COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
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SPECTRUMID=GNPS2LIB00000009IFT
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IFT
SCANS=2644
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221.1971	232.0
225.1647	152.0
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229.19656	1236.0
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231.18134	652.0
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259.21332	1124.0
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267.20493	312.0
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269.22964	556.0
271.20795	456.0
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295.16476	324.0
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297.25372	672.0
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384.29349	124.0
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388.98404	88.0
392.23471	444.0
393.22986	124.0
396.35022	208.0
396.60355	76.0
398.32751	136.0
399.31204	172.0
403.3302	132.0
404.44882	128.0
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406.35403	200.0
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413.33224	244.0
415.31494	212.0
421.30783	220.0
421.35611	888.0
423.37216	2928.0
423.41998	108.0
424.37579	324.0
424.41046	128.0
424.77094	184.0
425.34192	248.0
428.5321	116.0
439.16071	120.0
439.36038	1892.0
440.35971	904.0
440.79108	188.0
441.37216	2140.0
456.34933	344.0
457.36325	1620.0
457.48608	164.0
458.38501	496.0
458.41772	268.0
460.20706	140.0
464.62711	96.0
473.38034	472.0
474.40353	792.0
474.61264	84.0
475.35577	256.0
475.39777	164.0
476.41159	124.0
483.84912	156.0
489.11713	140.0
491.33984	192.0
491.37775	352.0
491.41916	200.0
492.27002	216.0
492.34006	360.0
492.3866	592.0
492.40717	440.0
493.25677	448.0
600.44794	108.0
619.43726	124.0
695.71082	132.0
750.05695	84.0
951.55389	176.0
992.91309	88.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IFU
PEPMASS=492.404816
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 57.0943; sirius atomic difference: -2C, 11H, 5N; buddy atomic difference: 4C, 11H, 1N, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IFU
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IFU
SCANS=2645
ADDUCT=[M+H]+
EXACTMASS=491.397515673828
FORMULA=N/A
SPLASH=splash10-0zi1-3962300000-b45fabd29ad6e5985d48
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
32.94282	30.1
40.96194	111.1
41.03829	47.9
43.05344	36.5
44.05737	258.0
44.07212	27.0
44.08173	13.2
46.06594	33.8
55.01675	45.1
55.05492	371.5
57.03346	192.8
57.06928	553.8
57.09687	16.0
57.75758	52.2
58.0732	288.5
59.04912	228.3
60.0811	27.8
60.59174	38.7
67.05437	3748.6
67.21642	26.3
67.30761	17.1
68.1659	63.7
69.06926	538.4
69.1003	16.4
71.08589	380.6
71.10678	31.4
71.27197	54.5
72.08911	256.3
72.12675	12.0
74.09565	575.0
75.09948	77.4
77.03717	54.0
79.05396	264.7
81.06967	4174.7
81.21209	31.4
81.26458	61.4
82.07628	19.5
83.049	416.2
83.08529	672.8
83.13307	5.1
83.17094	27.2
83.38264	22.1
83.60508	36.1
84.09026	227.0
85.06586	593.9
85.10302	29.0
86.09451	144.1
86.106	46.6
91.05201	215.0
93.06899	1342.6
95.04805	244.1
95.08545	3946.9
95.12824	23.0
95.53226	30.7
96.08772	159.0
97.06464	391.5
97.1017	301.3
97.25402	16.5
98.10539	27.7
98.98238	196.1
99.04118	86.0
99.07877	253.0
99.11617	8.3
105.06947	206.4
107.04764	425.9
107.08584	1143.4
107.14291	7.0
107.24374	21.0
109.06402	633.9
109.10062	2517.2
109.35719	14.0
109.46851	33.4
109.98158	96.6
110.03435	23.0
110.10364	65.4
111.04488	110.7
111.08039	214.1
111.11765	517.6
112.07665	250.6
112.11958	73.6
113.09621	183.1
113.71645	19.6
115.07436	352.0
117.0678	216.8
119.08413	1384.7
119.13217	25.4
119.2369	17.3
120.0872	89.7
120.10821	6.1
121.06326	358.0
121.10106	1335.1
121.1445	12.8
121.54536	48.1
122.10208	14.1
122.86639	13.8
123.0799	340.1
123.11649	2425.4
123.16177	32.6
123.93402	15.0
124.12379	33.4
125.09496	214.2
125.3005	14.2
127.07535	423.4
127.11047	163.9
129.09009	201.0
129.12715	276.4
129.17088	13.1
129.21822	10.8
130.09398	71.4
131.08377	592.3
131.12663	21.5
131.36299	24.1
133.10188	595.1
133.46681	21.6
134.09937	11.3
135.05698	145.9
135.07977	800.7
135.11626	1959.2
135.16183	49.2
135.33447	17.0
136.09612	15.0
136.11678	65.1
137.09552	474.0
137.13191	1987.6
138.13382	160.8
139.07533	256.8
139.11073	54.0
141.01639	82.2
141.0903	242.4
143.07251	9.3
143.10139	49.1
143.5769	18.5
145.09978	626.0
145.15089	7.1
147.0802	224.5
147.11726	377.4
149.02414	140.7
149.09633	2431.9
149.13293	880.8
149.82173	34.0
150.13818	79.8
151.11143	526.7
151.14514	383.3
151.35826	17.7
151.40939	23.5
151.46071	7.1
152.15018	258.8
152.19774	14.3
153.08948	847.2
153.12671	538.2
153.18179	9.8
153.25926	23.1
153.42261	61.1
153.66824	92.4
153.70308	33.9
154.09674	81.4
155.10803	50.6
155.32471	10.7
157.04506	32.1
157.08098	88.7
157.10013	206.4
159.11685	897.1
159.23349	24.4
160.86879	32.1
161.13055	804.0
161.99495	22.6
163.11197	806.0
163.14793	2415.0
163.33882	35.0
163.47661	20.0
163.55666	32.4
163.78185	29.0
164.11304	112.0
164.15315	38.0
164.72006	9.6
165.09444	38.0
165.13094	126.4
165.16164	20.0
167.10672	1210.9
167.14191	171.4
167.40823	8.1
167.49652	35.2
168.01628	16.0
169.12077	95.1
169.85106	26.1
171.12117	525.6
171.15494	36.0
173.09531	168.1
173.13083	172.0
173.1479	110.6
175.11281	68.0
175.14986	925.0
175.58737	13.0
176.96323	41.8
177.12695	616.0
177.16325	385.4
177.31128	124.8
177.84282	27.7
178.16837	239.1
179.08591	130.6
179.14427	185.2
181.12158	2126.6
181.1563	175.5
181.20155	20.0
183.11848	235.2
184.07462	217.2
184.11717	122.9
185.13675	36.6
186.01045	134.6
186.16283	45.3
187.10823	95.7
187.14909	1072.0
187.20195	20.0
187.53325	30.8
187.58238	25.6
189.12959	66.1
189.16461	510.4
191.17844	868.8
191.22961	8.0
191.50034	8.6
191.70226	34.5
191.91624	64.4
192.18204	40.2
193.11917	286.5
193.16061	198.6
193.22464	10.1
193.31239	20.1
194.16823	19.8
195.02849	16.1
195.13704	2308.1
195.25554	32.3
196.06042	12.4
196.13956	78.1
197.1286	97.9
199.14624	294.7
201.1611	407.6
202.06953	16.2
202.25119	38.7
203.14314	114.3
203.17815	520.2
203.48262	57.8
204.18036	40.2
204.97046	21.0
205.05191	85.1
205.15808	1721.8
205.19284	251.3
205.31439	41.5
207.13298	124.7
207.1731	404.6
207.20815	252.3
207.69824	18.1
209.1313	264.4
209.15273	571.2
209.18497	83.3
209.21342	14.5
209.5564	8.3
211.1432	162.5
211.1931	7.4
212.04463	100.2
212.13287	117.1
212.17212	38.0
213.1619	167.3
213.37369	9.6
213.51634	13.3
214.12617	107.5
214.16243	13.1
215.14116	152.1
215.17816	1296.7
215.55408	19.7
215.79218	14.0
216.00008	10.9
216.0751	27.1
216.18088	65.3
217.16089	285.0
217.19492	258.9
219.16219	59.1
219.21082	477.0
219.98529	12.2
220.11772	60.0
220.25121	61.7
221.15471	345.3
221.18729	188.7
221.22368	238.2
221.26671	8.2
223.13872	138.0
223.16875	4600.7
223.29091	12.2
223.49881	12.0
223.79065	27.6
223.85181	19.0
224.28975	16.0
225.0578	74.2
225.1613	155.7
228.24434	25.1
229.1608	158.3
229.18767	75.1
231.13762	285.2
231.1716	78.6
231.20975	181.9
232.82347	139.5
233.14769	65.0
233.18881	1019.4
233.416	20.1
233.46991	9.1
233.63472	39.3
234.0703	33.1
234.19524	185.2
235.07852	44.9
235.14136	32.0
235.16876	365.4
235.24271	47.1
237.0757	14.0
237.18507	344.1
239.14517	146.8
239.17816	433.4
241.19574	164.4
242.938	121.3
243.13751	177.6
243.20444	211.7
244.21217	241.6
244.25746	17.1
245.15422	177.2
245.19136	107.7
245.22559	211.1
245.53496	11.1
245.99835	21.0
246.17905	32.9
247.12892	54.5
247.16422	30.8
247.24101	262.2
247.7092	28.7
249.15263	74.7
249.18509	349.4
250.16261	71.8
251.20045	10296.8
251.46407	16.2
251.5105	23.8
251.60597	60.6
251.65027	22.8
251.77592	36.7
251.87404	39.6
251.94633	81.0
252.01257	21.3
252.20352	654.6
252.53137	18.4
252.64784	23.0
253.1541	40.9
253.19185	240.1
253.25185	6.4
255.20515	273.3
257.18579	126.5
258.03915	64.5
259.15973	61.6
259.21103	148.6
259.24551	92.3
259.30765	18.6
261.25385	45.8
263.20099	424.2
263.23502	246.8
265.18704	62.8
265.22046	222.4
265.52692	8.1
266.21869	123.0
266.25256	44.1
267.15576	57.2
267.21176	203.3
269.19128	161.0
271.16348	216.3
271.19821	72.5
271.2753	27.0
271.43558	8.0
272.17551	72.4
275.15735	16.5
275.20129	19.0
277.21692	347.7
277.24283	138.4
277.32257	9.2
278.29419	96.2
279.1611	95.1
279.22983	619.2
281.1972	14.4
281.22311	64.3
282.14499	34.0
283.20395	135.3
283.23837	83.4
283.28058	80.6
283.49799	37.9
285.17258	15.0
285.22363	156.1
287.19882	83.5
287.27283	77.0
289.17477	55.4
289.21191	221.5
289.24942	137.3
291.22357	65.3
291.2626	53.6
292.23431	63.3
293.1019	90.0
295.2305	243.2
295.29544	74.8
297.25955	49.1
299.19879	101.8
299.23782	77.0
299.26984	210.1
299.34198	12.2
301.25476	55.6
303.22543	19.2
305.24457	343.9
305.27542	201.0
306.20538	12.3
306.30341	26.3
307.2041	107.4
307.25998	119.0
308.18796	164.9
308.84818	43.1
309.19232	74.1
309.21417	163.1
310.25314	64.4
311.09177	64.2
311.229	59.1
312.61044	33.1
313.21237	159.4
313.25021	26.1
313.87204	22.0
314.27112	24.7
315.22327	37.8
315.26556	444.2
317.2558	204.4
317.47379	29.5
318.25101	61.7
319.23474	98.9
319.26572	703.6
319.39804	10.3
319.95987	19.3
320.26352	248.4
321.20895	78.0
321.27957	290.1
322.25702	57.0
323.23718	265.8
323.26944	133.0
324.23938	30.3
324.27505	144.3
325.21841	73.8
325.26086	275.3
327.23026	730.1
327.29932	176.0
328.23624	51.5
329.28238	294.6
329.65924	10.1
331.21652	72.2
331.26129	183.3
331.6575	27.4
333.27576	226.6
334.28482	19.8
335.29321	87.0
336.22772	80.8
339.16095	59.9
339.26974	131.9
339.3096	75.5
340.22751	169.7
341.24686	406.9
341.28244	153.3
343.16837	106.9
344.2601	119.8
345.24124	104.9
345.27603	256.5
347.29459	514.5
348.25101	189.2
348.29086	174.6
349.14624	14.0
349.23657	67.1
349.30246	75.0
350.30359	106.6
350.36099	6.2
351.21542	120.4
352.18219	53.5
353.28268	40.6
355.26126	136.0
356.43558	6.0
357.28189	175.2
357.33112	8.2
357.87265	6.1
359.25217	82.2
359.29187	505.0
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359.58078	14.2
360.05649	145.3
360.17667	75.3
360.25537	67.9
361.23129	63.2
361.26746	206.1
361.31036	392.0
362.30276	14.2
363.16357	122.3
363.24994	600.0
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364.17844	42.2
364.24948	53.8
365.26645	106.2
365.32632	67.7
367.80383	30.1
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369.27432	360.2
369.31842	50.4
370.33463	69.8
370.37857	46.5
371.28735	8.3
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373.27322	27.4
373.30838	53.3
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377.27249	310.2
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383.29092	58.7
383.32983	18.2
387.28864	148.7
389.3403	81.5
391.28342	297.0
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391.50247	47.1
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393.35339	26.0
395.31961	76.5
397.33575	66.1
400.39944	134.6
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403.18616	86.3
403.33105	260.1
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407.31616	69.2
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412.84888	28.3
413.34711	102.3
413.41318	10.7
413.42853	5.2
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432.31351	18.1
433.29742	44.0
438.41034	138.9
438.77271	28.9
439.18069	38.0
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439.81494	17.2
440.35892	574.5
440.52264	14.0
440.61023	18.1
440.95352	38.4
443.27133	5.2
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458.19827	57.1
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475.37659	5696.6
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489.32034	87.0
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493.38654	551.1
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507.36945	114.8
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550.36908	22.1
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557.88104	22.7
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717.49835	32.7
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796.67322	18.1
800.56714	28.0
827.01898	51.8
853.59241	15.1
975.82397	67.2
991.41974	24.6
1065.15186	52.0
1163.06665	11.6
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IFV
PEPMASS=493.291121
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=34.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 57.9806; sirius atomic difference: -2H, 2N, 2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IFV
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IFV
SCANS=2646
ADDUCT=[M+H]+
EXACTMASS=492.28382139
FORMULA=N/A
SPLASH=splash10-000l-0566900000-ed16fbc287f5f462433d
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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1980.54443	20.0
1988.87	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IFW
PEPMASS=493.291906
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 57.9814; sirius atomic difference: -2H, 2N, 2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IFW
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IFW
SCANS=2647
ADDUCT=[M+H]+
EXACTMASS=492.2846061934701
FORMULA=N/A
SPLASH=splash10-0006-2744900000-37d18846958181958da9
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
50.333	1280.6
54.57576	1110.9
57.07036	1832.7
60.76686	1064.9
69.06985	2743.6
69.30775	1096.4
77.04951	1072.4
81.06976	7394.4
83.08545	2963.0
84.86802	1057.0
89.47	1259.3
93.06989	2259.8
95.08537	13658.0
97.06441	1175.3
97.10063	1788.6
105.06953	2924.3
107.08506	3250.5
107.69177	1200.1
109.10104	11389.5
117.06911	1356.6
119.08514	6060.9
121.10069	6254.5
123.11649	7943.2
131.08556	1296.3
131.45334	1201.1
133.10056	7678.1
135.11627	3127.6
137.13222	3114.9
145.10101	5207.9
147.11702	11900.2
149.13222	5863.3
151.14755	6858.4
159.11627	6121.9
161.13168	5659.0
163.14748	5411.8
173.13208	6180.9
175.14758	1511.5
177.16351	12617.0
178.1671	2121.3
187.14719	3163.1
189.1628	6797.1
191.14174	1590.7
191.17822	1665.7
196.134	1726.4
199.14783	2485.2
201.16252	2510.7
205.19522	23168.4
207.1395	1485.5
219.13756	1459.6
219.2099	1823.6
222.14809	8457.9
223.15094	2284.2
229.19402	1473.6
245.22528	1764.0
248.16328	2647.4
251.04585	5219.4
271.24112	12687.4
272.24515	4871.7
297.25409	5546.9
307.10706	3144.3
311.2709	1638.9
315.26672	7948.9
329.28207	5472.9
343.26624	1380.1
347.29242	2534.2
363.16977	8456.4
364.17566	2173.3
371.29477	2948.1
372.29797	1518.8
389.3063	23020.0
397.30923	12998.4
398.31119	6323.4
415.31934	2489.3
416.32278	2991.1
417.30112	4217.7
420.23465	2192.3
433.26947	17826.2
447.34998	2012.3
451.31982	1737.4
492.38535	7644.5
493.28937	100556.3
494.29318	14326.5
494.38074	8073.8
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IFX
PEPMASS=493.32866
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=34.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 58.0182; sirius atomic difference: 1C, 2H, 2N, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IFX
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IFX
SCANS=2648
ADDUCT=[M+H]+
EXACTMASS=492.32136032
FORMULA=N/A
SPLASH=splash10-0007-0111900000-96ebfb8d7cf97edc3d53
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IFY
PEPMASS=493.330723
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=34.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 58.0202; sirius atomic difference: 1C, 2H, 2N, 1O; buddy atomic difference: 6C, 2H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IFY
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IFY
SCANS=2649
ADDUCT=[M+H]+
EXACTMASS=492.32342255
FORMULA=N/A
SPLASH=splash10-0007-0332900000-aae0b2e66fa8a2df72c8
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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BEGIN IONS
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FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=34.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 58.0219; sirius atomic difference: 1C, 2H, 2N, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IG0
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IG0
SCANS=2651
ADDUCT=[M+H]+
EXACTMASS=492.32508965
FORMULA=N/A
SPLASH=splash10-0007-0232900000-f5a1621c57c7c0288ae7
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IG1
PEPMASS=493.334723
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=34.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 58.0242; sirius atomic difference: 2H, 4N) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IG1
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IG1
SCANS=2652
ADDUCT=[M+H]+
EXACTMASS=492.32742314
FORMULA=N/A
SPLASH=splash10-02tc-0791800000-7c454b5e70c1bab02d8b
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IG2
PEPMASS=493.337166
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=34.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 58.0267; sirius atomic difference: -2C, -1H, 1B, 1F, 5N, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IG2
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IG2
SCANS=2653
ADDUCT=[M+H]+
EXACTMASS=492.32986577
FORMULA=N/A
SPLASH=splash10-0005-0333900000-bde86213371e832effe1
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IG3
PEPMASS=493.386852
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=34.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 58.0764; sirius atomic difference: 4C, 10H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IG3
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IG3
SCANS=2654
ADDUCT=[M+H]+
EXACTMASS=492.37955171
FORMULA=N/A
SPLASH=splash10-05bf-0346900000-1ac04e6d173f006494a4
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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302.25427	38.0
305.25183	21.0
309.22287	25.0
309.25131	38.0
311.23456	34.0
313.21988	25.0
313.26102	51.0
315.23434	64.0
315.27203	84.0
315.353	39.0
317.23856	31.0
319.22809	26.0
320.02432	26.0
321.27994	33.0
324.22287	26.0
325.24976	23.0
325.27301	34.0
329.2879	35.0
335.16623	16.0
339.2413	27.0
341.25195	25.0
341.29572	60.0
343.13553	22.0
343.26157	42.0
344.27084	23.0
347.25961	38.0
347.29089	23.0
348.22217	24.0
349.26608	35.0
353.25064	71.0
357.28088	64.0
358.28665	23.0
359.2504	26.0
359.34503	29.0
361.27554	87.0
363.27502	26.0
366.26572	23.0
367.33707	27.0
373.2511	43.0
373.30896	32.0
375.25546	25.0
375.28622	28.0
375.32449	87.0
376.311	35.0
377.26648	101.0
378.27206	70.0
379.29324	52.0
381.26334	31.0
391.29013	22.0
392.29654	32.0
392.32751	23.0
395.33945	19.0
398.36536	24.0
412.37259	20.0
413.3851	28.0
421.23782	26.0
422.27286	34.0
422.34039	20.0
429.54526	35.0
430.37155	29.0
436.12265	21.0
437.34274	35.0
437.37881	24.0
439.3544	153.0
441.32764	18.0
441.36841	126.0
442.84149	31.0
443.32834	24.0
451.23505	33.0
454.34439	35.0
455.35309	77.0
456.35904	36.0
457.36423	216.0
458.36841	93.0
459.3656	33.0
461.30502	20.0
469.73489	18.0
470.35425	35.0
472.36081	20.0
473.31497	32.0
473.35806	214.0
474.36823	71.0
475.32733	25.0
475.37457	138.0
476.35974	29.0
477.33353	37.0
477.3942	32.0
490.35315	72.0
490.40366	58.0
491.27121	23.0
491.33511	101.0
491.3674	177.0
492.33829	63.0
492.38101	70.0
493.31146	39.0
493.39438	49.0
494.32809	51.0
495.32111	27.0
495.37512	24.0
495.58035	24.0
497.33182	25.0
497.37592	33.0
802.12744	17.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IG4
PEPMASS=493.388197
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 58.0777; sirius atomic difference: 4C, 11H, -2O, 1P; buddy atomic difference: 4C, 10H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IG4
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IG4
SCANS=2655
ADDUCT=[M+H]+
EXACTMASS=492.380896672712
FORMULA=N/A
SPLASH=splash10-0550-4967800000-92dc4343abfa997968c4
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
41.59224	16.8
43.05446	145.1
44.04776	158.0
46.06516	255.5
55.05363	238.8
55.74409	18.1
57.03362	333.7
57.07033	836.5
57.11183	5.3
62.05986	66.5
67.05424	553.4
69.06957	158.0
71.08445	157.6
71.21565	21.0
71.45236	24.0
72.08855	78.1
81.07016	1223.1
81.10581	23.5
81.24059	21.1
81.47327	47.6
83.08569	717.9
85.02783	806.6
85.06506	118.5
85.10072	155.4
86.09691	56.7
89.96969	93.1
91.04885	55.3
93.07089	149.1
95.08542	1023.9
95.12361	21.0
95.13518	9.0
95.19285	17.0
95.35344	20.7
97.10001	313.7
97.13011	11.0
97.41441	8.0
98.0298	32.2
98.98264	209.0
99.02726	11.1
99.04487	82.7
99.08047	274.1
99.11376	29.4
101.06219	43.0
103.03728	164.3
105.24715	54.2
107.08513	149.7
109.06393	31.4
109.10085	635.8
110.10162	115.4
111.08065	350.6
111.11776	644.0
111.3373	32.0
111.49274	23.6
113.09664	211.0
115.03671	77.4
115.0778	203.4
115.11598	6.0
116.04282	80.5
117.06909	334.4
117.11947	5.3
119.08218	87.5
119.16116	35.9
121.06322	14.2
121.09917	273.0
121.35394	45.1
123.07703	111.6
123.11732	1069.8
125.05614	64.5
125.09327	311.1
125.13418	151.0
125.16833	8.1
127.11021	359.4
127.15308	9.0
129.06952	49.4
129.08978	324.3
131.08467	120.1
131.61812	6.0
135.0804	159.2
135.11847	435.0
135.16112	12.0
135.40346	14.0
137.05957	747.1
137.09563	214.9
137.12988	328.8
137.18025	5.1
139.07001	71.6
139.11096	55.0
139.14375	83.0
142.02232	146.3
144.14146	115.8
146.10376	58.0
146.44022	29.1
147.04462	191.0
147.11562	174.2
148.12213	45.1
149.09425	48.3
149.13234	336.9
151.11009	14.1
151.14819	210.4
152.14813	80.4
155.00801	30.0
157.08321	131.4
157.09813	84.3
159.11601	325.0
159.37886	6.4
161.09436	110.4
161.13156	237.6
163.14459	97.1
165.09204	111.2
165.1266	109.7
165.16435	321.3
165.34203	48.7
167.14159	215.2
167.17911	6.0
169.09926	194.1
169.15988	114.1
171.1035	191.0
173.01512	52.0
173.13348	84.5
174.13675	88.3
175.10774	253.8
175.14693	165.8
177.12749	273.5
177.16457	221.6
178.12856	88.1
179.14453	142.3
179.18196	27.0
179.39255	18.8
180.10097	179.8
181.12309	42.4
181.1611	119.9
183.13832	126.4
184.07307	647.4
184.14165	11.2
187.15135	84.6
189.16362	282.2
191.10539	111.7
191.14276	308.0
191.1786	105.0
193.12012	259.8
193.1619	169.2
194.07767	129.1
195.09554	138.0
195.13948	571.0
195.17113	59.4
195.24516	14.5
197.13086	126.6
199.14919	81.1
201.12094	114.6
201.15999	222.2
203.14192	253.1
205.15477	255.5
207.13937	164.5
207.17862	18.5
208.09933	117.0
208.17924	132.2
209.15784	313.3
209.21034	20.1
211.13884	23.8
213.1617	142.7
215.14513	131.3
215.17966	131.3
217.16066	105.0
217.19141	332.8
219.20653	84.7
221.15392	140.0
221.18709	202.0
221.22299	103.4
221.63652	22.2
223.12688	32.6
223.16901	493.0
224.14928	64.0
224.1702	18.1
225.16328	95.1
227.17963	45.9
229.15533	35.1
231.17021	152.0
231.20839	19.3
231.30986	27.4
231.53468	20.0
231.55656	24.4
233.15018	91.9
233.18327	25.2
234.07095	36.3
235.13239	33.7
235.16699	176.7
235.19969	54.6
235.23613	54.8
237.03307	32.5
237.18158	152.9
237.41873	20.2
239.11963	82.4
239.16878	39.0
243.13797	33.4
243.20679	95.4
243.39832	16.1
245.14787	54.1
245.18964	271.9
245.55151	9.1
246.19034	202.5
246.24817	6.3
247.17303	91.4
249.15927	230.6
249.18085	170.0
249.21263	99.1
251.19778	87.9
252.009	256.9
252.06935	14.2
252.20624	54.8
253.15727	147.0
253.19641	55.2
255.19928	17.7
257.14706	189.9
257.22635	33.9
257.24188	98.7
257.27347	17.0
259.16876	95.5
259.20251	121.2
259.23965	143.7
261.14798	44.0
261.18436	266.9
261.22031	120.2
263.20099	92.3
263.23688	46.2
264.2713	122.0
264.33267	7.0
265.21634	77.4
266.0715	48.8
267.96912	209.4
268.02615	14.1
269.18246	27.5
269.23468	199.0
271.17239	42.5
271.20242	297.7
273.18634	98.4
275.19711	82.9
275.23215	262.6
275.30005	11.2
277.18381	64.0
277.21451	52.1
277.43311	31.4
277.51978	47.0
279.22937	106.8
280.1095	23.0
280.84915	38.1
280.90735	82.1
281.22345	30.9
284.12485	230.9
285.17883	142.3
287.27396	102.3
288.45874	27.0
289.21356	126.6
289.26904	110.7
291.20584	17.0
291.23529	35.3
291.33633	30.0
293.24585	677.8
293.7095	19.1
293.82272	33.0
295.23792	97.0
297.21866	132.3
299.23517	281.9
299.26816	128.7
300.24158	12.1
301.15442	492.3
301.21863	28.0
301.25638	225.1
301.29233	162.1
303.25946	131.9
303.30884	303.2
304.23221	74.3
305.24762	253.3
305.28485	308.0
305.96835	8.3
307.13385	174.7
307.26218	54.6
308.21753	92.1
308.26556	107.1
309.21994	48.5
311.20987	92.3
311.27206	88.1
313.1282	82.2
313.14706	121.1
313.20581	157.5
313.26273	5.0
315.23132	407.0
315.26044	161.0
317.17188	30.9
317.24948	757.1
317.2865	105.2
319.24289	34.3
321.20084	75.8
321.23969	94.5
321.27386	30.1
321.31534	48.0
322.24765	143.0
323.23343	288.2
323.54456	13.0
325.16934	169.8
327.2327	527.2
327.26694	320.4
328.23267	120.6
328.27533	143.6
329.2431	417.5
329.28152	173.1
330.68951	26.6
331.25818	243.1
331.31152	19.6
333.23685	147.0
333.27405	193.9
333.34436	12.4
334.27008	83.3
335.16916	22.0
335.25424	92.0
336.17694	41.2
337.25427	15.2
339.013	35.5
341.24213	107.2
341.28241	125.3
341.4567	29.1
343.25833	30.6
345.2403	505.2
345.27185	184.0
346.23944	26.8
347.15714	136.1
347.25598	118.9
347.29395	130.7
349.11148	71.6
349.23752	65.0
349.31213	113.2
351.23099	97.1
355.26813	19.1
355.29434	41.2
356.25873	149.0
357.26938	82.8
358.00406	27.7
358.08585	51.0
359.2843	14.0
360.29776	98.2
361.26703	161.9
361.30936	121.0
363.25275	338.5
363.32968	56.0
363.39053	47.1
363.60678	6.4
364.15878	34.2
364.31802	14.0
365.26385	296.4
366.92026	86.2
369.27689	220.0
369.33328	13.0
369.6904	198.9
369.74332	17.2
369.76782	10.0
370.28528	33.8
371.31723	59.9
372.29315	27.0
373.26904	76.4
373.30704	47.0
373.33087	37.9
374.25247	41.7
377.26498	141.6
377.30072	97.9
377.32812	64.0
379.34094	65.2
380.06778	59.6
381.15536	56.4
381.26163	112.2
383.35873	136.4
385.15735	85.3
385.30338	107.1
385.33615	62.8
385.86908	131.5
387.28333	27.4
388.16037	130.3
389.39404	41.3
390.16974	172.4
390.20889	22.7
390.24036	7.1
391.35657	368.0
392.45633	41.7
393.35873	112.9
394.29849	66.8
394.35745	17.4
395.26974	47.5
397.34372	182.2
397.60086	27.6
398.0256	17.2
398.3522	45.1
399.32349	56.2
400.14627	112.9
400.16678	54.4
401.28918	66.1
401.34326	56.1
403.18225	53.0
403.32495	70.7
405.19913	34.2
405.29761	127.9
405.35818	41.9
406.22684	25.1
406.76669	27.2
407.38461	7.2
411.34232	65.0
412.36469	165.7
412.80106	23.9
413.34268	84.7
413.37918	23.0
414.80502	98.4
415.3526	577.2
421.34814	445.3
421.91617	83.8
425.37064	26.8
427.31085	132.0
429.07355	90.1
429.37427	549.7
429.81555	42.0
430.37433	192.1
431.35214	94.2
432.97125	204.0
433.36349	92.7
434.20529	54.1
439.35788	2587.1
439.79324	18.0
440.0289	51.4
440.06689	18.8
440.35544	83.2
441.06314	47.0
441.32974	8.9
447.38828	135.7
451.16861	79.4
451.19751	101.8
452.1618	114.2
453.16632	10.1
457.31006	53.3
457.36801	1235.3
457.56067	34.0
457.87253	15.7
457.9328	17.1
458.03922	72.6
458.36929	170.8
458.41647	77.1
459.22726	32.1
459.34222	132.2
460.18442	160.3
461.19223	87.6
461.2291	66.2
461.30127	87.0
461.36108	14.2
462.20053	344.6
462.28098	21.0
473.2999	112.3
475.1861	80.5
475.37759	2257.2
476.22556	58.7
476.27682	10.1
476.38074	258.7
478.19748	288.2
479.02063	45.2
479.21179	77.0
479.68289	38.3
479.711	9.4
493.21976	686.2
493.3374	236.0
493.37781	513.1
493.47327	6.3
493.83112	50.2
494.22778	1008.1
494.3324	124.1
494.36224	116.8
494.49515	18.2
494.63458	15.6
494.78134	35.2
495.07751	41.9
495.46228	29.3
728.83923	14.3
773.50403	88.3
850.98773	47.9
854.07098	32.4
959.3382	12.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IG5
PEPMASS=493.388559
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 58.0781; sirius atomic difference: 4C, 10H; buddy atomic difference: 4C, 10H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IG5
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IG5
SCANS=2656
ADDUCT=[M+H]+
EXACTMASS=492.381258959961
FORMULA=N/A
SPLASH=splash10-054x-4977800000-72f5df42ec600f6dd160
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
25.1638	108.2
38.96358	323.5
38.99831	8.0
41.03817	132.1
43.01898	66.0
43.05443	864.4
43.14225	15.4
44.04989	434.2
46.06548	176.4
48.78857	17.2
54.70513	37.2
55.05464	312.2
57.03383	505.9
57.06969	1186.9
57.0974	26.0
59.04758	94.6
60.0813	180.4
60.21849	54.7
60.66688	34.0
67.05377	914.9
67.27058	7.3
69.03204	99.5
69.06973	563.8
69.10246	52.1
71.04807	295.0
71.08516	2268.5
71.12231	28.8
71.46096	36.4
72.08846	85.0
79.05453	673.3
79.09512	6.2
80.05766	256.3
80.09403	13.0
81.0332	236.6
81.06944	1950.3
81.47241	56.0
83.04738	245.4
83.08534	693.1
84.08908	207.5
85.02681	96.6
85.06509	304.5
85.1002	329.1
85.29411	23.0
86.06566	147.7
86.09503	186.6
91.05387	379.1
91.08912	16.5
93.07039	895.4
93.10764	18.4
94.07001	75.3
95.08593	2527.4
96.99002	27.2
97.06416	363.3
97.10059	964.3
97.97096	22.2
99.04537	211.5
99.08025	3408.9
99.53293	13.1
100.08293	108.3
100.09904	62.1
100.24895	17.0
101.02122	49.3
101.8535	14.0
104.10644	1066.2
105.06874	507.5
106.07263	320.4
106.11217	5.0
107.04751	581.9
107.08561	370.3
109.02277	26.9
109.06235	179.0
109.10162	1951.8
110.10425	224.3
111.07882	207.5
111.11705	354.2
113.05833	189.1
113.09705	25.0
115.07461	129.2
115.11163	17.8
117.06857	225.9
119.08493	648.8
119.35452	26.8
119.38724	30.2
120.08698	35.5
121.06679	301.1
121.10146	799.3
121.14857	19.1
121.17191	6.1
121.38425	46.0
121.49155	30.1
121.5874	25.3
123.07955	552.3
123.11623	1090.1
123.15668	7.0
123.21175	31.1
124.9976	147.8
125.05884	366.5
125.09618	606.3
125.13083	296.3
125.74044	10.5
127.03836	43.0
127.07439	154.3
127.11147	615.5
129.06845	220.4
129.95567	29.7
131.01598	35.3
131.08369	136.9
131.13177	5.0
131.2325	24.9
132.08792	209.4
133.06268	205.2
133.10088	1066.5
133.18263	54.0
134.5103	21.2
135.07993	548.4
135.11653	1623.0
135.28984	16.2
135.77841	10.9
137.05997	127.6
137.09618	172.1
137.13087	1619.5
137.24251	49.5
137.3485	48.5
137.82881	45.4
138.5224	64.7
139.07402	154.0
139.1116	342.1
139.13828	21.1
141.06396	20.9
141.09169	189.1
141.12708	1005.6
141.25984	17.0
141.30118	11.3
141.46686	9.0
141.54517	32.0
141.72736	35.1
142.0966	49.0
142.1331	89.3
143.10413	111.2
144.08856	56.7
145.10126	770.0
145.1619	5.1
145.25555	20.3
145.2793	20.7
145.5788	56.1
147.07613	47.0
147.11572	797.7
147.87862	20.9
147.97992	8.2
149.09669	436.1
149.13251	435.2
149.18773	6.0
150.13667	82.0
151.11023	699.6
151.14824	417.9
152.48518	9.0
153.08403	45.6
153.12558	132.0
153.3046	28.8
154.70668	137.9
155.08189	38.7
155.10338	73.6
155.1434	377.4
155.4326	53.4
156.10934	34.4
156.14513	155.0
157.0849	310.5
157.10025	296.7
159.0616	133.2
159.11789	935.9
159.16643	27.2
160.8504	54.0
161.09346	62.2
161.13145	765.4
161.18994	7.2
161.48175	31.0
161.6848	24.1
162.13252	21.7
163.1116	532.9
163.14699	972.2
165.00066	63.0
165.09152	885.5
165.12608	467.9
165.1647	262.6
165.86839	29.0
166.16859	47.2
166.97939	12.9
167.10236	46.3
167.13014	60.5
168.10748	98.5
169.09949	115.1
169.12151	434.5
171.09964	512.0
171.11375	233.0
171.1954	48.0
171.3775	17.1
173.1335	533.1
174.13388	53.0
175.11096	270.5
175.14682	1297.9
175.21049	19.1
177.12714	616.9
177.15959	171.8
179.14151	533.8
179.17381	90.5
181.02377	303.7
181.15691	235.6
184.07368	550.6
185.09456	11.6
185.11372	55.7
185.13603	133.0
185.90877	23.0
186.11832	84.0
187.11234	340.1
187.14796	907.5
187.33443	29.3
187.54997	9.4
188.15349	45.4
189.12642	133.9
189.16338	758.2
189.21399	9.0
189.65915	49.1
189.86511	39.1
191.14272	364.1
191.17854	596.8
192.179	43.8
193.12347	227.2
193.15497	270.4
193.21159	6.5
193.46135	54.0
195.13866	483.5
195.17342	119.6
196.14172	30.9
197.13304	332.3
197.25752	49.1
198.04984	115.0
198.09534	5.0
199.14857	354.7
199.16811	136.4
199.43205	15.0
201.12357	88.8
201.16399	916.9
202.97968	180.6
203.10754	15.1
203.14253	227.2
203.18044	744.7
203.23871	13.0
203.49019	22.4
205.12199	110.7
205.15939	464.8
205.19296	210.6
206.15726	54.5
206.40257	17.1
207.13872	76.2
207.17065	89.2
207.20958	90.1
208.17912	19.1
208.82991	18.3
209.15196	489.7
209.18741	262.5
210.14056	23.0
210.19142	66.3
211.09509	138.1
211.12921	188.8
211.14928	187.3
211.20419	150.9
212.09689	361.1
212.16197	5.0
213.1628	449.9
213.22263	7.3
213.2523	14.0
215.14319	250.9
215.17776	507.9
215.44185	10.2
215.90631	37.2
217.11908	35.2
217.15904	752.1
217.19366	299.9
217.41437	106.4
219.13644	154.8
219.16893	432.1
219.20738	210.0
219.41045	20.6
219.46785	80.9
220.1701	56.9
221.13098	59.7
221.15187	311.5
221.18886	287.3
221.22276	112.3
221.92101	18.3
223.16678	838.2
223.20284	294.0
223.2612	14.2
223.56627	40.3
225.16139	173.7
225.21613	109.4
225.99774	53.6
226.15315	53.1
226.63414	31.7
227.13962	43.5
227.17744	314.0
227.19557	325.9
227.24228	18.0
229.12144	309.6
229.16454	52.0
229.1965	548.7
229.25421	21.5
229.4325	33.2
230.39722	29.8
230.45349	10.0
231.13757	474.3
231.17577	370.1
231.20706	207.1
233.07954	49.9
233.15668	93.2
233.18835	73.2
233.22653	356.9
233.27957	27.1
233.60796	17.2
234.17004	37.7
235.16646	662.7
235.75446	18.1
237.1548	176.3
237.18192	261.0
237.22093	66.4
237.3739	35.1
239.16992	177.4
239.19635	98.5
239.22928	15.2
240.10017	318.0
240.47708	21.0
241.19269	100.2
241.39471	13.3
241.58159	16.5
243.1333	170.2
243.17117	157.1
243.21048	759.0
244.12093	57.0
244.21022	70.8
245.14975	211.9
245.18808	493.4
245.22017	259.0
245.40868	43.5
245.8837	31.0
246.18921	65.4
247.16682	18.3
247.20155	219.1
247.24399	43.2
247.29808	26.3
248.20122	15.1
249.14481	72.2
249.18365	1021.0
249.21751	123.6
249.25972	12.0
249.86176	19.9
250.2437	27.2
251.16299	54.0
251.20067	1155.3
251.25992	16.4
251.86049	49.1
251.95741	66.3
253.15593	184.1
255.17305	38.3
255.20837	241.0
255.25273	11.6
257.15323	368.7
257.18472	231.1
257.2261	359.9
257.27258	32.1
259.16815	155.9
259.20462	380.8
259.26523	6.0
259.38599	17.7
259.565	43.1
259.6492	15.0
259.67722	19.0
261.18356	278.1
261.22046	413.7
261.59686	11.6
262.18307	114.2
263.19885	512.7
263.22205	147.0
263.58087	14.4
263.62039	8.1
265.17096	72.5
265.21692	427.0
265.73996	45.2
266.22498	81.7
266.38354	45.2
267.15839	205.9
267.20911	389.6
267.28052	7.1
268.53845	8.1
269.17108	272.5
269.22635	459.1
269.7793	13.6
270.10345	100.1
271.20633	11.0
271.24329	91.5
271.79663	84.0
271.81946	16.2
272.24963	41.3
273.18155	107.0
273.21356	91.4
273.2597	153.2
273.58441	12.0
274.81479	26.6
275.1969	158.9
275.47287	79.2
275.50699	45.6
277.07303	22.6
277.21548	999.8
277.42789	44.9
277.55341	22.8
277.87924	23.0
278.22327	59.2
278.2446	75.5
279.22934	1184.0
279.30655	11.0
279.72522	63.0
279.83575	33.1
280.10043	10.1
280.45267	13.2
281.17096	178.0
281.21399	135.3
282.22641	102.1
283.19662	76.2
283.23315	138.4
284.23331	55.8
285.18341	339.8
285.22583	120.7
285.25436	206.4
285.3002	13.6
286.54294	47.6
286.86609	54.0
287.20078	196.3
287.27054	189.6
288.19894	102.0
289.21426	173.5
289.259	243.2
289.2926	41.2
289.3746	25.0
291.2323	304.1
291.60928	25.0
292.2341	110.2
293.20999	38.5
293.24371	132.7
294.20999	34.6
294.25485	122.6
295.22571	626.7
295.31949	5.3
295.93637	21.1
296.10007	61.9
296.24167	38.4
297.21515	74.9
297.2511	82.2
299.18854	126.2
299.23563	393.4
299.27124	255.5
300.24231	72.8
301.21793	222.5
301.24994	314.6
301.28943	142.9
301.35522	37.0
301.39679	20.9
302.56601	61.2
303.22806	169.1
303.26553	178.1
304.99265	77.6
305.05286	30.6
305.12283	40.3
305.22086	40.4
305.24884	512.9
305.30444	13.2
306.24902	85.8
307.13037	272.9
307.23615	152.2
307.26971	98.8
307.76572	9.0
309.21942	15.5
309.67075	6.2
310.18839	32.8
311.22842	21.1
311.27136	45.0
313.21536	424.9
313.24564	271.3
313.29135	290.1
314.25101	110.8
315.23108	442.4
315.26556	416.1
316.24069	64.5
316.3063	161.2
317.20126	13.1
317.24252	283.4
317.35062	7.3
318.14951	6.0
319.22763	334.1
319.26489	426.5
320.2562	35.1
320.99496	63.1
321.24628	156.2
321.27429	148.0
322.30392	107.1
323.23395	56.9
323.27472	454.0
324.23795	56.5
325.25305	882.6
325.28781	200.1
326.26627	41.0
327.22583	134.8
327.26877	313.2
327.298	110.7
328.26752	107.4
328.79572	149.0
329.21414	18.2
329.24719	452.8
329.27786	269.4
329.30936	73.4
331.20673	109.2
331.26276	1472.0
331.34714	13.0
331.98505	38.0
332.23047	82.7
332.25854	119.5
333.25378	238.5
333.28278	288.0
333.74976	74.7
333.78873	11.0
334.2789	214.0
335.22137	395.3
335.26688	304.3
335.29361	644.4
337.23895	284.3
337.28842	131.6
337.63651	61.2
337.95679	11.3
338.33426	32.3
339.2623	179.2
340.35355	39.9
340.71136	20.3
341.01627	285.1
341.07092	23.0
341.24377	614.7
341.28378	904.0
341.73917	19.0
342.289	103.1
343.18124	107.0
343.26233	4378.9
343.39334	13.1
343.43845	23.2
343.5488	23.6
343.60925	13.8
343.67294	76.2
343.71564	11.2
344.26413	341.0
344.32388	10.1
344.3671	9.0
344.83835	12.2
345.11612	17.4
345.2428	232.4
345.27853	728.1
345.40042	8.0
346.13727	100.3
346.24081	76.1
346.27261	68.3
346.31882	43.2
347.15326	39.5
347.25803	246.0
347.28906	437.2
347.35211	14.8
347.38477	5.3
349.23718	211.3
349.27679	275.5
349.31268	60.4
349.3476	22.0
349.47433	21.1
350.28418	11.0
351.25525	518.4
351.31329	10.0
351.61316	7.1
352.2471	56.4
352.40167	39.2
353.10812	8.3
353.28079	156.7
353.30359	175.0
354.0285	6.4
355.26321	383.1
355.29077	133.8
355.41858	12.2
355.85141	53.2
356.61606	13.5
357.27417	293.5
357.30533	79.5
359.29257	1621.7
359.40399	21.1
360.30643	31.1
360.36633	33.9
360.45358	16.9
361.30325	491.9
362.30359	117.3
362.64069	10.3
363.25284	304.7
363.31479	237.3
363.66122	75.6
365.28326	101.2
365.32263	102.8
365.98566	15.0
367.33075	18.0
368.26633	111.1
369.28015	440.1
369.31268	216.1
371.29327	189.1
372.30157	127.0
373.30765	363.6
373.58899	17.0
374.27826	18.1
375.25104	37.2
375.32654	226.8
376.16104	39.0
377.26785	152.1
377.32361	143.7
377.39627	5.1
379.1348	99.0
379.2865	999.8
380.00143	204.2
380.0679	20.5
380.28656	34.2
383.28268	129.2
383.30942	100.2
383.87558	26.0
387.28995	131.4
389.26895	69.6
389.29156	76.7
391.19434	43.9
391.27454	146.4
391.31924	141.1
391.35172	99.2
392.19904	56.3
392.3331	61.3
393.28986	172.3
393.34589	217.3
395.26926	43.6
395.31198	82.3
397.30539	319.2
400.1655	24.0
401.33649	185.7
403.33698	283.0
404.33459	116.7
405.16232	43.9
411.28915	61.3
411.31827	153.4
411.36258	325.1
412.26959	29.0
412.36206	109.0
412.70041	52.1
413.22336	38.6
413.33798	173.5
415.35843	776.9
415.43188	19.0
415.52136	73.3
416.36172	283.1
419.15558	23.6
419.31329	126.9
419.37543	158.1
421.34628	1279.5
421.97842	16.1
422.0506	20.4
422.34705	188.9
422.42801	62.1
422.60052	28.0
423.1676	26.3
428.04987	63.9
429.33789	227.5
429.36667	633.8
430.37228	108.1
431.35223	153.0
431.38892	12.0
433.36249	38.0
434.26947	52.1
436.88696	37.0
438.685	42.0
439.35629	6767.2
439.63245	24.4
439.72849	10.7
439.82303	69.1
439.88779	10.0
439.90967	11.1
440.19397	6.2
440.23141	51.5
440.26511	63.2
440.36185	313.1
440.50992	44.1
440.56	9.6
441.14249	31.6
441.2616	6.4
444.23141	135.0
445.29028	69.5
447.24347	52.1
447.37616	297.0
448.13141	34.5
449.27835	91.7
452.24796	58.3
453.27945	73.0
454.74646	28.3
455.68286	16.0
457.36703	7562.4
457.60385	27.2
457.68567	11.2
457.74768	57.7
457.86377	14.4
457.9248	20.5
458.26538	34.1
458.28857	61.5
458.37115	620.1
458.44458	53.1
458.71664	24.1
458.80975	15.1
459.15396	16.1
459.33875	95.0
465.31314	31.0
468.26303	122.9
470.51486	11.6
473.4527	40.6
475.13132	22.7
475.25565	112.3
475.37842	7319.3
475.50281	19.0
475.53311	31.0
475.76828	12.1
475.80615	16.0
475.90405	12.7
476.06412	18.1
476.19308	29.3
476.2619	50.8
476.3302	101.5
476.38062	601.1
476.52649	11.4
477.24091	34.0
478.19788	64.1
491.30716	44.0
493.03714	100.3
493.12711	14.2
493.25073	101.0
493.38269	3566.9
493.64725	63.6
493.73605	6.3
493.79919	11.0
493.84045	13.1
494.13748	42.0
494.21588	206.0
494.25467	80.2
494.36151	4051.1
494.51846	24.1
494.55811	5.2
494.8631	33.5
494.957	14.4
494.99103	39.2
495.09772	32.2
495.19888	18.1
495.37689	31.0
495.5993	23.0
495.96143	30.6
496.39594	42.2
542.10895	6.1
545.57434	40.0
667.34509	20.1
704.56696	95.6
817.97705	25.4
961.11646	15.1
1005.88214	30.3
1018.98322	15.5
1034.495	65.8
1149.72168	25.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IG6
PEPMASS=493.388559
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 58.0781; sirius atomic difference: 4C, 10H; buddy atomic difference: 4C, 10H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IG6
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IG6
SCANS=2657
ADDUCT=[M+H]+
EXACTMASS=492.381258959961
FORMULA=N/A
SPLASH=splash10-0a70-2445900000-d145197c2a3c1a02a293
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
43.01773	97.5
43.05438	683.6
43.08519	10.1
45.03366	198.4
45.0437	112.5
46.06422	44.3
55.05564	184.3
57.06969	568.7
59.06311	30.6
67.05293	290.2
67.49026	6.1
69.06887	166.0
69.25869	34.0
69.37966	46.9
70.07452	122.0
71.01424	148.8
71.04888	124.3
71.06706	47.8
71.08572	1464.0
71.11967	15.1
71.13502	8.0
73.06434	101.8
75.04208	82.2
78.47775	18.0
79.05452	56.2
81.03206	94.7
81.07039	1435.5
81.32831	23.3
83.04922	613.5
83.08533	405.4
85.02702	103.8
85.06296	50.5
85.09937	138.6
87.0387	7.2
87.0809	16.6
87.27597	32.5
88.50613	89.9
89.05928	143.7
93.06854	235.9
94.07281	169.9
95.049	102.6
95.08706	793.7
95.11587	35.4
97.10065	627.4
99.02717	14.4
99.08006	1502.0
99.33192	30.4
99.39431	17.2
100.093	45.3
104.1064	144.0
104.58917	37.0
105.06914	512.0
107.08582	341.1
109.1013	658.0
109.34263	47.6
109.43391	8.1
111.04369	33.0
111.0806	153.0
111.11447	144.1
111.14331	40.7
111.26835	40.7
111.40324	44.3
113.09595	357.5
115.07439	91.2
115.1125	173.7
117.06892	267.9
119.08339	283.5
120.08897	29.4
121.10086	722.8
123.08036	56.6
123.11697	720.0
125.05844	81.2
125.09724	410.5
125.1302	202.7
125.16151	7.8
127.075	236.6
127.11002	350.3
127.16415	6.0
129.06926	120.0
131.08578	449.9
133.10048	614.7
134.10442	144.9
135.08003	118.7
135.11272	119.5
137.09285	93.2
137.1331	545.5
137.53645	18.0
139.0743	176.0
139.10973	53.7
139.58348	11.8
141.127	339.5
143.08522	260.3
143.10416	150.4
144.08447	35.0
145.10074	540.3
147.08118	37.6
147.11632	558.3
147.31238	46.1
149.09547	151.9
149.13138	458.2
149.52386	36.3
150.09641	148.9
151.11127	241.6
151.14563	183.9
152.11832	211.9
152.14937	53.1
153.12804	425.4
153.18202	7.2
155.08173	241.9
155.10675	317.3
155.14061	275.5
155.54149	98.2
156.1051	40.0
157.0907	82.0
157.70889	70.0
159.11589	237.9
161.09746	132.6
161.13263	787.6
162.31694	10.9
163.07443	278.8
163.11221	309.3
163.14658	457.5
165.02975	141.8
165.12238	75.8
165.1635	489.0
166.06209	81.9
167.10446	40.1
167.14282	119.3
169.10062	237.1
169.15634	109.6
171.09993	30.4
171.1136	12.2
172.12114	43.3
173.13164	772.8
173.28439	27.0
174.13297	77.6
175.14816	356.8
177.08464	87.4
177.16234	354.1
179.11774	57.5
179.14069	385.8
179.17973	79.9
181.12402	240.2
181.1597	116.9
181.19287	5.0
182.08533	104.7
183.11481	17.2
184.07175	119.0
185.13338	198.9
186.13179	37.0
187.10666	69.0
187.14368	102.0
188.06834	27.6
188.15215	91.5
189.16301	241.1
191.14209	126.1
191.18124	164.1
191.53972	9.2
192.15181	55.5
192.16347	23.1
193.15564	329.1
194.15869	51.0
194.19243	48.4
195.10965	30.0
195.62654	24.4
197.00401	32.5
197.15053	90.2
199.14841	605.4
201.1288	102.3
201.16187	641.7
201.21622	7.8
202.16011	91.5
203.14348	293.3
203.18323	83.0
205.12369	90.4
205.16214	245.3
205.19579	141.1
207.13817	101.6
207.17744	272.2
207.22336	24.3
207.8584	88.2
209.12988	121.1
209.15169	74.2
209.22923	9.0
211.05295	98.5
211.14613	451.2
212.15184	17.2
213.15517	223.3
213.29329	10.5
213.83147	23.3
214.19293	32.2
215.14116	92.2
215.17877	359.1
215.24123	8.1
215.34637	9.8
215.66634	11.0
217.03485	58.1
217.11403	20.5
217.15677	117.5
217.19518	259.0
219.1438	33.6
219.17305	137.6
219.20845	96.8
219.90593	54.1
221.15483	281.4
221.1933	24.3
222.19063	37.1
223.0607	28.6
223.17024	433.4
224.14914	18.0
225.12894	151.0
225.16116	638.2
225.21779	62.3
229.15488	113.0
229.19586	343.1
229.69798	28.9
230.16122	88.8
231.07648	83.2
231.13658	112.3
231.17889	254.6
231.21413	411.5
231.62971	16.0
232.17801	21.0
232.2095	144.1
232.25987	11.1
233.04236	117.3
233.18909	45.2
234.22504	15.1
235.16933	398.1
235.20676	201.0
235.24254	81.0
236.10219	46.0
236.17842	92.1
237.166	243.6
237.21603	121.5
237.98878	126.6
239.15338	211.0
240.0957	20.0
241.15692	99.3
241.19583	232.2
242.19678	133.5
243.15247	40.1
243.17094	259.3
243.21317	281.6
243.2679	7.1
243.87602	49.2
244.13246	62.2
245.14299	61.7
245.19717	75.0
245.22128	90.4
245.73116	29.6
246.23158	64.0
247.16795	154.4
247.20639	131.8
247.23804	22.0
248.24643	126.4
248.28764	6.3
249.16356	143.2
249.1848	274.5
249.21547	99.0
251.0722	61.3
251.19742	293.4
253.05164	56.1
253.19025	86.7
254.1993	94.0
255.17519	73.0
255.20641	56.6
257.1394	28.0
257.18991	371.0
258.06805	54.6
258.76624	51.1
259.16763	45.0
259.20111	85.0
260.21552	67.0
261.14771	42.2
261.18698	43.4
261.22021	192.7
261.95749	9.1
262.22354	68.9
263.20068	298.8
263.36673	30.3
264.20724	14.1
265.17853	41.7
265.21432	181.6
267.20297	136.0
267.28043	51.1
267.67337	10.0
269.19064	132.5
269.22714	380.2
270.20654	29.1
271.23801	287.1
271.48715	11.1
272.23651	47.8
272.39346	96.0
273.18649	124.4
273.21588	272.4
273.24911	89.0
274.19183	53.9
274.23297	38.0
275.2345	113.9
275.26688	21.4
277.08133	57.4
277.21457	204.7
278.15234	97.6
279.23026	236.7
279.48163	25.4
280.20837	58.0
281.22745	366.9
282.21277	129.9
283.24017	172.4
285.18759	85.9
285.22226	287.2
285.25488	116.1
286.14658	31.6
286.1875	163.4
287.20099	142.1
287.2359	197.7
288.05707	32.4
288.23453	176.0
288.31088	7.0
289.21967	92.7
289.80676	31.0
290.48782	41.3
291.2269	189.4
292.23907	36.3
292.25699	27.1
293.24371	426.0
293.82211	21.2
295.22491	461.8
295.27881	29.0
295.39252	21.9
296.2377	106.4
297.22394	323.3
297.25906	204.8
298.22018	12.4
299.19867	166.2
299.23438	487.7
299.2713	509.4
299.60602	18.0
300.19901	152.8
300.68121	22.9
301.21915	110.7
301.25476	106.0
303.13489	52.3
303.2366	227.1
303.26871	170.3
304.20901	119.0
304.23898	24.2
305.21118	16.5
305.25064	238.2
305.29449	15.1
307.24622	321.2
308.26645	64.1
308.57169	23.0
309.22568	65.0
309.25015	60.0
310.25409	19.8
311.23157	277.0
312.2355	35.1
313.2146	267.6
313.25192	546.1
313.54102	35.6
313.82922	17.1
314.2168	37.6
314.25552	213.7
314.30978	6.0
315.23431	210.8
315.27032	222.2
315.76645	26.3
317.20178	33.2
317.24658	653.1
317.85858	22.1
318.18729	43.9
318.92194	28.6
319.22406	15.0
319.25916	44.0
321.24716	101.5
321.2774	94.2
322.26956	40.0
323.23251	56.2
323.27646	92.9
325.25131	703.9
326.25308	94.5
327.22754	400.0
327.26633	452.2
328.2178	54.4
329.24902	1086.8
329.2778	442.3
331.09525	77.7
331.19421	36.6
331.26453	1045.1
331.34103	34.1
331.49921	31.1
331.61386	39.1
332.26471	150.6
333.27618	246.6
333.74451	110.0
334.12305	22.7
335.25494	77.4
335.28748	67.9
337.22629	144.8
338.25092	157.4
339.27557	111.1
340.26254	85.0
340.79556	86.3
341.01141	107.4
341.12802	22.4
341.24368	471.5
341.2869	872.8
341.78433	14.1
342.1123	14.0
342.21918	166.9
343.21609	73.9
343.26346	5477.9
343.36771	21.0
343.53528	28.3
343.59943	46.2
343.67035	45.4
343.70316	46.7
343.85764	23.0
343.92838	6.2
344.19302	13.0
344.26575	682.5
344.48343	16.2
344.69135	8.3
344.89017	16.0
345.24084	322.3
345.28018	598.1
345.77353	16.2
346.23422	38.9
346.45911	33.5
346.6301	77.8
347.22263	32.9
347.25348	365.5
347.29108	379.1
347.37286	6.1
349.26944	444.7
349.3038	163.7
351.26657	233.0
355.06604	74.6
355.26532	234.1
355.62039	88.4
357.28036	328.0
357.94498	59.5
358.79654	28.3
359.24814	183.4
359.29419	1958.3
359.51477	11.1
359.85193	36.8
359.87103	43.5
360.30246	233.5
360.34518	22.6
361.27347	2118.6
361.34274	63.0
361.39505	25.9
361.70734	12.0
361.79102	56.7
362.28128	189.2
362.30499	148.3
363.25195	95.1
364.2515	10.0
365.26868	132.9
369.27631	254.9
369.31708	156.6
370.28857	52.3
371.28918	222.6
373.19531	156.0
373.2677	160.5
373.29968	52.2
376.33658	24.0
377.26871	230.0
377.30826	109.0
379.28693	265.2
379.33649	72.3
379.39203	12.2
379.77823	8.1
383.29193	342.9
384.18253	65.0
385.31689	43.4
387.32483	52.2
389.30588	124.5
389.33405	137.2
390.31992	33.4
391.3175	68.0
392.28986	50.2
393.35504	127.1
396.32794	22.0
397.34384	139.3
398.15097	34.3
398.19937	48.5
398.31241	90.7
398.35455	34.4
399.31812	56.0
401.07767	34.3
401.22845	30.1
401.34781	97.2
401.92084	38.6
403.3342	282.8
403.82095	6.4
404.34521	126.7
405.29053	45.9
411.3208	117.5
411.36212	338.0
411.52869	25.1
413.34027	349.1
413.43613	6.1
413.86121	22.4
413.93491	29.9
413.98489	103.8
414.17911	15.1
414.33414	48.1
415.35455	535.3
415.89999	41.5
416.35968	196.3
417.33246	207.1
417.39154	16.3
419.09909	180.2
421.34818	1783.2
421.45724	5.1
421.72165	25.0
421.94424	156.7
422.05002	15.1
422.34555	159.2
422.54312	8.0
427.36115	50.2
428.81491	106.3
429.22247	39.7
429.37393	2053.6
429.4563	17.0
429.91638	9.0
429.99933	9.0
430.02536	25.9
430.21222	72.2
430.35034	96.5
430.37903	300.1
431.31598	67.0
431.34644	177.3
431.38336	80.2
433.25937	49.6
433.3569	143.2
434.23557	58.1
435.33957	21.2
436.04535	34.0
438.34866	45.6
439.24457	128.2
439.35513	9027.9
439.54092	50.7
439.59045	49.9
439.63638	20.1
439.66196	15.1
439.69833	9.1
439.8187	12.0
439.93851	11.6
440.05161	44.3
440.08524	44.2
440.13336	10.2
440.20886	19.0
440.31839	46.2
440.36108	1314.7
440.41986	90.6
440.56238	69.4
440.71979	63.1
440.74139	56.1
441.10608	12.2
443.2175	105.6
447.09109	114.8
447.1676	5.0
447.38431	37.9
448.3598	54.0
449.25281	60.1
450.15833	14.0
450.29114	23.0
452.95859	10.1
453.24878	132.3
454.3931	50.5
457.03149	37.3
457.24887	122.5
457.36752	14512.5
457.48477	12.2
457.55939	48.8
457.7305	20.1
457.77478	42.9
457.79001	41.1
457.83466	20.1
457.8877	41.3
457.98349	8.0
458.07278	12.0
458.16956	15.1
458.22913	41.9
458.3696	1488.2
458.48224	15.0
458.57159	30.0
459.18686	71.4
459.33029	205.4
459.39102	11.3
459.431	5.1
459.55518	43.0
459.74811	47.3
460.35236	26.1
461.33691	65.9
462.22882	19.1
462.42227	10.2
462.70645	32.0
472.44431	20.0
472.5127	10.5
473.76801	30.0
475.30161	69.8
475.37665	7535.7
475.55756	59.3
475.60156	21.3
475.64722	25.2
475.70895	67.0
475.92776	35.8
475.98212	5.1
476.22363	33.4
476.31253	39.9
476.3804	601.9
476.59177	17.9
476.92966	13.0
493.15817	20.1
493.21225	10.2
493.25473	81.9
493.29453	146.8
493.38245	2099.2
493.47485	22.0
493.50714	90.3
493.85345	13.1
494.27118	31.6
494.35712	169.1
494.4169	398.8
525.37213	5.5
545.03119	8.4
825.8125	32.1
894.21625	11.1
1062.82739	18.3
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IG7
PEPMASS=493.388559
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 58.0781; sirius atomic difference: 4C, 11H, -2O, 1P; buddy atomic difference: 4C, 10H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IG7
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IG7
SCANS=2658
ADDUCT=[M+H]+
EXACTMASS=492.381258959961
FORMULA=N/A
SPLASH=splash10-05yr-5988700000-1ecc33dc021a75a83d13
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
41.03902	176.7
43.01723	62.4
43.05466	1263.8
44.04933	159.1
45.03347	78.4
45.84896	45.1
46.06543	480.2
55.05367	368.4
55.33179	21.2
55.67699	76.2
57.06958	1391.2
57.29863	25.1
57.51089	72.3
67.05473	1521.8
67.35604	44.0
69.06988	1186.9
69.11111	13.2
69.13151	26.1
69.20356	59.1
71.04951	104.8
71.08604	1199.8
71.1296	5.1
71.21019	9.0
71.71986	16.6
74.0963	150.9
74.53334	7.0
77.03645	43.1
78.32066	22.1
79.05376	526.0
81.03104	99.3
81.06932	2616.6
81.12548	39.4
81.22884	20.5
81.2592	28.1
81.38783	35.8
83.05088	135.0
83.08524	1788.3
84.08614	101.6
85.02689	185.3
85.06435	55.1
85.10041	519.8
87.04512	30.7
89.06097	454.2
89.21612	31.1
91.05423	229.1
93.07001	745.0
93.11056	14.4
93.52328	46.7
95.05006	123.4
95.08541	2302.4
95.22653	5.0
95.73295	34.5
96.0882	223.9
96.12448	12.0
97.06309	331.2
97.10103	1422.0
97.30741	20.1
99.04294	207.6
99.0795	486.1
101.05823	189.2
103.03728	246.2
103.06873	13.0
105.06931	850.1
105.10759	8.1
107.04801	114.8
107.08586	517.2
107.60825	70.3
109.02683	280.4
109.0659	121.6
109.10062	1210.9
109.27708	41.0
111.04338	114.3
111.08116	118.8
111.11577	232.5
111.43464	18.8
113.06113	33.6
113.09535	420.2
115.53322	31.0
117.07134	48.5
119.08385	372.6
121.06583	55.6
121.10337	436.8
121.34274	37.3
123.07922	90.9
123.11674	3102.0
123.1653	43.6
124.99866	165.1
125.05827	180.4
125.0951	342.1
125.13213	345.0
125.43667	39.2
125.47173	19.0
125.48755	17.4
126.02216	155.2
126.06021	133.6
127.03956	814.6
127.07316	424.6
127.22301	13.1
128.48586	40.0
129.05313	111.2
129.07069	227.8
129.12057	11.1
129.42499	31.4
131.08394	257.6
133.06482	220.6
133.10129	973.4
133.14265	11.3
133.25526	47.1
133.40347	6.0
134.10826	13.6
135.08017	213.5
135.11604	988.4
135.18068	7.0
135.39955	13.1
136.12164	85.3
137.06049	471.4
137.09486	470.9
137.13197	560.9
137.17842	8.0
137.43401	19.0
137.50854	49.6
138.62546	10.6
139.0741	104.0
139.11403	160.1
139.14815	82.8
139.90373	20.7
141.05432	71.9
141.09148	161.6
141.12601	673.6
141.16496	6.0
142.1275	132.8
142.17477	5.0
143.08316	92.2
143.10611	118.7
145.10078	479.0
145.14243	8.0
147.11562	576.2
147.16103	7.0
147.29021	62.3
147.45586	18.1
148.01732	60.4
149.09338	179.0
149.1312	879.7
149.36795	63.4
150.0392	115.4
150.68697	41.4
151.11134	578.1
151.14493	92.7
151.16846	10.1
151.73892	25.0
153.09178	192.6
153.12186	70.1
154.98997	60.5
155.08618	104.1
155.10732	215.1
155.14337	170.7
157.09755	256.3
159.11258	170.8
161.09427	373.2
161.1319	552.4
161.20349	8.2
162.13557	106.2
163.11156	235.4
163.14729	397.6
163.64551	6.0
164.11295	20.4
165.09074	423.2
165.12793	429.9
165.16339	69.0
165.48125	6.6
167.10602	736.6
167.14281	78.0
169.1022	94.7
171.10181	581.7
171.11363	536.3
173.09462	172.0
173.13283	357.2
175.11079	252.8
175.14691	258.0
175.33813	39.3
175.36108	7.2
176.15114	273.5
176.2002	18.0
177.09222	48.0
177.12639	562.8
177.16484	409.1
178.12573	18.0
179.10435	328.2
179.14276	225.3
180.14665	119.7
180.1758	219.2
180.21574	12.3
180.24843	7.0
181.10072	132.8
181.11877	266.0
181.15692	94.7
183.11235	218.3
184.07437	360.4
184.14728	17.5
185.13145	274.3
187.11031	335.1
187.14876	357.0
187.56238	9.1
189.1237	76.6
189.16302	403.9
190.13374	160.1
191.10822	271.4
191.14052	214.7
191.18028	363.7
191.29591	18.8
192.57703	50.0
193.04749	133.7
193.12096	104.4
193.15723	185.3
193.19614	114.3
194.08485	123.0
194.20709	20.1
195.13882	722.6
197.11107	29.2
197.97705	211.4
198.00632	25.1
198.06625	36.0
199.10565	50.1
199.14824	227.7
200.17436	33.6
201.1273	301.5
201.16443	475.6
201.88922	59.5
202.15913	102.5
203.14043	272.3
203.17796	723.5
205.12138	110.6
205.16122	158.7
205.19427	131.0
206.07819	83.8
207.13342	58.4
207.1721	104.0
207.33681	54.1
208.17401	9.3
209.12851	90.1
209.15099	236.3
209.18553	10.7
210.0304	126.1
210.80693	106.2
212.09621	129.0
213.16116	159.0
214.17259	70.3
215.14174	489.0
215.18042	361.8
216.14496	98.8
217.15877	200.8
217.19145	264.1
218.16331	126.9
219.13774	106.0
219.17339	356.7
219.20993	151.0
219.32892	46.7
221.15157	216.3
221.1902	199.9
221.2229	244.1
221.43462	31.4
223.10641	69.8
223.14673	50.8
223.1692	854.2
223.22432	26.1
224.17442	164.7
224.4809	52.5
224.80034	27.2
225.10298	57.3
225.12444	167.1
225.16696	117.3
225.3586	6.1
227.18362	57.4
227.20518	37.2
229.12175	126.6
229.15611	363.9
229.19275	821.9
229.24884	33.0
230.00221	21.2
231.1384	197.0
231.17278	229.5
231.2153	100.3
232.21541	11.4
233.15643	56.4
233.18813	212.3
233.22729	282.6
235.09177	8.4
235.16962	344.5
235.20372	162.9
235.24268	125.0
235.819	38.0
237.07561	34.1
237.18436	1364.5
237.98225	10.7
238.12628	31.2
238.19067	20.4
239.03944	10.3
239.17218	109.4
241.0545	11.2
241.15646	101.5
241.19624	158.9
242.5795	38.0
243.17204	234.0
243.20982	206.1
245.15204	350.9
245.19002	257.5
245.2205	142.6
247.129	46.7
247.16899	171.2
247.20334	236.5
247.24051	260.2
247.51375	44.3
249.1479	180.3
249.18381	262.3
249.25629	506.2
249.32567	52.2
249.61128	20.2
249.78754	51.9
250.19151	79.5
251.15916	153.6
251.20164	1099.1
251.24117	115.2
252.20082	30.7
253.17316	35.2
254.16461	26.2
255.20676	202.4
256.11377	118.6
257.19141	510.2
257.26208	15.0
258.19995	35.2
259.17111	125.5
259.20712	495.0
259.24094	191.0
260.20917	98.9
260.45984	29.6
261.13235	124.6
261.17868	155.2
261.22308	272.6
261.2565	85.8
261.64798	22.4
261.87302	12.0
263.11301	70.9
263.12939	52.4
263.16199	62.8
263.20065	274.3
263.23904	261.3
263.36926	10.8
263.40594	41.4
263.81815	29.2
264.18579	61.2
264.87543	43.1
265.1528	32.0
265.18793	95.5
265.21487	1317.2
265.51019	34.4
265.67514	18.2
265.98593	61.3
266.21921	91.0
267.15546	54.0
267.18591	73.6
267.20865	195.6
269.19559	45.7
269.2254	523.6
271.16144	54.3
271.20221	24.9
271.24008	150.6
271.55011	8.0
272.2612	22.7
273.18155	107.4
273.21927	136.3
273.25571	233.1
274.25592	27.0
275.16644	163.8
275.1983	475.6
275.23007	151.0
275.27283	166.6
275.94662	63.2
276.2045	213.3
277.19061	130.2
277.2189	184.4
277.25165	178.9
278.0903	113.0
278.19501	66.6
279.20764	140.0
279.23239	1284.2
280.2341	244.7
280.27222	21.1
281.17532	62.0
281.2196	207.7
283.24078	169.9
284.12036	50.4
284.20416	17.5
284.93747	30.2
285.18201	174.1
285.21716	180.9
285.25436	89.0
286.21844	33.1
287.23254	33.3
287.2746	321.1
288.07468	33.0
289.25046	257.6
289.28104	126.6
289.32108	14.5
290.71298	9.1
291.16824	128.9
291.23206	316.8
291.62698	23.0
291.80518	14.0
292.22729	55.9
293.22003	113.4
293.24255	146.4
294.24716	233.1
294.31583	8.4
294.50241	20.2
295.2439	88.5
296.14304	121.0
297.12201	120.0
297.22192	307.2
297.254	243.2
297.82986	30.0
298.22418	73.5
299.20892	191.8
299.23676	438.2
299.26929	232.3
299.3923	16.2
299.90674	42.4
300.15128	70.2
300.34982	17.5
301.15054	428.6
301.20987	195.0
301.25085	631.7
301.2868	115.5
302.28503	125.4
303.19553	57.0
303.22864	290.4
303.29565	67.4
303.76672	13.2
303.8374	16.0
304.04346	8.1
305.10562	61.1
305.24554	838.1
306.24777	76.9
306.2735	38.4
307.1745	61.2
307.26279	199.8
307.36938	23.6
307.74081	27.6
309.11023	81.5
309.22159	172.4
309.25082	256.1
309.30002	12.1
309.64157	17.0
311.23578	173.5
311.2702	287.5
311.33704	9.6
312.23853	10.0
313.13974	49.4
313.20642	30.4
313.2533	285.5
314.0787	13.1
315.23337	601.1
315.29706	61.5
315.8985	31.8
316.26031	75.2
316.31036	5.0
316.98456	27.1
317.21121	292.6
317.24573	1663.5
317.28275	410.5
317.75992	12.7
318.22507	84.1
318.24792	187.3
318.43326	21.7
319.16043	43.1
319.19293	21.4
319.23892	191.4
319.26367	316.0
319.29739	135.4
319.32452	91.8
319.52228	11.0
320.2648	92.2
320.87146	11.7
321.24442	201.1
321.27948	248.6
321.64554	13.2
321.86746	12.4
322.25156	132.3
322.31592	101.7
323.15262	104.1
323.24258	143.5
323.27542	282.7
325.25476	84.1
326.11398	203.6
326.1655	23.0
327.23257	414.5
327.26398	414.5
327.86905	50.1
328.19031	112.5
328.22864	141.3
328.26575	18.6
329.24628	636.6
329.27756	208.0
329.54575	34.4
330.1608	88.5
330.24667	35.3
331.22141	191.6
331.26196	679.8
333.24466	717.2
333.27603	580.1
333.31378	185.0
333.4585	13.1
333.56647	15.0
333.9541	49.1
334.24957	11.0
334.27295	15.4
335.21353	49.3
335.2558	421.2
335.29379	358.4
335.55103	28.8
336.16284	31.2
336.2648	54.1
336.29507	177.4
336.32938	58.4
339.26495	162.3
339.29868	94.8
339.34259	45.1
341.25034	348.1
341.2829	258.3
342.66556	111.2
343.26205	617.8
343.29724	77.2
344.12875	10.5
344.16718	41.1
345.01733	64.2
345.23978	717.2
345.2818	490.7
346.25467	24.1
347.25922	159.1
347.29639	254.5
348.302	34.8
348.33554	100.0
349.1723	42.8
349.30728	252.0
349.33917	87.1
350.03217	33.8
350.31781	78.0
350.64896	29.1
350.70096	30.0
350.80957	20.0
351.25354	456.1
352.03073	29.0
352.30212	42.4
353.28177	71.1
353.31757	53.7
355.26233	747.7
355.34656	15.0
356.26733	50.9
356.30466	44.6
357.27496	757.7
357.36868	27.4
357.64465	25.1
357.7258	36.1
358.26968	58.0
359.25162	69.1
359.29181	225.5
359.3761	28.1
359.58426	49.1
359.83377	22.4
360.26108	61.3
360.29678	326.4
361.2738	282.4
361.31128	298.1
361.46445	26.0
361.48691	10.8
363.1254	32.2
363.25754	97.6
363.28732	200.5
363.32358	147.4
363.38101	6.1
364.16245	270.2
364.22131	18.2
364.26364	26.1
365.29236	183.9
365.69308	14.0
366.11099	22.1
367.14539	141.6
367.23038	100.6
367.29233	71.2
368.79865	87.0
369.27875	310.6
369.34872	142.6
371.30048	75.0
371.32733	38.6
373.26865	73.0
373.31201	328.5
373.39429	5.0
374.53546	26.5
375.29196	216.1
375.33087	127.7
376.2901	222.1
377.26834	344.0
377.29413	276.4
377.33969	152.0
377.58282	5.3
378.33441	176.5
379.27682	133.0
379.31845	44.0
380.27994	73.3
381.25851	120.6
381.32016	39.2
382.15381	45.6
382.54349	19.5
383.28946	66.1
385.33716	89.4
387.28314	17.1
388.28278	46.0
390.3714	78.1
391.28534	149.2
391.31677	205.5
391.35394	1230.1
392.36398	13.1
392.91809	54.0
393.30237	195.0
393.35049	349.0
393.48761	21.0
394.30365	52.2
395.33331	59.1
396.20328	26.4
397.35114	245.5
397.38147	171.0
398.26459	133.4
401.32758	14.0
402.18036	48.3
403.3298	70.2
405.28943	182.5
405.36743	184.7
406.25467	25.6
406.37097	195.2
406.47177	6.1
409.36008	117.8
411.30774	43.6
411.36215	626.5
411.43381	14.0
412.37198	36.6
413.33704	256.5
413.37585	152.7
413.53055	28.9
414.2916	31.4
415.15302	127.4
415.29733	32.0
415.35507	1916.0
415.42499	35.0
416.36301	72.6
416.52274	15.0
417.17035	35.1
417.30145	70.9
417.33026	149.2
418.25461	76.8
419.10672	96.3
419.31302	81.2
419.37939	180.9
420.13651	35.5
420.23401	12.8
420.35352	102.2
420.81659	29.1
421.34503	538.8
421.41437	10.0
421.52768	13.4
422.20206	8.3
422.35339	154.4
422.54303	11.1
423.18466	137.3
427.35297	115.5
428.81705	143.2
429.32401	86.7
429.37048	1559.9
429.46027	6.1
429.50543	6.0
429.6568	12.2
430.03891	16.1
430.06775	27.0
430.37781	90.0
430.53665	33.0
431.32352	43.0
431.38129	15.1
433.3642	246.6
434.00714	44.1
434.21442	138.1
434.27658	70.6
435.80038	32.0
435.95969	6.4
438.33621	134.0
438.5798	36.5
439.35696	4364.9
439.50143	12.0
439.68384	36.0
439.72827	91.2
440.0192	37.8
440.2308	7.2
440.36029	466.0
440.84024	12.8
440.8905	17.1
440.91977	16.1
440.98471	56.5
443.38849	41.0
444.30618	176.6
447.28104	71.5
447.38214	493.0
448.22845	27.8
448.37521	45.2
449.26749	136.8
449.71576	31.1
450.20792	79.7
451.20657	15.1
451.41342	41.3
453.69339	18.2
457.36673	3237.0
457.44833	125.4
457.61142	46.8
458.00348	9.6
458.05786	36.3
458.1803	195.6
458.36798	690.6
458.45984	13.1
458.74899	39.2
460.18686	304.3
460.27899	6.0
461.28989	294.2
461.31036	222.1
462.2048	503.8
462.33997	41.5
473.34775	54.4
475.37463	3705.7
475.47256	8.0
475.51895	97.0
475.73801	7.1
475.83661	11.2
476.10217	33.0
476.22476	115.0
476.38007	521.2
476.48993	8.4
478.19684	186.2
478.46494	23.2
478.49536	17.0
479.20667	238.6
488.93515	45.1
493.15891	56.2
493.21448	1187.8
493.26776	144.9
493.37173	1247.0
493.54434	11.0
493.6142	82.3
493.76291	18.5
493.94614	40.0
494.009	28.7
494.13937	33.1
494.22592	776.0
494.32578	258.5
494.35608	234.4
520.36884	30.0
553.43286	16.2
555.09485	30.1
598.85754	18.2
621.80432	77.1
654.32715	32.5
655.48987	86.8
661.44202	33.6
672.82806	32.5
702.841	26.1
703.83704	44.0
713.41864	51.6
715.32367	43.0
753.08728	21.2
771.14911	23.3
804.55518	42.0
836.07751	13.4
841.60272	21.5
887.91803	27.2
936.02612	42.2
939.08923	14.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IG8
PEPMASS=493.389489
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 58.079; sirius atomic difference: 4C, 10H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IG8
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IG8
SCANS=2659
ADDUCT=[M+H]+
EXACTMASS=492.382189067925
FORMULA=N/A
SPLASH=splash10-0a7v-4965500000-8e03fb2a32fd6e6c61ec
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
43.01862	170.6
43.05428	264.0
43.07206	17.1
44.04921	100.0
44.29656	13.6
46.06553	473.1
46.30929	20.0
55.05487	856.5
55.08389	19.3
57.03443	347.5
57.06959	755.7
57.24822	38.4
57.36514	27.0
58.07321	162.1
61.04102	125.3
65.03896	126.2
67.05364	1380.7
67.09928	8.1
69.07004	1250.1
71.0481	64.7
71.08617	1128.0
73.02734	77.0
73.04758	201.1
74.09509	44.0
79.05292	477.8
79.08915	7.0
79.56879	14.3
81.07036	2998.4
83.04878	206.8
83.08541	1268.8
83.11903	26.0
83.75662	24.3
84.08852	120.5
84.78703	26.5
85.02837	844.7
85.06427	243.1
85.10065	250.9
85.13481	6.0
89.05883	106.5
91.0526	369.6
91.28758	16.9
93.06967	685.4
93.25477	21.3
93.45973	34.9
95.08593	3211.1
97.10045	1393.6
97.16864	79.2
98.54306	33.3
99.03964	125.2
99.08036	306.6
99.21054	56.4
101.05991	12.1
103.03719	293.3
104.10575	290.7
105.07054	410.8
105.46812	40.1
107.04565	86.3
107.08659	433.2
107.42711	47.1
107.96783	47.2
109.06463	382.8
109.10129	1694.7
109.22594	19.6
111.04313	492.9
111.07973	364.1
111.11443	549.6
113.05861	388.9
113.09561	101.6
114.06193	85.7
115.07472	37.0
115.11084	56.2
117.06684	78.0
119.08287	769.5
119.42644	25.0
120.0837	169.5
120.1153	14.0
120.87997	92.6
121.06454	366.5
121.10113	1353.4
121.54223	23.8
123.07838	286.5
123.11732	2226.4
123.20298	20.4
123.36134	36.1
125.09679	583.9
125.13333	144.2
125.19889	36.1
125.66246	48.5
126.09782	133.3
127.07414	513.3
127.10775	103.4
127.31674	17.2
128.07716	89.7
131.08337	510.0
131.11218	16.4
131.12749	10.1
133.06438	473.9
133.09993	886.2
133.43036	12.3
134.103	37.3
134.21205	24.2
135.08012	479.5
135.11609	1476.3
135.65381	26.1
137.05968	1151.0
137.09424	97.8
137.13097	568.4
137.61447	33.9
138.06223	253.8
138.13516	118.8
139.0752	525.6
139.11011	144.2
139.14714	32.0
139.22186	39.6
139.27084	30.6
141.06453	78.6
141.089	289.5
141.12697	682.3
142.13155	266.1
142.17192	26.8
142.21587	6.0
143.36427	12.6
145.1022	510.4
145.38547	15.8
145.48999	37.5
147.0789	238.4
147.11714	932.6
147.16423	11.0
148.12384	46.7
149.09499	510.2
149.13123	890.6
150.13513	264.9
151.10919	146.4
151.1474	410.6
151.18636	16.2
151.2249	37.1
152.15677	64.5
153.08864	384.0
153.12602	303.1
153.15471	80.4
153.52159	47.3
155.08435	99.3
157.09886	262.4
158.08835	85.0
158.58733	21.3
159.11504	519.0
159.25739	14.0
161.09708	67.0
161.13153	794.5
161.83861	22.2
163.11147	370.3
163.14925	475.3
163.6362	58.0
165.0495	48.2
165.12669	320.4
165.15915	175.8
165.23479	13.6
165.50284	28.9
165.81081	63.8
166.12509	35.3
166.16483	123.4
166.96724	103.0
167.06296	84.2
167.10774	358.2
167.13388	107.4
169.10094	74.2
169.12059	108.8
169.1626	70.0
169.76921	21.0
171.07652	77.1
171.1116	310.0
171.12965	114.0
171.40457	17.6
173.01978	10.0
173.0965	132.9
173.13164	503.6
173.18434	19.8
173.26691	20.3
175.07323	149.7
175.11182	151.0
175.14873	627.2
175.41582	21.0
177.09251	81.0
177.12756	373.8
177.16232	313.6
177.2213	14.0
177.80049	7.0
179.08253	50.2
179.10396	284.9
179.14262	485.6
179.17723	92.2
179.60014	62.4
180.14238	86.6
181.09973	127.6
181.11855	179.8
183.11458	198.6
183.15007	13.1
184.07236	154.8
185.2598	10.0
186.13834	54.0
187.00401	67.0
187.10597	52.0
187.14859	417.0
189.12872	247.2
189.16402	1213.1
189.29001	5.0
190.35892	25.4
191.06468	18.1
191.14174	59.1
191.17639	431.1
191.68501	33.0
191.75243	25.1
193.1145	131.2
193.15768	193.2
193.19505	420.5
194.07083	10.2
195.13603	1028.6
195.17357	315.1
195.20229	37.7
195.8188	31.9
196.66971	10.6
197.14813	131.8
199.14659	581.5
199.20862	11.4
200.15443	32.3
201.12419	181.0
201.16551	171.9
202.12819	104.8
202.17136	18.2
203.10263	45.1
203.14185	302.4
203.17691	314.0
203.64349	11.8
203.70213	42.3
203.83119	27.3
205.12193	214.9
205.15683	243.9
205.19373	307.1
205.69229	40.1
205.74054	61.3
207.10153	97.0
207.1312	28.1
207.16962	165.3
208.13866	86.3
208.21452	126.9
209.10281	139.1
209.12723	76.3
209.15515	462.5
210.11206	152.8
210.18535	44.0
211.07484	39.7
211.12743	105.9
211.96945	105.6
212.14606	55.0
212.29803	9.1
213.12723	49.1
213.16322	243.2
215.14336	301.4
215.17592	261.2
217.15939	30.1
217.19446	549.5
218.1584	126.1
219.13655	262.9
219.17409	226.0
219.21036	241.2
219.60579	31.1
219.66228	41.7
220.17175	123.9
221.12729	90.4
221.15114	234.1
221.18521	136.5
221.21982	29.2
223.14174	117.9
223.17093	333.2
225.12836	136.0
225.16081	141.6
225.17577	47.1
227.18056	80.0
227.70796	11.0
227.74248	24.8
229.15926	49.2
229.19478	93.9
230.99127	59.4
231.13652	278.5
231.16956	270.4
231.21069	303.9
233.15331	241.0
233.18867	173.5
233.23532	34.1
234.18697	27.0
234.89055	23.3
235.16624	374.2
235.20509	313.1
235.23846	76.1
236.1669	80.4
237.1813	575.2
237.22253	64.2
237.34283	6.2
237.80917	6.2
238.17387	104.0
239.17664	228.2
241.15712	86.7
241.19345	331.3
241.25272	6.6
241.75613	35.0
243.14616	75.6
243.17157	467.4
245.15155	368.2
245.18748	509.9
245.22157	433.1
245.27153	10.0
247.20201	188.3
249.15129	63.2
249.18498	310.0
249.25972	18.7
249.31938	34.0
249.64757	22.3
250.1877	53.3
250.56187	66.0
251.1629	149.3
251.19907	345.6
251.23314	126.1
251.27956	7.4
252.07838	76.6
253.15021	35.7
253.19496	163.4
253.45482	21.1
254.20259	52.1
255.17143	45.3
255.19601	78.0
255.2146	31.6
255.66351	71.4
256.19391	63.6
256.34628	47.2
257.15756	257.9
257.18781	160.6
257.22559	208.4
257.66852	5.3
259.16391	225.2
259.19852	112.3
259.2467	71.0
260.0415	31.1
260.45602	14.5
261.18671	35.7
261.22168	464.3
261.27878	10.1
261.50262	30.5
263.16028	14.6
263.20001	444.7
263.23441	137.5
264.55048	23.8
265.04697	34.2
265.14062	19.0
265.19336	63.4
265.21487	331.0
265.30664	31.6
265.63635	61.0
266.20074	197.1
267.21011	186.5
268.34961	6.0
269.22299	400.7
269.46747	12.5
270.23291	120.2
271.16656	150.7
271.20035	162.2
271.24048	318.1
273.18451	69.1
273.2117	31.4
273.26169	61.1
275.16077	105.0
275.23709	221.4
275.26773	53.4
277.17267	197.7
277.21332	142.2
278.03445	17.7
279.16119	37.3
279.23199	1043.8
279.96222	65.5
281.18491	34.2
281.21368	153.4
281.66873	30.4
283.14871	48.5
283.24353	132.7
285.11908	58.0
285.1839	107.6
285.22369	104.2
285.24841	161.5
287.20071	262.3
287.23181	92.8
287.2536	52.3
289.21765	242.3
289.24902	276.2
289.2887	62.9
290.21545	64.3
291.20401	152.2
291.23291	489.8
291.63593	20.6
291.94852	18.5
292.23734	51.3
293.17505	172.4
293.20844	82.4
293.24701	1106.1
293.36191	13.4
293.39478	5.6
293.43958	19.4
293.54803	27.6
294.25293	220.0
294.32242	5.1
295.19409	33.0
295.24158	336.9
295.31082	16.5
297.2558	243.7
299.19574	87.6
299.23468	979.7
299.27377	160.8
300.14981	25.6
301.15201	95.5
301.22943	40.1
301.28586	114.7
301.4527	40.4
301.89059	13.8
302.2561	12.5
303.18317	24.1
303.23184	205.3
303.26755	83.0
303.30615	169.1
305.18292	15.1
305.24402	391.5
305.2749	144.1
306.10757	31.4
307.1355	294.2
307.19992	39.9
307.22745	40.4
307.26147	468.5
307.47986	11.1
307.90131	33.1
308.11273	42.1
308.26535	81.0
309.22601	370.2
309.32214	66.2
309.66498	8.0
311.23715	21.0
311.27786	35.3
312.24072	78.1
312.26788	28.1
313.24899	339.3
313.28766	181.9
314.25272	35.3
315.23328	469.5
315.28305	68.2
315.83948	20.1
316.23572	66.8
317.24585	2137.0
317.34305	5.0
317.42358	11.1
318.24197	148.3
319.22644	311.2
319.26004	420.2
319.29898	191.1
320.30228	25.8
320.49164	29.0
321.22763	83.5
321.27072	162.4
321.31564	45.7
321.44992	76.0
322.314	29.3
322.44339	35.4
323.24243	32.0
323.27103	254.5
325.0914	39.8
325.2442	51.5
325.28098	32.9
325.64206	41.0
327.22989	869.2
327.26801	300.7
327.30069	110.2
328.23352	194.3
328.27228	61.0
329.24747	297.2
329.27988	371.0
331.17276	14.7
331.2312	103.6
331.26328	311.3
331.3334	6.1
333.16849	14.9
333.2037	58.3
333.24377	178.1
333.27722	365.2
333.35577	14.0
334.28403	46.3
335.22708	112.9
335.2554	375.7
335.29562	167.2
336.15622	40.4
336.18079	12.0
336.26389	40.5
337.16611	135.8
337.24649	112.0
337.27759	69.6
338.15393	28.1
338.25616	34.4
339.1651	10.3
339.26962	228.4
339.34439	53.0
341.01135	16.3
341.24609	640.3
341.27814	379.3
342.245	141.4
342.29184	122.2
343.25845	320.8
343.29562	286.6
344.19025	24.3
344.25952	21.2
345.24115	887.4
345.27545	481.3
345.34058	11.1
346.241	174.1
346.28464	45.3
347.14648	5.1
347.25174	194.1
347.29077	123.6
347.85635	16.4
348.77472	19.0
349.23584	170.1
349.2977	9.0
351.24417	252.1
351.26974	236.2
352.24484	18.2
353.23944	223.4
353.31668	67.8
354.61954	14.0
355.26175	792.1
355.30225	269.3
355.62738	32.0
357.17014	38.0
357.27396	440.0
358.3457	77.5
358.43301	13.0
359.26682	63.9
359.29819	229.0
361.27176	199.0
361.30728	106.7
362.27567	112.7
363.25363	631.6
363.32217	205.7
363.70319	11.4
364.17157	207.3
364.25195	103.5
365.26526	212.8
365.57874	24.2
366.2977	111.5
369.2742	398.0
369.35657	9.0
371.09152	15.0
372.28543	70.1
373.30682	183.3
373.35117	168.0
374.26727	78.2
375.2883	260.9
375.49594	39.3
376.40277	46.7
377.26218	132.9
377.34366	124.7
377.61221	14.9
377.87521	10.5
378.26028	31.2
378.33469	14.0
379.27985	23.7
379.33255	96.9
381.26401	210.8
383.28894	76.7
387.29303	120.1
387.35019	40.0
389.8208	12.0
391.27975	56.9
391.35464	1883.9
391.46072	8.0
392.36267	36.3
392.6795	22.1
393.29996	48.0
393.34991	132.2
397.30536	37.9
397.34253	106.8
398.02579	147.3
398.3439	215.3
401.30814	231.0
401.32605	190.6
401.37164	63.1
403.18362	77.9
403.33075	123.3
404.33099	122.3
404.37384	14.8
405.29666	237.4
405.6351	69.2
405.69263	5.1
406.30386	135.4
408.25333	62.1
411.3447	131.1
413.05948	28.0
413.30106	11.7
413.33597	175.1
414.30487	150.1
415.2829	93.0
415.31021	129.0
415.35779	1195.0
415.4411	5.5
415.55743	15.1
416.12869	64.2
416.35413	219.5
416.65802	60.9
417.20435	18.0
417.29669	46.1
417.38196	6.0
419.22589	61.9
420.19037	26.7
420.23575	24.0
421.34662	718.6
422.34198	28.2
422.5014	17.7
422.5473	55.4
426.21677	29.2
427.97015	11.0
429.09195	43.2
429.37088	740.6
429.75977	5.2
429.8338	20.1
430.3287	87.1
430.37088	174.8
431.31564	19.1
431.379	162.1
433.35962	140.3
433.40347	129.8
434.13602	77.0
434.37601	109.2
438.67886	12.0
439.21707	54.4
439.26663	32.0
439.35712	3983.1
439.54358	28.1
439.73318	23.8
439.98843	24.3
440.1572	29.8
440.36267	187.3
440.70355	21.2
441.33197	67.5
447.38617	273.6
448.02762	41.3
448.37738	16.3
449.22906	53.6
450.20111	58.6
451.216	18.9
452.15833	13.2
452.21008	5.0
452.26987	93.0
456.43509	36.0
457.36655	3411.7
457.5202	36.1
457.60345	5.3
457.69897	9.1
457.9024	29.4
458.07764	19.0
458.1976	23.0
458.28403	52.6
458.3172	74.1
458.37085	569.7
458.44327	6.0
459.08755	9.9
460.17981	28.5
461.18695	53.0
461.29715	272.1
462.19492	607.2
462.29257	168.8
462.44293	28.1
462.92941	37.0
463.16113	20.2
474.38959	91.7
475.37585	3064.1
475.55429	35.1
475.60205	40.7
475.7514	38.0
475.78949	48.0
475.94882	51.2
475.98489	18.4
476.36853	174.0
476.48196	8.7
478.20282	138.5
487.5733	16.0
493.06363	23.0
493.11884	70.7
493.21863	222.1
493.29382	169.2
493.384	1812.8
493.55792	9.0
494.22195	820.4
494.38528	236.0
495.16629	24.9
495.35968	12.2
519.8028	18.9
574.73871	11.2
616.26874	33.3
633.02289	22.8
773.42273	30.2
779.40155	11.1
802.53033	18.1
809.505	97.8
860.47272	19.0
862.56519	39.2
867.36035	19.9
1068.65845	43.3
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IG9
PEPMASS=493.388783
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 58.0783; sirius atomic difference: 4C, 10H; buddy atomic difference: 4C, 10H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IG9
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IG9
SCANS=2660
ADDUCT=[M+H]+
EXACTMASS=492.381482501221
FORMULA=N/A
SPLASH=splash10-054o-2576900000-c11c556f10b37b5bfabd
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
38.96342	220.7
43.01751	156.0
43.05318	49.6
43.58879	26.2
51.02235	68.9
55.01751	129.8
55.05032	15.8
57.0704	247.8
67.05449	389.2
68.05808	88.6
69.06889	227.4
71.04773	132.2
71.08519	781.9
81.06945	419.6
82.07143	8.9
83.08553	557.0
83.75249	61.3
83.98532	18.0
85.06464	116.1
85.10107	155.8
89.05746	76.6
91.0563	16.6
93.07013	421.2
94.07536	78.5
95.08324	101.2
96.08936	279.3
97.06127	106.1
97.0975	88.0
98.0994	40.3
99.08144	649.6
99.12665	12.2
101.05846	47.0
104.1061	245.4
105.06805	54.6
107.0842	303.4
107.13554	10.0
107.61841	13.1
109.06575	56.4
109.10175	876.2
111.08043	390.3
111.11654	412.9
111.24649	25.2
113.09547	61.0
117.06807	284.7
117.62173	85.4
119.08549	186.1
121.06033	77.9
121.15376	37.3
121.73315	15.2
122.98788	59.2
123.09818	136.1
123.11208	113.5
125.09647	507.4
127.11083	217.7
127.15604	11.1
128.11482	30.0
130.99812	68.5
131.02823	6.1
131.04366	34.9
131.08571	199.4
133.06331	114.2
133.10051	301.4
133.17473	55.9
133.24681	26.1
135.0789	300.8
135.11372	299.1
136.08846	136.7
137.05786	257.4
137.09521	180.6
137.13231	271.4
137.20171	22.1
138.13358	66.9
139.07547	71.1
139.11052	44.0
139.35698	47.6
141.12935	181.9
141.37141	23.2
143.08434	105.0
143.10635	112.0
147.07599	113.9
147.11577	280.4
147.15611	6.0
147.48532	5.1
147.54108	18.2
148.12151	68.4
149.13037	618.5
149.45755	28.3
151.01772	42.4
151.06683	121.5
153.08917	60.6
155.08151	135.0
155.10551	95.0
155.1418	305.1
155.18796	11.2
159.11597	63.5
161.13406	179.3
163.11028	63.5
163.14992	75.7
165.0903	133.0
165.13048	37.7
167.03929	22.7
171.08723	199.1
171.1107	187.0
173.13144	368.6
175.11517	223.5
175.14896	150.6
175.33334	23.1
176.11525	80.9
177.15721	84.0
177.42256	42.6
179.14214	216.8
179.19473	7.0
180.14542	21.8
181.08641	54.9
181.11778	44.0
181.15965	89.2
183.13599	33.4
184.07347	381.6
185.12695	73.3
189.08913	8.3
189.12761	181.3
189.16226	239.2
189.1917	11.3
191.10712	144.0
191.1418	78.1
192.18245	118.2
193.12257	215.4
193.15317	31.2
193.3593	40.7
195.13901	102.1
199.02463	42.8
199.14424	325.4
199.70776	31.1
201.12663	160.8
203.14059	252.8
203.17728	226.1
204.14635	25.2
204.18465	210.1
204.24902	7.0
205.12538	113.5
205.1593	262.4
205.19196	33.8
207.06448	60.6
207.13782	94.7
207.17302	142.2
209.19041	45.6
211.14511	58.6
211.29147	11.1
212.09303	62.0
214.09479	26.2
215.14023	130.1
215.17877	135.4
216.12962	107.3
216.1841	129.1
217.12378	114.1
217.15742	36.2
217.19197	86.6
217.94368	12.7
219.13403	103.6
219.1777	142.6
219.21054	118.7
221.15289	835.1
221.21109	9.2
222.58086	35.8
223.06731	75.0
223.14525	96.0
223.17149	184.2
223.20264	224.4
223.26352	6.4
225.15598	31.1
227.1777	40.5
229.15799	26.3
231.17427	414.7
231.23616	9.0
231.3465	7.8
232.1174	45.2
233.14781	155.5
233.19266	52.3
233.22485	325.3
234.12057	116.1
235.16748	116.2
235.20311	60.2
235.24104	78.4
237.04329	55.0
237.07309	98.8
237.14255	184.2
237.18677	327.6
239.17993	16.1
239.32437	21.4
240.1216	116.1
241.19421	100.4
241.53	48.9
243.05209	187.6
243.17645	155.8
243.20836	100.4
245.15222	91.9
245.18842	368.9
246.21643	22.5
247.16919	360.8
247.20396	107.9
247.24316	224.7
249.14787	204.4
249.18042	183.7
249.22325	310.2
250.94617	90.0
251.07724	21.9
251.20357	195.9
251.23503	67.7
253.13431	69.1
254.09471	58.7
254.13986	33.2
255.20305	52.0
257.14935	119.6
257.18475	104.5
257.22287	29.0
257.4014	16.4
259.20703	28.1
260.03024	25.5
260.08514	102.6
261.11029	75.9
261.13947	160.1
261.43414	10.1
262.18427	183.0
262.22937	16.0
263.19781	465.0
265.20908	138.2
266.20142	76.3
267.19177	212.6
267.20877	312.6
267.53067	11.1
268.17908	56.2
269.18884	128.2
270.10547	73.1
270.22787	27.0
271.16806	118.1
271.19559	46.4
272.17502	10.0
273.1882	49.4
273.25299	338.0
273.32364	8.1
277.07922	17.2
277.21436	349.8
278.09821	89.5
278.18631	95.4
279.15552	145.0
279.23077	60.4
279.37619	41.1
281.22607	277.2
282.22003	46.2
283.16388	148.3
283.20828	207.2
283.24496	187.1
285.20731	42.9
285.26233	102.2
285.44821	80.0
285.53683	21.1
285.66742	162.1
285.70935	22.0
287.19058	53.4
287.23282	111.1
287.27753	96.5
289.18417	69.5
289.24179	114.6
290.22452	25.9
291.44281	19.3
291.81705	17.7
293.22632	40.8
293.25095	37.9
295.23157	72.8
297.21881	227.3
297.23904	161.7
299.19366	11.2
299.23715	797.7
299.31998	22.0
301.21777	397.5
301.24594	188.4
301.28668	71.8
303.20193	104.0
303.2359	126.5
303.26678	67.4
305.25113	202.3
305.58551	33.1
307.25827	54.0
309.22421	71.5
309.25821	230.6
310.25894	13.0
311.22968	148.2
311.2684	171.3
311.33286	82.1
313.21136	110.4
313.25467	260.4
313.28687	310.3
313.36066	6.0
314.21417	100.5
315.22925	578.3
315.26428	238.3
317.24667	650.3
317.28467	174.6
318.2449	195.7
319.21765	15.0
319.26276	476.9
320.23022	47.2
320.38058	14.2
321.23404	152.0
321.25552	146.5
322.13181	49.1
323.27527	44.2
325.25211	124.1
325.28448	64.6
325.47995	59.3
326.21439	16.1
327.22977	194.2
327.27496	98.7
329.25012	432.5
329.28751	146.0
330.9231	10.0
331.21979	58.6
331.26257	306.7
331.28833	129.3
331.9614	14.1
333.26456	170.9
333.83875	60.2
333.88425	17.0
334.27942	122.8
335.29303	86.8
336.09576	10.6
337.24985	52.2
337.34442	79.9
339.25677	116.2
340.26361	100.6
340.30219	13.4
341.24146	284.0
341.27979	157.7
341.617	13.1
342.25134	160.1
342.28308	86.6
343.26038	831.5
344.26666	75.4
345.21298	10.0
345.23291	55.2
345.27811	614.3
345.39978	46.7
346.27722	54.0
347.25623	136.4
347.2883	157.6
349.23694	75.0
349.27112	95.9
349.30353	75.7
350.25812	19.0
351.25577	87.9
353.27866	104.4
355.29819	142.0
356.26147	18.4
357.25003	37.8
359.25412	118.2
359.29153	400.7
360.78836	55.1
361.26855	361.0
361.30719	88.1
361.68729	19.1
363.17703	41.1
363.24921	86.1
363.30069	135.4
363.36588	6.4
363.86978	15.9
364.01242	18.3
364.1651	216.0
364.18973	106.2
364.29114	7.0
365.12701	18.6
365.26804	352.7
367.25964	52.4
368.21637	67.7
369.21268	37.1
369.27097	179.2
369.34875	207.8
371.27597	23.0
373.3049	270.3
374.28458	71.1
375.2926	176.6
376.33737	111.3
377.26236	51.9
377.29669	150.7
377.33301	41.1
379.28452	40.4
379.3313	74.2
379.75769	13.1
383.28302	28.4
386.27182	68.0
387.27017	19.1
391.327	126.9
392.29694	25.1
393.35098	72.5
395.32855	132.6
397.34692	201.0
397.42331	5.2
401.33957	23.4
403.32547	176.7
405.1557	77.5
405.29172	66.9
409.16156	43.4
411.26266	91.2
411.36047	135.0
412.37381	67.0
413.33914	58.1
414.31976	37.5
414.34808	24.2
415.35822	304.0
416.36102	56.3
417.33752	71.4
417.37585	61.0
418.37854	14.0
421.34531	606.8
422.349	242.5
426.33636	13.5
429.08685	94.8
429.37128	1415.3
429.59177	9.1
430.09241	63.1
430.36658	100.1
431.31635	46.7
431.33948	79.4
431.38138	36.0
432.38696	77.8
433.36798	328.7
433.46255	15.6
433.8259	21.0
434.23163	33.0
434.36569	16.8
435.27942	185.3
435.8205	54.0
439.35724	2329.2
439.67136	10.9
439.70544	9.1
439.90964	51.0
440.03729	6.6
440.3587	187.3
440.40613	26.3
440.50793	11.0
440.63806	20.2
440.77847	32.5
442.61288	35.6
443.32303	33.1
443.37433	67.6
445.33902	45.5
447.24786	72.7
447.3497	144.6
447.38361	214.2
449.88391	31.1
455.3403	70.0
456.13974	73.0
457.32718	194.8
457.36584	3322.0
457.51453	8.0
457.54428	18.0
457.72293	30.9
457.8584	24.9
457.95352	21.2
458.36789	144.5
458.54904	16.1
459.34625	83.1
461.32974	139.3
462.19614	161.0
462.3125	26.3
475.28436	49.0
475.37799	2428.7
475.49564	7.2
475.76834	33.1
475.82889	43.1
475.99661	20.2
476.31448	19.0
476.38013	170.8
476.4812	26.0
478.18448	114.2
478.32025	16.3
490.03714	17.1
493.20386	72.1
493.28329	171.9
493.38297	4590.7
493.50974	40.6
493.55191	17.2
493.69171	29.6
493.9234	36.5
494.22894	100.4
494.25919	31.1
494.34103	376.0
494.37314	256.8
494.40274	166.0
506.35818	10.1
632.24982	27.6
838.11969	10.0
1120.82104	28.3
1149.45691	58.9
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IGA
PEPMASS=493.388783
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 58.0783; sirius atomic difference: 4C, 11H, -2O, 1P; buddy atomic difference: 4C, 10H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IGA
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IGA
SCANS=2661
ADDUCT=[M+H]+
EXACTMASS=492.381482501221
FORMULA=N/A
SPLASH=splash10-0574-4977700000-f0f2c0575e36c22364dc
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
38.96357	110.4
43.01816	523.8
43.05437	236.1
46.61053	12.0
52.66179	32.2
55.01936	73.0
55.0541	623.5
57.06959	1063.8
67.05373	531.2
69.03048	112.0
69.04768	12.0
69.06932	1158.7
70.18498	6.1
71.04905	345.2
71.08643	486.8
71.11753	9.1
79.05518	172.0
79.07664	14.2
81.03641	49.2
81.07013	1500.5
83.04897	130.5
83.08544	690.9
83.12924	8.2
85.02962	107.8
85.06322	91.5
85.1013	283.1
85.36954	10.3
87.04494	205.7
89.05914	57.5
91.05426	435.7
92.05648	43.9
93.06966	404.9
93.19802	10.0
94.07135	125.9
94.09052	17.4
95.08546	1990.2
95.12146	31.1
97.0658	746.1
97.10097	1176.5
97.14465	15.1
98.62275	19.2
99.04533	241.4
99.08134	167.2
99.17262	5.0
101.02055	168.1
102.06433	36.1
104.10522	69.0
105.06824	619.9
106.50673	20.3
107.08357	736.0
107.12491	9.1
109.10133	1111.2
111.00784	32.2
111.08062	212.6
111.11462	526.1
113.061	28.1
113.09711	275.2
113.131	7.0
115.07714	422.7
115.12627	11.1
117.77943	13.4
119.08357	176.3
119.12601	6.4
119.36604	14.0
121.0647	246.8
121.10155	489.3
123.11649	1336.6
123.16412	25.3
123.25961	29.4
124.08164	150.4
124.11877	148.4
125.05989	644.0
125.09474	85.2
125.13376	85.3
127.03925	635.0
127.07581	162.3
127.10728	63.6
129.07072	214.4
131.08513	138.4
133.06471	144.4
133.10147	793.1
133.25499	16.0
133.28889	34.5
133.58891	19.1
134.10562	31.2
135.08192	185.2
135.11615	425.5
137.05826	15.0
137.09436	605.8
137.13199	910.2
137.17737	22.1
137.27515	23.0
137.32404	21.3
138.13657	48.1
139.07289	55.5
139.11104	155.2
141.1265	473.3
143.06958	188.3
143.1395	37.8
145.1024	222.7
146.10373	73.0
147.07693	18.2
147.11696	526.2
148.06041	36.8
149.09506	331.0
149.13309	1166.2
149.17516	42.0
151.07472	184.3
151.09924	55.5
151.15022	218.5
152.07722	81.2
153.09102	76.2
153.12886	61.3
153.16132	164.8
153.20755	7.1
155.08427	83.6
155.10371	134.1
157.09912	260.9
157.1243	118.6
157.28011	65.1
158.9734	125.1
159.08218	257.5
159.11653	109.4
159.13972	21.1
159.7139	15.6
161.09753	158.0
161.13095	866.4
161.18233	11.4
161.2168	24.0
163.10422	95.7
163.14728	602.7
163.1927	17.2
165.12851	161.5
165.16713	160.9
166.12834	54.0
167.10712	173.0
167.14258	92.7
169.09607	104.1
169.11763	59.5
171.00899	38.2
171.09563	131.0
171.11736	69.6
173.02036	19.1
173.10381	55.1
173.13013	659.5
173.1759	8.1
174.1355	64.8
175.14551	213.0
175.29663	48.9
177.09227	12.4
177.12866	520.8
177.16269	434.2
177.21266	10.1
177.6434	25.0
178.17101	90.0
179.1076	187.1
179.14713	177.8
181.12206	564.9
181.18811	6.1
182.15686	94.4
184.07314	967.3
184.4146	19.9
185.07524	27.4
185.12729	15.2
185.15094	36.0
185.98944	23.3
187.00121	73.6
187.14771	257.0
187.18649	9.0
188.1487	256.8
188.20055	12.3
189.09306	150.5
189.12897	45.1
189.16069	550.4
189.39119	17.7
190.16808	107.6
191.1371	32.5
191.17747	453.5
193.12044	48.8
193.15633	71.3
193.19243	64.1
195.1377	203.2
195.17413	103.1
196.01895	22.0
197.09726	70.3
197.13503	137.2
197.92641	47.3
201.16124	248.3
202.12834	85.6
203.10263	47.3
203.13776	71.9
203.17928	287.1
203.47792	42.9
205.15993	96.1
205.19586	246.5
205.57112	12.4
207.13512	187.4
207.17198	280.4
208.11588	218.6
208.17915	6.1
209.10321	238.4
209.12982	156.0
209.15337	338.2
209.18556	52.1
210.11537	77.0
210.15648	125.4
211.14584	15.3
213.14104	141.7
213.15944	147.7
214.13098	190.0
215.14558	51.1
215.17831	480.1
215.22202	23.1
215.47221	53.6
217.12148	52.5
217.16029	185.0
217.19354	288.8
217.23746	8.2
217.84216	12.0
218.21846	8.7
218.4873	18.5
219.13713	301.5
219.17177	394.0
221.11458	181.6
221.15585	341.3
221.18082	117.0
221.2251	90.9
221.5016	24.0
221.64154	26.1
221.67953	49.3
221.94174	22.4
222.22235	159.1
222.98853	16.6
223.13863	102.0
223.16898	246.9
224.11099	74.5
224.1553	32.2
225.15698	250.2
226.16805	127.2
227.17844	256.7
229.15608	265.0
229.19243	319.5
231.13478	95.4
231.17413	222.4
231.1963	108.0
233.14769	81.2
233.2254	27.2
234.15233	14.3
235.14513	128.1
235.16948	251.6
235.20543	134.2
235.39728	26.3
235.46153	20.9
236.17043	54.3
236.21513	62.6
236.24142	117.1
237.14839	195.4
237.18478	295.0
238.19083	110.5
238.41652	51.0
239.06729	19.1
239.14076	173.4
239.18056	103.1
241.13184	150.3
241.3763	19.7
242.15802	167.0
243.13896	344.3
243.17656	124.9
243.21268	112.8
245.15367	270.1
245.1859	165.9
245.2299	97.1
248.1754	127.3
249.17406	176.8
249.22293	105.6
249.53429	12.0
249.71555	68.0
251.20085	666.6
252.27194	18.1
253.18114	266.4
255.16916	77.0
257.15277	131.9
257.18573	170.5
257.22388	253.1
257.28012	10.1
257.30594	8.1
257.6246	35.0
257.85358	47.1
258.15512	38.3
258.54742	16.8
259.16843	194.0
259.22891	14.2
261.14764	79.4
261.22052	33.0
261.25717	93.8
263.19815	166.5
263.23203	100.4
265.21552	1107.7
265.24951	229.1
265.58322	9.1
265.63629	14.3
265.71362	87.0
265.75336	36.1
266.21643	57.3
268.64487	271.8
268.73218	10.0
269.18283	208.2
269.44525	16.4
271.10428	181.5
271.20764	36.6
271.24023	14.2
272.16925	12.0
272.2435	53.6
273.18399	182.7
273.21909	48.9
275.57056	62.1
277.07108	68.8
277.1438	104.1
277.17691	85.8
277.21555	442.7
279.0994	114.9
279.23093	1003.5
279.35239	29.1
279.90549	41.2
280.10165	145.7
280.23108	298.2
281.18253	40.0
281.22662	441.7
283.20813	13.2
283.24393	70.4
284.24304	108.8
285.22531	211.0
285.25	129.3
286.22717	187.1
287.23886	125.1
289.18127	58.4
289.20312	28.0
289.25769	76.9
290.21164	257.2
291.18158	21.1
291.21777	148.2
292.31015	8.1
293.16992	5.5
293.24603	360.9
295.24438	114.6
297.19159	49.3
297.22379	257.5
297.25638	184.6
297.29581	11.0
298.21875	77.6
299.13403	85.5
299.19766	132.6
299.23965	425.1
299.2699	231.3
299.33194	19.0
300.14575	99.2
300.20541	37.2
300.27356	124.7
301.15155	180.2
301.19983	86.0
301.22049	93.9
301.25504	75.4
301.28769	116.3
303.23154	525.3
303.30417	41.7
303.41855	26.1
303.57047	11.0
305.24506	34.4
305.28757	47.0
306.12793	221.0
306.18964	9.3
306.66843	29.0
307.11588	35.6
307.26083	414.5
308.24722	59.2
309.22662	130.0
309.25677	130.1
310.15616	29.6
311.26144	199.0
313.14859	49.5
313.25006	56.0
313.28931	18.4
314.24368	32.8
314.62341	32.0
315.23752	207.3
315.29962	131.6
316.22986	38.3
316.35968	13.0
317.2157	29.3
317.24515	581.3
317.28046	193.7
318.24902	30.0
319.19427	411.9
319.2294	92.2
319.26465	229.4
319.30127	150.7
320.10959	46.7
320.20276	85.2
320.22632	39.3
320.32297	49.8
321.27014	247.1
321.33438	205.1
322.24701	105.4
323.22809	136.7
323.25012	107.0
323.31265	5.0
325.16617	9.0
325.24786	44.2
325.27176	122.9
325.84692	26.9
327.22958	460.8
327.26468	284.3
328.2348	117.0
328.30872	6.0
329.22211	56.6
329.24796	91.5
329.27997	67.0
329.29968	19.0
330.25024	62.6
330.29025	67.1
331.22729	301.0
331.26849	467.3
332.25916	37.0
333.24136	231.8
333.94739	21.1
334.42395	51.1
335.21378	113.0
335.27698	396.0
335.29214	374.6
337.04941	34.1
337.25757	145.9
337.31732	6.0
339.26859	34.0
339.31165	153.0
341.24237	168.0
341.2858	606.4
342.28226	100.5
343.26138	752.4
343.29773	259.9
344.16376	58.8
344.25824	48.7
345.24182	218.9
345.2735	486.9
345.30908	239.8
345.37323	15.2
345.61807	17.9
346.27969	20.0
347.26035	181.1
347.29037	352.6
348.25223	136.6
349.23318	92.6
349.31171	348.6
349.34531	106.2
351.24997	215.1
351.8869	27.0
352.1778	50.8
352.20041	68.6
355.26047	249.1
355.30914	105.2
357.20401	148.0
357.27917	462.5
357.97443	47.1
358.27911	60.4
359.29379	637.2
360.16586	73.0
360.29565	266.5
361.28021	84.2
362.15515	82.5
362.2363	33.9
362.30801	75.7
362.69971	23.4
363.17017	54.5
363.24844	241.5
363.32236	95.0
364.14493	36.0
364.17599	90.9
365.27527	353.0
369.27792	92.5
370.2876	91.6
370.3226	8.3
371.25342	72.5
371.28909	158.0
371.32864	85.9
373.31299	33.4
373.35004	65.2
375.2869	92.2
375.63489	34.4
375.918	36.3
377.26102	21.7
377.30032	5.1
377.33044	85.5
379.29391	315.2
379.33899	178.8
381.25845	103.2
382.58878	64.2
385.30066	17.2
387.27911	41.0
387.35806	16.0
388.51559	19.1
389.33749	24.5
391.1937	55.6
391.28055	126.7
391.35538	1108.2
393.29565	333.3
393.34985	177.6
394.32233	28.0
396.1279	97.3
397.29306	171.4
397.3327	128.3
397.81769	31.4
398.35159	10.1
401.37338	12.0
402.16531	37.3
402.58572	25.0
403.33743	309.0
403.39255	9.0
405.16046	42.0
405.36145	100.9
411.35959	387.2
411.63049	19.2
411.78998	47.1
411.9458	93.6
413.33398	191.0
414.37292	59.8
415.21893	27.4
415.35947	786.4
416.2182	7.1
416.24707	44.0
416.35599	117.8
417.20462	117.7
418.30075	58.7
420.18497	178.1
420.30267	255.0
420.37961	21.0
421.3432	331.0
421.7388	6.6
421.83521	18.0
422.3425	31.9
424.09521	19.1
429.37299	1346.4
429.82898	47.0
430.37024	18.0
430.48001	60.6
430.54343	35.0
430.68051	13.0
431.30862	24.1
431.38931	132.5
431.65533	19.2
433.3656	157.8
434.20218	100.0
435.24078	58.0
437.15698	43.2
437.33911	156.6
439.17303	19.7
439.35788	2238.9
439.43567	29.0
439.83786	70.2
439.96036	19.0
440.10626	15.0
440.13342	24.0
440.24234	5.1
440.36288	349.1
440.45581	16.2
443.34598	280.1
445.33084	30.7
447.38589	313.5
447.44409	9.3
447.70413	29.6
449.35275	117.5
450.17929	22.6
451.18716	17.8
453.25381	96.4
453.29147	43.1
456.23569	54.0
457.06851	41.0
457.36627	2267.1
457.47723	6.0
457.5365	8.1
457.82291	10.8
457.87128	16.3
457.96323	52.4
458.37091	473.0
458.504	41.2
459.11807	32.3
461.37213	149.7
462.20157	934.4
462.28159	30.1
462.35678	21.8
464.16727	12.9
466.23386	213.5
475.37787	2728.5
475.53305	26.1
475.55856	77.2
475.66159	39.0
475.76401	24.2
475.81534	19.5
475.90436	39.0
476.17749	23.6
476.28375	7.1
476.38031	309.3
476.52664	38.6
476.98221	25.0
477.14328	6.4
478.18594	100.8
479.20401	89.1
493.2189	648.9
493.2775	130.8
493.37463	1463.5
493.53058	38.1
493.60666	42.1
493.79156	27.4
494.03723	32.2
494.22809	1338.0
494.3063	110.9
494.36865	191.8
494.44418	21.0
494.64243	26.1
495.42667	33.4
495.79446	16.0
519.34277	13.1
556.28271	25.0
603.40784	26.0
640.16284	35.2
842.02863	42.6
848.74304	25.2
862.51642	12.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IGB
PEPMASS=493.38887
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 58.0784; sirius atomic difference: 4C, 10H; buddy atomic difference: 4C, 10H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IGB
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IGB
SCANS=2662
ADDUCT=[M+H]+
EXACTMASS=492.381570239258
FORMULA=N/A
SPLASH=splash10-067j-2555900000-51c648cb1869e6b226f6
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
43.05406	201.4
43.07735	13.4
46.06552	1900.7
46.09452	26.0
46.27877	9.0
47.07003	91.7
55.05453	721.0
57.06937	346.4
60.08225	112.6
67.05219	57.4
67.83298	57.9
69.06971	532.3
69.11426	5.0
71.04819	185.2
71.08344	125.9
73.02803	87.4
73.05267	5.6
80.17075	40.0
81.07035	532.7
83.0863	576.4
85.02838	161.6
85.06162	9.1
85.10023	322.2
85.14174	22.0
86.09479	94.1
92.06381	79.5
93.07082	115.1
95.05045	111.5
95.08557	902.2
97.06409	67.0
97.10069	368.0
97.14351	5.1
99.04227	184.4
100.12055	5.0
100.43109	21.1
104.10696	101.0
105.06823	554.6
107.04694	185.6
107.08582	229.2
109.06321	21.9
109.10147	976.9
109.13814	26.4
109.15029	17.0
109.21206	21.2
111.08012	189.1
111.11497	60.9
111.80078	47.6
113.09486	66.0
116.10625	37.6
117.07076	172.4
117.95864	45.1
119.08421	392.4
119.14606	16.4
121.06227	97.8
121.10194	285.0
123.08025	16.1
123.11561	142.4
123.29833	26.9
123.32729	22.1
124.98977	35.5
125.05973	38.3
125.07893	6.1
127.11018	96.2
127.97417	111.5
131.09349	7.1
132.08797	98.3
133.10239	299.7
133.13237	24.7
133.14816	8.4
135.11574	405.1
135.5291	38.3
136.08371	186.4
136.13705	6.0
137.05644	44.9
137.09659	379.0
137.13344	159.4
139.07245	179.7
139.10783	61.0
139.14882	60.4
140.02724	27.4
141.12799	70.1
145.09839	105.9
145.65915	23.6
147.04283	106.0
147.11472	457.3
149.09964	121.0
149.13304	248.2
149.29904	24.1
149.36491	8.6
151.00352	108.0
151.02922	5.1
151.07417	271.6
151.11108	354.0
151.14594	394.4
153.12437	59.8
155.10442	191.8
157.10359	170.3
159.1132	128.9
159.16191	5.2
161.09683	137.8
161.13197	455.8
163.14407	58.4
163.17134	12.9
165.07109	78.6
168.17406	101.5
169.09904	268.6
169.11902	361.0
169.15475	17.1
170.10838	49.7
171.07323	15.2
171.42052	10.9
171.56035	15.6
172.98833	46.6
173.08992	30.6
173.132	126.6
175.10945	51.4
175.14767	596.4
176.19618	17.0
177.12595	68.8
177.16278	205.7
177.5807	8.7
179.10396	74.9
179.1815	54.9
179.56808	23.6
180.35938	15.2
181.11845	31.1
183.11797	194.1
184.07443	331.0
184.41412	10.1
185.01117	55.8
185.12457	181.7
187.1113	27.4
187.14534	218.5
188.14619	52.6
189.12859	19.3
189.16151	600.6
189.22113	8.7
189.38591	19.0
191.14374	246.2
193.05122	43.5
193.12001	173.6
193.15453	312.8
193.18889	42.5
194.08191	75.8
195.13597	72.6
197.15096	215.0
197.76241	10.7
198.26576	38.4
199.02048	30.0
199.03519	9.0
199.15062	158.0
201.16368	522.5
202.16472	60.5
203.1393	71.3
203.17722	50.4
203.62405	26.2
205.12045	19.0
205.1918	98.9
207.10303	69.1
207.13185	37.3
207.17352	51.2
207.20723	120.5
207.24306	11.3
207.94653	62.2
209.00787	149.3
209.1044	45.8
209.15465	201.0
209.19067	200.2
211.13052	161.0
211.14627	205.5
211.27086	32.6
212.13402	123.7
213.1656	91.0
214.12848	52.7
215.03113	97.7
215.17274	61.7
217.16035	80.5
217.19327	470.9
218.19739	21.9
219.13837	124.0
219.29793	7.0
220.21039	35.2
221.07886	45.4
221.15395	377.0
221.18741	168.1
221.22818	6.0
222.22299	133.4
223.14894	106.0
223.16675	453.1
227.1754	114.0
227.57484	20.0
228.20016	70.0
229.15526	104.3
229.19034	161.6
231.16917	135.1
231.20213	41.1
233.14871	241.8
233.18549	344.5
233.68323	36.0
235.10454	19.4
235.14694	23.6
235.16855	75.3
235.21111	17.0
235.23811	42.9
236.24655	85.3
237.18279	324.1
237.97372	64.7
239.11104	41.6
239.18169	58.8
241.16637	110.8
241.19568	36.0
243.16971	101.9
243.3609	23.1
245.22301	370.4
245.54654	22.4
247.23926	53.7
248.04684	26.0
248.15605	43.4
249.18381	250.7
249.26053	127.2
249.32104	6.0
251.07396	103.7
251.08694	68.0
251.20311	136.1
251.23	84.0
253.04732	16.9
253.15747	7.1
253.19351	132.8
255.20741	231.9
255.2644	9.1
256.07645	31.6
257.02527	16.5
257.15689	87.0
257.22833	70.5
259.2001	181.3
259.23596	62.5
259.27231	6.1
261.18225	47.7
261.21753	190.3
261.25293	257.7
261.31125	10.1
263.16464	69.5
263.19336	73.6
263.27231	32.0
263.63269	26.0
263.73569	13.3
264.20218	113.1
265.21921	457.6
265.84436	21.1
266.10593	11.0
266.14917	77.6
267.20886	116.7
269.0697	41.0
269.21802	40.3
271.16345	55.8
271.21292	389.5
271.2468	115.4
271.27466	20.6
272.7959	106.0
273.22244	321.3
273.25177	224.9
273.30173	15.1
274.23059	74.9
275.07062	130.3
275.19879	157.1
275.23679	66.0
277.19611	23.2
277.25122	176.3
279.08679	15.0
279.2291	328.0
280.23767	178.7
280.74536	26.3
281.21552	128.4
283.24475	118.3
284.20459	11.3
285.51978	21.0
287.20377	141.5
287.2352	324.8
287.27487	250.0
288.23505	48.0
288.27863	74.6
289.25784	35.1
289.28125	97.1
290.02219	54.7
291.19165	137.4
291.22983	614.0
291.26846	162.5
292.23798	40.8
292.39462	19.1
293.25284	113.1
293.28726	12.0
294.24683	45.1
295.19745	62.3
296.94836	30.2
297.21912	23.3
298.96658	23.9
299.19537	36.1
299.23547	191.7
299.27106	193.2
300.95422	101.0
301.21997	49.2
301.24985	110.3
301.29691	28.5
302.24628	24.6
303.23062	341.8
303.2619	75.0
303.65256	114.9
305.25137	440.6
305.3927	47.3
306.25525	100.4
307.10117	64.2
307.21173	54.0
307.26132	346.0
307.92331	94.6
307.96063	15.0
309.25095	286.3
309.33066	7.0
311.27255	20.3
312.74805	37.6
313.21246	167.1
313.2583	169.1
313.28314	98.0
315.02634	44.5
315.1947	64.3
315.22757	394.3
315.27295	40.6
316.23038	185.9
316.28152	18.3
317.21622	53.3
317.24823	230.7
317.28088	230.4
317.33289	17.1
317.65512	9.0
317.76358	34.2
318.24622	116.3
319.09268	188.4
319.15204	13.2
319.26535	126.6
320.14966	9.3
321.20312	125.7
321.27106	276.3
321.43555	67.9
322.1319	31.6
322.15833	51.0
322.33932	39.5
322.38934	55.1
323.12909	144.8
323.23166	49.4
323.3194	40.6
323.67532	32.5
324.00494	43.2
324.35379	35.1
325.26154	19.0
327.23016	433.3
327.26581	259.3
327.30267	275.1
327.36765	16.0
327.46616	40.1
328.16098	121.8
328.26538	128.3
329.24777	177.8
329.28244	201.1
331.16479	70.0
331.26028	74.1
331.29782	5.2
331.41171	29.1
332.07681	33.0
333.23666	197.5
333.27145	233.0
333.81448	12.0
334.23624	6.4
334.28717	99.6
335.13306	112.1
335.29132	112.0
335.82074	29.7
336.22739	60.2
337.28201	48.9
338.01111	28.4
338.16721	55.2
341.28311	190.9
341.44485	18.5
342.24884	104.0
343.25961	64.5
343.32724	163.5
344.22275	89.0
344.27109	70.2
345.23904	189.7
345.27335	185.0
345.30661	77.7
345.85431	13.3
346.27493	141.0
346.30673	76.0
347.2735	141.9
347.29755	146.1
347.52109	51.8
349.2717	214.1
349.53748	16.1
350.23676	43.0
350.35147	67.7
351.15768	155.6
351.24963	51.5
353.28027	171.0
355.26541	93.4
355.28513	61.6
355.91855	27.0
356.16165	57.6
356.25964	42.1
357.27042	106.8
357.30405	37.0
358.34616	142.3
359.28955	384.9
359.32681	148.5
360.38025	35.3
361.20798	101.8
361.2663	78.2
361.30084	105.8
363.19272	127.2
363.2486	19.5
363.32056	163.4
363.80322	47.8
364.1333	44.0
364.17657	97.8
364.2594	34.0
365.32297	28.5
365.79474	33.3
367.33389	29.4
369.28113	112.0
369.34863	117.1
369.77679	14.7
370.32413	44.1
371.75781	11.4
373.34238	183.0
373.89972	14.4
376.19098	26.6
376.24863	22.2
377.34204	230.5
378.14807	30.0
379.33673	155.9
381.25848	24.9
381.72046	19.0
383.15521	28.3
383.29388	115.4
385.34076	191.8
385.72281	48.2
386.12885	27.5
386.34549	313.8
386.41736	13.1
387.2854	16.0
387.36691	48.3
389.02231	64.4
389.3345	97.3
390.20093	74.3
390.33578	32.2
391.27789	38.3
391.3602	270.0
393.29434	99.3
393.34177	56.1
393.79871	21.4
395.24677	115.1
395.30539	5.0
397.34833	722.8
397.88867	8.3
398.34595	62.2
401.29892	73.3
403.35608	362.1
404.35446	109.1
404.4072	14.0
405.3407	119.5
405.37204	1700.8
406.32629	15.0
406.37906	49.3
407.02609	6.3
408.57959	19.6
409.49982	5.3
410.19711	29.0
410.3176	10.0
410.84625	52.0
411.35883	338.2
411.43668	8.4
412.31436	99.7
413.32401	41.3
415.24875	96.2
415.35544	5024.2
415.46146	17.2
415.56128	53.3
415.72	39.6
415.83826	184.1
415.88657	26.7
415.91565	15.1
416.00562	38.7
416.08041	52.6
416.10062	53.0
416.16037	11.1
416.36032	773.3
416.43298	76.6
416.50574	22.4
416.60388	41.0
416.70682	16.0
416.99936	53.4
417.3035	92.8
418.31625	13.2
419.31897	36.4
419.79288	107.3
421.18188	48.0
421.34515	722.4
421.41928	12.4
423.20032	75.7
428.81226	65.2
429.33215	29.7
429.37445	745.6
429.82791	197.5
429.88046	11.2
429.93222	25.4
429.95761	6.6
430.37262	83.1
431.35056	157.1
431.4118	12.1
431.69547	16.2
433.36816	3062.6
433.87561	48.3
434.03778	22.0
434.08099	56.6
434.11377	60.1
434.23532	16.2
434.36847	366.3
434.75677	41.8
434.80603	50.0
435.19772	8.0
435.25665	96.2
437.646	27.3
439.35571	1758.2
439.4783	16.5
439.58255	39.3
439.90417	14.4
440.36136	317.2
441.32028	29.1
441.37042	38.3
441.46118	83.8
443.21445	7.1
446.06897	120.3
447.31845	97.2
447.38156	201.4
448.39487	105.6
448.86984	64.2
448.98795	26.1
451.31247	36.9
452.94012	20.5
453.25	41.0
455.36017	38.3
457.36639	2033.6
457.44778	39.2
458.36517	242.3
459.74551	51.1
461.23279	213.9
461.2934	70.6
461.81079	14.1
462.20007	63.2
474.29358	44.9
475.37936	1310.7
476.36234	71.7
476.41513	23.1
477.1593	16.0
493.15067	143.8
493.22156	33.6
493.3266	624.6
493.37976	1521.0
493.42511	192.8
494.07202	22.5
494.22989	95.1
494.34662	152.1
494.39093	136.1
494.73651	31.2
494.845	23.2
495.21664	16.0
503.32117	32.3
537.33899	25.2
609.39935	10.5
656.4151	20.4
658.94366	68.8
660.10901	21.7
667.25696	144.6
700.46362	43.9
763.6629	58.0
801.54346	37.8
816.35577	72.3
944.51379	17.0
1033.0271	54.1
1079.65735	8.7
1107.31091	20.0
1176.64587	108.4
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IGC
PEPMASS=493.388865
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 58.0784; sirius atomic difference: 4C, 10H; buddy atomic difference: 4C, 10H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IGC
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IGC
SCANS=2663
ADDUCT=[M+H]+
EXACTMASS=492.381565152995
FORMULA=N/A
SPLASH=splash10-0a73-2666900000-8451b57e6cf0e602dc9c
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
38.96216	133.8
43.01759	137.8
43.05362	247.2
43.0771	10.4
44.05745	216.9
44.08143	9.1
46.06509	136.2
57.07016	541.3
58.12672	6.4
67.05459	472.1
67.08598	13.3
67.45001	36.0
69.07046	614.5
71.04745	92.3
71.08568	630.1
73.06413	78.7
77.0367	56.8
79.05463	35.2
81.06863	469.1
81.10845	10.1
83.08517	394.6
85.10069	129.6
87.04489	239.9
89.06052	211.0
91.05524	165.5
93.03487	47.1
93.0705	215.2
94.06708	131.5
94.09953	8.0
95.08468	303.6
97.06363	63.1
97.10054	229.8
98.10347	210.5
99.07919	347.0
99.1653	14.0
99.32292	31.0
100.57975	27.7
101.05902	158.8
104.10626	485.7
105.0687	122.0
107.0844	288.2
109.06451	114.8
109.10049	866.8
109.14426	13.2
111.04398	130.3
111.08115	340.3
111.1141	333.5
111.16431	6.0
113.09481	113.6
114.1356	12.1
116.07191	80.1
119.08551	588.1
120.08574	165.0
121.06426	16.0
121.10159	468.7
123.04179	50.2
123.0781	451.3
123.11687	379.3
125.05568	149.1
127.07372	242.4
127.11076	145.1
129.07178	37.0
129.09157	122.6
130.06909	111.1
131.08176	245.3
133.1019	267.7
134.02271	23.1
135.11337	322.7
135.42204	27.4
137.05458	20.0
137.09404	271.4
137.13264	472.1
137.17696	6.1
137.8539	23.0
138.13168	60.1
139.1095	170.2
141.09012	34.7
141.1283	916.0
141.17639	13.0
142.13211	104.3
143.0715	36.1
143.08813	95.0
145.09898	187.9
147.11543	138.1
147.64136	39.3
149.09564	269.1
149.12889	47.6
150.09555	21.0
150.13231	42.0
151.07542	79.1
151.10979	295.1
151.14603	256.2
152.11308	236.4
152.15359	10.2
153.08664	42.0
153.17702	12.2
153.28464	8.0
155.13901	107.1
156.09642	93.4
156.14812	76.0
157.08781	87.2
157.48546	21.1
159.07877	208.4
159.11435	323.1
161.09351	77.2
161.13118	176.2
163.10905	311.3
163.14795	293.2
165.08978	261.6
165.12157	157.6
166.75989	51.3
167.10896	224.8
169.07678	52.8
169.10156	198.1
169.12096	108.9
171.11305	28.1
173.09769	26.0
173.13071	280.0
173.8351	10.0
173.98776	96.6
174.13242	119.2
175.14539	334.6
175.43898	15.5
177.12466	92.2
177.16371	318.3
179.10469	119.4
180.16869	50.1
181.11977	149.3
181.16049	185.6
181.52026	49.8
184.07245	492.2
187.14796	110.2
187.3812	19.2
189.12596	422.6
189.16438	192.3
189.20369	16.1
189.5582	9.0
191.14232	125.6
191.17664	140.1
191.24248	21.6
192.01862	14.9
193.11778	29.0
193.15654	47.2
194.12688	79.6
194.16306	12.0
195.132	52.9
195.17326	102.7
195.26459	19.2
195.35692	16.0
196.12566	48.3
196.28595	34.4
199.01559	79.4
199.1501	185.9
199.1862	20.1
201.12234	88.0
201.15997	277.1
203.13951	89.7
203.17825	76.6
204.18439	78.1
205.15994	132.0
205.19527	185.2
205.6283	54.3
205.98685	20.0
207.16383	149.4
207.21172	50.0
208.93216	104.0
209.12868	112.2
209.15561	428.8
210.11496	37.0
210.14421	99.3
211.11037	150.9
211.14394	45.6
213.22028	74.0
215.14172	110.8
215.17737	130.5
217.15326	137.2
217.19971	33.7
219.13753	87.1
219.16815	68.0
219.20406	18.6
221.13013	96.8
221.14998	628.1
221.18607	184.1
221.47272	22.2
222.16287	16.7
223.02542	8.1
223.16653	126.1
224.17464	24.1
225.10239	45.2
225.16034	80.8
225.18164	114.4
225.21805	85.7
227.17847	23.3
229.11559	137.4
229.15903	172.0
229.19295	303.5
229.25374	13.1
231.13762	167.0
231.17586	101.6
231.20491	30.2
233.10974	37.8
233.15132	49.4
233.18713	227.2
235.1673	278.0
235.20387	231.1
236.20657	107.9
236.2433	182.4
237.07828	116.0
237.1832	151.6
237.21974	15.0
239.15811	73.3
240.15161	66.9
242.19347	108.9
243.1364	144.1
243.17001	129.7
243.20642	162.7
244.14098	76.2
245.18814	551.8
245.22423	92.0
247.17247	144.2
247.19977	204.2
247.28665	5.2
248.16791	19.1
248.23628	77.2
248.98512	49.8
249.14259	13.1
249.18306	446.0
249.24831	19.0
251.19998	133.4
251.23534	109.9
253.13199	102.2
253.19603	187.6
254.13635	16.0
255.17673	400.8
255.19098	295.1
257.22574	295.2
257.31171	7.0
259.16705	27.1
259.20609	180.6
260.04681	45.4
261.22	14.3
263.0105	46.0
263.19946	236.9
263.28055	9.6
263.41455	19.4
264.76172	20.0
267.20486	55.7
268.74332	21.7
269.22379	96.4
269.38947	9.8
271.16602	124.8
271.24017	43.2
273.18399	169.2
273.22235	116.4
273.25369	150.8
275.19989	76.3
277.21094	379.0
277.28214	8.3
278.22302	86.9
279.22546	541.0
281.22748	270.5
283.20486	198.7
283.24316	179.2
283.29675	7.3
284.37259	19.2
285.1778	142.0
285.25534	53.3
287.22974	107.4
287.26764	99.4
288.2366	102.6
289.21475	283.7
289.24838	143.4
291.17706	106.6
291.20502	62.0
291.22333	135.4
293.23297	182.8
295.17807	86.6
297.24838	86.3
299.19443	108.5
299.23383	207.2
299.28384	7.1
301.14545	25.0
301.21066	63.4
301.25754	173.5
301.27756	144.0
302.36554	15.0
303.22549	53.8
305.11844	40.5
305.24478	516.4
305.53033	48.0
306.22974	30.2
307.13754	95.0
307.19666	155.5
307.2522	134.3
308.23044	53.3
309.10101	181.3
309.21713	302.0
309.25226	189.4
311.02094	50.0
311.10077	96.9
311.23352	67.5
313.24713	369.7
313.39398	31.1
313.60043	37.2
314.29306	91.6
315.23016	558.9
315.26776	77.5
315.29849	215.2
315.66171	21.3
316.03156	12.4
316.23193	75.8
317.25085	451.1
317.50638	68.4
319.21887	70.3
319.26303	626.8
319.32904	9.1
319.51068	25.6
319.98245	38.0
320.26187	34.6
320.30853	11.0
321.23572	124.0
321.27567	133.9
321.31454	13.0
322.2713	95.0
323.27301	83.3
325.25293	313.4
325.28662	292.0
327.23102	424.5
327.26413	237.8
328.22687	42.2
328.39182	42.4
329.24707	215.6
329.2836	200.9
330.24728	123.0
331.12534	47.7
331.22302	156.1
331.26053	479.3
332.30313	32.1
332.54724	16.6
333.23499	333.0
333.27823	414.3
333.52774	15.1
335.25107	34.2
335.29556	131.1
337.25101	93.4
339.28162	48.3
339.53497	11.7
341.0181	111.2
341.25168	130.6
341.2843	87.1
343.26248	963.4
343.33975	5.0
343.4379	9.0
345.23907	121.4
345.2818	179.2
347.25769	469.1
347.2883	191.1
347.34149	33.4
347.67853	42.1
348.29645	68.9
349.24689	53.6
349.28134	124.9
349.31192	97.1
354.25058	6.2
355.25729	34.6
355.30243	41.7
355.33914	46.4
356.20187	26.6
357.31525	30.2
359.25272	89.9
359.29703	288.1
360.29147	108.2
361.26138	149.3
361.30954	49.4
361.86456	13.7
362.23312	155.3
362.59393	20.0
363.25244	223.4
365.26758	16.9
369.13348	49.1
369.2764	178.1
369.32629	58.7
369.89609	20.7
371.29022	118.0
371.70865	135.1
373.27625	252.9
373.3078	244.2
373.3364	151.6
373.7691	13.6
375.28265	105.0
375.36566	45.2
377.26276	148.9
377.31088	360.0
378.79172	25.2
379.19492	52.1
379.28116	184.4
379.31702	39.8
385.30322	203.1
386.14163	46.4
386.2919	73.0
388.20267	84.5
389.34787	87.7
391.28546	40.2
393.24908	79.6
393.29196	49.8
393.34885	49.1
395.32816	96.4
395.36945	220.7
395.82193	34.1
397.34656	51.2
398.11716	75.0
403.3522	183.6
405.37027	59.2
411.35867	220.1
412.10657	7.0
412.33411	40.2
412.60797	11.1
413.33032	69.2
414.09964	116.2
415.35767	558.9
416.15503	80.2
416.98495	42.0
417.0127	12.6
417.33612	84.6
417.37955	58.5
418.30847	53.3
419.29605	30.0
421.34592	681.7
421.40689	17.0
422.34988	82.7
425.34366	124.1
429.06604	80.2
429.32635	64.9
429.37106	2144.6
429.46866	18.0
429.729	48.3
429.9689	54.9
430.07422	19.1
430.18179	15.2
430.21829	9.4
430.37042	127.1
430.44931	27.1
431.34848	256.7
431.38379	278.2
431.72186	26.5
432.40393	35.1
433.36005	397.5
434.24118	40.6
434.77631	121.5
436.22119	32.8
439.35632	3300.1
439.44965	26.0
439.51532	28.8
439.7413	10.2
439.87939	7.2
439.90939	20.9
440.35944	72.0
445.36197	57.3
446.67938	9.3
447.22571	32.3
447.38474	113.8
448.38049	57.1
449.28485	73.7
452.24054	8.0
457.23132	46.8
457.3642	4788.2
457.4548	29.0
457.6781	23.1
457.73709	32.0
457.94543	35.3
458.14639	41.4
458.25049	141.1
458.36584	403.7
459.10709	32.1
459.27103	29.2
460.34045	38.8
461.32962	26.5
462.20316	37.7
463.36707	17.7
469.90338	11.8
475.20648	56.0
475.23584	38.2
475.37714	2883.5
475.47751	18.8
475.71481	26.9
475.92886	51.3
476.32285	95.1
476.38608	258.8
477.21155	16.1
479.20227	13.0
480.92426	26.2
490.23621	11.7
493.21698	146.4
493.31195	215.1
493.37939	2748.5
493.71292	49.1
493.75171	19.1
493.91174	29.6
493.94534	30.1
493.99094	42.0
494.23856	53.1
494.26999	33.1
494.32278	183.4
494.38867	256.5
494.49332	21.7
494.52374	72.4
494.71115	32.1
494.85718	32.2
494.88455	7.8
519.35156	16.0
534.92847	21.0
616.33356	103.4
644.08386	16.6
694.55615	41.0
704.50037	5.0
759.50323	29.3
791.67188	7.6
804.54407	28.5
804.98804	44.1
1132.3584	11.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IGD
PEPMASS=493.388916
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 58.0784; sirius atomic difference: 4C, 11H, -2O, 1P; buddy atomic difference: 4C, 10H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IGD
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IGD
SCANS=2664
ADDUCT=[M+H]+
EXACTMASS=492.381616015625
FORMULA=N/A
SPLASH=splash10-0a4i-2757900000-0fc0dceb2073cb86bba7
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
41.03875	189.8
41.08652	16.0
43.05407	111.7
57.03381	371.5
57.06856	52.1
67.05414	56.1
69.03063	72.0
69.06899	433.6
69.1075	7.1
71.04875	106.4
71.08543	364.9
72.37949	46.9
81.06954	258.9
82.07378	94.5
83.04976	76.8
83.08516	217.8
83.11497	14.2
85.79729	34.6
86.09742	56.1
91.05357	54.2
93.0685	252.1
95.00642	13.1
95.0471	20.1
95.08349	94.8
95.35213	7.0
97.06031	22.4
97.0987	154.2
99.07793	187.2
101.05923	123.7
101.08641	12.0
101.19833	12.0
102.00584	68.6
104.1095	117.4
105.07109	231.2
107.04554	150.4
107.08781	117.1
108.60221	13.1
109.10014	607.7
109.1572	5.0
109.61185	19.6
111.11468	82.6
117.06696	137.1
117.09348	5.0
121.06598	186.4
121.10083	161.7
123.07999	38.6
123.10302	11.0
123.11707	336.0
124.08587	99.5
125.13111	263.0
127.07391	28.7
127.11038	255.7
127.14799	13.5
131.08331	214.5
133.10173	195.0
134.10683	162.9
134.1557	10.1
135.10463	27.7
137.12848	69.1
137.33372	16.5
137.38103	8.1
139.06784	64.2
139.11189	128.2
141.12482	356.9
141.33434	9.0
141.54527	7.3
141.8811	62.7
143.08501	191.4
145.0636	79.3
145.09811	421.3
145.2347	60.1
147.11784	196.4
147.16255	6.8
149.132	146.2
149.20512	12.0
151.11299	163.6
151.14485	144.8
155.14325	104.8
159.11687	178.8
160.11848	91.9
161.13228	549.7
161.19487	8.0
163.14888	14.4
165.12512	79.7
166.05939	110.7
166.10057	17.6
166.47369	33.6
169.09984	45.3
170.13019	39.2
171.10332	45.9
172.02745	83.4
172.98863	74.1
173.12671	100.8
173.15765	5.1
175.11118	127.1
175.14925	12.4
175.27136	15.1
177.12601	334.6
177.17166	7.1
177.95531	68.9
179.14508	151.6
181.12267	23.0
183.11874	139.9
184.06921	209.3
185.13034	124.0
185.15582	16.0
186.13194	105.1
187.13916	51.1
189.16029	299.7
189.20935	6.0
190.97421	34.2
191.14328	66.0
191.17989	93.6
192.18361	56.6
193.11839	29.1
193.19252	45.9
193.96523	10.1
195.13597	204.8
197.13191	72.0
199.1145	116.2
200.1488	104.2
201.16406	75.5
203.17622	209.6
203.9847	94.6
205.19408	160.6
207.03186	24.2
207.17137	49.2
207.20509	90.1
213.10059	46.1
213.16615	17.1
215.14388	79.1
217.15695	102.2
221.01047	52.0
221.1568	51.0
222.96895	58.0
223.09671	153.1
223.149	10.0
223.17052	134.6
225.16562	24.1
227.13733	59.0
227.18341	147.0
227.67209	17.0
228.03844	68.2
229.19754	58.3
232.93204	127.7
233.1476	62.1
233.18599	157.3
234.0708	31.0
234.11842	256.5
235.16797	66.0
237.07605	61.1
237.15909	91.0
239.16875	25.1
241.15814	131.1
241.192	215.0
241.5358	33.3
242.94432	212.4
243.00772	7.0
243.08363	13.0
243.2097	136.1
245.181	73.1
247.16899	100.1
248.24174	85.6
249.14958	57.1
249.18533	97.2
249.22702	49.0
251.15799	23.9
251.19829	106.2
253.14185	22.1
253.5442	29.1
255.17496	52.4
255.20964	54.7
256.29861	25.4
259.20361	211.0
261.14844	46.8
261.17953	71.1
261.22845	40.5
261.24384	57.7
263.12146	64.0
264.26514	34.7
265.21579	105.7
267.08798	88.5
267.1561	191.0
267.21069	135.0
267.26373	7.0
271.1608	16.1
271.20636	132.1
271.23972	101.7
273.81888	33.0
275.16107	241.7
275.20645	91.5
275.81906	11.1
277.09113	32.0
277.16641	43.2
277.21152	23.8
278.09494	69.2
279.2276	291.1
282.1236	55.2
285.18417	37.0
285.21759	18.3
286.1839	15.1
286.2128	6.0
287.21384	26.0
287.27182	29.6
289.23987	56.9
291.21417	300.0
291.23071	195.2
291.26468	74.0
293.25061	225.0
293.29819	15.0
294.1619	25.4
297.22522	145.0
297.25293	123.6
299.23102	61.4
299.26566	107.5
301.20844	309.6
302.01062	37.4
303.2261	139.1
303.26199	42.1
304.22858	117.2
305.11847	138.1
305.13815	79.2
305.19064	6.1
305.21646	11.0
306.96246	65.2
307.24451	106.2
307.28922	11.4
309.25681	59.2
311.27151	30.1
312.08234	19.8
313.15814	36.6
313.24451	87.2
315.15179	126.0
315.22867	106.6
317.24338	447.0
318.28705	24.1
319.23193	46.5
319.26157	72.0
320.82376	38.1
321.27951	126.9
323.27039	90.3
325.25415	81.2
325.63092	5.0
327.25113	166.0
329.11191	76.2
329.24963	31.6
329.28329	98.3
331.22128	140.0
331.26102	73.0
331.29181	90.6
331.73694	38.9
332.26303	285.4
333.16757	218.1
333.26199	21.0
333.2811	161.3
333.34451	12.0
335.16092	29.5
337.17624	47.5
337.2034	34.1
339.2652	125.7
341.02127	68.1
341.24829	119.2
341.28699	142.0
341.3476	5.1
341.83881	41.9
343.26334	934.6
344.26929	16.1
344.64651	20.5
345.28134	154.8
347.13647	72.7
347.29578	86.1
349.27414	100.0
351.25732	55.4
355.25961	104.8
355.30417	93.4
357.08633	55.6
357.28668	50.5
357.76996	50.0
358.2767	50.5
359.09796	84.3
359.15295	10.5
359.28998	600.4
360.29373	104.0
361.26941	121.6
361.30267	103.5
363.13101	23.1
363.25433	233.8
363.3197	82.2
368.14709	127.1
369.27493	136.0
370.23758	31.1
371.29495	178.2
371.36301	7.2
373.19742	101.8
375.28867	136.7
375.31705	93.4
375.79739	37.5
377.27127	246.5
377.33377	64.7
379.14178	24.0
379.1655	5.5
379.28482	49.5
380.28406	175.4
381.72992	45.2
385.31528	22.0
386.12726	15.3
387.2142	189.6
387.28012	7.2
387.33035	34.7
388.66357	132.0
388.93463	29.4
389.28448	15.1
389.46994	12.5
391.28174	204.8
391.31781	66.0
391.35388	24.1
393.30402	20.0
393.34195	19.1
396.89987	129.3
397.35165	8.6
397.8251	21.3
399.20801	11.8
399.33185	51.1
402.29831	32.1
403.33517	43.0
405.29544	21.3
407.2998	36.2
411.32321	146.0
411.36053	58.3
411.81604	13.2
412.67361	36.4
413.32297	719.2
413.50674	11.1
414.32803	90.1
414.37186	73.4
414.53986	45.5
414.80893	36.0
415.21262	36.1
415.30487	27.1
415.35605	385.4
415.41827	12.0
419.42603	22.1
421.31256	91.5
421.34991	448.2
421.42712	11.1
429.08081	28.6
429.20355	95.1
429.36777	11.0
429.74371	31.0
429.82025	75.3
431.34641	182.0
431.37726	128.6
432.35635	28.7
433.14047	96.2
433.26212	108.0
435.29724	50.5
438.2251	77.4
438.80234	33.0
439.27597	14.0
439.35614	1426.2
440.34824	173.9
440.43091	5.0
441.32739	120.0
445.09192	53.8
447.24091	110.7
447.30359	29.3
447.38147	30.1
448.30997	36.4
452.23734	292.6
452.38239	11.2
457.23596	77.0
457.36655	2365.0
457.45126	20.2
457.82776	55.3
458.37326	253.4
458.46786	5.0
458.65402	24.2
459.07867	15.5
463.09012	6.4
474.35361	123.8
475.1835	15.1
475.33105	189.4
475.37552	1547.1
475.48074	10.0
475.60968	23.3
475.68552	15.0
475.80527	6.3
475.91733	28.5
476.36914	127.1
477.7319	34.4
493.26187	60.5
493.37692	733.2
493.85403	23.6
494.1864	12.2
494.29303	101.3
494.35785	422.0
497.00592	31.1
619.11938	17.0
642.52637	45.4
686.77338	6.0
786.5484	26.1
801.57751	48.8
906.08191	28.8
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IGE
PEPMASS=493.388947
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 58.0784; sirius atomic difference: 4C, 11H, -2O, 1P; buddy atomic difference: 4C, 10H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IGE
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IGE
SCANS=2665
ADDUCT=[M+H]+
EXACTMASS=492.381646533203
FORMULA=N/A
SPLASH=splash10-00kf-2765900000-e8aec36f83af9dfeb840
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
43.05235	55.0
46.06506	442.6
46.08757	17.8
46.21714	11.1
46.29046	37.0
47.06985	197.2
50.87172	17.8
55.12507	20.0
57.0696	198.4
67.05389	43.0
67.15075	43.0
69.06982	411.8
69.09595	10.7
71.04782	106.1
71.06613	14.4
71.08454	105.3
75.22093	43.6
79.05534	173.0
81.07025	600.3
81.10387	83.9
81.96293	11.1
83.0848	387.0
83.11768	5.2
86.05857	68.6
89.03754	73.1
93.07055	82.6
95.05066	27.4
95.08562	833.4
95.12823	14.1
95.29788	10.0
96.08897	462.1
96.12217	25.4
96.13916	12.1
97.06586	105.4
97.10072	247.0
99.07912	68.0
102.06151	129.7
105.06686	86.8
109.07088	68.8
109.10148	542.4
109.13945	25.0
111.04012	35.0
112.0827	52.3
112.12277	58.2
115.03837	161.4
117.06949	98.4
118.22153	15.6
120.08685	105.6
121.06698	319.3
121.10523	133.1
121.12507	29.5
123.08039	101.2
123.11708	518.9
125.0591	166.2
125.09547	345.4
125.13319	66.1
127.07408	29.2
127.11079	110.0
131.03632	101.9
131.08594	335.7
131.93759	53.4
133.06296	115.0
133.07841	87.0
133.09773	143.2
135.07877	136.4
135.11676	273.0
137.05762	77.5
137.0932	206.5
137.13179	66.3
140.07881	119.8
141.01497	260.5
141.06586	12.0
141.12816	129.2
141.29631	76.9
141.6447	20.1
142.07132	37.3
143.08174	56.9
144.02617	28.8
144.10538	56.0
145.09888	322.4
145.13443	19.4
147.07623	42.2
147.1158	92.3
149.1317	471.7
150.35381	22.1
150.84944	10.0
151.1459	591.9
151.2065	6.1
152.11205	21.0
153.12163	18.5
155.06862	79.0
155.10612	287.8
157.1008	77.0
159.02992	31.0
159.11362	126.1
161.13039	405.8
161.17378	12.2
161.683	76.6
163.14819	627.3
165.09023	229.1
165.12953	119.9
167.10814	250.7
167.13991	55.3
169.12021	160.1
171.10118	234.0
171.11937	193.5
171.16382	10.0
173.71652	24.2
175.14758	548.5
175.19914	6.2
176.11342	66.2
177.13152	118.8
177.16545	90.3
179.14386	39.6
179.17612	39.1
179.24174	15.6
181.11963	189.8
182.1223	165.2
183.00912	35.4
183.06363	156.3
184.07539	317.8
185.07996	39.3
185.12997	150.0
185.17487	7.2
187.14415	47.4
189.12556	237.2
189.1601	457.0
189.34387	24.2
191.02852	134.7
191.10355	122.1
191.17583	23.1
192.88174	14.0
194.08142	89.1
194.97868	85.0
195.13531	114.9
195.16809	10.0
195.63963	22.2
197.1263	61.5
197.487	39.2
197.66862	36.6
199.02524	156.2
199.14494	175.7
199.17702	32.2
200.14548	89.4
201.16174	247.9
202.16861	32.5
203.1431	91.2
204.17958	85.0
205.19244	50.4
206.1591	76.7
206.19272	116.4
206.2433	6.1
207.1915	69.4
210.03413	38.3
210.11765	154.7
210.16109	9.0
211.12856	689.3
211.1463	467.2
211.19443	22.2
212.13354	723.6
213.03423	77.1
213.13333	431.2
213.16054	242.7
213.20462	7.2
215.18132	253.4
215.24284	8.2
216.17966	22.2
217.15553	210.0
217.19659	90.1
218.00165	22.4
219.20486	39.4
221.15564	46.9
221.22064	105.7
221.25946	9.4
223.17134	278.7
223.53026	41.0
225.03429	148.4
225.1032	7.0
229.15456	84.6
229.19174	126.4
230.20163	143.3
231.17282	218.1
233.15541	15.2
233.18779	61.0
233.2104	49.8
234.6353	41.4
235.17017	255.6
235.2058	130.0
235.24361	81.2
238.14508	68.1
238.24982	74.1
239.03391	75.3
239.1636	24.9
241.16682	231.6
241.19514	61.0
243.17172	80.6
245.15254	82.1
245.19038	62.1
245.21817	61.8
246.23012	163.1
247.13457	150.4
247.21454	5.0
247.8183	31.2
249.10878	107.0
249.18312	159.5
249.25914	52.3
251.21858	38.2
254.20799	64.3
257.15417	60.5
257.19049	137.2
258.1937	54.5
259.19528	34.6
261.10864	17.5
261.1824	57.3
261.22925	125.1
261.25626	134.2
263.23709	43.3
263.28	16.4
265.21021	80.3
265.24225	59.4
267.09317	48.4
269.2175	40.0
271.17349	69.0
272.17267	27.6
273.1752	46.9
273.25302	123.6
275.09415	63.0
275.27673	96.0
276.19592	81.4
277.211	164.6
279.22775	381.1
281.04752	21.3
281.17706	84.9
281.22067	69.9
281.24289	250.6
285.21634	97.2
285.25446	54.1
287.19427	95.3
287.23517	219.0
287.2691	153.7
289.06763	33.1
289.25076	97.1
289.91376	32.2
290.15109	201.1
290.22171	5.2
291.19019	24.1
291.23724	111.6
293.18552	56.0
295.11578	92.9
295.21951	60.0
297.17072	83.0
297.26056	37.4
299.19803	71.3
299.22992	133.8
299.60385	26.3
300.23587	47.0
301.2522	56.9
301.95569	35.6
302.25711	55.2
303.13181	109.3
303.23373	144.1
303.26364	42.1
303.58334	17.1
305.2438	294.9
305.28241	108.0
305.62714	14.8
305.76852	25.0
307.25879	186.1
307.3223	14.3
308.1738	59.8
309.11749	63.8
309.21811	51.4
309.23938	65.6
309.42798	30.8
311.27719	68.8
313.25021	270.3
313.31161	8.1
316.23541	177.9
317.25143	185.0
318.79245	217.8
319.26233	312.1
319.3364	8.0
319.52502	39.5
320.29413	30.1
321.28128	358.8
323.23752	63.9
327.22809	148.4
327.27112	102.0
327.30237	117.3
328.23523	132.4
329.24612	199.5
329.28372	227.1
330.10684	18.4
330.1651	12.1
331.26422	167.2
333.12646	81.3
333.28015	136.5
334.31354	79.6
335.11221	31.1
335.18863	16.1
335.26611	10.2
336.29733	7.1
337.15878	67.0
337.24515	327.1
338.2814	50.5
341.24219	291.9
341.27625	89.1
342.2496	150.8
342.30005	9.0
343.26123	250.8
343.3017	31.2
345.23929	149.3
345.31747	162.1
345.97641	31.0
346.1051	13.2
347.21564	152.6
347.25247	35.2
347.29794	203.0
347.55017	29.1
347.71274	11.6
351.25085	76.1
351.28244	79.6
355.10925	9.7
355.26157	154.2
357.27798	67.2
359.25177	12.0
359.30209	31.6
359.37173	104.9
361.11914	156.5
361.17242	20.0
361.27957	63.3
363.24591	86.2
363.28577	197.5
365.20181	53.4
368.1394	99.6
369.27719	214.4
369.94656	35.7
370.27734	61.5
373.27631	65.5
373.31207	103.5
377.34091	140.0
377.41632	5.3
377.52551	26.8
378.55389	46.7
379.27084	12.0
379.29108	12.0
379.33289	98.5
380.33636	20.2
383.32513	104.3
385.34021	83.3
387.35553	93.1
388.29074	29.1
389.17319	88.8
389.34396	181.2
389.80652	18.4
390.22687	73.0
390.28625	66.5
391.32184	18.2
391.35208	78.3
397.35059	326.6
398.34949	270.5
398.92975	82.2
403.09915	16.8
403.34818	228.3
403.43137	5.6
405.37506	484.4
406.19946	23.0
406.76385	23.0
409.35272	28.4
411.31995	101.4
411.358	48.9
413.32706	137.5
414.33362	28.1
415.35657	2793.6
415.50723	20.5
415.53912	8.0
415.56726	12.2
415.75891	24.1
415.85818	12.1
416.0213	20.2
416.14935	50.8
416.19864	14.0
416.35492	74.9
419.24234	53.7
419.31726	211.8
421.29971	84.6
421.33795	266.0
422.19519	68.6
423.21094	60.7
425.36542	31.1
427.91013	28.0
429.08148	13.6
429.37274	753.8
429.82419	79.2
430.366	72.7
431.34805	98.1
431.3815	75.2
433.36685	1438.7
433.65027	15.7
433.7088	26.7
434.27618	71.0
434.33401	13.4
434.36279	50.0
435.32159	99.8
439.35623	1294.2
439.50232	10.2
439.61166	25.0
440.03491	52.6
440.36652	65.1
443.2583	73.5
443.33954	18.2
444.36383	36.0
445.27841	27.1
447.27518	6.6
447.38058	276.1
448.30768	27.5
449.36032	98.5
451.25964	60.2
452.29337	50.1
457.36856	929.3
457.45612	13.0
457.79089	8.1
458.3678	315.9
458.67569	27.4
461.37997	25.5
462.39325	21.0
462.78217	25.5
465.15668	45.0
475.22223	43.3
475.33719	61.4
475.37421	896.0
475.69415	19.5
476.02048	58.7
476.37479	121.2
476.39627	54.6
493.11282	13.1
493.20551	29.7
493.28134	502.7
493.32031	661.5
493.37543	3434.1
493.49902	23.0
493.76944	17.1
493.79263	32.4
493.96704	37.2
494.19684	55.6
494.22675	115.2
494.26685	95.8
494.3761	159.9
494.66623	11.3
494.78226	22.5
494.89828	11.2
494.95114	5.0
559.37292	24.1
623.26703	93.8
623.32367	7.0
649.60724	66.0
674.6076	37.7
726.59473	84.4
744.61066	85.1
802.52637	35.1
802.62878	98.6
803.69049	12.0
947.78638	22.8
1043.55542	80.1
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IGF
PEPMASS=493.389069
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 58.0786; sirius atomic difference: 4C, 10H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IGF
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IGF
SCANS=2666
ADDUCT=[M+H]+
EXACTMASS=492.381768603516
FORMULA=N/A
SPLASH=splash10-0a4u-4879700000-e18b59daa2d9067e685b
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
38.96366	195.1
38.97887	21.0
45.25063	15.4
46.06551	429.3
55.05418	387.2
57.07097	468.1
57.3522	40.0
67.05482	309.2
69.0705	273.8
77.03681	110.5
80.04652	177.0
81.07011	1130.8
81.16524	9.0
83.08537	201.4
85.02868	442.0
85.06403	220.3
85.1007	104.0
86.57829	62.6
91.05459	118.5
93.0693	330.6
93.20821	15.6
95.08525	1140.8
95.12186	25.7
97.06451	30.4
97.09997	63.9
98.10651	37.2
99.04472	102.1
100.10995	87.5
100.89868	35.1
101.0236	40.0
105.06705	111.2
107.08404	323.4
109.06406	157.1
109.10146	816.1
109.39725	6.0
109.58649	9.2
110.11133	17.0
111.07756	52.7
111.11564	229.8
111.14024	33.6
112.0829	133.0
119.08511	20.0
121.06358	265.2
121.09969	186.1
123.08048	124.0
123.11654	582.7
123.16882	11.0
123.20155	6.6
125.09704	251.9
127.07433	76.6
129.0667	71.9
133.10129	197.2
133.13879	11.0
135.08218	199.8
135.1196	132.3
136.1163	61.3
137.06004	656.6
137.0957	318.6
137.13208	195.3
138.06325	37.0
138.10043	88.1
139.11176	195.5
139.32846	10.5
141.01976	95.6
141.07091	128.0
141.12903	97.9
141.15633	8.2
145.06532	161.0
145.09604	103.5
145.14265	5.0
147.11662	201.8
149.12854	256.9
149.17931	12.0
151.1107	174.3
151.14758	169.3
151.1956	6.0
153.08884	79.4
153.12715	56.6
155.08554	163.6
155.10144	108.1
155.95264	25.1
157.1022	120.2
159.11772	199.0
161.09781	177.3
161.13252	247.7
163.11111	107.2
164.1535	175.0
165.15881	152.5
169.1098	22.1
171.11713	66.8
173.13049	40.6
175.11284	164.0
175.1438	236.2
175.91853	68.3
177.12616	248.4
179.14014	307.4
179.18596	22.1
183.11185	81.6
183.72961	42.6
184.06429	51.3
185.05823	157.6
185.09457	68.1
187.10849	124.7
189.15767	289.9
189.20985	7.2
191.142	359.1
191.17299	39.0
191.51091	11.7
193.15781	114.4
193.19472	62.8
195.13831	248.7
195.172	139.3
196.17046	62.2
197.56612	85.6
199.0253	160.2
199.07388	15.4
199.14211	123.4
199.17896	12.2
201.12383	267.2
201.16115	306.1
203.13957	18.8
203.66333	19.0
203.69315	32.0
203.94809	64.1
205.19199	82.7
207.17177	239.1
209.01376	59.1
209.11478	281.3
209.15422	535.2
211.1371	87.9
213.16199	156.8
215.14015	159.1
215.46751	26.6
217.16415	212.3
217.19348	300.2
217.25887	11.0
219.17078	125.7
219.20836	132.4
221.03209	10.1
221.12172	50.0
221.16054	41.3
221.22389	182.0
221.35188	7.0
221.92181	41.7
222.03325	264.9
223.06445	99.3
223.12659	70.0
223.1684	333.2
224.25368	63.1
225.11884	17.1
227.17506	157.5
229.18983	136.9
229.70844	16.8
231.20306	48.3
232.1812	43.9
233.00348	132.4
233.0417	29.5
233.18965	22.9
235.10016	255.4
235.16954	224.0
236.17194	52.0
237.08134	45.0
237.15631	19.1
237.18242	165.2
237.22253	13.3
237.242	6.0
239.14194	21.3
241.03282	11.2
241.19164	127.2
243.13942	132.4
243.17574	46.0
243.21407	107.0
243.33871	9.1
245.19153	31.3
245.22026	152.1
245.27374	9.0
246.08484	13.1
247.16676	185.2
248.04514	117.2
249.17816	33.4
250.25958	14.5
250.28773	12.3
257.15649	32.9
257.22372	59.8
261.15247	35.9
261.22125	75.1
261.59192	6.1
262.18207	119.3
263.16254	90.2
263.19754	55.0
264.20267	84.0
264.24228	7.1
265.25497	105.1
269.08432	21.8
271.16672	52.0
271.2417	67.3
271.80096	203.7
272.10669	28.0
273.17471	44.0
273.25223	148.7
275.06909	57.0
275.22473	31.5
277.21036	68.5
277.24765	43.3
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279.23291	202.2
279.92346	19.6
281.19022	229.1
281.22153	90.4
285.18478	24.0
285.25485	44.1
287.233	209.8
289.21341	130.1
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289.42361	24.7
291.23154	72.5
293.24683	802.6
293.36411	6.0
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297.26047	35.1
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317.24896	648.6
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336.58789	11.4
337.15317	78.8
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337.51123	35.3
339.15326	24.1
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347.25198	27.8
347.29486	107.9
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348.30206	78.1
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350.29135	11.0
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355.32748	27.0
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356.82513	45.0
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365.28067	98.5
365.44769	19.0
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366.26309	88.0
367.33112	68.2
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387.27792	99.3
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395.17563	74.4
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397.35175	82.2
402.17398	102.4
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406.56454	29.3
407.32199	48.0
412.19315	159.3
412.27771	9.1
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415.35477	614.0
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419.51123	26.7
420.24582	106.4
421.34479	355.2
421.38791	30.2
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422.35635	59.6
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429.77139	56.5
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433.35681	38.0
435.24164	50.4
439.35449	925.3
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440.35742	30.2
441.20251	21.1
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447.37933	93.1
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453.25647	217.2
455.24963	30.0
457.36453	1819.5
457.4472	54.5
457.55847	20.1
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458.22821	6.1
458.36624	120.3
461.28952	135.3
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462.30341	40.0
463.27594	19.3
475.19913	50.4
475.37708	1046.2
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475.69717	17.8
475.96011	41.4
476.29276	37.2
476.38242	157.9
478.19009	83.4
478.23889	5.0
492.36462	79.2
493.06137	45.9
493.22559	98.0
493.27786	120.7
493.33859	451.2
493.38229	646.4
493.45255	18.0
493.4989	33.8
493.52209	21.3
494.22513	201.8
494.27454	29.9
494.33575	58.9
494.3985	18.5
494.62958	8.7
494.79761	11.0
495.81216	75.3
504.04446	77.4
504.3392	17.8
507.35568	13.0
556.38342	13.1
645.01038	9.9
671.73828	70.0
803.5708	85.0
1184.22192	8.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IGG
PEPMASS=493.389172
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 58.0787; sirius atomic difference: 4C, 11H, -2O, 1P) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IGG
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IGG
SCANS=2667
ADDUCT=[M+H]+
EXACTMASS=492.381872363281
FORMULA=N/A
SPLASH=splash10-054x-3778900000-b998435efd79284ab723
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
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46.06596	178.2
55.01662	258.3
55.05484	225.7
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61.04039	155.7
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71.08587	162.8
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81.10368	9.6
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82.0725	52.3
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83.08459	164.6
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86.54324	13.0
87.04153	88.9
93.06981	197.1
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95.08524	692.2
97.0648	61.3
97.10102	478.1
99.04165	77.1
99.0787	397.6
99.12444	9.1
100.0828	87.7
104.10529	47.0
104.11584	20.2
105.07015	420.2
109.10131	458.6
110.28973	10.1
111.07889	50.1
111.11428	106.7
113.06053	191.3
113.09809	18.5
114.06376	51.4
115.07539	111.4
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119.08428	284.7
119.13084	10.3
121.06301	47.3
121.09869	357.6
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123.16118	12.0
125.05962	46.1
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125.12975	22.0
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127.11062	93.4
128.06827	18.9
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131.04793	66.6
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133.10109	444.2
133.97899	121.0
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137.0938	269.3
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138.09711	179.6
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149.06018	82.3
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153.17053	11.5
153.49553	28.6
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179.09799	85.5
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184.12123	11.2
184.25908	8.3
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191.14214	110.1
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195.27191	23.0
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199.20671	6.0
199.23616	19.0
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203.17551	201.5
204.97876	147.8
205.15518	80.0
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207.17522	158.3
207.52284	52.0
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209.4812	30.7
211.13106	82.1
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213.20824	9.0
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217.12459	50.3
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217.18745	47.5
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219.13542	49.9
219.21584	174.4
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223.0648	66.8
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235.16875	108.2
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236.02176	131.9
237.07858	96.3
237.11073	147.7
237.1628	52.3
238.06242	39.2
238.16586	48.6
239.16531	146.0
241.19554	92.0
243.20966	313.1
243.25211	25.1
244.16798	76.7
245.14717	76.3
245.18602	245.6
245.22459	145.8
245.98793	15.5
247.12904	114.1
247.16785	278.0
248.03394	5.0
248.20129	23.4
249.01907	77.4
249.14607	58.1
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249.25526	319.7
249.32812	7.1
250.18857	109.5
250.21574	77.5
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251.08017	17.7
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268.18561	16.2
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299.45316	15.5
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682.82166	8.2
804.47791	15.2
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IGH
PEPMASS=493.389313
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 58.0788; sirius atomic difference: 4C, 11H, -2O, 1P) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IGH
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IGH
SCANS=2668
ADDUCT=[M+H]+
EXACTMASS=492.382012744141
FORMULA=N/A
SPLASH=splash10-0a73-2756900000-af9607e625e80c33e786
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
40.96051	25.4
44.04919	146.0
55.05428	498.0
55.07672	27.4
57.07074	123.6
61.04005	281.4
65.89164	10.7
67.05349	241.5
68.05824	163.1
69.06949	659.9
71.08537	568.0
71.12244	12.2
73.04608	222.9
81.06949	381.6
81.09764	6.4
81.87768	31.1
83.08426	311.0
83.25557	23.1
85.0646	152.2
85.10107	204.6
85.13218	6.0
85.30827	32.0
85.38844	20.2
87.04247	68.3
89.05637	102.8
91.05109	112.2
93.07228	184.3
95.08568	870.3
95.12446	16.0
97.0647	143.1
97.10024	434.4
98.06374	16.3
99.07973	115.1
101.02126	247.7
101.04821	13.8
104.10777	316.5
104.13664	9.1
105.0696	339.0
107.08645	186.0
107.11732	16.1
109.1	446.1
110.10456	116.7
111.11856	352.4
111.15899	9.7
113.05837	166.7
113.0957	141.2
115.1139	51.7
119.08276	124.9
121.05909	82.3
121.10284	486.3
123.11649	299.8
125.00027	75.2
125.03432	115.2
125.05868	155.2
125.09599	332.2
125.13345	72.9
127.11256	83.2
127.12845	23.2
127.70541	62.1
129.0656	62.0
131.07973	121.0
132.45691	45.0
133.05972	52.2
133.1002	426.5
135.07619	132.9
135.11835	275.1
136.11716	60.0
136.92711	91.3
137.09366	134.4
137.13042	119.9
137.15862	20.0
139.15065	150.4
141.08965	373.7
141.1274	342.0
145.0731	164.5
145.09956	278.8
147.08415	50.3
147.11455	432.1
147.32462	19.0
147.42171	16.3
149.0965	296.8
149.13022	279.4
149.33391	10.6
151.07217	106.8
151.14693	218.9
151.55038	12.4
153.08882	337.0
153.1232	53.5
155.08516	252.4
157.12299	250.7
159.11386	343.4
161.09431	171.4
161.13342	11.3
163.05948	78.1
163.0985	55.3
163.14963	108.8
165.08965	43.1
165.12758	376.7
166.99814	161.8
167.04352	5.0
169.10083	240.3
169.14449	8.0
170.11023	154.6
171.09863	44.3
173.12982	260.0
173.61774	20.0
175.10893	113.7
175.14687	208.8
175.97044	174.2
176.97141	38.2
177.13026	139.0
178.16623	30.1
179.14102	143.0
179.1745	49.6
181.11816	312.6
182.12737	139.7
182.14442	42.1
182.1673	7.0
184.07278	721.6
185.07269	200.6
185.09515	153.3
185.13133	143.6
185.24034	13.4
187.11212	416.6
187.14407	283.0
187.17285	21.2
187.37163	5.0
189.16367	240.6
189.55334	39.6
190.16737	204.0
191.146	117.2
193.118	90.1
193.16122	9.0
193.18964	130.1
194.19754	47.7
195.0999	97.1
195.13971	140.1
195.17393	99.9
197.13228	79.4
197.15005	102.3
199.02351	40.7
199.14938	183.3
199.7952	5.0
201.13007	148.1
201.16045	212.7
203.1722	310.1
205.15898	254.7
205.19894	25.3
207.09128	14.4
207.13985	234.2
207.17636	95.0
209.12852	164.1
209.18356	68.4
211.05923	9.6
211.1451	154.7
211.286	42.5
213.18581	30.0
215.14214	20.3
215.1732	23.1
217.15659	309.0
217.19568	73.3
219.13208	43.8
221.15317	272.3
221.22214	125.3
223.12767	18.0
223.16592	165.1
223.82635	35.2
224.04849	74.2
226.14168	14.1
227.17947	77.8
229.15945	100.5
231.1402	248.1
231.17194	275.5
233.16251	211.4
233.18773	257.1
233.22928	175.1
235.12698	193.9
235.16855	102.4
235.20541	237.7
235.23671	25.0
235.87718	21.5
236.17184	68.4
236.34206	19.2
237.08018	103.5
237.18335	106.7
239.16455	163.9
241.1517	45.5
243.17041	138.5
243.21013	78.7
245.22467	129.9
247.16628	21.0
247.20456	29.0
247.24155	68.2
247.27397	9.7
248.04782	102.1
249.07146	104.2
249.1506	139.0
249.18137	144.2
251.05592	72.8
251.17278	108.6
251.1958	169.1
251.23201	49.6
252.19984	19.8
253.12828	61.0
253.19482	69.1
255.17606	96.8
255.65752	6.1
257.15356	117.9
258.18561	130.6
259.16373	26.6
259.2063	343.2
261.14853	104.9
261.18002	80.8
261.25101	63.5
263.15659	112.3
263.23938	115.2
263.67627	15.2
267.16776	87.1
267.21191	93.2
270.22925	120.0
270.26254	20.1
271.14847	24.1
271.20026	76.0
272.23871	117.7
272.96686	71.6
273.1911	83.1
275.27267	26.8
277.21558	300.9
277.28131	6.1
279.08514	52.3
279.22928	423.1
280.23077	40.7
281.1882	135.2
281.24286	302.7
281.33212	5.0
283.19662	43.4
284.20404	63.2
284.24335	5.0
285.1188	55.3
285.18112	117.0
285.2114	240.2
285.24979	62.7
287.23492	98.7
287.27527	99.4
287.30368	9.8
287.35437	23.4
288.53458	24.2
288.59363	28.5
289.20825	149.0
289.24469	153.6
289.28134	5.2
291.22968	190.3
292.20856	32.4
297.22894	24.4
297.25952	140.8
297.62875	89.7
299.1972	89.1
299.23135	244.2
299.27045	58.3
300.23569	60.1
301.21844	289.0
301.32016	30.1
301.78262	24.0
302.45831	14.3
303.22864	295.7
303.26398	104.3
303.3028	8.3
305.22897	143.6
305.24741	164.8
305.30396	6.2
306.21902	141.3
306.24036	91.0
306.88718	22.2
307.13013	256.2
307.23453	42.0
308.25818	24.2
309.21274	54.3
309.24811	140.8
311.2417	101.3
311.27023	39.6
313.13248	16.0
313.21332	91.7
313.25278	398.1
314.26212	88.9
315.233	95.1
315.30228	26.1
315.82761	27.8
316.58554	193.8
317.24393	414.3
317.28207	153.1
318.23608	19.0
319.20459	58.3
319.26129	120.9
319.54639	23.1
319.63306	169.4
320.25729	64.5
321.27066	40.7
323.23776	98.4
324.25992	256.2
324.32901	15.0
325.25296	246.5
327.2305	247.1
327.30121	17.0
328.23206	115.2
329.24628	538.6
329.28693	266.0
329.31342	219.1
331.26355	413.9
331.30115	113.2
331.33047	108.8
331.56799	14.1
332.01239	45.6
332.13812	220.2
332.16357	80.0
332.25894	88.2
333.2363	262.0
333.28296	135.9
333.7254	25.4
334.15662	53.3
334.99759	18.2
335.16617	36.8
335.24844	206.2
335.30801	62.6
335.63559	19.9
337.27237	35.0
337.349	69.0
339.22131	114.6
339.25122	53.5
341.00702	38.4
341.24826	30.8
341.28415	431.0
342.25333	103.3
342.28458	236.8
342.86865	25.4
343.03351	90.8
343.25922	499.3
343.28677	266.3
343.3797	15.0
343.8327	73.5
344.20599	78.5
344.26633	9.5
345.2756	283.0
346.13855	241.7
346.19376	11.7
346.29205	16.4
347.25143	22.4
347.28836	70.8
347.95084	26.8
349.26233	19.0
349.31079	41.3
351.25677	108.6
355.07043	41.4
355.25836	61.9
357.28223	133.0
359.25711	75.0
359.2984	428.6
360.29361	76.9
361.22314	47.5
361.27438	299.5
361.30688	162.8
361.75	18.7
363.26883	67.0
363.29437	139.8
364.19202	45.5
365.27457	97.0
365.33438	83.5
368.24765	149.0
369.26535	21.0
371.28488	106.1
373.25757	103.6
373.31131	188.2
375.29047	69.2
375.33362	26.2
377.2655	83.4
377.30038	72.3
377.33801	163.6
377.93506	11.0
379.27856	120.0
379.33728	43.1
379.42334	83.4
379.96088	21.0
380.42896	17.2
383.28665	96.3
385.30682	98.0
391.28659	52.5
391.34692	156.2
393.29684	113.2
393.35764	112.8
393.41766	8.0
394.32886	78.4
395.33441	55.5
397.34229	99.4
397.38205	17.5
399.3215	57.1
399.36029	70.8
399.40112	6.0
401.19485	28.2
401.29895	67.2
401.37589	37.5
403.33044	87.5
404.33917	117.3
405.25235	75.1
406.35272	74.3
407.32983	40.9
408.25708	50.3
411.194	64.4
411.31842	95.8
411.35995	308.5
411.42267	10.0
412.36548	160.3
413.30023	25.5
413.32861	42.2
414.78656	60.0
415.30344	27.2
415.35492	402.3
416.19815	67.3
417.33975	131.0
417.36475	143.4
419.16809	134.1
421.34558	477.9
421.39905	16.2
422.28604	144.5
422.35352	15.2
429.29077	105.6
429.37003	1759.9
429.48947	6.0
430.3736	228.3
431.34695	243.8
431.90817	12.2
433.25726	101.5
433.36734	383.7
433.76489	25.8
434.24704	73.3
434.36777	44.6
434.41916	9.0
435.04276	10.2
436.27133	133.0
437.33051	6.0
438.34219	85.1
439.28979	127.9
439.35745	2360.4
439.91605	18.5
440.14572	57.0
440.17798	27.9
440.36194	326.6
440.61105	7.4
441.3335	148.4
441.39188	11.0
444.56714	26.3
447.37958	301.3
448.24088	19.3
449.34366	52.3
451.16873	47.1
452.21106	25.2
453.32895	28.7
457.36588	3460.1
457.4617	17.1
457.63876	66.4
458.0264	15.6
458.25842	16.9
458.37344	552.1
459.37714	8.7
459.68137	28.2
459.7851	43.8
460.3262	12.1
461.31506	25.0
462.19952	75.6
465.43967	30.6
475.24704	19.2
475.37653	1580.7
475.5788	21.2
475.70761	20.2
475.83575	70.0
476.29721	33.1
476.388	127.4
476.5575	84.0
478.18845	28.8
479.20889	91.6
479.34656	17.1
493.21384	183.8
493.27551	219.3
493.37814	2699.7
493.65897	36.0
493.71484	6.1
493.76721	11.0
493.93835	43.5
494.08334	31.4
494.23279	115.9
494.32202	278.3
494.35342	381.9
494.38272	245.4
494.44879	33.1
494.76483	11.1
494.82864	71.6
494.88721	20.1
496.1723	31.4
511.56647	20.1
523.09216	17.7
532.38855	73.2
555.33179	93.0
555.39667	11.3
626.56067	38.8
712.33948	36.1
802.53534	25.8
803.49927	107.8
872.63702	58.2
872.66663	17.1
1029.78821	17.1
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IGI
PEPMASS=493.389359
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 58.0789; sirius atomic difference: 4C, 10H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IGI
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IGI
SCANS=2669
ADDUCT=[M+H]+
EXACTMASS=492.382058520508
FORMULA=N/A
SPLASH=splash10-054x-4988800000-cce2006621a4d0560c59
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
38.96434	72.6
41.0387	173.9
43.05399	296.4
43.23349	38.2
53.03869	105.9
55.0549	62.8
57.06895	242.7
57.09063	17.0
57.09944	12.0
57.23748	12.2
57.59716	29.0
67.05451	476.2
67.0908	14.2
67.22484	89.0
69.06872	644.2
71.08574	873.2
71.11741	11.1
72.74519	33.5
76.03803	114.0
79.0539	34.5
81.03209	453.6
81.07051	1106.7
81.12753	14.1
81.19952	14.3
81.53587	20.5
83.08498	831.2
84.08967	162.1
85.02873	157.6
85.06436	12.0
85.10083	316.8
86.09635	326.2
89.0619	259.1
89.09742	20.1
89.1208	10.0
91.05294	261.1
91.07305	262.1
91.1149	26.5
93.06931	683.9
95.08585	1269.7
97.03067	255.0
97.06532	270.9
97.09982	423.4
98.06554	67.5
98.96132	16.2
99.01523	145.0
99.04273	143.5
99.07974	2097.4
99.12701	23.1
99.55939	14.7
100.11097	864.4
100.14188	66.6
101.01991	44.1
101.05968	269.7
101.09755	6.4
101.11662	5.2
104.1058	518.2
104.14017	14.6
105.0703	292.1
105.68989	13.2
107.04731	150.5
107.08451	496.2
107.14155	5.2
107.21848	50.5
109.06181	75.4
109.10081	1203.8
111.07939	179.9
111.11675	315.5
111.35904	19.7
113.05772	34.6
113.09587	200.6
115.95765	55.5
115.97533	5.0
117.06908	371.0
119.08414	296.2
119.12006	11.3
121.06056	54.1
121.10124	275.2
123.04835	25.1
123.08118	109.8
123.11626	615.3
124.1195	82.2
125.06304	39.4
125.09677	145.9
125.61589	12.2
127.1105	394.9
129.06934	88.0
131.0849	622.7
133.04543	154.9
133.06346	255.0
133.10199	933.0
133.1432	28.0
133.16258	8.1
134.03075	58.0
135.07593	90.2
135.11604	448.7
135.15425	12.0
135.33044	29.6
135.51244	32.8
135.62869	8.4
135.97838	29.5
137.09357	125.5
137.133	707.3
137.1743	22.7
137.37286	9.1
137.60938	12.3
139.07347	127.1
139.10957	151.1
141.09198	65.2
141.12761	1112.4
141.30222	37.8
142.07533	73.0
143.08348	17.7
143.10504	175.2
145.1008	349.0
145.51974	26.4
145.71716	13.6
146.97789	76.8
147.07608	50.2
147.1174	124.7
147.49512	50.0
148.98943	105.2
149.09554	404.7
149.13104	399.3
149.92407	110.0
151.11021	343.0
151.14679	715.6
152.14931	82.6
153.0918	78.5
153.12508	68.4
155.10567	99.5
155.14113	391.7
157.08611	74.4
158.10458	143.9
158.15382	7.1
159.11903	251.1
160.12357	29.0
161.13275	369.6
162.24487	53.3
163.10747	152.4
163.14796	670.6
164.14415	22.3
165.08936	223.7
165.12617	70.5
165.16257	108.0
165.2556	16.7
165.60106	26.0
165.9343	47.8
167.10246	55.4
167.14311	119.0
168.04106	81.8
169.12152	28.1
169.1561	108.6
169.26303	29.4
170.11047	208.0
171.10364	54.6
171.42767	58.9
172.00066	96.6
173.09341	356.5
173.12971	262.4
175.14771	823.1
176.14996	80.6
177.02443	98.6
177.08777	100.0
177.12825	592.5
177.16339	336.4
177.21266	11.3
177.90758	14.1
178.12111	11.0
179.10257	184.9
179.14212	508.2
179.17731	59.9
179.46495	12.1
179.84274	53.8
180.14265	189.2
180.19846	9.1
180.99641	88.0
181.02943	145.0
181.11812	61.2
181.15869	127.5
182.1228	153.6
183.11328	224.5
184.07179	742.8
185.13062	250.7
186.13477	65.5
187.10683	97.7
187.15012	366.5
189.02306	86.2
189.12729	61.2
189.1656	339.0
189.20926	15.2
190.16277	152.0
191.14061	179.2
191.17705	200.6
191.77072	10.6
192.17763	140.1
193.15865	407.0
193.21008	7.0
193.40349	6.0
195.01089	45.9
195.11607	132.3
195.13556	300.5
195.1705	73.0
195.87299	15.5
196.97105	136.4
197.17194	277.0
199.01987	48.3
199.14511	136.7
199.58556	43.6
199.64339	20.5
201.12506	298.6
201.16408	284.2
202.1671	175.3
203.14349	398.7
203.17915	355.9
203.22176	14.0
203.95349	122.4
204.18271	59.8
204.22945	36.6
204.95419	71.0
204.98531	8.2
205.11725	86.7
205.15962	305.8
205.19333	320.9
207.1358	234.7
207.16647	277.3
209.15207	249.8
209.20085	11.0
210.11116	60.8
211.01985	66.2
211.0891	133.6
211.13765	236.1
211.20422	95.4
211.35738	5.2
211.75189	11.0
212.43896	23.5
213.09642	76.5
213.16571	88.4
215.17528	133.6
216.116	47.3
217.15527	45.1
217.19604	36.3
217.40552	71.6
218.02757	27.1
218.49985	63.1
218.96844	70.9
219.1377	85.0
219.17546	185.6
219.20187	73.1
220.13234	52.4
221.15608	145.8
221.19165	27.9
221.22032	73.6
222.84485	143.5
223.0006	98.5
223.06589	98.7
223.17212	334.0
223.46764	35.1
224.13875	29.5
225.10834	67.0
225.16252	52.7
225.18263	88.8
225.22435	252.0
226.06459	71.7
227.17665	279.3
229.16508	88.2
229.19054	204.0
231.13451	315.7
231.17604	243.6
231.20802	350.6
232.2171	91.7
233.15179	89.2
233.1891	182.1
233.22173	117.9
233.67393	29.7
233.91707	34.2
234.21408	14.3
235.16829	483.1
235.24344	179.3
235.31206	14.0
235.89383	8.2
237.07185	113.3
237.10788	15.0
237.15231	227.0
237.18481	149.5
237.21902	171.6
239.17549	233.2
239.21761	9.0
240.09721	23.0
240.68222	21.0
241.19304	334.2
243.1692	45.4
243.20924	783.3
243.88124	53.0
245.18787	370.0
245.22676	170.1
246.18971	49.9
247.20587	210.0
247.80351	25.2
248.2411	204.3
248.29645	9.3
249.05431	166.6
249.15822	191.7
249.18503	494.3
249.24364	16.0
249.35873	22.4
249.72821	38.9
250.15088	38.1
250.18996	151.0
251.14767	24.4
251.19698	280.0
253.19719	357.2
253.267	7.0
254.19275	118.0
255.21053	688.3
255.28587	12.0
256.16989	21.0
256.20224	19.2
257.15622	13.1
257.19064	173.5
257.8204	46.7
259.16766	83.0
259.20135	75.0
259.23431	103.7
259.51492	25.0
260.24579	107.2
261.17712	102.8
261.21994	279.0
262.10971	33.3
263.06757	23.0
263.14725	28.7
263.19894	830.5
263.23178	468.5
263.31949	7.1
263.44562	25.2
263.89194	19.7
264.20392	103.7
265.21719	801.2
266.17932	109.1
268.15125	13.0
271.23618	223.2
273.13824	86.0
273.18146	268.8
273.22662	63.1
275.19992	146.5
275.2323	88.2
277.07996	51.3
277.18655	92.0
277.21469	828.8
278.10815	46.3
278.21191	65.0
279.20282	90.0
279.23129	678.1
280.04163	28.5
280.21591	172.5
280.30298	22.5
281.24258	29.1
282.18533	25.9
283.22269	357.7
283.24167	416.9
285.21835	150.9
285.25833	163.8
285.3251	6.0
285.3486	26.6
286.23083	6.0
287.19318	147.9
287.27756	89.8
287.98965	154.3
288.05722	7.2
289.17636	160.2
289.21017	112.9
289.25711	133.0
289.72614	40.6
290.21548	51.0
290.64224	15.4
291.15808	38.5
291.22614	270.5
292.22791	131.0
293.24673	250.3
293.3252	16.8
294.04718	96.0
294.22824	58.1
295.2294	298.6
295.31052	8.6
297.2193	103.1
297.2529	129.0
299.08936	62.4
299.23334	190.7
300.24185	54.4
301.21646	23.6
301.2858	139.4
301.65125	31.6
302.95328	28.0
303.26819	145.0
304.28122	40.7
305.16669	15.6
305.21378	148.4
305.2486	313.4
305.48221	13.1
305.6507	51.3
306.07236	8.0
306.11496	17.3
306.16669	32.9
306.25089	98.7
306.29886	8.0
307.1329	409.2
307.2431	573.2
307.30862	5.0
308.26263	138.4
309.26251	22.2
310.05643	106.5
311.23883	167.6
313.21402	188.1
313.2529	476.9
313.33661	5.0
315.2236	37.1
315.2674	123.5
315.52155	46.8
317.24017	336.2
318.24905	11.4
319.15939	103.2
319.26263	240.2
320.23737	93.2
320.47437	18.1
321.27682	110.8
322.30881	183.0
323.16827	101.3
323.23346	172.5
323.27167	246.2
325.25446	483.1
325.28598	232.6
326.08917	15.0
326.24872	69.7
327.22888	419.2
327.26636	163.0
328.22775	68.0
328.26352	77.2
329.24802	93.2
329.28128	223.1
329.97614	71.1
330.00732	7.0
330.31033	42.5
331.18057	71.5
331.23026	157.9
331.26389	494.0
332.79236	12.0
333.05179	84.3
333.14871	258.1
333.24081	119.1
333.27847	308.0
333.71967	62.5
334.15939	153.5
335.04266	32.3
335.21539	57.9
335.2464	88.0
335.2963	19.2
337.23602	182.1
337.5993	38.3
339.24405	86.7
339.26736	146.0
339.88052	38.3
340.25735	35.3
341.00873	141.6
341.05011	9.7
341.0842	6.0
341.15259	5.1
341.24509	520.6
341.28299	620.9
341.63272	100.4
342.25534	252.0
342.33328	6.5
343.26318	4078.4
343.43137	27.1
343.64648	38.7
343.87711	36.2
344.07037	17.5
344.25986	224.3
345.25076	69.1
345.27768	148.3
345.31888	60.1
346.31552	126.8
347.25391	171.9
347.29449	470.4
347.82047	110.2
348.45486	13.9
349.23325	238.2
351.25543	177.2
351.29752	161.2
354.15671	117.4
354.82266	52.0
355.25766	290.6
355.29794	192.6
356.04227	36.2
356.30475	32.1
357.27222	101.1
357.31168	176.2
357.55524	5.1
358.05023	17.6
359.16031	78.8
359.25458	191.5
359.29233	1214.5
359.35693	38.1
359.68756	14.9
359.75293	31.4
360.03229	18.8
360.18146	11.0
360.29779	150.3
361.27225	402.0
361.30722	414.1
361.50916	8.0
361.70645	10.2
363.25052	137.0
363.29187	76.7
363.32367	370.4
364.32013	80.6
365.15033	100.9
365.18973	18.4
365.27173	119.2
365.71054	25.9
369.21844	48.4
369.27728	645.6
369.43567	18.5
369.69037	17.7
369.875	18.4
370.28308	15.2
371.29007	149.3
371.96463	12.0
372.30667	35.2
373.26031	98.0
373.30869	271.7
374.31598	58.3
375.2872	178.2
375.32742	98.4
377.25803	93.2
377.30179	44.5
379.04099	76.3
379.28421	381.9
383.29767	90.5
384.29184	24.2
384.86813	80.1
386.81207	129.0
387.323	14.0
387.36856	85.9
389.26395	40.1
389.30603	60.2
391.29004	53.2
391.34921	144.2
393.29437	116.3
395.32928	121.5
397.13184	19.0
397.34317	111.7
398.10507	13.2
401.33502	22.2
402.13718	52.3
403.33221	316.7
403.3884	16.8
405.28845	18.0
405.36722	52.7
409.30838	81.7
411.14139	64.3
411.20004	126.8
411.26181	6.0
411.35611	247.6
411.72668	35.1
411.84125	134.2
412.23511	47.5
412.36206	54.8
413.3392	79.4
415.07269	79.4
415.35611	544.0
416.35843	31.0
417.33643	269.4
418.24356	64.3
418.34604	12.0
420.2449	15.1
421.25958	185.7
421.34296	966.6
421.94647	18.2
422.32803	106.6
423.57474	5.2
423.71671	15.3
424.16064	23.3
425.72153	55.9
425.80954	23.2
425.97397	38.1
428.82867	34.1
429.27515	56.2
429.32928	54.9
429.37039	502.4
429.70044	14.4
429.81601	38.3
429.95245	21.7
430.21988	37.3
430.37643	148.9
430.45804	6.2
431.34744	156.9
435.16119	95.3
439.30707	148.0
439.35614	4103.3
439.5795	9.4
439.61951	13.8
439.67758	91.3
439.84506	19.1
439.9906	16.3
440.12241	31.2
440.18756	15.2
440.35547	551.5
440.50186	46.7
440.64005	11.0
443.31787	39.6
445.11212	90.1
447.38062	238.1
447.86469	29.7
448.15942	25.1
448.37564	37.8
452.64877	19.0
457.25626	66.7
457.27988	110.5
457.36749	5210.0
457.48581	12.2
457.6203	110.2
457.69385	16.0
457.80508	13.3
457.92584	53.1
457.99149	18.0
458.36807	374.1
458.453	6.0
458.6011	42.4
458.66153	16.0
458.88681	7.6
460.16483	50.1
461.31784	129.3
461.71075	7.2
461.827	93.1
461.90698	21.2
462.04974	205.1
462.14618	6.0
462.29013	31.4
463.38617	33.8
475.17374	39.4
475.33459	199.2
475.37708	4447.5
475.65613	17.7
475.72388	88.1
475.77658	28.3
475.79935	14.2
475.9126	41.2
475.94983	11.4
476.20404	65.0
476.32291	14.0
476.37848	518.4
476.63681	13.0
476.83154	19.1
477.35654	166.0
477.40225	14.0
478.32925	73.6
490.19803	15.3
491.29639	76.5
492.77371	83.9
493.1517	90.1
493.21725	40.3
493.27405	70.3
493.38522	2598.8
493.7207	67.5
493.82321	40.0
494.11731	10.0
494.35428	944.4
494.40128	466.3
494.68604	34.8
517.7298	28.8
530.71594	44.9
575.77832	8.4
581.27972	63.0
615.74982	19.8
682.17975	53.1
687.19464	64.3
801.56122	38.0
968.4035	45.4
1046.74438	35.5
1090.69446	35.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IGJ
PEPMASS=493.389404
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 58.0789; sirius atomic difference: 4C, 10H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IGJ
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IGJ
SCANS=2670
ADDUCT=[M+H]+
EXACTMASS=492.382104296875
FORMULA=N/A
SPLASH=splash10-057r-4986700000-86180bd9e6f4a1c3478e
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
38.96266	224.3
43.0174	155.5
43.29551	28.8
43.5546	17.1
45.05241	127.9
46.06572	860.7
55.05503	602.6
57.03178	92.8
57.07068	908.7
57.10747	11.0
57.2521	39.4
61.04101	23.0
67.05428	1006.1
68.05799	229.1
68.08585	10.0
69.07041	473.8
69.10158	7.3
69.23273	19.0
71.04879	452.3
71.08565	955.0
71.36115	14.4
73.06416	175.6
77.04037	33.7
79.05507	66.6
81.03241	34.9
81.06952	1890.6
81.13702	14.0
81.24144	62.1
83.0509	101.9
83.08559	1405.7
84.08593	32.0
85.02618	110.3
85.09666	17.7
87.03875	16.2
87.98161	91.6
91.0543	136.5
91.0817	9.0
93.06961	522.0
93.10571	14.1
95.08451	1222.8
95.2469	48.0
97.06509	315.2
97.10128	1205.3
97.16046	26.1
98.22263	57.2
99.04361	147.0
99.07967	131.2
99.10937	9.1
104.10249	117.0
105.06907	574.6
105.11524	7.0
105.23299	64.0
105.45611	23.0
107.08632	320.2
109.02784	88.2
109.06548	366.4
109.10107	1354.8
109.15491	35.3
109.18273	15.0
109.58336	45.5
111.08107	184.5
111.11446	211.1
111.23637	7.3
111.31181	148.6
113.09865	162.2
113.12391	14.0
115.46049	23.1
118.99599	59.0
119.08543	767.4
119.13293	18.1
119.4763	11.2
121.10173	564.0
121.7317	24.3
121.74485	38.1
121.77218	34.1
123.07817	261.4
123.11691	2009.7
123.27679	46.0
123.47181	13.3
123.51495	43.2
123.8235	30.0
125.05793	69.4
125.09599	349.2
125.12966	44.6
126.09595	23.8
127.03952	177.6
127.07388	452.3
127.11043	277.2
127.15134	8.2
127.50958	21.2
129.06987	99.9
129.08661	136.0
129.12617	80.0
129.35374	27.3
131.08531	474.9
131.12929	10.2
131.33629	46.5
131.35506	8.0
133.10043	989.9
133.23035	24.6
133.42055	23.3
133.5121	10.0
133.60387	5.1
134.10115	113.5
135.07803	365.2
135.11604	1072.5
135.16063	12.0
135.43973	22.0
136.12109	295.0
137.05946	74.3
137.09447	282.8
137.13031	431.0
139.07616	233.3
139.11162	254.9
139.14766	49.0
141.06715	135.4
141.0894	148.4
141.12822	176.0
141.3262	35.1
141.81029	61.0
142.1268	101.0
143.06985	208.6
143.08427	211.1
145.10127	327.6
147.07962	264.9
147.11626	96.6
147.81096	26.2
149.09566	150.1
149.13249	882.4
149.35815	12.0
150.03046	22.3
150.13487	265.4
150.17949	5.0
151.06306	77.0
151.11301	458.0
151.14731	264.0
152.18922	20.4
153.09103	212.8
153.12764	184.9
153.16463	8.1
155.07167	250.4
155.10449	154.3
155.13345	12.0
155.83377	20.6
156.97493	150.6
157.09822	117.8
159.08525	15.3
159.11816	169.2
160.11855	186.8
161.0957	12.0
161.13258	635.3
161.18175	6.0
163.05899	56.0
163.11002	207.3
163.14897	473.1
163.94839	55.0
165.09015	82.0
165.12579	250.7
165.16214	304.1
165.97092	47.4
167.10634	266.6
167.15199	6.1
168.14523	155.5
169.11891	185.3
170.99194	151.6
171.11826	148.5
173.02049	16.0
173.09525	85.8
173.13054	249.1
175.10944	113.2
175.14697	398.6
177.12585	314.3
177.16389	371.8
179.14273	72.6
179.17776	366.4
179.22775	6.0
179.76805	25.0
181.02484	123.2
181.12465	497.7
181.15359	172.9
183.11465	117.9
183.13902	377.7
183.37149	17.1
184.07352	385.0
185.09435	48.1
185.12953	72.9
186.13544	48.7
187.14787	510.7
187.20096	15.1
188.14514	48.9
188.71739	52.1
189.02313	36.5
189.1235	143.0
189.16451	589.6
189.52353	21.4
189.89925	30.0
190.22476	12.0
190.37273	37.4
191.10959	167.7
191.1431	70.7
191.1763	78.8
191.69061	19.6
192.10538	74.4
192.14751	67.9
193.02872	72.7
193.1219	243.6
193.15799	155.5
193.19304	66.4
194.56609	10.0
195.13651	548.1
195.17746	153.5
197.14662	29.1
198.03403	85.0
198.06938	7.1
199.14801	499.6
201.12706	356.3
201.16335	480.9
203.10345	74.6
203.14355	87.9
203.17924	543.6
204.04062	20.0
204.4882	79.6
205.12091	213.4
205.15633	242.2
205.1938	195.3
206.15799	97.1
206.20439	27.3
207.09949	105.3
207.13231	46.0
207.174	349.5
207.20708	195.3
207.26146	7.0
207.96365	79.0
208.1713	97.9
208.18454	36.0
209.15317	977.7
209.19058	144.9
209.54137	14.3
210.146	30.2
211.15079	67.1
211.16898	112.7
213.15443	124.5
214.05571	32.0
214.16449	143.2
215.14259	574.7
215.17603	369.0
215.79333	42.4
216.17763	79.0
217.15866	263.6
217.19356	410.6
218.19968	64.0
219.13489	91.3
219.17232	711.2
219.20596	163.4
221.06702	14.6
221.15268	501.6
221.18842	243.9
221.22006	140.7
221.37253	21.2
221.56091	50.4
222.18892	53.4
222.23076	95.5
222.78732	34.0
223.14813	181.6
223.16692	414.2
223.75847	8.2
225.14493	29.1
225.16397	141.1
225.18541	253.6
227.03632	159.4
227.17998	93.3
227.98523	64.3
229.15857	372.8
229.19203	76.5
231.13475	248.6
231.17308	286.2
231.2018	63.1
231.55634	66.4
231.7982	19.2
233.19095	198.3
233.22441	47.9
235.16628	318.1
235.20862	57.1
235.24504	40.1
235.9761	108.8
236.05048	54.3
237.08266	32.5
237.18414	313.7
237.22281	123.6
237.25288	16.0
238.16455	24.2
239.18222	80.1
241.04936	36.2
241.1534	139.3
241.19357	365.6
241.23593	32.8
243.12721	78.2
243.17177	139.2
243.20316	100.1
244.14706	64.2
245.15393	39.1
245.19183	184.3
245.22391	457.9
245.70708	16.2
247.17023	273.2
247.23961	240.6
247.29837	9.0
249.1452	126.2
249.17979	201.5
249.22543	65.3
249.25754	144.9
249.30399	7.0
250.22215	36.2
250.26013	21.4
251.20084	933.4
251.88031	29.1
255.1631	44.1
255.20659	80.4
257.15146	185.5
257.22528	140.2
257.29578	5.0
259.17007	57.9
259.20493	174.7
259.23926	175.7
259.37503	5.0
259.41614	12.0
260.20459	35.1
261.08948	87.2
261.11697	145.7
261.18442	73.6
261.21588	114.3
261.25107	65.1
262.22919	112.1
262.26947	9.2
263.17542	218.1
263.19751	391.0
263.2334	370.5
265.10468	30.4
265.21509	561.6
265.28107	8.0
266.21341	174.1
267.20853	202.4
269.03583	117.1
269.09198	5.0
269.22333	251.5
269.28015	9.0
270.15424	29.6
271.16714	58.2
271.19925	91.1
271.24091	374.6
271.30438	10.2
273.21289	30.6
273.25696	49.5
274.22321	16.2
275.1947	56.5
275.22501	102.2
275.27036	308.2
275.33414	11.2
277.21844	239.9
277.28903	40.3
278.16663	155.9
278.63135	49.9
279.09512	206.1
279.23163	1102.2
279.2894	19.0
279.39886	16.5
279.62668	12.1
279.66751	35.2
279.86459	16.8
279.92932	21.9
280.0542	54.4
280.23264	132.2
281.05939	54.1
281.22165	121.9
281.66043	38.0
283.24036	299.5
283.27786	69.2
283.91171	7.0
283.94061	9.0
285.18134	161.3
285.21722	185.2
285.25684	424.3
285.34882	8.1
285.63077	12.2
287.2374	237.3
287.2699	229.8
288.24033	28.0
289.18082	76.2
289.20377	47.2
289.55844	12.2
290.38177	30.2
291.23187	216.9
291.27167	134.1
292.35864	11.0
293.18295	66.5
293.20636	98.2
293.24548	257.2
293.31039	7.0
295.23502	67.2
296.12271	27.4
296.20605	31.5
297.08054	35.1
297.2258	256.9
297.27185	11.1
297.30835	12.2
298.26755	71.4
299.17609	30.3
299.23956	555.6
299.27618	156.9
299.53708	29.0
300.19788	105.3
300.26694	98.8
300.2901	36.0
301.15735	70.4
301.25104	303.1
301.28711	124.4
303.19009	115.2
303.23071	146.8
303.26508	157.6
303.30298	59.7
304.01901	55.4
304.27588	62.1
305.24313	252.3
307.13126	165.2
307.17642	22.4
307.26443	529.2
307.46121	12.0
309.09909	77.4
309.22031	255.4
309.62888	132.9
309.68875	13.0
310.21805	47.7
310.27289	60.8
311.26657	164.0
312.27466	155.6
313.21002	88.3
313.25464	351.3
313.72467	38.0
314.21643	65.6
314.29666	53.4
315.23151	377.1
315.26929	233.9
315.30688	120.3
317.24658	747.9
318.27457	11.3
318.48096	110.4
318.55371	15.4
319.19	194.2
319.22574	117.1
319.26193	133.0
319.29346	172.4
319.42084	15.8
319.83353	13.4
320.20062	43.3
320.24426	34.2
321.20825	71.9
321.27835	374.6
321.32816	39.1
321.36749	5.1
322.27444	72.0
323.27872	69.8
325.25244	279.1
325.36752	5.0
327.23035	450.5
327.27087	217.8
328.2381	95.8
329.24753	270.9
329.28537	287.6
329.56937	11.6
329.6723	17.0
330.27869	11.2
331.22488	34.3
331.26675	580.3
331.32462	59.4
332.05505	64.6
332.14087	142.2
332.19009	9.1
333.27734	403.2
333.59863	11.0
334.15442	87.9
334.18701	13.6
334.28503	10.0
335.15884	174.5
335.22192	6.2
335.26068	365.1
335.29745	236.0
337.17142	39.0
337.23557	51.6
338.15872	53.9
338.33679	162.2
338.59683	29.1
339.16031	40.2
339.27338	156.4
341.01715	116.9
341.24445	191.7
341.28452	601.9
341.36386	6.0
341.61115	19.3
341.88754	53.2
342.33792	19.6
343.04602	107.0
343.13614	12.0
343.26785	409.4
343.29752	233.0
343.34076	13.4
344.25967	127.1
345.24619	210.2
345.27646	657.9
345.34863	27.1
346.24176	22.1
346.27713	220.2
347.25876	89.0
347.29327	374.2
347.32852	182.5
348.26215	34.4
349.23993	50.9
349.30997	202.1
349.34454	184.1
351.15051	83.1
351.25275	122.3
351.3317	21.6
353.28244	116.3
355.26486	184.3
355.3024	141.0
357.27707	283.7
358.26398	70.1
359.25452	56.4
359.29276	300.9
360.30075	32.5
360.57767	35.2
361.26294	162.3
361.31177	36.1
361.37704	21.4
362.30405	71.7
363.138	16.7
363.25772	155.1
363.33188	37.5
364.25998	256.0
365.27655	98.1
365.29971	79.0
365.34027	59.2
365.38132	6.0
365.79333	23.0
366.81851	43.0
367.15167	85.2
368.28845	80.4
369.27478	243.6
371.2872	78.9
373.31134	221.9
374.3024	18.3
374.55136	10.0
375.2807	221.3
375.31387	72.7
375.85144	34.1
376.23648	46.6
377.26901	144.1
377.33896	122.4
377.77533	11.0
378.22214	146.9
378.28693	9.6
379.15567	39.6
379.23026	45.8
379.33374	65.2
382.48752	13.1
382.65079	19.6
383.29071	137.0
383.34494	10.0
384.29355	105.8
385.30652	197.7
385.35745	14.0
385.9649	14.9
386.3548	121.5
387.29132	78.0
387.3938	12.7
389.15799	147.6
389.28458	19.0
390.18393	37.5
391.07492	81.8
391.27011	196.2
391.32162	117.0
391.35858	628.9
391.45233	5.4
391.91003	56.1
392.21298	34.0
392.34613	174.4
393.29785	431.5
393.34311	90.0
393.80551	59.5
395.32309	51.9
396.29819	9.1
397.30298	119.7
397.34833	344.6
398.34769	93.2
398.96872	7.3
401.3299	27.8
401.36533	92.8
402.21091	22.8
403.16306	37.0
403.33319	253.3
405.19336	195.5
405.26752	6.0
405.29553	18.5
405.35779	28.3
409.16083	42.6
411.36362	297.2
412.36206	33.1
413.34192	303.4
413.48566	48.0
414.69574	23.6
414.9017	36.2
415.29843	50.9
415.35516	1344.8
415.42908	31.8
416.19336	18.5
416.23389	40.5
416.36273	250.2
416.4278	10.2
417.29657	91.9
418.3053	233.2
420.32666	44.9
421.34943	638.5
422.34894	85.1
423.32291	43.1
428.35638	117.3
428.42426	6.0
428.82156	33.1
429.27725	38.9
429.37186	2029.8
429.64044	13.0
429.81689	121.0
430.1698	17.1
430.37564	456.6
430.44943	10.2
431.35342	121.1
432.2489	66.0
433.23816	102.4
433.36472	153.2
433.84839	26.1
435.26172	124.1
439.35574	3535.2
439.5542	10.7
439.64145	13.0
439.82288	17.0
440.22708	21.0
440.26053	82.0
440.30597	6.2
440.35132	381.0
441.03436	23.1
441.34378	52.4
443.25821	86.8
443.34021	110.0
445.23645	69.4
447.3801	367.9
447.4404	13.0
447.49323	16.9
448.38568	62.5
448.85406	18.8
449.5332	30.2
450.33633	73.6
451.22198	69.1
451.85754	13.4
452.26419	87.5
453.26077	70.7
454.51019	21.8
457.26721	59.3
457.36627	2777.2
457.44208	36.1
457.52283	25.5
457.93945	26.1
458.21481	15.1
458.25204	35.8
458.37476	263.7
459.09363	32.0
460.17587	42.2
461.23462	5.0
461.29697	236.0
461.34906	89.0
461.47409	29.4
461.7124	16.5
462.20676	176.3
462.29251	230.0
462.57999	23.8
467.85114	72.9
470.15744	20.6
473.35425	57.8
474.89908	89.3
474.94855	11.3
475.37833	3562.0
475.48373	14.6
475.53549	32.2
475.84909	31.5
475.92834	30.2
476.38583	384.0
476.47473	24.0
476.58838	24.0
476.71277	51.2
476.86954	40.0
477.3053	209.5
477.38647	10.4
477.51538	44.8
478.19409	233.0
478.35205	18.9
478.53406	47.3
484.66553	108.2
491.23923	34.2
493.11411	38.7
493.21707	283.6
493.36334	1466.3
493.72278	28.2
493.75366	20.1
493.94608	8.2
494.07828	34.6
494.17255	18.0
494.22913	140.0
494.2619	138.4
494.33255	123.0
494.38211	122.5
494.79044	60.7
494.85928	25.1
495.41644	18.5
495.6875	33.9
496.15289	69.0
497.68848	31.1
506.35669	9.4
528.82684	12.0
537.36169	128.4
576.71381	173.5
576.80835	9.0
581.18103	41.3
627.03168	16.5
627.48102	47.0
794.81097	6.1
794.91937	30.4
800.65509	6.0
804.50745	81.4
829.11578	12.5
924.39966	20.0
1015.05627	12.6
1038.90771	47.0
1183.83862	9.1
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IGK
PEPMASS=493.389489
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 58.079; sirius atomic difference: 4C, 10H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IGK
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IGK
SCANS=2671
ADDUCT=[M+H]+
EXACTMASS=492.382189067925
FORMULA=N/A
SPLASH=splash10-054o-3776900000-2485e22863ee59f62c2d
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
38.96293	82.9
40.9617	17.1
43.0535	254.2
43.08202	14.7
44.05019	153.1
57.03374	47.0
57.07047	445.2
57.18354	32.3
60.07856	71.8
61.04111	78.2
67.05306	223.9
69.06962	620.6
71.08566	996.4
71.11732	17.2
71.31683	23.6
72.08007	191.1
73.04945	33.4
73.06596	41.6
74.09654	134.1
81.07034	677.5
81.11472	6.0
81.13078	21.1
81.22449	26.5
81.43775	6.0
81.49305	66.4
83.08608	285.5
85.02604	77.9
85.06523	156.1
86.09587	131.7
89.58595	23.2
91.0539	142.3
91.07476	18.0
93.07036	266.0
93.09869	7.8
95.08637	428.2
95.12431	17.4
95.13468	5.0
97.06364	147.6
97.10036	258.8
97.24585	13.0
97.44829	24.1
99.08041	738.2
99.78968	43.4
100.08295	57.7
101.05994	160.6
101.09673	8.1
104.10594	669.1
107.08588	91.9
107.14493	21.6
107.18576	30.2
109.10069	254.0
109.12666	10.6
111.07733	123.0
111.11541	161.5
111.1497	11.0
111.51283	227.7
113.09492	136.0
115.03683	65.1
119.08459	238.4
121.06181	104.6
121.1023	28.6
121.4721	13.3
123.07655	138.6
123.1161	248.0
123.19824	39.1
123.28019	63.0
123.48917	25.4
125.05878	29.6
125.09435	83.0
127.1109	70.6
129.05237	147.1
129.10448	5.2
131.08279	236.6
133.06494	155.1
133.09956	139.0
135.07953	302.2
135.11612	271.0
136.12082	46.9
137.09807	237.3
137.12956	386.4
138.99994	39.1
139.11024	64.0
141.12784	767.2
141.17206	39.6
145.09441	72.5
145.67465	33.2
146.07042	102.0
147.11545	392.4
147.72195	69.4
147.84848	40.3
149.09622	451.5
149.13316	236.6
151.07764	36.4
151.11288	94.6
151.15224	45.1
153.05237	97.5
153.09116	67.8
153.12704	104.9
155.14215	27.8
155.47986	14.7
159.07848	318.5
159.11504	476.0
161.09576	51.7
161.13225	256.1
161.20308	5.0
163.0589	40.8
163.149	563.8
163.18758	28.4
163.20543	8.2
166.16521	160.7
166.20277	8.2
167.13982	94.4
169.13196	113.5
171.09579	57.7
171.14163	144.4
171.17111	20.6
173.12509	34.9
173.48219	5.0
175.14841	426.6
177.12415	43.1
179.08327	101.0
179.14006	140.3
179.18037	6.0
181.15854	212.2
181.21695	12.0
183.1689	69.4
184.07158	181.2
184.12032	13.1
185.07657	65.8
185.13496	167.7
187.14767	166.0
189.16109	236.3
189.50186	9.0
191.14427	144.0
191.17505	43.0
192.10876	69.0
193.15558	35.3
195.11472	22.1
195.13976	23.0
197.12817	114.8
197.15048	89.0
197.18881	81.0
198.14217	29.0
199.14644	304.2
199.16811	195.1
201.16074	351.8
201.41115	8.3
203.13824	166.5
204.02493	25.0
205.15654	27.8
206.16144	39.4
207.06746	38.9
207.14023	167.7
207.20633	40.1
208.13957	20.5
209.14735	162.7
210.15047	48.3
212.17279	42.3
213.01822	36.1
213.12134	45.6
213.15872	113.0
215.14424	127.5
217.12885	34.6
217.15472	146.0
218.19287	42.0
219.14313	255.5
219.20959	353.2
220.27094	36.6
221.15089	143.0
221.20093	7.0
223.06758	85.2
223.16664	389.4
225.03961	23.0
225.09784	141.0
225.12346	58.5
227.17694	231.3
229.15344	50.0
229.19142	114.8
231.17528	82.1
233.11322	84.0
233.15344	28.5
233.18814	136.2
235.16748	204.5
236.21097	74.4
237.07478	157.2
237.14232	131.7
237.18469	137.1
237.22543	88.3
238.22746	76.1
239.14711	120.1
239.16394	176.3
239.23502	22.1
240.07037	125.8
240.09616	60.5
241.18985	271.3
242.18896	39.0
242.62753	9.0
242.99855	42.5
243.17703	52.0
243.20934	277.6
245.15424	273.0
245.18677	116.6
247.58182	27.1
249.1801	207.3
251.1183	68.2
251.1983	165.4
253.1889	102.7
255.20802	157.9
257.22464	226.2
257.78708	46.9
258.22385	185.1
259.23398	24.1
261.11386	81.3
261.18591	147.5
261.22021	99.0
262.21689	20.5
263.20074	146.2
263.23413	104.6
265.14261	90.3
265.19244	110.5
265.21729	288.0
267.20316	152.3
269.151	81.0
269.22995	61.6
269.25775	8.9
271.19907	56.5
271.24066	379.0
273.18497	82.0
273.22357	55.9
273.25952	109.1
274.26108	29.1
275.19498	286.1
277.09589	23.3
277.22076	186.1
279.23148	182.5
281.21558	66.3
281.24823	43.4
282.02112	15.8
285.24893	112.7
285.74713	38.3
287.20105	105.2
287.26587	165.0
287.97964	34.5
288.23969	91.1
288.27441	14.0
289.17273	41.7
289.21948	109.3
289.24863	106.8
291.12225	143.0
291.22559	251.6
291.27982	10.4
291.84656	45.6
293.20923	146.5
293.23727	97.9
294.19131	70.1
294.24539	11.6
295.23145	403.8
296.31253	29.4
297.2074	96.5
297.258	57.0
299.23541	59.7
299.26672	225.7
301.04843	85.0
301.22043	49.6
301.25458	142.2
301.28592	79.4
303.22336	56.9
303.26639	54.4
305.05383	36.0
305.24792	319.5
305.28165	121.6
305.68195	8.0
307.23965	139.9
309.23483	22.6
311.26947	234.3
312.01483	143.5
312.2413	56.4
313.21405	82.0
313.24985	144.4
314.25366	9.1
315.229	88.8
315.26404	74.7
315.33929	14.5
315.98224	31.1
317.14813	132.7
317.20197	121.1
317.24411	237.1
317.28442	19.0
317.95416	145.2
318.08975	34.5
318.21936	74.7
318.28668	55.1
319.19669	162.8
319.25916	194.7
319.30777	22.4
320.2739	28.1
321.25827	108.4
322.30746	108.4
323.25046	169.4
324.27612	32.7
325.25275	128.4
325.29086	7.1
327.2243	256.1
327.26907	318.0
328.23907	10.0
328.69986	60.6
329.16052	176.1
329.28009	87.4
329.73398	10.1
331.25616	72.1
331.29147	137.1
332.25583	18.2
333.14746	157.6
333.27631	86.2
334.14444	57.3
334.27451	99.4
335.29001	27.2
337.24915	19.9
339.27011	112.3
341.01419	202.7
341.24982	181.1
341.27896	275.3
343.19296	35.6
343.26205	1127.5
343.3284	25.4
344.01682	36.7
344.26819	30.4
345.23798	5.2
346.24277	97.7
347.25858	59.6
347.29294	60.1
349.27509	31.0
349.33322	43.5
351.2634	228.8
355.26086	180.0
355.29376	132.1
355.34042	15.2
357.21753	41.8
357.27124	72.2
357.35254	7.3
359.25961	162.7
359.29385	527.2
361.26907	217.7
361.30695	357.6
361.33728	123.2
363.21027	48.9
363.24307	66.2
365.27975	8.0
365.31763	48.0
365.34415	9.4
366.26407	29.5
369.27518	71.0
373.31451	146.9
375.27655	76.3
375.96402	49.9
377.26248	271.4
377.33289	76.1
378.30096	17.1
379.27216	72.2
383.28897	35.3
383.32422	31.8
384.30066	44.9
389.20126	74.5
389.26285	54.7
391.22253	109.0
393.32089	47.0
393.35648	80.6
399.32971	41.2
401.29385	116.7
401.34085	168.3
401.40329	6.0
405.306	203.3
405.37228	270.2
405.46829	7.3
407.04581	19.2
411.3548	202.7
412.35919	52.3
412.48727	5.0
413.33548	109.0
413.37228	142.5
414.33981	41.3
415.35626	115.6
415.4534	58.0
417.22742	152.0
417.32645	53.6
419.30444	54.7
419.34988	42.0
421.34271	254.0
422.2691	139.7
425.25671	80.2
425.3078	7.6
426.74997	118.5
427.31589	15.1
428.23019	31.4
428.8053	22.2
429.08612	57.0
429.36884	710.7
429.43198	26.2
430.08838	128.1
431.26477	41.9
431.3439	51.0
432.16031	11.3
432.34879	24.2
433.267	16.1
433.36105	280.0
433.44083	9.0
437.64291	10.1
439.35651	1220.4
439.49271	17.4
439.82083	32.9
440.12424	19.4
440.36545	38.2
440.89355	10.0
447.08621	64.2
447.37476	113.2
448.32883	5.0
450.35004	86.1
455.3512	28.0
457.28973	107.1
457.36459	2824.9
457.44403	30.9
457.60245	11.1
457.8703	33.1
458.37726	108.2
458.4809	6.2
459.33749	68.2
461.29749	52.4
462.18921	76.8
463.12015	76.6
473.35327	135.1
475.37573	2554.1
475.51651	12.0
475.90298	22.1
476.06265	31.1
476.13541	20.2
476.30591	26.0
476.37958	240.3
476.49985	33.8
484.3811	80.3
490.01016	46.6
493.08746	49.1
493.17361	68.4
493.23431	127.3
493.29721	157.3
493.3858	1626.0
493.52805	32.9
493.59375	26.2
493.77747	34.2
494.13	26.0
494.20786	7.0
494.35983	1323.6
494.42407	100.7
494.69473	63.2
494.80344	42.1
495.46167	36.2
495.6463	27.1
496.09055	13.8
497.34457	58.4
522.72424	14.1
593.42999	61.0
663.00037	235.5
663.09222	20.4
776.23029	19.1
778.92615	7.0
783.54553	50.5
797.297	52.6
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IGL
PEPMASS=493.389489
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 58.079; sirius atomic difference: 4C, 10H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IGL
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IGL
SCANS=2672
ADDUCT=[M+H]+
EXACTMASS=492.382189067925
FORMULA=N/A
SPLASH=splash10-05wk-4966500000-a0a71bf69bb535accebe
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
43.017	109.8
43.05457	633.9
43.08282	21.0
44.04995	113.3
46.06496	307.7
47.07026	200.9
55.05433	572.8
57.03312	96.2
57.0697	592.7
57.23086	59.1
57.43385	24.2
58.03707	158.7
66.69534	19.0
67.0544	1062.5
67.08504	30.0
67.32335	7.6
67.69024	25.4
69.03297	65.0
69.06997	1914.1
69.10123	63.7
69.33524	11.1
70.06925	93.2
71.05016	120.3
71.08524	1273.9
71.55195	13.1
79.05345	279.7
81.02716	23.0
81.06975	2857.6
81.39744	28.6
82.07919	10.2
83.04929	69.0
83.08461	1105.2
83.22421	44.6
85.02744	598.8
85.06452	113.2
85.10065	318.2
86.09964	136.9
87.69856	21.4
91.05498	183.0
93.06956	445.9
93.11716	6.0
93.60439	12.4
93.64935	59.9
95.04775	177.1
95.08518	2198.4
95.24667	14.0
95.47112	21.1
97.06289	289.9
97.10025	1913.6
97.43532	26.9
97.52383	20.0
99.04221	326.7
99.0802	423.8
99.70007	18.2
101.02132	92.8
101.05938	65.8
101.45396	47.2
103.03764	198.3
103.06656	7.3
104.10879	62.1
105.06894	635.0
105.10777	22.0
107.04901	30.1
107.08586	754.7
107.13178	21.2
109.06516	101.8
109.10095	937.1
109.14603	12.0
109.27633	83.8
109.29868	6.1
109.31686	40.0
110.927	64.4
111.04279	49.4
111.08093	662.0
111.11649	506.8
112.12256	84.9
113.05775	89.2
113.09499	327.1
113.14712	10.7
115.07381	144.1
115.64114	39.5
115.9558	24.9
117.06982	344.0
117.47371	42.0
119.08584	1253.3
119.48882	68.8
119.51282	8.3
121.06415	512.9
121.10065	831.0
123.07918	671.9
123.1166	2221.3
123.36784	20.0
124.11803	103.8
125.05802	137.4
125.09487	304.0
125.13453	162.4
125.1567	13.0
125.30815	59.4
125.33323	19.9
125.53381	27.2
127.07486	328.8
127.11285	8.1
129.0526	240.6
129.08656	138.4
131.08397	350.0
131.11559	17.4
133.06448	300.9
133.10129	350.3
133.25462	36.0
134.10396	299.6
135.08385	439.3
135.1165	1324.7
135.16748	60.9
137.05885	537.5
137.0961	277.0
137.13206	1579.0
138.10605	16.8
139.07446	619.9
139.11	186.2
139.15016	106.4
139.57756	10.2
141.07193	112.5
141.09106	213.0
141.12578	729.3
142.12738	102.1
145.06673	27.0
145.09892	252.1
147.08058	37.6
147.11566	533.9
147.5368	42.0
147.67944	8.0
149.05676	98.9
149.09496	235.6
149.13193	1036.6
149.17657	40.2
149.27271	11.0
151.07312	242.0
151.11061	350.6
151.14885	323.9
153.08899	221.3
155.08678	5.2
155.14609	87.4
157.09837	503.6
157.11795	302.2
159.11465	287.8
161.09483	145.9
161.13036	640.6
161.36658	34.1
163.1124	972.9
163.14737	557.6
163.19441	13.3
163.21504	7.4
163.57399	30.0
164.1088	157.3
164.14665	9.0
165.08876	110.1
165.12714	713.5
165.16322	156.9
165.21034	10.2
167.10509	390.0
167.14592	40.4
167.62161	9.9
169.10136	302.2
169.1209	439.3
170.10023	34.4
171.11499	418.3
171.13759	131.8
171.17004	13.7
171.27229	26.4
173.08899	97.2
173.13177	438.3
173.28586	13.8
174.13602	205.5
174.252	24.4
175.01076	101.0
175.11061	86.6
175.14584	1066.0
176.14496	23.3
177.08775	60.3
177.12578	319.5
177.16371	220.4
177.62634	23.3
178.16527	99.4
179.10384	229.9
179.1403	625.8
179.1781	133.0
179.80476	20.2
181.1207	592.6
181.15962	47.1
181.87643	25.2
183.11301	194.0
183.1396	209.1
184.01849	19.9
184.07312	92.0
184.10388	6.5
185.13246	207.4
187.00157	33.3
187.10828	232.3
187.1483	380.0
188.18129	35.2
188.22951	37.4
189.0833	13.2
189.12761	62.3
189.16292	340.4
189.19925	12.0
190.01808	7.1
190.1647	136.5
191.10825	76.5
191.14258	560.8
191.17712	253.1
192.11676	64.6
192.14296	33.5
193.12383	223.2
193.15785	104.5
193.19026	34.8
193.26656	12.4
193.64488	26.0
195.13814	687.2
197.12952	114.9
197.31093	17.7
197.4431	11.6
198.12834	54.3
199.0656	258.6
199.14481	411.9
200.14532	73.7
201.12733	108.9
201.16167	569.4
201.31206	27.0
201.61311	25.0
202.13029	134.7
203.10323	42.9
203.14082	253.8
203.1769	329.4
204.14516	60.2
205.11304	143.0
205.15846	289.1
205.19183	197.2
205.23882	12.0
205.46837	15.4
205.63861	6.4
206.15829	93.7
207.11212	99.4
207.13849	276.3
207.17471	126.0
207.21034	193.3
207.33659	13.0
208.13928	19.9
208.63538	35.2
209.101	30.0
209.15154	493.6
209.18407	68.1
209.22803	50.2
209.52556	24.1
210.10776	103.5
211.10788	74.5
211.14798	261.1
211.29697	33.1
212.23555	133.0
213.16454	325.3
213.21631	9.0
215.10953	22.8
215.17834	287.9
215.24393	10.4
215.81932	6.1
216.14581	120.2
216.17885	11.0
217.16042	309.3
217.19101	63.2
218.16026	111.0
219.13547	634.4
219.17056	312.0
219.20602	197.8
219.43074	18.1
221.10175	60.9
221.15373	402.5
221.19031	324.4
221.32979	16.2
223.16821	464.9
223.2076	26.1
225.1657	194.0
226.16832	60.3
227.02753	121.6
227.14297	432.4
227.17365	229.3
228.03635	24.4
228.18066	44.0
229.12155	108.2
229.15927	241.0
229.1933	237.9
231.13289	156.1
231.17302	405.3
231.20856	198.1
231.23825	28.0
231.2598	6.0
231.33806	5.1
233.14542	217.2
233.18672	143.6
235.16647	378.3
235.24623	36.4
235.29561	27.2
236.15868	143.6
236.19238	17.4
237.08186	139.9
237.12802	95.4
237.16075	52.1
237.18558	1094.8
237.54649	39.8
239.80832	22.6
240.17639	168.5
240.23355	6.0
241.16367	68.0
241.19136	119.2
241.62657	12.1
242.1945	19.3
242.89091	8.1
243.13829	89.7
243.1786	235.7
243.21068	254.6
243.28337	6.2
245.15332	510.5
245.18237	153.5
245.22626	86.7
245.39807	20.3
246.22807	267.4
247.02547	56.6
247.05611	13.4
247.16757	98.8
247.19984	122.1
247.24016	117.7
247.29752	40.1
249.18448	447.6
249.25085	42.2
249.65463	19.2
250.2601	134.8
250.29257	6.2
251.19984	929.1
251.2401	95.1
251.44926	18.8
252.49792	32.0
253.19647	192.7
254.20523	65.0
255.06523	114.4
255.10178	10.0
255.35735	26.1
257.15796	89.9
257.19049	279.5
257.22598	196.8
257.52362	17.2
259.15878	167.5
259.2056	173.2
259.23425	105.0
260.16754	119.1
260.20334	23.0
260.84348	32.4
261.04556	174.6
261.10675	12.5
261.18237	425.3
261.22308	167.2
263.20193	319.8
263.23572	253.7
263.27112	53.9
264.26953	28.1
265.17535	69.3
265.21545	1180.8
265.40704	49.0
266.22281	104.4
266.99573	17.1
267.17862	112.3
267.2074	205.0
268.08215	18.0
268.13376	71.3
268.21323	52.0
268.33279	35.2
269.22318	128.8
271.16647	258.0
271.20383	218.6
271.2355	82.6
271.3335	40.2
273.18094	221.4
273.22482	185.0
273.25134	71.5
274.25433	84.8
275.17197	122.2
275.21509	48.1
275.26456	108.7
275.63913	37.1
277.06653	97.3
277.08719	64.8
277.21353	220.9
279.23254	587.1
279.54428	21.2
279.73578	28.3
280.23853	212.0
280.30322	9.0
281.18796	233.7
281.22125	241.4
281.24472	177.0
282.2316	44.1
283.20538	56.9
285.17761	72.5
285.22165	104.3
285.25958	71.1
286.25647	111.7
286.55908	21.2
287.23813	224.9
287.27368	80.6
287.33078	10.0
288.20395	103.0
288.23318	48.1
289.20926	241.0
289.25775	210.5
290.89111	28.7
291.14545	31.2
291.23193	725.7
291.29825	8.1
293.24741	1141.4
295.2063	27.2
295.24219	15.2
296.20511	54.4
297.06763	58.9
297.22464	214.0
297.25604	75.4
299.1983	204.0
299.23706	952.8
299.31204	12.7
299.63925	10.7
300.13989	173.9
300.23538	102.8
301.15289	191.1
301.25284	258.9
301.28253	181.9
303.19443	79.0
303.22983	223.0
303.26935	81.7
303.30533	82.5
305.20724	222.3
305.24982	165.3
305.27661	94.3
305.31741	30.2
306.09018	38.0
306.245	106.4
307.14017	159.3
307.26025	520.8
307.42346	47.1
307.75281	9.1
308.23828	71.6
309.21851	85.0
309.24908	249.8
309.88226	6.1
310.5882	34.3
311.23743	89.1
311.27319	68.8
311.36884	12.2
312.24908	44.8
312.74011	18.4
313.21521	175.8
313.24957	164.1
313.29343	116.8
314.89496	30.9
315.16	23.0
315.23303	514.8
315.29758	187.2
316.23566	65.0
317.24832	1802.6
317.72061	116.0
318.97629	78.5
319.19211	49.0
319.23196	195.7
319.26266	387.8
319.48459	24.3
320.27985	32.0
320.30884	56.0
321.24304	162.9
321.27426	145.6
321.32748	34.8
322.12564	137.2
323.18759	75.0
323.23547	118.4
323.26831	61.0
324.25879	99.5
325.24631	148.1
327.16895	33.5
327.2308	957.5
327.26434	584.1
327.36194	10.2
328.2305	123.2
329.24524	1029.9
329.28214	170.3
330.5524	19.6
331.21335	83.0
331.26535	514.7
331.32471	65.2
333.24463	365.2
333.28003	753.2
335.13464	28.0
335.25845	637.0
335.78033	19.1
337.16553	52.7
337.20712	53.2
337.24841	248.2
338.26294	17.1
339.16168	128.6
339.2641	158.6
339.34476	59.0
340.57593	46.1
341.24451	688.0
341.28223	942.8
341.4108	46.3
342.25931	12.0
342.28503	54.0
343.26392	351.2
343.29742	216.8
344.2261	75.0
344.2579	66.8
345.24231	885.7
345.27832	479.0
345.71735	38.4
346.19122	75.6
346.27759	100.2
346.3309	7.0
347.2626	160.6
347.29169	221.8
348.25693	25.0
349.00888	13.0
349.30673	155.1
351.24435	288.2
351.26511	274.9
351.3085	83.2
351.69791	65.1
352.25433	106.0
355.04507	20.2
355.25967	261.1
355.30408	73.9
357.28171	457.0
359.11768	102.1
359.24988	32.1
359.29388	593.4
360.2894	72.1
361.16907	127.5
361.27472	211.6
361.30325	250.0
361.37573	7.0
363.16754	35.1
363.25101	825.0
363.32275	59.1
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364.32086	53.4
364.43533	14.3
365.22903	82.7
365.26764	75.2
365.31836	219.6
369.2803	161.0
371.29132	60.7
372.34537	19.2
373.27396	112.1
373.3132	38.8
373.34457	127.4
373.9646	29.2
374.32089	24.3
374.35315	19.4
375.28735	201.0
375.32327	53.1
375.53317	14.0
376.28104	25.0
377.25534	46.3
377.30215	137.2
377.3392	123.3
378.29425	94.0
379.11328	50.0
379.29123	187.8
379.35464	99.4
379.51227	16.7
380.26382	39.3
381.26709	205.6
383.28516	88.7
385.30704	74.3
387.28192	45.6
389.34235	89.4
391.28351	39.1
391.35672	1664.7
391.69962	33.7
391.71579	31.2
391.90906	61.1
392.13974	37.6
392.35834	207.2
393.29678	175.0
393.34857	135.0
393.62454	17.2
394.34967	108.1
394.39566	8.2
397.31061	41.8
397.34875	174.7
398.34103	24.3
398.38623	35.7
399.30612	66.0
400.74213	77.0
403.30331	64.7
403.33395	145.8
404.33801	129.9
404.4122	10.2
405.2984	158.8
405.36932	162.5
408.31857	120.2
411.36038	330.7
411.84662	20.5
413.34	114.1
414.25281	63.6
414.35233	88.6
415.35535	1555.0
415.4274	22.2
415.53699	48.3
415.56305	38.6
416.35641	125.3
417.08401	18.0
417.29993	46.5
417.35934	43.1
419.35776	25.4
420.23529	21.4
421.34952	515.6
421.8681	17.7
422.35635	291.0
422.55106	8.7
427.81323	43.4
429.08511	38.2
429.1373	14.4
429.33398	106.4
429.37198	836.6
429.66412	62.3
429.6846	27.0
429.76379	8.0
430.3912	10.1
430.6438	26.0
430.93765	54.1
431.29913	6.2
431.34894	118.4
433.10089	22.1
433.35764	117.1
434.37555	44.6
435.26025	45.2
439.27524	53.0
439.31168	140.3
439.35605	3249.0
439.45639	22.0
439.53485	108.0
440.23679	5.0
440.3638	679.6
441.3714	98.4
443.2298	51.3
444.35431	84.0
445.12073	186.2
447.37296	288.7
447.41763	28.8
451.21347	33.8
452.16058	81.7
453.28522	29.1
457.36526	3703.0
457.54385	15.5
457.60181	13.5
457.70688	24.1
458.01941	22.0
458.08279	12.9
458.23206	53.0
458.29657	35.2
458.3765	470.5
458.64481	26.3
459.32324	68.1
461.17078	79.8
461.29065	459.6
461.34607	23.1
462.20044	443.3
462.24319	111.0
462.29691	104.6
462.84872	21.4
463.33444	24.2
473.35773	47.1
475.23798	45.6
475.37808	3491.1
475.45776	26.2
475.55197	70.6
476.05499	32.2
476.22366	162.6
476.37598	459.5
476.42923	65.5
476.48032	10.1
478.19702	143.3
479.1987	39.1
485.81696	37.2
492.29996	23.1
493.21112	272.0
493.2352	156.2
493.28058	246.0
493.33948	716.6
493.38422	1345.8
493.47455	49.4
493.78873	17.8
493.82117	21.1
493.96039	65.2
494.22635	469.6
494.32327	117.7
494.34775	90.1
494.40857	81.0
507.35025	121.8
524.36383	16.6
528.60095	13.4
609.60083	32.4
658.64893	10.2
732.89856	55.4
801.52753	42.1
802.63055	27.7
807.49719	69.7
812.06226	7.0
819.23999	27.1
852.3739	21.1
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IGM
PEPMASS=493.389506
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 58.079; sirius atomic difference: 4C, 10H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IGM
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IGM
SCANS=2673
ADDUCT=[M+H]+
EXACTMASS=492.382206022135
FORMULA=N/A
SPLASH=splash10-05s0-4987600000-3d1a828e2ac1cd8d45bf
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
39.00058	29.0
41.03346	32.0
41.14231	61.1
43.01759	93.6
44.05028	247.4
46.06415	255.3
46.09255	14.2
47.06815	131.0
53.0371	184.1
53.06852	8.3
55.05423	498.0
55.08125	10.1
57.06936	491.2
58.9604	146.0
59.0476	84.2
65.03706	113.6
67.05447	1071.6
67.15558	37.9
69.07058	1221.9
69.10581	17.4
71.08633	443.9
71.20473	63.3
72.0536	73.4
75.04421	49.0
79.05363	154.0
79.08311	8.2
81.06993	2058.8
81.10497	52.4
81.40693	19.4
81.6132	35.5
83.04958	88.0
83.08344	579.5
83.11613	20.0
83.14005	6.0
83.29299	33.9
85.02831	441.1
85.06286	230.2
91.05486	418.7
93.06981	649.7
93.1129	9.3
93.13209	82.9
95.0853	869.3
96.08762	65.8
96.67916	51.9
97.06456	226.0
97.10004	644.3
97.15215	5.2
99.04199	61.8
100.08351	79.0
103.03821	47.0
104.10513	35.2
105.0677	140.8
105.09043	41.8
107.08558	544.2
107.33743	13.1
107.94849	14.3
108.08735	199.4
109.06172	77.8
109.0983	313.9
110.07396	40.6
110.1032	407.8
110.13689	10.1
111.04314	227.6
111.11657	143.0
111.24545	12.0
113.09499	143.0
114.09958	100.2
117.07045	134.7
117.10123	6.2
119.08533	337.0
119.10789	21.1
121.06242	192.5
121.10132	239.3
121.13172	13.0
123.11614	731.5
123.26849	19.3
124.11911	113.9
125.05936	269.2
125.0944	177.1
125.13336	122.0
127.07548	115.9
131.08441	104.0
133.07855	40.1
133.10135	1131.9
134.10464	255.7
134.16498	10.9
135.07999	49.7
135.11705	232.6
135.20265	5.6
135.29372	12.6
137.05968	398.1
137.1071	10.6
137.13036	574.9
137.17868	11.1
137.64148	9.4
138.06639	108.5
139.07065	68.0
139.11063	121.2
139.14539	198.0
139.17024	71.0
139.19635	9.2
141.0576	34.0
141.08965	26.7
141.12602	230.1
143.08032	50.1
143.10779	271.1
144.32573	21.4
144.45117	13.6
145.06422	89.7
145.09758	261.8
147.08128	68.0
147.1163	424.5
147.1606	6.1
147.38531	37.8
149.13351	186.6
151.075	93.4
151.11055	211.1
151.14568	10.2
151.34596	82.0
151.49506	9.1
153.08818	129.4
154.0079	46.6
155.08458	78.6
155.11153	7.2
155.14333	234.4
155.1898	8.0
157.08435	243.9
157.10361	116.9
158.10486	34.1
158.29854	26.1
159.07378	30.1
159.11771	398.3
159.13519	185.8
159.48309	67.9
160.11652	56.6
161.05711	92.0
161.09445	150.9
161.13142	801.5
161.31026	9.6
161.38319	24.7
161.57259	17.6
163.06447	22.5
163.11078	272.7
163.14879	601.0
163.21443	13.0
165.09297	206.9
165.12433	212.0
165.16426	424.3
167.10477	392.6
168.0795	5.1
168.11125	83.3
169.09651	57.0
171.10211	286.2
171.11513	228.7
171.15968	8.4
172.1032	185.3
172.98915	403.0
173.05792	10.2
173.09502	221.0
173.13182	317.5
173.4407	29.7
174.91872	39.3
175.11008	80.2
175.14726	306.3
175.20013	6.1
177.08383	39.3
177.12775	301.0
177.16258	111.6
177.90788	20.5
179.10481	97.1
179.14325	203.6
180.14391	197.9
180.17087	27.4
181.12263	64.2
181.15703	467.5
184.01814	113.0
184.1684	149.0
184.81772	5.5
185.0806	25.0
185.11133	57.1
185.13243	79.0
187.14536	317.0
189.12662	233.8
189.16353	454.9
189.36737	16.1
190.16447	173.2
190.20551	10.3
191.14182	276.4
191.17845	126.7
193.02667	20.6
193.12196	105.9
193.15672	47.4
193.19212	108.0
195.1368	324.5
195.16866	20.0
195.20694	153.3
195.50424	37.3
196.1458	40.1
197.1324	62.5
199.14769	25.9
200.01372	205.9
201.16161	281.8
202.58286	21.1
203.13846	115.8
203.17783	348.0
203.21938	14.1
204.19815	17.8
204.9561	68.1
205.12033	63.0
205.15826	147.2
205.19656	408.7
205.24246	8.2
206.19934	74.0
207.17337	558.5
207.51263	11.0
209.15569	455.4
209.19025	173.5
209.92459	48.0
211.11339	81.6
211.63564	58.0
211.90898	27.0
213.11552	32.0
213.16318	341.1
213.57777	16.1
214.16315	200.1
215.1087	39.1
215.14273	228.7
215.72302	14.7
216.04799	124.9
216.34119	8.2
217.15935	304.7
217.19539	167.7
218.15576	32.2
218.97484	62.7
219.1409	195.6
219.17473	490.0
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221.15736	195.9
221.19215	196.0
221.21939	101.4
222.1028	14.5
223.09085	125.3
223.13063	60.8
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224.14911	23.8
225.12622	137.6
225.16273	117.8
225.19812	7.0
227.06931	29.1
227.17928	41.3
229.12447	68.3
229.15379	312.4
229.19118	34.0
231.00731	17.4
231.14006	106.8
231.17316	197.0
231.20848	320.3
231.26491	6.0
231.60878	6.0
233.15401	177.4
233.18816	402.9
234.02142	22.0
234.15948	76.6
235.16901	531.3
235.20552	381.5
235.23871	214.5
237.07243	187.6
237.18454	195.0
239.13817	77.0
239.17955	30.6
241.15793	67.3
241.19514	140.2
243.13258	31.4
243.16875	10.2
245.14983	234.6
245.19028	54.1
245.22577	190.2
247.14745	90.5
247.17053	264.7
247.20944	88.6
247.23244	46.9
247.30574	39.6
248.20844	15.1
249.14075	107.2
249.17557	144.5
249.2186	284.3
250.76674	22.0
251.19846	857.7
252.32762	13.0
253.15326	120.8
253.19148	242.2
255.16995	42.5
255.21086	139.2
255.28607	5.0
257.15109	40.0
257.19229	52.3
257.22327	120.3
258.19742	71.1
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259.20328	125.9
259.23962	100.1
260.17136	42.7
261.12775	133.1
261.18759	156.1
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263.20444	239.1
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264.18573	16.0
265.21655	436.4
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267.11411	113.6
267.1666	54.6
267.21323	50.4
268.08514	109.1
269.13773	15.6
269.1937	102.0
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270.23093	138.8
271.0954	72.9
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271.25089	123.9
273.1843	59.0
273.25513	54.2
275.19858	163.3
275.24057	58.7
276.45508	43.3
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276.55109	38.7
277.21451	138.8
279.15219	77.0
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280.02814	17.0
280.22626	92.0
281.18869	107.5
281.22437	242.6
283.16312	62.3
284.20303	19.3
284.24408	89.4
285.18976	117.4
285.21808	165.2
285.26166	5.1
285.63092	28.1
285.91586	90.3
287.19818	55.2
287.23898	166.1
287.27142	180.8
287.62079	15.0
289.04858	96.6
289.25284	178.1
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290.26346	20.1
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291.81955	13.2
293.00763	66.7
293.21518	26.1
293.24692	757.1
294.24622	50.3
294.46106	20.0
295.24518	118.1
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296.24896	62.2
297.25427	51.2
299.20013	58.0
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299.26498	99.0
300.23343	71.3
300.48917	38.8
301.14542	79.8
301.25003	302.8
301.30453	6.2
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303.26849	127.2
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305.24225	416.8
305.48358	34.5
306.49857	15.2
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313.6799	30.8
314.16437	13.2
315.01956	30.3
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315.2619	136.9
315.90887	38.1
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317.24789	971.8
317.2753	519.9
317.37497	8.4
317.74741	8.1
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319.26376	158.2
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321.3129	109.2
321.34668	18.0
322.25305	59.1
323.17578	17.1
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325.25742	102.1
326.21585	82.1
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327.31177	74.6
327.5488	25.4
327.63165	42.1
328.24133	38.3
328.27301	62.2
329.24631	482.8
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329.35559	20.3
330.25302	140.5
331.25946	110.0
331.54138	36.7
332.27618	54.5
333.2373	64.1
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334.28073	174.7
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335.2572	139.2
335.28912	201.8
336.22531	54.0
336.25989	135.1
337.17789	17.1
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338.25986	29.2
338.30902	142.1
338.36664	7.4
339.26801	145.1
339.67841	42.3
341.01382	108.6
341.24194	524.6
341.28146	201.2
341.4184	17.1
343.26102	140.5
343.30435	113.0
344.0322	56.0
344.22836	164.9
345.24222	557.0
345.27048	250.3
345.31192	110.7
345.65958	15.3
345.76422	11.8
346.23898	224.7
347.26035	237.9
347.29016	112.0
348.25714	48.5
349.17352	110.0
349.22363	45.2
349.27982	89.1
349.31003	52.4
349.67645	33.6
350.23376	55.8
351.25732	110.8
353.82642	62.3
355.26138	186.4
355.2962	244.3
355.3298	103.1
355.81921	37.1
357.27957	340.3
359.25955	164.7
359.29248	439.5
360.28979	45.1
361.14932	55.1
361.27567	56.8
361.31076	135.3
361.64166	14.3
363.24884	426.5
363.27774	176.0
363.4162	5.0
364.18604	73.3
364.24533	21.1
364.28488	68.1
365.27811	68.7
366.62762	54.2
368.23859	18.8
369.2818	96.3
371.28824	163.0
373.29938	16.2
373.33853	76.3
373.36285	53.8
375.31073	229.7
375.76324	38.6
375.84021	21.8
376.3273	68.2
377.26508	198.0
377.3421	181.5
379.15317	76.3
379.2879	198.1
379.33847	100.1
379.96173	8.0
380.29355	17.1
381.25757	25.3
381.27786	16.2
381.69244	26.1
381.80777	41.0
383.93561	64.2
386.34872	122.5
388.28354	39.3
390.30908	61.4
391.28003	280.2
391.35416	937.0
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393.09509	17.1
397.30457	32.2
397.34732	145.0
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399.3324	44.1
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403.18033	49.6
405.1976	20.5
405.29941	194.3
405.55463	13.4
406.25476	119.5
411.35785	103.8
412.04459	57.1
412.17288	78.6
412.36407	71.5
413.33865	157.4
415.3537	938.0
415.59567	33.0
415.78708	42.1
416.36667	26.1
417.29153	133.2
419.21912	35.8
419.88718	86.0
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420.23477	262.9
420.3237	12.2
421.34521	807.5
421.76416	12.3
423.74991	24.6
425.02786	31.9
428.82895	32.3
428.92258	34.2
429.07388	50.1
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429.58444	19.0
429.83157	87.4
429.88095	6.0
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430.39117	7.2
430.86227	39.5
431.32846	103.6
432.11987	35.0
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434.26312	60.6
435.25836	118.3
439.35648	2267.4
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440.04211	27.2
440.07095	14.0
440.31189	36.4
440.35468	290.7
440.61859	13.6
440.80954	33.5
441.3259	94.5
441.37048	7.1
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445.3544	54.1
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447.38049	179.5
448.25455	43.0
448.98657	10.0
449.22247	38.4
449.36276	53.6
453.15125	85.4
457.0679	21.9
457.30719	29.1
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458.66907	22.2
460.19061	117.9
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461.33926	28.3
462.04929	23.6
462.19968	145.2
462.29117	34.6
462.37061	38.2
475.28119	11.8
475.32388	125.9
475.37717	2319.7
476.38293	214.6
476.49759	14.0
476.62064	25.8
478.19644	235.8
478.67117	36.8
479.19589	94.1
483.09262	33.7
483.84354	41.4
493.17636	23.8
493.23175	60.7
493.33475	367.7
493.37982	941.3
493.66104	7.0
494.02478	18.9
494.10928	32.3
494.22473	489.3
494.31216	34.8
494.34436	57.9
494.68832	37.8
496.99686	22.1
531.69379	15.1
558.92041	16.0
589.13916	133.9
676.42737	95.9
782.05652	55.8
803.68903	20.6
804.55658	24.0
804.81354	55.4
935.31287	13.1
1000.30164	69.4
1033.99304	25.0
1150.21936	27.4
1157.67139	35.8
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IGN
PEPMASS=493.389506
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 58.079; sirius atomic difference: 4C, 10H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IGN
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IGN
SCANS=2674
ADDUCT=[M+H]+
EXACTMASS=492.382206022135
FORMULA=N/A
SPLASH=splash10-00kr-4898700000-c915ea545f5c1628a43d
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
38.96185	55.8
41.03963	123.5
43.15604	35.1
44.04935	86.1
46.06596	184.8
47.06767	39.1
55.01885	199.5
55.05488	454.3
55.09585	9.8
57.03336	87.2
57.04978	9.1
57.06813	65.3
57.26528	18.2
57.45441	55.3
62.06046	93.6
67.05388	1105.8
67.54216	29.8
69.07043	684.4
71.01356	100.5
71.08592	163.6
72.08919	150.5
73.06594	90.2
75.09439	137.4
80.05432	68.0
80.98363	12.0
81.07008	1759.5
81.63272	49.0
83.04965	89.1
83.08581	368.9
85.02838	719.0
85.06455	35.2
85.52075	24.1
89.05663	17.7
91.05276	138.6
91.13817	42.9
93.07065	929.3
95.08556	1147.5
97.06533	322.6
97.10027	592.5
97.1399	14.0
97.31824	35.0
97.37656	19.1
97.76472	28.0
99.07898	54.1
101.02015	45.0
101.09662	33.8
103.03934	253.6
105.07019	128.8
105.95123	29.0
106.07236	49.9
107.04996	132.6
107.08524	435.1
108.44636	32.4
109.06271	398.4
109.10076	259.2
111.04748	6.0
111.08191	256.7
111.11654	155.6
113.05763	98.1
113.1292	68.9
113.83706	27.6
116.47646	6.2
117.06998	77.3
118.07513	192.8
118.12128	6.5
119.08381	134.4
119.89487	24.1
121.06188	137.9
121.10001	159.0
121.13555	7.0
121.56461	23.3
123.07858	208.9
123.11621	1143.9
123.16952	13.3
125.01752	168.1
125.09612	436.7
125.12825	43.9
127.07547	387.2
127.6078	20.3
128.76552	60.4
130.05635	76.0
131.08032	59.1
133.06642	52.2
133.10126	488.0
133.1387	18.1
133.27161	22.0
135.07779	185.7
135.11748	1321.2
135.16144	12.1
136.11314	28.9
137.05814	492.3
137.09575	287.5
137.13153	224.4
137.3539	9.8
139.07037	240.5
139.11078	48.0
141.09114	27.6
141.12926	293.7
145.02608	49.1
145.06334	40.5
145.10101	131.1
147.08046	32.8
147.11455	39.9
147.23749	12.2
149.09587	180.1
149.13237	541.2
149.17552	8.0
149.73357	30.4
151.14534	182.8
151.54204	20.4
151.65347	17.3
151.90758	20.7
152.06927	86.0
152.90282	214.0
152.94525	10.0
153.09511	114.7
153.13029	58.0
155.06427	25.9
155.1423	80.5
159.11636	212.4
159.14835	17.0
160.12077	236.2
161.09914	75.2
161.13219	676.4
163.11093	348.7
163.14577	274.0
163.20073	9.3
165.12296	76.7
165.15833	34.4
166.00899	41.7
166.06128	7.1
167.10454	72.2
167.13855	30.0
169.32162	19.0
171.11327	301.0
171.1638	6.0
173.01706	44.7
173.09373	38.0
173.13162	430.1
173.18524	5.0
175.14803	233.6
175.20013	9.0
175.45648	10.4
175.81389	42.9
177.08441	188.3
177.12654	75.0
177.53236	16.0
178.13074	168.0
178.16309	20.1
179.1015	95.0
179.1403	148.2
179.18085	39.6
179.32846	5.1
180.11267	116.7
181.11925	254.7
181.15146	44.2
184.07437	227.1
184.8864	67.0
185.09912	39.3
185.13286	147.1
187.00766	121.9
187.14581	272.8
187.61993	29.2
188.11758	113.9
188.89391	29.0
189.16565	364.6
190.0892	28.5
190.16562	53.5
191.10803	198.1
191.13922	148.3
191.17772	88.7
191.98335	48.5
193.05571	57.2
193.19609	196.1
193.46776	15.1
195.13637	342.6
195.16872	86.3
195.50101	14.2
196.12019	48.2
199.02219	76.1
199.14796	134.0
199.16096	67.2
199.49628	60.5
199.51088	34.3
201.01685	39.0
201.12144	68.6
201.16534	221.0
201.66971	48.7
201.75853	8.2
203.1416	400.8
203.17798	267.1
205.01549	31.5
205.12462	25.4
205.15358	35.6
205.19075	155.8
207.1364	516.2
207.17352	341.2
207.9444	100.5
208.1813	13.4
208.98808	15.5
209.15367	341.3
209.19421	15.0
210.08612	66.2
210.10141	112.5
211.08969	33.0
211.14645	489.0
211.20079	16.1
213.12495	102.6
213.16103	159.1
215.14163	207.0
215.17484	63.5
216.04927	19.2
217.15688	288.7
217.1911	94.0
219.09866	153.6
219.13351	49.9
219.20679	259.1
220.17937	101.1
221.02086	36.0
221.15277	118.3
221.18832	318.2
221.22336	138.4
222.11861	59.2
223.16525	196.6
223.20097	34.9
225.01978	52.0
225.1624	158.7
225.2023	13.0
227.17369	24.2
229.15056	246.3
229.19608	78.2
230.15935	166.0
230.19456	200.8
230.24004	13.2
230.29286	11.0
231.17525	184.4
231.20865	187.9
231.97363	93.2
232.18091	27.0
232.21358	41.8
233.15312	78.4
233.192	274.6
233.22089	121.0
233.28441	42.0
234.47614	69.9
235.16777	348.5
235.24477	72.3
236.16656	57.3
236.20842	116.1
237.07594	70.0
237.17889	72.0
238.18188	149.8
239.158	106.4
241.15227	64.5
242.19022	142.1
243.14354	31.5
243.17419	31.8
243.20874	43.8
244.98515	20.0
245.15355	142.3
245.18686	181.0
245.22539	203.1
245.27824	5.0
247.16707	130.3
247.20045	159.1
248.21031	184.1
249.17833	222.9
249.21478	59.9
249.25461	28.2
249.68854	11.0
251.19862	174.6
251.99077	19.1
253.15686	65.0
256.21094	136.3
257.14502	62.0
257.18518	159.5
257.2233	37.2
259.2038	188.7
259.2377	285.5
259.31039	11.8
261.02087	225.8
261.08948	40.1
261.18362	75.2
261.21613	60.5
261.25476	78.0
261.4393	10.4
263.20172	276.7
264.25781	79.5
265.21677	760.0
265.30103	8.1
267.17972	108.5
267.20889	97.8
269.22556	263.6
269.28598	7.0
271.16824	113.5
271.23492	84.2
272.07806	14.5
272.20456	48.0
273.18335	208.4
273.21475	133.0
273.7052	36.0
275.23505	73.7
276.23294	17.4
276.27579	48.0
277.21933	58.3
277.28299	22.2
279.23111	690.1
279.46976	24.1
279.93503	27.2
280.01651	11.2
281.18286	97.1
281.22604	275.9
283.10425	70.1
283.23511	209.0
284.24063	126.2
285.18384	271.6
285.22278	127.5
285.25354	97.4
287.27509	238.6
287.33282	12.6
289.17429	83.0
289.25049	274.1
289.28043	58.0
291.20755	72.6
291.23303	288.5
291.26572	78.2
291.74023	22.0
292.57379	35.6
293.24731	308.2
294.24124	5.3
295.1304	92.9
295.20477	66.7
295.23929	81.6
297.26044	15.1
298.25702	68.7
299.2381	604.3
299.27237	291.0
300.28275	117.3
300.48645	180.2
301.21332	78.2
301.25134	276.8
301.41809	45.2
301.78067	43.1
302.82529	96.3
303.2287	81.5
304.31076	6.1
305.11731	28.2
305.24118	338.2
305.28598	14.3
305.70761	37.1
307.1333	86.5
307.18857	193.3
307.25955	522.9
308.01642	29.9
309.22101	90.0
309.25723	61.2
311.09155	67.5
311.24142	92.0
311.26501	154.1
311.31427	19.4
312.24817	17.2
313.10703	40.3
313.21457	45.0
313.25235	78.9
314.16254	44.8
315.23047	78.4
315.26566	106.6
316.29214	79.0
317.24707	1056.4
318.25177	362.6
318.2963	33.0
319.23376	103.3
319.25778	168.2
319.2941	83.0
320.30096	36.0
321.24072	16.0
321.27563	59.0
321.37796	34.2
321.62747	29.2
322.39508	19.8
323.14505	62.8
323.233	139.6
323.5799	16.0
324.12125	110.3
325.23489	38.6
325.28769	78.5
326.21103	67.0
327.23044	570.2
328.98859	53.0
329.17627	86.2
329.24414	382.1
329.28375	114.1
331.26663	380.9
332.26553	138.9
333.23547	150.4
333.27774	367.7
333.31656	139.5
333.37421	6.1
335.21442	64.0
335.26233	95.0
335.2951	191.8
337.14758	174.2
337.28879	80.5
337.32916	11.3
337.5412	29.3
337.57321	32.5
338.14169	10.2
338.2348	94.4
338.2771	7.2
339.16104	77.3
339.26883	56.1
339.29495	33.2
340.26758	69.2
341.01294	176.9
341.11646	28.0
341.24979	226.9
341.55231	79.8
343.25949	229.0
345.24182	816.2
345.31186	111.4
346.23566	45.7
346.27432	67.2
346.39029	31.3
347.26001	137.5
347.29453	355.7
347.34314	13.0
348.27655	26.0
349.23349	74.8
349.29779	58.4
349.34818	16.2
350.31595	62.6
351.17993	84.1
351.25595	40.3
355.25629	155.0
355.32483	104.5
355.73944	5.2
356.25967	21.2
356.31143	17.1
357.27563	170.0
357.86301	30.3
358.44138	13.0
359.28128	149.1
360.26721	48.0
361.27182	200.1
361.31281	21.8
361.35538	17.3
361.98343	32.6
362.07828	21.2
362.31653	21.1
363.16687	110.1
363.25299	585.5
364.17807	22.2
364.24515	155.6
365.16852	23.0
365.30609	54.1
365.80142	76.4
366.25912	30.4
367.28781	49.5
367.31555	12.9
367.80661	69.2
368.25076	32.5
369.27716	322.1
369.34476	10.4
371.29218	74.3
372.43442	25.0
373.27344	130.3
373.29489	93.3
373.36563	25.3
374.27557	124.3
375.15182	74.1
375.28323	171.9
375.32602	71.4
377.26331	93.4
377.33017	87.4
378.27005	155.0
379.28296	100.8
381.2626	223.7
383.29041	104.3
387.29053	327.9
391.19693	44.3
391.28384	232.7
391.31601	81.1
391.35681	1202.0
392.35605	191.2
392.42618	10.1
393.06781	79.3
393.30948	192.1
393.35519	70.4
397.34656	79.0
398.31067	151.6
398.72751	42.4
400.92484	22.5
401.0293	24.0
401.28738	138.0
401.7262	79.3
402.09692	44.9
403.32974	168.3
405.12906	52.5
405.2966	145.6
406.28424	63.9
407.32846	5.2
407.36353	27.1
411.36108	195.3
411.44107	6.4
411.83398	110.3
413.33154	132.2
415.19016	29.4
415.35449	594.7
415.54364	59.3
415.85141	35.5
416.13498	13.2
416.18677	88.0
416.36182	52.5
417.31024	16.6
417.55463	16.3
420.15952	12.0
420.21725	83.0
421.21616	24.4
421.34402	394.8
422.35086	59.0
428.81241	53.4
429.36932	880.2
429.8172	154.0
429.89539	7.0
430.30579	36.2
430.66	11.0
431.03519	137.5
431.51923	24.1
432.78873	80.6
432.94351	35.4
433.36996	45.9
434.13101	23.2
435.24457	163.4
439.23181	70.3
439.35596	2670.9
439.45108	12.1
439.57248	34.2
439.63443	14.5
439.81085	80.3
440.14603	18.5
440.31082	13.4
440.36407	144.3
440.71619	67.4
442.81097	21.7
443.17709	81.1
443.35257	23.4
443.86572	64.4
447.2272	14.1
447.3291	43.1
447.38245	93.8
448.37793	41.7
449.33194	40.4
449.36948	16.0
451.31863	45.8
452.27899	29.4
453.11417	87.1
457.36545	1663.7
457.72095	27.0
458.37009	322.8
458.45456	8.0
458.51984	54.1
461.29044	208.7
462.20639	73.1
462.29568	184.9
463.38074	65.1
473.29968	64.1
475.1962	40.2
475.3775	1988.4
475.50366	8.0
475.86127	21.1
475.95596	9.4
476.0726	42.0
476.10294	32.1
476.38925	217.6
476.96933	68.4
478.19623	151.1
478.3364	14.0
488.57574	20.2
493.2197	21.1
493.25684	67.2
493.323	518.4
493.38049	910.5
493.80011	12.1
493.83102	17.1
493.85559	16.9
494.23184	158.2
494.31027	43.0
494.34998	163.1
494.85165	20.0
503.33627	117.8
506.3418	30.7
507.36212	86.8
522.40417	19.8
776.15527	10.1
802.59399	77.2
814.86456	20.5
859.29486	17.0
1074.85181	22.1
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IGO
PEPMASS=495.307675
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=34.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 59.9972; sirius atomic difference: 1C, -4H, 6N, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IGO
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IGO
SCANS=2675
ADDUCT=[M+H]+
EXACTMASS=494.30037497
FORMULA=N/A
SPLASH=splash10-052b-1753900000-e602bfc8f76cd4aadbfe
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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81.071	17.0
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84.71613	17.0
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85.06007	14.0
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97.06696	30.0
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99.08179	20.0
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105.07191	25.0
109.10163	55.0
111.08232	22.0
113.01733	26.0
114.07818	37.0
116.99609	17.0
121.09763	24.0
123.08088	19.0
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128.05887	18.0
130.06953	23.0
133.03395	18.0
137.06668	37.0
137.12666	41.0
149.0976	48.0
149.75056	41.0
151.08401	22.0
151.1519	19.0
155.00963	861.0
156.01132	74.0
161.13249	30.0
162.13403	19.0
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164.03833	20.0
165.13933	12.0
167.09932	21.0
167.14352	24.0
169.08794	33.0
172.99405	36.0
173.01912	338.0
173.11786	33.0
173.13629	23.0
174.02489	13.0
176.1131	20.0
181.15369	17.0
184.07098	88.0
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192.10791	13.0
195.1368	17.0
199.08978	24.0
199.14793	25.0
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203.1304	20.0
204.13716	18.0
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210.13919	24.0
212.10622	26.0
217.1517	32.0
222.18596	35.0
227.12758	19.0
227.17944	23.0
228.74475	13.0
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229.04419	433.0
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245.18929	20.0
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246.04819	16.0
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251.19824	48.0
252.21475	25.0
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263.25436	16.0
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290.21588	19.0
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310.19562	22.0
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317.25122	16.0
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322.22598	36.0
327.28812	90.0
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331.27353	27.0
334.14368	17.0
337.09982	17.0
339.28436	25.0
341.30447	17.0
346.31161	30.0
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357.27734	40.0
361.27893	12.0
369.21289	15.0
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376.2402	19.0
376.30035	30.0
377.3421	20.0
378.33716	33.0
381.28827	17.0
391.23865	24.0
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403.28461	22.0
405.29922	37.0
407.29391	16.0
419.27335	25.0
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431.78482	41.0
433.2164	20.0
435.25623	22.0
437.22076	21.0
439.36108	19.0
440.34476	27.0
441.29373	15.0
443.32086	14.0
450.4433	18.0
456.23273	23.0
457.332	31.0
457.36874	24.0
459.22787	16.0
459.26575	18.0
460.36478	14.0
460.38013	23.0
461.30328	13.0
467.23218	14.0
468.23828	19.0
469.21716	18.0
475.26031	30.0
475.38278	92.0
476.33667	50.0
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477.32785	16.0
478.39178	20.0
480.2793	21.0
481.2782	38.0
481.31363	22.0
486.32632	49.0
492.16888	20.0
492.27847	32.0
492.3287	43.0
493.26996	36.0
493.33093	61.0
493.38107	37.0
494.30664	21.0
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494.81094	42.0
495.21378	15.0
495.3093	513.0
496.21674	13.0
496.24371	24.0
496.31284	110.0
496.9725	18.0
497.2514	67.0
497.31442	109.0
497.35339	77.0
497.41275	11.0
498.27789	21.0
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498.3598	42.0
499.20221	26.0
499.29041	54.0
499.34558	167.0
500.39828	21.0
501.31143	17.0
504.1535	28.0
521.26337	13.0
534.18121	22.0
670.98621	12.0
683.46729	12.0
695.51111	13.0
701.39966	16.0
752.48956	17.0
789.4436	53.0
795.55096	24.0
821.52643	16.0
973.84076	17.0
1391.81555	24.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IGP
PEPMASS=495.312101
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=34.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 60.0016; sirius atomic difference: 3C, 2H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IGP
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IGP
SCANS=2676
ADDUCT=[M+H]+
EXACTMASS=494.30480099
FORMULA=N/A
SPLASH=splash10-054k-1745900000-8d9fb42fb31b76765e93
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IGQ
PEPMASS=495.401642
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 60.0911) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IGQ
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IGQ
SCANS=2677
ADDUCT=[M+H]+
EXACTMASS=494.394341845703
FORMULA=N/A
SPLASH=splash10-0002-3953700000-5af32d85c33d75ecffdc
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IGR
PEPMASS=495.40178
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=34.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 60.0913; sirius atomic difference: 4C, 12H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IGR
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IGR
SCANS=2678
ADDUCT=[M+H]+
EXACTMASS=494.39448009
FORMULA=N/A
SPLASH=splash10-05r3-0535900000-3421c5029199b92e2321
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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177.16603	26.0
179.15208	66.0
184.07491	23.0
186.94421	24.0
188.93896	27.0
197.18677	29.0
203.17651	37.0
209.15938	37.0
221.19525	20.0
225.18425	38.0
227.20332	26.0
231.95526	24.0
235.16658	21.0
241.22176	44.0
245.2287	35.0
255.21635	39.0
263.16003	49.0
263.20493	36.0
263.24713	35.0
266.13644	19.0
283.20374	22.0
287.19476	23.0
287.27762	28.0
287.80457	33.0
288.23645	22.0
293.24524	34.0
299.20477	29.0
299.24185	24.0
299.27548	27.0
299.43439	16.0
301.2142	33.0
301.25424	43.0
311.23969	26.0
315.2652	21.0
317.25519	31.0
319.26376	23.0
326.11966	37.0
327.28445	24.0
329.28494	23.0
331.30008	37.0
333.27573	21.0
335.29132	38.0
341.28677	56.0
342.25629	38.0
343.3009	27.0
347.29773	32.0
347.33484	46.0
349.35364	49.0
350.30743	18.0
350.35022	23.0
353.31882	35.0
357.3476	27.0
367.36023	85.0
368.45236	27.0
373.09985	30.0
377.33487	57.0
380.14038	32.0
381.17838	26.0
385.27634	25.0
389.34885	32.0
395.34634	53.0
397.38	56.0
407.31012	20.0
412.39987	28.0
413.38492	43.0
415.35437	34.0
417.37213	42.0
423.35907	29.0
424.35764	26.0
425.04266	34.0
428.71161	33.0
429.25647	18.0
429.366	38.0
431.38708	33.0
435.37582	29.0
436.30045	28.0
441.37332	50.0
442.33261	25.0
442.38898	28.0
444.36908	27.0
445.40192	34.0
453.20355	18.0
457.32529	26.0
459.38745	174.0
460.37714	21.0
461.38647	46.0
463.10455	19.0
463.41119	26.0
464.30878	27.0
475.38153	17.0
477.3909	124.0
478.26962	25.0
478.34134	19.0
478.3942	93.0
486.86826	25.0
492.38031	99.0
493.04523	16.0
493.25104	21.0
493.37891	99.0
494.32895	19.0
494.3916	46.0
494.45148	20.0
495.19867	29.0
495.34601	52.0
495.40506	29.0
496.32712	23.0
496.50647	32.0
497.17752	28.0
497.25269	19.0
497.35315	71.0
498.37512	18.0
499.38095	30.0
499.43478	26.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IGS
PEPMASS=495.402484
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=34.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 60.092; sirius atomic difference: -1C, 12H, 2N, 2O; buddy atomic difference: 4C, 12H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IGS
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IGS
SCANS=2679
ADDUCT=[M+H]+
EXACTMASS=494.39518414
FORMULA=N/A
SPLASH=splash10-054n-0235900000-64ae9ffac9acaa442aaa
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
80.95222	42.0
103.23223	47.0
109.10034	42.0
111.11888	35.0
131.0778	36.0
133.10048	39.0
149.13016	36.0
161.96347	23.0
163.11205	32.0
165.13052	36.0
183.13837	29.0
186.15765	44.0
186.94589	40.0
189.16344	24.0
195.13509	30.0
201.16493	28.0
205.15239	43.0
207.17343	53.0
212.0798	35.0
213.14838	39.0
213.18575	23.0
223.16551	28.0
251.04684	33.0
251.19594	35.0
264.23828	20.0
265.20789	30.0
268.09738	30.0
269.14789	23.0
275.1922	40.0
282.02637	44.0
284.26947	34.0
287.17294	36.0
295.59143	24.0
299.2261	33.0
300.80096	42.0
307.25864	65.0
309.1994	32.0
311.26718	23.0
317.22287	39.0
318.29282	31.0
321.22998	28.0
324.26376	22.0
328.27948	19.0
329.28806	26.0
331.32974	17.0
336.26007	31.0
336.29202	38.0
341.30704	30.0
345.28094	23.0
347.2934	34.0
349.31128	24.0
349.3382	34.0
357.31497	18.0
357.35037	19.0
367.25354	26.0
367.36313	43.0
375.328	25.0
377.30621	17.0
377.34506	79.0
381.30215	109.0
382.29141	30.0
390.49338	16.0
395.35675	71.0
411.32523	30.0
413.36935	22.0
417.37003	25.0
418.3873	29.0
423.25693	21.0
423.35486	16.0
425.36655	18.0
429.19293	40.0
431.39209	23.0
435.33432	23.0
435.36792	31.0
441.36105	102.0
442.06271	17.0
442.38348	58.0
442.54337	21.0
443.39148	28.0
445.41696	30.0
447.37915	27.0
449.81174	24.0
454.97491	26.0
457.33719	43.0
457.82364	38.0
459.33548	26.0
459.38123	135.0
461.3475	23.0
461.39081	30.0
475.28961	29.0
475.37308	26.0
476.384	34.0
477.35568	27.0
477.39017	89.0
478.20859	22.0
478.40488	18.0
492.41257	25.0
493.32196	60.0
493.39716	49.0
494.33038	37.0
494.39267	21.0
494.43259	23.0
495.3475	101.0
495.40582	18.0
495.88211	26.0
496.34277	25.0
497.28964	42.0
497.35495	63.0
499.30475	40.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IGT
PEPMASS=495.405945
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 60.0954; sirius atomic difference: 4C, 12H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IGT
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IGT
SCANS=2680
ADDUCT=[M+H]+
EXACTMASS=494.398644824219
FORMULA=N/A
SPLASH=splash10-001m-5901300000-10309b78a5601819e572
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Orbitrap Fusion
IONIZATION=ESI
CHROMATOGRAPHY=LC
60.05473	2395.4
62.73207	2690.1
65.22115	2284.9
66.42796	2157.9
67.05433	6925.7
69.06996	8606.1
71.08567	5694.6
71.98882	2259.0
79.05443	5602.9
81.07027	22451.0
83.08583	20417.5
85.02872	14484.6
85.1013	3765.0
86.09663	5669.7
91.05451	4973.2
93.07034	12454.7
95.08589	20087.3
97.06502	3306.2
97.10153	21017.2
104.10735	16210.4
105.07006	8031.6
107.0857	9246.9
109.10145	14352.5
111.08046	2495.4
111.11704	8647.1
119.08562	10117.9
121.06487	3860.7
121.10152	14746.3
123.08098	4779.2
123.11696	9283.7
125.00011	2949.1
125.09641	2705.4
131.08562	4359.7
133.10141	7872.3
135.08046	4319.6
135.11734	11625.6
137.13277	3318.1
145.10141	7720.1
147.11716	11190.7
148.77512	2662.2
148.78366	4271.4
148.79405	7609.1
148.81459	5420.6
148.82468	3429.6
148.84464	2690.2
149.09653	3520.4
149.13284	10873.1
151.11209	2579.4
151.14775	2209.5
153.12778	3153.4
157.10133	2320.2
157.35028	2331.6
159.11693	3870.7
161.1328	9558.1
163.14845	5699.5
165.12752	4672.4
169.0065	2506.5
173.13235	3637.1
175.14848	5545.7
177.12759	3399.8
177.83102	2188.8
179.14284	2776.1
184.07393	13594.7
184.41907	2230.4
185.37109	2449.1
189.16396	4570.2
191.14264	3716.1
191.18005	2555.0
195.13808	3795.2
197.15474	3563.7
201.16385	3459.9
203.1799	3648.4
205.15945	2502.9
215.18002	3652.1
232.18851	2231.2
245.22673	3132.4
259.16946	2241.0
263.23547	2891.4
277.21341	2477.5
297.14139	2643.5
317.24826	15522.3
319.26334	4407.3
329.28439	2705.7
333.28012	4699.1
347.29575	4322.1
359.2952	3199.8
371.29388	3430.6
403.16537	3773.1
413.38025	2392.9
417.37387	12801.3
423.36371	5573.9
431.3884	7864.6
441.37344	32140.9
459.38321	20799.3
477.39468	21228.1
495.36652	4519.9
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IGU
PEPMASS=495.403398
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=34.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 60.0929; sirius atomic difference: -1C, 12H, 2N, 2O; buddy atomic difference: 4C, 12H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IGU
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IGU
SCANS=2681
ADDUCT=[M+H]+
EXACTMASS=494.39609786
FORMULA=N/A
SPLASH=splash10-00bd-0224900000-1fa61dd08b5eb5e130de
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
81.06839	37.0
95.08408	54.0
121.05927	23.0
123.11646	33.0
129.0495	23.0
129.0891	26.0
138.90579	28.0
151.14853	27.0
152.06444	36.0
153.12534	27.0
163.14821	31.0
165.12955	35.0
185.1602	32.0
195.03767	24.0
195.1368	21.0
211.12663	38.0
221.21808	36.0
235.14735	29.0
237.91173	40.0
245.35074	25.0
250.93793	22.0
263.26813	48.0
265.2507	31.0
267.21155	26.0
273.24698	42.0
293.22015	46.0
294.2435	18.0
299.24268	28.0
307.82986	22.0
309.17438	32.0
315.22324	30.0
317.24771	44.0
317.27899	43.0
321.24911	34.0
321.29016	52.0
322.03058	23.0
329.22446	27.0
329.28195	31.0
335.28662	35.0
343.26962	20.0
347.29254	20.0
348.26035	39.0
349.35178	29.0
359.29199	28.0
377.33899	34.0
378.34125	20.0
381.30063	28.0
413.36938	19.0
417.37869	32.0
418.36826	30.0
419.23581	36.0
423.35687	18.0
431.38297	39.0
441.38098	19.0
442.3728	26.0
442.58047	28.0
443.37473	25.0
443.48468	16.0
445.39545	35.0
454.96725	27.0
457.3161	18.0
458.36118	32.0
458.40756	16.0
459.26419	20.0
459.38171	60.0
460.35266	23.0
461.38861	16.0
474.74136	66.0
477.3905	107.0
478.39862	102.0
479.82285	46.0
491.41986	17.0
492.37079	52.0
493.22061	25.0
493.3176	18.0
493.38806	32.0
494.3389	34.0
494.40967	36.0
494.57126	53.0
495.40143	53.0
496.26306	22.0
496.39526	29.0
497.22504	24.0
497.28082	65.0
498.27295	21.0
499.31149	16.0
519.21747	23.0
1371.31738	23.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IGV
PEPMASS=495.403662
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=34.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 60.0932; sirius atomic difference: -1C, 12H, 2N, 2O; buddy atomic difference: 4C, 12H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IGV
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IGV
SCANS=2682
ADDUCT=[M+H]+
EXACTMASS=494.3963623
FORMULA=N/A
SPLASH=splash10-056u-0323900000-680021360a733123f316
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
87.40548	32.0
107.08083	27.0
111.04618	28.0
121.10044	70.0
125.09341	19.0
127.07507	30.0
127.14401	27.0
130.05566	30.0
132.06306	30.0
137.12915	22.0
139.14587	60.0
141.13335	32.0
151.11052	27.0
157.12566	27.0
158.95963	24.0
159.12245	25.0
159.26883	38.0
168.05615	20.0
175.14781	24.0
184.94495	18.0
188.94241	25.0
195.12062	46.0
211.16116	18.0
214.09409	28.0
217.19795	30.0
223.1781	34.0
232.96985	21.0
249.14832	26.0
251.04553	30.0
251.20174	41.0
253.22083	25.0
257.22525	22.0
263.23532	35.0
266.21671	31.0
269.24298	21.0
284.24936	32.0
289.24814	17.0
291.19135	31.0
294.25241	32.0
304.26196	31.0
307.26831	21.0
317.24646	34.0
321.31619	34.0
323.05685	29.0
329.28711	21.0
333.26788	24.0
335.25803	24.0
347.29254	20.0
348.31061	30.0
349.34644	37.0
367.15857	27.0
371.289	43.0
377.38141	23.0
378.3436	36.0
381.29105	55.0
393.37918	24.0
412.39603	18.0
416.366	17.0
417.36926	24.0
418.37369	58.0
421.34338	26.0
432.41129	28.0
433.42313	30.0
441.32837	30.0
441.3819	78.0
442.37848	27.0
443.38205	26.0
444.38489	23.0
452.34671	35.0
453.34018	24.0
459.38058	116.0
460.38446	68.0
461.39316	48.0
462.40643	27.0
464.08954	30.0
471.21985	38.0
472.13419	20.0
475.20395	26.0
475.37012	79.0
477.32535	30.0
477.39304	113.0
478.39557	19.0
479.41562	17.0
492.23724	19.0
492.37833	50.0
493.31638	83.0
493.38736	39.0
495.33215	40.0
495.41016	21.0
496.33591	29.0
496.74396	25.0
497.27869	21.0
497.37781	50.0
497.52435	36.0
498.26489	32.0
536.40649	19.0
541.10931	18.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IGW
PEPMASS=495.403703
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=34.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 60.0932; sirius atomic difference: 4C, 12H; buddy atomic difference: 4C, 12H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IGW
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IGW
SCANS=2683
ADDUCT=[M+H]+
EXACTMASS=494.3964033
FORMULA=N/A
SPLASH=splash10-052g-0335900000-34dc5461379601386bb1
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
81.06651	36.0
83.08748	21.0
85.09909	39.0
128.07571	31.0
131.08553	28.0
133.10004	28.0
135.07794	43.0
135.11479	22.0
138.9091	16.0
141.12502	28.0
147.11311	33.0
163.1548	28.0
165.12154	23.0
167.14168	35.0
169.12776	58.0
169.52737	23.0
175.15286	32.0
181.05072	31.0
188.92279	32.0
193.15698	74.0
207.13597	31.0
209.08035	30.0
209.15147	67.0
213.1631	30.0
218.20042	31.0
227.19641	19.0
234.22945	34.0
247.15556	18.0
249.25218	22.0
259.16885	38.0
267.07883	25.0
267.13147	29.0
271.23737	34.0
285.0293	18.0
291.22665	27.0
293.24365	90.0
295.23026	46.0
296.25653	38.0
302.25784	33.0
303.22696	32.0
307.25818	25.0
309.26068	28.0
313.24945	36.0
315.23126	40.0
317.24789	18.0
329.18082	25.0
329.28741	55.0
330.25061	17.0
343.26514	52.0
347.29648	40.0
348.30106	35.0
349.35767	35.0
357.35611	32.0
359.2962	26.0
359.33179	32.0
372.34955	19.0
373.09363	32.0
379.28635	35.0
381.29822	105.0
382.30142	22.0
382.35046	39.0
389.32346	42.0
393.37918	39.0
404.38693	41.0
417.3656	83.0
418.37131	31.0
423.36099	22.0
431.40192	58.0
434.39438	23.0
441.36029	53.0
442.37689	45.0
451.35501	25.0
456.35825	38.0
457.32101	21.0
459.38443	94.0
459.89331	19.0
460.39017	23.0
464.37619	28.0
475.37939	32.0
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478.38327	25.0
492.34378	30.0
492.37668	32.0
492.91888	23.0
493.28754	29.0
493.3486	55.0
493.38361	22.0
493.41019	26.0
494.34863	85.0
494.45975	35.0
494.50455	37.0
495.27182	53.0
495.33957	72.0
495.40475	29.0
496.31924	36.0
497.24335	22.0
497.28598	29.0
497.37442	88.0
498.50565	39.0
499.24585	42.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IGX
PEPMASS=495.404235
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 60.0937; sirius atomic difference: 4C, 12H; buddy atomic difference: 4C, 12H); spectral match to CCMSLIB00005724549, (6E,10E,14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-6,10,14,18-tetraene-1,2,3,22,23-pentol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IGX
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IGX
SCANS=2684
ADDUCT=[M+H]+
EXACTMASS=494.396935389953
FORMULA=N/A
SPLASH=splash10-052r-3910100000-ed453abf0644d83cc41d
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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99.08091	306323.2
101.06025	6429.5
105.07029	114551.3
107.08591	295956.4
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109.06516	267103.8
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111.11714	40335.7
113.0602	13507.3
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115.07576	67286.0
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127.07529	14682.4
127.11171	7603.7
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165.12762	36650.4
165.16373	33129.8
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169.10109	6853.9
169.12241	110482.2
171.11703	28267.0
173.08192	3238.4
173.13263	131612.6
175.11267	10041.5
175.14818	146575.2
177.12781	27700.9
177.16374	112832.2
177.17909	6188.8
179.10669	4485.5
179.14317	57223.8
179.17921	8707.2
181.1228	6601.4
181.15874	73371.1
183.1171	9742.4
183.13805	8756.8
185.13297	31054.6
187.11235	4077.1
187.14825	92632.0
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191.14389	24992.8
191.16107	5250.7
191.17926	63987.3
193.15868	53812.3
195.1382	5787.8
195.17488	9962.0
197.13304	8925.6
197.15335	4819.4
197.1913	3785.5
199.14789	26261.8
201.16412	64709.3
203.14346	8384.5
203.17934	104122.8
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207.17456	60846.2
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217.15926	9512.6
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221.15443	5326.2
221.19009	35363.0
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225.16434	10005.5
225.18497	5753.6
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233.22652	11449.0
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237.18488	19654.0
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245.18967	13583.9
245.22688	12916.2
247.20576	34028.2
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249.22122	21648.6
253.19539	7674.4
255.21022	20341.9
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257.2258	21300.3
259.20569	18741.3
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262.10938	3401.7
263.20209	6087.9
263.23706	10200.5
265.21667	10558.9
265.25275	3913.5
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273.22153	11417.8
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277.21613	7906.2
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279.23267	5434.4
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285.25824	11575.0
287.23639	10765.9
289.25275	11598.0
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293.24768	17548.6
297.25763	5606.6
299.23795	6016.0
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301.25299	6369.5
301.28906	4035.4
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313.28854	4101.1
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317.24796	6400.4
317.28354	57204.6
319.2652	3788.6
319.29877	6891.9
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323.27441	7790.9
325.2901	18103.7
327.27054	7104.0
329.28299	38422.6
331.30081	6965.3
333.31485	3548.7
335.29587	4428.1
341.28348	19172.0
343.29974	79553.3
345.3154	9902.8
347.29449	27620.0
357.31671	12038.8
359.29361	8761.8
359.3335	6283.2
361.3103	69835.0
363.32629	12781.0
367.30093	5359.1
375.32684	17959.1
377.34464	3631.3
379.32413	3730.6
381.31647	9210.6
383.33185	23409.5
397.34885	8153.4
399.32269	6101.5
401.34198	15568.0
405.35263	9388.5
415.35709	9123.6
423.36209	93751.2
424.75714	3554.0
441.3728	237528.7
447.34753	22699.5
448.35101	8447.9
457.25336	3557.8
459.38336	441760.8
477.39362	37913.2
495.31116	95534.8
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IGY
PEPMASS=495.403858
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=34.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 60.0934; sirius atomic difference: -1C, 12H, 2N, 2O; buddy atomic difference: 4C, 12H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IGY
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IGY
SCANS=2685
ADDUCT=[M+H]+
EXACTMASS=494.39655847
FORMULA=N/A
SPLASH=splash10-0002-0653900000-24af565fea40a038e39d
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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107.08344	100.0
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113.13724	188.0
121.10114	420.0
133.08742	332.0
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134.091	292.0
136.116	20.0
145.10187	200.0
149.1338	156.0
149.16295	20.0
150.14069	208.0
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153.08813	152.0
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183.17598	852.0
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495.04965	280.0
495.27527	128.0
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496.20181	168.0
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497.32065	340.0
497.37155	620.0
497.42154	124.0
497.47232	136.0
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498.40842	176.0
499.19879	144.0
499.26987	148.0
499.35117	336.0
499.82535	64.0
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647.51868	64.0
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685.34155	124.0
701.37665	156.0
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751.53723	112.0
791.6001	100.0
793.49194	124.0
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1053.10071	84.0
1578.24658	56.0
1641.03577	20.0
1863.66516	320.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IGZ
PEPMASS=495.403847
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=34.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 60.0933; sirius atomic difference: 4C, 12H; buddy atomic difference: 4C, 12H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IGZ
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IGZ
SCANS=2686
ADDUCT=[M+H]+
EXACTMASS=494.39654658
FORMULA=N/A
SPLASH=splash10-004l-0543900000-93dc701870b907c36dfe
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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96.0793	35.0
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101.06034	50.0
103.03793	68.0
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109.10354	28.0
111.04424	31.0
111.10911	25.0
114.06543	37.0
115.07586	48.0
121.06625	21.0
121.09882	32.0
122.43566	27.0
123.11618	97.0
125.09164	32.0
125.14192	48.0
127.11171	23.0
127.14762	48.0
129.09163	76.0
131.08839	67.0
133.10164	61.0
135.07979	34.0
135.11542	47.0
136.04773	33.0
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137.13647	128.0
139.07393	34.0
139.11186	32.0
139.14987	85.0
141.16472	32.0
143.10878	32.0
144.09669	34.0
144.13338	20.0
145.10063	35.0
147.11626	26.0
149.13208	151.0
151.11084	87.0
151.15105	56.0
153.0871	31.0
153.16447	26.0
154.13133	37.0
155.10994	70.0
157.11923	39.0
158.09636	28.0
161.09914	48.0
161.13451	86.0
163.10953	32.0
163.14931	49.0
164.66382	30.0
165.12958	91.0
169.11584	61.0
169.15906	59.0
171.11278	37.0
171.13565	63.0
173.1232	42.0
175.10884	28.0
175.14778	22.0
176.11473	18.0
177.12874	26.0
179.14215	22.0
179.18294	89.0
181.15726	114.0
182.166	30.0
183.12094	42.0
183.14273	32.0
186.9463	27.0
187.11035	58.0
187.1442	33.0
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190.17732	27.0
191.14288	37.0
191.17284	21.0
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195.17372	33.0
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536.37756	31.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IH0
PEPMASS=495.404945
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 60.0944; sirius atomic difference: 4C, 12H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IH0
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IH0
SCANS=2687
ADDUCT=[M+H]+
EXACTMASS=494.397644561044
FORMULA=N/A
SPLASH=splash10-0032-8911500000-3e80076aba45a0999739
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
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IONIZATION=ESI
CHROMATOGRAPHY=LC
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393.37216	21117.5
395.3537	4958.4
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441.37296	149054.5
442.3761	26225.7
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495.34164	94201.4
495.40549	14359.9
495.5318	14723.1
496.33948	39471.9
496.54544	4859.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IH1
PEPMASS=495.403908
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=34.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 60.0934; sirius atomic difference: -1C, 12H, 2N, 2O; buddy atomic difference: 4C, 12H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IH1
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IH1
SCANS=2688
ADDUCT=[M+H]+
EXACTMASS=494.3966081
FORMULA=N/A
SPLASH=splash10-0006-0433900000-09976a79e7c74011c9e7
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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493.33163	149.0
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499.24146	28.0
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499.3439	32.0
579.41241	19.0
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759.41266	21.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IH2
PEPMASS=495.404031
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 60.0935; sirius atomic difference: 4C, 12H; buddy atomic difference: 4C, 12H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IH2
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IH2
SCANS=2689
ADDUCT=[M+H]+
EXACTMASS=494.396731279303
FORMULA=N/A
SPLASH=splash10-05ox-3944600000-808ca23a08fe68ea9616
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=N/A
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
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209.15134	26.0
209.18811	9.0
210.13712	9.0
211.16626	9.0
215.17949	9.0
217.15448	9.0
217.19403	18.0
221.15883	18.0
221.18823	9.0
223.15889	9.0
231.17616	18.0
231.21268	26.0
233.18857	9.0
233.22739	35.0
235.24002	18.0
237.18515	9.0
241.19156	18.0
243.1721	9.0
243.20955	9.0
245.15633	18.0
245.19171	26.0
245.22711	35.0
247.2019	9.0
249.22476	18.0
251.19766	9.0
251.26706	9.0
257.22415	9.0
259.16928	18.0
259.20795	9.0
261.22217	9.0
263.20065	9.0
263.23959	35.0
265.21417	9.0
267.23077	9.0
271.24271	18.0
273.2587	26.0
275.27277	9.0
277.25192	9.0
279.22873	18.0
281.22202	9.0
283.26044	18.0
284.26691	9.0
289.25165	9.0
289.28287	9.0
293.24597	26.0
297.21652	18.0
297.25549	18.0
299.22403	9.0
299.2778	18.0
301.24811	18.0
301.28732	9.0
303.2298	9.0
303.30115	9.0
305.25009	18.0
307.25726	18.0
315.23138	9.0
315.27402	26.0
317.24588	88.0
319.26178	35.0
319.29459	9.0
322.3483	9.0
323.26443	9.0
329.24985	18.0
329.28574	18.0
331.26489	18.0
333.27835	44.0
335.25653	44.0
335.29535	18.0
339.26428	9.0
339.30591	9.0
341.28882	9.0
343.25656	18.0
343.29584	18.0
345.27197	9.0
347.24854	18.0
347.28802	18.0
347.3038	9.0
349.30728	9.0
349.34424	9.0
351.26093	18.0
357.27466	18.0
357.35742	9.0
359.29324	9.0
361.26923	9.0
361.30948	9.0
367.35953	9.0
371.29016	9.0
375.28275	9.0
375.36209	35.0
379.28842	9.0
379.31595	9.0
379.34619	9.0
389.30368	9.0
389.3399	9.0
393.37491	44.0
397.34622	9.0
399.36478	9.0
405.34586	9.0
413.37354	9.0
415.35748	18.0
417.37213	114.0
423.35529	26.0
425.31058	9.0
431.38831	97.0
435.39038	18.0
439.98557	18.0
441.37326	237.0
449.40097	9.0
459.38516	193.0
477.34674	9.0
477.38687	228.0
478.40585	9.0
495.29749	9.0
495.32578	9.0
495.36035	18.0
495.4075	44.0
495.47354	9.0
495.56158	9.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IH3
PEPMASS=495.404154
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 60.0937; sirius atomic difference: 4C, 12H; buddy atomic difference: 4C, 12H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IH3
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IH3
SCANS=2690
ADDUCT=[M+H]+
EXACTMASS=494.396854446948
FORMULA=N/A
SPLASH=splash10-05oy-2954600000-87c7b0b9fdec5742fbae
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=N/A
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
55.05438	13.0
57.06901	9.0
59.0471	4.0
71.08405	4.0
79.0519	4.0
81.06895	13.0
83.05091	4.0
83.08567	9.0
85.02945	9.0
85.0985	4.0
91.05494	4.0
93.07156	13.0
95.08548	22.0
97.06389	4.0
97.10007	13.0
99.08235	9.0
101.05768	4.0
105.06973	13.0
107.04949	4.0
107.08895	13.0
109.06396	4.0
109.10084	13.0
111.04362	4.0
111.11656	22.0
113.09665	4.0
119.08326	9.0
121.06285	9.0
121.10171	18.0
123.07756	4.0
123.11674	22.0
125.1326	13.0
129.05452	9.0
129.06895	4.0
129.09303	4.0
131.08102	4.0
133.06465	4.0
133.09723	13.0
135.11406	13.0
137.13448	9.0
139.11324	4.0
145.10223	9.0
147.11691	13.0
149.09889	4.0
149.13339	9.0
151.10977	4.0
151.14624	4.0
153.12714	9.0
157.12228	4.0
161.13124	13.0
163.15285	9.0
165.12535	13.0
165.16347	4.0
171.11949	4.0
173.12827	4.0
175.14877	13.0
177.16408	4.0
179.14365	9.0
179.17769	4.0
181.11902	4.0
181.15323	4.0
183.11476	4.0
183.13579	4.0
185.1349	4.0
189.12682	4.0
189.16762	4.0
191.14461	9.0
191.17781	4.0
195.13535	18.0
195.17284	4.0
199.14339	4.0
199.16731	9.0
201.1637	4.0
203.14185	4.0
203.1801	9.0
205.15598	9.0
207.21259	4.0
209.19362	9.0
213.14687	4.0
217.12045	4.0
217.19748	13.0
219.17329	9.0
223.16866	4.0
223.1982	9.0
227.19371	4.0
231.13876	4.0
233.18549	4.0
233.22215	4.0
235.20442	4.0
235.24341	4.0
241.15544	4.0
241.19493	4.0
245.22603	13.0
247.24078	4.0
249.14783	4.0
255.20845	4.0
259.24078	4.0
261.18665	4.0
263.23599	13.0
265.21744	9.0
271.24362	9.0
275.276	4.0
277.25043	9.0
279.23663	4.0
281.24652	13.0
287.2739	13.0
289.28604	9.0
291.22562	4.0
291.30035	4.0
293.24908	4.0
299.22958	4.0
301.2095	4.0
301.28796	4.0
305.24329	9.0
307.26031	9.0
313.28629	4.0
315.23438	9.0
315.26947	9.0
317.24887	26.0
319.2597	4.0
329.24252	4.0
329.27841	9.0
331.2601	4.0
335.26459	9.0
335.28787	4.0
343.29865	9.0
345.2774	4.0
347.2908	4.0
349.34702	18.0
357.27472	4.0
357.35214	4.0
359.28793	4.0
361.30951	9.0
365.33725	4.0
367.34866	9.0
371.28464	4.0
371.29553	4.0
377.34039	22.0
381.34317	4.0
393.37457	4.0
395.3465	9.0
399.35873	4.0
408.22559	9.0
413.37009	4.0
415.35114	9.0
417.36865	26.0
423.36044	9.0
425.30698	4.0
431.38461	40.0
441.37241	83.0
459.38409	57.0
477.39175	53.0
495.40601	26.0
495.5632	9.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IH4
PEPMASS=495.40413
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=34.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 60.0936; sirius atomic difference: 4C, 12H; buddy atomic difference: 4C, 12H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IH4
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IH4
SCANS=2691
ADDUCT=[M+H]+
EXACTMASS=494.39683017
FORMULA=N/A
SPLASH=splash10-0006-0332900000-b0aa2dfd4cfc8b65ac99
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
86.23997	19.0
97.06461	33.0
97.10365	26.0
109.10396	26.0
111.11528	23.0
114.06554	38.0
125.05916	40.0
125.13388	38.0
127.1134	23.0
129.0598	35.0
133.08057	27.0
133.10486	33.0
135.1136	64.0
136.05051	42.0
137.09454	47.0
137.13426	87.0
138.13461	31.0
139.10558	21.0
139.1497	32.0
140.07294	66.0
141.12675	22.0
141.16093	33.0
143.12424	21.0
145.0862	24.0
145.10075	30.0
147.11787	27.0
151.11087	21.0
151.15121	65.0
153.12595	27.0
155.14168	29.0
157.08984	53.0
161.13676	35.0
164.15096	25.0
165.84511	20.0
173.00534	29.0
175.15099	123.0
177.13118	76.0
179.15121	38.0
179.17664	35.0
181.10802	23.0
181.15765	29.0
184.07626	31.0
189.12994	26.0
195.17113	26.0
196.13942	36.0
197.16173	26.0
197.70491	17.0
198.48582	25.0
199.16867	30.0
201.16495	21.0
203.17149	24.0
207.19374	53.0
209.15408	23.0
211.13393	131.0
211.17024	32.0
212.13385	218.0
213.13661	65.0
214.09972	21.0
217.20258	39.0
219.20987	47.0
225.16391	28.0
229.2021	29.0
232.20978	32.0
234.21976	30.0
235.17725	28.0
237.15388	32.0
237.17976	57.0
238.16876	23.0
238.39806	37.0
239.15785	32.0
240.15578	43.0
241.17075	38.0
245.18643	66.0
245.23264	94.0
249.18503	23.0
251.24194	31.0
259.17343	51.0
259.2467	22.0
263.23883	38.0
268.19873	29.0
269.10678	32.0
272.21555	41.0
275.26248	30.0
279.23477	21.0
280.23108	36.0
281.11926	26.0
288.24213	44.0
289.21829	24.0
289.28528	30.0
291.23419	47.0
292.27908	50.0
293.24506	24.0
299.23157	17.0
302.29391	33.0
303.23233	44.0
304.1647	28.0
304.23428	188.0
305.24689	23.0
307.34091	35.0
311.28784	23.0
313.26111	34.0
317.26865	67.0
319.21906	16.0
320.27255	58.0
322.28983	30.0
323.1976	37.0
324.20697	21.0
325.28522	23.0
327.2684	24.0
328.25842	30.0
329.2836	28.0
333.27701	39.0
335.26053	57.0
347.26096	30.0
347.28949	40.0
349.34637	23.0
365.15662	28.0
365.26846	34.0
366.28098	28.0
374.27951	33.0
375.67587	29.0
377.33542	37.0
379.81842	19.0
382.13409	27.0
384.30853	32.0
393.29333	29.0
393.37833	17.0
395.37061	39.0
396.35556	30.0
399.34738	17.0
404.33966	28.0
405.40146	20.0
417.37973	36.0
418.39133	35.0
419.40091	29.0
425.39078	25.0
429.27814	36.0
431.38742	131.0
433.4118	33.0
434.38028	29.0
434.42865	22.0
435.37747	25.0
437.37531	24.0
439.35464	44.0
441.37402	247.0
442.19666	29.0
442.37589	32.0
443.38358	63.0
444.396	46.0
445.41577	30.0
449.37943	23.0
457.38287	61.0
458.34152	40.0
459.38672	102.0
460.39206	172.0
461.39474	60.0
464.185	21.0
475.19977	33.0
475.37473	26.0
476.38397	33.0
477.3381	40.0
477.39731	282.0
477.5741	21.0
478.39792	124.0
479.42725	36.0
479.90137	37.0
485.30252	35.0
486.62842	25.0
492.26953	32.0
492.31396	52.0
492.37439	745.0
493.14746	30.0
493.22479	55.0
493.26688	35.0
493.32336	118.0
493.38525	339.0
494.14188	20.0
494.2363	24.0
494.33688	38.0
494.39038	50.0
494.56201	28.0
494.65057	45.0
495.34796	120.0
495.39658	57.0
495.83527	21.0
496.32462	87.0
496.39841	30.0
496.82867	17.0
497.25244	27.0
497.35254	75.0
498.24435	25.0
498.36862	36.0
506.36398	31.0
511.36444	39.0
541.40741	40.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IH5
PEPMASS=495.404384
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=36.6667
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 60.0939; sirius atomic difference: 4C, 12H; buddy atomic difference: 4C, 12H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IH5
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IH5
SCANS=2692
ADDUCT=[M+H]+
EXACTMASS=494.397083705611
FORMULA=N/A
SPLASH=splash10-00kf-6912700000-d0cfa1734d4906b1ecfa
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
54.47786	1503.8
55.05503	6007.9
57.07059	2614.0
67.05495	5609.1
69.07058	8220.2
71.08624	2817.6
79.05482	4334.8
81.0704	10118.4
83.04996	1874.8
83.0862	10603.8
85.02898	12028.1
85.10178	1937.0
89.06037	2493.4
90.35181	1752.5
91.05466	4042.8
92.58551	10231.0
93.07018	9761.3
95.08607	10488.5
97.06533	2347.4
97.10155	8672.1
100.57532	2191.9
103.03915	3009.5
105.0702	6274.0
107.08605	8762.1
109.10135	5954.4
111.11712	7964.9
116.86081	2127.7
117.06994	2003.4
119.0858	6214.3
121.10119	5753.6
123.08058	2335.1
123.11729	4664.7
125.13255	3936.5
129.05365	1973.9
131.08554	5103.5
133.10135	5318.3
133.52301	1892.7
135.08058	4055.1
135.11674	6873.0
137.13237	2728.6
145.10069	4203.8
147.11697	8013.1
149.13264	4556.4
151.11163	2570.9
159.1171	2714.7
161.13219	6107.5
163.1481	3683.4
165.12718	6173.9
165.16345	1990.0
173.13286	3131.7
175.14922	1764.0
178.37491	2023.2
179.14333	2880.0
187.14818	3570.7
189.16292	1943.7
191.14331	1920.8
191.17961	2584.5
193.15875	2557.9
195.13835	3146.9
203.17793	2654.4
213.14798	1923.9
231.17509	1944.3
231.21019	2773.3
263.23651	3644.8
281.22461	2223.4
299.23511	2601.3
305.245	3053.1
311.15366	1862.6
315.23166	2437.3
317.24725	12507.8
319.26212	2944.0
329.24896	2666.5
329.28485	2587.2
333.27808	2890.4
335.2583	2462.8
343.30051	2087.0
347.29019	2486.1
388.96027	1919.2
417.37079	11559.7
418.3728	2743.6
423.3613	7136.1
431.38757	8512.9
441.37219	36780.1
442.37659	6512.2
459.3829	19135.8
477.39386	22795.8
495.34445	5398.9
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IH6
PEPMASS=495.404578
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 60.0941; sirius atomic difference: 4C, 12H; buddy atomic difference: 4C, 12H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IH6
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IH6
SCANS=2693
ADDUCT=[M+H]+
EXACTMASS=494.397277740121
FORMULA=N/A
SPLASH=splash10-0kc6-0123900000-474183a8fab93ac6ffd6
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=N/A
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
131.08702	26.0
149.13298	26.0
201.15944	26.0
203.17986	53.0
293.24438	26.0
317.25162	26.0
329.28894	26.0
347.29645	26.0
367.35724	26.0
377.34091	26.0
417.37225	26.0
431.38834	53.0
441.37024	79.0
459.38501	53.0
477.39276	79.0
495.24677	26.0
495.41025	26.0
495.57059	26.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IH7
PEPMASS=495.404535
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=34.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 60.094; sirius atomic difference: 4C, 12H; buddy atomic difference: 4C, 12H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IH7
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IH7
SCANS=2694
ADDUCT=[M+H]+
EXACTMASS=494.39723472
FORMULA=N/A
SPLASH=splash10-004l-1645900000-9a346287e80b46cd1dca
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
81.07061	186.0
83.08546	147.0
85.01926	28.0
85.03103	51.0
86.0956	42.0
87.04585	25.0
93.06879	62.0
95.08663	150.0
97.07735	46.0
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DATACOLLECTOR=helenamrusso
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END IONS

BEGIN IONS
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DATACOLLECTOR=helenamrusso
SMILES=N/A
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INCHIAUX=N/A
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478.39621	218.0
479.40768	34.0
480.42993	16.0
481.36627	18.0
492.24573	48.0
492.37402	376.0
493.20911	30.0
493.33817	129.0
493.38199	210.0
494.3681	26.0
494.48581	29.0
494.55518	36.0
495.34583	66.0
495.37894	84.0
495.40829	99.0
496.17087	38.0
496.3338	27.0
496.39462	33.0
496.46915	23.0
496.51682	34.0
497.2197	16.0
497.30902	38.0
497.3616	169.0
497.52698	31.0
498.38187	23.0
499.30222	36.0
499.37921	28.0
513.30676	22.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IHA
PEPMASS=495.404744
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 60.0942; sirius atomic difference: 4C, 12H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IHA
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IHA
SCANS=2697
ADDUCT=[M+H]+
EXACTMASS=494.397444466146
FORMULA=N/A
SPLASH=splash10-05pp-6954500000-e7bbee46c1e739b1a6b1
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
29.03982	109.8
29.85939	54.0
41.03997	827.7
41.06477	20.0
43.01842	546.9
43.05535	1308.3
45.03189	15.8
46.0663	2434.1
46.39993	25.6
50.30205	6.0
55.05523	5345.6
55.12061	13.0
55.23943	17.0
55.32993	11.1
56.0592	85.0
56.66543	12.9
57.03489	925.3
57.07092	13066.9
57.16598	21.3
57.21078	47.3
57.23927	18.6
57.25731	30.8
57.28952	41.0
57.30338	46.0
57.32679	63.6
57.35786	28.3
57.40675	89.1
57.51118	33.1
57.91805	32.3
58.07285	70.0
59.05108	227.1
59.0801	10.0
63.46471	13.0
63.54559	23.6
64.41911	64.5
67.05537	3219.1
67.22036	5.2
67.34826	23.4
67.6168	9.2
68.65303	11.1
69.03399	340.1
69.07051	12642.2
69.11727	90.7
69.16914	30.8
69.19386	23.0
69.22184	20.2
69.30298	60.6
69.3943	25.5
69.5699	14.6
69.6188	41.2
70.07393	18.5
70.55959	25.4
70.87733	40.4
71.04997	1155.4
71.08659	13104.9
71.15872	9.0
71.17876	56.7
71.22968	18.0
71.24142	23.1
71.2561	42.0
71.37357	11.2
71.47055	11.0
71.65883	19.2
71.9472	10.5
72.08865	188.3
72.13651	5.0
73.0655	151.4
74.4257	25.1
77.04036	21.3
79.05494	1712.1
79.08874	23.3
79.10517	8.0
79.27537	16.2
79.35609	48.9
80.05756	16.2
80.57492	39.0
80.6035	21.1
81.07078	6888.9
81.13648	20.3
81.18689	46.9
81.23513	34.6
81.32739	6.4
81.35091	53.0
81.55753	5.0
82.03634	223.0
82.07281	59.6
83.05003	3019.8
83.08646	17953.7
83.12132	272.0
83.21217	41.8
83.28734	67.8
83.30174	33.3
83.34213	17.2
83.41814	24.7
83.4501	37.0
83.46915	16.4
83.58153	74.2
83.76753	5.1
83.98148	30.1
84.05168	24.7
84.08924	517.0
84.98631	49.0
85.02917	12721.1
85.06593	1391.7
85.10197	6058.4
85.22276	43.0
85.33534	37.1
85.36398	62.1
85.38754	31.4
85.48187	57.8
85.62749	11.0
85.68543	25.1
85.73051	34.8
85.87236	41.0
86.03069	245.3
86.10256	176.4
87.04414	306.4
87.67008	28.7
89.0592	206.4
89.10183	7.2
89.24656	24.9
89.65107	23.0
91.05446	1155.2
91.08902	23.1
92.06129	256.5
92.32021	42.7
93.07024	3314.4
93.27927	54.3
93.39318	9.6
94.07408	185.4
95.08627	9362.9
95.28073	76.4
95.46848	27.5
95.55685	44.9
96.00308	13.8
96.08945	207.4
96.22279	30.3
96.45981	30.0
97.03058	70.3
97.06566	2405.8
97.10186	20572.6
97.1842	17.6
97.27652	41.7
97.3126	51.1
97.33874	37.3
97.35108	44.5
97.37804	16.2
97.48109	15.1
97.50776	15.0
97.5369	45.8
97.58758	63.1
97.6938	58.2
98.10571	552.1
98.15488	17.1
99.04266	162.2
99.08092	1327.5
99.11725	862.7
99.19418	19.0
99.63454	16.0
100.37179	28.2
101.02544	301.0
101.05989	1259.2
101.1089	15.0
101.60891	25.1
103.03923	2425.5
103.08652	6.1
103.56728	19.6
103.75257	24.1
104.10812	3039.4
104.27026	85.5
104.29073	11.0
104.49647	29.2
104.55747	55.7
104.58902	78.0
104.62814	12.0
105.07059	2550.0
105.11082	96.8
105.31222	35.5
105.54788	9.2
105.73732	15.0
106.02001	30.0
106.07218	128.6
106.59815	60.4
107.05007	867.9
107.08652	2863.8
107.32087	18.2
107.38534	50.2
107.56168	29.0
108.08888	73.1
108.24442	13.0
109.06569	303.1
109.10216	7681.6
109.35438	20.2
109.39068	30.2
109.88265	21.1
110.10479	36.1
110.48498	33.3
110.62035	23.3
111.04532	963.5
111.08012	1976.9
111.11745	11117.7
111.1761	34.8
111.20292	16.1
111.21618	43.0
111.25723	22.1
111.54352	39.0
111.77277	40.3
112.0843	71.8
112.12161	575.5
112.17686	35.3
113.06012	217.4
113.09698	1826.0
113.12639	270.0
113.49518	20.0
113.5134	9.0
114.05991	102.7
114.0982	87.9
115.03772	112.0
115.07558	537.5
115.10835	71.1
115.51167	14.1
116.43301	22.0
117.06841	811.5
117.1093	21.3
117.2765	50.4
117.35416	23.0
117.62367	16.9
118.3325	16.0
119.04819	104.4
119.08555	3637.6
119.26054	9.2
121.06493	1067.9
121.10179	5020.5
121.45422	42.8
121.47726	68.0
121.57103	65.3
121.76062	58.3
122.10277	15.0
122.45656	42.2
123.08154	766.0
123.11712	6825.1
123.27761	8.1
123.35222	58.6
123.36265	42.2
123.37815	21.2
123.52098	25.2
123.95818	59.3
124.119	355.9
124.6133	28.0
125.05894	626.2
125.09634	2241.9
125.13328	5544.5
125.19769	12.3
125.26305	10.7
125.3604	10.7
125.37941	24.1
125.40649	26.0
125.45754	13.0
125.57943	97.6
127.07594	1201.9
127.11253	1350.2
127.14819	499.5
127.19644	15.0
128.22215	22.0
129.05576	2303.5
129.09158	2039.0
129.48938	10.3
129.61024	33.9
130.05795	119.4
130.51228	70.0
131.04677	116.8
131.08522	1801.4
132.08835	143.8
133.06473	141.1
133.10223	3341.9
133.35115	15.6
133.38074	38.0
133.41983	22.1
133.53323	29.1
133.65625	11.7
134.10545	244.0
134.51543	42.2
135.08047	1337.0
135.11763	5885.2
135.18167	20.0
135.25459	21.4
135.2747	56.9
135.64662	20.5
135.71185	23.3
135.74832	18.0
136.08235	138.5
136.11937	390.9
136.15727	14.6
137.06223	178.2
137.09708	1965.8
137.13292	2691.5
137.18234	29.2
137.26616	76.3
137.42308	31.8
137.92174	27.2
138.03862	24.9
138.09894	120.1
138.13437	135.5
138.34149	29.2
139.07507	1268.6
139.11292	3067.1
139.14841	1410.3
139.18993	31.2
139.22235	13.0
139.32495	47.0
139.35454	19.3
139.37421	29.1
139.90843	47.1
140.08124	49.0
140.11972	163.4
141.07144	185.1
141.09222	1057.5
141.12726	1147.4
141.16418	432.5
142.07256	213.2
142.08881	73.0
142.13341	86.0
143.06743	119.5
143.08574	214.5
143.10721	1165.7
143.1454	245.7
143.40329	18.8
144.10916	198.4
144.14403	11.0
145.1011	1199.6
145.14249	20.0
145.41798	19.0
147.08258	677.0
147.11737	5910.6
147.35033	19.7
148.11765	181.5
148.23138	22.4
148.45938	39.1
149.09641	751.6
149.13316	5414.9
149.22679	8.2
149.38431	10.4
149.41432	35.2
149.43925	17.2
149.63106	39.0
149.80135	13.1
150.13466	346.0
150.29153	11.6
151.07401	182.5
151.11241	2877.6
151.14821	2319.0
151.31529	17.8
151.38481	55.9
151.53439	13.3
151.68823	28.1
151.77446	13.6
152.01422	11.1
152.11717	38.2
152.14781	120.4
152.22487	18.0
152.30165	32.7
153.09192	761.6
153.12825	2640.1
153.16469	434.8
153.36783	17.2
153.76387	12.6
153.81418	25.5
153.91957	65.1
154.14064	30.4
154.64584	31.4
155.00739	70.0
155.0825	50.5
155.1073	1630.4
155.14377	421.5
155.18195	54.0
155.5238	13.2
156.00702	53.1
156.26469	16.2
157.09142	245.0
157.12341	1098.4
157.26346	44.6
157.40395	12.7
157.81842	49.5
158.12444	34.5
159.11729	1827.3
159.17386	14.0
160.12173	151.4
161.09419	46.2
161.1331	3940.3
161.30461	22.6
161.66429	53.7
161.73479	25.0
162.1312	42.6
162.14842	10.6
162.63916	50.0
163.07368	279.0
163.11198	1020.3
163.14806	2060.7
163.39752	16.0
163.61604	108.4
163.63385	26.1
164.13181	31.7
164.1517	352.1
165.09245	88.6
165.12817	5529.0
165.16377	2156.0
165.65025	64.0
165.72032	73.3
165.74124	31.6
165.80177	18.1
166.06174	84.2
166.12978	166.0
166.1656	70.6
166.17892	31.5
166.6003	37.6
167.10577	162.2
167.14462	2107.1
167.18027	387.0
167.33995	33.2
167.39575	25.8
168.14212	52.8
168.40057	18.1
169.0293	55.3
169.12271	1304.7
169.15663	576.4
169.18672	122.1
171.11653	873.3
171.13805	2114.4
171.8082	10.9
172.13774	50.6
173.09808	67.7
173.13321	2278.5
173.257	10.6
173.36349	13.4
174.1358	111.3
174.16222	81.0
174.6692	17.7
175.11353	182.0
175.14915	3525.0
175.26541	18.1
175.39558	33.6
175.61472	39.8
175.69382	39.1
176.11372	50.7
176.15237	337.4
177.09456	26.0
177.12813	3098.2
177.16457	2395.6
177.51674	36.5
177.80499	58.9
177.86244	18.8
178.00041	67.3
178.13138	147.8
178.17239	236.6
179.10742	29.3
179.14487	3550.4
179.17931	1450.2
179.34367	78.0
179.38318	14.0
179.42108	41.7
179.58711	18.0
179.7829	8.1
180.04478	14.0
180.14842	175.3
180.18402	31.2
181.10136	295.7
181.12401	620.6
181.16039	2674.9
181.27815	27.6
181.442	32.7
181.78445	23.1
182.16022	55.2
183.14133	635.3
183.1617	281.2
183.20958	27.8
183.37234	9.0
183.4006	8.0
184.07385	3616.9
184.18321	19.1
184.31081	38.6
184.4007	78.3
184.67522	89.6
185.09572	85.2
185.13226	1060.1
185.15271	1195.8
185.19498	20.0
185.93831	14.0
186.13876	90.9
187.11349	200.9
187.14877	2245.0
187.21132	16.1
187.23499	40.5
188.11693	82.6
188.15685	66.8
189.09038	108.2
189.12857	25.0
189.16484	3257.0
189.29642	32.7
189.50844	19.6
189.93791	44.8
190.16821	10.0
191.10989	143.3
191.14293	1476.1
191.18083	1285.9
191.37418	48.5
192.08093	23.4
192.1447	139.8
192.18768	61.0
193.12187	192.5
193.1595	2165.2
193.1955	1188.9
193.25218	9.8
193.35153	47.8
193.7093	9.0
194.07863	206.9
194.19937	126.1
194.36975	99.3
194.55238	15.1
194.57259	55.2
195.13885	4293.8
195.17462	1804.9
195.28018	12.7
195.36327	46.0
195.38242	20.1
195.42645	14.0
195.53828	11.1
195.82043	21.0
196.05739	39.4
196.13972	60.1
196.48457	47.0
197.15082	925.7
197.19165	86.0
197.22444	31.0
197.33493	31.3
199.11407	55.0
199.14922	832.0
199.1674	743.6
199.61491	9.0
200.16635	335.3
200.23447	12.1
201.02257	18.0
201.12851	237.7
201.16415	1333.5
201.24945	33.0
201.71097	6.5
202.16534	225.8
203.10619	117.8
203.14468	1106.2
203.18063	2892.4
203.42657	44.4
203.4955	40.3
204.18388	230.2
205.1221	199.6
205.16	929.9
205.19687	1496.3
205.46461	12.0
205.6244	38.8
205.70886	44.4
205.85361	19.3
205.88252	23.9
206.16057	18.0
206.203	44.2
207.13936	862.4
207.1743	2058.4
207.21083	302.2
207.8102	82.6
207.952	12.2
208.17548	103.7
209.12048	487.2
209.15327	2105.4
209.19083	1138.9
209.22121	222.9
209.34093	47.0
209.37279	12.0
209.45201	35.8
209.4969	20.4
209.95016	9.0
210.15692	536.1
210.19397	71.4
211.14954	447.0
211.16835	580.7
211.23972	51.6
211.76328	71.3
212.15384	123.5
212.42105	18.0
213.0554	39.1
213.1257	460.8
213.15527	1111.1
213.17894	709.7
213.2235	253.3
213.39186	61.9
213.42612	13.0
213.71075	26.7
214.18034	33.9
214.213	13.1
214.58601	27.1
215.14635	504.6
215.17906	1278.7
215.50102	26.6
215.53967	18.1
216.11699	34.0
216.444	10.1
217.11949	75.6
217.15785	490.1
217.19673	2182.4
217.26878	14.0
217.61749	29.5
217.65219	38.6
217.97209	12.7
218.02959	19.2
218.12364	107.5
218.15649	50.5
219.13948	196.0
219.17558	1403.0
219.21086	755.0
219.58174	90.0
221.15457	1545.4
221.19009	1880.2
221.22572	1679.1
221.29021	25.9
221.40439	12.2
221.60106	21.1
221.74785	13.2
221.88612	40.8
222.23021	244.0
222.44456	12.7
223.13251	408.4
223.16951	2414.2
223.20473	1092.7
223.2426	318.8
223.30302	11.2
223.5466	33.2
223.57265	42.0
223.72908	166.0
224.13477	37.7
224.17157	215.1
224.22183	25.7
225.16272	353.0
225.18973	286.1
226.05975	21.1
226.36835	19.3
226.96046	112.8
227.02808	6.1
227.14085	442.7
227.17813	453.4
227.20122	964.7
227.27423	12.1
227.48897	59.3
228.1356	92.6
228.16545	27.1
228.20358	17.8
229.16133	479.0
229.1976	914.2
229.7767	27.1
230.02036	54.5
230.15741	157.5
230.19225	36.0
231.13939	276.4
231.17703	900.4
231.21181	1416.6
231.339	24.3
232.18399	13.6
232.21477	142.2
233.1579	155.0
233.19073	1053.4
233.22623	1114.7
233.30086	5.1
233.54565	65.3
233.77412	24.1
234.20602	20.0
234.23474	121.8
234.28992	39.0
235.12967	37.2
235.16998	453.1
235.20583	2206.9
235.24277	937.0
235.39861	42.1
235.44107	9.0
235.71332	28.9
236.05061	26.7
236.17502	51.0
236.21034	40.2
236.24466	446.2
237.01805	24.1
237.18352	1707.1
237.21751	705.4
237.68031	95.2
237.85374	38.0
238.26205	82.7
238.48056	201.4
238.6214	19.0
239.12456	46.5
239.1813	232.2
239.20148	230.3
239.27652	56.3
240.26169	175.7
240.2858	67.8
241.16187	257.9
241.21443	779.7
241.24669	123.6
241.63376	55.6
241.81813	29.6
242.15903	140.5
243.14362	110.4
243.1769	46.1
243.21184	472.6
243.26334	9.2
245.15388	613.7
245.19119	360.7
245.22707	3674.9
245.41068	15.5
245.47067	55.1
245.83614	18.7
245.95572	35.0
245.98299	63.0
246.13129	11.1
246.15134	65.4
246.19006	165.3
246.23141	154.9
246.68813	36.5
246.72736	73.9
247.16867	328.4
247.20697	337.3
247.24449	855.0
247.53494	69.2
247.76265	159.0
248.17012	92.2
249.15063	652.9
249.18559	696.3
249.22118	1710.7
249.25752	555.0
249.31577	16.0
249.46437	29.4
249.49982	69.0
249.76657	22.0
249.84201	36.2
250.0851	7.0
250.15204	186.5
250.18523	54.0
250.22798	114.1
251.15878	118.0
251.20029	1481.7
251.23656	833.1
251.41772	11.1
251.45081	33.6
251.53905	33.0
251.71571	18.8
252.20178	366.3
252.23061	123.7
252.93085	43.0
252.95708	147.5
253.14883	93.1
253.17793	66.7
253.21471	361.4
253.29262	108.6
254.15771	86.2
254.21097	72.8
255.10349	32.3
255.17505	193.3
255.22293	487.8
255.27745	16.2
257.19028	212.2
257.22714	332.3
259.16995	1165.0
259.20535	265.7
259.24225	1250.0
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259.76346	17.1
260.20526	17.5
260.24188	38.8
260.52023	46.1
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261.22162	580.4
261.25861	601.9
262.04858	42.0
262.10486	42.0
262.27502	26.9
263.12079	158.8
263.16501	655.0
263.20239	644.7
263.23773	4616.7
263.31967	6.0
263.34525	17.7
263.46759	81.1
263.5199	13.1
263.56552	24.1
263.6788	82.4
263.72882	13.0
263.98303	29.0
264.16196	22.2
264.19733	78.1
264.24188	110.2
264.67609	13.2
265.04749	96.2
265.14987	71.9
265.19049	181.9
265.2171	724.0
265.25452	800.6
265.31027	12.4
265.40878	20.3
265.69247	60.1
265.8927	49.3
266.05472	51.6
266.22156	212.7
266.25125	57.8
266.32211	15.8
267.21295	268.4
267.2283	245.4
269.19	421.3
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269.33078	23.0
270.08075	17.8
270.18558	37.6
270.23062	334.7
270.28146	10.2
271.17282	83.3
271.20004	111.8
271.24286	877.7
271.3335	7.0
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272.97998	20.2
273.18594	443.8
273.22083	407.5
273.25977	1677.8
273.35931	26.1
274.21957	22.6
274.2569	117.1
275.20071	487.7
275.23505	565.7
275.27341	992.5
275.50851	52.1
275.65936	24.7
275.90768	6.0
276.03076	12.4
276.23279	101.5
276.27792	44.5
276.99753	12.8
277.18103	396.0
277.21487	872.3
277.25259	998.8
277.2869	836.5
277.35834	9.0
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278.25278	108.7
279.09885	64.9
279.23135	1312.6
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280.0061	33.8
280.23468	640.5
280.32034	8.3
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281.24121	764.7
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282.22702	14.0
282.9989	53.0
283.21234	119.6
283.24216	712.3
283.26376	432.0
283.30423	29.7
283.34964	8.0
283.54364	61.9
283.91394	10.9
284.24167	60.8
285.22342	339.2
285.25867	384.8
285.57965	46.2
286.25641	93.6
287.20215	402.4
287.23431	416.7
287.27405	388.0
287.53613	16.6
287.85818	32.2
287.98865	43.6
288.20123	109.9
288.24039	126.5
288.27997	96.4
289.21655	120.5
289.25235	879.5
289.28772	353.3
289.37585	66.8
289.55917	13.0
289.64328	29.6
290.08606	21.1
290.13345	21.3
290.22302	271.5
290.25436	208.5
290.53976	23.9
291.19904	125.5
291.23328	1303.8
291.26904	976.2
291.30402	185.0
291.6756	22.2
291.93103	13.2
292.05786	76.1
292.10336	16.2
292.22314	119.6
292.26981	6.0
292.30499	83.6
292.49551	13.0
293.00653	21.1
293.14438	15.1
293.20395	23.0
293.24759	1693.0
293.27878	636.0
293.34686	6.0
293.40726	44.5
293.57401	28.7
293.75204	12.4
293.78265	14.9
294.24695	111.0
294.81989	61.0
295.23956	71.9
295.26874	257.0
297.22217	888.4
297.2533	401.7
297.31506	6.0
298.02316	53.0
298.25058	90.3
299.2373	2623.2
299.26968	677.6
299.54984	21.0
300.12717	22.9
300.19501	28.5
300.23706	191.0
300.2724	170.0
300.33438	9.9
300.97195	7.1
301.2175	613.1
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301.28726	820.8
301.33423	19.0
301.44244	31.2
301.76944	48.2
301.79904	30.3
301.8392	55.0
302.00452	15.3
302.09515	20.2
302.16003	41.8
303.01465	28.0
303.23071	380.2
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303.29855	200.5
303.34784	40.9
304.2287	64.9
304.26288	33.8
304.35388	5.2
305.24921	1949.8
305.28461	528.9
305.32773	101.1
305.69003	48.5
306.22421	26.7
306.25562	36.5
306.28616	29.0
307.23544	133.6
307.26413	2581.6
307.33389	273.1
307.45612	42.8
307.53482	42.1
307.86542	24.9
308.23639	163.5
308.26419	141.6
309.25992	345.0
311.23672	550.3
311.27393	805.3
311.32776	12.0
311.35535	6.4
311.44464	44.7
311.61002	22.6
312.02368	71.9
313.12875	110.1
313.24869	271.5
313.28735	751.5
313.33774	28.0
313.42267	30.6
313.68259	14.7
313.83624	28.4
314.29102	68.5
315.23132	996.3
315.26855	1806.6
315.30157	657.4
315.40182	16.6
315.48441	28.4
315.63892	12.1
315.83545	41.0
316.20755	73.8
316.27142	257.1
316.30344	58.5
316.58368	20.1
317.18451	30.6
317.24893	12792.1
317.35501	146.1
317.40613	29.2
317.51868	33.1
317.63028	37.0
317.67361	7.1
317.70395	10.2
317.77908	41.2
317.82239	26.4
317.86581	26.8
317.94022	39.0
317.97729	28.3
318.02701	20.0
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318.12939	31.0
318.24921	438.3
318.29456	154.5
318.52954	31.0
319.10229	28.7
319.2283	297.9
319.26254	3202.7
320.10172	23.0
320.17456	62.2
320.22638	83.1
320.26733	242.8
320.51874	18.3
321.27979	1917.3
321.59705	23.1
321.64035	30.4
321.72159	84.0
322.28275	241.4
323.28125	263.8
325.24957	90.1
325.28745	253.8
325.3602	15.7
325.49997	5.2
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326.08951	25.0
326.25616	138.2
326.35492	148.4
326.9194	13.0
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327.22495	48.8
327.26801	681.0
327.30554	292.0
327.63043	27.0
329.24744	1662.0
329.28455	1837.1
329.35086	22.6
329.48984	13.0
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329.8931	22.1
330.12805	40.7
330.24756	290.5
330.28073	131.6
330.4816	8.0
330.76855	246.6
330.84839	14.0
330.97882	14.6
331.05231	82.3
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331.26218	529.4
331.30051	367.7
331.33655	2095.2
331.44141	9.1
331.61359	39.1
331.86121	23.0
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332.15298	29.0
332.29904	45.2
332.34375	336.5
332.64761	7.3
332.67261	19.1
332.96442	24.3
333.19641	95.8
333.24246	1081.5
333.27905	3448.7
333.34869	510.3
333.41513	36.0
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333.50403	30.0
333.55484	33.2
333.69464	13.0
333.78549	20.7
333.95508	11.1
334.05811	32.2
334.28711	570.9
334.35724	170.9
334.41995	58.4
334.46362	10.1
334.52621	5.2
334.95993	19.1
335.10791	254.7
335.18909	5.1
335.2587	3823.2
335.29385	1595.8
335.66611	8.2
335.75061	59.4
335.90253	40.2
335.98807	36.1
336.01825	84.6
336.14651	69.7
336.25659	317.1
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337.54285	39.9
337.98352	21.0
338.28604	162.5
338.41327	88.3
339.26978	403.1
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340.58414	9.0
341.28256	721.0
341.89392	37.9
342.99506	16.0
343.26459	2641.7
343.29807	1468.9
343.81995	18.1
343.94891	17.0
344.00052	14.2
344.26959	222.4
344.30322	72.2
344.33752	18.1
344.53693	41.1
345.28131	868.2
345.31274	352.0
345.77005	9.1
346.28198	65.1
346.31305	104.3
346.87668	22.2
347.00122	10.7
347.25793	425.5
347.29453	3127.8
347.36356	25.1
347.41446	5.0
347.57654	21.3
347.68066	14.7
347.88773	13.1
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348.33627	82.4
349.27066	74.1
349.31244	1470.1
349.34711	2755.8
349.5979	10.2
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349.91446	22.0
350.07056	21.4
350.30527	184.1
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350.79318	35.4
351.24893	246.4
351.29071	91.6
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356.34668	11.3
357.2796	1187.8
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357.35098	1539.0
357.42212	48.0
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357.62817	24.1
357.672	38.5
357.82938	84.4
357.94946	88.1
357.97397	40.3
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358.17859	25.1
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358.24594	86.4
358.28122	184.9
358.34406	73.4
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366.26443	77.5
366.32629	49.0
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371.65808	49.2
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376.33542	102.3
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377.58694	14.0
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377.80273	52.0
377.87463	32.1
377.91962	29.5
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383.31537	83.8
385.31158	627.4
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386.18692	32.8
387.32651	15.9
387.36719	99.2
387.44714	16.4
387.56482	19.1
389.30777	435.7
389.33829	149.3
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390.30124	24.0
390.85266	6.4
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391.90363	25.4
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393.37305	301.3
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394.51712	28.5
395.35425	1757.4
395.44333	8.1
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399.36212	1004.2
399.45041	21.1
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399.92218	27.3
400.33447	41.4
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403.39978	50.1
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411.39615	11.4
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412.36371	63.4
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413.37735	2042.7
413.45776	10.1
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418.07535	56.6
418.1452	81.3
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418.21887	72.0
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418.32379	115.3
418.37515	948.4
418.53619	29.7
418.74976	42.2
418.78525	24.1
418.98453	9.0
419.30579	82.2
419.33365	45.1
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423.36237	6401.9
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431.84357	56.3
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431.94696	54.7
431.99951	25.5
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432.39255	1009.7
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433.83609	7.6
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447.83072	22.0
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460.207	60.5
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460.33328	72.9
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477.06039	56.0
477.15082	16.1
477.21805	74.4
477.39383	18802.8
477.61429	30.3
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477.70566	74.1
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477.91592	91.4
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477.98438	72.1
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478.25366	117.1
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478.51154	43.2
478.54196	38.0
478.56909	27.3
478.69412	22.2
478.78534	33.2
478.86151	7.1
478.92194	74.6
479.05328	68.8
479.1355	6.0
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479.49716	20.6
479.5238	14.1
479.5993	43.1
479.68414	64.1
479.82382	49.9
480.28561	26.1
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487.95236	16.1
491.39987	23.1
493.05981	30.9
494.90591	14.1
495.21695	45.0
495.29303	252.0
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495.76712	106.2
496.20825	25.8
496.34082	2416.4
496.41229	110.7
496.50482	75.6
496.74371	71.8
496.85739	27.1
497.03241	58.4
497.37781	17.0
506.34427	48.9
511.7338	28.1
515.85571	33.2
530.37817	72.6
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572.46814	32.2
589.62305	11.4
595.52521	20.3
613.2149	23.6
615.33899	74.3
615.43829	28.3
617.24731	12.1
640.5144	15.4
655.16162	83.7
657.14056	30.1
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671.49316	10.1
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678.13715	11.3
682.60541	30.0
694.42297	154.2
694.52295	5.0
717.96814	29.1
727.61658	21.0
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768.28027	27.4
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776.15601	9.2
797.14294	13.7
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852.61536	17.6
875.94507	117.8
879.06	16.0
879.31573	7.0
887.43121	86.1
891.31396	43.2
898.70709	27.0
911.88812	35.3
935.43549	25.0
935.94836	15.0
956.65875	32.0
968.42944	40.5
1003.52362	34.6
1064.57483	70.3
1088.62671	33.3
1094.60876	12.7
1122.61035	45.4
1127.95264	32.0
1155.39026	18.9
1179.62842	9.0
1198.02051	30.8
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IHB
PEPMASS=495.404622
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 60.0941; sirius atomic difference: 4C, 12H; buddy atomic difference: 4C, 12H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IHB
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IHB
SCANS=2698
ADDUCT=[M+H]+
EXACTMASS=494.397322395833
FORMULA=N/A
SPLASH=splash10-0002-3944600000-dc0eb7d33ba7dddbf13b
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
46.06466	181.8
55.05462	507.4
55.08758	6.3
55.33446	41.4
57.07061	1206.7
60.0806	43.0
67.0537	119.3
67.07094	17.0
69.06998	895.8
69.10049	10.3
70.07336	143.8
70.1029	11.0
71.048	137.2
71.08504	253.1
71.12325	6.1
71.34853	6.3
73.61557	18.1
79.05478	126.1
81.07112	365.0
83.04851	816.0
83.08505	369.1
83.12553	21.7
83.69162	35.4
85.0654	162.4
85.10094	338.2
85.14139	9.2
85.56226	31.0
86.09638	195.3
89.08134	64.1
93.07017	166.1
93.90165	37.3
95.0842	594.2
95.11788	13.1
97.06542	151.9
97.10116	1220.1
99.04261	111.9
99.07873	177.9
99.11532	237.2
100.5695	13.0
101.05695	35.6
104.10624	1712.7
104.1341	67.3
105.06992	313.7
105.10078	12.1
107.04916	23.1
107.08596	145.0
107.44382	38.7
109.03016	109.2
109.06335	80.4
109.10034	513.9
109.26244	13.3
109.31389	48.3
111.04429	459.6
111.08276	112.0
111.11572	351.2
111.39793	55.4
113.13167	101.1
115.95797	124.5
119.08524	392.1
121.06595	426.7
121.10081	204.0
121.12374	17.1
123.08108	111.2
123.11626	491.5
124.08495	173.1
125.05969	257.4
125.09668	363.4
125.12976	307.1
126.13836	121.1
127.10941	127.0
129.05489	662.8
129.08749	200.2
129.12878	60.2
131.08557	352.7
131.11627	19.1
133.09973	374.3
134.10103	158.4
135.08012	516.0
135.11591	456.6
135.47244	77.5
137.09323	157.3
137.12961	382.8
139.07471	688.3
139.10933	48.1
141.08795	54.4
141.12744	173.0
141.16441	79.1
145.10112	341.2
145.14539	5.2
147.08018	116.4
147.11432	44.9
147.17369	17.4
147.33124	54.1
149.13185	529.1
151.1087	188.7
151.14662	539.0
151.20428	6.1
151.60556	15.0
151.90971	49.4
153.05411	15.1
153.08693	74.3
153.46251	26.5
154.09142	171.3
154.12537	28.7
155.06732	58.4
155.10699	207.0
156.1385	84.8
157.05257	112.5
157.08339	109.1
157.1013	131.0
157.11583	111.5
159.11549	71.5
161.09251	102.0
161.1315	408.6
163.14664	44.1
165.12474	363.5
165.16187	210.8
165.48271	18.0
166.08844	107.0
167.14088	324.4
169.09923	63.8
171.11711	126.0
171.13531	185.5
171.17868	10.8
172.12932	39.8
172.98322	114.2
173.09697	17.4
173.13142	120.4
174.01859	22.2
175.15138	152.7
176.175	47.5
177.12572	122.3
177.16354	111.8
177.3367	12.0
179.01242	34.0
179.14551	243.4
179.17763	206.9
179.38962	6.2
181.12161	38.0
181.1479	33.1
183.11525	201.0
183.15381	21.1
184.07281	1971.3
184.12222	37.2
184.31352	18.7
184.58304	8.4
184.64091	9.7
184.75272	39.1
185.22569	5.0
187.10934	21.0
187.14761	368.4
188.15234	53.2
189.16264	389.4
191.1434	170.0
191.17783	148.5
192.17599	14.1
193.12044	199.7
193.15744	264.4
193.20027	162.6
195.13873	222.7
195.17134	138.2
195.20116	14.2
195.24481	49.8
197.15224	476.8
197.18359	98.0
199.14758	253.6
199.16708	196.8
199.20639	43.7
203.13794	132.9
203.17903	217.6
205.15692	158.6
205.19374	92.0
205.30156	31.8
206.16216	104.1
207.17325	220.3
207.20932	96.1
207.55135	39.5
209.1515	369.7
211.66899	19.1
212.12743	138.6
212.16829	6.5
213.12955	81.0
213.15981	40.0
213.18024	76.0
214.14156	20.2
215.09514	20.7
215.18022	55.1
217.06201	19.6
217.11923	129.7
217.15379	23.2
217.19162	258.4
218.19019	26.2
219.17422	89.2
221.1866	229.2
221.22707	80.1
223.1452	74.4
223.23994	90.2
223.39952	14.0
227.19235	188.6
228.18883	158.1
228.24829	9.0
229.84384	63.0
231.17497	79.6
233.18925	519.2
233.21907	145.0
235.17268	79.7
235.23901	45.7
236.07922	162.7
237.18887	128.1
237.21924	100.0
237.49757	38.0
239.30696	17.6
239.94798	167.2
241.2146	166.1
243.21233	16.0
244.12973	32.7
245.14513	123.6
245.22534	645.3
245.33348	13.1
246.15286	26.1
247.07526	97.4
247.16721	96.7
247.20544	69.5
247.24324	110.4
249.14307	49.0
250.25592	98.6
251.19736	241.7
251.2364	112.5
251.50908	43.0
255.23116	80.0
259.23917	159.0
261.1813	44.2
261.21777	188.2
261.25226	126.8
261.82104	50.1
262.54749	12.0
263.20129	186.1
263.23599	174.2
264.23492	15.0
265.21744	219.3
265.40179	24.7
265.55368	39.1
267.20676	62.9
269.15283	133.1
271.16837	37.8
271.22922	83.2
271.61182	9.0
272.17596	301.5
273.25024	109.3
275.05023	50.8
275.20563	37.0
275.27081	72.5
277.18759	42.3
277.21692	101.0
277.24091	13.0
279.22211	115.0
281.24219	72.0
283.11774	27.2
283.24686	173.7
283.26648	134.4
285.22928	51.2
285.78787	31.5
287.19943	179.8
287.23303	73.1
288.27405	56.0
289.28714	197.3
291.19531	80.4
291.23459	91.3
291.26788	126.2
293.24033	102.6
293.27365	52.0
293.68988	19.2
295.18979	11.6
295.25943	14.4
297.21786	101.9
301.28357	43.8
302.21442	54.9
302.26233	145.0
303.23935	100.2
304.22482	86.5
305.2457	302.7
305.27753	184.1
306.24109	25.0
307.1264	48.3
307.16071	7.0
307.25891	463.1
309.19949	39.0
309.25485	42.0
311.26401	25.9
315.22308	51.6
315.25787	56.2
316.33603	14.3
317.20648	29.0
317.24374	408.0
318.24817	72.1
319.21246	77.6
319.26379	404.4
320.05881	22.0
320.51926	45.6
321.25314	46.4
323.21408	60.0
327.26288	50.1
329.09048	68.5
329.24289	103.2
329.27786	104.1
331.25809	187.1
331.29517	26.1
331.33569	297.3
331.40195	9.4
333.24115	247.9
333.27679	238.3
333.31754	49.0
333.9527	43.3
335.24814	244.6
335.29456	119.0
335.32739	63.3
339.30228	250.6
339.37686	16.0
341.16599	12.4
341.28226	162.0
341.30972	103.1
343.26047	77.0
343.29877	289.0
345.27481	63.7
347.2175	17.2
347.25113	39.6
347.28833	154.3
349.1189	30.0
349.2674	182.2
349.34634	545.0
349.41119	20.0
350.35391	62.3
351.25235	313.2
353.22467	57.6
353.28293	311.8
354.28397	19.0
355.8017	60.9
357.28177	170.3
359.28879	261.2
359.32721	267.2
361.26953	30.0
361.30411	122.1
362.30139	41.6
363.29639	142.6
363.32278	60.4
365.25958	39.6
365.30426	80.5
367.33612	12.1
368.41	44.1
369.34961	112.4
371.27914	34.0
371.3284	127.0
371.36679	38.7
373.56757	15.0
375.27731	59.3
377.30737	56.2
377.33801	882.2
381.35071	97.0
385.30154	79.9
389.30402	131.9
389.47592	10.1
393.28897	126.6
395.3548	242.1
395.42014	5.0
396.35962	60.0
397.33847	101.0
399.35184	116.8
399.97702	55.0
400.36115	28.3
403.38184	62.4
405.33633	8.4
413.37427	198.1
413.85333	15.1
414.37527	16.1
414.7576	20.2
415.34952	37.7
416.34814	61.4
417.24011	23.3
417.32178	189.3
417.37283	808.1
417.45328	18.5
418.3688	81.9
420.41425	19.4
423.36078	256.6
427.82135	145.8
431.38831	920.1
431.73404	55.8
432.12433	11.0
432.39813	88.0
433.39755	39.4
435.31085	8.1
435.37625	24.1
435.48694	49.7
435.53564	6.0
439.20847	25.1
440.13519	39.0
441.37143	2638.2
441.44211	32.0
441.64288	50.1
442.02557	12.4
442.09213	17.0
442.14331	13.3
442.37311	243.1
443.73883	25.0
445.36172	36.1
449.99695	19.6
450.36041	51.2
450.39319	38.5
451.35217	13.2
459.37924	1898.1
459.48535	6.0
459.74869	18.1
460.38434	152.2
461.91275	11.4
463.11676	38.1
463.29907	27.1
464.10361	75.8
464.35736	68.9
469.71082	10.1
476.37445	34.3
477.19434	12.1
477.26782	52.0
477.31668	66.4
477.39008	1271.0
477.54004	5.5
477.67398	19.1
477.73441	31.6
477.94669	25.2
478.32391	177.9
478.39514	293.8
478.4964	27.2
478.73856	50.4
479.41507	31.0
479.95587	16.2
492.37842	14.9
494.26199	37.8
494.89618	36.0
495.26154	207.9
495.34241	4613.7
495.85678	44.3
495.98758	31.4
496.14301	19.6
496.18256	39.6
496.23471	39.7
496.2587	24.1
496.34311	1255.0
496.42889	9.3
496.61511	17.3
497.26691	31.6
497.57654	27.0
610.30988	35.3
660.88306	77.1
680.98895	18.0
712.23865	36.2
805.48853	62.3
968.01501	17.9
1035.20508	15.0
1049.59338	37.6
1125.04675	19.4
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IHC
PEPMASS=495.404744
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 60.0942; sirius atomic difference: 4C, 12H; buddy atomic difference: 4C, 12H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IHC
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IHC
SCANS=2699
ADDUCT=[M+H]+
EXACTMASS=494.397444466146
FORMULA=N/A
SPLASH=splash10-001m-4944600000-d8b299389a3247f7125e
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
41.03826	84.6
43.05477	135.3
44.05156	49.1
45.0441	205.1
45.06557	15.5
46.06531	1513.6
46.20533	7.2
46.317	46.0
50.93007	13.8
55.02266	165.7
55.05451	482.2
55.08416	5.0
55.10183	5.0
55.36428	93.7
57.07006	1237.1
57.11265	5.2
59.41639	8.4
67.05399	229.0
68.05698	87.1
69.03401	221.4
69.04474	286.1
69.07056	1458.7
71.04898	239.3
71.08547	1925.2
79.05429	187.8
81.0701	1387.7
81.13999	9.3
81.45681	60.1
82.07112	100.9
83.04968	817.4
83.08576	1486.7
83.4272	53.4
84.09209	38.0
85.10138	844.8
86.09421	177.1
87.04337	365.1
91.05499	54.0
93.06931	336.7
93.19516	34.2
95.08558	1478.1
95.12814	11.0
97.0149	68.9
97.0635	385.1
97.10092	1646.0
97.13668	26.2
97.60307	20.0
99.0408	46.1
99.079	228.9
99.11381	94.6
101.05865	202.2
101.52721	14.7
104.10681	3609.4
104.21075	6.4
105.06889	217.1
105.10779	170.2
107.0498	200.2
107.08573	250.0
108.08978	42.0
109.10196	1212.4
109.28984	8.6
109.31896	28.2
111.04351	268.1
111.07896	242.1
111.11682	1167.0
111.16386	6.3
111.22698	15.0
111.48034	13.6
113.09704	182.5
113.13105	31.5
113.41248	16.1
113.98355	260.2
114.02399	26.4
115.05386	30.0
115.07283	91.6
119.08521	603.3
119.31278	22.0
119.75202	21.3
119.77346	10.6
121.06606	479.0
121.10182	525.7
121.17368	14.0
121.42646	21.0
121.57074	24.7
123.1172	330.4
124.1188	242.4
125.05954	667.8
125.09315	126.6
125.13351	448.0
125.23667	37.9
127.07729	32.4
127.11108	341.1
128.08067	29.4
128.11098	23.5
129.05391	369.3
129.09286	168.1
129.12825	47.5
129.47658	52.1
133.09958	207.8
133.11102	120.4
135.07758	131.1
135.11674	1476.4
135.32225	38.0
135.48418	32.7
135.5168	11.6
136.01978	119.5
136.12135	39.7
137.093	305.0
137.1321	281.6
137.70883	15.4
139.07433	299.7
139.11143	498.5
139.14726	90.1
139.41048	11.6
141.0905	67.0
141.12779	610.9
142.1347	62.8
143.06764	170.6
143.1062	601.1
144.10471	27.3
145.10014	180.4
145.20531	32.2
147.08029	67.0
147.11661	238.0
148.11745	407.1
149.09927	392.5
149.13152	1154.0
150.19646	25.6
151.07141	43.6
151.11194	628.3
151.14597	389.1
151.18756	5.0
151.29819	30.0
153.08527	84.5
153.12688	243.6
153.32806	19.3
155.10493	186.9
155.64265	29.5
157.08032	45.9
157.10182	109.1
157.12012	157.5
159.07831	101.1
159.11548	250.6
159.47798	20.2
161.09756	17.0
161.13339	696.1
162.1385	120.5
163.11212	78.1
163.14952	452.1
165.12692	454.7
165.16148	322.1
167.10446	205.4
167.14281	212.1
169.10394	55.9
169.11848	215.6
169.15869	9.2
169.19269	124.4
171.1002	90.1
171.1358	110.5
172.12492	21.0
173.13278	235.7
173.62007	29.1
175.14719	248.2
175.39789	21.3
175.48601	9.6
177.08331	100.7
177.12672	931.1
177.16328	511.0
177.22183	5.0
178.16357	83.7
179.14339	706.3
179.17789	600.3
179.9171	18.0
181.12338	166.6
181.1563	529.0
181.25363	7.1
181.77248	21.6
182.11659	106.9
183.13838	271.0
184.07323	5332.9
184.18216	16.2
184.27184	14.1
184.30962	35.6
184.3474	56.4
184.50795	30.0
185.09888	30.7
185.15222	181.5
185.63153	10.0
186.90587	27.6
187.14682	170.3
189.13156	101.1
189.16167	365.1
191.10825	36.6
191.14311	383.1
191.17842	392.7
193.159	517.0
193.19135	50.2
193.23662	6.8
194.15877	36.9
195.13785	806.3
195.17409	448.9
195.51782	17.1
196.12303	163.7
196.17073	118.0
197.15036	87.1
199.13422	148.1
199.16934	185.4
201.1232	139.9
201.16341	58.6
203.01765	38.1
203.14133	207.9
203.17949	284.0
205.15378	67.6
205.19569	54.5
206.16248	58.0
207.13437	155.8
207.1738	682.4
208.05264	50.3
208.13753	18.0
209.1523	234.9
209.19026	80.2
210.16164	120.4
211.14922	34.3
211.23999	17.4
212.13034	183.1
213.16241	251.5
215.14618	74.6
215.17987	97.2
216.15695	62.6
217.15245	191.0
217.19147	291.0
218.03734	46.2
219.17274	224.0
219.2108	259.1
219.41312	27.1
221.15294	186.7
221.179	93.8
221.2276	238.0
222.15422	18.0
223.16336	91.2
223.20601	81.2
223.25963	10.1
223.37378	36.5
224.10051	44.1
225.18333	176.2
226.47572	34.4
227.02708	84.1
227.19701	124.9
227.51454	19.1
229.15866	102.9
229.19673	82.8
231.13863	567.1
231.16512	136.6
231.21117	362.7
231.50266	49.1
233.15733	83.1
233.18806	228.1
233.22198	165.7
233.27324	7.0
235.16254	115.1
235.20535	74.1
237.18356	449.5
237.22032	56.1
238.1028	34.8
239.17964	154.2
239.27051	99.0
241.16109	120.0
241.19281	148.6
241.20999	88.0
242.1947	59.2
243.20416	146.0
245.22513	684.0
245.28427	12.0
246.15924	107.4
247.2057	82.4
247.23978	134.0
249.1562	124.2
249.18149	197.2
249.21829	138.6
249.25774	169.8
250.26549	15.0
251.20058	546.1
251.23689	378.4
251.41385	7.5
253.12149	208.5
254.19656	58.3
255.0853	121.6
255.20926	208.8
255.23099	224.5
257.18945	41.6
258.11609	20.2
259.16763	128.0
259.242	165.8
261.21805	143.0
261.25491	137.0
261.9574	29.0
262.22037	60.2
263.17654	105.5
263.23648	771.5
264.23715	225.0
264.2822	8.0
264.94894	19.3
265.21927	290.8
265.54364	20.2
266.46249	58.0
267.18542	159.1
267.20926	77.0
269.23523	60.2
269.7308	36.1
270.28079	161.8
271.14334	12.2
271.20618	90.1
271.24249	123.4
272.17007	56.6
272.20972	81.0
272.25537	8.0
272.70813	39.6
272.82785	9.1
273.09839	113.8
273.16318	50.9
273.21707	253.0
273.79666	49.5
275.16547	16.3
275.23755	42.3
275.27878	32.9
275.80725	35.0
277.21707	45.5
278.22058	116.1
279.16714	68.2
279.23373	424.5
280.23245	147.6
281.23071	225.1
282.94492	32.2
283.21402	50.0
285.25806	73.3
286.2196	12.9
287.23578	170.2
287.27612	154.3
287.41718	51.4
289.28699	324.1
291.23306	67.3
291.26871	294.8
293.24908	257.4
293.28409	93.1
294.25107	66.3
294.28455	74.5
295.20853	122.8
295.24588	104.1
297.21838	81.2
297.27045	168.1
297.58408	23.6
297.79984	17.0
299.23383	352.7
300.23251	123.2
301.21771	97.5
301.24866	246.3
301.29086	244.0
302.15402	14.2
302.29596	58.3
303.23743	41.1
305.23999	53.0
305.27557	7.0
305.31201	26.1
306.22809	83.9
306.2482	61.1
306.2847	140.2
306.96811	17.1
307.23785	248.3
307.2597	466.1
307.29794	71.8
308.19345	72.3
308.26047	111.0
308.32114	7.0
309.25375	30.6
311.23029	218.3
311.26572	115.9
311.45544	26.2
312.26065	80.4
313.27429	229.6
315.23633	34.2
315.27643	19.5
316.2742	58.5
316.31055	88.1
316.34503	17.3
317.24738	1550.4
317.28342	169.5
317.32559	149.0
317.44937	35.4
318.24374	116.6
319.23047	37.5
319.26279	188.0
319.30603	305.2
320.27484	34.1
321.24896	92.1
321.27426	70.7
321.32251	61.6
322.272	226.2
322.36932	7.0
323.25681	48.2
323.2753	64.0
325.2475	45.0
325.29138	109.1
325.34821	5.0
326.52853	18.0
327.26868	269.2
328.30359	23.7
329.24496	161.2
329.28201	473.6
331.2662	405.8
331.30173	133.4
331.33514	334.1
331.56851	12.2
332.26581	236.2
332.33371	127.2
332.3667	21.5
333.23618	9.0
333.28027	348.0
333.31183	269.2
334.96613	21.3
335.2608	294.3
335.29633	391.0
335.32578	180.8
335.39807	16.0
335.79715	10.2
336.27109	18.0
337.18271	19.7
337.20923	38.0
337.25397	246.0
337.27335	126.0
337.32419	9.0
339.30063	26.0
341.28284	159.1
341.31085	71.8
342.27173	37.6
343.26062	143.5
343.29968	215.2
343.33719	99.5
343.48325	13.5
344.23157	29.0
345.27075	132.2
347.26163	204.1
347.29681	259.1
347.94519	31.2
348.29599	29.6
348.3334	107.9
348.38626	30.0
349.31021	77.2
349.34564	736.6
352.25156	41.4
352.29819	19.3
353.13651	149.8
353.20493	10.2
353.28979	21.2
354.12781	31.8
356.15704	102.7
356.26126	129.9
357.27689	354.8
357.30609	119.5
357.73007	61.9
358.57272	31.4
358.9545	5.2
359.24707	19.9
359.29715	656.5
361.30765	930.9
361.38977	8.2
361.70721	50.0
361.94305	5.2
362.26956	27.7
363.31659	107.7
363.64636	40.6
365.27264	18.4
367.35675	192.8
368.34683	55.4
369.31299	29.1
371.29343	86.4
371.42105	22.0
372.02448	11.0
375.02048	73.9
375.32034	187.1
377.34323	728.8
378.30286	145.3
378.34268	34.0
378.98566	25.9
379.3158	126.8
380.20953	101.1
381.23355	53.1
381.31796	8.1
385.24011	25.4
385.3678	104.2
388.92288	32.7
389.31015	72.5
389.33954	113.3
390.39627	16.2
391.13272	78.5
391.34677	98.9
393.36044	227.1
393.43671	12.7
394.1983	16.0
395.34515	315.1
396.29364	137.2
397.33279	41.8
397.38232	82.7
398.23386	21.2
399.35406	356.6
399.42108	20.4
404.34296	28.4
405.36676	217.5
405.92517	22.0
407.35602	71.2
409.30225	39.2
409.69031	105.5
411.06967	13.1
413.27298	29.6
413.32874	48.3
413.37271	197.0
413.98047	51.0
414.36899	19.4
414.95724	26.3
415.36108	126.0
415.41055	7.0
416.35489	112.0
417.32654	26.8
417.37158	1848.8
418.37518	196.4
419.32675	117.0
421.36423	29.2
422.51428	15.2
423.36169	1197.2
425.34253	27.5
426.21796	23.0
429.36127	46.9
431.38712	3204.7
431.73511	16.1
432.0242	16.1
432.05322	30.8
432.23752	161.1
432.38995	424.6
432.47244	5.0
432.59009	46.0
432.64594	5.0
433.0574	27.2
433.11633	17.0
434.97104	7.1
435.37027	46.6
436.38727	103.2
441.37222	5222.9
441.4426	145.1
441.49356	6.2
441.85556	22.2
441.91028	13.0
441.9549	48.1
442.06366	28.6
442.29761	25.1
442.3757	905.3
442.70758	32.5
442.75845	16.1
443.33719	47.4
445.23969	26.7
445.36005	74.1
449.34488	14.3
449.40451	73.8
450.41925	144.0
450.84326	15.1
457.37231	25.7
459.30899	42.0
459.38205	3170.9
459.45859	61.1
459.82321	38.1
459.89041	22.0
460.15891	48.4
460.21829	40.2
460.30731	12.1
460.3829	797.4
461.36072	10.0
461.42828	80.7
463.29904	101.3
463.36472	16.0
476.40173	16.9
477.39233	3586.9
477.64624	24.1
477.78796	17.0
477.85638	21.2
477.9248	21.5
478.32877	454.2
478.41776	479.5
478.51797	7.1
478.69501	69.1
478.73862	6.1
479.39471	145.6
479.53668	20.6
485.86063	166.9
489.61227	20.9
495.12897	17.2
495.25458	130.2
495.29944	77.0
495.34262	2396.5
495.44492	192.8
495.82883	17.7
495.91098	14.3
495.96548	63.7
496.229	44.5
496.33954	2533.6
496.43454	20.0
496.65472	25.6
496.87949	9.0
497.21313	47.4
497.40674	20.1
497.71509	44.7
548.80389	83.0
548.83643	57.0
553.31348	22.1
773.35535	46.4
903.95972	18.2
930.50995	16.0
1034.78455	24.1
1102.0575	54.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IHD
PEPMASS=495.40472
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 60.0942; sirius atomic difference: 4C, 12H; buddy atomic difference: 4C, 12H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IHD
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IHD
SCANS=2700
ADDUCT=[M+H]+
EXACTMASS=494.39741976144
FORMULA=N/A
SPLASH=splash10-0a6v-4955700000-8c1a112fd921fd723f9f
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
41.25801	47.2
43.0187	38.7
43.0567	425.5
43.07836	14.5
44.05143	25.4
44.99817	29.6
45.03559	124.4
46.06666	1022.9
46.09383	29.3
55.05555	110.3
55.10659	16.2
56.05533	23.1
57.03415	157.1
57.07191	2324.3
58.25622	11.0
67.05508	141.1
69.03308	60.9
69.07217	1519.3
70.79777	46.5
71.05244	110.0
71.08718	1711.0
72.01568	9.5
73.24411	27.4
73.69555	51.0
77.04041	137.2
78.61931	17.0
79.50333	8.0
81.07195	1209.1
81.1051	18.0
83.05171	235.0
83.08764	1979.6
83.39064	31.4
85.02951	318.8
85.06682	340.6
85.10432	621.5
85.47498	42.1
85.5521	15.2
86.19502	7.5
91.05875	168.0
91.07983	52.1
93.07235	605.8
93.10712	16.0
93.20742	8.2
95.08749	1108.2
95.70161	25.3
97.10278	2061.5
97.13934	32.0
99.04562	190.2
99.08189	513.2
100.11613	35.2
101.06004	331.8
102.54382	9.4
104.10914	1037.6
104.15163	15.4
104.16826	14.1
105.03712	143.8
106.07652	171.6
107.05125	255.2
107.08674	334.4
109.0556	14.5
109.10286	1065.2
109.13725	25.1
109.41647	6.6
109.4548	62.6
109.62206	43.3
111.04668	39.1
111.08245	301.8
111.11897	2094.0
111.1615	40.9
111.19698	14.0
111.36243	6.0
112.04649	66.7
112.11928	31.1
113.0629	154.0
113.09594	292.2
115.07648	289.6
117.07156	60.4
119.08724	332.5
120.08909	84.0
121.06806	237.4
121.10351	772.0
121.14813	16.2
123.08198	96.7
123.11887	909.1
123.16378	19.2
125.05939	88.0
125.09758	417.2
125.13401	683.6
125.1713	30.1
125.18695	23.7
125.45538	22.2
127.14973	403.2
127.18144	26.8
128.19818	26.6
129.05769	933.0
129.48749	12.1
130.05795	51.0
131.08382	152.2
133.10252	324.7
133.14496	6.2
135.08167	139.2
135.11938	1016.8
136.12189	324.3
137.09869	383.4
137.13515	627.8
137.17699	5.3
139.11322	476.3
141.09178	283.9
141.12759	336.4
141.16409	6.0
142.09827	34.6
143.0853	84.7
143.10802	632.7
145.1024	214.6
145.15202	12.0
145.5282	83.4
147.11841	1157.5
147.1669	11.2
147.85197	58.2
149.13484	342.3
149.17632	5.4
150.04951	70.8
151.0746	255.1
151.1133	267.0
151.14925	896.8
153.10475	170.1
153.12695	347.0
155.0808	43.6
155.10782	410.8
155.14423	185.9
155.2782	31.1
157.10133	61.8
157.12596	107.4
158.13046	160.7
159.11955	358.1
161.09627	25.0
161.13425	957.2
161.18172	19.6
163.11153	55.6
163.14999	743.4
165.09459	56.7
165.12903	1341.9
166.1321	92.4
167.10808	190.5
167.14426	357.9
167.5826	33.8
168.5385	16.0
169.10353	42.5
169.15837	77.0
171.1174	133.6
171.13635	61.1
172.13551	16.4
173.13533	384.0
173.18913	17.2
175.11299	158.4
175.15005	896.5
175.20778	14.0
176.38229	6.3
177.12885	322.6
177.16652	216.5
177.38245	49.0
177.60483	26.6
177.71638	12.2
178.16409	134.3
179.14595	549.9
179.1817	151.9
181.15958	282.8
181.19283	19.4
181.21123	7.2
181.34135	17.8
183.13945	209.4
183.17725	11.2
183.20029	7.1
184.07645	511.9
185.12685	130.1
187.1492	150.8
189.14124	154.1
189.16457	857.2
189.22456	12.4
191.14687	127.7
191.18214	183.8
193.11653	19.4
193.15735	151.3
194.16682	116.0
195.13956	984.5
195.1734	466.6
196.13931	176.0
197.15054	286.3
199.10687	58.0
199.14949	273.7
199.16673	210.0
199.2056	7.0
201.1647	472.3
201.2338	5.5
203.14224	51.9
203.1763	96.8
204.15114	52.2
205.12373	116.3
205.16199	789.6
205.19226	391.5
206.13002	89.1
207.13786	109.3
207.17583	349.2
207.24286	6.5
208.95142	82.5
209.12901	107.3
209.15677	517.6
209.19034	172.4
209.22099	41.9
213.16426	15.2
213.18533	119.6
215.17682	215.2
215.23572	5.0
217.12753	37.0
217.15988	116.4
217.19237	190.6
217.68967	13.4
218.99451	98.6
219.13512	79.4
219.17801	181.6
219.21106	482.8
219.26961	10.0
221.15991	88.8
221.19563	234.3
221.22238	122.0
221.98651	129.6
222.23097	80.3
223.13298	137.5
223.16911	158.0
223.68924	13.4
223.81773	9.6
224.16966	136.5
225.18883	102.8
226.96266	79.2
227.1783	141.4
229.15804	52.8
229.19569	357.9
229.24178	11.2
230.15633	95.3
231.17253	46.4
231.21036	288.0
231.77623	33.0
233.15973	33.1
233.22554	259.4
235.06471	9.0
235.16592	361.2
235.20824	113.5
235.23981	125.4
235.80688	19.2
237.18416	171.5
237.22093	144.2
238.18336	10.0
239.14502	35.0
239.23648	43.0
239.31177	27.3
241.00174	20.5
241.21686	365.5
243.1741	40.0
243.20622	19.2
244.43884	56.0
244.45515	26.1
245.1554	323.3
245.22949	612.6
246.15506	69.8
247.17145	187.6
247.2084	114.1
247.24089	115.0
249.15184	146.8
249.17824	170.2
249.21588	164.2
249.25658	149.5
249.90056	17.0
251.19501	64.0
251.2366	331.6
254.62851	15.0
255.15862	50.1
255.21028	179.9
259.16702	263.2
259.20923	109.4
259.24615	109.2
259.53516	15.1
260.17078	62.5
260.24515	163.1
260.30038	10.6
261.18442	43.5
262.22174	45.6
262.26501	40.9
263.16296	66.0
263.19598	114.9
263.23853	403.2
263.27173	72.4
263.48279	38.3
263.61838	15.1
263.64096	42.2
263.8403	33.8
263.96292	21.1
264.17654	33.3
264.23322	58.7
265.04935	80.0
265.21762	232.9
265.26489	11.0
269.28165	43.3
270.95248	94.0
271.24344	363.1
271.57379	15.2
272.17059	8.2
273.19067	101.1
273.2186	120.6
273.25793	171.0
274.19376	268.7
275.1991	11.1
275.23969	93.1
275.26877	18.2
277.18231	32.0
277.216	156.2
277.27979	5.1
279.23022	705.5
279.29282	26.1
279.52115	17.4
281.24503	67.8
283.24536	345.6
285.26428	66.2
285.91522	21.5
286.33356	7.2
287.20627	13.2
287.27643	325.0
287.33466	7.0
289.25015	257.0
290.14795	17.2
291.22702	18.0
291.27036	214.0
291.95251	108.5
292.23282	73.1
293.22443	39.1
293.24979	495.8
293.28549	360.5
293.33771	8.0
293.61075	14.3
294.24976	322.2
295.26154	98.4
297.11612	152.4
297.17383	6.1
297.22778	162.2
297.25122	104.3
297.89438	13.1
299.23886	721.1
299.27487	278.2
299.53448	20.1
299.67999	20.2
300.24524	261.8
300.31628	18.4
300.69135	32.5
301.25299	85.1
302.21875	38.1
303.23349	66.6
303.27249	212.7
304.93933	28.1
305.21213	213.4
305.24869	416.4
306.24649	30.0
307.26587	661.9
307.52509	30.1
308.26398	97.0
309.25653	170.8
309.63678	20.4
311.24222	79.2
311.27161	289.2
313.21564	26.8
313.24243	22.0
313.28195	92.3
315.23392	554.5
315.26932	405.7
315.30148	282.0
316.3028	48.2
317.2489	2186.9
317.43527	28.5
317.60663	16.0
317.74463	27.0
318.25427	203.2
318.33273	5.1
319.26517	1410.6
320.27029	74.6
320.46555	37.0
321.13821	17.0
321.26971	53.4
322.06256	26.9
323.27002	128.4
323.33606	15.8
324.26294	41.6
325.25363	140.4
325.28076	105.4
325.62201	40.6
325.71622	24.8
326.20789	72.0
327.27448	34.1
329.24844	313.0
329.28696	304.7
329.80212	21.2
331.26331	152.1
331.29611	83.9
331.3381	680.3
331.75693	45.0
333.24225	202.4
333.28052	369.7
333.34302	27.6
334.28714	343.6
335.25928	638.3
335.29193	418.0
335.6312	30.1
335.72488	44.9
335.77167	5.0
336.26251	12.1
336.29968	50.3
336.5878	16.0
337.23889	12.0
339.16125	129.4
339.26685	46.7
339.88162	35.6
341.28732	98.0
342.32288	92.3
342.8436	70.0
343.27161	370.4
343.34006	34.0
344.2681	39.9
345.26892	71.1
347.26559	171.6
347.29358	351.1
348.29352	133.0
349.26956	93.5
349.30643	290.0
349.34814	766.6
350.31473	101.0
350.34854	121.2
352.01895	134.3
353.01382	49.5
353.2822	20.0
354.28909	17.2
355.29642	134.7
355.35397	5.4
357.27872	460.6
357.30978	404.5
357.35416	110.8
359.26846	49.3
359.29703	102.2
359.33505	47.9
360.20081	81.2
360.51535	25.1
360.54303	8.0
361.26956	230.2
361.31409	281.0
362.12534	29.7
362.30148	36.2
363.29199	75.8
363.32703	87.1
364.32315	127.3
365.26468	115.7
367.33237	60.4
369.21033	36.5
369.27429	43.4
369.31512	72.8
371.29135	216.0
371.36539	105.0
373.30618	99.8
375.28925	400.7
375.3277	234.5
375.3587	286.3
375.67993	16.3
377.297	23.4
377.3436	355.6
378.35364	111.0
380.46283	57.6
381.35056	24.4
385.23224	8.7
389.228	69.7
390.30728	35.9
393.29974	85.1
395.00665	75.1
395.35425	83.7
396.34613	58.0
397.80377	38.4
399.18857	60.4
399.36185	137.3
406.17725	58.9
407.31512	196.1
408.18484	19.3
408.49713	24.1
413.38229	141.0
413.69904	16.0
414.49435	5.6
415.35574	70.9
415.39713	105.9
415.44333	12.2
416.36035	141.8
417.37402	1149.5
417.45197	15.1
417.70068	29.3
417.99908	44.2
418.36786	145.9
418.81451	9.2
420.08859	43.1
421.31903	24.7
422.12167	18.8
423.29855	20.0
423.3645	716.5
423.44269	7.0
423.76947	28.2
423.8139	10.3
424.14325	21.2
424.35858	157.0
427.06912	104.4
430.77231	43.2
431.38785	1234.4
431.4794	7.2
431.82721	63.1
432.02902	17.0
432.39706	201.6
433.31662	23.0
433.36731	10.3
433.62793	30.0
435.38129	115.4
440.1485	65.1
441.12906	57.7
441.27197	12.1
441.3728	4776.3
441.4696	17.0
441.54315	11.1
441.59473	73.9
441.92993	17.2
442.00815	25.5
442.26123	28.1
442.3783	569.7
442.44186	15.1
442.86899	33.3
443.49625	18.9
449.40042	155.8
451.35446	96.0
451.90015	12.9
453.32227	82.7
454.37067	119.7
459.31479	104.0
459.3847	3826.5
459.49655	7.6
459.71805	23.6
459.96576	25.0
460.38159	517.2
460.46704	29.6
461.16379	63.2
461.33612	108.0
461.36578	39.0
463.48239	60.1
477.27859	16.7
477.39456	5866.2
477.74738	13.2
477.92889	23.6
477.99057	21.4
478.12997	29.4
478.33258	201.6
478.38931	248.4
478.43842	137.3
478.5463	89.0
478.7514	15.4
478.80756	72.3
478.98706	12.1
479.41199	26.2
480.62326	19.6
481.48456	28.6
494.85614	34.4
495.1965	38.8
495.2211	32.5
495.25827	19.2
495.34448	3909.1
495.46527	59.9
495.49075	18.2
495.65692	5.5
496.17969	21.3
496.34451	1125.6
496.82281	12.1
497.33823	31.1
497.66199	66.7
497.6991	36.3
502.5217	25.4
600.37634	28.8
662.94788	25.6
669.32037	12.1
685.98608	26.1
686.49683	41.0
772.63971	21.1
794.35651	30.4
870.36346	28.3
880.77777	9.6
897.73462	36.0
951.90741	29.3
998.53632	25.4
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IHE
PEPMASS=495.40472
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 60.0942; sirius atomic difference: 4C, 13H, -2O, 1P; buddy atomic difference: 4C, 12H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IHE
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IHE
SCANS=2701
ADDUCT=[M+H]+
EXACTMASS=494.39741976144
FORMULA=N/A
SPLASH=splash10-05qc-5955700000-1f1709b093a3a09daac7
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
25.83329	48.0
41.04034	262.5
43.01809	206.2
43.05495	441.9
43.07454	22.3
46.06607	619.0
55.0185	191.4
55.04103	8.0
55.05462	894.3
57.07064	1693.7
57.12411	13.0
57.27141	17.4
57.37973	20.2
60.08146	197.5
63.06423	168.2
67.05451	454.3
69.0708	1700.0
69.208	44.0
69.2223	7.2
69.45377	11.0
71.01231	69.2
71.04823	49.4
71.08646	996.1
71.14782	47.0
71.52484	30.5
73.06657	103.9
74.05914	59.3
77.03649	201.7
77.06796	10.1
77.65848	39.8
81.0706	1776.7
81.11942	12.1
83.04868	241.2
83.08637	2983.8
83.12762	32.7
83.14869	11.4
83.25774	19.6
83.43913	28.9
84.43786	35.8
85.01018	17.8
85.02859	1138.7
85.0648	250.0
85.1033	428.6
85.13654	9.1
85.20817	23.3
85.35439	30.5
85.70541	85.1
86.09933	50.1
87.04297	80.3
91.05402	106.9
91.08288	6.0
93.07008	305.3
95.08623	614.2
95.9698	12.5
96.17357	15.0
97.0645	364.6
97.10181	1555.3
98.10481	126.8
98.12504	17.6
98.64471	17.1
98.8728	30.0
99.04231	48.2
99.07964	142.6
99.11586	345.0
101.05861	207.5
101.50251	43.4
102.02445	154.3
103.04127	126.0
104.10764	944.9
104.38425	29.2
105.06892	109.0
107.08823	399.7
108.08913	264.0
108.13004	22.2
109.06501	249.3
109.10148	978.2
109.19495	11.1
110.10305	163.5
111.04312	340.2
111.08027	391.8
111.11774	1275.1
111.15738	22.1
111.25044	24.0
112.04766	37.2
113.09657	147.0
113.13007	133.4
113.4621	15.0
115.07361	365.2
117.06298	118.0
117.07267	141.0
119.08577	571.2
121.06424	299.4
121.10218	721.0
121.14648	20.4
121.17519	6.0
123.08015	393.0
123.11614	914.2
123.15851	13.0
125.05946	194.3
125.09693	639.5
125.132	321.7
127.11212	35.1
129.05409	467.7
129.09097	805.6
130.05614	109.6
131.08543	275.5
132.63086	22.0
133.06139	38.7
133.10107	244.3
135.08014	393.1
135.11693	835.0
135.2088	11.9
135.30368	27.2
135.39146	7.2
135.47086	40.6
135.81348	13.4
136.12381	89.0
136.74739	12.0
137.09735	26.5
137.13071	194.9
139.07541	238.0
139.11354	213.3
141.08781	20.0
141.12706	384.7
141.16414	134.8
142.37537	11.0
143.10544	389.4
143.14822	14.1
145.10344	175.0
146.95107	15.5
147.07755	27.0
147.1163	628.2
147.16823	12.6
147.39824	32.0
147.52184	24.9
147.6897	23.2
149.02394	35.7
149.09679	310.2
149.13278	868.2
149.55519	15.5
151.11008	314.7
151.14769	270.0
151.19366	7.4
151.95718	18.0
153.09081	269.4
153.12602	363.8
153.16238	177.2
153.20038	7.0
155.07414	12.2
155.10652	169.6
157.08455	186.1
157.12193	241.6
157.26006	19.0
159.02849	61.6
159.11774	686.8
159.17596	7.1
161.13255	1031.8
161.18596	13.0
161.28006	28.7
161.35515	5.0
161.74411	23.3
161.78833	7.0
162.13753	338.2
162.17815	22.0
163.10916	32.0
163.14806	375.0
165.08261	28.7
165.12839	801.3
165.16151	242.4
165.21667	7.0
165.79083	12.0
166.13142	72.6
167.10831	153.6
167.1412	373.3
167.18079	120.2
169.1207	145.1
169.23932	60.9
171.09846	177.8
171.13461	360.1
171.40092	87.9
172.98976	46.0
173.12802	154.1
175.10872	148.8
175.14812	471.0
175.54222	44.0
177.12808	779.6
177.16408	295.5
178.16003	43.9
179.10799	66.7
179.14552	661.5
179.18066	459.9
179.23383	17.0
179.26152	21.0
179.42926	17.7
179.57176	18.4
181.12291	447.0
181.15778	240.2
181.19043	84.2
182.02849	33.1
183.0397	34.3
183.13815	237.1
183.17038	88.2
184.07257	373.3
185.07895	133.1
185.13019	217.3
185.15027	103.3
187.10687	66.2
188.14601	20.7
189.12387	93.0
189.16357	420.0
190.12926	44.5
191.14069	435.7
191.17719	278.2
191.22035	14.4
192.17812	50.5
193.15694	758.3
193.19212	109.1
194.16083	158.6
195.13573	636.0
195.17157	293.7
195.19537	139.3
195.47975	7.0
197.1519	331.2
197.22008	5.0
199.16737	143.8
200.15146	54.0
201.12511	166.7
201.16289	383.9
203.14204	151.1
203.17612	448.1
203.51305	67.6
203.63985	10.0
203.8046	6.0
204.35036	85.0
205.15681	83.3
205.1927	97.4
205.23096	11.1
206.29361	8.0
207.17175	295.8
207.21196	168.0
207.24426	14.0
209.11905	60.5
209.1521	355.3
210.15233	8.2
211.02307	17.6
211.1669	58.1
213.13547	23.4
213.16402	368.9
213.18343	136.3
214.15443	153.0
215.17999	316.6
215.35347	19.9
216.18466	80.6
217.12149	86.5
217.15775	193.2
217.19125	267.4
217.58789	31.8
219.17357	215.9
219.21202	262.9
221.15677	53.4
221.19377	116.7
221.22716	112.7
221.58873	11.0
221.93138	22.5
223.1443	87.5
223.17148	409.6
223.20274	130.6
225.15944	199.2
225.21289	7.0
227.17744	44.0
227.78021	39.2
227.81529	5.2
229.15845	181.2
229.19922	175.6
229.26804	10.5
230.1963	46.5
231.13042	88.2
231.17703	54.5
231.2088	173.0
231.25047	16.0
233.15074	46.4
233.18835	166.4
233.22229	238.0
234.06815	37.6
235.13023	66.8
235.2043	194.1
235.23532	175.3
235.8266	48.5
236.14252	114.1
236.20662	6.1
237.18298	113.7
237.22147	74.2
238.15482	8.1
241.15413	13.8
241.19707	137.6
241.88312	34.3
242.86844	24.0
243.17027	44.6
243.20522	151.0
243.8938	24.2
244.96507	58.1
245.14827	52.3
245.18816	183.7
245.22479	307.8
246.55714	60.0
247.20676	187.3
247.23888	254.4
247.29994	10.0
249.14822	182.6
249.21628	131.3
249.25667	128.0
249.62413	16.3
249.65715	47.0
250.5921	25.8
251.17735	77.8
251.20201	283.3
251.23804	72.4
255.16632	85.7
255.2303	482.3
256.17786	52.5
256.29987	40.2
258.11441	79.1
258.22998	154.2
259.17157	283.6
259.20911	143.2
259.24243	51.6
259.53909	30.0
259.66815	27.4
260.16904	132.5
261.18695	131.9
261.21317	118.2
261.25464	255.1
261.66107	13.1
262.22348	46.2
263.16522	201.6
263.20053	121.2
263.23746	430.8
263.27133	62.7
264.23596	206.5
264.30353	8.2
265.21201	175.0
265.24756	171.9
265.29639	10.0
266.22452	105.0
267.17453	19.1
267.23135	32.8
269.18912	118.4
269.21567	54.2
269.24869	118.0
270.94623	15.8
271.20474	95.6
271.24161	156.4
271.29062	12.1
272.17346	153.6
273.22638	77.9
273.25647	194.2
273.30276	17.0
273.47467	8.2
274.18777	71.1
275.26898	130.1
275.41098	39.7
277.17691	261.3
277.25089	543.5
279.12201	87.5
279.22992	397.0
279.26587	126.9
279.34354	7.0
279.68652	37.2
280.23126	43.2
281.2287	190.4
281.24829	198.2
282.39661	20.0
283.24295	127.8
283.25897	173.7
285.21725	123.7
285.25482	59.0
285.42819	50.2
286.22696	56.3
286.25699	155.7
286.31183	5.1
287.20013	219.1
287.23373	218.1
287.26987	162.2
289.20898	28.7
289.24667	9.0
289.28995	61.1
291.22958	266.9
291.27106	191.4
291.54599	19.0
291.58832	45.9
292.09995	15.1
292.27155	86.4
293.08722	238.3
293.16016	7.8
293.20172	181.1
293.24686	377.0
293.771	38.2
293.87241	59.0
294.27948	60.0
295.23865	179.0
295.30002	11.2
296.27969	20.0
297.08411	183.4
297.21634	146.5
297.25122	57.8
297.27417	41.0
299.23538	529.1
299.26633	302.7
299.30914	21.2
299.34036	5.2
299.7496	9.0
301.21024	129.8
301.25385	238.6
302.21753	44.8
302.26135	28.7
303.06589	20.5
303.2309	231.7
305.24625	792.0
305.35687	19.0
307.23343	152.5
307.26105	536.5
311.23398	383.5
311.29208	71.0
313.24344	109.0
313.28619	194.2
314.29361	50.6
315.22949	365.5
315.26428	281.7
315.3093	32.8
316.26987	129.1
317.24606	2259.3
317.31769	33.0
318.18954	23.0
318.24484	372.3
318.28262	129.1
318.34262	9.7
318.90433	10.7
319.09897	17.0
319.22748	142.9
319.26279	1035.4
320.2659	145.7
321.24088	63.4
321.27951	265.0
321.33142	15.2
322.24121	45.3
322.27914	104.9
322.99533	44.2
323.27158	77.0
325.25507	185.8
325.30743	50.2
327.29977	144.5
329.24496	479.9
329.2829	135.0
330.28522	127.2
331.26068	46.1
331.33572	158.6
332.07208	14.7
332.26993	40.8
332.35059	17.2
333.0994	19.6
333.24573	128.3
333.28003	675.1
333.79764	28.0
334.2804	135.9
334.35062	10.0
335.2547	512.0
335.2944	408.1
336.2916	70.9
337.23001	43.4
337.2749	58.2
339.26443	170.7
339.2981	143.9
339.66309	5.3
340.2648	27.2
342.74222	6.8
343.26038	251.5
343.2912	227.2
343.32971	122.6
344.2666	86.0
344.29877	20.0
344.99579	20.0
345.28101	115.0
345.45477	22.5
346.27832	59.2
347.26321	157.5
347.29175	658.1
347.50027	10.0
348.29382	109.1
349.27231	23.3
349.30591	380.5
349.34515	502.6
350.94897	10.8
351.19876	71.0
351.2504	122.4
351.29669	51.2
353.28641	15.0
353.32098	41.6
357.27817	335.5
357.30786	173.3
357.34634	113.2
359.29556	134.2
359.32684	170.1
359.39224	30.0
360.2894	26.3
361.27341	415.6
361.30692	369.4
362.27985	13.4
363.2926	73.1
363.32156	332.9
364.29587	9.4
364.81299	62.8
365.26663	148.0
367.34198	105.1
368.35431	73.0
371.29395	99.6
373.30945	324.2
375.28873	187.8
375.31827	194.3
375.36127	161.4
375.91446	40.6
376.32837	86.9
377.31165	275.3
377.34537	452.5
379.28934	204.5
379.38132	8.2
381.30286	57.3
381.35486	8.1
383.82474	54.2
385.30502	69.1
387.35898	74.8
388.32013	34.0
388.48465	19.3
389.33426	180.6
393.21466	41.3
393.29413	210.4
395.13342	146.5
395.36917	50.2
396.75604	17.7
399.32108	64.0
399.36069	102.1
404.4353	9.7
405.34946	136.0
407.31241	88.4
413.12064	30.2
413.37155	274.4
413.75461	58.8
413.79825	5.1
414.3811	130.1
415.35126	185.1
415.40094	105.5
417.37195	1582.7
417.4505	34.6
417.79178	40.1
418.33215	21.5
418.36877	80.6
419.18188	25.8
419.65887	57.0
421.32571	182.0
423.36087	986.4
424.36716	61.3
424.86575	39.0
427.82492	102.6
431.3895	1892.9
431.74545	126.5
432.01425	35.6
432.38992	100.9
432.45432	7.0
432.58347	18.3
433.39975	32.8
434.79346	33.6
435.38086	43.1
435.82367	48.4
436.93512	25.0
438.92184	22.1
439.33759	38.6
441.37286	5905.7
441.47729	33.6
441.52969	58.0
441.76053	20.1
441.84586	8.2
441.92905	51.8
442.03842	53.5
442.09024	47.1
442.20651	19.6
442.31677	29.3
442.37433	405.5
442.61896	17.7
442.67078	21.0
443.02225	30.8
443.2016	43.0
443.978	19.3
445.35843	81.0
445.59924	13.6
449.32187	144.2
449.38739	36.2
456.63358	21.6
459.29871	61.2
459.3815	4010.6
459.47699	32.0
459.57138	9.8
460.03513	48.7
460.28342	17.1
460.38312	312.7
461.01187	14.9
461.14426	39.5
461.36227	117.7
461.90256	22.2
462.91208	14.0
463.33884	20.5
464.28232	53.0
477.24484	24.4
477.29422	29.9
477.33221	14.9
477.39252	3715.3
477.51157	12.4
477.59961	28.4
478.11932	17.8
478.17215	10.0
478.22537	21.3
478.24817	50.2
478.32379	27.1
478.34705	30.1
478.3967	463.3
478.45367	39.7
478.75024	9.1
479.0242	19.3
479.59509	28.1
480.02179	14.0
495.15073	25.1
495.203	30.6
495.26645	71.1
495.30118	260.5
495.34265	2874.8
495.38901	1029.2
495.44293	212.2
495.5668	15.0
495.62543	22.9
495.67523	25.6
495.85327	12.2
496.00735	24.5
496.14975	56.9
496.29681	39.6
496.34122	1036.7
496.40387	154.6
496.76746	14.0
496.93985	40.7
496.98557	18.5
497.48468	10.6
502.04816	6.4
526.17072	23.6
534.16156	46.1
538.9472	47.9
612.56476	39.2
650.5686	26.1
684.9397	45.4
728.83435	16.0
769.40173	85.9
769.4715	9.4
817.73499	55.7
827.71979	10.0
998.27344	17.2
1002.76709	60.4
1056.49768	39.0
1091.59143	27.4
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IHF
PEPMASS=495.40472
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 60.0942; sirius atomic difference: 4C, 12H; buddy atomic difference: 4C, 12H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IHF
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IHF
SCANS=2702
ADDUCT=[M+H]+
EXACTMASS=494.39741976144
FORMULA=N/A
SPLASH=splash10-05ne-4954700000-a5e1bf07dcb2c4459074
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
43.05417	268.8
46.06523	405.4
55.05487	459.2
55.08489	9.4
57.03366	179.6
57.07024	1589.0
57.10299	33.2
65.03367	11.2
67.05437	345.4
69.03247	213.9
69.0708	1066.5
69.10068	9.2
69.1809	41.5
69.31873	39.0
69.44532	60.9
71.04765	315.0
71.08582	922.3
71.13035	14.7
71.14155	11.5
72.09133	8.0
74.09399	206.6
77.01928	120.2
79.05327	269.5
79.08077	8.4
81.0697	1523.9
82.07049	24.3
83.04815	319.5
83.08556	1945.4
83.11971	38.2
83.17684	29.0
83.27255	5.0
83.41788	36.3
84.08889	108.4
84.19801	20.2
85.02795	1401.4
85.06451	283.8
85.10015	478.8
91.05342	96.3
92.91776	28.0
93.06957	757.8
93.10938	13.0
95.04471	19.3
95.08548	1269.6
95.13721	9.9
97.06514	163.2
97.10149	2923.6
98.06809	40.0
98.25419	8.3
99.04276	172.5
99.08091	165.7
100.11047	36.0
101.05839	283.4
103.03888	717.3
104.10695	597.9
104.14832	12.1
105.03481	199.0
105.06936	185.8
106.0714	187.5
106.10222	11.2
107.04954	261.3
107.08418	486.7
107.1852	171.6
109.10232	1129.6
109.14127	29.8
109.45259	30.3
109.59473	60.3
110.10465	32.1
111.04144	41.6
111.07835	130.1
111.11806	1886.3
111.18681	5.2
111.27126	14.8
111.93368	22.4
112.12077	24.0
113.06052	102.3
113.08108	17.1
113.09526	30.3
113.13035	30.3
115.03487	174.1
115.07225	164.5
117.06928	198.7
119.08539	299.9
119.27663	16.2
119.47701	10.0
119.52711	68.7
121.06354	38.9
121.10062	909.2
121.47327	47.0
122.02959	54.1
123.07719	270.2
123.11754	602.8
123.27363	21.3
123.48639	20.0
123.78822	24.1
124.99841	124.1
125.09534	969.6
125.12955	158.5
126.98351	60.0
127.07569	292.6
127.1096	197.1
129.05595	651.5
129.08949	147.1
129.2123	13.0
129.63907	36.3
131.08554	253.0
133.10074	940.4
133.53888	9.8
135.08083	164.3
135.11627	1056.3
135.1647	14.4
135.19807	12.3
135.92416	74.0
135.95888	5.1
137.09386	428.8
137.12714	333.3
139.0779	103.9
139.12083	326.3
139.14668	193.6
139.18069	12.4
139.35831	17.1
140.1145	139.5
140.14436	12.1
141.08861	225.3
141.12582	132.1
141.16498	78.7
143.0144	58.2
143.0829	113.3
143.14001	277.5
143.18495	10.1
145.0602	33.9
146.10204	143.1
146.13741	8.1
147.08104	26.6
147.1161	1038.7
148.58975	21.5
149.09885	269.6
149.13136	618.2
149.56712	24.5
151.11035	136.7
151.14783	356.1
151.20044	12.2
152.09995	91.1
153.09271	75.3
153.12648	569.4
153.16127	179.1
155.10469	175.9
155.60699	39.1
157.08574	102.0
157.11922	158.2
159.11502	269.0
159.22418	61.2
159.73544	24.0
161.13103	654.8
161.48698	21.1
162.13498	124.1
163.14771	218.9
163.24615	24.0
165.12555	1386.2
165.38139	14.1
165.6731	47.1
166.12965	124.1
167.14085	296.3
167.44107	39.7
168.11253	113.1
169.12312	245.6
171.08028	163.1
171.09775	241.4
171.13423	105.3
171.16893	23.5
173.13181	328.9
175.14542	263.5
177.12622	381.6
177.16202	429.6
177.21794	8.1
178.35788	5.1
179.1427	395.5
179.17609	415.8
180.14087	203.6
180.19789	9.0
181.12192	211.6
181.15649	268.2
181.19298	30.3
181.2175	8.1
181.43005	7.6
182.12329	87.9
183.03145	175.7
183.11502	172.2
183.13545	549.8
184.07373	589.8
185.13438	314.6
185.56129	22.0
187.00194	74.1
187.11104	36.5
187.14795	861.3
187.20125	28.5
189.12752	432.4
189.16216	819.6
190.16666	128.7
191.14206	165.1
191.17896	442.2
191.23892	23.0
193.15956	308.5
193.75963	17.8
195.13683	1362.0
195.16675	263.0
195.8656	21.8
196.1167	93.3
196.13919	338.8
197.0876	46.3
197.12599	124.7
197.15271	158.5
199.14247	225.6
199.16518	316.6
201.12477	99.4
201.16435	194.8
201.61444	31.0
203.1788	532.0
203.23959	6.1
204.086	10.2
205.16174	145.1
205.19183	157.4
206.65833	31.8
207.13643	159.1
207.17139	105.4
207.2088	29.7
207.67903	82.5
207.85902	26.1
209.15092	308.7
209.18857	123.0
209.532	23.2
211.12694	117.1
211.1449	126.9
212.1525	95.1
212.29027	50.6
213.16045	301.7
213.18532	221.8
215.17551	259.8
216.10999	94.8
217.1572	238.4
217.19196	317.3
219.17647	171.6
219.21164	238.1
221.15108	439.5
221.18678	229.5
221.22711	354.4
222.19055	52.5
223.15686	74.0
223.20572	302.8
225.15031	111.7
225.18181	222.4
225.23926	11.4
226.95848	35.4
227.16472	46.1
228.20302	40.3
229.14981	24.4
230.67401	7.3
231.13998	231.2
231.17206	289.2
231.20619	218.6
232.98227	21.0
233.1525	34.0
233.18854	102.6
233.22687	183.1
233.50714	15.2
233.77385	22.4
235.16826	219.7
235.20586	315.7
235.23959	193.1
235.29182	9.3
237.18192	241.5
237.63928	20.6
239.1301	22.2
241.15498	19.0
241.19072	114.3
242.19681	57.9
242.22778	11.0
244.14291	230.7
244.20015	6.2
245.15506	272.8
245.22845	996.7
245.29218	20.3
245.87576	23.0
245.89923	26.0
246.14828	92.5
246.45232	18.0
247.16312	51.3
247.20628	29.0
247.23543	109.9
249.15132	72.2
249.18115	207.5
249.21832	295.7
249.26137	123.0
249.64539	22.0
250.16766	29.1
250.22414	13.0
251.19473	185.4
251.23442	70.1
251.34186	14.0
252.93701	112.1
255.20584	165.2
255.22575	141.0
257.22415	47.0
258.10498	95.2
259.16754	216.7
259.241	238.4
261.18399	59.1
261.21622	12.0
261.25394	187.4
261.31741	9.1
262.62247	11.0
263.16089	118.2
263.19275	38.0
263.2359	692.7
263.28882	89.0
263.48959	19.0
264.23782	137.0
265.21454	457.5
265.22873	343.1
265.64218	5.3
266.21436	166.4
266.28723	5.1
267.19498	149.8
267.21344	107.2
269.18497	49.1
269.2193	84.5
270.15146	258.2
270.19681	22.9
271.20209	36.2
271.24771	37.1
272.9285	11.1
273.18362	166.6
273.21063	118.3
273.25757	198.8
274.12045	30.2
274.18933	44.9
274.58957	37.3
275.19351	188.3
275.23761	18.4
275.27298	137.6
275.36752	7.6
277.21671	188.4
277.2522	361.4
277.27914	104.4
278.24649	40.7
279.22934	248.0
279.26434	60.3
280.36093	11.1
281.22083	253.9
281.86523	35.1
283.20282	50.2
283.23837	110.4
285.24463	72.1
287.19418	80.5
287.22983	31.2
287.27188	537.0
287.33881	24.0
289.20459	32.2
289.24823	192.7
289.29144	106.1
291.19507	12.1
291.22812	148.3
291.26498	149.9
292.31326	7.6
293.24631	471.5
293.90695	19.0
297.22208	70.1
297.25107	126.6
298.26602	182.8
299.23242	317.2
299.26297	171.0
299.31561	7.0
299.69742	52.4
300.23825	34.9
301.21582	147.0
301.24866	243.5
301.67267	30.1
301.89383	15.6
302.70667	13.6
302.96057	11.1
303.23376	45.1
303.2677	122.3
303.3028	171.2
304.22998	30.5
305.24622	218.2
305.27872	210.0
305.32703	7.1
306.24371	10.1
307.2186	25.8
307.26199	416.6
307.49323	87.0
309.25735	154.5
311.11002	24.4
311.24753	57.6
311.30374	11.1
313.29059	57.3
315.19809	143.7
315.22293	71.6
315.26581	291.9
315.33563	12.0
316.79568	10.7
317.2468	2568.3
317.33472	13.1
317.79163	65.2
318.04706	9.4
318.22116	77.0
318.2515	127.1
319.22021	122.3
319.26221	765.4
319.30136	258.4
320.18326	30.2
321.23575	37.8
321.26981	164.4
321.51691	8.2
323.28751	21.9
325.2879	42.8
327.25897	75.3
329.24951	438.1
329.27994	553.7
329.62943	22.2
331.25452	81.9
331.30673	155.2
331.32733	232.9
331.37411	8.1
333.24527	26.6
333.27579	764.7
333.35132	75.5
333.57407	49.1
334.22937	38.5
334.50336	10.0
334.70676	12.7
334.81381	11.1
335.25592	1168.1
335.29016	507.2
335.91629	35.5
336.64908	30.1
337.30698	39.0
339.26553	121.7
339.33475	5.1
339.84259	93.0
341.28101	66.8
343.26117	503.5
345.27533	91.6
345.30701	12.2
346.96078	114.8
347.25601	219.3
347.29175	560.4
347.98642	7.3
349.30273	30.9
349.34158	366.6
349.41275	17.4
349.73935	37.0
349.97543	14.0
350.34564	82.9
353.2793	128.8
354.353	36.4
357.27332	167.6
357.30716	191.9
357.34732	175.0
359.29727	170.4
359.33417	127.0
361.27243	156.5
361.30902	359.1
361.37875	18.0
362.32669	98.9
362.58954	6.1
363.32285	129.6
365.0119	104.5
365.26227	43.6
367.35416	226.8
368.30038	116.1
371.28934	207.5
371.36157	6.2
372.30185	25.4
373.31555	55.0
375.31882	17.2
375.36438	459.4
375.84808	7.6
376.35004	124.4
376.40625	5.2
377.29828	164.1
377.34256	248.7
379.28116	276.1
379.31931	93.3
380.20749	30.1
381.34668	104.5
381.96558	12.2
383.06082	32.9
392.86362	21.3
393.3063	260.6
393.36935	70.1
395.36441	72.0
396.48267	19.0
397.22391	19.0
399.35446	304.7
400.37125	170.8
403.38867	40.8
404.36441	49.9
405.35742	77.8
407.30859	131.6
408.32086	76.2
413.38031	260.0
413.45532	5.2
414.64822	23.2
415.35745	9.0
417.23694	43.9
417.37292	2469.1
418.36874	231.8
419.74203	31.8
423.36133	1413.4
423.69489	12.7
423.91241	19.1
424.33478	12.0
424.37485	19.3
424.43506	19.4
424.6673	21.0
431.32352	112.8
431.3844	2502.7
431.67316	8.3
431.82483	18.1
432.39398	138.6
432.77151	33.0
433.36505	91.1
433.40842	49.2
434.36716	118.0
435.37976	93.2
436.00473	17.7
436.28937	248.7
436.39005	9.0
439.34396	37.6
441.24127	45.0
441.37332	6419.1
441.62341	37.1
441.64969	48.6
441.79688	26.8
441.89157	20.5
442.04257	50.4
442.26447	24.3
442.32874	23.5
442.36902	516.3
442.65216	19.3
442.76263	23.2
444.13867	45.5
444.7912	29.9
449.39319	54.6
459.37955	3848.5
459.44748	79.0
459.64841	21.1
459.71613	56.0
459.87881	30.1
459.93848	33.1
459.99814	33.1
460.15567	62.4
460.33102	202.7
460.38757	588.1
461.36673	136.0
461.43134	93.1
463.21121	11.0
463.35315	58.3
476.81256	23.3
477.26303	109.3
477.32877	40.5
477.39151	3410.6
477.48001	25.0
477.53995	41.8
477.66229	39.0
477.73068	32.0
478.26385	44.2
478.32352	118.5
478.39786	575.7
478.46964	56.0
478.61282	9.0
478.90945	8.1
479.01697	54.9
487.51712	40.1
495.24832	26.3
495.26932	13.6
495.34326	4506.4
495.54309	10.0
495.71359	54.0
495.77573	31.0
495.82739	49.2
495.90701	10.0
495.98441	20.1
496.05835	42.6
496.34265	1473.5
496.79031	56.0
497.07709	6.0
497.18527	56.1
501.36612	36.2
515.15814	6.4
517.49652	113.3
524.5625	18.5
569.68011	31.4
591.46362	31.6
599.53485	9.1
645.43396	28.3
757.88971	12.7
764.013	26.1
783.27911	46.2
828.3996	34.6
834.19556	11.0
837.76501	17.0
853.8457	6.0
885.40009	7.3
986.49146	160.8
986.61737	11.0
1005.30756	33.2
1008.86298	64.6
1062.88306	9.4
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IHG
PEPMASS=495.40472
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 60.0942; sirius atomic difference: 4C, 12H; buddy atomic difference: 4C, 12H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IHG
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IHG
SCANS=2703
ADDUCT=[M+H]+
EXACTMASS=494.39741976144
FORMULA=N/A
SPLASH=splash10-05pp-4954700000-7fb8f41b213829e99f0a
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
33.28722	44.5
41.03812	177.6
43.05464	641.8
43.3784	40.3
44.05012	958.9
44.62006	5.2
45.03397	186.3
45.04866	10.5
46.06554	544.0
46.09268	15.1
46.25901	23.0
55.05592	415.2
55.08192	8.0
55.3556	16.4
57.03293	63.1
57.07006	1714.3
57.46367	81.2
59.07189	24.0
67.05302	144.3
69.03565	51.1
69.07016	1079.0
69.33838	20.7
71.08578	999.1
71.11756	35.7
74.83415	11.1
77.50243	36.2
79.05335	150.7
79.10381	42.2
80.30035	22.2
81.06955	865.2
81.34565	26.3
82.07179	84.7
83.08543	1981.7
83.12148	58.8
83.14532	6.0
83.2849	44.1
83.30372	23.0
83.52334	35.0
83.58985	10.1
83.6908	28.7
84.0872	145.2
84.10602	8.0
85.02895	497.4
85.06461	451.7
85.10114	436.5
86.02692	21.4
87.04436	238.8
89.06179	485.5
91.05297	32.9
93.06877	276.6
93.1022	37.8
95.08636	1462.2
95.12502	41.3
97.06455	158.5
97.10125	1372.4
97.14981	10.1
97.18756	49.3
97.40972	34.3
97.58675	40.0
98.90464	24.1
99.04338	283.6
99.07199	21.1
99.11533	157.2
101.02379	284.9
101.06036	105.5
101.0903	9.1
103.03878	146.3
104.10659	1039.5
104.14712	17.2
104.17336	27.2
105.06802	83.4
107.08519	571.8
108.10342	14.0
109.06403	74.3
109.10034	846.5
109.14828	10.1
110.10528	81.6
111.04193	143.8
111.07937	394.8
111.1159	1696.2
112.11742	96.2
113.09715	134.9
113.93256	21.6
115.03767	69.0
115.07552	171.4
115.10099	17.0
117.09138	32.0
119.08412	281.8
121.06601	201.3
121.10117	1096.0
123.07883	194.6
123.11653	847.4
123.37881	19.6
125.0565	98.0
125.09537	465.8
125.13097	35.5
125.26641	14.1
125.39099	13.1
126.52673	14.2
127.07495	31.7
127.11028	294.8
127.14761	95.0
127.51173	14.2
129.05081	28.5
129.08064	82.7
129.0923	123.9
131.08521	93.0
133.06604	111.1
133.09753	286.9
135.07867	343.7
135.11656	1438.8
135.16675	21.6
137.05573	31.2
137.09392	194.9
137.13174	794.7
137.19051	9.0
138.13548	145.0
139.0771	166.3
139.11116	86.4
139.14584	111.7
139.5477	256.1
140.11638	122.7
141.09074	216.8
141.1264	265.2
141.17403	11.3
145.09779	399.0
145.13953	21.0
145.38675	26.1
147.07555	93.1
147.11644	2675.9
147.16386	37.1
148.11699	80.1
149.09677	108.8
149.1319	788.1
149.92909	68.1
151.11153	355.0
151.15007	178.4
152.11281	53.2
152.15041	83.6
153.08932	203.7
153.12726	83.2
155.00851	68.1
155.08423	35.6
155.10399	31.0
155.14293	23.4
156.10823	129.3
157.0997	92.2
157.11787	180.4
159.1183	171.0
161.09679	54.1
161.13171	553.3
161.39441	23.2
162.10013	25.4
162.81479	42.3
163.11359	82.7
163.14732	237.7
163.39816	108.1
164.1496	23.6
165.12587	740.2
165.15965	227.1
166.12723	76.1
167.09807	247.8
167.1151	188.6
167.14259	282.4
167.18109	19.2
167.26079	13.3
168.1416	18.0
168.17586	46.9
169.12218	399.0
170.11142	164.5
171.09938	32.8
171.11476	56.0
171.13669	90.5
172.13599	235.2
172.19008	14.7
174.15446	31.6
175.14709	441.7
177.12549	669.3
177.16812	45.9
177.19507	11.3
178.11374	61.5
178.16455	60.8
179.10719	176.8
179.14218	896.8
179.17854	267.6
181.09712	89.9
181.11852	188.7
181.15758	346.5
181.25104	153.0
181.29179	11.1
182.16374	60.1
182.31941	62.6
183.13829	104.8
184.07208	998.3
184.12898	20.9
185.12822	42.0
185.15199	185.5
187.1454	576.7
187.19589	13.3
188.04419	49.4
189.08606	30.0
189.16272	835.5
190.16953	82.0
191.1057	158.8
191.14371	191.0
191.17769	352.0
191.22952	20.0
191.28946	16.2
191.33263	30.3
193.1552	254.4
193.19193	108.0
195.13707	1060.3
195.1736	394.5
195.44591	24.0
195.50912	22.0
195.72556	7.9
197.13768	153.1
198.04095	31.1
198.14877	58.3
199.14618	90.9
201.12405	49.8
201.16644	252.5
202.16832	94.0
203.14386	127.2
203.17688	139.6
204.14755	119.8
204.18565	5.2
205.15726	452.3
205.20338	114.5
205.52756	14.6
206.49544	42.4
207.13948	143.6
207.17282	318.6
209.15292	488.0
209.19128	92.0
209.44408	69.7
211.13602	44.4
211.16623	39.1
212.2381	137.4
212.27824	7.1
213.15219	259.2
213.18234	203.1
213.21742	24.8
215.18102	274.3
215.35072	6.0
217.11513	30.0
217.15784	142.5
217.1938	224.3
219.13817	112.3
221.15292	425.2
221.18901	182.0
221.21756	31.7
221.60893	6.4
223.16324	269.6
223.20432	73.1
223.50551	12.0
225.17973	131.6
225.24478	9.1
227.17618	176.9
228.17896	135.0
229.19394	223.8
229.74036	7.1
230.19873	103.0
231.17046	194.5
231.21046	651.1
231.26959	16.5
232.74973	35.1
233.19034	224.0
233.22475	112.7
233.3941	14.6
233.62355	9.4
233.93462	18.1
235.1685	272.1
235.20372	243.2
235.24248	71.9
236.1701	188.2
236.20033	47.4
237.18643	225.7
237.25363	16.1
239.1702	80.1
239.18689	48.3
240.16275	30.9
241.18811	142.1
243.21117	344.6
243.2691	17.0
244.18164	88.1
245.15085	194.8
245.18971	593.1
245.22716	738.1
245.28682	25.2
245.4803	8.4
246.55626	18.1
247.20612	197.4
247.24301	275.5
248.17061	76.5
249.1841	130.3
249.21347	66.7
249.25679	169.5
250.18571	80.7
250.26044	43.1
251.19824	24.1
251.23285	87.0
251.28763	5.0
251.73799	10.1
251.81052	10.7
253.21843	49.3
254.38792	18.8
255.1761	61.0
255.22044	10.1
257.22885	82.0
259.1691	35.0
259.20178	81.8
259.24011	328.4
260.16846	158.7
260.22812	10.1
261.18439	71.9
261.22537	175.1
261.25327	147.8
263.16574	111.1
263.20096	113.1
263.23593	951.8
263.29929	14.3
263.55978	64.0
263.91	55.0
265.18857	20.3
265.21008	83.5
265.24994	170.7
266.24832	66.1
267.23087	21.0
269.19003	15.0
269.22565	309.8
269.24524	269.4
269.31909	10.3
271.20511	168.3
271.24243	89.1
271.70911	7.2
273.1795	256.8
273.21921	145.3
273.25848	326.2
273.3425	7.1
274.18845	66.7
275.27588	230.5
277.17392	79.0
277.21085	184.2
277.24911	361.0
277.45996	15.1
278.25928	24.1
279.22687	172.2
281.22354	57.0
283.23831	188.6
283.28595	16.0
284.46988	43.3
285.21509	59.0
285.25677	166.9
285.29123	13.0
286.22217	111.4
287.23547	218.3
287.26416	274.3
287.7644	18.8
289.2482	153.6
289.2887	224.0
289.71359	37.0
291.15262	81.1
291.23022	335.4
291.25629	129.4
292.26743	95.3
293.24875	310.1
293.59766	14.2
297.22586	57.0
297.25592	156.0
299.2359	657.5
299.26633	423.0
299.32181	10.0
301.21466	139.5
301.29349	188.0
301.34402	62.3
302.21237	63.4
305.24405	380.3
307.26401	257.4
308.27298	11.6
309.27695	60.2
311.23248	155.9
311.27316	113.1
311.92685	16.2
313.25818	54.2
313.28622	212.9
314.52121	29.2
315.22464	110.0
315.26663	371.8
315.34198	11.0
317.24557	2527.3
317.44516	22.4
317.88559	12.2
318.24854	238.3
318.55008	47.1
319.2605	378.5
321.23737	13.9
321.27655	435.6
322.27823	389.2
322.34622	96.1
323.29047	99.2
323.34833	269.8
323.50244	22.0
325.25616	64.8
325.29089	144.1
325.35226	11.4
325.38181	6.1
327.30365	149.3
328.23608	75.0
328.26056	55.3
329.24628	433.5
329.27859	219.3
329.60437	27.0
329.7244	40.2
329.88861	28.0
331.25705	177.1
331.29706	136.9
331.31989	89.2
332.1188	46.4
332.26361	148.1
332.33606	8.1
333.23874	132.0
333.27921	562.3
334.27585	59.4
334.66483	14.3
335.25589	1020.9
335.28925	743.3
335.81427	15.1
336.26059	34.8
336.29926	56.1
337.30075	54.1
338.08679	23.0
338.52814	16.0
339.25803	65.0
340.35431	58.5
341.28391	54.0
341.35849	399.4
342.36914	74.9
343.27283	65.1
343.29791	297.5
344.27054	62.6
345.27905	101.5
345.35757	70.1
347.25708	219.1
347.29327	537.7
348.59766	49.1
349.2731	22.6
349.31116	87.1
350.31482	59.9
351.25226	209.7
353.28024	33.0
353.31421	48.0
354.34109	26.7
355.29022	23.1
357.27618	485.0
357.31354	212.5
357.34668	118.8
357.40356	5.0
357.49527	46.3
358.27637	31.6
359.29376	308.5
359.35831	136.6
359.43137	7.1
360.20975	13.1
361.26718	96.1
361.30643	619.1
362.30023	34.6
363.31589	93.6
365.26553	181.4
365.90823	26.0
371.29462	189.9
372.29636	85.1
373.34982	123.0
375.29047	213.8
375.3205	97.4
375.35773	50.1
376.29169	35.2
376.35489	68.5
377.30157	149.4
378.26001	36.1
379.2435	106.1
379.2854	409.9
381.34943	50.3
382.34879	67.8
382.99973	16.3
387.08035	31.1
389.3093	56.2
389.95889	30.2
391.32361	29.4
392.58701	5.0
393.30975	25.1
393.37854	28.7
394.2919	76.3
395.34827	161.0
397.34906	6.0
397.97989	10.1
399.34775	48.0
401.33841	52.1
403.35638	117.6
405.34882	239.1
407.32632	49.6
411.31595	71.3
413.37408	130.4
415.34836	29.2
417.37149	1812.3
418.10059	14.4
418.38251	288.4
418.60919	23.6
420.26193	52.0
421.33154	8.0
423.35938	897.3
423.75439	7.2
424.13202	46.0
424.71442	12.1
424.84256	42.3
430.0878	110.5
431.30481	52.6
431.38568	2137.0
431.48477	15.4
431.55762	14.1
431.88998	12.0
432.38635	180.2
433.35742	22.9
435.27512	123.1
435.33344	15.8
438.4772	45.7
438.63736	7.1
440.88348	54.0
441.30417	33.6
441.37122	7176.4
441.60663	31.4
441.70197	37.6
441.78967	78.2
441.8844	24.0
441.91364	32.0
442.01917	31.0
442.37634	503.3
442.52789	16.1
442.57187	23.8
442.75458	25.1
442.88644	34.7
443.38553	39.6
444.05087	15.0
444.41016	36.5
445.35623	15.0
449.31491	87.0
449.38699	49.0
451.3501	29.0
454.17627	22.0
454.33844	79.2
455.17041	30.0
457.27518	14.3
459.38208	4612.7
459.54395	55.7
459.66248	9.4
459.70743	23.2
460.01193	20.8
460.38559	754.8
460.46082	9.2
461.14038	6.0
463.19943	92.3
463.26746	83.6
477.39154	4535.4
478.01321	87.4
478.3222	89.0
478.39423	439.1
485.33517	24.2
495.06375	61.5
495.34415	3162.6
495.69113	16.2
495.7713	32.3
495.82172	23.4
495.96906	24.1
496.10461	8.9
496.24017	15.1
496.26953	73.0
496.33344	420.0
496.4726	40.0
496.52686	13.1
496.63535	47.0
496.82858	15.1
497.34872	39.3
497.72003	35.6
497.95367	5.0
500.66843	55.4
500.99478	18.5
508.79086	20.1
563.59607	70.1
594.17383	35.3
612.30652	6.1
635.53009	10.6
636.35638	60.4
647.11371	17.0
781.52917	21.6
808.58679	30.5
872.79071	13.1
879.3562	11.1
926.39722	26.4
932.59088	14.3
1030.05701	13.1
1056.15332	36.4
1165.30261	33.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IHH
PEPMASS=495.404812
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=34.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 60.0943; sirius atomic difference: 4C, 12H; buddy atomic difference: 4C, 12H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IHH
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IHH
SCANS=2704
ADDUCT=[M+H]+
EXACTMASS=494.39751171
FORMULA=N/A
SPLASH=splash10-002f-0546900000-ff9a2b5e2c31d6607f56
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
81.07032	45.0
83.0472	30.0
83.08689	82.0
85.02846	52.0
85.10082	38.0
89.53778	26.0
93.07053	23.0
95.08768	48.0
97.09991	103.0
99.04224	24.0
103.03893	69.0
105.0695	37.0
106.64745	39.0
107.0354	40.0
109.10027	21.0
111.04235	21.0
111.11485	111.0
112.12413	42.0
117.06788	26.0
118.07111	22.0
121.06534	35.0
121.10451	56.0
123.11846	18.0
125.09697	29.0
129.03188	24.0
129.05469	97.0
129.09581	37.0
130.22157	44.0
131.0813	29.0
131.98969	32.0
133.09665	51.0
135.11557	76.0
137.09586	72.0
139.15222	32.0
141.16722	34.0
147.11691	121.0
149.1248	38.0
161.13579	33.0
163.11209	34.0
163.14925	62.0
165.09329	31.0
166.13818	35.0
167.13875	38.0
169.11786	36.0
169.20157	30.0
171.13469	57.0
173.10155	19.0
175.0947	25.0
175.1463	38.0
176.14626	23.0
177.12347	47.0
179.09239	32.0
179.14308	26.0
179.17497	35.0
181.15982	36.0
183.13994	54.0
184.95743	40.0
185.15433	56.0
186.9446	29.0
189.12941	42.0
189.16098	84.0
190.16959	30.0
191.10533	21.0
191.14499	38.0
193.15765	136.0
196.21414	29.0
197.15176	35.0
199.15678	39.0
199.20226	46.0
201.16339	31.0
203.146	67.0
207.13782	23.0
207.18071	80.0
209.15591	68.0
210.11853	36.0
211.07964	29.0
211.13217	33.0
213.1651	30.0
215.01474	27.0
215.10501	17.0
215.18272	47.0
217.09599	23.0
217.19092	59.0
218.16241	43.0
219.13757	25.0
221.19841	43.0
222.22267	36.0
227.16049	26.0
227.19727	42.0
229.15735	52.0
230.1971	35.0
231.20296	32.0
235.13326	44.0
235.16853	21.0
237.17386	16.0
239.16737	31.0
239.1978	20.0
240.16872	34.0
240.40869	29.0
241.19208	58.0
241.24759	31.0
246.22627	43.0
247.16841	49.0
247.24202	16.0
250.24652	26.0
251.19986	29.0
252.20242	55.0
255.21547	59.0
257.17096	34.0
258.95917	41.0
259.08798	30.0
259.20856	28.0
262.25894	19.0
262.4267	25.0
263.23331	101.0
264.24274	18.0
265.25629	35.0
265.53378	18.0
269.233	32.0
275.23358	33.0
277.24646	23.0
277.29153	29.0
279.24445	41.0
282.2612	32.0
283.27277	35.0
288.06891	38.0
289.25735	39.0
291.23285	48.0
293.23822	23.0
297.22327	16.0
298.28003	35.0
299.15164	23.0
299.24274	26.0
299.82675	22.0
300.25476	41.0
301.22574	75.0
302.17899	20.0
302.26282	41.0
303.30765	23.0
304.23395	36.0
305.24335	26.0
307.11685	25.0
307.25739	34.0
307.30991	30.0
309.2467	17.0
311.27783	68.0
312.26221	27.0
315.23077	84.0
317.24606	161.0
318.254	47.0
319.22318	30.0
319.26129	92.0
320.27847	28.0
321.24026	17.0
323.24963	27.0
324.25891	179.0
324.29675	27.0
325.26273	30.0
326.25342	41.0
327.30981	28.0
329.28873	23.0
330.28009	31.0
331.3399	49.0
332.3389	29.0
333.27737	52.0
333.30963	37.0
335.22409	26.0
335.26144	146.0
336.26349	43.0
337.26355	33.0
339.29181	27.0
341.30231	75.0
342.88931	25.0
343.25266	50.0
343.29233	46.0
344.10132	24.0
344.98309	20.0
347.26483	57.0
347.28949	88.0
349.34998	21.0
353.25897	40.0
359.24832	30.0
359.28265	25.0
361.30328	26.0
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496.2207	24.0
496.41434	52.0
497.34009	71.0
497.41074	28.0
498.36215	46.0
499.33148	17.0
626.35205	21.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IHI
PEPMASS=495.404817
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=34.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 60.0943; sirius atomic difference: 4C, 12H; buddy atomic difference: 4C, 12H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IHI
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IHI
SCANS=2705
ADDUCT=[M+H]+
EXACTMASS=494.39751746
FORMULA=N/A
SPLASH=splash10-05mp-0454900000-2dd7b72f926aba14891e
MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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499.33139	21.0
499.38443	25.0
800.01941	29.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IHJ
PEPMASS=495.405194
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 60.0947; sirius atomic difference: 4C, 12H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IHJ
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IHJ
SCANS=2706
ADDUCT=[M+H]+
EXACTMASS=494.397894091797
FORMULA=N/A
SPLASH=splash10-05pp-5955600000-e630eb7539779fd30027
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
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1000.8783	40.0
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END IONS

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730.45813	24.0
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BEGIN IONS
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COLLISION_ENERGY=N/A
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SMILES=N/A
INCHI=N/A
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SPECTRUMID=GNPS2LIB00000009IHL
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249.22975	0.0
251.20451	0.1
263.23767	0.1
265.21259	0.0
279.23056	0.1
281.22327	0.0
293.24518	0.1
303.22742	0.0
305.23996	0.0
317.24573	0.2
319.19263	0.2
319.26929	0.2
329.27945	0.1
333.28656	0.1
335.25146	0.3
335.28952	0.1
343.25497	0.1
343.30338	0.0
344.19046	0.0
347.29535	0.1
357.35242	0.1
359.29309	0.1
375.35437	0.1
375.37009	0.1
383.23465	0.1
393.2984	0.0
393.36819	0.1
413.33978	0.0
417.3699	0.3
423.36609	0.3
431.38147	0.3
431.39908	0.1
435.14871	0.0
435.17374	0.1
441.36902	1.4
449.40033	0.1
459.38391	1.4
477.19467	0.3
477.34128	0.1
477.39276	2.3
478.20099	0.0
478.21866	0.4
478.29681	0.1
478.39853	0.1
495.12408	0.1
495.1749	0.1
495.23163	0.1
495.2663	0.6
495.32352	1.1
495.35107	0.3
495.40048	3.3
495.45578	0.0
496.31912	0.0
496.35123	0.1
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IHM
PEPMASS=495.405212
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 60.0947; sirius atomic difference: 4C, 12H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IHM
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IHM
SCANS=2709
ADDUCT=[M+H]+
EXACTMASS=494.397912402344
FORMULA=N/A
SPLASH=splash10-001j-4955700000-c1d5d44e7addeb12926a
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
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43.05511	195.7
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46.09846	8.3
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55.05383	505.1
55.08323	6.1
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69.07076	492.4
69.56793	6.1
69.67046	38.0
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71.08515	795.3
71.28585	23.0
73.66808	28.0
81.0313	82.1
81.06899	978.3
83.04945	354.8
83.08619	1141.1
83.15032	23.0
83.36376	36.8
85.06606	54.0
85.10267	349.3
85.14195	12.2
86.09432	76.0
91.05602	311.7
92.5553	124.4
93.03355	101.2
93.62849	20.8
95.08669	120.5
95.22684	68.0
95.54327	89.1
97.10016	567.1
97.14109	7.0
99.0419	119.4
99.08024	314.7
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101.05796	93.0
101.09718	40.1
104.10709	1161.9
104.1479	25.1
104.27573	45.2
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107.05071	145.0
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107.10715	12.0
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111.04522	502.6
111.07722	81.2
111.1163	624.0
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112.17503	7.0
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119.37407	16.7
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125.13072	178.4
125.16131	5.3
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127.11019	104.9
127.14857	81.1
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129.0873	88.3
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135.11684	366.1
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137.13106	260.4
137.40727	9.6
141.09001	213.6
141.12323	55.7
143.07288	68.7
143.08475	54.1
143.10515	86.9
147.11421	270.1
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149.09499	63.0
149.13058	275.3
151.10922	279.0
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152.07486	154.4
153.09172	54.0
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155.14241	201.5
156.81888	39.5
157.0813	206.2
157.12375	74.0
159.07719	94.0
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160.03186	101.0
161.13229	188.5
163.11467	54.1
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163.20573	9.2
165.12434	136.9
165.63184	48.4
167.10393	175.2
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167.18536	7.6
169.12296	143.0
170.12755	149.6
171.07797	92.1
171.11362	76.3
173.1312	237.5
173.18553	11.0
173.71681	37.3
175.07616	140.1
175.14552	145.2
175.68419	47.3
177.12688	357.2
177.16713	150.0
177.45241	35.6
178.13098	68.1
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179.18015	176.9
180.144	153.3
181.11827	142.7
181.16017	264.5
182.15919	18.9
184.07306	1260.3
184.14027	8.1
184.82983	13.0
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187.14223	51.0
189.16466	310.0
191.14362	252.6
191.17723	58.0
193.1535	80.7
195.13712	322.3
195.17448	79.8
199.1684	314.4
201.12567	17.2
201.16122	174.5
203.13936	111.4
203.18288	143.1
205.19762	20.9
206.05084	64.7
206.12766	58.0
207.13806	11.6
209.14426	19.1
209.18669	209.7
210.08081	48.4
211.06436	15.7
213.16197	96.3
216.12636	54.7
217.18994	161.3
219.17213	162.7
221.05359	32.5
221.15001	62.1
221.1898	204.9
221.22458	367.5
221.29585	10.1
223.12961	28.5
223.16692	261.8
223.20276	178.4
225.1799	48.1
225.48979	14.0
227.14391	72.6
227.17838	57.8
228.03978	131.0
228.18442	191.2
228.92871	31.4
229.16104	11.6
230.03992	75.0
231.12779	14.0
231.17389	72.4
231.21362	211.1
231.27585	7.0
233.18813	154.0
233.89047	13.0
235.1321	89.5
235.20186	25.4
235.23871	92.0
236.01468	30.4
236.08688	82.1
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240.12148	20.5
244.13715	45.1
244.50134	15.0
245.15543	80.1
245.1936	85.6
245.22978	432.4
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247.16344	29.1
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249.14832	134.7
249.2562	208.6
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255.22569	65.2
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495.14447	54.6
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496.76602	49.6
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622.19769	44.2
813.23193	78.2
889.08118	7.2
911.94586	14.3
1014.70892	28.9
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IHN
PEPMASS=495.405376
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=34.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 60.0949; sirius atomic difference: 4C, 12H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IHN
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IHN
SCANS=2710
ADDUCT=[M+H]+
EXACTMASS=494.39807605
FORMULA=N/A
SPLASH=splash10-002f-0334900000-4a2dbb1cd16da1a03f4b
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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418.33752	31.0
422.83365	25.0
423.36514	51.0
424.34613	26.0
425.36383	28.0
429.28067	29.0
429.39044	34.0
430.36353	23.0
431.38696	206.0
432.39331	76.0
433.25641	24.0
433.32816	37.0
433.40881	156.0
434.40738	20.0
439.37149	45.0
441.33267	17.0
441.37543	467.0
442.38089	112.0
442.44458	24.0
443.33609	19.0
443.38538	46.0
444.38345	40.0
449.39545	40.0
451.21741	23.0
453.2056	37.0
455.25629	19.0
457.31461	21.0
457.41519	21.0
458.29449	28.0
458.39148	37.0
459.38385	410.0
460.27594	20.0
460.39316	92.0
461.35037	39.0
461.39713	132.0
462.40326	23.0
463.37375	27.0
467.82123	17.0
468.73996	25.0
469.31345	20.0
475.34363	37.0
475.38037	89.0
476.37314	55.0
476.4762	33.0
477.39386	751.0
477.46823	35.0
478.4003	223.0
479.37427	16.0
479.41595	20.0
484.1933	18.0
485.7276	39.0
491.28613	20.0
491.36017	23.0
492.37369	479.0
493.32364	68.0
493.3757	266.0
494.32733	36.0
494.38644	61.0
495.26938	22.0
495.35202	33.0
495.40649	75.0
496.24918	16.0
496.28421	28.0
496.36511	33.0
496.39896	63.0
497.23273	59.0
497.30896	56.0
497.36737	53.0
497.40808	29.0
499.30737	25.0
499.37857	54.0
510.20386	17.0
516.37994	22.0
539.33112	16.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IHO
PEPMASS=495.405446
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 60.0949; sirius atomic difference: 4C, 13H, -2O, 1P) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IHO
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IHO
SCANS=2711
ADDUCT=[M+H]+
EXACTMASS=494.398146370443
FORMULA=N/A
SPLASH=splash10-0kc7-1644900000-364818dc35dbe1abd6fc
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
32.04958	97.8
38.96371	76.8
43.0174	98.1
43.05394	239.7
44.05054	20.7
44.17993	184.9
44.20459	6.2
45.03286	131.6
55.05272	53.0
57.06968	302.6
58.07325	41.1
58.96134	199.2
58.98579	10.0
61.04125	52.7
67.05322	172.3
69.06856	225.2
69.10243	6.0
69.25865	52.0
71.04839	174.1
71.08515	1009.1
76.89	6.0
79.0557	154.0
81.06922	168.7
82.03689	229.3
83.04824	96.4
83.08411	223.4
83.32899	53.5
83.52318	8.7
84.08897	32.0
85.09963	121.1
86.06592	184.5
87.0424	40.4
87.05345	15.0
91.05506	68.0
93.06993	193.1
95.08418	176.0
97.10101	217.5
98.98434	12.8
99.07949	96.6
99.36658	8.1
101.05847	80.1
104.10677	2437.2
104.18665	27.5
104.20307	5.1
104.27181	24.0
109.10065	445.6
109.49173	95.0
111.1172	332.9
112.07578	30.4
113.09588	572.5
115.03675	95.1
117.06141	117.5
119.08467	262.5
119.11597	30.1
120.21854	34.2
121.06152	107.2
121.09911	164.7
123.04524	104.0
123.11653	265.0
125.05942	62.0
125.09418	79.0
125.12776	133.4
125.1681	6.0
126.0621	208.2
127.3296	11.8
131.08405	36.0
133.09949	276.1
133.15964	7.2
134.10326	67.0
135.0804	93.0
135.11728	201.1
135.14046	22.1
135.46426	38.0
137.03485	5.1
137.09624	165.1
137.13303	292.0
139.11063	31.9
141.09079	44.8
141.12663	842.4
141.16907	31.1
142.12962	57.3
143.0677	13.1
144.0853	67.5
145.02536	27.2
145.10567	134.7
145.12999	15.1
147.11719	248.5
147.14243	29.7
147.54881	28.1
149.09851	8.4
149.13022	238.4
151.07072	69.3
151.14775	88.4
152.06929	41.0
152.1178	78.1
153.09676	45.6
153.56963	34.7
155.01259	66.8
155.08365	194.2
155.10616	222.3
156.14194	142.1
157.10632	99.5
161.05956	74.5
161.1277	46.4
162.13208	23.3
163.11223	299.0
163.14325	38.0
164.98126	72.8
165.12656	105.2
165.15991	221.2
166.06093	19.7
166.13167	80.4
167.09917	22.2
167.14291	26.0
167.7596	20.9
172.11356	26.5
173.13121	79.5
177.03212	14.0
177.12538	387.0
177.16394	210.9
179.17944	156.0
181.11795	54.0
184.07301	2946.6
184.37997	45.2
184.59178	17.3
185.08237	118.7
185.13617	77.3
187.12564	114.6
187.14624	371.3
188.26457	7.4
189.12802	198.7
189.16431	295.9
189.22734	8.0
190.16624	56.5
191.14325	54.5
191.17607	82.2
192.14667	128.7
193.15852	155.0
193.19576	205.4
195.13588	220.6
195.17142	173.5
197.12479	72.3
197.15549	18.2
199.14598	328.5
199.20143	9.0
199.22372	6.0
200.05704	50.5
201.15784	98.7
203.04321	52.0
203.18202	41.1
204.02211	63.4
205.02522	19.0
205.06793	84.4
205.12482	15.1
205.15106	13.6
207.03253	184.0
207.13191	52.0
207.17247	175.1
209.02858	92.0
209.14929	166.0
209.19475	73.3
210.03497	101.0
211.14479	119.2
213.2169	20.0
215.14172	46.0
215.17757	351.2
215.258	6.1
217.1949	177.0
217.4118	28.3
218.12486	65.0
218.15677	90.9
219.14166	97.2
220.60835	44.9
221.11772	54.2
221.19342	127.9
223.1638	106.9
223.40007	27.0
224.17284	100.5
225.04688	52.2
229.15529	169.2
229.1859	37.1
230.19249	22.8
232.05716	16.8
232.17523	25.2
233.18292	68.0
235.16539	138.3
236.43434	72.5
237.07684	243.5
237.14003	8.1
237.17799	56.4
237.20435	31.5
238.03519	7.0
238.18703	109.6
239.2007	131.8
241.19249	51.6
243.04022	20.0
243.2157	249.6
245.15543	20.7
245.18942	369.7
245.21719	123.3
245.99297	37.0
247.15996	148.3
247.24358	17.1
249.1774	65.0
249.37524	25.0
251.06357	51.4
251.20181	33.0
252.00714	13.0
252.19603	49.9
254.12106	76.5
257.18439	78.8
258.11044	130.3
259.16415	193.3
259.23492	6.1
261.08359	140.1
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261.20419	76.0
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263.23404	138.0
264.23816	85.0
265.21652	141.7
268.90314	7.1
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271.24164	85.8
272.08533	282.1
273.22113	118.1
273.66327	29.4
275.203	72.4
275.23602	19.1
275.2778	169.5
276.08011	18.2
277.07922	183.9
277.22299	47.6
277.93112	26.0
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279.23163	223.0
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279.90552	25.3
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281.22491	113.3
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285.13074	157.9
287.2673	49.1
287.65625	13.6
289.24515	100.1
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291.26035	54.6
293.15002	48.1
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294.2301	80.7
294.99277	47.6
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296.72168	50.5
299.23065	95.9
299.26978	120.4
301.12146	11.1
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301.20782	107.6
302.15143	148.6
302.20172	13.8
302.49124	11.3
305.23886	79.0
305.27817	174.2
306.24954	117.2
307.13858	247.9
307.25418	95.1
308.10226	56.2
308.98129	19.3
309.2623	100.0
313.25833	339.1
313.32602	8.7
314.1492	135.4
315.26468	119.0
315.33423	6.0
316.27567	97.9
316.42853	28.3
317.24072	40.0
317.73398	9.3
319.2608	440.0
320.2619	56.2
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322.27646	45.8
325.24789	57.2
327.26096	152.8
327.47839	10.3
327.76172	32.6
328.01254	10.1
329.24619	91.9
329.28558	442.9
331.16397	24.0
331.22726	17.0
331.25937	287.1
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333.15485	32.9
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333.56635	35.7
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335.164	192.9
335.25821	63.0
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337.20532	98.3
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361.40347	8.0
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363.21759	121.1
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363.32526	152.1
365.33478	10.4
365.52722	20.0
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371.29105	281.8
371.54889	21.1
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375.28439	72.1
375.31937	103.1
377.30283	67.1
377.34152	71.8
379.27725	144.1
379.34497	24.5
381.34567	9.0
385.15128	37.1
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387.31824	112.1
388.59866	20.0
390.22595	47.2
390.38904	125.5
391.26718	35.1
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392.32309	208.4
394.9726	39.2
395.20004	30.4
395.35489	102.4
397.3428	52.7
399.31836	123.1
399.35333	87.1
401.33765	74.2
405.13504	64.6
405.18143	54.8
405.24316	101.0
405.349	229.3
406.29718	15.1
407.2536	106.2
407.32922	185.4
407.40921	7.0
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411.28131	39.6
412.35434	117.3
413.20273	14.0
413.34302	222.9
413.76593	95.1
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414.34161	14.2
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417.36185	90.1
417.88852	34.1
419.25586	59.0
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422.27209	31.5
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423.52402	9.4
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424.44037	13.1
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429.27579	51.2
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429.41351	10.2
431.3168	19.0
431.38956	1438.0
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432.24429	13.2
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433.17587	114.6
433.267	51.3
433.30826	50.4
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437.24484	30.6
437.29575	23.2
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441.2868	25.5
441.37	4415.0
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441.64066	19.0
441.75763	45.1
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442.33572	108.3
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443.34918	45.2
445.36337	21.8
446.32404	69.8
447.27081	38.4
448.10626	68.4
449.27383	52.0
449.34241	64.0
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450.8674	48.5
451.3631	18.0
453.1445	31.6
454.27789	32.1
455.28311	206.5
459.28644	79.3
459.38202	4308.5
459.70474	8.2
459.75696	13.1
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460.14966	85.6
460.38196	230.5
460.42908	16.1
460.75232	53.0
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460.88965	61.8
461.323	121.2
462.20224	81.2
463.20197	717.1
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464.02716	61.4
464.20712	170.7
464.87381	46.4
477.27203	48.3
477.30981	74.0
477.39307	1227.5
477.88007	51.1
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478.38699	156.0
481.29944	22.0
483.41888	38.5
495.15323	15.4
495.19193	21.0
495.23068	1006.1
495.34299	519.7
495.38696	294.2
495.50394	95.3
495.52686	39.5
495.58936	97.3
495.88974	66.1
496.2449	40.1
496.28217	144.2
496.33804	1573.7
496.51727	25.9
496.81104	60.0
497.95779	50.2
517.27106	22.8
549.35034	53.2
553.25824	65.3
663.40308	61.8
787.52142	89.0
831.53082	28.5
978.27222	64.6
979.10712	28.0
1067.07397	9.4
1192.14783	131.1
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IHP
PEPMASS=495.405688
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 60.0952) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IHP
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IHP
SCANS=2712
ADDUCT=[M+H]+
EXACTMASS=494.39838798306
FORMULA=N/A
SPLASH=splash10-05rv-3724900000-cbc977e3e8871544687b
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=N/A
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
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431.38815	40.0
441.37607	92.0
459.38193	66.0
477.39587	132.0
495.41666	26.0
495.57385	13.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IHQ
PEPMASS=495.40567
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=34.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 60.0952; sirius atomic difference: 4C, 12H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IHQ
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IHQ
SCANS=2713
ADDUCT=[M+H]+
EXACTMASS=494.39836983
FORMULA=N/A
SPLASH=splash10-0006-1345900000-a3184fd00b8c85917dfb
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
77.0391	53.0
81.07163	38.0
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111.04463	43.0
115.07796	27.0
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129.04907	45.0
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139.07417	49.0
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140.94579	34.0
147.11754	78.0
149.13229	51.0
152.98491	31.0
155.08301	35.0
157.11702	30.0
161.1358	27.0
163.09277	33.0
165.0562	26.0
165.12735	67.0
177.16295	65.0
178.13275	19.0
179.13982	46.0
184.95831	32.0
189.13953	17.0
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191.18105	31.0
201.16626	29.0
201.68298	33.0
203.17976	35.0
204.96152	33.0
205.98834	36.0
207.20641	30.0
209.14934	26.0
211.10612	27.0
211.12949	38.0
211.1729	33.0
212.13203	50.0
213.13184	34.0
221.19275	37.0
223.16853	25.0
225.18579	39.0
239.04367	27.0
239.15988	24.0
241.46487	23.0
245.23135	42.0
251.20329	32.0
254.22446	24.0
255.17657	21.0
257.22522	40.0
259.15326	37.0
263.24234	32.0
265.21982	28.0
275.26889	22.0
279.24014	26.0
287.19684	24.0
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293.24011	44.0
294.19186	32.0
294.25043	29.0
297.22	25.0
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302.27448	25.0
302.89664	26.0
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304.23456	23.0
305.31018	33.0
307.19644	21.0
307.25885	58.0
315.23401	26.0
317.25345	76.0
320.31415	25.0
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323.26202	20.0
325.29868	26.0
329.28329	59.0
330.32007	26.0
333.2963	34.0
335.29346	29.0
336.2536	25.0
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340.29855	32.0
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343.27011	47.0
345.27255	55.0
346.88452	24.0
347.22079	17.0
347.2951	22.0
347.4043	23.0
349.34149	24.0
357.3562	31.0
361.30667	42.0
363.28625	31.0
375.27615	32.0
376.31674	33.0
377.3064	24.0
393.12994	36.0
393.36591	64.0
394.38803	31.0
395.30301	30.0
396.38171	31.0
406.80933	18.0
411.36163	26.0
413.37042	23.0
414.34592	20.0
414.3894	33.0
417.3844	29.0
418.37796	56.0
419.36261	28.0
423.36829	23.0
424.21506	24.0
431.38721	64.0
432.38898	35.0
433.25967	24.0
433.40219	89.0
436.96234	22.0
441.37445	165.0
442.36636	42.0
443.36566	38.0
449.28336	31.0
449.39334	34.0
457.36172	81.0
457.95926	28.0
458.4025	20.0
459.37674	115.0
460.39017	87.0
461.34378	33.0
461.38525	21.0
475.37897	29.0
476.3042	19.0
477.39484	173.0
478.39575	53.0
480.41049	79.0
492.38263	126.0
493.18643	30.0
493.26398	51.0
493.32077	103.0
493.38766	98.0
494.32062	19.0
494.34955	23.0
494.56702	39.0
495.35266	41.0
495.40796	29.0
495.57346	24.0
496.41089	24.0
497.25009	54.0
497.31125	20.0
497.36255	65.0
497.41562	22.0
499.37625	28.0
502.34293	34.0
503.34061	38.0
582.29767	21.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IHR
PEPMASS=495.40565
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 60.0951; sirius atomic difference: 4C, 12H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IHR
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IHR
SCANS=2714
ADDUCT=[M+H]+
EXACTMASS=494.398349820964
FORMULA=N/A
SPLASH=splash10-055e-1544900000-3d91c6f27aa1c24c5420
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
26.86269	34.7
40.95971	58.3
46.06473	96.8
46.37417	18.8
55.01807	102.6
55.05446	148.4
57.06992	264.1
60.07935	244.5
60.11789	14.8
62.96217	157.3
62.99381	9.0
67.05363	635.3
69.07082	366.1
69.11111	6.0
71.08574	205.8
72.34258	33.7
73.04596	218.5
73.075	15.1
73.08691	5.1
74.04549	137.8
85.10001	137.0
86.09603	156.0
87.04453	173.8
87.07878	256.9
87.11131	15.1
95.08635	598.5
95.37209	71.7
95.45271	35.8
97.09857	57.3
99.04233	70.7
99.07987	435.0
104.09341	132.2
104.10664	2524.2
107.08436	494.5
107.12122	17.0
109.09991	201.8
111.11435	160.8
111.13531	20.1
112.07397	114.9
113.09611	107.8
114.98602	178.1
115.01756	5.2
119.02974	133.6
119.06221	11.0
121.05991	182.1
121.10021	186.0
125.06208	120.1
125.09898	53.8
125.13332	64.2
127.11232	160.8
129.07021	149.6
131.08406	23.2
131.19557	6.1
132.09001	250.1
133.09949	366.7
133.26299	25.0
135.11436	228.7
135.14357	17.4
136.02292	51.1
137.05658	120.9
137.09625	100.2
137.1319	407.6
137.17624	17.4
137.54414	38.4
139.11548	86.9
141.12448	370.8
141.14859	21.0
143.06905	169.1
143.08672	162.9
143.10461	79.4
147.11334	75.9
149.63019	22.4
150.51881	21.9
151.10681	64.0
151.14734	256.7
151.19543	12.0
153.05328	144.5
153.08655	111.9
155.01994	131.3
155.13873	116.2
155.98376	74.6
159.11292	159.4
161.13084	260.4
163.11308	157.7
163.14803	71.4
165.12798	232.6
165.16272	152.9
166.06319	184.4
166.1194	7.0
167.10693	54.0
170.99553	39.2
171.11237	15.6
173.09372	32.1
173.1228	167.9
175.1053	71.4
175.1456	238.5
177.12685	125.1
179.14273	261.7
179.95502	55.6
180.18289	30.2
181.00835	91.9
181.11798	125.0
183.17581	157.1
184.03658	103.1
184.07242	2693.1
184.12106	52.0
184.25488	35.3
184.34566	24.6
184.36574	9.4
185.07161	130.7
185.12733	79.0
187.14476	170.1
189.16512	70.1
189.97227	42.9
191.17674	69.4
192.10992	66.0
193.11874	208.1
193.1593	142.1
193.18596	89.0
193.72372	21.2
194.87192	111.0
195.11565	61.8
195.13245	202.1
196.17828	160.1
197.02042	40.6
197.07629	95.5
197.129	256.6
197.18411	7.2
197.71706	7.3
197.76108	6.0
199.14348	200.4
201.15623	47.6
203.18126	287.0
204.14282	72.8
204.17065	12.1
205.15762	81.2
205.19566	113.7
205.22696	6.6
205.60875	46.8
206.19226	82.1
207.13486	110.6
207.17207	44.2
209.12872	136.1
210.11224	83.6
210.92807	94.4
212.05907	13.2
213.12555	30.8
213.16023	204.1
213.18854	90.6
215.17818	450.5
217.15312	70.4
217.18585	42.3
219.03612	32.5
219.17203	31.5
219.20676	264.2
219.83839	10.3
221.08276	34.1
221.13963	30.0
221.183	103.2
221.23267	19.5
222.00279	154.9
223.16719	271.0
224.0564	174.5
225.16052	58.1
228.05583	68.3
228.17418	26.6
228.94077	80.0
229.05	138.0
229.57028	48.1
230.19833	123.3
231.17842	10.1
231.21074	84.4
235.24165	82.0
235.97571	119.4
237.07243	85.9
237.16187	59.3
239.06757	62.2
239.16985	113.7
239.19054	138.0
241.18452	75.0
243.18069	51.4
243.20599	62.8
244.18826	122.0
245.17525	43.5
245.21912	24.0
245.68513	13.5
248.23595	66.0
249.19678	112.2
250.05879	94.1
250.07335	66.0
251.21309	85.1
251.23236	168.7
252.95721	18.5
253.14375	201.4
254.91579	27.4
255.13034	23.7
255.20815	45.0
258.11118	206.0
258.15704	8.7
259.16394	64.3
259.20926	40.9
259.24069	93.0
263.03568	98.1
263.19891	352.4
263.59619	32.7
264.19672	74.1
265.26105	34.0
266.16196	29.2
266.99094	19.0
267.20886	75.5
269.08609	52.6
273.08554	170.4
273.22507	34.5
273.25513	149.0
273.70706	53.2
274.06729	188.2
275.04953	33.7
275.26984	100.2
275.34973	46.0
275.60544	34.0
277.08667	255.1
278.09525	114.3
278.95825	127.2
279.10364	1350.6
279.22873	287.3
279.30911	10.1
279.44638	21.0
279.47745	37.2
279.51816	25.2
280.10632	174.1
280.67432	12.0
281.28659	39.4
283.23883	116.2
285.26196	156.3
287.19983	52.1
287.23383	269.7
289.21689	62.7
291.22513	189.1
291.27106	11.1
293.24463	259.1
297.26208	160.8
298.25693	72.2
299.27963	134.5
301.14731	150.4
301.20477	13.8
301.28513	97.0
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302.88065	32.5
303.26224	77.1
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306.08578	116.4
306.13632	6.6
307.12997	89.9
307.22708	110.6
307.27222	5.0
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309.14456	109.2
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309.31152	21.0
311.11795	48.2
311.23618	490.6
311.3147	8.0
312.20505	17.1
313.25656	8.2
314.24808	39.4
315.26544	510.5
315.32825	5.0
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317.28772	80.5
319.26526	406.9
322.27509	46.9
323.25153	95.1
324.26135	14.6
325.24808	92.0
325.28214	16.7
325.53702	21.9
327.26794	129.9
327.93762	34.1
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330.1561	85.8
330.24722	42.4
331.25928	152.3
331.34064	8.0
332.27203	54.1
332.7861	19.3
333.15436	19.8
333.2728	282.0
333.3317	40.0
333.35898	12.2
335.16263	386.5
335.24792	5.1
335.28391	50.0
335.30377	17.1
337.26151	30.0
337.29272	21.5
338.87894	7.1
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343.30042	611.9
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345.24326	52.6
345.27969	2399.8
345.48566	72.6
345.70795	8.9
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355.35541	9.6
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361.36356	11.5
361.38373	5.1
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362.13766	69.0
362.31409	75.1
363.04492	25.7
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365.30771	84.2
366.146	58.2
367.93591	177.2
371.28528	43.7
371.33118	223.8
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373.34219	66.4
375.33649	98.3
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376.17581	86.4
376.33719	55.1
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377.6131	22.1
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399.36014	84.2
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413.3324	62.1
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413.49323	46.1
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413.99091	30.0
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415.35306	460.8
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421.27716	507.7
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424.3613	34.3
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431.08743	103.5
431.19418	38.0
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432.00058	68.7
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432.466	10.0
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442.53229	88.2
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443.09625	12.0
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445.31635	65.1
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451.3624	10.3
454.27206	68.5
457.29199	6.1
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459.38217	5455.1
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459.8074	85.5
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461.35721	46.5
461.56265	30.6
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462.18555	38.0
462.21225	15.1
462.49765	12.1
462.95398	38.5
463.20221	190.8
463.31766	58.4
464.17468	66.0
464.20438	43.0
477.17633	138.9
477.27109	47.3
477.39273	1666.3
477.49167	9.2
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478.1684	40.7
478.21045	6.2
478.32623	449.4
478.39688	103.6
479.01337	24.1
483.99844	52.4
494.28604	88.8
495.16165	115.0
495.23242	371.2
495.3429	1053.3
495.67206	34.1
495.85776	20.1
496.23047	15.8
496.29718	18.3
496.33871	2254.2
496.44653	51.1
496.64029	8.1
496.80106	39.8
496.88046	11.1
496.91577	14.9
517.13666	19.0
555.11212	11.0
756.55341	5.1
757.53168	16.0
824.05536	26.1
908.51392	16.1
943.19843	8.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IHS
PEPMASS=495.40565
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 60.0951; sirius atomic difference: 4C, 12H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IHS
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IHS
SCANS=2715
ADDUCT=[M+H]+
EXACTMASS=494.398349820964
FORMULA=N/A
SPLASH=splash10-001m-3955700000-4dae809aa551b569da96
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
41.03805	22.7
43.01843	144.2
43.04642	6.1
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47.06739	15.3
55.05365	230.4
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67.05444	255.0
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79.05186	44.8
81.06945	913.2
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81.35958	26.0
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81.44955	19.7
81.89471	47.8
83.04792	147.5
83.08566	1044.6
83.12563	6.1
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83.52097	41.8
84.08907	33.1
85.10017	315.1
85.14481	13.1
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86.06913	121.0
86.09657	173.1
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93.06966	244.4
93.35598	51.4
95.08597	607.8
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99.04272	92.7
99.0659	5.0
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107.08602	209.4
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109.10125	770.8
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111.04169	295.5
111.08125	161.0
111.11696	395.1
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115.07725	19.3
117.06994	54.1
119.08595	362.1
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119.33193	18.0
121.06413	85.3
121.10001	508.3
123.04809	31.2
123.08145	210.2
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125.06054	92.2
125.09502	295.2
125.13266	184.5
127.10651	16.2
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129.05424	948.1
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129.30461	22.0
129.96263	19.1
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133.09877	192.4
135.08073	458.9
135.11737	670.4
137.10864	75.1
137.13069	465.3
138.13708	148.1
139.07465	193.8
139.11081	21.2
139.14787	85.1
140.27937	43.7
141.02112	10.7
141.09091	72.3
141.12451	100.8
143.10739	352.3
143.13445	51.0
145.10077	17.0
147.08032	25.3
147.11569	475.6
147.17329	8.0
147.64211	29.2
147.98814	144.7
149.13017	384.7
149.2607	13.6
150.0959	92.2
150.13689	219.2
150.98311	236.6
151.11137	264.0
151.14908	465.7
151.20836	14.1
153.08981	58.0
153.12817	135.9
155.10664	397.1
155.28146	68.7
157.1196	68.2
157.27626	10.1
159.11429	306.0
161.13356	267.0
161.40292	67.6
161.77826	32.6
162.09769	183.0
163.14755	602.6
163.20773	6.0
165.0388	81.0
165.12616	350.6
165.16383	299.9
165.21098	17.0
166.16646	124.0
167.10794	110.0
169.12282	76.2
171.11597	161.7
171.13947	113.3
172.99336	118.2
175.14684	440.8
177.12555	187.1
177.16278	523.2
178.1311	114.8
178.16791	50.1
179.14221	208.5
179.17838	150.5
181.09966	166.0
181.11731	129.7
181.1579	329.8
183.13373	76.2
183.17291	94.6
184.07339	2164.3
184.12587	17.1
184.48936	18.2
185.09319	82.7
187.1459	254.9
187.1963	9.0
188.97662	75.0
189.1613	378.1
189.20477	7.1
189.22391	5.0
189.9709	30.3
190.16714	52.1
191.1087	128.0
191.14223	43.0
191.18071	478.7
193.08104	36.7
193.11983	31.8
193.15956	227.5
193.70372	22.0
193.76668	27.6
195.13879	55.0
195.16464	57.1
196.76003	26.0
197.15047	17.0
198.7504	11.3
199.11328	80.0
199.1496	187.9
199.16295	172.2
199.36369	41.0
201.1601	297.5
201.76213	49.7
203.01874	17.4
203.14066	176.4
203.17894	101.6
203.29889	12.5
205.11517	8.3
205.16051	184.1
205.19475	383.7
206.12761	77.1
206.16295	25.3
207.14218	31.0
207.17265	276.1
207.20706	41.0
207.52794	19.8
207.98909	33.0
208.21562	155.5
209.1539	475.6
209.18875	373.7
209.24461	14.0
211.16524	98.1
211.23126	21.0
213.02301	100.5
213.13086	21.1
213.18423	167.3
215.03894	16.1
215.17471	137.6
215.65152	49.4
216.02364	113.1
217.12584	60.6
217.15976	235.1
217.19255	282.1
217.25784	6.1
218.03931	63.8
218.20021	166.2
218.23264	23.6
221.18939	664.4
221.22249	166.2
221.65826	9.0
223.00726	113.6
223.1682	186.9
223.20638	297.2
223.25011	15.2
224.06227	75.1
224.10553	20.8
224.16483	50.1
225.18665	108.1
227.06409	31.0
227.09605	51.3
227.19391	90.9
229.15506	36.0
229.19009	68.8
229.23344	9.1
229.27933	8.4
229.63145	96.1
231.13635	177.9
231.17099	82.6
233.15685	33.2
233.2225	28.4
234.19397	101.2
235.16954	174.0
235.24559	178.9
236.21083	217.9
237.18581	248.3
237.20915	151.2
238.0784	63.0
238.19153	116.0
241.19102	104.9
241.21654	177.4
241.27592	6.2
243.21404	20.2
244.13704	59.8
245.18764	74.0
245.22707	492.4
245.30652	6.0
246.16164	53.2
246.18011	16.2
246.22534	42.6
246.4791	9.4
247.1028	73.0
247.16737	20.1
247.2074	61.5
247.40826	15.0
249.17894	36.5
249.21849	95.2
249.25478	32.8
250.26048	35.0
251.20422	165.7
251.23557	30.0
251.68106	47.4
252.15652	17.1
255.16991	68.4
255.20847	90.0
257.23016	85.9
259.16736	81.3
259.20935	15.2
259.23523	66.7
261.22583	85.6
263.15814	40.1
263.19781	46.4
263.23685	779.0
263.31091	12.0
265.21454	111.2
265.24881	119.7
265.75989	30.0
267.18811	58.7
269.22919	6.2
270.25708	38.0
271.20505	158.0
272.09531	44.4
272.17017	140.6
272.95068	9.0
273.18152	141.8
273.19861	87.3
274.09811	139.5
274.22003	68.6
275.26572	105.3
275.70966	18.0
277.11993	77.2
277.21243	33.1
277.5918	18.8
279.10959	49.1
279.23123	211.3
279.2673	161.6
279.46094	19.3
281.26105	16.8
283.23767	237.3
283.31421	7.0
283.53665	26.2
284.05804	19.1
285.21399	20.4
285.26202	66.0
287.23264	72.2
287.27185	62.8
287.29666	21.3
288.20029	87.1
289.21127	176.9
289.25198	149.2
291.20288	43.1
291.23096	153.5
291.26248	81.0
293.20071	69.8
293.24451	243.2
294.65775	246.6
294.72733	13.2
296.78568	13.2
299.23331	60.0
299.26871	92.9
300.11441	52.2
300.18976	9.4
302.70596	42.1
303.30414	106.4
304.08044	18.1
305.2074	96.4
305.24741	123.5
305.28192	64.1
307.13031	177.4
307.23587	28.0
307.26315	72.0
307.32831	90.3
311.29047	18.1
312.13556	62.3
313.26511	101.3
315.2243	49.3
315.26633	86.3
316.23877	62.0
316.26572	20.9
317.24808	835.9
317.3244	53.9
319.26328	517.3
319.31784	16.0
319.80435	59.8
320.20145	204.1
320.24969	19.6
321.14044	57.2
321.26959	167.5
322.01306	30.2
323.12347	139.3
323.27591	14.0
323.3266	42.9
325.15445	19.2
325.25262	98.5
325.28	132.0
326.28516	194.0
326.3345	11.1
327.16077	132.6
327.25488	18.2
329.246	300.3
329.28134	257.1
329.33163	37.0
330.28235	44.5
331.26453	130.3
331.306	99.8
331.33405	444.3
331.89886	30.1
332.29007	95.0
332.33615	7.0
333.23785	112.6
333.28061	263.9
333.41208	158.8
335.25867	137.2
335.29709	167.1
335.3237	56.4
336.19543	9.0
337.26843	48.6
338.24701	177.7
338.30814	67.6
339.30145	22.1
341.02069	41.4
341.18158	75.3
341.2803	67.1
341.72137	13.0
343.26657	250.9
345.16858	14.0
345.27795	292.1
347.2598	31.4
347.29559	113.7
347.32315	205.1
349.03006	17.5
349.31232	107.6
349.34833	786.5
349.41992	19.0
349.81299	54.5
349.91412	15.3
350.35062	64.1
350.7186	19.7
351.00134	14.4
353.1615	133.0
353.28955	36.6
355.33432	58.4
357.27655	92.5
357.31137	114.9
357.90329	255.0
357.95508	26.0
357.99316	9.3
358.271	68.2
359.29367	225.2
359.32788	232.9
360.29544	134.5
361.27682	76.9
361.31107	208.3
362.315	139.5
365.26324	101.4
367.29477	124.8
367.35931	162.1
368.1207	40.3
371.29114	331.3
373.3009	32.0
373.38828	30.0
375.28644	150.0
375.32129	120.5
375.35199	105.8
377.29785	235.7
377.33871	458.5
378.17258	84.7
378.35059	94.2
379.30115	37.4
380.04333	21.0
381.34906	137.5
384.10886	104.6
385.31519	206.9
386.18356	64.0
389.19189	139.4
389.33173	122.3
389.3739	15.2
390.69333	119.8
391.33914	22.1
395.08359	50.9
395.2908	123.3
395.3588	440.0
396.35651	13.4
398.33609	41.6
399.32278	70.0
399.36072	129.7
400.04855	35.4
400.16324	41.4
400.32654	35.0
401.33731	72.6
403.31238	34.7
405.35889	29.3
406.37598	151.3
406.4628	7.2
408.2276	20.1
408.31516	36.2
409.35257	23.3
413.3309	26.3
413.37769	217.1
413.42236	16.0
415.35522	234.1
416.04263	13.0
417.22299	67.4
417.37244	1079.6
417.46909	15.6
417.79657	22.0
417.91031	13.0
418.37585	96.1
419.2056	55.0
419.34637	86.0
421.23334	158.2
421.32251	6.0
423.13168	52.7
423.36285	498.2
423.45032	9.2
424.08975	11.0
426.96393	62.1
427.36072	66.1
430.08817	50.9
430.82483	42.8
431.30789	35.0
431.38873	1697.0
431.53394	10.1
431.64703	35.7
431.71667	17.4
431.76233	17.0
431.8736	28.1
432.11295	33.4
432.23981	32.2
432.40109	118.0
433.08734	31.0
433.15369	41.0
433.36047	58.6
435.37881	68.1
435.63974	12.1
436.32559	124.9
438.99228	21.0
439.35428	102.4
440.06256	29.2
441.33389	71.1
441.3717	2974.0
441.48111	8.3
441.73636	61.9
442.03955	7.4
442.37729	347.3
442.59506	54.4
443.06738	17.0
444.23291	35.1
445.34698	33.3
449.35513	55.2
450.18613	38.8
450.22705	21.8
451.27411	33.6
454.18655	43.7
455.28601	108.7
456.20013	15.0
459.3797	1994.8
459.48495	55.5
459.54871	24.0
459.82938	23.7
460.19159	12.9
460.38416	87.4
460.78964	13.2
463.22971	68.3
463.37537	78.7
463.70923	254.9
463.81522	10.1
464.17612	93.3
464.39212	24.0
475.24725	66.3
476.96939	47.3
477.39285	2180.7
477.5174	13.2
478.26303	142.9
478.31955	89.5
478.39774	125.0
478.77112	56.6
478.931	34.4
479.41132	63.7
491.32303	12.1
493.25717	82.9
495.22409	202.1
495.28165	56.5
495.34378	2209.7
495.39713	566.3
495.68787	25.3
495.75003	50.4
495.9827	73.5
496.15253	19.0
496.2345	182.7
496.26855	72.4
496.33881	829.7
496.49338	40.1
496.56308	61.0
497.58453	14.3
497.73398	16.4
548.60968	22.3
560.08179	14.1
608.85309	9.5
629.01672	32.2
631.42444	27.1
634.28516	21.1
644.3183	21.2
743.59833	23.0
773.47705	82.0
808.53546	25.2
819.39148	29.7
1044.63403	45.9
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IHT
PEPMASS=495.40567
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 60.0952; sirius atomic difference: 4C, 12H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IHT
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IHT
SCANS=2716
ADDUCT=[M+H]+
EXACTMASS=494.398370166016
FORMULA=N/A
SPLASH=splash10-0532-4955700000-9e8f867b2d19b63d25c0
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
37.04889	90.4
43.05546	133.1
46.06579	726.3
46.09661	23.6
55.0545	352.7
55.18962	16.2
55.22803	14.0
57.06989	1299.5
57.11268	9.0
67.05439	727.4
69.06998	397.7
69.10828	11.1
69.20661	48.7
71.08515	406.9
71.34048	8.1
72.04317	57.8
73.06552	117.0
78.04985	217.3
79.05318	288.4
81.06998	1542.9
81.10497	39.0
81.44753	66.8
83.04786	400.2
83.08552	476.3
83.15095	6.0
83.408	37.0
83.45882	19.1
83.97079	70.2
84.05207	232.5
84.08795	8.6
85.06358	108.0
85.10142	506.2
85.16637	28.9
86.09351	70.5
91.05341	66.2
93.06853	172.5
95.08553	650.2
97.10175	1368.7
99.04164	83.3
99.07987	212.1
99.11539	61.5
101.02078	117.0
104.10662	1300.7
104.1654	41.1
104.17652	35.3
107.04736	177.3
107.08625	151.4
107.1069	15.1
108.05287	184.8
109.09993	76.1
110.16644	49.2
110.53496	22.6
111.04069	129.5
111.08111	130.2
111.11726	1475.9
115.0731	128.1
115.09927	13.8
119.08553	236.0
119.10674	42.0
120.08717	132.7
121.06187	25.5
121.10182	261.0
121.3614	46.0
123.11777	291.4
124.65551	233.2
124.70953	5.0
125.06046	375.7
125.09631	286.2
125.13329	480.5
125.18686	45.6
125.26938	24.0
125.31602	20.0
125.5434	118.0
126.13103	20.4
127.07703	173.3
127.1106	149.8
129.05405	499.6
129.0883	168.9
129.13968	7.1
131.08357	100.7
133.08171	54.7
133.09856	277.1
135.0818	150.0
135.11707	538.4
137.09724	474.1
137.13264	289.7
139.0752	117.7
140.99989	140.0
141.02599	12.7
141.06841	40.9
141.0864	68.1
141.12796	146.0
141.76677	13.2
143.0867	162.0
143.10565	88.7
147.07741	119.0
147.11723	579.6
149.09528	145.0
149.13391	407.4
151.11223	397.8
151.14442	94.1
152.1463	26.6
153.08842	158.1
153.12679	210.1
155.1053	531.5
157.08098	79.2
157.09744	39.5
157.12106	170.2
157.15887	8.2
158.97433	57.2
159.08147	75.5
159.114	255.3
159.14998	11.1
160.1196	56.0
161.13171	186.3
161.79599	9.1
163.14912	334.0
165.08723	100.4
165.12589	18.1
165.16588	50.1
167.14268	325.7
168.14374	159.2
168.17865	17.0
169.12025	16.8
169.15547	165.3
169.18132	11.0
171.10429	46.6
171.13687	102.1
174.12788	101.1
174.78606	19.3
175.14876	402.7
175.94656	11.2
176.14963	68.4
177.12804	635.1
177.16222	213.1
178.1618	60.0
179.14294	593.0
179.17914	115.7
181.12274	46.0
181.15569	60.4
183.11774	66.8
183.13751	200.3
183.17326	22.5
184.07277	2226.8
184.7701	31.1
185.13145	331.7
185.14969	370.9
185.20317	7.3
185.29018	16.5
187.1496	169.0
187.84866	11.4
189.12819	185.0
189.1626	234.2
189.48718	47.2
189.61102	56.0
191.10954	72.5
191.14372	581.6
191.17595	198.0
193.15706	274.8
193.41331	23.0
195.14085	268.4
195.1729	165.3
195.20802	96.5
197.13217	143.9
197.1514	345.4
198.14325	84.5
199.10002	86.4
199.16768	297.2
201.00691	26.1
201.16087	148.1
203.13985	165.6
203.17293	36.9
204.02536	148.9
205.15652	58.9
205.18877	246.5
207.13266	36.6
207.17247	194.0
207.21622	89.7
209.15239	209.3
209.70752	49.2
210.1862	37.3
212.12726	103.5
213.13397	170.1
213.16176	108.0
213.18561	138.4
215.00024	128.6
215.18184	117.0
217.15662	8.7
217.19637	78.0
219.1761	175.8
219.21098	175.2
219.42139	34.7
220.17439	172.3
220.23178	7.6
221.15085	111.2
221.19196	158.0
221.22697	104.8
221.43506	32.7
221.60023	14.0
223.1416	72.2
223.16911	175.8
223.44739	22.9
225.17096	24.7
227.03308	51.4
227.05489	85.4
227.17953	68.6
231.16902	110.4
231.63521	11.0
232.01956	241.4
233.19171	303.6
233.22389	85.6
235.16759	133.7
235.24252	142.4
237.18307	271.5
237.22214	204.0
238.18781	42.0
239.05106	18.0
241.19101	82.2
243.21028	168.8
245.1532	95.5
245.1846	53.4
245.22562	957.1
245.35698	22.2
246.16226	97.0
246.22865	39.6
249.15123	103.8
249.18289	98.2
249.25572	172.6
250.26579	20.1
250.5264	13.2
251.19939	233.4
251.23059	90.1
251.6777	8.7
252.18524	47.1
252.22818	21.4
253.14566	173.7
253.20705	45.6
255.06743	95.3
255.1093	67.4
255.2097	78.1
257.22391	43.3
259.16949	91.5
259.19739	43.7
259.23557	83.0
259.84576	12.1
261.18161	48.0
261.2265	215.1
261.25562	395.3
261.3165	7.1
263.13525	58.1
263.164	160.1
263.19647	43.9
263.23492	944.1
263.87088	8.7
264.2449	291.6
264.31662	10.7
265.21173	132.9
268.13998	136.1
268.19333	5.1
272.17334	349.5
273.07214	197.0
273.129	10.1
273.24918	32.8
273.28137	77.9
274.22748	35.3
274.33856	153.7
275.19901	56.9
275.26828	162.4
276.26645	51.2
277.22159	51.8
277.2511	202.8
277.66464	10.2
278.18829	64.7
279.16751	17.1
279.22824	431.1
279.29611	9.6
279.41742	15.2
280.22894	118.5
280.26794	77.7
281.22946	203.0
281.96463	83.8
282.01843	68.2
283.24033	168.6
283.26337	144.4
283.29678	17.0
286.18991	97.1
287.26944	165.4
288.83258	139.6
289.29254	43.0
291.03595	96.7
291.18915	135.2
291.30905	44.0
293.23898	6.1
293.28485	25.9
293.37125	12.9
293.50061	18.4
294.25323	95.5
295.25226	5.5
299.23941	161.6
299.42279	12.0
301.21844	135.1
301.24792	273.3
301.28098	171.2
301.32803	16.1
301.35751	8.1
302.68121	47.2
302.85873	14.3
303.2674	56.2
303.28848	65.6
303.7117	40.2
305.31244	16.1
306.22	110.1
307.26355	419.8
307.48962	79.5
311.1066	40.1
311.22491	108.1
311.26834	77.3
313.27115	207.6
314.29248	52.5
315.17258	277.2
315.22327	27.0
315.26361	163.0
315.30463	207.4
317.24963	583.9
317.31723	55.2
318.32416	10.1
318.87766	125.8
319.25897	363.2
319.31766	7.0
320.26761	67.3
321.26883	126.6
321.28363	118.5
322.27637	49.0
322.80084	34.8
323.23209	16.0
323.25238	30.2
325.14462	104.9
325.28653	68.7
327.22006	8.2
327.30112	104.0
329.24393	186.8
329.28696	547.8
329.36301	19.1
329.92496	33.0
331.25525	116.4
331.29214	186.7
331.33609	224.5
332.33102	100.7
333.23801	120.0
333.2789	260.1
333.85919	32.1
335.25143	107.4
335.29581	106.7
335.32852	48.0
335.86136	27.0
337.2695	158.2
339.26947	67.1
339.31046	29.0
341.3038	131.0
342.30835	48.4
343.26703	82.8
343.29688	94.5
344.30402	122.0
344.71951	17.5
345.27231	76.1
345.78244	31.1
345.8558	82.5
347.25623	90.4
347.2959	232.9
347.35977	5.0
348.29602	46.0
349.34454	953.5
349.84894	39.3
350.0141	19.9
351.24295	128.2
353.13776	65.8
353.29404	74.7
356.06696	86.4
357.27042	47.2
357.30612	174.5
358.29126	86.6
359.15799	23.3
359.29233	585.2
359.35657	43.0
359.80554	25.0
360.05081	77.5
360.20224	121.7
360.24823	43.0
361.17264	28.3
361.30753	321.0
361.41037	5.0
361.51608	17.5
363.32318	114.0
363.64828	9.2
363.77985	11.0
364.17233	62.0
364.32666	85.8
364.37125	9.1
365.26154	40.0
365.33582	94.2
366.26913	50.1
367.3541	42.0
368.07166	31.0
368.11032	29.1
371.78375	31.4
375.30963	105.1
376.1265	12.3
377.22882	57.2
377.34525	420.6
378.33725	104.0
378.38403	5.2
378.49823	22.0
379.25034	20.1
379.28284	122.2
379.32495	81.2
381.34119	109.5
385.30252	22.7
389.29941	30.9
390.09592	56.9
393.16614	38.1
393.24033	85.0
393.36148	80.0
394.30441	52.4
395.35464	259.5
397.16666	9.0
397.3446	149.6
397.38629	29.1
399.36044	76.4
399.86334	103.8
401.33704	208.3
401.40546	11.1
405.07526	123.0
405.33075	25.8
405.36261	204.9
407.30634	54.2
408.89511	18.3
411.32968	68.1
413.34244	188.0
413.37842	244.5
413.64227	24.4
413.84052	83.7
415.3576	172.8
417.32986	124.9
417.37149	1012.3
417.51184	6.2
418.37585	193.9
423.36273	476.9
425.33829	207.1
425.4223	13.1
431.38849	1220.2
431.47778	6.2
431.53992	40.9
431.81558	32.0
432.24399	26.0
432.39273	182.3
432.48666	11.4
432.63248	27.5
433.20782	22.7
435.14886	223.2
437.12213	33.6
437.24533	58.6
440.94424	12.6
441.37006	2498.1
441.69095	12.0
441.7915	43.6
441.99179	37.0
442.0145	32.8
442.04291	26.1
442.37173	685.0
442.90802	118.0
445.29697	35.3
449.10806	93.1
449.3566	46.9
451.36249	21.2
451.67517	7.6
459.3811	2099.7
459.46747	26.1
460.04807	14.0
460.38574	305.0
461.36172	7.6
461.39911	134.0
461.45831	7.2
463.19482	108.7
463.30872	62.8
463.39273	35.3
464.33191	30.3
475.12289	19.6
477.25717	77.1
477.30264	33.0
477.33041	10.1
477.39539	1230.0
477.48685	12.0
477.89545	13.1
477.99429	18.0
478.32993	482.8
478.39865	462.5
478.45816	22.0
495.19305	58.4
495.28046	109.8
495.34302	2672.3
495.39569	389.9
495.64117	57.0
495.71265	54.4
495.74524	11.9
495.82849	74.7
495.91211	43.2
496.28366	154.7
496.33966	1664.0
496.42392	21.0
496.51053	229.8
496.57999	12.7
497.13739	56.2
497.25281	29.3
497.57007	39.2
497.89508	22.1
512.17401	80.8
514.19629	69.1
550.26935	13.4
555.15326	18.0
587.89056	135.0
664.7804	18.1
684.6156	31.3
746.62292	25.0
799.61255	61.1
812.77472	14.1
832.86829	53.2
857.80743	8.1
887.55585	14.9
922.78943	7.6
926.45929	36.8
1144.07153	21.0
1195.8009	48.4
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IHU
PEPMASS=495.405711
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 60.0952; sirius atomic difference: 4C, 12H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IHU
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IHU
SCANS=2717
ADDUCT=[M+H]+
EXACTMASS=494.39841085612
FORMULA=N/A
SPLASH=splash10-001m-5964800000-d6736569ecf1c3e76419
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
33.58472	46.6
41.03809	59.6
43.01731	77.6
43.05374	151.4
46.06593	1351.4
55.05431	782.4
57.03241	110.3
57.06973	1753.2
57.20744	12.2
59.05009	41.1
60.05677	108.5
60.08142	190.6
67.05257	91.9
69.06971	725.0
69.10264	10.2
71.08469	1222.1
74.09777	29.9
77.03886	187.2
79.05518	293.1
81.07014	2392.9
81.10415	34.4
81.49782	31.2
81.52579	42.2
82.07226	160.7
83.04996	187.2
83.08589	1463.4
83.60219	55.1
85.06231	90.4
85.1012	602.9
85.13187	9.0
85.21221	11.0
85.30854	26.0
85.35471	15.4
87.04546	65.0
91.05572	54.6
91.11166	19.2
92.05897	107.3
93.06931	535.9
93.1143	12.1
93.15446	28.0
93.40376	21.3
95.08521	1001.5
95.3591	27.8
97.0637	605.5
97.10136	1664.3
97.18369	31.3
99.04222	229.3
99.07768	215.8
99.11541	92.3
100.04842	322.6
100.08253	71.9
101.06017	467.2
101.09708	13.1
101.11716	41.5
104.10651	2573.0
104.1424	26.8
104.20812	24.0
104.63815	16.6
105.07009	433.5
107.046	100.3
107.08585	484.1
107.82435	26.9
108.08643	149.3
108.58357	23.1
109.08148	82.6
109.10001	610.2
109.17192	9.0
109.18645	7.1
110.10294	12.2
111.04471	696.5
111.07984	414.8
111.11636	255.6
111.30114	32.0
111.38167	35.1
113.05929	202.1
113.09409	53.2
113.13201	107.1
115.07701	83.3
117.07133	102.0
117.08763	179.0
117.11752	13.4
117.13882	5.0
119.08337	305.3
119.77698	28.1
120.68822	28.0
121.06291	57.7
121.09993	315.0
123.07992	395.4
123.11669	1110.6
125.05984	298.0
125.13236	566.5
125.30843	17.3
125.47616	23.1
127.07329	60.6
127.11436	190.0
127.14775	13.8
129.05389	428.2
129.08167	133.1
129.17104	18.2
131.08546	163.9
133.09933	410.1
135.11703	550.5
135.32559	19.8
136.98923	35.3
137.09372	309.6
137.13167	371.8
137.16428	21.7
137.21504	25.8
137.34052	35.4
139.07343	257.7
139.10893	47.3
139.14748	338.1
139.235	23.5
139.31183	5.0
139.37361	39.1
140.1133	262.1
140.17479	35.7
141.09077	49.0
141.12653	498.6
141.16129	80.1
141.23946	9.1
141.77757	69.0
142.3783	13.0
143.10365	185.1
145.09862	294.9
145.1427	5.0
146.06068	125.9
147.08159	173.4
147.11575	415.1
149.09601	148.5
149.13193	405.0
149.18408	13.0
151.11079	210.5
151.15002	125.3
152.10786	52.6
153.09186	58.1
153.12656	212.1
155.10547	131.1
155.17323	73.5
157.06732	90.1
157.09671	257.5
157.12561	186.9
158.10564	144.6
158.15849	24.6
158.98265	83.7
159.1145	189.8
159.84671	23.0
160.12384	25.0
161.13005	262.8
163.14677	707.7
163.66805	41.1
164.10878	23.1
165.01884	56.1
165.12476	92.5
165.16077	115.8
167.1053	142.7
167.14404	296.7
169.12231	324.2
171.11458	94.0
171.13745	125.3
172.12521	24.0
173.1275	54.6
175.1071	139.6
175.14302	143.7
175.55482	25.0
176.14841	108.8
177.12747	438.4
177.16333	423.8
177.45831	29.8
178.13123	23.3
178.16502	189.8
179.10208	44.3
179.14032	237.2
179.19104	8.3
179.57326	40.7
181.062	47.0
181.08075	19.1
181.1205	13.1
181.15768	312.0
181.1884	47.2
183.13817	87.4
183.18799	17.0
184.0724	2114.1
185.15176	266.0
186.01822	58.0
187.00859	244.1
187.11638	47.3
187.14697	774.1
189.1291	64.8
189.16397	921.2
191.14326	216.8
191.17963	246.9
191.23358	11.0
191.40155	56.1
193.16171	90.2
195.13937	631.2
195.1653	159.0
195.75157	17.0
196.87224	12.0
197.1277	87.7
199.10521	190.2
199.14348	91.4
199.17001	47.5
199.53694	32.8
201.16325	248.6
203.10619	152.7
203.17682	535.1
204.02678	158.4
204.14323	137.4
205.15559	208.1
205.19429	254.3
206.15735	31.0
207.13409	163.0
207.17599	368.3
207.20903	236.8
207.48624	41.1
209.11383	29.0
209.15463	451.1
209.18779	172.0
211.14539	55.7
211.16583	71.3
211.35506	75.1
212.13718	85.0
212.23427	65.2
212.66495	55.0
213.12148	69.5
213.16188	207.0
214.15862	41.8
214.17735	13.7
215.17645	275.6
215.2251	12.6
217.1217	361.4
217.19273	325.0
218.61617	33.9
219.16377	8.2
219.20786	195.0
219.69424	23.0
220.1748	79.6
221.18863	468.1
221.22499	106.1
221.26009	7.6
222.0697	136.9
222.22614	101.0
223.20334	116.7
224.20676	48.7
225.17618	41.0
227.18007	202.0
227.19763	235.0
229.19212	183.0
229.9953	161.7
231.13837	60.1
231.16815	113.8
232.02063	107.0
232.27618	9.1
233.19003	526.6
233.22617	469.3
233.28683	13.4
235.00304	40.5
235.16434	83.2
235.20555	25.0
235.24046	301.8
235.31155	7.0
236.24434	20.8
237.18414	194.6
238.2179	30.1
241.19064	179.2
243.20847	179.6
244.14494	84.6
244.97978	39.0
245.15486	299.8
245.18109	147.4
245.22609	668.4
245.45296	34.3
245.85109	27.1
245.89519	34.4
246.1582	205.8
246.22696	79.5
246.89948	48.3
247.19478	21.9
247.23727	54.6
248.24107	114.1
249.15152	137.3
249.18405	209.3
249.22215	119.2
249.24762	74.0
251.1969	492.3
252.19511	44.0
253.25098	40.4
255.22961	225.3
255.29726	5.0
257.18433	108.1
258.11093	41.0
259.20432	160.6
259.23996	192.5
261.18695	92.1
261.21964	113.5
261.25955	124.4
261.32214	5.2
262.25629	44.4
263.16318	109.3
263.1976	110.0
263.23593	899.3
263.72821	15.5
263.83548	26.0
263.93158	26.9
265.17584	13.4
265.21463	297.5
265.2515	117.6
267.01434	111.9
267.0705	33.0
269.19116	113.3
272.0835	62.1
272.17358	290.4
273.11728	12.2
273.18057	86.0
273.21637	99.0
273.25131	104.9
275.27649	147.2
276.23022	80.1
277.17819	18.0
279.07526	26.5
279.23099	805.0
279.28897	20.7
280.23242	100.2
281.21637	44.2
281.25046	158.1
282.2229	48.1
282.5246	38.6
283.09756	29.6
283.20023	59.4
286.9136	57.0
287.19867	236.0
287.23248	161.9
287.27396	171.3
288.20758	79.2
288.23376	121.4
288.28244	9.0
288.95734	109.5
289.21033	39.3
289.24713	109.9
289.28271	108.1
289.3154	42.3
291.22467	88.0
291.26633	217.7
291.30087	126.0
291.34842	7.1
291.64539	32.6
292.03143	21.1
293.20786	53.0
293.24521	194.0
293.2825	103.3
293.50739	31.4
297.25912	59.1
299.19385	44.8
299.23471	253.9
299.27066	227.4
300.60461	11.6
301.14856	21.8
301.2059	35.5
301.25497	36.0
301.28833	167.6
301.32275	20.1
302.15778	37.9
302.25241	53.2
302.29773	133.2
303.2326	26.5
303.26276	66.5
304.27435	17.2
305.23969	52.0
305.28052	124.1
307.10172	25.0
307.13849	28.3
307.2608	239.2
307.29706	129.1
307.72406	61.8
309.25571	48.8
310.46301	28.7
311.18225	152.2
311.23529	74.0
311.26761	217.9
311.6586	8.2
312.24243	65.5
312.50647	21.0
313.14072	53.9
315.2312	95.6
315.26688	23.5
315.30551	128.8
316.23599	55.4
317.19669	55.9
317.24673	864.7
317.27911	220.9
317.63623	62.3
318.24786	86.0
318.58072	38.2
319.22537	14.9
319.25989	431.3
321.20398	54.1
321.23911	30.8
321.27835	265.1
322.19992	39.1
322.29071	95.3
323.28043	107.2
327.26105	77.4
328.14795	75.0
328.22543	73.1
329.28406	479.6
329.32339	120.4
329.36307	16.0
330.10739	22.1
331.25848	82.2
331.33282	347.7
331.44275	12.3
331.75955	32.3
332.26309	208.9
332.34363	105.5
332.42252	5.0
333.24185	58.0
333.2782	345.3
334.06262	20.0
334.2533	138.1
334.2912	27.4
335.25439	171.1
335.28583	150.0
335.32379	153.7
335.46277	57.9
335.50717	23.1
335.60916	33.4
335.91614	63.8
336.2973	26.0
337.14603	42.5
337.23581	67.6
337.28012	48.0
337.30206	130.1
339.23724	23.4
339.29489	28.0
340.27792	28.6
343.26453	48.1
343.29474	351.5
344.29819	52.2
345.28018	463.0
345.84549	54.7
346.4942	25.0
347.2197	153.3
347.29645	163.1
347.32126	108.6
348.0961	27.2
348.21173	34.1
348.2616	86.8
349.31143	145.1
349.34363	521.9
349.41507	15.3
350.34592	97.9
351.24933	74.8
351.27548	95.2
353.1362	91.7
355.28543	65.7
355.73267	124.6
355.78793	12.0
357.28107	169.0
357.30893	180.0
357.34076	129.4
357.38269	18.0
358.32394	78.8
359.29456	609.7
359.33133	223.8
359.38971	11.0
360.32376	57.0
361.30768	522.2
362.26987	82.2
363.28308	127.4
363.33054	71.1
364.32233	158.0
365.26935	202.1
365.34229	128.7
367.35254	48.3
367.37146	8.0
371.29224	325.4
371.3548	26.0
373.30228	37.9
374.18201	81.3
375.28058	64.0
375.32422	131.0
376.29492	55.7
377.30368	87.8
377.33981	664.0
377.40381	9.0
378.28021	25.0
378.33871	186.6
381.25763	32.4
381.34137	42.1
383.20892	71.0
383.36035	100.5
384.30411	12.2
385.30576	56.1
385.37552	116.3
389.30588	155.6
390.30087	59.2
390.3421	41.0
391.35129	25.2
393.29346	118.8
395.35913	186.2
397.28546	24.4
397.38354	9.4
398.13483	44.5
399.35626	13.1
399.82336	47.2
401.90277	44.8
405.34592	52.9
406.14325	24.7
406.2764	38.8
406.34662	85.0
409.34341	100.1
411.19086	67.0
411.2139	43.1
412.84985	78.3
413.37476	302.2
415.35239	88.6
416.35156	46.4
417.18768	187.9
417.37036	1858.9
417.53616	17.7
417.66132	34.0
417.82956	21.0
418.37802	366.6
419.25748	67.5
420.23083	33.2
420.31656	54.1
421.07098	18.0
421.23703	57.9
423.31216	88.9
423.36163	474.7
424.36722	163.4
425.19495	135.1
427.05243	62.3
427.38196	110.5
429.36374	53.3
430.38004	102.4
431.27856	94.0
431.38669	2631.7
431.95908	31.6
432.03958	17.0
432.34586	172.2
432.39221	287.3
432.43701	38.2
432.92911	16.0
433.36606	182.0
433.41025	61.2
433.44299	18.0
434.15378	99.1
435.38596	231.1
437.18689	40.0
437.2887	33.2
438.16672	249.5
438.28555	65.0
441.32303	150.1
441.37128	3976.6
441.77277	57.1
442.17691	80.8
442.29886	12.1
442.37756	265.8
442.7012	11.2
442.73779	20.0
443.34613	60.1
443.45505	19.1
443.86536	29.4
446.16888	12.0
446.35254	27.3
447.26733	139.1
447.35107	5.0
449.17825	15.1
449.35889	97.8
451.35757	111.1
452.32083	64.8
455.26447	54.0
455.30197	111.0
458.465	41.5
459.38174	2674.6
459.81528	30.0
460.0784	14.1
460.13318	42.0
460.17435	38.2
460.38596	334.7
460.5256	21.7
460.60767	22.3
460.64523	16.7
461.22397	122.4
461.39539	8.8
463.20682	314.0
463.30692	122.1
463.3782	32.6
463.81378	78.8
463.86542	24.8
464.30569	173.6
464.37833	52.6
465.29581	111.1
476.11075	37.8
477.39041	2222.1
477.57629	28.0
477.67935	73.4
477.71289	45.0
477.89755	17.4
478.17871	112.0
478.32596	530.3
478.39114	169.6
478.43176	137.6
478.51141	6.0
478.64835	18.1
478.81445	7.3
480.23218	5.0
486.37885	17.4
487.52222	17.2
495.14297	12.8
495.23743	153.9
495.34509	2770.8
495.47104	27.3
495.61014	17.2
495.74905	28.0
496.02054	25.1
496.12515	49.6
496.20889	131.8
496.27197	76.8
496.33908	1922.0
496.39334	208.1
496.43881	51.0
496.49509	60.7
496.67133	21.3
496.76871	29.4
496.92767	32.8
497.12244	18.2
497.5397	11.0
497.7337	32.8
498.46625	121.1
506.29675	11.4
681.25494	77.6
785.44659	6.0
795.52209	191.9
795.59607	22.0
820.54089	16.0
835.59589	38.0
894.45996	23.0
918.43616	32.3
1142.1311	8.2
1160.15601	49.9
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IHV
PEPMASS=495.405731
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 60.0952; sirius atomic difference: 4C, 12H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IHV
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IHV
SCANS=2718
ADDUCT=[M+H]+
EXACTMASS=494.398431201172
FORMULA=N/A
SPLASH=splash10-052e-4954600000-0f95deca6fdb9eddaa0a
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
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43.05539	91.5
46.06558	1693.5
47.06756	28.5
55.05385	291.6
55.07896	11.0
55.11767	58.1
55.39669	27.2
57.07016	1669.3
57.09979	26.0
57.2362	75.2
58.07435	77.7
59.04858	141.7
61.03949	175.8
67.05482	1103.6
67.09054	11.2
68.05733	14.0
69.06965	967.3
69.20104	22.2
69.22806	12.0
71.05061	159.6
71.08627	852.3
71.35233	31.4
71.37096	9.8
72.0817	209.0
72.11234	6.0
72.45397	39.4
73.06453	124.4
74.09176	16.2
79.0545	96.3
81.07095	770.2
81.11012	12.9
81.22308	49.7
81.9883	22.1
83.0485	556.7
83.08566	1265.9
83.13531	6.0
83.38406	17.7
83.46843	32.2
83.75419	21.6
84.08992	124.4
85.06348	112.5
85.10097	654.2
86.09679	396.1
86.13256	9.7
91.61035	39.7
93.0692	165.2
95.08624	1439.7
95.1235	27.8
97.0652	143.1
97.10172	2153.7
99.08131	253.1
99.10653	22.2
99.12429	8.2
99.20441	13.6
101.05971	507.0
104.10658	1995.1
104.22242	10.0
105.03094	43.4
105.05006	77.2
107.04751	101.8
107.08572	320.1
107.13573	10.1
109.06083	135.3
109.09962	958.9
111.04352	294.8
111.07924	168.3
111.11766	376.8
111.17962	19.6
111.42175	24.0
111.60948	23.3
112.11913	89.2
113.05788	127.3
113.09506	138.3
113.1312	185.2
114.1337	98.6
115.0744	454.5
119.08689	259.7
119.44988	19.3
121.06412	299.1
121.10171	743.0
121.1472	17.1
121.39307	24.7
123.0799	275.7
123.11674	881.3
123.22681	25.2
124.12041	57.4
124.999	343.7
125.05725	268.2
125.09509	528.4
125.13189	668.2
125.18407	11.0
129.05429	813.6
129.09274	89.3
129.10561	19.5
130.05736	109.5
131.08311	90.1
133.10014	621.6
133.27534	8.0
133.53439	64.9
135.08232	290.4
135.11841	1348.1
135.18097	16.1
136.12492	44.7
136.37239	29.0
137.05742	108.9
137.09163	185.8
137.13264	623.2
138.13554	95.5
139.07443	355.3
139.11237	211.7
139.14816	137.0
141.01648	13.0
141.08978	146.9
141.12601	254.4
141.33455	14.2
142.02065	180.1
142.05542	11.0
142.93927	26.1
143.10863	126.1
145.10043	343.0
146.10033	22.3
147.11679	750.0
147.50586	20.5
149.09464	150.0
149.13214	542.9
149.28531	33.8
149.34203	17.8
151.05467	42.0
151.1096	551.0
151.14708	308.6
151.17586	24.3
151.19133	9.1
151.98854	43.1
152.15128	69.5
153.09081	252.4
153.1254	266.6
153.20357	8.0
155.00807	41.2
155.05673	100.9
155.10498	316.2
155.14182	247.4
157.08458	31.0
157.12225	28.6
159.11684	140.3
159.13977	17.1
160.02013	184.7
161.09683	216.3
161.13036	147.2
161.34084	8.3
163.1122	148.8
163.14738	316.8
163.88692	5.3
164.15019	181.5
165.12799	568.8
165.16293	136.6
165.45703	33.0
167.01875	63.4
167.10509	121.5
167.14362	412.1
167.18369	39.0
169.10568	168.6
169.12401	133.2
169.40555	13.6
170.00151	154.2
170.05119	5.0
170.16489	40.0
171.1346	211.9
171.18674	7.1
173.13147	105.0
174.22583	26.6
175.14911	293.5
176.15256	112.7
177.12746	531.1
177.16415	696.7
177.21303	8.1
177.91747	25.0
178.12149	13.0
179.14316	327.3
179.18269	87.1
179.31075	47.5
180.18486	112.3
181.02264	124.7
181.12227	171.3
181.1561	292.0
181.83037	11.3
182.12125	150.2
183.04251	53.8
183.13901	74.5
184.07388	1968.3
184.14639	89.5
184.24509	7.6
184.3714	20.1
184.56505	20.2
185.12762	317.6
185.18919	9.0
185.94534	29.7
185.98509	14.3
187.00223	97.6
187.14243	29.6
189.16064	395.4
189.19075	26.0
191.10399	73.5
191.14082	235.0
191.17824	673.0
191.22887	6.1
192.14728	225.0
192.21573	10.3
193.12448	71.3
193.15572	215.3
195.09897	14.3
195.13652	565.0
195.17496	270.5
195.39806	65.8
195.73344	21.6
196.07066	82.3
197.15048	78.0
199.16794	153.0
201.12056	29.0
201.16228	200.5
201.19592	32.6
201.63405	23.7
202.03398	17.4
202.08376	25.1
203.10529	37.9
203.14697	58.2
203.17813	384.1
203.23193	13.2
205.11659	112.7
205.15898	276.7
205.19206	209.3
207.17467	122.7
208.21143	167.4
208.26384	6.3
209.15271	181.3
209.18765	200.8
211.16695	128.0
211.21114	22.2
213.16368	267.5
213.1804	246.8
214.13745	66.9
215.17851	637.8
215.36125	10.1
216.97617	11.2
217.16248	60.7
217.19641	40.1
219.17473	99.6
219.20705	367.9
221.15132	441.4
221.18353	81.9
221.22748	75.1
221.27165	7.6
222.06544	137.8
223.16278	305.6
223.20831	320.2
223.27049	9.0
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225.92685	42.9
225.99648	39.4
227.20326	100.5
229.19176	111.0
229.90318	42.6
230.20859	7.1
231.13515	59.3
231.17191	83.4
231.2149	218.6
231.68198	17.7
232.13885	96.2
232.17984	11.3
233.15324	164.9
233.18936	184.0
233.22108	50.1
235.17027	279.4
235.20009	152.1
237.07124	45.2
237.09219	64.1
237.18527	635.0
237.22076	159.3
237.25812	97.1
237.50436	44.2
237.58507	31.0
238.1843	115.5
239.16339	37.0
239.20145	63.6
239.26736	193.6
239.30116	23.0
239.33313	6.0
243.20712	43.9
243.65901	34.9
244.20898	40.0
245.1507	355.9
245.2254	700.1
246.15448	143.1
246.19484	59.1
246.22702	210.6
249.14827	37.2
249.18344	60.0
249.22028	175.3
250.22144	105.7
251.198	104.4
251.22945	147.7
251.30687	7.2
251.75085	14.0
252.19727	68.6
253.18721	65.8
255.1698	94.0
255.23082	232.0
257.21902	47.2
258.10571	88.1
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259.198	97.2
259.24609	24.2
259.60654	42.3
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261.21756	270.6
261.25281	225.7
261.29819	8.2
262.17874	26.9
262.25705	121.3
263.15845	79.7
263.23755	1181.9
264.07791	161.0
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265.24979	216.1
266.22073	112.5
266.25699	169.2
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268.16556	51.0
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269.24435	97.9
271.24173	134.3
272.09167	50.1
272.17545	133.1
272.34235	17.8
273.21902	196.6
273.51404	31.0
274.18787	87.7
274.22546	59.0
275.19409	147.0
275.2309	49.4
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276.27219	146.1
277.17773	59.2
277.22177	77.1
277.28284	72.7
279.19153	66.2
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281.24463	109.0
283.21078	97.3
283.26028	70.9
284.20532	197.0
284.25693	9.1
284.27969	8.0
285.22003	90.5
285.25623	279.1
287.2739	147.0
289.22018	158.6
289.27701	59.1
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291.26874	83.7
293.20572	40.6
293.24622	270.3
294.20538	133.6
295.22635	46.7
297.26862	78.5
299.24097	93.9
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300.2377	110.1
300.42987	18.2
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301.25372	57.0
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303.26819	56.0
303.70514	22.0
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309.23224	110.1
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325.20651	25.6
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325.58734	18.5
326.1492	59.8
326.18652	35.9
328.22824	63.1
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331.33768	220.9
331.66437	44.5
332.12994	112.9
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333.28247	423.2
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334.18347	16.1
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336.26025	254.3
339.16046	24.3
342.96362	60.1
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344.26685	76.3
344.30966	8.1
345.27789	186.7
345.92484	16.0
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347.25458	245.2
347.29437	585.4
347.37518	15.0
347.87244	88.0
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348.10797	29.1
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348.41919	25.0
349.17474	82.5
349.26733	129.6
349.30402	188.6
349.3472	655.9
349.44583	11.1
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350.3447	94.8
350.38956	18.4
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353.01129	115.1
353.13495	27.6
353.28735	32.8
354.23996	33.2
356.30936	66.0
356.44617	10.7
357.27969	230.6
357.31342	89.0
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360.28592	29.2
360.51108	116.6
361.27286	58.3
361.31433	311.7
361.72781	21.4
363.32492	98.1
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365.34778	16.6
366.18338	88.0
367.29205	50.6
367.35251	254.4
369.3605	44.0
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371.28311	199.5
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373.29657	61.8
375.28296	66.7
375.32773	157.6
375.38657	22.2
376.33102	114.0
377.30206	14.1
377.33963	1225.5
378.2691	16.1
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379.29111	29.8
379.33783	138.8
379.38589	11.1
380.38281	20.0
381.18219	100.9
384.05042	44.1
384.07809	14.0
385.30945	230.2
386.81744	69.6
389.29279	57.1
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389.3877	11.0
392.05682	67.5
393.29468	85.2
395.34903	380.0
397.16132	244.6
397.23584	12.1
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399.31683	44.5
399.36679	167.0
399.62463	54.2
400.258	37.4
400.36664	72.7
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407.23032	35.0
407.31451	18.1
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411.13623	120.9
413.33737	44.5
413.37741	289.6
413.57422	13.9
413.83383	28.2
415.35443	260.8
415.42563	7.0
415.96426	56.5
416.36951	65.7
417.26242	78.5
417.37216	1518.4
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418.07367	13.1
418.37329	100.3
419.3114	23.2
423.35809	828.8
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429.37076	105.7
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431.80841	5.0
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432.14804	32.0
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443.77756	23.8
445.36694	70.5
449.35751	50.7
450.22684	50.9
451.94156	44.8
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466.83197	61.3
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475.02597	63.1
475.06339	66.4
477.27359	22.4
477.39133	1868.6
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478.40848	250.1
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478.99081	5.0
479.32965	97.4
485.29041	27.2
495.12695	25.5
495.22934	138.6
495.34375	2798.7
495.44962	54.7
495.5015	65.1
495.89664	6.8
496.22211	45.0
496.34103	1737.8
496.51031	61.6
496.53961	36.0
496.63278	44.6
496.69742	28.1
535.38605	124.6
535.44727	9.6
544.9234	17.3
559.23322	87.3
607.36536	47.8
617.44159	17.4
634.97363	17.3
643.2085	38.9
652.828	6.0
660.15216	34.9
704.91022	125.5
728.60602	110.7
734.30914	89.3
773.25793	7.4
810.48584	38.0
824.50549	20.8
860.69464	86.5
1084.42468	16.2
1119.44836	90.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IHW
PEPMASS=495.405992
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=34.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 60.0955; sirius atomic difference: -1C, 12H, 2N, 2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IHW
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IHW
SCANS=2719
ADDUCT=[M+H]+
EXACTMASS=494.39869161
FORMULA=N/A
SPLASH=splash10-053r-0423900000-f2938da8383a1e97e14f
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
113.09358	28.0
118.97066	40.0
123.03985	31.0
123.11562	29.0
137.00583	34.0
138.13834	26.0
139.10417	43.0
140.07327	17.0
157.1185	35.0
163.14717	42.0
179.15311	27.0
184.94911	109.0
186.94559	45.0
197.95985	41.0
209.14781	32.0
211.13712	53.0
213.13004	42.0
224.96902	42.0
226.19331	29.0
233.1897	30.0
246.2271	28.0
263.19937	29.0
293.24393	33.0
295.2554	37.0
296.09451	27.0
306.25153	42.0
307.26242	54.0
318.24472	23.0
329.27789	21.0
335.25443	45.0
342.30249	24.0
347.29214	24.0
358.30759	32.0
367.35236	20.0
381.29944	112.0
381.811	18.0
382.29984	22.0
408.21408	53.0
413.22385	26.0
413.38165	16.0
417.38058	22.0
426.79892	22.0
433.39447	53.0
436.27145	28.0
439.3602	20.0
441.20749	29.0
441.37527	37.0
442.31934	17.0
443.38312	36.0
447.19299	16.0
447.43185	20.0
451.22141	41.0
451.75751	24.0
452.22296	16.0
455.2088	24.0
459.38394	70.0
460.38351	34.0
461.40988	33.0
463.35825	36.0
477.40036	85.0
493.33966	42.0
493.38541	26.0
494.33401	18.0
495.12936	22.0
495.40634	22.0
495.57318	16.0
496.34967	56.0
496.41364	51.0
496.85281	24.0
497.07709	21.0
497.31012	24.0
497.36792	29.0
497.41379	22.0
499.43823	16.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IHX
PEPMASS=495.405933
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 60.0954; sirius atomic difference: 4C, 12H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IHX
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IHX
SCANS=2720
ADDUCT=[M+H]+
EXACTMASS=494.398632617187
FORMULA=N/A
SPLASH=splash10-053u-4954700000-455cc29fc2f3315dd96a
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
36.67916	149.9
43.01838	105.1
45.03276	210.2
45.0705	6.0
46.06481	459.4
51.0222	167.8
51.05131	5.1
55.01743	219.2
55.05318	118.0
57.03244	149.4
57.06992	1936.5
58.07116	74.2
59.0497	96.1
60.08048	297.6
63.04456	264.2
63.07652	13.0
67.05542	150.2
69.07002	1533.1
70.63707	41.1
70.85426	7.3
71.04796	152.2
71.08595	1768.5
71.11721	36.0
71.49786	27.8
72.05175	26.9
73.0377	24.8
74.0313	211.4
74.06509	5.2
79.05396	115.7
79.22791	37.4
81.06925	767.9
82.07107	233.1
82.10911	5.1
83.04951	353.0
83.08573	718.5
83.31567	10.0
84.05031	14.3
85.06422	488.2
85.10071	638.3
85.13479	18.0
86.09531	149.8
88.59615	29.8
89.11459	133.2
91.05316	349.4
93.07079	592.2
95.04698	92.3
95.08611	1165.8
97.06566	253.4
97.10063	713.5
99.04157	93.8
99.07931	234.0
99.11748	183.3
99.14191	82.6
99.31779	50.3
100.88378	28.1
101.11789	84.8
102.06182	171.0
104.10674	2192.6
104.15453	18.1
104.30351	19.1
104.34614	26.0
105.06979	256.3
105.10982	130.1
107.08545	377.4
107.12093	7.2
109.10007	877.6
111.04406	439.4
111.07884	36.6
111.11726	818.0
111.24684	12.8
113.0603	120.5
113.0948	141.1
113.26443	29.6
115.03908	906.5
115.07043	45.8
117.07432	72.2
119.08366	581.5
119.38847	69.0
121.04151	116.4
121.06178	130.7
121.10014	597.4
123.11609	1052.8
125.05768	195.0
125.09575	422.9
125.13025	295.2
125.16039	17.0
127.14134	59.0
128.07953	33.1
129.05408	1001.1
129.09335	158.4
129.22954	8.7
129.27039	11.3
131.28285	20.5
132.08583	81.9
132.10893	6.1
133.09808	83.1
133.46332	28.6
134.06743	61.7
135.08073	54.6
135.11641	823.2
135.14835	20.0
135.26544	20.5
137.09544	157.5
137.13248	301.0
137.54579	15.0
138.01466	28.6
139.07507	88.7
139.11272	459.4
139.14783	249.3
141.12642	1760.9
141.17822	11.2
141.31328	55.1
141.50433	6.4
143.08046	120.6
143.10304	109.3
145.10017	41.1
145.924	65.5
147.08437	50.6
147.11615	815.4
147.16141	14.2
148.11711	88.3
149.09613	203.0
149.13225	170.4
150.13367	79.3
151.07307	122.5
151.1118	235.5
151.14629	280.9
151.54715	40.3
153.09178	401.2
153.12773	260.0
155.01961	63.3
155.10774	239.4
157.10127	186.0
159.0266	84.2
159.11821	223.5
159.70982	26.0
161.1328	387.0
162.13907	180.7
163.05933	84.4
163.11264	149.6
163.14931	575.1
163.48053	22.0
165.12862	436.7
165.16418	319.2
167.14238	291.3
169.12206	82.1
171.09985	87.5
171.1176	99.0
171.13144	39.1
172.99393	119.7
173.13255	69.8
174.09709	109.4
174.13316	26.2
175.14758	643.3
176.15143	82.9
177.12625	161.0
177.16484	337.7
178.16132	135.9
179.14464	812.4
179.17821	154.0
179.57156	48.2
181.12607	137.4
181.15964	134.0
184.0732	1725.8
185.13306	218.6
185.15547	225.3
186.15498	52.0
187.11046	23.0
187.1467	101.5
188.15309	14.0
189.16348	360.0
190.16783	181.7
191.14076	272.0
191.17972	412.5
191.51176	39.0
192.14273	33.4
193.12091	146.3
193.1553	151.5
193.18649	98.1
193.59857	110.0
194.15036	260.8
194.19138	116.4
195.13638	316.0
195.17296	357.5
195.78531	12.2
196.14108	129.5
196.1738	99.5
197.06499	122.6
197.12032	35.5
199.14653	42.0
199.17262	278.8
201.12234	152.2
201.16716	214.4
202.16649	30.6
203.14288	136.7
203.17924	632.2
203.60295	21.0
204.07462	52.1
204.12021	54.7
205.15947	250.0
205.19417	137.1
206.12703	71.7
206.16035	205.1
207.13721	184.1
207.17148	169.9
207.20914	115.2
208.09317	79.1
208.17506	285.7
209.12711	88.8
209.14955	76.0
209.189	125.9
209.22227	7.3
209.78333	12.9
210.19344	95.8
210.22144	16.4
211.16393	51.3
213.17726	204.8
215.13867	49.6
215.17686	162.8
216.10603	94.5
217.15346	67.8
217.19591	121.1
217.65688	34.1
218.03871	133.2
219.17888	62.5
219.7814	12.7
220.17487	180.2
221.15375	323.7
221.19115	224.0
221.22534	61.4
222.14822	90.1
223.13158	123.6
223.17166	281.9
223.20763	171.3
224.12784	16.7
224.16411	43.0
225.1492	22.1
225.18138	101.7
226.68987	22.6
227.17599	113.0
228.48012	13.0
231.14072	127.5
231.17288	72.5
231.20206	191.4
233.14517	18.4
233.18768	58.2
233.22371	411.8
233.27657	6.2
234.23227	78.2
235.17229	85.2
235.20207	64.9
235.32266	28.7
237.18501	462.0
237.29457	53.1
237.37987	31.1
240.03986	19.0
241.15643	31.1
241.18669	34.2
241.21477	311.7
242.21709	69.6
243.2075	38.8
245.14203	14.0
245.22301	190.9
245.5451	31.4
246.16106	150.3
247.16724	34.0
247.23871	221.3
247.90483	16.2
248.23894	38.2
249.17696	39.7
251.15787	50.9
251.19945	503.4
251.24022	101.2
252.24013	204.5
253.09456	21.0
253.19562	62.3
253.21182	55.1
255.20512	135.4
255.23903	17.2
257.22705	127.1
258.07974	136.1
258.11371	88.0
259.16406	124.5
259.20563	62.2
259.23865	313.9
260.85471	7.2
261.17731	79.8
261.21927	71.3
261.26025	16.8
261.67569	17.3
263.13431	142.1
263.19214	69.4
263.23474	481.1
265.19446	167.2
265.21341	483.2
265.24988	193.5
265.43811	11.9
266.22128	62.8
267.21262	69.5
269.18781	56.1
271.23566	94.4
272.17435	39.0
273.18506	52.9
273.22189	55.4
273.25702	428.9
273.31436	6.6
274.24353	11.0
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275.27231	245.4
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279.23016	437.3
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281.24548	424.5
281.32016	15.1
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283.24258	125.1
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285.25259	55.4
287.20102	53.0
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289.21768	19.5
289.25336	203.8
290.29175	81.8
290.91992	45.5
290.93985	37.3
291.1777	47.0
291.23254	59.1
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291.58054	77.4
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293.27786	146.4
294.24344	84.3
297.08533	36.1
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299.23755	184.0
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299.87308	43.4
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301.25909	85.8
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305.24564	213.6
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306.98474	62.2
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307.69171	24.0
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309.25156	155.2
309.30185	16.4
311.13062	95.4
311.23538	62.0
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315.23148	191.8
315.26859	420.1
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315.34546	7.0
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317.55606	78.4
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318.24222	15.2
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319.29688	225.0
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322.27502	8.0
323.22568	174.4
324.28232	26.3
325.24524	93.9
325.26572	63.0
327.26837	71.3
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329.65201	35.1
331.26349	124.3
331.33621	470.2
332.10202	32.8
332.26691	100.7
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333.24222	19.8
333.2764	107.7
334.27808	166.3
335.22577	112.5
335.26031	629.3
335.29092	265.8
335.35193	8.1
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338.32684	79.1
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339.30707	123.4
339.37024	5.0
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342.0271	96.3
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343.26038	102.9
343.29886	215.6
345.28461	20.5
346.27707	50.6
347.29221	445.1
348.26486	186.8
349.27472	125.3
349.34686	513.1
349.3989	6.1
350.30408	78.9
352.01666	57.1
353.05893	83.3
353.16922	15.4
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355.29944	51.0
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357.27444	196.6
357.30884	120.1
357.68311	41.6
359.29398	847.2
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360.58435	36.7
361.27188	346.4
361.30814	232.7
362.14203	36.0
362.31833	59.5
363.28369	71.1
363.32257	359.2
363.39777	7.6
365.17447	58.9
365.27057	27.7
365.30429	99.7
367.21707	71.6
368.54382	31.0
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371.15497	60.6
371.21179	33.3
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375.28598	10.4
375.32773	159.2
375.37457	10.6
375.61392	13.1
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377.30096	111.0
377.33374	257.7
378.34406	91.0
379.14261	48.7
379.28928	23.0
381.20157	21.0
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385.38113	35.4
386.37927	39.3
389.30298	113.1
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390.33459	102.8
390.3941	5.0
393.28644	28.1
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393.70721	6.0
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395.14377	54.0
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399.35913	170.7
400.36618	33.1
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406.41467	15.1
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414.35364	145.4
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415.84781	22.2
417.36993	1195.4
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417.75888	33.1
418.02191	16.4
418.37982	328.8
418.43082	18.5
418.69052	7.1
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419.31522	172.9
419.35004	179.9
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425.29849	105.4
425.33243	58.5
425.91336	25.2
431.09119	32.1
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431.65143	78.4
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431.90024	13.1
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435.37656	44.2
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437.15768	16.2
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441.62018	57.3
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442.33481	91.3
442.38232	408.3
443.54831	17.1
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449.39658	92.1
450.25284	25.4
450.43124	167.6
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459.71054	74.0
460.38596	334.9
460.4487	20.1
461.375	45.7
463.68103	57.1
466.54294	22.0
467.45258	118.0
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475.90295	48.2
477.33078	37.3
477.3916	2100.1
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477.94681	35.6
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478.52664	25.8
478.8287	21.1
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495.45615	154.9
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496.16995	35.5
496.34158	1401.2
515.00916	18.0
550.2428	50.1
686.78845	17.1
942.53998	30.4
989.85242	32.0
1063.25488	19.1
1193.79419	6.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IHY
PEPMASS=495.40596
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 60.0955; sirius atomic difference: 4C, 12H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IHY
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IHY
SCANS=2721
ADDUCT=[M+H]+
EXACTMASS=494.398660083008
FORMULA=N/A
SPLASH=splash10-0apv-6955600000-ef37709aff1a7197d9df
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
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38.98853	9.4
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41.03786	61.3
41.36966	5.2
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67.05289	376.5
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71.07211	156.4
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71.1244	12.4
71.1408	6.1
71.20205	17.3
77.03671	38.0
79.05222	129.4
81.06976	1697.1
81.10551	30.5
81.12115	12.2
81.13374	17.0
81.78441	30.5
83.04835	357.5
83.08564	4435.0
84.04748	22.4
84.07751	135.4
84.08581	100.0
84.31711	8.8
84.77373	129.7
84.80796	10.3
85.02836	4786.9
85.06499	469.1
85.10085	1110.5
85.14533	12.3
85.21827	22.0
85.30189	23.3
86.10347	85.0
87.04323	201.4
87.07922	21.2
91.054	317.8
93.06936	516.8
95.04884	250.2
95.08614	1838.5
95.12225	18.2
95.46412	10.2
97.06378	525.6
97.10093	4398.2
97.15384	14.0
97.71294	5.1
98.10464	119.9
99.04436	32.5
99.08103	161.1
99.09897	55.0
101.02013	96.2
101.05708	140.5
103.03896	543.5
103.07501	24.0
104.10758	892.6
104.14436	18.0
104.68765	28.0
105.03096	235.2
105.07015	487.8
105.09724	24.1
107.04763	175.8
107.08591	694.4
107.58235	34.1
107.62955	11.1
109.06382	373.0
109.10024	970.4
109.37492	15.5
109.80866	41.9
110.10413	202.0
111.07961	602.7
111.11623	2866.0
111.19674	101.3
111.46178	13.4
111.7189	9.2
113.09551	98.6
113.11752	8.2
115.03913	54.4
115.07495	250.3
116.07696	84.0
117.05322	113.9
117.06873	140.9
118.97538	24.4
119.08586	620.1
119.51133	54.9
121.06411	212.6
121.10001	686.0
122.03056	152.1
123.03367	55.8
123.08083	448.2
123.11683	572.0
123.20482	21.0
123.2998	23.3
123.55476	16.1
124.08199	171.4
125.05843	197.7
125.09472	309.4
125.13335	857.1
125.21511	13.2
125.33575	29.6
125.58089	21.9
126.09962	19.1
126.13142	95.7
127.07161	203.6
127.10915	38.0
127.3602	13.0
127.55627	47.2
129.05513	301.9
129.07001	208.9
129.0916	468.4
129.12511	213.9
131.08473	363.8
132.08609	136.2
133.06573	56.2
133.10112	827.3
133.1425	15.1
133.25606	60.2
134.22408	44.8
135.07869	226.1
135.11574	1083.3
137.09404	170.8
137.13271	871.9
139.0743	441.0
139.11032	653.9
139.14493	338.3
139.18643	10.5
139.37398	109.7
141.06685	197.1
141.09154	281.3
141.1268	410.3
141.84319	21.3
143.01527	109.0
143.06741	33.0
143.10631	194.5
145.10083	462.2
147.08031	164.0
147.11661	254.0
149.0948	49.8
149.13098	706.8
149.18837	43.9
150.09833	63.0
151.11087	601.0
151.14815	997.8
151.19656	19.2
151.2545	29.7
151.38788	20.8
152.15041	35.1
153.08939	162.3
153.12361	268.6
153.1601	20.0
153.31642	37.1
153.63216	13.4
154.09373	89.9
154.12953	33.1
155.10513	414.9
155.14363	82.7
156.10521	44.8
157.08507	219.4
157.12021	334.0
157.36754	14.2
159.02541	108.1
159.11638	552.3
159.43742	12.1
159.53876	20.3
161.09294	106.1
161.13242	699.9
161.4191	5.0
162.13672	224.2
162.39091	36.1
163.01723	199.6
163.11163	196.6
163.14667	338.5
163.18871	7.2
165.1273	669.5
165.16266	237.1
166.05795	71.9
166.12373	33.1
167.14401	104.0
167.17845	83.3
167.76341	55.2
168.1649	38.4
169.10147	253.1
169.12013	365.9
169.15457	108.5
170.12802	57.8
171.10147	51.3
171.11722	307.4
171.13814	300.0
173.13245	138.9
175.14731	1225.4
175.19696	23.4
175.86305	13.1
176.14871	193.8
177.12679	406.3
177.16284	836.1
177.40234	37.7
178.00528	61.1
178.12663	105.2
178.17094	28.4
178.21385	21.3
178.52559	13.1
179.14146	1426.4
179.17746	686.5
180.11159	42.0
181.10107	112.1
181.12228	194.0
181.15927	390.6
183.11266	74.0
183.13858	362.4
183.19702	7.0
184.07135	1024.9
184.14198	111.4
184.19611	6.2
184.3237	17.2
184.40869	24.4
184.63544	15.0
185.12985	406.3
185.14876	431.5
185.20291	12.1
187.14693	898.6
187.19594	32.0
188.14395	14.0
189.1227	131.5
189.16292	519.6
189.45322	13.2
191.10355	129.5
191.14172	386.3
191.17366	137.2
191.71921	20.1
192.14317	32.4
192.23477	34.6
193.11813	14.0
193.15935	473.0
193.19225	186.0
193.47108	21.6
194.1926	25.0
195.13777	1725.1
195.45935	10.0
196.13875	143.4
196.17918	16.6
197.04326	91.0
197.12712	79.9
197.19363	64.1
197.65982	22.7
197.97253	115.5
199.02583	251.4
199.13362	111.3
199.1469	80.1
199.17082	108.3
201.16058	250.6
202.16269	118.5
203.14256	213.1
203.17801	437.1
203.30083	23.0
204.13968	34.3
204.17943	28.2
205.16008	690.8
205.19437	358.5
206.66907	15.8
207.17296	430.8
207.2075	338.0
207.25682	16.0
207.72777	9.2
208.42503	10.0
209.15182	529.0
209.1778	162.4
209.22427	38.5
211.09242	143.6
211.14568	103.2
211.17029	280.4
211.21565	17.2
212.35942	11.0
213.15883	124.4
213.28946	10.9
214.147	41.0
214.16345	136.3
215.04549	67.0
215.1813	24.0
217.11902	48.0
217.15602	256.3
217.19577	269.0
217.51888	28.1
218.15617	102.2
218.19218	181.2
218.89705	64.5
219.13458	355.1
219.17621	213.8
219.20802	198.9
220.77438	16.5
221.15283	320.0
221.19093	247.8
221.22374	445.6
221.28323	11.3
221.34117	5.2
222.01942	16.0
223.09697	60.3
223.14519	546.8
223.16719	524.8
223.24048	32.4
224.94646	45.3
224.96208	43.2
225.16696	124.3
225.18086	81.0
225.21759	52.0
226.96077	197.9
227.17804	95.7
227.96092	49.8
228.0562	89.7
228.61261	12.5
229.11714	19.4
229.15906	48.2
229.1909	84.0
231.13335	111.3
231.16754	132.0
231.21123	260.3
231.25896	10.2
232.20685	108.0
233.14784	47.3
233.18983	261.9
233.21989	112.0
233.88972	34.8
234.18903	187.5
234.35814	33.7
235.16673	434.8
235.20842	378.2
235.56801	35.1
236.17139	43.1
237.18573	205.2
237.21675	45.2
237.60596	17.0
238.08192	21.3
238.19257	41.7
239.17659	96.8
239.22845	86.6
239.43739	11.1
241.16057	69.6
241.18767	240.7
241.21539	92.8
241.83722	27.9
242.21832	93.6
243.17601	442.7
244.44348	21.0
244.71815	41.1
245.15523	159.9
245.18544	228.4
245.22614	437.8
245.90775	54.9
246.19006	50.0
247.24103	213.0
248.98674	112.3
249.147	318.8
249.18393	44.3
249.21687	339.8
249.24907	59.0
249.51233	16.2
251.17558	86.9
251.19702	141.4
251.23271	106.4
252.94019	202.8
253.19101	150.8
253.21144	64.2
255.14316	186.3
255.17247	191.0
255.21294	195.9
255.26883	6.2
255.86385	25.5
257.18945	190.6
257.22635	150.7
257.59116	15.1
258.10907	27.7
259.17032	333.9
259.24014	225.6
261.17792	99.1
261.21768	119.1
261.24307	68.0
263.01306	76.0
263.16586	44.6
263.23611	451.7
263.78018	28.3
264.16272	19.0
265.21533	256.2
265.23959	108.2
265.7706	35.1
267.23175	226.4
267.28189	13.3
267.71854	16.6
269.01019	271.1
269.0744	18.1
269.18307	110.0
270.18851	34.5
270.95599	208.7
271.1553	80.4
271.24384	289.3
271.3085	5.2
272.16913	144.1
273.18027	44.4
273.21667	216.1
273.25641	263.0
273.59503	28.4
274.18924	366.6
274.28467	19.1
274.82629	23.0
275.19388	48.7
275.23462	238.3
275.26477	209.0
277.17343	57.6
277.21002	148.2
277.24789	537.1
277.33984	27.6
278.25058	128.5
279.15936	103.4
279.22717	225.8
279.26709	138.3
281.17957	16.0
281.2261	261.1
283.20239	114.1
283.2388	280.7
283.31375	8.0
285.93619	13.1
287.22989	124.7
287.2695	321.5
287.31967	8.0
288.20544	179.3
289.25049	176.0
289.28488	144.4
289.87796	59.1
290.29102	18.9
291.2287	366.8
291.27139	36.2
292.27213	52.9
292.29245	33.1
292.41736	59.2
293.24844	268.8
293.80402	68.1
293.97742	22.4
295.1947	49.0
295.2554	58.9
295.87146	40.4
297.2146	166.4
299.23691	904.1
300.24255	30.1
301.21222	18.0
301.25412	459.2
301.28946	212.2
301.64709	30.5
303.22586	80.2
303.26535	126.2
303.30414	74.6
304.26785	46.2
305.19171	146.0
305.24786	209.6
305.47745	148.6
306.36969	38.3
307.26059	225.4
309.25681	47.3
311.23431	210.5
311.25946	123.2
312.24377	36.8
312.27023	80.5
313.25046	202.1
313.28336	236.2
313.46561	20.5
315.23544	782.3
315.30923	34.0
316.21765	45.1
316.2706	236.7
317.24677	3315.7
317.62088	20.7
317.75366	19.4
318.25073	237.0
319.26221	1032.0
319.3389	5.5
320.00235	22.2
320.29355	49.0
321.27954	591.2
321.37738	12.1
322.28452	236.3
325.2507	225.4
326.30518	135.5
326.36523	9.0
327.26407	51.1
327.30444	180.7
327.56003	41.6
328.15259	20.2
329.24741	449.4
329.27902	420.1
329.60089	21.5
330.13461	29.9
331.2287	52.1
331.29431	196.1
331.33521	121.3
331.37512	10.0
332.09872	22.6
332.58374	61.9
333.23999	391.9
333.27777	698.0
334.28125	123.8
335.25565	1130.5
335.29004	649.6
335.33017	239.4
335.79318	76.1
336.25919	82.4
337.23495	63.4
338.76233	52.1
339.276	111.0
339.57303	41.5
340.26654	69.2
341.09668	16.0
343.26044	512.9
343.29547	239.0
343.33014	90.5
343.55554	37.3
344.3046	142.8
344.3631	9.2
345.27997	24.2
345.30441	60.4
347.25287	157.6
347.29706	643.0
347.32608	244.1
348.13327	14.2
348.28903	103.0
349.30853	154.9
349.34537	166.0
349.41916	12.1
349.63245	11.3
349.66623	8.0
350.27124	10.7
350.3168	10.0
351.25418	52.2
352.23956	21.1
353.55264	28.0
355.29776	50.2
357.27646	681.6
357.35095	722.4
357.49338	18.0
357.5986	34.0
357.68402	52.3
357.77618	22.1
358.28622	272.2
358.35529	61.0
359.29404	241.1
359.36978	12.1
359.68298	10.9
360.28986	162.5
361.26465	55.0
361.30637	209.3
362.26581	91.2
362.3161	190.1
363.32159	343.1
365.27148	357.9
365.34735	9.0
367.30011	267.6
369.15408	255.5
369.35349	17.8
371.29263	76.7
371.33508	232.2
371.39551	11.0
372.28677	35.8
373.3475	13.2
374.26883	59.7
375.11853	18.9
375.23096	31.1
375.28152	267.5
375.3259	370.1
375.36353	560.9
375.49371	26.5
375.72513	36.1
376.28949	287.2
376.35684	127.1
377.31067	9.7
377.34055	81.7
379.98151	20.0
381.35208	14.1
382.36047	97.4
385.069	9.0
385.31311	99.6
386.75174	74.4
389.3533	57.6
389.37976	50.1
393.29449	20.5
393.36938	244.9
394.31726	66.5
395.25128	139.2
395.36847	140.2
396.36404	134.8
397.34937	185.6
399.3606	282.9
399.55505	100.5
399.82352	39.3
400.98749	133.0
403.32016	100.8
403.80325	253.4
403.87506	19.0
404.73203	7.8
405.34476	34.5
405.37201	10.0
405.97418	30.0
406.36102	30.9
407.59677	30.4
411.36075	115.3
413.37302	264.0
413.82407	123.9
413.8674	26.3
414.34119	36.1
415.05927	37.4
415.35214	75.9
415.39407	116.1
417.37286	1699.8
417.6398	45.9
417.93506	48.5
418.37619	422.4
418.52103	17.0
418.67755	14.0
418.92633	19.4
419.02405	42.7
419.19067	53.7
419.34668	30.3
422.21625	64.7
422.33585	64.3
423.36139	1787.4
423.70197	18.6
423.97397	22.1
424.35074	80.9
424.93097	60.5
430.08951	158.0
430.14645	12.6
430.82681	137.7
431.38834	2005.0
431.59808	16.0
431.61993	49.7
432.1622	103.2
432.24506	54.3
432.38907	735.3
433.40533	8.2
439.28281	18.1
441.28845	105.8
441.37177	7242.1
441.52042	15.8
441.8309	18.9
441.85959	10.0
441.98178	36.4
442.04224	30.0
442.15912	49.0
442.3743	931.0
443.15128	75.6
443.36539	60.7
447.03635	52.0
447.65143	14.1
449.34851	93.3
449.38358	95.1
453.18265	155.5
457.38705	5.1
459.29657	119.4
459.38312	3793.3
459.54022	19.0
459.63748	47.1
459.88321	33.0
459.92014	13.1
460.01755	19.7
460.15762	40.5
460.38626	679.4
460.46326	9.6
460.50406	53.8
463.08517	74.7
463.3511	45.3
464.78018	12.6
477.25967	185.8
477.31015	191.1
477.39279	3821.6
477.72015	65.5
477.79587	32.0
477.92526	17.5
478.1275	14.6
478.25204	54.0
478.32657	262.3
478.3978	647.0
478.73975	18.0
481.1387	16.0
487.31412	22.0
495.24002	124.3
495.34543	2122.6
495.40784	137.3
495.45084	59.0
495.77188	15.0
495.89658	21.1
496.06696	27.6
496.21341	34.0
496.26871	71.9
496.34427	993.9
496.50781	30.1
496.74805	24.4
541.26599	18.9
544.8606	14.7
620.9198	33.1
633.58051	28.8
676.50598	91.6
677.71912	22.7
710.38898	65.3
757.48328	47.7
784.84998	107.8
801.10754	30.1
816.84326	6.1
829.18451	47.0
842.36432	45.0
946.78839	39.0
952.10382	21.4
991.39893	8.3
1018.83954	29.0
1076.32275	33.1
1096.28174	52.4
1162.10571	59.4
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IHZ
PEPMASS=495.406071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=34.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 60.0956; sirius atomic difference: 4C, 12H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IHZ
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IHZ
SCANS=2722
ADDUCT=[M+H]+
EXACTMASS=494.39877095
FORMULA=N/A
SPLASH=splash10-002f-0555900000-138e9b5f465f1eb0d46a
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
83.0862	42.0
85.02767	64.0
95.08443	35.0
97.10237	41.0
105.06896	29.0
109.09975	43.0
111.11754	29.0
113.12098	28.0
121.06488	22.0
121.09972	66.0
123.11514	58.0
129.09138	87.0
133.09975	26.0
135.08334	31.0
135.11378	58.0
136.12515	42.0
137.09552	104.0
137.13187	36.0
137.59317	16.0
138.13928	31.0
139.07204	28.0
139.15053	31.0
147.1127	48.0
149.13077	64.0
150.052	24.0
151.11143	47.0
153.16556	47.0
154.1308	35.0
155.10748	31.0
157.12444	27.0
159.11592	24.0
161.13139	22.0
163.14391	27.0
165.12004	33.0
165.13914	28.0
165.16217	41.0
167.09972	27.0
167.17682	51.0
169.10759	43.0
170.1273	26.0
172.14378	31.0
173.09613	22.0
173.12962	29.0
175.14275	23.0
176.42526	32.0
179.06822	32.0
179.14284	95.0
184.95163	25.0
185.13033	30.0
186.15738	25.0
193.16147	41.0
198.10722	25.0
199.02502	29.0
199.15639	35.0
200.17876	24.0
201.12584	25.0
201.16399	99.0
203.02061	30.0
203.13954	74.0
205.19414	45.0
207.17694	23.0
209.19073	21.0
210.19557	32.0
211.13177	41.0
212.12984	46.0
212.24265	29.0
213.15848	43.0
213.18321	32.0
215.14557	22.0
217.19124	45.0
219.20787	32.0
221.18959	23.0
223.14967	20.0
223.20506	24.0
225.16295	21.0
226.76262	25.0
227.19853	39.0
230.1953	22.0
241.15919	32.0
243.16963	35.0
245.23392	52.0
247.17564	39.0
247.20113	38.0
249.2438	24.0
251.20483	56.0
253.19189	22.0
255.08852	23.0
255.17508	32.0
259.03836	18.0
261.26044	22.0
262.26083	25.0
263.24185	72.0
264.20364	36.0
264.25613	34.0
267.26782	24.0
268.14203	25.0
270.27548	25.0
275.23553	25.0
275.27371	17.0
277.17831	30.0
277.21777	25.0
278.29425	38.0
279.22467	22.0
279.27145	32.0
280.22015	25.0
285.24265	20.0
287.1983	18.0
287.23672	25.0
287.26672	65.0
288.1983	28.0
290.22284	35.0
291.26825	27.0
293.24557	20.0
297.22391	37.0
299.2377	37.0
301.28754	36.0
302.27652	21.0
304.25504	32.0
307.26288	25.0
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457.36142	45.0
458.27863	30.0
459.39041	205.0
461.40189	120.0
462.40387	18.0
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476.42825	22.0
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478.40631	95.0
479.38965	50.0
491.18823	32.0
492.33823	31.0
492.37296	108.0
493.16766	23.0
493.21747	28.0
493.29437	63.0
493.33887	64.0
493.38312	42.0
493.4632	32.0
494.3306	69.0
494.38745	53.0
494.54532	33.0
495.26212	35.0
495.33984	41.0
495.39828	28.0
495.56854	27.0
496.34787	27.0
496.4119	76.0
497.35358	65.0
498.35419	21.0
499.23907	37.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009II0
PEPMASS=495.406331
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 60.0958; sirius atomic difference: 4C, 12H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009II0
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009II0
SCANS=2723
ADDUCT=[M+H]+
EXACTMASS=494.399030946189
FORMULA=N/A
SPLASH=splash10-0a6u-2734900000-4627d52a1097b3f3b1fc
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=N/A
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
59.05008	7.0
81.06873	7.0
83.08546	7.0
85.02663	13.0
93.06729	7.0
95.08531	20.0
97.09852	7.0
99.0822	13.0
105.07104	20.0
107.08298	7.0
109.09777	7.0
111.11347	7.0
119.08318	7.0
121.06434	7.0
121.09853	7.0
123.11668	7.0
125.09463	7.0
125.13255	7.0
129.05449	13.0
135.11571	13.0
145.10059	13.0
147.11696	13.0
149.12828	7.0
151.11159	7.0
151.14632	7.0
161.13316	7.0
163.14577	7.0
165.12367	7.0
167.14272	7.0
175.14711	7.0
177.12669	13.0
179.14388	7.0
179.1779	7.0
183.11691	13.0
183.13603	7.0
189.164	7.0
191.18199	7.0
207.03406	7.0
229.1935	7.0
231.17793	13.0
243.21129	7.0
245.15143	7.0
245.2222	7.0
263.23669	7.0
265.25726	13.0
273.25568	7.0
277.21359	7.0
279.22565	7.0
287.26758	7.0
289.25565	13.0
299.27203	13.0
305.2467	13.0
307.26129	13.0
315.23288	7.0
315.2981	7.0
317.25244	13.0
319.26328	7.0
329.28464	13.0
335.25797	13.0
343.26584	13.0
343.30246	7.0
347.29202	13.0
357.276	7.0
377.34183	7.0
395.35364	7.0
399.36313	7.0
413.38611	7.0
415.35858	7.0
417.3761	26.0
423.36215	20.0
431.38345	20.0
441.3772	72.0
449.40488	13.0
459.38907	72.0
477.39383	46.0
495.40192	13.0
495.42392	7.0
495.56857	13.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009II1
PEPMASS=495.406435
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=34.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 60.0959; sirius atomic difference: 3C, 12H, 2N, -1O; buddy atomic difference: 4C, 12H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009II1
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009II1
SCANS=2724
ADDUCT=[M+H]+
EXACTMASS=494.39913534
FORMULA=N/A
SPLASH=splash10-002r-2345900000-0988e245c60e540c7e99
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
80.94515	28.0
81.02657	39.0
82.07217	37.0
85.10161	78.0
95.08597	38.0
97.10005	39.0
111.08055	32.0
113.13272	46.0
129.05643	53.0
139.07387	35.0
149.04836	31.0
168.59352	19.0
185.13097	27.0
191.1808	21.0
195.13116	33.0
209.15175	34.0
211.23245	31.0
219.21346	27.0
221.22415	36.0
233.18645	24.0
237.14754	45.0
246.22441	22.0
251.13002	38.0
251.17082	20.0
256.21487	23.0
259.16922	24.0
261.1731	30.0
263.2283	33.0
295.14706	38.0
302.21848	18.0
308.27209	33.0
329.28561	22.0
333.24347	42.0
333.27893	23.0
335.29874	55.0
336.25323	22.0
347.21417	26.0
347.28738	20.0
349.27127	16.0
349.34155	28.0
360.32285	30.0
365.72876	16.0
367.41324	18.0
379.33383	24.0
382.30054	26.0
393.38452	37.0
399.1496	33.0
400.35516	36.0
417.37164	33.0
431.24188	31.0
432.21008	24.0
432.39795	38.0
443.39465	22.0
447.37811	17.0
451.37286	32.0
459.38739	71.0
459.81006	28.0
463.41132	19.0
471.22656	18.0
475.82147	24.0
477.39041	35.0
477.77557	19.0
478.40033	42.0
492.34952	32.0
492.38333	18.0
493.25534	32.0
493.32373	18.0
493.42078	35.0
494.3334	23.0
494.38678	16.0
495.34579	25.0
495.41873	21.0
496.34186	24.0
497.28009	86.0
497.513	21.0
499.28281	24.0
970.64954	28.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009II2
PEPMASS=495.406452
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=34.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 60.096; sirius atomic difference: 4C, 12H; buddy atomic difference: 4C, 12H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009II2
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009II2
SCANS=2725
ADDUCT=[M+H]+
EXACTMASS=494.39915184
FORMULA=N/A
SPLASH=splash10-004l-0324900000-83df509682a755aaa7f1
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
81.06767	48.0
82.94489	35.0
83.04829	28.0
83.08394	94.0
111.0393	48.0
113.12996	28.0
119.08156	56.0
121.06298	29.0
121.09994	46.0
125.1311	24.0
127.0744	27.0
129.05003	43.0
133.09972	36.0
135.09319	25.0
141.1299	22.0
143.10518	19.0
147.114	81.0
149.13283	31.0
150.14018	59.0
151.10672	39.0
151.14798	61.0
153.09084	20.0
154.16699	45.0
157.15446	27.0
161.09358	25.0
163.14847	24.0
165.16225	28.0
167.10364	32.0
168.15213	35.0
175.1496	56.0
179.11021	37.0
181.08281	23.0
183.14551	39.0
184.21857	39.0
186.13121	29.0
189.12836	28.0
189.16261	21.0
191.14034	39.0
191.17874	33.0
193.41234	25.0
195.1369	76.0
197.13773	25.0
201.14012	31.0
207.17625	32.0
211.17137	45.0
211.25769	37.0
215.13916	31.0
217.19467	37.0
219.02846	25.0
219.09567	23.0
219.13838	35.0
221.14095	37.0
221.16789	41.0
224.10086	41.0
225.15622	31.0
225.1951	41.0
235.23972	27.0
239.16483	22.0
245.16229	25.0
253.22153	33.0
263.25388	31.0
265.17093	34.0
265.24936	24.0
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280.27316	30.0
285.25864	34.0
287.19775	21.0
288.24716	33.0
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297.20456	22.0
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333.28403	56.0
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336.25769	19.0
343.30103	26.0
345.28833	34.0
347.29001	63.0
349.3479	92.0
350.34818	49.0
351.25372	24.0
353.19894	22.0
353.27762	24.0
360.32175	27.0
361.27084	19.0
367.35397	66.0
374.29874	24.0
375.36905	33.0
377.34009	68.0
378.34155	25.0
381.29147	32.0
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389.29977	29.0
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389.37543	22.0
393.29984	30.0
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395.34848	40.0
398.82449	29.0
399.33292	47.0
403.3584	37.0
409.31137	36.0
412.69385	23.0
415.36005	39.0
416.30783	44.0
417.37604	123.0
418.39575	39.0
423.36227	28.0
424.35379	20.0
425.36948	19.0
429.36694	33.0
431.39468	116.0
432.39124	18.0
433.40448	22.0
435.31528	30.0
437.35483	36.0
441.37329	267.0
441.8121	16.0
442.37579	114.0
443.3793	36.0
447.44131	16.0
452.478	19.0
456.21988	35.0
457.38724	47.0
458.32025	22.0
458.34549	25.0
458.58469	23.0
459.38251	184.0
459.61563	17.0
460.39145	78.0
460.84271	17.0
461.39984	84.0
463.42044	36.0
468.25183	40.0
471.78973	26.0
475.38049	69.0
477.14258	26.0
477.21014	19.0
477.39371	382.0
478.40289	127.0
492.33942	55.0
492.37823	51.0
493.33206	27.0
493.35086	35.0
493.38596	71.0
494.36151	24.0
494.39569	31.0
494.55283	31.0
495.2337	26.0
495.2749	30.0
495.34119	91.0
495.40448	76.0
496.30576	18.0
496.42136	73.0
497.24628	49.0
497.33704	27.0
497.38013	28.0
497.41971	43.0
498.37643	24.0
500.3667	22.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009II3
PEPMASS=495.406899
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 60.0964; sirius atomic difference: -1C, 12H, 2N, 2O; buddy atomic difference: 4C, 12H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009II3
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009II3
SCANS=2726
ADDUCT=[M+H]+
EXACTMASS=494.399599060956
FORMULA=N/A
SPLASH=splash10-057l-4932600000-bbdccf27dc734d06d03b
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=N/A
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
57.07006	26.0
69.06932	40.0
71.04721	13.0
71.08531	26.0
81.06782	26.0
83.08453	53.0
85.02831	53.0
93.06905	13.0
93.07722	26.0
95.08708	26.0
97.06552	26.0
97.09892	66.0
105.07002	13.0
107.08634	40.0
109.10117	40.0
111.04395	13.0
111.11541	53.0
119.08674	26.0
121.10056	53.0
125.13304	40.0
131.08636	40.0
133.07004	13.0
133.101	26.0
137.1317	13.0
139.15044	13.0
141.09164	13.0
145.10114	26.0
147.1158	26.0
149.13919	26.0
151.11041	13.0
153.09108	13.0
153.12428	26.0
161.13376	26.0
163.14818	26.0
165.12791	13.0
167.14333	13.0
169.09932	13.0
169.11954	13.0
175.14774	26.0
177.12733	13.0
179.14073	13.0
179.17854	13.0
181.15982	13.0
185.13196	13.0
189.16467	26.0
191.13776	13.0
191.18268	26.0
195.13437	13.0
195.17186	13.0
201.16875	13.0
203.17714	13.0
207.17097	13.0
213.14801	13.0
213.16245	13.0
217.15701	13.0
229.1622	13.0
237.17247	13.0
237.22469	13.0
251.1935	13.0
259.16956	13.0
259.24234	13.0
263.23758	26.0
273.18652	13.0
275.23315	26.0
283.2392	13.0
287.26849	13.0
289.2518	13.0
297.22638	26.0
299.24124	26.0
307.2598	13.0
315.23138	26.0
315.23889	13.0
317.24588	53.0
319.25925	13.0
329.28568	26.0
333.27829	26.0
335.25128	13.0
347.2905	13.0
357.27979	13.0
357.34653	13.0
375.37274	26.0
377.29633	13.0
413.37875	26.0
417.37161	40.0
423.36343	26.0
431.38184	53.0
441.37555	171.0
459.3844	92.0
477.39523	184.0
495.39395	26.0
495.55743	13.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009II4
PEPMASS=495.419965
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 60.1095; buddy atomic difference: 8C, 12H, -3O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009II4
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009II4
SCANS=2727
ADDUCT=[M+H]+
EXACTMASS=494.412665344771
FORMULA=N/A
SPLASH=splash10-069v-3945600000-720673fa0f18e6d212ed
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=N/A
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
55.05347	18.0
57.06809	9.0
67.05467	18.0
69.06942	18.0
79.05457	18.0
81.06912	35.0
83.05109	9.0
83.08585	18.0
85.02833	26.0
85.06349	9.0
85.10128	18.0
91.05647	18.0
93.07447	18.0
95.08704	35.0
97.06268	9.0
97.10304	44.0
103.03836	18.0
107.08476	26.0
109.10104	26.0
111.07954	9.0
111.11527	26.0
117.06823	9.0
119.08655	35.0
121.10036	18.0
123.11695	18.0
125.13123	18.0
127.08064	18.0
129.06596	9.0
131.08286	9.0
133.06323	9.0
133.10071	18.0
135.07817	9.0
135.11757	35.0
137.095	9.0
137.13304	9.0
139.07515	9.0
139.11014	18.0
145.09906	9.0
147.07774	9.0
147.11714	26.0
149.09395	9.0
149.1319	18.0
151.11174	9.0
151.14647	9.0
155.10356	9.0
157.09952	9.0
159.11534	18.0
161.12968	18.0
163.14767	26.0
165.12923	18.0
165.16371	18.0
167.10446	9.0
167.14464	18.0
173.13039	18.0
175.15277	26.0
177.12486	18.0
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431.38501	44.0
433.37637	9.0
441.37576	141.0
459.37845	105.0
477.39523	141.0
495.40012	26.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009II5
PEPMASS=496.337214
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=34.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 61.0267; sirius atomic difference: 3H, 3N, 1O; buddy atomic difference: 3H, 3N, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009II5
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009II5
SCANS=2728
ADDUCT=[M+H]+
EXACTMASS=495.32991358
FORMULA=N/A
SPLASH=splash10-000t-1511900000-ae43aa095fa18db5ac94
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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83.08572	44.0
85.09502	19.0
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476.38419	25.0
478.32727	69.0
479.3566	21.0
482.30328	29.0
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493.26984	23.0
494.04529	21.0
494.56491	74.0
495.25488	126.0
495.3082	28.0
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497.21744	26.0
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497.33865	112.0
498.28003	92.0
498.3092	142.0
498.74881	18.0
498.8121	59.0
499.00095	46.0
499.16232	27.0
499.35898	18.0
499.45682	23.0
551.28802	16.0
588.20197	22.0
637.39587	34.0
666.4187	16.0
701.41046	22.0
761.42029	23.0
789.42694	26.0
833.46167	85.0
834.46149	42.0
851.42737	18.0
974.63696	22.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009II6
PEPMASS=496.342821
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=34.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 61.0323; sirius atomic difference: -1C, 3H, 5N) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009II6
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009II6
SCANS=2729
ADDUCT=[M+H]+
EXACTMASS=495.33552089
FORMULA=N/A
SPLASH=splash10-000t-0644900000-68dd2ae43710897e313d
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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115.0398	19.0
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130.0834	11.0
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136.08171	20.0
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493.27213	28.0
493.32153	60.0
493.33914	77.0
494.07394	26.0
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495.20804	25.0
495.28027	45.0
495.3252	42.0
495.38937	25.0
496.27017	25.0
496.3447	292.0
496.46814	12.0
496.79337	23.0
497.24295	46.0
497.28702	23.0
497.33691	74.0
497.40027	16.0
498.21341	12.0
498.26965	31.0
498.35123	74.0
498.55963	14.0
498.6489	45.0
499.29193	37.0
499.34174	57.0
499.39185	66.0
500.28073	30.0
500.31668	28.0
501.30066	30.0
501.33264	25.0
502.31787	16.0
503.56067	16.0
511.29736	18.0
546.3053	21.0
569.43823	24.0
570.99469	14.0
572.30017	18.0
607.24512	17.0
617.45331	20.0
711.28809	20.0
782.79584	37.0
807.32745	35.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009II7
PEPMASS=496.364348
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=34.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 61.0538; sirius atomic difference: -2C, 3H, 7N, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009II7
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009II7
SCANS=2730
ADDUCT=[M+H]+
EXACTMASS=495.3570477
FORMULA=N/A
SPLASH=splash10-0gwb-1666900000-66a65a667131a351dad5
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
79.05122	28.0
81.07075	101.0
83.08198	23.0
85.06373	24.0
85.10006	40.0
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91.04956	26.0
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97.06303	65.0
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104.1074	42.0
105.06483	29.0
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END IONS

BEGIN IONS
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BEGIN IONS
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DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
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USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009II9
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283.20322	12816.2
283.23532	4421.2
284.20685	4990.1
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285.21945	6787.8
287.20071	31034.9
287.23364	5842.4
289.216	23566.4
289.24768	4110.1
291.23239	16693.3
295.20554	22333.0
297.18472	17478.0
297.22067	18183.8
297.25699	25962.7
299.19839	20281.8
299.23459	7852.0
301.21695	19732.1
301.25122	5474.4
303.23215	13687.5
309.18799	7026.2
309.22107	17390.4
309.25479	5376.6
311.19925	9172.1
311.23557	5217.8
311.27505	6128.2
313.21536	47080.1
313.2514	27770.8
314.21838	5106.5
315.19785	13615.6
315.23236	30595.8
315.26935	23909.1
317.21201	7371.3
317.24826	14931.2
319.26654	6340.9
323.23651	16981.6
325.21597	21919.2
327.23199	29373.5
327.26477	11416.8
328.23349	5864.7
329.2114	13580.5
329.24646	16914.3
329.28259	13361.9
330.25153	9248.0
331.19196	7057.9
331.22717	20649.6
331.26337	97156.3
332.26562	18530.7
333.20554	21915.4
333.24353	9472.4
333.27829	47395.2
334.28177	6864.3
339.23123	7369.1
341.2099	5322.5
341.24689	24141.8
343.22803	16822.6
345.24573	12128.5
345.27991	31149.7
346.28433	6167.9
347.2229	25887.0
347.29263	17947.7
349.23892	16693.3
349.27728	9539.7
351.21741	6858.9
353.24338	7071.2
359.22031	5704.5
359.25839	16223.2
359.29675	5832.4
361.23746	29732.2
361.28107	4487.8
363.25134	5322.1
379.30228	6699.0
381.27631	7096.7
383.29657	6633.5
389.28284	27186.3
396.29782	5850.2
397.31003	19514.2
406.27856	7310.7
407.2951	56567.7
408.29984	8364.6
415.03726	4515.8
425.30569	92972.5
426.30902	24880.7
442.30283	17468.0
443.31625	157752.4
444.32074	28169.7
447.34814	56366.2
448.35193	8154.2
460.31693	15957.0
461.32663	121263.0
462.3306	16461.2
479.3414	44136.9
496.33453	15476.3
497.28571	49200.1
497.36053	38369.7
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IIA
PEPMASS=497.421204
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 62.1107; sirius atomic difference: 4C, 14H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IIA
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IIA
SCANS=2733
ADDUCT=[M+H]+
EXACTMASS=496.413903613281
FORMULA=N/A
SPLASH=splash10-01pp-4943800000-7561dcfe9cc9a35f56a6
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
36.70934	45.5
43.01769	363.0
43.05478	115.4
46.06527	1286.8
55.05421	787.9
55.08141	18.4
57.03399	337.7
57.06994	2324.9
57.12276	5.3
58.07243	247.2
67.05478	932.8
67.0849	12.6
69.03033	69.1
69.06953	2143.3
69.2298	33.0
69.24137	20.4
69.27025	34.1
69.3192	21.0
71.0488	148.2
71.08514	1062.5
71.14455	21.2
71.29347	35.3
71.46401	37.6
73.06644	65.2
79.05347	406.4
79.08218	5.2
79.21264	39.5
81.07005	899.9
81.10616	5.1
81.16828	15.2
81.44422	30.7
82.07362	154.6
83.04874	321.9
83.08577	2481.0
83.12862	18.1
83.27465	15.0
85.02798	850.0
85.06445	209.7
85.1009	1015.7
85.27985	51.1
85.69453	24.2
87.04662	31.8
91.05418	223.3
92.05675	121.0
93.06905	225.4
95.08521	1485.6
95.19952	32.0
95.40249	26.9
96.08705	30.1
97.06587	146.4
97.10072	3345.0
97.28795	22.2
97.48978	41.4
99.04436	198.5
99.0786	406.7
99.11488	42.8
99.18295	39.1
100.0778	115.9
100.12025	26.3
101.05885	148.3
103.03886	316.2
104.10692	1073.3
105.06779	276.9
105.10836	384.8
105.43987	19.1
107.08549	1301.1
108.08775	135.4
109.06543	370.0
109.10065	1487.8
109.13915	13.0
109.24446	16.1
109.30625	23.2
109.32137	58.6
110.06745	41.1
111.08138	108.7
111.11594	1321.1
111.16209	16.3
111.59888	9.8
111.73944	24.0
112.11638	27.8
113.09553	266.3
115.07275	420.7
115.10941	113.0
115.29052	58.2
117.07088	19.1
118.07053	59.3
119.08527	647.6
119.50285	10.0
120.72246	22.0
121.10175	1334.2
122.10565	46.1
123.04043	87.5
123.08063	169.3
123.11597	783.2
125.05648	197.0
125.09582	214.4
125.13136	320.9
125.51469	6.0
125.55496	63.3
126.01779	19.4
126.133	170.2
127.07297	111.4
127.11055	590.6
127.37214	12.0
128.00497	107.1
130.09544	143.3
131.08583	232.8
133.10065	627.1
133.27911	21.0
133.43457	9.1
134.09412	159.3
134.12074	16.2
135.0811	533.2
135.11577	660.9
136.08	15.6
136.12155	213.1
136.17081	7.6
137.09447	147.2
137.1333	196.7
138.13382	206.0
139.07327	137.7
139.11172	1200.9
139.14803	385.0
141.08759	208.1
141.12698	452.7
141.15501	103.1
141.24913	15.4
143.10597	107.9
145.09854	269.6
145.13448	9.2
145.3102	15.0
147.08376	42.9
147.11621	839.6
147.16435	12.6
148.33989	23.1
149.09532	75.8
149.13342	667.6
149.55455	13.1
150.81094	10.3
151.11168	291.5
151.14749	543.1
152.14917	198.1
153.09055	142.0
153.12671	436.0
153.16463	162.0
155.08516	96.0
155.14201	182.4
156.2312	31.7
156.76187	56.1
157.01895	15.0
157.08165	83.2
157.12193	87.9
159.11661	129.6
161.12991	468.4
161.18082	5.1
161.4738	18.8
162.13354	153.3
163.11049	296.8
163.14677	2142.4
163.20189	100.7
164.14485	9.6
164.35474	26.9
165.08621	73.3
165.12738	206.8
165.16527	222.0
167.14185	514.5
167.32809	15.9
167.43509	27.6
169.1217	90.1
169.15884	176.0
170.12556	75.1
171.07826	110.9
171.10735	133.0
171.13541	279.6
171.17372	146.9
171.71469	23.0
172.98178	125.6
173.13055	445.5
173.18059	10.2
173.23553	28.1
173.24895	14.2
173.37343	53.5
175.11032	145.7
175.14752	928.0
177.12938	126.0
177.16348	567.8
179.14246	631.8
179.17897	608.6
179.22627	17.1
180.09927	47.0
180.1445	59.2
181.11903	352.3
181.15794	2877.6
181.19447	175.0
181.35214	8.0
182.42145	32.4
183.11723	202.7
183.17177	173.9
184.07306	714.4
185.07619	188.3
185.12698	45.5
185.15457	180.0
185.26709	43.1
185.68112	48.5
186.02281	16.0
186.98215	19.0
188.15401	154.2
189.12492	78.1
189.16161	767.3
189.30573	23.3
190.57335	30.0
191.14175	189.1
191.17947	296.7
191.22385	17.0
191.24309	10.0
193.15715	390.1
193.19109	236.1
194.16147	78.7
195.10489	36.7
195.13852	509.4
195.17226	302.0
195.20828	232.1
195.35269	20.0
196.09706	44.4
197.15314	670.0
197.198	24.2
197.40434	34.1
198.52327	29.7
199.14561	196.1
199.16885	754.5
199.91881	38.0
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201.121	70.0
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203.17998	564.6
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209.11542	116.4
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209.1857	227.8
209.27975	38.3
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215.13737	29.4
215.17796	225.6
217.1586	263.6
217.19461	442.5
218.12907	261.2
218.53773	12.9
218.6024	56.4
218.69995	8.3
219.13249	140.4
219.17628	57.3
219.20959	92.1
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219.85394	47.0
220.16975	20.5
221.15326	381.1
221.19205	105.7
221.22888	310.0
221.39668	10.3
221.56418	36.8
221.93314	26.0
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223.19476	79.2
224.14081	46.9
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227.19844	217.8
229.19415	231.0
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233.19121	92.2
233.22194	225.3
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238.21812	35.0
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240.04395	51.5
240.23395	39.3
242.21957	80.7
243.11116	72.0
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245.22807	881.7
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246.22791	267.0
246.31505	7.0
247.15747	141.1
247.20317	119.6
247.24167	598.2
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249.18237	277.5
249.22073	385.7
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255.26567	45.0
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269.24274	246.4
269.32596	5.0
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271.10162	133.3
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272.09119	61.9
272.58865	21.1
273.18387	65.8
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273.25894	299.0
274.18848	259.1
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274.83334	41.0
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275.26688	219.7
277.2113	180.6
277.24823	152.1
277.28958	34.1
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287.24139	44.1
287.26996	89.8
288.06885	45.3
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289.25464	218.8
289.28412	267.2
290.22165	40.0
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293.35773	6.1
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313.36761	5.0
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341.24915	127.2
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342.21884	175.0
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343.27411	53.5
343.2948	51.2
344.26773	16.1
344.34827	33.1
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361.38385	46.1
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363.28345	15.6
363.32144	447.4
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375.32794	86.1
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383.35678	84.1
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384.30069	39.9
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386.1629	81.2
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462.15808	60.0
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463.38983	38.7
464.55682	19.0
465.14917	78.0
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469.05557	124.6
479.17532	89.4
479.29538	23.1
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479.40244	190.3
480.22012	76.8
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480.41367	14.9
494.63531	41.3
497.17017	95.3
497.21716	46.2
497.27554	90.2
497.35959	8911.6
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498.06784	47.1
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498.19162	27.5
498.2215	34.0
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498.4324	69.0
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499.67664	17.1
500.53848	45.1
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514.34137	56.0
598.51855	13.1
634.43384	38.0
686.33655	35.3
697.35858	30.4
730.81854	144.3
746.29053	63.0
774.32733	21.1
798.85632	16.7
900.39862	14.0
930.50055	19.1
944.45026	9.6
984.14355	18.2
1156.03174	61.6
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IIB
PEPMASS=498.285483
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=34.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 62.975; sirius atomic difference: -3C, -3H, 5N, 2O; buddy atomic difference: 3C, -3H, 1N, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IIB
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IIB
SCANS=2734
ADDUCT=[M+H]+
EXACTMASS=497.27818292
FORMULA=N/A
SPLASH=splash10-0002-0765910000-e931f5b89846b557fe16
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
81.07086	46.0
83.08781	47.0
84.08294	26.0
86.09662	31.0
93.06961	29.0
95.08675	22.0
105.04476	33.0
107.04276	27.0
107.08326	43.0
109.09929	42.0
110.07024	25.0
123.11693	16.0
125.19994	27.0
126.02223	134.0
126.31719	20.0
131.05399	29.0
131.08392	23.0
133.09695	33.0
135.11726	140.0
136.12009	29.0
137.05663	18.0
139.07608	20.0
142.94029	37.0
143.08812	39.0
145.02621	35.0
145.06416	22.0
145.101	28.0
147.1176	46.0
148.00218	21.0
149.09987	78.0
149.13261	26.0
152.1228	21.0
154.09113	22.0
154.12524	27.0
157.10181	37.0
159.08467	17.0
159.11052	26.0
163.14874	40.0
165.08456	43.0
168.02802	15.0
169.09764	48.0
171.11215	21.0
172.0791	22.0
173.12848	27.0
175.11279	19.0
175.14293	34.0
176.10802	18.0
177.12718	60.0
179.06879	54.0
179.15198	24.0
181.08899	25.0
183.12015	34.0
184.02455	24.0
184.06606	42.0
185.07471	34.0
185.12825	31.0
187.10635	21.0
188.10583	27.0
188.17233	16.0
189.11797	30.0
189.16142	37.0
194.05154	23.0
194.16707	20.0
195.13864	60.0
197.12868	21.0
198.53362	16.0
199.37154	12.0
199.42635	21.0
205.02702	13.0
205.11008	26.0
205.15617	23.0
207.14095	15.0
208.06615	35.0
209.12381	21.0
210.13507	18.0
210.15836	29.0
211.1416	29.0
212.00044	27.0
213.15906	48.0
215.12595	20.0
217.1257	32.0
217.15926	14.0
217.20338	22.0
219.17464	25.0
219.2093	18.0
222.16747	25.0
223.16612	29.0
225.16095	23.0
226.18408	24.0
227.12091	35.0
227.17688	13.0
229.14107	18.0
233.11299	21.0
234.11975	26.0
235.32637	13.0
236.14545	17.0
237.17784	17.0
238.13364	32.0
239.05592	18.0
239.17093	48.0
240.09064	19.0
241.14771	25.0
241.17816	16.0
246.11455	23.0
247.16888	18.0
248.252	20.0
248.62415	51.0
253.12216	22.0
254.19905	20.0
256.13806	22.0
259.16193	18.0
260.00488	18.0
261.1879	20.0
263.15985	21.0
265.17963	39.0
267.17239	23.0
271.09012	25.0
273.25385	26.0
275.11786	18.0
277.1908	20.0
277.26474	40.0
278.14972	46.0
281.21954	21.0
283.16611	18.0
283.18948	20.0
285.07907	25.0
287.2774	29.0
288.19495	31.0
289.24936	22.0
290.14163	45.0
290.21469	18.0
293.1879	36.0
295.23999	23.0
297.21759	14.0
297.26413	22.0
299.18454	18.0
302.13672	25.0
303.86768	23.0
304.15356	71.0
304.21951	24.0
308.12955	22.0
308.168	25.0
309.2327	22.0
313.14917	33.0
313.27145	31.0
314.26215	22.0
314.28473	29.0
315.26599	20.0
317.21445	18.0
318.1239	18.0
325.19794	20.0
325.26312	15.0
326.18359	13.0
327.24786	17.0
329.28754	20.0
330.16183	29.0
330.20374	25.0
331.07639	17.0
331.26257	40.0
333.32639	19.0
335.22348	21.0
335.25916	20.0
337.25397	21.0
338.24225	17.0
339.26117	18.0
340.26831	21.0
342.25153	25.0
343.1969	30.0
344.20871	19.0
344.23291	14.0
345.22629	18.0
346.24924	39.0
347.29727	25.0
352.31122	26.0
353.24881	23.0
357.20331	16.0
357.28647	40.0
359.263	18.0
361.27448	91.0
361.42166	11.0
363.151	20.0
363.29697	16.0
369.6969	28.0
370.20432	19.0
370.29498	28.0
371.05087	25.0
371.23801	25.0
371.29037	14.0
371.61963	12.0
372.24664	30.0
373.24594	37.0
374.61203	20.0
375.28995	18.0
377.31137	14.0
379.24298	13.0
379.27545	27.0
392.57013	15.0
395.20898	25.0
396.18713	13.0
404.27347	16.0
407.27551	24.0
409.3277	19.0
411.25012	13.0
413.29855	14.0
414.15961	23.0
416.27048	11.0
417.33054	16.0
419.32697	13.0
423.33881	22.0
429.31769	17.0
431.76135	35.0
440.25745	25.0
441.3168	24.0
442.29025	16.0
445.27951	18.0
452.30215	23.0
454.30066	17.0
455.30258	19.0
456.31049	20.0
457.22742	22.0
458.22226	19.0
459.31927	31.0
459.39343	20.0
460.29813	25.0
461.22867	20.0
462.26694	105.0
463.02609	35.0
463.24637	31.0
463.29611	23.0
464.2691	24.0
464.33582	12.0
465.26968	18.0
474.22153	37.0
475.15933	19.0
475.24768	18.0
475.3273	28.0
477.19678	14.0
477.3157	16.0
477.71585	19.0
477.98697	11.0
478.18491	23.0
478.23453	24.0
478.3085	16.0
478.38644	20.0
480.05408	19.0
480.23251	25.0
480.28372	87.0
480.32941	20.0
481.31033	19.0
482.29147	48.0
482.40765	21.0
485.33798	34.0
486.25952	35.0
490.27054	21.0
493.25098	25.0
494.19501	34.0
495.20422	12.0
495.2377	23.0
495.3291	194.0
496.23526	18.0
496.29184	53.0
496.33646	106.0
496.38654	21.0
497.12949	16.0
497.20047	15.0
497.27737	62.0
497.32538	57.0
497.38309	53.0
497.80676	11.0
498.28998	52.0
498.32742	22.0
498.39709	67.0
499.27686	72.0
499.33957	142.0
499.39041	36.0
499.41919	30.0
499.76123	22.0
500.26657	34.0
500.30203	88.0
500.35928	20.0
501.27875	72.0
501.33112	81.0
502.28397	27.0
502.41348	20.0
503.3696	84.0
514.34949	18.0
516.31476	12.0
528.27063	14.0
554.24548	17.0
609.3703	23.0
619.29791	19.0
630.16882	21.0
631.34619	16.0
747.52783	20.0
878.53778	18.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IIC
PEPMASS=498.365309
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=34.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 63.0548; sirius atomic difference: -1C, 5H, 5N; buddy atomic difference: -1C, 5H, 5N) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IIC
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IIC
SCANS=2735
ADDUCT=[M+H]+
EXACTMASS=497.35800877
FORMULA=N/A
SPLASH=splash10-0005-0534920000-2b315fdd0b46419afd8f
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
86.03952	29.0
89.05072	35.0
103.03754	49.0
103.07668	51.0
104.74795	21.0
119.07458	20.0
121.08669	32.0
125.05849	24.0
125.09534	27.0
127.11281	32.0
128.05772	27.0
131.07115	36.0
133.08968	85.0
137.09814	31.0
147.11287	85.0
159.11862	31.0
161.13301	24.0
163.10695	19.0
175.10179	22.0
177.16251	28.0
179.14113	51.0
184.07945	65.0
185.02287	17.0
189.16248	27.0
191.09244	55.0
205.16711	34.0
209.14474	19.0
211.04161	18.0
223.14133	24.0
223.17084	27.0
233.14735	22.0
235.15793	17.0
238.07977	18.0
243.19897	20.0
244.21394	16.0
250.02698	40.0
254.08165	32.0
271.07071	28.0
277.0025	26.0
279.15323	25.0
295.18127	51.0
297.15094	23.0
297.21167	23.0
298.16058	20.0
299.19983	17.0
302.21622	22.0
305.20554	17.0
315.1507	25.0
321.2731	29.0
323.16666	21.0
329.28766	25.0
337.13855	25.0
337.16376	26.0
337.19443	24.0
338.80792	17.0
339.13623	22.0
340.34015	27.0
341.18381	231.0
342.18872	74.0
347.29449	28.0
378.24133	24.0
416.17438	16.0
423.3327	19.0
427.32745	49.0
433.19431	28.0
434.20111	25.0
437.24783	20.0
437.30832	26.0
439.24216	19.0
441.32962	35.0
445.31366	40.0
446.53983	21.0
447.42346	24.0
449.15997	20.0
461.14005	17.0
480.1524	31.0
481.32733	96.0
482.35211	43.0
485.22385	21.0
488.29642	25.0
490.27765	20.0
494.80951	17.0
495.18045	28.0
495.25653	74.0
495.32007	37.0
495.42554	18.0
496.36026	37.0
497.27124	102.0
497.3266	23.0
497.4599	20.0
498.16684	18.0
498.27899	34.0
498.36664	191.0
499.25262	56.0
499.29794	31.0
499.36847	56.0
500.31403	22.0
500.36807	41.0
501.31891	73.0
502.28943	22.0
502.32065	19.0
503.31796	97.0
503.40021	17.0
503.82089	20.0
515.1709	26.0
537.20776	27.0
665.40869	50.0
735.49847	19.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IID
PEPMASS=498.379021
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 63.0685; sirius atomic difference: 6C, 7H, -1O; buddy atomic difference: 2C, 9H, 1N, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IID
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IID
SCANS=2736
ADDUCT=[M+H]+
EXACTMASS=497.371721007894
FORMULA=N/A
SPLASH=splash10-052b-1924100000-08cdf5a5f3875abec652
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
79.05483	8970.6
81.07052	37097.4
83.0498	2866.3
83.08606	13736.3
85.06522	5371.3
85.10172	4973.8
87.04473	12542.2
91.0546	6388.6
93.07029	20511.6
94.07417	2069.9
95.04936	4168.7
95.08607	49576.3
97.06538	5592.2
97.10169	11007.5
99.04429	2260.6
99.08117	2861.4
101.06007	3422.5
105.07024	14990.7
107.04979	2848.6
107.08592	31908.5
107.09261	3491.2
109.06536	4970.4
109.10149	39378.3
110.10477	3076.3
111.08078	7653.2
111.1171	4942.1
115.0393	2982.9
115.07569	6028.4
117.05495	41181.5
117.07011	3842.9
119.08569	21163.8
120.09013	1976.9
121.06503	5677.8
121.10144	38089.3
123.08042	7818.1
123.1171	27236.3
124.1202	2623.2
125.05965	5268.0
125.09658	4985.5
127.07574	3582.4
127.67848	1943.0
129.09148	3436.1
131.07088	2851.7
131.08549	10613.0
133.10117	23539.3
135.08075	8483.2
135.11693	36061.5
137.05971	2656.8
137.0961	6734.4
137.13248	16665.0
139.07559	4905.7
139.11148	3771.6
141.05463	2838.6
141.09064	4074.7
143.08548	3038.8
145.08603	94300.7
145.10117	16146.9
147.08031	4110.8
147.11696	25047.0
149.09627	9450.6
149.13246	27754.1
151.112	7067.5
151.14827	5476.9
153.00398	2675.0
153.09108	8470.8
153.12758	2923.7
155.08537	2892.6
155.10649	2515.0
157.08623	4263.4
157.1013	7389.2
159.0817	2205.7
159.11659	15429.7
161.09627	9468.4
161.13249	19422.2
163.07405	2867.0
163.09929	2696.0
163.1116	12554.9
163.14801	17222.0
164.15013	2155.2
165.09073	7836.1
165.12772	7544.3
165.16423	3768.8
166.55344	2050.5
167.10718	7433.8
169.08708	2428.6
169.10112	4780.6
171.01401	9472.4
171.10371	2526.7
171.11589	9802.6
172.12029	2396.4
173.13229	15179.0
175.11201	8227.6
175.14842	17698.8
177.09097	3781.1
177.12733	6935.7
177.16322	11471.5
179.10648	7508.6
179.17896	2371.1
181.08534	2204.4
181.12224	6639.0
183.10236	2449.3
183.11618	4405.3
185.13283	9355.8
187.11119	2771.4
187.14793	13853.8
189.1281	8158.7
189.16412	13501.8
191.10678	5256.0
191.14328	4372.2
191.17981	7762.0
193.12241	7015.0
193.15915	3983.0
195.13884	7395.2
197.13316	5833.3
199.11221	3938.3
199.14807	9179.2
201.12714	5233.4
201.16399	11390.0
203.12567	2222.2
203.14276	7411.2
203.17937	8796.9
207.1368	9869.6
207.17445	2163.9
209.13483	2850.3
209.15353	5191.3
211.14911	5187.3
213.12712	4225.2
213.16438	4035.6
215.14282	8245.2
215.18047	7206.2
217.15846	19420.4
217.19493	8598.4
219.13799	2925.0
219.17459	7133.6
221.1534	11032.6
223.14948	4516.3
223.16922	4568.2
225.16428	5989.2
227.1436	2845.1
227.17934	4497.1
229.1586	4964.9
229.19539	3060.3
231.13739	3637.5
231.17589	4780.5
231.20941	2102.1
233.15326	4553.5
233.18983	4053.3
235.16983	6058.5
239.18123	2729.9
241.19576	3270.7
243.13911	2213.9
243.17474	2927.8
245.15359	4756.3
245.19083	2971.2
245.228	2686.5
247.16924	8033.8
249.18401	4617.7
255.21056	3694.2
257.18805	3897.1
259.20737	2746.2
261.18567	6304.0
263.20181	2899.8
271.17001	3893.9
271.20605	3031.0
273.186	3112.5
275.20117	2428.9
293.19086	2503.3
297.18503	3114.5
297.2561	4032.7
299.14835	7054.2
307.24152	4078.0
311.27429	8200.5
313.25479	3239.2
315.26746	2646.1
321.21869	2516.4
321.25787	7325.7
323.23676	4708.6
325.25262	5353.6
329.28287	14487.3
339.23007	3227.8
339.26788	22277.8
341.24799	5955.5
343.26694	3203.9
345.27856	2929.1
347.2951	7397.4
349.25391	9206.0
355.26266	3074.1
357.27872	80848.6
361.30905	13074.3
367.26276	28551.3
371.29459	33486.4
373.27017	10953.6
373.31384	5104.5
375.28937	6798.9
381.27698	11349.5
385.27405	32736.0
389.30505	78924.0
399.28799	50774.3
405.29648	7029.3
405.34387	15429.0
407.31357	3916.6
417.29968	55239.4
421.33032	21629.1
431.31241	42288.2
435.31476	6324.2
449.20831	2560.2
449.31744	17077.2
456.39221	2794.4
463.32205	2732.8
467.33749	15521.2
481.33493	6528.8
498.32056	10806.1
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IIE
PEPMASS=498.393046
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=34.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 63.0825; buddy atomic difference: 6C, 9H, 1N, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IIE
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IIE
SCANS=2737
ADDUCT=[M+H]+
EXACTMASS=497.38574608
FORMULA=N/A
SPLASH=splash10-0a4i-0742910000-411e848147ea2c642157
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
81.06927	21.0
82.05376	18.0
95.08476	58.0
109.06632	19.0
109.09726	50.0
110.09656	22.0
111.08013	16.0
112.0331	26.0
115.24896	35.0
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571.22015	13.0
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632.51447	17.0
797.49658	11.0
END IONS

BEGIN IONS
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PEPMASS=498.9
CHARGE=1
MSLEVEL=2
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COLLISION_ENERGY=23.33
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 63.5895; sirius atomic difference: -12C, -19H, 3Br, 1Cl, 1F, -4O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
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INCHI=N/A
INCHIAUX=N/A
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USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IIF
SCANS=2738
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MS2_EXPLAINED_INTENSITY=N/A
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481.4415	284552.6
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500.44165	4018.1
END IONS

BEGIN IONS
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CHARGE=1
MSLEVEL=2
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COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IIG
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IIG
SCANS=2739
ADDUCT=[M+H]+
EXACTMASS=498.3527
FORMULA=N/A
SPLASH=splash10-000t-4931100000-c19c30651baefa7f5b5e
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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277.18527	2763.1
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283.20447	3397.3
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371.25803	3636.4
373.27844	2870.6
381.31693	3588.1
385.34348	14844.6
386.34952	3502.5
389.26901	5292.2
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427.32217	56447.5
428.32581	10314.1
444.32208	9929.6
445.33347	78722.4
446.33615	10595.6
447.34915	45394.7
448.35168	11629.0
457.23239	3278.8
463.34494	77425.6
464.35147	7971.0
481.36008	29490.5
498.39459	33103.5
499.34091	330966.4
500.05545	11623.3
500.37186	35910.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IIH
PEPMASS=499.377394
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=34.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 64.0669; sirius atomic difference: 6C, 8H, -1O; buddy atomic difference: 6C, 8H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IIH
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IIH
SCANS=2740
ADDUCT=[M+H]+
EXACTMASS=498.3700944
FORMULA=N/A
SPLASH=splash10-0f72-0864920000-6982cf280f23ded2a664
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009III
PEPMASS=499.3792
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=34.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 64.0687; sirius atomic difference: 6C, 8H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009III
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009III
SCANS=2741
ADDUCT=[M+H]+
EXACTMASS=498.37189969
FORMULA=N/A
SPLASH=splash10-000b-0653920000-0a003dae0955705fb8c5
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IIJ
PEPMASS=500.276506
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 64.966; sirius atomic difference: -1C, 1N, 2O, 1P; buddy atomic difference: 1C, -5H, 3N, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IIJ
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IIJ
SCANS=2742
ADDUCT=[M+H]+
EXACTMASS=499.26920602
FORMULA=N/A
SPLASH=splash10-0udi-0866960000-30153f0ed756d928df71
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
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PEPMASS=501.350753
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
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FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
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USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IIN
SCANS=2746
ADDUCT=[M+H]+
EXACTMASS=500.34345335
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SPLASH=splash10-0udi-0122960000-933637d84b36be46e53c
MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IIO
PEPMASS=501.352332
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 66.0418; sirius atomic difference: 6H, 2N, 2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IIO
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IIO
SCANS=2747
ADDUCT=[M+H]+
EXACTMASS=500.34503212
FORMULA=N/A
SPLASH=splash10-0udi-0898760000-d31812c4ca26e2c62106
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IIP
PEPMASS=501.352834
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 66.0423; sirius atomic difference: 6H, 2N, 2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IIP
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IIP
SCANS=2748
ADDUCT=[M+H]+
EXACTMASS=500.34553407
FORMULA=N/A
SPLASH=splash10-0udi-0697860000-6ea6119ec5ce6c115df9
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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1352.3125	152.0
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IIQ
PEPMASS=501.354056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 66.0436; sirius atomic difference: 3C, 8H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IIQ
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IIQ
SCANS=2749
ADDUCT=[M+H]+
EXACTMASS=500.34675581
FORMULA=N/A
SPLASH=splash10-0udi-0686960000-8232ad564d0c0797f8ba
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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887.2749	132.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IIR
PEPMASS=501.356673
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 66.0462; sirius atomic difference: -4C, -2H, 6B, 2N, 1Si; buddy atomic difference: 5C, 6H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IIR
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IIR
SCANS=2750
ADDUCT=[M+H]+
EXACTMASS=500.3493727
FORMULA=N/A
SPLASH=splash10-0udi-0222590000-dad1cdb139c754d212ba
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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131.06772	31.0
135.10008	27.0
140.08719	26.0
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155.18086	17.0
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199.16789	26.0
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613.34906	26.0
657.37219	40.0
658.41931	29.0
737.5108	19.0
742.37817	33.0
742.94305	20.0
743.46191	27.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IIS
PEPMASS=501.374207
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 66.0637) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IIS
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IIS
SCANS=2751
ADDUCT=[M+H]+
EXACTMASS=500.366906542969
FORMULA=N/A
SPLASH=splash10-0uyj-5952110000-841028998e8f34cc5982
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Orbitrap Fusion Lumos
IONIZATION=ESI
CHROMATOGRAPHY=LC
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361.30862	63016.0
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373.31042	24379.8
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379.29831	12735.6
383.29269	39816.3
387.327	21586.1
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391.28516	36256.5
397.31052	32857.8
401.3403	33989.3
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405.29819	37015.4
407.3168	18945.9
411.32401	19272.1
415.0365	28354.4
419.31213	20209.8
433.32755	14000.5
439.3945	13898.4
443.38742	98023.9
449.37634	62271.6
457.40277	118772.0
461.26013	13928.0
467.31027	19835.9
467.38681	377477.4
485.39752	267557.2
503.2645	27453.7
503.40045	1025947.1
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IIT
PEPMASS=501.394436
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 66.0839; sirius atomic difference: -4C, 6H, 1B, 7N) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IIT
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IIT
SCANS=2752
ADDUCT=[M+H]+
EXACTMASS=500.38713614
FORMULA=N/A
SPLASH=splash10-0udi-0436790000-7b0acfd7adbb896c83b0
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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121.27274	29.0
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179.26881	22.0
185.00316	19.0
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237.22475	18.0
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256.10516	30.0
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383.32333	22.0
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416.31363	18.0
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421.21072	19.0
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429.36014	29.0
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436.37247	28.0
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441.39639	39.0
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453.25204	32.0
455.30557	20.0
455.81439	17.0
457.33008	19.0
464.3736	31.0
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481.37512	28.0
483.31522	22.0
483.38617	56.0
484.39551	23.0
487.1608	30.0
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498.32004	31.0
499.2995	18.0
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500.36523	24.0
501.27109	23.0
501.3873	330.0
502.31808	63.0
502.34787	56.0
502.40164	84.0
503.33392	158.0
503.42734	68.0
505.16882	22.0
505.34314	132.0
505.41422	26.0
506.35364	23.0
529.27222	40.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IIU
PEPMASS=502.292354
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 66.9819; sirius atomic difference: -3C, 4H, 1N, 2O, 1P) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IIU
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IIU
SCANS=2753
ADDUCT=[M+H]+
EXACTMASS=501.28505351
FORMULA=N/A
SPLASH=splash10-0w29-1469680000-c4c31bf140ab59d30cba
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
83.08441	27.0
84.08773	24.0
85.09554	27.0
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109.10088	21.0
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121.10029	56.0
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124.121	30.0
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128.06894	25.0
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136.93118	23.0
137.13556	47.0
141.07352	33.0
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159.09636	22.0
160.04268	29.0
161.04526	20.0
161.09286	22.0
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176.08325	26.0
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180.1449	23.0
183.11597	18.0
185.07535	23.0
187.14549	25.0
191.03255	24.0
191.18007	19.0
194.1098	13.0
194.15968	18.0
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198.05406	69.0
199.14862	15.0
201.05933	17.0
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201.11525	11.0
203.1832	24.0
206.04689	20.0
206.1266	30.0
207.11293	28.0
209.11073	20.0
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216.05832	17.0
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222.0753	23.0
225.94618	16.0
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236.00569	15.0
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248.18001	34.0
250.17609	21.0
252.08925	23.0
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255.0648	15.0
263.16327	24.0
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266.19516	24.0
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486.31503	11.0
488.71295	19.0
491.76187	18.0
498.79361	12.0
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500.38354	31.0
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501.31522	75.0
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501.40576	27.0
501.98694	25.0
502.14084	20.0
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502.44104	19.0
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503.29745	115.0
503.33618	82.0
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504.29681	76.0
504.33414	40.0
505.08914	14.0
505.24026	46.0
505.3006	31.0
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506.32449	56.0
506.71805	19.0
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507.40134	21.0
513.22278	29.0
518.25537	22.0
519.22943	21.0
538.23688	23.0
549.25903	18.0
590.00739	40.0
594.55487	26.0
604.25543	13.0
628.28943	39.0
657.41522	20.0
667.44751	22.0
690.28821	14.0
712.35303	21.0
833.2395	17.0
880.47162	16.0
963.55701	18.0
964.50427	28.0
977.44183	13.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IIV
PEPMASS=502.292814
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 66.9823; sirius atomic difference: -3C, 4H, 1N, 2O, 1P) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IIV
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IIV
SCANS=2754
ADDUCT=[M+H]+
EXACTMASS=501.28551402
FORMULA=N/A
SPLASH=splash10-0udi-0736790000-4d32d33f02db224bc83e
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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81.0647	46.0
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91.05494	24.0
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113.09451	24.0
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120.08002	22.0
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124.99905	58.0
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FORMULA=N/A
SPLASH=splash10-05gj-2910000000-8784125f4a016a9297b9
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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87.08102	3652.2
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91.05466	26601.9
93.07033	79263.4
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96.08941	8661.4
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99.04443	67511.4
99.0809	65560.2
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101.09663	2966.7
103.03912	5521.8
105.07021	35531.7
107.04969	5423.8
107.0705	2937.7
107.08588	132636.1
107.09319	6117.2
109.06511	101465.2
109.0956	5308.1
109.10149	319482.1
110.10481	13688.1
111.04441	32381.7
111.07283	3790.0
111.08076	95785.4
111.1171	61655.1
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113.05999	97888.0
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263.16571	3520.7
263.20029	8400.3
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265.18143	7191.6
265.21683	11386.6
267.19586	4425.4
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273.22418	4344.7
275.20239	3023.3
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277.21655	9109.6
277.2515	3792.8
279.15805	2917.7
279.19745	5700.9
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283.1925	3650.5
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289.25134	4256.0
291.23151	71363.8
291.2641	5820.0
293.24905	7930.9
295.19141	3300.5
295.22699	3740.5
305.21249	5305.7
305.24762	6637.4
305.28113	4316.6
307.23022	2895.7
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311.22433	3733.7
317.24792	5809.8
319.26315	6353.7
321.20526	3739.0
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323.25833	6116.8
329.28391	7809.0
331.26291	4866.5
333.24216	6224.9
333.27869	4981.7
335.25824	15572.7
335.29446	5422.2
339.2674	4462.6
343.22614	4692.0
347.25714	5120.2
347.29416	16737.2
349.27512	3701.2
349.31171	4269.0
357.2428	3302.0
357.27963	25570.1
359.2066	65528.2
361.23602	3888.8
361.31171	7546.8
365.30591	5915.4
367.26166	4725.3
371.29401	8109.0
375.29004	34133.9
379.32309	3831.8
385.27292	18459.0
389.30145	22020.5
393.25781	4115.3
393.30002	10135.7
399.28506	5020.9
403.28693	12253.0
403.35727	14244.0
407.31375	21457.8
413.34213	4620.9
417.2916	15501.6
417.34305	6792.6
421.29489	3720.5
421.36295	11940.2
425.32965	4594.6
426.3089	4161.2
431.35785	13371.7
435.30887	24255.7
447.34702	9885.4
449.3197	4817.5
449.36853	5319.2
453.32111	9200.7
467.33725	11687.8
471.29611	3828.5
485.28629	2785.3
485.34763	41397.4
502.3204	63323.7
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IIZ
PEPMASS=502.419952
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=20.242
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 67.1095; sirius atomic difference: 6C, 13H, 1N, -2O; buddy atomic difference: 1C, 13H, 3N); potential ISF/adduct/isotope [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IIZ
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IIZ
SCANS=2758
ADDUCT=[M+H]+
EXACTMASS=501.41265239
FORMULA=N/A
SPLASH=splash10-004u-1942400000-70a39bb2ecef1ff19a14
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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70.13783	172.0
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71.08921	524.0
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74.01195	296.0
74.39377	100.0
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74.7869	76.0
74.98298	180.0
75.36558	168.0
75.60217	244.0
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76.01233	316.0
76.67751	288.0
77.11675	308.0
77.41028	240.0
77.5555	248.0
77.73415	280.0
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79.06184	656.0
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91.26077	188.0
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IJ0
PEPMASS=502.420044
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=20.242
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 67.1095; sirius atomic difference: 2C, 13H, 1N, 1O; buddy atomic difference: 1C, 13H, 3N) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IJ0
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IJ0
SCANS=2759
ADDUCT=[M+H]+
EXACTMASS=501.41274395
FORMULA=N/A
SPLASH=splash10-004u-1942300000-178b926465c53450fbd4
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IJ1
PEPMASS=502.420105
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=20.242
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 67.1096; sirius atomic difference: 6C, 13H, 1N, -2O; buddy atomic difference: 1C, 13H, 3N); potential ISF/adduct/isotope [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IJ1
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IJ1
SCANS=2760
ADDUCT=[M+H]+
EXACTMASS=501.41280498
FORMULA=N/A
SPLASH=splash10-0040-1953800000-bbdff75a31c4e5bc5003
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IJ2
PEPMASS=502.420929
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=20.2421
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 67.1104; sirius atomic difference: 6C, 13H, 1N, -2O); potential ISF/adduct/isotope [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IJ2
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IJ2
SCANS=2761
ADDUCT=[M+H]+
EXACTMASS=501.41362896
FORMULA=N/A
SPLASH=splash10-004u-1942300000-10326a06ad1dbd507a87
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IJ3
PEPMASS=502.424927
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=20.2425
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 67.1144; sirius atomic difference: 6C, 13H, 1N, -2O; buddy atomic difference: 6C, 13H, 1N, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IJ3
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IJ3
SCANS=2762
ADDUCT=[M+H]+
EXACTMASS=501.41762676
FORMULA=N/A
SPLASH=splash10-002u-0952400000-bd24a22f48675ffe24e7
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IJ4
PEPMASS=502.425293
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=20.2425
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 67.1148; sirius atomic difference: 6C, 13H, 1N, -2O; buddy atomic difference: 6C, 13H, 1N, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IJ4
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IJ4
SCANS=2763
ADDUCT=[M+H]+
EXACTMASS=501.41799297
FORMULA=N/A
SPLASH=splash10-004u-1942300000-3b18466ee57f7824238f
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
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PEPMASS=502.425415
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=20.2425
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 67.1149; sirius atomic difference: 6C, 13H, 1N, -2O; buddy atomic difference: 6C, 13H, 1N, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IJ5
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IJ5
SCANS=2764
ADDUCT=[M+H]+
EXACTMASS=501.41811504
FORMULA=N/A
SPLASH=splash10-004u-1942400000-b7acd7138b775a8d9739
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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370.3129	152.0
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377.22269	216.0
381.03128	84.0
381.40387	120.0
383.34421	632.0
383.92365	136.0
384.3522	164.0
385.0813	224.0
385.31775	340.0
387.45276	128.0
389.30225	316.0
393.97128	236.0
397.34009	228.0
397.39954	172.0
399.20859	120.0
405.35245	228.0
406.991	116.0
407.371	2076.0
408.4028	440.0
409.37689	384.0
410.03241	124.0
410.37866	168.0
410.84189	112.0
422.8139	308.0
423.35828	1168.0
423.39862	204.0
424.35843	260.0
424.38904	200.0
424.46686	204.0
425.37643	14580.0
425.43759	484.0
426.37952	4124.0
427.09198	184.0
427.3876	524.0
429.50272	76.0
441.05261	144.0
441.29529	6280.0
441.37442	616.0
441.41412	412.0
442.30115	1956.0
442.36859	224.0
443.20938	168.0
443.29147	260.0
443.34518	192.0
443.39352	276.0
443.741	120.0
444.98972	168.0
445.10297	164.0
447.48401	204.0
454.82642	136.0
462.23282	164.0
465.46515	92.0
465.56805	112.0
466.20737	84.0
466.29321	100.0
467.38812	3560.0
468.4075	244.0
469.39218	428.0
483.27151	132.0
483.36182	412.0
483.4201	148.0
484.38211	176.0
485.3013	184.0
485.39261	5956.0
486.40198	1256.0
486.51508	84.0
487.38687	308.0
496.88663	176.0
500.25995	204.0
500.37491	528.0
500.46448	260.0
501.29642	228.0
501.33902	624.0
501.38477	444.0
501.4433	132.0
502.20923	272.0
502.26993	340.0
502.34619	412.0
502.41632	992.0
503.2254	160.0
503.34247	680.0
503.36224	756.0
503.37936	576.0
504.25601	184.0
504.34497	468.0
504.44351	132.0
505.38159	932.0
505.43961	136.0
507.38605	532.0
518.57336	176.0
521.36108	152.0
564.37024	132.0
629.42365	140.0
660.81537	80.0
824.77283	84.0
900.59637	92.0
996.65625	112.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IJ6
PEPMASS=503.260284
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 67.9498) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IJ6
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IJ6
SCANS=2765
ADDUCT=[M+H]+
EXACTMASS=502.252984423828
FORMULA=N/A
SPLASH=splash10-0076-0022911000-84870146e6d52eac41cf
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
142.31564	13.5
143.30841	20.9
144.07841	32.4
145.13007	31.3
147.22107	37.5
148.13567	26.3
150.07962	6.4
151.16132	41.1
152.3102	39.1
153.13843	27.3
154.16995	6.9
155.08414	30.1
156.12166	24.3
157.08411	282.6
158.20554	822.3
159.18021	66.7
160.24072	8.0
161.1153	30.1
162.07664	5.0
163.12054	5.9
164.1492	19.5
165.1469	100.9
166.19684	15.9
167.12303	77.0
168.07803	110.1
169.14705	167.7
170.19525	45.2
171.18623	110.2
172.21577	65.1
173.18361	45.5
174.18851	21.4
175.11067	1747.5
176.16277	108.7
177.1521	39.7
178.32419	3.6
179.22076	16.8
180.41556	31.1
181.20966	34.6
182.20903	55.9
183.17157	67.2
184.14514	115.3
185.15477	111.9
186.19458	262.9
187.2097	158.6
188.14906	26.6
189.15674	99.4
190.27208	145.7
191.22337	43.9
192.3033	16.9
193.27728	32.3
194.21075	70.1
195.20023	106.3
196.27534	74.5
197.26678	137.0
198.23074	226.8
199.20193	136.8
200.24023	64.8
201.23897	102.6
202.21944	131.0
203.22479	62.6
204.15152	124.9
205.16289	53.1
206.14594	23.0
207.20984	44.1
208.19908	34.7
209.37616	98.1
210.23465	115.0
211.20837	57.3
212.19547	176.5
213.24643	236.5
214.14107	364.3
215.16379	241.3
216.1767	209.3
217.18889	183.3
218.1955	202.3
219.23633	80.5
220.255	50.2
221.19434	33.8
222.4653	61.6
223.23792	11.3
224.25177	80.1
226.06564	829.3
227.20398	338.4
228.24741	161.2
229.21027	156.7
230.16187	201.2
231.14851	127.6
232.24948	164.2
233.13901	770.1
234.23569	199.8
235.33301	22.7
236.27521	49.9
237.16933	95.6
238.23035	185.4
239.17755	82.7
240.16919	314.7
241.21494	91.9
242.22453	551.5
243.1788	247.6
244.2581	293.5
245.20854	890.2
246.26987	161.1
247.22165	79.2
248.22942	58.7
249.28241	75.6
250.22876	73.6
251.22928	40.3
252.2916	68.6
253.23624	60.5
254.13898	424.2
255.16931	509.7
256.1665	180.5
257.26019	290.7
258.22351	143.0
259.37054	207.2
260.16946	683.9
261.2305	872.8
262.2356	308.0
263.40082	122.1
264.1814	130.1
265.14221	135.5
266.14896	46.3
267.12421	106.5
268.17456	403.3
269.23041	149.9
270.25998	55.3
272.17947	10832.0
273.2113	2184.2
274.22409	2938.9
275.21838	878.6
276.19724	83.5
277.24988	136.0
278.29514	129.6
279.26245	67.9
280.2612	125.7
281.2619	95.1
282.24454	206.1
283.21573	228.8
284.18661	179.7
285.2056	248.5
286.23468	328.6
287.27295	121.9
288.30164	149.6
289.24982	321.7
290.31268	163.1
291.25256	106.6
292.2457	191.8
293.24872	166.3
294.03656	164.3
295.16528	162.4
296.21359	83.1
297.06598	86.6
298.18195	139.5
299.3649	180.8
300.32956	264.8
301.33008	300.1
302.36722	208.6
303.24411	819.5
304.15582	221.9
305.41943	140.4
306.29977	125.5
307.3775	88.9
308.20288	70.5
309.18866	139.0
310.31088	221.1
311.21234	356.5
312.16452	161.1
313.33282	254.9
314.2767	254.4
315.32736	323.0
316.43378	118.9
317.30957	291.0
318.24954	230.9
319.25302	110.3
320.29477	115.0
321.35776	206.8
322.37213	203.2
323.3331	263.8
324.32666	113.4
325.29932	130.1
326.23633	156.3
327.20065	86.5
328.20319	516.1
329.27908	420.0
330.33615	392.9
331.26498	908.0
332.24524	444.4
333.2684	390.9
334.23676	137.5
335.43375	126.0
336.29654	50.2
337.25214	135.6
338.22479	300.6
339.29099	446.1
340.34003	139.9
341.24005	336.6
342.41702	179.3
343.31287	168.9
344.21527	217.9
345.29703	222.3
346.37827	266.9
347.29123	350.0
348.28323	82.2
349.63577	89.5
350.4949	123.8
351.34085	150.3
352.2691	110.6
353.31851	91.6
354.26028	255.6
355.51648	583.7
356.25195	551.6
357.2569	330.5
359.13937	2650.8
360.2832	576.6
361.27545	302.2
362.3244	160.9
363.24921	150.8
364.36093	4596.3
365.32703	353.4
366.51794	191.3
367.40445	115.6
368.29773	304.3
369.30939	134.8
370.42102	341.2
371.31894	608.8
372.30374	387.0
373.30594	1209.0
374.37457	344.8
375.50873	380.5
376.36246	284.7
377.53912	195.6
378.36136	357.9
379.62289	204.7
380.59045	211.8
381.29803	376.6
382.29181	359.6
383.26663	211.8
384.48233	222.1
385.30634	205.0
386.12747	287.1
387.18311	404.5
388.20383	401.1
389.23837	1292.2
390.2594	2312.8
391.24664	371.7
392.49454	334.8
393.29663	117.2
394.18225	211.1
394.97623	225.2
396.03421	347.6
397.33615	291.0
398.34381	371.7
399.47815	238.9
400.38177	386.2
401.20935	286.9
402.14789	319.7
403.17569	311.3
404.1503	549.4
404.98618	260.2
405.75861	197.7
406.60657	278.9
407.37097	176.5
408.55267	325.4
409.35492	263.5
410.3923	355.0
411.29697	427.4
412.14572	399.7
413.10007	1126.5
413.9147	682.7
415.19211	526.1
416.24582	371.7
417.05148	510.8
418.24716	806.5
419.25006	212.2
420.41458	416.9
421.90741	14266.1
422.96268	484.8
424.24445	654.5
425.37393	424.3
426.4223	392.4
427.35001	399.5
428.43387	408.1
429.40048	504.4
430.26129	346.4
431.3782	783.1
432.4455	598.8
433.36823	263.3
434.39505	358.3
435.57495	350.6
436.61017	374.1
437.46133	366.5
438.4715	821.0
439.40622	999.5
440.29178	725.4
441.26602	609.7
442.33154	647.6
443.34979	785.5
444.36246	742.0
445.48233	489.5
446.45654	904.3
447.55444	492.2
448.46625	508.8
449.58902	439.1
450.5148	485.9
451.33865	325.0
452.28915	810.8
453.51511	873.1
454.4603	455.9
455.21896	392.4
456.37967	1092.8
457.49811	1073.3
458.38351	855.8
459.40695	1230.3
460.64893	1069.3
461.34744	3831.3
462.42377	1157.7
463.38116	565.0
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466.12628	739.4
467.16528	1712.3
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471.08493	1264.2
472.13992	1093.6
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476.87662	441.6
477.65787	289.6
478.48694	680.5
479.44492	1921.2
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481.66931	1481.9
482.49527	729.8
483.36166	989.8
484.41174	7669.8
485.33945	13477.5
486.32739	5802.4
487.46124	2127.4
488.55557	2335.3
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491.54495	3870.7
493.16403	7575.7
494.0188	14531.0
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496.22638	2657.8
497.12015	639.4
498.11252	40.3
499.38361	4.8
500.60507	13.3
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503.51294	131.4
504.58792	55.0
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509.31433	70.0
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511.44202	29.6
512.43262	48.6
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514.40601	53.8
515.25726	103.7
516.48315	194.6
517.46521	701.1
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520.43634	114.4
521.27869	86.0
522.64429	167.1
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524.45758	61.0
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526.49194	110.1
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530.30597	71.1
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539.05725	126.0
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544.59424	186.3
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550.33282	76.0
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552.47272	83.6
553.42834	97.9
554.508	99.3
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556.96167	237.5
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559.71625	217.2
560.3996	978.5
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563.177	280.0
564.10999	93.1
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567.35492	113.7
568.39587	316.1
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571.03162	158.6
572.07098	194.0
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575.35962	215.3
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580.44641	126.5
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585.54498	105.6
586.61707	179.5
587.44775	265.9
588.42419	321.4
589.51807	124.2
590.50806	151.3
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593.61267	176.5
594.43188	128.0
595.37952	165.5
596.34399	87.9
597.30743	135.1
598.25763	42.1
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600.65271	244.8
601.60773	359.0
602.55896	316.2
603.38928	229.7
604.46356	229.3
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607.46619	287.9
608.48077	120.9
609.2395	58.2
610.44476	180.3
611.43091	126.2
612.34021	39.1
613.29504	152.6
614.39349	148.7
616.16803	652.6
617.36511	6737.9
618.37122	1731.5
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620.16394	181.8
621.37177	79.3
622.48431	118.3
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624.62207	71.4
625.65991	115.1
626.46704	160.5
627.42456	116.5
628.25055	141.2
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630.28589	117.6
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633.48297	143.1
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635.6864	128.3
636.46472	61.6
637.48926	93.8
638.50739	210.7
639.66406	193.4
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642.71893	105.9
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645.34106	4869.0
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647.41754	859.4
648.40826	193.0
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651.45099	124.7
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654.23151	32.7
655.30005	233.9
656.69745	55.0
657.43713	81.3
658.55841	50.1
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660.59882	45.9
661.49207	83.5
662.52502	73.8
663.59155	149.3
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665.70355	66.5
666.4696	41.3
667.77649	206.0
668.63538	92.7
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673.41193	83.6
674.48657	169.0
675.34369	50.4
676.323	99.6
677.26514	85.2
678.58606	25.3
679.20703	86.3
680.31641	82.9
681.31635	183.5
682.47632	120.7
683.69281	89.7
684.45502	85.2
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686.35333	140.3
687.05353	69.4
688.31787	124.5
689.3241	66.8
690.54639	104.3
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699.47052	94.0
700.53101	61.6
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716.62836	51.7
717.60388	138.1
718.40057	45.5
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720.62115	66.4
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722.53693	37.3
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725.45465	55.0
726.44324	32.7
727.51678	206.0
728.38281	932.3
729.49274	330.3
730.50629	37.2
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732.53851	53.9
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735.50928	25.3
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740.47736	17.9
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744.43457	266.0
745.44489	3767.3
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749.61151	10.3
750.43604	26.6
751.42163	26.2
752.39893	14.4
753.55212	90.4
755.34357	171.2
756.43085	91.3
757.44263	38.0
758.52954	91.9
759.35754	68.7
760.36621	138.2
761.47137	30.1
762.4057	312.9
763.60065	86.3
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765.4942	57.9
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768.62659	7.5
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770.52924	45.6
771.44775	41.9
772.46344	87.6
773.51422	121.8
774.49438	100.6
775.50018	42.5
776.47009	31.6
777.43982	100.8
778.49908	84.2
779.40277	16.5
780.4707	39.5
782.80658	91.3
783.42627	19.0
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785.50555	83.2
786.62714	33.8
787.4986	5.2
788.32574	2.1
789.47009	12.4
790.61591	24.5
791.50751	57.3
792.4682	80.1
793.466	46.9
794.59113	35.9
795.48395	20.6
796.41089	26.3
797.76215	58.0
798.61993	28.9
799.56946	5.8
800.43402	111.8
801.4906	62.6
802.57068	81.7
803.5141	118.6
804.38385	39.3
805.57623	56.7
806.61169	53.6
807.5647	107.1
808.57214	107.5
809.67792	42.8
810.54773	5.5
812.56055	19.6
813.46735	56.7
814.62463	157.2
815.5235	176.8
816.56934	185.9
817.48834	150.4
818.53857	49.5
819.63788	88.4
820.59906	38.1
821.47089	46.8
822.73529	47.9
823.54211	58.3
825.49255	42.2
826.55371	39.6
829.43854	85.9
830.43176	63.2
831.48969	196.1
832.47894	103.3
833.53601	55.2
834.53949	45.3
835.46674	47.5
836.67419	69.3
837.44238	11.3
838.35919	37.3
839.55469	53.4
840.53998	16.3
841.47272	16.7
842.51843	375.6
843.49744	139.0
845.18646	43.9
846.23572	65.6
847.59747	60.4
848.53577	137.4
849.55676	170.3
850.59448	67.5
851.62451	84.7
852.63428	90.6
853.38263	41.8
854.53339	36.9
855.42993	8.5
856.64172	7.9
857.47131	136.2
858.6629	130.2
859.62195	156.9
860.43097	23.9
861.58398	35.7
862.70508	48.7
864.38361	22.8
865.53448	10.3
866.68604	6.5
867.62012	15.6
868.49976	6.0
869.69733	5.0
870.35748	11.9
871.61139	42.1
872.84448	4.7
873.45734	6.2
874.60535	36.6
875.5249	72.5
876.62238	100.3
877.56158	77.0
878.43866	38.8
879.69604	5.7
882.77722	5.1
884.53754	16.8
885.55249	14.8
886.53857	11.9
889.49139	15.4
890.65479	9.8
891.53235	6.0
893.73987	57.5
896.56165	9.4
899.68127	33.5
901.48413	9.1
902.53204	7.6
903.59668	27.3
904.52625	19.0
905.52173	20.7
906.64813	15.0
907.62347	3.3
908.58972	3.5
909.38684	14.3
912.15436	24.9
915.4328	33.9
916.68909	3.3
918.52484	154.8
919.47693	7.1
921.65076	35.9
923.48859	7.3
925.43042	43.6
927.62299	13.9
929.68555	15.1
930.63336	4.0
931.67706	15.8
932.54803	14.7
935.40247	3.0
936.56177	21.8
937.966	6.2
944.68622	4.6
947.52698	7.3
953.33228	6.9
955.47943	3.2
959.5462	13.4
960.7785	7.2
961.95441	7.1
962.61835	16.3
963.48987	23.9
966.28583	7.2
970.85938	24.5
971.69312	11.3
981.85236	13.8
983.01123	40.8
983.88025	24.7
985.58643	36.8
989.52881	14.1
1006.02625	13.5
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IJ7
PEPMASS=503.321472
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 68.011) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IJ7
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IJ7
SCANS=2766
ADDUCT=[M+H]+
EXACTMASS=502.314172167969
FORMULA=N/A
SPLASH=splash10-000f-0012911110-599e55918c0ee9b9b5e0
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
143.13184	7.5
146.00517	5.5
147.11893	73.4
149.11581	13.5
152.14888	6.7
155.13667	33.3
156.05356	37.3
157.12471	40.8
158.15581	61.7
159.12863	19.4
160.12534	19.5
162.06866	13.8
163.17886	2.6
164.21584	17.5
165.17169	20.5
166.34961	13.6
167.28389	3.4
168.24617	14.3
169.19698	5.3
170.17934	33.4
171.10532	10.1
172.06473	28.0
173.07205	42.5
174.26422	32.8
175.11769	287.4
176.20602	116.2
177.13446	6.2
178.19022	46.3
179.28113	20.4
181.14474	21.2
182.12859	4.4
183.24695	14.5
185.23074	270.6
186.15097	65.3
187.20749	114.9
188.08475	38.1
190.12856	71.6
191.06494	13.4
193.32149	9.6
194.18988	7.3
195.20242	25.5
196.12166	51.8
197.2113	61.2
198.09537	4.4
199.22301	67.2
200.21428	90.1
202.17969	7.8
203.07913	24.9
204.22318	49.7
205.207	64.4
206.12421	38.3
207.35255	18.8
208.03784	28.4
209.09888	61.0
210.20834	59.6
211.42262	80.7
212.1189	81.0
213.25952	124.0
214.27538	55.6
215.21292	25.6
216.1167	15.1
217.27417	66.7
218.31735	36.2
219.18124	133.0
220.13373	11.4
221.18771	70.3
222.3051	70.1
223.26041	145.2
224.19191	73.2
225.09335	96.7
226.10626	131.7
227.12694	41.9
228.29427	103.3
229.27808	131.4
230.17821	643.7
231.21503	76.5
232.18985	38.0
233.28812	97.4
234.33006	48.3
235.18196	50.2
237.15785	54.8
238.16605	31.2
239.17587	74.6
240.13531	109.9
241.24301	32.5
242.21268	78.0
243.28899	95.8
244.13733	223.0
245.17795	112.4
246.3226	55.6
247.1846	76.7
248.28362	36.7
249.21886	25.6
250.31326	51.9
251.24557	332.2
252.13187	67.0
253.16208	36.3
254.0282	32.8
255.22815	105.1
256.20895	48.9
257.17926	154.2
258.32327	267.4
259.36765	49.5
260.34027	183.6
261.2132	83.0
262.16855	49.8
263.19977	103.4
264.23343	23.3
265.30923	54.3
266.28342	47.5
267.27435	31.1
268.46594	68.9
269.36789	60.2
270.30771	251.5
271.21552	80.5
272.2561	206.0
273.20639	62.2
274.29782	111.0
275.28528	151.2
276.25729	105.1
277.3476	33.0
278.33737	68.1
279.34888	31.6
280.18619	61.2
281.16937	65.2
282.24734	26.2
283.16452	141.3
284.2681	54.9
285.18509	57.3
286.16467	74.3
287.36807	80.4
288.19772	94.5
289.22681	75.3
290.26663	126.0
291.25742	87.7
292.32883	21.7
293.22531	13.3
294.20782	36.5
295.14484	79.6
296.30206	34.9
297.1564	26.8
298.23224	28.1
299.49136	88.5
300.2717	63.6
301.36493	130.0
302.21378	58.9
303.29813	91.8
304.19672	144.6
305.42761	73.1
306.29654	163.9
307.30585	31.2
308.1817	41.5
309.27417	27.3
310.24115	68.8
311.1059	63.9
312.17239	94.2
313.30231	120.7
314.4144	228.6
315.34619	156.8
316.31238	108.0
317.32501	98.9
318.31302	42.0
319.29907	100.6
320.26205	37.5
321.25702	17.1
322.15631	101.6
323.57849	99.3
325.05981	75.7
326.21106	69.8
327.29044	85.6
328.297	149.3
329.28149	298.4
330.28244	116.0
331.27817	461.7
332.31744	172.6
333.19876	115.2
334.26044	45.5
335.28537	113.3
336.10733	34.9
337.01498	36.1
338.2384	115.0
339.50192	104.7
340.38672	43.7
341.29669	61.4
342.24506	53.7
343.37061	81.5
344.24896	90.3
345.34171	96.9
346.27087	159.5
347.29166	162.1
348.38788	82.4
349.49994	57.2
350.35138	32.4
351.3959	183.6
352.65463	133.2
353.39999	86.2
354.36795	68.7
355.30527	156.9
356.31421	301.2
357.27481	253.2
358.28915	120.9
359.36975	363.7
360.31906	145.3
361.39145	155.3
362.51462	77.2
363.65298	66.8
364.29532	28.4
365.32611	77.0
366.16031	139.2
367.14841	95.9
368.18243	38.5
368.9061	86.2
369.96149	90.7
371.19244	227.7
372.20206	161.1
373.30063	230.3
374.36026	80.5
375.44669	282.8
376.38226	707.4
377.27625	243.2
378.30911	75.9
379.4288	68.5
380.87897	577.9
381.98663	176.4
383.12726	166.4
384.27969	107.3
385.34744	515.3
386.20724	113.0
386.93698	267.1
388.07541	154.6
389.03018	508.3
390.08002	353.2
391.17233	232.3
392.0311	115.3
393.05319	71.4
394.12616	126.1
395.13583	140.3
396.41412	904.3
397.42026	163.6
398.45758	171.8
400.15887	306.4
401.19376	135.9
402.4556	454.6
403.28949	191.0
404.15051	111.6
405.36011	149.8
406.52899	103.9
407.17944	40.1
407.92725	98.5
408.87405	304.8
410.07919	683.1
411.04782	287.3
412.02924	145.1
413.06122	177.4
414.03302	160.8
415.24173	212.8
416.23331	274.6
417.18918	251.4
418.2348	133.4
419.24417	77.1
420.34543	314.3
421.35217	359.4
422.52686	110.0
423.3334	107.6
424.51562	207.0
425.55084	215.6
426.35995	239.1
427.10901	152.4
427.95746	254.0
428.9765	113.3
429.95535	180.5
431.33304	198.7
432.25934	141.4
433.14471	194.9
434.18777	134.0
435.22363	168.4
436.3049	144.3
437.18192	124.1
438.04828	140.2
439.0766	330.7
440.01108	173.9
441.17245	264.2
442.36258	163.4
443.18179	208.8
444.24606	625.4
445.41461	381.1
446.44467	98.2
447.11472	108.8
447.97525	174.5
449.2626	261.1
450.41403	205.3
451.83954	369.9
452.80084	144.1
454.01764	560.5
455.06207	109.0
456.05521	141.7
457.15558	339.2
458.08469	510.5
459.30234	880.2
460.37646	325.1
461.48889	238.7
462.65094	289.8
463.60678	462.9
464.69211	83.7
465.71603	312.9
466.66251	347.6
467.47281	737.5
468.31436	382.7
469.33347	259.4
470.45038	304.5
471.54742	316.0
472.4129	571.6
473.3905	703.3
474.29504	350.2
475.2674	370.0
476.15952	268.0
477.07474	172.5
478.31598	338.9
479.47336	352.9
480.4808	566.6
481.56091	1005.3
482.41208	385.6
483.07538	264.3
484.53116	2005.2
485.50131	4242.2
486.37436	1509.2
487.25958	518.2
488.17358	429.8
489.15842	658.8
490.61395	1426.6
491.62527	942.2
492.7334	597.6
493.60815	4547.1
494.55704	4576.3
495.34811	516.1
496.43225	462.4
497.25922	87.9
498.12088	71.7
499.98459	3.1
501.04562	4.1
502.15128	6.9
502.82217	126.8
503.94247	110.2
505.43005	9.7
507.41571	9.5
508.42859	19.3
510.26208	3.8
511.30316	22.4
512.43677	14.5
513.50806	68.0
514.40417	38.5
515.46741	15.2
516.4101	172.0
517.4704	322.6
518.51855	66.7
519.39923	41.4
520.65607	220.1
521.39417	84.3
522.30542	101.5
523.2688	79.4
524.61279	91.2
525.49335	26.9
526.62305	152.7
527.47345	174.5
528.51727	32.7
529.31171	84.8
530.01801	61.8
531.37238	61.8
532.40607	93.3
533.51709	76.1
534.2757	94.8
535.24927	69.9
536.31964	131.1
537.21362	133.4
538.57336	38.4
539.5379	220.4
540.49011	118.2
541.76508	74.9
542.50409	63.2
543.4776	62.4
544.45459	68.0
545.4458	147.3
546.495	30.5
547.22736	87.0
548.36853	30.5
549.14941	63.8
549.91534	8.6
550.56042	78.2
551.52142	80.2
552.58179	30.9
553.65607	183.7
554.61029	74.4
556.26184	109.7
557.29639	68.9
558.36182	13.9
559.71454	128.0
560.50104	177.3
561.34021	114.4
562.46674	663.5
563.49414	357.8
564.67682	104.4
565.79095	13.6
566.73169	27.5
567.9201	85.9
569.08215	18.4
570.01031	33.8
570.67963	97.2
571.63721	28.4
572.96875	127.9
574.39832	85.6
575.58447	71.6
576.60614	38.5
577.49591	33.5
578.367	34.3
579.45325	12.9
580.8689	65.2
581.80566	19.2
582.57397	12.6
583.60394	48.5
584.41339	95.2
585.32751	20.1
586.60144	87.5
587.48578	145.4
588.49768	115.8
589.37915	65.6
590.33795	27.2
591.33215	60.7
592.4101	33.7
593.49622	48.7
594.67236	89.2
595.44922	31.8
596.60443	112.1
597.56598	74.7
598.38678	93.4
599.43695	93.4
600.37891	115.9
601.41949	57.0
602.50934	219.9
603.63525	508.5
604.4137	73.2
605.35303	88.6
606.50952	40.3
607.50629	73.4
608.79498	91.4
609.78436	65.5
610.56024	77.4
611.65833	36.8
612.7113	67.2
613.72125	40.8
614.3952	42.5
615.44214	31.6
616.68286	106.4
617.5202	124.3
618.73114	108.5
619.44122	29.7
620.60522	58.2
621.45758	20.4
622.41876	45.2
623.30591	45.2
624.22009	69.0
625.44482	55.1
626.5976	97.9
628.39349	520.4
629.51245	291.4
630.50085	460.4
631.52356	146.7
632.57245	68.7
633.85339	60.8
634.72406	21.5
635.43823	26.1
636.46832	17.9
637.4339	48.0
638.6073	174.4
639.5401	104.3
640.73224	153.6
641.63824	32.9
642.63361	49.2
643.53131	40.5
644.65265	109.7
645.53522	94.9
646.58551	67.3
647.81165	102.6
648.5943	262.5
649.68036	189.1
650.49268	42.8
651.40112	39.9
652.43854	71.6
653.23419	39.5
654.21332	86.5
655.27112	35.0
657.42261	169.0
658.48816	152.0
659.49066	199.4
660.48285	136.6
661.64917	106.2
663.26257	79.6
664.29022	67.3
665.72479	120.5
666.62939	61.1
667.54773	95.1
668.36157	86.5
669.39319	112.2
670.68109	87.0
671.50653	50.0
672.5661	99.6
673.59296	65.1
674.68347	232.3
675.61078	699.1
676.48584	319.8
677.45593	101.4
678.69464	43.3
679.63123	160.9
680.48846	51.4
681.66278	60.7
683.32642	88.3
684.31738	35.9
685.13043	48.4
685.95203	12.6
686.58228	58.3
687.5318	69.5
688.74353	126.1
689.70331	64.7
690.6543	66.0
691.74805	131.7
692.57312	53.7
693.55206	42.9
694.52563	13.2
695.62592	66.4
696.53912	69.8
697.664	19.6
698.98248	76.6
699.69934	3.1
700.50879	50.9
701.72906	56.0
702.52283	26.3
703.48248	86.9
704.67035	105.0
705.50317	19.6
706.46436	107.3
707.27808	28.4
708.5675	23.7
709.41522	16.5
710.20251	53.0
711.57104	65.2
712.54535	53.5
713.44965	70.8
714.4729	56.8
715.67407	18.1
716.74469	63.7
717.57233	29.6
718.37769	35.8
719.50165	26.8
720.64923	43.6
721.94019	19.2
722.62085	24.9
723.47314	76.5
724.55676	27.9
726.05872	23.4
727.46466	23.9
728.60559	66.2
729.51935	115.1
730.36707	29.9
731.56317	116.2
732.58179	163.4
733.40436	63.3
734.62341	62.4
735.62909	22.1
736.49573	234.8
737.45404	100.4
738.57147	36.8
739.62598	26.0
740.27087	9.3
741.52185	55.9
742.4895	27.5
743.53644	30.1
744.50909	100.0
745.49872	58.3
746.54327	24.7
747.52161	22.9
748.61224	11.3
749.60339	5.3
751.52606	48.7
752.54797	63.6
753.5271	547.8
754.5401	239.1
755.59381	82.4
756.44208	33.5
757.53967	43.3
758.62646	104.3
759.58051	47.5
760.53223	147.3
761.54108	146.9
762.60504	62.6
763.81573	73.3
764.51263	64.7
765.68079	35.5
766.77881	48.4
767.53888	40.5
768.36469	9.7
769.65887	45.6
770.55975	37.8
771.62805	32.2
772.91565	29.8
773.56897	9.5
774.5365	72.3
775.56403	89.1
776.53198	489.4
777.51221	276.7
778.65344	110.3
779.5174	33.0
780.48309	29.6
781.47272	185.1
782.85565	62.0
783.61975	24.9
784.33154	5.8
785.414	89.2
786.56744	49.2
787.53247	66.4
788.38379	24.3
789.77649	38.9
790.64832	55.4
791.51068	383.0
792.55444	165.7
793.51996	118.8
794.65009	88.0
795.57599	40.2
796.50403	5.6
797.78796	37.9
798.64532	7.3
800.25403	5.0
801.6106	28.1
802.69061	61.1
803.5108	47.4
804.71625	12.5
805.72174	35.2
807.40155	81.5
808.47748	95.2
809.63977	33.9
810.64337	4.0
811.78186	27.1
812.68268	106.3
813.57404	62.7
814.51001	51.3
815.62549	19.3
816.70557	6.4
817.56006	30.4
818.54193	77.3
819.53754	259.0
820.51367	65.6
821.50159	117.6
822.54187	81.4
823.87469	40.4
824.65723	18.5
827.9527	1.9
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950.77661	9.8
952.51038	4.2
955.89496	18.1
956.57562	6.6
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967.50726	26.8
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970.57697	18.3
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1003.60217	5.7
1011.59692	2.5
END IONS

BEGIN IONS
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PEPMASS=503.333352
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
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FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 68.0229; sirius atomic difference: -1C, 4H, 2N, 3O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IJ8
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IJ8
SCANS=2767
ADDUCT=[M+H]+
EXACTMASS=502.32605235
FORMULA=N/A
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MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IJ9
PEPMASS=503.336613
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 68.0261; sirius atomic difference: 4C, 4H, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IJ9
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INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
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END IONS

BEGIN IONS
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PEPMASS=503.35777
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 68.0473; sirius atomic difference: 1C, 8H, 3O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IJA
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IJA
SCANS=2769
ADDUCT=[M+H]+
EXACTMASS=502.35047003
FORMULA=N/A
SPLASH=splash10-0f6t-2665940000-4b6b1b6a93c9ecb680bf
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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BEGIN IONS
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BEGIN IONS
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IJE
PEPMASS=503.409639
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 68.0991; sirius atomic difference: 6C, 12H, -1O; buddy atomic difference: 6C, 12H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IJE
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IJE
SCANS=2773
ADDUCT=[M+H]+
EXACTMASS=502.40233918
FORMULA=N/A
SPLASH=splash10-0006-1951600000-be0bd69d52ba0cc6be90
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
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PEPMASS=503.405353
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
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FILENAME=C26_library_final.mzXML
SEQ=*..*
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ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 68.0949; sirius atomic difference: 6C, 12H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IJF
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IJF
SCANS=2774
ADDUCT=[M+H]+
EXACTMASS=502.39805272
FORMULA=N/A
SPLASH=splash10-0006-0942510000-cbb1b85be6c01a476c1a
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
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IONIZATION=ESI
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BEGIN IONS
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
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DATACOLLECTOR=helenamrusso
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INCHIAUX=N/A
PUBMED=N/A
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IJH
PEPMASS=503.40549
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
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FILENAME=C26_library_final.mzXML
SEQ=*..*
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SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
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END IONS

BEGIN IONS
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
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FILENAME=C26_library_final.mzXML
SEQ=*..*
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ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 68.0973; sirius atomic difference: 6C, 12H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IJI
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IJI
SCANS=2777
ADDUCT=[M+H]+
EXACTMASS=502.40048365
FORMULA=N/A
SPLASH=splash10-002f-0952610000-e366cdd88f6fab46dae5
MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Bruker
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IONIZATION=ESI
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1961.11658	20.0
1965.97986	20.0
1967.37292	20.0
1969.55176	20.0
1984.2616	20.0
1997.5686	20.0
END IONS

BEGIN IONS
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=35.0
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DATACOLLECTOR=helenamrusso
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INCHI=N/A
INCHIAUX=N/A
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SUBMITUSER=N/A
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USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IJJ
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ADDUCT=[M+H]+
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IJK
PEPMASS=503.408153
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
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FILENAME=C26_library_final.mzXML
SEQ=*..*
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IJK
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IJK
SCANS=2779
ADDUCT=[M+H]+
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FORMULA=N/A
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MS2_EXPLAINED_INTENSITY=N/A
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810.04187	20.0
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840.2583	20.0
841.89587	20.0
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856.08295	20.0
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1471.09546	20.0
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1833.3855	20.0
1840.151	20.0
1866.19556	20.0
1912.7854	20.0
1928.47791	20.0
1939.11816	20.0
1967.7207	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IJL
PEPMASS=503.408356
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 68.0979; sirius atomic difference: 6C, 12H, -1O; buddy atomic difference: 6C, 12H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IJL
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IJL
SCANS=2780
ADDUCT=[M+H]+
EXACTMASS=502.40105571289104
FORMULA=N/A
SPLASH=splash10-0udi-4797670000-2e88e23ceb618dd5f650
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
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43.05919	301.5
55.0592	231.2
57.07462	266.8
57.09732	21.1
58.07093	116.4
67.05948	68.4
67.32735	7.0
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69.09961	9.0
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71.09259	16.2
73.05297	139.3
73.06976	90.2
74.09804	63.0
81.07571	497.3
83.09293	364.5
85.10822	372.2
85.14736	6.0
91.06222	43.7
95.09166	1210.9
95.48051	17.0
97.10547	40.7
99.08343	212.8
99.13021	10.2
103.05873	72.8
104.11156	141.0
105.07444	77.6
107.0933	89.6
109.10661	233.4
111.12261	419.9
111.16691	12.3
114.10374	95.2
117.09639	46.8
119.09122	201.3
121.06883	23.0
121.10845	148.8
121.16859	22.5
123.09008	32.1
123.12188	100.4
125.10058	47.0
125.13813	105.2
127.07751	148.0
127.10979	64.4
129.05908	37.3
129.07234	46.1
133.10922	100.4
135.12302	227.1
135.15385	17.4
137.09811	27.1
137.13788	214.2
137.21622	17.1
137.37514	38.0
139.08205	217.3
139.11813	227.7
143.33183	87.0
144.11382	83.0
145.10957	96.7
147.24315	13.8
148.36343	116.7
148.39236	7.2
149.14027	169.7
149.17311	10.0
149.61563	18.0
150.10324	109.6
151.15401	87.4
157.11102	88.3
159.08316	73.3
160.12541	61.0
161.13506	85.4
163.07933	146.1
163.1158	160.7
164.15239	234.2
164.19574	13.2
165.12405	211.1
165.17647	13.1
167.11328	38.3
169.10626	95.0
171.12071	176.1
175.15279	216.6
176.15657	87.7
177.16525	149.4
177.20486	16.0
178.32245	51.7
179.11256	30.2
179.18384	156.5
181.16464	40.3
183.14163	117.8
184.07666	144.0
185.15805	112.0
185.20784	5.2
189.17169	257.2
191.18272	288.6
192.18892	211.1
192.22655	17.1
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195.14774	35.0
197.11241	46.4
197.16115	78.0
201.16673	163.5
203.1498	227.3
203.18228	137.7
207.14293	42.0
209.11726	53.8
209.15355	67.8
209.49687	34.0
213.97507	16.4
215.18877	161.0
217.16083	70.1
217.19452	161.4
217.22809	20.0
217.49425	21.1
218.16661	19.6
219.21359	179.1
221.15636	147.0
221.19205	40.7
221.83392	16.6
225.15311	97.5
227.14973	67.0
227.17694	72.9
229.19711	151.3
229.29698	16.2
230.07333	150.0
230.16681	63.3
233.2285	76.4
234.10696	17.5
235.17433	76.8
235.21158	63.1
237.15251	60.7
237.18834	208.7
239.12093	19.4
241.20245	114.4
241.49832	35.4
242.20656	41.2
243.14024	174.8
243.20348	6.2
243.75597	14.3
245.18919	268.8
245.23463	199.2
247.17441	229.6
247.23956	41.7
249.14487	36.3
249.18947	229.3
249.24985	8.2
251.16522	191.6
251.20024	153.1
251.2572	5.0
255.17535	86.0
256.21698	234.3
257.16425	165.1
257.19659	262.8
259.17435	66.5
259.37521	45.6
261.19183	49.4
261.26294	174.5
263.20334	214.0
265.21768	46.2
265.5509	23.6
271.20624	43.3
273.18027	74.0
274.64758	28.2
275.06866	20.1
275.27859	31.9
277.08246	92.3
277.1843	244.0
277.21576	289.8
277.2692	6.1
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279.19379	129.3
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281.05698	26.7
281.22873	30.9
282.02734	45.0
282.05072	81.0
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283.06284	109.0
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284.13983	68.1
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285.2229	44.8
285.29944	45.6
287.23358	154.7
287.27838	16.0
291.11124	54.6
291.23566	150.5
293.2168	245.2
293.25183	129.1
294.17712	53.6
295.24289	70.0
297.2634	78.3
297.27991	65.6
301.22006	354.8
303.23721	239.6
303.27435	65.1
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307.21057	31.1
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309.26166	88.1
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315.27216	64.7
315.54355	15.0
316.15021	117.9
317.09238	201.8
317.25259	37.5
317.2879	5.1
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319.26624	17.2
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322.24896	58.8
323.23737	14.2
325.30072	20.2
327.22714	80.8
329.28558	121.3
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330.49472	12.0
331.13388	139.4
331.20038	6.0
333.15891	147.9
333.22321	22.6
333.28067	100.2
335.16193	15.5
339.26801	28.0
339.30002	9.0
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345.28677	105.7
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355.26468	301.4
355.33344	13.0
357.28506	210.4
359.16727	106.7
359.29987	259.1
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360.3074	88.4
361.30731	29.3
362.27753	138.0
362.32208	12.0
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370.28159	20.1
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377.26987	128.3
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383.30139	149.2
383.34198	73.5
385.31653	84.9
386.1933	80.6
387.20004	87.9
387.72568	29.2
389.27563	30.3
389.33762	40.3
389.90875	25.8
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391.32346	182.0
392.29276	10.5
395.66898	33.1
401.24112	80.7
401.33286	99.4
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407.23499	14.3
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411.33197	132.7
411.35519	93.8
415.00043	62.7
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441.48337	26.2
443.2702	67.2
443.39297	363.8
443.45892	12.3
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445.27264	140.0
445.98831	22.5
446.07074	24.9
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453.33615	120.4
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457.40765	126.7
458.39804	24.3
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460.26157	66.0
460.33453	19.2
461.40292	110.7
467.3945	1390.7
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468.14325	27.5
468.31589	27.1
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469.49182	54.0
471.3345	77.1
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485.27283	138.7
485.33994	82.0
485.40442	955.0
486.27567	19.3
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486.40021	59.5
487.01889	25.7
487.77359	5.0
488.22672	22.4
497.23926	37.7
503.2858	254.1
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503.69574	76.2
503.82108	52.3
503.89355	43.1
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504.04926	23.0
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504.19037	39.5
504.20895	29.2
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504.3916	534.6
504.53384	24.2
504.58868	32.2
504.96417	20.0
505.05734	44.3
550.19464	33.5
656.32739	15.1
1025.38757	6.0
1113.0979	36.2
1178.87903	21.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IJM
PEPMASS=503.408413
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 68.0979; sirius atomic difference: 1C, 12H, 2N, 1O; buddy atomic difference: 6C, 12H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IJM
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IJM
SCANS=2781
ADDUCT=[M+H]+
EXACTMASS=502.40111289
FORMULA=N/A
SPLASH=splash10-0f6x-0974730000-70f3b9c51506ded7881a
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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76.06128	20.0
76.24345	20.0
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83.08815	244.0
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88.58025	20.0
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89.66135	20.0
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104.79621	20.0
107.08506	216.0
109.10136	392.0
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111.07486	216.0
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112.81873	188.0
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113.46374	20.0
115.83951	20.0
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121.10056	756.0
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123.12092	80.0
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127.11137	304.0
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134.6223	20.0
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135.12018	528.0
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137.13684	180.0
138.27773	72.0
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149.12949	532.0
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150.48262	44.0
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154.0818	224.0
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END IONS

BEGIN IONS
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PEPMASS=503.408502
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 68.098; sirius atomic difference: 1C, 12H, 2N, 1O; buddy atomic difference: 6C, 12H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IJN
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IJN
SCANS=2782
ADDUCT=[M+H]+
EXACTMASS=502.4012024
FORMULA=N/A
SPLASH=splash10-0udm-1963550000-73558c1696657fb25f84
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
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COLLISION_ENERGY=35.0
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FILENAME=C26_library_final.mzXML
SEQ=*..*
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ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
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INCHI=N/A
INCHIAUX=N/A
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SUBMITUSER=N/A
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IJP
PEPMASS=503.408732
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 68.0982; sirius atomic difference: 6C, 12H, -1O; buddy atomic difference: 6C, 12H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
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SPECTRUMID=GNPS2LIB00000009IJP
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IJP
SCANS=2784
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1965.67029	20.0
1966.01416	20.0
1994.74268	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IJQ
PEPMASS=503.408713
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 68.0982; buddy atomic difference: 6C, 12H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IJQ
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IJQ
SCANS=2785
ADDUCT=[M+H]+
EXACTMASS=502.40141288
FORMULA=N/A
SPLASH=splash10-0006-0953720000-28dabe0f25026359107b
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
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1982.97827	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IJR
PEPMASS=503.409119
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 68.0986; buddy atomic difference: 6C, 12H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IJR
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IJR
SCANS=2786
ADDUCT=[M+H]+
EXACTMASS=502.401818652344
FORMULA=N/A
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ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
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162.13199	96.2
163.11201	100.2
163.14389	81.3
163.61012	19.2
165.01466	32.7
165.09019	66.0
165.10823	122.0
165.16458	137.4
166.13321	79.0
170.99586	24.2
171.09862	85.6
171.11404	71.1
172.99626	62.2
173.09398	87.9
173.13013	231.9
175.07397	89.3
175.10931	22.7
175.14378	132.4
177.01891	208.2
177.04683	17.0
177.12422	147.6
177.16263	191.1
178.00323	73.9
179.11113	29.5
179.14088	212.6
179.17616	86.1
181.04805	81.0
182.99622	123.1
183.13211	59.6
184.00308	22.0
184.07166	597.4
184.1165	50.0
185.00162	46.4
185.12785	79.3
186.0135	147.0
187.14543	181.1
188.06804	17.7
189.09521	110.1
189.16469	408.0
189.73602	14.0
191.14311	206.9
193.19194	71.6
194.12582	66.3
194.15398	10.1
195.13892	57.0
196.11731	73.0
197.01003	130.2
197.13066	66.2
197.15321	248.3
198.15736	42.1
199.028	79.7
199.14458	27.4
201.12437	55.2
201.16438	151.6
201.20735	11.1
202.16504	158.5
203.03699	41.8
203.14748	30.0
203.17976	62.6
205.1571	165.8
207.06357	253.5
207.11234	11.1
207.21147	49.4
209.15601	88.5
209.74785	37.2
210.01193	120.4
210.05145	7.2
211.02913	63.2
213.16417	127.5
215.15742	139.2
215.18001	186.4
217.15955	89.5
217.19286	154.8
218.20007	145.3
219.11816	89.7
219.1348	81.5
219.1745	89.2
221.0089	107.6
221.04276	81.1
221.15598	56.1
221.1965	85.1
221.22792	43.8
223.02097	12.1
223.14749	58.9
223.16573	276.7
223.21272	22.2
225.04349	230.9
225.16701	247.4
225.18233	287.7
226.02899	126.6
227.18108	201.6
228.18642	31.8
231.05923	54.2
231.17099	121.0
232.2193	30.4
233.1895	116.9
233.23111	51.9
235.13222	72.3
235.201	68.9
235.24313	66.2
235.5256	37.2
236.20938	61.1
237.18404	234.0
237.20598	101.3
237.31158	10.0
238.04073	27.3
238.18149	139.4
239.13892	133.0
241.20064	37.4
243.17729	15.1
245.15308	126.0
245.21922	22.4
246.19543	22.2
247.173	47.2
247.20547	38.2
247.24916	24.0
247.58287	19.0
249.15367	32.0
249.18533	186.3
251.1248	39.0
251.20218	54.1
253.21141	39.9
254.21846	206.1
255.06387	30.1
255.17137	225.1
256.12048	24.0
256.14966	55.9
256.59885	9.0
257.1955	98.0
257.37817	13.4
259.16626	334.8
259.20358	97.5
261.15353	30.2
261.21655	39.8
263.12976	137.1
263.16284	133.7
263.19781	248.3
263.26773	184.5
264.19711	66.3
265.1814	62.0
265.21664	27.8
268.87634	26.7
269.23019	29.1
269.91406	77.2
270.19467	18.0
271.16837	105.4
271.20206	31.8
273.19104	34.2
273.25223	160.6
273.94971	27.8
274.22174	36.3
274.42044	11.0
275.23669	150.2
275.88275	53.0
277.21478	183.5
277.95111	24.4
278.21677	106.2
279.08774	172.7
279.12103	49.3
279.18497	50.0
279.23322	82.4
280.0907	38.4
281.04742	102.0
281.07574	25.9
281.1055	90.1
281.18161	42.4
281.2251	148.1
283.23935	67.2
284.10388	111.0
284.92596	36.1
285.11972	29.2
285.1835	31.4
285.22543	27.3
287.12564	41.3
287.24182	30.8
289.07416	50.1
289.14435	91.1
289.18097	139.1
291.19	168.9
291.22757	273.3
291.68057	16.3
291.7536	7.4
292.23428	146.2
293.24493	68.0
295.11783	23.2
295.18774	140.8
296.93973	25.0
299.18842	13.6
299.23755	56.2
299.25705	92.5
300.9397	38.8
301.24432	198.6
301.28589	111.6
305.09396	18.8
305.20941	61.0
305.24689	450.1
305.63464	9.2
305.90155	16.1
305.93262	12.0
306.12115	31.1
306.24207	101.0
306.25842	100.5
307.13519	184.3
307.17191	65.2
307.26575	359.0
307.32785	88.3
307.63812	13.2
308.1409	253.1
308.21173	9.0
309.25537	70.9
310.9805	11.1
311.13077	7.0
311.24176	80.6
311.27414	85.6
311.32391	7.2
312.13269	129.7
313.21426	155.0
313.2937	112.0
314.97195	112.4
315.03247	16.9
315.22763	117.1
315.27182	32.2
316.93292	49.9
317.18051	132.7
317.19965	183.7
319.23798	128.9
319.26108	206.8
321.20364	73.1
321.27783	120.2
323.24026	217.1
323.25754	130.1
323.29462	16.0
324.13354	118.0
324.17313	5.3
324.25287	46.1
325.24631	78.8
325.28558	39.0
326.25879	14.1
327.26675	90.9
327.30487	14.4
328.27417	89.8
329.25156	43.0
329.2843	222.6
329.57898	49.1
330.41171	25.9
333.2431	43.5
333.27689	166.6
335.18961	213.0
335.26593	102.6
335.29202	147.5
337.16568	62.9
339.26865	17.0
339.30322	13.8
341.01373	39.1
341.25085	135.4
341.29025	57.2
343.12064	8.3
343.22641	57.3
343.26181	164.3
343.29074	87.0
345.09232	86.2
345.24347	94.3
345.27927	291.4
347.2955	579.8
348.08835	54.5
349.08948	30.0
349.24649	90.8
349.31409	7.6
350.17789	91.5
351.27457	9.0
353.59912	61.3
355.26559	292.9
355.3031	124.0
356.26736	94.6
357.27377	215.0
357.31171	226.8
359.14859	93.1
359.26279	57.9
359.2977	72.0
361.17914	58.8
361.30948	196.8
362.27682	34.3
362.30566	91.1
362.36288	34.0
363.96664	20.0
365.28171	66.2
367.33844	115.0
367.41119	6.2
369.27286	246.1
370.16406	124.1
370.2063	9.8
370.28391	143.1
371.29556	991.0
371.38821	20.0
372.2963	23.3
373.24561	112.3
373.30908	236.6
375.29193	29.0
375.32874	199.3
375.59967	14.7
376.0484	171.6
376.19983	62.6
376.3284	52.2
376.35736	41.5
377.26678	235.6
377.30536	160.7
379.80585	7.0
383.28937	497.3
383.32147	233.0
385.30148	62.0
386.17813	122.9
387.28708	99.1
387.3291	27.4
387.67438	18.9
389.2186	180.1
389.30249	758.3
389.38071	36.0
390.26627	20.3
390.29742	167.8
390.34216	57.0
390.77264	5.2
391.27985	96.2
391.31891	194.6
392.28195	109.0
393.29776	428.1
393.72968	26.0
395.40771	11.3
397.15976	33.2
397.30981	151.5
399.17169	64.1
399.31805	10.2
401.20306	28.0
401.31049	126.6
401.33832	300.1
401.68484	12.7
402.19995	104.2
402.41422	45.7
402.45819	6.0
403.3287	121.0
404.13315	24.2
405.29126	98.3
407.31558	928.2
407.87793	29.4
408.17108	21.0
408.31863	23.1
408.39627	74.0
411.02902	12.1
411.32034	182.5
411.39523	6.1
414.33517	109.0
415.31915	63.0
416.25873	103.0
416.31195	7.0
417.23138	38.0
417.33163	75.7
418.19443	13.1
419.16019	54.2
419.22681	96.2
419.30127	136.6
421.18521	64.5
421.35007	112.1
422.36758	260.8
424.04858	59.2
424.3476	132.0
425.35736	16.2
425.64465	34.0
426.56824	11.9
426.81549	53.8
427.99231	140.1
428.24619	49.9
429.3378	39.5
430.10449	29.0
431.38016	44.0
432.24194	22.0
433.33469	59.0
437.70505	7.6
439.09897	254.5
439.16031	17.0
439.32718	16.2
439.35645	24.3
440.09317	16.5
440.43216	19.4
442.1153	23.1
442.13803	16.0
443.3526	42.4
443.3938	257.1
443.86511	26.2
445.2731	42.0
446.18512	101.7
446.2435	5.0
447.20425	118.0
449.21451	27.0
449.37369	354.8
450.36722	129.9
457.06927	49.0
457.26074	193.9
457.32428	153.5
457.39819	110.0
458.08838	30.5
458.35562	47.1
458.56113	20.1
459.25766	21.1
459.29437	41.2
459.36417	18.5
460.32401	32.2
461.21991	166.0
462.30161	37.9
463.25754	102.3
465.367	54.7
467.25894	26.6
467.38641	1488.1
467.59738	61.2
467.67456	17.4
467.92053	30.0
468.06635	14.3
468.13742	16.2
468.21408	12.0
468.34726	148.9
468.39429	280.1
468.58295	5.0
468.61301	35.0
468.80121	41.0
469.01834	20.8
469.09521	50.7
469.20755	12.3
469.34406	32.6
469.47159	11.3
471.24448	64.8
472.25769	125.5
475.14734	39.0
475.37637	125.5
485.25967	33.1
485.28281	37.8
485.35699	543.8
485.39883	1316.2
486.35602	85.1
486.39825	179.2
486.43948	49.4
500.44739	53.6
501.24734	81.0
503.07764	60.0
503.27023	692.6
503.36923	9820.9
503.40128	8679.9
503.54755	11.2
503.58521	70.0
503.63571	56.6
503.68652	61.2
503.78763	84.4
503.8432	49.7
503.88474	77.7
503.94962	26.0
504.02249	42.7
504.05515	39.2
504.10349	52.5
504.1394	46.0
504.1879	174.2
504.2684	239.3
504.3139	171.9
504.37164	1349.3
504.41086	1057.3
504.5155	16.9
504.6188	61.2
504.70157	12.0
504.77982	45.2
505.00842	65.1
505.1001	32.0
505.39713	12.2
505.6395	12.2
505.87415	21.2
505.9328	21.8
505.99146	15.0
506.40643	61.8
515.22461	15.2
517.47675	20.0
554.35858	10.2
569.05481	20.2
569.30286	46.4
692.02838	27.6
787.96313	33.0
811.55566	8.1
823.86926	8.1
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IJS
PEPMASS=503.409446
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 68.0989; sirius atomic difference: 6C, 12H, -1O; buddy atomic difference: 6C, 12H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IJS
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IJS
SCANS=2787
ADDUCT=[M+H]+
EXACTMASS=502.402145626395
FORMULA=N/A
SPLASH=splash10-0udi-3545490000-8efd71c702020f2b1269
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
41.03897	199.9
46.06573	423.0
46.09661	11.1
55.05412	558.3
57.03367	267.9
57.07071	895.3
57.10213	23.0
67.05317	301.6
69.07006	519.4
69.42747	9.8
71.04861	361.5
71.08359	211.9
71.1731	37.6
79.05515	255.0
79.32716	20.1
81.06992	829.1
81.09657	14.0
81.3463	20.2
82.07616	19.3
83.08549	304.2
84.08672	140.9
84.11974	5.0
85.06445	286.6
89.05892	154.5
91.05239	148.0
93.07083	225.3
93.48346	16.0
93.89243	30.5
95.0509	255.0
95.08553	3555.9
95.12138	39.3
96.08855	92.1
97.06567	166.0
97.09995	452.6
97.13022	16.6
98.10126	36.8
99.07963	64.5
101.05849	91.0
103.03468	113.2
104.10625	229.5
105.0689	49.7
107.08445	108.4
109.0632	335.4
109.10035	1104.5
111.04209	230.1
115.07578	145.9
119.08672	330.1
121.06422	414.8
121.10141	2004.0
121.33057	11.3
121.34856	78.4
121.3689	15.1
121.39959	9.1
122.10295	99.7
123.08059	70.9
123.11629	370.0
124.84534	26.0
125.09529	289.1
125.14468	8.3
128.05998	121.1
128.94725	31.8
129.09024	96.8
131.084	21.3
133.10205	366.5
133.24686	12.0
134.10017	155.9
135.08	92.5
135.117	409.3
136.12201	375.4
137.13029	537.2
137.17319	7.0
138.136	181.2
139.11122	115.6
140.15433	44.4
141.09015	193.8
141.12653	213.8
141.16479	12.0
143.08499	122.0
145.10162	315.2
147.06322	74.0
147.07738	100.2
147.11548	449.7
147.69263	51.1
149.13249	159.4
150.09514	82.9
150.13519	38.7
151.11095	191.4
151.14906	263.3
152.15048	40.1
153.08932	68.4
153.12625	344.0
153.18164	5.1
154.0788	155.0
154.12149	8.1
155.14272	567.0
155.18887	27.1
155.22844	6.2
155.39667	29.8
157.0872	260.5
157.13461	8.2
159.11563	287.5
161.09514	208.9
161.12918	217.0
161.16814	10.0
161.68875	10.2
163.10921	105.5
163.14537	521.0
165.08614	93.0
165.16226	192.3
166.08806	63.1
167.10219	150.2
167.14484	187.0
167.19676	5.1
169.12473	52.6
170.0036	65.3
171.11584	360.0
175.10773	81.0
175.14494	153.1
175.46089	18.5
182.38113	36.8
182.99095	132.4
183.11507	60.4
184.07191	287.6
184.13864	67.0
185.12981	275.9
187.00255	59.4
188.11537	21.6
189.12981	103.0
189.16289	292.3
191.06572	151.2
191.1707	10.0
193.10616	107.3
193.12051	131.8
193.15599	214.1
193.19157	63.4
193.99812	63.3
194.12486	86.1
197.00911	96.2
197.12567	21.6
197.15443	136.8
199.10518	83.8
199.14362	136.5
201.12321	75.0
201.15993	146.1
203.14716	104.1
203.17921	459.6
203.22134	12.3
203.26614	24.1
203.35562	24.1
204.13969	31.1
205.06801	63.3
205.11859	72.5
205.15967	95.4
205.19553	150.9
205.24422	12.2
207.13423	188.2
207.17557	79.8
207.21033	118.8
208.17084	13.2
208.9274	13.1
209.12221	35.0
209.15063	656.5
209.20416	22.2
209.56122	13.2
211.13988	30.2
211.16599	46.1
213.16554	65.1
215.14488	27.5
215.17801	234.5
216.18231	49.3
217.15942	254.2
217.94804	49.3
218.19719	138.8
219.06355	58.6
219.13295	122.4
219.20453	36.2
220.0135	10.0
221.09058	161.7
221.12856	67.6
221.1514	361.7
221.18611	152.0
221.22865	222.3
221.45499	24.0
222.03497	18.0
223.17139	50.7
223.34792	22.2
225.16064	108.2
225.60817	8.0
227.03787	121.8
227.14305	31.8
227.17126	96.5
228.87035	34.9
229.19772	26.6
229.32851	49.6
231.08475	47.0
231.14291	21.0
231.17648	159.5
231.20375	94.7
233.14613	27.4
233.18942	264.3
233.22737	101.2
235.13705	61.4
235.16783	473.0
235.66447	118.8
235.81331	13.1
236.2037	92.0
237.16124	30.1
237.18187	350.5
238.18459	107.5
238.97929	85.8
239.18025	70.8
240.15146	119.8
242.1956	71.6
243.14209	65.6
243.17122	272.4
243.2093	194.5
245.18471	15.9
245.22517	235.2
245.92355	45.6
247.08511	48.4
247.17073	301.6
247.23897	309.7
248.16928	70.2
249.04251	136.8
249.18518	444.9
249.23262	14.2
251.0466	47.3
251.19713	105.1
251.57579	36.2
253.1924	295.2
253.21498	224.1
254.21437	47.1
255.17273	113.8
255.20341	103.3
255.49126	23.0
257.14542	76.2
259.09491	44.7
259.16959	258.5
259.20071	130.1
259.24402	312.5
261.04111	11.6
261.25513	118.2
261.55585	45.4
263.19971	165.9
263.23413	190.8
263.26547	38.4
263.578	20.0
265.21555	364.0
265.26151	86.1
265.41431	23.6
266.08789	24.0
266.21271	10.1
267.1723	142.3
267.20914	156.8
269.22845	104.0
270.2381	23.6
271.16925	212.5
271.51123	30.0
273.0361	112.2
273.18329	26.3
273.22025	135.0
273.25525	59.1
273.78378	20.0
273.95596	15.1
275.1955	40.9
277.08466	20.5
277.1846	343.3
277.2157	955.0
277.59467	27.1
277.95905	26.7
278.11646	11.4
278.30505	59.5
279.09152	33.0
279.23114	132.1
280.07422	26.0
280.23718	45.1
281.04919	123.6
281.10443	28.2
281.12833	78.6
281.73538	24.9
283.09958	101.2
283.20609	151.0
285.17865	88.8
286.26086	173.3
287.04849	36.0
287.20251	57.7
289.06683	182.4
289.14032	31.7
289.21729	236.6
291.15204	40.0
291.19595	109.5
291.23114	377.2
293.17075	61.8
293.25116	104.6
295.22375	39.2
295.2612	95.0
295.29654	12.0
295.48785	55.6
295.79874	5.0
297.10535	58.4
297.26019	178.3
297.31381	5.0
297.8718	22.7
297.91779	10.3
297.99716	50.5
299.20514	100.3
299.2392	96.7
301.27853	12.0
302.22995	15.5
303.64935	27.5
305.11182	50.8
305.24261	132.3
305.28464	8.8
305.73151	38.4
306.14499	31.0
306.24954	80.5
306.41208	17.7
307.18027	37.0
307.22729	83.8
307.26538	112.2
308.66486	25.2
309.20923	65.6
309.25934	99.7
309.47531	19.5
311.27231	152.9
313.23157	5.1
313.26459	60.0
313.6254	12.1
314.67969	43.3
315.25809	156.5
315.30136	44.8
315.34003	10.1
317.18323	47.1
317.20667	167.4
317.23956	182.2
319.19824	34.7
319.22412	123.0
319.26578	81.6
320.24399	92.2
321.21768	272.6
322.46188	10.3
323.12518	32.3
323.26187	72.3
324.25665	239.0
324.76541	57.6
325.14682	135.5
325.2211	6.2
325.25409	31.1
325.28973	59.5
326.14526	19.3
327.22733	151.3
327.26437	87.1
328.27505	91.6
329.17868	174.9
329.28339	373.3
331.12039	76.6
331.19147	87.7
331.25616	381.7
333.13681	44.0
333.16663	28.3
333.28076	88.4
335.15024	41.1
335.22028	177.0
335.25467	227.0
335.28751	190.8
337.1651	92.8
337.25421	38.8
338.28912	105.0
339.26413	179.2
340.30203	32.9
341.24103	89.8
341.28357	318.0
341.353	9.4
342.2533	40.2
343.25925	24.4
343.30017	50.4
343.81879	8.3
345.24503	15.1
345.27618	450.2
346.28018	166.5
347.29507	692.4
347.69205	19.1
348.21896	67.9
349.31451	135.2
351.10535	107.2
353.28369	344.7
355.26154	298.3
355.2951	119.4
356.26443	168.5
357.15002	199.4
357.22559	8.3
357.2756	679.5
357.30997	256.2
357.34363	74.0
358.2811	84.1
359.14551	7.0
359.25763	116.0
359.29034	136.0
361.28491	30.4
361.31387	483.4
361.75174	7.4
361.94562	40.1
362.28372	193.3
363.17023	19.4
363.24838	163.8
363.27814	138.0
363.34256	8.0
364.76913	16.0
365.28448	153.1
365.35385	9.2
365.55136	32.8
366.30539	167.0
366.37106	11.5
367.79071	31.3
368.30859	28.1
369.27698	155.2
371.29517	1345.3
372.28793	188.9
372.40686	6.1
373.16974	99.4
373.27231	171.4
373.31213	429.5
373.37384	19.0
375.28989	290.0
375.32529	278.4
377.26807	437.4
377.3024	171.3
377.33044	68.9
377.56516	38.3
379.13907	166.0
379.28345	32.0
379.30286	18.8
380.72095	20.5
383.29251	397.4
383.32727	176.0
383.37173	69.4
384.28442	17.4
385.31055	42.9
387.18143	78.4
387.28448	107.2
387.32559	88.1
387.70941	93.8
389.30423	876.0
389.33878	436.7
389.41046	43.1
390.00018	49.6
390.25189	38.0
390.30316	151.6
390.35492	23.1
391.29236	125.1
391.35184	26.4
391.66116	29.1
391.79016	25.6
392.14539	132.5
392.28009	94.8
393.29813	835.1
394.30307	78.7
394.54422	81.1
395.11093	49.8
395.33194	97.0
396.27216	78.0
397.31378	96.0
398.31628	73.3
398.35886	66.1
401.2937	186.0
401.34106	206.4
402.20111	16.2
405.3028	251.6
406.04425	26.0
407.31305	1434.3
407.53821	60.0
407.73526	12.1
408.25632	74.1
408.31326	326.2
408.81689	18.0
409.30133	108.6
411.31216	50.5
411.36783	73.8
413.25241	59.8
415.3132	60.9
417.32745	79.6
419.16815	107.1
419.3136	148.3
420.38263	40.8
421.35681	36.1
421.37885	36.4
422.37131	38.2
423.37381	163.7
423.45117	5.0
425.33612	153.0
427.34924	115.3
429.28806	41.2
429.32736	15.9
429.51248	13.4
430.16132	151.0
430.23483	7.0
431.36795	117.2
432.3497	6.2
433.31262	91.0
433.33661	93.4
434.34106	36.0
438.10986	27.0
439.35266	113.3
439.38654	88.9
439.8056	305.1
440.09164	52.0
441.36774	106.7
443.38831	689.8
444.29993	105.7
444.34177	36.6
444.38541	108.3
445.13303	64.0
445.17679	33.0
445.26523	40.0
445.50525	26.8
446.31998	78.8
449.32468	23.0
449.37604	837.9
450.37787	191.5
450.97989	36.1
452.7316	41.0
453.22739	86.2
453.25839	17.9
454.31418	14.0
457.25647	219.3
457.40195	905.9
457.47855	10.1
458.34848	11.6
458.4118	44.6
459.29346	78.1
459.349	41.5
461.25217	96.4
461.29373	16.0
462.1138	127.0
462.26495	23.0
462.30435	171.3
467.26309	32.7
467.38699	3888.1
467.50085	9.3
467.80588	26.6
467.91217	45.4
468.03912	27.2
468.05655	6.0
468.19095	26.0
468.38776	386.8
468.5141	5.1
468.61218	8.2
468.80087	44.1
469.32089	24.4
469.58478	37.3
471.25049	19.1
471.83194	14.1
471.9238	19.7
475.38293	61.1
475.84396	19.0
477.06183	26.6
483.01663	61.0
485.27396	12.1
485.39743	2756.8
485.48117	30.0
485.58041	6.1
485.85205	48.8
486.24762	19.8
486.29462	59.4
486.36069	208.9
486.39734	218.2
486.49658	14.5
487.44504	16.9
492.21909	175.9
503.155	15.6
503.26059	452.1
503.37061	15117.1
503.40393	12910.7
503.50943	177.6
503.64017	113.5
503.70081	57.1
503.71872	48.2
503.80557	106.0
503.85626	54.0
503.88861	56.0
503.94296	22.0
504.0134	63.0
504.07523	102.0
504.14459	87.8
504.22107	113.9
504.37256	1629.0
504.4068	906.0
504.49423	20.9
504.56754	16.3
504.59894	44.1
504.63803	30.0
504.72513	64.3
505.10681	19.0
505.15393	8.0
505.54568	20.2
506.49924	19.7
510.80475	28.6
520.68463	57.0
633.3913	91.8
633.44269	9.1
792.07751	94.6
822.44763	25.0
1108.41284	8.7
1117.18616	44.0
1178.36182	58.1
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IJT
PEPMASS=503.40947
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 68.099; sirius atomic difference: 6C, 12H, -1O; buddy atomic difference: 6C, 12H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IJT
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IJT
SCANS=2788
ADDUCT=[M+H]+
EXACTMASS=502.402169604492
FORMULA=N/A
SPLASH=splash10-0udi-5987780000-7bcc26c44a06b971b58b
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
41.03821	204.3
43.0163	39.2
43.05391	509.3
44.0493	343.9
55.01743	204.8
55.05417	469.6
55.26954	29.4
57.06946	1383.8
59.04694	68.0
63.48559	13.0
67.05396	606.7
67.09035	7.0
67.20172	68.4
68.05988	19.9
69.0698	1433.8
69.30273	42.9
69.38097	25.5
70.07346	16.4
71.04838	276.5
71.08553	221.6
71.15351	19.2
71.24772	13.4
75.04382	70.7
77.73274	45.5
79.05408	285.2
81.06841	1826.7
81.10299	11.2
81.37568	23.6
82.88702	28.6
83.08499	1971.0
83.11975	64.8
83.1947	21.3
85.02724	181.2
85.06349	318.5
85.09947	111.1
85.3528	31.9
87.07867	56.2
89.2648	14.4
91.05259	260.6
93.06898	659.5
95.04925	355.7
95.08491	3782.0
95.23319	7.0
95.45681	40.0
96.02847	21.0
96.08644	59.3
97.06363	298.8
97.1002	1693.8
97.37241	29.1
97.52689	24.6
98.10133	23.9
99.04257	153.4
99.07862	209.0
99.69469	21.0
101.0566	243.4
101.09628	5.2
104.1069	358.0
104.14371	11.1
105.06927	482.9
107.08366	395.6
107.1206	10.0
109.09998	870.3
109.29105	32.0
109.31993	52.0
109.67424	34.7
111.04258	451.0
111.07841	161.3
111.11568	476.0
111.27402	44.3
111.72151	22.3
112.03854	158.0
113.09415	221.8
115.41323	29.0
117.06844	347.7
117.09541	18.3
117.34129	22.0
119.08523	865.8
119.13367	9.0
121.06412	188.9
121.09969	2442.3
121.14384	26.5
121.61463	31.4
123.11559	880.2
123.15646	14.0
124.11769	159.3
125.09492	315.4
125.13092	281.8
127.11181	296.6
129.06728	74.0
130.05966	60.8
132.08929	136.4
133.06363	109.1
133.09898	879.5
133.13408	10.2
133.37099	74.2
135.07838	190.9
135.11519	1367.8
135.30948	5.1
135.4938	11.4
136.08005	97.2
136.45145	25.2
136.46886	32.0
137.09657	67.0
137.13097	225.1
137.93944	23.9
139.00468	71.6
139.07227	219.4
139.10687	134.2
139.57365	37.7
141.0896	66.1
141.10704	75.4
141.12735	151.4
143.08484	471.7
145.09959	142.3
147.07967	186.3
147.11533	807.7
147.24045	9.6
149.1004	361.2
149.13205	300.5
150.13297	124.9
151.11171	283.7
151.14574	418.6
151.45203	56.3
153.08777	196.5
153.1265	501.4
153.36031	12.9
155.10388	132.6
155.14325	172.2
155.35663	17.9
157.10251	139.9
159.11421	115.4
161.09677	879.4
161.13182	428.7
161.18901	9.6
162.10376	155.6
163.10843	256.8
163.14667	808.1
163.48979	33.2
165.09084	176.7
165.12794	675.1
165.15848	128.9
165.20108	13.1
167.10277	151.5
167.14069	292.9
167.19269	7.6
167.22194	7.4
169.09904	44.0
169.1188	46.5
169.79674	151.9
169.84164	6.2
171.11455	400.8
172.11977	156.0
172.16072	14.0
173.09738	28.1
173.12914	181.5
174.09207	62.1
174.12839	48.4
175.10999	82.3
175.14659	629.9
175.71378	83.3
176.15245	303.2
176.51831	22.4
177.08771	96.1
177.12872	126.1
177.16443	320.9
177.20285	17.8
177.28133	17.4
177.51784	43.1
177.57362	20.0
178.16325	52.8
178.24582	18.1
179.10933	436.1
179.14154	236.3
179.17564	79.4
180.10428	51.6
181.09918	102.7
181.11717	167.1
181.16127	61.4
181.69633	11.3
182.15973	105.2
182.99202	141.3
183.07625	117.3
183.13737	299.1
184.07066	286.4
185.0076	37.9
185.0936	76.0
185.13153	148.0
185.14929	163.3
186.1501	34.9
187.14433	630.9
187.18507	23.4
189.09019	200.2
189.16409	242.9
191.13744	138.5
191.1813	11.8
193.12086	354.9
193.15607	374.4
193.19559	60.8
195.067	61.3
195.13387	118.0
197.44267	39.6
199.14815	137.7
200.14433	43.8
201.12645	439.8
201.16086	147.6
203.14122	763.2
203.17427	354.1
204.1846	100.6
205.12149	66.8
205.15784	1013.6
205.19539	291.5
205.43292	10.1
205.84041	16.7
207.13353	61.3
207.17352	230.9
207.21159	231.0
209.12834	95.0
209.155	117.9
209.18465	159.6
211.01532	213.8
211.07944	5.1
211.14511	210.6
213.12143	12.6
213.16411	376.8
215.14348	106.0
215.18068	154.0
217.15759	839.9
217.1958	229.9
219.1702	92.4
219.21408	53.0
221.15288	1224.7
221.22299	61.0
222.1593	171.0
222.19632	7.1
222.22542	104.8
223.02626	163.2
223.06062	15.5
223.13278	209.9
223.16859	1997.0
223.2206	32.2
223.31615	19.1
223.39922	24.1
224.17451	57.1
225.0369	107.4
225.1655	226.1
225.95364	39.4
226.03879	24.1
227.17484	113.2
229.1451	48.2
229.19289	168.2
231.12679	29.5
231.17178	409.2
231.21478	222.3
232.17427	11.3
233.1544	268.4
233.1861	160.9
233.21472	61.2
235.16785	1787.3
235.242	46.7
235.99184	8.8
236.17255	92.3
236.72964	17.6
237.14395	50.2
237.1868	190.7
237.3909	13.1
237.59581	42.4
239.18872	62.5
239.34581	61.4
241.15822	265.7
241.19112	127.4
243.13722	111.5
243.17366	296.1
243.2084	169.8
245.12071	87.7
245.15265	349.1
245.18779	348.6
245.22514	807.3
245.28403	5.2
245.93169	35.3
247.16602	175.1
247.2056	239.9
247.2359	244.8
248.16785	95.2
248.83095	20.1
249.1828	1057.0
249.217	163.3
249.25467	81.0
250.22479	48.8
251.16849	17.2
251.19772	317.9
251.22842	34.0
251.52766	48.5
253.16133	13.0
253.19003	171.6
255.21352	95.4
256.14468	121.9
257.18954	73.7
257.21149	34.6
259.12811	47.8
259.16733	201.0
259.20505	484.5
259.24091	90.3
259.39996	12.8
259.53641	11.1
261.18555	515.0
261.21182	205.1
261.25711	223.3
263.20038	516.5
263.23547	365.3
263.91916	49.2
265.21106	342.0
265.2453	112.0
267.16794	196.9
269.18491	27.8
269.22577	90.0
271.1683	259.3
271.2012	168.9
271.25168	6.0
271.47482	12.0
273.18063	202.1
273.21909	107.7
273.255	252.1
274.22937	57.3
275.1951	100.1
275.23346	18.6
275.27176	224.9
277.17355	135.0
277.21548	403.8
277.25348	55.0
277.28119	12.1
277.73883	20.0
279.15244	80.9
279.19147	111.4
279.23169	378.6
279.26389	115.4
279.31165	10.1
280.22122	50.4
280.27121	203.7
280.34131	6.0
281.04919	37.1
281.10416	221.6
281.22803	306.2
281.29572	20.0
283.20218	80.6
283.23676	15.0
284.20456	211.5
284.71045	14.3
285.18234	114.7
285.21393	111.6
285.25507	128.0
285.52029	44.7
287.19922	230.3
287.23254	244.9
287.27106	125.8
288.23328	35.3
289.21585	93.2
289.25021	56.6
289.2872	66.7
289.67288	46.8
289.88876	13.3
290.17392	82.2
291.22897	385.3
293.16687	130.9
293.24634	261.0
296.25839	14.6
297.22168	54.7
297.25854	125.5
299.19339	130.1
299.23407	206.5
299.27393	41.8
299.81226	8.3
300.27066	10.1
301.21805	92.1
301.24423	141.4
301.28629	234.0
303.18832	49.2
303.22931	233.3
303.26688	33.4
304.04871	16.1
305.17178	155.2
305.24716	381.1
305.3172	6.2
305.8645	15.2
306.13113	31.1
306.37558	20.1
307.18942	27.4
307.26468	450.3
309.08258	62.5
309.25644	350.0
309.31757	10.1
311.23996	44.2
311.26645	133.6
311.32584	6.2
312.32892	96.8
313.25128	139.4
313.28632	11.1
314.26999	87.1
315.26688	381.1
315.30374	261.9
316.19278	22.2
317.20428	100.4
317.23444	62.6
318.24783	41.3
319.23743	144.3
319.26517	259.7
319.32797	50.1
321.2009	78.4
321.27701	109.0
323.26175	41.4
325.28745	95.7
327.24893	232.4
327.30923	82.8
328.02551	9.1
328.27289	74.0
328.30231	9.0
329.24255	249.0
329.28174	810.5
329.32104	102.0
329.35736	9.4
331.2337	29.5
331.2659	156.7
332.26489	21.0
332.28821	29.7
332.32831	30.0
333.24945	115.8
333.27713	574.3
333.42593	38.0
333.72446	36.4
334.27737	28.7
334.81808	45.2
334.97076	17.0
335.23801	108.1
335.29544	27.0
335.48688	46.0
335.76059	28.0
337.25262	142.9
337.28131	111.1
339.26474	139.3
339.30023	363.2
340.26147	17.5
341.24594	656.4
341.27347	377.7
342.23438	101.8
342.83887	48.6
343.25751	272.2
343.29913	424.7
343.46994	10.0
343.93414	18.1
344.26312	22.0
344.33411	69.0
345.24554	90.0
345.27609	166.8
345.31924	167.0
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351.25433	18.9
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354.02261	69.2
354.65775	10.2
355.25888	633.0
355.29721	1007.9
355.33093	308.8
355.71948	40.3
356.2984	44.0
357.2767	332.0
357.34937	73.2
357.62408	8.2
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359.2569	30.2
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361.19275	74.0
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361.60321	17.7
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362.27655	233.4
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377.67261	16.1
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503.36917	4413.9
503.4075	19857.2
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503.83246	15.4
503.90579	23.4
503.94937	63.2
503.98059	16.6
504.01773	68.0
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504.10635	37.3
504.1582	28.7
504.21735	78.0
504.26248	21.1
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504.36902	542.2
504.4097	2176.8
504.53589	55.7
504.6062	26.0
504.82486	28.7
505.30161	11.1
505.59702	12.4
506.92899	10.1
507.28436	17.5
507.30835	40.6
508.59058	17.8
582.44452	44.5
671.4472	19.2
716.13086	9.1
888.28467	84.0
890.01166	21.3
1099.53064	30.1
1106.88977	75.2
1153.79297	22.0
1181.40833	11.1
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IJU
PEPMASS=503.409637
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 68.0991; buddy atomic difference: 6C, 12H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IJU
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IJU
SCANS=2789
ADDUCT=[M+H]+
EXACTMASS=502.402337451172
FORMULA=N/A
SPLASH=splash10-0f6t-9646640000-9796fe8794d4abe53623
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
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INSTRUMENT_MODEL=N/A
IONIZATION=ESI
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221.2263	75.6
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694.10193	13.5
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IJV
PEPMASS=503.40968
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 68.0992; sirius atomic difference: 6C, 12H, -1O; buddy atomic difference: 6C, 12H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IJV
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IJV
SCANS=2790
ADDUCT=[M+H]+
EXACTMASS=502.40238034
FORMULA=N/A
SPLASH=splash10-002g-1863920000-bb67096f5f299872b11e
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IJW
PEPMASS=503.409857
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 68.0994; sirius atomic difference: 6C, 12H, -1O; buddy atomic difference: 6C, 12H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IJW
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IJW
SCANS=2791
ADDUCT=[M+H]+
EXACTMASS=502.4025573
FORMULA=N/A
SPLASH=splash10-0006-1962610000-57b323d148d2610125af
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
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COLLISION_ENERGY=35.0
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FILENAME=C26_library_final.mzXML
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IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IJX
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IJX
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ADDUCT=[M+H]+
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END IONS

BEGIN IONS
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 68.0996; sirius atomic difference: 6C, 12H, -1O; buddy atomic difference: 6C, 12H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
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INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
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USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IJY
SCANS=2793
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MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
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449.3775	129.0
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457.49323	8.1
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458.2746	45.9
458.40479	62.5
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460.21967	8.0
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463.12628	27.0
463.30188	163.4
467.38684	2590.9
467.50717	44.9
467.59778	13.1
467.8822	13.2
467.96637	14.7
468.04117	35.1
468.15927	9.8
468.3331	67.1
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469.01974	29.6
469.31348	9.0
471.21414	53.1
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472.2041	15.2
472.33188	38.8
475.40424	62.3
483.24786	87.4
485.2767	127.4
485.32874	44.4
485.39886	2857.9
486.3992	307.0
500.49954	20.1
501.17664	7.0
501.27206	23.8
501.94766	15.2
503.16382	39.1
503.27225	355.7
503.29791	285.9
503.40674	9743.6
503.67834	55.2
503.75845	46.8
503.79587	30.3
503.83459	55.1
503.9534	16.9
504.01419	36.1
504.10034	30.3
504.14716	9.1
504.24088	31.0
504.28577	162.7
504.40884	1467.9
504.52963	9.4
504.64346	6.0
504.68207	60.3
505.4129	11.1
505.67093	8.0
509.88885	87.8
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577.35468	25.6
605.185	182.1
635.104	38.0
645.58911	59.4
727.2605	46.0
728.70618	99.0
763.45972	13.1
833.53735	39.0
1003.19525	39.3
END IONS

BEGIN IONS
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PEPMASS=503.410231
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 68.0997; sirius atomic difference: -2C, 9H, 1F, 8N, -3O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IJZ
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IJZ
SCANS=2794
ADDUCT=[M+H]+
EXACTMASS=502.40293148
FORMULA=N/A
SPLASH=splash10-002f-1953510000-f3f66defef81f23b0d82
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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BEGIN IONS
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BEGIN IONS
TITLE=GNPS2LIB00000009IK2
PEPMASS=503.411061
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 68.1006; sirius atomic difference: 1C, 12H, 2N, 1O); potential ISF/adduct/isotope [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IK2
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IK2
SCANS=2797
ADDUCT=[M+H]+
EXACTMASS=502.40376107
FORMULA=N/A
SPLASH=splash10-0zfr-0357590000-542d3f9770786a0d1985
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 68.1008; sirius atomic difference: 6C, 12H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IK3
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IK3
SCANS=2798
ADDUCT=[M+H]+
EXACTMASS=502.40395126
FORMULA=N/A
SPLASH=splash10-002f-0942500000-63779af4e38ff76ac603
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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BEGIN IONS
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DATACOLLECTOR=helenamrusso
SMILES=N/A
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
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SPECTRUMID=GNPS2LIB00000009IK5
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IK5
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1994.2749	20.0
1995.59802	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IK6
PEPMASS=503.412465
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 68.102; sirius atomic difference: 6C, 12H, -1O; buddy atomic difference: 6C, 12H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IK6
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IK6
SCANS=2801
ADDUCT=[M+H]+
EXACTMASS=502.40516548
FORMULA=N/A
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MS2_EXPLAINED_INTENSITY=N/A
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IK7
PEPMASS=503.416311
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 68.1058; sirius atomic difference: 10C, 12H, -4O; buddy atomic difference: 12H, 4N) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IK7
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IK7
SCANS=2802
ADDUCT=[M+H]+
EXACTMASS=502.40901067
FORMULA=N/A
SPLASH=splash10-0006-0952720000-a4be8ad4eefc8ae34c35
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IK8
PEPMASS=503.416714
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 68.1062; sirius atomic difference: 6C, 12H, -1O; buddy atomic difference: 12H, 4N) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IK8
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IK8
SCANS=2803
ADDUCT=[M+H]+
EXACTMASS=502.40941404
FORMULA=N/A
SPLASH=splash10-0006-0952520000-a87a5819022fab8ed6fb
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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229.05914	13.9
229.82907	26.8
231.29807	3.7
232.05273	3.0
233.14053	5.8
235.20059	28.3
236.12189	2.5
242.17694	31.9
244.13913	37.7
245.16168	9.3
247.07437	5.8
249.17059	14.2
251.33121	10.4
255.05377	9.7
259.29993	6.2
266.52927	14.8
267.15616	21.2
269.28104	24.2
271.13675	19.6
273.1907	15.6
275.32886	32.3
276.08316	10.0
277.37201	4.8
279.49765	14.0
281.29758	38.1
283.37277	21.9
285.25247	13.9
287.16983	12.9
288.34528	10.3
289.21649	5.1
292.2782	7.8
293.35504	12.7
295.32773	33.1
297.36475	28.6
299.31705	49.8
300.25195	27.8
301.39401	3.3
303.2381	5.3
305.06738	30.4
305.77649	3.1
310.32404	16.8
311.22095	33.9
313.27539	34.7
315.20111	22.2
316.15906	35.4
317.18332	16.9
318.04752	4.3
319.41962	18.6
320.17712	5.5
322.33026	6.8
323.24442	23.4
324.24802	7.6
325.8923	3.2
327.02213	12.2
329.28171	66.1
330.24826	4.0
331.30447	23.3
332.41959	22.9
333.31842	18.4
334.29706	14.5
335.1666	9.2
337.21121	25.9
339.25305	28.0
340.1814	4.7
341.29309	43.6
345.32413	16.4
347.29691	23.8
349.33224	29.2
350.22711	13.4
351.45093	18.6
352.29321	6.8
353.28268	21.2
355.08691	12.9
356.54236	9.3
357.28821	52.0
359.24698	4.2
360.29495	10.6
361.39816	27.0
363.21045	8.0
368.37787	5.0
370.40564	10.7
371.26392	11.4
373.27386	39.0
374.26089	10.7
375.34195	39.3
376.29208	22.7
377.15851	11.2
378.28912	20.9
379.33368	31.7
381.3501	9.2
382.0665	7.9
384.60352	16.3
385.31744	86.1
387.03287	64.3
389.14935	21.4
390.33322	8.5
391.30103	24.1
393.04944	10.1
395.17377	3.4
399.24844	7.7
401.46011	3.3
402.08984	12.0
403.17752	35.8
404.20544	21.6
405.25815	69.4
406.38144	3.8
407.93997	30.9
409.83459	41.7
411.35306	51.4
414.32135	16.2
415.16635	8.1
416.31638	18.1
417.47433	141.8
418.50424	9.8
420.09921	58.9
421.0253	105.8
422.651	16.4
424.02933	10.9
426.05191	25.3
427.30557	29.9
428.80536	93.5
429.51877	10.8
430.20377	15.6
431.30945	56.5
433.08798	7.7
434.39853	4.4
436.13617	6.8
437.08652	11.2
438.30814	11.1
439.27975	27.7
440.58926	30.0
441.39432	17.8
442.23535	47.3
443.78986	36.3
445.24954	131.4
446.27075	66.9
447.32001	198.9
448.3739	28.4
449.5105	31.2
451.35294	13.5
453.12537	11.1
457.41669	8.2
458.40558	5.2
459.31992	67.7
460.59735	13.3
461.31546	103.8
462.25467	55.3
463.20923	78.5
464.13422	13.3
466.04886	9.3
467.0434	13.4
469.51816	66.8
470.3179	74.2
471.409	21.8
473.1481	18.5
475.09085	15.5
477.23917	8.1
478.28891	13.3
480.34964	15.0
483.95126	14.0
487.34338	739.1
488.33087	314.2
489.1723	10.3
491.11682	10.3
497.03226	1034.2
497.76651	21.1
501.00128	8.7
504.655	418.1
505.46344	744.6
506.50613	180.9
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IKD
PEPMASS=505.397491
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 70.087; sirius atomic difference: 6H, 1B, 5N, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IKD
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IKD
SCANS=2808
ADDUCT=[M+H]+
EXACTMASS=504.390191455078
FORMULA=N/A
SPLASH=splash10-052k-0013930000-ee0a777e11f4fb61072a
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap Velos
IONIZATION=ESI
CHROMATOGRAPHY=LC
105.02377	5.5
111.0451	4.5
112.96524	6.7
121.05966	9.2
123.01815	11.0
125.17751	5.6
132.94525	8.1
134.09454	4.2
137.94142	7.8
143.02267	12.1
149.10722	25.3
159.43274	7.2
173.13211	7.4
175.05128	9.3
178.09161	17.0
179.01053	5.8
182.91827	3.4
183.58826	7.0
184.93419	4.1
187.3604	6.2
191.17902	4.0
193.27986	15.9
198.01691	7.8
198.78069	6.4
203.11403	26.7
204.1333	2.0
205.00122	11.3
207.0975	6.0
209.1765	4.0
211.78601	2.9
213.06436	7.2
216.28894	2.5
217.0146	5.5
219.05548	23.3
223.13806	5.0
234.99353	4.2
237.94553	4.3
239.11517	9.7
240.05792	9.1
241.02191	5.1
243.33432	5.1
245.1362	26.7
249.35977	22.7
251.0481	7.7
251.93805	7.0
253.10806	19.8
255.33716	12.0
256.36426	6.6
259.77075	5.4
261.20618	23.1
263.05545	7.6
265.27573	14.1
266.74561	21.5
269.01212	37.3
270.29666	22.5
271.12671	40.5
275.18604	7.9
277.25241	18.6
279.18222	5.6
281.37625	8.2
283.07211	11.7
285.0307	26.8
287.25653	21.0
287.93246	5.4
291.46594	3.3
292.43954	7.1
293.52255	24.4
297.26508	25.0
298.06171	20.1
299.06247	13.3
300.03149	14.9
303.05676	10.0
304.25549	12.5
306.92535	8.0
311.56116	42.4
313.19818	10.8
314.36597	10.0
317.09164	6.8
319.35538	15.2
320.71457	32.5
321.46411	6.7
322.6626	56.4
324.09427	3.6
325.03543	12.9
329.28134	27.6
330.19382	32.2
332.23441	25.8
333.43866	12.8
335.18826	16.0
338.05371	7.1
339.37158	3.8
341.29086	7.0
343.24927	15.0
344.10477	6.3
345.22357	34.6
346.3483	19.7
347.29764	19.5
349.20468	26.2
351.15875	26.4
353.19345	5.2
355.32886	35.2
356.13513	28.3
357.21832	23.2
358.05847	7.3
359.32648	19.3
361.29459	13.8
362.31561	7.9
363.19275	17.7
365.13641	10.2
367.30103	13.5
369.97055	22.4
371.28488	36.1
372.45517	22.3
373.16681	84.3
374.08859	6.3
375.26208	57.3
377.28668	17.0
378.3425	10.0
379.15765	7.5
381.35876	22.9
383.09802	9.3
384.05881	16.7
385.0621	6.4
387.2446	13.5
388.26498	5.9
389.74316	19.7
392.79071	40.6
394.14764	18.4
399.24652	80.5
400.20285	19.7
401.16315	45.8
402.46805	6.6
403.17557	22.0
404.65259	16.9
405.81049	4.2
407.20337	3.3
409.32892	37.6
410.26642	11.5
411.1358	60.1
412.25974	11.4
413.66138	34.2
415.40378	23.7
417.30331	50.4
418.95193	24.5
420.14429	65.1
421.09109	114.5
422.07718	65.7
423.06259	38.0
424.24622	13.1
425.35675	10.8
426.30264	9.7
428.38065	17.3
429.44339	37.2
431.19244	18.7
431.93481	8.9
433.37393	16.7
434.17551	8.2
436.3266	14.1
437.12466	4.0
438.30865	13.4
439.44458	33.5
443.27039	59.4
444.5538	53.6
445.39142	148.2
446.25659	109.2
447.18909	244.5
447.86444	28.4
448.46707	24.1
449.2579	17.0
450.23062	10.2
452.27405	3.9
456.33926	6.0
457.35971	5.6
460.52652	50.6
461.36511	56.6
462.52042	29.2
463.2547	36.7
464.26648	6.6
465.1409	18.3
468.08301	32.1
469.54547	43.6
470.34564	19.8
471.25568	48.2
475.04886	14.4
476.92413	21.4
478.66095	13.9
482.22696	13.6
483.09335	12.7
486.28098	6.5
487.46646	518.1
488.448	245.3
497.04617	751.0
497.96078	17.7
504.50491	302.9
505.38861	965.9
506.47839	253.3
518.07172	21.4
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IKE
PEPMASS=505.397858
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 70.0874; sirius atomic difference: 4C, 10H, 2N, -1O; buddy atomic difference: 4C, 10H, 2N, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IKE
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IKE
SCANS=2809
ADDUCT=[M+H]+
EXACTMASS=504.390557666016
FORMULA=N/A
SPLASH=splash10-0a4s-0012920000-2f3cf48cfcb358edf1a2
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap Velos
IONIZATION=ESI
CHROMATOGRAPHY=LC
123.26007	9.1
125.0835	3.3
134.09982	4.2
143.19415	9.1
147.04729	13.3
151.10257	8.0
153.06049	3.9
156.68362	4.6
161.08746	7.5
164.14886	2.8
165.2291	5.3
178.12216	4.0
179.18011	4.8
181.28809	11.9
190.08698	13.1
191.15585	13.2
192.98297	3.3
195.02448	10.9
197.14062	9.0
209.08383	7.9
210.09799	6.9
211.22385	17.2
217.91702	2.6
218.96243	6.1
221.05875	5.6
223.22641	6.0
224.10696	4.9
225.14249	5.0
227.00424	5.1
246.98538	6.1
249.01733	4.2
251.14789	9.1
253.37958	7.5
255.11667	13.9
263.18314	18.4
265.0903	23.3
267.2395	8.5
268.17648	5.5
269.23676	11.2
271.11145	9.0
277.35495	9.3
279.25754	32.3
279.89734	5.0
281.203	38.3
282.18625	7.5
284.19397	7.9
285.09723	12.1
289.35919	9.7
293.36905	16.6
295.20868	6.7
301.10086	9.8
307.14954	16.8
311.01904	31.8
313.32181	6.4
313.97992	7.3
315.22809	21.6
317.83768	26.2
319.26932	28.2
321.22305	3.3
323.12015	20.2
325.30682	21.1
329.28384	8.2
330.952	4.2
335.12851	12.1
337.17508	4.1
339.63156	3.5
341.24408	7.4
343.12784	13.0
345.17874	9.8
347.29251	26.2
349.14191	10.5
354.00497	3.6
355.04724	13.1
357.23279	9.0
359.76086	9.5
361.34082	18.5
363.06366	5.5
366.26083	5.9
367.21878	19.7
369.11063	13.3
370.17352	9.7
372.07397	8.7
373.26224	19.0
375.03955	15.5
377.27011	7.0
379.12674	6.5
380.1944	10.2
385.42337	3.8
387.13498	8.6
389.2482	5.6
391.28641	43.7
393.35797	14.1
399.08905	24.8
401.15662	17.5
403.14795	15.3
406.44434	5.0
409.41409	7.4
411.345	24.9
413.10455	14.1
415.03619	19.6
417.30664	109.3
419.26294	23.8
420.05786	27.1
420.77441	48.0
421.57764	4.8
423.06091	47.8
423.90387	10.7
427.10406	5.7
428.62708	5.9
429.42642	11.5
430.33603	21.5
431.30325	27.1
435.47632	16.0
436.74982	9.2
437.8443	20.0
442.35959	22.8
445.33987	196.2
446.20612	17.3
447.34705	126.7
448.26614	2.9
449.09836	6.6
452.21429	6.5
453.30948	17.5
459.51178	32.6
460.52408	22.9
461.47302	39.0
462.26639	37.5
463.42389	22.4
467.18805	12.1
469.4834	81.1
470.46506	38.7
471.51666	14.3
473.44162	16.9
477.68286	19.6
478.60474	17.0
487.45959	292.0
488.41895	54.9
489.09366	17.1
490.38132	10.9
492.12787	10.7
497.12372	94.4
504.83704	89.8
505.50302	407.4
506.50558	55.4
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IKF
PEPMASS=505.398743
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 70.0882; sirius atomic difference: 4C, 10H, 2N, -1O; buddy atomic difference: 4C, 10H, 2N, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IKF
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IKF
SCANS=2810
ADDUCT=[M+H]+
EXACTMASS=504.391442675781
FORMULA=N/A
SPLASH=splash10-000j-0111910000-d696da01b104989415c1
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Ion Trap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap Velos
IONIZATION=ESI
CHROMATOGRAPHY=LC
111.04198	11.3
130.95978	11.0
133.14961	7.6
134.18633	5.0
135.07472	7.8
137.26715	16.0
137.99542	4.2
147.40704	13.6
151.1371	2.7
162.03223	4.8
165.02786	7.5
170.24135	3.5
172.17404	2.7
173.17691	12.1
175.08459	12.5
179.42589	4.4
185.20703	4.4
195.09262	5.3
209.13503	2.8
211.22653	6.6
215.11584	5.4
224.11847	3.9
235.13751	6.5
237.11041	8.8
239.18387	19.0
241.21222	3.0
248.1156	9.9
249.28772	11.3
251.36758	8.9
258.94678	3.9
265.15665	3.0
267.39511	9.1
269.27948	19.6
277.58984	4.3
283.01227	6.8
292.29614	6.3
295.23138	3.0
309.26065	13.8
311.5181	14.2
321.38318	2.7
329.28366	7.3
335.0986	10.8
343.13358	6.3
347.30057	7.4
351.28412	10.7
353.01007	2.8
355.28082	11.5
363.57501	12.7
364.3717	14.6
367.05469	6.0
386.44717	11.1
387.20795	5.0
388.1803	3.0
389.52377	26.5
390.51355	5.3
391.78897	7.1
392.43283	8.9
393.34268	17.2
394.34048	2.6
401.41266	6.5
403.42142	6.6
407.20398	3.5
408.52371	17.8
409.31973	13.9
411.01532	6.0
417.38687	22.5
419.7269	12.5
421.44537	12.3
427.06259	7.4
430.4444	13.7
431.42947	7.2
433.45813	3.0
435.97763	6.8
443.50375	29.8
445.30341	53.0
446.47675	50.4
447.38461	126.7
448.31488	31.6
449.45398	13.0
462.65637	36.9
463.45627	4.5
469.53018	50.5
478.59796	2.3
487.47787	354.7
488.45624	130.9
489.35791	18.2
496.95007	117.2
504.65689	84.2
505.54324	90.5
506.61859	43.9
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IKG
PEPMASS=505.398956
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 70.0885; sirius atomic difference: 4C, 10H, 2N, -1O; buddy atomic difference: 4C, 10H, 2N, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IKG
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IKG
SCANS=2811
ADDUCT=[M+H]+
EXACTMASS=504.391656298828
FORMULA=N/A
SPLASH=splash10-0zg1-0023940000-8d4c39da839f601d8316
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap Velos
IONIZATION=ESI
CHROMATOGRAPHY=LC
109.18682	8.8
111.08821	4.7
112.04044	5.8
120.83472	4.9
125.13716	5.9
132.26917	12.0
137.15189	25.8
138.06288	6.5
148.11029	3.2
149.12271	6.1
161.38437	19.0
163.1815	26.8
168.33563	5.8
169.13846	15.4
173.20728	4.7
174.07126	20.4
175.22537	14.8
179.19511	7.8
181.29515	26.1
191.15584	16.5
193.15829	6.0
195.37379	8.9
196.8927	3.7
199.25104	8.2
205.15871	4.7
207.02779	2.7
208.10788	19.6
211.25281	5.3
217.33957	16.9
221.05579	2.2
223.38098	8.7
225.0231	7.2
227.0336	4.6
231.41684	5.1
235.22989	33.2
237.08698	11.8
237.9422	6.2
241.13596	5.6
243.17532	15.4
245.09158	7.2
249.65472	4.2
250.45532	25.1
251.23944	16.1
253.08734	405.1
255.16815	14.4
257.50342	11.5
258.20316	9.2
259.22318	3.3
264.33792	6.9
266.88007	86.5
269.03717	39.9
271.17249	9.9
277.38278	17.0
278.47427	18.1
279.43497	10.1
281.14499	22.3
282.07678	17.5
283.18918	56.3
285.09576	6.4
289.22556	5.6
292.4884	10.1
293.09628	8.0
294.41367	8.8
295.26743	19.9
297.30496	13.6
299.12637	10.4
301.19495	19.9
303.22415	5.5
305.51645	10.6
306.24512	4.6
307.33505	7.0
309.2048	27.8
311.12555	30.5
312.09631	13.0
316.04782	19.3
317.14304	21.0
319.03586	5.5
319.97528	13.2
321.13861	20.0
322.3363	8.2
323.45935	26.0
325.42218	11.5
328.18964	9.9
329.2901	80.4
329.98837	21.8
331.25467	24.0
332.28436	5.9
334.07303	9.7
335.19794	14.6
335.98062	16.4
341.3699	28.2
343.2547	27.5
347.2944	17.3
349.29022	48.8
351.22165	19.0
353.42157	16.9
356.54279	10.7
357.34641	18.5
361.41269	16.7
362.97504	23.3
364.17844	4.4
365.27841	13.3
367.05249	67.3
371.11588	35.9
372.61011	5.2
375.42206	27.6
376.18256	10.6
377.29419	23.6
378.16312	7.5
379.92511	17.4
384.52191	25.5
385.48441	25.4
386.49445	34.5
387.15829	4.1
387.8584	6.5
389.09909	109.8
390.19244	22.6
391.02396	5.5
393.19247	30.3
395.35822	29.7
398.95679	7.3
403.27924	14.6
404.11746	39.2
405.34589	24.6
406.53824	19.2
409.46408	9.1
411.29391	18.7
414.5108	18.2
415.42203	6.6
416.22839	16.5
417.3038	75.4
418.40228	4.2
419.9248	41.0
420.86404	13.7
423.24756	66.0
427.36084	23.4
428.93475	29.1
429.54034	11.7
430.75928	22.7
431.63364	98.6
433.29172	12.6
434.35452	11.5
435.3584	16.8
437.23471	6.6
438.341	35.7
439.21762	20.9
442.42242	26.1
443.3653	23.7
444.28503	50.5
445.35376	264.8
446.56638	197.7
447.19656	141.2
447.94928	69.3
449.26361	52.5
451.55414	2.0
459.42191	72.3
460.27524	23.5
460.88895	2.7
462.93909	40.0
463.58292	54.2
464.34567	38.6
465.24234	25.6
467.42624	3.3
469.41168	76.2
470.19437	26.5
471.52036	15.7
473.3595	11.8
474.97964	18.4
476.13892	12.9
477.35675	13.4
478.47644	18.0
479.56079	4.5
486.43082	90.3
487.43991	621.3
488.39749	192.6
489.55786	18.7
491.84781	7.8
493.60291	7.8
496.90442	328.6
497.52768	176.3
501.70367	21.2
504.46814	838.4
505.4382	629.1
506.56705	132.4
518.08533	9.1
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IKH
PEPMASS=505.398956
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 70.0885; buddy atomic difference: 4C, 10H, 2N, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IKH
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IKH
SCANS=2812
ADDUCT=[M+H]+
EXACTMASS=504.391656298828
FORMULA=N/A
SPLASH=splash10-052s-0023930000-65208cc577ab2d95bf7d
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap Velos
IONIZATION=ESI
CHROMATOGRAPHY=LC
99.05962	8.3
100.2473	2.4
109.22553	20.9
115.08387	8.1
117.09399	4.9
121.06565	5.4
122.9968	25.4
127.0223	4.5
133.15263	11.9
137.00441	13.2
138.03278	3.4
139.11966	16.0
141.09973	13.7
144.17999	4.9
149.13286	4.7
151.18179	9.6
153.2715	3.7
155.11957	6.2
157.18938	4.0
161.03287	5.3
163.12579	7.5
164.02658	12.5
165.15645	12.1
167.15909	11.6
168.16292	13.9
170.02512	3.9
171.008	6.8
173.07869	8.6
175.0768	20.1
179.05426	15.6
180.19528	19.2
181.19237	6.8
182.20135	7.0
182.86752	5.4
187.12445	9.0
191.11456	7.6
192.22153	12.0
193.11099	20.8
194.99442	20.9
196.10806	17.4
197.03949	7.4
199.1781	24.5
203.09775	20.4
203.83759	7.1
205.17142	12.0
207.29951	20.9
208.23083	27.9
209.21085	4.8
210.14987	5.4
211.01114	10.7
213.54471	8.3
215.15736	20.1
216.15991	10.3
217.25143	10.0
218.98581	9.6
220.94351	20.2
225.03561	3.2
225.66418	5.0
226.38776	9.2
227.1232	34.9
228.27039	3.4
233.07678	35.8
235.38861	36.8
236.36023	5.9
237.22882	29.7
238.44876	4.7
239.06876	32.4
242.14526	15.1
243.3927	12.0
245.40521	16.1
247.11774	10.2
248.95642	27.8
250.19269	7.9
251.17114	16.7
252.2468	6.4
253.14365	11.9
254.19427	13.8
255.24301	13.6
256.19534	38.1
257.14008	17.0
259.31888	7.6
261.15619	33.4
262.18549	38.0
263.13348	9.6
265.1821	16.2
266.28348	38.5
267.49838	6.9
269.11804	5.6
269.71887	9.9
271.22562	25.2
275.04559	4.3
277.38593	33.2
278.233	7.0
279.12683	45.7
281.22815	14.1
282.39642	10.6
283.04575	19.3
284.21646	10.3
285.073	9.0
286.13431	22.7
287.25961	21.5
288.15897	5.6
289.06317	15.4
291.21527	32.4
293.09116	11.0
295.25162	30.3
296.08566	10.5
297.3576	10.6
299.28516	20.4
300.4306	45.3
301.26315	15.3
302.14532	5.4
303.2847	17.6
305.07108	44.8
306.12296	5.1
307.34131	19.8
310.34592	5.8
311.5127	25.3
313.06598	5.3
315.11108	7.8
316.34741	4.9
317.24442	32.3
318.28415	5.7
319.24316	40.8
320.08633	4.9
321.12592	72.8
323.27725	30.1
324.29135	5.5
325.38019	13.8
327.00748	10.6
329.2868	62.9
330.22299	22.2
331.18378	43.0
332.34189	30.0
333.23273	50.4
334.21713	25.6
335.37714	22.4
336.04868	3.9
337.18839	19.1
337.85379	25.4
339.38593	9.4
341.19116	51.6
343.2132	34.6
344.2149	17.4
345.30719	32.5
346.14551	14.6
347.29962	34.2
348.12527	2.6
349.21481	33.3
351.45581	16.0
353.13376	6.0
354.42163	7.5
355.34219	8.4
357.21558	10.0
359.25531	16.6
361.3331	27.7
362.5079	6.7
363.1824	35.4
365.26138	45.1
366.74002	4.3
367.45886	9.3
369.53748	9.9
370.32574	9.2
371.43445	6.1
372.5264	15.6
373.39182	35.9
375.19412	94.9
376.16934	27.4
377.18329	54.1
379.22791	13.1
381.48395	6.3
382.21127	16.5
383.20602	14.7
384.09314	2.6
386.01242	20.6
387.29251	15.6
388.0687	4.1
389.20844	3.2
391.14465	70.7
391.99896	11.6
393.1265	65.9
394.15683	10.5
395.17178	10.0
396.02362	3.2
398.72723	6.3
399.36923	20.1
400.2796	3.2
401.36377	52.2
403.3866	69.9
404.29141	9.6
405.23962	65.4
407.23801	38.7
409.39258	12.8
410.45139	10.1
411.32053	19.3
412.31879	17.8
413.52158	17.6
415.33319	33.2
417.38589	283.8
418.3295	32.3
419.25345	30.2
420.09988	59.3
421.09589	58.6
423.13	66.3
424.16486	19.3
427.24814	22.4
429.39984	47.7
431.29047	80.0
432.13388	7.0
433.32892	21.7
434.39304	4.2
436.4668	19.2
437.19238	5.4
439.35367	10.5
440.9549	3.0
441.86179	6.5
442.60028	2.8
443.59064	89.4
445.29068	376.7
446.51041	58.0
447.27002	323.1
448.16678	21.3
450.3143	5.3
451.51855	26.0
452.27527	10.2
452.94867	2.6
454.65051	7.3
456.26318	6.9
457.43033	15.7
459.48041	57.3
460.3916	57.7
461.32413	135.4
463.31033	47.1
464.53915	60.2
465.3457	1.6
467.16449	17.8
469.28537	100.2
470.24341	46.5
471.22388	21.5
471.94583	3.9
473.50488	20.6
477.28992	11.0
478.83969	7.9
486.7016	91.0
487.3587	1014.6
488.22104	305.3
489.0694	36.4
490.29959	7.1
493.47894	6.4
495.5864	17.8
496.82587	123.3
497.52002	57.5
499.50769	21.8
503.35468	3.6
504.47049	562.8
505.43323	809.4
506.39288	176.3
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IKI
PEPMASS=505.399292
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 70.0888; sirius atomic difference: 4C, 10H, 2N, -1O; buddy atomic difference: 4C, 10H, 2N, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IKI
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IKI
SCANS=2813
ADDUCT=[M+H]+
EXACTMASS=504.391991992188
FORMULA=N/A
SPLASH=splash10-0k9b-0012940000-99520366b9ccd6f748c8
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap Velos
IONIZATION=ESI
CHROMATOGRAPHY=LC
111.25671	6.0
117.36336	8.1
123.07874	15.1
126.10618	6.6
132.19995	11.0
135.11446	6.6
136.08261	4.1
137.17041	13.7
138.92551	7.0
146.19112	3.4
146.98981	3.2
155.20728	7.0
163.98357	2.9
165.16562	6.5
174.24728	26.0
175.22241	16.8
177.20403	7.0
181.18082	7.4
183.34364	11.8
185.25459	5.7
185.97653	13.5
193.10622	22.4
208.07516	9.0
211.32471	19.1
218.07449	11.0
223.35095	26.0
225.42734	17.8
227.35925	7.5
237.2356	28.2
241.17764	3.1
244.01364	10.9
245.2182	8.6
247.293	10.4
247.9342	2.9
249.3779	6.6
251.29803	29.3
253.09833	85.0
255.1676	12.9
259.28784	12.6
261.0878	49.4
262.4856	36.8
263.20898	23.5
264.27771	15.7
266.24847	94.0
267.05429	20.5
269.246	10.5
271.23279	18.5
277.27621	3.7
278.34805	11.0
280.65274	28.5
282.27701	14.3
283.10245	23.4
285.35141	2.8
287.2113	24.5
288.24249	11.1
291.33768	18.7
293.19873	9.3
300.37222	4.2
301.18442	8.8
303.19937	17.9
303.85504	4.2
305.16849	13.5
306.26755	3.3
307.26413	7.9
310.2977	8.0
313.18665	24.0
317.38559	20.7
321.37595	13.2
322.58713	30.8
323.21539	12.4
325.36328	4.3
328.27206	8.4
329.27832	87.8
330.37042	3.9
331.24265	13.8
332.24896	13.2
333.13412	9.1
334.34592	3.5
337.19449	2.7
339.29156	15.2
341.44357	31.9
342.06161	9.0
344.03137	7.6
344.98846	17.0
347.28738	42.2
349.46329	9.2
350.25848	4.6
351.37054	18.9
352.26202	15.0
353.17792	9.5
354.3837	8.0
355.39658	24.5
357.08923	43.4
359.21576	16.5
361.23688	17.3
363.38474	23.3
364.9025	103.4
365.88995	8.3
367.35883	11.2
369.03732	3.4
371.12555	2.9
372.30234	6.5
373.12985	17.3
374.38406	7.0
375.65427	4.4
378.37067	14.2
379.52341	20.1
383.09161	9.5
385.34027	24.3
386.7937	125.3
388.02353	29.2
389.13974	49.9
389.9606	6.6
391.37628	9.5
393.29865	24.7
394.28168	10.5
397.65726	10.7
398.48471	16.5
400.89124	4.1
401.84186	11.0
403.03293	3.2
404.33917	6.9
405.61407	18.4
406.3501	17.6
407.22964	27.3
409.48694	27.9
412.42255	9.6
413.21521	10.3
415.35358	3.9
417.26993	29.9
418.00232	17.0
418.90439	21.2
420.0498	75.5
420.96069	48.3
421.62311	6.8
422.94189	89.7
424.07654	37.1
425.05914	19.2
426.44659	8.4
427.27664	11.7
428.4162	37.1
429.06052	28.6
430.15768	62.3
431.06635	22.0
431.86542	2.8
433.45441	6.7
435.31573	8.8
437.29001	68.4
439.08731	11.5
441.78708	16.3
442.94769	28.1
445.11673	447.8
446.53308	186.6
447.25885	287.2
448.00012	119.7
449.28601	47.2
451.52515	11.9
454.49622	8.9
459.72449	4.8
461.10025	63.2
462.0397	13.5
463.25937	37.8
464.48367	30.9
466.97253	34.7
469.21246	142.0
470.03604	27.5
471.4213	30.2
474.24933	7.0
475.20731	3.2
476.69931	13.1
477.63379	4.3
478.57172	29.5
479.64908	16.5
483.20374	17.1
487.29068	667.2
488.21579	77.9
488.91748	81.2
493.19666	10.0
497.01385	448.1
498.39673	10.1
501.19919	2.5
504.59125	1022.0
505.47397	693.8
506.48297	187.1
518.17712	17.6
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IKJ
PEPMASS=505.4
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 70.0895; sirius atomic difference: -1C, 2H, 4B, 4N, -1O; buddy atomic difference: 4C, 10H, 2N, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IKJ
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IKJ
SCANS=2814
ADDUCT=[M+H]+
EXACTMASS=504.3927
FORMULA=N/A
SPLASH=splash10-052s-0123920000-203d7c4f2e1a8eb59558
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap Velos
IONIZATION=ESI
CHROMATOGRAPHY=LC
104.95098	6.7
109.17052	4.0
111.16089	12.7
113.30104	4.1
118.15733	9.3
123.04921	51.4
124.05817	6.7
129.45703	4.9
131.06833	6.8
133.11641	37.4
133.89206	7.1
137.04843	15.1
138.36581	9.2
139.03337	19.6
140.10789	7.9
147.07387	7.9
151.14645	16.5
155.18976	4.9
157.10023	5.1
159.1781	13.3
163.24893	11.7
166.98906	6.6
168.1304	3.6
169.13049	9.5
171.14374	13.7
173.06061	3.4
175.3089	17.3
177.14865	9.0
178.23341	10.1
179.05078	12.2
181.34183	7.6
183.151	15.4
185.19055	2.6
187.32283	9.6
188.1384	4.1
191.10458	14.4
192.20496	6.2
193.44788	6.7
194.10831	6.8
196.07669	6.1
197.24742	16.4
199.15706	5.6
201.27916	8.9
202.12469	7.7
203.3432	9.8
204.02927	4.6
205.16376	9.1
207.21173	29.8
208.83731	13.4
210.56227	15.5
212.078	4.3
213.04742	28.5
216.14749	12.3
216.97852	21.8
219.19226	12.4
221.01758	25.1
223.08652	17.1
225.008	6.0
227.28586	14.6
227.9389	13.5
231.02725	16.8
232.24057	8.4
235.16415	14.1
237.30841	7.6
239.08337	13.6
241.32364	4.0
242.19757	2.1
244.24997	10.0
245.17386	13.0
246.7785	8.7
248.20181	16.2
249.07629	36.0
251.10403	11.0
252.16245	12.4
253.1503	60.3
255.18396	15.6
257.17636	20.7
260.27274	10.2
261.16895	8.7
262.1391	17.4
262.98453	15.0
264.36609	10.3
265.26724	20.5
266.29437	29.6
267.25275	23.4
268.27316	27.0
269.36569	5.0
270.33936	8.5
271.22247	32.3
272.04599	3.9
273.09875	22.2
274.15912	10.3
275.11975	39.1
276.92734	42.6
277.60938	3.5
279.05624	7.8
280.10678	10.9
281.1517	7.1
282.08807	7.7
283.13797	42.6
284.52826	20.9
285.41977	7.7
286.17999	10.7
287.16098	9.8
288.20398	2.5
289.08322	13.5
291.38403	32.8
293.21246	22.3
295.24146	5.7
297.08469	46.0
299.06943	12.9
300.32907	33.6
301.2131	14.0
302.47833	12.7
303.08673	9.3
305.11838	13.2
306.27573	16.8
307.22296	38.5
309.23773	29.6
311.40842	15.8
313.20956	8.9
314.23926	3.9
315.50012	7.8
316.17874	9.5
317.35468	46.9
318.3884	7.6
319.24115	76.0
320.31812	8.5
321.39011	2.1
323.01093	15.5
324.19339	9.7
325.2457	25.4
327.17755	7.8
329.29025	32.2
330.63132	32.3
331.28256	17.1
332.23792	29.6
333.16315	34.3
334.34949	6.1
335.09192	14.0
336.18863	4.2
337.18689	9.1
339.42523	5.1
341.24887	10.7
342.41617	4.8
343.17355	9.3
345.22913	49.7
347.29886	36.0
349.29507	29.6
351.3219	29.8
353.21167	27.6
355.16638	12.2
357.31946	6.2
359.28503	9.1
360.32516	16.0
361.21646	25.2
362.25906	16.9
363.53885	33.7
365.20898	46.0
369.12311	30.1
369.88452	16.4
371.2178	25.3
372.4371	5.6
373.3092	29.5
374.21912	5.5
375.21289	35.7
377.24643	95.3
379.49738	5.4
381.22931	20.6
382.50964	8.7
383.23615	27.3
384.18417	10.9
385.16779	8.8
387.22198	106.9
388.00928	12.6
389.19736	25.7
391.26456	70.6
393.16177	49.1
394.39355	11.5
399.13751	25.0
400.14053	16.0
401.24789	26.4
402.22934	10.0
403.41803	7.3
404.71362	17.3
405.38138	34.5
406.77127	33.9
408.26566	11.3
409.2009	11.2
411.16379	40.8
413.08896	3.4
415.45197	19.6
416.67322	34.8
417.48102	134.0
418.6265	29.8
420.1358	29.3
421.07779	48.1
422.12292	11.5
423.13184	66.1
424.11469	27.9
425.36984	11.4
426.01508	8.5
427.71237	10.3
428.55743	37.7
429.31592	59.7
431.22556	92.4
433.21057	12.5
435.99063	3.1
437.6434	19.5
438.52692	7.2
441.23807	21.1
442.38144	19.0
443.37665	43.7
445.20456	303.7
446.17856	56.6
447.22656	269.3
448.34964	16.1
449.53894	42.0
451.23602	29.7
452.19119	6.6
454.41263	10.3
457.1792	16.0
459.30286	123.4
460.28622	20.5
461.30396	113.0
462.35962	50.8
463.21927	43.8
464.19846	11.1
465.19489	7.5
467.12079	15.5
469.30084	73.1
470.18814	50.2
473.39005	10.5
474.18066	13.6
475.21841	31.1
477.3381	43.9
478.09418	12.9
485.42865	4.6
487.32047	854.1
488.3519	244.0
489.26227	31.2
496.90683	107.4
504.46973	467.8
505.3916	500.7
506.50897	99.3
528.30518	15.9
667.42047	9.1
719.93042	4.7
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IKK
PEPMASS=505.400085
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 70.0896; buddy atomic difference: 4C, 10H, 2N, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IKK
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IKK
SCANS=2815
ADDUCT=[M+H]+
EXACTMASS=504.392785449219
FORMULA=N/A
SPLASH=splash10-052s-0012930000-097710eb58b59febca98
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap Velos
IONIZATION=ESI
CHROMATOGRAPHY=LC
99.11546	22.7
109.19943	28.7
115.30704	13.2
138.168	23.7
145.14948	25.4
149.12097	48.0
170.07202	67.5
178.98703	38.5
181.22276	45.2
186.26868	8.4
191.14917	21.6
201.23492	21.4
204.54457	10.6
209.40051	41.4
211.04443	23.4
215.43512	43.0
221.2489	29.8
225.25339	68.4
231.14413	9.7
232.37033	10.8
232.97913	15.1
236.66901	19.5
239.28275	12.4
244.91513	53.9
246.94095	43.6
251.0582	37.0
257.18677	34.4
259.24088	65.8
263.1553	52.6
268.34998	24.5
270.09677	8.9
274.27982	16.8
283.11362	69.4
285.09561	29.6
301.07864	14.4
302.16144	22.7
308.48868	16.3
309.15405	28.9
311.1463	38.0
319.31882	7.1
323.02698	16.8
329.28049	18.0
330.6626	14.5
331.3299	32.9
332.07028	10.5
336.08908	20.9
341.4505	26.5
343.01138	28.0
347.28711	74.6
355.33493	44.1
357.06494	90.2
359.08121	35.8
361.16638	61.8
362.00247	39.1
363.54449	36.7
365.08936	71.9
366.23685	19.1
370.90668	24.6
373.44275	56.1
375.58954	26.7
376.28665	25.6
377.17648	21.2
379.31577	23.3
385.21719	53.8
387.103	14.7
388.24268	62.0
395.17905	12.2
397.4585	12.4
405.58569	30.4
409.27515	8.4
414.4577	64.2
417.28027	93.4
418.19476	33.6
420.26617	29.9
421.1553	148.2
423.05148	125.6
423.73776	49.1
428.3259	41.9
429.46777	8.1
431.22339	109.7
434.49045	26.8
437.51279	10.4
442.08282	17.5
443.21109	75.9
444.03281	10.0
445.1181	199.7
446.00641	133.5
447.34329	239.9
448.10956	50.9
448.84323	28.4
450.37833	69.3
451.49924	45.6
459.27087	148.0
461.21265	29.4
462.44962	23.8
463.28763	18.4
468.11938	35.1
469.42114	59.9
473.21832	70.7
474.42688	23.6
477.49432	18.4
478.59265	20.6
487.48685	663.5
488.38577	435.5
489.00449	31.7
497.08026	516.5
498.14508	11.7
498.92734	33.0
504.51678	369.2
505.43127	705.1
506.26688	236.5
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IKL
PEPMASS=505.400024
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 70.0895; buddy atomic difference: 4C, 10H, 2N, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IKL
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IKL
SCANS=2816
ADDUCT=[M+H]+
EXACTMASS=504.392724414063
FORMULA=N/A
SPLASH=splash10-052k-0012920000-d3615031304b4bb057ea
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap Velos
IONIZATION=ESI
CHROMATOGRAPHY=LC
115.20902	150.2
151.04022	30.3
163.09839	17.8
165.04861	34.0
189.23264	117.5
193.10782	23.8
216.59109	77.0
224.96542	35.6
227.29419	20.7
233.05801	17.9
243.27902	46.0
245.12082	79.4
247.53329	17.6
254.19034	127.6
270.35089	42.8
277.33411	38.7
281.26807	35.4
283.18265	45.4
309.18939	34.7
321.14001	42.9
329.28506	160.5
335.25122	32.1
337.06586	29.4
347.28751	23.8
349.21359	171.8
355.09348	79.4
361.66031	52.5
363.0455	24.8
365.29633	119.5
371.26895	90.3
376.15045	24.1
377.26862	86.0
379.06247	145.1
386.35226	98.7
388.2666	27.9
402.10031	26.3
417.41721	123.9
421.04996	140.6
421.6608	130.3
425.30948	25.4
429.31189	68.9
431.02222	23.5
443.392	50.3
445.14597	435.6
445.99982	57.2
447.07053	260.8
448.35596	45.5
449.23981	103.8
451.30667	20.6
460.90784	54.3
462.18707	90.2
464.30585	48.1
469.45557	91.3
470.49503	248.4
473.57629	26.7
487.46353	1072.8
488.39786	183.0
496.96454	378.6
497.58432	216.3
504.36725	179.0
505.39307	633.9
506.40433	228.3
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IKM
PEPMASS=505.40036
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 70.0899; sirius atomic difference: 4C, 10H, 2N, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IKM
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IKM
SCANS=2817
ADDUCT=[M+H]+
EXACTMASS=504.393060107422
FORMULA=N/A
SPLASH=splash10-0pbj-0023960000-b014790b6ea01c2f5c2f
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap Velos
IONIZATION=ESI
CHROMATOGRAPHY=LC
101.03498	5.7
121.16814	16.7
123.95013	6.0
132.67899	15.4
139.14661	6.4
163.21423	5.0
170.2059	6.8
171.09366	19.8
172.17998	12.5
174.16927	36.7
175.25552	9.8
175.91115	28.4
181.25241	6.2
188.97787	9.0
201.938	14.6
205.08939	6.6
207.16641	24.7
209.62997	15.8
211.03897	56.6
213.22693	5.1
221.04565	15.2
228.30215	46.5
229.66302	21.1
235.1683	14.2
237.27808	3.8
238.33401	15.2
239.27213	32.7
244.35068	13.1
249.1528	46.5
252.09564	37.0
253.03384	58.6
255.34848	15.1
256.27518	15.0
261.10031	5.3
268.91125	19.3
270.91965	15.2
273.11063	6.8
279.35233	14.8
280.04401	6.3
281.02139	13.3
282.9411	15.8
287.42023	22.3
289.25955	10.1
291.1196	4.2
293.26785	58.6
297.1008	13.9
299.30219	7.3
300.94885	5.0
305.09729	17.2
306.78311	34.6
309.25806	7.8
317.60309	14.2
319.19095	16.8
323.27536	29.2
328.47559	5.1
329.28952	64.2
330.02588	10.2
331.34937	24.0
335.41092	5.5
341.01935	15.4
346.0834	18.5
347.28818	32.5
348.16791	6.9
350.92456	34.8
353.10138	16.2
357.20593	39.6
358.27277	67.3
363.09515	44.7
364.98239	30.6
366.26669	11.7
367.28644	21.6
368.72586	60.9
370.17575	22.0
373.35077	19.8
375.23691	59.9
377.41846	32.8
379.53354	12.8
385.15976	29.4
386.77045	93.8
387.75906	77.0
389.27362	174.3
390.4342	50.7
393.2179	14.7
395.11984	12.9
400.20462	22.2
401.3436	29.9
402.37006	8.6
404.16599	55.7
406.10944	12.4
407.56799	12.6
408.32236	5.4
409.03238	29.2
411.24371	68.5
413.2767	19.9
417.35172	48.0
418.28781	27.9
419.75302	139.9
420.36221	20.6
421.06912	104.8
422.1618	45.0
423.13461	26.4
424.19879	54.7
428.0947	27.8
428.97244	23.3
429.71051	15.8
431.14807	35.1
437.10239	32.9
438.02872	15.4
439.40036	13.5
443.85034	38.7
445.09885	267.5
446.20261	66.2
447.03467	151.5
448.11475	113.7
449.11972	24.6
455.5174	11.5
459.0618	24.2
461.1438	35.8
462.42133	29.3
463.71497	117.6
468.3555	11.5
470.12225	46.5
475.36765	25.2
476.52042	11.8
477.45169	17.8
478.57092	34.9
486.62711	8.3
487.30795	416.0
488.31995	325.7
491.38831	11.2
497.15891	298.0
504.68222	740.5
505.37152	900.0
506.31714	528.7
507.48541	16.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IKN
PEPMASS=505.400726
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 70.0902; sirius atomic difference: 4C, 10H, 2N, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IKN
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IKN
SCANS=2818
ADDUCT=[M+H]+
EXACTMASS=504.393426318359
FORMULA=N/A
SPLASH=splash10-0019-0122910000-6a2ad9102387b08a650f
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap Velos
IONIZATION=ESI
CHROMATOGRAPHY=LC
106.97241	7.4
116.01302	41.7
123.0491	56.5
136.05707	6.6
142.91624	7.4
149.17914	8.2
151.13405	7.4
154.07823	13.4
172.21733	6.7
174.10019	32.5
183.02075	12.0
186.70059	12.3
191.04153	19.6
195.09152	39.2
200.08282	14.9
209.03664	15.0
218.90436	35.7
220.86688	8.5
222.45172	18.1
235.39584	14.6
236.11929	26.0
249.05045	21.0
254.32669	11.0
281.09302	158.7
281.97699	143.0
282.95267	169.2
284.40829	29.7
289.073	21.4
297.16882	11.1
299.29089	42.2
301.24548	19.6
303.20764	19.4
306.19894	40.5
315.08209	34.7
320.13794	11.0
321.09235	19.6
327.1861	18.4
328.17468	9.4
329.27997	10.3
339.79172	11.7
341.41156	26.4
343.05368	51.6
345.27908	30.6
347.29236	34.7
351.48175	4.7
354.05801	7.9
355.11108	17.9
358.21497	24.6
361.23718	12.4
363.25189	8.6
366.23248	26.9
371.45267	62.3
375.38016	68.7
379.2428	27.2
382.49216	31.4
388.15857	4.9
390.0932	45.6
393.5224	35.5
400.0498	20.7
401.31909	11.8
401.97037	6.0
403.45496	33.3
405.241	60.8
406.19333	27.2
408.3779	22.1
411.44598	22.5
416.14865	31.5
417.11649	164.3
420.95248	14.1
423.53577	83.9
424.27054	9.3
428.40442	11.2
429.3978	5.8
431.43762	20.6
432.05734	19.1
432.97296	16.4
435.31696	24.4
441.47858	9.4
442.30267	58.2
444.15567	28.7
445.61786	99.7
447.37021	103.4
451.48001	19.8
459.53799	97.0
460.33139	218.2
461.21555	35.8
462.21844	25.0
469.53275	55.2
470.76361	12.3
473.47977	30.0
476.13876	11.9
477.79263	11.2
486.52902	79.7
487.41159	372.3
488.32846	89.3
489.26288	217.5
496.88412	82.3
504.64117	151.6
505.50958	242.0
506.20639	24.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IKO
PEPMASS=505.400757
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 70.0903; sirius atomic difference: -1C, 8H, 1B, 2F, 3N, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IKO
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IKO
SCANS=2819
ADDUCT=[M+H]+
EXACTMASS=504.393456835938
FORMULA=N/A
SPLASH=splash10-000i-0123920000-745d02c0225165362326
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap Velos
IONIZATION=ESI
CHROMATOGRAPHY=LC
97.11562	6.9
99.20915	11.2
100.1116	12.3
108.01893	7.8
110.17271	26.2
113.08761	31.1
115.2133	11.2
115.99052	24.4
117.10156	11.1
118.1711	12.9
119.01457	14.5
120.01097	20.4
121.23776	7.1
123.17661	67.9
126.03851	11.2
127.15129	3.8
130.03598	9.7
133.02638	18.2
135.09398	26.0
137.24365	27.5
138.10336	5.3
140.32567	28.3
141.23848	15.1
143.22079	29.9
146.20894	2.2
147.22748	20.0
148.99086	29.3
151.19638	17.1
152.27594	15.0
157.01031	28.9
161.15263	24.6
162.2489	8.3
163.19855	17.3
165.47594	18.8
167.64175	11.1
169.09695	16.6
170.12396	13.3
171.09344	42.0
175.11203	32.2
177.3472	25.4
178.00079	19.5
179.13545	14.1
185.10117	39.8
186.0773	12.6
188.91855	40.8
190.00296	27.7
191.19066	14.1
192.36856	23.2
193.15953	48.1
195.13629	21.4
196.18988	4.2
197.15814	54.8
199.22589	8.6
200.28485	9.9
202.1479	11.4
203.117	5.1
204.32547	16.8
205.3226	12.1
207.14517	30.4
209.0661	12.0
211.00894	39.1
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213.35748	6.2
214.21445	10.5
215.12209	53.9
219.09619	20.1
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222.26846	7.2
223.14404	74.7
225.17343	28.7
226.13983	37.2
227.04172	32.6
229.13406	15.2
230.17154	7.4
231.19974	20.6
233.26022	28.9
235.15735	19.7
238.40207	22.1
239.22754	34.0
240.35818	4.6
241.31555	16.2
242.42139	19.9
244.25998	10.2
245.26279	32.7
247.29172	56.3
249.07669	53.2
251.21997	21.6
253.15244	58.4
255.20599	9.3
256.23325	21.8
257.35132	8.4
258.83682	20.0
260.25171	36.0
261.10477	16.4
263.17313	8.8
263.99234	13.8
265.35614	26.8
266.5181	54.0
267.31036	32.7
268.38867	12.8
269.32022	70.3
270.30637	24.5
271.18701	45.8
272.32495	6.0
273.2879	16.8
274.49152	38.5
275.22537	24.3
277.26926	29.2
278.24512	3.5
279.18219	40.0
280.50867	17.3
281.28452	28.3
282.36435	37.5
283.20798	53.8
283.95917	45.8
285.24823	48.8
286.08154	23.7
287.29471	25.2
288.07513	23.7
289.20941	26.5
291.25299	87.0
292.1026	23.5
293.21329	42.1
294.23853	14.3
295.26581	70.3
297.21149	13.6
298.27252	18.2
299.17111	35.4
300.26193	102.3
301.16681	18.6
303.50415	22.4
305.25629	87.8
306.14743	9.3
307.19931	30.6
308.08722	16.4
309.23334	7.9
310.24039	13.3
311.29407	55.5
312.3862	20.6
316.17929	8.8
317.28729	21.2
318.13663	37.8
319.1713	46.1
320.57034	15.1
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322.18936	4.5
323.10974	14.7
324.37039	5.0
325.31906	35.3
326.22	3.5
327.09726	14.9
328.21289	6.1
329.28384	37.6
330.25034	15.6
331.13766	24.6
332.24158	47.7
333.23456	78.3
334.30463	25.0
335.38062	35.0
337.30646	24.8
338.18494	7.5
338.83475	11.6
341.21942	29.6
342.27371	24.7
343.23288	6.0
345.22736	79.8
346.31116	5.9
347.29578	68.6
348.21011	17.6
349.32532	112.3
351.2236	36.8
353.2804	39.2
353.95428	5.7
355.2301	3.4
357.22574	13.6
358.32217	13.0
359.20392	31.3
360.3287	33.9
361.29697	77.1
362.20822	16.7
363.18317	31.8
364.3446	11.1
365.24603	14.7
367.31567	5.9
368.35544	7.5
369.41364	20.6
371.36572	36.6
372.25494	21.9
373.20279	10.5
374.43127	58.5
375.25131	150.8
377.37051	13.8
378.10956	5.1
379.35944	23.8
381.41129	30.1
383.27567	18.6
384.06015	23.7
385.38419	36.9
386.60117	101.6
387.4556	17.6
388.25443	4.7
389.3219	52.2
390.36194	3.2
391.21167	79.7
393.32315	36.8
395.30063	4.6
397.19974	11.0
399.63629	13.2
401.17102	66.1
402.7341	15.7
403.43054	88.7
404.36017	23.2
405.34857	91.8
406.60443	19.6
407.31039	64.2
408.11923	3.9
410.24103	9.1
411.37613	22.4
412.43448	4.5
413.62704	4.5
415.30688	40.1
416.23322	41.4
417.2468	149.7
419.14142	80.2
420.17523	36.8
421.24854	37.4
422.21219	12.1
424.39316	35.2
427.33243	25.8
428.25034	117.9
429.21979	88.1
430.33896	17.8
431.42551	49.9
432.10861	11.7
433.28607	62.0
435.40332	4.3
437.19589	8.2
439.29761	20.9
440.5014	11.8
441.54047	36.4
442.48389	35.3
443.38779	160.0
445.27649	375.3
446.45947	111.3
447.3074	315.5
448.40622	29.5
451.58438	9.6
452.44083	30.9
453.22546	2.6
454.14957	4.4
455.3855	16.8
457.25928	19.4
458.31256	17.8
459.45425	113.6
460.37503	116.7
461.43805	211.8
462.29507	22.1
463.35956	32.2
467.19547	16.9
468.34097	16.9
469.37369	249.8
470.28024	181.5
471.2836	22.6
472.44794	24.6
473.35297	35.8
475.28827	16.3
476.70337	6.9
477.45062	27.9
478.54565	43.3
482.98026	48.9
486.65616	261.0
487.39548	1637.4
488.31012	656.2
489.50668	51.4
490.43256	8.5
494.05786	35.0
496.66113	157.6
497.4357	27.8
499.75204	9.8
500.53427	4.1
504.49127	848.2
505.39771	1021.2
506.43744	173.0
507.27917	8.6
508.10233	18.3
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IKP
PEPMASS=505.400818
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 70.0903; sirius atomic difference: 2C, 14H, 2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IKP
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IKP
SCANS=2820
ADDUCT=[M+H]+
EXACTMASS=504.393517871094
FORMULA=N/A
SPLASH=splash10-0f7a-0022910000-7ea778e3fc25ca9d492f
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
123.073	17.6
125.1367	14.5
139.20837	21.5
140.22208	31.0
145.26396	14.2
157.24355	21.3
165.28836	8.2
167.0414	12.0
174.1568	10.7
175.16422	2.7
176.90015	4.1
182.24248	5.1
193.1958	17.4
199.08562	17.1
203.08072	11.2
205.18112	12.1
207.48312	26.9
208.26041	11.5
220.93121	2.2
223.35519	13.3
224.98404	50.4
229.8056	7.5
235.1088	6.5
247.21609	19.1
249.03619	5.2
251.20883	6.5
252.9938	125.9
254.98715	13.8
262.40765	23.4
265.34286	11.1
268.29828	4.2
269.12384	25.0
271.00388	17.5
273.9455	3.9
277.21024	9.3
279.14557	22.5
280.97739	10.5
282.25958	14.6
293.15012	39.0
298.25299	45.4
305.22418	9.2
307.14261	5.5
309.09528	10.7
319.5015	6.2
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323.26828	22.7
327.25574	35.6
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330.38614	9.0
331.48282	15.1
333.80701	3.6
335.21799	23.1
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339.25818	21.8
341.33035	14.8
343.35895	24.0
345.14816	9.6
347.29117	19.1
349.11914	9.4
351.29822	15.3
353.21475	3.2
361.19995	8.7
362.40192	13.9
363.55307	5.5
365.33057	3.5
369.27356	13.1
372.91901	3.3
377.35403	9.2
378.99927	40.1
384.50943	16.3
387.27078	16.0
389.04947	61.3
393.08157	31.4
395.28949	2.2
397.43985	15.3
399.44455	15.9
401.55539	3.7
405.79556	20.8
409.63635	12.8
410.46973	21.7
417.33023	68.1
418.3959	31.2
419.23746	33.1
420.08997	30.6
421.44189	16.2
423.50284	31.5
428.33347	44.4
429.50928	6.8
430.79617	26.9
431.52063	17.1
432.68951	10.8
434.04678	62.0
435.30545	23.6
436.01065	10.9
437.28564	30.9
444.39841	16.9
445.25098	24.3
446.1871	64.4
447.33859	224.4
448.07144	11.4
449.32489	16.7
454.69592	17.0
459.29276	40.6
462.34555	16.1
467.43036	9.1
469.52762	27.1
470.57245	53.0
471.34808	12.0
473.32443	37.6
475.49051	31.4
477.10117	18.9
478.3443	23.3
485.60135	6.2
486.56335	133.0
487.6308	382.9
488.49655	115.9
496.84433	115.3
504.48105	209.9
505.41486	89.9
506.87405	25.1
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IKQ
PEPMASS=505.400818
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 70.0903; sirius atomic difference: 2C, 14H, 2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IKQ
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IKQ
SCANS=2821
ADDUCT=[M+H]+
EXACTMASS=504.393517871094
FORMULA=N/A
SPLASH=splash10-0pba-0042960000-0516ba320039dc7ffd25
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap Velos
IONIZATION=ESI
CHROMATOGRAPHY=LC
99.47813	3.5
111.17738	19.5
123.24082	7.8
137.17642	11.4
138.04025	6.7
148.13214	16.6
149.01971	22.7
151.11073	39.4
153.08057	41.3
155.53699	15.0
165.05927	5.8
169.03011	8.0
171.17883	17.6
177.11456	7.7
183.18173	9.3
185.41891	5.0
197.22562	5.2
199.13925	23.1
201.19565	3.5
205.25836	7.1
206.1882	9.1
207.37723	19.0
212.142	6.8
218.3573	12.1
221.13535	123.0
222.11768	26.8
223.17047	24.6
224.38162	7.7
225.30304	14.0
227.33533	14.6
230.33762	10.9
233.22803	19.5
239.10214	33.4
240.13751	22.8
241.25	4.5
243.25052	3.9
245.00339	7.5
251.22269	10.0
253.14206	125.9
254.09073	10.9
255.28192	10.2
257.15686	14.9
259.24429	32.7
262.34872	8.4
263.05173	10.1
264.11987	3.8
265.35596	6.4
267.14618	62.9
269.03613	28.1
270.09015	10.4
270.96481	18.9
274.20944	13.1
275.14307	10.1
280.11438	33.2
281.15207	414.2
282.14117	239.4
283.06555	501.2
284.09891	76.9
285.17621	23.3
287.16492	5.3
293.3309	22.1
294.97284	21.9
296.43433	20.1
297.3623	16.9
298.99924	53.3
300.009	84.0
301.18179	88.8
302.26175	11.5
303.33218	33.4
305.04807	22.2
307.24524	34.1
313.37253	10.5
317.30981	22.7
319.48129	7.5
321.43835	31.9
324.02368	9.4
325.50455	3.8
329.28015	43.7
330.23621	10.2
332.03293	16.2
333.27878	33.3
340.96283	30.2
342.98599	156.9
345.341	10.0
347.29132	32.7
350.12552	12.0
350.99191	10.1
353.3558	22.8
354.52838	9.5
355.20593	35.7
357.48694	11.0
359.20657	4.4
361.26184	18.9
362.25763	12.8
363.11551	4.1
364.26398	21.7
365.41666	20.2
367.38293	23.2
371.2598	16.4
372.36584	6.6
373.15002	11.2
375.41077	13.9
376.1955	20.6
377.30701	49.1
379.25931	43.4
384.36203	6.3
386.12955	3.6
387.44693	5.9
391.43335	17.5
393.41714	22.1
396.12167	16.4
397.0968	10.2
399.31238	22.2
400.04745	16.0
401.5282	11.2
405.31012	15.6
406.81808	29.8
408.27527	17.9
411.32239	27.4
412.02917	4.1
413.64923	11.8
415.19968	60.1
416.17484	28.6
417.10056	465.6
418.19128	27.4
420.17459	82.0
421.27536	88.9
422.18735	15.1
424.27075	8.0
427.31091	5.0
428.2597	11.0
429.34396	18.3
430.14902	7.3
431.18912	32.8
437.21008	16.6
441.34183	5.2
443.51614	87.1
445.21902	274.6
446.07681	76.6
447.17169	156.0
448.07916	73.2
449.55341	13.6
450.17569	21.1
452.29675	12.5
456.86261	24.0
457.59528	15.4
459.42413	42.2
460.18784	9.0
461.22546	70.0
462.22906	24.1
463.17261	33.5
464.29755	31.8
467.06113	23.9
468.45898	63.3
469.33698	64.6
470.43762	10.8
471.64359	19.3
474.98123	58.4
475.7644	21.0
476.65335	9.7
477.64474	36.1
483.40323	8.6
485.68008	13.8
487.47763	624.8
488.43118	212.1
492.04343	19.1
496.82452	507.4
497.48709	276.7
504.70282	1181.8
505.41763	1278.1
506.37021	560.2
507.0722	37.1
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IKR
PEPMASS=505.401062
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 70.0906) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IKR
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IKR
SCANS=2822
ADDUCT=[M+H]+
EXACTMASS=504.393762011719
FORMULA=N/A
SPLASH=splash10-0a4i-0013970000-b201575cbd0156001c86
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap Velos
IONIZATION=ESI
CHROMATOGRAPHY=LC
107.01768	4.8
111.33411	2.7
115.10384	7.3
123.1261	11.9
126.44246	5.7
137.10304	16.1
139.06029	24.2
145.06778	28.2
151.09134	10.4
156.86148	26.4
164.07272	3.9
165.20782	27.1
170.17517	9.3
171.01566	6.9
175.16287	7.6
177.10455	13.9
179.20688	13.3
181.14737	14.4
187.45012	5.6
189.07715	3.6
195.09079	6.6
200.1147	8.9
203.27553	7.5
207.36922	2.5
208.98837	30.1
211.36473	4.5
215.19098	5.0
219.17703	22.5
221.02118	4.9
223.08139	16.3
225.08392	9.2
226.98874	23.7
228.92715	40.5
234.15173	18.2
237.12033	8.8
238.29263	5.1
241.22141	13.4
243.10049	9.1
246.21506	3.9
247.06351	19.3
248.20981	4.4
249.12039	26.9
251.33307	10.7
252.07892	7.0
253.13239	54.4
256.63449	22.2
258.24829	33.2
259.91757	4.9
261.20279	4.9
262.12619	5.9
263.13721	28.2
264.36826	5.2
265.27692	9.4
266.20282	19.2
267.08499	6.7
268.81946	27.6
270.16898	7.1
270.90378	13.0
273.3136	13.5
275.40134	22.7
277.22113	6.5
279.66159	10.2
282.36288	17.7
283.00711	18.0
287.58624	3.5
289.00851	3.4
289.75351	6.6
291.32507	18.5
295.11893	27.3
299.39825	4.4
301.25836	19.6
304.1777	32.9
305.0235	7.3
306.42102	12.2
307.34164	7.0
311.19568	74.5
312.11783	19.6
315.25439	26.6
316.18915	23.1
317.20706	7.0
318.42838	18.8
319.11725	29.6
321.04004	27.7
323.20248	22.0
327.21512	25.4
329.28705	79.0
331.22845	19.6
332.01071	7.5
333.42273	29.0
335.23157	15.5
338.70453	8.3
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345.20667	12.3
347.29062	47.2
351.20251	32.9
351.91217	4.9
355.0856	48.4
356.03543	69.4
356.92838	76.8
362.5148	12.1
363.1474	17.3
365.2366	34.6
365.85651	5.2
367.28497	5.5
370.21426	13.3
371.20337	10.5
372.10504	24.8
373.1445	46.7
375.15707	63.9
379.48584	30.9
381.19852	3.9
383.35797	32.8
385.31113	23.9
387.12335	13.9
389.40308	48.2
390.51129	13.1
392.13239	7.1
393.39233	6.7
395.03085	22.6
397.35254	21.1
399.08133	22.5
403.35886	44.3
404.51801	7.6
405.20389	3.7
406.14197	3.8
407.12396	27.4
410.41	20.6
411.40134	10.5
413.26883	9.9
415.10156	19.4
417.43942	54.7
418.06116	23.2
418.94525	55.0
420.12369	77.5
421.06821	234.2
421.75665	15.1
422.53079	22.8
423.31177	42.4
427.64371	37.4
428.74445	10.9
429.35345	64.9
431.39505	51.1
432.905	24.8
434.37054	19.7
437.14172	36.2
442.87885	27.7
443.50006	28.3
444.59521	72.1
445.22934	184.9
446.20541	117.1
447.11481	311.7
448.19055	59.8
449.41248	9.1
450.38394	15.0
452.12949	5.2
457.35544	6.6
459.63495	28.0
461.43063	48.5
463.29279	52.3
464.17947	40.3
469.43112	60.1
470.40543	38.6
473.32123	54.5
474.62958	40.8
475.29416	20.5
477.30643	54.6
486.51743	20.8
487.36917	243.3
488.25067	381.7
489.358	16.6
496.78076	419.6
497.46237	130.8
498.39197	7.2
499.77707	47.5
504.39496	587.2
505.28448	1846.9
506.30746	601.5
507.10675	7.2
507.76529	4.9
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IKS
PEPMASS=505.401184
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 70.0907; sirius atomic difference: 4C, 10H, 2N, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IKS
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IKS
SCANS=2823
ADDUCT=[M+H]+
EXACTMASS=504.39388408203104
FORMULA=N/A
SPLASH=splash10-000j-0114920000-13ccd967fa084a7666d9
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
111.2049	4.3
123.26958	9.0
125.50018	2.9
133.14996	8.9
135.06294	13.3
140.08614	5.6
149.22777	13.9
153.08369	11.4
167.95963	20.4
170.21701	21.4
181.17737	18.4
182.15504	14.0
189.28705	4.3
194.85788	54.5
197.29153	10.4
199.33107	13.8
205.14813	6.3
217.24747	13.5
221.1828	10.9
223.24683	9.3
225.37964	8.6
235.03458	6.2
241.09113	8.0
250.94852	8.4
253.10556	119.5
255.06039	4.6
261.39587	8.5
265.30563	9.3
267.18741	2.6
268.91077	2.7
269.54657	5.1
271.38885	23.2
273.58505	8.7
278.1954	9.5
282.28015	4.5
283.34003	15.8
285.04092	17.5
293.09186	3.2
297.15674	4.1
301.32416	13.6
302.46136	4.0
307.05698	47.5
312.41797	27.5
313.45499	26.9
314.32086	20.7
318.70895	4.8
319.46658	27.8
321.18808	17.8
329.27783	53.8
332.35156	4.4
333.34097	28.5
334.8327	14.5
336.7738	21.6
337.39957	13.6
338.10867	7.3
338.98718	36.1
340.76477	30.9
341.62891	15.7
343.48788	17.7
347.29532	21.3
349.0849	10.1
355.62408	22.3
356.53528	14.1
361.40942	24.6
363.99664	14.6
365.29645	25.0
366.28604	3.8
367.47833	35.4
368.40454	1.8
369.23773	20.8
370.66602	13.2
371.33051	30.3
373.48569	30.4
377.6286	66.0
379.2243	11.3
384.28845	24.3
387.29755	50.0
388.35001	12.7
389.27875	16.7
390.13428	12.2
392.42819	18.3
393.29395	31.4
402.28748	6.2
405.23184	20.4
406.35373	22.6
409.2059	5.7
411.10043	14.8
413.42194	16.2
417.29822	11.7
418.63708	30.2
419.76688	15.8
421.02344	14.3
423.22888	189.6
424.03558	7.3
429.6008	10.0
433.3392	41.3
434.33853	14.2
435.71106	17.0
437.24213	92.6
439.10876	5.9
441.28049	15.4
444.32565	12.2
445.29443	156.6
446.2189	29.1
447.25412	171.6
448.21936	29.2
450.34802	13.9
460.69336	19.2
461.77982	6.3
462.82385	5.1
463.42963	37.6
464.12653	7.6
468.49649	41.5
470.42661	17.0
473.49045	3.9
476.48178	7.1
486.87109	139.5
487.55951	290.0
488.51358	185.1
489.97244	23.6
496.51025	12.4
497.51971	9.6
504.69247	177.0
505.69479	123.2
506.70679	117.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IKT
PEPMASS=505.422455
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 70.112; sirius atomic difference: 6C, 14H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IKT
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IKT
SCANS=2824
ADDUCT=[M+H]+
EXACTMASS=504.415154833984
FORMULA=N/A
SPLASH=splash10-0a4i-1455490000-ec4ad9eea5ce1b447094
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
38.96286	374.0
38.98244	13.4
41.03802	132.0
43.01853	69.8
57.06982	299.6
57.10665	6.2
57.55221	26.0
62.27532	15.1
63.33912	23.4
67.05421	190.2
67.15902	43.0
67.47287	25.4
69.06977	207.4
69.09357	12.2
71.08549	170.9
73.06586	15.1
77.03926	48.0
81.07005	331.1
83.08675	266.3
86.09419	88.7
92.0433	56.6
93.0704	122.1
95.08498	558.0
97.10257	254.3
97.14099	7.0
99.0807	416.9
99.11796	11.1
101.09653	8.0
104.10545	190.2
105.07008	70.1
105.1095	174.2
105.13263	28.0
109.09927	475.4
111.11549	167.9
113.0573	243.0
119.08377	178.7
121.0998	249.8
122.09811	59.9
123.11677	650.0
123.15886	18.3
123.6974	18.5
125.15591	14.0
125.65827	20.1
127.06947	31.3
127.10966	70.1
131.08426	176.2
133.05788	49.8
133.10127	119.0
135.1167	400.9
136.12144	215.2
136.99704	118.7
137.09439	153.8
137.13278	462.8
138.98325	96.2
141.12712	91.5
143.08414	59.2
145.10097	195.7
146.06058	18.0
147.1144	55.3
149.08951	36.0
149.13399	339.5
151.10887	262.1
151.14424	276.0
152.99605	128.0
153.08722	101.7
153.46086	34.2
155.13681	82.2
156.13922	182.0
156.19533	11.0
156.97867	47.3
159.11627	264.2
161.08932	102.2
161.12743	55.0
162.12962	54.5
163.11107	26.5
165.09003	139.6
165.16048	32.0
167.10577	117.0
171.09978	62.1
173.47231	6.0
175.10606	73.4
175.14687	219.2
175.19875	11.1
177.12279	167.8
177.15927	113.0
181.1263	60.6
181.16081	65.8
183.11253	133.6
183.13414	48.2
183.15317	21.3
184.06943	222.2
184.66261	17.0
185.00774	31.8
185.12775	41.7
185.24898	57.0
187.14555	78.4
189.15981	72.2
191.06648	20.9
193.08249	106.5
193.11238	7.0
194.96182	115.1
194.99734	72.7
195.13451	120.9
195.16649	7.0
195.5795	6.1
195.69916	27.9
197.06226	17.4
198.99879	58.0
199.14575	13.2
201.15826	47.4
203.13731	143.6
203.59019	49.5
205.15269	100.5
205.19539	477.7
205.2628	9.0
207.04465	65.5
207.17017	111.2
209.12788	77.0
209.14998	200.8
209.38127	50.4
209.92245	46.0
211.08293	7.2
211.16716	174.0
213.12634	131.2
213.15485	22.0
215.12155	48.4
215.17496	166.3
216.18597	30.0
217.18935	40.1
217.39902	48.5
219.13133	49.6
219.17216	31.1
219.20901	215.8
221.14786	129.3
221.1843	69.0
221.57378	28.0
222.15533	12.8
223.16438	219.8
225.01917	433.0
225.07474	12.5
225.10733	177.5
225.17307	166.1
225.48775	6.2
226.04636	62.1
227.03111	88.2
227.13922	41.9
227.17252	32.1
228.16376	127.1
228.7421	42.2
229.19032	106.7
229.51501	10.1
229.63959	60.0
231.1394	56.7
231.20502	82.1
233.15681	129.0
233.22415	45.0
235.1561	31.0
237.16728	52.7
239.17735	91.8
242.15869	137.8
243.21004	288.6
245.18677	86.2
245.20335	86.1
245.254	42.7
246.05122	46.0
246.22629	133.2
247.16068	107.4
247.19812	79.0
247.23854	136.5
249.0388	59.2
249.25664	82.6
251.12837	19.1
251.19986	133.1
251.68642	19.3
252.20576	97.8
253.07692	39.1
253.78113	51.5
255.17221	30.1
257.07681	46.2
257.14883	20.0
257.23175	66.3
259.16592	30.0
259.19968	27.6
261.1124	94.0
261.18536	72.1
262.17944	149.5
263.12833	48.8
263.16153	37.5
263.26987	112.8
264.27252	62.1
265.21481	227.0
269.1864	15.1
270.19351	53.4
273.13239	33.1
273.33359	7.0
275.19412	52.1
275.23779	119.7
277.21136	335.2
277.27411	7.2
278.37582	23.0
279.06918	46.5
279.23431	62.3
279.78723	30.1
280.22406	60.9
281.09543	200.0
281.16406	26.0
283.05127	7.5
283.09729	588.7
283.20172	130.6
284.4201	57.7
287.19647	216.0
287.26825	22.8
291.06552	47.9
291.09018	119.1
291.18875	353.3
291.22964	43.8
291.5481	54.0
293.07611	41.7
293.23975	250.1
295.22327	22.0
296.11099	42.4
296.24808	112.0
297.18094	12.7
297.25757	60.3
301.21671	52.3
301.24139	36.0
301.289	29.2
303.22485	57.6
303.29651	83.0
304.23764	75.5
305.27472	13.3
306.14951	44.3
306.24686	27.6
307.25244	207.0
307.84006	22.2
308.0936	12.2
309.14413	86.0
309.22	53.5
311.26611	241.3
311.30048	23.0
311.33365	10.4
313.27963	56.3
314.26892	55.5
315.23312	64.2
315.56326	27.2
317.1506	137.0
317.20663	200.3
317.25092	32.4
317.32239	79.3
318.20581	169.0
319.19049	86.3
319.2197	100.5
320.18716	145.2
320.20288	85.7
321.23047	107.5
321.27448	371.8
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323.23615	19.0
325.22757	135.0
327.26315	136.2
327.311	25.3
329.24219	62.9
329.28076	458.7
329.31714	234.5
329.37973	12.1
331.25986	187.2
333.1076	18.0
333.1933	17.0
333.28064	167.9
333.33072	10.3
334.20041	33.5
335.14697	48.6
337.23074	27.8
339.28171	174.9
341.27698	75.7
343.16003	16.7
343.26645	93.1
343.29739	168.4
344.53973	6.0
345.27603	138.0
345.31226	184.8
347.23901	35.9
347.29688	348.1
348.15115	59.3
348.28333	60.0
349.31522	33.6
353.27963	48.9
353.31564	68.0
355.32666	100.2
356.2565	58.0
357.28043	210.3
357.31375	68.1
357.34738	129.0
357.59692	44.2
358.00473	20.1
358.27271	23.5
358.77551	11.3
359.28818	73.1
359.33511	48.1
360.20706	16.0
360.25317	158.6
361.15683	18.2
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361.30203	208.4
361.59329	25.3
362.26593	102.9
363.14883	40.0
363.24454	43.9
363.31018	74.9
364.2832	59.4
364.32794	12.4
365.18134	78.1
365.26593	37.1
365.30188	77.9
367.28787	27.2
369.31049	58.4
369.35599	49.2
371.2811	251.7
371.32791	199.2
371.4664	13.0
372.29126	37.1
373.30643	25.1
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375.28595	76.7
375.32776	152.9
375.42545	76.3
377.2056	23.1
377.33231	126.8
378.38849	15.4
379.28485	27.8
381.13312	55.0
381.31708	85.1
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385.34192	104.6
387.14569	100.5
387.3541	163.7
387.3877	138.8
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389.92575	30.8
390.19708	66.7
390.34683	21.9
391.25674	80.7
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393.29865	47.3
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399.32935	31.7
403.19919	42.4
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404.36554	18.8
405.20428	51.8
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407.31778	88.4
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411.88037	15.8
415.28864	27.4
415.35999	18.2
417.20615	38.5
417.32959	12.3
419.21689	86.0
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421.33188	197.1
423.20462	53.6
423.31384	13.3
423.39972	17.1
424.32462	23.6
427.38055	30.3
429.29532	75.4
431.38788	9.6
433.37436	97.0
435.17447	25.3
435.30283	36.6
438.96875	17.4
441.37311	144.8
441.4198	10.1
443.38727	36.3
444.24582	83.7
445.26343	29.0
445.40088	291.9
446.19629	34.5
446.2261	16.4
446.2739	179.6
451.39383	413.6
451.93033	50.9
455.33694	90.3
459.28699	89.9
459.4234	163.8
460.30942	25.2
460.68744	21.0
461.32474	203.9
461.36606	149.3
462.35526	135.9
462.3989	61.2
462.43192	14.0
463.25348	29.2
463.28113	25.0
469.29825	59.1
469.40109	2952.8
469.62006	26.1
469.67694	12.1
469.81604	24.0
470.00449	19.1
470.28406	28.0
470.40286	119.3
473.31494	101.9
487.22284	89.5
487.28964	6.0
487.4101	1944.9
487.55664	24.6
487.61969	20.3
487.67288	40.1
487.78113	13.1
487.89636	46.3
488.30347	25.0
488.35333	67.5
488.40662	227.8
498.31821	16.4
503.26422	99.7
504.39822	98.9
505.27878	150.4
505.3833	9302.6
505.4166	6570.6
505.60818	31.4
505.69919	59.0
505.77026	27.0
505.8205	72.5
505.86414	46.0
505.90323	22.1
505.96866	114.1
506.05969	13.0
506.17764	86.4
506.25125	69.4
506.31461	51.0
506.37543	622.3
506.4201	699.9
506.66229	15.3
506.88925	12.9
506.93561	22.3
507.1059	11.2
589.38788	18.6
681.19739	81.0
811.48853	64.3
830.48468	16.1
1152.29858	52.1
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IKU
PEPMASS=505.424866
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 70.1144; sirius atomic difference: 6C, 14H, -1O; buddy atomic difference: 6C, 14H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IKU
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IKU
SCANS=2825
ADDUCT=[M+H]+
EXACTMASS=504.417565722656
FORMULA=N/A
SPLASH=splash10-0a4i-5975870000-6ae6de2b6b54157a5495
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
27.8436	6.2
53.02528	77.6
55.05424	98.2
57.0702	544.9
67.05492	566.4
67.08688	19.6
69.06875	159.6
71.04937	308.8
71.08539	859.0
73.02899	102.0
79.05243	69.0
79.88013	18.3
81.06967	1016.4
81.10459	23.7
83.04881	378.6
83.08398	493.1
83.11989	9.2
83.23016	19.8
89.06035	138.0
93.06967	435.1
93.24065	11.8
93.39779	8.7
93.7674	104.9
93.78697	37.4
95.08543	608.8
95.23734	25.7
96.37093	33.3
97.10146	344.2
99.08094	278.3
100.11152	141.7
100.14745	5.3
102.06171	40.8
104.10686	428.4
104.13657	24.3
105.07014	305.0
105.11241	8.0
107.08347	197.7
109.06482	95.6
109.10139	297.2
109.13264	12.0
111.04348	710.7
111.07897	190.0
111.1162	79.6
111.71619	13.0
117.06806	29.0
117.49188	41.5
121.0984	128.8
123.11596	910.2
123.15986	13.9
123.47811	15.2
125.0575	192.0
125.09476	192.9
125.12983	25.3
127.07381	52.6
127.10052	35.4
127.1122	53.8
128.06691	117.7
128.10794	8.0
129.06747	214.8
131.08179	99.1
133.10141	96.4
135.11823	180.8
137.09535	70.8
137.13019	253.9
141.08862	360.2
141.12553	459.7
141.42229	30.5
147.11644	132.7
148.11624	19.0
151.14322	56.3
151.73563	26.4
153.08568	124.5
154.97559	16.5
159.11255	119.6
161.13316	290.9
163.14748	105.7
165.09135	266.0
165.12912	79.6
165.15794	8.0
166.09456	252.8
171.09767	176.0
175.14795	177.7
176.1516	120.1
177.12918	17.5
177.15941	140.4
179.14226	331.8
180.15134	260.5
181.11665	227.5
181.15678	367.0
184.07257	272.7
184.1077	15.2
184.13586	5.0
187.14528	371.0
187.22307	7.9
189.16414	317.7
191.14012	75.3
192.17574	64.2
193.06802	73.7
193.11972	46.2
193.15508	132.3
195.13312	98.7
197.14957	130.0
199.14886	57.3
201.12271	174.9
201.16216	31.7
202.13666	125.2
203.14398	29.2
203.18025	415.9
204.3544	60.0
205.15622	218.0
205.19223	13.6
206.11807	43.6
214.15965	65.1
217.15817	28.6
217.19563	194.9
217.2581	7.0
218.12155	131.0
219.20767	255.1
221.18706	22.5
221.45775	32.8
222.15826	268.3
222.23369	7.0
223.1694	990.1
223.84302	32.8
223.96791	26.2
224.04601	19.1
224.09804	40.6
225.18512	494.4
225.89471	20.3
226.19049	67.0
227.13849	82.4
227.17474	23.0
231.13344	209.7
231.17488	75.5
231.20221	23.0
232.06853	48.3
232.14059	53.3
233.15332	112.4
233.18469	58.8
235.1664	97.5
237.18159	86.9
238.93449	26.0
239.47087	35.0
241.19266	187.7
241.25072	9.6
243.20961	122.0
243.29694	5.3
244.37671	24.4
245.19173	140.7
245.22971	75.0
247.20511	74.0
247.2403	130.8
251.19606	251.1
252.19901	47.8
252.32883	24.1
253.17419	54.0
255.91119	11.8
259.12943	219.8
259.17459	21.1
259.20087	16.0
261.17218	110.3
261.22183	82.0
262.22559	42.0
263.18613	181.7
263.23767	174.3
263.30542	6.1
263.98318	25.4
265.08621	78.3
265.21637	9.0
265.2511	127.4
267.10263	121.7
271.23059	37.2
273.18381	86.9
273.22299	149.5
275.27344	105.5
277.21429	58.9
277.51321	78.0
279.10721	82.7
279.22757	28.7
280.10687	59.9
281.22388	71.8
283.23965	129.3
287.19049	228.3
287.25626	10.0
289.2843	102.5
291.24997	224.6
291.30554	32.0
293.10901	63.0
293.24332	122.5
295.12686	60.7
297.25153	135.7
301.28958	227.1
304.42715	19.1
305.082	47.2
307.14188	59.4
307.26608	74.4
309.1268	19.7
311.29181	71.1
317.12177	47.5
317.31818	125.7
319.25143	52.8
321.14297	82.5
323.16501	15.8
324.17212	75.1
327.29816	139.5
328.89557	8.3
329.28018	385.1
330.24249	145.0
330.28281	76.4
330.31281	52.6
333.27905	99.8
333.3038	161.0
333.33963	7.1
334.17999	75.2
335.16757	203.1
337.95239	43.0
339.26755	113.1
339.3075	89.1
341.27689	39.3
341.31161	22.3
343.00873	24.0
343.25714	210.4
343.29941	60.6
343.33472	76.9
345.26648	54.1
347.29343	358.4
348.25845	13.0
348.7475	35.0
349.18039	51.0
349.30612	76.9
349.62814	83.7
350.16254	10.1
355.26334	53.3
357.31116	60.0
357.69031	36.0
358.28	97.9
359.28772	189.3
359.37177	51.0
359.83667	14.4
360.03461	10.6
361.25302	80.0
363.20673	67.1
363.24356	180.8
363.6655	31.9
364.3208	65.5
367.29437	46.0
371.18204	23.4
371.28174	53.6
371.32434	46.1
372.52774	10.6
373.3027	28.3
373.37399	48.9
375.18555	56.3
375.31583	108.6
377.25671	23.0
377.33838	111.0
378.34686	135.4
378.38995	11.3
379.15872	83.8
379.28604	200.6
380.55331	20.0
385.35416	86.8
387.36212	85.4
389.29346	46.0
389.34207	90.3
389.91205	50.3
391.32611	26.0
391.35672	115.9
392.0827	10.2
393.44864	22.2
395.87378	10.0
396.29654	29.1
396.9938	161.3
399.32367	107.5
400.97711	127.4
401.33057	31.0
403.19327	130.1
403.32541	16.5
403.36234	98.6
404.31381	25.5
405.29077	255.5
405.37497	43.0
407.31482	113.2
407.914	15.0
408.1875	101.0
408.25723	5.2
413.80618	59.2
417.32205	52.5
419.37787	77.3
421.40213	43.1
421.45261	5.0
423.40103	84.6
426.37216	166.0
426.41824	17.8
426.47205	6.0
427.35788	264.1
429.32089	17.1
430.03442	62.2
432.81616	76.7
435.20526	118.5
439.59167	13.1
441.37885	79.5
441.41141	144.4
441.80893	219.2
441.87036	17.4
442.29358	33.8
442.36694	48.9
443.39224	102.8
444.18243	10.1
444.38803	66.0
445.40198	593.2
445.62756	26.6
445.67484	36.8
446.20029	6.0
446.27548	84.1
446.40723	132.1
447.29562	17.7
451.39218	743.0
451.45966	37.6
451.49988	9.3
452.388	46.2
456.36047	107.4
458.79047	27.0
459.30255	53.5
459.41852	357.0
459.57349	55.4
460.41574	16.1
461.39542	181.1
461.46317	13.0
462.29483	64.7
469.40228	2070.0
469.51688	18.5
469.66193	16.6
469.73364	90.5
470.0463	39.6
470.39874	28.1
470.67017	31.0
473.29443	46.9
473.34216	158.5
485.42813	82.1
486.11325	47.6
487.18033	58.3
487.2789	31.1
487.34616	83.7
487.41284	1505.3
487.84714	21.0
488.05948	25.7
488.29001	51.7
488.42093	303.6
488.98074	20.0
502.44104	52.0
502.80746	16.4
504.88385	22.4
505.03375	45.8
505.07932	8.1
505.22849	101.7
505.29352	135.3
505.42111	6872.3
505.6499	16.3
505.73593	52.0
505.79849	43.1
505.82309	106.9
505.90836	53.9
505.95493	34.2
506.00967	23.1
506.18427	107.8
506.22845	44.3
506.2934	162.3
506.36096	503.1
506.42404	723.9
506.51044	31.0
506.56522	16.0
506.66699	23.1
507.05084	49.8
507.1384	25.8
507.39871	32.0
507.64594	25.0
508.38766	27.5
508.61011	24.0
509.04956	17.7
509.76459	13.8
510.61465	34.5
514.29626	52.0
515.12744	13.2
515.84314	14.0
525.05383	25.2
749.625	52.7
787.25507	190.4
787.38239	7.0
814.39642	8.2
827.57904	23.2
934.35071	78.4
956.40656	35.4
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IKV
PEPMASS=505.424866
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 70.1144; sirius atomic difference: 6C, 14H, -1O; buddy atomic difference: 6C, 14H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IKV
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IKV
SCANS=2826
ADDUCT=[M+H]+
EXACTMASS=504.417565722656
FORMULA=N/A
SPLASH=splash10-0a4i-4565980000-2600ea77d737613f5129
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
43.01711	53.4
46.0642	97.3
57.07087	741.9
69.06984	440.8
71.08614	167.1
72.05243	230.8
72.09086	14.3
73.85925	9.1
74.09721	322.5
79.05408	259.6
79.08904	15.2
81.06932	415.4
81.10416	10.0
83.04788	101.3
83.08447	262.7
86.09784	121.4
89.05927	82.2
93.0709	72.2
95.08382	177.5
97.10017	327.8
105.0667	38.7
107.08652	110.2
108.08856	31.0
109.10103	199.4
111.11591	16.4
115.07224	52.1
117.06871	105.2
121.06026	77.1
121.09959	255.1
121.13238	7.0
123.11284	148.1
125.06083	142.6
125.13306	49.0
127.0755	56.9
131.08414	66.5
133.09923	292.3
135.11404	141.8
135.84543	22.1
137.09267	57.2
137.66721	5.0
145.10165	113.9
145.49112	22.6
146.97655	121.6
151.11259	75.9
153.08873	162.7
155.10443	22.4
157.09679	209.7
157.13896	11.1
163.10909	144.1
163.14803	48.7
163.59729	11.1
165.12744	192.6
167.14104	126.6
171.11877	32.4
173.12625	21.5
173.33221	14.1
175.14647	87.4
175.44467	44.9
177.12712	211.8
177.5098	36.4
179.17513	141.9
181.11852	319.7
181.17009	5.0
184.64117	24.0
185.19424	32.0
187.14925	249.5
187.20024	10.7
189.1595	17.1
191.13451	122.5
191.16235	9.0
195.09732	112.8
195.13437	79.2
196.13654	105.0
197.11076	169.9
197.16553	9.0
199.14526	130.8
201.15631	247.8
203.17273	65.2
205.15546	74.0
205.19025	27.0
205.97107	18.0
206.21306	79.4
207.14136	113.4
207.20734	60.2
211.12762	73.1
215.17934	134.3
219.20999	79.1
219.48381	35.8
221.14705	82.7
221.20238	6.0
221.9054	9.0
223.16949	397.5
225.1449	67.8
225.18178	41.2
226.14494	12.0
228.07375	144.5
231.17142	169.4
231.20911	94.0
233.63013	11.0
235.14748	80.0
235.16962	266.0
237.04973	116.0
237.17998	250.8
237.22252	111.4
239.14838	43.2
245.149	57.0
245.19078	94.6
245.21985	31.0
247.20415	184.6
249.17932	51.8
251.19775	765.0
251.24538	24.5
251.26875	31.1
251.54472	38.5
255.20956	80.2
259.1687	142.0
259.20276	99.1
261.18829	149.0
263.19864	57.2
263.23145	201.4
264.88605	27.2
264.96146	38.0
265.20129	91.7
267.18497	12.1
267.20834	24.5
268.14316	22.1
271.23721	136.9
275.23404	47.2
278.20593	36.3
278.82562	45.3
279.49384	49.2
281.04819	35.7
281.21021	92.0
285.26114	43.0
287.19708	28.1
289.20435	37.1
289.25888	137.5
289.60287	29.7
291.2298	209.6
291.29202	15.9
295.18436	37.0
296.22012	75.7
299.23636	173.5
300.2345	65.0
303.86563	21.0
307.25192	241.1
307.30597	16.4
307.33408	9.0
313.25809	68.5
315.22562	35.6
319.2207	131.1
329.24405	31.0
329.28284	131.3
329.31967	54.0
329.38666	137.2
329.42868	17.2
329.45865	6.0
329.97015	18.0
330.31769	33.3
333.27026	65.6
333.35205	36.6
334.16058	84.1
335.29318	103.2
339.16901	151.2
339.20624	15.0
339.26428	68.0
339.3183	8.5
342.32428	32.5
345.22318	150.9
345.27734	198.6
345.3439	9.0
347.29889	147.0
348.29254	128.5
349.28668	156.9
351.45758	50.5
356.57513	9.1
357.04831	42.2
357.27328	84.9
357.30569	38.2
359.32535	55.4
361.26874	117.3
361.30029	83.6
361.32617	78.6
363.32321	138.1
366.80627	18.0
368.25381	19.1
371.24664	21.3
371.29309	93.3
371.32343	206.0
371.40054	5.1
372.32797	29.0
375.32727	164.0
375.37909	8.1
377.29388	37.4
377.33069	30.1
377.37201	134.4
379.99197	41.3
381.34515	73.4
385.30457	82.9
385.35751	143.2
387.3645	113.7
389.31003	180.5
389.35876	19.1
390.30902	37.3
390.35165	24.0
391.35922	79.2
393.19336	44.8
393.29361	117.7
395.33148	260.6
395.41406	25.3
396.64227	31.8
399.32721	134.1
399.38193	9.0
401.91565	25.3
403.31262	116.8
403.34613	77.0
407.78625	18.1
413.33987	21.3
414.34506	336.0
414.84232	90.4
418.25281	101.2
418.68024	42.1
419.39597	89.6
421.32394	27.0
421.36215	226.0
422.36502	80.7
423.40359	81.0
427.32162	60.0
432.26831	75.8
433.35663	33.2
435.35104	74.0
441.36505	225.2
441.44461	94.6
441.79752	83.2
444.59277	49.2
445.40445	170.8
445.57596	6.2
446.39096	15.1
451.38959	847.4
459.28412	83.1
459.41281	265.6
461.38315	74.5
463.70871	46.1
469.36438	31.2
469.40018	2517.0
469.52158	5.5
469.66779	26.2
469.69287	18.0
470.40616	172.0
471.44217	8.2
473.362	14.1
473.40118	45.9
474.31738	73.0
476.32727	186.8
476.39316	11.1
482.53082	47.9
487.29666	14.3
487.41235	1446.8
488.30347	6.1
488.41174	90.2
488.73926	50.3
502.06656	14.4
504.00064	34.0
505.13943	146.6
505.25397	8.0
505.29431	166.1
505.32196	170.0
505.4198	5251.1
505.52457	47.3
505.6026	23.0
505.8714	71.2
506.06262	84.3
506.12036	7.0
506.20438	119.2
506.27011	150.2
506.37732	404.0
506.42883	583.9
506.56485	43.5
506.9093	13.0
507.02676	36.2
508.05328	28.1
508.38232	18.0
511.69662	18.4
645.60266	47.1
676.32764	25.8
746.62311	125.2
747.63434	31.1
805.70752	28.9
878.92548	10.3
956.94556	35.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IKW
PEPMASS=505.425018
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 70.1145; sirius atomic difference: 6C, 14H, -1O; buddy atomic difference: 6C, 14H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IKW
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IKW
SCANS=2827
ADDUCT=[M+H]+
EXACTMASS=504.417718310547
FORMULA=N/A
SPLASH=splash10-0a4i-4755590000-703cc9333bbf0c792d0d
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
43.05447	365.3
43.0848	7.1
55.02007	154.8
55.03746	9.0
55.05405	183.2
57.07066	749.5
57.2943	10.2
57.33422	5.3
58.07367	88.9
67.05447	860.0
69.07124	310.3
69.64156	48.0
71.04931	57.2
71.08598	713.0
74.09715	59.1
79.05212	56.2
81.07014	1151.2
81.10235	21.1
81.38155	19.1
81.40352	15.2
82.07431	259.4
83.04926	291.8
83.08591	683.6
85.02829	558.8
85.06514	28.1
85.20732	19.0
87.0779	55.9
88.11269	16.0
88.97756	232.8
89.0036	15.1
89.01922	5.0
89.21052	15.8
90.97648	936.2
91.05306	260.4
91.09165	9.0
93.06983	77.2
93.2215	11.0
95.08526	444.2
97.10119	1325.4
97.14143	22.1
97.21874	25.6
99.0435	82.7
99.08002	138.3
101.05878	83.5
104.4966	22.7
104.71268	19.1
105.0674	65.4
107.08498	761.6
108.08911	125.6
109.06412	241.7
109.10164	489.6
109.46838	23.4
110.10432	206.1
110.14796	50.7
111.04411	2011.8
111.08322	90.4
111.11731	793.8
111.48389	38.0
112.04469	139.2
112.06824	21.8
113.06086	235.7
113.09588	203.1
113.13132	53.1
113.55772	11.3
114.83644	10.0
115.03942	165.3
115.07398	38.0
117.0709	40.1
119.08376	410.7
119.44577	17.0
119.63582	59.0
120.07941	47.2
120.96825	133.0
121.04751	145.0
121.06229	500.2
121.1	460.9
123.0797	144.5
123.11591	399.2
123.4701	21.1
124.08102	37.0
125.0591	42.3
125.51073	6.2
125.68989	51.0
127.00257	45.3
127.07678	352.4
127.10927	71.0
131.31577	61.6
135.08115	163.7
135.11765	118.4
135.28154	30.1
137.09491	212.8
139.07468	470.7
139.11108	56.6
141.12582	484.8
141.17169	7.2
143.10184	114.7
145.10249	89.0
145.61423	15.7
146.97894	50.8
147.11549	346.8
149.09451	125.0
149.1308	578.2
149.1855	11.8
149.51918	8.1
149.5578	12.7
151.10954	112.0
151.14728	302.7
153.08998	401.3
153.12663	357.8
153.1769	10.0
155.10493	134.5
157.09976	118.7
157.11058	129.6
157.13606	8.1
159.11714	286.0
161.12785	73.0
161.63206	34.0
161.82234	26.7
163.1071	13.4
163.14688	313.6
165.09052	809.8
165.12694	69.2
165.16275	365.7
165.4001	23.1
166.09531	303.8
166.67046	32.1
167.103	34.7
167.14139	71.5
169.04649	286.9
175.15089	70.9
179.10094	35.2
181.1124	65.0
181.15559	164.7
181.19513	10.3
185.12659	191.2
187.14693	684.6
189.1237	150.5
189.16298	86.4
190.07074	11.6
191.14468	142.7
191.17645	214.6
193.05101	33.1
193.15631	229.0
193.19446	117.0
195.1322	95.7
195.16853	118.0
197.13426	66.3
201.03888	113.2
201.1291	124.2
201.16057	136.1
203.1776	390.5
205.157	225.1
205.18964	38.5
206.12619	104.0
207.17386	464.3
209.15309	151.1
212.12982	152.0
217.19621	87.7
219.17224	68.1
219.20343	42.1
220.17245	17.4
220.91586	92.1
221.08789	72.8
221.13481	131.6
221.19238	218.8
222.15327	17.7
223.14644	20.5
223.16815	2162.7
223.55106	24.7
225.0479	58.2
225.09393	86.3
225.1414	217.2
225.17981	301.3
225.63957	19.7
226.14554	243.0
226.18945	44.2
226.21472	13.4
227.05855	164.2
227.15053	165.2
227.20789	8.7
229.1584	89.0
229.19513	55.2
230.19839	78.4
231.13739	79.4
233.14529	74.3
233.20329	6.0
235.20073	142.7
235.23671	106.6
235.66672	19.0
237.15942	9.2
237.18852	107.9
243.15829	22.6
243.20741	74.2
245.15079	240.0
245.18599	98.5
245.22664	98.9
246.9153	97.8
247.16234	76.5
247.20552	41.5
247.23857	107.9
248.04628	83.3
249.18239	76.1
249.21571	112.1
249.25705	387.7
251.20123	419.0
251.82925	19.5
257.17712	50.3
259.16669	146.1
259.20779	141.7
261.21741	197.3
262.19006	129.5
263.16611	140.4
263.23505	454.2
263.26953	239.8
263.32571	47.1
265.21045	415.1
271.23938	57.0
273.18237	339.1
275.10709	80.2
275.1926	69.2
275.23685	148.8
275.27002	54.2
275.74829	16.0
277.18011	47.7
277.21729	65.3
279.2182	114.0
281.10983	57.1
281.20331	39.1
283.20813	107.2
283.26147	73.0
285.57031	16.5
287.10934	62.8
287.20279	61.4
287.23001	24.0
289.20816	71.7
289.24915	72.0
291.19321	209.4
291.22693	146.9
293.11465	94.4
293.24808	188.8
295.22549	238.0
297.21075	29.3
299.23074	28.6
299.26624	16.2
301.24756	116.2
301.28757	139.4
303.14105	9.4
303.26993	143.6
303.29712	166.0
305.11841	151.5
305.23492	35.5
305.2807	123.0
307.13766	61.4
307.19858	49.9
307.2298	90.2
307.26053	135.1
308.11844	24.1
309.24353	78.8
311.27509	60.6
312.28329	37.3
315.23865	91.6
315.27264	180.1
315.29764	230.6
317.25311	181.3
318.12534	54.4
319.22763	55.5
319.26007	25.2
319.57761	18.0
319.83185	31.0
321.1517	24.2
321.24774	73.6
321.26736	133.8
325.28116	172.4
325.34338	5.2
326.35767	9.0
327.26297	119.1
329.24286	169.9
329.27954	285.1
329.92944	7.1
330.24847	96.7
331.2446	49.1
331.29892	20.8
333.27533	323.1
333.31281	52.3
335.13568	69.0
335.16812	54.9
335.2695	30.2
336.67188	32.4
337.08072	134.1
337.14432	6.2
337.18753	114.1
339.18481	93.2
340.21011	31.6
341.27383	78.0
343.06622	23.3
343.26184	150.2
343.30151	158.6
343.47604	61.2
346.27399	91.9
346.31168	168.3
347.29517	564.5
347.76221	14.0
349.31046	442.5
353.11374	14.7
355.34396	24.2
357.27933	440.2
358.27118	102.8
358.51196	32.1
359.29059	223.3
360.16684	41.3
361.14456	41.3
361.26889	154.6
361.29752	59.5
361.58691	16.0
363.24911	1247.2
363.32037	158.0
363.44095	64.1
363.55557	9.8
363.67905	31.1
363.79303	50.3
363.99109	6.0
365.13666	56.4
367.14548	43.8
369.28497	16.1
371.29254	51.2
371.32852	87.9
372.33337	74.5
373.30945	267.2
373.37943	7.1
375.28839	172.4
375.31958	198.2
375.35623	184.8
375.41711	10.0
376.36224	35.2
377.26492	565.8
377.3494	88.5
377.38885	25.3
378.26767	54.6
379.28137	533.5
381.30725	47.9
382.34744	67.7
385.30869	139.9
385.38364	97.8
387.33102	45.7
389.30029	165.3
389.34338	132.6
390.33383	15.8
390.5397	11.4
391.35077	27.8
392.23877	23.8
392.35876	121.9
392.40402	23.0
393.29587	285.0
399.17728	41.6
401.33646	105.7
403.35825	63.6
404.66385	17.0
405.37781	134.1
407.31454	367.5
413.33466	94.4
413.80447	92.1
420.24313	6.0
421.32031	15.4
421.37027	61.0
421.39856	79.1
422.37054	82.0
423.15677	37.4
423.40005	12.4
424.14456	18.0
424.36661	24.0
425.36349	27.4
425.39963	50.3
427.38107	52.0
429.34338	68.5
433.37582	100.0
435.19666	37.6
441.2377	92.8
441.2963	49.8
441.36459	71.9
441.40131	128.6
441.43182	49.9
441.46921	12.3
441.78442	67.1
443.37921	89.9
444.39566	149.2
444.47159	8.0
444.89764	11.1
445.23315	142.3
445.27048	97.3
445.36627	120.0
445.39844	599.6
446.289	169.2
446.40305	130.5
446.69528	34.3
447.2811	69.4
451.38483	105.0
452.58801	40.6
459.28253	117.9
459.37057	240.8
459.41214	365.1
460.41934	62.1
461.39359	102.8
462.25653	42.0
462.39987	89.5
463.41504	219.6
465.27536	81.4
465.32193	534.6
465.45935	13.7
466.51813	40.6
467.39319	82.2
468.62283	15.5
469.40442	2440.7
469.62036	15.3
469.66556	24.4
469.711	15.6
469.75601	12.1
469.82007	22.5
469.86029	5.2
469.93677	22.1
469.99234	13.2
470.09537	14.5
470.35126	59.2
470.40628	449.8
473.3591	563.2
473.43839	12.1
474.30801	26.3
474.3653	92.2
474.41608	7.4
474.70746	41.8
474.94852	39.4
475.32736	72.0
485.26535	39.0
486.49246	104.1
487.27106	43.1
487.37271	441.8
487.41165	2587.4
487.5058	17.1
487.89639	14.2
487.96371	29.3
488.2269	15.1
488.26532	17.4
488.36603	63.4
488.41724	325.6
488.50345	5.1
488.76492	28.3
498.2951	208.4
498.35989	17.2
499.55112	9.8
503.27786	17.7
503.64752	60.7
504.64575	8.2
505.17572	59.1
505.23465	42.1
505.38602	8148.2
505.42105	9943.8
505.57895	52.2
505.63748	71.1
505.65366	58.1
505.73969	56.8
505.78616	18.0
505.81747	20.0
505.89337	114.1
505.92252	57.3
505.97699	16.6
506.01465	80.6
506.06781	57.0
506.12067	38.2
506.18341	103.0
506.37042	443.2
506.42419	1456.3
506.57214	48.8
506.66257	16.4
506.71729	27.0
506.7872	7.2
506.84329	21.1
507.0336	51.7
507.07681	14.3
507.36172	25.7
507.46918	31.1
507.70193	39.6
507.82959	15.0
527.29999	175.1
630.15558	11.0
699.92102	121.1
732.3158	8.7
733.33936	12.0
761.75519	15.9
825.29285	35.5
1192.63806	37.8
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IKX
PEPMASS=505.426544
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 70.116; sirius atomic difference: 6C, 14H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IKX
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IKX
SCANS=2828
ADDUCT=[M+H]+
EXACTMASS=504.419244189453
FORMULA=N/A
SPLASH=splash10-0aor-4985860000-907c38f9cb8538ff79fc
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
38.96322	137.3
43.01871	173.8
43.05514	186.2
55.05279	15.0
57.03377	53.1
57.07013	753.0
57.09946	17.1
65.03596	26.6
66.49394	30.0
67.05413	639.0
68.05734	255.0
69.07	534.8
69.10183	12.4
70.0715	79.6
71.04881	96.8
71.08566	537.1
74.82944	17.6
75.09296	193.3
77.34496	26.1
81.0697	583.4
81.36625	126.8
83.04733	122.0
83.08475	802.6
83.1375	11.6
84.03996	113.6
84.40615	18.8
85.02577	39.7
85.06274	258.2
85.10095	200.4
85.3468	21.2
88.01874	47.4
95.08513	776.9
96.08691	62.3
97.06464	155.1
97.1008	646.0
98.10279	195.3
98.41195	21.4
99.08062	16.8
101.05933	148.9
101.08281	13.1
105.06959	304.1
105.10122	9.1
105.56557	30.2
107.08469	319.4
109.1014	846.9
109.13999	9.2
111.04295	270.3
111.08025	143.0
111.11679	132.0
115.13679	36.4
115.19696	60.9
117.21369	29.2
119.08434	468.2
121.04843	21.5
121.06425	82.8
121.10041	733.6
123.11617	437.0
125.06059	121.3
125.09419	98.5
125.37762	47.5
129.05157	31.9
129.08879	30.3
131.08578	240.0
133.09882	134.5
135.08093	219.5
135.11716	697.5
135.15605	21.2
136.11609	34.1
137.09482	273.7
137.13095	692.2
139.07458	158.8
139.51143	11.1
140.11769	99.0
141.13065	39.0
145.09831	196.0
147.06337	43.5
147.08092	26.2
147.11549	178.5
148.94589	86.0
149.09456	190.0
149.67334	6.4
151.1508	206.7
151.63805	11.9
153.08923	604.2
155.1049	50.4
156.11349	41.2
156.98083	68.6
157.08632	109.5
157.69791	21.8
159.11772	448.0
161.1319	190.1
161.16658	8.2
162.13718	298.0
162.18446	22.4
163.11407	81.8
163.14738	460.6
165.09102	623.9
165.12363	148.8
165.16541	51.1
166.09549	79.6
167.10802	232.6
167.14247	147.1
170.99231	152.5
173.13538	132.4
173.56157	28.3
174.79945	31.8
175.11281	102.5
175.14645	223.1
176.07373	76.5
177.03873	26.0
177.0921	102.0
177.12643	226.7
177.16306	394.1
177.20186	18.6
179.13983	128.2
179.17455	26.1
180.10895	120.6
180.14545	9.1
180.97906	30.0
181.01248	43.1
181.1176	12.0
181.15605	317.6
181.20653	9.2
183.13763	164.5
183.18269	9.0
184.07359	402.3
184.85265	21.2
185.00995	148.9
186.07552	72.6
187.14612	452.8
189.12756	256.0
189.16348	609.2
189.32883	72.2
190.08296	230.6
191.13687	53.3
191.17764	322.1
193.05075	52.7
193.91129	47.2
194.06374	96.0
199.14713	72.5
201.16583	165.9
202.07275	11.2
203.13808	99.3
203.15205	34.0
203.17697	100.0
205.05061	92.0
205.15285	75.9
205.19705	94.9
207.14169	131.0
207.17632	168.5
209.08357	109.1
209.12994	156.3
209.1521	128.7
209.9689	27.2
210.99725	123.0
211.02509	110.3
212.14201	36.6
213.03374	43.3
213.16451	31.8
213.1848	66.0
216.05989	106.0
216.18155	77.2
217.03198	62.1
217.1955	80.0
219.0656	112.5
219.13391	146.0
219.16995	140.4
219.20874	150.0
221.08466	48.4
221.15256	277.7
222.19016	11.2
223.16982	518.7
223.85168	17.1
225.04208	103.0
225.1438	198.7
225.18533	109.7
226.9415	97.9
227.1431	92.5
227.16472	127.6
229.19472	184.1
229.27496	19.8
229.95456	34.2
231.14017	39.8
231.21028	166.9
231.68219	32.7
233.18626	200.4
233.22812	253.7
233.42162	48.1
235.20654	82.3
235.23799	50.6
236.24066	23.1
237.15567	69.2
237.1846	382.6
237.58417	15.1
239.1555	88.7
239.17897	34.1
240.22908	48.0
241.1575	129.4
241.19279	22.3
241.85414	31.0
243.21022	158.2
245.15135	218.7
246.15631	85.1
247.16856	129.3
247.20535	273.0
247.23828	198.0
248.15701	41.8
249.18286	151.8
249.25665	61.5
251.1992	208.1
252.20532	34.0
253.05251	54.3
255.20131	170.1
257.19293	89.3
257.22418	161.4
258.19492	103.6
259.16452	214.6
259.20862	159.4
259.96835	43.0
260.241	47.6
261.04596	54.1
261.18082	132.0
261.25479	40.6
263.16425	173.8
263.19894	81.0
263.23547	155.7
263.2728	229.1
264.2641	60.0
265.09937	12.8
265.21567	297.3
265.88379	71.1
266.17319	65.3
267.21188	17.2
268.27594	19.1
271.08197	88.3
271.20203	396.2
271.26797	7.2
273.18619	167.2
273.22092	141.3
275.23624	203.3
277.07019	117.5
277.18185	197.8
277.21539	295.5
277.24957	53.9
277.28568	273.7
278.22046	43.8
279.10352	248.2
279.23001	221.3
280.23016	132.2
281.11789	74.2
281.14432	88.1
283.04138	141.8
283.09659	11.1
283.97491	13.1
287.20023	199.2
289.19803	196.1
289.21591	183.0
289.26364	12.2
289.28638	37.0
291.19098	84.0
291.27026	16.0
291.30069	337.0
291.58194	11.8
293.10132	29.1
293.2518	536.3
295.26413	171.2
297.13165	29.1
297.21176	19.5
297.25546	284.0
299.27661	35.4
299.30151	10.0
301.25479	98.0
303.22369	16.5
303.27109	39.0
303.32935	38.9
305.24557	101.7
307.11401	121.1
307.2597	100.0
309.14594	79.1
309.31277	58.7
313.2764	10.1
314.45093	20.5
315.2691	171.6
315.30307	202.0
316.31104	18.2
317.32556	127.2
317.36514	6.5
319.12033	173.1
319.19901	51.1
319.26019	123.7
319.28601	65.0
321.1506	9.1
322.15405	133.0
323.24475	31.1
325.24945	134.5
328.95804	56.1
329.28574	262.3
329.31656	305.5
329.38654	8.3
331.13104	75.2
333.1188	123.0
333.27652	94.5
333.31827	49.0
334.15695	111.0
334.24213	147.4
335.1485	137.6
335.17175	103.9
335.25177	66.6
335.32843	60.8
336.15411	131.6
337.18414	67.9
339.26517	91.4
341.27521	38.0
341.30896	20.0
342.28415	131.2
343.08997	47.0
343.25647	184.1
343.3006	39.2
343.33478	35.7
344.2623	132.9
345.2756	424.5
345.31351	168.2
345.94293	26.0
346.27859	13.0
347.25433	290.7
347.2988	173.3
347.32999	59.4
348.1528	139.1
348.29498	90.0
349.18173	122.1
349.30945	281.6
350.13788	116.3
351.30133	42.9
351.92657	87.9
355.32864	216.7
357.2735	179.6
357.31851	176.3
359.31586	77.1
360.11441	15.0
360.29922	22.6
361.16046	47.3
361.2688	92.3
361.31122	94.8
361.33014	21.0
362.27258	69.8
362.76575	55.2
363.18903	119.1
363.23264	28.2
363.2901	157.9
363.31512	100.2
363.93893	31.2
364.32507	103.1
367.26355	21.7
367.30573	97.9
370.72052	35.5
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995.1665	36.5
END IONS

BEGIN IONS
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CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
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SEQ=*..*
IONMODE=Positive
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DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
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SUBMITUSER=N/A
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USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IKY
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INSTRUMENT_MODEL=maXis impact
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IKZ
PEPMASS=506.322671
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 71.0122; sirius atomic difference: -1C, 6H, 1N, 2O, 1P) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IKZ
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IKZ
SCANS=2830
ADDUCT=[M+H]+
EXACTMASS=505.31537072
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MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
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754.12207	240.0
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1299.58875	196.0
1372.25989	140.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IL0
PEPMASS=506.35532
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 71.0448; sirius atomic difference: 2C, 5H, 3N; buddy atomic difference: -3C, 5H, 5N, 2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IL0
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IL0
SCANS=2831
ADDUCT=[M+H]+
EXACTMASS=505.34801992
FORMULA=N/A
SPLASH=splash10-0a4i-0543390000-a144e2c707cc9ca9c426
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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562.07477	25.0
562.20532	13.0
593.22253	17.0
807.42236	36.0
997.07892	18.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IL1
PEPMASS=506.439379
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 71.1289; sirius atomic difference: -3C, 13H, 1B, 6N) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IL1
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IL1
SCANS=2832
ADDUCT=[M+H]+
EXACTMASS=505.43207906
FORMULA=N/A
SPLASH=splash10-0a4i-0896860000-a37123c3d410066b45ac
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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703.0506	20.0
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716.67896	20.0
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863.36829	100.0
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995.84039	88.0
1002.98627	20.0
1008.26935	20.0
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1120.10913	20.0
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1723.51147	20.0
1724.43591	20.0
1755.2168	44.0
1805.94324	20.0
1859.7063	20.0
1935.05054	20.0
1975.97363	20.0
1986.54822	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IL2
PEPMASS=507.258179
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 71.9477) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IL2
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IL2
SCANS=2833
ADDUCT=[M+H]+
EXACTMASS=506.250878710938
FORMULA=N/A
SPLASH=splash10-000i-0012911000-aca18c6c03f604178938
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
146.26598	16.0
147.09872	57.5
148.09886	11.8
148.82578	14.7
151.18698	14.9
153.07581	6.0
154.12016	4.3
155.13788	17.8
156.12912	2.7
157.11922	25.3
161.27411	2.2
164.29108	5.9
165.22064	38.6
167.16394	17.9
171.08032	19.8
172.13373	22.7
173.11771	31.7
175.11343	159.7
176.04208	5.3
177.08203	28.2
178.1235	32.8
179.01031	30.9
180.19719	4.5
181.11783	59.7
182.01216	8.4
183.24724	79.1
185.06859	39.5
186.20859	8.2
187.12434	25.3
188.1566	4.3
189.12451	38.0
191.11972	18.5
191.96884	2.8
193.09885	113.2
194.16277	25.1
195.22028	47.2
196.11186	5.2
197.08943	24.4
198.16885	4.6
199.12923	27.9
200.04581	8.5
201.07629	27.1
201.85699	4.8
203.18997	5.0
204.04355	4.9
205.16501	11.4
206.12244	11.9
207.13194	44.4
208.11078	11.5
209.14767	34.4
210.09827	36.1
211.0636	33.6
212.20815	23.9
213.23056	50.4
214.08011	29.8
215.19016	57.0
216.19862	18.2
217.07648	8.9
218.18652	57.3
219.18074	21.7
220.08438	13.4
221.10172	103.1
222.08688	23.2
223.12311	47.6
223.99573	14.5
225.13171	35.4
226.10071	19.6
227.17023	29.8
228.98079	185.8
229.94016	41.8
231.1933	70.1
233.03969	92.5
234.09526	56.2
235.13541	46.2
236.1783	9.3
237.12579	77.1
238.11478	11.4
239.13574	33.7
240.20264	32.9
241.12042	29.0
242.38086	25.7
243.20593	112.6
244.2045	48.1
245.24988	36.6
246.23381	251.7
247.12619	171.8
248.07739	27.4
249.16266	110.0
249.83578	11.7
251.11588	82.2
252.17268	19.5
253.23035	28.3
254.06757	39.0
255.20178	22.1
256.42575	26.6
257.18793	19.3
258.27582	54.2
259.09158	26.3
260.17654	199.3
261.24637	53.6
262.20654	154.7
263.21658	83.2
264.20404	34.0
265.1969	157.0
266.24969	35.9
267.15082	57.1
268.16327	33.0
269.24658	42.2
270.11206	19.2
271.18143	26.2
272.03461	71.1
273.18103	21.1
274.22845	12.9
275.19797	34.8
276.16043	36.7
277.17661	154.5
278.1315	12.6
279.29236	125.4
280.16113	81.6
281.16507	39.9
282.15067	105.2
283.17697	33.8
284.31308	10.6
285.15787	18.9
286.12201	166.2
287.07059	61.4
288.20746	122.7
289.22598	95.8
290.23349	101.7
291.2179	87.5
292.24701	45.9
293.20062	71.0
294.17819	63.1
295.1561	80.3
296.4053	85.8
297.16818	53.5
298.1554	53.4
299.14676	98.3
300.06604	209.2
301.15771	45.6
302.17831	49.1
303.20706	105.8
304.21463	18.3
305.18008	137.5
306.17291	60.1
307.17151	147.4
308.24094	57.4
309.24554	61.7
310.25476	44.6
311.1514	75.6
312.27969	29.7
313.2009	26.9
314.23703	44.5
315.228	48.6
316.04437	27.9
317.15311	66.0
318.08731	41.0
319.10696	91.2
320.15897	43.4
321.27307	66.4
322.24963	37.4
323.28421	171.3
324.0629	29.5
325.20972	57.2
326.25766	23.4
327.4158	28.5
328.14688	12.2
329.27972	142.4
330.22842	52.8
331.09555	83.5
332.21289	56.9
333.21844	196.8
334.30655	69.8
335.27811	310.6
336.14951	67.9
337.22333	110.6
338.23776	52.2
339.1535	74.4
340.34766	81.2
341.20981	5.1
342.2142	98.2
343.31311	97.4
344.32047	72.3
345.37039	29.4
346.1236	89.0
347.29501	192.4
348.21933	58.9
349.11703	177.7
350.12778	185.2
351.25336	214.9
352.21365	48.9
353.36057	50.0
354.2803	11.2
355.32767	42.2
356.34189	63.2
357.33932	47.8
358.21667	66.0
359.26553	235.4
360.21555	89.2
361.19064	179.6
362.16855	165.9
363.15012	626.8
364.18002	181.6
365.15131	192.7
366.22818	80.9
367.45642	120.4
368.17242	29.3
369.27924	43.3
370.10971	60.4
371.2547	81.8
372.26166	151.6
373.16626	363.2
374.27411	107.9
375.2066	56.2
376.18936	234.3
377.20203	165.5
378.22083	60.7
379.28329	355.4
380.2431	69.2
381.36203	182.4
382.52567	60.3
383.29813	72.5
384.2312	67.4
385.17078	524.5
386.43546	149.2
387.27463	136.8
388.51248	171.1
389.38773	153.0
390.24637	203.6
391.29218	347.9
392.15424	233.0
393.0845	320.9
394.1817	124.9
395.29498	101.2
397.1185	140.0
398.13766	64.4
399.33444	38.4
400.21927	5.8
401.22379	129.3
402.14996	178.2
403.29126	179.2
404.23291	113.5
405.20813	308.5
406.41119	149.0
407.21487	343.2
408.33661	71.3
409.25446	149.5
410.31567	153.9
411.22855	227.3
412.31119	115.9
413.19446	1491.6
414.28162	265.5
415.20792	48.6
416.56323	153.4
417.28622	154.8
418.13339	80.2
419.276	234.8
420.29587	108.4
421.2164	188.1
422.49152	137.5
423.26617	122.2
424.29517	122.4
425.19046	89.0
426.35611	78.3
427.42215	178.9
428.45114	129.9
429.31375	131.5
430.43195	162.4
431.4975	134.1
432.67484	192.8
433.32944	187.8
434.34802	221.4
435.33914	271.3
436.34164	360.4
437.15842	136.6
438.53772	265.6
439.28763	232.6
440.12729	35.3
441.10324	90.9
442.23517	106.2
443.0874	165.2
444.1084	215.7
445.31143	380.3
446.26379	229.2
447.24042	783.5
448.22015	315.1
449.18549	538.1
450.10641	142.6
450.90149	247.7
452.24426	210.8
453.25754	299.7
454.23178	125.3
455.17273	49.4
456.31973	83.2
457.53326	116.7
458.33124	182.2
459.25006	108.5
460.38455	306.4
461.24158	308.8
462.27258	348.6
463.31519	417.9
464.16449	119.8
464.95319	100.0
466.01004	166.8
467.26373	253.3
468.22247	44.5
469.41641	64.0
470.29413	350.1
471.22266	1544.9
471.98166	359.7
472.7756	29.1
473.41342	118.2
474.37115	129.3
475.23776	173.8
476.11932	269.5
477.11978	513.2
478.29971	505.7
479.15714	477.2
479.89703	337.7
481.08612	173.0
482.3204	294.2
483.06982	69.9
483.68616	198.5
484.40381	1556.5
485.61203	847.6
486.38983	272.0
487.21982	221.2
488.36026	2961.6
489.28641	6135.5
490.26486	1445.0
491.81943	1279.6
492.9549	648.5
494.44125	731.6
495.26141	335.4
496.55533	849.2
497.53638	2092.4
498.47638	1811.2
499.39951	324.1
500.38068	394.3
501.37244	29.3
502.39969	144.9
505.19598	8.1
506.76492	155.8
507.97992	60.7
508.66959	10.4
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512.32239	55.8
513.32239	10.1
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515.57593	18.0
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517.3186	27.6
518.28046	68.2
519.42993	29.5
520.33966	85.0
521.32709	5.4
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523.29352	21.1
524.4632	177.6
525.27081	91.4
526.35797	63.4
527.51178	75.9
528.69562	193.9
529.34753	19.5
530.42853	58.7
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532.44165	65.7
535.1095	245.3
536.48047	9.6
537.59912	131.1
538.60303	96.7
539.27026	25.4
540.24512	14.2
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542.16217	28.4
543.31427	57.6
544.453	78.3
546.44501	60.6
547.82623	39.3
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550.60571	47.0
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552.85382	77.5
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555.23541	4.9
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558.61652	51.5
559.44501	49.8
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561.95514	123.9
562.93958	52.9
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565.67743	35.9
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567.81488	37.8
568.99548	2.9
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572.21735	87.5
572.93304	122.0
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575.67664	89.1
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577.32117	77.4
578.16583	87.5
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585.33972	4.3
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593.73218	43.9
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598.28046	33.6
599.32648	5.3
600.49097	71.4
601.40173	1350.3
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607.5332	14.2
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618.8584	120.2
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620.88458	62.5
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624.54089	23.4
625.4856	43.4
626.95813	26.2
628.69757	27.6
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630.83148	109.4
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634.43341	8.9
635.68915	35.5
636.35229	12.2
637.16461	11.5
638.23413	33.1
639.29102	65.3
639.91882	10.7
641.36719	109.5
642.44147	41.3
643.72821	44.9
644.61487	47.6
646.15289	148.5
647.5174	51.1
649.18182	104.9
651.36218	1432.1
652.43335	404.1
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654.1474	72.0
655.23529	131.4
656.44281	43.0
657.42682	37.2
658.65472	28.1
659.61359	59.1
660.38428	23.8
661.07953	3.4
662.37341	17.1
663.34387	56.4
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665.48462	89.8
667.50726	37.1
668.68738	115.5
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670.56848	123.1
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674.62811	69.1
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677.20325	46.8
678.23297	39.2
678.91687	12.4
680.17908	31.1
681.45294	112.3
682.39087	12.0
683.16064	18.7
684.61554	33.3
685.3349	21.1
687.28522	6.0
688.56287	18.6
689.49127	30.2
690.52252	98.0
691.41608	8.2
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693.28802	34.1
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698.52179	33.1
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700.61682	13.6
701.33411	10.7
702.86334	15.9
704.64124	41.3
705.41315	15.5
707.08533	25.4
708.51868	109.1
709.49457	36.2
710.30182	57.4
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720.47913	3.6
722.50513	62.5
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737.43079	1.8
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740.54303	8.6
745.34229	33.2
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757.59778	12.0
759.11859	7.8
760.50305	6.3
761.36945	25.8
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768.43073	91.9
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783.63342	58.2
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802.52655	57.3
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817.53418	4.6
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851.51324	8.4
855.67957	9.1
861.50757	5.3
863.841	27.1
864.86572	9.4
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866.341	1.2
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870.5036	9.9
872.56812	3.3
873.51208	27.9
874.70807	22.1
876.22534	13.5
879.44897	8.4
880.58075	2.5
881.69104	32.2
882.50201	21.2
883.69006	20.9
884.59363	11.5
886.71014	24.4
888.71094	21.2
891.4245	8.3
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896.40454	24.5
898.61133	22.0
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901.6059	34.9
903.20813	21.0
908.60089	3.7
909.84448	16.5
910.48871	9.7
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915.72461	5.3
921.56281	3.2
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929.17291	10.5
932.36987	14.3
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953.3454	4.2
958.79175	8.5
969.53741	4.6
971.64404	6.7
973.53253	21.7
974.47443	3.8
989.59729	103.5
990.63861	30.9
991.61829	26.9
992.66425	31.0
993.66559	8.1
999.70331	3.9
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IL3
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 71.9606; sirius atomic difference: -2C, 1H, 4O, 1P) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IL3
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IL3
SCANS=2834
ADDUCT=[M+H]+
EXACTMASS=506.26379975
FORMULA=N/A
SPLASH=splash10-0a4i-0424390000-f3cb306208fe17156675
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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104.10561	98.0
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118.00954	28.0
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120.96496	19.0
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133.10042	22.0
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137.05089	24.0
137.09779	18.0
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201.15968	28.0
203.14738	27.0
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207.09749	27.0
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505.15768	19.0
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505.38406	66.0
505.42569	36.0
506.25153	44.0
506.3306	104.0
506.44531	22.0
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507.27029	774.0
507.32501	86.0
507.39526	132.0
507.88373	34.0
508.27948	167.0
508.35672	41.0
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509.28021	100.0
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510.24567	20.0
510.3569	183.0
510.57803	17.0
511.28867	17.0
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515.22729	22.0
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528.25903	16.0
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543.43689	32.0
544.35773	29.0
572.16968	21.0
573.20233	14.0
574.29205	24.0
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682.24615	16.0
694.45172	13.0
745.19403	26.0
762.28217	13.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IL4
PEPMASS=507.352205
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 72.0417) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IL4
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IL4
SCANS=2835
ADDUCT=[M+H]+
EXACTMASS=506.344905057642
FORMULA=N/A
SPLASH=splash10-052e-4912000000-36f062878973ff17f766
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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63.49976	1540.2
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119.08544	86473.8
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447.34735	29155.6
448.34933	9068.1
506.25009	1877.5
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IL5
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 72.0555; sirius atomic difference: 4C, 8H, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
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SPECTRUMID=GNPS2LIB00000009IL5
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IL5
SCANS=2836
ADDUCT=[M+H]+
EXACTMASS=506.358704096137
FORMULA=N/A
SPLASH=splash10-0550-2957630000-5658e90acea7700b1580
MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
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182.39893	32.3
185.09129	69.6
187.14677	319.9
187.19237	10.1
189.1265	153.1
189.16339	940.9
189.22473	7.0
189.92859	12.0
192.95514	61.2
193.85939	19.0
195.10753	65.0
195.25645	27.0
195.36858	61.6
197.14523	34.3
199.14944	86.0
201.12611	29.2
203.14169	300.4
204.14189	54.0
205.15674	243.6
205.19659	91.0
205.2458	43.4
205.26541	17.0
205.29243	22.8
207.13258	104.5
208.05322	163.1
208.10884	7.2
209.12979	30.0
211.15129	12.2
213.16264	97.1
217.15622	42.2
223.16655	194.1
227.43924	44.5
229.161	124.0
231.13495	72.2
231.14897	59.2
233.15424	278.6
241.15668	147.3
245.14958	14.0
247.1351	22.0
249.05368	59.2
250.21964	188.8
251.20122	100.8
253.10934	145.3
253.16371	14.1
257.19131	50.4
264.24103	162.5
267.12973	103.4
269.22382	120.3
274.064	82.7
277.19141	216.5
279.20203	88.8
281.15625	119.7
281.2308	149.4
285.17697	12.5
285.21704	188.0
287.27509	117.1
289.21429	73.0
291.06369	100.6
293.20874	115.5
293.26608	6.6
295.23596	79.9
296.20755	45.9
297.24484	88.4
300.15399	110.2
301.28946	507.1
302.09897	65.8
302.23764	33.4
302.28448	106.3
306.40872	9.0
309.20001	46.8
309.26437	48.0
311.26907	174.5
313.21689	506.7
313.28906	6.0
313.57239	35.3
319.22098	398.3
319.30359	10.7
321.27789	33.0
329.28137	888.7
329.36102	155.4
330.27841	64.4
331.22681	345.0
331.25839	144.8
331.74826	15.4
332.23047	58.7
339.23154	84.4
339.29025	102.0
341.26685	13.0
345.28027	47.1
347.29266	583.8
347.52615	47.7
348.29263	213.7
348.34647	8.9
351.26617	54.9
355.26413	214.2
357.24231	200.9
361.22766	58.6
365.30527	495.3
366.47424	25.0
371.25623	81.0
373.2825	10.1
377.2572	62.4
391.30832	15.1
393.29428	48.0
399.30643	159.0
407.31668	43.3
408.32767	22.0
425.20236	44.1
425.34052	145.4
425.61499	15.4
428.32745	59.0
429.26755	34.4
431.30502	45.8
435.32541	90.8
436.32416	25.0
437.42206	6.0
443.34521	299.8
443.41583	12.3
445.2757	15.2
445.33264	138.4
445.42245	7.1
447.34045	49.7
448.31104	55.2
453.3399	25.0
454.34097	57.3
459.34848	10.2
460.74884	49.1
461.32104	30.0
467.1489	67.0
467.23038	50.6
471.34933	653.1
472.2973	20.0
472.35434	76.4
474.23343	17.1
475.0896	28.9
475.24527	57.0
475.27026	34.7
482.53162	18.0
488.79291	7.0
489.27576	25.2
489.35571	2556.7
489.55521	41.8
489.57925	13.2
490.36188	353.2
490.44229	25.5
490.89413	32.1
492.74503	32.0
497.77713	26.1
499.10355	37.5
507.21902	281.3
507.362	2550.1
507.90903	13.9
507.9368	33.2
508.05002	10.7
508.1178	53.8
508.15631	64.1
508.21625	43.5
508.24225	23.4
508.3674	232.4
509.84033	6.1
528.13281	7.6
536.33832	152.3
776.34674	12.4
831.53033	21.0
979.99463	11.8
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IL6
PEPMASS=507.366601
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 72.0561; sirius atomic difference: 4C, 8H, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IL6
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IL6
SCANS=2837
ADDUCT=[M+H]+
EXACTMASS=506.359300884332
FORMULA=N/A
SPLASH=splash10-0550-3967530000-baa1cbb20c3b757c1232
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
41.03817	203.9
43.05401	284.1
53.03883	175.5
55.01679	93.0
55.05552	256.5
57.07118	721.2
57.10126	10.2
59.04745	39.9
67.05466	371.9
67.08821	5.0
69.04543	243.4
69.06988	1736.8
69.10007	22.0
70.07327	108.2
71.04933	68.3
71.08608	775.2
71.11674	8.3
79.04933	203.0
79.08649	5.3
81.03255	119.4
81.04997	13.0
81.07139	341.1
83.08464	87.3
85.06443	115.3
85.09032	8.1
85.47249	36.1
85.91351	11.1
86.09486	92.2
91.05481	73.8
93.06718	43.2
97.06333	596.1
98.9817	93.9
99.08128	150.8
99.43393	27.4
101.05878	78.6
104.10678	678.1
104.14608	14.4
104.27308	11.8
104.29334	25.2
104.3931	62.1
105.07038	226.3
105.10947	170.2
108.08532	76.9
109.10043	202.0
109.23751	54.5
109.3719	18.4
111.1166	61.8
113.05974	103.5
115.0741	359.0
115.11801	12.1
119.08639	144.1
121.09975	360.0
123.08131	147.5
123.11708	901.9
124.11737	166.4
125.00008	215.6
125.05962	3287.1
125.09583	256.1
125.13341	16.0
126.0614	50.3
127.07824	19.4
127.10945	187.1
127.14265	15.8
129.06683	107.0
131.08655	355.9
131.12094	18.1
133.10103	191.6
135.08215	88.5
135.38239	12.4
137.13052	138.6
139.11124	188.0
139.14786	15.0
141.127	584.6
142.12885	122.8
143.07077	975.0
143.13715	12.3
143.43016	31.4
145.81757	13.2
147.11652	580.4
147.16078	15.1
147.41402	42.0
148.11595	26.2
149.13287	552.0
149.81354	21.7
151.11453	26.0
157.0934	34.4
157.11974	76.4
161.13283	120.4
163.1115	25.8
163.14362	24.6
163.15694	34.2
163.46385	33.6
165.16234	102.1
166.05986	93.6
166.1246	32.7
171.11406	68.0
173.13112	223.0
173.15889	15.1
175.15036	500.1
175.19574	13.0
175.27441	22.0
176.14114	129.6
177.08852	171.0
177.12875	171.6
177.16322	130.3
179.14001	180.0
179.17798	8.7
181.11766	80.5
183.11729	201.7
184.07133	284.7
185.07408	152.6
185.13	77.6
187.14694	232.3
187.34874	14.0
187.81551	9.2
187.92514	21.0
188.15569	61.9
189.16388	1476.4
191.1804	109.3
193.08521	58.1
193.11525	52.4
193.56848	48.0
196.99115	55.1
197.12711	173.4
199.14598	206.1
201.12555	119.3
201.16238	258.1
202.03879	128.2
203.14221	834.3
203.17822	275.2
203.4502	31.9
203.58405	28.0
203.85713	22.3
205.15689	367.6
205.19487	67.0
205.45763	55.0
207.17706	832.2
207.40768	39.1
209.12971	182.5
209.15114	290.1
211.12425	169.1
211.14691	201.2
212.15733	30.1
213.16533	129.1
215.14319	543.5
215.19295	20.6
217.15648	152.5
219.13823	53.5
219.21243	33.4
221.14595	73.3
222.00764	82.9
223.13712	99.9
223.16455	258.2
225.18169	42.9
227.08568	75.2
227.12309	259.1
227.17401	21.0
229.13399	26.0
229.15472	20.5
231.19106	54.2
231.21367	100.6
231.95584	177.9
232.00792	11.2
233.1539	456.4
233.62982	9.0
235.1651	108.2
235.19688	40.4
237.1003	28.8
237.14601	66.0
237.18042	137.7
239.1264	107.3
239.17468	131.1
241.15585	178.4
243.20894	57.7
247.12888	54.2
251.16707	127.4
251.19658	29.2
253.15182	49.6
253.19145	244.7
255.20494	76.2
257.15106	238.0
257.22714	14.3
259.19681	129.3
261.26068	104.0
263.20123	141.0
264.27368	138.2
265.40836	11.0
267.17517	48.7
267.20953	516.2
267.51437	13.1
269.15341	113.2
269.22165	39.7
271.16751	128.0
273.21704	301.0
275.17303	11.1
277.2001	73.7
277.21451	73.7
279.23422	189.0
281.17175	134.5
283.18436	81.4
285.2207	1274.2
285.31342	6.0
285.53131	29.1
285.56134	9.6
286.91409	53.3
287.2756	72.0
287.60931	10.1
289.1749	71.5
289.61206	21.1
291.17691	79.1
292.17654	52.1
294.23465	13.1
295.20679	457.6
295.2244	303.5
297.25583	187.0
299.27271	21.2
301.24707	71.0
301.28796	1507.7
301.35788	19.0
301.76245	18.2
301.79929	19.0
301.87726	8.1
301.96896	61.3
302.03354	33.2
302.28665	221.8
304.2337	37.8
305.21408	115.9
307.21466	27.2
309.22147	85.1
311.20264	33.8
311.23077	69.5
311.2724	206.1
312.14777	36.0
313.21704	959.0
314.22607	166.5
316.26791	32.0
317.25293	66.7
319.2283	442.0
319.29788	150.7
320.22083	27.2
321.14896	20.5
321.22449	166.1
321.25391	60.1
322.30957	107.8
323.26758	69.6
327.26151	105.7
328.25989	19.5
329.24722	159.8
329.28351	2340.9
329.49588	14.0
329.78625	21.1
330.10849	16.2
330.29541	95.3
331.22449	922.0
331.26028	200.2
337.24594	68.8
339.23712	69.1
339.27277	47.0
340.24747	64.5
341.20047	77.4
341.23251	48.1
341.25861	121.8
342.40903	18.0
343.22272	128.2
343.78104	19.0
344.57458	24.5
345.23593	226.1
345.27713	171.6
345.33026	6.0
346.21008	38.0
347.29398	1740.7
347.37531	16.1
347.71906	36.9
347.77087	44.8
348.04373	26.3
348.29596	251.7
349.27075	67.4
350.28165	44.0
355.26294	466.0
356.14368	11.3
359.25601	265.4
359.29102	133.0
363.25104	27.8
363.28772	294.6
363.37674	5.4
365.24222	125.7
365.30545	433.2
369.27621	189.2
371.25153	57.6
372.17551	53.7
373.69086	25.2
374.2692	56.1
375.21866	63.1
375.26007	119.4
375.76974	9.0
379.24921	18.1
379.65488	83.4
387.26132	124.9
387.33237	31.3
389.27182	23.0
389.31989	158.0
391.28104	116.8
391.31955	16.0
393.17831	64.0
395.14053	120.0
398.45483	77.5
399.30447	45.1
401.09683	121.6
411.33261	134.0
417.33484	41.8
419.29068	52.0
425.34207	408.9
426.25977	31.8
429.30429	92.2
429.33038	83.3
435.323	210.9
435.82248	24.2
443.35092	423.0
443.98615	28.9
447.34186	19.8
448.28604	81.7
453.33051	536.3
453.68945	11.9
454.03406	35.1
454.32288	34.0
454.38226	32.1
454.51572	15.0
455.29791	43.5
457.20355	56.1
457.33917	157.0
457.38165	29.9
459.45972	17.0
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463.34573	86.7
471.34683	1360.7
471.44824	12.0
471.57663	17.0
471.59927	22.1
472.26419	72.1
472.34833	111.1
473.26364	148.7
475.91373	13.1
476.15823	90.9
486.20303	26.3
489.21674	133.3
489.35608	4866.5
489.4595	12.0
489.87503	14.1
489.93661	18.0
490.09058	38.0
490.36398	386.1
490.55261	24.1
490.74518	21.0
490.85303	11.1
490.87943	25.5
506.35718	70.2
507.22885	184.2
507.36362	6362.8
507.58954	7.1
507.70651	18.3
507.77753	53.6
507.81586	16.4
507.8559	15.3
508.26575	65.3
508.36545	419.1
508.45044	55.4
508.67078	13.3
508.70987	25.0
508.78043	31.0
509.35336	28.2
522.34692	83.2
540.35846	140.7
621.60602	38.1
684.50262	17.6
718.51001	38.3
835.31567	32.8
1169.56909	35.4
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IL7
PEPMASS=507.366852
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 72.0564; sirius atomic difference: 4C, 8H, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IL7
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IL7
SCANS=2838
ADDUCT=[M+H]+
EXACTMASS=506.359551806641
FORMULA=N/A
SPLASH=splash10-0aor-1538290000-180f0851b12db38770bf
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
46.06668	143.5
57.06818	234.5
69.06955	43.8
71.08538	273.1
71.6199	32.9
72.08066	25.9
79.05468	130.0
81.07063	130.3
81.66505	19.9
82.07265	201.0
83.0491	57.1
86.09494	142.6
87.09971	215.9
87.55092	59.7
88.20612	11.1
91.05521	120.3
93.06837	263.0
95.08355	160.3
97.09927	178.5
99.07883	63.1
100.08044	109.9
101.05932	234.6
101.10707	9.0
104.10706	2526.0
104.23691	31.3
104.25002	17.7
104.36527	36.1
104.42072	13.1
104.49894	47.5
105.1098	768.0
105.28246	27.1
105.35027	29.1
105.8148	6.0
115.07792	161.1
119.08463	47.1
121.05851	19.1
121.1007	93.1
124.99896	288.7
125.06023	263.0
125.24947	32.6
125.80955	7.4
126.06274	29.1
126.67404	26.4
135.11755	100.9
140.11182	170.8
141.12779	132.0
142.24748	48.4
142.34447	29.0
143.07166	161.0
149.13229	328.6
149.18011	9.9
153.09114	74.0
155.07217	102.1
157.09732	42.2
158.10347	64.1
161.13023	36.5
163.10887	97.9
163.14709	112.1
164.14485	72.8
165.16229	227.3
167.85399	22.2
171.09778	81.8
171.12683	14.5
175.10742	158.5
177.16182	210.2
179.10777	34.4
184.07285	309.9
186.07153	105.1
186.10042	5.5
187.14958	224.8
189.16284	52.3
193.12175	376.3
193.17914	10.1
194.11932	61.0
194.99846	72.0
195.09569	53.6
199.02377	55.4
203.18141	23.0
205.15955	175.6
205.19713	33.7
205.50249	11.1
209.1161	48.2
211.07373	28.0
211.12999	1500.0
212.1358	97.8
219.13342	44.5
219.17818	17.0
221.14534	69.8
222.93671	155.9
223.1693	158.4
225.14586	234.0
225.16173	157.8
225.20296	8.2
227.12341	41.7
228.36888	52.9
228.93779	48.3
231.16937	44.6
231.20612	175.0
235.16646	110.1
247.14984	41.1
247.16655	62.8
247.20351	83.0
249.21475	90.2
249.94041	28.5
250.01309	49.1
251.16394	76.0
251.19653	62.6
251.23331	81.9
253.15361	128.6
256.17697	70.9
263.1987	145.6
277.21582	34.8
279.15741	51.3
280.21527	41.7
281.2215	64.9
283.18231	207.8
283.237	6.2
283.27185	5.0
283.49442	7.0
284.19211	68.3
285.22183	282.2
291.19708	125.5
292.19833	159.3
293.22269	198.7
295.20758	151.5
301.21008	298.8
301.28738	585.5
301.37021	79.6
301.41977	13.4
301.58347	17.4
305.24316	66.6
306.12613	46.1
309.20038	19.0
311.22849	101.9
311.27707	46.0
313.20789	135.5
317.25134	7.0
319.22433	7264.1
319.29507	74.4
319.33508	5.2
319.40244	43.2
319.58987	8.1
319.69247	9.0
319.72211	16.1
319.85727	19.0
319.91013	30.9
320.22665	414.2
320.81143	118.8
321.25311	96.4
327.32852	183.7
329.22919	42.4
329.2832	329.6
329.33176	8.5
331.22089	67.6
331.25711	26.1
333.24185	65.0
335.22195	99.3
335.24631	108.0
336.94034	31.1
337.23413	703.7
338.23065	46.0
339.24524	282.9
340.25354	57.9
341.24432	73.2
341.379	95.1
343.22195	34.6
344.23727	49.0
347.29129	349.0
348.29272	194.5
348.37247	5.1
348.46326	51.0
352.44147	18.9
355.26047	25.6
359.83047	33.3
360.06805	73.2
361.22476	109.3
365.05969	30.6
365.3194	40.6
366.09857	12.7
367.17587	59.2
371.21954	50.7
375.25562	95.9
381.31058	21.7
393.25662	146.1
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493.34793	112.8
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506.5058	20.0
507.09207	56.1
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507.29602	270.8
507.36417	12251.8
507.53226	75.9
507.58636	5.0
507.66663	49.1
507.74088	64.0
507.85345	55.1
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508.08798	8.2
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508.25247	8.0
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508.55551	27.4
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510.35898	98.1
510.66229	9.0
511.23615	15.0
511.5271	37.3
511.73962	45.1
534.29346	31.6
595.86438	13.3
643.48486	10.1
671.13196	8.4
684.18488	15.2
1171.13123	16.0
END IONS

BEGIN IONS
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DATACOLLECTOR=helenamrusso
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IL9
PEPMASS=507.366562
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IL9
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IL9
SCANS=2840
ADDUCT=[M+H]+
EXACTMASS=506.359261889648
FORMULA=N/A
SPLASH=splash10-0kkj-4869620000-62eb2ec6c9e615adc2b6
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
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830.63947	37.2
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1101.54993	92.6
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009ILA
PEPMASS=507.366601
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 72.0561; sirius atomic difference: 4C, 8H, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009ILA
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009ILA
SCANS=2841
ADDUCT=[M+H]+
EXACTMASS=506.359300884332
FORMULA=N/A
SPLASH=splash10-0kbr-3957420000-4a748254fa02d7e89062
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
38.96375	38.5
41.03762	40.2
41.11916	8.2
43.05445	188.8
55.0538	162.4
57.06912	231.3
66.57949	93.1
67.05437	555.0
69.06996	1786.7
69.10155	31.8
69.29649	45.4
69.4098	24.9
70.07423	139.7
70.12544	13.2
71.08354	158.6
79.05468	26.7
81.06798	135.5
81.30012	47.7
82.07071	62.8
83.07475	75.9
83.46854	17.1
85.06415	156.6
85.09718	98.1
86.09531	391.2
87.04373	260.1
91.05463	47.8
93.0703	12.6
95.04644	97.8
95.0839	187.0
96.08766	108.9
99.08064	446.7
101.06216	27.0
104.10695	2055.9
104.17268	5.0
105.06738	56.7
105.10902	589.7
106.82298	15.5
107.08599	92.3
109.06544	184.7
109.09987	154.3
115.07501	303.8
119.08501	281.7
119.11942	11.0
121.10133	487.6
121.14397	15.7
123.07977	410.1
123.11691	444.2
123.46153	12.6
125.06019	2518.8
125.29662	41.0
125.38004	15.4
125.43147	20.6
125.48103	33.6
125.59289	89.0
126.06023	52.4
129.06812	166.3
130.07811	184.1
130.11452	6.1
131.08167	200.0
131.11568	14.1
131.12814	8.0
133.10126	185.2
135.11493	252.5
135.21336	37.4
137.09624	116.0
139.03336	56.9
139.1114	173.2
140.99167	52.1
141.091	53.8
141.12709	273.0
142.12654	62.2
143.06764	568.1
143.78018	6.1
144.07314	108.7
147.08032	287.8
147.11751	98.2
147.90959	116.8
149.09497	25.1
149.13065	342.5
153.08955	159.1
155.27275	42.2
157.08301	299.3
161.05408	11.6
161.09003	91.5
161.13054	136.7
162.52695	32.6
165.15987	208.2
165.21121	6.1
166.08932	164.6
167.10443	90.5
171.11847	19.1
171.59612	18.4
173.13049	46.1
174.53349	35.3
175.14781	37.6
177.12552	236.1
177.16029	133.8
181.12479	80.4
183.11443	51.2
184.0694	477.4
184.12094	21.3
185.12895	189.4
187.14583	397.7
187.44389	15.3
189.16373	1268.3
189.22243	10.0
189.85118	28.0
197.13242	41.8
198.08546	124.6
201.12549	13.0
201.16495	8.2
203.1424	716.3
203.17911	191.4
203.21811	13.1
204.14018	13.0
205.13052	91.6
205.15715	781.3
205.52193	31.9
207.13811	102.4
207.16832	77.0
207.7433	21.1
208.1899	66.1
211.12752	70.3
215.14221	150.3
215.17828	270.0
216.14784	112.5
216.25275	54.8
216.83191	33.1
217.15541	41.0
219.17599	21.9
220.9487	40.9
221.14622	89.0
221.18646	127.0
223.1279	122.1
223.16269	236.7
223.5256	58.0
224.10136	137.2
224.12994	18.0
227.12314	200.5
227.17828	189.1
227.23134	8.2
228.18164	119.3
228.2132	24.2
229.15977	131.1
230.41971	29.0
231.21698	56.7
233.15494	47.2
235.17024	87.1
235.84085	7.0
236.20416	38.2
236.6864	57.0
239.19771	37.0
241.08597	24.3
242.1669	35.7
243.08235	123.1
243.13272	51.1
245.15309	77.9
245.18877	80.4
247.20966	78.6
247.24391	86.0
249.15112	81.1
250.90445	40.0
251.18094	82.9
251.20093	177.6
253.15511	103.9
253.19783	26.5
255.21619	29.3
257.15317	110.6
257.35742	20.6
259.16251	26.0
261.18387	146.0
261.26614	48.0
265.17737	201.0
265.21548	267.7
266.16217	14.4
267.21243	133.3
267.50858	38.6
269.22437	342.5
269.30322	7.0
274.50284	27.3
275.16272	63.9
275.20178	20.0
277.19705	371.0
278.21313	68.1
279.19482	119.6
279.23331	116.4
280.05774	62.3
281.12912	55.0
281.18033	66.8
281.22256	35.1
284.19055	62.7
285.22015	604.7
285.25125	231.0
286.22415	93.6
286.58362	10.3
287.11438	51.0
287.27243	278.3
287.3085	26.0
288.27167	69.2
289.24692	91.1
291.23895	64.8
295.20255	399.6
295.93704	30.4
297.24713	47.3
299.22797	71.1
299.26401	152.9
299.32175	11.2
301.21365	136.2
301.29034	1155.3
301.80463	12.2
301.9436	28.0
302.28302	68.5
303.237	31.4
305.55582	8.1
309.22113	144.7
309.25549	143.4
311.27545	163.1
313.21542	1963.9
313.3898	8.2
313.55911	19.0
314.224	49.2
315.26053	8.1
318.21445	35.5
319.11063	80.6
319.22229	214.1
319.28064	5.0
319.80127	25.4
321.22733	125.6
323.19342	210.7
323.23489	57.0
323.2746	104.8
327.2619	83.3
329.24966	66.1
329.28348	1946.8
329.61609	125.1
329.69443	63.1
329.72241	31.5
330.2851	26.1
330.67651	33.8
331.22839	855.2
331.26468	142.4
332.13925	106.2
333.25104	290.9
333.27704	186.4
335.25766	35.4
337.24765	198.8
338.22879	112.2
339.25391	251.3
341.25162	132.0
341.30365	8.1
343.22812	51.8
345.24066	111.0
345.28812	17.4
347.2197	15.1
347.29462	1364.0
347.56311	53.2
347.64835	46.3
347.70679	40.2
348.29843	203.6
349.29227	14.3
349.84906	15.0
349.9469	77.0
350.15869	20.5
351.1731	118.3
359.26263	71.1
360.24081	29.0
361.23627	81.4
361.29291	6.2
363.2113	65.1
363.25067	34.1
363.29709	20.0
365.30493	127.9
369.23798	50.1
370.67838	14.1
373.23343	89.1
373.31433	27.0
375.33612	5.5
377.24249	48.0
377.26898	11.1
378.02768	17.2
379.84042	90.2
383.32468	22.0
387.32178	67.8
389.32565	83.3
391.27106	81.5
397.27203	129.1
401.17642	53.4
407.32748	144.6
411.3187	27.6
417.26355	50.5
417.30374	44.9
419.29733	54.0
425.34213	265.4
425.83893	30.0
427.35504	42.4
429.33319	79.0
435.29135	21.5
435.32455	433.6
443.34885	386.9
444.24817	33.3
453.33908	267.0
454.33011	33.2
457.73575	49.6
461.3399	80.0
461.36926	45.5
462.29605	5.0
466.22989	43.4
471.34518	1078.4
472.08917	19.0
472.34296	87.5
474.16534	52.4
475.2081	8.1
475.27112	97.0
485.46866	38.7
486.28339	83.9
489.23703	48.1
489.35492	3517.1
489.72089	11.0
489.75171	22.2
489.94656	10.9
490.12885	25.2
490.18539	166.2
490.26511	64.3
490.35883	523.0
490.43237	8.3
498.81412	103.0
507.21826	128.1
507.24844	92.3
507.36157	3533.0
507.48694	7.1
507.81598	10.1
507.88525	10.6
507.93768	82.5
508.12274	9.2
508.25192	16.4
508.32693	205.5
508.36481	590.1
508.51456	33.8
509.65173	53.2
522.3374	9.2
523.34216	10.4
571.32098	11.4
640.71234	21.9
651.40454	29.6
823.69885	113.9
849.42523	32.1
852.69275	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009ILB
PEPMASS=507.366913
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 72.0564; sirius atomic difference: 4C, 8H, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009ILB
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009ILB
SCANS=2842
ADDUCT=[M+H]+
EXACTMASS=506.359612841797
FORMULA=N/A
SPLASH=splash10-0a70-3968740000-bd95d69d37659c10adc2
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
38.96239	106.6
43.05427	238.3
57.07001	352.6
57.10455	9.1
57.18352	36.1
67.05456	148.0
67.07656	9.1
69.06959	594.7
69.33102	42.6
71.08617	423.4
71.11797	6.2
71.35553	63.5
73.06597	234.1
81.06924	312.1
81.41581	68.0
83.0863	201.4
85.0995	15.1
91.05283	208.4
95.05006	91.0
95.08534	146.4
95.43707	37.3
97.06316	120.5
97.27285	31.3
97.70925	20.3
99.08055	240.3
104.1062	632.5
104.14082	12.0
105.06909	116.4
105.11021	266.7
109.10026	247.1
111.11427	74.8
113.09434	298.0
115.03648	70.0
115.07461	279.8
118.07024	84.7
119.08104	20.9
120.0892	144.0
120.96655	67.0
121.04575	49.4
123.11765	451.8
123.15736	21.2
123.41977	29.8
125.06028	1502.1
125.37405	13.0
126.06076	13.8
127.07037	17.1
129.06828	147.2
131.08366	252.1
133.10043	37.7
135.07793	156.5
135.11382	178.4
135.13956	22.7
136.0835	57.2
139.1104	139.0
141.12801	389.2
141.16866	13.2
143.07112	333.3
143.08415	278.0
143.12685	9.4
145.10101	201.0
147.11464	191.6
148.22931	53.0
149.13557	71.3
151.0764	227.0
151.10651	32.5
151.12657	8.0
152.15172	112.6
157.08829	52.2
159.42844	25.6
161.0928	31.1
161.13499	51.5
166.00108	141.7
167.1044	52.7
171.09906	118.8
173.51578	24.1
174.09135	63.6
175.14882	8.0
177.15886	105.0
178.12988	46.0
181.34644	58.2
184.0705	121.1
184.10028	10.3
187.12483	57.7
187.14818	272.1
188.15012	99.0
189.16454	563.4
189.42032	26.9
190.1673	65.1
191.17992	161.0
193.11777	28.7
201.47484	22.0
203.14314	273.4
205.15813	701.0
205.22379	8.0
206.53113	39.2
207.17589	177.3
208.1391	115.5
209.1489	10.7
210.13583	75.8
211.13492	76.2
211.87776	18.0
211.91205	76.0
213.16571	196.1
215.1423	241.6
217.11948	105.8
217.14949	176.1
218.11885	34.6
219.12151	44.0
219.21278	22.8
221.08151	56.4
221.21593	16.5
221.55194	5.2
221.57666	15.9
223.14473	6.0
223.1711	135.1
225.14465	173.1
225.1826	122.8
229.19783	30.0
231.17111	97.2
231.21156	85.5
233.15593	38.0
233.23012	26.0
235.16833	85.9
235.22061	5.0
237.15007	390.7
237.59464	23.4
241.15117	48.5
245.21982	18.5
251.16246	34.8
253.16333	61.1
260.9024	17.0
260.97247	48.0
263.17526	71.7
263.23029	56.5
265.1933	114.0
267.13889	12.8
267.21262	368.0
267.26816	10.4
269.21768	54.2
277.21619	178.4
277.27374	8.2
277.3912	22.0
278.19702	6.2
279.15958	15.5
281.22339	70.8
285.22137	258.5
285.86444	29.4
286.22299	163.6
286.25757	38.8
286.54718	9.0
287.26654	137.2
289.17868	99.0
291.17606	117.5
291.23322	33.1
293.19806	24.1
295.20563	277.5
299.27414	214.4
301.20642	67.0
301.22943	22.2
301.28857	1346.0
302.28839	317.5
302.35919	25.1
303.22452	35.0
306.24768	69.0
309.25125	49.2
311.19147	18.0
311.27393	236.5
311.91571	28.5
312.27213	76.8
313.21384	720.3
313.27386	34.1
313.92667	19.1
314.18784	100.9
315.23734	33.8
317.24435	105.1
317.30084	18.1
319.21756	434.2
319.71442	28.3
323.23212	107.8
327.22375	38.7
327.75104	9.6
329.21524	198.3
329.28394	1027.8
329.63937	43.6
329.87927	13.3
331.22278	484.6
332.65787	22.6
333.27972	32.1
337.25342	64.1
338.19968	9.6
339.25641	47.3
339.28818	151.4
340.24945	54.0
341.237	10.0
343.22488	16.3
345.24115	82.7
345.27167	171.2
347.26291	34.1
347.2944	1041.6
347.48203	7.3
348.11887	21.9
355.26089	109.2
357.24252	37.0
359.26282	53.0
359.29083	163.3
361.23129	125.5
363.25546	20.1
363.29608	124.1
365.2244	158.5
365.3042	122.6
371.25253	30.1
373.17044	57.6
373.27057	139.5
379.24963	115.0
383.29001	17.1
384.0383	41.6
389.3172	24.1
391.23416	30.0
393.29684	31.9
401.29575	151.7
404.14639	30.2
407.2775	32.0
407.32965	228.5
407.41428	12.4
411.31924	71.3
417.31152	34.0
425.33542	32.9
426.34268	50.6
427.31601	49.7
429.33871	24.0
435.3251	268.3
443.3306	77.2
447.29141	25.9
447.33768	142.1
448.16696	22.7
453.33862	598.2
454.32947	114.4
463.371	61.0
467.22104	76.5
471.34415	1160.3
471.42374	8.1
471.60095	23.2
471.74011	26.1
472.345	264.0
472.51462	23.5
475.19934	152.6
475.32571	77.6
476.10828	29.6
487.34091	69.5
489.35468	3089.1
489.74911	23.0
489.78055	72.0
489.86478	6.2
489.91074	12.2
489.97925	75.2
490.12613	50.1
490.36478	140.4
491.26761	69.0
492.26529	101.8
495.72614	77.2
498.33157	40.6
507.26297	83.6
507.36011	3965.6
507.48547	10.7
507.5665	39.0
507.61743	7.2
507.81778	25.9
507.91141	14.0
507.95441	51.6
508.07196	18.2
508.28268	13.7
508.35785	329.5
508.50659	48.4
508.6199	25.6
508.64896	20.2
508.71573	30.7
547.33777	109.2
656.9007	29.1
793.80597	37.7
813.5686	66.8
1013.51495	40.5
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009ILC
PEPMASS=507.366933
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 72.0564; sirius atomic difference: 4C, 8H, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009ILC
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009ILC
SCANS=2843
ADDUCT=[M+H]+
EXACTMASS=506.359633186849
FORMULA=N/A
SPLASH=splash10-0a4i-2338490000-8b3a42ff898f5ef65170
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
38.96415	53.6
40.96104	155.9
43.05418	123.3
43.97773	120.1
44.04979	242.9
44.07876	5.1
60.0778	36.0
67.05241	53.6
69.07137	113.9
72.08044	217.0
72.17701	26.0
81.06964	222.6
81.10381	11.2
83.04935	111.4
83.06843	11.0
86.0963	182.5
86.13902	5.0
90.90337	256.3
94.07401	172.8
95.08401	42.0
97.06361	47.9
98.06587	52.2
99.98574	110.9
104.10641	432.9
105.10853	168.2
105.14004	10.0
109.10011	204.5
119.08695	97.5
119.69294	19.0
125.05727	124.7
125.09544	97.9
133.56825	17.0
133.98289	125.0
135.11618	45.5
135.38297	29.1
136.92924	98.5
141.09105	95.0
141.12509	153.4
141.14848	24.1
143.06956	116.6
151.07036	21.7
156.0269	27.6
157.1017	48.8
161.13058	196.3
161.16197	17.3
165.08746	135.0
171.01331	10.1
175.14574	72.3
177.16321	141.0
184.07346	333.8
185.07771	38.4
187.14394	62.3
193.11963	267.5
193.16133	109.6
198.10065	61.9
199.00528	78.0
199.14436	114.7
201.16029	86.6
205.11923	66.3
205.15546	130.9
205.18571	8.2
209.11186	137.6
209.14825	136.2
211.13066	534.6
212.13412	77.5
212.93524	8.8
213.93925	101.2
215.14659	52.2
215.17711	9.6
217.14809	30.1
217.19559	65.2
221.15097	21.3
223.13206	79.3
223.16809	191.9
231.17461	64.2
236.11118	115.5
237.1463	255.2
239.15886	113.6
241.10873	21.2
241.18979	18.0
243.17221	10.9
247.16298	162.4
248.2402	107.0
249.18193	78.1
249.2263	7.0
251.53906	30.7
253.14577	46.9
262.22092	76.0
263.1604	154.7
263.20688	10.6
269.94272	93.0
271.24234	74.2
273.0769	41.0
273.21347	77.5
273.25809	285.2
273.33557	8.0
273.97406	5.0
275.26913	16.9
278.19406	10.9
279.08875	53.3
283.22134	42.9
285.21579	72.4
287.23166	67.0
287.267	22.1
293.22766	34.9
295.24329	23.1
295.36279	17.0
299.1998	65.2
301.21307	432.3
301.28555	253.1
302.04611	13.3
302.2103	41.6
302.2919	11.8
303.30228	47.4
303.43954	18.5
304.23352	164.0
305.21185	114.5
307.15033	36.1
307.23312	129.2
307.47955	23.4
311.27191	167.3
311.69229	9.8
313.21811	190.0
313.39218	29.2
313.42914	29.0
315.16055	84.9
317.23352	117.1
318.72198	64.8
319.22595	2977.8
319.69061	7.0
319.88773	17.3
319.93994	33.8
320.22769	277.7
321.23578	72.8
328.37289	9.0
329.25754	122.6
329.27963	202.1
329.75443	8.0
329.95651	6.0
330.03464	35.0
331.26309	38.3
332.2294	97.0
333.16699	80.0
333.19083	23.5
335.18375	68.7
337.23312	717.2
337.52283	43.3
337.54837	9.2
338.22882	246.7
338.31927	33.9
339.25146	156.4
339.29288	11.3
341.20236	127.2
341.2457	160.5
343.2648	44.1
347.29224	365.5
347.67899	30.1
347.85107	23.3
349.23141	156.3
353.2803	109.3
355.42139	23.0
357.25073	21.0
357.27054	8.1
363.24902	81.1
364.17737	102.7
365.24304	73.7
365.30637	122.0
371.16016	57.3
373.21906	21.1
375.18695	78.2
375.29218	34.2
381.23816	82.4
386.6134	32.0
387.2486	205.7
389.26398	34.5
393.30133	167.9
399.10147	95.7
403.28574	37.5
404.34192	18.7
405.2327	76.0
408.11502	59.2
409.46283	120.8
411.32611	35.3
419.22421	128.6
419.29074	13.5
427.354	12.1
429.33707	164.8
429.40173	8.5
430.34265	30.0
432.85986	58.3
432.91379	90.5
433.21649	19.4
435.28601	182.1
435.33145	73.4
436.32544	103.6
437.5993	246.4
437.71011	9.0
443.20877	69.6
443.24783	59.5
443.28369	53.2
443.34842	78.7
447.17545	67.2
448.15945	30.6
448.28943	144.4
453.33926	444.2
454.32999	16.1
455.38669	243.6
455.47198	6.3
459.01138	70.1
459.05981	44.3
461.17508	25.0
461.30219	25.8
461.33325	76.6
461.37708	116.0
461.76526	15.0
466.1868	51.0
470.00238	86.6
471.34396	499.8
471.43845	7.2
472.01443	13.2
475.29221	99.0
476.19421	25.8
476.7724	88.1
477.01959	74.3
487.29932	63.1
489.2515	44.1
489.35684	325.2
489.40472	124.7
489.48999	10.0
489.71741	32.1
489.95432	36.1
490.3219	55.1
490.35831	112.1
491.15326	34.0
493.29041	25.0
503.23941	60.5
503.30591	169.9
503.69461	20.8
505.24878	18.1
506.9389	55.2
506.96295	18.0
507.09564	84.1
507.17166	120.6
507.23206	125.3
507.36508	7979.0
507.73758	17.1
507.78854	61.6
507.84058	79.5
507.90213	22.0
508.23135	19.0
508.27325	38.1
508.36829	665.0
508.43729	41.8
508.49796	6.0
508.52933	17.3
508.57938	108.6
508.78043	33.4
508.84482	61.7
508.89029	36.2
509.44897	12.4
511.49008	33.4
514.34601	30.2
515.34772	5.1
520.2674	86.6
571.72522	28.0
628.22284	17.1
718.89227	45.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009ILD
PEPMASS=507.367267
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 72.0568; sirius atomic difference: 4C, 8H, 1O; buddy atomic difference: 4C, 8H, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009ILD
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009ILD
SCANS=2844
ADDUCT=[M+H]+
EXACTMASS=506.359966845703
FORMULA=N/A
SPLASH=splash10-0kbr-2869430000-bffcf9ce25a1b6327b2b
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
43.05524	275.4
44.04914	81.2
55.05541	43.1
57.06861	12.9
57.48034	11.4
67.05457	367.2
67.08134	6.2
67.11948	22.8
69.06885	264.1
70.03621	105.8
71.04945	275.1
71.08523	266.3
71.22604	21.0
71.29062	19.0
71.33467	14.0
73.06544	392.4
73.10486	9.1
74.00539	127.3
74.02438	11.1
77.03853	150.8
81.06907	211.2
82.0638	84.0
83.08507	184.6
85.10023	59.2
87.07976	87.2
95.08595	208.5
97.06387	172.0
97.09914	154.0
97.63424	26.1
99.08011	225.1
99.12368	6.8
104.10706	1803.1
104.26843	19.1
105.0688	468.2
105.10881	63.3
106.93401	22.3
109.06307	40.3
109.10007	469.0
109.12805	24.3
109.88688	57.8
115.07379	233.4
119.08395	247.3
121.1001	74.2
123.07991	96.1
123.11637	394.9
125.0595	2025.1
125.09778	54.3
125.13329	8.0
125.42759	25.1
125.57326	24.0
125.64731	26.0
125.6906	20.5
127.11002	166.1
127.16039	7.0
132.08897	165.1
133.10313	231.1
135.07582	30.7
135.11264	60.3
139.076	143.6
139.1116	134.3
141.12621	405.7
143.077	559.5
144.07631	14.2
147.07631	36.9
147.11772	161.0
147.17117	6.8
149.03647	174.4
149.09663	293.4
149.13191	352.7
153.09157	30.0
155.00818	77.6
155.10538	110.9
156.1618	42.8
157.08502	252.2
157.12006	7.0
161.12483	85.4
163.14363	54.8
165.16267	70.5
167.10252	36.0
173.13104	154.0
175.10416	229.1
177.12622	151.3
177.15924	109.8
177.59605	62.0
178.15854	22.0
179.14217	58.9
184.07237	260.1
185.13025	201.4
186.13206	27.0
187.15297	48.2
189.11871	44.5
189.16403	713.5
190.16273	32.0
191.17825	188.0
191.22398	8.0
191.66254	9.1
195.00789	21.3
195.17615	116.6
196.13773	50.3
196.72104	19.0
197.01425	38.0
197.13113	59.5
199.1407	83.2
201.16507	12.1
203.14444	649.3
203.19696	14.1
203.49472	10.1
205.15756	428.1
205.22472	14.2
205.63182	49.7
206.15764	93.1
206.65616	29.1
207.17316	676.8
208.56557	141.6
211.10977	65.6
211.14072	53.1
213.12421	84.4
213.16826	113.2
213.39066	33.9
214.16783	23.0
215.14293	171.6
216.14204	60.3
219.21057	153.0
223.1255	46.6
223.17165	334.5
225.15561	27.9
227.12367	77.5
227.14882	93.5
227.17386	65.0
229.1545	32.3
230.12199	152.5
231.13005	50.3
231.17543	126.3
231.20651	282.8
232.1469	138.6
232.21266	28.6
233.15231	165.0
235.16602	156.4
237.14122	41.6
238.06235	57.2
238.50229	27.1
238.58855	53.0
239.14058	15.6
243.17451	17.2
243.20522	85.4
244.1716	125.4
245.22517	59.4
247.16936	145.8
255.16344	62.0
261.18179	18.1
263.20071	47.6
263.2377	104.3
265.17715	53.1
267.21545	34.5
267.42941	52.8
269.05447	39.8
271.16562	12.4
271.24243	46.9
273.22366	41.0
282.17395	25.6
283.12323	82.9
283.18677	96.2
283.67139	10.1
284.1615	5.0
285.09149	129.5
285.17899	118.1
285.2189	1130.8
286.65533	68.4
286.82556	42.7
287.27289	131.4
287.46759	142.2
288.39127	50.3
290.18045	61.2
291.11108	16.2
291.18954	123.8
291.79968	19.0
292.23477	144.8
293.18085	128.0
293.21536	30.0
295.20764	281.5
299.27356	141.3
301.20874	81.8
301.25067	113.0
301.28909	1343.4
302.18561	16.7
302.29248	275.1
305.13052	21.7
305.22797	24.1
308.13202	62.1
309.25687	72.3
311.19867	134.2
311.27155	209.8
311.3396	5.0
313.21707	1057.0
313.26999	95.1
314.21823	128.0
314.69949	65.8
315.23065	135.5
315.26141	203.1
315.47693	25.9
319.22186	303.8
319.25879	85.4
321.23584	87.3
327.22647	146.8
327.26428	116.8
328.01404	29.0
329.19919	17.5
329.28345	2195.9
329.50504	16.2
329.66724	53.1
329.69586	28.7
329.79886	14.0
329.87558	20.1
330.2879	567.8
330.37625	11.1
330.85437	19.3
330.92416	23.0
331.22607	733.4
331.29727	12.2
333.27524	17.4
335.23755	73.9
337.18704	18.8
337.24255	36.9
339.25067	75.1
340.93692	31.8
341.11035	38.9
342.0296	36.1
343.22073	69.4
343.26614	56.6
345.2355	108.9
345.27591	173.7
347.29526	1523.4
347.38385	28.0
348.20111	27.4
348.29626	13.0
349.22852	158.4
349.26846	102.4
353.23962	17.0
353.39676	45.5
355.26257	170.0
355.31458	7.0
357.27414	92.6
359.25195	86.0
361.1799	21.9
361.23447	213.5
362.24011	84.8
365.22189	6.1
365.26462	94.6
365.30209	51.2
365.32816	16.0
365.47449	37.8
365.85132	56.2
369.31461	90.2
370.94266	110.8
371.3028	158.3
371.34277	19.1
375.24606	42.2
375.28604	28.3
377.26752	66.2
379.24384	12.1
381.62463	32.8
383.29083	20.1
387.22552	148.2
388.3671	88.3
389.34564	47.3
396.62643	48.2
397.28067	20.5
401.34662	161.8
401.45453	5.0
403.31201	27.8
407.28665	16.3
407.33578	65.0
415.2283	17.4
419.24084	41.8
425.33194	169.8
429.27542	37.3
429.32974	331.9
431.31552	81.1
432.19168	26.1
435.32782	181.4
435.39099	8.6
443.2222	74.4
443.2529	24.0
443.34714	119.8
443.67398	15.7
444.35669	12.0
446.24323	40.0
449.25226	38.0
453.29633	89.0
453.33176	168.2
453.37726	12.8
461.35483	95.0
471.34906	621.7
472.17343	29.2
472.34549	90.2
472.86136	27.6
473.17133	71.1
475.27701	227.4
476.26291	6.2
481.10168	36.0
489.11584	46.0
489.16718	15.1
489.25357	36.7
489.35629	3234.1
489.4852	11.6
489.92136	30.2
490.18387	47.4
490.3638	387.6
491.51721	21.3
492.26367	66.1
493.31357	18.1
496.34927	46.2
505.24338	170.7
505.28622	117.0
507.16602	76.0
507.26959	282.7
507.36316	3090.7
507.49493	7.1
507.92572	25.1
508.30365	220.8
508.36328	348.0
508.45697	22.0
511.82855	22.6
522.34723	69.7
552.19574	140.6
554.74457	113.2
613.18182	28.0
1190.02075	257.6
1190.20215	57.1
1190.25317	28.1
1190.34973	10.7
1190.41296	8.4
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009ILE
PEPMASS=507.367401
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 72.0569; sirius atomic difference: 4C, 8H, 1O; buddy atomic difference: 4C, 8H, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009ILE
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009ILE
SCANS=2845
ADDUCT=[M+H]+
EXACTMASS=506.360101123047
FORMULA=N/A
SPLASH=splash10-0zfs-4569840000-268aebd467735869dc9c
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
38.96362	12.0
44.04902	116.9
45.03382	50.2
55.05408	104.9
57.07051	46.0
67.05585	159.0
71.08536	328.5
86.0954	240.8
97.06597	259.9
99.11656	61.6
104.1073	554.9
105.10807	33.0
105.31538	27.2
107.08211	52.4
123.11522	97.7
133.06364	101.1
135.07916	91.4
184.07053	252.4
185.09512	127.7
185.13232	25.0
187.14383	38.4
189.15813	90.3
191.145	51.1
197.08676	27.7
199.00656	72.6
203.13934	168.0
203.7674	21.3
204.1844	32.2
205.16051	46.2
207.17125	38.8
213.15282	71.2
213.95576	125.5
215.19182	16.2
217.1557	60.5
219.20511	91.7
228.08685	46.6
235.76707	36.7
239.13922	93.1
241.12112	88.6
242.05458	36.0
247.20419	167.2
247.25777	5.3
257.79797	15.0
261.15887	67.0
261.19836	5.0
271.20346	80.6
277.21527	153.8
278.19263	8.4
280.96512	12.6
285.21558	193.5
287.26691	55.8
293.20258	64.2
295.20544	242.8
295.27896	8.0
301.28882	350.6
309.28699	57.0
311.28397	16.0
313.21976	70.5
315.26843	98.6
320.22723	55.2
329.27838	185.3
331.22681	346.8
339.27539	25.4
339.61176	5.5
343.2262	45.1
345.27652	32.3
347.29752	422.1
347.3793	9.7
349.94617	42.4
350.86203	45.8
352.99628	72.5
355.25803	88.9
361.22574	82.2
365.3063	218.1
373.27118	86.8
388.72195	67.5
389.31476	186.0
389.39679	5.6
399.23438	33.3
408.31992	47.1
411.21402	119.0
411.31876	124.3
414.34146	15.1
417.31509	119.7
417.36661	11.8
425.29971	93.1
425.32816	29.4
425.35019	25.3
427.37527	47.4
435.2785	87.1
435.32803	30.1
443.3526	255.3
443.4108	16.0
453.33356	272.0
454.34088	49.4
457.20041	48.9
464.41907	78.3
467.18332	33.0
471.3486	22.6
473.17746	174.3
473.24213	7.9
475.34485	47.4
489.35547	460.4
490.15125	31.0
492.15585	34.9
496.34415	75.4
507.14929	110.3
507.26343	181.5
507.3642	936.1
509.31317	58.2
522.3595	50.7
534.22308	130.7
738.55383	17.1
776.47577	10.1
891.43494	37.0
891.84991	31.5
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009ILF
PEPMASS=507.367593
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 72.0571; sirius atomic difference: 4C, 8H, 1O; buddy atomic difference: 4C, 8H, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009ILF
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009ILF
SCANS=2846
ADDUCT=[M+H]+
EXACTMASS=506.3602932
FORMULA=N/A
SPLASH=splash10-0a4i-1797650000-645001a8524cdf622218
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
79.05394	29.0
81.07137	39.0
83.0849	84.0
85.02795	26.0
85.06327	26.0
85.94573	17.0
86.00967	30.0
86.09634	23.0
86.38241	11.0
86.95571	37.0
87.04277	27.0
91.05435	71.0
92.05197	28.0
93.06853	93.0
95.08493	78.0
98.0584	21.0
99.08073	105.0
101.05859	27.0
105.06133	16.0
107.08585	62.0
109.06346	24.0
109.1019	84.0
110.04499	25.0
111.08143	28.0
113.06203	32.0
113.0947	24.0
115.05576	25.0
117.0724	47.0
119.06799	16.0
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909.48914	28.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009ILG
PEPMASS=507.372559
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 72.0621; sirius atomic difference: 4C, 8H, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009ILG
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009ILG
SCANS=2847
ADDUCT=[M+H]+
EXACTMASS=506.36525859375
FORMULA=N/A
SPLASH=splash10-05u2-5931100000-c0ef681c0130221c6a02
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive Plus
IONIZATION=ESI
CHROMATOGRAPHY=LC
50.36778	655.6
50.37111	532.5
52.37231	882.0
53.0394	716.3
53.28205	718.8
55.01865	1180.1
55.05499	16460.4
56.0585	730.5
56.36769	692.8
56.37019	1082.1
56.37429	721.4
57.03432	3329.6
57.07066	8440.7
59.04996	1242.5
67.05489	26535.6
67.05823	1226.3
69.03429	800.6
69.07053	29158.5
69.73491	3559.0
69.73898	1603.7
70.07412	710.3
71.04973	7106.8
71.08617	13100.7
73.06529	933.3
79.05477	13810.8
81.0342	754.8
81.06557	855.6
81.06697	1068.7
81.07044	52481.2
81.07542	906.9
82.07378	3527.6
83.04974	8220.7
83.08604	13833.8
84.08141	937.4
85.02881	753.9
85.06532	14569.9
85.10174	6439.1
86.09679	1397.6
87.04455	4870.4
89.06026	786.5
91.05482	9090.1
93.07035	25496.0
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95.0797	1250.3
95.08595	45472.2
96.08929	2881.1
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97.10155	9309.8
99.04459	3149.8
99.08091	24123.9
100.08376	862.2
101.0601	17120.4
105.07023	15021.8
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107.04951	1140.0
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108.08904	1716.6
109.06528	5297.4
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129.07007	3549.6
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135.08084	8070.1
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136.08401	676.5
136.12021	1441.0
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139.07542	1165.4
139.11174	4802.2
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143.07034	12004.8
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144.07364	838.8
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145.10117	16605.7
146.10445	2822.5
147.06487	1058.7
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148.11987	1514.9
149.09622	10673.0
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150.13554	1361.8
151.07465	740.0
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153.05525	798.1
153.09094	1625.3
153.12781	960.1
155.08546	3529.0
157.10136	7461.1
159.08099	2855.9
159.11685	16037.5
160.12039	970.7
161.08258	907.8
161.09596	5374.3
161.13255	14447.3
162.09991	890.4
162.1357	1425.9
163.0759	1012.5
163.1116	6012.9
163.14824	6631.8
165.09123	5912.6
165.12769	1197.4
167.10683	2921.7
169.10126	5436.3
170.10457	1132.3
171.10336	1218.1
171.11668	10294.5
172.12016	835.5
173.09633	3779.1
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174.13574	1029.7
175.0979	947.7
175.11188	5989.7
175.14821	9105.1
176.1515	897.7
177.09073	847.8
177.12759	4850.8
177.1638	3389.5
179.10713	2896.9
179.14328	1695.7
181.10143	3600.1
181.12228	3070.0
183.11694	8417.9
184.1212	784.4
185.09647	850.2
185.13281	9914.9
186.13605	1213.3
187.11205	4201.7
187.1481	8856.5
188.15176	835.8
189.12752	3083.5
189.16432	6761.4
191.10648	1527.5
191.14433	2522.4
191.17918	1275.8
191.9568	795.6
193.12283	2936.1
193.15935	1186.4
195.00314	8341.7
195.11731	3549.2
195.13734	1576.8
197.13303	5214.5
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488.34518	5461.7
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490.36542	5449.3
506.36328	14994.9
507.31366	16477.6
507.3681	15156.1
508.31525	5047.6
508.3714	4688.3
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009ILH
PEPMASS=507.368445
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 72.0579; sirius atomic difference: 4C, 8H, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009ILH
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009ILH
SCANS=2848
ADDUCT=[M+H]+
EXACTMASS=506.36114451
FORMULA=N/A
SPLASH=splash10-0a4i-0223590000-6403f3108aebe129f6e7
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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507.25168	21.0
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508.37024	104.0
509.32764	113.0
509.37646	103.0
510.35901	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009ILI
PEPMASS=507.368402
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 72.0579; buddy atomic difference: 4C, 8H, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009ILI
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009ILI
SCANS=2849
ADDUCT=[M+H]+
EXACTMASS=506.36110226
FORMULA=N/A
SPLASH=splash10-0pb9-0868790000-35190a1d191fa016e5a3
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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637.22791	25.0
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768.27423	18.0
807.10925	33.0
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863.29883	32.0
969.56799	18.0
970.56958	24.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009ILJ
PEPMASS=507.368483
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 72.058; sirius atomic difference: 4C, 8H, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009ILJ
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009ILJ
SCANS=2850
ADDUCT=[M+H]+
EXACTMASS=506.36118303
FORMULA=N/A
SPLASH=splash10-0a4i-1798660000-43221388796d9011fb7c
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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85.03939	29.0
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END IONS

BEGIN IONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
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USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009ILK
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009ILL
PEPMASS=507.369429
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
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INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
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USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009ILL
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MS2_EXPLAINED_INTENSITY=N/A
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009ILM
PEPMASS=507.369552
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 72.0591; sirius atomic difference: 4C, 8H, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009ILM
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009ILM
SCANS=2853
ADDUCT=[M+H]+
EXACTMASS=506.36225178
FORMULA=N/A
SPLASH=splash10-0a4i-0898750000-ca9380906fdd390018f5
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
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CHARGE=1
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FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
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FILENAME=C26_library_final.mzXML
SEQ=*..*
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NAME=Candidate bile acid C26_dihydroxy (delta mass 72.0591; sirius atomic difference: 4C, 8H, 1O) [M+H]+
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DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
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USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009ILN
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INSTRUMENT_MODEL=maXis impact
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009ILO
PEPMASS=507.36983
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 72.0593; sirius atomic difference: 4C, 8H, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009ILO
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009ILO
SCANS=2855
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MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009ILP
PEPMASS=507.378088
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 72.0676; sirius atomic difference: 4C, 8H, 1O; buddy atomic difference: 3C, 8H, 2N) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009ILP
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009ILP
SCANS=2856
ADDUCT=[M+H]+
EXACTMASS=506.37078791
FORMULA=N/A
SPLASH=splash10-0a4i-0245390000-01191b6ea75bb15a5bd9
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
79.05381	27.0
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507.3649	66.0
509.31702	60.0
510.37299	18.0
511.33099	42.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009ILQ
PEPMASS=508.341201
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 73.0307; sirius atomic difference: -1C, 8H, 1N, 2O, 1P) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009ILQ
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009ILQ
SCANS=2857
ADDUCT=[M+H]+
EXACTMASS=507.33390134
FORMULA=N/A
SPLASH=splash10-0a4i-0556490000-c81d34f6a5ec4824d6a8
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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474.36462	33.0
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482.27042	18.0
487.33508	47.0
488.3273	19.0
488.37924	27.0
489.28906	34.0
489.34393	58.0
489.46439	17.0
490.29047	33.0
490.34271	125.0
490.64966	19.0
491.32739	18.0
491.37271	67.0
492.11276	23.0
492.30783	37.0
493.37076	20.0
494.30002	14.0
495.33636	18.0
495.39389	33.0
504.61841	13.0
504.73328	34.0
505.298	88.0
505.3533	472.0
506.26801	14.0
506.35663	216.0
506.40085	40.0
506.44119	20.0
507.19028	34.0
507.25629	40.0
507.36667	167.0
507.40527	92.0
508.1474	18.0
508.26035	19.0
508.34073	633.0
509.22659	24.0
509.26318	11.0
509.35001	204.0
509.43781	20.0
510.255	30.0
510.3223	200.0
510.38031	113.0
510.48001	21.0
511.33435	103.0
511.8403	46.0
512.33673	42.0
512.38806	71.0
512.57532	12.0
512.83881	21.0
513.30457	11.0
525.36194	32.0
533.37891	16.0
544.25385	28.0
547.34595	17.0
559.3468	20.0
575.48639	24.0
629.18854	29.0
714.28766	25.0
733.23297	19.0
754.59467	20.0
759.40057	15.0
796.53571	13.0
808.56873	24.0
855.92279	30.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009ILR
PEPMASS=508.345943
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 73.0354) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009ILR
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009ILR
SCANS=2858
ADDUCT=[M+H]+
EXACTMASS=507.338643268557
FORMULA=N/A
SPLASH=splash10-0a4j-3736190000-8af361ab97ff0fdcd480
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
53.5559	838.8
53.97746	862.6
54.17185	1241.1
57.03397	2610.0
57.75556	1058.1
58.02562	948.8
61.02868	2528.0
69.03383	6526.8
71.04958	1907.4
72.08102	6210.9
73.02852	1540.4
76.08418	1077.2
77.12309	1057.9
81.03355	1578.4
84.0807	4947.8
85.02848	17562.0
87.04422	2189.9
88.07558	2404.7
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90.75645	1182.5
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97.02826	8011.9
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107.04903	2514.9
107.08553	1446.6
109.02854	2283.6
114.09126	24641.0
121.06446	1513.9
121.10125	1418.2
123.04364	1268.9
127.03885	7831.9
131.04895	6975.5
134.58096	1173.9
137.05991	12882.8
138.06242	1150.8
140.06912	1330.8
147.04395	31372.5
148.04745	5299.3
149.05994	1470.8
151.03906	4862.1
151.07568	2587.1
161.05963	2873.2
163.03897	14825.3
163.07535	5871.9
164.04262	1160.8
165.05461	9066.8
167.07024	2083.1
177.05434	2545.6
177.16411	9578.2
179.10597	4619.5
187.07704	1125.0
189.05447	1598.9
189.09081	10988.0
195.17422	1712.3
201.09042	2483.0
205.08667	1345.8
207.10072	2011.4
213.18488	1778.1
219.08116	2640.9
219.10164	53506.2
249.11276	1471.3
265.14023	6163.0
267.15683	8370.0
274.25452	2012.6
289.07016	1324.1
292.26376	8981.0
309.36942	1416.9
310.27216	15273.6
311.27783	2036.7
328.28452	34559.0
329.10159	1865.5
329.28851	9454.7
345.22232	1391.1
346.29538	74918.3
347.29849	19533.3
377.15854	2270.5
410.32248	1283.2
490.33713	20595.5
491.34085	5838.7
508.34756	162124.4
509.35049	53595.9
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009ILS
PEPMASS=508.34778
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 73.0373; sirius atomic difference: -1C, 7H, 1N, 4O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009ILS
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009ILS
SCANS=2859
ADDUCT=[M+H]+
EXACTMASS=507.340479737066
FORMULA=N/A
SPLASH=splash10-004m-1149000000-7f126c5ab7690c498e4e
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
50.26087	1245.1
51.05543	1147.0
51.10617	1005.2
53.39373	1021.4
55.05476	3326.3
57.07043	7537.6
58.57552	1084.8
58.86826	1096.2
61.0289	1542.6
68.78632	1020.1
69.07027	9118.2
71.08589	1330.0
71.42081	1357.0
72.0444	1270.3
79.93894	1249.7
83.08566	10056.0
85.02821	1651.7
85.10108	1738.5
88.03922	3359.5
97.02887	1665.3
97.10108	10062.7
104.36504	1185.2
106.04984	24347.2
111.11678	6049.2
118.04214	2365.4
118.0499	33947.5
120.04701	1476.9
129.72215	1190.7
137.80846	1492.3
188.59929	1335.8
240.26868	164195.6
241.27177	8884.9
310.27478	2385.9
328.28455	198634.6
329.28784	18583.4
346.29565	108352.2
347.29816	5666.5
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009ILT
PEPMASS=508.348233
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=33.3333
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 73.0377; sirius atomic difference: -1C, 7H, 1N, 3O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009ILT
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009ILT
SCANS=2860
ADDUCT=[M+H]+
EXACTMASS=507.340933454382
FORMULA=N/A
SPLASH=splash10-0a4j-8108090000-4ed9fca53f8c02d59f81
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
53.03951	61805.9
55.01876	39798.8
55.05534	151510.9
56.05062	180280.0
56.48077	85586.9
56.48383	220611.3
56.595	79006.3
56.85638	32666.4
57.0346	129889.7
57.07087	43949.5
57.38084	33387.8
58.06627	158493.1
61.02944	131061.8
65.5312	33282.7
65.7247	33961.5
67.05527	145506.7
67.73759	33722.7
69.0345	513956.2
69.07093	106147.2
69.16788	33654.3
70.06602	214238.0
71.05009	58495.4
72.04578	55550.2
73.02943	175329.1
74.06107	1121037.6
78.11834	36308.3
79.05548	79833.7
80.05121	33651.1
81.0349	143076.6
81.07143	81566.0
82.06651	198614.8
83.08692	46006.7
85.03001	747822.6
86.06158	208620.1
87.04583	103869.6
94.06732	528637.4
95.08764	112209.4
96.08264	126152.9
96.26942	36433.1
97.03078	230373.8
98.06236	120577.1
99.04647	84340.8
100.07789	38496.3
108.08356	226556.6
109.03145	109771.3
112.07871	88657.4
124.07737	74411.2
127.04051	142572.8
127.08611	72805.2
128.07117	38933.0
130.08676	42918.6
142.0865	47542.4
142.19095	46156.8
145.04944	56048.0
146.08119	235377.3
169.1492	37529.9
177.05457	63567.1
224.23764	111776.7
250.25294	51505.2
262.25174	91991.1
272.12497	45959.1
292.26312	168790.6
310.27271	384503.8
311.27661	75762.1
328.28403	1578478.0
329.28745	323900.5
346.2948	4037219.0
346.33939	81411.3
347.29794	833975.3
388.30634	61401.2
490.33893	79477.9
508.26825	93066.7
508.34793	5825285.5
509.14368	48155.2
509.35141	1629974.8
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009ILU
PEPMASS=508.374932
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 73.0644; sirius atomic difference: 2C, 7H, 3N) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009ILU
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009ILU
SCANS=2861
ADDUCT=[M+H]+
EXACTMASS=507.36763151
FORMULA=N/A
SPLASH=splash10-0f89-1934220000-631ec4982a7911eda8b7
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
57.0204	236.0
58.50086	232.0
59.09529	244.0
64.20563	144.0
68.56327	336.0
84.39931	180.0
86.09325	244.0
86.94745	164.0
89.53349	124.0
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93.14661	216.0
94.44992	264.0
95.08744	448.0
98.10088	260.0
98.98473	564.0
103.27629	336.0
104.10723	4596.0
104.87435	120.0
105.07508	200.0
105.11311	212.0
106.0481	272.0
106.44764	272.0
106.89725	128.0
107.0864	228.0
108.0905	144.0
109.10758	204.0
110.10231	212.0
111.11832	192.0
113.05651	168.0
119.09309	268.0
121.09828	308.0
121.87931	128.0
122.6728	204.0
123.04074	152.0
123.12101	264.0
124.01501	224.0
124.85317	204.0
124.93314	408.0
124.94727	316.0
124.99971	2064.0
127.00123	228.0
128.27904	168.0
130.0887	212.0
136.93025	388.0
137.09312	256.0
139.13246	252.0
140.0672	184.0
142.03484	196.0
146.96774	132.0
148.79759	128.0
149.13724	240.0
150.69244	252.0
151.14909	204.0
153.38113	240.0
154.99783	280.0
155.02016	176.0
155.14882	136.0
156.01164	224.0
157.12343	272.0
162.61481	140.0
163.01437	200.0
163.14502	188.0
163.59979	176.0
165.07912	292.0
166.06175	652.0
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166.17264	132.0
167.04498	232.0
167.06677	168.0
167.10152	128.0
167.981	556.0
168.1438	304.0
169.02646	152.0
171.07161	148.0
173.02357	364.0
177.11153	176.0
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181.02731	188.0
181.09111	192.0
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182.02855	220.0
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182.11436	192.0
183.0618	468.0
184.03738	192.0
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186.32579	132.0
186.3692	176.0
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1174.36511	220.0
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1252.08032	304.0
1369.93518	272.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009ILV
PEPMASS=508.37652
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 73.066; sirius atomic difference: 2C, 7H, 3N) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009ILV
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009ILV
SCANS=2862
ADDUCT=[M+H]+
EXACTMASS=507.36922037
FORMULA=N/A
SPLASH=splash10-0r6u-0758390000-19b2c28c60dd3af32eb7
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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523.33362	13.0
524.35443	30.0
631.41705	26.0
746.4657	38.0
830.49963	23.0
916.52374	21.0
1959.28418	46.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009ILW
PEPMASS=508.39856
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=20.8399
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 73.0881; sirius atomic difference: 4C, 11H, 1N; buddy atomic difference: 4C, 11H, 1N) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009ILW
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009ILW
SCANS=2863
ADDUCT=[M+H]+
EXACTMASS=507.39125957
FORMULA=N/A
SPLASH=splash10-052k-1931100000-be762b50e77317e9f28a
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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686.453	88.0
705.34674	140.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009ILX
PEPMASS=508.4
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 73.0895; sirius atomic difference: 4C, 11H, 1N); potential ISF/adduct/isotope [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009ILX
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009ILX
SCANS=2864
ADDUCT=[M+H]+
EXACTMASS=507.3927
FORMULA=N/A
SPLASH=splash10-06ea-4931100000-9f8752007b5aaef410f2
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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55.01842	3436.8
55.05474	50696.9
57.03397	7551.4
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67.05457	124103.4
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70.05379	1451.5
70.79306	1469.5
71.0494	26778.2
71.08584	52460.7
73.02854	1945.7
73.06516	4348.4
74.09684	2339.8
79.05439	53585.0
80.05777	1935.1
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82.07337	7020.0
83.04928	21862.6
83.08563	70357.5
84.08887	1724.8
85.02859	2815.7
85.06489	28511.7
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509.31812	3286.7
509.38629	3794.8
END IONS

BEGIN IONS
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COLLISION_ENERGY=35.0
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FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
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DATACOLLECTOR=helenamrusso
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INCHI=N/A
INCHIAUX=N/A
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MS2_EXPLAINED_INTENSITY=N/A
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1000.45984	18.0
1000.65558	66.0
1092.62817	21.0
END IONS

BEGIN IONS
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FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
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FILENAME=C26_library_final.mzXML
SEQ=*..*
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ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
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USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009ILZ
SCANS=2866
ADDUCT=[M+H]+
EXACTMASS=508.27881184
FORMULA=N/A
SPLASH=splash10-0a4i-0836490000-11b91a3da7e8f5780c7c
MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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401.2312	21.0
403.29071	19.0
408.2771	23.0
408.83438	20.0
410.189	24.0
411.40649	18.0
418.72687	22.0
420.29782	27.0
425.3425	27.0
429.22717	19.0
429.32669	12.0
430.30099	23.0
435.3298	24.0
436.13449	14.0
440.19672	20.0
443.24683	25.0
447.20453	13.0
450.31262	15.0
455.25101	32.0
455.95456	26.0
459.25241	35.0
462.77228	29.0
467.21118	20.0
470.31741	16.0
471.28857	15.0
471.33179	27.0
473.27524	26.0
473.36069	36.0
474.36465	32.0
478.3244	11.0
480.2861	17.0
483.28094	21.0
484.58685	19.0
485.70477	21.0
485.79544	33.0
487.89584	22.0
488.22559	24.0
488.34033	21.0
489.3009	33.0
489.35056	137.0
489.504	11.0
490.31879	24.0
490.37018	56.0
491.25717	24.0
491.37543	17.0
492.33301	29.0
493.32089	20.0
494.72742	16.0
496.35181	84.0
497.34128	39.0
498.32947	18.0
498.84967	19.0
499.22644	21.0
501.28839	26.0
503.23001	17.0
504.23865	32.0
505.67883	19.0
506.24539	25.0
506.36026	927.0
506.72672	34.0
507.06418	30.0
507.36356	370.0
507.79019	29.0
507.82877	41.0
507.86932	18.0
507.97641	16.0
508.06076	13.0
508.2478	15.0
508.34003	339.0
508.39981	63.0
508.64325	21.0
508.82257	19.0
508.86353	25.0
509.17154	14.0
509.21768	25.0
509.30212	59.0
509.34021	93.0
510.24136	25.0
510.29123	27.0
510.35178	62.0
510.42273	27.0
510.8024	63.0
510.96979	11.0
511.31619	25.0
511.35617	36.0
511.41086	21.0
511.79892	21.0
512.03503	18.0
512.37451	47.0
512.43732	17.0
512.54437	21.0
513.25494	14.0
513.35144	27.0
515.30231	15.0
517.25769	16.0
518.32458	98.0
519.31	36.0
520.29657	48.0
521.3006	21.0
525.17493	16.0
531.25226	15.0
537.3092	35.0
541.31384	29.0
542.40259	18.0
551.52197	24.0
675.2616	15.0
686.26422	13.0
706.29724	22.0
715.42456	30.0
746.35614	21.0
923.42914	17.0
926.58368	22.0
961.56903	14.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IM0
PEPMASS=509.290863
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 73.9804; sirius atomic difference: -6C, -1H, 1B, 1Cl, 5N, 2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IM0
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IM0
SCANS=2867
ADDUCT=[M+H]+
EXACTMASS=508.283563037109
FORMULA=N/A
SPLASH=splash10-0f6x-0024931110-a084a858407596c957d0
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
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153.0923	26.7
158.13071	12.9
159.17937	11.0
161.12276	8.0
163.13773	8.4
165.20261	17.0
167.05124	4.4
171.10806	13.5
171.98715	6.0
173.2585	7.0
174.41602	19.8
175.1942	138.5
176.07158	37.5
178.10625	6.0
179.41028	10.0
181.33408	10.1
182.07443	4.2
183.20584	37.6
185.25464	58.2
186.16171	38.1
187.20715	15.9
188.20686	3.9
191.17253	45.0
192.25714	10.5
193.27222	28.7
194.15898	34.7
195.04916	32.8
196.25385	4.5
197.11215	20.5
198.26184	15.7
199.27481	27.6
200.25095	8.9
201.19641	6.9
203.19	6.3
205.26939	4.1
208.16992	4.1
209.06818	13.1
211.17459	16.1
212.07027	23.1
213.22627	178.2
215.2254	42.9
216.12692	29.0
217.19325	21.2
218.51584	24.9
219.16756	7.5
221.22919	62.7
223.2052	57.0
224.13116	36.8
225.28345	34.7
226.50882	2.9
227.18756	5.6
229.07629	44.6
229.84555	17.4
231.17389	31.6
233.18761	40.6
235.24106	30.4
237.13292	12.3
239.18578	30.9
240.20383	22.0
241.17563	33.6
243.23283	40.4
244.19882	48.2
245.13535	34.2
246.90666	82.0
249.00638	27.2
250.15625	4.5
251.32324	38.8
252.27065	28.1
253.22031	35.2
255.29846	31.9
256.28391	45.5
257.35382	26.2
258.19391	20.0
259.16968	21.1
260.31226	9.7
261.57822	23.6
262.28619	5.9
263.20374	21.1
264.26147	10.6
265.07684	49.3
266.26865	22.4
267.33081	71.3
268.19498	25.1
269.21344	14.4
271.22906	29.3
273.20551	32.1
274.49884	31.9
275.15088	259.7
276.04721	38.1
277.17792	51.8
278.1684	43.7
279.2868	63.1
280.18915	9.5
281.21619	97.4
282.21179	16.6
283.27817	48.5
284.34363	30.5
285.17426	22.0
286.21124	39.1
287.66724	8.7
288.31836	293.0
289.28012	79.9
290.21045	11.3
291.28036	79.5
292.16779	23.9
293.21869	48.7
295.15378	16.8
296.23804	9.5
297.22156	98.0
298.12363	17.2
299.47015	39.8
300.30682	28.9
301.24603	25.4
303.08929	32.8
304.29016	5.4
305.31647	35.6
306.29263	32.8
307.26111	10.1
308.31213	14.8
309.24426	65.4
310.22418	561.7
311.08441	37.2
312.19202	7.6
312.89975	48.1
314.33075	11.2
315.41769	3.7
316.65323	36.9
317.39459	35.9
318.181	2.5
320.32239	10.0
321.30399	55.4
322.20114	6.2
323.29724	41.4
324.12695	15.6
325.47925	29.6
326.34625	166.2
327.2218	53.4
328.37189	14.1
329.28766	52.9
331.37643	16.2
333.24457	52.0
334.31366	11.2
335.23889	71.5
336.27008	30.6
337.31091	44.7
338.35638	61.7
339.4054	47.9
340.17749	6.4
341.3299	35.2
342.29626	36.7
343.12012	38.7
345.34216	25.9
346.22601	9.7
347.29233	66.0
348.27698	20.5
348.93909	16.2
350.56189	31.4
351.34033	39.8
352.26843	15.7
353.2117	27.8
354.36108	42.5
355.28113	11.8
356.21967	18.2
357.02179	3.1
357.8306	16.3
359.24176	16.2
360.367	113.3
361.37427	16.9
362.37012	28.2
363.27081	86.0
364.28101	69.3
365.34995	45.8
366.23364	28.6
367.38361	45.8
368.38043	20.8
369.08224	37.0
370.18225	48.4
371.30716	32.7
372.40802	129.1
373.46716	12.8
374.18024	5.4
375.39984	48.6
376.21118	54.3
377.24155	83.9
378.23669	13.3
379.1062	82.8
380.02722	75.6
381.37402	82.1
382.40991	53.2
383.33832	62.6
385.37793	31.4
386.33167	8.5
387.23511	97.8
388.2738	388.8
389.3208	145.0
390.39313	56.6
391.39423	65.6
392.22723	42.7
393.35516	132.6
394.276	84.2
395.37891	93.0
396.15686	55.0
397.19983	115.8
398.2019	28.0
399.38977	59.3
400.17456	93.1
401.76019	99.2
402.61938	144.9
403.32416	96.2
404.5321	55.7
405.49664	53.3
406.2821	29.9
407.396	76.1
408.43903	34.2
409.36841	44.2
410.16718	26.7
411.28223	39.7
412.28485	97.7
413.42352	70.5
414.29333	25.0
415.27386	76.7
416.29498	26.8
417.35223	63.2
418.19617	18.7
419.30408	35.0
420.22162	21.3
421.23328	57.0
422.30304	23.8
423.31531	40.4
424.58112	69.3
425.41907	217.8
426.41809	19.2
427.2511	24.7
428.46234	55.8
429.24011	10.2
430.2998	7.2
431.40137	42.2
432.46405	20.8
433.29962	28.4
434.55096	62.0
435.31647	62.2
436.30939	36.4
437.33002	119.5
438.38422	40.4
439.70367	13.3
441.31006	10.1
442.39001	17.5
444.31659	19.2
445.43146	171.6
446.38721	115.3
447.44031	72.4
448.27307	126.3
449.23621	226.2
450.28619	95.9
451.40698	57.0
452.30469	30.6
453.29077	77.0
454.2298	30.9
455.28442	154.4
456.36804	43.4
457.45648	18.8
458.46893	7.2
460.24231	67.6
462.02063	185.1
463.18768	170.0
464.33295	110.7
465.40265	132.9
466.48468	64.5
467.50867	94.4
468.28442	73.6
469.31854	51.1
470.29681	89.1
471.75714	65.8
472.41638	115.8
473.31628	668.0
474.41815	238.5
475.33881	25.1
476.59753	62.4
477.323	108.8
478.41669	51.4
479.20892	117.7
480.39685	123.1
481.43579	164.4
482.30835	53.7
483.29956	54.1
484.60718	30.2
485.66498	38.7
486.62347	74.4
487.6734	20.9
488.34784	42.4
489.56812	64.3
490.43311	645.8
491.39703	1889.2
492.31775	694.6
493.44708	121.8
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495.05402	20.5
496.25574	90.9
497.26318	59.3
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499.50208	645.4
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512.32507	33.5
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515.52924	12.9
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518.27606	24.8
519.31201	6.1
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523.17474	3.6
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525.93994	6.4
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534.16888	27.6
536.28094	5.4
539.40063	7.5
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562.22058	6.8
563.81256	6.7
564.60754	7.7
565.46857	4.8
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567.35901	6.9
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571.29816	9.8
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585.47009	19.9
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589.52618	18.4
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632.56683	26.6
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636.46747	18.8
638.44214	17.9
643.9964	43.3
648.6861	3.8
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655.48157	16.4
658.45685	4.9
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666.39301	11.8
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668.96002	15.3
673.45203	27.8
674.59509	4.0
676.64313	20.1
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687.55743	16.0
690.47498	184.0
691.49841	62.2
692.43439	25.1
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694.55804	18.4
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702.70905	5.2
703.45697	37.4
709.94098	16.5
711.46777	4.5
716.61127	6.4
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726.73566	39.5
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730.50281	321.5
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732.55341	13.5
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735.677	21.1
737.51544	3.6
740.6311	4.7
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755.53809	6.9
758.71307	21.7
759.71271	7.6
761.61792	3.8
762.36346	13.4
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770.60931	27.4
773.67413	10.1
774.79108	13.2
777.61023	14.8
779.39319	9.3
783.65576	11.8
785.4364	42.3
786.76312	20.1
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794.52069	4.2
796.74634	4.3
801.84863	5.3
803.49347	308.8
804.48383	289.5
805.64252	50.3
806.69824	23.3
807.40271	7.0
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816.6153	16.0
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829.53577	15.7
835.65015	4.2
843.58032	379.1
844.55878	88.1
846.61011	4.7
847.5791	6.3
851.53253	14.5
852.63507	2.9
854.08765	13.4
855.4588	9.7
870.87024	18.3
883.58002	19.4
890.44861	37.1
894.41467	19.7
895.34729	22.0
911.85248	8.8
995.47748	3.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IM1
PEPMASS=509.34659
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 74.0361; sirius atomic difference: 3C, 6H, 2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IM1
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IM1
SCANS=2868
ADDUCT=[M+H]+
EXACTMASS=508.339289695673
FORMULA=N/A
SPLASH=splash10-00or-0941000000-bf63d779f9a4e4267f8c
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
101.05971	2831.8
105.06985	8433.9
107.04885	1877.2
107.08552	27987.6
109.02842	44715.3
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111.11689	29078.9
113.09602	3216.5
117.06982	2093.8
119.08559	10519.6
121.06467	4761.6
121.10118	82139.5
121.10778	1800.1
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123.04407	4291.7
123.11676	28949.1
124.12018	2659.5
125.05959	3205.0
125.09603	6357.2
125.13259	8221.4
127.03396	1857.8
127.03897	153889.8
128.04231	5269.5
129.05455	11849.8
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133.10121	11084.5
135.08038	5854.7
135.11679	84545.4
135.12198	3996.1
135.52536	1573.1
136.12021	6229.4
137.05969	8092.8
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141.1274	2995.6
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143.14333	1976.5
145.04961	20032.6
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145.10118	5709.4
147.08052	2772.9
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149.13255	48644.2
150.13573	4551.1
151.07536	4416.2
151.11188	1751.1
151.14833	20664.9
152.15158	2146.3
153.12715	10328.8
157.10086	3516.2
159.11697	2913.5
161.05928	2112.8
161.13263	6040.8
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165.12735	3482.2
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167.07033	23503.3
167.14299	4811.8
168.07335	2240.8
171.11697	2120.5
173.13249	2957.7
175.14795	4301.3
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179.07045	5320.3
179.14302	2524.3
179.17941	4437.8
181.08572	2407.3
181.15875	2797.5
183.78975	1571.3
185.08084	6333.8
185.13222	2573.5
185.15349	2076.1
187.06059	1705.8
189.16359	2950.3
191.07005	7363.0
191.14345	2362.4
191.17957	8470.7
195.17413	3724.3
199.14732	2472.3
201.16441	1958.5
203.14255	2576.7
205.15894	2023.0
205.19527	4186.7
207.13875	1729.5
209.08095	10008.4
209.19002	3005.2
217.19534	1687.7
219.21118	2528.1
219.56604	1600.4
227.09152	126665.8
228.09489	11365.1
239.14357	1727.5
239.23645	3952.7
240.2401	4953.6
245.18967	2003.6
245.22636	4981.2
246.22974	1934.4
247.2289	3132.8
247.24208	89400.4
247.2612	2530.0
248.24553	8549.1
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259.24329	1704.0
263.20035	1967.6
263.23685	8185.0
265.2149	1913.2
265.25272	196563.0
265.26358	3330.9
266.25626	33108.1
270.5383	1631.1
277.25241	1950.2
283.26248	3150.3
289.25336	2323.7
291.23083	2637.5
293.28424	1779.1
303.26874	4530.8
305.24756	3915.9
307.26114	1650.4
313.25687	2551.4
313.27371	11068.6
314.27707	22466.3
315.28012	6738.4
317.24777	2195.0
319.26367	3358.5
319.29929	4354.8
327.26846	3723.8
329.28409	4417.4
331.26331	6486.8
335.25824	3289.8
345.27921	7363.2
346.28366	2517.5
347.29465	29771.3
348.04507	5973.5
348.2981	6829.6
349.04434	5617.4
349.2731	5364.3
354.63611	1769.5
355.2634	6782.3
361.27567	3290.6
373.27371	31353.1
374.27637	5153.0
391.28448	16777.9
392.28903	3259.5
402.5235	1932.2
406.25659	1669.2
409.2948	29406.0
410.29803	6828.2
411.34467	1611.1
412.20483	1736.7
447.34628	2215.3
491.33655	16145.9
492.3396	3218.7
492.54004	2042.9
509.34665	5360.2
514.52673	1807.6
536.68646	1708.6
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IM2
PEPMASS=509.36
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 74.0495; sirius atomic difference: 2C, 6H, 2N, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IM2
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IM2
SCANS=2869
ADDUCT=[M+H]+
EXACTMASS=508.3527
FORMULA=N/A
SPLASH=splash10-0002-0309020000-496b068e3a560dd5a5fe
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
85.02837	2435.0
86.91148	1695.5
96.75883	1831.6
120.06549	33497.8
120.86591	2112.6
121.06923	3458.7
132.06674	2664.2
142.23569	1732.7
243.25089	3566.0
273.91144	1975.4
328.28531	2163.7
329.28784	9050.5
346.29501	23197.1
347.29898	71017.1
451.11078	2253.2
509.31946	30456.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IM3
PEPMASS=509.38465
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 74.0741; sirius atomic difference: 4C, 10H, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IM3
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IM3
SCANS=2870
ADDUCT=[M+H]+
EXACTMASS=508.377349987637
FORMULA=N/A
SPLASH=splash10-05us-5931100000-67292cd6f7aec67816d0
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
50.5536	2138.7
53.03912	2661.7
55.01842	17298.6
55.05476	125314.9
57.03401	14081.0
57.07039	91834.5
59.04964	12174.5
60.02604	2110.3
67.0546	240300.7
68.05786	12781.7
69.03391	3721.1
69.07024	227835.5
70.07363	4803.5
71.04942	52819.4
71.08187	3574.3
71.08587	95390.6
73.06512	6221.5
74.09681	3859.3
79.04985	5023.2
79.05444	111995.6
80.05787	3189.7
81.03386	4846.2
81.07008	381690.2
82.07339	13426.6
83.04935	67548.6
83.0857	257490.3
84.08056	3357.5
84.08921	11641.7
85.02847	3809.6
85.06501	54191.0
85.10132	52933.0
86.09654	3736.0
87.04419	38354.9
87.08078	2866.3
89.05978	42408.0
91.05427	66523.1
93.07001	217145.0
94.07323	12717.8
95.0493	23352.3
95.0856	376070.3
96.08887	16421.1
97.06489	66994.6
97.10129	100824.4
98.10454	3004.6
98.9842	3254.1
99.0441	62180.4
99.08048	76585.3
100.08346	2674.6
101.05981	115939.4
104.10702	6342.2
105.06998	89437.9
106.07298	3543.9
107.04921	12460.6
107.0856	183657.5
108.08881	11816.4
109.06493	31296.6
109.1013	193106.5
110.10463	13164.0
111.04404	117310.4
111.08047	79444.3
111.11681	39497.0
112.04756	2489.4
112.08481	2215.7
113.05994	22281.8
113.09621	45258.4
115.03896	18062.0
115.0753	17336.5
117.05474	5419.0
117.06991	50646.8
119.08563	134151.5
120.08894	10873.6
121.06494	46950.8
121.10123	214600.4
122.06863	3211.0
122.10443	13374.0
123.08052	51499.8
123.11691	131257.3
124.12037	10355.2
125.05977	42295.6
125.09614	34296.1
125.13302	5643.9
126.09988	4397.3
127.07555	26466.4
127.11166	5881.9
129.05469	78894.9
129.06963	31421.5
129.0909	16136.5
131.07065	4263.4
131.08554	110779.6
132.0892	4723.4
133.0647	10471.9
133.0863	20541.1
133.10123	149535.7
134.10416	11121.5
135.08034	72649.5
135.11679	152235.9
136.12024	12523.5
137.05988	20332.7
137.09627	43613.6
137.13246	78266.9
138.13547	4490.9
139.07532	42467.4
139.11183	34027.6
141.06975	6441.7
141.09132	19447.7
141.12743	6559.1
142.02667	3897.5
143.0703	74800.6
143.08551	38582.7
143.10646	2791.8
144.07344	3210.0
145.06482	3838.4
145.08568	4223.1
145.08769	4470.3
145.10127	117739.8
146.10567	3512.9
147.06613	32900.1
147.08009	41200.3
147.11693	114148.6
148.08414	3095.1
148.12047	6124.5
149.09627	102406.1
149.13268	98634.8
150.09938	3100.3
150.13649	5531.2
151.07545	12001.5
151.11201	42172.4
151.14847	40893.8
152.11591	3322.3
153.09116	42842.2
153.1277	14446.5
155.01088	5530.7
155.08562	15458.0
155.10684	15257.5
157.08586	21064.8
157.10126	38649.9
157.12199	9991.4
158.10425	3282.4
159.08072	15024.2
159.11705	83570.5
160.12019	5005.5
161.08093	17899.8
161.09615	45592.5
161.13271	110432.0
162.13597	11252.7
163.07571	10027.0
163.11169	57882.1
163.14827	99810.7
164.11554	2743.5
164.15195	6114.3
165.09116	20756.1
165.12767	25428.6
165.16339	12194.2
167.08676	8686.5
167.10675	62522.7
167.14322	5142.3
169.08876	2966.1
169.10103	25305.2
169.12282	3341.3
171.11656	46478.7
172.11989	4937.9
173.09593	21195.8
173.13239	65127.0
174.13658	5580.8
175.0966	44974.4
175.112	34217.3
175.14813	90165.5
176.15198	4419.0
177.09055	3794.6
177.11314	7348.0
177.12746	43193.9
177.16364	47541.2
179.10689	15777.9
179.14336	24513.5
179.17972	4532.4
181.08678	4521.7
181.10126	14968.2
181.12227	33988.3
181.15898	3429.1
183.11696	27793.6
183.13724	2928.9
184.12112	3203.9
185.09659	6337.5
185.11725	5000.4
185.13254	41848.3
187.11157	16284.1
187.14813	65888.9
188.1153	2723.8
188.15201	2797.3
189.112	4719.3
189.12747	16978.7
189.16388	60995.4
191.10637	13265.6
191.14311	17370.1
191.17963	36732.7
193.12227	22409.9
193.15849	16679.2
193.19511	10191.2
195.11755	14000.8
195.13802	41769.0
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197.13228	12401.1
199.11235	13244.0
199.14856	27302.8
201.12724	18063.1
201.16377	49941.1
202.16742	3529.5
203.1084	2843.7
203.14326	41066.6
203.17928	38739.0
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204.1828	3542.8
205.12279	10547.6
205.15872	53961.0
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207.1181	6266.8
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207.2101	4649.0
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263.23569	3873.3
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275.19989	12239.5
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325.21759	5746.3
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326.25586	3801.0
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327.26718	6455.7
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342.2493	5233.8
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345.27841	16694.8
345.31558	4050.3
347.29691	25696.5
348.2955	3906.8
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353.24786	5741.6
353.2869	4313.6
355.26266	15402.3
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357.27884	20513.7
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359.29547	11184.3
361.23776	18570.1
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361.31067	35251.5
363.2529	9792.6
363.3266	39848.3
367.26062	11310.0
371.29517	5140.5
373.27054	9500.2
373.31238	6083.8
375.2493	4379.2
375.29425	6071.8
375.32779	34491.4
377.27054	36686.6
377.34299	5134.6
379.24673	22708.0
389.26581	10589.2
391.28552	18944.9
391.33041	3899.3
392.28864	4072.2
397.25882	3837.3
413.34064	11104.9
419.33078	16569.4
427.35687	16082.1
437.34116	69776.4
438.34409	16799.2
447.34717	68051.6
448.35062	15829.4
455.35202	82625.6
456.35724	19162.3
473.36249	167385.6
474.36688	37073.2
490.44156	39035.8
491.37292	68910.1
491.44373	24233.4
508.36688	15015.4
508.45157	36696.5
508.51422	4704.5
509.31259	29912.1
509.37939	33370.7
509.45831	28060.1
510.32974	4040.1
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IM4
PEPMASS=509.77887
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 74.4684) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IM4
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IM4
SCANS=2871
ADDUCT=[M+H]+
EXACTMASS=508.7715696289061
FORMULA=N/A
SPLASH=splash10-0udl-0012932110-6252ff9f9c6669d7190a
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
147.00082	14.2
149.14313	19.6
150.18295	4.7
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153.16563	4.3
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157.16258	32.2
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161.13313	3.8
162.13298	15.2
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165.30405	51.0
166.05847	7.2
167.08702	8.8
168.41231	7.9
169.19052	77.1
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172.13504	25.4
173.07478	10.3
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176.23518	43.5
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178.09308	5.4
179.1445	18.4
180.237	24.9
181.09296	14.3
182.14771	8.7
183.07954	45.4
184.12466	9.4
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186.1451	7.8
187.15555	10.1
188.10501	3.5
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190.06406	21.7
191.11253	10.4
193.26144	19.2
194.13242	7.2
195.1434	14.1
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197.10303	80.1
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199.09525	126.7
200.2406	42.8
201.55275	54.3
202.17117	6.2
203.28394	8.3
204.12946	45.6
205.18629	2.9
206.20984	29.4
207.0957	20.6
207.82675	13.3
209.03322	38.6
210.0397	13.2
211.24561	24.6
212.1315	19.1
213.24277	31.9
214.27411	42.4
215.14685	77.0
216.13315	9.8
217.10892	3.7
217.98903	39.4
219.04953	25.7
221.09508	94.3
222.21744	6.0
223.02539	27.0
224.27174	17.8
225.13467	14.2
226.19537	95.2
227.22313	169.9
228.19803	82.4
229.41133	87.2
230.15387	36.4
231.2905	3.3
232.14661	58.7
233.16521	31.4
234.25435	25.2
235.12454	11.3
236.25755	29.3
237.26517	59.4
238.3006	25.6
239.17874	46.1
240.25748	24.1
241.20157	26.6
242.18462	24.1
243.20483	21.7
244.18054	53.1
245.10727	39.6
246.25511	21.7
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248.19208	50.4
249.14095	59.7
250.10623	25.2
251.39543	52.7
252.21582	17.4
253.18494	33.8
254.15993	27.1
255.17238	12.4
256.27954	67.8
257.02637	52.6
258.10785	43.5
259.20471	96.6
260.19614	32.5
261.28503	33.0
262.11526	38.9
263.07434	46.2
263.95428	57.9
265.00272	102.7
266.07068	71.0
267.21301	66.6
268.14709	84.7
269.19342	28.4
270.1369	52.3
271.08789	56.7
272.11649	31.7
273.52573	136.3
274.22537	29.6
275.3017	86.5
276.17987	45.3
277.33453	70.5
279.07098	20.3
280.18402	7.7
281.50391	31.3
282.35675	80.9
283.15027	44.3
284.14487	86.7
285.30438	43.0
286.21808	47.5
287.19278	59.7
288.39856	157.6
289.18317	98.9
290.34943	24.2
291.19562	17.7
292.29761	38.0
293.26849	56.5
294.25812	110.2
296.06729	156.3
297.11615	52.9
298.37769	51.7
299.17279	38.1
300.18475	33.0
301.21191	18.6
302.16782	21.5
303.14404	154.2
304.17923	18.3
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315.23065	69.6
316.18018	52.3
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325.22757	154.2
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330.22394	18.5
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335.22101	67.4
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338.05157	67.9
339.18994	75.0
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343.4632	46.7
344.27045	63.7
345.22479	92.2
346.46695	124.5
347.30057	216.1
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349.53	95.9
350.52176	20.3
351.2157	75.3
352.20337	51.8
353.16971	86.9
354.367	84.7
355.30322	73.1
356.31226	59.9
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360.25391	49.9
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365.16647	87.9
366.22144	77.9
367.24792	37.0
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370.26965	40.4
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373.34949	126.6
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376.07489	47.4
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381.46893	68.7
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390.27209	92.2
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745.46594	15.9
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778.45331	28.6
779.61572	7.9
780.59009	14.1
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830.54639	66.7
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838.67761	70.0
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841.0448	14.9
843.57892	26.6
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846.47266	259.4
847.646	113.5
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850.46826	21.8
851.1839	4.5
855.61676	27.2
856.52344	47.5
857.58112	3.1
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861.62561	9.8
863.69012	26.4
864.57532	273.8
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870.75653	18.1
872.54681	191.0
873.75159	140.5
874.67188	56.2
875.75085	48.5
876.51526	18.3
877.7146	8.6
878.35181	14.1
879.79889	3.0
883.74609	7.3
885.64319	13.8
887.8172	9.2
889.62518	26.4
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891.46777	10.1
892.38818	26.3
893.79706	53.9
894.58521	20.3
896.66064	8.6
897.6853	6.4
900.4964	3.8
901.53339	10.7
902.52692	33.5
903.65094	8.8
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906.70856	45.1
907.6087	18.7
908.56171	11.0
909.54395	37.6
913.52142	14.0
915.81238	24.9
919.7569	22.4
920.70728	18.6
921.72449	6.6
924.07611	5.0
929.45782	20.6
931.59515	4.3
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940.96216	10.0
952.83191	7.0
954.62939	19.0
956.87305	6.8
974.39917	6.0
977.55145	3.5
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980.50854	1.6
982.78778	25.9
984.52142	5.0
985.65643	15.9
992.55804	9.8
996.87274	39.5
998.6651	726.4
999.62683	325.8
1000.71948	187.9
1020.54022	13.3
1029.79932	6.9
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IM5
PEPMASS=510.346147
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 75.0356) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IM5
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IM5
SCANS=2872
ADDUCT=[M+H]+
EXACTMASS=509.33884726
FORMULA=N/A
SPLASH=splash10-03di-0232390001-087828753b1cfef421f9
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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1947.38208	20.0
END IONS

BEGIN IONS
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PEPMASS=511.433594
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 76.1231; sirius atomic difference: 5C, 16H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IM6
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IM6
SCANS=2873
ADDUCT=[M+H]+
EXACTMASS=510.42629375
FORMULA=N/A
SPLASH=splash10-000b-1927110000-b93186674c0cddfcad7a
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap Velos
IONIZATION=ESI
CHROMATOGRAPHY=LC
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488.89447	58.2
495.88303	63.2
510.3103	66.1
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510.48752	1662.5
511.37207	106.8
511.49048	484.8
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IM7
PEPMASS=512.286072
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 76.9756) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IM7
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IM7
SCANS=2874
ADDUCT=[M+H]+
EXACTMASS=511.278771777344
FORMULA=N/A
SPLASH=splash10-0udi-0012941210-ba8e217b104d9d1dcc35
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
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176.13643	101.7
177.27534	34.9
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188.15594	4.8
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238.21231	22.1
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474.50189	146.1
475.53461	269.7
476.41034	293.5
477.39984	571.1
478.4339	763.5
479.56677	199.4
480.49182	227.2
481.43494	548.3
482.48456	396.2
483.3869	458.5
484.39417	806.3
485.41748	525.5
486.36102	262.3
487.38599	61.7
488.73798	162.1
489.59662	416.0
490.51666	860.9
491.48108	1152.9
492.60095	538.9
493.26062	156.9
494.54126	2182.5
495.52087	3589.0
496.31531	1022.4
497.14069	869.3
498.03827	500.5
499.01239	667.4
500.19702	883.7
501.01154	472.3
502.1109	497.5
503.56378	5641.6
504.52606	5316.2
505.36755	1189.9
506.48828	222.9
507.17389	71.2
512.06873	30.1
512.79803	89.2
513.80786	53.3
514.91827	65.8
516.61774	19.2
517.45789	8.7
518.48224	14.5
519.48584	15.0
520.65137	109.2
521.48346	88.3
522.39325	24.3
523.5451	6.6
524.31201	19.4
525.55945	107.3
526.54919	38.7
527.42596	71.3
528.47394	85.6
529.44379	228.6
530.49603	78.7
531.54871	127.8
532.42529	188.5
533.43585	51.8
534.36163	58.0
535.59247	82.0
537.28162	153.1
538.39551	120.5
539.41815	40.8
540.50531	99.3
541.43988	98.0
542.35522	13.2
545.47021	35.0
546.43115	80.6
547.435	73.4
548.3277	150.2
549.36365	45.6
550.40295	451.8
551.4624	308.4
552.42633	158.2
553.33466	24.4
554.1557	71.4
555.21783	66.0
556.39319	9.3
557.42987	80.9
559.46161	59.1
560.57623	106.3
561.44629	54.9
562.44843	43.6
563.60425	64.0
564.40247	15.4
565.38507	21.2
566.40314	26.2
567.66156	84.9
568.29407	42.8
569.26862	125.7
570.60834	26.3
571.44147	33.9
572.44977	34.7
573.34698	47.7
574.41882	107.5
575.4776	44.1
576.45007	90.9
577.39349	46.9
578.39941	59.0
579.34656	67.6
580.48608	56.0
581.4884	85.2
582.36786	6.3
583.41058	45.4
584.54877	56.4
585.6582	80.8
586.46924	67.3
587.41101	45.5
588.4646	570.6
589.4859	364.1
590.41498	126.7
591.41791	64.1
592.3291	23.9
593.18829	30.9
594.68011	43.8
595.86499	94.1
596.50287	60.6
597.35773	55.2
598.37604	156.9
599.37262	55.6
600.86121	99.5
601.87634	13.0
602.5564	37.4
603.5379	18.9
604.53796	37.8
605.49054	33.8
606.57916	58.5
607.59552	64.7
608.7807	121.3
609.44073	920.7
610.37317	300.5
611.43542	92.1
612.44177	100.9
613.53009	79.8
614.43848	93.7
615.40363	145.2
616.22852	30.4
617.06433	79.9
618.52258	135.3
619.39087	28.2
620.31561	11.0
621.47455	42.9
622.63196	45.0
623.63037	85.8
624.40063	170.1
625.47406	67.2
626.46991	538.1
627.49634	200.3
628.44446	65.0
629.61792	49.1
630.49628	53.8
631.49048	30.6
632.35699	30.4
633.42047	60.0
634.5387	170.6
635.44745	135.3
636.30713	20.1
637.28839	10.6
638.3894	95.7
639.43182	87.7
640.33301	185.3
641.38544	10.7
642.44415	70.1
643.40948	106.1
644.65515	45.8
645.4527	56.5
646.45349	39.8
647.61707	79.0
648.45532	80.8
649.45959	87.0
650.41101	111.9
651.55072	75.0
652.54456	106.1
653.70465	65.0
654.69934	129.4
655.43494	33.9
656.60864	37.3
657.26959	44.1
658.16357	29.2
659.49792	52.9
660.54126	40.3
661.46533	22.8
662.40393	27.6
663.39423	69.7
664.48578	65.1
665.48926	22.3
666.31128	75.3
667.6228	43.6
668.42688	74.9
669.51788	34.8
670.70142	100.5
671.54156	31.3
672.52911	45.1
673.80176	161.4
674.46936	41.5
675.44928	156.8
676.36151	138.8
677.39508	131.9
678.46289	124.7
679.51355	116.6
680.34985	128.1
681.55109	48.5
682.54889	105.1
683.59039	107.1
684.5365	80.6
685.51685	240.5
686.55841	97.0
687.495	457.3
688.52106	134.3
689.52448	15.7
690.50714	103.7
691.63721	39.4
692.44836	22.2
693.31219	25.1
694.32147	293.0
694.99139	49.9
695.82318	43.1
696.68372	18.1
697.49963	101.2
698.5625	89.1
699.54156	33.9
700.50409	177.6
701.62946	127.8
702.4469	47.7
703.48785	157.4
704.51379	140.8
705.33423	73.5
706.53912	24.2
707.57367	69.4
708.37994	40.8
709.39001	59.1
710.51184	63.8
711.47021	1696.5
712.49554	572.7
713.47797	1138.8
714.51331	487.9
715.66882	71.9
716.7099	14.8
718.76117	45.4
719.50909	115.4
720.60712	349.2
721.57776	170.4
722.5238	165.4
723.5625	114.3
724.42993	10.1
725.65839	3.3
726.61438	54.1
727.51239	534.4
728.49536	196.2
729.50629	32.5
730.49493	55.9
731.45624	28.6
732.33551	50.5
733.5437	211.5
734.53925	235.4
735.52258	215.7
736.55524	254.3
737.47913	262.1
738.43683	120.0
739.47192	98.5
740.51892	57.9
741.55511	35.5
742.69684	42.2
743.57477	29.1
744.62128	9.4
745.44611	5.8
746.56677	12.2
747.8418	37.8
748.6521	12.4
749.54901	30.8
750.56946	25.9
751.54736	73.2
752.76154	27.2
753.51544	57.6
754.53314	1.7
755.50226	45.5
756.79779	51.2
757.78857	17.6
758.51392	229.6
759.6474	154.8
760.57556	93.6
761.61896	80.2
762.62781	57.7
763.60693	51.1
764.51868	86.8
765.56964	71.2
766.49384	39.5
767.47858	47.7
768.46509	16.4
769.49438	36.4
770.58643	17.7
772.23853	29.2
773.30524	18.4
774.58575	31.2
775.4895	29.1
776.67206	69.2
777.48297	38.9
778.5733	138.6
779.4743	107.9
780.57758	96.3
781.51996	47.4
782.36682	91.1
783.4978	95.1
784.59808	202.6
785.64508	22.0
786.51123	33.8
787.612	34.3
788.45264	12.4
789.57001	12.9
791.31836	28.1
792.68695	39.1
793.57056	42.4
794.52527	36.9
795.52979	43.0
796.65338	83.2
797.39008	71.9
798.47064	87.2
799.52307	41.0
800.53906	18.2
801.59668	30.4
802.49548	31.8
803.46844	14.9
804.55023	7.2
805.44	43.8
806.61066	16.1
807.69061	85.7
808.63531	17.1
809.74023	22.6
810.52747	60.4
811.47363	48.3
812.51587	360.2
813.49969	237.6
814.5387	133.0
815.44684	216.3
816.51263	212.4
817.63312	56.6
818.51892	65.0
819.56598	108.8
820.54462	89.8
821.57544	54.2
822.52362	209.3
823.54114	204.7
824.48291	83.6
825.50262	1613.7
826.50159	728.1
827.52008	285.9
828.55853	124.0
829.40979	24.5
830.63	12.0
831.58502	39.3
832.88892	9.4
833.62769	40.1
834.54401	65.6
835.31598	17.5
836.77631	51.0
837.58246	125.4
838.61188	66.3
839.64532	118.3
840.82263	95.5
841.71295	186.5
842.72632	110.2
844.47131	25.3
845.51752	30.1
846.55426	13.4
848.68201	13.3
849.55347	31.8
850.52423	301.0
851.52325	189.2
852.50543	86.7
853.48907	12.0
854.57324	12.2
855.50391	33.4
856.63312	55.0
857.61652	16.5
858.47968	7.5
859.52911	22.8
861.61743	61.9
862.57483	67.0
863.58875	32.9
864.71539	36.4
865.54822	28.8
866.86243	4.1
867.66089	20.2
868.60681	21.2
869.67584	18.0
870.53278	18.1
871.63232	111.1
872.58936	36.2
873.64447	14.1
877.18494	91.8
878.4353	61.9
879.67957	151.0
880.55786	70.6
881.66132	41.3
882.54047	35.2
885.21545	30.1
889.06293	8.8
890.35474	7.8
891.41827	12.0
893.65228	52.4
894.62701	31.2
895.66644	62.2
896.62201	39.1
897.52972	16.8
898.58936	32.8
899.77991	53.0
900.64996	25.2
901.62225	5.9
902.76562	2.6
905.37677	3.5
907.35431	14.3
909.65033	22.5
910.62787	51.1
911.66547	14.9
912.51208	281.3
913.56506	143.0
914.61017	199.9
915.55133	5.1
919.13812	4.6
920.53406	26.1
921.58026	16.6
922.63855	21.3
923.52399	22.8
924.57574	51.3
925.53668	25.4
927.70496	47.9
929.13843	35.0
934.65784	2.9
935.72205	67.0
936.48523	57.7
938.65735	13.2
940.62183	8.8
947.58954	10.8
950.65363	4.4
952.55566	19.1
956.68793	25.9
957.67865	17.8
962.41241	2.5
964.76794	2.6
967.60077	10.4
968.50433	10.2
985.92737	51.3
986.78247	2.2
996.87091	12.7
1001.61554	46.9
1003.30902	42.4
1004.5697	28.4
1005.34082	6.8
1026.84802	4.6
1036.55957	3.3
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IM8
PEPMASS=512.431335
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 77.1208; sirius atomic difference: 4C, 15H, 1N; buddy atomic difference: 4C, 15H, 1N); potential ISF/adduct/isotope [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IM8
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IM8
SCANS=2875
ADDUCT=[M+H]+
EXACTMASS=511.424035449219
FORMULA=N/A
SPLASH=splash10-004l-4966800000-05ae5da9eaf92b143242
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
30.39581	135.6
30.40864	14.5
32.65013	56.1
35.5099	43.2
41.03817	179.2
43.01826	161.5
46.06502	894.1
46.22737	8.2
55.05484	1600.5
55.18456	33.0
55.34756	69.1
57.03208	111.0
57.06999	1692.4
57.1601	38.2
59.04992	208.2
60.31332	26.9
61.04015	491.0
67.05531	130.5
69.06982	1219.0
69.09898	26.3
71.04854	85.2
71.08591	1974.6
72.04696	93.3
72.09159	90.0
73.06451	415.3
73.1049	11.2
74.09596	271.6
77.03938	209.8
77.06744	8.2
79.05515	115.0
80.05903	36.8
81.07079	494.3
83.04952	1782.2
83.0858	1240.2
85.02921	455.3
85.06459	192.0
85.10155	977.5
85.21257	114.6
85.26163	39.2
86.09725	26.1
89.05928	84.8
91.05308	209.1
93.07025	497.7
93.10041	19.7
95.08537	442.0
95.12145	10.0
97.06291	646.1
97.10164	1384.7
97.13869	27.8
98.10545	5.0
99.08089	198.8
99.11471	396.9
99.4164	43.7
99.46725	25.1
100.11062	108.5
101.05853	180.7
101.30338	54.1
104.1087	49.0
105.06993	289.5
105.10967	129.4
107.04871	228.2
107.08608	383.6
109.10082	1179.3
109.13563	9.1
109.15491	10.1
110.07119	65.0
111.04358	540.3
111.07992	130.1
111.11623	963.9
111.16385	13.4
111.34084	12.2
111.82219	60.0
112.97467	75.8
113.09587	292.1
113.13312	528.0
113.17203	30.0
113.7353	89.0
115.05856	76.5
115.07488	208.1
117.07107	19.7
119.08586	421.5
119.43451	15.0
121.06513	79.3
121.10184	930.3
123.07796	192.0
123.11661	791.5
123.16102	12.0
123.40813	35.2
123.58198	19.2
125.05868	201.8
125.0967	444.7
125.13101	584.0
125.53275	44.8
125.85767	16.3
126.1311	32.3
127.07629	11.4
127.11023	55.1
127.14674	443.3
129.05399	2863.7
129.0889	306.7
129.12811	63.3
129.25351	78.8
129.27385	32.9
129.46472	16.0
129.8138	25.6
130.05914	141.0
131.06589	56.8
131.08409	152.1
133.10355	49.6
135.08124	118.4
135.11578	952.6
135.14893	24.0
135.24556	13.2
135.4519	25.1
136.1194	80.8
137.06061	39.2
137.09409	258.6
137.13257	638.5
139.06995	16.3
139.10992	596.8
139.14969	260.1
140.1136	113.2
141.13101	158.7
142.1671	152.4
143.08461	97.0
143.10519	626.5
143.15527	13.3
145.39401	23.3
145.70998	9.1
145.72577	20.9
147.11649	528.1
148.11786	39.0
149.09584	99.8
149.12997	1081.1
149.44324	22.5
150.13618	268.2
151.11089	126.1
151.14688	709.3
151.29179	13.8
152.11491	141.1
152.14865	97.4
152.32384	48.2
153.0912	7.2
153.12828	648.6
153.16252	87.8
154.12836	110.6
155.10484	198.3
155.41864	52.9
155.98494	239.5
156.01939	19.2
157.08961	76.1
157.1223	846.3
157.17119	22.3
157.52489	33.6
159.07474	100.6
159.11324	47.4
161.13069	337.8
161.37509	71.4
162.13235	73.7
163.11349	406.1
163.14847	571.4
163.41	24.1
163.78809	5.0
165.1277	641.6
165.16351	501.8
165.21526	18.0
166.13297	17.2
167.14203	434.5
167.18011	77.1
169.1185	110.7
169.15581	316.0
169.19554	175.4
169.32159	15.0
170.08891	101.3
171.13797	743.2
171.175	129.3
171.20927	14.2
175.14772	651.6
175.19781	12.6
177.12834	208.6
177.16544	216.2
177.44431	7.0
178.12941	94.9
179.14268	385.1
179.17992	526.1
179.23222	15.1
180.14536	142.0
180.18248	99.7
181.08533	34.7
181.12383	154.6
181.15497	293.5
181.19765	8.0
181.86974	33.4
183.11781	50.9
183.13614	138.0
183.17133	111.0
183.4248	21.8
184.07509	735.5
184.21088	16.4
184.44139	9.3
185.07069	12.0
185.12813	100.2
185.15401	129.7
185.18364	95.6
185.29655	24.5
186.15591	39.9
186.19409	72.1
187.14897	419.0
187.18156	26.0
189.16241	315.3
189.20946	7.0
190.16722	245.5
190.2072	9.6
191.1429	420.0
191.17993	432.3
192.00607	70.2
193.12325	17.2
193.15942	670.3
193.36388	12.3
195.13707	787.8
195.17444	344.7
195.20912	217.6
195.30408	32.4
195.74342	49.9
196.14174	136.6
197.1532	638.9
197.18666	45.1
199.11342	73.2
199.17023	1115.9
199.23972	12.2
200.12535	26.2
201.16211	151.0
203.14182	411.8
203.17891	283.2
203.23082	5.1
204.18376	303.9
205.12097	92.8
205.15912	365.3
205.19098	90.8
205.54352	16.2
205.60313	53.2
205.7001	19.9
207.09746	101.5
207.13762	128.2
207.17444	107.1
207.20706	57.0
208.10596	196.9
209.08022	25.2
209.15132	474.5
209.19263	469.1
209.22762	133.7
209.76796	54.1
210.19043	85.0
211.13222	96.4
212.0461	105.5
213.12769	41.7
213.15991	283.8
213.18497	991.4
213.26659	8.3
213.29825	14.0
213.63835	28.9
214.15404	66.2
215.18182	90.1
216.18829	13.8
217.16025	162.0
217.19415	710.9
218.1978	41.9
219.13776	16.1
219.17633	237.5
219.21127	486.2
221.15623	175.8
221.18912	42.5
221.22702	422.2
223.12477	11.0
223.16959	616.5
223.19975	160.5
224.24084	20.3
225.11401	234.0
225.18413	340.3
226.1534	67.0
227.12711	31.0
227.14465	40.3
227.19815	271.0
228.18724	22.2
228.23877	117.2
229.19504	64.9
229.34381	20.3
231.13597	195.2
231.17361	53.2
231.20906	124.5
232.13292	24.1
232.1738	149.8
233.18663	145.5
233.22359	245.6
233.24289	86.4
234.22803	68.2
235.1275	217.0
235.16365	83.4
235.20427	135.1
235.24095	47.0
235.39224	41.0
236.16689	96.4
237.18124	199.2
237.2204	345.2
237.25449	112.4
239.1272	71.6
239.2753	82.8
240.20097	7.1
240.52586	15.0
241.16246	56.0
241.19185	133.8
241.21597	406.1
241.25026	84.1
241.39497	18.4
241.98457	53.3
243.47723	22.8
245.15166	276.4
245.22734	877.5
245.30083	6.0
245.40977	40.8
246.19086	147.0
246.23401	301.8
247.24016	123.5
249.14662	448.6
249.22253	96.8
249.25829	265.3
251.19827	349.8
251.23784	734.9
251.30112	8.3
252.18176	104.0
253.24593	187.5
253.31165	8.2
254.65897	8.4
254.79161	10.0
255.21127	280.1
255.22972	323.1
256.12836	55.2
256.22891	58.6
256.26013	25.9
257.18549	45.1
259.16727	279.4
259.21255	12.0
259.24243	163.5
260.17346	73.7
261.21887	146.2
261.25653	460.5
261.31638	10.0
263.16763	161.6
263.23486	1193.5
263.28549	25.5
263.44	38.0
264.26727	190.7
264.81116	17.3
265.10373	162.4
265.17343	107.7
265.21222	298.1
266.24902	79.6
266.96817	13.3
267.14178	127.8
267.22971	155.0
267.60208	27.5
268.26428	162.3
269.18884	44.1
269.24765	347.5
269.3237	5.0
271.23526	90.1
273.22104	355.5
273.25317	225.7
274.27338	93.0
274.31354	6.2
275.12805	89.2
275.23758	139.0
275.27029	99.3
277.17261	61.1
277.2189	568.1
277.25195	134.9
277.28568	190.7
278.75497	24.1
279.23199	942.7
279.26865	591.1
280.05911	45.9
280.23856	190.0
280.36557	31.0
281.24655	139.9
281.53543	34.2
283.19925	133.3
283.25928	437.2
283.32593	9.0
284.59741	52.1
285.13663	79.4
285.25461	17.0
285.72467	7.0
287.20264	99.6
287.22687	382.8
287.27173	97.6
288.24002	84.0
288.3317	30.6
288.84863	35.0
289.25027	150.6
289.28601	35.1
291.1991	80.3
291.23279	238.0
293.17786	119.6
293.24765	338.9
293.28647	204.1
293.69778	72.1
294.28183	30.3
295.23712	8.1
297.25629	382.3
297.27612	499.4
298.26123	182.0
299.20685	44.5
299.24051	91.3
299.26779	115.0
301.21805	21.2
301.27924	94.6
303.23276	59.1
303.26797	40.1
303.29828	24.0
305.20752	101.9
305.24136	216.1
305.3251	36.4
307.23831	86.1
307.26395	668.7
307.29175	248.5
307.33569	125.5
307.77246	68.1
308.26721	142.1
308.31003	43.5
310.07639	25.3
311.23483	13.2
311.29059	148.2
313.29956	106.5
315.22662	82.0
315.26804	273.2
316.22549	29.1
316.30316	117.8
316.85294	5.0
317.24655	1464.7
317.38153	15.3
318.24393	173.6
318.28857	110.0
318.35318	48.1
319.14792	70.2
319.22144	54.3
319.27048	61.8
319.60019	10.6
319.98904	57.5
320.15836	127.0
320.23282	19.3
320.29712	116.7
320.33658	13.1
321.31351	123.0
321.38907	5.3
322.30927	36.1
325.25766	61.6
325.28979	293.9
325.34222	22.0
329.24777	341.9
329.2778	274.3
329.31482	107.8
329.82361	22.0
330.24918	43.7
331.09311	91.3
331.25891	55.0
331.33621	1067.8
331.40439	13.1
331.57532	10.0
332.00458	19.6
332.26608	49.9
332.34024	196.0
333.24548	210.3
333.27908	437.8
333.51587	9.0
334.16418	66.1
335.25894	560.6
335.29175	519.3
335.36911	8.0
335.47238	30.1
335.60217	14.1
337.10724	55.0
337.22989	74.4
338.24167	59.8
338.2764	73.3
339.2634	79.3
339.31091	25.9
342.27396	48.1
343.21262	34.6
343.26593	58.2
343.29321	440.5
344.39966	27.6
345.23785	77.0
345.27612	125.6
345.31317	123.9
347.25845	169.0
347.29245	379.0
347.36499	9.9
348.26279	52.1
349.34589	3340.4
349.46487	15.1
349.69894	26.1
349.72437	30.2
349.77048	20.4
349.80951	23.1
350.20749	22.4
350.34933	488.8
350.50107	24.3
351.2641	162.9
351.74417	25.3
352.9003	122.7
353.27841	77.3
353.33737	27.2
353.58551	11.0
354.24066	135.7
354.89395	19.1
356.30353	61.6
357.27362	251.8
357.31741	82.2
357.35428	191.7
357.69745	31.2
358.27646	29.8
359.10229	146.9
359.28891	94.4
359.32581	200.0
361.03308	26.2
361.27899	84.5
361.31165	175.3
362.31693	18.0
363.31491	138.0
363.35538	134.7
364.98206	8.1
365.26013	159.0
365.3425	87.9
366.25818	42.9
367.30997	29.2
367.35583	1798.0
367.43103	21.0
367.67102	9.0
367.79773	21.1
368.03409	29.6
368.36551	51.8
368.44684	27.2
369.31085	79.0
370.28281	50.2
371.22568	79.3
371.29428	87.3
372.2959	150.2
372.36002	9.2
375.29135	65.2
375.32086	157.2
375.3811	7.1
375.9455	11.1
377.03485	103.1
377.34079	3946.8
377.62375	14.7
377.96078	6.4
378.00391	83.2
378.02261	28.5
378.34351	516.0
385.20996	70.6
385.37634	57.0
386.14108	12.3
386.3942	34.9
388.22833	26.1
388.61554	5.5
389.17447	44.0
389.30484	34.5
391.34586	194.0
393.29828	76.1
394.33029	106.2
395.35095	2104.4
395.44931	23.2
395.57361	12.4
396.13727	32.3
396.29355	45.4
396.34491	127.4
397.34616	215.6
397.388	26.1
398.34543	55.8
399.3649	540.3
399.71719	12.9
400.33206	45.5
403.35641	64.2
403.71732	5.3
405.30222	21.6
405.35199	193.0
407.32053	79.1
407.37851	31.1
413.37512	501.3
413.73328	30.5
413.86011	22.1
414.01102	69.0
414.38449	139.4
415.13385	49.1
415.35428	49.2
415.92142	35.2
416.35986	76.2
417.37418	1849.0
417.80832	46.1
418.00247	53.7
418.37296	488.9
418.53531	42.2
418.66345	9.1
420.38855	79.5
421.33496	122.8
423.22974	25.3
423.36282	568.8
423.7594	16.6
424.35837	120.1
427.33185	25.0
429.3569	41.7
431.38776	3877.8
431.48273	11.3
431.65088	21.2
432.39432	529.2
432.67758	20.7
433.23199	14.1
433.36227	21.1
434.27557	46.1
435.38531	146.3
438.55728	48.5
440.36295	143.2
441.25958	30.4
441.30548	50.3
441.37283	7019.8
441.51883	96.4
441.58191	74.1
441.66223	21.1
441.72903	64.2
441.81891	32.3
442.15201	29.0
442.17368	28.2
442.3364	70.4
442.37589	707.6
442.49606	19.6
442.71524	33.6
442.79575	44.1
442.9129	24.9
448.05807	28.1
448.41888	159.2
449.37579	46.2
449.6199	18.0
453.38934	122.1
455.21326	106.8
458.36545	310.5
458.44513	9.0
459.38293	6393.2
459.53268	26.2
459.64096	21.2
459.66705	12.2
459.69702	35.3
459.75583	21.0
459.80994	32.2
460.38617	324.9
461.40546	65.1
461.50302	14.0
465.37723	35.6
466.32477	131.4
467.40118	42.2
471.17917	15.1
472.27988	123.9
473.65482	48.1
474.27548	78.1
474.8187	86.0
475.09366	26.0
475.35901	31.1
476.37628	77.6
476.40707	33.4
477.39243	6611.9
477.54697	65.4
477.67099	30.8
477.7276	60.7
477.80609	68.8
477.87195	17.0
478.31378	198.1
478.39352	589.0
478.4541	33.8
478.9787	14.1
479.06183	26.5
479.2489	14.1
480.33994	150.2
481.36343	84.9
493.23407	54.5
494.40295	383.3
495.26938	35.0
495.349	40.6
495.40237	268.5
495.91885	15.0
502.32742	31.6
512.31042	184.7
512.34589	186.9
512.409	388.0
512.46509	1837.7
513.00159	5.3
513.03998	6.2
513.35327	477.5
513.43951	124.2
513.47321	151.0
513.54395	7.0
514.29291	25.0
514.62329	33.5
519.49542	23.3
558.2384	17.5
624.68945	129.4
629.24896	13.1
760.46973	37.3
808.06207	24.4
839.52954	32.4
841.57715	56.0
1058.46753	20.8
1132.72595	45.3
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IM9
PEPMASS=512.432556
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 77.1221; sirius atomic difference: 4C, 15H, 1N); potential ISF/adduct/isotope [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IM9
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IM9
SCANS=2876
ADDUCT=[M+H]+
EXACTMASS=511.425256152344
FORMULA=N/A
SPLASH=splash10-06vl-4857920000-5c7b0712784dc1ed5cd8
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
46.06645	289.0
55.05371	567.5
55.11986	15.6
55.27789	27.0
57.07057	1923.3
57.10923	13.2
57.86659	37.6
60.0812	544.5
67.05497	511.9
69.06977	441.4
69.10298	8.0
71.08527	1030.8
71.11082	43.6
71.12294	16.8
71.45011	40.9
73.06492	83.8
79.05313	162.7
81.06937	711.7
81.11697	5.1
81.80296	18.1
83.04885	434.3
83.06759	189.8
83.08527	195.5
85.02953	668.5
85.06434	72.5
85.10051	624.6
85.1344	17.4
87.52663	27.1
88.53811	22.0
93.06764	96.1
95.08629	797.7
95.12202	22.1
97.06277	170.9
97.10048	851.5
98.98287	142.5
99.07933	550.0
99.11573	90.7
100.18358	7.0
101.05579	64.7
102.70892	23.1
105.06903	170.8
107.08508	92.8
107.28402	27.2
109.10126	155.8
110.10103	61.1
111.0441	447.3
111.11543	501.1
113.13203	56.2
115.075	380.2
115.11052	184.4
117.68472	74.6
119.08515	238.5
121.06072	195.0
121.10024	459.9
121.16296	5.0
121.25874	9.0
123.07764	26.9
123.11552	286.6
123.43034	22.9
125.05943	198.2
125.09424	123.4
125.13203	532.2
127.07355	265.9
127.11057	33.3
127.14594	21.3
129.05452	1792.5
129.233	21.3
130.21053	61.4
130.24606	39.7
130.33737	20.1
133.08319	295.3
133.09882	229.0
133.13554	7.3
135.07733	109.5
135.11646	758.7
135.53415	51.5
137.09662	40.2
137.13257	244.5
137.16966	7.2
139.07417	554.7
139.14877	216.2
141.16219	30.9
141.39706	5.0
143.10222	49.2
143.14137	113.7
143.22269	37.2
144.0977	47.0
145.0983	233.9
147.07573	48.8
147.11737	190.3
149.13179	425.8
151.11063	7.0
151.14665	422.1
151.70558	40.0
152.15121	58.0
153.08829	97.2
153.12431	230.9
153.16348	153.8
153.20395	11.0
155.10359	61.2
155.17982	429.9
157.08102	55.8
157.1219	211.5
158.10223	59.1
158.12793	146.7
159.0722	18.8
159.11591	97.6
161.13504	190.6
161.18188	7.2
162.10699	17.1
163.14732	416.3
163.19429	10.3
163.45317	21.2
164.14938	56.2
165.12828	277.6
165.16461	157.4
165.22038	8.2
166.15587	27.3
167.10492	141.8
167.14355	223.6
169.15755	197.5
169.18942	363.1
169.25316	7.6
171.11539	112.0
171.13748	294.1
171.31906	31.6
171.98891	99.0
173.1328	315.2
175.11203	119.3
175.14883	198.7
177.12811	526.8
177.16042	114.7
177.19974	6.1
179.14052	157.2
179.17659	238.9
179.22118	7.4
180.95955	17.0
181.1239	270.3
181.15668	625.3
183.13667	13.0
183.20564	385.2
183.25905	20.1
184.06494	11.3
185.13104	98.4
185.15459	739.5
185.99313	49.0
186.17845	9.3
187.14932	19.0
189.12468	112.3
189.16287	199.5
189.98384	117.7
191.10707	162.7
191.14014	390.6
191.17686	656.2
193.12086	120.5
193.15526	239.9
193.18777	91.6
193.21565	9.2
193.77121	51.4
195.13396	407.5
195.17168	64.0
197.13123	172.7
197.1546	53.2
197.19531	164.1
197.22676	125.5
199.14499	256.8
199.16702	316.4
199.22627	9.2
201.51834	6.0
203.18245	163.9
203.28795	20.5
203.68866	12.0
204.08591	44.7
205.15526	71.0
205.19389	235.0
206.15834	148.1
207.13585	258.0
207.17207	191.2
207.21257	43.0
208.17833	137.2
208.23438	10.2
209.15434	209.8
209.18735	440.9
209.66783	16.1
211.20235	67.3
212.08571	31.8
213.18013	189.2
213.49318	14.1
214.07101	44.5
214.18985	91.0
215.18217	50.1
217.14555	33.2
217.194	167.2
217.254	5.3
219.13489	122.6
219.1689	93.2
221.22189	83.9
223.16386	171.5
223.20078	123.0
224.17001	43.2
224.20749	73.6
227.13947	133.6
227.19576	205.1
227.79333	28.7
229.19182	45.0
231.13457	88.7
231.16858	73.9
231.21341	156.7
233.08743	31.1
233.1133	65.1
233.18384	21.1
235.13368	70.2
235.16974	104.5
235.20326	210.6
237.18004	226.6
237.21626	216.5
239.26668	47.8
241.19069	266.5
241.21474	510.9
245.18761	86.1
245.22523	328.7
245.38255	26.1
247.24767	134.1
248.23593	75.1
249.14896	219.4
249.1796	179.2
249.21895	197.4
249.26434	11.3
250.15746	45.6
251.20142	63.0
251.23676	348.3
251.28574	25.1
252.15305	87.5
254.09311	65.1
255.17564	34.7
255.22687	298.5
256.23172	31.1
256.25909	5.1
256.78925	22.8
259.16748	54.0
261.13818	20.2
261.18198	19.0
261.22635	58.5
261.26001	113.1
262.11188	37.8
263.16568	261.6
263.23721	921.5
263.45486	96.7
263.56927	22.3
264.15622	109.7
264.23172	15.5
264.57098	33.8
265.21393	249.5
265.25079	666.4
265.30817	19.5
265.53345	12.0
267.20782	31.3
269.24844	198.2
269.62918	36.0
270.18909	21.2
271.16751	16.0
271.23706	195.3
271.68878	28.0
272.07306	39.2
273.18457	78.5
273.21793	86.1
273.25726	138.3
277.21985	63.1
279.2294	283.7
279.26465	266.7
281.242	192.4
281.29984	192.0
283.2377	105.1
283.26379	140.3
283.95908	19.3
285.24976	12.0
287.08524	117.1
287.19659	64.2
287.23581	34.1
287.26816	119.0
288.89774	39.2
289.28131	57.0
291.23181	18.6
291.3002	115.9
293.24475	136.0
293.28748	16.0
294.28635	22.8
297.21118	55.8
297.27328	177.9
298.24542	24.5
299.27832	130.1
300.38727	38.0
301.20834	103.1
301.24704	278.2
303.27307	69.8
303.29941	25.1
305.24533	176.2
305.3132	107.4
306.25412	178.1
307.26025	608.4
311.26056	26.3
313.24713	193.3
313.29489	98.0
315.22351	109.7
315.27158	121.2
315.30487	251.0
316.27451	116.3
317.24564	1205.0
317.32343	43.8
318.24426	254.5
319.21542	155.8
319.25464	168.8
321.27563	152.7
322.17221	57.9
323.22693	29.0
325.28186	110.7
329.25208	97.3
329.28842	234.7
329.686	32.1
330.28156	17.4
331.33112	384.9
331.79834	18.2
333.2388	306.2
333.27597	271.6
333.34494	9.4
334.284	71.2
335.25565	208.2
335.298	242.0
335.74881	17.6
336.29196	7.0
339.26459	166.0
339.33624	9.0
341.31732	102.1
343.25793	85.7
343.29889	205.1
343.35635	5.1
344.02051	8.3
344.99646	123.2
347.25879	93.3
347.29202	181.0
347.32629	140.3
347.36325	14.2
348.32315	31.3
349.26831	86.0
349.30432	127.7
349.34454	2162.5
349.61166	28.0
350.35431	91.3
350.48477	41.5
351.22003	142.9
351.25284	193.7
352.25455	165.0
353.27863	45.7
355.15164	11.0
356.30011	41.8
357.27933	248.2
357.3056	185.2
358.27814	45.4
359.33606	136.7
359.39182	10.4
359.87933	19.3
360.3291	126.5
361.3045	180.4
363.32687	83.8
364.93719	43.0
365.17639	23.0
365.74811	6.1
367.30023	53.1
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527.99011	7.0
608.28546	21.2
628.45972	40.0
650.42487	49.3
723.24725	24.3
840.61609	52.7
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IMA
PEPMASS=513.352783
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 78.0423) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IMA
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IMA
SCANS=2877
ADDUCT=[M+H]+
EXACTMASS=512.3454831500001
FORMULA=N/A
SPLASH=splash10-03xr-0694560000-daa52b8094db96d58176
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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1966.88257	48.0
1992.92297	20.0
END IONS

BEGIN IONS
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COLLISION_ENERGY=30.0
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DATACOLLECTOR=helenamrusso
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233.15359	8101.0
233.19121	2512.3
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237.18552	4637.7
245.22708	7089.6
247.24162	9556.3
248.16498	4168.4
249.16714	3261.6
250.17897	3328.8
263.23715	4435.1
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273.22174	4288.6
282.61111	2122.4
291.23138	3801.6
298.59369	2066.9
303.23322	4252.6
311.22229	3233.0
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335.26077	3303.5
337.27924	2509.4
337.31	140347.5
339.26816	6069.8
343.24765	4492.4
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357.27884	32588.4
375.28888	20874.2
379.21561	4165.5
393.30057	6139.1
447.3472	8200.9
465.35736	87284.0
465.42288	4621.9
514.42432	8802.0
514.53418	5068.5
END IONS

BEGIN IONS
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CHARGE=1
MSLEVEL=2
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COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 80.016; sirius atomic difference: -1C, 4H, 4N, 1S) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IMC
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IMC
SCANS=2879
ADDUCT=[M+H]+
EXACTMASS=514.31924168
FORMULA=N/A
SPLASH=splash10-000i-1674920000-96bc6c966396b9c5486b
MS2_EXPLAINED_INTENSITY=N/A
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CHROMATOGRAPHY=LC
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1712.32971	20.0
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1860.39697	20.0
1883.31726	20.0
1885.77673	20.0
1929.98059	20.0
1974.73193	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IMD
PEPMASS=515.431129
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 80.1206; buddy atomic difference: 4C, 16H, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IMD
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IMD
SCANS=2880
ADDUCT=[M+H]+
EXACTMASS=514.4238292800001
FORMULA=N/A
SPLASH=splash10-014i-0232190000-a82eefdcb505ffaba422
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
83.0666	22.0
95.08738	32.0
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111.11914	36.0
135.11655	30.0
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163.15109	37.0
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177.08846	45.0
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183.12482	46.0
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199.16989	29.0
200.15297	33.0
207.16791	30.0
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235.1376	24.0
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241.19424	25.0
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277.2092	34.0
281.2088	22.0
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341.26389	32.0
344.23654	28.0
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357.23431	37.0
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375.2529	25.0
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387.28577	38.0
404.35498	22.0
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473.28513	29.0
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480.2464	20.0
481.15625	20.0
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497.39456	28.0
500.26852	29.0
500.37427	36.0
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512.25226	18.0
512.32922	68.0
512.49915	117.0
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513.21881	22.0
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513.35248	109.0
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513.61725	38.0
514.0246	23.0
514.31396	22.0
514.35492	34.0
514.39856	31.0
514.52832	28.0
515.01349	16.0
515.31122	71.0
515.37122	379.0
516.12213	26.0
516.31506	37.0
516.37543	158.0
517.12219	26.0
517.32446	28.0
517.38623	387.0
518.32245	38.0
518.38757	64.0
519.39502	72.0
520.41754	17.0
550.77142	24.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IME
PEPMASS=515.524525
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=50.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 80.214; sirius atomic difference: 4C, 24H, 4N, -3O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IME
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IME
SCANS=2881
ADDUCT=[M+H]+
EXACTMASS=514.51722495
FORMULA=N/A
SPLASH=splash10-0006-1901000000-ee06b990fa1b30e6aff2
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
83.10336	47.0
89.02448	408.0
99.00723	43.0
105.02162	33.0
115.04533	191.0
142.81529	13.0
143.04663	1688.0
143.14603	13.0
143.16086	24.0
144.04964	95.0
144.85832	19.0
145.02899	38.0
145.05019	51.0
145.33011	15.0
161.06093	212.0
169.22664	27.0
194.16158	39.0
232.22321	34.0
241.27106	27.0
247.26025	14.0
329.28635	272.0
330.27805	13.0
347.28888	39.0
495.47067	22.0
512.52429	24.0
515.45532	27.0
515.4986	35.0
516.57574	28.0
517.42145	25.0
517.56366	33.0
517.63995	26.0
519.44159	24.0
1664.43054	15.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IMF
PEPMASS=516.30957
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 80.9991) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IMF
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IMF
SCANS=2882
ADDUCT=[M+H]+
EXACTMASS=515.3022703125
FORMULA=N/A
SPLASH=splash10-0aos-0012953120-b6380b1dcf8d8e47ce0b
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
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155.13203	8.4
157.22583	4.1
158.09375	11.7
164.17897	6.4
167.20383	2.4
170.1438	6.2
171.28523	25.0
175.12497	94.8
176.0518	6.9
177.16133	58.5
179.07384	5.3
183.38989	28.8
184.12981	12.9
185.29877	16.1
186.10628	58.4
187.1272	527.2
188.14383	34.4
191.99142	9.6
193.09418	3.4
195.11162	29.6
197.16348	17.9
198.18524	10.1
199.23206	74.3
200.39011	5.8
201.18204	38.1
202.2316	9.9
203.14368	6.4
204.2702	3.9
205.20952	21.5
211.0921	47.3
212.1134	25.7
213.17767	21.0
214.26865	4.3
215.17502	277.5
216.1884	40.7
217.15942	34.0
218.15198	11.0
221.09125	21.0
223.17477	9.9
224.70915	23.7
226.10544	12.6
227.19537	131.0
228.26575	15.2
229.17883	41.9
230.21576	30.4
231.21466	6.5
232.20938	7.7
233.2094	96.7
233.85693	5.8
236.1035	4.4
237.16025	11.1
239.34755	23.0
240.34361	5.2
241.15765	23.1
242.19525	18.9
243.17636	24.4
244.20398	37.8
245.17467	103.4
246.13866	28.6
247.10626	9.0
248.20825	14.0
251.24554	30.9
253.14862	50.6
254.1387	14.3
255.39297	49.6
256.22351	95.5
257.10699	16.3
260.32526	30.2
261.13699	199.3
262.07648	18.8
266.33765	4.3
267.20139	33.2
270.26328	17.0
271.30792	49.3
272.08313	69.0
272.8884	17.4
274.11835	19.2
274.80249	9.5
275.48129	8.9
276.10114	6.0
277.2522	9.5
278.19684	8.8
280.17554	27.2
281.13129	24.3
282.24316	2.7
283.20868	12.4
285.09305	4.6
286.2005	18.2
287.20416	14.5
288.24792	67.3
289.21497	31.8
290.17896	46.8
291.33441	4.5
292.13068	1.8
293.24771	5.1
294.28564	4.3
295.20807	20.2
296.15921	8.2
297.19055	9.4
300.14575	6.5
301.26456	6.7
303.51822	17.1
304.22809	22.0
305.20688	14.5
306.11066	13.4
308.20026	4.5
309.28119	105.6
310.30603	16.1
311.10373	4.8
312.11938	68.8
314.32504	12.6
315.20728	32.0
317.31363	150.2
319.22113	17.1
320.20908	14.9
321.13385	3.0
322.07013	34.9
323.15793	6.9
324.19824	114.8
325.34705	71.4
326.19052	7.1
327.17865	7.5
328.20142	58.9
329.28137	83.8
330.29028	7.4
331.28406	11.4
332.3172	16.9
333.25958	34.0
334.2533	39.7
336.02783	7.9
338.19229	36.5
339.19824	3.7
340.57944	56.5
341.31174	23.5
342.38312	45.9
343.47095	46.2
344.3779	16.5
345.21112	2.8
346.25861	30.0
347.29617	54.8
349.17554	17.5
350.21072	20.0
351.55353	29.8
352.24951	53.9
353.35858	44.5
354.25177	44.3
355.35004	12.3
356.33212	43.1
357.48676	27.3
358.1571	25.8
359.27267	37.6
360.44604	94.5
361.4147	6.7
362.30017	242.6
363.33221	28.4
364.06363	10.9
365.71048	42.9
366.31061	10.6
367.31888	9.5
368.24017	8.5
369.27679	96.5
370.17743	24.1
371.07764	49.8
372.30518	50.9
373.46735	31.8
374.3699	156.1
376.43188	16.0
377.30002	4.4
378.0358	30.8
378.8653	9.6
379.95221	35.7
380.97723	30.6
383.33777	9.4
384.66461	22.6
385.34909	58.0
386.24591	54.0
387.45746	74.4
388.31671	45.2
389.24323	23.9
390.25629	73.9
391.0849	3.8
391.76733	16.9
393.31097	31.4
394.95502	39.5
397.26642	24.2
397.94647	59.6
399.36084	68.1
400.76416	46.2
401.57275	24.2
402.31012	152.9
403.32324	89.6
404.29211	23.0
404.95441	10.2
406.14343	3.7
407.43677	109.0
408.30933	11.9
409.51062	576.2
410.40613	12.2
411.34595	20.8
412.32849	39.6
413.45361	59.4
414.32587	59.6
416.14764	32.3
417.16498	32.8
418.12915	31.8
419.7666	75.2
420.54199	77.2
421.43591	43.0
422.1626	7.7
423.46014	19.3
424.29199	53.3
425.4624	72.1
426.25787	50.2
427.56946	19.0
428.35699	20.3
429.31976	43.2
430.39343	72.2
431.42944	92.1
432.37787	21.7
433.71252	134.5
434.4859	193.1
435.50031	139.9
436.29279	28.7
437.38806	62.2
438.47192	11.1
439.3158	74.8
440.51947	51.8
441.52173	112.2
442.41498	15.6
443.52753	111.0
444.82996	103.2
445.51355	8.1
446.50055	32.6
447.34424	70.8
448.50684	123.2
449.56787	33.2
450.28583	29.7
451.31848	51.1
452.58856	93.1
453.49231	224.5
454.50146	130.9
455.29333	49.4
456.39337	60.7
457.66235	88.1
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460.25983	107.5
461.29144	97.6
462.74866	165.5
463.71637	84.5
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465.75433	70.4
466.5752	75.0
467.60315	39.9
468.50177	88.4
469.61621	228.6
470.68433	192.6
471.7077	330.4
472.51062	219.0
473.33197	66.5
473.9649	29.3
475.09015	8.0
476.00482	128.8
477.1181	34.5
478.76489	58.0
479.51501	66.1
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481.12189	110.3
482.12286	127.6
483.19067	19.8
484.12268	39.4
484.8667	29.3
485.88947	73.8
487.05255	109.5
488.03394	153.5
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490.31909	175.9
491.42218	57.8
492.6615	169.0
493.69165	180.0
494.49103	737.5
495.34686	124.3
496.54919	159.5
498.01678	977.7
498.97784	809.6
499.94745	217.9
500.62872	368.6
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502.52289	164.4
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504.51855	133.7
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505.85736	54.6
507.00464	1362.2
507.76849	443.1
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514.32892	4.3
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516.90802	104.9
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520.43109	62.2
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530.45319	15.4
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674.41968	75.5
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686.61792	73.3
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691.33313	10.2
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696.11023	42.9
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699.49591	17.4
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702.56006	20.9
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710.46747	10.4
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744.6051	8.8
746.66064	20.3
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748.60217	11.6
749.9057	5.1
750.52386	36.1
751.47247	4.2
752.45471	29.7
753.76215	46.7
755.64716	9.2
756.76276	5.0
757.75238	2.6
758.57465	12.2
759.54211	66.7
760.50006	13.9
761.724	17.4
762.8631	10.4
764.54572	14.2
766.33936	40.3
767.94562	55.0
769.61432	5.2
770.62427	40.8
771.75	42.3
772.55035	219.0
773.48627	5.0
774.57391	13.3
776.59247	28.2
777.99634	20.1
778.86371	4.7
780.47089	3.5
783.62976	19.6
785.76202	24.1
786.73602	44.0
787.74841	5.6
788.87781	8.8
789.70935	6.2
791.7981	28.1
793.66431	21.9
798.65753	4.1
799.47845	21.7
800.61121	14.8
801.66248	6.9
802.6347	100.8
803.63287	126.6
804.64197	223.6
805.54706	71.2
806.61127	81.1
812.67426	14.6
814.5556	52.6
815.52258	17.0
817.59436	916.8
818.52002	598.9
819.60504	25.5
820.57123	7.6
824.39417	3.6
826.50775	4.6
827.50336	56.6
828.44708	43.0
830.68359	20.1
831.55322	23.2
832.56396	15.1
834.63458	20.0
835.49243	8.1
840.7973	17.1
842.62048	7.0
846.80542	4.0
848.64471	26.2
857.63696	47.4
858.60126	54.4
862.62579	5.7
866.72729	57.6
867.79968	74.4
868.67401	30.5
872.32495	19.0
873.73364	11.2
875.3783	36.7
876.91534	16.2
878.5304	11.3
880.80103	12.5
883.71924	16.5
884.64539	36.9
885.55121	4.6
886.57324	16.7
887.63165	38.7
888.63708	10.0
890.58746	5.7
901.46765	11.2
917.6297	65.1
919.34918	27.9
919.95215	6.9
924.70282	50.0
925.66418	18.5
926.74762	11.9
928.78375	5.3
934.01166	22.8
934.7702	9.5
935.63495	20.4
950.29761	12.6
959.29431	17.5
960.63855	6.0
970.53021	4.4
979.70758	10.7
991.6214	29.8
1000.64313	27.1
1007.88434	6.5
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IMG
PEPMASS=516.389743
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 81.0792; sirius atomic difference: 4C, 7H, 3N, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IMG
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IMG
SCANS=2883
ADDUCT=[M+H]+
EXACTMASS=515.38244273489
FORMULA=N/A
SPLASH=splash10-05gj-3920000000-1c4a9eddbd07faaf165c
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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55.01807	5152.0
55.0545	23354.5
56.05809	1735.4
57.03378	7626.1
57.0702	24558.8
58.19992	2076.8
58.58084	2029.8
59.01323	2529.0
59.04937	5512.3
59.06069	11829.2
64.02279	1695.6
65.0387	1730.9
65.10692	1740.9
67.05423	37731.1
69.03362	3720.0
69.07006	42805.7
71.04916	14905.4
71.08549	14750.1
73.06472	7107.4
75.04441	2878.8
79.05439	18399.9
81.03334	2722.3
81.06999	63358.9
83.04939	10230.2
83.08573	45175.3
83.09017	3689.5
84.08923	3472.4
85.06543	17956.4
85.06912	2407.6
85.07656	6753.4
85.10114	9094.7
87.04408	5570.7
87.09186	8380.0
89.05982	6086.2
91.05493	9381.5
91.79879	3406.7
93.07008	35947.8
93.5189	2135.2
95.04978	12962.3
95.0859	102650.3
96.04576	2042.0
96.08864	2365.8
97.06546	34234.8
97.10175	34058.3
99.04485	21898.9
99.08106	25237.7
101.06036	14284.0
105.07016	16119.6
107.08595	37505.7
109.06522	20227.7
109.09539	1912.1
109.10178	85995.0
110.0715	3320.3
110.10437	2369.9
111.02746	2478.4
111.04428	13453.3
111.08067	28692.3
111.09186	3009.8
111.11738	12326.7
112.08702	29898.1
112.24595	2088.5
113.06029	22437.9
113.09661	15956.9
114.10181	2650.5
115.03944	3149.8
115.07575	14807.2
117.05416	3287.7
117.07098	6210.2
119.08521	24599.3
121.06477	7444.7
121.09258	4851.9
121.10138	52399.3
123.04353	3143.1
123.08099	37077.5
123.11718	38875.9
124.11998	3198.5
125.05931	9628.7
125.09628	29474.8
125.13226	4795.4
126.10186	7468.4
127.07589	11299.7
127.11118	13027.5
129.05424	5197.2
129.09042	8018.3
131.07051	4365.5
131.08617	9041.0
133.06448	3142.6
133.10094	28598.5
135.01201	3788.0
135.08037	12380.4
135.11621	33734.3
137.05888	5103.9
137.09537	23401.3
137.1321	20832.8
139.07491	19024.7
139.11217	16316.1
140.08067	2578.6
141.05453	4034.7
141.09093	38144.0
141.12767	4092.8
143.07056	5484.8
143.08516	3243.0
143.10628	7844.1
144.01186	8908.7
145.10164	13854.8
147.08151	6441.8
147.117	24496.6
149.097	16665.8
149.13327	27349.9
151.07494	6906.2
151.11192	18618.8
151.14894	9082.0
153.05472	5234.7
153.09091	14567.5
153.1266	7435.3
155.07002	9131.0
155.10675	20759.0
157.0862	6546.1
157.10114	6932.0
157.12169	6116.3
159.10193	21286.5
159.11716	13420.2
161.09656	5522.0
161.13336	16808.9
163.07558	2987.5
163.11111	11667.5
163.14847	16103.1
165.09131	11631.0
165.1272	13218.4
165.1638	4210.5
167.07089	5867.0
167.10777	11108.0
167.14262	5026.4
168.06682	2196.8
169.08627	10770.3
169.09879	3082.7
169.12173	6608.6
169.15929	2541.1
171.06401	3654.9
171.10223	11349.5
171.1171	6519.8
171.13832	2995.3
172.13261	10118.6
173.09616	3661.9
173.11803	70794.6
173.1329	13166.9
175.11192	7165.1
175.14929	9313.6
177.09152	5904.3
177.1268	11621.1
177.16309	9417.0
179.10678	11418.1
179.14355	8867.0
179.17769	2644.5
181.08574	6324.7
181.12274	9357.1
181.15974	7639.5
183.10204	4989.6
183.11613	2866.5
183.1373	2968.6
185.08046	3159.8
185.1163	3953.1
185.13303	5269.1
187.09598	2681.3
187.1324	31132.9
187.1494	6979.1
188.05605	22364.0
189.09033	2855.9
189.11253	6431.0
189.12733	7458.6
189.16435	4632.4
191.10672	7100.3
191.1418	5472.4
191.17941	4588.4
193.12248	7944.6
193.15813	6641.9
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195.10043	7200.1
195.13924	16176.6
197.08005	2777.9
197.11679	7138.1
197.15356	3347.0
199.09795	3044.6
199.14859	3878.4
200.03934	2667.9
201.10912	3003.8
201.12805	4582.8
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203.12894	8317.0
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207.13672	5897.2
207.17349	4141.9
209.15355	7880.4
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213.07579	2707.9
213.11121	5821.7
213.14958	5814.1
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215.18346	3826.9
217.16129	3061.7
217.19467	8437.6
219.13881	3639.1
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220.02777	4017.7
220.06493	5458.3
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221.15283	6144.9
221.19028	3267.4
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223.16945	6082.1
225.14645	2625.5
227.12712	3845.8
227.16284	8186.8
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241.14162	3446.6
245.22824	8695.8
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251.20021	6801.7
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263.13214	2406.3
263.20099	5981.0
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265.21756	7891.7
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271.22604	2963.3
275.20151	7422.6
277.21753	30742.0
279.2338	10692.7
281.20966	4220.1
283.229	5539.0
289.2186	2744.2
291.19769	2352.9
291.23068	6749.6
293.21146	3605.4
293.24954	5814.0
295.22705	9976.2
302.18054	2397.6
303.23468	2520.1
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309.24261	20908.2
311.25983	5918.3
317.21487	2513.8
323.25964	4744.5
328.84436	2392.2
329.28604	2953.2
345.28076	2796.6
347.29803	4838.3
357.28055	10306.5
361.27487	3557.1
367.26294	3812.5
371.29514	4017.5
371.33588	2609.8
375.28857	10393.3
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389.30618	8360.1
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407.31561	7602.2
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421.32938	9581.5
435.31152	14639.2
449.3584	9223.1
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467.33823	6629.7
481.35049	2660.9
484.30939	2957.1
498.32651	2938.5
498.38983	3379.7
516.32709	25326.9
516.4726	4879.7
522.92346	2663.5
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IMH
PEPMASS=516.389718
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 81.0792; sirius atomic difference: 4C, 7H, 3N, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IMH
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IMH
SCANS=2884
ADDUCT=[M+H]+
EXACTMASS=515.382418273394
FORMULA=N/A
SPLASH=splash10-05cs-4921000000-e8c68f204f613da18113
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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53.00252	2576.4
55.01807	6854.7
55.05215	3019.2
55.0545	26031.0
57.03377	9731.4
57.07022	31153.2
57.13728	1782.9
59.04937	7414.4
59.06066	14834.3
63.37797	2003.1
67.05058	2395.4
67.05424	45416.4
69.03362	8864.4
69.06627	3495.5
69.0701	56264.6
71.04895	18161.7
71.08554	26121.1
73.06471	5210.2
74.09631	2976.0
75.04379	2633.7
79.0545	16897.7
81.03403	2916.8
81.06998	121366.7
83.04922	8364.6
83.08582	54214.8
85.02893	3791.6
85.06538	21696.3
85.07581	6385.3
85.10113	17756.2
87.08028	2289.1
87.09185	7827.6
89.05981	6200.3
91.05412	10330.7
93.07012	41193.6
95.04975	11464.5
95.0807	1516.9
95.08593	112840.3
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98.07211	3778.7
99.04478	27880.1
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101.0604	15615.1
105.07029	19951.6
107.04922	2085.1
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109.06498	38580.8
109.10181	88780.5
109.10944	2203.0
111.04419	15741.3
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112.08706	12832.4
113.0602	26090.2
113.09668	22597.2
114.10295	3862.1
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117.06976	7951.6
119.08523	30278.5
121.0648	10608.2
121.10142	60911.3
122.10506	2680.9
123.04352	2974.9
123.07201	3948.7
123.08109	51906.4
123.11727	49369.8
124.08456	2941.3
125.05935	13152.2
125.09634	50965.9
125.13224	7418.8
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127.07602	32039.6
127.11129	12871.5
129.05424	8108.7
129.06953	5076.5
129.0918	7236.4
131.0705	5671.1
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133.06448	2658.9
133.10083	34403.4
134.10582	2684.1
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135.11613	42955.4
137.06039	7985.2
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137.13211	22389.8
139.07504	21765.2
139.11211	24202.7
141.05452	7130.1
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141.12773	12956.7
143.07054	8037.4
143.08514	5233.2
143.10626	9581.0
145.08672	36058.0
145.10164	21352.2
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147.11696	32178.8
149.06076	2914.8
149.09674	13957.4
149.13318	28962.2
151.07492	7410.8
151.11186	29841.6
151.14891	13478.5
153.0547	5139.9
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153.12663	16288.9
155.07001	9003.9
155.08466	2992.5
155.10664	19952.3
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157.08618	13235.2
157.10112	7739.2
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159.08098	4585.7
159.10191	39579.6
159.11714	17320.5
161.08296	2191.8
161.09654	10324.8
161.13367	29122.1
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163.11131	23543.9
163.14833	16144.4
165.09151	19273.4
165.12778	17996.7
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167.07088	7243.3
167.10776	9797.5
167.14261	7959.1
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321.5408	2675.0
323.259	12465.3
325.23691	2897.4
327.28857	3892.7
329.28601	3655.6
335.22037	5818.4
343.26291	3689.9
347.29184	5047.5
349.24008	5080.3
357.27466	12771.5
367.24957	9351.7
375.29175	19300.0
381.314	3271.4
385.27182	10010.6
389.30612	5540.7
389.34985	5022.1
399.3251	5285.1
403.28052	21205.5
403.3598	3126.6
407.31558	5785.6
417.28946	4125.2
417.34479	13169.1
435.31357	23433.5
449.32224	6615.5
449.3674	4960.7
453.315	6077.2
467.34033	12996.9
484.34976	3226.5
516.27222	2766.4
516.36127	10910.9
516.45032	4560.5
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IMI
PEPMASS=517.283203
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 81.9727) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IMI
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IMI
SCANS=2885
ADDUCT=[M+H]+
EXACTMASS=516.275903125
FORMULA=N/A
SPLASH=splash10-0a4i-0023951110-62897df7c16a329edddb
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
147.08316	115.1
149.13208	4.5
150.06985	23.6
153.20035	10.8
154.14545	21.9
155.08948	26.5
156.08548	80.3
157.14287	80.3
158.08463	166.6
159.18976	103.9
160.15056	14.4
161.10983	40.8
162.27878	16.8
164.17676	4.0
165.30438	18.8
166.14349	14.8
167.15463	36.1
168.02667	5.1
169.08978	208.3
170.07382	25.7
170.99545	69.0
172.04416	78.9
173.11906	68.2
174.13708	33.2
175.14679	572.7
176.20309	123.8
177.17757	79.1
178.25818	42.9
180.13126	9.2
181.17464	47.8
182.16069	39.7
183.14743	114.8
184.10699	41.4
185.14191	105.9
186.18797	138.3
187.18341	67.7
188.47934	10.0
189.11432	8.6
190.12476	22.6
191.131	25.8
193.07175	23.7
194.23206	22.1
195.1037	53.7
196.18532	42.5
197.16347	108.8
198.08154	43.7
199.15994	357.6
200.20633	167.0
201.15552	65.9
202.20618	61.7
203.13562	55.8
204.07324	185.6
205.21362	96.8
206.19247	35.0
207.14877	78.1
208.23196	30.8
209.14413	98.9
210.19763	40.4
211.18707	43.2
212.15585	166.1
213.18567	105.7
214.25018	163.1
215.1474	162.9
216.15698	93.7
217.14664	190.4
218.17264	97.0
219.1304	144.2
220.14566	26.6
221.1507	33.3
222.06961	95.0
223.32045	17.1
224.16211	33.4
225.3298	76.2
226.20688	224.3
227.13608	387.9
228.12451	239.5
229.23206	135.6
230.14145	187.5
231.13245	200.5
232.16515	113.3
233.28995	64.3
234.203	41.6
235.08521	167.2
236.14432	60.2
237.15932	120.4
238.19379	86.3
239.194	178.6
240.21729	76.8
241.24231	92.3
242.15105	274.7
243.23489	79.8
244.15378	417.2
245.17601	537.4
246.1514	337.0
247.2226	91.6
248.15088	80.8
249.26932	101.5
250.19272	69.4
251.34636	43.0
252.1521	38.6
253.49368	44.4
254.1416	608.4
255.14284	260.8
256.25504	163.3
257.18912	218.1
258.12653	120.3
259.15103	252.2
260.2352	122.1
261.19067	97.7
262.18015	115.9
263.19135	115.1
264.18768	39.1
265.11093	30.0
266.1264	11.1
267.21381	44.2
268.19742	102.3
269.2052	67.0
270.19571	174.5
271.20197	188.0
272.22485	543.5
273.11646	656.5
274.18616	545.4
275.2186	174.0
276.23563	129.5
277.17542	125.0
278.23953	68.2
279.15656	63.1
280.26089	67.1
281.17297	17.7
282.2204	82.3
283.25702	57.7
284.20605	59.9
285.21918	19.0
286.2207	58.9
287.30475	69.4
288.21252	183.6
289.22546	215.2
290.12244	139.3
291.23996	63.1
292.19733	33.2
293.12521	39.0
294.30237	37.7
295.22287	19.0
296.164	39.6
297.24792	149.8
298.14453	120.9
299.22229	106.9
300.23254	175.7
301.16714	430.4
302.10681	129.9
303.24957	154.3
304.19412	120.2
305.26855	334.6
306.18814	102.4
307.28485	31.2
308.34692	143.3
309.15305	45.4
310.33191	42.3
311.19617	118.4
312.25424	112.4
313.3063	57.6
314.24524	141.0
315.21362	172.9
316.23944	171.4
317.23572	106.9
318.32275	42.1
319.29117	91.8
320.23578	109.2
321.28851	57.4
322.23776	68.7
323.35175	100.6
324.23834	150.2
325.34723	159.9
326.1893	203.1
327.28296	147.8
328.33966	114.4
329.28186	223.6
330.47482	93.6
331.203	386.5
332.15512	144.0
333.23303	156.0
334.22665	92.8
335.34259	114.8
336.17401	75.3
337.2912	38.3
338.22693	154.7
339.1955	337.1
340.52924	107.8
341.27057	687.2
342.22559	1072.9
343.24817	731.1
344.26825	535.9
345.2323	146.2
346.25888	106.9
347.28723	242.4
348.48071	164.7
349.43274	87.1
350.23331	28.6
351.25354	163.8
352.16739	130.1
353.23621	276.4
354.25323	253.1
355.27649	132.1
356.23254	65.8
357.28247	101.6
358.2049	235.8
359.20419	566.5
360.29529	192.2
361.23999	74.3
362.27271	224.5
363.23694	188.8
364.40204	45.3
365.27924	104.8
366.49719	75.3
367.34283	240.5
368.31851	100.6
369.30115	266.1
370.29712	357.5
371.2402	952.8
372.27734	422.3
373.24744	98.9
374.40878	174.0
375.71838	140.5
376.34061	159.6
377.14288	79.4
378.27124	136.7
379.28815	140.6
380.18463	168.0
381.36649	144.3
382.34814	381.0
383.35486	239.6
384.36133	76.6
385.31738	264.1
386.37213	258.6
387.19232	424.4
388.23413	137.0
389.21692	335.7
390.23273	501.5
391.48535	162.5
392.39264	201.1
393.64465	99.0
394.97144	521.1
396.01202	349.9
396.91516	268.5
397.72992	104.6
398.34955	114.5
399.51697	538.0
400.43658	470.3
401.30365	264.6
402.15186	218.4
403.31915	480.1
404.38092	627.5
405.30511	175.3
407.07971	271.1
408.0741	122.2
409.03326	394.5
410.04309	308.8
411.07684	456.1
412.06152	275.9
413.13696	70.1
414.41095	245.0
415.43787	368.5
416.23914	4838.1
417.60303	521.0
418.33954	351.2
419.22223	305.6
420.33069	182.7
421.41766	198.6
422.59814	269.7
423.6748	299.8
424.59174	289.3
425.53711	229.6
426.4212	224.6
427.36798	109.1
428.46387	178.9
429.41205	228.4
430.45691	146.3
431.33997	228.7
432.57751	468.0
433.3161	239.7
434.25684	111.5
435.33429	290.2
436.32843	281.1
437.38959	195.8
438.32214	150.0
439.28094	145.0
440.3241	141.6
441.50024	64.5
442.40198	283.4
443.38739	677.7
444.60968	961.5
445.28607	377.0
446.32751	211.5
447.27081	126.8
448.35272	109.1
449.52173	144.4
450.21362	51.4
451.47711	111.4
452.3985	259.8
453.57086	1181.7
454.38385	675.1
455.27441	291.7
456.26166	596.2
457.40436	577.8
458.33423	401.3
459.3396	232.9
460.4505	370.1
461.41718	326.3
462.28748	189.8
463.48553	268.1
464.401	468.2
465.43945	170.7
466.44073	258.1
467.47949	379.6
468.43823	196.8
469.49023	145.6
470.45288	273.1
471.44226	738.1
472.31781	801.0
473.42395	896.6
474.3905	515.7
475.39465	330.8
476.51648	1308.3
477.63348	3931.4
478.27307	813.0
479.10388	125.1
479.9801	280.3
481.27094	666.7
482.31915	1067.2
483.28796	500.1
484.69135	580.9
485.44952	746.4
486.44977	713.9
487.3299	596.9
488.34479	384.3
489.31061	1035.0
490.37024	784.9
491.24847	247.4
491.92657	191.5
492.71106	59.8
494.0329	620.5
495.04126	1105.8
495.9856	1865.6
496.93463	276.3
499.26434	6255.5
500.3092	7068.6
501.32904	1802.3
502.47113	892.2
503.51154	385.0
504.42712	164.8
505.50299	205.0
506.1983	76.9
508.10669	9220.8
508.94977	8902.1
509.87689	619.3
511.08087	97.3
513.54816	7.4
514.84875	7.2
515.87207	9.6
516.77362	130.1
518.12946	32.9
522.67938	27.5
523.52045	11.6
524.8009	6.8
525.58533	14.8
526.5155	21.3
527.35541	38.8
528.52423	32.0
529.47064	46.6
530.39465	61.0
531.35016	34.9
532.41956	19.1
533.29993	53.9
534.48444	45.2
535.49591	65.5
537.23486	124.4
538.39734	34.4
539.30359	3.8
540.77948	22.9
542.37848	24.7
543.47083	47.2
544.39594	89.7
545.35974	41.7
546.3808	65.4
547.31488	163.8
548.56293	36.2
549.44897	28.1
550.49878	85.3
551.42773	181.5
552.34558	29.8
553.35339	33.8
554.36102	38.6
555.34204	24.9
556.63806	24.4
557.62549	46.4
558.46246	104.3
559.37286	95.6
560.39288	224.8
561.38702	276.8
562.38049	65.6
563.30957	57.3
564.39673	132.3
565.4151	122.6
566.32648	40.0
567.39661	18.7
568.33105	6.4
569.56177	37.2
570.38861	35.7
571.39825	68.3
572.47253	73.6
573.25555	94.6
574.41577	77.0
575.29034	18.6
576.38824	69.4
577.34979	197.8
578.41693	112.9
579.31372	67.5
580.26794	93.2
581.33679	75.0
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585.35822	26.4
586.50574	25.8
587.46765	79.0
588.58893	44.9
589.58124	95.5
590.47931	81.1
591.37799	115.3
592.40417	490.5
593.36389	142.5
594.02795	9.6
595.03351	16.7
596.3866	22.7
597.47357	27.4
598.38757	25.4
599.13831	84.3
600.35089	24.1
601.45813	50.0
602.39612	127.3
603.44537	62.8
604.46167	88.4
605.53271	66.8
606.43976	51.8
607.29938	6.4
608.18616	32.8
609.44757	47.7
610.76379	9.6
611.43884	38.4
612.52594	21.9
613.44745	103.3
614.37067	95.8
615.46393	42.7
616.50061	56.8
617.4884	91.2
618.52313	81.4
619.35919	41.7
620.40314	77.9
621.35864	29.4
622.49731	36.3
624.44165	119.0
625.27673	37.7
626.49341	106.4
627.70807	92.3
628.48901	51.3
629.64465	24.8
630.44177	47.7
632.4256	319.7
633.44562	176.0
634.55035	122.4
635.44324	328.2
636.43823	125.4
637.49738	100.1
639.24384	50.7
640.4903	30.4
641.38751	68.3
642.42249	31.7
643.30219	100.8
644.38135	90.2
645.4585	60.4
646.46625	50.7
647.24725	26.9
648.29199	26.9
649.50195	99.5
650.48505	41.3
651.45081	25.9
652.35968	154.3
653.48956	114.1
654.32098	240.2
655.39984	99.9
656.39368	65.0
657.36255	341.7
658.453	76.6
659.3299	117.0
660.35437	133.5
661.44263	127.6
662.53223	158.7
663.5058	84.9
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665.44684	59.3
666.46802	37.5
667.27325	22.5
668.50671	130.9
669.44232	62.8
670.52985	50.5
671.47668	12.8
672.4046	63.1
673.53809	140.7
674.45642	119.1
675.49585	141.3
676.75104	73.9
677.4035	1025.4
678.41724	8.6
679.47357	179.2
680.72241	89.9
681.57007	34.7
682.52673	69.0
683.51288	65.9
684.47845	111.7
685.4187	178.1
686.4563	59.9
687.43115	139.6
688.49146	107.5
689.69183	88.2
690.46771	186.6
691.48175	118.3
692.54968	187.8
693.41138	417.5
694.45251	118.1
695.453	13.5
696.79254	127.5
697.51703	16.3
698.56177	44.7
699.52484	47.1
700.47925	9.8
701.37524	137.7
702.07166	38.3
703.45691	89.1
704.55463	138.0
705.521	68.0
706.53833	107.9
707.44232	54.2
708.43475	44.9
709.40314	50.9
710.66272	67.6
711.60278	113.6
712.53894	138.2
713.52954	177.9
714.46472	95.9
715.48749	166.4
716.52753	79.6
717.53467	74.8
718.50507	147.4
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720.62531	35.9
721.39819	45.6
722.44427	71.1
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724.56854	65.1
725.51801	39.4
726.88202	34.8
727.71039	48.6
728.5462	71.1
729.49243	113.1
730.51746	116.6
731.59161	81.0
732.54059	248.5
733.56909	214.9
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735.43866	58.1
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737.4455	49.9
738.56079	39.3
739.59698	71.7
740.64508	66.6
741.48248	86.3
742.52057	143.0
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744.47119	102.3
745.4715	288.3
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749.60657	59.0
750.53058	31.5
751.50818	44.2
752.31708	34.2
753.41168	46.1
755.16992	142.5
755.85181	6.2
756.63062	77.4
757.44562	128.0
758.43317	295.6
759.47882	135.8
760.56165	85.1
761.5553	43.6
762.51166	90.7
763.39569	93.3
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765.52539	112.5
766.52612	20.3
767.56006	38.9
768.46063	20.9
769.66254	40.0
770.52924	164.2
771.49036	73.7
772.50842	104.1
773.54718	108.7
774.39056	105.7
775.49957	98.0
776.4754	15.8
777.50092	23.5
778.50909	77.6
780.07465	24.8
781.60437	3.9
783.3717	43.8
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786.09534	70.9
786.95807	18.1
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790.54083	309.3
791.52148	95.6
792.49744	178.0
793.52039	164.2
794.48077	48.4
795.54816	33.2
796.46204	17.6
797.6875	81.8
798.56177	150.9
799.54321	147.4
800.6228	134.2
801.54462	101.3
802.54871	151.3
803.56958	124.2
804.4552	87.2
805.62921	216.1
806.58459	91.0
807.46155	1393.3
808.48047	519.8
809.50031	38.9
810.70355	24.5
811.54791	32.9
813.48444	148.3
814.97253	37.3
815.60437	4.7
816.49371	191.4
817.46283	124.5
818.37402	45.5
819.44904	102.2
820.56042	99.4
821.39984	108.2
822.6037	123.1
823.71698	49.0
824.45013	57.3
825.51959	53.3
826.58984	6.6
827.29724	13.5
829.52014	37.8
830.5484	105.4
831.53619	179.1
832.41852	192.3
833.53516	100.8
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835.49353	74.2
836.51453	473.9
837.50775	133.7
838.52118	70.1
839.58276	81.1
840.60382	32.2
841.61499	31.3
842.52679	136.4
843.5379	69.7
844.45654	64.9
845.46967	65.0
846.2887	17.2
847.65198	84.4
848.46588	51.4
849.53424	37.5
850.55139	26.3
851.65533	106.3
853.62622	19.6
857.42871	39.1
858.53699	55.3
859.60272	92.9
860.60248	209.7
861.62952	130.7
862.54211	91.7
863.69495	40.2
864.76941	76.8
865.59412	113.7
866.52637	30.4
867.52753	11.0
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869.38458	18.0
870.54578	50.4
871.58093	40.0
872.38428	24.6
873.47137	3.7
874.36859	10.8
876.93726	27.4
877.7041	15.4
878.63544	47.7
879.63379	59.8
880.65167	9.6
881.52075	22.7
884.41278	4.8
885.58185	27.1
886.68671	69.8
887.59784	162.5
888.58185	196.0
889.60889	112.3
890.24146	5.6
892.72992	3.5
895.44971	31.6
896.5531	5.2
897.789	17.4
901.66608	28.5
902.63843	32.3
903.63208	27.7
904.61035	65.5
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906.80658	35.9
907.45154	17.3
914.52222	10.7
915.57983	6.2
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918.724	37.2
919.59149	46.9
920.61786	58.5
921.5567	33.1
922.45319	35.3
924.45721	8.1
926.65656	17.1
929.61115	20.6
930.64764	41.1
931.51807	13.4
932.5932	5.9
933.69202	8.2
934.59705	66.4
935.62195	162.5
936.62445	53.7
938.36401	14.8
944.43231	12.8
945.61469	33.2
946.68225	28.2
947.65417	9.0
949.53259	17.7
959.45319	9.4
963.00146	6.3
970.59686	10.4
973.5589	7.8
976.41656	9.7
977.45868	7.5
992.98486	3.5
995.30035	24.8
996.53497	49.7
997.61908	61.0
1010.86505	28.9
1011.97662	2.0
1012.65735	31.4
1013.29742	12.9
1014.32294	3.3
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IMJ
PEPMASS=517.35
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 82.0395; sirius atomic difference: 6H, 2N, 3O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IMJ
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IMJ
SCANS=2886
ADDUCT=[M+H]+
EXACTMASS=516.3427
FORMULA=N/A
SPLASH=splash10-0fr6-3509140000-09fae504534fdd91ccc5
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
57.0339	1363.3
57.07053	4437.4
58.06599	1477.0
59.04988	5660.6
59.06077	26018.7
60.08136	1132.5
64.89104	944.5
67.66438	1391.9
71.08614	1941.5
81.07066	4742.9
83.08587	1235.7
85.07652	4238.1
85.1017	1618.8
86.09647	17777.8
87.09214	1357.1
89.06028	1843.4
91.05461	1509.4
95.08616	4782.9
97.06506	1249.1
103.03957	1653.9
103.08724	3830.8
104.10055	4674.0
104.10693	84831.2
105.11118	2620.9
109.10223	2230.5
112.8249	1070.9
113.01156	1139.0
115.07631	1194.1
117.1811	1176.6
121.10229	1748.3
123.11749	1702.5
126.02297	1973.0
126.10384	1333.3
146.98187	16525.2
165.09285	2555.1
174.30357	1265.1
184.07547	4731.4
188.0733	1362.1
258.18811	5466.1
302.18045	1425.6
305.28479	2493.0
313.2724	8389.5
329.2851	4785.6
347.29776	6219.5
355.26447	4345.8
373.27127	35193.6
374.27313	8541.8
375.10822	1225.9
391.23416	5532.0
391.28165	121374.4
392.28601	28390.4
393.29312	1748.3
459.24918	29880.9
460.26016	5879.9
516.34991	2732.0
517.35083	78531.4
518.35754	27717.3
519.35266	2710.4
537.82098	1323.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IMK
PEPMASS=517.387085
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 82.0766; buddy atomic difference: 6C, 10H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IMK
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IMK
SCANS=2887
ADDUCT=[M+H]+
EXACTMASS=516.379784960938
FORMULA=N/A
SPLASH=splash10-0fr2-1356920000-578ad1dcadbfcc573626
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
43.01832	187.3
64.97622	43.8
71.04794	142.9
76.45689	113.2
76.48807	6.0
81.06905	129.2
87.04585	125.0
95.08398	101.1
99.28423	41.0
104.10379	60.4
109.10318	134.2
111.08061	84.2
117.05131	79.3
119.08595	87.0
123.07656	136.2
125.09398	148.6
125.12053	20.7
131.08177	76.5
137.0591	202.6
137.09351	132.6
145.1013	65.2
148.08656	63.4
149.09578	123.1
151.11061	62.5
156.03854	32.9
163.14409	109.0
165.08754	192.5
165.131	8.0
167.08563	82.4
169.08234	167.2
173.08957	48.7
176.91704	35.0
177.15921	139.8
184.13564	8.3
184.86287	18.2
186.13945	105.1
191.31104	81.1
191.69104	22.1
193.15717	62.4
199.10825	125.1
199.16275	6.0
201.1593	99.1
203.18271	188.7
205.11835	54.2
209.94998	130.8
211.1084	95.0
219.17599	115.6
222.94923	100.4
223.16676	206.5
226.95085	76.8
229.63663	54.8
231.17163	188.6
235.10919	105.6
236.78772	6.1
237.16234	43.1
237.1824	24.2
239.01758	150.5
239.07648	7.1
239.17593	134.2
241.18823	52.6
243.16953	209.4
243.2253	9.1
244.97447	141.3
247.16707	92.5
249.1839	47.4
251.20137	134.4
251.24492	9.6
252.1815	54.3
255.16574	67.5
255.78154	6.2
257.19217	125.8
259.14621	94.2
259.5101	17.0
263.20056	101.3
263.21643	30.4
265.18774	171.1
273.18259	256.2
275.19806	161.2
278.96512	131.1
279.21494	42.1
283.20459	175.6
283.25	10.2
286.98538	131.2
287.05017	6.2
287.19263	76.2
288.8616	43.1
290.16907	32.5
295.21555	28.2
301.20743	42.2
304.19327	40.6
307.20309	103.5
309.18451	76.0
309.23352	89.2
309.2583	69.0
313.24841	95.3
315.21939	132.7
320.24203	131.8
320.27701	12.0
321.25455	21.2
322.27109	168.3
327.22702	67.4
327.26697	91.9
328.2626	60.5
329.28247	86.1
333.25677	45.0
335.22192	42.0
337.2142	48.9
337.24902	301.8
339.26254	156.0
343.2532	49.1
345.24921	84.0
345.27927	90.0
347.2482	131.0
347.29294	175.3
350.25345	71.0
351.23193	128.8
351.26437	73.0
352.16748	55.1
355.26306	82.2
356.26343	60.5
357.27704	264.3
361.24704	47.6
363.25131	140.0
365.24741	290.3
365.32916	12.0
365.52972	10.2
366.25436	76.1
367.2558	125.8
367.93271	28.1
368.24265	86.0
368.45322	36.1
371.30225	19.5
379.25839	42.4
381.15701	19.3
381.27524	212.9
383.24594	110.8
383.28854	89.0
383.77707	22.7
385.30139	22.2
387.24619	37.9
390.34338	25.1
393.26746	81.0
394.28366	49.6
395.13834	156.1
395.29263	45.0
399.2854	52.4
399.36804	21.0
401.26974	1018.5
401.33145	132.3
402.27414	134.0
402.43173	10.2
403.28275	538.9
403.47885	20.5
404.2796	140.6
404.746	109.4
407.81787	6.6
410.3121	17.0
418.23615	25.7
418.30231	88.0
421.31921	23.7
427.32153	235.8
428.15845	13.9
437.33398	10.1
438.73434	17.9
439.32773	40.6
445.33304	96.3
449.13181	82.1
450.26941	76.4
453.36148	53.1
455.34811	76.0
455.66965	84.9
459.24301	73.5
463.35419	1004.1
463.42828	12.2
464.254	114.7
464.36349	104.7
464.46188	21.0
469.17972	24.0
471.22751	186.9
471.89539	39.0
481.36108	102.1
482.02237	27.8
482.37491	48.7
483.32297	11.9
497.03812	24.1
499.30438	29.0
499.37686	2466.3
499.77106	23.9
500.37979	292.9
501.90302	47.1
503.96191	14.0
517.09546	13.1
517.24969	75.0
517.32379	72.2
517.383	1029.2
517.84308	27.2
517.86707	6.2
518.21997	16.4
518.31659	128.2
518.38763	145.4
524.46515	14.9
820.54822	7.2
1102.22815	7.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IML
PEPMASS=517.388224
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 82.0777; sirius atomic difference: 6C, 10H; buddy atomic difference: 6C, 10H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IML
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IML
SCANS=2888
ADDUCT=[M+H]+
EXACTMASS=516.380924283854
FORMULA=N/A
SPLASH=splash10-0i01-4976730000-9c4117c0337871a17d7c
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
43.01804	287.7
43.03718	11.0
43.05424	234.8
43.07013	63.6
44.04964	495.7
44.07224	12.1
44.31247	26.8
45.03408	33.1
46.06396	73.7
54.33773	20.0
55.01868	88.8
55.05408	993.7
55.0914	6.0
55.19357	59.7
57.07033	288.7
67.0547	817.7
67.08312	16.3
67.87035	88.4
69.03385	99.7
69.07011	678.5
69.10246	16.1
69.3527	65.6
70.07146	103.0
71.04871	450.0
71.08578	905.0
71.11786	15.0
72.09114	65.6
79.05394	220.1
79.16923	36.0
81.07024	420.1
81.09252	24.8
82.07403	288.0
83.08494	1238.8
83.11913	19.1
83.173	18.2
83.21111	22.7
85.06544	323.3
85.09893	125.1
85.11791	15.7
86.10386	121.8
86.46424	103.3
87.04366	2278.9
87.07772	28.3
88.11252	63.0
91.05333	413.1
91.47358	39.6
93.0687	734.7
94.07062	146.5
95.04729	90.5
95.08551	2219.4
95.13031	10.3
96.28394	13.6
96.31205	8.1
96.43331	9.4
97.06424	647.9
97.10062	1267.0
97.13972	26.1
98.06602	151.4
98.10345	58.7
99.04468	221.1
99.08035	581.4
99.12395	12.0
101.05695	117.1
101.09501	130.9
101.11678	44.9
102.06089	225.0
102.68349	37.3
104.10453	265.8
104.12816	14.6
105.06827	369.8
105.1115	9.2
105.21491	33.1
107.08157	56.6
108.18556	13.0
109.10223	855.3
111.08077	312.2
111.11561	475.7
112.11955	237.2
113.0609	32.0
113.70895	42.9
115.03876	3934.2
115.27541	15.1
115.62672	38.4
117.06711	66.0
117.37135	15.4
119.08351	839.3
119.13027	13.4
121.10017	788.8
121.49921	37.3
122.10195	129.0
123.07936	334.8
123.11751	874.5
123.15808	16.1
124.12057	155.3
125.05809	44.2
125.09492	823.7
125.13194	453.7
126.10154	93.9
126.13471	76.0
127.07807	47.1
127.11023	172.1
128.1129	121.1
129.05098	103.9
131.08473	281.1
131.11671	12.3
132.10144	120.0
133.09926	547.6
133.14519	10.1
135.08109	144.5
135.11601	822.4
135.2822	29.0
135.41125	31.2
136.11626	43.8
137.02693	60.2
137.073	64.5
137.0963	421.0
137.13162	1406.0
137.22896	46.3
138.09547	67.2
138.12856	93.7
139.07561	109.3
139.11453	139.2
140.11311	43.0
141.091	311.0
141.12746	614.9
142.09183	44.0
142.12726	181.6
143.10637	153.2
143.48534	54.9
144.09285	31.0
145.06491	19.0
145.10136	576.2
145.13867	13.0
145.38472	57.1
147.07834	101.6
147.1176	240.8
148.11719	295.7
149.09499	68.1
149.13252	1014.7
149.57213	15.8
150.13356	103.6
151.05736	32.8
151.11151	217.2
151.14836	76.0
152.14992	29.2
153.01974	121.0
153.08798	158.8
153.1257	34.2
155.08263	92.9
155.11131	107.2
155.14218	43.0
157.08423	31.0
157.09959	285.0
159.11557	294.5
159.13614	201.3
159.31047	37.1
161.1328	1968.5
161.41922	63.3
161.45634	76.7
161.70813	25.8
161.88414	43.2
162.13496	387.5
163.1472	2265.0
163.2187	8.2
163.50316	15.0
163.59375	29.7
164.15071	282.6
165.09203	176.9
165.1257	637.3
166.09242	19.2
167.1414	352.7
167.19662	12.4
167.5524	31.4
168.14511	165.5
169.09988	23.0
169.12311	322.8
170.99478	93.7
171.10114	590.9
171.11623	518.3
171.30692	6.4
171.39745	14.8
171.91508	32.0
173.13179	481.4
173.33148	10.0
173.61102	40.3
175.11288	152.0
175.14445	425.6
177.09239	50.2
177.12912	219.4
177.1624	314.0
178.12788	76.6
178.16582	57.2
179.10637	30.3
179.14296	507.7
179.175	102.2
180.17589	97.7
181.09711	91.0
181.11942	303.0
181.16087	76.2
183.11237	14.2
183.14067	65.0
183.2892	32.2
183.86443	11.3
184.07396	525.3
184.12172	107.9
184.14091	595.1
184.17648	33.8
184.80606	26.2
185.00842	80.8
185.08958	73.9
185.10823	49.0
185.13162	119.6
187.14626	715.4
187.48636	22.4
187.91911	31.8
189.12306	216.2
189.16704	287.1
189.22836	11.0
189.45805	14.1
191.13959	86.5
191.177	638.5
191.22844	14.0
191.54147	18.9
193.12108	90.7
193.19441	131.1
194.11986	18.3
194.16078	195.7
195.03168	15.0
195.10022	138.0
195.13376	369.5
195.17482	15.9
195.19424	9.0
196.13914	115.2
197.00711	116.5
197.09161	64.6
197.1306	151.0
197.15839	205.6
197.22353	5.2
198.10342	17.1
198.15518	44.7
199.1449	169.2
199.16896	130.0
199.44218	23.3
199.6093	38.9
200.15034	113.8
201.12494	127.9
201.16266	567.6
201.50006	36.1
202.14682	141.3
203.14178	231.2
203.17642	163.2
205.15837	543.0
205.19414	273.1
205.25456	7.2
205.36972	47.0
206.08595	54.6
207.13435	172.1
207.17694	104.0
207.50729	16.0
208.1694	109.0
209.09882	49.0
209.12573	227.0
209.14966	247.0
211.05937	17.7
211.16985	148.6
212.14459	100.9
213.12541	24.2
213.16428	882.2
213.23042	8.6
215.14365	89.3
215.17995	330.3
216.18759	54.1
217.15663	299.4
217.19228	202.0
217.40106	21.4
219.13658	71.6
219.21078	311.6
219.65048	16.5
221.15219	544.5
221.22311	58.5
221.74026	197.0
221.80711	11.1
222.22018	23.9
223.16916	849.0
224.16502	110.0
225.01984	73.3
225.16499	91.7
225.36618	18.1
226.18539	35.6
227.14207	207.2
227.17889	213.9
229.11984	261.1
229.15575	140.0
229.19528	193.8
229.228	19.5
229.2541	5.1
231.17479	42.4
231.21425	51.4
231.23288	26.0
232.04773	35.1
233.15034	307.4
233.22569	273.4
235.14865	211.8
235.17091	230.5
235.20267	96.6
235.45071	48.8
236.24254	70.0
237.15955	320.2
237.18388	212.1
237.78253	31.1
239.05708	412.3
239.14476	103.6
239.17575	90.6
240.06142	56.4
241.17487	212.6
241.19212	212.7
241.21558	162.9
243.13228	31.1
243.17093	111.5
243.20663	353.6
243.49197	20.7
245.15076	310.8
245.1848	242.8
245.22311	403.9
245.37157	32.0
246.23291	47.0
247.16634	342.6
247.20358	253.0
247.24263	450.2
247.69234	25.2
248.06982	10.0
248.23416	23.0
249.15048	74.1
249.18819	68.0
249.48492	5.1
250.08354	44.3
251.1373	105.5
251.20119	259.0
251.23508	141.3
251.95091	64.5
252.2334	13.0
252.60951	41.6
253.17078	47.5
253.19194	147.3
253.65758	33.4
253.91328	11.7
254.25342	150.1
255.17015	259.2
255.21214	50.3
255.22572	39.6
256.2139	8.1
257.14578	44.2
257.18958	198.8
257.21759	48.0
258.15857	20.4
259.16293	270.1
259.2049	414.3
259.24231	197.7
259.69409	24.1
261.18665	482.1
261.22006	316.6
261.25781	857.0
261.68182	39.2
262.25742	302.0
262.3009	8.1
262.32343	9.2
263.04684	10.1
263.19696	176.4
263.23691	690.8
263.29855	6.2
263.45111	30.1
264.02121	138.3
264.08313	8.0
264.23862	819.9
264.29941	5.2
264.41156	7.9
264.76147	31.4
265.06357	50.7
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872.00507	55.4
1024.45288	20.0
END IONS

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463.37848	26863.3
499.30206	5682.8
512.58789	4843.4
517.2749	114096.7
518.27954	15358.4
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BEGIN IONS
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CHARGE=1
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SOURCE_INSTRUMENT=LC-ESI-Orbitrap
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INCHI=N/A
INCHIAUX=N/A
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USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IMN
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MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Thermo
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205.20416	17.2
206.20901	17.9
207.03351	21.9
208.19159	51.8
209.17293	212.5
210.19272	70.5
211.18306	63.1
212.25748	74.0
213.25955	54.9
214.18326	91.2
215.22301	138.9
216.17294	45.8
218.20374	67.5
219.34346	119.2
220.10616	65.3
221.22256	17.6
222.38629	20.0
223.17413	12.9
223.98181	25.5
225.16791	41.0
226.14972	94.9
227.30191	104.2
228.19695	75.5
229.27866	76.6
230.26923	202.9
231.33664	86.7
232.21347	40.9
233.29187	24.8
234.2972	23.5
235.2207	76.3
236.37869	39.5
237.26559	95.6
238.17108	36.3
239.26714	38.3
240.60448	55.9
241.24246	36.8
242.28194	29.5
243.25533	26.8
244.27042	58.5
245.27179	45.2
246.1534	69.3
247.25006	54.8
248.20096	88.7
249.30508	50.5
250.32645	53.4
251.24176	70.1
252.13779	44.5
253.15231	43.4
254.18536	46.9
255.33231	8.4
256.23904	129.0
257.23727	86.3
258.23224	134.4
259.21204	156.6
260.30536	82.0
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262.10876	22.9
263.22372	166.6
264.21967	127.3
265.32181	79.4
266.26355	113.2
267.37372	58.8
268.35669	29.5
269.14819	130.0
270.31512	110.8
271.28485	96.5
272.30161	318.1
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274.26581	900.2
275.31744	322.7
276.22711	235.2
277.44559	148.0
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279.24521	96.4
280.21362	174.9
281.3269	66.6
282.21863	278.6
283.17746	32.1
284.19269	63.5
285.18011	117.5
286.22101	156.7
287.3728	106.2
288.27252	212.9
289.22116	231.0
290.34088	60.6
291.29169	43.5
292.37604	104.5
293.37207	76.3
294.3327	165.4
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297.09808	15.2
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299.11407	42.8
300.20862	47.8
301.28522	71.6
302.2807	103.2
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306.22314	22.9
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362.33029	79.2
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365.29968	175.8
366.14697	129.5
367.35156	180.4
368.2879	111.4
369.29913	1570.6
370.30685	616.7
371.328	1462.8
372.3429	632.2
373.27448	737.4
374.2464	362.5
375.28	166.1
376.24316	388.9
377.47528	378.2
378.40305	263.6
379.53207	330.2
380.35956	292.9
381.12524	188.3
382.07227	201.0
382.87775	214.4
383.48651	92.7
384.27975	81.4
385.38187	351.0
386.50616	284.1
387.31647	159.2
388.0824	232.6
389.20685	221.1
390.24469	746.9
391.4223	153.0
392.40253	186.5
393.138	100.9
394.18854	253.5
395.39417	97.7
396.31879	105.2
397.31116	78.5
398.54718	110.0
399.33563	68.4
400.40863	491.4
401.30591	259.2
402.32837	260.2
403.37189	171.1
404.3335	535.3
405.32275	220.1
406.03552	258.1
407.07666	215.3
408.01508	140.0
408.90051	175.2
410.14844	303.1
411.02942	146.9
411.76172	146.4
412.48425	95.4
413.23633	67.7
414.30792	212.3
415.65332	79.5
416.50787	206.9
417.28619	97.5
418.34985	282.0
419.44873	285.9
420.48083	236.1
421.60565	188.6
422.52045	217.1
423.94214	205.2
424.82819	199.1
426.30286	261.8
427.44733	183.8
428.50201	160.2
430.03516	1545.5
431.0368	1306.2
432.15942	759.3
433.13403	423.9
434.0694	159.1
435.23193	309.1
436.35602	332.2
437.47302	281.0
438.35962	106.0
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440.29987	116.9
441.34058	191.0
442.31549	121.3
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446.11932	453.5
447.20966	899.4
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449.32019	329.4
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451.27313	341.3
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463.21906	359.4
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487.61078	1017.4
488.62347	861.3
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535.37213	330.2
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537.33655	183.3
538.18738	208.4
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539.56665	306.0
540.94415	150.9
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548.23016	263.7
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550.33252	280.3
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553.34833	282.4
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560.20068	261.6
561.50024	619.7
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564.65918	162.1
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572.84363	331.5
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576.45099	398.9
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590.69574	507.4
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592.40948	181.1
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610.63367	105.9
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616.32312	309.9
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620.84119	275.2
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622.60724	138.8
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625.28558	299.1
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627.32452	148.4
628.15765	125.1
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630.36981	319.8
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638.5036	102.8
639.34656	194.2
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641.62964	60.9
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645.39001	479.2
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648.32172	243.8
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653.81403	259.7
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662.42175	184.9
663.39642	786.8
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697.66876	50.9
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708.47229	44.1
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716.68665	48.8
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718.86914	111.0
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722.11401	14.2
722.83014	6.4
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725.57782	40.8
726.63684	112.3
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729.65448	76.5
730.53009	55.7
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732.45856	52.1
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735.58679	87.3
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737.52948	8.5
738.68323	12.3
740.61017	41.1
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744.36676	35.2
745.33075	70.0
746.50909	180.3
747.4726	49.3
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749.52582	5.5
750.83563	57.3
751.71832	6.2
752.95624	67.1
753.61945	24.2
754.55139	24.8
755.59692	90.0
756.91119	51.8
757.55756	48.7
758.48749	300.5
759.47229	354.2
760.55865	722.3
761.52991	413.0
762.51361	399.9
763.35968	280.9
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765.58484	108.9
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767.62994	33.8
768.64935	16.1
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770.54938	29.9
771.7757	13.9
772.64905	61.8
773.63831	189.7
774.5661	73.9
775.58185	82.1
776.73889	38.1
777.84167	64.4
778.65491	31.7
779.54022	27.3
780.64874	88.9
782.80267	38.6
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785.52124	6.4
786.70117	86.3
787.58301	11.7
788.88647	63.8
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790.64655	14.7
791.55157	157.7
792.59351	109.0
793.63971	112.5
794.6308	29.3
796.31543	11.8
799.48712	23.3
800.64148	24.0
801.54926	12.3
802.45776	18.7
803.42908	48.4
804.62415	23.0
805.68964	54.8
806.56256	28.8
807.5882	111.6
808.50684	35.3
809.77319	69.8
813.54059	3.2
814.71008	5.5
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816.93689	6.2
817.86542	35.4
818.70148	4.0
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825.62537	4.4
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830.74274	5.1
833.29565	40.7
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838.53424	17.9
840.53845	11.1
841.66339	32.4
842.78638	36.9
843.68414	7.0
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846.58344	14.1
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850.84381	11.8
851.72473	15.1
852.47589	12.6
853.61462	7.2
854.60712	33.9
855.49811	12.2
856.95752	2.4
858.75818	119.1
859.67212	264.1
860.67804	291.8
861.68451	252.0
862.62823	105.7
863.55115	85.5
864.77551	27.7
865.55359	4.0
866.43683	21.1
867.7287	7.3
868.62665	14.4
869.48291	13.0
870.87537	103.0
871.65869	18.7
874.77448	20.6
875.56665	28.7
876.8468	26.1
877.65002	38.0
878.59491	20.1
879.63599	35.6
881.53375	20.0
882.53955	33.7
883.23456	11.3
883.92126	6.6
885.54401	37.0
887.36707	43.9
888.47571	147.6
889.60675	52.4
890.53308	63.6
891.71771	11.9
892.69244	45.9
894.49359	49.7
895.76898	8.0
896.57849	27.9
897.57269	35.7
898.62982	73.8
899.60535	32.9
901.19751	5.4
901.92273	8.2
902.83649	15.0
903.70477	19.4
904.58502	15.4
905.28668	62.0
906.64343	43.1
907.66962	63.6
908.51282	15.6
909.6095	14.0
910.53137	13.2
913.85822	13.1
917.99268	55.1
919.94672	7.9
920.9245	5.6
921.58826	37.3
922.68103	5.7
923.79584	24.3
925.90143	17.2
926.8385	41.9
929.73608	10.9
930.56451	9.7
931.62073	11.1
932.72577	19.3
933.70209	25.4
936.59674	22.5
939.79987	7.4
946.71869	4.6
947.67419	15.7
951.6922	4.6
953.67505	4.8
959.45447	4.6
961.70221	14.8
962.56409	41.2
964.64984	6.4
967.08618	16.3
968.4259	8.4
969.03412	8.5
970.1272	12.0
975.44897	8.3
976.65765	18.3
978.98907	11.3
991.78583	4.2
994.19983	2.7
995.88165	14.8
996.80768	12.8
1006.77045	8.6
1008.85266	9.0
1011.66467	60.8
1012.45764	11.3
1013.75885	32.4
1014.71747	2.2
1029.69702	6.2
1036.54797	20.5
1037.61487	23.5
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IMO
PEPMASS=519.305071
CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
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SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 83.9946; sirius atomic difference: 5C, 2H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IMO
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IMO
SCANS=2891
ADDUCT=[M+H]+
EXACTMASS=518.29777102
FORMULA=N/A
SPLASH=splash10-014i-0534590000-34766a7787db6aa08b29
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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INCHIAUX=N/A
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MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
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INCHIAUX=N/A
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
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DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
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SUBMITUSER=N/A
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SPECTRUMID=GNPS2LIB00000009IMS
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IMS
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ADDUCT=[M+H]+
EXACTMASS=518.39471324
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MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Bruker
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 84.0931; sirius atomic difference: 6C, 12H; buddy atomic difference: 6C, 12H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IMT
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IMT
SCANS=2896
ADDUCT=[M+H]+
EXACTMASS=518.39633701
FORMULA=N/A
SPLASH=splash10-0081-0912110000-a2a63a2c01f5a03a008c
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
95.08795	111.0
105.06933	105.0
109.10162	123.0
112.05186	220.0
119.08628	104.0
123.11643	208.0
133.10413	296.0
135.08246	91.0
135.11501	101.0
139.11171	180.0
147.11681	168.0
159.11754	85.0
163.15205	139.0
189.16354	289.0
207.17657	147.0
279.23184	179.0
311.27374	89.0
329.28519	79.0
345.2756	140.0
347.29175	194.0
348.29443	85.0
439.36145	89.0
467.39038	136.0
475.38187	82.0
517.36047	82.0
518.36005	88.0
519.31873	76.0
521.42126	217.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IMU
PEPMASS=519.403702
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 84.0932; sirius atomic difference: 6C, 12H; buddy atomic difference: 6C, 12H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IMU
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IMU
SCANS=2897
ADDUCT=[M+H]+
EXACTMASS=518.396401782227
FORMULA=N/A
SPLASH=splash10-014i-2557490000-d0782c293228a36b39b2
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
43.05289	44.5
55.0541	147.0
55.07335	5.2
67.15971	32.0
83.04803	166.2
83.07856	10.1
88.11052	197.6
88.13634	17.2
95.08426	181.7
95.11845	10.1
97.06492	41.1
98.1067	159.0
98.1429	8.2
100.11939	266.1
100.16619	13.0
101.05709	132.3
104.10335	33.9
114.14869	38.9
123.07993	16.6
129.05443	163.0
129.08696	9.3
135.11557	93.8
135.16934	6.0
147.06236	107.4
149.09583	12.5
155.08342	157.4
156.995	194.9
157.03117	12.2
163.1461	136.9
163.19722	8.2
165.12389	221.0
165.16678	19.3
178.70769	27.6
180.13992	50.6
183.0601	123.1
184.06746	129.7
189.49693	26.3
195.08122	22.1
195.12997	60.6
199.14331	59.0
200.14716	173.4
207.1331	22.6
210.16124	70.1
219.20532	36.0
223.1411	62.0
225.93503	16.8
229.48671	11.1
237.14104	33.3
251.20071	87.1
251.23587	7.0
252.0307	21.1
255.17021	26.2
257.18759	199.9
259.05676	31.0
263.16986	10.4
265.20599	85.9
266.95154	145.5
267.08612	24.0
271.16751	5.2
273.17606	54.7
275.20386	69.7
277.1741	71.9
277.21155	105.1
280.2291	189.9
281.04947	149.4
281.6842	15.1
285.97256	18.2
287.27328	110.4
291.23279	132.5
291.74124	21.1
299.19934	64.5
303.22305	118.3
305.23438	169.8
307.2334	56.3
314.88602	85.0
315.22577	169.2
323.21594	161.4
329.2782	121.0
333.24777	141.4
333.2804	73.7
337.24765	131.9
339.30896	46.1
341.00143	17.7
341.27332	141.3
341.33969	6.0
343.25436	54.3
345.23434	23.5
345.27585	135.7
347.2887	108.4
355.26993	72.0
355.96838	40.0
357.28049	77.1
361.18372	43.2
361.25995	92.1
362.9332	36.9
367.29681	242.6
367.36624	10.0
369.27011	108.4
369.55057	44.0
370.27289	58.4
371.25653	125.1
376.68326	77.0
377.26099	46.8
385.29279	66.8
387.28308	86.4
389.33435	14.3
391.28049	40.0
393.30026	60.9
405.29788	409.0
413.30429	72.9
413.51587	17.0
416.0889	49.0
421.20187	114.2
427.34219	65.0
439.20535	16.1
455.28467	45.4
460.0838	17.6
460.2522	116.2
465.36191	169.0
466.34338	29.3
466.36542	32.0
466.4054	8.4
469.86246	37.2
472.88007	97.0
473.21872	31.2
473.85583	70.1
473.93765	8.0
474.14215	35.2
475.38318	49.6
475.93082	22.3
483.37903	137.2
483.65475	34.0
484.39209	42.9
485.35416	50.1
487.23627	79.3
487.28665	9.1
491.43207	22.4
501.13196	23.1
501.38724	541.4
502.27744	22.6
502.32339	93.9
502.3884	177.6
502.48788	5.0
502.63602	14.0
504.12543	32.6
515.95038	152.0
518.83185	129.4
519.27057	12.9
519.36584	979.2
519.39606	643.6
519.75854	182.3
519.81708	20.5
519.99817	45.1
520.07727	28.0
520.24524	83.0
520.37097	184.0
520.40192	119.3
520.44305	21.0
520.49792	127.2
529.38983	15.5
590.01825	33.1
647.31586	43.2
803.0965	28.6
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IMV
PEPMASS=519.403816
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 84.0933; sirius atomic difference: 6C, 12H; buddy atomic difference: 6C, 12H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IMV
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IMV
SCANS=2898
ADDUCT=[M+H]+
EXACTMASS=518.396516223145
FORMULA=N/A
SPLASH=splash10-0gc0-5977450000-c564bc1434944fafd390
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
28.54108	106.1
43.05546	150.4
45.03413	130.9
45.66008	15.0
46.06302	58.5
55.05367	400.1
57.07052	631.3
57.09965	12.1
57.60794	29.9
62.56243	33.1
67.0552	283.8
69.03359	103.4
69.53806	18.4
71.04879	67.1
71.08585	498.7
79.0547	98.7
81.06923	738.6
81.34707	11.3
83.04913	227.6
83.08545	535.0
85.03107	54.4
85.06272	60.5
85.10107	102.1
87.04304	762.6
87.07788	51.2
87.09736	72.1
87.11349	20.0
88.11243	46.1
89.05959	60.7
91.05437	94.5
93.0677	207.8
93.52734	42.0
95.08547	418.9
97.06453	358.8
97.10088	1482.9
98.1044	49.8
98.395	20.6
99.04325	331.5
99.08033	489.7
101.02447	255.1
101.06554	10.2
104.1069	468.2
104.21531	73.3
105.07029	400.0
105.10613	5.0
107.08626	99.5
108.08567	104.1
109.10135	574.8
109.25563	84.4
110.105	110.4
111.08198	23.3
113.06217	19.6
113.0945	132.0
113.96465	69.7
115.04026	183.9
115.07457	105.7
115.39034	32.3
117.06734	57.5
119.08278	107.9
120.0912	244.8
120.13547	10.0
121.10115	362.3
123.08094	192.8
123.11752	705.6
125.09576	880.7
125.13206	245.4
125.16855	11.3
126.09912	71.2
129.08929	25.3
131.08713	206.1
133.10251	194.3
133.23663	29.1
133.96603	22.6
135.08084	171.2
135.11539	142.7
137.13225	188.0
137.15857	13.3
139.07245	201.1
139.14853	173.1
145.10071	558.1
147.11555	335.9
148.08199	32.1
149.13219	472.3
151.07707	77.6
151.14807	55.6
151.29523	44.5
153.09001	111.7
153.12823	155.2
153.16725	129.4
153.20488	5.0
155.14629	76.0
157.0995	65.7
157.11951	85.0
158.09769	70.7
159.1171	356.9
159.15356	7.0
159.28018	30.7
159.29326	6.1
161.09772	11.8
161.13278	95.2
161.28333	39.0
162.1369	130.1
163.14665	456.2
163.20851	6.1
169.09691	109.7
170.3231	28.1
171.10374	1003.4
171.81953	15.0
172.77356	11.0
173.1326	196.9
175.1107	94.2
175.14452	253.9
177.11168	92.2
179.14142	67.6
179.15775	23.0
179.181	17.0
181.12212	206.6
184.07445	1418.1
184.15047	14.5
185.07286	46.9
185.12746	225.4
187.11212	152.4
187.14973	87.8
187.37225	7.0
189.16229	266.9
191.18211	264.5
192.14049	46.2
193.12558	46.9
193.19545	41.8
195.12073	161.0
195.17285	6.1
195.80055	79.1
200.01736	101.9
203.1416	203.8
203.18327	58.9
204.14519	118.0
205.15598	310.9
205.19128	153.2
205.55417	59.2
205.79926	46.5
207.13362	49.8
207.1743	133.1
209.14949	335.0
209.18777	162.4
211.11414	65.4
211.14012	31.5
213.41534	29.4
215.14716	83.4
215.17816	128.1
215.75299	13.1
217.11925	29.1
217.15706	221.7
217.18823	69.2
219.1377	64.0
219.17775	142.0
219.21121	146.8
221.1528	132.9
221.19147	11.1
221.22214	109.1
222.08185	30.6
223.17216	127.4
224.17549	75.2
225.04604	18.2
225.15962	140.3
226.16713	100.2
227.17766	146.4
229.15948	33.2
229.19531	90.0
231.17145	90.4
231.20432	52.1
231.49799	28.1
231.69844	15.0
233.15375	117.7
233.1886	21.7
234.05496	74.1
235.17093	81.3
235.20549	70.0
235.24135	155.9
237.14868	505.9
237.18733	150.7
237.54863	54.0
238.14577	184.3
238.2077	7.0
239.1525	6.1
239.40503	57.1
241.19496	272.8
241.26456	7.2
243.1758	43.8
243.76183	19.0
245.15593	126.7
245.18317	50.8
247.2001	58.8
247.24411	116.2
249.18175	422.9
249.51108	29.9
249.53807	23.7
251.21225	33.0
253.15797	40.9
253.21344	145.8
255.21014	197.7
255.25748	14.1
257.2291	50.9
259.24612	72.0
261.18201	252.0
261.2532	192.6
261.31635	9.0
263.2037	195.5
263.23135	97.1
263.28186	8.1
263.46881	18.0
265.21414	53.0
266.21344	151.3
267.10065	80.5
269.18756	149.3
270.07431	134.0
271.17639	46.8
271.21225	12.1
271.24402	272.5
271.29242	13.4
272.10437	12.7
272.21347	94.8
273.1835	161.0
273.21451	62.0
274.18982	185.6
274.23999	7.4
275.19907	144.1
275.24182	54.1
275.2706	46.0
277.17224	17.1
277.21298	367.1
279.1694	65.2
279.23529	391.1
282.05222	118.1
285.18579	152.6
287.27267	41.1
288.96768	77.1
289.21442	21.5
289.2869	118.5
290.28848	79.6
291.18854	73.1
291.23529	112.0
292.44617	11.1
293.17081	308.4
293.23529	117.9
295.20255	73.6
295.2258	62.0
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307.26099	78.5
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313.04724	24.1
313.25143	196.5
313.28864	1114.1
313.37958	5.0
314.28827	73.5
315.19238	90.0
315.2334	88.4
315.26886	46.0
318.04523	67.7
318.24939	26.2
321.21774	100.9
321.27332	246.3
323.27625	38.1
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325.21249	64.7
325.24405	169.7
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330.03864	81.0
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331.48663	27.8
331.94308	30.2
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333.28116	351.3
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334.29239	129.4
335.23654	57.9
335.29337	86.8
337.25632	400.6
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341.24799	81.5
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364.25827	53.3
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367.25372	294.3
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369.33862	34.2
370.28253	65.9
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373.33719	5.5
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375.3342	149.0
377.26892	155.2
377.32596	61.2
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379.23819	18.5
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383.29944	210.4
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384.29501	47.1
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386.29156	12.0
387.2901	31.1
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387.36078	162.0
389.2088	52.1
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429.34882	62.6
431.30688	44.1
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438.46201	45.8
442.37131	15.0
443.06644	25.0
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443.33032	102.2
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456.15643	51.5
456.39481	31.7
459.25699	5.1
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460.25122	160.4
462.19095	93.0
462.2352	28.6
463.24857	106.0
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465.37021	1081.2
466.27371	16.6
466.37888	52.0
469.35251	45.7
473.29742	83.7
473.33313	103.0
473.78455	11.8
479.28687	21.1
479.3147	112.0
479.36441	9.0
483.32278	42.1
483.38528	914.8
484.37903	300.2
485.96402	30.0
487.12845	59.5
487.19281	127.7
487.29037	42.1
487.32089	74.5
488.14233	28.1
501.2536	10.3
501.29456	167.3
501.32022	132.1
501.39151	3564.3
501.51053	14.1
501.75198	17.2
501.84546	13.0
502.00128	36.0
502.10284	26.1
502.31714	51.6
502.39539	642.5
502.52917	48.7
502.75735	41.3
519.06329	67.2
519.14093	125.6
519.27319	23.3
519.39978	3060.3
519.56665	23.9
519.61853	21.3
519.66736	61.1
519.89545	13.9
519.92719	19.6
520.22217	27.3
520.25629	28.2
520.3382	366.1
520.40033	427.3
520.51813	25.4
520.85803	31.2
520.89899	35.1
521.22211	41.0
521.26929	61.7
521.78845	14.5
563.82391	178.9
595.05334	100.0
634.38007	58.5
641.961	68.1
754.30969	43.6
853.63422	16.5
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IMW
PEPMASS=519.404256
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 84.0938; sirius atomic difference: 6C, 12H; buddy atomic difference: 6C, 12H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IMW
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IMW
SCANS=2899
ADDUCT=[M+H]+
EXACTMASS=518.396956184896
FORMULA=N/A
SPLASH=splash10-01ei-3964130000-ff00f2e1f28d7bc2a2dc
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
38.96356	39.2
41.03746	95.1
43.01851	301.6
43.05417	1542.9
43.0828	16.0
43.29995	11.0
45.03203	20.1
55.01787	199.0
55.05434	2655.0
56.01418	71.3
56.05777	49.8
56.29715	66.6
57.05217	16.3
57.06993	1729.6
57.11085	12.2
57.44364	6.2
59.04832	263.7
66.34942	6.1
67.05389	1715.9
68.12938	39.8
69.0339	1100.9
69.06967	2463.8
69.10033	36.5
69.18535	18.5
69.45882	60.6
70.07455	236.0
70.10062	6.0
71.08527	1610.4
71.19997	17.1
72.09134	39.1
73.06342	62.3
79.05376	838.0
79.09145	9.1
81.06972	1843.9
82.07011	58.0
83.04856	154.3
83.08534	3817.7
83.20259	21.8
83.29615	11.4
84.08907	232.0
85.0656	368.8
85.10106	1227.8
85.14135	16.0
86.09811	201.1
86.23907	26.2
87.04263	212.5
87.07752	29.4
91.05246	144.1
91.07217	13.1
91.78729	102.8
93.03183	238.7
93.07076	1441.1
93.11728	7.1
93.18516	34.5
95.04597	106.6
95.08583	2245.5
95.41316	23.4
96.09116	128.2
96.59569	28.3
97.06484	1010.1
97.10112	8296.7
97.17702	17.6
97.258	9.9
97.43693	35.7
97.53813	13.5
97.92991	20.0
98.10498	116.4
99.0799	1512.7
99.1482	11.1
100.08306	154.9
101.05944	348.3
101.09314	90.1
102.89925	53.2
104.10654	1303.2
105.06982	854.0
105.97932	59.5
106.05474	38.0
107.08519	2363.1
107.12853	30.0
107.26156	25.6
107.52463	27.3
108.08952	84.9
109.10072	1562.1
109.21887	31.0
109.24432	32.1
109.2843	21.1
109.68451	23.0
109.77307	37.8
109.80941	24.9
110.10744	15.3
110.74696	36.2
111.04287	210.6
111.08027	945.8
111.11663	838.2
112.1199	37.0
113.05862	357.0
113.09529	615.1
113.12919	92.2
113.71304	28.7
115.0376	378.4
115.07533	223.3
115.10864	127.2
117.0679	469.9
119.08434	1510.9
119.12284	35.0
119.20256	35.2
121.04969	57.7
121.06643	73.0
121.10123	1796.7
121.70668	16.2
122.09791	22.6
123.08008	860.7
123.11649	2084.2
123.20752	23.1
123.44267	22.1
124.08195	115.8
124.11588	37.4
124.23257	52.4
125.02023	67.0
125.0602	325.8
125.09557	11890.1
125.12798	570.2
125.18151	7.8
125.20682	18.6
125.23769	35.6
125.2536	20.0
125.39767	7.0
125.44467	18.9
125.48202	65.2
125.53014	60.2
125.58527	65.3
126.09766	71.2
126.24415	34.0
127.11098	232.5
127.77457	11.1
129.0544	202.0
129.06924	677.3
129.38924	9.2
131.08577	2894.0
131.12807	32.2
131.24327	35.1
131.41464	14.2
131.49838	50.6
132.09467	185.0
133.0619	140.7
133.10057	2536.7
133.41393	30.4
133.49474	33.5
133.81792	88.2
134.06699	44.6
134.10558	44.5
135.08011	1351.0
135.11693	694.4
135.50429	51.9
135.52875	54.6
135.54695	121.5
135.74727	8.0
137.09532	566.2
137.13391	835.8
137.1749	26.3
138.74994	6.2
139.03827	31.9
139.07433	77.1
139.08699	31.3
139.11055	96.1
141.07344	227.5
141.09367	82.8
142.09502	94.1
143.06726	154.1
143.08351	194.7
143.10545	770.0
143.64638	12.0
145.10039	2161.1
145.15109	12.2
145.20557	12.5
145.39597	12.1
147.06456	187.4
147.11534	985.7
147.17773	6.4
147.66898	64.3
149.05896	90.2
149.09555	374.6
149.13148	606.8
149.1795	6.0
150.12837	27.2
151.11124	174.4
151.14766	808.2
151.4258	50.4
151.84384	10.1
152.13324	36.3
153.09111	1766.0
153.1245	194.6
153.14719	34.0
155.06931	16.8
155.10466	201.3
155.74455	17.0
157.10007	181.8
157.14313	6.2
159.08597	15.9
159.11676	1279.2
159.16563	18.1
159.33678	26.5
160.11812	36.6
161.09468	85.6
161.13051	1146.7
161.33595	10.3
161.41103	21.0
161.53033	19.1
162.13429	126.0
163.11168	375.9
163.14709	1672.8
164.1483	65.1
165.09021	92.0
165.13193	88.0
165.16112	88.2
166.16269	18.7
167.10815	199.7
167.73697	76.0
169.09746	255.2
171.10213	14354.4
171.18724	58.8
171.21812	37.9
171.33394	31.3
171.37743	21.0
171.4173	33.9
171.50276	134.5
171.55507	38.1
171.57379	21.1
171.6781	53.3
171.77348	20.4
171.86818	60.9
171.91254	39.0
171.96521	44.1
172.10481	598.2
173.0979	175.2
173.13268	650.4
173.72083	47.4
174.13297	29.0
175.14821	2395.7
175.3381	31.2
175.50378	12.1
175.55907	8.1
175.93274	61.8
176.1122	200.6
176.15648	41.7
177.08781	73.1
177.12697	589.3
177.16316	688.9
177.31165	10.0
177.55525	42.6
177.82411	56.2
178.15361	23.9
179.10498	108.2
179.14529	277.3
179.18048	796.3
179.23216	9.1
179.37239	28.9
181.09781	44.1
181.12465	208.3
181.15756	29.9
181.35663	34.5
183.00438	68.9
183.11317	28.9
184.0724	3335.9
184.19626	24.0
184.47377	19.2
184.66853	43.1
185.08025	48.7
185.12807	188.8
186.13351	35.3
187.10555	38.1
187.14694	1824.9
187.23396	12.1
188.1519	178.8
188.16359	137.0
188.22746	7.9
189.12669	151.4
189.1636	630.9
189.63042	35.2
191.10477	215.9
191.14136	220.4
191.17543	369.2
191.3428	40.5
193.12117	423.1
193.15419	241.0
193.19286	276.8
194.1272	82.4
195.06715	100.4
195.09682	61.7
195.13652	123.0
196.13493	104.4
197.13081	73.0
199.14645	462.1
199.86444	19.1
200.15329	50.0
201.11835	145.4
201.16389	910.8
201.7473	47.4
202.17006	55.5
203.14163	80.3
203.17886	1495.7
203.66789	13.2
204.14661	134.0
204.17944	28.1
205.15695	1225.1
205.19279	934.4
206.16165	57.2
207.13704	354.0
207.17445	744.7
207.21069	608.6
207.27734	11.1
208.09802	34.6
208.13782	96.4
208.17911	87.2
209.1526	353.7
209.19273	19.9
209.61139	18.1
211.07425	21.6
211.14703	285.0
211.20934	124.1
211.24112	6.1
213.08752	75.9
213.16246	227.2
214.09174	123.6
215.14127	87.4
215.1801	1131.7
215.2428	10.3
216.18745	68.0
216.5762	15.0
216.62704	7.2
216.81169	36.2
217.15877	503.3
217.19534	2633.4
217.49838	17.0
217.62155	16.2
217.64578	49.9
217.86157	35.9
218.19666	284.1
218.57616	9.0
219.17365	490.1
219.21046	1496.3
219.28174	25.9
219.3589	6.0
220.03415	22.1
220.1786	38.1
220.23631	11.8
221.0408	12.0
221.15219	326.3
221.18939	215.4
221.22711	560.9
221.27386	13.3
221.35669	20.0
222.16211	99.8
222.19154	55.5
223.05779	113.9
223.16714	678.5
223.20294	114.4
223.49052	15.0
224.17522	41.1
224.20306	40.5
225.16525	443.5
225.21194	156.5
225.37807	8.4
227.17915	1174.3
227.25142	10.1
227.59282	18.7
227.74521	9.4
227.77702	26.1
228.18098	12.3
229.11827	107.0
229.16145	438.7
229.19397	1644.9
230.20251	100.0
231.10063	30.2
231.17383	469.1
231.21083	758.1
231.27512	8.1
232.07968	19.0
232.14093	50.2
232.21744	31.1
232.5249	11.1
233.15172	335.1
233.18759	379.0
233.22614	330.3
233.89505	20.5
234.19469	104.5
234.23022	31.3
235.17043	534.2
235.2074	472.1
236.16827	91.8
237.14363	828.5
237.1826	567.5
237.4827	31.0
237.54829	130.2
237.59666	79.7
237.98135	12.4
238.14401	118.0
238.18594	251.9
239.00117	12.4
239.16113	11734.4
239.35468	71.2
239.37827	22.0
239.42685	40.2
239.48045	26.5
239.59886	44.4
239.61615	38.0
239.68864	40.0
239.70192	19.1
239.99184	47.1
240.04648	37.1
240.16423	558.0
240.66158	19.3
241.11583	90.8
241.1548	201.1
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243.21207	1932.5
243.34398	10.5
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245.15321	85.1
245.18912	648.9
245.22569	279.2
245.63292	24.0
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247.68202	11.8
247.84523	27.0
248.14914	110.1
248.23409	16.3
248.35464	26.8
248.41261	62.4
249.14809	131.1
249.17976	60.6
249.21838	84.0
249.46643	36.3
251.14607	74.1
251.19823	319.3
252.1779	55.0
253.15656	131.0
253.17331	129.0
255.1774	242.6
255.2086	197.6
256.21179	202.0
257.15283	104.0
257.18585	82.1
257.22531	891.1
258.22787	56.7
259.16708	402.4
259.20312	231.1
259.24158	236.5
260.60828	39.0
261.18237	138.3
261.22055	325.0
262.26056	214.4
263.20114	3253.8
263.25159	282.0
263.405	19.4
263.45566	21.9
263.52386	12.5
263.57208	76.4
263.87912	51.8
264.20126	309.0
264.73401	42.5
265.17517	163.4
265.21365	353.7
265.50397	21.3
265.53473	26.4
265.7247	20.8
266.52515	34.5
267.19131	101.3
268.20816	57.0
269.19562	145.4
269.22415	186.4
270.02222	64.1
270.22525	81.6
271.09982	132.3
271.1694	178.9
271.24716	40.6
272.20377	47.2
272.24634	69.6
273.22058	210.0
273.25626	871.9
273.54221	21.2
274.03683	22.4
274.18549	112.9
274.25809	34.2
275.16791	69.1
275.20868	132.2
275.62204	6.0
277.17813	156.1
277.21573	380.6
277.25168	70.0
277.55746	24.7
278.09964	47.7
278.21887	363.4
278.26846	6.2
279.20236	119.0
279.23187	544.1
281.04904	93.6
281.17517	144.8
281.22314	385.3
281.36917	15.1
282.10959	61.3
283.20285	186.2
283.22833	238.3
283.26736	25.3
283.30185	5.0
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285.21906	34.2
285.25491	318.0
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289.18079	47.1
289.25272	109.8
290.22934	61.0
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294.043	19.4
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297.17041	58.0
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301.41138	14.1
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302.34793	7.0
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303.2999	55.0
303.60651	30.6
303.9422	20.7
304.13586	7.6
304.19666	77.3
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313.28894	9511.6
313.4902	26.3
313.57312	29.1
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313.69867	35.7
313.71805	50.0
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313.84198	13.0
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315.08694	14.1
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327.39554	13.5
327.66693	28.0
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327.84454	16.6
329.21185	60.9
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329.284	694.0
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331.29846	3604.6
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335.23245	54.1
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335.2941	111.3
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337.10745	56.3
337.21576	14.5
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339.26755	170.4
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345.27594	332.0
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347.25131	52.0
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347.77139	26.2
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349.3093	72.2
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355.26425	193.9
355.29578	78.2
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357.27679	549.0
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361.30573	87.8
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365.26871	84.0
365.32053	59.1
366.24966	30.7
366.2851	38.3
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367.94998	9.2
369.27756	1845.2
369.44666	17.0
369.57248	17.1
369.69571	23.8
370.08246	15.8
370.27911	234.7
370.4303	48.4
371.22949	53.2
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373.84421	22.0
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374.28165	18.5
375.28619	291.8
375.31738	227.1
376.2749	101.3
376.33646	5.0
377.03839	25.6
377.27145	599.4
377.33951	194.9
377.38959	5.1
378.22061	36.1
378.26193	85.1
381.27927	293.3
381.3316	31.0
382.28204	171.4
383.29141	406.1
383.67322	27.2
384.25729	53.4
384.28336	88.6
385.26535	12.6
385.30765	1023.5
386.11365	25.0
386.31189	50.0
387.25693	100.9
387.28717	857.6
387.37891	10.0
388.29663	24.2
389.26593	207.4
389.34119	1472.3
389.5517	21.0
390.34564	62.1
391.29037	176.4
391.35336	75.5
392.1373	21.1
392.29099	80.7
392.35486	245.7
393.26212	64.2
394.28644	7.6
395.27969	2404.4
395.7959	23.1
395.88486	30.6
396.10651	15.6
396.28488	195.6
396.41782	13.0
396.5217	10.0
397.31635	56.5
399.29276	50.8
399.32758	295.1
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402.30042	114.4
403.09384	74.5
403.31842	592.0
403.35092	273.3
405.30075	1429.0
405.37234	422.1
405.45596	6.0
405.58987	13.6
405.63416	12.5
405.82016	47.0
406.30679	383.1
406.36978	79.7
407.28912	61.1
409.29819	22.1
413.34146	33.5
415.16971	29.2
415.31238	39.3
415.36874	18.0
417.29517	127.4
417.37201	64.4
418.42139	60.0
419.12939	46.1
419.31262	101.1
419.3736	173.2
419.40424	86.2
419.46957	24.6
419.59592	28.9
420.31094	98.8
421.32767	125.0
423.37262	44.9
428.69858	49.9
429.33167	78.2
430.35641	83.1
431.33133	28.1
432.3085	80.4
434.29843	6.4
435.33432	40.3
437.33878	14.0
437.37515	43.0
438.37894	67.1
438.79449	71.1
439.35284	383.6
440.23865	68.1
440.3627	34.9
441.37106	173.1
442.04211	13.1
442.3858	18.0
443.24753	20.3
445.36212	97.3
447.36395	513.3
447.98422	15.2
449.37021	32.0
452.58813	12.3
454.98474	75.8
455.38803	385.9
457.37283	149.5
457.42654	35.4
457.69318	6.1
458.155	44.0
459.22821	32.0
459.38663	358.9
460.08536	37.1
460.23764	140.0
460.38937	22.9
462.34735	15.1
465.08072	62.0
465.37363	2205.0
465.45593	16.0
465.97293	59.9
466.02643	58.2
466.16882	41.3
466.37299	426.0
466.73914	20.2
467.19559	38.8
467.38284	131.9
469.36356	117.5
469.40378	71.3
470.40717	30.4
473.13986	40.0
473.40027	322.2
483.25369	104.0
483.33078	52.5
483.38394	3348.8
483.54117	23.3
483.71054	46.7
484.15631	25.4
484.38776	442.3
485.37308	102.3
487.37802	22.1
487.42163	23.2
487.91684	58.1
487.95859	7.2
488.35416	24.4
501.2457	62.7
501.30795	45.1
501.39386	5591.4
501.62726	11.0
501.7207	14.2
501.99896	8.4
502.09323	21.4
502.33041	55.1
502.39624	717.2
502.48676	34.3
502.53146	61.2
502.57791	28.1
503.4057	277.0
504.31015	46.0
518.15637	11.0
518.3775	134.7
518.77399	27.7
518.90948	65.0
519.18597	9.1
519.22833	152.8
519.29901	204.5
519.40149	20687.9
519.5744	58.0
519.63092	20.3
519.65375	62.7
519.69342	63.0
519.76636	11.1
519.80304	32.3
519.8678	26.0
519.90186	82.6
519.96704	66.6
520.02374	49.3
520.04962	52.1
520.09937	97.6
520.14758	62.2
520.284	102.1
520.34698	651.4
520.40411	2796.2
520.65289	27.2
520.78778	40.3
520.83289	20.2
521.00208	16.0
521.05029	27.4
521.30353	27.4
521.45435	27.4
521.52612	30.7
521.58881	76.4
522.14575	32.1
536.84009	27.4
548.27606	94.8
592.81256	18.6
610.49805	29.4
616.82898	118.7
636.7384	8.1
659.04706	21.0
668.56659	8.2
679.55286	15.2
692.23291	27.0
726.50183	11.8
751.3891	16.6
776.34033	6.2
784.52893	9.3
799.552	35.1
806.19336	21.2
855.63861	91.7
899.78082	19.0
968.36212	111.7
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IMX
PEPMASS=519.403816
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 84.0933; sirius atomic difference: 6C, 12H; buddy atomic difference: 6C, 12H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IMX
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IMX
SCANS=2900
ADDUCT=[M+H]+
EXACTMASS=518.396516223145
FORMULA=N/A
SPLASH=splash10-02os-4964120000-dd2c573afc0c1517d9d0
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
27.45605	37.2
41.03973	109.0
43.01822	263.4
43.03798	8.0
43.05477	236.0
43.20622	12.1
44.04927	236.0
44.05854	239.4
45.03324	22.0
46.0662	276.5
46.08091	20.1
55.01697	258.5
55.03216	37.2
55.05436	1590.7
55.14308	44.2
57.07002	376.7
57.56292	48.4
67.05453	871.2
67.45878	27.4
68.05711	127.0
69.03415	719.3
69.07005	635.1
69.10243	6.1
69.33115	62.3
71.08547	788.5
71.11588	7.6
71.28168	16.1
71.31389	46.3
71.47118	26.3
71.81998	38.2
73.04759	214.8
74.09521	36.0
77.04205	19.3
79.0528	176.2
79.35551	26.7
81.06924	838.6
81.09724	13.1
81.87153	20.3
82.07425	188.9
83.04735	311.4
83.08523	2519.8
83.16671	24.0
83.39201	70.0
85.06547	385.6
85.10086	911.0
85.86166	15.1
87.07834	144.8
89.05862	70.7
89.11783	124.3
91.05415	169.0
91.2376	16.2
93.06949	715.8
93.11215	14.0
95.0848	753.8
95.63509	18.5
97.06549	1056.3
97.10098	5404.6
97.17058	14.3
97.39042	16.9
98.10493	402.1
98.13477	18.2
98.14657	7.0
98.19534	48.0
99.04356	234.7
99.08073	699.9
100.11009	131.2
101.05968	306.4
104.10544	498.1
104.15106	19.0
105.0696	363.1
105.15463	45.2
105.42548	34.1
106.07332	150.9
107.08529	1400.7
107.41277	15.1
107.45217	12.4
108.70731	62.2
109.0599	173.0
109.10111	1618.8
109.14983	11.0
110.07096	15.2
110.10253	34.1
111.04314	188.4
111.0806	215.4
111.11628	222.1
113.05468	90.2
113.09653	96.5
115.05489	43.0
117.06701	7.1
117.75582	17.6
119.08524	494.2
121.10157	1013.8
121.28046	43.0
121.43683	38.6
123.07922	146.2
123.11713	805.9
123.16463	14.0
123.30441	6.4
123.37325	30.9
124.99432	49.0
125.09587	5762.9
125.34779	52.5
125.43016	35.4
125.66608	21.1
126.09789	297.9
127.11346	144.7
129.05467	249.0
129.0887	18.3
131.03047	29.6
131.08536	691.7
133.06122	27.8
133.09982	1757.6
133.14645	12.2
133.19051	52.1
133.63594	32.0
134.62727	10.2
135.08015	725.0
135.11569	498.4
135.1604	11.1
135.77373	50.2
136.07149	84.3
137.09651	237.6
137.13231	525.3
137.16673	15.9
139.07138	43.5
139.1115	309.0
141.12825	281.3
143.08617	225.0
143.10608	667.0
143.15414	14.1
143.46677	17.0
143.80658	27.8
145.10063	1015.1
146.04567	142.6
146.0826	10.1
147.0769	177.0
147.11519	716.0
148.22957	37.8
149.0968	491.9
149.13208	224.5
149.82812	137.9
150.13257	89.6
151.07597	79.0
151.11107	226.4
151.14909	554.2
151.58038	26.0
153.00107	146.1
153.08926	1663.9
153.12923	126.7
154.09155	73.7
154.82104	24.1
155.06682	153.7
155.14192	146.3
156.0919	45.0
157.09932	346.0
157.144	7.3
159.07941	26.3
159.11385	808.3
159.16426	9.7
161.09631	301.7
161.1333	641.1
161.19899	8.2
161.26083	20.6
161.55682	29.0
162.13338	162.8
163.11208	200.2
163.14719	499.4
163.18947	15.8
163.39639	40.5
164.14749	278.8
165.13086	44.3
165.1579	17.5
165.26425	32.0
165.32544	9.2
167.06805	110.1
167.10324	66.3
167.4127	23.5
167.84032	63.0
169.09512	26.0
169.1228	141.5
171.05359	55.1
171.10124	7910.0
171.25905	45.0
171.27728	24.1
171.3	19.0
171.34119	20.6
171.46844	16.3
171.49606	83.3
171.60965	22.2
171.66371	34.0
171.71216	9.8
172.10538	111.1
172.23624	43.2
172.43568	22.2
173.09343	15.4
173.13286	727.8
173.17441	25.8
174.13454	99.6
175.11044	673.0
175.14827	749.2
176.14822	165.9
177.08745	65.0
177.12814	532.3
177.1647	340.8
178.12712	168.7
179.10614	416.8
179.13876	246.7
179.17998	489.4
181.0994	128.1
181.11916	129.3
181.18361	43.1
181.29564	17.2
183.11591	182.4
184.07111	347.0
185.09482	110.2
185.13005	267.2
186.91539	119.0
186.96281	5.0
187.14659	639.4
188.15269	58.7
189.12889	164.1
189.1617	311.0
189.19957	22.1
189.75484	43.0
191.17722	556.4
192.1472	19.4
193.12376	153.9
193.19218	359.5
195.11913	33.0
195.13808	39.4
197.12335	41.0
197.55553	42.2
199.10899	32.2
199.14142	124.6
201.16203	291.8
201.22359	5.0
201.85062	13.2
202.16888	158.2
203.17863	1070.2
203.35826	20.5
204.17604	32.8
205.15639	310.9
205.19382	361.6
205.61299	11.1
205.66286	36.0
207.13519	255.4
207.17386	1089.5
207.20531	218.2
209.15358	35.0
210.16064	40.0
211.20049	55.0
211.30154	7.1
213.13571	23.2
213.16588	27.0
215.14073	224.0
215.17833	1231.4
215.49252	24.0
216.14134	22.6
216.17844	216.9
217.15604	239.5
217.19389	1911.0
217.39574	14.0
217.63167	42.3
217.6588	16.2
217.69836	36.0
219.10727	38.2
219.17476	256.3
219.21292	659.6
219.26987	15.2
219.45674	45.1
219.75047	13.4
220.17336	20.5
221.15344	199.4
221.1859	22.5
221.2267	247.6
222.14891	40.6
223.16907	1028.1
223.20029	333.9
223.25273	17.9
223.72284	17.3
224.16461	49.4
225.16138	161.0
227.14311	117.7
227.17613	216.3
227.42514	20.0
227.4436	14.2
229.19461	1004.8
229.26503	8.2
229.47446	39.3
231.16823	196.5
231.20552	472.3
232.21358	72.1
233.18422	219.9
233.22505	111.0
233.51749	15.1
234.15128	70.2
235.12111	52.0
235.17845	14.1
235.20625	206.7
235.23914	151.0
236.1459	20.5
236.20973	108.1
236.2446	200.0
236.75432	46.1
237.14464	186.1
237.18364	532.0
237.21979	222.3
237.28435	7.0
238.0349	25.0
239.11906	70.3
239.15981	3372.0
239.55885	20.3
239.64197	9.4
240.16153	189.3
240.6228	47.7
241.15178	57.4
241.19034	88.4
242.07623	14.2
243.18619	54.3
243.21185	1320.3
243.30022	8.0
243.72897	18.4
243.75116	8.0
243.95164	10.1
244.21384	88.6
244.70799	63.9
245.01758	31.4
245.19257	622.9
245.22792	169.5
245.73547	25.1
245.92175	18.5
246.19402	61.5
246.22861	159.1
247.2029	437.3
247.24181	370.7
247.30341	8.0
249.18965	253.4
249.22218	125.8
250.1911	80.0
251.17859	61.4
251.19853	318.2
253.19002	52.2
253.62691	40.1
254.16078	202.3
254.23077	9.3
255.20892	182.7
255.24173	17.0
256.09198	30.1
256.21201	159.7
256.26224	16.0
257.18384	55.0
257.22568	356.3
257.50732	7.2
257.58224	26.6
258.22375	102.8
259.16953	199.2
259.20279	185.7
259.26254	9.2
259.67676	10.1
261.18149	122.0
261.258	55.1
261.95132	29.0
263.20001	2662.1
263.34424	34.9
263.73907	25.3
264.09476	14.1
264.15128	21.1
264.20343	150.0
265.21671	238.7
265.74756	42.1
266.12192	17.7
266.21848	47.3
266.30759	14.3
267.20392	118.7
269.14218	34.2
269.18649	40.0
270.19641	141.0
271.10275	78.2
271.16754	120.5
271.24207	473.1
271.30643	8.6
272.24033	59.1
273.18304	226.0
273.25797	597.5
273.31781	8.0
273.34097	6.2
273.93362	28.3
274.21542	54.8
274.25586	23.9
275.19824	168.9
275.54077	58.6
277.17853	135.2
277.21402	63.1
278.21915	89.5
279.15533	45.1
279.20886	167.4
279.23111	276.4
279.89349	28.4
280.1084	47.1
281.20273	183.5
282.05054	25.8
282.37778	15.2
282.84537	43.2
283.20969	102.6
283.24902	21.0
283.48648	28.9
284.04401	30.2
285.18185	285.0
285.22086	242.3
285.26205	143.4
287.23444	278.6
287.27176	128.3
289.20102	120.5
289.2876	281.5
291.19263	111.5
291.23782	220.9
291.28299	98.1
292.72287	18.8
293.2189	22.7
293.2402	103.6
295.24268	5.0
296.22342	17.3
297.17612	62.4
299.22437	148.4
299.26776	56.7
303.22687	539.0
303.26852	158.3
303.3017	168.3
303.3764	6.2
305.24643	352.8
305.74365	23.0
307.1568	38.4
307.26538	48.7
309.25793	186.0
311.20108	127.0
311.27109	268.3
311.45667	18.8
311.5842	9.0
313.28915	4187.6
313.67535	58.5
313.77448	17.1
314.22308	140.2
314.2912	487.8
314.38324	9.0
315.19156	36.0
315.22952	72.9
315.2666	142.2
316.26816	252.5
317.24423	351.6
317.30157	5.0
321.23386	124.0
321.26761	120.7
321.49518	17.2
322.23511	113.3
322.98019	59.8
323.27603	217.0
325.22263	38.0
325.24786	23.0
326.21442	53.4
326.2345	16.1
326.28961	42.6
327.26425	34.8
327.30618	168.0
329.21155	92.6
329.24387	110.2
329.28384	242.8
330.29309	137.4
330.33041	16.7
331.29849	1362.0
331.4166	14.4
331.60623	10.5
331.7247	42.0
331.76477	11.2
332.30209	109.6
332.43372	79.2
333.2814	404.0
333.5408	5.0
334.26007	57.1
335.22733	39.8
335.27301	112.5
337.28934	183.3
339.26996	87.8
340.76312	31.9
341.24319	176.2
341.27893	62.1
343.25839	41.9
343.29019	73.0
345.27948	96.4
347.29007	340.9
348.15894	32.1
348.18527	22.0
348.35791	103.7
349.28711	86.0
351.16095	91.8
351.26099	20.6
352.25323	121.8
353.28549	62.0
353.3194	149.1
354.23926	40.1
355.2952	81.7
356.30399	21.1
357.23953	51.5
357.27487	290.7
357.3085	157.1
357.36627	8.2
358.27203	18.4
359.25626	507.4
359.29788	256.5
360.04962	75.4
360.29611	55.5
361.30869	138.5
363.26392	33.9
365.28302	91.5
367.26187	76.9
367.29898	384.0
368.25757	24.2
368.30484	107.5
369.20297	65.0
369.27737	1205.2
369.35284	6.1
369.71381	8.1
370.04153	15.1
370.28464	106.2
370.8782	25.0
371.29309	258.1
371.32455	440.5
372.29535	173.6
373.3187	23.4
375.28546	56.3
375.32513	152.9
376.25699	81.2
377.26135	330.7
377.34378	71.8
377.39011	17.8
377.54477	27.3
378.34018	68.1
379.15308	212.5
380.30368	235.1
380.3609	19.0
381.21933	56.8
381.28375	184.0
381.30783	119.8
383.29169	424.8
383.37164	26.9
384.3056	23.8
385.27356	101.0
385.31393	434.2
385.54614	46.1
387.28534	311.1
387.31577	182.2
387.3576	107.2
387.91888	21.1
389.27042	39.7
389.33923	270.0
390.349	139.8
391.28735	94.9
391.35309	84.1
393.29443	57.5
393.92197	27.1
395.27899	1486.5
395.36118	54.0
395.95334	31.4
396.28098	264.8
396.39008	44.4
396.73425	29.9
397.32504	33.0
399.32767	176.0
401.29333	65.2
403.27423	31.1
403.31631	31.3
403.35605	101.4
403.75589	8.0
405.2984	547.0
405.3718	330.1
406.05853	14.7
406.30389	81.5
409.30557	33.8
410.1976	107.9
412.32654	49.2
413.30322	460.0
414.30106	64.1
415.04141	31.4
415.32129	154.7
417.30191	117.0
418.28418	21.1
419.24875	70.2
419.31497	313.3
419.38791	116.0
420.32748	63.7
421.33728	44.1
424.3645	136.7
426.05896	125.6
426.10971	10.4
429.35706	96.0
429.40521	7.0
431.31308	21.8
431.3876	11.4
435.33389	95.2
436.28485	29.2
438.37668	176.8
441.36905	176.5
445.83725	61.0
447.36264	643.3
447.43939	12.1
448.36359	117.6
455.38727	359.4
456.3623	53.8
456.39081	130.0
457.39529	25.4
459.37885	279.4
459.42084	18.0
460.3876	108.7
460.61386	8.0
465.37061	1104.1
466.37091	352.0
466.68625	20.8
467.32544	21.1
470.93481	37.6
473.40656	19.6
475.3924	118.6
483.30841	102.1
483.38165	1412.7
483.45694	54.6
483.6434	11.1
484.38504	608.2
484.77597	14.2
485.02896	40.2
485.38394	139.8
487.28317	52.2
487.37888	40.0
488.13037	158.5
490.35837	33.0
501.39386	3026.2
501.61908	25.0
501.65039	23.9
501.72128	27.2
501.79044	21.2
501.86688	52.2
502.00281	24.3
502.21896	6.0
502.39514	738.1
503.07867	22.5
503.27161	42.2
503.49008	45.3
504.42542	28.2
510.31561	176.1
519.11707	85.0
519.20117	85.2
519.23596	119.7
519.2981	186.8
519.40106	5846.6
519.51813	12.3
519.70795	15.2
519.77338	5.2
519.85846	27.0
519.92731	46.6
520.09717	42.3
520.20032	43.1
520.33679	233.5
520.40045	1095.8
520.55554	54.9
520.75629	15.6
520.80603	26.3
521.39893	16.2
528.31445	42.7
571.22766	16.2
584.78027	16.6
648.54987	11.3
663.21851	21.0
722.0166	37.1
818.50867	37.8
831.06024	76.1
856.49139	7.3
873.97424	14.6
877.10065	20.4
877.25775	28.0
914.09955	32.8
940.67688	12.1
1011.55579	13.4
1055.35693	48.0
1073.02026	43.3
1115.65881	35.4
1132.94604	36.8
1198.91174	80.1
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IMY
PEPMASS=519.403912
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 84.0934; sirius atomic difference: 6C, 12H; buddy atomic difference: 6C, 12H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IMY
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IMY
SCANS=2901
ADDUCT=[M+H]+
EXACTMASS=518.396612353516
FORMULA=N/A
SPLASH=splash10-014i-3768690000-3e047f4d5bf742ee57d1
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
43.05504	228.9
46.06485	26.3
55.05445	256.7
55.07931	14.0
57.07064	244.5
57.10903	10.4
60.07931	131.3
67.05267	125.7
67.42133	36.8
69.07049	472.8
69.09869	22.8
80.05137	71.1
81.07056	410.1
83.08529	122.5
83.49477	46.9
85.10287	141.8
91.05362	303.8
91.099	9.1
93.07182	178.1
93.09287	22.2
95.08476	324.0
97.10014	116.1
98.10407	163.1
99.08073	305.7
104.10509	281.9
105.06983	186.5
105.09108	32.4
107.0876	195.8
109.10069	179.1
109.12179	22.1
109.14722	6.0
111.04147	66.1
111.07394	8.0
115.03864	79.1
115.07547	67.7
121.06174	134.9
121.09914	113.8
121.1132	40.8
123.11265	49.3
125.05922	145.4
125.09531	32.1
125.12778	70.6
127.11104	24.3
127.59151	73.2
128.95959	19.2
129.24014	10.0
129.68092	18.4
135.08049	72.2
135.1171	146.3
137.09538	102.6
137.12794	115.1
139.11026	325.7
139.64154	119.0
141.08733	69.7
142.13197	132.5
142.16328	13.3
145.09731	54.2
147.07611	249.6
147.12347	14.0
147.84557	43.3
148.06218	200.2
149.09688	111.5
149.13609	41.5
151.06926	17.4
151.14987	120.1
157.09875	104.9
161.05878	66.0
161.09499	193.8
161.13159	143.2
163.10703	25.7
163.14497	227.5
164.10068	26.1
165.12244	36.6
165.16068	76.1
169.10112	99.5
169.11768	108.7
171.1026	247.8
173.12912	243.8
173.17682	9.0
175.14563	10.0
177.15948	109.4
177.21568	7.0
178.16386	8.3
179.14516	90.3
181.1143	232.0
181.16339	268.1
181.22182	8.0
184.07234	1385.6
184.24921	8.0
184.42862	9.0
185.11069	71.6
187.1463	202.6
188.14928	73.4
189.1647	131.2
191.13808	34.4
193.15892	154.0
201.1217	47.5
205.11646	129.4
205.15332	85.2
206.05321	9.2
206.16029	92.3
207.21117	89.4
213.15979	69.4
217.64354	15.8
218.0992	14.2
219.1299	29.4
219.1693	158.4
219.20465	102.5
219.24763	5.1
219.38075	23.9
219.43216	28.0
221.14516	70.2
223.17125	259.1
225.1629	95.9
227.12654	462.5
227.83546	40.1
228.133	170.7
231.60451	6.0
233.22139	48.9
235.16905	35.1
235.61728	15.2
237.14885	227.5
237.17986	62.2
239.1244	111.5
240.24371	236.7
240.27443	43.2
240.3147	11.4
241.17993	23.4
243.18037	34.0
243.20935	116.0
245.14009	444.0
245.18643	140.0
245.2267	139.4
245.27698	5.1
246.14288	364.7
247.11891	9.1
247.16359	79.2
247.19885	15.2
247.23723	73.6
249.18439	255.5
249.21852	231.9
251.17601	49.4
253.47937	29.5
257.15253	46.5
257.22739	150.1
259.16803	97.3
259.22192	7.2
260.00629	77.4
260.09448	34.7
261.17719	67.6
263.17786	149.7
263.19299	109.0
263.23657	86.1
263.26669	23.5
265.21048	33.2
271.23276	28.6
273.24466	11.3
274.04428	21.2
275.16666	120.3
277.2168	16.4
280.22818	71.2
281.16397	136.3
281.22552	138.5
282.0527	88.0
283.20056	150.3
283.25113	10.0
285.18234	89.1
289.21982	73.6
291.22812	120.5
301.20184	65.1
305.24808	195.8
306.12543	54.1
313.24698	148.2
313.28372	155.2
314.27371	183.3
314.93481	119.1
315.56912	31.1
319.22583	66.0
321.23239	156.9
323.27081	27.3
325.24933	136.3
327.22958	67.1
327.30066	38.1
329.24802	144.0
329.28259	153.0
331.25598	400.1
333.2774	137.3
335.23785	94.3
335.26584	78.0
335.29758	119.6
335.45279	27.2
337.24951	32.0
339.26514	79.2
341.01706	133.8
341.09433	6.6
341.24228	149.9
341.28799	57.1
345.2847	116.4
345.73245	13.2
347.28983	226.6
348.16254	56.2
348.63995	94.7
351.27197	198.7
353.23816	60.3
353.28537	61.8
355.26343	139.0
356.29321	16.4
356.92917	70.8
357.27432	150.1
357.33768	5.1
359.28616	20.2
361.27151	113.3
361.34778	18.5
363.26074	65.1
363.32513	106.0
363.71613	14.0
364.29117	81.6
364.672	40.6
365.27829	84.8
367.28375	160.4
367.82224	29.5
368.25964	152.2
368.29376	68.1
369.27814	529.7
370.4458	66.6
371.25592	149.3
371.28683	108.7
372.25476	89.0
373.27005	149.1
373.33591	18.2
375.11975	15.7
375.24878	200.9
375.28986	207.7
377.00482	122.1
377.06445	6.2
377.2699	73.7
377.29745	14.0
379.28796	75.2
381.29422	33.1
385.18048	9.0
385.30997	287.8
385.39209	9.0
386.34845	6.0
386.65952	19.4
386.9794	57.8
387.28851	103.6
387.30624	64.0
387.36667	22.4
388.25787	14.0
388.28619	24.4
389.26807	188.2
389.29492	206.6
389.34756	148.0
389.38925	23.1
391.28668	106.3
391.35498	148.1
393.33719	32.4
395.27698	50.1
396.27512	94.2
396.29663	79.6
399.31308	42.7
400.26569	39.7
401.30292	37.5
403.28476	289.0
403.35867	133.3
405.15192	82.8
405.29852	486.0
405.36807	51.4
405.74304	26.9
406.28522	46.4
411.3989	49.3
412.20572	141.7
414.08392	18.5
415.03268	106.0
417.29413	134.3
418.25412	27.6
418.31058	61.0
419.31436	207.0
419.38452	50.0
419.88354	36.2
425.3389	99.0
425.43896	10.5
431.3046	16.3
432.29626	28.0
433.26727	134.6
437.37076	23.5
439.34387	22.0
441.3613	175.6
442.36044	90.2
444.34845	27.5
445.31607	90.8
446.04581	28.2
447.36172	111.0
448.35529	37.0
455.3851	233.5
455.85303	9.1
456.16492	23.0
456.39102	94.6
457.12555	63.0
457.34662	29.1
457.39963	22.9
458.40594	114.1
459.25137	186.8
460.25006	184.6
464.15433	14.0
465.36978	1152.0
466.17209	47.2
466.32617	96.8
466.3732	103.9
470.24283	42.1
470.27933	87.6
473.15942	94.0
473.40533	32.7
473.96802	30.0
475.31946	89.6
476.3786	64.4
479.12738	38.2
483.24207	57.1
483.27243	42.1
483.37711	802.0
484.31589	23.3
484.36609	403.3
485.36557	25.5
487.15622	57.0
487.37109	29.1
488.39273	24.6
490.38971	41.4
491.41269	133.6
501.34628	177.7
501.39105	2394.9
501.47803	26.2
501.61539	6.2
501.70087	16.1
501.77875	13.0
502.31381	53.1
502.3941	398.6
502.49179	24.4
502.51901	20.0
502.76859	62.3
505.17432	35.4
519.16632	51.4
519.26483	145.3
519.40082	4446.9
519.50958	25.0
519.60175	19.1
519.66516	32.0
519.79803	8.1
519.84753	19.3
519.92682	21.1
519.99054	68.4
520.07422	66.8
520.12512	23.6
520.20355	108.4
520.33173	735.0
520.40051	364.9
521.20471	25.2
521.28955	7.2
521.64117	51.1
522.30042	52.0
543.26917	90.2
561.17023	32.5
726.66528	14.4
837.55847	68.4
956.50153	125.0
956.60156	6.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IMZ
PEPMASS=519.404256
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 84.0938; sirius atomic difference: 6C, 12H; buddy atomic difference: 6C, 12H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IMZ
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IMZ
SCANS=2902
ADDUCT=[M+H]+
EXACTMASS=518.396956184896
FORMULA=N/A
SPLASH=splash10-0gc0-3966550000-eb72702707da8042eb41
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
38.96321	910.6
39.08739	40.0
43.019	212.1
43.04021	9.0
43.0535	28.6
45.03224	57.1
55.05368	540.5
57.06938	1217.1
57.13792	78.0
58.07387	124.5
59.05011	427.4
67.05428	653.9
67.18217	36.0
69.07097	248.2
71.04951	467.7
71.08616	667.9
77.03727	154.2
79.05376	322.8
81.06973	1330.0
81.17134	10.0
81.20267	23.0
83.05013	393.9
83.08513	581.7
83.29382	44.6
83.49686	28.2
85.06535	556.6
85.10017	233.3
85.12508	11.4
86.09652	335.7
87.0442	585.8
87.0771	27.2
89.05882	82.6
91.05467	73.4
93.07171	108.0
95.05016	15.0
95.08532	1041.9
97.06503	283.3
97.10213	876.3
97.13081	14.3
99.04472	253.3
99.08067	380.6
99.54352	96.0
100.0819	44.6
101.05975	276.8
101.15693	11.6
104.10731	560.9
105.06763	598.0
105.1079	20.1
107.0857	496.3
109.10045	1951.2
109.3243	15.0
109.35885	28.5
109.41597	44.9
109.47809	15.7
110.10337	122.7
111.04269	976.3
111.07629	98.2
111.11598	479.1
111.1581	12.4
111.2159	34.4
111.39201	46.2
112.04681	30.9
113.05814	242.2
113.09425	30.3
115.03793	707.8
117.06733	167.5
118.07275	79.6
119.08524	415.0
121.0642	241.6
121.10133	303.0
123.07963	291.7
123.11657	760.9
123.1685	9.0
124.9969	13.0
125.06027	200.1
125.09621	102.4
125.13224	141.6
127.03548	32.2
127.11109	1071.7
127.16393	15.3
127.33279	8.1
128.11469	239.1
128.16208	13.1
129.0556	308.2
131.08688	148.2
132.08609	104.3
133.10121	469.4
134.06297	29.3
134.4377	43.1
135.04428	36.9
135.0813	107.5
135.11673	411.9
137.05539	72.2
137.09244	57.3
137.1321	586.8
139.07567	168.1
139.11168	730.5
139.16315	15.6
140.0764	90.3
140.50858	36.1
141.12831	66.2
143.06763	43.1
143.08516	138.3
143.10597	306.3
145.0993	433.2
147.07922	83.2
147.11723	477.6
147.16493	16.9
147.32288	75.4
149.09404	95.7
149.13226	628.0
149.20924	17.1
151.07413	85.6
151.10843	125.9
151.14558	411.5
151.88457	22.7
153.09067	266.7
153.12643	249.2
153.17302	8.0
153.31509	23.4
155.10617	122.8
156.0999	115.5
157.08267	157.5
157.41554	48.8
157.50159	48.9
159.07387	35.8
159.11531	694.5
161.05899	82.5
161.09575	243.3
161.13226	580.6
161.18578	59.0
161.56876	59.4
162.10031	14.1
162.49529	25.6
163.1452	436.4
163.21878	6.2
165.09041	58.0
165.12665	150.2
165.16252	106.4
166.06181	85.4
166.09355	228.4
166.54295	48.0
167.10727	180.0
167.14525	175.3
167.17548	15.6
167.38559	21.4
167.69884	22.4
169.08852	135.1
169.12206	225.5
171.07944	181.5
171.097	327.0
171.13696	118.0
173.13472	157.2
175.0742	212.0
175.14581	601.8
177.09235	33.4
177.11891	24.7
177.16273	581.9
177.23102	30.1
178.87662	53.0
179.14088	466.7
179.17834	148.7
179.44556	9.1
180.14908	50.7
181.09671	67.8
181.11938	92.2
181.15933	44.2
183.11208	26.2
184.07274	6087.3
184.14009	43.0
184.22221	15.2
184.31389	11.3
184.40001	41.3
184.49525	33.9
184.71948	15.0
185.13126	523.1
185.59042	26.2
186.13986	57.8
186.98724	38.2
187.1106	74.1
187.14598	549.3
187.19626	21.1
187.983	17.2
189.12325	64.5
189.16193	107.2
191.10455	116.5
191.17784	235.7
191.22369	8.2
193.0753	76.0
193.15733	176.3
193.19583	72.0
193.41318	18.8
195.1046	19.0
195.13731	104.8
195.17285	83.0
195.21149	9.1
197.00812	140.3
197.13005	54.2
198.03651	182.5
199.14752	204.0
199.42712	30.0
201.12669	171.0
201.16054	303.8
203.13719	65.2
203.17693	27.8
205.15723	544.2
207.14175	8.0
207.17583	200.9
207.2225	9.4
207.63254	28.0
208.13887	65.0
209.14871	417.6
209.1888	142.1
209.43536	19.1
211.13037	53.4
211.15128	29.0
213.16202	330.0
214.11977	49.2
215.13602	17.3
215.17789	893.6
215.27313	6.0
216.06534	55.5
217.12741	81.6
217.15498	115.1
217.19324	362.4
219.13423	58.8
219.17679	51.1
219.20985	131.2
220.18079	105.5
220.2103	170.0
221.11168	67.2
221.1506	437.5
223.1667	434.1
223.66457	38.6
224.16556	74.4
225.16667	102.6
227.12885	85.0
227.18019	306.8
227.483	10.1
228.1286	22.3
229.15393	72.0
229.66599	25.8
230.19748	19.3
230.46138	10.0
231.1349	51.5
231.16931	416.5
231.20856	260.5
232.17784	67.8
233.15565	209.3
233.18817	131.0
233.2251	167.0
233.33952	6.8
235.16687	136.2
235.23723	107.0
236.08232	19.7
236.20898	91.0
237.14835	472.0
237.18283	164.1
237.85823	71.4
239.12109	305.0
239.16243	156.7
239.44978	195.5
241.1931	181.1
243.17398	146.1
243.20424	85.4
244.90642	31.6
244.94662	34.0
245.14369	62.5
245.18623	381.9
245.22499	642.1
245.80186	21.2
246.11819	42.0
247.13945	63.0
247.17166	466.3
247.20609	86.5
249.18472	114.4
249.2197	175.9
249.2542	36.1
251.10573	193.0
251.13664	66.4
251.17763	259.3
251.23463	47.1
253.15947	124.5
253.19368	219.1
253.21265	105.9
254.08133	27.0
255.20956	344.9
255.67474	19.1
256.71387	10.7
257.14682	116.1
257.19006	245.0
257.23129	69.8
258.10925	173.2
258.84286	18.4
259.16818	39.8
259.20837	183.8
259.24136	235.2
260.21133	124.3
261.07095	45.1
261.18433	276.4
261.22031	412.3
261.25616	110.6
262.18396	176.2
263.12354	48.0
263.19977	321.6
263.23523	844.2
263.27585	163.3
263.93665	27.6
265.21399	183.0
265.24918	109.2
266.15982	29.0
267.14972	44.3
267.17361	75.3
267.20926	81.6
268.21149	97.4
268.24786	6.0
269.18475	154.4
269.22491	181.3
271.16406	54.8
271.20685	115.4
271.24023	151.4
273.14752	201.5
273.17648	75.2
273.22083	245.1
273.62848	45.1
274.18097	16.0
275.16122	65.4
275.19424	178.4
275.22668	44.7
275.27213	19.2
275.77872	23.1
277.04099	54.9
277.14795	109.0
277.17834	115.3
277.21008	236.6
277.2587	8.0
277.28787	76.0
277.51962	28.3
277.66998	26.8
278.08823	40.1
279.16083	35.2
279.2312	769.8
279.47498	14.4
281.05386	120.0
281.20889	57.0
281.74377	37.9
282.10901	28.1
282.22162	26.0
282.25504	24.0
283.16312	39.2
283.19556	14.2
283.23886	61.3
283.99603	53.4
285.18344	281.1
285.21924	111.0
285.25293	290.8
286.22336	196.4
287.20416	85.9
287.23761	95.3
289.17361	107.3
289.20923	238.3
289.25351	244.5
290.18585	46.7
290.25641	32.0
291.19278	83.5
291.23248	647.4
291.50659	42.4
291.59128	62.1
293.17331	32.5
293.22656	25.0
294.17316	116.2
295.11624	195.4
295.22705	149.7
297.17935	127.4
297.224	199.1
299.14014	66.1
299.19501	74.4
299.27264	50.5
300.20169	32.3
300.23709	110.4
301.04324	24.9
301.17752	95.0
301.20792	34.8
301.2515	83.8
301.91458	10.9
303.23068	322.9
303.30075	86.2
305.19302	44.3
305.24377	208.7
306.09644	65.0
307.05838	28.0
307.13181	97.5
307.23846	218.0
309.21982	290.2
309.26978	74.2
310.30893	17.7
311.23758	34.4
311.27985	16.4
312.19745	85.6
313.21927	45.5
313.25177	80.1
313.28928	138.8
313.60745	28.3
314.27429	325.1
314.38959	35.7
314.51941	18.8
315.19189	18.2
315.2692	49.7
316.27493	22.0
317.00958	28.8
317.24387	186.6
319.19058	77.6
319.25613	121.0
319.62634	64.1
321.2121	21.0
321.27792	450.0
323.2706	145.0
324.27686	158.0
325.20404	29.1
325.25372	239.4
326.25851	83.0
326.95319	69.5
327.22653	63.2
327.26706	231.5
327.29709	102.0
328.3056	29.8
329.25168	286.8
329.27881	367.0
331.19315	20.0
331.2644	393.5
331.29211	194.9
332.27054	135.7
333.19809	59.7
333.24319	145.3
333.28137	156.0
333.35736	68.2
333.86493	23.0
334.15646	49.1
335.23511	103.0
335.29236	303.3
336.29712	175.2
337.27173	93.0
337.29413	83.0
338.26001	25.5
339.26932	684.1
339.42874	17.2
340.23706	19.4
340.27725	146.1
341.01535	84.3
341.19934	38.0
341.2471	126.3
341.28183	86.6
341.32205	174.1
341.39206	12.0
341.5463	25.4
341.95792	25.0
343.26224	353.2
345.13953	160.9
345.27499	134.7
345.30957	126.4
347.21616	83.0
347.2543	183.9
347.2937	639.8
347.38092	5.1
348.29556	152.0
349.13986	87.1
349.25146	117.7
349.28491	129.8
350.15399	19.0
350.30386	12.2
351.27097	235.1
353.16409	56.2
353.24551	331.1
353.27612	147.6
353.31757	46.8
353.44135	70.0
354.27194	9.2
354.8558	22.4
355.26227	575.3
355.33185	76.8
355.46255	8.4
356.26038	279.6
356.3107	37.0
356.34427	90.9
357.27835	1846.3
357.83524	18.0
358.24979	31.2
358.28058	154.8
358.71704	33.2
359.21143	43.1
359.25613	182.0
359.28983	504.9
360.15628	75.9
361.30817	170.8
361.52838	76.3
362.30994	65.2
363.24576	122.8
363.31613	45.2
363.36978	51.3
364.26608	44.0
365.26294	244.9
365.31824	117.4
366.27838	22.5
367.26389	344.3
367.29837	215.5
367.33722	208.4
368.26508	88.2
368.29575	46.9
368.33258	138.2
369.27866	716.7
369.34097	119.8
369.85138	39.5
370.12793	58.6
370.24246	66.2
370.27789	142.6
371.25189	159.4
371.29825	238.6
371.32999	285.2
371.38071	24.2
372.29782	107.1
373.26999	421.0
373.34576	126.2
373.38141	22.0
374.30515	98.4
374.94791	25.1
375.25223	246.4
375.28778	840.5
376.28244	44.0
376.75299	14.6
377.27881	183.2
377.34052	185.2
379.20218	49.2
379.27667	32.1
379.3038	58.4
381.2782	195.0
383.29752	124.9
383.32352	49.0
383.35275	20.9
385.27374	91.0
385.30896	457.8
385.34903	95.1
385.3793	6.6
386.31189	50.1
387.28668	431.1
387.35818	45.1
387.62744	20.7
388.32516	65.0
389.23398	70.7
389.2612	112.5
389.30054	172.8
389.34183	258.5
389.64764	6.1
390.26761	114.2
391.27853	497.3
391.35126	316.0
391.62024	12.1
392.0769	5.2
393.26224	105.8
393.3157	170.2
394.31567	49.1
395.27939	65.5
399.17126	31.3
399.28488	167.7
399.32178	200.9
400.10284	13.1
400.26996	64.4
401.30319	58.4
401.34332	136.1
403.25992	26.4
403.31238	343.7
403.35529	778.3
404.32639	56.0
405.30075	1082.8
405.37317	437.6
405.51425	22.1
405.92413	61.6
405.97418	40.2
406.36667	37.0
406.43692	23.9
407.27362	275.7
407.31393	97.0
407.76291	11.1
408.29785	122.0
409.26169	83.3
409.30811	182.2
409.34409	123.0
409.38293	29.9
411.0636	52.5
413.30209	267.0
415.02802	98.4
416.23367	54.3
417.31821	24.4
417.36588	96.9
418.98337	25.0
419.31323	305.7
419.38919	18.4
420.30908	66.1
420.34729	12.0
421.29089	101.0
421.3728	157.1
423.3082	91.0
426.22928	84.9
426.33368	37.1
427.35416	45.2
429.34735	101.0
431.31189	179.5
432.38849	87.6
433.33432	63.2
437.08383	35.1
437.37549	186.0
438.35019	17.3
438.74136	50.8
439.34863	238.0
439.87314	17.1
441.37161	423.7
441.69742	35.3
441.82999	13.0
443.33444	105.6
445.39725	36.2
446.3197	53.5
447.35962	784.2
447.44006	7.2
448.29083	70.8
448.35446	229.2
451.36307	127.1
453.98233	42.9
454.34296	68.3
455.11499	108.0
455.34512	79.0
455.38824	1278.9
456.38342	106.0
456.55225	26.0
456.81558	21.0
456.85226	9.2
457.32114	38.9
457.36069	149.1
457.40891	139.1
458.37003	74.5
459.24194	46.0
459.38519	428.5
459.46542	12.0
460.13654	38.0
460.24506	401.0
460.31558	17.0
461.27112	35.1
465.37305	3054.1
465.45633	19.0
465.76328	18.0
466.25513	60.6
466.37134	179.9
466.58502	6.1
466.97238	26.6
467.01752	42.2
470.383	44.0
472.23245	14.0
473.3999	430.1
473.53329	57.4
474.31702	121.7
474.37881	35.6
474.42023	22.4
475.37329	120.5
476.37854	121.8
478.18539	74.4
478.26154	62.4
478.32471	149.7
478.38867	10.0
479.60641	19.1
481.35275	67.2
483.38135	3752.6
483.4678	20.0
483.68185	23.2
483.81387	13.3
483.91812	29.7
484.04385	52.9
484.07901	24.0
484.38251	412.6
484.66516	31.4
484.69482	28.4
487.38297	27.1
488.2124	23.0
488.23804	20.9
488.48141	37.3
491.40332	64.5
501.27777	77.5
501.32788	120.5
501.39209	7004.1
501.51059	74.2
501.60153	8.1
501.7059	31.4
501.75174	11.3
501.89163	22.0
502.0166	40.0
502.10239	23.8
502.33197	517.0
502.39246	1320.4
502.492	13.2
502.62244	102.6
502.77502	63.1
502.97534	8.2
503.02112	7.0
503.50592	21.1
519.15979	61.0
519.25201	90.1
519.40021	10262.7
519.58997	9.0
519.7171	84.0
519.85126	12.1
519.93329	99.1
519.99438	28.0
520.09711	22.2
520.20697	41.8
520.2428	51.1
520.28107	62.3
520.34399	1247.1
520.40289	550.1
520.50555	237.1
520.72418	20.0
520.81171	45.5
520.89209	37.3
521.08356	69.6
521.16876	35.1
521.36743	44.2
521.39606	45.2
521.51068	24.0
535.19055	10.6
586.3623	24.1
599.38513	18.2
615.79138	5.0
622.03546	7.3
646.54211	34.0
687.82465	42.4
739.48285	45.3
792.39075	23.3
807.32898	9.1
831.51007	81.1
832.60529	29.7
891.25464	24.2
893.8783	10.6
908.57593	12.0
1058.71875	35.8
1167.33423	47.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IN0
PEPMASS=519.404256
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 84.0938; sirius atomic difference: 6C, 12H; buddy atomic difference: 6C, 12H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IN0
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IN0
SCANS=2903
ADDUCT=[M+H]+
EXACTMASS=518.396956184896
FORMULA=N/A
SPLASH=splash10-0uyi-4978450000-4c3a9008de55c286850f
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
25.45367	205.5
32.97904	49.2
41.03954	101.2
43.05483	440.0
44.05011	180.9
46.06544	246.6
51.58207	25.1
55.05457	1240.6
57.03226	17.7
57.07065	1163.8
57.1487	40.6
59.0501	187.5
61.02794	73.8
67.05476	734.6
67.08005	8.0
69.03365	148.3
69.06981	1090.8
69.35793	26.0
70.06488	172.6
70.32193	11.3
71.04947	455.5
71.08595	760.0
71.1204	19.2
73.06385	147.9
73.08482	23.7
74.06931	149.5
77.0378	117.3
77.24551	34.2
79.05523	337.1
81.07011	1077.4
81.11243	5.1
81.41628	29.6
81.47275	48.2
83.04948	838.6
83.08624	1145.2
83.31593	31.0
84.08903	28.0
85.02917	131.0
85.06393	135.4
85.10056	524.4
85.12859	13.1
87.04403	949.6
87.07762	15.0
87.12359	47.2
91.05231	165.4
93.07026	438.2
94.07285	10.0
94.93484	48.5
95.08483	2322.2
95.12907	88.8
95.54286	106.4
96.05013	91.1
96.08803	143.3
97.06256	129.7
97.10086	1095.7
97.13652	19.0
97.85748	8.2
98.98197	170.7
99.04443	464.4
99.08028	668.3
99.18076	15.4
99.29381	17.5
101.06001	1564.2
104.10635	526.7
104.14406	18.0
104.53484	37.9
105.07055	207.9
105.10757	107.5
107.0845	624.5
109.10098	2012.2
109.69923	22.3
110.02744	13.6
110.10087	27.8
110.3342	46.5
110.46866	26.1
111.04309	1340.0
111.0784	284.4
111.1165	484.7
113.09457	29.6
115.03882	538.3
115.07185	82.3
115.24937	30.2
116.04171	131.1
117.05444	138.1
117.07073	175.5
118.80133	73.7
119.08492	648.5
119.12677	22.1
121.06365	157.7
121.10155	1127.0
121.14567	21.0
121.3805	33.0
121.43031	20.2
122.10513	36.2
123.11577	1692.0
123.15274	43.2
124.43012	9.2
125.05956	243.3
125.09538	797.4
125.13254	229.5
125.1759	5.2
125.30046	28.4
126.09563	120.2
126.12331	12.2
127.03523	73.6
127.07684	265.0
127.14847	9.1
129.05605	830.8
131.08394	390.1
133.06581	191.9
133.10123	467.7
133.15465	17.0
134.98683	66.0
135.0806	395.0
135.11639	500.1
136.68924	32.5
137.0936	216.4
137.13274	751.3
137.27113	20.1
138.46117	66.8
139.07347	79.1
139.11198	336.9
139.15202	79.5
140.03104	256.4
140.08447	8.3
141.06696	216.3
143.06801	57.1
143.08199	77.9
145.10112	1125.5
147.07744	282.7
147.11621	769.3
149.09604	55.2
149.13239	479.0
149.17749	17.5
149.25703	33.3
151.11348	96.8
151.14709	465.1
153.08975	102.9
153.12523	177.6
153.16312	55.5
154.09361	89.8
155.08736	33.1
155.10738	54.3
156.43153	16.9
157.0856	212.8
157.09808	181.9
159.07559	214.7
159.11516	266.3
159.39972	20.7
160.07185	122.1
160.09721	8.0
161.00493	47.7
161.13171	750.1
163.14911	327.1
164.14461	38.0
165.12689	309.9
165.16351	444.5
166.08397	75.6
167.1088	20.8
167.14102	20.7
167.34332	32.8
168.245	12.0
169.09981	43.2
169.12216	141.2
171.07497	38.8
171.11346	273.9
171.45041	69.0
171.46861	42.3
172.10257	85.5
173.0948	68.9
173.12817	377.7
173.35309	41.0
175.1131	176.0
175.14609	174.6
177.08557	53.3
177.1264	381.2
177.161	481.9
177.19875	7.0
179.09877	97.4
179.1413	172.2
179.17947	318.8
179.22281	12.0
179.52608	31.8
180.14117	33.1
180.18655	29.5
181.12227	232.1
181.15991	477.0
183.11647	68.0
184.07274	3123.4
184.18024	53.0
184.20306	48.6
184.4655	6.0
184.80573	30.1
185.12755	217.1
185.37346	32.8
185.94206	36.0
186.16087	94.4
187.11043	46.0
187.14922	175.1
188.06778	18.0
189.12553	513.1
189.16313	519.4
189.6801	64.2
190.12602	127.8
191.14409	169.1
191.18031	108.0
193.12013	177.6
193.15717	41.1
193.19522	291.5
195.11307	78.8
195.1353	230.2
197.1308	74.3
197.14929	100.0
197.18987	55.8
198.13344	189.2
198.48222	150.6
199.14575	866.5
201.11589	143.0
201.16333	480.3
201.21033	16.4
202.16322	131.9
203.01624	135.8
203.10359	56.0
203.14041	17.4
203.18044	145.8
205.11884	264.4
205.15784	779.1
205.19044	105.9
205.30603	87.3
206.15514	166.0
206.83844	193.4
207.11874	169.6
207.13696	219.3
207.17267	126.6
207.20984	283.9
208.17442	44.0
208.88855	7.6
209.15485	1018.7
209.61671	29.1
211.04533	62.0
212.82603	13.0
213.12701	174.3
213.16228	544.5
213.79791	26.3
215.14397	102.2
215.18077	868.7
217.11995	96.5
217.15416	74.6
217.19319	243.5
219.13742	335.7
219.21194	172.4
220.14384	44.2
221.1214	6.8
221.15387	715.1
221.1929	174.1
221.23265	13.0
221.53206	18.7
222.11879	25.4
222.23082	93.8
222.72032	34.0
223.13609	17.4
223.16666	520.0
223.56119	41.8
223.64935	16.4
226.14275	6.1
226.1694	88.4
227.09546	78.2
227.14256	107.0
227.17935	158.1
229.1586	89.9
229.19516	95.7
230.1602	60.4
231.13835	157.1
231.17239	397.6
231.19772	146.3
233.15166	318.1
233.22021	29.1
233.40028	8.3
235.13562	102.7
235.17065	953.5
236.24724	41.3
236.87807	22.2
237.11882	25.2
237.18343	848.5
237.9895	9.5
239.18288	224.7
239.25468	11.2
239.88449	21.9
240.101	177.5
240.20209	43.9
241.18781	88.4
243.13774	29.5
243.17258	316.0
243.21291	93.5
243.51208	38.2
245.18723	327.2
245.2262	190.4
245.6082	34.5
246.15796	93.7
247.16502	114.9
247.20573	156.0
247.2426	85.5
248.1741	12.3
249.18382	375.1
249.22406	140.2
249.25266	72.3
251.17357	259.3
251.19974	627.9
253.17186	247.1
253.19341	159.1
255.20488	70.8
256.17001	26.2
257.15613	20.1
257.18933	40.5
257.21899	80.9
257.59906	18.8
258.20032	17.0
259.1698	67.8
259.20969	294.2
259.27399	5.1
259.7782	21.2
260.17068	51.1
261.18851	168.6
261.21732	368.9
261.25668	551.7
262.18399	41.6
262.22238	53.0
263.16687	75.5
263.20102	235.6
263.25446	7.0
264.1506	20.9
265.19022	132.5
265.21664	296.7
266.18332	127.7
269.18967	402.6
269.228	348.3
269.92548	17.0
270.23022	57.7
271.07236	51.2
271.17667	107.5
271.20181	155.4
271.24088	45.0
272.20963	22.7
273.18356	196.2
273.21765	114.9
274.18671	171.7
275.19666	341.4
275.23038	70.2
276.97522	25.8
277.17929	94.8
277.21588	1086.8
277.28809	96.2
278.17206	42.6
278.21494	254.3
279.13885	118.1
279.2002	152.6
279.23026	1882.2
279.35318	13.0
279.42896	23.0
279.94049	12.0
280.18228	10.4
280.23575	204.7
281.04706	278.5
281.22687	246.7
282.22043	127.0
283.16309	144.3
283.20331	94.8
283.24606	92.4
284.52744	55.7
285.18649	78.9
285.22595	193.5
286.18927	67.0
287.07138	151.6
287.133	76.6
287.1965	135.1
287.23721	21.0
287.26599	17.6
289.21027	252.1
289.2507	315.2
289.33234	10.7
289.67105	27.3
290.32794	9.1
291.19553	215.1
291.23129	631.5
293.16821	44.7
293.19736	128.1
293.24924	670.4
294.02173	93.1
294.21896	125.4
294.25784	8.0
294.29959	5.0
294.71021	10.1
295.22491	33.6
296.20172	108.2
297.18066	174.0
297.22266	93.4
299.19147	18.5
299.26947	101.2
300.19916	139.3
301.18042	186.7
301.26059	28.1
302.18106	36.8
303.22794	534.2
303.30301	64.3
305.16718	68.9
305.2464	294.2
305.67087	55.8
307.20401	105.1
307.25931	350.6
308.29758	69.7
309.25284	222.0
309.30515	8.0
309.46631	24.8
310.16833	73.9
311.1998	221.4
311.23935	202.9
313.21295	85.1
313.25232	190.8
313.29053	96.3
314.14374	18.9
314.21402	139.1
314.27737	122.7
314.30981	15.0
314.5939	22.1
315.23721	148.8
315.2648	172.9
317.25229	233.7
319.21582	49.3
319.25867	190.7
320.20047	35.5
320.22937	19.5
320.27469	86.0
320.30688	9.3
321.28308	319.0
322.20242	64.7
322.30878	49.6
323.23834	297.5
323.26462	232.2
323.4791	32.0
323.65833	37.1
323.85806	24.1
325.21704	242.0
325.24738	243.4
325.28998	139.0
325.3356	6.2
326.29266	84.2
326.4162	53.9
326.96313	13.8
327.267	429.1
327.71741	18.3
328.22787	35.3
328.26715	194.6
329.20367	70.5
329.27896	342.7
330.11725	39.0
331.16373	141.0
331.22623	98.9
331.26273	145.6
331.29785	139.6
331.37808	13.3
332.26721	56.4
333.13483	69.1
333.20444	158.2
333.2496	126.0
333.27484	368.0
334.26025	22.4
335.16895	333.8
335.2178	146.0
335.28778	132.6
335.80594	7.0
335.84418	11.1
337.24396	122.0
337.2832	295.3
337.34985	15.0
337.77643	32.9
339.16656	224.2
339.23682	87.0
339.26447	219.7
339.29617	235.0
340.30704	41.0
341.24774	338.3
341.2775	306.3
342.07397	40.1
342.2471	104.5
343.26227	1099.3
344.27023	24.6
345.12268	26.2
345.2092	32.7
345.27957	477.3
345.31552	156.1
345.68549	50.0
346.30594	10.0
346.33829	30.0
347.0192	5.3
347.29324	338.9
347.35492	9.3
347.63712	12.1
348.24994	12.4
348.29773	71.0
348.78897	15.1
349.25281	112.8
349.27209	107.4
350.25189	33.5
350.35013	102.3
351.2684	200.5
353.16046	19.2
353.24127	225.0
353.28906	118.9
353.3165	203.7
353.69635	21.2
354.81577	19.1
355.2644	463.0
355.29218	482.1
355.37872	8.3
356.26141	32.0
356.29776	22.0
357.27502	505.6
357.32141	56.3
357.34253	41.0
357.71115	54.2
358.27579	132.3
359.25916	233.9
359.29504	510.1
360.17175	58.1
360.27353	25.4
361.27686	65.1
361.30591	239.7
363.27008	149.2
364.50372	55.6
365.27292	126.3
365.60074	26.4
367.15167	139.6
367.26047	630.6
367.29825	955.3
367.3761	12.6
367.41751	5.2
368.29849	216.1
368.94568	28.0
369.28531	747.6
369.4668	27.1
369.5672	99.7
370.03503	83.0
370.27875	113.0
370.31619	13.1
370.40326	52.0
371.20944	33.1
371.25211	231.5
371.29404	683.3
371.36234	29.4
371.67648	28.5
372.06174	54.6
373.31146	302.9
373.34326	289.2
374.29315	102.8
374.33676	83.3
375.24619	36.4
375.29257	69.8
377.26837	501.0
377.29596	163.3
377.33618	119.5
378.27682	76.8
379.27734	147.1
381.27292	397.0
382.27856	21.6
383.29382	366.5
383.34558	11.0
384.29538	107.6
385.27377	39.1
385.30954	1250.9
385.34402	354.7
386.30795	289.5
387.28592	434.4
388.32657	84.6
388.41241	34.1
388.50916	27.0
389.26395	397.8
389.34067	3106.4
389.44879	24.0
389.54599	26.1
389.67352	31.0
389.82953	77.7
389.88126	16.1
389.94772	31.0
390.2662	78.4
390.28638	47.0
390.34543	322.4
390.67886	48.9
391.27798	295.1
391.34531	216.2
392.29233	66.6
392.35721	32.7
393.24625	39.0
393.29987	197.6
394.15692	76.0
394.29788	18.8
395.28845	361.3
395.32736	80.0
395.36618	8.0
396.1503	49.6
396.28708	74.8
397.29898	60.6
398.06876	28.9
399.30115	67.1
399.33261	94.4
399.36078	91.3
399.47946	20.7
400.30267	29.4
401.30402	212.7
402.34222	87.6
402.55002	15.1
403.28476	375.9
403.31644	156.0
403.3584	1105.6
403.85059	21.4
403.88205	29.1
404.35828	434.0
404.49435	46.6
405.30136	475.0
405.37222	327.3
405.76511	41.3
406.25574	58.8
406.29861	47.1
406.37317	105.4
406.45337	12.0
406.56329	51.5
407.30893	120.0
409.31497	29.4
411.35956	88.0
413.30298	154.2
415.04227	14.0
415.31982	78.8
417.24188	85.0
417.29709	435.5
417.33466	171.0
417.36993	377.2
417.43442	6.0
418.37311	6.4
419.31799	412.6
419.36685	225.9
419.62445	21.4
420.32285	35.0
420.38184	55.8
421.20026	45.6
421.28589	31.0
421.32874	23.4
423.36691	100.0
427.35327	24.0
430.88541	58.7
431.31216	115.6
432.26166	104.0
432.64642	36.4
434.76074	122.1
437.33365	173.9
437.38229	233.1
437.47809	20.2
438.32834	25.1
438.84558	12.2
439.35941	202.7
439.40219	22.1
441.22717	47.7
441.36737	107.0
441.48685	23.8
443.32089	160.9
445.29364	15.0
445.36417	23.9
445.39752	64.3
447.36237	633.1
447.46188	10.0
448.35977	30.0
449.49969	51.0
454.10648	98.2
455.31757	63.1
455.38721	1251.1
456.38248	255.1
456.63742	51.0
456.90552	92.1
457.40353	28.3
458.2663	45.4
459.31943	84.2
459.37784	66.3
460.24567	162.1
460.38278	57.2
461.25281	157.1
461.31546	138.1
461.36206	114.6
461.95081	33.2
465.24573	25.0
465.37268	2261.0
465.56073	39.7
465.70361	33.3
465.83151	36.1
466.05408	50.9
466.30432	75.0
466.37668	381.6
466.88992	21.5
467.34909	54.2
469.30118	76.9
473.35941	30.0
473.40009	472.9
473.47134	27.4
474.35855	17.0
475.3822	56.1
478.27646	116.2
479.27609	273.8
483.29559	38.9
483.38232	3936.3
483.67343	24.3
483.93451	18.1
484.07996	16.5
484.23291	28.5
484.34784	104.0
484.38837	635.3
484.44281	20.9
484.71664	46.9
486.07892	30.0
487.30887	457.0
487.39386	89.8
487.76715	31.8
488.32855	22.6
501.298	33.0
501.39389	11561.3
501.47946	109.0
501.52295	28.2
501.66364	63.0
501.93747	75.5
501.97501	204.5
502.04321	29.6
502.18018	49.4
502.26715	71.3
502.32928	291.0
502.39514	1020.4
502.47723	13.0
502.70273	31.6
502.94443	36.2
503.06128	17.3
503.09277	68.2
503.26462	67.1
503.65805	36.0
513.52057	10.5
518.37811	28.7
518.46521	15.0
519.24939	32.1
519.40057	7945.0
519.51984	17.1
519.60608	14.1
519.69324	63.0
519.71198	77.0
519.79639	24.2
519.88068	14.0
519.90137	31.1
519.95361	87.9
520.01379	41.0
520.23248	33.4
520.33948	543.1
520.41016	629.2
520.51709	43.7
520.56805	26.0
520.6438	65.2
520.86725	13.1
520.91486	16.1
521.05219	56.7
521.11328	17.4
521.14728	17.4
521.53412	23.0
521.66113	15.2
558.96881	29.2
582.74701	20.2
783.19537	30.8
854.61017	59.0
1044.37158	35.0
1062.43054	10.0
1135.04285	10.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IN1
PEPMASS=519.405626
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 84.0951; sirius atomic difference: 6C, 12H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IN1
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IN1
SCANS=2904
ADDUCT=[M+H]+
EXACTMASS=518.398326085069
FORMULA=N/A
SPLASH=splash10-014i-2669350000-1b999a975689f7e4cfb2
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
40.9607	113.8
41.0393	159.1
43.05415	499.6
44.65694	56.0
46.06557	259.1
46.09538	10.1
55.0547	830.4
55.37773	50.9
57.0338	208.6
57.0696	363.6
67.0546	743.5
69.03143	99.7
69.06985	647.5
69.11404	21.2
71.08568	450.4
73.0459	87.1
78.04076	65.3
79.05487	41.0
81.07009	1266.7
81.11198	12.0
81.22788	31.0
81.23774	15.1
82.07337	122.4
83.04935	205.9
83.08572	1015.9
83.43812	11.6
85.0647	266.2
85.10004	307.0
87.04459	742.5
87.97976	86.2
88.97798	126.2
91.05277	215.5
91.54704	29.0
93.05518	114.5
93.07069	511.7
93.1157	6.6
93.423	34.0
95.08449	312.5
95.42687	23.8
97.06631	305.6
97.10075	1682.7
97.67517	46.0
97.92284	40.3
97.95726	19.0
99.04214	312.3
99.08088	421.8
99.22449	9.1
101.02348	15.0
101.05958	245.8
104.10771	833.2
104.43883	23.6
105.06892	73.4
105.10948	234.1
107.08496	503.7
107.1143	7.0
107.32402	54.1
109.10133	1740.9
109.16811	28.0
109.37167	30.5
110.10406	106.1
111.04231	431.8
111.078	260.1
111.11735	535.0
111.22871	43.5
111.31794	30.0
113.05953	195.2
113.09416	49.0
113.69418	30.0
115.0384	865.3
115.07214	240.7
115.12247	11.2
115.18591	34.1
117.06834	299.1
119.08715	293.1
121.06326	85.0
121.10102	226.0
123.07893	528.1
123.11632	1520.9
123.29987	26.0
124.0269	6.1
124.1194	151.8
124.15447	7.1
124.99827	132.8
125.06049	125.9
125.09524	2147.5
125.13064	254.4
125.17269	10.2
125.24207	17.1
125.28381	15.4
125.37833	42.0
126.09434	79.9
127.07381	48.5
127.10863	51.3
129.06927	85.2
130.06282	22.0
131.08806	42.2
133.10049	545.2
133.37709	59.1
135.07997	636.8
135.1158	252.3
135.15443	11.9
135.29424	24.2
136.33157	6.2
136.37207	14.0
137.0943	266.9
137.1306	367.4
137.36124	34.5
139.0358	29.7
139.07535	325.5
139.11201	350.4
141.06758	54.6
141.12384	57.6
143.08444	111.7
143.10484	188.8
143.15088	8.0
143.17174	7.0
145.06296	167.2
145.09956	866.5
145.14668	7.1
146.98166	75.1
147.10623	55.7
147.24063	42.2
147.2744	41.6
147.9801	38.9
149.09526	265.1
149.1312	330.7
149.74081	23.0
150.09866	50.7
150.37718	91.1
151.06863	43.7
151.11421	13.2
151.15004	166.6
152.15131	108.5
153.0887	527.5
153.12692	242.0
153.49609	17.4
155.00883	180.5
155.06412	40.4
155.10359	359.3
155.46271	16.0
156.07474	125.0
157.10025	494.0
158.08389	73.0
158.10065	95.0
159.08272	148.3
159.11542	470.0
159.15262	25.0
161.09593	318.5
161.13464	509.0
163.00201	18.2
163.11186	490.3
163.14905	619.3
164.12212	55.6
164.14928	57.4
165.08951	155.9
165.12492	418.0
165.15964	154.1
165.71472	11.8
166.09239	202.4
166.14194	8.0
167.10503	649.5
167.13998	309.0
169.09972	242.3
169.15318	75.8
170.97263	18.5
170.99702	14.2
171.01355	13.2
171.06358	27.1
171.10092	2501.5
171.19643	31.1
171.46692	40.3
171.50511	46.2
171.80547	21.6
172.11534	79.6
173.01581	29.0
173.13322	365.4
174.13815	15.1
175.14934	257.1
177.05498	38.7
177.12477	254.1
177.15887	51.7
177.82425	32.0
179.10185	18.1
179.14369	32.1
179.34962	76.1
181.08116	100.5
181.09769	98.5
181.12018	203.4
181.16527	8.4
181.89574	8.3
182.6091	43.1
183.1179	148.1
184.07321	867.8
184.32002	52.3
184.3994	11.0
184.89084	9.0
185.13208	385.6
187.11229	151.1
187.1478	406.8
189.16467	466.8
191.10464	183.2
191.14534	65.4
191.18166	158.7
193.1194	80.3
193.15938	21.2
193.18678	49.4
193.86807	8.0
195.1358	444.8
195.17751	23.2
195.4402	70.5
195.75513	50.2
196.09717	89.2
197.13036	126.2
199.06941	154.1
199.14835	103.1
201.13013	32.0
201.16447	478.1
201.20424	9.1
202.94284	120.2
203.08786	49.0
203.14316	176.2
203.17769	424.0
203.23656	19.0
203.2515	73.4
203.89191	24.2
204.1456	108.6
205.09946	23.5
205.11929	114.4
205.15958	271.4
205.19214	70.2
207.13785	125.2
207.17366	1318.6
207.21237	107.0
208.17787	203.3
209.13002	107.9
209.14926	324.0
211.14496	302.8
211.20723	38.1
212.15187	40.0
213.12578	57.3
213.16336	441.7
215.1452	309.4
215.17488	243.7
215.89539	10.3
217.16188	416.0
217.19418	452.0
217.45917	10.9
217.68834	16.1
218.01399	9.0
219.13979	183.2
219.17625	198.6
219.21278	94.2
220.04471	56.1
220.56093	38.8
221.09296	81.2
221.12769	90.1
221.15276	206.9
221.19273	34.3
221.22536	112.4
223.14339	185.3
223.16853	1173.6
223.24936	12.1
225.16272	388.7
226.1678	32.1
227.17218	97.9
229.1931	333.3
229.41747	15.1
229.62843	14.1
230.21307	49.1
230.55157	56.4
231.13629	86.5
231.17389	524.6
231.21312	150.6
231.68269	17.1
232.17297	114.3
232.21564	5.2
233.15129	205.0
233.18935	90.9
233.2254	253.1
234.23433	59.5
235.07544	105.4
235.09895	112.1
235.16289	67.2
235.20699	198.4
235.25945	9.3
235.30141	31.6
235.42412	21.1
237.147	392.6
237.17505	285.1
237.21913	183.2
237.26308	17.1
238.13962	67.9
239.12558	50.0
239.17941	317.0
240.16212	168.6
241.04984	91.6
241.19154	205.9
241.25407	7.2
241.8542	9.2
243.17101	351.0
243.21066	411.5
243.64258	31.6
245.14607	149.0
245.18729	351.4
245.22527	186.4
245.25719	42.1
245.55681	18.0
245.77484	8.1
246.00417	89.0
246.1519	19.1
246.22314	51.1
247.15198	154.7
247.2386	112.0
247.48969	22.3
249.18181	466.9
249.22124	62.0
249.55467	10.4
249.76529	11.3
250.18745	52.2
251.16527	160.7
251.1985	581.0
253.08408	13.4
253.19749	156.3
255.17407	131.8
255.21111	129.4
256.07449	50.3
257.14612	192.9
257.19363	51.9
259.16544	203.2
259.20352	263.3
259.2442	397.7
259.30334	6.1
260.02457	88.3
260.1658	109.3
261.18362	472.1
261.22006	147.6
263.16556	525.8
263.19992	803.5
263.2287	248.9
263.33401	46.6
263.72226	25.0
264.20255	55.4
265.15298	56.0
265.21707	353.3
266.19775	63.0
266.21729	106.6
267.07263	84.8
267.21054	233.1
267.23352	177.3
267.29922	8.4
267.50235	8.2
269.14423	71.7
269.18765	182.3
271.16727	413.0
271.20135	407.0
271.23996	91.1
271.28085	6.2
272.16953	30.0
272.92163	16.2
273.1055	54.0
273.18497	374.5
273.21811	419.9
273.25317	107.5
273.71408	15.8
274.00864	45.6
274.04565	97.7
274.18878	126.5
274.25183	14.2
275.17709	104.2
275.19986	558.7
275.23239	115.5
275.50809	30.9
277.14651	129.8
277.18268	159.9
277.21512	731.6
277.28195	6.0
279.1557	38.4
279.19699	61.4
279.23013	557.3
279.28314	19.2
279.46954	42.0
280.0925	109.4
280.23834	60.4
281.2319	86.5
281.89908	37.0
283.20602	70.8
283.24377	162.5
285.18658	161.3
285.22079	220.8
285.25641	151.6
285.71381	29.2
287.20496	221.2
287.27289	41.0
289.17963	171.5
289.21036	70.6
289.25064	39.2
289.28748	186.3
289.88385	12.0
290.18652	51.3
290.21591	79.1
291.20004	108.1
291.228	184.5
291.8233	38.1
293.17221	147.9
293.21637	333.4
293.24301	308.1
294.27103	56.7
295.23898	292.3
295.27893	14.0
296.20804	125.1
297.22186	116.0
297.25989	169.1
297.83682	22.9
298.99612	32.7
299.1954	155.0
299.26572	35.3
301.21176	104.4
301.24649	64.2
301.28687	76.7
302.21646	31.3
303.23267	211.4
303.30356	413.7
304.1958	44.1
305.13913	256.3
305.20969	166.8
305.23837	209.8
305.31232	9.0
306.24625	8.3
307.2059	122.2
307.23737	170.0
307.26181	113.1
309.26013	30.0
311.00259	48.8
311.20868	92.8
311.23569	102.2
311.27261	189.9
312.27362	74.9
313.25342	192.7
313.28632	1773.5
313.54037	59.4
313.58899	45.3
314.27069	143.6
314.28586	93.2
315.26779	513.9
315.34656	13.1
317.18622	188.3
317.21783	191.0
317.2348	129.6
317.29276	28.7
319.26453	98.6
321.24438	221.4
321.27277	408.3
322.17841	101.5
322.23853	23.1
322.27097	28.3
322.97556	15.0
323.21967	119.5
323.26965	107.1
324.27646	176.6
325.21774	305.0
325.24164	137.1
325.28226	25.0
325.43729	30.9
326.24722	59.6
327.23434	121.6
327.26755	202.5
327.30377	118.4
327.35886	23.3
327.59799	5.0
327.62982	41.5
329.24451	174.2
329.28275	776.7
330.28464	36.0
331.08798	23.0
331.20251	99.1
331.29999	912.6
331.36646	8.0
331.47501	30.9
331.72104	33.0
332.30417	127.2
332.38641	17.2
332.99915	97.5
333.04068	9.1
333.27576	358.5
334.70355	24.4
335.13098	29.0
335.16202	44.2
335.25113	143.0
335.29361	58.6
335.78903	51.8
336.11484	77.1
336.1886	32.1
336.25992	75.6
337.26575	171.1
338.29422	95.5
339.22211	183.2
339.2666	188.3
340.27075	108.6
341.16113	59.0
341.24799	1544.9
341.31653	172.3
341.9014	34.2
342.24875	75.3
342.289	152.3
342.58218	9.0
343.2168	84.0
343.26077	114.1
343.29495	44.8
344.16833	41.2
345.27396	258.8
346.20831	78.7
346.28571	10.7
346.46152	23.3
347.29135	939.7
348.30301	76.2
348.38663	19.1
349.3063	229.6
351.26953	341.8
351.3504	5.1
352.27414	65.0
353.241	137.4
353.28201	124.3
353.31906	148.1
353.61176	25.4
355.07162	16.6
355.26288	270.0
355.32718	64.0
356.41583	23.5
357.23865	113.6
357.28244	203.0
357.90375	11.9
359.20526	33.0
359.25696	2847.4
359.32605	181.0
359.56989	40.3
359.62723	45.2
360.06915	20.0
360.15305	118.6
360.22787	54.4
360.26025	680.1
360.3266	24.1
361.30856	94.2
363.24399	77.9
363.28491	161.8
365.28189	219.0
365.36563	9.6
365.68008	9.2
367.26196	340.5
367.29654	445.8
369.10172	23.0
369.2789	2571.1
369.82748	19.3
369.90836	30.0
370.25095	77.2
370.28571	614.0
371.25113	42.8
371.29471	346.3
371.74319	20.6
372.25809	58.1
373.2717	165.7
373.30746	553.4
373.60483	18.0
375.24936	87.2
375.285	309.8
375.31952	253.3
376.32333	42.1
377.16983	53.4
377.26752	1091.8
377.33694	385.0
377.80255	23.1
378.27408	165.3
379.29123	166.0
381.27435	72.6
381.31833	21.2
381.55603	38.1
382.28076	104.1
382.31232	124.8
383.29391	293.8
384.28833	104.7
385.26135	114.5
385.30963	1437.9
385.38074	17.8
385.71854	49.2
385.88861	16.2
386.11374	31.1
386.30658	174.5
386.87369	21.2
387.28915	888.1
387.36383	194.7
388.28043	74.3
388.32663	263.5
388.79742	28.9
389.22415	8.0
389.26968	287.5
389.34	779.2
390.11642	31.1
390.3494	61.1
391.17856	38.8
391.21161	64.2
391.29129	288.1
392.3555	91.2
392.95004	27.0
393.30179	21.3
393.84674	19.0
394.99042	34.4
395.27914	8678.0
395.58923	44.8
395.66388	49.0
395.69156	27.0
396.03488	14.8
396.05826	12.1
396.21808	66.1
396.27917	333.4
396.87546	10.0
397.3089	93.4
397.85654	63.3
399.28949	234.3
400.77139	44.6
401.30331	287.5
402.16495	27.3
402.34671	85.5
403.25238	46.4
403.28232	712.2
403.31946	386.0
403.3555	933.2
404.28372	100.8
404.31915	99.8
404.3616	365.8
404.47675	19.2
404.59769	19.6
405.00076	22.2
405.14133	44.5
405.29913	1827.6
405.37268	608.2
405.62918	31.6
405.76938	21.0
406.1846	23.8
406.30597	127.3
406.509	14.0
406.80194	27.0
407.272	19.0
408.72604	31.2
409.30124	112.2
410.3096	60.4
413.26294	125.1
413.28973	54.3
414.29904	18.4
415.31433	38.4
418.3002	34.4
419.27567	115.5
419.31244	317.2
419.36264	121.4
420.37469	123.0
421.25192	34.5
421.29611	93.6
423.32385	75.3
425.14169	113.3
425.37106	12.5
427.04459	10.3
427.14566	28.1
427.34723	56.2
429.34491	51.3
429.37134	88.8
430.45047	32.9
431.31622	187.5
431.72845	9.0
432.68427	127.0
433.2728	26.9
433.35873	162.8
433.42456	8.5
436.31152	156.5
437.37952	375.5
437.45197	5.4
438.27103	27.9
439.35931	94.0
441.37531	257.7
441.52762	35.8
443.31604	368.0
445.39078	80.1
445.99225	14.1
446.22781	104.2
447.35886	349.4
448.47064	20.0
455.34665	83.4
455.38492	709.3
456.39383	162.4
456.65939	29.0
457.17432	168.4
457.26849	5.2
457.40927	44.4
459.24942	93.3
459.31018	101.5
459.34494	27.2
459.38144	136.8
459.4136	95.1
459.7728	61.5
460.01038	15.1
460.2529	225.8
460.29041	95.7
463.23065	48.0
465.29959	27.6
465.3714	2409.3
465.4729	6.2
465.67761	7.8
465.86304	23.2
466.37216	203.0
466.40924	74.9
466.6199	12.2
467.04156	48.7
469.30762	8.7
469.40347	12.0
470.37515	20.7
471.34592	37.1
473.25473	39.5
473.28745	32.1
473.38095	102.1
473.89084	109.3
474.29028	43.3
474.40091	81.8
474.42917	52.1
475.37711	11.3
478.1438	42.6
478.3056	90.8
483.38101	2622.6
483.47607	31.0
483.59875	19.3
483.72079	8.0
483.99045	16.2
484.37906	314.2
484.6951	55.7
485.30222	84.7
485.55817	38.0
486.28101	145.5
487.24734	51.4
487.30664	223.0
487.38541	67.8
487.54507	48.5
487.87512	56.0
488.29764	26.0
488.36694	42.1
488.98184	21.0
491.3916	22.5
494.22668	232.5
499.65146	24.0
500.85773	56.2
500.99561	143.9
501.08521	51.2
501.22449	89.5
501.27863	83.2
501.31921	148.2
501.3924	7310.9
501.5051	59.0
501.59494	42.2
501.66666	16.2
501.73688	5.1
501.85397	27.2
501.90591	50.3
502.01074	21.2
502.04849	8.0
502.15759	47.0
502.19974	66.0
502.34821	64.3
502.39496	1548.0
502.64212	105.3
502.68396	49.6
502.85919	36.2
502.95312	46.3
502.99957	21.1
503.07764	40.2
503.70181	18.6
506.35141	43.5
517.28082	67.7
518.53699	17.3
518.75189	97.2
519.07434	40.8
519.11523	34.1
519.40033	12880.5
519.55798	27.0
519.61609	31.0
519.76691	8.0
519.83649	20.3
519.92773	35.8
520.02679	15.0
520.0882	70.3
520.16791	65.8
520.20447	35.6
520.27551	37.7
520.33997	441.8
520.4068	1309.5
520.47894	26.1
520.62408	18.5
520.6781	77.2
520.78033	87.0
520.8291	66.5
521.00165	26.2
521.32819	46.3
521.35577	46.8
542.31464	22.0
556.2038	32.2
560.68896	21.1
715.67798	13.1
745.43195	20.1
837.93756	58.6
876.46698	15.1
904.52509	13.3
927.98712	24.1
991.96179	35.0
1027.05994	28.4
1058.35706	9.0
1168.25134	33.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IN2
PEPMASS=519.404334
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 84.0938; sirius atomic difference: 6C, 12H; buddy atomic difference: 6C, 12H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IN2
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IN2
SCANS=2905
ADDUCT=[M+H]+
EXACTMASS=518.39703373
FORMULA=N/A
SPLASH=splash10-01bi-0488890000-0f06b7df64bd47e2455b
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
155.1091	30.0
160.11948	35.0
161.13071	26.0
162.05032	49.0
163.1096	34.0
203.17982	26.0
204.02147	30.0
223.17302	44.0
233.14699	29.0
241.16531	26.0
252.94356	42.0
259.24368	29.0
285.18024	21.0
289.22772	78.0
291.23477	29.0
298.22916	26.0
302.79831	38.0
303.22662	29.0
329.28278	30.0
345.27414	26.0
347.2919	50.0
351.27545	18.0
353.28229	26.0
359.29367	26.0
372.29565	20.0
377.30746	22.0
387.31973	21.0
389.30441	23.0
399.33099	28.0
430.93338	17.0
431.9234	38.0
440.28937	48.0
441.74722	24.0
457.30243	41.0
464.20761	18.0
465.38147	24.0
473.31885	32.0
483.35144	23.0
483.38687	22.0
485.35037	33.0
485.40094	33.0
486.37347	20.0
501.36853	21.0
502.40555	23.0
503.33752	37.0
504.41016	19.0
517.34827	22.0
519.34436	64.0
519.37482	44.0
520.36609	53.0
521.33142	21.0
522.13672	16.0
522.60022	21.0
524.60626	22.0
541.49683	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IN3
PEPMASS=519.40448
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 84.094; sirius atomic difference: 6C, 12H; buddy atomic difference: 6C, 12H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IN3
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IN3
SCANS=2906
ADDUCT=[M+H]+
EXACTMASS=518.397179980469
FORMULA=N/A
SPLASH=splash10-0ldi-4779740000-83ea933813b58183db17
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
41.03813	256.2
43.05479	459.1
46.06524	122.1
55.0538	429.9
57.03413	125.0
57.05235	9.0
57.07103	457.0
57.29427	23.0
67.05506	233.8
69.07018	368.2
71.04717	26.5
71.08498	623.6
71.84698	33.8
79.05386	231.3
80.04763	68.5
81.06938	480.1
83.04694	75.4
83.08591	421.3
83.12571	13.0
85.0654	212.8
85.09669	38.3
86.09459	98.3
86.11504	12.0
87.04482	135.2
91.05447	149.9
93.07047	542.8
95.08684	512.3
97.06376	266.4
97.10095	131.7
99.0793	82.0
100.11073	31.4
101.05772	122.3
101.0976	169.1
104.10652	205.0
105.06873	192.8
105.10906	89.6
107.08641	232.8
109.0633	114.1
109.10106	455.9
109.51714	29.1
109.53014	8.8
111.04283	400.2
111.13185	21.1
112.98793	77.9
113.09379	154.5
113.23871	37.3
115.03608	89.5
115.81164	47.9
118.07856	175.0
121.09852	194.1
123.11552	271.0
123.5784	18.2
125.09322	60.3
129.05495	434.4
129.09341	17.0
131.06839	22.0
131.08572	326.2
132.08676	60.2
135.0759	163.2
135.12032	12.1
137.13191	456.1
137.23236	9.8
139.11015	161.7
139.38994	7.1
141.12689	440.8
141.16927	9.1
141.90997	9.1
145.10608	169.7
147.11516	231.7
149.13123	527.7
149.17114	15.0
151.10944	61.5
152.07108	82.3
152.11678	109.6
153.12622	81.3
154.04424	83.6
155.14122	20.8
157.10242	70.1
159.11844	296.5
159.15286	6.0
161.13148	333.5
161.74677	42.3
163.14827	626.2
163.19685	24.1
165.16031	84.4
167.10254	106.1
167.13863	45.6
169.10046	73.2
170.57059	7.9
171.09857	132.0
173.13086	152.3
174.13483	144.9
175.11285	61.7
175.14703	365.4
176.70732	33.7
177.08965	58.8
178.96181	121.4
179.14487	278.2
184.07262	486.3
184.31123	16.2
185.091	114.7
187.14404	175.1
189.15703	19.0
190.00485	176.2
191.13268	7.0
193.12024	138.5
194.01945	63.9
195.11716	68.4
199.04655	106.9
199.10889	124.4
199.1432	28.6
201.15805	68.9
202.96405	175.9
203.02377	10.0
203.1825	182.1
203.98624	57.0
204.18005	44.9
205.06453	68.5
205.15849	329.6
205.19284	58.2
205.45499	51.3
205.61163	30.2
207.14223	10.1
207.17403	245.1
207.22264	15.0
208.1144	39.9
208.21481	53.3
209.15569	202.4
211.15062	57.0
215.18378	51.2
215.95969	25.2
217.1588	85.7
217.97202	161.2
218.0103	11.7
219.65826	35.8
220.00177	30.1
221.15033	138.2
221.19196	84.2
222.03598	104.0
223.16766	66.1
223.19247	11.2
224.14954	61.0
225.05763	97.9
225.17726	114.6
226.02628	53.1
227.17531	38.7
229.15431	158.3
229.18712	203.1
231.08009	87.0
231.17154	131.5
231.20848	212.6
232.9879	152.5
235.16412	69.8
237.17657	174.2
239.17438	265.1
240.12201	82.4
241.17693	100.9
241.19287	146.8
243.2123	87.6
245.14972	36.5
245.22762	17.8
245.4319	12.3
245.99463	144.8
246.02728	13.2
247.16656	132.5
247.24359	51.1
248.24046	59.1
249.15053	29.2
249.18298	82.2
250.18649	293.2
251.16435	53.5
251.19574	161.3
251.24751	6.1
253.58334	10.0
254.65326	25.1
255.16417	27.0
255.21109	107.3
257.1463	141.0
257.19025	21.9
258.69257	37.0
260.05179	72.6
261.22079	26.0
263.07404	91.4
263.19934	145.6
265.19186	77.7
265.21216	203.3
267.20963	136.4
268.17923	28.1
269.14554	27.4
269.1839	25.0
269.22058	67.2
271.17273	121.0
271.20328	172.9
272.08835	58.7
273.19141	55.2
273.21774	36.5
273.2406	45.8
273.27252	11.2
273.40961	20.4
275.19983	129.1
277.08762	212.7
277.18033	36.1
277.21451	394.8
277.25961	12.1
277.64044	12.2
278.21228	148.1
279.22983	941.5
280.22626	24.4
281.05002	88.4
281.24011	43.0
282.03815	87.3
283.23871	16.9
285.18887	23.2
287.19803	317.3
287.2323	96.0
287.39194	48.5
289.15686	98.0
289.17444	64.0
289.21545	218.3
289.71304	9.0
291.22836	254.8
292.2294	98.7
293.13794	34.1
293.2464	308.0
293.2998	5.1
294.6568	26.8
295.21997	55.8
297.22128	143.3
299.23053	55.0
301.93173	107.0
302.80319	42.5
303.23315	153.1
305.24115	345.8
306.12988	169.1
306.21091	9.7
306.26251	54.1
307.13232	34.3
307.26254	91.8
307.31519	6.0
308.26776	73.9
308.89005	7.0
309.18817	52.6
309.24463	14.1
311.2363	69.8
313.25186	153.2
313.29208	133.2
314.28333	64.5
317.20319	74.0
317.24506	174.9
318.25153	27.9
319.26746	38.9
321.07819	94.4
321.33472	39.7
323.19574	199.2
323.21841	78.6
327.22482	31.6
327.26178	156.5
329.23929	177.8
329.28064	66.1
330.04459	8.2
330.25256	37.4
331.29102	24.7
332.13031	123.8
333.14334	33.6
333.27811	109.3
334.21518	114.1
334.23874	69.9
334.54248	256.3
335.16885	24.1
338.23972	64.2
339.22113	17.1
339.26797	52.9
339.30676	49.2
342.2739	38.8
343.26199	235.3
344.17453	74.2
344.98764	28.1
345.24655	113.0
345.27933	113.2
346.20764	47.8
347.1572	167.9
347.29324	176.2
348.19348	10.7
349.14581	58.4
349.24408	86.2
349.29004	132.3
351.26303	140.0
351.30103	131.1
351.37125	6.3
351.68582	34.0
352.2926	48.1
353.23965	19.0
353.28772	189.9
353.32513	22.0
355.25671	248.5
355.78671	23.0
356.29266	57.3
357.27875	365.7
359.29147	234.0
360.16656	10.6
360.92151	23.4
361.23557	52.5
361.2742	293.6
362.15182	107.0
363.28439	304.2
363.31808	105.1
365.28058	215.0
367.26309	496.6
367.28864	265.8
367.62497	18.2
367.70325	12.1
367.94516	38.1
368.11191	39.1
369.27856	727.4
370.27237	148.3
371.29572	582.1
373.2674	15.0
373.31024	99.8
373.46973	9.0
374.26898	183.3
375.28488	138.2
375.53009	24.9
376.24966	59.0
377.22842	33.5
377.26935	10.1
379.29007	89.4
380.17224	34.0
381.27078	8.2
381.30368	95.8
382.33804	44.0
383.29672	136.2
385.27066	201.0
385.3067	221.9
386.27899	76.6
386.31418	82.4
386.3551	39.1
386.60684	26.0
387.28781	423.5
387.64343	10.0
389.15604	67.6
389.27899	116.0
389.30411	100.4
389.33774	135.2
390.82666	94.0
391.27667	344.6
391.32922	131.1
391.35007	115.3
393.29449	479.5
393.35132	20.2
394.27725	113.0
395.12225	41.2
395.1926	71.1
395.29498	364.1
397.13263	65.2
397.3447	111.9
399.31152	116.0
401.10162	173.4
401.1933	6.8
402.2981	11.0
402.33752	5.1
402.91916	39.0
403.05881	36.2
403.28311	181.1
403.3266	73.2
403.3566	249.7
404.3598	19.3
405.20023	132.6
405.30045	1708.1
405.90564	28.0
406.30206	564.4
406.93161	63.3
407.27515	124.8
407.3157	233.0
410.16922	42.0
411.21945	25.0
411.32532	45.6
412.32718	10.0
413.30493	65.5
415.03085	46.2
415.229	103.4
415.28497	114.2
416.02979	120.6
417.26633	126.0
417.34097	205.6
418.30902	6.1
419.19101	12.0
419.38287	87.2
423.63492	24.4
424.78674	259.8
425.74545	28.2
426.42719	29.3
428.01514	26.1
429.34558	176.5
429.38959	12.4
430.36502	11.0
434.24091	59.2
436.2352	18.0
437.16971	56.5
437.33313	112.0
437.38422	105.5
438.37448	70.0
439.3876	116.1
439.87045	138.3
439.92688	6.0
440.81583	119.1
441.25031	20.2
441.37283	173.9
441.42929	9.1
441.46823	21.0
445.89713	103.5
447.35706	36.0
451.35181	106.5
455.34824	150.8
455.39084	219.8
455.67297	23.3
456.22989	180.2
456.27463	31.0
456.37326	59.0
457.30743	19.1
457.36682	69.1
459.24606	45.0
459.27661	96.6
459.37381	67.9
460.25537	117.0
460.38425	54.7
460.68991	27.1
461.35629	32.0
462.07043	50.8
463.21173	33.1
464.6839	20.0
465.37268	744.7
465.83966	13.2
466.36728	144.7
466.77301	18.5
473.11087	68.0
473.39432	139.5
474.1098	23.4
474.2738	23.4
474.70758	15.6
475.85892	99.1
476.31546	29.3
476.37454	109.1
478.13263	233.1
478.27066	111.1
479.30322	36.0
479.33749	18.6
482.367	36.3
483.38235	1397.8
484.21115	76.0
484.39288	156.6
484.5556	31.3
485.32144	39.0
493.78833	22.5
501.15375	59.2
501.18112	130.2
501.25571	23.3
501.29364	155.5
501.39026	2515.5
501.58267	16.2
501.70258	32.9
502.20355	25.2
502.34631	223.0
502.39896	170.0
502.46188	80.1
502.66501	14.6
503.26624	34.4
503.42938	13.1
503.89694	19.5
504.11633	36.3
513.22003	98.8
517.55139	16.5
519.13391	14.4
519.19672	11.8
519.30774	146.4
519.38196	1831.1
519.52026	8.2
519.6153	21.1
519.75757	23.2
520.11316	23.7
520.16522	59.6
520.29694	98.6
520.36084	468.0
520.70441	27.4
520.94788	37.3
521.85034	12.9
522.68762	19.1
549.9632	20.9
593.00159	8.1
625.2218	115.2
687.57635	27.3
820.14819	15.0
889.89008	6.2
995.87347	38.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IN4
PEPMASS=519.40448
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 84.094; sirius atomic difference: 6C, 12H; buddy atomic difference: 6C, 12H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IN4
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IN4
SCANS=2907
ADDUCT=[M+H]+
EXACTMASS=518.397179980469
FORMULA=N/A
SPLASH=splash10-00ri-3895240000-1432962fb9d3229ed0ec
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
41.03896	186.9
43.01824	54.7
43.05423	394.2
43.07842	12.0
44.04976	225.3
55.05392	399.9
55.08606	7.0
57.06926	283.6
57.09175	15.0
60.07924	170.7
67.05443	370.0
69.03352	287.0
69.06791	116.1
69.17781	10.3
71.08526	446.4
71.11362	10.6
72.50268	74.1
79.05502	57.0
79.88694	26.3
81.06927	575.5
83.08578	605.0
83.50977	49.0
85.09991	52.1
85.209	19.0
93.06862	331.7
95.08512	675.7
95.12958	13.4
97.0591	130.2
97.10078	1714.3
97.13734	19.1
97.26343	7.2
97.3664	35.3
97.39036	17.3
98.10541	45.0
99.04463	218.6
99.07889	327.3
99.98515	29.6
104.10679	226.4
105.07155	78.8
107.08543	476.5
107.11844	9.6
107.20064	20.0
108.08884	127.9
109.06384	137.1
109.10098	44.9
110.07047	118.4
110.10315	289.0
110.14281	14.2
111.0439	46.0
111.08054	23.4
111.11459	82.2
112.04566	183.9
112.09418	7.2
113.05708	124.6
114.81823	68.1
115.0407	63.0
115.07453	229.3
115.12119	8.2
117.95724	7.3
119.08532	248.1
121.06676	29.0
121.10081	442.0
121.14336	16.0
123.08176	211.2
123.11667	270.5
124.11806	217.0
124.16664	8.0
125.05701	203.7
125.09599	2217.4
125.15755	12.2
125.27404	16.0
126.09818	150.9
129.05019	54.4
131.08641	273.5
131.14394	8.1
131.37265	58.6
133.10059	507.7
135.08015	336.0
135.1147	402.5
135.16086	18.0
135.618	30.0
137.09331	213.3
137.13293	81.4
138.06612	218.1
138.12007	8.0
139.11157	113.1
139.67015	42.9
141.59915	9.0
141.86732	7.1
143.10904	103.7
144.1091	265.5
144.15735	14.6
145.06737	52.4
145.10077	705.0
147.06409	89.7
147.11847	382.5
147.16916	14.0
149.0992	9.0
149.13416	328.5
150.06123	102.0
150.09694	158.6
150.13559	43.4
151.11484	206.0
151.13988	43.7
153.09167	236.1
155.07176	56.9
155.10762	184.3
157.10173	250.2
157.14108	17.3
159.11662	216.1
160.75819	48.0
161.09348	25.2
161.12961	350.3
163.14787	305.8
165.09036	267.5
165.15742	68.0
167.02631	30.1
167.10796	167.0
167.14087	116.8
171.10182	3203.6
171.17197	14.7
171.24585	43.9
172.10304	134.0
173.09656	149.6
173.13289	277.6
173.61584	33.2
175.1134	76.9
175.14581	184.0
175.32919	11.0
177.08797	39.0
177.14476	102.3
177.16162	116.3
179.14365	131.3
181.12315	255.3
181.16223	75.8
184.07385	171.2
184.10727	41.2
187.14857	424.6
187.18231	31.0
189.12416	43.4
189.162	168.3
189.21443	8.0
190.16881	196.5
190.22171	8.2
191.17976	119.4
193.11996	138.9
193.15509	163.8
193.19244	436.4
193.25005	8.0
195.17557	191.0
197.12888	189.6
197.17986	10.0
199.14742	36.4
200.1201	71.7
201.16174	418.6
201.52518	14.1
203.14073	106.6
203.17799	195.0
203.21268	35.7
205.16133	258.0
205.19157	179.2
206.15552	53.8
206.99626	41.2
207.17281	151.1
207.34892	8.7
213.12117	108.6
213.16655	90.0
215.14099	134.3
215.1788	436.5
215.75867	8.1
217.15718	166.5
217.19165	405.8
218.00064	66.6
218.02797	8.0
219.13202	75.4
219.17249	257.9
219.22546	5.0
220.17914	25.1
221.11411	48.2
221.14749	326.1
221.18985	472.6
222.16235	119.1
223.16765	172.9
223.20242	63.2
227.14122	25.8
227.17773	302.9
229.15982	48.1
229.19252	510.9
229.41763	22.4
231.17619	109.7
231.21306	233.1
233.15787	58.3
233.18922	194.1
233.22237	72.7
233.50223	17.1
235.16685	72.4
235.20523	196.5
235.23776	81.1
235.25938	15.0
236.01736	90.0
236.27985	16.0
236.43941	49.0
237.03795	18.7
237.14728	139.7
237.1862	387.6
237.59879	34.1
239.16124	7859.5
239.24968	14.1
239.32359	66.1
239.42142	15.7
239.47574	118.0
239.53485	24.0
239.95145	13.2
240.00923	40.9
240.16766	191.8
242.19977	117.7
243.11853	53.5
243.21127	69.1
243.44664	7.1
245.18764	727.0
245.22513	87.0
245.83983	19.6
246.00273	102.6
246.19492	22.0
247.16611	74.0
247.20784	276.1
247.41899	7.2
248.24129	48.5
249.18016	153.5
250.18356	40.0
251.16362	33.6
253.94621	107.8
254.15981	49.1
255.16965	53.2
257.19034	74.0
257.22699	273.3
257.29379	5.3
259.16977	197.4
259.20297	265.6
259.23663	60.3
261.18323	169.3
261.24368	8.2
262.2576	87.8
263.19879	729.2
263.56351	8.0
263.60385	20.2
263.64371	39.1
264.19952	60.8
264.23126	67.0
265.17606	46.1
265.21234	88.8
265.44757	7.1
265.61835	32.8
265.67999	10.1
266.22766	6.4
267.16815	81.2
267.23038	254.2
269.14972	112.2
269.1907	110.1
271.20276	189.3
271.24203	95.7
272.20786	33.0
273.17172	91.7
273.22052	58.1
274.06195	227.1
277.16748	13.8
277.2168	304.4
278.2099	9.1
279.16779	26.6
279.22974	410.6
279.30112	16.6
280.21008	8.1
281.04984	108.3
283.20349	41.6
284.7854	52.0
285.25195	141.9
287.01538	106.0
287.10818	57.0
287.27322	51.5
289.21866	112.4
290.26724	109.5
291.15302	61.1
291.21207	56.0
293.22293	93.1
293.24463	60.1
295.09937	73.4
295.32779	18.3
300.19998	111.0
303.22903	1624.2
303.30109	86.7
303.76529	6.1
304.30679	137.2
305.24899	121.1
307.19043	199.9
307.28473	8.0
308.18759	14.0
309.20184	17.1
310.2576	35.0
311.26999	70.1
311.94165	7.3
313.21725	81.9
313.28824	2273.0
313.35599	20.2
313.38632	18.1
313.57104	43.2
314.05859	7.0
314.26883	129.9
314.29248	191.1
318.24481	75.5
321.23532	120.0
321.27539	196.9
321.3407	5.1
322.23904	38.1
323.2355	36.1
324.27115	38.3
329.28326	161.3
329.52121	17.7
330.24747	35.1
330.28375	154.2
330.36246	6.0
331.29623	522.1
331.56326	5.0
332.03198	66.0
332.12152	41.3
332.30533	83.0
332.37448	31.0
332.4567	20.2
333.27771	204.0
334.01199	18.0
335.93414	15.0
336.16479	153.9
336.23813	7.6
338.70361	274.0
338.76999	17.4
339.21408	37.2
340.16251	121.6
341.2923	10.9
343.26627	55.3
343.33624	10.1
347.2937	534.5
348.35321	93.6
349.25024	83.5
349.30319	53.4
351.07361	15.8
351.26874	74.7
353.75839	10.3
354.27393	36.8
355.26575	217.2
357.272	96.5
359.25491	340.1
360.26117	28.0
360.29178	85.2
363.26733	140.3
364.61475	8.0
365.14648	22.4
365.29187	212.8
365.36819	5.0
367.30438	206.7
369.28052	557.3
370.2796	150.9
370.8519	8.2
371.29181	256.7
373.26581	106.3
373.31525	76.5
375.25378	35.2
375.28516	15.2
375.31271	16.0
377.27905	172.6
377.35004	33.0
377.74475	23.3
378.89182	17.1
379.17618	23.5
381.27969	118.1
385.31082	108.6
387.10635	12.5
387.13354	8.0
387.28571	177.7
387.3298	187.1
387.98349	48.1
388.30099	74.2
389.29553	90.5
389.33847	488.6
389.41025	13.6
389.68518	38.6
390.33459	14.0
391.35303	20.4
392.15207	48.8
395.27579	565.6
395.67242	20.2
396.2804	36.4
397.32028	98.0
398.15256	112.2
399.27664	35.5
399.3204	78.4
400.24915	69.3
401.30923	14.9
403.28635	107.0
403.32474	212.2
403.35242	523.1
404.35782	177.0
404.40994	13.7
404.44995	8.4
405.2999	171.0
405.33844	89.1
406.02924	6.1
406.37085	84.8
407.18979	50.7
409.30734	50.6
410.12347	62.7
412.15115	92.1
413.85095	21.2
414.34586	131.1
415.32733	23.7
417.30008	31.3
417.42712	20.1
418.30945	86.7
418.57892	11.2
419.30765	141.9
419.97464	12.0
424.05707	254.5
424.13254	20.0
425.41577	85.0
430.86188	185.1
430.95636	13.0
431.32629	152.1
432.06882	45.0
432.31464	36.0
441.36484	134.0
441.41568	95.8
441.85318	22.2
443.26514	34.0
447.35611	405.8
447.43304	14.2
448.35852	123.1
455.26514	49.5
455.29633	50.1
456.33392	25.1
457.40338	133.6
459.37823	153.5
460.2428	96.0
460.28738	27.1
465.3696	453.8
466.37207	50.2
467.38718	17.0
469.38339	19.4
469.4913	30.5
470.23349	33.2
470.99545	36.7
473.30762	28.9
474.25275	193.7
474.4032	68.8
475.30923	28.3
483.38409	1213.5
483.58197	55.1
483.89749	28.0
484.28772	11.0
484.39114	51.0
486.75507	8.0
487.28012	21.8
487.32355	260.8
487.42279	16.0
488.28918	17.6
489.12607	69.9
490.24225	138.0
501.16214	67.8
501.39359	1185.8
501.8559	16.9
502.27444	12.1
502.39847	413.7
503.40125	98.0
504.12634	5.4
506.14877	60.6
519.02496	69.4
519.13147	37.0
519.16083	32.9
519.20215	87.4
519.29138	105.2
519.40131	7196.9
519.53656	63.0
519.58112	29.0
519.63123	18.1
519.72632	9.1
519.82941	34.5
519.93243	24.4
519.99731	39.6
520.099	41.3
520.19958	10.9
520.23309	23.3
520.26337	15.3
520.34589	196.0
520.40509	1083.3
520.54327	9.0
520.70184	15.2
520.77673	26.6
520.83685	16.1
522.22662	29.0
531.8869	40.0
673.34125	51.7
755.89594	21.5
886.4823	47.6
1157.10681	31.8
1185.87476	48.1
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IN5
PEPMASS=519.40453
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 84.094; sirius atomic difference: 6C, 12H; buddy atomic difference: 6C, 12H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IN5
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IN5
SCANS=2908
ADDUCT=[M+H]+
EXACTMASS=518.397229571533
FORMULA=N/A
SPLASH=splash10-0gc0-5879750000-d1f84c09e53232ccc832
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
38.96235	151.6
41.03899	182.0
41.06874	8.0
43.05437	191.6
43.07311	8.0
55.05339	153.0
56.0557	153.1
57.0342	199.1
57.06957	399.6
57.39393	48.3
59.05965	194.1
59.09161	9.7
60.08178	143.4
63.74314	28.8
67.05441	758.0
67.09902	11.8
68.05723	135.0
69.07105	499.2
71.08644	544.8
72.08814	246.4
72.12051	13.1
73.02804	190.1
73.06923	7.2
79.0547	298.1
80.31893	49.5
81.06972	1605.5
81.31779	48.5
83.04985	381.3
83.08542	630.8
83.57154	28.3
85.06365	76.6
85.10034	163.2
86.09566	127.8
87.0447	333.5
91.05423	166.9
93.06812	68.7
94.06491	10.2
95.08566	1517.4
95.2613	24.7
97.06454	68.0
97.10033	1006.7
99.07796	71.2
99.286	18.0
100.11378	21.1
101.05985	703.1
101.20036	7.0
101.39079	7.2
104.10689	531.8
104.15514	12.0
105.06949	230.3
105.11005	122.4
107.04951	54.0
107.08324	323.6
109.10076	235.6
109.13199	7.1
110.10329	112.6
111.0439	1260.6
111.07865	121.2
111.11569	332.6
111.30552	13.2
111.36545	52.0
112.04679	92.1
112.12064	202.0
112.14302	25.0
112.16134	5.1
113.09487	184.1
115.46621	35.7
117.06972	100.7
119.08557	23.1
121.06277	112.4
121.10171	641.0
121.16243	11.1
123.04611	142.4
123.08064	129.3
123.1155	117.1
124.12017	72.0
125.06101	240.5
125.09649	142.4
125.13008	141.2
127.0742	45.0
127.11076	189.4
129.0656	484.3
129.11765	16.7
129.54349	26.1
131.086	153.5
131.37181	56.7
133.09966	286.5
135.04205	138.4
135.11598	137.6
137.09718	348.0
137.12891	36.0
137.15111	14.1
137.36499	23.3
138.13307	119.5
139.07327	85.4
139.11137	189.8
139.15004	65.1
139.60695	5.2
141.09312	124.6
141.12288	63.2
145.10124	100.1
147.08089	57.1
147.11623	271.9
149.09387	188.1
149.13287	243.8
151.11212	40.1
151.14993	313.7
151.65358	43.1
152.11264	72.3
153.08638	76.8
155.1051	319.8
155.15527	10.0
157.0845	23.1
157.33568	42.1
158.10158	144.7
158.14061	8.3
159.02634	65.8
159.11472	95.6
161.13092	249.6
162.13687	82.1
163.11278	139.0
163.1488	301.3
165.09033	56.1
165.12636	172.0
165.16187	24.1
167.11317	31.0
169.10107	211.2
169.13628	18.1
171.0815	123.5
171.10449	256.1
173.12642	87.8
173.53334	5.1
175.14786	215.7
177.16658	140.6
178.12677	51.3
179.10703	67.6
179.14134	109.2
179.17934	191.1
181.15642	145.7
182.07886	86.0
183.06453	187.4
183.20691	44.0
183.73073	6.4
184.07137	680.6
184.13026	6.2
184.18254	13.0
184.24391	49.3
187.14798	66.0
188.02666	138.7
188.07086	135.8
188.11581	6.0
189.12303	92.3
189.16176	164.2
191.10695	111.6
191.14621	97.4
191.17596	13.0
192.02345	27.1
192.61382	52.4
193.12425	27.5
193.15738	31.8
193.19266	219.5
193.25395	5.0
193.88777	37.7
195.13901	78.0
197.03514	89.8
197.09741	190.3
197.13039	223.5
199.11049	194.9
199.12711	172.2
201.12585	143.1
201.16455	32.1
202.10881	62.4
203.17752	112.0
205.15437	230.6
207.1348	185.1
209.15527	193.6
211.14517	100.2
215.1778	216.2
217.14261	99.1
217.19557	318.0
218.05313	78.0
219.1377	291.5
219.2101	37.0
219.27704	18.0
221.15437	360.6
221.18431	78.0
221.22852	8.2
221.54352	23.1
223.14433	58.5
223.16924	816.5
223.22473	17.1
225.15681	173.6
227.15083	41.7
227.17676	132.4
227.77037	11.9
229.06207	217.8
229.14992	63.9
231.17116	109.3
231.19371	37.0
232.03516	22.1
232.17613	66.8
233.00615	20.6
233.15776	167.2
233.18976	31.8
233.23067	13.8
233.58957	29.6
234.22366	33.7
235.17131	24.1
235.20627	34.2
237.13438	103.8
237.18239	70.0
237.95378	45.4
239.12688	127.7
239.18092	105.9
240.17883	73.1
241.15436	135.5
241.35748	8.0
242.15945	136.5
243.1754	324.9
243.21408	172.1
245.15356	86.4
245.1852	328.3
245.22643	239.7
246.15703	10.0
247.23851	37.5
248.24017	29.6
249.17931	40.3
251.10719	102.9
251.18013	31.3
251.1989	133.6
251.24126	140.2
253.19023	81.1
255.20837	218.5
256.2131	117.0
257.18878	190.4
258.19724	20.0
259.16025	147.7
259.19894	37.6
259.24283	141.7
259.41144	35.6
259.44254	9.1
259.77884	25.4
260.21048	28.0
261.22006	141.4
262.46481	23.3
263.07928	19.0
263.19766	304.5
263.23203	81.2
263.28238	20.0
264.07867	45.4
264.2421	53.5
264.89951	81.3
265.20285	520.2
265.27161	13.1
266.21777	67.2
267.17883	29.0
267.21231	139.5
269.1861	76.1
273.02557	33.9
273.18457	55.9
273.22543	65.8
273.2493	99.1
275.19882	142.4
275.23157	70.4
276.08157	145.0
276.09775	95.2
277.0899	281.9
277.21289	82.4
277.43317	9.1
277.90289	10.5
278.18008	27.5
278.22385	48.4
279.17123	106.5
279.2316	481.1
279.49908	25.5
280.23462	182.9
281.05414	63.9
281.18781	15.4
281.22263	20.3
281.26346	15.2
282.04654	139.3
282.09808	10.0
283.20493	168.3
284.17505	111.3
285.18741	29.1
285.2178	140.5
285.25049	179.4
285.33728	5.0
287.09204	123.3
287.20325	215.2
288.11752	96.6
289.21426	241.0
289.24539	93.0
291.15942	23.1
291.22974	202.2
293.18732	55.1
293.24457	449.9
294.24854	95.3
294.3002	8.0
295.18341	46.4
295.23129	101.5
297.25861	209.0
301.20355	27.5
301.25467	111.5
303.19162	87.9
303.22656	159.0
303.73056	34.5
305.12067	107.7
305.24112	244.5
306.12021	72.0
306.16464	109.0
307.1889	53.8
307.67178	52.5
309.2063	42.5
309.23495	73.2
311.68646	28.6
313.20999	57.5
313.25467	122.0
313.28448	186.1
314.24356	76.7
317.89725	63.4
318.11914	33.1
319.09158	26.2
319.25845	309.9
320.01141	16.5
320.8757	60.5
321.20496	35.9
321.28464	24.0
324.06522	23.3
325.2117	98.2
325.24994	280.7
327.22733	62.2
327.26688	154.3
329.2829	121.1
329.82419	25.7
331.25961	344.2
331.34799	12.0
332.26932	198.1
332.30988	29.7
332.34784	5.1
333.14542	128.0
333.21237	190.0
333.24036	175.8
333.2757	139.4
335.16055	384.8
335.22314	177.1
336.73773	18.0
337.2695	211.9
339.23413	88.6
339.26624	221.4
339.32718	24.3
341.24625	126.6
341.28128	166.2
341.32242	23.2
341.54102	59.6
341.86224	47.4
341.93973	28.2
342.91754	22.3
343.26086	267.7
343.56653	43.0
343.92288	26.1
344.14862	35.0
345.23331	22.0
345.28012	339.5
345.3443	116.0
347.25592	155.8
347.29254	174.7
348.21552	67.2
349.14062	28.0
349.1976	168.1
349.23981	59.6
350.74686	33.4
351.14529	154.5
351.2688	26.3
353.24673	122.3
353.28619	307.0
353.74402	93.0
354.31277	11.0
355.26505	554.6
355.44543	26.1
355.60312	8.1
357.24149	107.5
357.28204	347.9
358.58658	35.2
359.254	52.8
359.29059	102.8
360.29779	136.0
360.3732	9.3
361.18045	11.8
361.26929	148.4
363.1713	32.0
363.27499	221.1
367.26694	219.0
367.29254	80.2
367.32404	23.1
367.79178	32.4
368.29187	34.5
369.27777	685.2
369.31372	190.1
369.34167	107.1
369.66727	29.4
370.2825	40.5
370.60599	52.5
371.29504	359.7
371.85373	33.9
372.1528	31.0
372.58243	7.0
373.23615	87.7
373.26721	210.1
373.30365	241.8
373.34125	154.0
374.28271	26.4
374.31619	240.8
374.41721	9.0
375.28671	169.0
376.28741	42.4
377.26505	333.1
377.30402	122.7
378.2829	94.0
379.15421	164.1
379.29666	56.0
379.70456	16.0
380.22879	114.1
380.31467	5.0
381.27325	159.3
381.31351	72.2
381.8013	17.2
382.29126	50.0
383.29871	365.2
383.36578	10.0
383.39304	8.0
383.86301	38.3
385.27261	113.9
385.31171	326.6
386.27902	100.1
386.31467	225.1
387.28986	320.9
387.38657	9.4
387.9061	16.1
388.99622	43.9
389.2713	42.2
389.30109	105.2
389.33743	460.3
390.26129	140.9
390.32339	13.2
391.28394	1009.2
391.3551	221.3
392.28918	59.0
392.35742	85.3
393.29993	398.8
395.28668	235.2
398.22827	166.6
399.28671	100.5
399.32538	18.0
399.35345	55.4
400.09714	29.1
401.29068	90.8
401.8728	40.2
403.28772	105.0
403.35803	219.7
404.32452	100.3
404.3717	8.0
405.21948	119.0
405.29697	1432.2
405.3606	125.7
405.53738	60.0
405.61108	28.5
405.74637	39.5
406.12433	29.6
406.28558	16.2
406.93033	185.7
407.27036	206.1
407.31036	161.2
407.36472	10.1
407.60962	55.0
407.7688	49.9
407.92563	21.5
408.72604	108.7
414.08774	177.1
414.15073	13.2
415.02518	33.4
415.27765	47.0
416.16342	30.2
416.72403	25.1
417.32889	70.5
418.25174	10.0
418.37405	31.1
419.31714	850.5
419.41177	9.2
419.71808	53.2
420.31894	110.1
420.37378	11.0
421.28882	81.2
423.00937	20.0
423.32883	43.5
424.85681	61.0
425.30124	103.2
425.32419	117.0
425.3902	7.1
427.20544	124.7
429.22604	53.6
429.34467	134.8
431.31177	110.6
431.36877	146.7
431.41852	11.0
433.24603	72.4
433.32755	85.0
437.34131	53.5
437.37042	150.0
437.97266	103.1
438.13409	20.0
438.84009	41.5
439.35712	151.1
441.36935	289.0
441.49509	33.2
442.37238	15.0
442.77472	47.1
442.9577	22.3
443.24374	69.0
445.27353	15.4
446.27371	147.8
447.29517	68.5
447.35941	153.5
448.30042	195.3
448.37149	49.1
449.31961	118.5
451.30399	6.2
455.26175	147.1
455.38507	310.1
455.88089	15.1
456.20023	14.2
457.37122	6.4
458.29156	72.7
458.33319	10.2
459.17953	92.7
459.39166	43.3
460.25256	185.6
460.33188	40.0
461.36212	27.2
463.22314	143.0
465.37073	1675.5
465.58499	14.7
465.63693	22.1
465.75537	27.1
465.95981	14.0
466.1246	66.2
466.30557	26.1
466.37228	256.4
466.71078	34.0
468.2345	24.8
469.36273	104.9
470.19565	34.8
470.42944	7.0
473.25406	76.1
473.78122	58.1
474.40173	228.6
474.58704	28.1
474.70825	11.3
475.28369	61.3
478.13556	50.6
478.26385	93.6
479.13058	132.2
479.25888	67.2
479.32611	6.0
482.7142	132.1
483.25748	90.2
483.38147	1704.2
483.48068	18.0
483.56113	13.1
484.38635	378.2
485.18362	64.3
485.21515	118.3
485.28317	5.1
485.36127	117.9
486.24118	52.0
487.28656	91.6
487.31561	93.1
489.26733	17.6
492.42603	18.1
493.32645	16.2
501.24258	154.5
501.29153	119.3
501.39288	4508.4
501.57153	17.2
501.88699	33.1
501.94824	17.8
502.11905	23.5
502.33292	95.0
502.39798	340.4
502.50266	14.7
502.8317	15.4
503.3989	82.1
503.75189	10.9
504.06174	13.0
514.20013	19.8
519.14307	73.0
519.22083	98.9
519.27167	200.5
519.30524	270.7
519.40021	4090.5
519.49774	24.1
519.68677	32.2
519.84204	57.5
519.95068	76.0
520.01178	14.2
520.03558	15.1
520.24982	156.0
520.33942	558.4
520.36212	305.3
520.40625	379.3
520.51019	5.2
520.60669	67.0
521.60693	16.1
521.82129	5.0
521.87903	29.1
533.64722	10.9
548.39935	30.9
581.37286	40.1
684.65302	14.7
800.92834	47.9
814.95538	89.8
830.35309	11.9
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IN6
PEPMASS=519.40453
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 84.094; sirius atomic difference: 6C, 12H; buddy atomic difference: 6C, 12H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IN6
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IN6
SCANS=2909
ADDUCT=[M+H]+
EXACTMASS=518.397229571533
FORMULA=N/A
SPLASH=splash10-0gb9-3798540000-89bde77a24fae0601f06
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
26.54036	49.4
41.03772	33.8
43.01718	71.9
43.05336	23.3
44.04951	258.4
45.03303	38.3
46.06436	178.2
55.01749	67.9
55.05474	644.5
55.22082	43.4
57.03264	81.1
57.07026	520.5
57.09975	8.0
58.07368	103.3
63.94992	21.0
67.0549	760.1
67.24701	9.8
67.70553	25.8
69.07043	410.4
71.08581	513.0
71.1316	7.6
75.04469	129.0
75.44567	20.3
79.05357	238.7
81.07025	476.7
82.07166	58.9
83.08589	854.5
85.06488	373.7
85.10001	86.0
85.19629	33.2
87.0466	166.9
88.9772	134.1
89.0096	5.0
89.06089	14.3
93.06811	160.9
95.08421	904.3
97.10016	234.3
99.04508	273.0
99.08043	647.9
99.10728	20.1
99.44316	6.1
100.11218	267.5
100.16579	10.1
104.10675	1068.1
105.07014	279.9
106.16631	26.2
107.08559	33.2
107.11798	18.0
109.06339	92.4
109.10014	495.1
109.13937	8.0
110.58649	21.1
111.04411	67.2
111.08112	247.3
111.11539	141.2
111.70832	24.7
112.11666	28.4
113.05736	179.5
113.09619	141.2
113.12416	8.0
113.34959	29.1
115.03701	55.1
117.06769	53.0
119.08601	179.1
121.06375	185.4
121.10074	126.2
121.32722	24.0
123.04309	30.8
123.08122	94.9
123.1168	740.3
125.05239	84.5
125.09251	250.7
126.09699	66.3
127.0735	119.0
129.05121	179.2
132.08908	54.0
133.061	106.6
133.10324	111.1
135.11649	70.1
135.8893	22.5
137.09769	238.0
137.13165	276.8
138.13716	171.5
139.11183	153.0
141.088	118.7
141.41328	10.1
143.10602	30.4
143.44279	51.0
147.0834	248.7
147.1134	133.9
149.09302	181.6
149.13081	355.9
150.10011	212.7
151.0762	78.0
151.1109	229.0
151.12746	99.0
151.14481	113.0
151.74115	58.0
153.12474	121.8
154.3983	29.7
157.09969	147.6
159.08272	17.1
159.11575	272.3
159.42952	28.2
160.11987	194.3
161.04373	201.7
161.09325	84.6
161.13216	326.6
161.38942	21.1
163.11751	90.9
163.14844	137.9
163.17567	13.1
163.32149	11.4
165.12643	95.0
166.09018	142.5
167.10452	193.6
171.07912	137.1
171.10904	299.5
172.00157	25.1
172.13911	33.0
173.13083	620.5
173.19974	6.0
173.84061	58.1
175.10837	58.0
175.14723	232.3
176.15021	133.7
176.79092	20.6
177.0921	74.7
177.12976	31.1
177.16702	106.4
179.14317	497.9
179.17749	139.4
180.18361	27.2
180.978	79.1
181.11861	147.0
181.16756	5.4
183.11578	317.5
183.16422	16.6
184.0743	457.0
184.27715	13.4
185.09474	54.7
185.13216	225.7
186.01839	10.1
187.00407	101.3
187.03229	10.8
187.14702	503.1
188.11244	111.8
188.14613	13.2
188.9946	62.0
189.15961	267.1
190.34717	65.8
191.10799	57.8
191.14259	407.0
191.19992	10.4
193.15453	206.2
195.13728	99.1
195.17377	186.8
195.24127	7.0
196.01973	126.0
199.14832	99.1
199.41339	18.0
201.16296	51.9
202.99506	176.3
203.14301	439.2
203.17245	127.1
203.21243	9.1
203.51477	24.1
204.18068	53.5
205.15602	100.0
205.85313	12.1
206.0329	49.3
207.04303	138.2
207.0665	280.8
207.13496	229.2
207.20891	232.0
208.96875	23.2
209.13092	130.8
209.14848	97.3
209.19124	59.9
210.02528	31.2
212.95428	33.1
213.16083	142.8
215.10561	226.0
215.17722	305.0
217.09009	88.3
217.11629	51.2
217.18672	67.8
217.97208	102.6
219.13173	38.4
219.1723	122.2
219.21056	74.0
220.05237	222.7
220.11186	7.0
221.07684	59.9
221.11865	64.4
221.15097	711.8
221.23064	7.5
221.72287	52.8
221.85988	41.1
222.16008	29.9
222.23421	78.2
223.12738	22.5
223.16805	259.4
225.16183	346.1
225.21498	8.5
227.03415	68.0
227.12762	63.6
227.17438	49.4
228.1254	75.0
229.15456	51.1
229.19684	6.0
230.11395	105.0
230.19984	212.4
230.25627	10.0
231.17493	316.2
233.14964	192.1
233.18192	72.0
233.22258	221.9
233.27928	10.1
233.31642	23.0
233.70451	46.1
234.06857	341.5
234.13647	202.2
234.18571	11.0
235.06898	58.7
235.16862	182.1
235.20593	15.1
236.04459	95.8
237.10426	20.5
237.14088	141.3
237.18417	440.4
237.25003	8.9
239.17894	81.0
239.41243	12.2
240.05153	15.5
241.19128	159.8
243.17256	298.4
243.21463	114.8
244.05212	130.6
244.17923	23.4
245.15234	447.2
245.18732	147.8
245.2254	401.1
245.38712	17.2
246.15703	54.0
246.18991	38.7
247.16277	110.1
247.23866	30.4
247.37181	5.1
247.96645	9.0
248.07806	74.8
249.12685	72.1
249.1507	25.0
249.18869	243.3
249.25464	42.2
250.14905	76.3
250.19565	5.0
251.15671	108.1
251.19775	466.4
252.08034	115.5
252.6098	26.0
253.19235	288.6
254.16035	80.1
255.16515	152.2
257.19263	26.5
259.16693	421.0
259.23764	126.9
259.31946	16.0
261.15848	32.8
261.18518	170.4
261.21271	98.8
261.26071	24.0
261.77774	91.1
262.082	46.2
262.22809	23.0
263.20059	418.9
263.23306	115.7
264.19052	99.1
265.21802	203.0
267.07446	48.5
267.15671	93.5
267.21341	361.2
267.7648	12.1
269.19168	25.1
269.22443	58.3
269.81729	10.0
270.61163	16.3
271.20578	215.3
273.18387	75.1
273.21982	53.9
273.25476	153.4
273.72137	40.2
275.20312	81.5
275.23608	164.3
275.26596	28.0
275.35202	62.0
275.54041	71.2
276.14893	20.3
276.20609	58.4
276.24139	69.0
277.2149	468.7
277.75778	25.0
278.08942	84.4
278.14139	5.2
279.16217	96.0
279.22974	656.0
279.45273	20.5
280.21179	124.6
280.23199	132.0
280.40842	31.4
281.05045	509.5
281.23013	53.7
281.6312	30.6
282.05148	28.1
283.20053	150.7
283.23618	167.0
284.2106	54.1
285.22144	133.3
286.22513	22.0
287.93091	27.5
288.23489	20.2
289.21579	67.0
289.25543	101.4
289.27856	68.3
290.11066	60.3
290.18649	51.3
291.18875	55.1
291.23178	472.5
291.43781	9.0
292.2294	58.0
293.18582	39.3
293.20944	116.3
293.24731	186.0
293.40631	20.0
293.8139	56.3
294.24612	31.1
294.85034	34.5
295.2355	107.1
295.67291	45.5
296.74542	16.2
297.04648	92.9
297.08124	71.1
297.26682	17.4
298.0799	98.8
298.1163	11.6
299.05017	75.0
299.23148	60.6
299.27286	43.1
300.0795	42.0
301.2023	125.4
301.25024	200.2
301.28201	83.7
302.13287	82.8
303.22751	72.7
305.14102	118.0
305.24661	427.1
305.86008	22.3
306.12537	292.9
307.13196	223.7
307.21039	8.1
307.2619	162.0
309.2572	95.0
309.29391	6.2
310.2536	76.5
311.19666	152.3
313.2449	17.0
313.28482	102.1
314.01044	9.8
314.41589	56.1
315.22906	140.0
315.26797	271.1
315.30219	82.7
317.25409	329.6
317.44766	75.4
319.06329	63.0
319.18832	151.1
319.23209	51.4
319.26041	430.3
319.31812	7.1
320.26645	33.8
321.24774	47.8
321.27496	129.9
321.34247	29.8
322.24545	25.0
323.1575	48.0
325.19528	99.5
325.25226	258.2
326.2106	21.6
327.23083	69.8
327.26462	168.4
327.97015	27.1
329.15436	27.8
329.24985	52.0
329.28397	153.1
330.16458	179.8
330.28009	29.8
331.16348	548.3
331.22809	68.0
331.26736	93.2
331.29974	94.8
331.35443	14.0
331.81784	17.1
332.02582	24.3
332.16925	367.1
332.22415	17.9
333.16879	70.0
333.21347	38.1
333.27826	460.7
333.33789	30.4
335.2572	140.9
337.14758	64.7
337.22391	76.6
337.28159	150.9
339.2196	61.3
339.26752	216.2
339.33371	8.1
340.26324	31.0
341.01566	77.3
341.2478	175.3
341.27438	201.2
341.3353	16.2
341.36102	9.0
342.0206	32.2
342.25439	30.1
342.30771	60.6
343.26605	296.1
344.80215	40.9
345.14621	41.0
345.23331	31.1
345.27496	275.7
345.34329	10.0
346.27789	197.1
346.63538	27.5
347.2908	365.1
347.39496	8.0
347.61731	19.6
348.16788	68.7
349.23953	6.4
349.31021	121.3
349.47961	20.1
351.19485	57.1
351.26544	61.4
351.30798	166.2
351.37817	8.0
352.7179	42.1
353.18103	22.4
353.24377	371.9
353.28021	154.5
354.13889	115.2
355.26358	443.8
355.33508	109.1
355.57809	48.5
356.26352	9.1
357.237	164.1
357.27377	138.8
359.25793	276.1
360.25177	32.8
360.29379	33.6
361.22791	37.2
361.26779	122.7
361.30481	52.0
362.23758	13.3
362.33688	15.3
363.18338	42.2
363.27673	172.3
363.35699	6.8
364.2789	40.0
365.12909	33.9
367.26306	254.5
367.89981	26.7
369.27682	355.8
369.31262	104.4
369.40097	26.4
370.21683	30.3
371.23517	53.7
371.29489	56.1
371.33273	179.0
371.46832	13.7
372.02795	37.2
373.26083	38.1
373.30222	184.4
375.25339	23.7
375.2822	176.6
375.32251	221.8
376.28436	109.1
377.20914	73.3
377.26215	151.1
377.2854	220.8
377.33521	125.3
378.3447	139.3
378.39145	12.1
379.28436	45.2
379.82925	44.0
381.27771	307.0
381.32596	16.0
382.27048	30.8
383.28937	325.4
384.29495	114.0
384.35388	7.2
385.26807	64.4
385.30948	504.0
385.69742	33.1
386.22028	147.1
386.2782	175.0
387.29373	131.8
387.32004	126.0
387.35434	70.0
387.87302	47.0
389.26404	108.2
389.3378	864.5
389.42239	6.1
389.67081	36.5
390.03375	20.6
390.2532	16.0
390.34473	129.6
390.89468	43.7
391.26331	92.6
391.28143	53.8
391.35458	106.9
391.66281	42.1
393.24521	83.0
393.29489	125.7
395.28601	152.2
395.94141	8.1
396.28748	46.1
399.29111	57.3
399.3215	26.0
400.27402	44.3
401.30353	146.1
401.32382	68.7
402.30652	35.3
403.27878	170.8
403.32043	110.3
403.35638	252.1
403.84821	23.0
404.14963	13.6
404.2887	42.1
404.35153	44.2
405.24646	39.1
405.30099	271.8
405.36005	57.3
406.36969	171.4
406.93219	76.7
407.15366	57.4
407.2742	83.2
407.31772	91.4
409.30106	23.9
409.34579	17.0
409.73312	43.4
413.33777	36.1
413.7554	52.1
414.95837	42.2
415.03772	99.7
417.28592	162.6
417.32263	37.4
417.37253	476.0
418.24023	118.3
418.28207	117.4
418.37372	76.6
419.22388	16.0
419.31625	394.3
419.3873	108.0
420.28845	41.4
420.31552	82.8
420.43228	11.8
422.82309	37.0
423.32144	87.7
425.63092	24.1
427.35501	31.2
429.31458	81.3
429.52826	29.6
430.24304	112.1
431.06479	25.0
431.31375	235.1
431.35818	26.7
432.23618	57.0
432.83597	7.3
433.27444	67.9
436.72229	38.3
437.08368	14.3
437.37747	106.1
439.35541	39.8
441.31564	60.5
441.36832	250.4
442.28473	39.5
442.87723	8.3
443.01743	83.8
443.28436	114.2
443.32419	107.1
444.48187	81.0
445.31827	81.6
447.22791	46.0
447.36206	470.0
447.4342	7.1
449.34012	100.7
454.73285	53.2
455.38223	401.0
455.45789	14.0
456.14093	13.1
456.23102	69.9
456.38608	52.3
459.65329	9.1
460.2562	15.8
461.25821	83.1
462.29639	34.2
463.34845	48.1
463.86209	49.3
465.11615	59.4
465.36996	1521.2
465.47964	14.2
465.77228	31.4
465.98245	13.0
466.25537	13.2
466.37619	253.2
466.45441	23.6
467.34219	45.3
468.2876	64.9
469.35962	93.1
473.31497	110.2
473.36066	31.2
473.40604	23.5
473.70874	30.0
473.76474	18.8
475.25455	59.7
475.28433	67.0
476.25769	131.4
478.30161	9.6
479.10794	9.8
479.27551	358.6
479.37955	11.0
479.46457	38.4
482.83353	62.4
483.07086	33.1
483.33273	52.5
483.38028	2023.4
483.62497	26.3
483.74506	26.7
483.89465	28.7
484.04825	18.8
484.38614	357.1
486.23364	16.4
487.26779	38.4
487.31165	304.6
487.3768	43.8
487.73132	155.2
487.80322	20.3
488.00278	5.4
488.26782	24.0
488.30624	21.3
490.46808	8.3
491.05182	32.4
491.16345	44.3
501.29379	114.0
501.39249	3814.3
501.48157	12.1
501.68298	41.7
501.97925	49.0
502.10394	27.1
502.25201	16.1
502.29907	59.3
502.34164	21.4
502.3992	885.3
502.55057	19.6
502.7511	26.9
506.92682	32.3
515.08325	159.1
515.16998	8.0
519.13202	21.0
519.25635	89.7
519.2879	79.5
519.40112	3670.1
519.67889	19.3
520.30225	146.7
520.34003	447.0
520.40082	164.8
520.44763	118.3
520.50385	19.1
534.38617	47.4
535.23883	56.5
536.67145	14.0
616.99811	117.2
617.08417	6.4
760.24597	52.7
877.87439	13.4
1032.37744	29.4
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IN7
PEPMASS=519.40453
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 84.094; sirius atomic difference: 6C, 12H; buddy atomic difference: 6C, 12H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IN7
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IN7
SCANS=2910
ADDUCT=[M+H]+
EXACTMASS=518.397229571533
FORMULA=N/A
SPLASH=splash10-0uyi-3779650000-3a1ce6174c154421b214
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
33.09112	48.6
43.0189	106.7
43.05391	245.3
46.06698	105.1
55.05551	284.3
55.08133	5.0
57.07101	469.1
57.0997	15.1
67.05396	325.8
69.06975	165.0
71.08535	46.0
74.04613	189.7
74.09627	219.5
79.055	84.1
81.06966	747.0
81.10271	18.0
83.01167	20.1
83.0495	130.2
83.08564	245.5
84.08835	85.9
85.06523	54.4
85.10047	122.7
86.0949	36.7
87.04312	230.2
88.05077	77.1
91.05201	40.2
91.96017	34.1
93.07113	280.0
95.08562	787.5
95.22678	20.3
96.08886	218.6
97.06316	149.9
97.09993	120.0
97.54032	33.6
97.60107	36.3
98.98211	264.1
99.0312	16.0
99.07875	60.5
100.10968	217.7
101.02034	114.1
101.05987	228.3
104.06049	48.4
104.10518	317.5
105.06982	227.4
107.04736	129.0
107.08453	345.8
107.11431	21.3
109.09966	379.0
111.04274	176.7
111.0816	60.7
111.38503	22.0
111.50993	35.0
113.05798	59.2
113.09516	227.5
115.03724	177.2
121.10245	341.3
121.133	17.8
121.48869	14.1
123.07908	317.8
123.11488	227.1
123.35037	45.6
125.09837	136.1
127.07569	140.0
127.11134	173.8
127.30066	64.3
129.06558	329.8
129.10454	18.1
131.0834	291.2
131.12823	13.0
133.09875	48.0
133.48055	8.4
134.09962	29.3
135.07965	224.8
135.11642	263.4
135.67122	61.0
136.07849	20.7
137.09637	108.2
137.13048	375.4
137.16956	14.1
139.01543	26.1
139.1076	76.8
139.15172	66.6
141.12564	164.2
144.08856	66.4
145.10159	152.2
145.13121	9.5
147.07684	376.0
147.12767	14.0
149.05833	99.9
149.09276	15.2
149.12982	182.0
151.14587	33.9
153.09203	57.4
153.13004	160.2
155.06978	111.3
155.10779	64.0
155.28966	22.4
156.46649	31.4
157.12007	82.2
159.11685	312.6
161.13326	130.0
161.16417	11.0
163.14784	114.3
165.12422	51.4
165.32961	25.0
167.10687	452.2
167.14268	184.7
168.00731	52.4
169.09967	68.3
171.10399	196.9
173.13144	167.2
173.23595	49.9
175.14575	309.2
177.12756	423.1
177.16301	284.9
178.12677	141.7
179.14407	37.0
179.17921	92.2
181.12254	261.0
181.77051	12.2
183.12358	104.6
183.2113	96.6
184.07285	1634.4
185.0703	72.2
185.0977	24.6
185.12953	125.9
187.01697	67.6
187.10945	97.8
187.14548	73.4
189.12279	26.9
189.16409	288.3
189.22917	7.1
190.40749	10.0
191.14377	232.5
191.20808	8.2
195.09898	15.6
195.13617	509.8
195.19237	13.2
199.11081	85.6
199.14491	159.8
199.99602	23.8
201.12292	100.0
201.16411	260.8
201.19751	21.3
203.1059	105.5
203.17639	56.1
205.15794	413.1
205.19141	322.0
205.24728	5.2
207.11444	167.2
208.46088	17.2
208.92973	129.4
208.97322	6.1
209.15535	385.4
209.21576	153.0
210.15016	64.7
210.19121	65.5
213.16467	212.4
215.18555	44.3
215.83685	18.5
216.14864	86.1
217.15393	229.3
217.20297	46.9
219.06088	54.1
219.13857	201.0
219.1711	196.1
219.47296	31.2
221.05197	71.1
221.08629	124.3
221.1297	5.0
221.15044	296.4
221.22797	21.5
221.25395	39.0
222.14384	41.2
222.16003	52.2
223.06166	182.9
223.16568	442.3
225.15771	296.3
227.17714	143.7
229.14873	41.2
229.19188	76.4
231.16795	212.5
231.21387	264.1
231.55081	253.8
231.61102	12.2
232.05028	183.4
233.1604	5.1
233.18961	134.7
234.06992	50.6
234.15524	61.0
234.23282	30.7
235.16908	192.4
235.32664	23.9
235.53554	17.4
235.88814	42.4
236.01591	133.8
236.24709	34.2
237.12442	25.3
237.16136	130.0
237.18436	122.4
237.79462	38.7
239.17685	265.6
240.23149	109.4
241.15999	249.2
241.19611	132.8
242.15785	48.1
243.17017	141.1
243.20564	99.7
243.2359	17.0
243.36607	56.0
244.20682	131.3
245.18449	28.0
245.22958	145.2
245.54726	239.3
246.04877	40.9
246.18983	42.1
247.1188	21.1
247.16995	91.4
247.20511	54.4
247.24144	33.5
248.17076	103.7
249.16025	69.9
249.38121	26.0
250.26616	9.2
251.14378	81.9
251.16742	75.4
251.20074	187.3
252.15594	72.4
253.19875	39.8
253.70605	52.4
253.73387	5.2
256.23343	96.6
257.19223	29.7
259.19934	134.9
260.21136	132.3
260.40134	37.2
261.09201	15.0
261.17792	61.3
263.19818	65.3
263.22913	12.9
263.82452	23.9
264.24258	49.0
265.0459	18.0
265.08017	56.0
265.15311	42.2
265.2052	59.3
265.58325	18.5
265.73117	50.0
269.16946	44.3
271.20285	83.7
271.23859	102.6
272.17578	33.1
273.22308	18.4
275.15686	30.0
275.19333	67.0
275.22574	65.9
275.27036	75.6
275.88885	29.6
277.05139	57.8
277.06619	32.5
277.21475	451.1
279.2359	538.6
279.29758	6.4
279.70337	37.1
279.82538	16.9
280.23267	138.7
281.05069	47.5
281.22519	45.4
283.16348	160.1
283.23825	17.1
283.45114	48.2
284.246	211.7
285.20972	63.1
285.26437	132.9
286.05521	63.1
289.18076	46.8
289.21234	93.3
291.01501	32.0
291.19046	63.9
291.23352	164.0
293.24283	248.3
294.24847	178.4
295.2016	99.3
297.17108	57.3
297.21246	10.1
297.76462	13.0
298.21991	44.2
298.25089	33.0
299.18558	91.9
299.55701	49.1
299.7785	19.8
301.25064	229.7
302.21606	34.5
302.24142	7.4
303.13541	118.0
303.19202	95.4
303.23236	272.5
303.58978	15.6
303.75278	12.0
304.14691	57.2
305.24597	149.3
305.89041	17.0
306.02423	15.6
306.24777	30.7
306.82812	14.7
307.25427	225.2
307.54825	69.3
308.12802	44.0
309.25696	23.2
309.42258	22.7
311.19803	99.3
313.25143	72.1
313.28183	30.8
313.56494	38.6
315.23233	114.8
316.08044	39.8
316.1445	65.3
317.24683	152.2
317.28259	55.4
319.18921	81.1
319.26123	204.5
320.13879	10.0
320.26868	195.9
320.59824	108.1
320.63086	16.1
321.19888	201.0
321.25351	41.1
323.13342	41.6
323.23245	29.2
323.27206	209.5
323.3364	10.7
325.56244	18.1
325.65225	18.5
327.23068	181.0
327.26416	303.1
329.28986	164.7
331.19281	185.0
331.2496	170.8
332.13998	49.2
333.24207	36.7
333.2793	94.4
334.23553	5.3
335.23566	205.8
335.29443	141.3
335.64072	10.3
337.23776	264.7
337.27979	45.2
339.0307	157.3
339.17889	134.4
339.26752	421.1
339.34106	5.3
339.94592	46.2
341.00766	13.0
341.1622	194.1
341.24933	194.8
341.28674	352.8
342.84781	5.2
343.26108	131.3
345.20892	100.2
345.2785	101.0
345.31653	93.4
347.29218	493.0
347.73285	73.4
348.1709	217.3
348.19141	130.4
348.25275	130.8
349.31064	133.6
349.35516	8.1
349.5289	7.2
349.89664	66.5
351.2746	116.3
353.2457	208.8
353.27832	383.5
353.35742	6.0
354.2449	102.2
355.25952	152.9
357.24716	222.0
358.24683	35.3
359.26135	297.0
359.29013	180.0
359.33313	97.8
359.38477	7.1
361.17523	196.0
361.30844	183.5
363.25797	23.1
363.29556	52.6
365.28308	108.6
366.67892	16.0
367.25958	190.6
367.3027	186.2
367.32901	62.2
367.76898	29.9
368.26068	93.7
369.27466	252.3
371.29053	456.6
371.32874	148.0
373.26749	21.4
373.31128	59.8
373.89755	28.5
374.55859	12.4
375.24451	308.8
375.28122	69.4
375.32022	294.3
376.24677	156.3
377.16885	5.0
377.2637	408.1
378.18973	147.2
379.15186	102.6
379.26361	84.5
381.25797	13.2
381.33588	54.8
382.284	10.2
382.36557	45.4
383.29373	184.6
384.20303	58.6
385.26361	109.4
385.30731	278.2
386.30649	45.0
387.28189	323.3
387.36044	116.2
388.0784	5.1
389.26544	40.7
389.341	1523.1
390.26953	17.7
390.55609	8.4
391.27686	59.4
391.3049	24.0
391.3559	100.1
392.36499	45.2
393.29553	31.0
394.293	81.4
394.86978	71.4
395.064	60.2
395.29208	447.1
395.74066	18.1
396.29364	27.7
397.26392	99.1
397.30389	43.2
399.224	142.2
399.33386	126.0
399.5686	20.0
399.81192	19.0
401.19778	142.3
401.30176	47.7
403.23438	93.1
403.28757	193.2
403.35291	292.2
404.36816	143.0
404.41257	16.2
404.90057	10.8
405.16876	60.4
405.29187	132.3
405.36826	396.7
405.43604	12.0
407.30957	102.7
407.37799	5.0
408.31616	59.6
409.29166	133.0
410.2045	30.1
410.71881	19.0
413.29095	46.2
415.02994	145.1
416.24149	7.0
417.37015	246.6
417.4343	10.0
417.46286	14.2
418.02426	38.6
418.37027	32.2
418.99634	12.9
419.31448	264.4
419.38824	79.7
420.06018	29.3
420.15945	66.1
421.20651	80.4
421.53683	21.3
422.23859	33.4
424.33313	17.2
425.34174	97.9
430.25653	22.8
431.26691	98.0
431.31314	316.4
433.29248	145.4
434.01587	50.8
435.53217	72.3
437.33258	117.5
438.38092	99.1
439.34097	210.4
440.35025	49.8
441.37152	309.1
442.37973	19.3
443.3103	144.3
447.20901	47.1
447.35919	413.3
448.41251	40.0
449.26312	104.2
455.38464	364.0
455.48032	6.1
456.24484	23.0
456.38101	197.2
456.43054	31.0
456.46454	42.6
456.78006	39.1
458.29727	17.3
458.31961	10.1
459.23474	128.6
459.34726	93.8
459.38483	160.8
460.27225	60.0
460.39932	38.6
460.45114	41.2
461.26129	75.9
462.78314	21.1
462.83481	7.0
465.37173	1876.5
465.77969	15.1
466.37271	37.0
466.41873	25.8
466.8616	39.8
467.78098	64.0
467.88345	18.0
469.33896	94.5
470.99686	43.4
473.67081	24.0
474.10999	67.0
474.20517	40.8
475.4017	76.6
478.27676	177.1
478.32861	110.1
479.28207	195.1
479.60788	21.0
483.31778	72.8
483.38358	1130.5
483.49982	32.8
483.88388	65.4
484.33365	52.1
484.38461	371.5
484.47144	6.0
484.5267	26.9
484.83609	21.4
484.94836	28.3
485.276	78.2
485.33942	49.0
486.29074	39.0
487.31091	655.4
487.37656	62.2
488.30853	122.2
489.36588	10.2
497.82532	107.0
501.28476	70.4
501.39279	5235.6
501.5976	11.3
501.77847	25.7
502.15063	12.2
502.21332	17.3
502.25967	58.0
502.3161	138.0
502.39459	703.3
502.66006	12.1
502.88318	53.0
502.9614	34.8
503.0394	26.6
503.12207	68.0
505.46799	12.0
505.74951	33.6
506.79993	15.1
519.06061	13.0
519.29041	7.1
519.40143	3542.1
519.51251	20.0
519.65363	15.3
519.80591	38.0
520.01196	14.1
520.159	78.3
520.27899	71.7
520.34216	296.1
520.3985	494.8
520.43591	232.9
520.49847	54.2
520.6861	8.0
520.85913	16.3
521.09637	28.5
521.38062	9.0
555.70264	48.0
578.39124	64.2
595.99127	140.3
633.16101	81.6
637.7688	164.5
694.54993	46.3
746.0152	41.4
810.45691	19.2
879.44238	11.1
980.32178	14.7
1103.99072	11.6
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IN8
PEPMASS=519.404934
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 84.0944; sirius atomic difference: 6C, 12H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IN8
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IN8
SCANS=2911
ADDUCT=[M+H]+
EXACTMASS=518.397634353299
FORMULA=N/A
SPLASH=splash10-0gb9-4976470000-965a1a451d391cac819f
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
38.96389	343.4
38.99003	12.0
41.03971	181.8
43.01911	197.6
43.05414	194.1
43.07521	7.1
43.18018	73.4
43.24078	15.0
45.01497	65.0
46.06533	301.0
55.01604	100.9
55.03239	10.1
55.05439	669.1
55.25448	11.3
57.07071	1304.6
57.099	22.7
59.04808	100.7
67.05473	1486.8
67.08355	42.5
67.24139	11.6
69.03053	12.1
69.07141	444.1
69.11097	5.0
69.14229	81.2
69.17796	23.1
71.04734	30.2
71.08564	722.0
71.26266	11.2
73.02893	309.2
79.05435	502.2
81.06973	2007.4
81.12161	13.1
81.58898	49.1
82.07222	263.1
82.24055	22.1
83.04842	178.2
83.08561	805.3
83.11953	19.0
83.21786	31.0
85.06476	67.0
85.10159	394.7
85.46618	15.0
86.06973	19.9
86.09562	67.2
87.04399	704.6
91.05431	175.0
93.06884	368.7
95.0858	1433.9
95.12173	19.1
95.18414	19.9
97.06577	207.6
97.10104	3267.2
97.25812	21.4
97.2705	19.1
97.28762	10.0
97.38715	26.3
97.56222	20.1
97.59334	56.6
98.10303	48.6
99.04345	356.0
99.07985	624.0
99.1122	7.8
101.05882	56.0
101.09404	142.0
104.10721	487.0
105.06693	250.9
105.11198	46.1
107.0858	1031.5
107.13063	6.5
108.08479	15.0
109.06363	84.2
109.10174	1636.5
109.53578	17.0
110.10429	43.5
110.31975	33.0
111.04493	167.7
111.07774	172.8
111.11628	525.7
111.67912	16.4
113.05938	104.1
113.09541	174.2
115.03929	1413.6
115.08557	13.0
116.04239	322.0
116.08177	12.3
116.12161	14.0
117.07005	61.2
117.17668	31.5
119.0861	521.5
119.12716	12.0
121.06358	165.1
121.10027	547.6
122.10125	59.1
123.08023	124.2
123.11662	716.7
123.25023	23.0
124.11691	123.7
125.05883	259.2
125.09608	3073.8
125.1317	154.6
125.15693	18.0
125.52287	19.6
125.63587	13.0
125.68266	11.1
126.09833	161.4
126.13637	79.9
127.11129	115.0
128.06033	40.4
129.05402	68.2
129.0704	129.1
129.0932	147.3
131.08525	643.3
132.87834	20.0
133.06349	39.0
133.10062	949.9
133.14302	12.0
134.1024	94.8
135.07939	1074.3
135.11595	751.8
135.16096	25.0
135.44008	34.0
135.78632	11.1
136.08446	21.4
136.71942	9.2
137.0591	152.5
137.09467	610.7
137.13069	464.3
137.19878	46.1
137.26334	18.3
138.13417	80.2
139.1122	336.8
139.48459	20.0
141.08842	161.9
143.08015	36.1
143.10452	343.2
143.57195	20.3
145.10222	271.9
145.28645	139.3
146.1006	133.0
147.11787	281.1
148.11658	87.3
149.0968	225.6
149.13196	666.8
149.16853	35.0
149.18819	16.0
149.47592	16.0
150.13507	101.4
151.07356	85.7
151.11096	244.0
151.14729	360.9
151.41414	14.5
152.34837	21.1
153.09186	306.1
153.16159	126.7
153.17458	87.8
153.62173	40.2
154.04741	176.3
155.10646	316.9
155.1416	133.4
156.07658	100.2
157.06326	206.0
157.09834	185.3
157.12204	236.2
157.16623	8.3
159.08289	169.6
159.11499	780.4
159.15335	17.0
160.12227	55.2
161.09489	83.6
161.1315	1495.5
162.13675	24.5
163.10889	320.8
163.14616	620.0
163.19705	10.1
163.47707	20.2
164.14922	57.7
165.1237	223.1
165.16656	52.0
166.16978	110.2
167.10371	230.4
167.138	131.7
167.42676	33.7
169.09866	180.6
169.11795	158.9
171.10133	2830.4
171.24152	35.1
171.34164	24.0
171.37311	42.6
171.42313	16.5
171.52832	46.0
173.076	98.8
173.09624	54.9
173.13197	517.5
173.2039	5.0
173.23466	8.7
175.11282	115.3
175.14713	532.4
175.24191	18.4
175.46297	15.1
177.05151	38.2
177.08679	164.6
177.12753	254.0
177.16235	348.1
177.50493	11.0
177.94777	9.4
178.16208	85.2
178.213	40.8
179.13959	47.0
179.17757	96.4
180.94112	29.6
181.12416	161.2
183.11482	196.0
183.13876	193.4
183.17941	65.2
184.0182	63.5
184.07117	774.3
184.11821	129.3
185.01433	27.0
185.09003	17.0
185.1106	56.4
185.1333	205.8
185.15211	121.5
187.14871	379.7
188.15158	183.0
189.12616	143.5
189.16478	629.9
189.21465	17.1
191.17874	463.4
191.25597	5.3
193.08405	175.6
193.15614	144.1
193.19775	317.0
193.24094	8.9
194.19734	54.2
195.11224	87.1
195.13516	73.3
195.59135	13.0
199.03514	28.1
199.10461	83.1
199.14592	436.8
200.15157	61.6
201.12689	114.7
201.16281	444.7
201.28357	12.1
202.16277	65.4
203.14433	108.5
203.17825	355.2
204.46597	16.6
205.15907	489.7
205.19223	80.4
205.78448	14.0
207.09241	174.0
207.13445	175.5
207.17314	36.6
207.21178	187.9
208.0544	14.2
208.44836	10.5
208.65175	20.1
209.15244	503.4
211.02444	132.0
211.05821	9.6
211.14412	147.1
211.20634	58.4
211.70694	35.8
213.11595	20.3
213.16248	66.1
213.62898	20.0
214.1667	61.1
215.04886	21.9
215.17924	424.4
215.26912	12.1
215.42343	28.9
217.15646	661.5
217.19424	872.9
217.24789	18.0
217.96303	116.0
218.20029	542.8
218.24361	33.0
218.27434	11.0
219.09705	37.2
219.13487	91.1
219.17537	378.9
219.21152	321.5
219.36165	34.2
219.76672	8.0
221.08061	53.3
221.15326	401.9
221.18814	455.3
221.22305	107.5
221.40346	24.5
223.02576	49.0
223.14502	82.8
223.16986	672.2
223.55141	46.0
223.87392	31.9
224.16992	56.6
225.166	83.4
225.18335	92.4
225.90208	15.2
227.01323	116.2
227.18059	322.1
227.24046	8.4
227.89308	11.0
229.16322	120.4
229.19315	323.1
229.25647	6.2
229.52342	19.1
229.67447	10.3
231.1358	71.4
231.17467	255.6
231.21202	520.3
232.20859	94.7
233.07385	94.9
233.09328	29.7
233.15329	784.3
233.18744	425.6
233.22688	399.0
234.15672	82.6
234.20351	10.3
234.23193	68.8
234.92931	60.4
235.17122	90.6
235.20457	290.6
235.24017	371.1
235.89717	17.6
236.20706	34.1
237.04436	39.3
237.11385	16.0
237.14413	284.4
237.16426	510.1
237.30751	10.7
238.15028	299.1
238.22099	13.3
238.65865	16.1
238.80888	53.3
239.15717	251.9
239.17336	189.0
239.20198	45.1
239.7184	49.4
241.15538	321.1
241.19379	128.9
242.20122	24.5
243.17305	82.9
243.21257	566.1
243.25774	46.0
243.43423	62.1
244.21342	72.1
245.1893	141.7
245.22786	100.7
245.87508	50.6
246.2285	132.3
247.13017	174.1
247.16983	189.6
247.21114	266.3
247.2354	183.0
247.30074	6.8
247.32253	54.0
248.20988	66.3
249.1626	82.5
249.18658	329.6
249.22063	88.1
249.25684	115.0
249.84291	49.2
251.20155	369.6
252.14668	83.4
252.17798	69.6
253.19409	45.8
253.21628	96.8
253.43037	35.6
254.84219	22.6
255.17075	102.8
255.2085	103.3
257.18622	640.3
257.22787	166.1
257.27505	7.0
257.31308	35.9
259.16983	240.2
259.20367	158.9
259.24246	137.2
261.18381	338.8
261.23141	6.2
261.25626	266.1
263.13107	67.9
263.16599	472.1
263.20132	795.1
263.26083	68.8
263.2804	114.8
263.36237	44.6
263.40207	17.1
263.43616	6.3
264.20383	76.8
265.16083	82.3
265.20694	425.5
266.21725	264.3
266.2764	9.0
267.14841	15.7
267.21198	361.0
268.23169	22.0
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269.22507	107.8
269.26163	7.3
270.08594	117.0
270.16263	69.8
270.49768	37.5
271.16925	332.5
271.20557	167.7
271.24158	27.2
273.18085	33.4
273.21796	66.7
273.25204	193.8
275.20541	149.1
275.23828	118.3
275.26578	32.0
275.8027	7.3
277.21518	520.3
277.24957	54.7
277.27875	17.9
278.22171	45.0
278.26321	56.8
278.58725	15.3
279.16101	17.6
279.229	403.5
279.29584	7.0
280.08905	118.3
280.125	11.3
281.05072	210.0
281.24615	38.1
282.04626	22.0
282.23068	183.6
282.43546	8.2
283.11902	127.5
283.24158	38.5
283.70096	37.2
284.2128	90.3
284.24692	105.4
285.11108	103.1
285.18588	179.0
285.25409	165.9
286.22629	109.1
287.15839	136.1
287.19769	188.3
287.24139	30.4
287.27542	395.1
287.33893	10.0
287.4682	19.1
289.13306	29.0
289.18753	244.8
289.24771	79.5
289.28403	28.4
291.19153	190.0
291.22873	206.0
293.20456	169.9
293.24335	153.4
293.52536	17.3
294.12146	40.2
295.2085	122.7
295.24261	39.1
296.24625	46.7
297.21396	63.5
297.26239	165.3
297.92081	10.1
299.19989	115.5
299.27393	59.3
301.21167	177.7
301.24802	36.8
302.21204	59.8
303.20029	158.4
303.23041	85.0
303.26172	93.5
303.30167	163.0
304.23343	184.1
305.03979	68.0
305.24155	157.8
307.20569	57.0
307.26129	133.1
308.19092	90.5
308.26108	62.1
309.25735	121.0
310.2533	174.6
311.23102	77.3
311.26001	27.6
311.55466	18.2
312.1937	63.2
312.27936	43.0
313.21664	92.2
313.25424	139.1
313.2886	2165.0
313.43585	13.1
313.49734	19.4
313.52759	34.1
313.55817	13.1
314.08255	13.2
314.25372	66.9
314.29102	347.5
315.26859	172.4
315.61298	14.4
315.75583	35.1
317.15414	88.8
317.24515	329.9
318.24741	103.8
319.13345	141.7
319.20972	70.1
319.25943	218.4
321.20724	80.3
321.26328	242.2
323.23965	146.2
325.24658	281.2
325.27902	89.9
326.26056	121.1
327.23288	68.3
327.26703	109.8
327.29941	43.2
328.28516	20.0
328.49313	38.0
329.13007	54.2
329.24414	206.0
329.28204	568.3
329.36981	11.0
331.08942	72.8
331.19769	64.7
331.26596	91.0
331.29892	1378.4
331.38843	10.5
332.27304	18.0
332.29904	55.3
333.12936	25.0
333.1611	42.1
333.27731	1299.7
334.27921	45.2
335.23587	133.3
335.28159	81.8
335.87698	6.1
336.03632	22.0
336.29871	99.7
337.1337	13.1
337.18549	15.0
337.22903	77.2
337.62045	12.9
338.17392	51.9
339.23337	46.9
339.26465	50.8
339.38596	45.2
341.24417	393.6
341.2825	167.4
341.32352	35.8
342.2438	237.7
343.17197	71.8
343.26242	286.1
343.2999	311.1
343.34964	18.0
345.24393	43.2
345.27521	109.8
345.44678	19.6
346.1387	17.0
346.35236	42.0
347.22244	42.9
347.29279	688.3
348.29132	105.2
349.24576	29.8
349.28589	158.7
351.1076	122.6
351.26672	122.9
353.03076	30.4
353.24628	216.1
353.27948	125.4
353.32263	105.6
353.75137	14.0
355.26556	324.4
355.85117	23.7
356.27246	38.5
357.24554	185.6
357.27283	231.4
357.32001	209.0
357.38275	12.4
357.55362	19.0
359.25647	144.9
359.29309	509.4
359.3501	59.2
360.26151	68.0
360.29111	30.7
361.3089	180.2
361.59125	70.0
362.30447	60.8
363.24033	101.6
363.25735	88.1
363.31241	128.8
365.25732	37.0
365.28864	51.1
367.26355	196.4
367.29535	360.0
368.07199	39.5
368.25964	36.9
369.27933	1533.8
369.34296	50.0
369.68176	44.1
370.28183	287.6
370.57828	19.0
371.07666	25.5
371.25702	227.9
371.28812	136.5
371.32953	153.2
371.99207	16.1
372.29404	24.3
373.27664	151.0
373.30563	279.5
374.18872	21.1
375.17731	85.5
375.2543	101.8
375.28708	123.3
375.32339	222.2
376.25684	28.1
376.33307	50.6
377.1384	37.6
377.23413	91.8
377.28091	268.4
377.30359	155.1
377.50565	15.5
378.27661	60.4
379.2858	99.3
381.28171	140.9
381.74051	23.9
382.28653	63.9
382.34668	50.3
383.29465	443.4
383.57367	5.5
384.06763	13.0
384.62708	7.3
385.0329	179.0
385.2478	78.1
385.31107	1054.5
385.40796	5.5
385.4689	25.5
385.72525	26.0
385.79379	47.1
386.31125	106.8
387.2876	205.2
387.32385	484.1
387.35657	217.3
389.02069	20.2
389.26523	372.1
389.34015	737.4
390.27499	122.0
390.34848	151.9
391.27905	231.5
391.35233	111.1
392.29434	91.8
392.35181	101.1
393.26007	104.2
393.29565	133.1
395.28094	1116.7
395.36945	9.4
395.61697	49.2
396.28293	273.4
397.31271	122.2
399.27682	20.1
399.32196	221.8
399.37411	17.0
399.83987	20.4
400.33014	130.0
401.30658	160.8
401.3392	53.4
403.31772	415.1
403.35455	353.2
403.436	5.2
404.28864	34.0
404.36234	81.7
405.29898	1551.6
405.37131	1381.9
405.44675	18.2
405.61127	22.0
405.6673	43.3
406.1835	119.1
406.30664	272.8
406.38205	16.1
407.18988	81.3
407.35617	22.7
409.31198	6.0
409.35196	22.1
409.38104	51.2
411.32532	15.5
413.29123	51.8
413.33853	87.9
415.35739	614.7
416.36932	37.0
417.29926	152.1
417.37299	13.2
417.9639	22.6
419.31354	789.4
419.39221	128.7
420.01758	5.2
420.31613	52.1
420.48788	64.0
421.33646	40.3
426.59637	21.0
427.32571	47.0
429.31931	22.4
431.23395	86.2
431.3139	331.6
433.32968	97.5
433.35883	352.4
435.24454	26.8
435.32797	33.0
437.34628	289.3
437.37833	393.6
437.80539	40.4
438.33698	24.2
438.38281	45.1
438.74664	22.7
439.09457	42.7
439.35406	224.0
441.36621	36.1
441.39935	30.6
442.62125	17.1
443.30371	67.8
444.33817	16.5
445.33887	21.0
446.27252	25.0
447.35873	521.0
448.36841	12.2
448.81772	12.0
451.38519	18.3
453.26389	16.0
455.28839	45.6
455.3858	1148.6
455.474	10.3
456.38943	192.8
456.61642	26.4
457.4043	77.1
459.36334	110.0
459.43665	18.0
460.24356	107.2
460.36935	6.1
461.10995	65.1
461.26697	154.9
461.34775	62.6
462.24152	46.1
462.70029	11.0
463.24689	148.0
465.14401	36.9
465.28488	46.1
465.37204	2682.5
465.58472	39.1
465.92993	9.1
465.98157	38.5
466.03503	9.0
466.2753	21.1
466.37537	353.1
467.34213	84.0
467.83475	13.9
469.40753	107.5
471.18387	52.2
471.22946	8.0
473.34854	45.6
473.3916	117.2
473.71194	146.8
474.35794	45.0
475.37503	23.2
476.12888	12.9
478.26331	80.3
478.323	75.1
479.30252	106.5
483.24258	49.0
483.34219	146.4
483.38483	2466.5
483.49994	10.0
483.5267	6.6
483.88229	19.0
483.9512	17.0
484.3876	528.0
484.4639	21.1
485.3259	70.5
487.24371	116.7
487.30307	288.2
487.37482	61.7
487.40344	57.4
487.86835	15.0
491.41104	23.0
500.36755	38.4
501.28616	62.1
501.34094	149.1
501.39282	11452.0
501.51843	47.5
501.54941	50.4
501.59915	96.9
501.67441	27.5
501.71667	59.8
501.76871	6.1
501.88376	26.3
501.96295	60.3
502.11987	97.2
502.18192	18.1
502.23645	11.1
502.29102	34.0
502.3262	102.7
502.39926	950.7
502.77435	7.0
503.43039	53.1
506.90253	31.4
517.84979	34.7
518.38354	31.2
519.13995	45.1
519.20343	135.0
519.27844	170.6
519.30103	162.1
519.39996	14288.0
519.54614	89.2
519.64325	13.4
519.71741	18.3
519.8197	78.3
519.85651	118.1
519.88519	69.0
519.93726	21.8
520.0022	45.6
520.02332	49.0
520.11096	55.5
520.21021	38.3
520.26025	39.2
520.33618	480.7
520.40167	1112.2
520.51959	7.0
520.5686	41.3
520.591	49.0
520.74176	19.0
520.80524	14.3
521.05017	13.0
521.14502	11.4
521.21613	13.8
521.37683	37.1
521.46082	99.3
573.4436	47.8
584.46826	30.0
699.69629	53.6
708.39014	20.0
788.19769	23.4
822.41724	31.1
854.56201	23.2
854.6637	27.4
855.56866	31.1
895.55597	16.2
908.09619	11.6
957.41418	16.4
1002.63867	17.5
1091.39709	9.3
1114.12463	45.9
1154.26099	28.3
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IN9
PEPMASS=519.404684
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 84.0942; sirius atomic difference: 6C, 12H; buddy atomic difference: 6C, 12H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IN9
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IN9
SCANS=2912
ADDUCT=[M+H]+
EXACTMASS=518.3973836600001
FORMULA=N/A
SPLASH=splash10-014i-0698580000-e2ae16d21b9929ed3ccc
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
79.0529	57.0
81.06933	31.0
83.08593	47.0
85.10323	17.0
86.09875	17.0
90.03568	21.0
90.05136	22.0
91.05593	27.0
93.06961	69.0
95.08472	145.0
97.10114	24.0
99.08022	19.0
102.05301	35.0
105.0687	30.0
107.0885	27.0
109.09909	138.0
111.11561	23.0
113.05919	24.0
113.09678	17.0
114.02695	24.0
115.04621	16.0
116.17496	24.0
119.08617	51.0
120.08901	17.0
121.06544	30.0
121.09792	24.0
121.5369	42.0
122.06953	20.0
123.11679	21.0
124.1197	31.0
125.09654	30.0
126.02155	66.0
127.07415	23.0
129.06998	18.0
131.00572	43.0
131.08737	68.0
133.09998	154.0
134.76236	26.0
135.08475	128.0
135.11691	34.0
135.38115	18.0
137.0611	23.0
137.13608	32.0
141.06505	32.0
141.13445	61.0
143.07306	44.0
144.11674	24.0
145.10541	21.0
146.11089	18.0
146.96368	23.0
147.08093	66.0
147.11691	57.0
149.01381	34.0
149.08102	24.0
149.09761	46.0
149.13252	36.0
151.04021	21.0
151.11385	28.0
151.151	24.0
153.0925	15.0
153.13033	31.0
155.08315	21.0
155.59134	33.0
157.10733	27.0
158.54906	32.0
159.1203	18.0
161.09641	16.0
161.13394	60.0
162.10953	34.0
163.10988	46.0
165.12689	34.0
165.16281	30.0
167.07877	36.0
167.1026	47.0
168.11131	20.0
169.08185	18.0
169.10399	15.0
170.07303	25.0
171.12032	44.0
173.10942	31.0
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174.09959	15.0
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175.15167	106.0
177.45731	20.0
179.11133	22.0
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181.09723	17.0
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183.11597	43.0
183.14255	21.0
184.98927	17.0
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187.11314	39.0
187.14966	66.0
188.07735	15.0
189.12975	51.0
189.16362	101.0
191.14433	27.0
193.10709	26.0
193.19626	39.0
194.11279	16.0
197.10286	20.0
197.12282	36.0
199.00798	16.0
199.11783	41.0
199.16313	25.0
199.64627	34.0
201.16249	41.0
202.16751	36.0
203.10605	21.0
203.1449	17.0
203.18042	40.0
205.12088	31.0
205.1938	34.0
207.14238	34.0
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209.13687	30.0
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211.09827	20.0
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212.17084	22.0
213.13617	26.0
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215.11449	34.0
215.15164	17.0
215.17194	19.0
217.10823	26.0
217.15456	82.0
218.20181	24.0
219.04901	23.0
219.13902	34.0
219.17168	41.0
221.1283	41.0
221.15689	82.0
221.31023	40.0
223.06369	44.0
223.11609	26.0
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224.04404	24.0
224.17924	73.0
225.04427	24.0
225.13406	20.0
225.17271	42.0
227.13835	44.0
228.12082	21.0
229.1163	13.0
229.13783	17.0
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229.19345	34.0
230.19389	27.0
231.14537	93.0
231.16843	66.0
231.20692	63.0
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232.15172	29.0
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233.15025	39.0
233.18761	22.0
234.90234	47.0
235.17908	23.0
236.20813	20.0
237.14609	23.0
239.0173	31.0
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243.13229	20.0
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245.15498	44.0
245.19885	35.0
245.23239	12.0
246.16112	18.0
246.21646	21.0
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248.15237	29.0
249.14656	16.0
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251.20625	112.0
252.17828	13.0
252.2018	54.0
253.13126	23.0
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254.15955	20.0
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254.58534	27.0
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257.15045	26.0
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259.20319	19.0
259.24835	22.0
260.21103	17.0
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262.18774	18.0
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263.17047	27.0
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263.62115	50.0
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266.18906	12.0
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268.2049	19.0
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277.17581	19.0
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278.20197	58.0
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283.0899	25.0
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287.12537	18.0
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291.20129	37.0
292.19156	26.0
292.24359	56.0
293.14029	62.0
293.20935	21.0
293.2453	15.0
294.2048	22.0
294.66971	26.0
295.18088	16.0
295.22876	52.0
295.26123	34.0
296.19305	21.0
296.25049	16.0
297.17667	49.0
299.17194	23.0
299.20615	32.0
301.26193	25.0
303.20483	28.0
303.22852	24.0
304.23477	35.0
305.24423	76.0
307.20654	21.0
308.25229	31.0
309.15247	32.0
309.26675	25.0
311.15277	23.0
312.19949	18.0
313.20111	30.0
313.26953	45.0
315.2179	41.0
317.07913	24.0
317.24612	16.0
317.28723	22.0
317.6286	16.0
319.23398	16.0
319.27573	22.0
320.20993	21.0
321.23999	27.0
321.27518	31.0
322.28802	15.0
323.24197	39.0
325.20621	27.0
325.2655	18.0
327.1933	16.0
327.21439	21.0
327.23596	17.0
328.24185	14.0
329.24722	36.0
329.28262	19.0
330.26083	33.0
331.21457	50.0
331.24692	25.0
331.29355	19.0
332.19223	21.0
332.23169	25.0
333.17944	37.0
333.24118	24.0
333.2822	48.0
334.19479	45.0
334.28348	31.0
335.23279	26.0
335.25629	22.0
335.29956	82.0
336.30432	19.0
338.2562	38.0
339.22522	22.0
339.27707	19.0
341.15833	20.0
341.25049	83.0
342.24829	38.0
342.82651	32.0
343.23358	22.0
343.26517	33.0
343.31348	24.0
344.26685	16.0
345.14386	22.0
345.21817	17.0
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345.28519	28.0
345.31418	18.0
346.24774	24.0
347.29211	24.0
347.69861	18.0
348.17264	24.0
348.23138	31.0
348.30124	16.0
349.28094	32.0
350.21075	17.0
350.2619	65.0
350.33881	16.0
350.76331	187.0
351.20789	44.0
351.26068	247.0
351.76355	32.0
352.20779	33.0
352.26099	92.0
352.76236	42.0
353.22141	47.0
355.26266	22.0
356.26984	19.0
356.37521	25.0
357.23483	25.0
357.28494	31.0
358.24094	24.0
359.26477	92.0
359.75372	26.0
360.25946	45.0
361.16452	12.0
361.23193	20.0
361.26074	33.0
361.31058	15.0
361.56659	20.0
362.26797	16.0
363.17386	32.0
363.27115	16.0
363.3002	33.0
365.26141	13.0
365.28116	17.0
366.3071	19.0
368.16397	21.0
368.27283	20.0
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371.22458	16.0
373.23743	32.0
373.28171	28.0
375.28882	28.0
376.2887	26.0
377.26828	28.0
378.15527	19.0
378.26877	20.0
378.34415	48.0
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383.32529	17.0
383.37213	25.0
384.21625	30.0
384.29608	24.0
385.20541	19.0
385.24115	25.0
386.27478	33.0
387.20374	13.0
387.29449	99.0
387.33054	119.0
388.24756	45.0
389.24323	20.0
389.34613	26.0
390.3544	18.0
391.28064	56.0
393.26199	16.0
393.31128	28.0
397.31955	16.0
401.20453	17.0
402.21082	33.0
402.31091	29.0
402.34	16.0
403.29059	97.0
403.32993	56.0
404.02225	14.0
404.22672	14.0
404.29614	36.0
404.4863	25.0
405.3085	158.0
406.30365	37.0
407.27835	19.0
407.31189	44.0
409.17841	49.0
410.36197	23.0
413.30936	22.0
415.26819	18.0
415.35016	22.0
417.29922	45.0
418.31097	20.0
419.28189	32.0
419.32602	31.0
420.24829	22.0
421.32205	50.0
423.32217	22.0
423.36578	17.0
424.23138	12.0
426.33603	14.0
426.36426	14.0
430.30518	18.0
430.37061	11.0
433.53748	14.0
435.30853	26.0
437.34882	21.0
439.35468	19.0
440.33627	12.0
441.37692	41.0
445.31058	15.0
447.36029	25.0
448.30734	11.0
453.34113	46.0
455.29562	15.0
455.35156	34.0
457.36374	18.0
458.3541	16.0
459.38611	20.0
461.30383	28.0
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462.25497	67.0
462.41138	21.0
463.05606	11.0
463.13766	19.0
463.27948	27.0
463.35114	24.0
463.38315	16.0
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465.24951	31.0
467.38736	36.0
468.4129	54.0
468.81668	21.0
469.33923	29.0
471.31497	13.0
471.35236	110.0
471.78934	15.0
472.28629	14.0
473.29858	25.0
473.35687	22.0
473.38159	18.0
474.35715	19.0
476.3219	23.0
477.26263	18.0
480.08487	17.0
480.27914	82.0
480.35052	15.0
481.27524	55.0
481.349	34.0
481.37671	38.0
482.29526	16.0
482.38553	53.0
483.40076	108.0
485.34436	16.0
485.39297	56.0
487.3335	50.0
489.21613	17.0
489.78745	26.0
498.3754	15.0
498.41058	25.0
499.06735	15.0
499.38342	236.0
500.38492	56.0
500.47778	16.0
501.06372	21.0
501.27795	17.0
501.32922	64.0
501.3942	200.0
502.34943	47.0
502.39511	113.0
502.48209	19.0
503.32629	60.0
503.41449	182.0
503.60101	16.0
504.28018	30.0
504.40808	30.0
505.34592	23.0
505.39789	16.0
505.44901	16.0
507.33395	19.0
509.34787	23.0
514.90204	18.0
515.87256	16.0
516.37769	197.0
516.92352	43.0
517.18427	21.0
517.25989	32.0
517.35693	393.0
517.38684	580.0
517.95685	12.0
518.24976	16.0
518.31812	70.0
518.37634	271.0
518.86328	23.0
519.25574	49.0
519.3324	232.0
519.37555	443.0
519.80652	45.0
520.12958	13.0
520.20941	21.0
520.34265	90.0
520.37524	94.0
520.40009	86.0
520.46167	48.0
520.61383	14.0
520.67712	12.0
521.17737	21.0
521.2854	63.0
521.35132	284.0
521.42902	111.0
522.13275	19.0
522.2359	47.0
522.27124	37.0
522.32068	72.0
522.37866	60.0
522.43054	35.0
522.60388	86.0
523.37213	70.0
523.44232	36.0
524.33508	42.0
524.3855	16.0
535.96698	19.0
537.85907	20.0
541.35065	17.0
570.40796	30.0
645.45575	16.0
744.13574	27.0
797.57208	15.0
809.87402	30.0
976.99243	15.0
1008.0813	14.0
1400.32202	29.0
1953.77527	34.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009INA
PEPMASS=519.404633
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 84.0941; sirius atomic difference: 6C, 12H; buddy atomic difference: 6C, 12H); potential ISF/adduct/isotope [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009INA
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009INA
SCANS=2913
ADDUCT=[M+H]+
EXACTMASS=518.397332568359
FORMULA=N/A
SPLASH=splash10-014i-3789450000-ad7f50595f973565b601
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
43.05474	592.1
43.08983	5.1
45.69479	17.7
55.01736	123.8
55.05444	235.1
57.07003	1351.6
59.04998	123.4
59.92825	110.2
64.88126	8.6
67.0542	521.0
69.03733	121.1
69.0701	1130.8
71.05041	142.3
71.08617	778.2
71.20259	11.1
73.02726	18.6
79.05362	107.0
81.06969	778.1
83.08573	1007.9
83.12356	9.6
85.0645	44.2
85.10159	500.1
86.0963	133.9
87.00652	45.5
87.04349	151.0
91.05198	90.2
93.06965	288.2
93.19816	16.2
95.08556	779.1
95.12224	11.6
95.25391	18.2
97.06131	43.5
97.10062	1531.2
97.14709	10.3
98.10205	50.7
98.68732	22.5
99.04223	241.7
99.08064	411.3
99.11446	179.1
99.22945	41.4
99.75892	9.0
100.11012	145.0
101.02374	30.1
101.05764	123.0
101.11478	30.3
104.10667	641.6
104.52071	6.1
105.06957	252.0
105.10922	158.2
107.08524	584.8
107.21515	16.6
107.31956	39.9
107.60132	5.3
109.10041	601.5
109.41259	79.0
109.53961	24.2
110.10457	155.2
111.04498	132.9
111.08158	269.6
111.1164	532.6
111.1598	25.0
113.09359	129.4
115.03815	184.5
115.07426	25.0
117.06869	228.4
117.10368	8.4
119.08508	263.2
121.04845	52.0
121.1008	329.7
123.07835	216.3
123.11588	627.8
123.15665	16.1
125.05689	41.4
125.09563	1576.4
125.13148	222.0
125.27743	27.8
131.08698	273.9
131.12889	5.1
133.10681	15.1
135.11588	545.4
135.16086	17.0
135.40759	19.0
137.09509	169.8
137.13219	296.1
137.18527	9.2
139.11145	177.1
141.08806	302.8
141.12534	101.8
141.19769	14.6
143.0849	59.0
145.10104	127.0
145.19736	33.5
146.33664	20.0
147.06357	94.4
147.07985	333.1
147.11595	1107.2
147.50697	9.0
149.0963	743.0
149.13249	403.7
149.18001	10.1
149.61784	5.0
151.11458	45.1
151.1459	111.8
151.18941	5.4
152.14333	100.2
153.09242	331.6
153.12447	106.6
153.16188	64.5
153.677	52.3
155.08354	259.9
155.10278	260.0
155.57152	22.0
156.08797	15.3
156.97778	151.5
157.10152	277.7
157.18484	21.4
157.31978	110.3
159.11411	91.4
161.09099	151.9
161.13208	340.0
161.33203	40.9
161.70767	37.1
162.13477	168.3
163.10997	393.1
163.1458	491.4
163.93225	10.9
164.11401	136.8
164.15462	89.2
165.01949	33.1
165.08989	220.8
165.1268	189.1
165.16069	94.8
166.0945	91.5
167.00464	60.8
167.09848	15.6
169.12653	68.2
169.96672	56.4
170.06935	19.2
171.10309	710.0
171.22308	12.1
171.56909	24.1
171.62846	17.2
173.12938	189.1
175.1084	132.1
175.14645	200.3
175.24179	5.1
177.12944	65.6
177.15926	196.7
177.18994	9.0
177.32819	29.5
179.14656	270.9
179.18045	150.1
180.09128	139.5
180.17984	61.1
180.19722	15.4
181.0853	48.1
181.11919	33.1
181.16187	10.1
183.13696	147.0
184.07304	814.0
184.51321	19.3
185.00516	62.5
185.0957	136.0
185.13261	239.1
185.18933	5.0
187.14583	368.7
187.42386	13.8
187.5414	35.6
187.82036	10.0
189.12416	77.2
189.1604	40.3
191.14223	202.8
193.16257	180.3
193.19894	167.0
194.06326	104.5
194.12599	109.9
194.20282	31.0
195.13655	117.2
195.173	41.3
196.01958	101.0
197.10252	135.2
197.18687	21.8
199.02141	87.1
199.14804	95.1
200.1405	23.0
201.09616	58.9
201.12543	270.5
201.16237	268.7
202.16652	188.5
203.14462	356.6
203.18187	176.4
205.15891	132.8
205.19281	72.3
205.46487	51.8
207.13515	250.0
207.17393	226.8
207.20871	299.8
209.13248	234.4
209.15587	272.5
209.18747	72.7
210.11313	143.3
210.14325	12.7
211.02528	196.0
211.20107	66.0
213.12715	107.5
213.1619	222.0
215.11098	152.1
215.13727	224.9
215.17989	222.0
217.15439	222.2
217.96187	23.6
218.15794	83.4
218.20157	89.5
218.9594	23.8
219.11383	154.1
219.13472	349.6
219.18068	126.8
219.2079	219.4
219.26555	13.1
219.3354	62.6
220.13425	100.8
221.1525	173.7
221.18979	143.2
221.22397	125.6
221.5256	13.2
221.67471	76.0
221.82687	39.6
223.16705	339.3
223.19815	95.2
224.11861	42.1
225.16309	329.8
225.18773	140.3
225.22878	12.1
226.07576	141.1
226.10744	19.1
227.14494	95.7
227.1752	56.0
229.15292	88.6
229.19321	230.0
230.19458	9.8
230.78888	63.5
231.13693	75.1
231.17525	905.9
231.28302	8.7
231.98979	59.2
232.0173	194.0
232.05029	26.6
232.13789	41.4
233.19084	205.6
235.17081	48.5
235.20418	67.7
235.79048	55.9
236.04448	47.1
236.13092	50.9
236.17679	10.4
237.14651	615.1
237.18382	134.7
237.77301	21.5
238.14796	933.2
238.18367	271.5
238.23141	12.1
239.12137	136.1
239.16216	1848.2
239.2386	14.5
239.45979	33.9
239.75647	55.1
240.16095	154.8
241.16237	104.8
241.19659	68.0
243.16713	36.5
243.20908	148.0
245.14941	16.9
245.22064	75.3
246.18633	163.2
246.23901	8.2
247.16988	239.9
247.24141	248.1
247.28828	7.2
247.56531	26.5
248.24576	28.3
248.94234	42.3
249.14395	40.4
249.18384	629.3
250.09303	23.2
250.14436	50.3
250.19072	23.8
251.18913	320.4
251.2851	12.2
252.20235	147.6
253.14629	44.1
253.17671	39.0
253.19055	43.2
255.20399	176.4
256.15479	50.5
256.22009	68.8
257.15067	63.0
257.186	329.1
257.2229	169.2
258.08698	244.4
258.59204	19.0
259.16953	113.6
259.20688	166.0
259.23572	62.1
260.24438	38.1
261.18369	509.8
261.22012	147.5
261.41257	35.1
263.06314	125.1
263.19781	193.2
263.23187	33.7
263.33847	12.5
265.21426	598.6
265.76108	19.3
267.2045	228.9
267.83615	18.8
269.15128	218.7
269.18387	42.6
269.22363	199.4
270.04599	59.3
270.20154	60.6
271.16464	176.1
271.20453	235.4
271.24173	238.0
272.24686	54.1
273.17712	88.5
273.22156	285.5
273.25604	136.1
275.19788	411.2
275.79678	12.4
277.21582	452.4
277.41025	17.1
278.04776	17.1
278.21997	268.4
278.32425	5.2
279.17896	93.8
279.23102	857.2
279.29404	20.5
279.84827	23.1
280.00244	5.6
280.15576	24.5
280.23358	74.6
281.04944	327.3
281.16452	22.1
281.2287	25.0
282.22229	142.4
283.24139	116.8
285.18088	164.2
285.21509	183.7
285.32477	118.3
287.2002	232.2
287.26846	253.0
288.23636	74.9
289.18103	131.1
289.21161	133.7
290.2222	34.5
291.23358	267.1
292.23624	28.6
293.16937	115.3
293.24557	552.0
294.21918	54.4
294.55109	32.0
295.22565	476.9
295.27405	20.1
296.17273	120.7
297.11768	57.1
297.25711	337.0
297.30371	18.2
297.32693	15.0
298.22421	97.4
299.23795	120.1
300.21381	94.2
300.27844	5.0
301.18311	93.0
301.21503	116.6
301.9379	22.1
301.98169	88.8
302.21033	22.0
303.23221	736.9
303.30109	21.5
303.7605	15.7
304.22638	164.6
304.30515	45.1
305.11346	87.5
305.21808	107.7
305.24277	201.0
305.74121	82.9
306.12302	70.6
307.20279	89.9
307.23901	94.9
309.19916	187.2
309.25345	66.3
311.20096	73.4
311.26968	176.5
311.45041	14.2
313.28821	368.0
313.60861	27.9
314.27991	19.0
315.2301	185.2
315.26889	779.7
315.33841	22.4
315.47687	41.1
317.24869	195.0
317.3262	7.3
319.1853	78.6
319.26352	325.0
320.17236	79.3
321.23972	527.1
321.27859	163.1
322.24261	509.1
323.08313	114.0
323.24506	135.1
325.21741	131.3
326.10251	44.1
326.13327	119.6
326.2269	17.7
327.22861	111.6
327.26743	236.1
327.34668	8.0
327.51074	18.0
327.59885	25.5
328.23508	67.6
328.27267	39.0
328.30447	51.7
329.24966	201.6
329.28659	373.0
331.26126	99.3
331.29807	473.9
332.25821	101.9
333.19962	10.5
333.2785	1310.8
333.34476	28.1
333.55511	16.7
334.15897	63.0
334.20541	78.7
334.28204	47.7
335.14456	26.0
335.2905	465.5
335.37378	8.0
336.27475	31.9
337.16028	104.4
337.28552	70.9
338.25006	71.1
339.23917	86.2
339.26605	31.8
341.24289	487.2
341.27249	144.4
341.33942	97.9
342.28711	33.0
343.2634	357.2
344.27432	71.7
345.23407	46.1
345.28024	366.5
345.3147	204.5
346.26901	86.8
346.3176	78.2
346.71497	159.2
346.99985	11.2
347.15533	20.3
347.29282	431.0
347.41458	14.2
347.93332	23.0
348.15384	20.1
348.29648	10.9
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694.36969	37.8
699.16992	22.0
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805.59521	50.7
911.91956	48.8
END IONS

BEGIN IONS
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MSLEVEL=2
FRAGMENTATION_METHOD=N/A
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FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
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SPECTRUMID=GNPS2LIB00000009INB
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009INB
SCANS=2914
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EXACTMASS=518.39737256
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INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009INC
PEPMASS=519.404799
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 84.0943; sirius atomic difference: 6C, 12H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009INC
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009INC
SCANS=2915
ADDUCT=[M+H]+
EXACTMASS=518.39749922
FORMULA=N/A
SPLASH=splash10-014i-0554490000-97401c3f04e1480fe3c9
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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240.89478	16.0
241.19809	45.0
242.16171	21.0
243.1743	18.0
243.21086	46.0
245.15604	19.0
245.19283	19.0
245.23116	21.0
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251.20253	86.0
253.14438	28.0
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255.20183	33.0
256.21182	19.0
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326.25079	21.0
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333.27911	18.0
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387.32846	45.0
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390.34311	78.0
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393.30527	38.0
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439.11044	18.0
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440.37039	35.0
441.37875	51.0
445.36584	21.0
449.38516	17.0
453.31665	17.0
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455.35123	104.0
456.35529	42.0
457.366	68.0
458.40366	20.0
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461.26663	27.0
462.27628	51.0
463.24887	14.0
464.2764	41.0
465.36475	20.0
467.37015	23.0
468.3916	18.0
472.28549	35.0
472.35919	35.0
473.3562	59.0
474.36441	25.0
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475.37839	41.0
480.22842	30.0
480.4111	52.0
481.28711	12.0
481.38049	21.0
483.31421	17.0
483.38489	59.0
484.38043	43.0
485.3696	24.0
485.40079	26.0
486.40732	43.0
487.0249	13.0
487.40689	64.0
490.48752	13.0
498.42514	18.0
499.2952	30.0
499.36865	44.0
499.45898	21.0
500.38235	48.0
501.31329	16.0
501.39828	387.0
502.28616	27.0
502.39828	165.0
503.36996	50.0
503.41562	322.0
504.40872	67.0
504.96863	14.0
505.42429	53.0
510.45969	15.0
512.68561	17.0
513.16821	18.0
516.30743	52.0
516.37823	502.0
516.4679	36.0
516.62958	16.0
517.21307	17.0
517.26141	16.0
517.34241	178.0
517.3855	905.0
517.50409	15.0
517.69354	11.0
518.29987	11.0
518.38721	417.0
518.50793	12.0
518.90186	14.0
519.05664	11.0
519.27441	11.0
519.31647	47.0
519.4007	631.0
520.02991	23.0
520.27502	23.0
520.40552	119.0
520.57318	24.0
520.69904	11.0
520.77863	16.0
521.37946	88.0
521.42462	163.0
522.09229	13.0
522.3327	81.0
522.42029	62.0
522.45837	23.0
522.60248	395.0
523.33289	16.0
523.42468	12.0
523.4978	23.0
523.59943	146.0
524.44122	14.0
526.9115	22.0
708.4165	21.0
878.55896	32.0
893.30585	14.0
1698.84692	29.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IND
PEPMASS=519.404766
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 84.0943; sirius atomic difference: 6C, 12H; buddy atomic difference: 6C, 12H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IND
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IND
SCANS=2916
ADDUCT=[M+H]+
EXACTMASS=518.39746588199
FORMULA=N/A
SPLASH=splash10-0gc0-3966560000-eda0d125518990f98bee
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
39.25419	40.3
41.04031	143.4
41.06091	8.3
43.01935	305.7
43.05589	320.9
43.9768	39.4
45.03525	71.1
55.01981	220.9
55.05732	423.9
55.09346	17.4
57.0363	176.9
57.07171	465.3
58.06689	35.2
60.08126	40.5
67.05538	767.0
67.09255	20.0
69.03342	225.5
69.07162	1022.0
69.11037	10.3
70.20116	31.6
71.0505	380.9
71.08743	858.9
71.11913	9.0
72.09021	201.1
72.1237	5.1
77.04121	25.4
79.05346	44.5
79.52507	19.6
79.57998	22.3
80.27989	19.1
81.07267	664.1
83.048	31.1
83.08721	679.3
84.08753	24.2
85.02806	47.5
85.06557	188.4
85.10075	227.8
86.09901	272.0
87.04611	876.8
87.08041	10.3
87.11179	15.3
87.16373	32.5
87.21927	93.7
88.04967	150.6
89.06057	136.0
91.05501	136.6
93.0708	303.7
93.11425	7.0
93.28699	16.0
95.04967	273.8
95.08698	980.2
97.06585	123.6
97.10302	1416.5
97.14732	19.8
97.4157	18.1
99.04721	867.9
99.08381	571.4
101.02215	44.3
101.06091	498.8
101.09867	5.0
104.10869	1992.3
105.07046	159.3
105.11323	30.0
105.54855	14.1
107.05106	43.3
107.08808	821.6
107.1278	10.8
109.10221	710.0
111.04614	266.3
111.08197	162.3
111.11852	509.7
111.43055	8.0
111.48201	20.0
113.06244	128.7
113.09956	249.1
114.05608	24.1
115.0407	1563.4
115.07354	144.2
115.52014	13.1
115.72909	21.4
117.06931	209.2
117.34753	32.2
119.06426	104.0
119.08552	319.0
121.10295	559.4
123.08207	111.8
123.11729	855.5
123.32967	20.9
124.12174	30.0
125.06074	862.2
125.09667	898.1
125.13531	376.0
127.0758	48.0
127.10945	45.7
129.05927	45.0
129.09306	209.8
129.14587	9.4
131.08635	325.3
131.51653	78.0
132.08669	30.4
133.10248	207.5
133.17976	14.1
134.45377	22.2
135.08315	145.5
135.11778	317.2
135.29765	32.3
136.12227	22.0
137.09819	278.0
137.13312	624.5
139.07004	131.6
139.11275	175.0
140.08218	11.0
141.09053	340.3
143.07051	214.4
143.11028	171.1
143.14851	9.1
145.10274	785.0
147.06947	50.0
147.11925	368.3
148.12764	186.6
148.37585	33.6
149.10222	62.7
149.13329	498.8
151.07549	40.4
151.10754	42.4
151.14943	153.0
153.09253	117.6
153.12848	125.8
155.06889	87.2
155.10803	313.0
157.08583	47.0
157.10478	32.3
159.11749	298.7
159.39441	10.3
159.99886	109.6
160.12633	222.1
160.17378	18.6
160.19484	7.6
161.0652	68.3
161.09792	232.4
161.13383	552.0
162.13643	34.9
163.07715	106.8
163.11488	44.1
163.14688	141.6
165.09377	64.5
165.12801	220.2
165.16408	221.1
167.10446	50.4
167.14494	51.0
169.12573	9.3
169.61763	20.1
170.10806	96.7
170.1366	6.6
170.99544	175.8
171.04274	7.0
171.10875	266.7
171.17506	85.3
173.13373	228.8
173.37468	19.0
175.11288	210.4
175.15105	319.6
177.09372	129.7
177.12971	306.6
177.16551	336.5
177.51595	20.0
178.07928	25.4
179.05695	43.1
179.14725	318.2
179.18164	252.0
181.08719	96.1
181.12222	218.7
184.0753	5829.0
184.25526	78.0
184.40129	24.1
184.51456	33.1
184.67986	61.2
184.76633	32.5
185.09743	99.9
185.13519	257.3
185.14778	145.3
186.23335	13.2
187.14978	153.7
187.43597	41.4
189.08936	105.6
189.13004	74.3
189.16315	342.5
189.46964	17.4
190.13618	103.8
191.10654	191.4
191.14552	219.4
191.18141	584.9
193.15962	89.9
193.19473	206.7
193.24101	22.0
195.14047	552.4
195.17068	127.6
196.14186	34.7
199.14688	321.3
199.1886	8.0
200.15927	27.2
201.12218	41.4
201.16592	216.7
202.13586	81.2
203.18454	146.1
203.30829	23.8
205.12053	60.2
205.15628	208.8
205.19405	160.1
207.13788	200.8
207.17578	388.5
207.21054	381.8
207.9959	49.5
208.12125	64.9
209.13298	133.6
209.15115	431.2
209.18921	207.0
209.25629	6.0
210.17288	36.1
211.14926	79.9
212.07175	95.8
213.12799	52.0
213.18457	74.3
213.63028	34.6
215.11046	9.1
215.18413	154.2
217.12617	38.3
217.16205	110.0
217.19582	441.0
217.96478	152.6
218.13226	31.8
218.2036	32.5
218.96635	151.1
219.14404	179.9
219.17021	59.0
219.21194	381.1
219.27512	10.0
220.13907	161.6
220.21867	94.3
221.15404	514.7
221.22923	130.2
223.17094	1041.0
223.21687	25.7
223.57869	29.3
223.87532	32.2
224.17186	22.1
225.16228	46.8
225.1844	7.4
227.18159	150.5
227.23335	7.0
227.56111	16.4
229.15616	51.1
229.19341	162.3
229.44565	7.0
231.13846	51.2
231.17694	460.4
231.20755	143.0
231.50888	11.6
233.15372	50.0
233.2282	295.4
234.27483	26.4
235.14384	98.4
235.16965	225.5
235.20134	115.8
235.24104	53.8
235.94263	63.0
236.17764	56.6
237.15495	247.2
237.18431	277.6
238.14969	8.2
239.17877	341.2
239.2299	15.1
239.2511	12.0
241.15903	166.4
241.19247	144.3
243.21043	148.1
244.95081	101.5
245.15671	177.2
245.19435	362.1
245.22861	59.2
246.15889	105.3
247.13602	28.0
247.17097	320.0
247.20813	179.7
247.24199	78.7
249.18727	216.2
249.21893	286.3
249.26216	74.1
251.20245	527.3
251.77159	11.1
252.73816	16.0
253.19656	65.3
255.18324	53.4
255.21133	331.0
255.28018	15.0
257.14688	42.2
257.19717	59.1
258.09586	78.2
258.11575	140.6
259.16779	413.9
259.20654	205.2
259.23706	38.0
261.18854	162.2
261.21796	97.5
261.2583	220.7
262.18628	45.6
263.16681	129.1
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263.23904	110.1
263.27695	125.7
263.5162	6.0
264.27338	189.2
265.20966	305.4
267.18127	149.3
267.22815	100.3
267.2825	11.0
268.46063	25.1
269.19232	307.6
269.23929	33.2
270.22141	37.6
271.20258	37.0
271.24356	257.6
273.01892	72.8
273.14459	16.1
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273.46939	16.4
274.22562	29.1
274.25699	23.5
274.93857	34.3
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275.20422	502.0
275.23975	199.5
275.37427	52.5
275.86771	39.8
276.23694	35.1
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277.21661	961.9
278.22479	321.5
279.17496	55.0
279.2309	880.0
279.2811	8.1
279.59338	17.2
279.80856	24.3
280.21277	109.7
280.27411	30.0
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283.16919	24.1
283.21387	76.6
283.53247	58.6
285.18555	80.3
285.21893	199.7
285.25455	91.2
286.19098	78.0
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287.20059	380.5
288.23972	85.6
289.17355	19.8
289.21744	300.1
289.42996	18.8
290.18756	42.2
291.23471	1107.3
291.3082	62.0
291.61606	49.4
293.24774	686.8
295.21307	218.6
295.24063	147.0
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297.17157	50.3
297.22061	95.9
297.25674	65.8
297.48981	19.0
298.2648	39.3
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300.24585	52.4
301.21945	18.0
301.25	61.0
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303.23529	299.9
303.93387	123.6
305.24731	268.0
305.28152	87.0
306.23825	24.1
307.26736	356.1
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309.24365	29.6
311.23834	96.2
311.27817	86.2
312.23727	44.2
313.25305	163.1
313.29181	148.7
314.22452	46.8
314.29675	87.0
315.22897	215.9
315.27383	116.7
315.3074	133.7
317.25116	273.9
317.2811	108.8
317.37149	23.3
317.78632	29.4
319.2326	81.2
320.23157	219.4
321.22037	172.2
321.2847	337.5
321.33786	5.2
321.8522	47.2
323.24994	187.7
323.27542	337.3
323.74631	19.6
324.20383	21.0
324.99048	88.6
325.21277	32.6
325.25601	60.1
326.25906	79.8
326.96429	44.8
327.22565	64.2
327.26709	214.3
328.44986	19.1
329.24994	222.6
329.28098	371.8
329.62918	21.0
331.09589	74.0
331.26645	163.5
331.29733	411.6
331.34161	96.8
331.49374	18.7
331.55157	11.1
332.29941	78.1
333.25711	13.0
333.28296	126.1
333.32693	8.0
334.00473	45.6
335.23428	184.1
335.26508	121.8
335.29013	91.2
336.34366	38.4
336.62411	27.2
337.24319	86.4
337.28525	106.3
337.36133	64.5
339.22934	53.0
339.27023	206.5
339.81467	26.1
340.30893	43.5
341.20938	29.7
341.24667	277.1
341.2854	364.4
342.27933	164.7
342.35202	6.0
342.68787	90.6
343.26401	648.1
343.29599	213.7
344.24417	226.5
344.32513	10.9
345.27271	175.0
345.31393	202.1
346.26944	38.0
347.29883	442.2
347.36938	7.3
348.29749	84.4
349.25314	153.6
349.31345	114.1
350.09079	37.0
350.30869	90.9
351.2641	155.3
352.26782	121.1
353.24466	281.9
353.28149	135.4
353.32822	49.6
354.32349	184.1
355.2627	329.6
355.5712	43.0
356.2756	41.7
356.55627	57.5
357.27753	212.2
357.31039	137.1
358.28253	199.6
359.20316	120.4
359.21857	103.2
359.2951	265.0
360.26208	13.0
360.29477	37.0
361.23294	36.1
361.27328	96.3
363.25998	8.8
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646.94537	11.9
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854.55951	43.7
855.61023	25.0
856.57483	60.2
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1071.47083	42.0
END IONS

BEGIN IONS
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PEPMASS=519.40487
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 84.0944; sirius atomic difference: 6C, 12H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009INE
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009INE
SCANS=2917
ADDUCT=[M+H]+
EXACTMASS=518.3975695400001
FORMULA=N/A
SPLASH=splash10-014i-0667590000-c1657af60255762fce67
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
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809.49188	27.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009INF
PEPMASS=519.404929
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 84.0944; sirius atomic difference: 6C, 12H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009INF
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009INF
SCANS=2918
ADDUCT=[M+H]+
EXACTMASS=518.397629421165
FORMULA=N/A
SPLASH=splash10-0gb9-3988550000-143aa5f65492e845b98b
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
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138.13705	138.3
139.07285	105.8
139.11197	353.5
141.08282	73.4
141.1261	159.9
143.104	142.4
145.10173	491.7
145.23857	47.8
147.07742	81.6
147.11398	255.2
147.54474	13.1
147.89555	22.6
148.1573	31.2
148.27245	29.2
149.05769	194.9
149.0975	116.2
149.1346	101.5
151.0032	19.3
151.07185	198.1
151.11281	11.7
151.14713	60.8
153.08974	499.8
153.12634	44.1
153.50272	18.2
154.08133	84.3
155.10703	202.9
155.31366	21.0
155.43391	23.0
156.98885	174.1
157.04077	11.0
157.10133	250.0
157.14102	5.0
159.06937	45.0
159.11707	248.3
161.09775	265.1
161.13097	393.8
162.13518	105.4
163.11404	30.8
163.14886	62.6
165.09065	90.2
165.16357	230.1
169.04568	32.2
169.10478	39.1
169.62096	68.3
171.10297	1668.1
171.15463	23.1
171.40511	67.1
172.10536	74.8
173.12846	84.4
175.10913	120.1
175.14932	53.0
176.14038	12.1
177.1626	191.8
179.10229	139.1
179.13634	121.6
179.17645	24.4
180.10924	29.8
181.07619	42.8
181.10225	18.4
181.12317	235.0
182.12479	61.1
183.11368	156.6
183.58347	20.0
184.07426	348.1
185.13345	184.3
185.15253	168.3
187.14732	378.0
188.15239	166.4
190.95465	13.0
191.10356	195.6
191.13562	85.2
191.17465	76.2
192.1833	85.6
192.21426	47.8
193.11913	97.6
193.15677	291.4
193.19302	205.3
195.13577	271.9
197.00822	117.6
197.18941	5.0
199.14758	20.3
201.12761	123.9
201.16023	88.7
202.94478	98.3
203.14391	91.7
203.18045	413.2
205.11996	9.0
205.19391	187.1
206.15224	17.2
207.17227	93.0
207.20866	142.9
208.1443	41.1
209.15044	169.3
211.14627	230.9
211.2083	6.4
213.09282	137.0
213.13478	25.5
213.1613	60.3
213.78638	10.5
215.14592	17.2
215.17767	218.1
215.49092	15.4
215.90324	77.4
216.14827	49.5
216.39825	46.7
217.16167	169.7
217.19655	759.8
217.24745	15.0
217.31129	6.0
217.84085	9.6
217.87836	35.5
217.92984	34.1
219.13263	35.0
219.20947	426.4
219.27548	12.0
219.74098	12.7
221.15155	256.1
221.1881	62.6
221.22377	67.7
222.1562	113.0
222.2316	110.7
223.02652	15.8
223.14543	35.4
223.16843	240.9
223.2173	6.0
223.55078	6.1
224.14528	94.5
224.17227	69.3
225.18068	87.6
225.21416	56.9
225.95982	105.0
226.4393	30.3
227.17947	20.9
229.15654	280.5
229.19681	447.1
229.26735	7.1
230.16162	57.2
231.17374	359.3
231.2108	316.8
233.15028	29.3
233.18811	356.6
233.22284	191.6
235.16733	253.1
235.201	206.4
236.02029	222.3
236.2627	13.0
237.15836	137.5
237.17708	185.3
238.14992	218.4
238.19632	5.1
239.15387	172.4
239.201	18.0
239.22252	48.3
239.2601	51.0
241.11432	35.5
241.1559	150.9
241.19572	279.1
242.20007	42.0
243.1759	383.7
243.20917	411.1
245.14948	90.6
245.18843	598.5
245.22177	173.0
246.19298	12.7
247.16322	214.5
247.20444	130.1
247.24052	24.0
248.9417	26.0
249.18362	217.0
249.23244	189.0
249.26965	19.2
249.34245	13.4
251.17316	161.3
251.19884	248.1
252.20641	45.4
252.99648	40.9
253.19666	177.4
254.20007	95.3
254.5309	26.0
255.17329	172.0
255.20801	171.2
257.22418	324.0
257.28616	8.7
258.20102	52.5
259.09506	39.7
259.16876	216.4
259.20145	73.0
260.04758	31.1
260.24347	133.3
260.28232	13.4
261.11609	67.2
261.17688	51.2
261.2067	56.8
261.25595	109.8
263.19836	569.1
263.27365	245.3
263.3266	14.1
264.23654	12.0
265.18784	102.0
265.216	207.2
265.28345	11.1
266.38928	10.5
267.16721	61.3
267.20804	254.4
267.25262	21.0
267.29791	6.0
268.1825	43.5
269.19037	292.1
269.23947	18.2
270.18729	54.7
271.11636	116.0
271.20667	42.0
271.24677	18.1
273.18079	197.3
273.21729	21.1
273.25549	36.6
274.18604	70.5
275.22461	51.2
275.26614	48.7
277.1893	30.3
277.21628	533.2
277.29385	26.1
279.23352	282.9
280.41809	20.1
281.05743	82.4
282.32571	9.4
283.20859	126.1
283.22702	125.5
285.10788	19.0
285.18393	322.2
285.25665	260.4
285.31381	10.0
286.17395	146.9
287.08743	67.1
287.19272	163.2
287.23264	96.9
287.26694	17.0
288.26868	117.3
289.18024	362.7
289.21307	719.6
289.28632	60.0
289.71237	5.2
289.82458	47.0
289.86026	11.1
291.08414	64.5
291.1524	37.0
291.23395	203.0
291.78174	12.0
293.18906	102.8
293.25043	152.6
294.19952	82.3
295.1889	46.6
295.2384	34.0
297.22354	24.0
297.99744	72.3
298.87048	30.0
299.20163	61.4
299.2356	127.7
300.20654	10.2
301.25571	69.7
302.21036	72.7
303.13184	101.6
303.15704	50.8
303.19458	92.5
303.22046	107.0
303.26718	67.3
305.25113	54.0
305.61023	6.0
307.21121	44.3
308.26657	16.0
309.22101	125.3
309.25421	85.0
311.19907	98.3
311.27911	133.9
311.31567	14.2
311.51749	25.4
313.21173	78.7
313.25208	131.7
313.28766	632.8
313.55838	23.8
313.58896	20.3
313.81702	33.6
313.85535	6.1
314.25082	108.5
314.28979	93.0
314.34528	41.3
315.26633	294.1
315.91599	97.1
317.2308	24.4
317.25748	60.1
317.7049	5.3
319.22595	172.2
319.25885	248.1
321.13205	66.8
321.20483	239.5
321.26385	123.3
321.58542	35.8
323.26892	64.1
325.20441	12.0
325.25415	177.4
325.28387	62.9
326.96167	99.3
327.23105	317.2
327.26239	205.1
329.14417	60.1
329.2471	161.8
329.28027	505.2
329.34967	14.0
330.13358	77.2
330.15884	97.1
330.28662	103.2
331.04449	137.0
331.26077	104.2
331.30045	705.5
331.54385	24.7
331.66415	27.1
331.76929	36.1
332.28964	104.2
333.20468	160.5
333.2796	838.2
333.35089	7.0
334.12103	87.1
334.2843	54.2
334.95929	18.2
335.14832	26.2
335.23935	76.0
335.28809	102.2
336.24014	26.3
337.16364	61.9
337.25165	160.6
337.28644	14.4
339.26697	121.9
340.19421	83.0
341.24417	121.7
341.28006	169.2
341.33475	10.0
342.28653	84.4
343.25668	66.9
345.2778	122.1
345.5173	28.0
347.29535	1118.7
347.87415	36.2
348.30887	42.1
348.74814	11.2
349.30905	26.0
351.27844	32.1
353.24622	153.0
355.26556	274.9
356.2934	120.8
357.2738	304.7
357.31244	64.0
359.2572	29.1
359.29935	42.2
361.22647	26.9
361.30991	138.9
362.06412	55.9
362.11572	127.2
363.26889	131.0
367.26068	222.7
367.29663	124.4
367.79208	23.3
367.89529	19.2
368.27164	24.2
369.27744	1943.1
369.35068	118.4
369.91516	40.0
370.28638	155.5
370.44351	9.1
371.25854	78.0
371.28339	114.8
371.32776	23.3
373.27109	130.6
373.31067	95.7
374.33932	20.0
375.18573	58.2
375.29138	34.6
375.31921	54.0
375.39362	32.7
375.47156	36.5
376.28378	77.9
376.45163	25.2
377.28198	13.1
377.34464	144.2
379.27838	114.1
380.25748	58.9
380.72513	50.4
381.27393	262.3
381.43399	10.2
383.29089	426.7
384.29346	192.0
385.30948	772.2
385.65668	36.0
385.69748	24.4
385.75211	17.4
386.31241	41.8
387.28806	870.8
387.36105	197.2
387.40866	11.1
387.65378	9.4
387.87921	23.2
388.29471	112.2
389.26807	119.3
389.30396	197.6
389.33743	345.8
389.99234	13.8
390.26974	141.6
390.34186	26.1
391.27924	159.7
392.28177	28.7
393.83997	18.6
395.28311	681.8
395.36661	23.0
396.29437	64.6
397.15527	52.7
397.3179	24.1
399.22278	212.7
399.32632	29.2
401.30392	387.5
403.28088	186.2
403.31943	745.7
403.35175	639.4
403.582	20.5
404.27768	128.5
404.58163	38.3
405.14853	83.0
405.25671	117.8
405.29874	1550.7
405.37503	71.2
406.26212	18.0
406.311	235.2
406.45786	42.2
406.57062	34.2
406.70276	33.4
407.28751	18.2
415.00146	90.3
415.35263	205.3
417.23474	37.1
417.30026	125.0
417.32635	100.5
419.16199	6.1
419.31549	300.7
419.66104	44.4
419.83081	110.0
420.11832	148.8
420.32544	9.8
421.32761	59.2
423.02902	28.7
424.70508	32.2
427.35696	157.4
427.39771	20.0
427.72043	13.0
427.79929	41.0
429.34729	34.1
431.30893	57.2
433.08081	78.0
433.34509	103.0
434.66144	48.0
435.21973	85.1
435.9151	19.2
437.33917	113.5
437.36691	145.5
439.35281	40.1
440.91376	11.0
441.36575	312.4
441.81097	134.4
442.27072	53.4
442.37128	7.2
443.31723	294.5
444.0715	27.8
447.36334	322.9
447.4256	13.0
448.36124	54.1
453.27838	18.2
455.11594	57.4
455.293	208.1
455.39102	155.3
456.38626	198.0
456.71573	77.7
456.75549	9.3
457.24106	91.6
457.306	9.4
457.35266	71.3
457.39011	67.4
459.42169	32.1
460.25467	439.5
462.72012	13.6
465.31387	29.8
465.37405	1341.2
465.45633	16.0
466.37415	158.6
466.68008	18.0
469.37302	49.1
473.25427	58.0
475.36539	142.5
475.41437	101.2
476.21646	97.0
478.08688	84.2
478.30774	47.7
482.75003	19.0
483.38388	1991.0
483.79053	34.1
483.84607	65.0
484.32535	37.5
484.3829	46.0
487.15976	94.0
487.29938	84.0
488.15945	46.9
491.39957	36.1
501.39294	4604.8
501.86139	44.1
501.90631	58.8
502.11945	55.6
502.172	22.1
502.27267	63.9
502.39517	665.2
502.45428	43.7
502.71112	12.0
503.40918	93.0
504.67795	5.0
505.436	26.8
515.90344	18.0
517.27008	67.2
517.51605	21.0
519.09052	59.5
519.26746	129.8
519.31909	192.7
519.40021	4665.1
519.61145	18.2
519.69385	11.0
519.82336	23.0
519.95557	21.7
520.01215	55.5
520.07397	24.4
520.24896	9.2
520.32788	245.8
520.36078	268.9
520.40344	525.6
520.56189	99.2
520.61273	45.5
520.69373	43.9
520.9472	42.3
541.1095	118.5
552.36298	76.1
609.99835	19.0
633.34796	79.4
647.43579	46.1
694.36627	119.1
695.57782	213.0
695.6875	8.2
700.07727	34.5
817.89886	22.2
879.86517	23.0
939.57098	36.9
992.03394	14.2
1059.45288	55.0
1111.38672	215.5
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009ING
PEPMASS=519.404968
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 84.0945; sirius atomic difference: 6C, 12H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009ING
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009ING
SCANS=2919
ADDUCT=[M+H]+
EXACTMASS=518.397668261719
FORMULA=N/A
SPLASH=splash10-0gba-3789650000-4741e5b22de706686741
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
31.93668	19.1
43.01804	195.2
46.06542	271.3
46.08492	27.0
55.05288	9.0
56.52821	18.1
57.03288	98.3
57.06913	246.3
57.17587	22.7
58.06607	131.2
60.0798	121.8
67.05398	351.7
69.03303	119.3
69.22433	81.1
69.33662	21.1
71.04826	143.1
71.08463	122.5
81.06808	57.0
83.08534	586.2
83.11931	18.3
85.06501	137.1
85.10009	36.9
86.09541	109.4
87.04428	78.6
91.05518	186.2
94.06158	74.0
95.08501	455.6
97.064	203.6
97.10009	543.7
99.04421	149.6
99.06235	42.4
99.07964	139.6
104.10579	173.0
105.07103	462.3
105.1117	16.0
107.08463	173.2
107.10674	28.9
109.09949	113.9
111.11642	112.8
113.05896	143.7
114.095	81.1
114.91394	60.4
117.05361	136.1
117.07046	121.1
121.10027	205.0
121.12406	6.1
123.1158	251.1
123.15316	6.0
125.09811	197.1
125.13075	168.0
125.29727	17.8
127.1107	294.2
127.1529	11.0
129.07002	215.0
129.11317	13.0
131.08237	55.6
133.09981	242.7
133.12614	15.7
135.11482	223.5
136.51433	40.4
137.09294	226.2
139.1118	28.1
145.10104	115.1
146.98346	43.0
147.07809	207.6
147.11473	315.0
147.50237	12.3
149.09602	129.5
149.13229	150.2
149.60986	64.5
155.10739	184.5
155.14642	10.1
157.0585	52.2
157.09935	167.4
159.08209	84.2
159.11696	121.0
159.57954	40.9
161.09331	39.0
161.13374	54.2
161.26111	74.0
161.32747	6.2
163.07455	163.2
165.12349	53.3
165.1604	119.5
167.10565	121.2
167.14677	5.2
171.10291	336.8
171.13622	13.5
175.1106	32.5
175.14935	189.1
175.18629	5.0
177.16003	177.4
177.78717	14.0
179.06512	29.6
180.10913	65.6
180.9837	57.4
181.12375	152.8
181.39915	26.1
182.16077	172.2
182.20079	5.0
183.11134	113.1
184.07549	171.7
184.29207	117.8
185.12964	178.8
185.43045	26.8
187.14784	217.1
189.12375	69.6
189.16222	65.8
191.1445	109.7
191.17857	100.1
193.02699	181.0
193.08458	6.0
193.11931	70.4
193.15663	207.0
193.18936	206.2
193.68436	35.0
194.11972	50.2
197.15402	32.8
199.14722	98.9
201.16049	255.1
201.21274	9.3
203.17952	77.4
205.19409	143.6
205.89801	31.4
206.15674	39.8
207.17406	185.0
208.02394	37.3
209.14902	66.0
209.18652	152.8
211.14639	71.2
213.22223	93.5
215.18159	20.0
217.19472	226.3
218.1568	104.3
218.19281	137.6
219.045	61.0
219.17523	126.1
219.20915	261.9
221.15063	169.0
221.18661	61.0
223.16704	592.1
225.16008	214.1
227.03349	20.2
227.17615	174.3
229.15944	114.1
229.1848	43.1
230.09908	27.2
230.1626	125.6
231.13397	157.0
231.2099	46.3
233.18881	385.7
234.22433	152.6
235.16455	117.0
235.20076	94.7
235.23814	133.0
237.17911	170.9
237.22665	5.3
238.22334	22.2
239.15718	100.4
239.17953	67.1
239.39378	21.2
241.15439	216.5
243.17447	36.2
245.18643	123.8
245.21985	34.6
247.12918	26.0
247.20198	110.0
247.23412	35.0
247.93394	64.4
249.18384	138.0
249.22127	118.3
251.32326	40.1
253.19102	78.3
255.13385	80.6
255.17487	22.0
257.19095	94.5
257.21323	59.0
258.1893	165.1
258.23026	13.9
258.26166	9.0
258.95169	83.7
258.98871	6.0
261.1749	93.0
263.1976	368.5
263.2316	83.1
263.25943	21.6
264.20151	39.1
265.17444	52.6
266.96481	70.5
267.07053	11.0
267.20599	81.0
270.16251	10.8
271.17136	167.9
271.20178	254.1
271.23779	59.5
271.28128	8.0
272.11865	232.0
272.23938	67.1
275.02737	105.6
275.05762	21.6
275.09128	8.2
275.19458	184.2
275.26495	15.0
277.17297	52.7
277.21484	152.1
279.2359	207.9
279.2619	237.2
280.23151	22.0
280.35269	31.4
281.04709	189.2
281.37427	29.4
283.16183	54.2
283.23898	91.2
285.18533	19.1
285.21713	127.9
285.25473	250.7
287.19595	155.3
287.23758	168.3
287.2677	94.5
289.22034	77.8
293.18256	101.9
293.20541	74.6
293.24399	29.4
293.98654	129.0
294.2106	91.0
295.11816	62.6
295.1973	37.0
295.22348	87.5
296.13852	67.5
296.16653	75.7
297.26035	98.0
299.19406	10.1
300.10544	105.1
300.14297	13.7
300.23889	138.2
301.28571	116.3
301.36343	5.0
305.17282	27.6
305.25165	11.0
305.51898	27.1
306.24451	53.8
311.21719	22.2
313.28543	219.8
314.27899	100.7
314.32236	12.1
315.26688	125.0
317.10074	11.3
317.22211	126.9
317.24329	224.5
317.31348	6.1
321.23438	70.0
321.27325	92.4
322.23541	86.3
323.23962	160.6
325.25607	82.7
325.2851	101.4
329.241	183.1
329.2836	246.4
330.27853	8.1
331.18692	152.6
331.26282	43.4
331.29904	255.8
333.23828	16.2
333.27802	341.6
334.27859	29.6
335.14719	46.4
335.25272	38.1
336.28925	80.0
337.24152	13.0
337.26956	170.8
337.29279	85.0
337.34097	5.0
339.27078	245.2
341.01996	36.5
341.24429	226.8
341.41776	22.0
345.2702	124.9
345.31036	12.0
347.29446	506.0
348.01035	12.1
348.29123	41.5
349.30997	239.1
351.22937	95.0
353.24963	109.6
353.71024	64.1
354.31796	97.2
355.25513	26.1
355.59735	49.2
356.2717	33.1
359.25635	481.3
359.29013	286.1
359.34433	15.1
361.30936	133.3
367.26523	134.0
367.29651	192.0
368.26492	39.0
369.27628	484.3
369.30807	107.3
369.65695	37.6
369.73569	27.8
370.28015	140.3
371.32822	166.0
375.1893	81.2
375.24478	26.4
376.13959	6.3
377.26657	370.8
379.27762	68.6
381.3118	57.0
382.3219	59.3
383.2941	126.4
385.31042	490.2
387.28516	167.5
387.32086	85.9
388.24396	43.4
389.28134	36.7
389.34262	180.4
389.73743	34.0
391.29123	132.3
392.28479	181.7
393.19412	32.6
393.25241	67.6
393.28796	28.2
395.27924	1415.8
395.4772	7.2
395.72305	24.9
396.27829	217.7
396.32874	7.2
399.28665	108.1
400.29846	31.0
401.30115	158.1
402.22083	46.0
403.27921	84.0
403.31287	196.3
403.35587	497.6
404.32065	18.8
404.35754	150.3
404.74875	16.1
405.29507	425.0
405.37216	213.2
405.48434	24.1
406.27078	86.1
406.57825	101.2
406.88425	108.1
407.05466	32.2
407.18472	54.4
410.70602	8.7
416.1062	17.0
416.25504	34.0
417.29788	60.5
417.37268	46.0
419.31558	158.6
420.10941	30.1
421.29337	16.2
421.3392	66.5
422.23123	83.3
422.29407	34.9
423.18005	30.7
423.32452	163.6
423.40231	6.2
427.31873	43.6
427.99564	49.3
429.1564	16.1
429.31131	37.6
431.28064	37.1
434.32755	150.8
434.71426	18.5
434.74689	15.0
436.24911	17.0
437.09879	33.0
437.3815	80.0
439.34552	36.6
441.36334	71.7
442.73749	31.1
444.23145	10.0
446.24918	88.8
447.36203	138.6
448.06281	16.8
451.37933	10.9
455.16214	171.3
455.38687	283.8
456.03613	16.0
456.1257	117.1
456.23611	32.4
456.71844	74.2
457.1582	38.2
457.36142	55.4
459.3782	32.2
460.22482	68.1
463.25024	155.6
465.37195	797.8
465.45569	11.2
465.96664	5.2
466.37555	292.1
467.37637	118.8
468.73578	70.1
471.36447	15.1
473.20093	19.3
473.36176	215.2
474.32816	35.0
475.42001	24.1
477.29471	38.0
478.1239	55.5
478.31686	85.1
483.38559	574.6
483.57553	12.0
484.38651	40.1
484.90707	41.2
485.09872	32.8
487.23013	37.0
487.31525	125.0
487.36835	31.0
488.14941	41.7
488.28577	153.1
488.30939	135.8
488.65308	145.5
490.21509	9.0
498.58716	38.0
501.3934	1625.1
501.83041	20.3
501.85425	17.2
501.96619	121.9
502.3938	388.6
502.46936	7.0
502.65646	6.0
503.11734	35.4
519.10333	119.6
519.20239	31.2
519.3009	126.3
519.35675	195.4
519.40033	3052.2
519.49738	44.3
519.55237	32.0
519.6734	24.0
519.81512	41.0
519.86243	77.2
520.05865	38.7
520.14722	25.7
520.33447	242.1
520.42651	281.3
521.24945	6.2
521.81763	13.4
536.33307	23.6
576.31592	59.0
655.07764	46.2
669.41614	12.7
709.12494	12.1
710.10065	61.6
804.16156	13.1
1048.03992	25.1
1137.83289	40.4
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009INH
PEPMASS=519.404941
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 84.0944; sirius atomic difference: 6C, 12H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009INH
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009INH
SCANS=2920
ADDUCT=[M+H]+
EXACTMASS=518.397641134983
FORMULA=N/A
SPLASH=splash10-014i-3879560000-b37e3e2e688c67409c5e
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
38.96376	252.1
43.01855	88.3
43.05405	191.7
46.23845	10.0
55.05302	61.3
57.06947	163.4
67.05271	133.7
69.0304	12.5
69.07045	324.5
69.27328	25.9
71.04819	119.8
71.08508	522.2
73.06439	200.2
73.08703	23.0
74.09535	30.3
76.89321	21.0
79.05508	520.5
79.09002	10.3
81.07002	1116.6
81.10212	14.1
81.14018	25.0
81.39461	19.2
83.08565	931.5
83.1321	6.1
85.10139	208.9
85.75638	47.4
86.09461	110.8
86.11349	9.0
87.04182	148.5
88.11343	94.9
91.0528	176.8
93.07024	82.1
93.24236	31.1
94.07073	85.9
95.08518	827.6
95.33187	16.2
95.85455	7.1
97.06488	109.3
97.10147	1159.8
97.13528	59.0
99.0446	550.4
99.09995	15.2
101.02082	93.6
104.10646	775.6
104.3577	24.4
104.38763	53.3
105.06599	146.8
107.08383	236.5
107.18257	20.2
107.35348	40.1
107.38287	12.4
108.08733	84.0
109.10017	595.1
109.14645	7.0
111.04307	225.7
111.08022	765.0
111.11629	338.0
112.04381	121.2
112.11934	185.9
113.3854	23.8
115.03848	270.3
115.70287	45.6
117.05331	69.4
117.06731	23.1
119.08366	171.3
120.08646	52.8
120.97685	88.8
121.1012	227.1
123.11624	954.5
123.157	19.1
125.05872	145.6
125.09668	471.7
125.1313	256.6
129.05424	49.9
129.08957	93.0
131.08298	281.5
131.11665	10.1
133.10057	361.2
133.14664	13.4
133.97916	98.2
135.08073	372.4
135.11574	356.7
135.15259	11.0
135.42392	35.6
137.09547	178.7
138.13377	121.9
139.07388	17.1
139.10492	77.7
141.12756	139.5
144.08627	44.0
144.11162	152.8
144.14711	12.2
145.09959	621.7
145.47382	12.3
147.1179	161.1
148.47554	46.0
149.02812	233.5
149.06514	15.2
149.09525	374.0
149.13058	212.0
153.09477	81.4
153.12454	463.8
153.1819	7.0
155.08588	49.0
155.10323	10.3
157.10318	98.6
157.23289	30.2
158.98628	27.1
159.11185	108.8
159.13954	14.3
161.13049	189.7
162.16771	27.0
163.1476	572.2
163.57903	15.0
163.6235	9.1
165.09079	94.5
165.12285	50.7
165.16301	158.0
165.21542	6.1
167.1076	277.0
167.14215	66.7
168.01901	23.2
170.00183	61.6
171.10304	184.4
173.1353	108.0
173.1731	5.2
173.88051	13.6
173.99063	114.5
175.14507	121.0
176.45271	46.7
177.05145	152.1
177.08844	78.6
177.12396	75.8
177.16615	283.9
179.14337	82.3
179.17841	108.9
180.17944	19.0
181.11879	105.2
181.16017	79.0
181.18886	8.1
183.11636	270.1
183.1321	149.3
183.18796	5.0
184.07202	2122.7
184.13422	17.5
184.65996	69.8
185.021	62.6
185.13319	105.0
186.15543	105.2
187.14737	577.6
187.91866	10.9
188.14894	70.0
189.12468	180.3
189.16286	402.9
189.216	15.1
191.09894	31.9
191.15005	38.1
193.07985	119.1
193.73273	22.0
194.06686	23.1
195.114	100.8
197.13107	72.0
198.09363	21.7
199.0248	125.4
199.1084	51.1
199.16698	72.1
201.16313	60.3
201.59052	7.1
203.05127	73.8
203.1413	174.3
203.17899	248.5
203.22192	5.2
205.15982	70.0
206.16231	24.0
207.17282	150.1
208.98875	74.4
209.12436	130.0
209.14655	46.3
210.15536	27.9
211.14755	134.8
212.14488	61.6
213.85233	16.0
215.14189	78.7
215.17514	431.7
217.11951	91.1
217.15579	226.0
217.20683	10.1
218.10127	18.8
219.13385	117.0
219.17145	286.2
219.21323	105.4
219.24084	21.1
220.05205	161.3
220.21815	252.9
220.28091	8.1
221.15381	401.3
221.65257	21.1
221.99506	12.1
222.02574	78.1
222.15068	107.7
223.16884	1055.3
223.89952	23.3
224.17557	114.0
224.51926	35.2
225.10629	193.1
225.14526	54.1
227.13901	47.4
227.17917	272.3
228.75456	36.0
229.19218	34.2
229.34967	24.2
231.14862	20.0
231.16806	156.1
232.04805	89.1
233.15741	177.3
233.23132	36.0
235.16989	224.0
235.23907	136.9
237.15968	157.0
239.05113	115.7
239.12762	92.0
239.17203	129.8
241.19814	47.6
243.16869	134.6
243.20424	74.8
245.14912	18.0
245.18816	201.6
245.22565	140.0
246.15149	59.3
246.19505	49.5
246.226	73.7
247.20805	66.1
247.24469	256.5
247.30293	22.5
247.32327	10.2
247.76355	9.1
249.05231	50.5
249.1855	299.9
249.40569	9.9
251.16176	286.5
251.19972	36.3
251.59906	31.0
251.67261	36.1
252.17279	19.6
253.15593	109.2
253.19681	171.1
254.00151	99.7
255.16849	69.6
255.20872	326.6
255.41394	17.0
257.18564	222.7
257.21957	116.0
259.00293	70.5
259.16394	69.1
259.20773	112.2
259.22995	66.2
259.26315	9.0
261.18088	205.8
261.21655	92.6
263.07327	6.0
263.16147	280.7
263.23257	150.7
263.26974	83.0
263.30194	9.1
264.23843	54.1
265.20041	96.8
265.26434	124.0
266.07413	19.2
267.14587	63.0
267.20874	142.9
267.22781	62.0
268.203	30.4
269.22757	63.7
269.24197	100.3
271.12094	45.1
271.20352	211.9
273.14603	48.0
273.18622	24.2
273.2489	81.2
273.76782	34.0
274.18665	80.2
275.20041	140.5
275.23157	109.8
275.27228	42.2
276.07779	127.6
277.07935	114.4
277.18784	106.8
277.21796	352.1
277.32294	21.0
277.58939	45.1
277.69418	72.3
277.72961	6.0
279.23154	767.7
280.23331	119.4
281.04712	137.4
281.24637	94.7
281.28702	13.1
282.05115	15.0
282.78171	38.2
283.09213	23.0
283.20334	419.2
283.23724	151.8
284.93994	250.7
284.99432	14.7
285.01999	9.0
287.20364	255.9
287.23553	202.0
288.60663	13.0
289.17426	42.7
289.20996	81.0
289.98932	13.2
291.06949	14.1
291.17636	23.1
291.22968	248.0
291.45526	45.1
293.21561	167.0
293.24884	68.6
295.13309	86.8
295.18384	28.9
295.22519	240.9
295.4346	27.0
296.41571	18.0
297.18912	62.8
300.24176	28.5
301.10413	21.3
301.12848	42.1
301.20758	112.3
301.25497	30.3
303.22797	81.0
304.12335	299.8
304.15546	182.8
304.22601	37.8
304.93964	119.2
305.07608	101.2
305.11707	397.0
305.24438	110.7
305.28348	56.5
305.4823	18.2
306.12698	155.7
306.40744	23.0
307.13376	106.6
307.19916	184.1
307.22696	251.2
307.26569	346.3
309.14059	71.0
309.20117	84.8
309.25967	92.5
310.21979	59.1
311.20547	16.0
311.23593	359.1
311.27719	73.2
311.32718	9.4
312.1994	71.6
313.24619	134.6
313.28595	26.7
313.31201	31.6
315.30371	31.1
316.22534	16.0
317.22076	16.2
317.26047	198.8
317.32449	7.3
319.26184	133.0
320.56802	14.4
321.21002	76.1
321.2684	212.5
322.21384	21.0
323.15714	49.2
323.2699	101.0
325.14194	64.2
325.21408	14.6
325.49313	31.3
326.22131	8.0
328.26926	114.8
328.30304	35.2
329.15854	55.0
329.24564	116.9
329.28671	186.3
332.14084	77.0
332.2988	60.4
332.46283	25.0
333.16812	243.9
333.24759	150.8
333.27728	172.3
334.16895	85.5
335.26218	146.0
335.29684	42.0
335.73703	104.1
336.16226	101.4
336.22079	6.1
337.16794	54.6
338.08551	18.8
339.23059	168.1
339.27087	81.7
341.2395	146.4
341.28647	34.5
342.57614	21.7
343.25888	565.4
343.298	100.5
343.33582	19.4
343.37759	54.3
344.22849	105.8
344.28122	8.1
345.23956	56.0
345.28165	457.4
346.27679	98.3
347.2558	227.9
347.29398	282.3
347.34271	18.0
348.26566	44.0
348.2941	110.4
349.15021	23.0
349.25214	52.5
351.27576	104.1
353.05774	130.7
353.2486	428.0
353.28226	434.3
353.36911	5.2
353.41513	9.6
354.1424	14.7
354.24399	20.9
355.26495	235.1
357.07999	22.8
357.27689	874.9
357.35187	23.1
357.37048	8.0
357.634	18.5
357.67789	28.4
359.29037	215.2
361.20831	61.3
361.23138	88.1
361.27472	114.2
361.31091	119.1
361.81384	32.2
362.00562	29.7
363.15576	100.5
363.27423	216.2
363.32477	12.1
363.85831	11.6
364.16571	21.1
364.26059	88.8
365.17178	135.5
365.28729	95.5
366.05292	6.1
367.26526	264.8
367.29868	258.1
367.33813	41.4
367.97162	5.0
369.27606	863.4
370.21048	45.7
370.27182	122.6
371.2515	81.4
371.29028	454.4
371.60278	30.0
371.68326	16.0
373.27271	233.5
373.30872	215.9
373.34796	81.4
374.1882	42.6
374.31601	41.0
374.49771	9.0
375.2851	510.4
375.32645	323.0
375.67645	17.5
376.31693	31.0
377.26892	423.2
379.03372	9.1
379.2244	72.1
379.29141	92.3
380.29697	81.0
381.27805	24.1
381.31879	36.0
381.38672	12.4
382.22305	57.6
382.31769	31.0
383.29117	175.1
385.27295	18.9
385.3075	499.9
387.13065	49.8
387.28641	481.7
387.32043	172.5
387.36005	72.5
387.55017	28.1
389.267	289.0
389.29617	352.1
389.33578	253.8
390.17038	9.0
390.7821	20.3
391.2811	275.8
391.34576	168.2
391.40091	8.0
391.85535	8.3
392.17181	127.4
392.35748	100.3
392.83447	17.0
393.02515	70.9
393.25864	16.3
393.29999	258.0
395.26315	27.1
395.3204	141.4
396.23877	44.3
396.28693	47.1
397.30765	137.9
399.31216	108.7
399.33206	71.0
400.33374	92.0
401.16171	58.0
401.30588	74.6
401.37064	38.2
401.38879	19.7
402.28085	62.2
403.27829	147.1
403.35767	415.6
403.8476	23.1
404.3204	176.0
405.2995	1823.7
405.36807	197.7
405.64584	18.1
405.70187	22.2
405.92062	29.5
406.30099	131.9
407.28531	48.9
407.3118	198.4
407.80618	33.4
409.14075	191.2
409.23279	7.0
409.30994	61.0
411.39874	9.6
412.31448	91.1
414.37729	16.0
414.73947	62.9
416.94516	55.7
417.29388	147.0
418.38025	84.6
419.31387	138.8
419.37659	131.3
419.63943	21.1
420.24686	124.8
420.30734	8.4
420.46619	17.3
423.32721	229.1
424.63992	60.3
425.70221	125.0
425.76312	163.5
425.81689	23.1
426.3483	70.1
427.29196	90.5
427.74957	37.9
427.89969	24.1
428.05902	40.5
429.30307	144.5
432.3541	5.5
433.32251	46.7
437.3833	21.1
438.73889	30.2
441.37473	214.5
442.03568	16.0
442.25513	16.6
443.32791	30.4
445.28409	89.0
445.31726	45.0
445.39282	156.4
446.17627	31.5
447.27881	10.1
447.36102	172.1
447.87881	18.6
450.35999	10.7
452.3588	89.6
453.35321	65.3
455.38693	727.1
455.47229	8.1
455.90601	25.5
456.19247	27.0
456.25995	70.9
456.39035	116.4
456.66055	14.2
457.34448	6.1
458.26712	16.0
459.3822	393.0
460.25763	304.4
460.73459	35.1
461.25238	50.0
465.37173	1921.4
465.47073	17.2
466.30487	92.2
466.38153	140.4
466.47009	16.2
469.38876	77.0
471.01279	12.4
473.25534	66.0
473.29236	130.0
473.39789	58.0
474.22498	7.6
474.25342	22.2
474.29147	6.2
475.37411	120.7
475.42847	6.1
478.26453	89.1
478.33743	79.1
479.22906	51.8
479.54663	21.4
483.38318	1618.7
483.87186	11.3
484.25171	12.0
484.29843	72.0
484.33841	117.3
484.37582	199.9
485.27603	57.8
485.30267	17.6
487.26483	159.1
487.33157	161.3
488.73624	15.1
489.24207	142.4
489.38315	23.3
491.39459	78.9
496.00259	14.2
501.11386	42.7
501.26389	24.6
501.32016	98.5
501.39105	4016.6
501.76846	7.1
501.79184	12.1
501.93207	16.0
502.05682	16.6
502.13467	14.1
502.23596	21.2
502.32962	38.3
502.39661	571.8
502.48172	49.5
502.57895	36.1
503.39005	50.1
514.84863	19.1
515.53259	55.0
515.92358	18.5
516.64703	41.6
518.39905	116.2
519.09192	50.1
519.15228	41.3
519.18994	60.3
519.23328	107.6
519.26276	136.5
519.39935	8390.1
519.51062	20.2
519.69556	58.8
519.79468	30.9
519.86871	19.0
519.91626	29.0
520.00391	82.1
520.10822	89.4
520.17798	11.0
520.24945	67.0
520.39832	1466.7
520.54285	15.2
520.58276	120.0
520.65393	17.0
520.89075	24.2
521.1778	14.0
521.40009	10.1
521.49542	37.5
521.57648	50.0
521.63043	23.0
522.02197	18.5
522.51239	7.0
525.52863	48.3
623.88794	17.0
638.15924	26.2
751.6106	18.8
764.03931	91.1
920.0459	14.3
965.73853	50.4
978.33704	23.0
1016.51184	50.4
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009INI
PEPMASS=519.404941
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 84.0944; sirius atomic difference: 6C, 12H; buddy atomic difference: 6C, 12H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009INI
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009INI
SCANS=2921
ADDUCT=[M+H]+
EXACTMASS=518.397641134983
FORMULA=N/A
SPLASH=splash10-0gb9-4889670000-d9c05b7f1cb1b89d2257
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
43.05434	186.4
46.06435	123.2
51.02229	46.8
55.05486	107.9
57.03365	93.2
57.06947	525.5
67.05421	1404.3
67.08759	22.9
67.31963	18.5
69.06998	837.7
69.10114	21.2
69.39185	10.5
71.04813	660.7
71.08605	488.8
71.11726	21.0
71.36382	5.2
79.05509	355.1
79.08934	8.8
81.06931	2236.0
82.07295	38.3
83.04909	73.1
83.08572	1209.1
85.06446	159.0
85.10017	61.7
86.09204	191.8
87.04345	514.4
87.0808	8.0
91.0545	275.2
93.06926	147.7
95.08564	2356.4
95.21925	16.0
95.36555	25.2
95.61025	26.0
97.10069	1393.9
97.14655	9.1
98.06796	55.1
98.9054	152.2
99.04389	443.7
99.0807	241.5
99.47047	20.0
101.05939	368.7
101.32445	36.5
104.10551	724.1
104.21847	11.0
104.407	48.5
105.06907	225.0
105.65401	14.3
107.08646	456.0
107.12473	6.0
107.39765	13.2
107.79163	7.0
108.08873	97.6
109.10034	717.0
109.54195	5.2
110.10051	38.9
111.04276	347.7
111.07822	305.0
111.11655	142.6
111.31144	17.8
113.02016	42.0
113.05791	167.5
113.09645	238.7
115.03969	123.9
116.01928	15.4
117.0526	99.6
117.07078	46.0
119.08393	354.9
120.23371	9.1
121.06306	131.3
121.10056	572.8
123.07983	87.0
123.11633	1312.8
123.16365	15.3
123.30388	119.0
123.32806	10.2
123.44006	67.3
125.05828	252.9
125.09456	99.0
125.29823	27.1
126.09962	49.1
126.13477	66.1
127.07261	118.2
127.11047	288.1
127.14919	25.4
127.18263	7.2
129.05667	61.2
129.09012	56.2
131.08209	175.7
131.31905	37.0
131.45459	35.3
131.59406	32.0
133.09947	551.4
133.14638	15.3
133.27147	9.2
135.11642	461.0
137.09422	165.9
137.13165	433.4
137.41602	17.8
137.51674	9.8
138.18742	28.7
139.06953	39.7
139.11012	326.1
139.24185	25.8
140.11189	9.7
140.34297	23.0
141.0889	55.7
141.12442	117.2
141.71899	15.0
142.07109	27.5
143.06946	124.0
145.10074	938.8
145.1429	27.0
147.07919	299.8
147.116	311.3
149.09293	121.4
149.1335	107.5
151.0724	229.5
151.10976	66.2
151.14662	420.1
153.02097	92.0
153.08887	30.6
153.13028	48.5
153.25931	39.7
154.52315	11.3
155.10365	258.6
157.06264	92.0
157.08293	120.1
157.09978	164.5
157.12325	56.0
159.11528	288.7
159.15251	10.1
159.51686	23.0
161.05341	49.0
161.1311	751.2
161.63206	23.3
163.11353	295.1
163.14813	563.0
164.94363	53.3
165.12454	48.0
165.16377	294.2
165.21196	10.1
166.16435	240.8
169.10062	224.4
170.99458	119.5
171.09583	62.1
172.10454	178.4
173.09396	55.3
173.13257	45.5
173.22198	25.5
174.13724	50.1
175.14682	438.9
177.1264	134.2
177.16231	130.0
177.63507	38.7
179.02953	96.6
179.08412	6.3
179.10423	457.4
179.1433	967.5
179.17839	302.3
179.4929	6.0
179.55519	44.5
180.14754	202.9
181.09831	247.1
181.1176	257.7
181.15839	125.9
183.13777	173.0
184.0714	1214.2
185.13118	178.9
187.00737	122.1
187.10565	54.1
187.14726	444.6
187.20712	10.4
189.16493	438.6
189.38214	28.7
190.09009	18.0
191.10301	210.6
191.145	86.5
191.18196	185.2
193.11493	86.1
193.1545	137.4
193.19157	115.6
193.90706	74.1
195.11519	255.8
195.13463	257.9
195.16451	44.7
195.19124	6.0
196.07501	23.3
196.48181	19.0
197.13225	176.7
197.14912	73.8
199.13762	60.1
201.16394	312.0
201.20398	14.4
202.12892	99.6
203.14241	77.6
203.17805	303.6
203.22662	7.1
205.15771	163.4
205.19292	137.3
206.0318	102.4
206.06233	11.0
206.20486	26.8
207.01546	83.7
207.13339	136.9
207.17162	531.4
207.20563	123.3
209.13263	94.1
209.15189	93.7
209.40031	17.0
210.15321	184.4
211.1451	49.0
211.16264	85.8
211.19661	122.8
213.16612	21.0
215.14183	300.3
215.17914	257.1
216.1801	219.3
216.22398	19.0
217.15942	99.6
217.1974	183.7
217.24269	8.1
218.159	126.3
219.04501	20.1
219.11513	254.7
219.21053	302.1
220.06371	9.8
221.12999	61.3
221.15303	368.9
221.69014	32.6
223.16824	299.0
224.01463	12.0
224.17659	93.5
225.1226	91.5
225.16325	105.8
225.18382	129.6
225.69577	62.3
226.6998	16.8
227.13193	35.1
227.17287	98.4
229.15523	149.0
229.19498	145.2
229.29695	29.9
230.13443	37.5
230.16293	82.4
231.13025	116.9
231.17325	632.6
231.20515	537.5
231.39171	36.4
232.92299	41.0
233.15437	42.4
233.19028	298.0
233.22256	134.5
233.93961	12.0
234.19237	122.3
234.44469	15.1
234.94949	41.6
235.067	239.1
235.17113	361.0
235.20392	136.9
235.24809	18.2
235.4402	39.7
236.17236	42.2
237.18182	156.4
237.6169	6.0
238.16414	125.0
239.09384	66.8
239.17894	74.1
240.15779	37.5
241.15555	255.2
241.19038	185.3
242.19846	66.6
243.17651	59.2
243.2099	275.4
244.17412	139.1
245.19302	140.6
245.22511	159.1
245.48056	9.0
246.02817	97.5
247.07469	54.7
247.13429	17.1
247.16273	244.0
248.03899	146.9
248.16331	163.0
248.25153	14.9
249.0851	176.4
249.18304	484.9
249.22224	94.3
249.2549	29.4
250.18343	43.0
251.20261	483.0
251.2728	13.5
252.20694	41.1
253.19475	236.2
255.17726	376.5
255.20729	487.4
257.15045	182.5
257.18762	384.4
259.17111	82.4
259.20374	407.1
259.23355	228.4
259.27368	20.7
259.543	5.1
260.17841	92.8
261.10858	88.1
261.18137	97.1
261.22083	23.0
262.08127	88.1
262.22299	98.0
263.05853	125.8
263.159	90.2
263.20215	136.8
263.23413	254.1
263.29611	6.4
263.95416	29.1
264.2739	107.9
265.215	289.9
265.74631	24.3
266.09296	5.3
266.45694	17.5
266.98459	14.0
267.20886	252.0
267.2485	29.5
269.08093	83.3
269.21191	145.0
271.16693	30.5
271.20151	101.6
271.24545	130.2
273.02206	92.5
273.18686	196.0
273.24994	49.0
275.19788	459.2
275.23813	314.1
275.30576	11.5
276.20096	60.7
277.10791	171.8
277.2153	794.5
277.40964	15.2
278.09213	130.3
278.22693	14.2
279.09576	88.8
279.23199	842.8
279.31851	7.1
280.07507	80.1
280.12695	7.0
280.23624	141.9
281.0491	92.6
281.18161	148.7
281.22684	12.7
281.48474	11.0
283.20773	81.9
284.48236	23.3
285.11996	14.7
285.18326	360.1
285.25717	109.0
286.17981	79.6
287.16678	69.0
287.20273	54.1
287.23364	311.3
287.27722	135.6
287.54868	30.3
287.86258	32.5
287.88721	5.0
289.21869	279.6
289.24573	112.0
289.28949	86.6
289.33356	6.1
291.15536	26.0
291.2341	688.3
293.18637	66.6
293.21597	53.6
293.24326	157.1
294.24902	206.2
294.27698	101.9
294.31601	16.3
295.22229	243.6
295.2406	212.7
295.68021	129.4
297.18213	123.1
297.22351	91.2
298.23242	27.0
298.27814	104.4
299.23056	107.8
299.43475	14.0
301.15103	136.2
301.18375	70.7
301.24576	57.2
302.12463	19.6
303.2338	113.2
303.30261	116.0
304.11255	117.4
304.14807	118.2
305.14233	41.3
305.17981	102.5
305.24759	786.7
306.14255	131.3
306.23312	110.0
306.25491	74.0
306.82712	107.1
307.23978	75.3
307.60956	22.7
309.25284	59.3
310.26123	45.6
311.19882	51.1
311.23123	241.2
311.30386	6.1
313.20737	33.0
313.24341	55.9
313.27911	41.9
314.18073	38.0
314.25977	145.3
314.31628	5.2
315.19244	57.3
315.2308	31.8
315.27161	15.8
317.16989	51.3
317.23587	372.5
317.30115	13.2
317.68076	16.2
317.75351	23.0
318.24966	53.2
319.18698	156.0
319.22272	22.4
319.26459	204.2
321.21442	201.7
321.24362	112.2
321.27753	87.0
321.9451	40.1
322.08264	23.1
323.2406	99.9
323.27118	33.3
325.21759	212.0
325.25574	251.6
325.28833	90.8
326.10492	122.2
326.25061	20.4
326.96918	29.2
327.22897	169.9
327.26633	219.2
329.18939	23.6
329.24652	279.0
329.27966	301.4
329.8241	25.0
331.15619	27.4
331.2634	207.8
331.29755	67.2
331.95639	36.6
332.17117	25.8
332.44998	7.0
333.14102	112.4
333.18085	155.2
333.23456	51.6
333.27869	473.4
333.34985	6.2
334.15811	162.0
334.22141	7.0
334.27783	81.7
335.1622	273.8
335.2691	96.6
335.7381	28.3
337.26086	46.0
339.23465	32.1
339.27158	254.8
339.30374	113.1
339.70016	24.9
340.60669	34.2
341.01581	71.2
341.24567	849.6
341.28018	271.3
342.00488	27.8
342.285	88.9
343.26065	545.3
343.29907	79.9
343.4328	25.6
344.26468	68.1
345.27606	445.0
345.50137	43.6
345.75653	24.0
346.2565	28.3
347.24542	138.0
347.29272	355.7
348.29303	139.7
348.39334	5.0
349.02457	7.0
349.306	141.0
351.18423	9.0
351.26804	221.8
352.18649	78.7
353.24539	310.1
353.27716	246.6
353.31442	129.9
354.2496	58.0
355.00525	53.4
355.26059	531.6
355.29767	125.1
355.47876	62.8
356.26514	101.4
357.2793	378.4
359.25772	232.3
360.32251	50.0
361.26724	253.9
361.30341	125.1
363.1976	62.3
363.25708	16.0
363.27698	19.0
363.32104	305.7
363.73431	28.1
364.32877	192.6
364.35071	136.3
365.12238	50.9
365.27148	83.3
367.26089	609.2
367.29434	193.2
367.3367	137.0
368.27176	37.5
369.2738	1430.7
369.3494	94.0
369.4061	21.3
369.77676	27.2
370.27655	10.0
371.25766	565.4
371.32788	31.2
372.25903	181.1
372.28204	118.4
373.27972	462.5
373.35367	224.5
373.42276	5.2
374.31592	23.1
375.1868	28.6
375.24155	104.6
375.32565	110.0
375.37634	6.8
376.29947	56.6
376.66736	30.1
377.25858	316.0
377.27621	211.4
377.30942	146.3
377.33841	112.4
377.66727	33.0
378.14218	65.9
378.27103	114.1
378.34116	203.3
378.41275	7.3
379.27872	288.3
380.17862	50.1
381.2731	318.9
381.31378	50.0
381.36621	39.1
382.02866	25.9
383.29312	187.0
383.33176	74.1
383.57007	20.9
385.27249	80.4
385.31232	780.6
385.41412	9.2
385.54269	40.3
385.67755	30.3
385.75909	17.2
387.28876	761.8
387.36417	120.5
387.86923	9.4
388.09192	34.0
388.21097	106.8
388.25452	72.7
388.29599	120.2
388.33154	38.0
389.26651	543.6
389.33936	1580.6
389.60724	9.1
389.83566	17.4
390.07639	23.0
390.26694	53.5
390.3284	32.2
390.37775	112.2
390.85062	29.2
391.28293	427.8
391.35831	89.2
391.79697	15.8
392.28375	136.7
392.32947	16.5
395.28934	144.8
396.29269	30.5
397.30646	161.7
399.2207	20.0
399.27954	136.6
399.31653	132.4
400.32675	133.0
400.36841	20.1
401.28006	7.0
401.33871	223.6
401.57996	27.2
402.29776	12.0
402.3476	59.6
403.27765	171.1
403.35291	932.4
403.47043	5.0
403.65216	19.7
403.74319	47.5
403.85468	24.0
403.89114	18.2
404.29443	70.2
404.31171	77.7
405.21866	23.0
405.30106	1090.6
405.37549	415.6
406.302	171.2
406.34027	88.4
407.27945	76.0
407.35654	16.1
408.52628	41.9
409.00763	21.1
409.30331	32.0
410.05444	7.4
411.23624	50.2
411.32352	116.1
413.29556	205.0
413.35849	7.0
413.50708	5.2
415.04172	105.8
415.08701	8.1
415.32599	13.2
415.36258	32.2
416.03116	37.5
417.2919	400.8
417.32965	157.5
417.36826	320.5
418.26468	9.4
418.37238	33.0
419.31488	266.8
419.35815	144.7
420.31729	55.4
421.2634	61.1
421.34592	41.2
421.39453	138.3
421.45499	8.0
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427.38342	201.0
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428.72528	36.2
429.33081	95.6
429.35056	124.3
430.00549	32.5
431.19427	37.0
431.30597	220.9
431.96051	22.0
432.22958	60.0
434.2836	40.5
434.78235	14.1
435.26941	27.5
435.63266	60.1
437.21588	47.0
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437.55054	17.3
438.56226	11.0
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439.31998	33.2
439.35593	74.1
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442.03931	15.2
443.00137	5.1
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444.57635	22.4
446.24384	141.6
447.27142	28.4
447.31598	60.9
447.35986	374.9
448.37643	124.3
448.41309	28.1
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450.58167	88.4
450.60751	52.0
450.64688	8.0
455.38742	766.7
455.49335	15.8
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456.34845	14.0
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507.3931	9.0
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511.45425	70.7
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519.21875	12.0
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519.35297	598.3
519.40106	9297.3
519.6059	33.4
519.7215	24.4
519.86963	34.7
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519.97284	46.3
520.03369	35.1
520.12225	36.7
520.16998	15.0
520.24353	45.3
520.33862	339.1
520.40436	1254.1
520.51337	30.6
520.56671	30.2
520.66101	73.8
520.72821	28.7
520.82861	11.3
521.08966	20.2
521.45703	11.3
552.39227	59.0
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643.47919	32.1
651.44476	110.9
664.44061	58.5
720.18872	33.2
721.1701	46.3
781.8136	14.8
853.51349	166.9
853.62372	6.1
855.51227	34.2
987.99023	34.2
1016.10217	13.4
END IONS

BEGIN IONS
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 84.0944; sirius atomic difference: 6C, 12H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009INJ
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009INJ
SCANS=2922
ADDUCT=[M+H]+
EXACTMASS=518.397635396635
FORMULA=N/A
SPLASH=splash10-014j-2659440000-edaf40466acb7415cb08
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
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73.06364	218.1
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83.05276	7.1
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83.10983	9.2
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86.09417	131.1
87.04558	272.3
87.07395	11.2
89.05623	57.7
93.06955	504.1
93.10613	16.0
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97.10164	1012.3
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97.73726	22.2
99.04404	463.8
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104.1061	211.7
104.14777	10.1
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107.04751	102.3
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111.04383	178.2
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123.07677	66.7
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125.09637	788.6
125.12625	63.5
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129.07307	68.2
129.1248	25.2
131.08578	78.1
133.10004	458.5
133.13393	22.1
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137.18628	7.0
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149.13116	99.1
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157.07996	62.5
157.11716	50.6
158.10568	92.2
159.07387	11.3
159.11537	277.1
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161.13092	817.2
163.07245	46.0
163.10857	96.5
163.14714	303.6
163.196	11.1
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167.10387	120.6
171.10143	1443.7
171.45076	13.0
171.87984	24.7
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175.10818	12.0
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175.18513	15.6
176.15033	74.6
176.4299	10.8
177.12614	23.8
177.16389	226.8
178.16319	24.3
179.14328	9.1
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181.16039	56.0
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184.07249	684.5
185.1337	121.7
187.14658	374.8
187.19263	7.2
187.42906	8.2
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187.86301	23.1
188.11465	61.8
188.5976	23.0
189.09003	7.1
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189.38663	11.1
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191.16714	25.8
191.18071	29.4
193.12151	335.7
195.13641	270.2
196.19791	21.2
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199.14404	157.8
199.63879	6.0
200.14977	64.2
200.17813	9.4
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205.11655	37.6
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215.24672	7.1
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217.22139	47.3
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223.11475	41.1
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227.17914	328.8
228.15131	89.8
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235.02003	122.8
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237.11481	64.9
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237.45107	27.1
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288.27362	50.9
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289.24231	199.6
291.15872	31.1
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291.228	28.1
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293.21884	114.4
294.21124	157.0
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301.23776	50.5
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009INK
PEPMASS=519.404934
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 84.0944; sirius atomic difference: 6C, 12H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009INK
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009INK
SCANS=2923
ADDUCT=[M+H]+
EXACTMASS=518.397634353299
FORMULA=N/A
SPLASH=splash10-014i-4879770000-dbbb589948afc80e415c
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
43.01743	92.8
43.05506	502.1
43.07854	11.3
43.36475	52.7
55.01723	104.6
55.05637	380.7
55.19751	26.2
56.05913	160.2
56.58583	67.0
57.07024	887.0
67.05419	701.5
69.07007	1326.9
69.1106	16.1
70.21059	50.6
71.04809	180.2
71.08504	907.5
71.10891	24.0
73.04642	62.7
73.06475	202.3
73.09904	9.0
73.39094	66.9
74.09621	181.5
75.49396	18.1
77.03723	93.8
80.05461	78.3
81.07007	1075.6
81.10272	17.0
81.46349	6.1
83.04871	318.8
83.08542	839.7
83.13927	7.4
85.06647	330.3
85.10163	99.7
87.09864	159.6
88.11371	64.3
90.97731	262.8
93.06869	429.3
95.08542	1736.9
95.25111	24.3
95.34219	6.1
96.96501	44.0
97.00355	91.2
97.06363	82.3
97.10078	387.9
97.19492	7.1
97.51059	20.1
98.10278	171.3
99.04497	83.4
99.08054	518.8
99.38442	44.3
100.05001	36.4
100.08307	54.0
100.11324	11.1
101.06026	750.9
101.10607	12.5
104.10647	953.1
105.07051	66.5
107.04994	141.0
107.08377	559.0
107.12136	16.4
108.01649	65.0
109.10071	1166.9
109.13834	18.2
109.89628	24.0
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111.04353	1436.8
111.07983	75.7
111.11691	154.3
111.14582	43.6
111.16205	31.7
111.26411	13.6
112.04545	166.1
112.08047	63.2
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119.08596	191.7
121.06426	62.3
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121.30801	5.0
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123.08063	240.5
123.11517	252.0
123.31519	8.1
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125.09589	246.8
125.12943	22.0
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127.11009	50.3
129.05283	102.0
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131.04596	76.0
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133.06305	51.9
133.10164	513.9
135.08278	143.9
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137.17018	10.3
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149.0954	310.0
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153.05286	75.0
153.09193	52.1
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153.5222	24.1
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155.10391	107.5
157.09407	89.0
157.64778	74.6
158.10706	94.6
159.0631	151.9
159.07945	274.4
159.11612	319.9
160.11742	151.3
160.87354	68.9
161.09204	32.2
161.13129	291.3
163.11131	172.8
163.14857	841.7
163.2058	20.0
164.03175	29.1
164.07707	34.2
164.14897	27.5
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165.16263	120.7
166.09273	56.2
167.08588	100.1
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167.3951	8.0
167.49338	10.6
169.10074	83.5
169.1234	292.0
170.99715	74.9
171.11198	260.6
171.15945	11.0
171.66159	46.5
172.12085	79.1
173.13152	395.5
175.11021	88.7
175.14725	414.0
176.14247	129.8
177.16264	153.8
177.93103	88.1
179.0585	79.8
179.10454	80.6
179.14436	204.0
179.17564	164.6
181.11961	158.4
182.99974	123.1
183.11559	138.3
183.15356	11.7
183.9955	106.2
184.0237	6.4
184.0721	2241.7
184.12135	16.0
184.15477	95.3
184.23465	15.6
185.13371	126.2
186.76007	62.1
187.14708	498.5
188.10779	201.0
188.14934	66.0
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189.21927	6.0
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191.18134	200.1
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213.12946	85.8
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231.41852	20.1
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249.18488	57.3
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251.25632	10.2
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255.08151	127.6
255.1732	53.3
255.20871	64.2
255.85893	24.0
257.15665	78.0
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257.22522	84.1
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259.23801	71.4
260.01428	25.9
260.23856	17.4
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263.11877	31.3
263.19772	143.0
263.24066	119.4
264.11819	10.1
264.20331	49.2
264.26514	41.7
265.1489	26.7
265.21469	310.6
265.62363	5.1
266.85696	5.0
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271.11185	16.5
271.16934	237.1
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273.18317	158.8
273.2146	234.2
273.2475	55.4
275.19882	358.7
276.20728	95.8
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277.08722	166.3
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277.21405	528.7
277.38892	62.6
278.22641	14.1
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279.8963	9.8
281.04858	61.7
281.19354	70.2
281.22253	83.0
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285.49594	62.6
287.19965	214.5
287.23184	85.0
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289.21161	357.0
289.54108	10.3
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291.29593	8.2
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292.35266	10.3
293.20734	145.7
293.24588	324.0
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293.60263	19.0
294.24069	42.1
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295.12671	156.7
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307.22986	55.0
307.25919	92.2
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309.11862	93.5
309.21228	139.6
309.25778	34.3
311.23206	315.4
311.31183	7.9
311.65878	30.2
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315.19147	38.6
315.23602	105.0
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315.30994	33.6
316.23795	70.6
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325.24915	244.1
325.95947	48.5
326.22159	48.1
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327.62369	52.1
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329.35696	9.0
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331.29764	47.6
331.34161	33.0
332.12186	98.6
332.1416	84.7
332.26111	105.5
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333.16629	156.1
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335.16083	471.5
335.23703	157.2
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336.24149	42.9
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341.2774	211.0
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345.35181	9.4
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347.44208	19.6
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350.25253	47.2
350.28787	110.1
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351.30753	65.0
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352.36038	5.6
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353.50107	35.0
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359.42126	28.0
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367.21841	52.2
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460.37854	48.4
460.71014	45.7
461.25006	38.6
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466.19244	28.6
466.37244	108.1
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467.43164	7.0
469.33441	46.3
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470.15097	51.9
473.26199	92.0
473.38181	182.9
474.28143	160.4
474.33716	134.1
474.36313	99.9
475.28564	66.1
475.38269	14.1
475.98944	14.1
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477.22937	85.7
478.12671	83.1
478.27582	57.2
479.13586	46.1
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483.27026	5.3
483.38187	3204.1
483.52258	18.0
483.66235	15.3
483.7244	49.3
483.8591	30.1
484.0527	22.1
484.38284	718.5
484.70859	6.0
485.32639	31.2
486.96487	127.0
487.27075	129.9
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487.37686	193.1
487.43033	20.5
488.32922	184.6
488.40811	12.7
491.41312	149.3
492.27167	58.0
501.25543	187.2
501.3927	6389.0
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501.71036	101.6
501.76086	10.0
501.84186	33.4
502.10132	9.8
502.13483	42.0
502.2128	62.5
502.27328	19.5
502.32733	292.7
502.39716	782.7
502.52661	16.1
503.08395	14.2
508.35782	56.3
516.43335	27.1
519.06836	37.0
519.23688	56.4
519.28302	413.0
519.40009	9782.2
519.61517	6.0
519.67072	33.0
519.73425	72.4
519.85266	28.1
519.8725	44.5
519.93353	61.3
520.05127	24.5
520.09589	253.8
520.16309	57.3
520.21808	44.0
520.28845	315.4
520.34003	956.1
520.40234	1481.8
520.53558	20.1
520.57483	14.2
520.63898	32.4
520.83667	16.0
521.05713	19.2
521.2182	35.7
521.96399	51.3
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533.34778	51.5
538.94421	36.9
574.33521	138.9
579.00208	16.1
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613.63751	13.1
703.97791	16.9
731.63806	28.8
763.06592	5.0
770.8089	13.3
776.60925	37.8
950.49243	87.9
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009INL
PEPMASS=519.405045
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 84.0945; sirius atomic difference: 4C, 14H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009INL
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009INL
SCANS=2924
ADDUCT=[M+H]+
EXACTMASS=518.3977447
FORMULA=N/A
SPLASH=splash10-014i-0143190000-8ceb699b6f39dfd746ea
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
75.22417	37.0
83.04441	42.0
111.11209	34.0
115.03732	34.0
123.11027	40.0
125.13134	38.0
129.05214	32.0
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141.05078	27.0
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145.09998	44.0
149.0936	31.0
155.10654	46.0
165.13521	33.0
167.14314	33.0
175.1413	28.0
175.16246	24.0
179.10936	25.0
185.04713	28.0
193.15697	31.0
195.17017	23.0
198.02989	45.0
203.01572	21.0
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205.16144	34.0
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208.21207	21.0
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219.13951	24.0
223.17049	26.0
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237.11632	45.0
237.14529	43.0
239.13152	41.0
239.16281	661.0
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240.1622	108.0
241.16978	49.0
246.1541	27.0
248.17563	18.0
251.19077	28.0
255.11848	32.0
257.17746	39.0
265.22064	56.0
276.17502	45.0
294.24551	33.0
303.23233	209.0
304.23157	82.0
307.26682	27.0
321.14987	26.0
321.24658	34.0
325.05011	29.0
325.2666	47.0
326.2478	32.0
329.28357	66.0
333.2869	51.0
337.12613	26.0
337.23987	36.0
339.24063	30.0
345.28467	48.0
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349.28787	17.0
351.29608	46.0
357.1416	34.0
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358.34515	23.0
360.26071	22.0
361.30566	40.0
365.34024	19.0
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370.19345	24.0
371.34503	26.0
373.3028	17.0
373.82852	33.0
386.32291	17.0
387.27774	19.0
389.33713	48.0
391.28378	19.0
391.35757	35.0
391.38776	32.0
393.31039	40.0
401.33878	26.0
405.30231	31.0
407.31445	19.0
418.30234	16.0
421.2453	60.0
442.25177	24.0
452.31	34.0
467.37668	22.0
484.49969	26.0
485.36023	24.0
485.40811	67.0
487.40912	42.0
491.97943	25.0
498.34766	27.0
499.44586	33.0
499.48697	23.0
503.33078	18.0
503.40643	270.0
504.41415	31.0
505.42502	106.0
506.42386	24.0
509.60284	39.0
514.02612	20.0
516.10895	19.0
516.33716	26.0
516.77362	35.0
517.33374	24.0
517.39185	182.0
518.02106	29.0
518.27478	19.0
518.3847	52.0
518.43237	19.0
519.26086	32.0
519.32861	49.0
519.4021	1142.0
519.6969	20.0
520.07733	22.0
520.35486	96.0
520.40588	306.0
520.58301	63.0
521.42133	213.0
522.43347	69.0
522.61597	88.0
522.90845	21.0
523.05707	25.0
523.17242	29.0
523.37518	56.0
523.59839	54.0
540.39819	22.0
589.23505	30.0
795.55286	16.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009INM
PEPMASS=519.405067
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 84.0946; sirius atomic difference: 6C, 12H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009INM
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009INM
SCANS=2925
ADDUCT=[M+H]+
EXACTMASS=518.397766596137
FORMULA=N/A
SPLASH=splash10-0gc0-4898570000-6e017f9aad0f2b270c16
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
43.01791	93.9
43.05526	438.6
43.0895	5.6
44.05019	1384.7
44.32661	35.1
45.03431	232.2
55.01686	131.1
55.05446	436.1
55.0824	12.1
57.06955	971.3
57.10026	9.0
62.52583	13.2
66.78999	24.9
67.05448	224.9
69.06989	817.3
71.04828	194.5
71.08608	233.4
74.09534	13.4
77.36183	6.6
81.06996	1330.0
81.1118	22.5
81.39079	55.0
83.08417	525.2
84.0891	215.2
85.02589	43.8
85.10056	163.0
86.09702	104.0
87.04243	64.6
93.0703	27.3
94.07301	241.1
95.02297	76.0
95.04712	112.0
95.08524	1095.8
97.1004	672.7
99.04462	128.0
99.08243	140.0
101.02446	208.6
101.05944	132.4
102.55669	6.2
103.94067	93.1
104.10516	207.5
104.25753	31.4
105.06866	303.3
107.04971	200.7
107.08192	85.4
109.059	20.0
109.10194	954.7
111.04229	351.3
111.08114	317.9
111.11639	221.1
111.29288	22.2
113.06118	171.0
113.09081	21.8
115.03773	235.0
115.07465	452.4
117.06698	39.1
119.08611	205.1
121.10156	567.7
121.15058	8.0
123.0796	232.8
123.11663	668.6
123.49284	29.1
124.9979	104.4
125.05952	57.3
125.09472	254.4
125.11047	134.7
125.13133	94.1
126.13721	39.8
129.05463	259.2
129.06635	167.9
129.09016	272.7
131.08154	258.9
133.10098	184.9
133.2502	9.1
135.08002	124.8
135.11693	495.8
136.35159	21.0
137.0934	414.2
137.13138	324.8
137.17719	7.0
137.7532	32.4
138.06371	257.1
139.07228	131.6
139.11053	274.6
141.08867	205.7
141.12141	84.2
142.02347	41.6
143.08009	29.1
143.10527	254.1
143.14165	13.8
145.1012	306.2
145.15863	8.2
147.08138	207.9
147.1144	116.3
148.59399	39.2
149.09746	35.2
149.13411	421.1
149.46074	11.6
151.10956	125.3
151.14912	179.0
151.75592	30.2
153.09186	313.2
153.13634	7.8
153.16148	120.7
155.00998	139.3
156.075	341.0
156.12131	6.2
157.08505	188.1
157.09851	238.8
159.1185	427.2
161.09506	359.2
161.13187	116.1
163.0022	108.0
163.10835	228.5
163.14601	406.0
163.17958	25.9
163.20586	9.1
163.4633	50.8
165.16437	275.2
167.10669	37.1
167.14001	41.9
169.10072	140.5
169.89647	19.3
170.98602	16.4
171.10487	409.1
173.12856	91.6
174.1337	20.0
175.10768	86.0
175.14825	177.9
177.16403	18.5
180.35564	16.2
181.05049	32.7
181.08029	61.3
181.12108	83.6
181.14932	6.0
182.08582	265.8
182.14908	14.3
183.07933	20.8
183.57838	23.8
184.07312	3785.9
184.12083	32.3
184.24823	14.2
184.41333	47.9
184.49829	13.0
185.08058	17.1
185.13255	114.9
187.14742	274.5
189.16261	391.1
191.17444	150.5
191.60875	26.2
192.18106	126.8
193.11797	101.1
193.19374	311.4
195.52107	71.5
196.01392	60.2
197.01395	98.2
199.10727	82.1
199.14789	118.2
201.1273	37.9
201.16203	299.0
202.16913	194.8
203.17674	42.0
205.05623	35.7
205.15871	445.0
205.2142	13.1
206.10303	21.6
206.16365	122.7
207.21147	100.3
207.25089	5.2
207.45712	43.5
208.04852	12.1
208.18645	17.8
209.07735	59.3
209.11766	218.3
209.15363	187.0
209.99751	102.6
211.0291	80.2
211.07025	112.7
211.14549	62.3
213.16107	92.8
214.33115	98.3
215.18124	89.1
217.15494	453.9
217.1962	84.1
218.02156	18.2
218.14398	67.6
219.1412	73.9
219.21141	173.6
219.369	26.6
219.46577	12.7
220.9221	10.3
221.10393	106.1
221.13629	103.3
221.15529	153.1
221.22717	59.0
223.06419	88.0
223.1721	445.5
223.84482	19.4
224.1758	169.1
227.14325	43.5
227.17867	88.0
229.16351	74.4
229.19005	86.7
229.33492	39.7
231.13568	10.7
231.17264	893.4
231.24727	6.1
231.83453	45.5
233.13054	168.8
233.15524	97.4
233.22517	20.0
235.12787	138.3
235.17366	21.2
235.20499	50.0
236.16953	70.8
237.1427	289.5
237.18167	88.5
238.14868	414.7
238.82883	13.6
239.16203	3740.7
239.26445	109.6
239.36722	16.1
239.38539	44.0
239.52156	20.4
239.55573	18.2
240.1656	497.2
241.16885	180.2
241.18912	144.3
242.15691	22.7
242.20288	129.8
243.17137	54.4
243.20943	358.7
243.27235	9.0
243.50723	35.3
245.19144	164.0
245.2229	131.2
246.19467	42.8
246.23022	78.1
247.16747	82.2
247.20767	78.4
247.23555	119.2
249.18347	170.6
249.24847	13.0
250.18817	150.1
251.14026	197.1
251.20203	338.1
252.20457	5.3
255.1739	138.7
256.17288	127.5
256.39297	58.8
257.18506	208.1
257.22812	122.0
258.1044	59.1
258.20612	64.2
259.16742	102.0
259.2045	58.9
259.22833	44.5
261.18161	142.3
261.22073	79.1
261.26031	66.3
262.25128	235.7
263.20135	89.0
263.25488	407.9
263.72742	19.3
264.20264	120.0
264.23557	117.3
265.14093	113.1
265.19269	137.6
265.21591	326.2
265.24533	165.8
269.19452	113.4
269.22964	140.2
270.75378	17.0
271.16904	229.7
271.24631	30.9
271.65579	16.5
272.25073	64.2
273.18475	260.1
273.2562	289.1
274.2558	62.1
275.17087	20.1
275.1998	228.2
277.18695	46.1
277.21686	393.7
278.22345	119.4
279.19003	27.5
279.23236	689.8
279.59109	8.2
279.63339	66.7
279.66095	52.1
280.23126	120.0
280.73264	65.2
281.05118	273.7
283.2027	339.0
283.23978	103.4
285.25302	116.6
285.28934	16.0
287.19705	66.0
287.27658	135.5
289.19617	131.9
289.24509	57.9
291.15192	146.0
291.18719	48.1
291.22931	303.0
292.66461	28.1
293.18802	122.2
293.24847	189.8
293.66714	30.0
295.22488	413.8
296.71634	26.3
297.18765	41.3
297.21771	51.0
297.25961	41.0
299.20135	70.4
299.27756	28.0
301.2131	240.2
302.20245	35.9
303.22925	639.0
303.28491	12.5
304.23691	130.0
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306.24814	39.0
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307.26343	180.9
309.25537	113.2
311.27151	65.8
311.30804	6.0
311.51761	23.4
313.20682	81.0
313.28394	161.5
315.26489	421.1
317.19525	64.3
317.24744	147.6
319.25726	329.3
319.87805	18.5
320.54211	30.2
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322.17545	17.4
322.23682	58.8
323.24429	123.2
324.23972	82.9
325.28442	209.7
326.15765	60.0
326.22049	6.2
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327.27066	136.2
328.29007	42.2
329.28195	282.5
329.31601	100.2
329.51999	23.9
330.25259	39.8
331.26553	76.1
331.29593	271.6
333.23264	31.8
333.28009	1079.4
333.38181	7.1
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334.27322	30.9
335.29111	51.6
336.23581	98.1
337.24289	91.3
337.29544	157.1
337.3371	15.0
338.25073	61.0
339.23035	115.3
339.26376	97.2
341.24301	27.2
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342.03537	51.4
342.25418	71.9
342.28424	137.5
342.59433	46.7
343.26245	152.8
345.246	25.4
345.28049	326.4
345.30875	251.0
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347.22208	69.6
347.29492	445.9
347.36761	14.1
348.30295	47.4
348.3624	1582.4
349.23056	36.7
349.28577	100.8
349.31027	233.1
349.4024	5.5
351.26199	221.4
351.30167	135.2
353.24109	146.4
353.27957	141.0
353.31955	170.1
355.25977	306.4
355.29581	159.2
355.33148	114.8
356.30429	24.2
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359.26154	120.6
359.28223	68.1
359.3233	33.9
359.5668	65.2
359.82648	12.0
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361.27377	363.2
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362.31284	93.8
362.86069	54.3
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364.26523	89.4
364.31729	31.4
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368.27225	146.1
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370.10818	19.1
370.28885	34.1
371.25934	229.9
371.28784	195.1
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372.29193	44.5
373.2738	76.4
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375.32205	263.6
375.42975	55.1
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375.85074	52.1
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377.20697	50.1
377.27649	175.3
377.32941	173.3
378.26996	123.6
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383.29858	170.1
384.30127	60.3
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385.31427	262.3
386.31055	25.3
387.17307	40.1
387.28461	113.4
387.32465	96.6
387.35754	32.0
389.26413	179.2
389.33823	541.3
390.03171	32.4
390.1622	20.1
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390.35028	147.4
390.40952	23.1
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391.3522	219.1
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395.29202	201.1
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399.2713	170.9
399.32428	57.0
399.6452	136.2
400.69412	60.0
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403.25964	41.1
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403.35699	338.7
404.28317	100.5
404.31607	41.3
405.29178	248.7
405.36679	897.1
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406.3121	47.4
406.37827	8.6
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410.3093	72.1
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448.75674	36.0
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456.3046	18.5
457.39929	116.1
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483.59875	6.4
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519.8988	56.1
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520.95386	23.6
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521.45386	20.0
542.22595	15.1
547.47736	74.4
548.65643	15.0
549.39594	107.7
604.87958	14.1
611.85327	27.6
671.4469	42.3
741.48822	9.0
751.86188	81.1
769.56836	43.6
854.59869	23.4
904.22845	16.4
961.74896	18.1
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009INN
PEPMASS=519.405058
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 84.0946; sirius atomic difference: 6C, 12H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009INN
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009INN
SCANS=2926
ADDUCT=[M+H]+
EXACTMASS=518.397758019301
FORMULA=N/A
SPLASH=splash10-014i-4889560000-558b61ca592bfeb0b262
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
43.01813	109.5
43.05398	125.3
46.06359	52.0
55.0175	150.0
55.0399	6.1
55.05414	565.4
55.40889	12.8
57.06995	456.8
57.42857	36.6
59.04813	217.4
60.08007	150.1
67.05456	920.8
67.11938	23.1
69.03371	229.6
69.07101	332.0
69.09965	16.0
69.9107	13.4
71.04886	202.9
71.08578	446.8
71.11742	20.0
72.0807	67.2
74.09608	90.6
81.06964	991.4
81.10497	12.6
83.04911	112.5
83.08559	1053.4
85.06323	147.7
85.10017	338.1
85.22828	37.6
86.09393	31.0
87.04305	74.3
87.97726	58.4
91.05187	94.0
93.06906	247.6
94.07349	117.9
95.08482	645.1
97.06548	429.8
97.10234	1404.2
97.13982	38.9
97.15699	13.0
97.31474	45.7
97.33473	5.1
98.10375	192.3
98.13904	8.0
99.04475	666.6
99.08015	735.0
99.12161	8.1
99.19682	23.0
100.11234	328.3
101.05698	148.5
104.10632	561.1
104.13354	22.0
104.24362	19.8
104.52951	14.6
104.86221	32.1
105.06933	84.0
105.08685	44.3
105.10271	33.0
107.08246	62.5
109.06281	27.5
109.10073	1055.6
109.38126	29.8
111.03694	67.4
111.07991	149.4
111.11	27.1
113.06094	65.0
113.09793	39.1
115.03782	342.3
117.05769	246.8
118.07367	95.4
119.08225	166.2
119.10505	12.1
119.16383	64.2
119.18459	6.1
121.06318	80.1
121.10052	469.8
121.67959	23.0
123.07835	100.3
123.11597	491.3
123.30122	12.2
125.05624	49.1
125.09601	1786.7
126.09874	83.4
126.13103	31.0
127.07459	139.8
127.11324	18.2
130.16206	71.1
131.08511	541.6
132.08882	112.3
133.06694	44.1
133.09973	849.0
133.14819	14.6
135.07991	141.2
135.11397	244.2
135.4397	29.1
137.06013	160.3
137.13127	243.0
137.18147	10.0
139.11082	54.9
140.07748	210.5
141.89728	45.4
143.08313	144.3
143.10066	123.3
143.13437	7.0
145.09961	396.9
146.9817	162.9
147.07971	420.8
147.11523	644.1
147.18163	6.0
148.06781	187.8
149.13446	530.5
151.07442	10.8
151.11107	86.5
151.14586	127.5
153.09178	312.2
153.12996	16.1
155.086	105.1
155.10867	644.9
155.65404	32.3
159.08304	159.5
159.11664	326.5
159.17349	7.4
161.09779	70.1
161.13185	819.9
163.14331	156.5
164.85274	129.8
165.12581	118.0
165.16168	20.0
167.10722	35.4
169.09538	35.1
169.51151	34.9
170.99612	204.3
171.09906	482.1
171.11406	409.3
171.63818	25.8
172.1207	66.6
173.09544	118.7
173.132	175.1
173.46533	64.8
175.10748	63.3
175.1468	262.6
177.16423	700.0
180.83368	6.3
181.08289	76.2
181.09918	60.1
183.13918	155.4
184.07169	697.0
184.11713	65.2
184.50826	6.2
184.9901	161.5
185.09633	185.8
185.12622	89.6
185.1494	174.0
187.10765	73.4
187.14569	250.3
187.49129	9.0
188.14899	51.0
189.16373	417.4
189.21687	11.1
190.09406	139.4
190.16739	34.7
191.18327	147.0
193.08856	15.3
193.19572	30.4
193.2968	23.5
194.19768	41.1
195.17281	16.4
201.16595	84.7
203.14319	160.2
203.17873	135.0
205.15482	18.1
207.13672	203.9
207.17261	430.1
207.21115	249.6
208.13776	152.4
208.17972	58.8
209.15154	184.4
209.27103	8.1
211.14565	112.1
213.11032	118.1
213.15765	146.6
213.17885	155.7
213.22209	8.0
215.12549	11.3
215.17789	373.2
215.57782	12.4
216.14191	160.0
216.19275	8.1
217.15558	54.1
217.19374	342.4
217.24744	9.2
218.05286	18.1
219.1422	37.1
219.17323	242.1
219.20981	291.6
221.15338	407.0
221.18834	84.7
223.12978	16.6
223.16782	381.2
225.12524	88.7
225.14424	26.8
226.16617	263.9
226.23689	6.0
227.1777	160.7
229.11986	173.6
229.16125	40.2
229.19153	209.0
231.172	376.6
231.21008	237.5
232.18201	148.0
233.22249	150.4
233.56215	49.5
233.64014	35.6
235.14461	140.6
235.17	242.8
235.20055	99.0
237.14667	207.3
237.18074	98.0
237.4034	77.4
237.42365	33.0
237.50639	70.6
238.14262	16.0
239.12439	240.6
239.15503	126.8
239.17831	214.6
239.23318	5.0
239.76338	18.4
240.16141	143.3
240.1805	146.1
240.22549	9.7
241.07692	136.2
241.15764	72.0
242.19229	97.0
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243.20984	406.3
243.6479	38.0
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244.21004	124.2
245.18727	141.1
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246.22786	55.6
246.57158	30.1
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247.23898	171.1
247.29291	11.0
248.17451	84.0
249.18652	67.5
249.21771	189.6
249.25787	147.1
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250.09683	79.3
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252.18086	80.6
252.75862	15.0
253.0296	21.0
253.05357	82.4
253.19106	221.7
253.71059	56.1
255.17026	98.6
257.19012	307.5
257.21872	119.5
257.72632	67.8
259.17148	37.2
259.20847	52.5
259.23541	53.1
260.16547	72.0
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261.14401	151.4
261.18799	115.7
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261.26044	18.2
263.12463	151.2
263.17236	122.4
263.20059	253.0
264.15289	46.1
264.26416	102.1
265.15863	43.1
265.21823	25.8
267.15067	33.8
267.18729	149.8
269.18222	76.7
269.22903	241.1
269.30832	6.1
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271.24014	52.3
271.25906	9.2
273.18353	292.3
273.2197	127.8
273.25189	33.8
273.83469	11.2
274.1814	30.0
275.19846	367.1
275.23618	58.0
275.27036	84.1
275.9838	19.1
276.18893	53.1
277.17603	118.9
277.21622	587.5
277.28229	18.0
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280.21161	168.4
280.23563	212.1
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281.05417	130.0
281.20306	95.6
283.2019	59.3
285.17905	18.9
285.21954	44.1
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289.29364	85.6
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293.3522	41.2
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297.25034	59.8
297.50006	15.4
297.68622	28.1
299.19839	60.2
299.23022	56.0
299.27216	36.0
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299.80197	30.1
301.17633	76.0
301.21295	66.0
302.22324	44.5
303.04865	21.2
303.21512	145.8
303.23254	104.3
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305.20428	82.5
305.23993	95.0
306.12253	159.0
306.52289	20.1
307.16431	91.5
307.22202	219.7
307.25449	58.1
309.25769	81.1
311.14404	90.7
311.19214	45.1
311.24054	46.1
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312.27383	112.2
313.24854	88.1
313.28647	677.1
314.46918	48.2
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316.27161	99.8
317.24557	26.7
318.24377	145.0
319.25879	137.9
321.20065	270.3
321.24799	111.0
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322.23871	48.0
322.35764	40.8
323.2197	43.0
323.24539	100.4
325.24838	26.0
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326.96936	22.2
327.23077	115.2
327.32092	10.0
328.47421	28.5
329.24338	128.0
329.28525	606.1
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329.62177	31.3
330.28235	23.4
331.26151	217.0
331.29703	866.2
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332.50708	17.0
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340.3002	97.5
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347.29288	1058.5
347.36224	9.2
347.73291	12.9
347.77768	47.0
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349.30579	109.3
351.22913	28.7
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352.16608	51.1
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353.276	161.8
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356.25763	51.5
357.23096	15.2
357.27896	296.4
357.83594	37.1
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361.31082	65.0
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367.29471	188.6
368.25934	62.8
368.29688	46.7
368.3418	61.1
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369.36661	14.6
369.60098	6.1
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369.69327	11.3
370.14856	30.8
370.28314	101.0
370.50714	211.2
370.60449	7.1
371.19965	90.6
371.25815	123.5
371.29135	155.9
371.32501	82.3
372.25586	88.6
373.27103	232.3
373.31207	153.7
374.27139	51.5
374.30914	18.0
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375.32578	13.0
377.26184	33.2
377.30487	109.0
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377.43744	7.2
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378.34335	27.4
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381.3447	5.2
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383.29251	496.4
384.05768	26.1
384.28516	25.0
385.27426	37.1
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385.43918	48.5
385.66611	33.1
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387.29044	755.3
387.35327	82.5
388.33798	41.8
388.75345	32.3
389.16968	15.1
389.26721	508.4
389.33972	356.8
390.29501	38.4
390.34119	128.0
390.86078	61.5
391.28012	282.7
393.30389	76.4
395.27759	810.1
395.34445	12.3
395.6246	69.5
395.81662	22.2
396.27905	141.2
397.30966	131.1
399.25607	96.6
399.31876	105.0
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402.17679	23.5
403.2818	45.1
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405.371	161.5
405.41238	31.4
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410.30441	15.2
412.30649	47.4
417.28653	156.9
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419.31241	556.1
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420.31696	53.1
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421.30078	33.1
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424.8786	127.2
428.0965	140.2
431.30334	98.1
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433.27618	47.1
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478.26901	93.0
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501.67487	30.0
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501.97089	39.1
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502.20856	5.5
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502.5788	18.0
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503.40683	77.4
504.31439	15.0
517.25159	45.0
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518.5863	35.0
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519.2514	121.4
519.31256	49.3
519.40094	7281.5
519.5332	60.0
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519.77338	33.0
519.80511	15.1
520.13208	94.5
520.33441	125.2
520.40131	1334.0
520.50354	31.8
520.68024	41.1
520.83636	23.8
520.94745	38.3
521.09784	26.3
521.26508	31.9
521.37616	29.0
521.86017	63.1
547.1355	21.1
558.16016	6.5
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634.93146	20.2
679.22217	71.9
694.46796	38.0
768.59241	85.4
793.03766	11.1
808.60004	66.1
838.66736	12.8
845.14294	15.4
853.62622	13.0
854.66882	22.4
855.63171	118.9
855.7002	12.1
876.94635	14.7
955.62775	47.2
1076.6261	30.0
1099.85632	17.0
1104.7865	23.2
1128.13098	7.0
1130.68958	10.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009INO
PEPMASS=519.405138
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 84.0946; sirius atomic difference: 6C, 12H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009INO
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009INO
SCANS=2927
ADDUCT=[M+H]+
EXACTMASS=518.39783835
FORMULA=N/A
SPLASH=splash10-014i-0565590000-cabcf3dd89878293850c
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
81.07401	87.0
83.08586	68.0
95.08574	62.0
109.06624	44.0
109.10217	66.0
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111.04809	70.0
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112.04948	50.0
117.05238	32.0
123.08018	31.0
124.12099	38.0
125.10238	86.0
125.13393	27.0
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137.0596	39.0
137.09639	32.0
137.63206	27.0
139.10501	25.0
139.15523	32.0
144.2229	35.0
145.0954	42.0
147.08939	26.0
150.142	39.0
151.11145	36.0
154.96988	30.0
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160.0464	36.0
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180.07753	27.0
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194.16597	36.0
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196.15944	17.0
197.15417	27.0
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009INP
PEPMASS=519.405199
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009INP
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009INP
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ADDUCT=[M+H]+
EXACTMASS=518.39789946
FORMULA=N/A
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MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
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760.42188	14.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009INQ
PEPMASS=519.405289
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 84.0948; sirius atomic difference: 6C, 12H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009INQ
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009INQ
SCANS=2929
ADDUCT=[M+H]+
EXACTMASS=518.397988696289
FORMULA=N/A
SPLASH=splash10-0gb9-3689840000-fbec80e8243e02bc87bf
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
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211.09186	140.0
211.11348	111.4
211.24106	37.7
212.64847	29.1
213.12073	20.0
213.16135	70.3
215.13837	106.2
215.1788	9.8
217.19406	158.9
219.13214	69.1
219.1722	96.8
219.28699	51.0
219.75314	15.0
221.08203	29.0
221.15097	493.9
221.57454	28.5
223.05919	135.0
223.1703	527.9
225.1624	198.7
225.20427	11.6
227.18379	51.3
227.27319	29.2
230.23843	21.8
231.13847	74.0
231.17038	202.8
231.20781	458.1
231.28561	6.2
233.15178	125.2
233.18544	34.9
235.23796	72.1
235.27577	6.3
235.99529	15.1
236.10294	122.7
236.96324	22.7
237.01682	29.0
237.14766	874.0
237.22562	21.6
237.62024	13.2
237.8956	31.1
238.14784	65.1
238.18587	12.4
238.32018	47.4
239.17479	248.3
239.23305	6.1
241.16014	152.9
241.19034	100.0
242.42468	11.0
243.17929	146.5
245.18629	28.0
245.22495	228.1
247.16692	44.1
247.24063	61.8
247.46338	8.2
249.18297	11.2
249.25513	105.5
251.17711	127.5
251.20198	445.1
252.04568	41.6
254.03017	36.3
255.1803	68.2
257.18906	165.5
259.01559	74.7
259.16946	236.0
259.20331	144.5
259.2402	216.2
260.26056	5.0
261.18134	20.3
263.09521	29.1
263.1972	20.2
263.24307	94.9
264.20251	36.4
265.01752	129.6
265.17728	68.4
266.07196	82.9
266.92871	44.1
267.19598	81.7
267.25848	91.0
267.7811	16.2
268.9158	73.3
271.16235	38.1
271.20328	125.0
273.18573	289.3
273.21637	52.7
273.40433	21.0
275.20306	85.1
275.23599	16.0
276.1246	68.2
276.1683	114.9
277.08716	219.8
277.2171	290.4
278.08081	31.1
279.10507	113.9
279.1694	25.7
279.23062	221.1
280.10931	55.0
280.23291	192.6
280.29559	13.1
280.73572	29.3
281.04904	508.1
281.16125	28.2
282.04834	93.2
282.09167	6.0
283.20331	142.4
283.23807	178.1
285.2149	204.9
285.27179	10.1
287.2019	42.1
287.24304	73.1
291.2056	105.1
291.2337	227.3
293.17059	125.3
293.22818	13.9
293.27444	29.1
294.2468	27.6
295.21954	23.1
295.28595	11.8
299.20023	51.0
303.23035	139.4
303.91022	22.5
304.1069	127.5
304.1228	146.2
305.12439	28.4
305.25391	217.4
305.30646	17.0
305.72559	6.1
307.18936	121.0
307.26239	45.4
309.2399	85.8
311.22867	44.1
311.27158	83.0
311.32376	5.6
312.14322	76.2
312.1803	8.0
313.28616	17.0
315.26831	12.0
315.65546	14.3
317.24524	65.0
319.1087	41.2
319.21756	68.2
319.24393	97.7
320.18811	18.7
321.20999	250.3
321.27551	153.7
322.14517	102.4
325.19174	60.8
325.25851	81.0
327.22702	38.0
327.26505	37.8
327.83719	25.0
327.96011	102.7
328.48022	11.4
329.14816	27.0
329.23734	74.0
329.28207	107.5
330.15756	126.2
330.19415	31.9
330.24057	6.0
331.18921	27.2
332.146	71.3
333.27408	205.9
333.34442	5.1
333.79684	35.6
334.16138	36.4
335.16403	123.2
337.15845	14.0
339.2225	67.5
339.26196	175.5
339.91617	13.1
341.02109	98.0
341.25348	128.9
341.28418	86.3
341.65598	165.3
343.25653	194.3
343.29318	56.6
343.74243	44.3
345.2803	445.5
345.32318	26.0
345.47183	15.1
345.87305	39.9
347.14539	102.0
347.16666	67.0
347.29318	225.3
348.15561	136.1
348.30222	8.0
349.04901	31.0
349.31067	81.7
350.25412	195.5
351.26373	147.4
353.10257	71.6
353.25037	51.4
353.28268	140.6
353.71982	114.1
355.25989	247.8
355.29248	143.6
355.33002	66.2
357.12555	14.0
357.27765	469.0
357.36926	6.1
358.2771	121.3
359.289	218.3
360.08813	30.5
360.23416	31.4
361.22818	19.8
361.27115	14.0
361.30539	42.7
361.83322	16.1
362.27792	19.3
363.24426	84.5
363.36288	14.0
363.66812	12.1
363.80716	8.2
365.27844	65.6
365.30899	53.3
366.13907	15.0
367.25781	12.1
367.29742	330.1
367.3613	15.0
368.26971	18.1
368.29819	21.2
368.47388	10.9
369.27652	980.4
369.34637	12.1
370.28329	171.0
370.86542	9.2
371.25394	62.1
373.25946	112.6
373.64944	14.4
374.27277	66.3
375.00656	75.4
375.28647	321.2
375.32025	272.7
375.5307	36.8
376.32858	56.1
376.82257	52.0
376.99307	196.3
377.26984	100.7
377.30408	78.2
378.1402	16.0
378.22165	49.4
379.13586	10.5
379.24307	38.0
380.25302	22.2
381.18295	10.4
381.27582	60.1
381.61728	22.0
383.21759	113.9
383.29419	165.1
385.30469	130.8
385.32248	102.1
386.26779	179.9
387.29062	230.2
387.31955	117.1
387.36264	174.4
387.54117	22.8
387.61203	18.1
388.32535	128.8
388.3606	70.2
389.26425	95.0
389.30264	131.0
389.32962	173.0
390.306	153.0
390.36902	6.2
391.28699	467.1
391.35394	123.0
391.73111	61.2
392.05441	11.0
393.26355	61.5
393.30859	39.2
394.28259	66.0
394.31137	136.5
395.13489	34.9
395.28989	99.2
396.28131	26.3
397.09564	30.4
397.31033	73.9
399.01376	80.4
400.319	35.2
401.12909	45.9
401.24005	17.9
401.29761	100.4
401.34631	119.4
402.06384	22.1
403.27908	180.3
403.319	205.2
403.35245	198.3
403.64481	15.1
404.28214	71.2
404.31622	105.0
405.16949	16.4
405.30072	1391.6
405.3696	109.8
405.82059	19.0
405.87729	12.7
406.30411	124.1
406.38147	32.0
407.17365	59.1
407.28122	43.7
407.31332	323.7
409.30276	9.0
410.19412	155.0
410.26031	39.5
413.24316	41.9
413.83505	110.1
414.19595	83.9
414.33844	38.2
415.03091	236.5
415.1076	11.0
417.29318	141.1
417.34833	13.1
417.66644	144.5
417.7406	8.1
419.31967	234.0
420.35809	105.5
421.29526	148.8
423.36066	157.4
423.4989	21.2
424.10349	66.3
426.30539	95.1
429.34445	139.8
429.5419	42.5
429.61401	27.2
431.26004	63.2
431.31488	67.9
431.38895	6.1
432.3212	25.2
434.26794	28.4
437.37729	100.0
438.32339	61.2
438.37393	60.5
438.4028	18.1
438.48105	16.3
439.40027	53.0
441.37122	126.5
441.41531	10.0
441.72827	23.2
443.28949	86.6
443.35971	39.2
443.80008	7.2
444.15848	36.1
444.28281	30.2
447.36102	315.0
448.36154	56.1
451.16571	38.4
451.34137	21.8
452.3454	62.6
454.80676	70.3
455.10919	88.1
455.21002	149.2
455.38876	655.5
455.47192	6.1
455.74951	124.7
456.02872	17.0
456.09558	19.4
456.23999	13.6
458.29654	62.1
459.27811	86.0
459.38614	174.9
460.08508	32.0
460.24783	147.5
460.45059	29.5
460.79459	31.1
465.24689	128.0
465.3714	1086.6
465.43399	13.0
465.89883	53.0
466.37439	455.4
469.24374	103.5
469.35138	55.7
470.25845	72.0
472.98172	11.4
473.23044	134.0
473.28238	152.0
474.21011	10.2
475.37497	71.0
475.40302	93.6
475.45795	9.0
478.2457	94.4
479.27682	207.6
480.54169	26.6
483.31558	26.1
483.38217	1180.2
483.46063	18.3
483.68265	49.0
483.85272	11.5
484.06512	52.0
484.12634	21.5
484.21249	111.2
484.38324	122.7
484.81381	11.1
485.30539	20.4
487.30109	257.5
487.35495	79.2
487.41174	24.7
487.92413	27.2
488.17508	42.4
488.24313	44.2
488.29181	37.5
488.59766	30.2
491.86646	50.4
494.67148	148.4
497.41879	6.2
499.37378	16.2
501.26315	103.5
501.39252	2726.7
501.50833	13.0
501.64856	11.3
501.78369	23.2
501.87921	23.6
501.9317	8.1
502.02444	41.5
502.33752	148.3
502.38943	45.1
502.42935	53.2
502.60196	32.0
502.6799	27.3
503.38187	54.4
506.64963	29.8
507.36108	16.1
515.26093	176.9
519.05084	87.5
519.16675	132.8
519.2774	166.9
519.40033	2922.6
519.50421	6.1
519.70978	9.2
519.78967	41.6
519.89197	31.5
520.04199	29.4
520.15125	20.0
520.17938	8.1
520.33997	349.4
520.4032	270.3
520.5332	35.4
520.7171	16.1
520.78687	51.8
520.82343	25.7
521.19543	87.3
524.04755	71.2
535.5415	8.6
563.73523	21.6
585.59747	11.4
628.07684	23.2
635.90149	12.0
697.44995	48.1
788.40234	46.9
846.77185	6.2
971.64246	26.9
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009INR
PEPMASS=519.405289
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 84.0948; sirius atomic difference: 6C, 12H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009INR
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009INR
SCANS=2930
ADDUCT=[M+H]+
EXACTMASS=518.397988696289
FORMULA=N/A
SPLASH=splash10-0gb9-4967450000-954d5701eeff48b8e9de
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
38.96453	156.5
38.98323	7.0
43.01895	23.0
43.05466	263.6
46.06596	95.1
53.03944	196.0
55.05429	680.9
55.09529	5.6
57.07031	953.6
57.10318	17.3
67.05413	710.0
67.11894	82.3
68.63347	37.4
69.03345	160.1
69.05364	13.0
69.06977	524.7
71.08657	653.3
71.1214	16.4
71.23177	30.1
73.04632	131.1
75.04478	119.1
79.05499	196.0
80.05061	53.4
81.06929	453.2
81.59859	9.0
83.08513	1179.2
83.11916	15.0
83.24023	20.2
85.02837	266.9
85.06438	30.0
85.10176	684.9
85.13818	16.2
86.06842	85.1
87.04446	915.4
87.09055	6.0
91.05361	58.6
93.06985	497.9
93.10165	8.0
95.08533	1068.7
95.13149	12.0
97.06142	76.6
97.10065	1625.8
97.36944	24.1
99.04404	315.5
99.08096	528.4
99.12331	6.4
104.10575	688.4
105.05135	80.0
105.06995	426.3
107.08516	419.6
109.10068	688.6
109.12907	22.3
109.14346	6.1
111.11436	237.5
111.14264	17.1
113.09409	111.3
115.03838	1071.3
115.07442	194.0
119.08482	443.7
119.11901	9.1
119.8038	28.7
119.95294	76.6
121.0998	326.3
123.08009	61.8
123.11581	514.2
123.38091	8.1
124.11857	393.8
124.15805	15.0
125.0591	85.0
125.09569	2380.6
125.2159	17.4
125.26534	11.2
125.30051	14.3
125.58846	10.3
125.67052	11.0
125.78397	56.0
126.10027	117.9
127.07568	423.4
129.05383	40.1
129.0856	68.7
130.09456	33.5
131.08574	378.1
133.10091	470.7
133.14349	9.0
135.0808	347.4
135.1162	180.1
137.13205	654.3
137.56474	38.2
139.23386	51.4
143.10596	328.9
143.30426	15.8
145.06146	204.9
145.10089	573.3
145.46785	16.0
145.93608	16.0
146.05727	12.2
147.06647	546.0
147.1162	235.8
147.61646	20.4
148.06462	105.2
149.09976	101.2
149.13052	489.4
151.10995	520.2
151.14656	496.1
151.18982	9.2
153.08926	788.8
153.12318	106.8
155.10699	497.3
155.14983	13.1
155.55379	11.1
157.0649	82.9
157.0843	131.0
157.09941	144.3
159.02541	15.1
159.07471	109.9
159.11552	180.5
160.54755	74.0
160.5728	12.0
161.09637	109.3
161.13467	569.8
161.1741	22.0
163.12108	21.1
163.14658	355.5
163.18294	19.0
165.09059	255.0
165.12901	97.1
165.16606	86.1
165.90527	6.4
167.10773	64.1
167.14316	85.1
167.17807	105.9
167.34079	9.0
167.52754	9.0
169.11932	252.2
171.1008	2463.0
171.14987	76.0
171.28653	12.0
171.54152	12.0
171.59163	29.7
171.92432	8.0
173.01929	160.5
173.09464	159.4
173.1317	126.5
173.26765	15.3
174.12917	22.6
175.14571	177.2
177.16376	262.4
177.29755	23.0
179.14268	173.2
179.17639	56.0
181.15622	128.4
181.196	6.1
181.97546	14.1
182.7184	35.8
183.11555	175.1
183.13779	150.3
184.0731	1305.3
184.11897	21.5
184.49463	5.3
184.99965	22.0
187.14906	863.2
187.20326	12.9
188.06857	103.8
188.14481	130.6
191.10571	204.0
191.1763	411.5
193.12175	66.7
193.15732	121.7
193.19351	33.8
194.12	20.1
195.13411	46.0
195.17188	164.2
197.13121	101.0
201.16467	10.1
203.17879	99.9
203.21176	13.1
205.15546	232.6
207.18022	171.4
207.21194	211.2
207.65352	35.1
207.6879	10.0
208.26463	7.0
209.13023	160.4
209.15324	165.6
209.19304	157.5
209.22012	175.2
209.53954	5.0
215.14073	25.1
215.18076	483.7
216.18594	55.2
217.15637	214.3
217.1992	253.1
217.57907	21.3
219.13394	66.7
219.17336	258.6
219.21375	342.6
220.13249	97.1
221.11655	131.1
221.15512	38.0
221.19168	104.1
221.22345	277.2
222.15536	135.6
223.11119	159.7
223.1656	177.9
224.11909	122.3
227.13634	99.4
227.17548	498.8
228.18466	80.3
229.19409	480.9
229.26219	5.4
231.13339	107.4
231.17616	267.2
231.20985	225.5
231.25423	7.0
231.30412	181.7
231.98804	34.9
233.05927	154.2
233.14656	98.1
233.1908	78.7
233.22008	20.4
233.95924	20.4
234.78468	10.3
235.1682	414.9
235.24002	216.9
235.48401	6.4
236.97478	204.4
237.00754	27.9
237.14735	385.0
237.18207	304.9
237.22968	11.7
237.52698	74.8
238.14847	515.1
238.97549	74.3
239.15265	42.0
239.17413	26.6
239.69643	75.0
240.18637	98.2
241.0927	51.6
241.17383	49.5
243.16844	129.4
243.20848	245.4
243.43134	48.3
243.72388	16.1
245.14972	69.6
245.18591	307.0
245.22533	236.0
245.28288	14.3
246.15697	90.1
247.01581	60.4
247.17212	53.4
247.20052	95.8
247.23911	124.2
249.14931	132.3
249.18646	263.5
249.222	328.1
249.25821	130.8
251.13829	63.4
251.16499	55.1
251.18704	115.0
252.07884	15.4
253.15681	19.3
253.19026	65.5
255.17148	190.2
255.20964	28.3
257.18576	146.9
257.22299	252.3
259.20428	137.6
259.23462	92.1
259.3992	10.9
259.54306	32.0
261.11591	54.4
261.18454	658.1
261.21915	334.6
261.25467	156.2
263.11813	20.2
263.14337	8.2
263.19925	885.9
263.24057	168.5
263.29898	6.1
265.19397	253.8
265.21478	295.3
265.25006	179.3
265.30347	6.1
265.60492	33.6
266.22229	30.3
267.21118	105.0
267.23273	56.6
267.26007	80.7
268.14099	75.8
269.18616	86.5
269.21973	161.1
271.16888	259.3
271.24643	47.7
273.18149	164.5
273.26059	61.1
273.63461	18.5
274.03568	69.4
275.19662	47.6
275.23718	108.0
276.79608	12.1
277.21414	212.3
278.17181	78.6
279.15784	83.3
279.19141	56.7
279.22888	357.6
279.9003	53.2
279.92487	20.2
280.23251	204.7
281.04855	188.3
282.04568	51.7
283.16885	131.0
283.22031	14.0
285.16504	131.9
285.24863	46.2
287.16043	45.3
287.19751	64.6
287.29065	19.2
289.07541	142.6
289.17966	249.3
289.25317	58.2
289.44009	19.0
291.18564	98.0
291.22397	79.1
291.25336	37.2
292.10873	98.0
292.14423	12.0
293.19351	203.4
293.22672	126.0
294.22351	24.7
295.20688	63.4
295.22525	60.1
296.27783	154.3
296.79144	40.3
297.07452	29.2
297.26306	55.4
299.20154	123.8
300.2359	19.8
301.17639	30.1
301.20782	47.2
301.24619	104.3
303.16858	72.6
303.23138	298.6
304.22745	163.9
305.23441	132.0
305.28329	7.0
306.25317	55.6
307.26749	156.2
307.49783	18.6
308.13342	121.0
309.18317	40.0
309.24518	156.9
310.25793	80.7
311.19437	57.3
311.2756	194.4
311.5166	37.8
313.20795	134.0
313.24591	37.7
313.28772	1315.5
313.35522	16.0
313.65076	24.0
313.68869	10.7
314.28195	82.8
314.96661	46.5
315.22787	99.4
315.26926	177.0
315.63568	24.3
317.17819	145.4
317.61954	56.8
317.91473	16.2
319.26785	38.4
321.21399	157.6
321.25937	23.1
321.28488	36.6
322.75211	51.1
323.24896	81.0
323.27036	101.8
325.2233	23.5
325.29239	33.2
327.26611	122.9
329.23956	166.6
329.28424	302.3
329.3139	119.6
331.16177	75.2
331.2572	154.8
331.2977	1040.5
331.37991	8.0
332.02533	38.9
332.20291	58.0
332.3035	143.6
333.16513	23.8
333.27789	397.9
334.24854	92.2
335.1499	169.2
335.23529	116.7
335.27167	132.2
335.29034	67.3
336.29605	22.2
337.18896	56.8
337.25134	88.5
337.29001	30.5
340.25632	28.3
341.01749	61.3
341.246	157.8
341.28448	40.0
341.55334	14.2
342.02203	31.3
342.4859	79.0
342.52448	9.0
343.2533	42.7
343.30377	41.1
345.25739	190.5
345.27472	157.3
346.31934	29.0
347.29294	884.1
347.57031	28.7
348.58139	115.1
348.64001	7.0
349.24484	77.6
349.31052	118.8
350.31891	53.3
351.23657	57.7
353.15555	166.8
353.24127	33.2
353.2753	87.6
354.90143	24.4
355.26453	730.7
355.36673	8.0
355.98325	17.5
357.24222	56.0
357.27881	47.3
357.69394	23.3
359.25662	211.3
359.29834	260.0
359.32779	281.7
360.18158	5.0
360.26117	137.3
361.26746	112.3
361.30548	214.4
363.26755	261.9
363.28305	234.4
363.31738	246.0
363.3764	11.0
363.76099	23.4
364.25821	155.4
365.01987	25.1
365.28278	132.3
365.7934	29.7
367.25931	144.0
367.30341	319.7
367.3671	12.8
369.27829	1182.9
369.34885	171.3
369.69022	25.2
370.62579	22.0
371.29132	266.8
373.13434	48.1
373.27264	68.5
375.18311	304.4
375.24759	122.5
375.28906	304.3
375.7706	10.0
377.16138	34.9
377.26782	341.7
377.33969	128.4
377.82407	41.8
379.27524	89.8
380.28247	21.9
381.27899	241.3
381.31436	60.7
381.72623	36.2
382.28812	20.8
383.28821	635.7
383.38074	7.6
384.28824	76.3
384.94055	8.4
385.26093	61.4
385.3056	255.0
387.29227	149.1
387.36365	143.0
388.20819	31.0
388.28415	68.9
389.26675	78.9
389.33975	484.5
389.40817	18.2
389.73764	7.2
389.85425	47.0
389.91614	97.0
389.96365	11.1
390.27509	48.1
390.34201	19.1
391.91837	53.8
393.21387	88.7
393.31787	184.6
395.28174	572.1
395.38751	5.0
395.47052	10.3
397.33572	37.6
398.30637	199.9
398.99811	66.1
399.2923	71.8
399.33252	79.3
399.86426	21.3
401.21939	44.6
401.31018	46.8
402.3183	35.1
403.27884	181.4
403.31519	142.1
403.35446	345.9
403.40973	18.7
404.24576	27.7
404.76089	17.8
404.7847	20.2
405.26089	102.0
405.30157	732.6
405.37115	531.9
405.6702	90.9
405.84564	43.4
406.2623	46.1
406.36047	13.0
407.02829	54.7
407.18436	64.5
407.3537	49.7
409.15469	55.5
409.30243	170.6
413.29977	27.6
414.14798	34.9
415.03979	114.3
415.33347	15.2
416.0921	29.1
417.20969	66.4
417.29617	295.7
417.3623	71.5
418.31659	20.1
418.82764	24.0
419.32138	324.6
419.37793	125.1
419.88507	28.6
421.32343	143.6
421.37704	7.4
422.18906	91.0
423.33179	11.6
423.63818	40.9
424.35635	56.0
425.04221	41.0
431.31732	240.1
431.39648	7.1
432.31091	69.3
432.38132	62.2
433.33649	113.3
433.38507	11.0
434.32742	152.1
434.98294	85.6
435.19702	152.0
435.28378	8.1
437.34058	438.1
437.37616	241.5
439.36169	79.1
439.49829	46.9
441.36752	340.0
442.24936	74.9
443.30957	55.5
445.29935	191.4
445.32373	81.2
445.38324	12.0
447.35303	158.3
447.76428	37.9
448.36893	71.3
449.36377	22.4
452.74637	93.2
452.81891	6.2
453.28125	169.4
453.34464	15.1
454.19885	18.5
455.38846	324.9
455.72781	81.4
455.99191	49.2
456.33359	39.2
456.48956	26.0
457.26675	41.0
459.38779	217.7
460.28784	77.6
461.29825	27.8
463.25174	357.8
465.09152	52.1
465.37198	1746.8
466.20047	28.4
466.22971	31.0
466.38104	445.4
467.29495	36.2
467.37268	23.1
469.39731	46.6
470.85638	12.7
472.86176	134.4
473.27744	75.0
473.39252	79.8
475.76923	33.0
476.25482	7.0
478.13113	42.7
478.22641	54.7
478.28595	12.8
479.26416	137.8
483.37985	2147.1
483.84357	10.1
483.89728	38.4
484.37607	211.8
484.73297	26.2
486.90338	55.6
487.10922	80.2
487.27155	49.6
487.31256	299.2
487.37991	163.6
487.43787	10.3
488.31287	62.1
491.40753	95.0
501.22519	52.7
501.28012	50.3
501.39319	5636.6
501.68277	29.1
501.8071	16.0
501.92426	28.0
501.97995	91.5
502.13437	113.1
502.22034	24.0
502.32166	22.0
502.40131	590.9
502.50873	13.0
502.58969	34.2
502.72021	41.3
502.93808	26.2
503.26129	16.0
503.41388	59.4
504.30331	13.0
513.45642	12.7
518.51367	24.0
519.18561	55.6
519.21082	44.1
519.26624	270.2
519.39819	6725.3
519.51709	212.8
519.59119	6.1
519.72595	31.2
519.78143	15.8
519.82117	40.2
519.8819	50.0
519.90167	72.0
519.948	49.3
519.98572	37.3
520.09131	70.5
520.12244	31.0
520.16693	51.9
520.20966	27.1
520.29657	59.2
520.33698	444.3
520.40094	1090.0
520.57458	49.5
520.64612	51.3
520.67865	22.1
520.72559	74.0
520.81989	32.2
520.89203	35.0
521.31842	16.2
521.41724	26.7
523.16418	50.2
563.0661	19.6
681.33478	10.1
804.51929	82.1
845.3949	62.4
854.62256	24.1
927.47968	19.3
993.83301	5.2
994.01935	17.0
1174.91833	17.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009INS
PEPMASS=519.405319
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 84.0948; sirius atomic difference: 6C, 12H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009INS
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009INS
SCANS=2931
ADDUCT=[M+H]+
EXACTMASS=518.398019213867
FORMULA=N/A
SPLASH=splash10-0gb9-4978660000-548ccd96827a40db7369
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
35.59686	36.3
38.96345	40.1
43.01804	146.6
43.05535	223.2
55.05423	475.6
55.08879	15.1
57.07078	450.0
59.06052	56.0
65.03848	47.6
67.05424	346.3
69.06892	312.5
69.09666	8.1
71.08489	138.1
71.25514	16.2
81.06912	689.5
81.34676	23.5
83.04942	69.4
83.08596	428.0
83.52847	21.1
85.02754	90.2
85.06454	153.2
85.10151	666.0
87.04495	30.0
89.05867	295.2
90.09209	188.0
90.12482	5.0
90.90227	18.0
91.05236	146.0
92.05308	10.0
93.07037	192.2
95.08567	544.8
95.1279	6.0
97.06546	462.2
97.10015	879.3
97.83659	8.0
99.04367	1131.3
99.08053	447.8
99.12554	10.6
104.10529	619.0
105.07033	180.1
105.10757	13.3
105.38556	36.0
107.08546	428.2
109.10004	1018.2
110.10054	32.0
111.04343	62.0
111.11755	163.9
111.6634	16.0
112.11971	37.5
113.0952	503.0
113.14935	8.0
115.03738	329.8
115.07367	46.3
115.38371	17.7
117.05366	339.0
117.06695	186.0
119.08424	375.7
119.13393	14.0
119.20995	23.1
121.10161	298.6
121.13161	6.2
123.07948	336.0
123.11737	578.0
123.15919	12.9
125.09714	282.7
127.07516	188.7
127.11229	278.1
129.06902	219.0
131.08411	252.0
131.23506	14.0
132.50497	13.1
133.10033	281.1
134.98636	33.0
135.08191	38.5
135.1176	387.0
135.16217	10.8
135.18065	7.0
135.20059	32.0
136.11598	26.0
137.1308	528.1
137.16475	21.0
137.52747	23.3
138.06291	62.5
139.07726	26.5
141.09041	114.0
143.06979	155.4
143.10916	101.1
145.10129	518.0
145.14067	9.8
146.10239	113.2
147.11407	96.4
149.05746	157.6
149.09525	297.0
149.13249	175.2
151.11252	125.8
151.14861	271.6
151.58868	26.4
152.10934	17.0
153.09074	245.0
153.12959	44.0
153.16423	54.1
153.57323	42.4
157.08531	322.6
157.80815	21.5
159.06003	29.5
159.11708	302.5
160.08282	109.8
161.09421	302.0
161.13123	1169.3
161.18184	28.7
163.14462	267.9
163.68547	34.7
165.08652	74.7
165.13135	219.2
165.97838	15.3
166.00732	16.9
167.10614	233.3
167.13843	82.9
169.12195	22.0
171.0993	467.7
171.11819	330.3
171.32257	23.4
172.13818	20.0
173.09142	52.4
173.12936	156.8
175.14565	68.5
177.12785	139.2
177.16585	33.0
179.00916	38.3
179.0687	44.0
179.10373	191.0
179.17319	54.4
181.10164	73.4
181.11928	162.6
184.07423	1426.4
184.12387	114.9
184.67073	55.4
185.07477	69.0
185.13029	93.7
185.15097	201.3
185.19299	8.0
185.50554	13.2
185.65259	68.3
187.11047	98.4
189.16216	163.8
191.10406	59.0
191.14259	203.8
191.17511	62.0
193.13728	132.1
193.16679	200.0
193.19658	90.5
199.14726	97.2
200.79427	14.0
201.15974	295.0
201.20573	13.6
201.57394	29.1
202.61673	8.0
203.13922	264.7
205.15773	312.5
205.19144	51.8
205.77254	20.0
206.07661	42.0
208.17435	42.5
209.12575	105.4
209.15259	317.9
209.18715	43.4
213.16553	228.6
215.14107	174.1
215.18037	319.2
215.74202	51.1
215.76872	7.3
217.15051	97.3
217.19417	314.6
218.04871	77.1
219.17725	36.4
219.20998	110.6
219.46658	23.0
221.15538	370.9
221.18919	158.2
222.64635	23.3
223.14223	122.5
223.16946	614.7
224.17407	125.0
225.16124	29.7
227.14432	70.2
227.18394	59.0
229.05873	22.2
229.15807	323.9
229.19691	143.8
230.18597	19.7
231.08423	30.4
231.17343	538.4
231.20541	94.2
232.65164	30.2
233.15054	79.1
233.1828	26.9
235.16988	123.5
235.19933	22.1
235.306	19.1
236.01732	180.6
236.1669	100.1
236.19925	8.2
237.16176	163.2
237.18329	228.0
239.12621	99.7
239.16306	72.1
239.23239	14.0
241.16043	43.1
241.19319	234.4
243.1644	49.7
243.20906	308.2
245.13377	257.1
245.18803	372.7
245.22409	73.1
246.42819	8.0
247.17444	9.8
247.20523	242.2
247.24197	151.7
249.18074	196.8
249.21434	104.0
249.24899	57.0
249.65471	26.9
251.06554	77.3
251.14252	155.4
251.17378	91.2
251.19856	137.8
253.16212	9.6
253.18887	16.6
255.19037	136.4
257.22873	173.3
258.22168	36.6
259.17044	195.8
259.24265	107.6
259.26703	21.9
261.18228	199.6
261.21869	222.8
261.2547	72.4
262.26208	21.6
263.19916	506.9
263.23285	124.8
263.26965	33.0
265.10681	34.3
265.21283	345.9
266.21393	134.7
267.17276	71.9
267.20166	34.3
267.24005	18.1
269.18854	66.3
269.22586	106.5
271.15555	15.1
273.18506	6.1
273.25693	128.3
273.29852	7.2
275.20605	166.1
276.20358	205.9
276.23795	25.1
276.27744	6.8
277.08887	171.6
277.20596	22.0
277.98862	19.6
278.17523	176.2
278.21091	21.3
278.23767	9.4
279.17517	115.0
279.23035	803.5
279.51288	33.0
280.25983	35.2
281.04807	120.3
281.22736	86.0
283.10901	38.4
283.16299	254.6
283.18671	149.2
283.24191	111.7
285.18265	56.2
286.25952	135.3
287.19882	113.4
289.21988	121.1
289.26743	9.1
290.2182	42.0
291.22974	415.3
292.22058	34.7
293.1925	98.5
293.21362	96.0
293.25073	98.7
293.5777	33.6
294.24573	80.2
295.12381	104.6
295.24478	72.5
295.75021	13.1
296.16898	31.4
297.18237	59.9
298.21408	95.2
299.20227	237.5
299.23618	138.6
299.26715	23.0
299.74088	40.8
300.6189	133.3
300.95227	102.0
301.1795	16.7
303.20178	88.3
303.25656	130.0
304.23053	104.0
305.09256	22.3
305.21484	44.2
305.24591	239.1
307.10641	18.3
307.25528	69.9
309.25287	247.4
309.27802	173.6
309.60898	32.3
310.21185	145.8
311.19308	77.9
311.24435	335.2
312.38022	27.5
313.26968	65.7
313.29355	70.2
313.42175	16.6
315.23428	54.0
315.27753	10.0
315.52466	22.7
317.23178	37.1
319.26208	204.0
321.20322	102.6
321.27686	258.4
323.25058	317.1
323.32053	15.4
323.64798	25.3
325.26166	118.3
325.55997	21.4
326.08734	75.2
326.2536	112.0
327.26392	23.6
328.73709	10.1
329.25116	149.3
329.285	131.0
329.40579	33.0
331.21338	9.0
331.2706	13.6
331.30768	8.3
333.20172	35.3
333.28036	295.1
335.14297	77.3
335.29114	142.0
337.2225	50.5
337.28125	22.1
339.17172	38.2
339.2644	339.3
339.29773	83.4
339.50592	17.1
341.24365	114.0
341.29901	98.0
343.25885	388.6
343.33365	9.6
344.26624	127.2
345.28439	254.4
346.27637	213.2
346.33087	10.1
347.2879	140.6
349.24567	212.4
349.27341	93.0
349.62299	16.2
351.24237	36.8
351.30151	149.3
353.20599	66.1
353.25116	149.1
353.2753	303.9
353.32437	83.7
354.24527	106.0
355.26328	686.1
355.29483	222.1
357.24353	315.2
357.27332	655.2
357.3421	9.1
358.27509	76.0
359.21719	46.2
359.26483	92.1
359.2981	55.0
360.16025	27.3
361.23178	96.5
361.27847	110.7
364.29099	85.8
367.25919	449.3
369.27515	765.1
369.34427	11.4
370.18558	99.4
370.28357	10.1
371.24573	100.0
371.2933	514.8
371.3598	31.5
371.56757	24.3
372.26505	17.3
373.26859	250.6
373.30582	137.2
373.34344	79.6
373.97797	18.1
374.34723	74.2
375.24329	54.0
375.29068	339.1
375.32153	122.8
376.32693	179.8
376.92221	10.2
377.28876	142.0
377.33841	24.9
378.27408	17.2
379.30423	86.2
381.27063	68.5
382.28436	157.2
382.39072	5.0
382.86346	7.5
383.29425	267.9
385.30994	477.7
387.28571	419.3
387.32397	101.2
388.34665	40.6
388.36432	56.3
389.1496	29.0
389.267	317.0
389.30554	167.7
389.34473	501.7
389.41333	6.1
389.65002	197.6
390.26474	12.0
390.3432	166.1
390.39587	16.0
391.28467	539.2
391.35541	183.5
391.47037	40.0
392.27332	19.3
392.34811	52.0
393.29297	209.2
393.81085	5.1
395.29117	49.3
396.28586	8.4
399.26309	111.3
400.26791	30.5
401.29315	101.5
401.34006	226.9
401.37994	33.5
403.07846	52.8
403.29916	116.8
403.35367	1293.0
403.64438	5.3
403.85291	23.0
404.06244	17.2
404.28644	44.1
404.32822	55.0
404.5249	37.1
405.29953	705.3
405.37064	499.3
406.00803	37.0
406.29495	98.3
406.36578	57.7
407.27051	19.2
407.31473	19.6
408.29312	10.7
409.16776	25.0
417.29733	108.3
419.31201	125.0
419.36713	30.0
420.32236	36.9
420.37177	118.0
421.28482	34.0
423.02975	62.2
427.35318	113.5
431.25729	23.3
431.31384	59.7
431.51004	32.2
432.24158	124.9
433.26984	64.7
437.33505	111.1
437.37582	25.4
438.38574	14.1
439.35187	82.0
441.37479	264.6
443.31296	267.5
443.35007	91.2
446.37332	107.5
447.36151	364.7
447.88016	9.4
448.37341	12.0
452.39133	182.1
452.45508	11.3
455.38184	496.3
455.75961	27.0
456.38492	48.5
457.35675	30.4
457.40079	79.5
457.92984	160.6
458.33939	44.3
458.37659	44.1
458.43619	41.6
459.24823	91.1
459.383	283.9
460.26108	80.7
461.35806	51.0
461.75378	19.3
465.36951	2330.5
465.64236	46.7
466.20056	21.0
466.37573	508.9
466.83005	23.4
469.36008	142.8
471.28665	32.0
473.39734	130.2
473.82712	21.2
475.36295	78.3
476.3768	62.7
476.40372	40.2
478.97336	32.0
483.38211	2030.1
483.54312	64.4
483.58124	16.1
484.3801	200.1
484.43045	6.0
485.35275	80.9
487.29825	9.6
487.38165	33.4
487.40475	23.2
487.79626	56.1
491.04913	17.9
501.073	9.1
501.39322	4577.0
501.48462	22.4
501.66452	15.4
502.1478	10.0
502.28735	52.7
502.31552	69.7
502.3978	480.0
502.58505	20.8
502.84946	25.8
502.90866	17.9
502.98203	47.8
503.02878	31.0
503.23157	13.1
503.99649	11.4
504.64456	18.4
518.78046	29.0
519.27216	210.3
519.39954	5632.0
519.52527	42.9
519.59772	78.0
519.70959	40.9
519.78076	42.7
519.8186	24.1
519.91223	21.2
520.25476	22.0
520.33643	344.3
520.40491	770.5
520.45917	124.2
520.50903	76.7
520.7149	19.1
520.87518	35.5
521.2229	24.1
622.61737	10.3
772.53741	138.8
882.73328	18.2
1088.21497	7.6
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009INT
PEPMASS=519.405575
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 84.0951; sirius atomic difference: 6C, 12H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009INT
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009INT
SCANS=2932
ADDUCT=[M+H]+
EXACTMASS=518.398274544271
FORMULA=N/A
SPLASH=splash10-00li-3984130000-8e4ba8454537c81e375a
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
38.96347	38.6
43.01859	248.8
43.05423	1312.1
43.0785	27.1
46.06543	214.9
46.29976	17.2
49.22672	29.9
55.01852	180.7
55.05414	1094.9
55.31627	46.9
57.07022	1172.5
57.09704	28.0
59.04991	458.5
60.08218	168.5
65.03746	66.4
65.13687	20.0
67.05399	861.2
67.20184	22.1
67.40721	45.1
68.05732	196.0
68.07405	32.4
68.08971	8.6
69.03432	61.9
69.0451	164.0
69.0694	421.1
69.31927	11.0
71.0472	49.4
71.08536	904.0
71.11466	16.9
71.52524	31.3
77.03688	96.3
78.03507	143.6
79.05442	157.5
81.06953	1295.7
81.11794	16.0
83.04878	568.7
83.08538	1466.0
83.61158	90.3
85.10075	711.5
86.09555	474.6
87.04553	399.8
88.11213	54.4
91.05461	307.1
93.06942	946.9
93.11908	5.2
93.4093	7.0
95.04839	112.9
95.08508	1802.5
95.13129	21.1
95.25601	13.3
95.50477	33.6
95.92685	70.1
96.09039	107.2
96.60419	12.4
97.06571	307.4
97.10078	4154.4
97.30458	48.6
97.32097	12.6
99.04474	214.0
99.07887	505.2
101.05854	146.0
101.25364	53.5
104.10714	902.6
104.13887	27.8
104.24319	17.1
105.06879	169.9
105.08994	15.0
107.08508	1390.0
107.12542	48.3
107.20741	31.0
107.36953	11.4
107.55333	15.1
108.08858	405.6
108.12766	12.1
109.10059	1764.9
109.8263	95.1
110.71752	9.2
111.04244	342.4
111.07889	499.2
111.11555	798.4
111.22306	20.0
112.12006	330.5
112.16393	11.0
113.05775	238.2
113.09617	225.7
113.12539	11.8
113.40034	49.3
115.0383	72.5
118.07388	64.7
119.08553	687.1
119.16766	14.4
121.06621	91.1
121.1004	1163.8
121.1369	24.0
121.26205	14.3
123.07929	513.5
123.11601	647.0
124.08083	22.5
124.98895	42.2
125.05591	146.3
125.09582	4878.7
125.12816	251.3
125.24957	16.1
125.54424	41.0
126.09908	136.4
126.59206	23.0
127.07508	27.4
127.11086	94.6
129.05167	345.1
129.06615	161.0
129.08868	113.0
131.06717	195.1
131.08466	951.1
131.59828	58.6
133.10094	1241.1
133.14641	9.0
133.16637	14.0
133.19052	31.8
133.32292	23.6
133.62022	18.1
133.66849	32.0
135.08057	220.5
135.11589	874.6
135.78355	8.0
137.0591	116.0
137.09433	179.9
137.133	731.5
137.17986	16.2
138.13394	70.1
138.14755	37.0
139.07155	71.2
139.3938	31.6
141.09258	226.7
141.11491	46.3
143.0714	102.1
143.10669	582.6
145.09979	909.7
145.14621	20.2
145.30562	20.1
146.10451	260.7
147.07703	236.2
147.11578	641.7
147.1436	98.0
148.12369	55.1
149.05925	113.2
149.09512	456.3
149.13116	750.4
149.17082	17.0
149.60786	22.2
149.67241	16.0
150.13745	53.4
151.11278	184.5
151.14833	350.3
151.21222	6.1
151.43616	38.4
152.15202	162.3
153.0905	236.3
153.12584	101.1
155.0688	73.3
155.08142	63.3
155.10591	187.6
157.09955	328.9
158.10577	125.0
159.11665	533.7
159.41988	17.3
160.11855	82.1
161.09552	49.9
161.13136	1225.6
163.11308	52.4
163.14713	763.1
164.14883	101.9
165.0576	68.5
165.08975	38.2
165.1264	153.5
165.16399	212.5
165.57268	29.3
166.09418	77.3
167.10641	150.9
167.14169	86.7
169.10027	34.2
171.10069	5589.0
171.15804	38.8
171.32158	12.6
171.64589	35.0
171.89224	55.0
172.10637	52.1
173.09729	257.2
173.13222	1388.0
173.18364	13.7
173.28542	24.1
175.10973	186.6
175.1483	738.3
175.44289	32.2
177.08961	126.6
177.12909	220.0
177.16196	132.0
179.14201	93.0
179.17671	121.4
181.12061	183.4
181.16013	77.1
182.16013	34.5
183.12086	70.7
184.07314	8861.3
184.14897	21.1
184.38011	11.1
184.5394	9.2
184.61394	8.8
184.76424	61.4
185.09947	93.8
185.12923	339.3
185.29439	31.9
187.11182	48.6
187.1483	701.9
187.19612	19.1
187.59612	63.2
188.14426	120.5
189.16193	275.2
189.21849	38.5
190.1669	28.3
191.17989	177.4
191.39648	27.0
193.12271	32.0
193.15656	39.0
193.19655	181.9
195.0972	72.1
195.13757	148.8
195.19179	6.1
195.59055	9.3
197.13126	62.9
197.46732	19.0
199.14525	197.8
199.19716	6.3
200.14618	104.1
201.12766	5.3
201.16386	243.5
201.56885	17.4
202.1642	260.5
203.14275	219.0
203.17694	757.5
203.68752	11.0
203.75702	20.0
203.7785	86.3
204.19904	29.1
205.12781	69.2
205.15671	791.9
205.19591	145.6
206.03221	67.8
206.19235	99.1
207.09526	59.0
207.17743	44.3
207.21216	155.1
207.53317	26.2
209.15021	190.7
209.55087	42.0
211.11505	63.6
211.14632	169.4
213.13661	85.8
213.16611	178.0
213.22745	19.1
215.18089	634.3
215.66458	21.0
216.18202	13.3
217.159	504.4
217.19455	1634.6
217.25003	26.2
217.59087	73.0
217.96504	32.0
218.12428	52.2
218.19614	29.5
219.1738	301.0
219.2101	273.2
220.17419	68.0
221.1288	48.2
221.15176	272.6
221.18752	292.5
221.22415	494.9
221.36685	33.3
221.43024	22.6
223.07657	68.0
223.16754	1511.7
223.22441	29.3
225.12675	101.6
225.15933	68.2
225.2175	59.1
225.23732	20.9
227.13667	18.1
227.17699	270.1
228.17607	50.2
229.14722	93.1
229.19356	966.7
229.3959	9.2
230.19612	164.0
231.13757	43.7
231.17224	117.2
231.20808	803.6
231.28009	10.0
231.3172	35.1
232.17479	101.0
232.2133	357.6
233.15225	168.9
233.18466	167.3
234.01671	28.0
234.1521	38.4
234.17317	21.2
235.16771	158.2
235.20326	424.0
235.76018	66.4
236.19226	106.4
237.14398	272.6
237.18478	502.8
237.48773	22.3
238.14403	14.8
238.16725	90.0
239.16122	14325.5
239.24355	42.0
239.32408	14.2
239.46399	7.2
239.50725	19.0
239.53976	73.4
239.64748	43.4
239.68466	14.1
239.78842	76.4
239.83049	28.4
239.87424	115.8
240.16528	890.3
240.36351	52.4
240.71408	9.0
240.7571	32.3
241.16653	114.1
241.19466	61.0
243.13812	31.8
243.17252	519.8
243.21039	1160.6
245.19176	1028.3
245.22548	466.3
246.19989	9.4
246.22615	57.5
247.12337	31.8
247.16347	248.3
247.20114	104.2
247.23869	273.0
247.55505	27.1
248.17323	71.1
249.15004	81.1
249.18758	92.0
249.22194	70.5
250.18813	39.8
251.14343	154.8
251.20274	95.4
252.20589	8.4
253.15208	176.8
253.19922	50.5
255.17172	283.9
255.21335	152.3
255.52626	13.2
257.19022	340.6
257.22729	559.7
258.10803	98.6
258.22885	295.2
259.16492	223.8
259.20499	143.4
259.24374	129.6
260.14719	85.2
260.16541	55.3
260.2084	262.1
260.25497	12.1
261.14258	39.8
261.18353	53.6
261.2207	336.1
261.25397	86.0
261.28809	7.0
262.25085	143.4
262.31174	8.0
263.1991	1760.5
263.23602	244.2
263.80026	30.1
264.19598	34.0
265.08444	50.2
265.16086	32.9
265.21637	410.3
265.27219	19.7
265.82205	120.0
266.20367	75.4
267.17743	63.0
267.21216	62.0
267.5629	8.6
267.79059	14.2
269.19177	375.7
271.1713	189.2
271.20587	180.2
271.2431	448.1
273.13034	103.0
273.19128	105.0
273.22	134.0
273.25644	131.2
273.85428	8.2
274.09128	85.1
274.18851	41.4
274.2196	119.5
274.25589	87.0
275.10907	41.1
275.19531	222.8
275.2374	180.0
277.18127	335.2
277.21744	374.4
277.55411	127.1
279.15607	86.2
279.22742	281.1
281.20016	23.0
283.14606	29.8
283.21854	38.5
283.23453	69.2
284.21707	51.4
284.23865	41.3
285.18356	40.4
285.25717	124.6
285.63602	29.8
287.19742	119.9
287.27011	147.9
289.19614	85.3
289.25107	108.4
291.15973	155.0
291.19318	11.0
291.23743	131.3
292.03647	21.0
293.16824	16.2
293.21338	183.7
293.24103	523.3
294.20364	9.2
294.25134	43.3
295.20395	64.6
295.22696	93.5
297.18481	44.3
297.21942	122.4
297.25464	163.6
299.19519	87.0
299.27936	215.8
301.17975	92.2
301.20966	209.1
301.25647	17.6
302.74075	44.2
303.18091	139.8
303.2291	1572.8
303.30972	41.1
303.83878	31.6
304.03693	25.0
305.21777	113.6
305.24283	129.9
307.26102	37.0
309.16431	29.3
309.25571	50.1
311.23419	65.1
311.27716	215.4
311.61002	7.6
312.21094	30.5
313.20694	72.1
313.25275	261.0
313.28922	3546.8
313.37564	7.5
313.46558	6.1
313.67453	12.1
313.85779	107.0
314.19189	27.1
314.2623	118.1
314.28659	217.2
314.97998	119.2
315.26941	383.6
316.2782	22.1
317.25186	66.0
317.27576	91.2
319.26077	19.0
320.25015	55.7
321.24142	400.6
321.69495	19.4
322.17657	142.4
323.21936	90.5
323.27002	47.3
324.28488	21.0
325.21652	37.8
325.28564	30.6
326.2178	45.8
327.97055	75.4
328.19547	10.1
329.25012	105.8
329.2825	346.7
329.62183	21.3
329.70319	13.6
331.22012	34.1
331.29919	1848.4
332.11945	9.1
332.30286	243.9
333.19885	123.7
333.27728	552.1
335.24017	126.8
335.27789	84.3
336.15384	56.6
337.23434	12.0
337.28479	92.3
338.25143	196.7
338.28461	117.6
339.23401	163.5
339.27002	86.1
339.30435	133.3
339.36325	5.2
340.64676	37.9
341.24243	319.2
341.27933	169.9
342.06531	52.6
342.28653	34.2
343.25342	96.5
343.3027	28.0
344.2572	55.1
345.24335	204.5
345.27515	100.0
347.24545	139.4
347.29358	359.2
348.10706	36.6
348.30148	12.4
349.23941	53.5
351.27188	202.8
352.17538	56.6
353.25302	128.6
353.27682	51.1
353.32001	302.8
353.40826	13.1
355.26025	171.5
355.28876	80.1
355.70758	201.5
356.26492	37.6
357.24136	220.3
357.28131	262.2
357.30896	145.3
358.28366	166.0
359.17999	18.5
359.25708	328.8
359.29318	148.6
360.2551	192.3
360.31256	17.0
361.24393	16.0
361.33386	43.3
363.22864	46.3
363.25601	50.0
363.2955	19.0
367.25751	64.2
367.30453	492.0
368.26019	313.5
368.77136	21.0
369.2803	1660.0
369.38022	49.3
370.28674	88.4
370.35901	69.2
370.74542	49.6
371.30032	570.2
371.32819	385.2
372.35468	162.1
373.27643	237.6
373.30362	131.1
374.49884	13.2
375.25043	65.5
375.28995	73.4
375.3251	215.0
375.38391	6.3
375.56726	52.0
376.32358	61.4
376.88263	10.3
377.26376	167.4
377.29385	111.1
377.33969	572.1
378.29163	39.6
378.33679	86.2
379.27646	56.4
381.28311	371.2
382.27948	46.3
382.59528	15.0
383.29266	305.5
384.2977	12.4
385.27512	78.9
385.31039	551.3
385.34814	183.1
387.2872	161.5
388.29175	124.9
389.26389	50.9
389.29034	21.0
389.34048	1120.1
389.94931	20.1
391.09055	53.6
391.2829	53.3
391.35782	273.3
391.57166	5.6
393.13553	31.2
393.30768	17.0
393.32147	23.0
395.28259	1000.5
395.93277	39.1
396.2847	330.3
396.36905	37.2
397.30835	325.1
398.30469	23.0
399.27509	46.3
399.31766	13.4
400.29651	77.2
400.32175	156.4
400.38776	8.1
400.52838	6.1
401.13953	44.6
401.30429	117.2
401.34164	60.2
402.29913	82.2
403.26654	87.5
403.31781	510.0
403.35745	275.2
403.69275	23.4
403.97241	18.3
404.32883	22.3
404.36151	60.1
405.29871	751.8
405.36871	85.5
407.28534	71.3
407.31317	46.0
412.02197	7.1
413.31326	6.3
413.36633	147.1
414.36127	11.6
415.33484	100.4
415.97034	31.1
417.29419	58.2
417.32602	33.1
417.36624	34.0
417.40427	56.3
419.30829	171.9
419.38748	50.9
419.84464	15.2
420.32095	75.5
421.18549	36.4
422.2291	21.3
427.35715	35.8
429.34363	66.6
431.30746	121.2
432.31458	146.9
432.35156	41.8
435.30862	82.5
435.35043	39.9
437.33157	74.5
437.37488	74.4
437.39661	23.1
438.37854	94.0
441.37723	137.0
442.37775	47.7
443.24875	22.1
444.98563	16.0
445.32654	145.5
445.38342	14.2
447.35773	382.5
448.3605	39.7
448.74356	50.0
449.38324	51.2
452.97388	116.0
453.0184	10.0
453.37515	109.3
455.18689	36.2
455.38809	464.8
455.47079	6.0
456.35437	35.1
457.40012	344.3
457.48428	5.0
459.2941	44.8
459.38339	92.6
459.42352	103.0
459.77063	33.4
460.24594	262.7
460.3902	85.1
462.03381	53.2
463.32806	102.9
465.37225	1127.8
465.47015	19.0
465.80783	7.0
465.88925	17.1
466.37277	164.9
466.44098	70.7
467.38107	69.7
469.36038	59.7
469.40082	132.4
472.24707	13.0
473.28461	33.3
473.39865	176.3
474.95517	31.6
475.36017	60.2
477.59775	6.0
483.26083	35.0
483.3844	1659.7
483.93381	52.3
484.38733	404.3
484.59265	86.6
484.63788	26.1
485.40375	8.1
487.41367	142.0
488.36566	16.1
491.42908	20.4
501.31509	22.2
501.39478	3856.6
501.52536	12.0
501.54871	21.2
501.62656	10.3
501.92789	39.3
502.33173	156.4
502.39618	358.0
502.50195	23.8
503.20169	77.8
503.41074	87.4
515.87842	22.0
517.72833	15.3
519.16943	16.0
519.28412	165.0
519.40161	13391.8
519.61981	33.2
519.65485	27.0
519.77533	84.7
519.86841	36.7
519.94678	63.7
519.99432	29.0
520.04932	37.3
520.12244	92.1
520.15289	64.1
520.22595	54.1
520.33533	719.6
520.40704	1245.2
520.54114	38.1
520.58081	22.7
520.62561	24.6
520.72455	30.1
520.85065	43.0
520.90637	31.2
520.97137	26.9
521.08081	42.1
521.12848	35.1
521.28857	15.5
521.38232	48.3
521.51764	56.1
538.43439	5.2
562.41644	13.2
563.94476	53.4
566.54626	41.5
629.12585	16.1
639.3941	37.9
655.38129	103.5
829.6922	97.8
855.63641	15.0
868.06091	17.4
1059.46252	53.3
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009INU
PEPMASS=519.405609
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 84.0951; sirius atomic difference: 6C, 12H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009INU
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009INU
SCANS=2933
ADDUCT=[M+H]+
EXACTMASS=518.398309130859
FORMULA=N/A
SPLASH=splash10-0fsi-4956430000-e6e880a7618281294304
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
32.31297	60.0
38.96357	276.1
41.44157	7.0
43.01726	114.5
43.03333	6.5
43.05422	260.3
43.40533	68.3
55.01725	171.0
55.05392	883.9
55.35189	35.4
57.06967	335.5
57.09149	11.0
57.21817	11.8
59.04731	91.8
67.05411	1763.0
67.17102	55.8
67.19613	31.3
69.03374	191.7
69.06979	1269.0
69.10052	15.4
69.35983	18.1
71.04861	229.1
71.08502	690.3
71.11127	30.1
71.18201	22.1
72.14799	24.1
73.02708	64.2
74.09641	125.1
78.08959	29.5
79.05263	47.5
81.03124	58.0
81.06977	3225.5
82.07216	66.9
82.86987	35.1
83.00805	41.0
83.04861	615.3
83.08515	1935.9
83.12739	11.9
83.54995	26.6
83.5611	46.6
85.06418	333.0
85.10075	287.6
85.13804	13.1
86.09527	224.5
86.12971	5.1
87.04419	266.4
87.08157	9.6
89.05827	22.2
89.1142	79.1
91.05427	294.1
93.06976	750.3
95.08533	4559.4
95.29075	17.0
96.08561	106.1
96.52142	203.6
96.55092	12.2
97.06483	489.9
97.10038	1034.6
98.98237	104.2
99.04276	236.6
99.07943	452.3
101.05962	2504.2
101.16799	20.5
104.10696	1594.3
105.07032	547.0
106.91181	111.9
107.0845	619.7
107.12441	9.0
107.33807	38.1
108.01543	42.8
109.06346	169.0
109.10064	2207.4
110.10468	199.0
110.96426	35.7
111.04382	4209.8
111.07713	134.3
111.11568	551.0
111.16978	9.6
111.22282	57.5
111.27292	22.6
111.67768	10.6
112.11873	120.3
113.06006	33.7
113.09495	355.8
113.32719	48.8
115.03858	632.3
115.07458	78.7
117.07027	91.4
119.08559	1042.7
119.74209	18.4
121.0643	243.5
121.10093	903.2
123.1162	1389.4
123.53517	37.2
123.69371	14.0
124.31729	25.0
125.05944	295.4
125.09587	851.2
125.13107	500.0
125.88081	56.4
126.44717	23.0
126.73745	11.6
127.03945	233.7
127.07394	11.1
127.11449	484.0
127.1717	8.0
127.32029	112.7
129.05513	1723.7
131.08577	383.0
133.0627	171.1
133.09969	432.9
135.04385	38.0
135.07999	295.1
135.11757	629.8
135.1535	18.2
136.11481	40.4
137.05878	144.4
137.09447	401.0
137.13202	961.5
137.17062	29.5
137.28484	17.3
137.31949	53.1
137.38884	6.0
137.41432	17.5
139.07457	398.0
139.11142	146.4
139.1468	293.8
139.19435	9.6
141.09111	415.0
141.12553	259.0
141.82796	83.2
143.10532	49.2
145.0625	32.5
145.10045	442.1
145.39474	8.7
147.05939	109.9
147.07913	218.1
147.11806	545.9
148.12189	263.9
149.09676	189.7
149.12923	196.2
149.32388	28.3
149.34491	11.0
149.36644	79.4
149.63403	38.0
150.13567	21.2
151.10524	27.0
151.14799	570.1
151.2034	11.0
153.09166	280.5
153.12357	95.5
153.16098	194.2
155.06926	255.9
155.08525	211.0
155.12685	13.2
155.1373	53.0
157.05382	117.6
157.08469	141.2
157.10033	357.2
158.50392	58.3
159.11588	419.1
159.16516	9.2
159.5692	25.3
160.57265	60.4
161.05998	112.1
161.09436	315.3
161.1319	214.2
162.01686	11.6
163.11223	144.0
163.14735	452.5
165.08919	195.5
165.1255	114.0
165.16249	228.9
165.2016	10.3
166.06123	118.9
166.09448	102.9
166.21307	8.1
167.10774	353.3
167.14154	179.0
169.07225	46.2
169.09879	207.8
169.11752	113.0
171.11391	235.8
171.13902	93.9
173.13277	570.1
174.24039	76.7
175.07983	23.6
175.14684	924.9
175.20869	10.0
175.39001	63.7
175.59557	19.1
176.14513	55.8
177.12872	165.1
177.16222	592.6
178.09744	44.0
178.15324	20.5
178.88869	39.2
179.14308	311.7
179.17853	391.3
179.36201	34.3
180.10768	152.3
180.14423	207.0
181.08128	138.0
181.12196	676.1
181.15642	192.9
183.09996	201.2
183.13322	99.7
184.07372	4374.3
184.14517	7.3
184.20059	26.0
184.24774	31.4
184.34221	9.1
184.45082	40.1
184.46951	19.0
184.61617	38.5
184.74849	41.0
184.81468	43.1
185.01091	18.6
185.1313	428.5
187.14812	937.7
187.20505	14.1
187.49066	10.0
188.0726	109.1
188.10065	6.0
188.14359	26.2
189.16345	285.8
189.34688	18.5
190.1291	85.8
191.14282	530.7
191.17731	225.0
191.53108	56.5
191.54553	19.0
191.71194	24.4
193.032	124.7
193.16118	246.4
193.19534	264.0
193.89578	5.2
194.10472	80.2
194.16451	102.3
194.19357	112.4
195.01723	125.2
195.13713	926.2
195.20137	11.0
195.55295	27.0
199.02054	55.8
199.13156	81.8
199.16653	47.2
201.1268	464.4
201.16156	401.9
201.41074	9.2
203.13683	6.0
203.18085	139.3
203.33928	15.7
205.15775	311.5
205.19475	432.0
207.13756	124.0
207.17178	82.2
207.20898	126.7
208.00795	45.4
209.07779	91.0
209.15172	895.2
209.20888	12.1
211.14801	201.2
211.16769	88.0
213.11981	36.1
213.16479	298.8
215.14548	328.2
215.17982	501.6
215.87839	15.4
216.17993	253.1
216.25856	7.0
216.78561	41.4
217.15559	57.6
217.19371	105.0
219.13853	538.7
219.16385	309.1
219.20972	204.0
221.15309	609.4
221.18732	97.0
221.21721	183.0
221.33707	9.7
222.15881	195.7
222.2054	17.0
222.23112	33.1
223.13963	23.1
223.16783	716.6
223.20442	187.3
223.25912	15.5
224.17537	102.4
225.16158	144.7
225.18628	169.8
225.21465	141.8
225.4785	34.7
226.16557	42.7
226.37718	14.1
227.17784	120.5
228.14664	103.2
228.19061	125.1
229.15854	380.0
229.19174	300.7
229.22609	29.8
229.26312	5.1
229.62344	101.8
229.67496	9.1
230.15564	51.1
231.17236	377.0
231.20712	185.4
231.51167	53.3
232.70415	77.7
233.15553	52.4
233.18748	22.2
233.22627	203.2
234.15376	22.5
234.19112	89.8
235.16682	395.2
235.2392	159.8
236.04306	60.2
237.14796	249.2
237.18541	606.9
237.24707	31.0
238.04494	80.1
239.12061	87.2
239.14247	162.9
239.17548	247.8
239.24318	7.1
240.1423	40.1
241.16008	180.0
241.19562	191.1
241.77661	50.2
243.13585	90.9
243.17525	100.1
243.20982	466.1
244.1692	133.8
244.21338	167.8
244.25385	14.2
245.15111	135.1
245.19218	15.2
245.22583	503.2
245.28912	28.0
245.54089	39.8
245.93106	36.0
246.192	85.3
247.16827	320.6
247.20239	32.2
247.24136	269.7
247.55466	21.7
248.20615	67.0
249.18703	265.0
251.17387	95.3
251.19757	217.4
253.19957	145.8
255.17345	138.9
255.21417	115.4
255.58925	85.6
257.1864	364.5
258.10632	179.5
259.1651	394.6
259.20508	516.6
259.25189	140.6
259.57709	21.6
259.94006	30.0
260.22867	107.5
261.19046	237.3
261.22192	421.5
262.09833	25.6
262.97623	33.0
263.1586	256.7
263.19876	451.0
263.2359	327.4
263.27194	123.1
265.2106	175.3
266.25247	42.8
267.07608	70.4
268.27011	34.2
269.18604	93.4
269.22424	291.8
271.1691	173.2
271.2001	70.3
272.16608	51.3
272.75397	25.3
273.18604	281.4
273.22537	27.0
273.5531	20.2
274.16782	62.4
274.1861	50.1
275.16168	16.2
275.19815	304.7
275.23212	136.3
275.26831	95.6
276.58136	64.1
277.09024	27.8
277.18253	90.1
277.2164	914.5
277.24655	227.5
277.32761	23.1
277.60565	22.2
278.71924	14.3
279.17227	46.1
279.23166	3035.2
279.41745	23.2
279.49991	36.0
279.69547	9.2
279.9165	5.0
280.00378	35.0
280.23306	292.0
280.28802	6.1
281.05762	46.0
281.18048	23.3
281.2244	53.6
281.36444	35.2
282.00937	64.5
283.16077	23.0
283.23868	52.0
285.18036	347.6
285.21689	165.1
286.18671	132.2
286.23373	56.1
287.14355	75.0
287.19687	421.0
287.23309	142.8
287.26584	139.0
287.67865	9.8
288.22815	73.8
289.18045	61.1
289.21814	59.0
289.55737	20.1
291.22992	694.9
291.26367	218.0
291.31155	20.0
291.85791	40.7
293.20261	104.3
293.24701	1666.3
293.50549	93.2
293.88135	5.1
294.24854	205.0
295.22488	133.1
296.20596	46.5
297.13937	40.1
297.18185	101.3
297.19461	84.8
297.24304	76.9
297.66119	47.1
299.18964	51.1
299.23895	40.5
300.24057	27.4
301.18637	40.1
301.21591	137.8
301.24738	55.2
302.21246	100.1
302.48849	12.6
303.22955	275.1
304.19766	110.6
304.22894	207.9
305.11658	25.1
305.24438	538.7
305.28244	90.8
305.43286	34.1
305.98618	30.1
306.25378	116.0
306.28458	25.3
307.19269	388.8
307.25555	113.4
307.42346	15.4
307.69174	36.1
308.26804	134.0
308.71136	13.1
309.24945	37.1
311.23773	177.9
311.26694	49.5
311.58365	21.6
313.21344	202.3
313.24844	134.6
313.28934	185.3
315.19742	71.9
315.23172	280.4
315.25995	79.3
315.30832	52.0
317.24133	246.2
318.01895	47.1
319.22861	166.3
319.26004	320.9
319.64584	48.0
320.23831	244.3
320.31976	11.9
321.22052	138.2
321.24835	168.2
323.24963	21.6
323.27664	157.7
324.27414	33.0
325.21475	15.7
325.24295	42.6
325.28659	68.3
326.21606	88.9
326.23801	34.4
327.26392	302.0
327.29532	150.4
328.27078	38.0
329.24515	102.9
329.2789	218.0
330.2901	15.0
331.17566	53.5
331.26721	168.1
332.13779	133.2
332.27182	126.2
333.17426	80.6
333.23758	12.0
333.27679	726.0
334.2579	37.3
335.16736	624.2
335.22385	149.2
335.28769	193.1
335.84583	38.7
336.16531	96.0
336.27905	77.9
337.21561	129.5
337.24387	108.8
337.28815	234.9
339.23114	310.5
339.27518	363.8
339.7164	42.0
339.98456	5.0
340.03696	12.1
340.26855	83.7
340.29941	22.1
341.24387	315.0
341.2811	298.8
343.22934	89.4
343.26352	756.3
344.14725	22.2
344.26266	104.3
345.27542	753.8
345.36758	49.0
346.16916	51.0
346.36642	159.0
347.25226	95.1
347.29193	313.6
347.71725	33.4
348.1647	28.2
348.19519	10.8
348.25595	26.6
349.24695	131.4
349.31973	26.1
350.25787	31.6
351.26028	130.7
352.09512	21.1
352.1539	52.2
352.27457	13.0
352.40366	93.3
352.87204	7.0
353.24628	192.1
353.2901	145.0
355.25986	576.6
355.32623	163.0
355.68872	21.8
355.7984	36.1
356.26505	188.5
356.80246	24.7
357.28018	822.8
359.29517	950.8
359.95526	23.8
359.9884	34.2
360.27029	187.4
360.29712	119.8
361.13797	50.3
361.19818	165.2
361.27383	280.6
361.31085	359.3
362.28531	48.0
363.25143	311.0
363.30234	68.1
364.28629	86.6
365.26703	148.0
366.25101	33.0
367.25885	75.0
367.28525	106.1
367.31232	88.4
368.25818	11.8
369.18564	67.3
369.27875	2051.7
369.76669	37.4
370.28339	129.5
370.3504	6.4
370.43484	34.4
371.24811	126.6
371.2955	1763.4
371.96249	51.6
372.25201	30.3
372.29962	606.0
372.37253	5.0
372.56296	78.5
373.05731	16.0
373.07748	6.0
373.27368	296.1
373.31308	283.1
373.34857	593.3
373.70914	6.0
373.87723	11.0
374.05878	17.2
374.27438	55.0
374.34515	91.6
375.28577	682.4
376.25455	127.2
376.29416	120.6
376.3367	5.0
377.30081	207.8
377.33609	183.7
379.15604	77.0
379.28662	331.8
379.31796	89.2
381.27197	141.9
381.31445	72.1
382.26941	85.0
383.13498	105.4
383.29086	318.3
384.2923	24.9
385.26974	210.0
385.31161	488.7
386.27518	21.2
386.30936	89.2
387.28714	652.2
388.28708	78.5
389.2713	236.1
389.30484	253.9
389.34009	1575.7
389.41586	25.4
389.68112	14.1
389.80472	29.9
389.83905	6.0
390.06238	59.4
390.33356	82.0
390.88339	32.1
391.28525	1201.2
391.35864	493.2
391.37997	263.0
392.28366	171.2
392.36057	327.0
393.26581	145.1
393.30063	333.1
393.72137	58.7
393.81784	31.6
394.3006	155.4
394.35629	7.1
395.28964	154.0
396.24344	47.0
397.25513	16.1
397.29034	145.1
397.30472	104.3
398.20035	78.3
399.29684	111.4
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1024.59436	32.0
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END IONS

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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
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FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 84.0952; sirius atomic difference: 4C, 14H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009INV
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009INV
SCANS=2934
ADDUCT=[M+H]+
EXACTMASS=518.39840194
FORMULA=N/A
SPLASH=splash10-0gb9-0769580000-82ba473d350c1a6ba116
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009INW
PEPMASS=519.40597
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 84.0955; sirius atomic difference: 6C, 12H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009INW
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009INW
SCANS=2935
ADDUCT=[M+H]+
EXACTMASS=518.39866991
FORMULA=N/A
SPLASH=splash10-014i-0657790000-d290e508638fc9d52e09
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
81.07161	81.0
83.0871	34.0
95.0555	36.0
95.59714	22.0
97.09773	32.0
101.06123	28.0
109.06184	42.0
109.10094	82.0
111.04243	45.0
113.09641	43.0
117.07023	36.0
121.09775	83.0
125.1327	81.0
127.07269	49.0
129.0517	62.0
131.08513	17.0
135.11594	57.0
137.13399	29.0
139.15013	22.0
139.87657	25.0
142.13118	47.0
145.09871	38.0
147.01668	20.0
147.07718	43.0
151.07115	24.0
155.1069	75.0
159.11324	17.0
161.12978	47.0
163.15602	24.0
164.14621	39.0
165.06914	30.0
165.09135	24.0
165.12778	27.0
165.15753	24.0
167.08611	26.0
173.1317	51.0
175.15425	51.0
177.0081	30.0
179.14302	22.0
189.12526	48.0
189.15955	21.0
191.01189	32.0
191.02856	33.0
197.0928	32.0
199.00055	34.0
205.15787	23.0
205.19518	32.0
215.02002	24.0
217.19191	54.0
219.13258	35.0
219.17355	56.0
221.15785	52.0
227.17554	27.0
229.12202	26.0
233.19504	37.0
234.19238	27.0
239.12111	43.0
239.16425	30.0
243.1123	20.0
245.22581	62.0
246.15094	37.0
246.19475	23.0
248.25201	30.0
250.18118	31.0
251.16139	25.0
259.17331	27.0
259.20172	23.0
263.10553	26.0
267.17603	28.0
275.19983	28.0
277.21402	64.0
278.08493	33.0
279.09363	38.0
280.23148	36.0
287.20798	40.0
288.94128	39.0
289.20984	32.0
291.19528	34.0
297.08768	33.0
297.24301	22.0
299.22488	60.0
301.13632	27.0
301.25879	26.0
305.255	62.0
307.24146	38.0
309.25372	25.0
311.26773	30.0
312.16669	28.0
313.25546	40.0
314.11121	22.0
317.24774	48.0
329.28314	21.0
331.26413	45.0
333.50717	19.0
336.20172	24.0
337.16876	31.0
338.24918	27.0
339.2229	24.0
343.26282	40.0
345.27863	42.0
346.28278	30.0
347.29022	20.0
347.31992	27.0
353.47614	22.0
354.2424	19.0
354.51907	28.0
355.17444	17.0
356.30313	30.0
357.28159	29.0
357.31137	18.0
359.25797	31.0
360.36426	19.0
363.21606	19.0
363.26578	65.0
364.23544	24.0
366.25336	40.0
367.26352	41.0
368.3038	23.0
369.27484	92.0
371.29123	101.0
372.17825	21.0
373.27454	20.0
373.33307	19.0
374.30988	44.0
375.32492	36.0
377.27039	25.0
379.26877	31.0
381.29968	31.0
385.35205	19.0
387.26944	50.0
388.29391	39.0
389.25916	17.0
389.33966	77.0
391.27844	16.0
393.34616	41.0
401.22058	31.0
403.29166	45.0
403.36636	53.0
405.28766	39.0
405.3222	38.0
406.29929	16.0
406.32071	19.0
407.31024	61.0
410.91864	29.0
416.31485	20.0
417.35901	33.0
418.30338	26.0
419.32034	44.0
423.22495	20.0
423.5289	31.0
431.35522	24.0
435.31601	35.0
437.09503	23.0
440.35504	25.0
441.25211	22.0
443.0542	17.0
444.67664	34.0
447.35202	54.0
448.35406	29.0
456.3851	28.0
458.13791	62.0
459.26498	21.0
459.4061	32.0
461.35513	22.0
463.35715	55.0
465.37234	90.0
466.37741	82.0
467.40707	34.0
468.3829	33.0
469.34619	43.0
474.17838	20.0
477.40225	24.0
479.31308	23.0
480.2738	26.0
480.32343	24.0
483.37762	44.0
485.25821	20.0
485.39539	40.0
486.40234	28.0
487.29156	24.0
487.37164	22.0
487.42096	26.0
498.36642	28.0
499.34619	30.0
499.38632	146.0
500.33078	42.0
500.3638	33.0
501.39615	163.0
502.39871	75.0
502.72446	16.0
503.41531	139.0
504.39972	40.0
505.38815	22.0
516.31342	44.0
516.37531	89.0
516.79175	37.0
516.86786	34.0
517.29114	30.0
517.38751	249.0
517.46765	28.0
518.23132	25.0
518.3501	83.0
518.38605	78.0
519.36462	212.0
519.39734	208.0
520.35413	22.0
520.39557	57.0
521.3764	89.0
521.41699	92.0
522.20673	27.0
522.4162	49.0
523.2782	23.0
523.32947	17.0
523.60095	21.0
524.34326	16.0
537.31512	27.0
685.26324	33.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009INX
PEPMASS=519.406387
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 84.0959; sirius atomic difference: 6C, 12H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009INX
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009INX
SCANS=2936
ADDUCT=[M+H]+
EXACTMASS=518.399087329102
FORMULA=N/A
SPLASH=splash10-0uyi-4898650000-b1de990089a1e69cada0
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
41.03946	261.0
41.05871	13.7
41.06612	9.1
43.055	235.3
43.73098	7.1
46.0651	132.0
55.01426	31.8
55.05298	118.8
57.06996	694.5
57.10442	21.1
57.25959	39.9
59.71025	52.9
60.0807	124.5
60.09805	10.0
64.02512	40.0
67.05453	653.9
67.08508	13.0
67.14471	68.3
68.05733	184.5
68.08443	6.1
69.06851	382.4
70.07262	88.5
71.08228	55.8
74.0963	242.4
74.13077	10.0
76.04105	104.3
81.06966	731.4
83.08588	986.3
86.09347	25.8
87.04271	225.8
88.11266	214.5
93.06821	160.6
95.08531	1168.2
95.13178	19.0
95.81404	34.0
97.06476	193.5
97.10152	345.4
99.04417	552.1
99.07906	204.3
99.11703	8.1
99.43272	12.5
101.06134	9.1
104.10715	670.7
107.08472	384.1
107.1246	14.2
109.10081	271.3
109.20757	13.0
109.37481	28.4
110.38455	14.0
111.04411	147.0
111.11543	410.3
111.14452	23.7
111.42525	34.3
113.05912	93.0
115.03889	158.8
115.07732	44.2
117.05397	388.9
117.06775	232.1
117.23599	6.0
119.08556	124.6
120.08138	25.6
121.1016	406.8
121.61772	46.4
123.11587	749.4
123.15265	16.1
123.2337	22.1
125.06184	91.7
125.09528	217.9
125.13082	170.2
126.05438	238.1
127.07352	64.5
127.10814	230.6
128.11594	46.2
131.08356	188.3
131.11674	14.6
133.06261	59.6
133.10199	193.5
133.15169	8.0
135.07983	275.7
135.11319	331.1
137.09544	41.5
137.1315	419.2
138.09654	86.9
139.07404	6.3
139.106	38.0
139.14627	91.2
141.12698	406.3
141.16304	22.8
142.12788	167.4
143.08336	186.1
144.08052	116.7
144.0932	78.6
145.10109	342.6
145.16078	6.5
147.06418	89.9
147.08006	107.3
147.11925	248.1
147.14323	22.0
147.1615	7.3
147.24005	6.0
149.09386	63.1
149.133	191.1
151.06927	95.4
151.11311	188.8
153.08904	178.0
153.12724	56.9
155.10574	185.5
155.46628	52.2
157.08403	305.0
157.83401	19.3
158.10318	190.1
158.16187	12.2
159.07893	55.4
159.11324	114.8
161.09737	132.3
161.1308	256.4
162.13539	63.2
163.11162	54.0
163.14897	189.5
163.42705	11.1
165.12292	120.1
165.16362	85.9
165.37558	25.1
166.09535	72.8
166.13068	5.1
167.10635	28.1
169.10252	183.2
169.12225	358.1
169.161	12.2
171.10066	317.0
171.11455	308.3
171.17114	6.2
173.13135	363.9
175.15038	442.7
177.12636	139.6
177.16336	239.7
179.14375	189.7
179.17386	18.4
180.1472	75.7
183.13649	147.5
184.07481	723.7
184.1295	25.8
185.09555	121.2
185.1301	179.6
185.22661	17.0
187.1133	124.8
187.1434	80.1
187.3255	77.9
189.16211	220.3
191.13966	45.0
191.18114	129.9
191.23235	6.0
193.1563	34.6
193.1853	23.2
195.16698	30.2
197.15338	31.1
199.1069	32.4
199.14767	82.6
201.15974	174.0
203.1454	46.7
203.17665	246.2
203.2458	6.0
205.1226	358.3
205.15707	534.7
205.19441	157.3
205.24341	10.1
206.03775	152.8
206.06709	14.2
206.19548	21.9
207.11621	21.2
209.1501	377.8
210.1908	58.1
211.09276	64.8
212.54391	37.0
213.16205	149.9
213.21114	23.2
215.17865	182.4
217.15486	488.2
217.1978	83.5
217.96518	119.0
219.16273	17.3
219.20778	443.9
220.05403	81.0
220.13853	108.2
220.17563	149.1
220.22023	5.1
221.15793	88.2
223.16957	477.4
224.20575	35.0
225.15965	24.0
227.17722	99.8
227.20583	13.7
228.13911	45.5
228.44212	46.6
229.15913	144.1
229.19113	117.4
229.8226	64.8
230.70874	40.4
231.1736	227.8
231.54637	49.3
233.15762	24.1
233.19292	131.0
233.22766	97.4
235.07671	43.3
235.16838	463.5
235.20598	136.3
235.23579	102.3
235.70627	19.0
236.07037	25.7
236.11653	11.6
236.20409	73.0
237.16032	149.1
237.18979	219.8
237.59642	10.9
239.12415	79.5
239.17154	129.0
240.16534	26.0
241.15744	316.4
241.19144	78.8
243.17798	142.2
244.20831	24.1
245.18307	126.1
245.22522	201.0
246.88206	15.1
247.13489	89.4
247.16862	127.1
247.2019	119.5
247.23668	163.8
248.15506	141.4
248.17448	215.6
248.2079	28.8
249.18085	185.1
249.22363	147.5
251.18039	136.2
251.20259	332.5
251.23524	53.0
252.19826	86.2
252.2383	5.0
253.15488	22.2
253.18396	46.9
254.17943	69.2
255.1707	74.6
255.19275	79.7
257.14984	40.0
257.22116	76.1
257.4921	41.5
258.19528	43.5
258.73605	13.1
259.16473	142.0
259.21725	11.2
261.181	130.3
261.21588	203.9
261.2561	140.4
262.09756	55.6
263.10196	22.2
263.19656	17.2
263.24158	44.0
263.27518	163.2
264.10504	34.1
264.15732	53.5
265.21619	293.8
265.27679	16.0
266.21527	130.4
267.17291	68.4
267.20554	48.8
267.47058	7.2
269.18802	65.0
269.22562	303.9
271.16736	55.2
271.20013	57.5
271.23312	61.9
273.18448	206.5
273.22662	73.0
274.18143	51.8
274.20969	29.9
275.20132	112.0
276.27502	78.0
276.31241	9.3
277.08774	72.3
277.14612	12.7
277.18314	190.1
277.21326	482.3
277.25482	60.3
278.05591	21.9
278.22342	40.6
279.18643	64.1
279.23151	362.8
281.04831	222.6
281.22089	37.2
281.63559	28.3
282.0455	99.0
283.2038	194.0
284.20178	118.3
285.18921	19.0
285.21967	129.2
287.00705	77.0
287.1936	94.9
288.20987	19.1
289.21521	237.2
289.52548	189.8
289.60483	5.1
290.12808	212.3
290.19693	5.5
291.23203	327.6
291.29358	10.1
292.10233	18.0
292.22723	211.4
292.30841	6.4
293.24619	199.2
294.25278	57.8
296.03119	33.0
296.08682	95.3
297.18045	169.8
297.25934	99.7
298.19257	51.2
298.26154	15.0
299.19443	91.2
299.23111	165.3
301.18146	24.1
301.28409	76.1
303.13113	85.5
304.03677	12.2
304.14011	51.4
305.51065	130.1
306.08701	40.5
306.82028	18.2
307.15958	29.1
307.20721	130.9
309.20618	22.6
309.37411	16.5
311.24081	28.4
311.27216	105.6
313.24759	141.6
313.28143	49.3
314.28528	90.5
315.27045	90.5
317.22333	126.7
317.65567	208.6
317.72284	6.4
318.15036	16.0
318.24246	29.3
319.24835	35.0
321.66364	49.1
325.24756	108.0
326.99948	57.0
327.23361	220.4
327.27496	127.1
327.32059	10.4
328.1366	51.5
329.13669	67.1
329.2417	92.1
329.27829	129.6
331.25821	82.1
331.29913	28.9
332.16574	132.6
332.18311	109.0
333.17807	133.0
333.27185	220.7
334.11655	39.1
334.16	127.5
335.23215	37.7
336.24152	106.7
337.25168	53.3
339.19455	70.2
339.27042	166.3
339.3707	52.6
341.01904	6.0
341.24234	268.8
343.13834	19.6
343.26074	318.2
344.29111	29.2
345.15359	48.1
345.27902	485.1
345.33865	6.2
346.18945	84.4
347.25995	42.0
347.28735	213.2
347.6788	60.0
347.71158	23.2
347.92511	44.4
349.22968	86.0
349.30945	94.7
350.01636	54.1
351.26828	68.9
351.29816	68.8
351.36548	63.4
353.24359	273.0
353.2782	172.1
354.28665	103.7
355.19077	67.9
355.26596	281.2
355.30356	95.0
355.33942	30.1
355.91669	51.0
356.26575	178.2
356.28769	196.5
357.27524	138.8
357.31717	69.4
358.15063	12.0
359.26953	134.6
359.28915	151.0
360.78134	36.1
361.22836	175.7
361.31442	101.0
362.18509	156.9
363.28931	223.2
363.3808	10.2
364.28818	132.8
367.25696	57.0
367.29282	48.2
368.25662	12.4
369.27908	620.9
369.31342	205.4
370.0545	33.4
370.27631	56.1
371.26022	54.2
371.29858	184.6
371.5593	9.7
371.81622	11.4
372.25485	50.7
372.29492	99.1
373.27817	133.1
374.31042	149.5
374.34494	155.1
374.40225	15.1
375.17685	56.4
375.26526	178.8
375.32538	286.2
376.31799	184.6
377.17291	40.0
377.20871	46.0
377.27255	166.7
377.33441	101.3
379.29422	66.6
381.27197	54.9
383.28885	261.5
383.41187	21.1
384.28415	159.0
384.66763	23.8
385.26889	75.9
385.30942	279.1
387.28745	479.2
387.35571	53.0
389.26703	128.5
389.34027	1318.1
389.89438	25.0
390.09344	8.2
390.22406	29.1
390.34256	435.0
391.19107	197.3
391.23703	32.6
391.28992	59.4
391.35806	200.4
391.42737	9.3
392.35678	34.8
393.29532	178.2
393.35596	15.1
395.29095	190.6
399.28226	240.1
399.32761	160.7
400.32523	18.8
401.30096	98.7
402.17072	45.2
403.18985	36.3
403.22153	77.2
403.27026	80.1
403.31711	68.6
403.35309	1029.3
403.48453	52.0
403.58835	85.1
403.9328	44.8
403.98639	16.1
404.29398	22.0
405.0155	118.2
405.23291	39.8
405.30984	144.6
405.37238	300.0
406.0719	35.6
406.29529	23.1
406.37515	99.6
407.27658	30.4
408.34073	67.6
411.3252	95.3
413.81995	105.4
414.22733	19.4
416.19128	49.3
416.24551	79.8
417.27243	278.7
417.37726	128.6
417.65057	10.2
418.26859	135.0
419.03915	69.2
419.31586	185.4
419.5455	16.2
419.75183	22.7
420.39355	23.0
421.12143	19.8
421.29089	35.7
423.32379	171.8
431.30493	52.5
432.22638	57.6
432.26062	97.5
437.33829	49.0
437.37173	120.5
438.31589	114.0
438.34491	194.1
438.38126	160.9
439.01053	83.5
439.04901	17.0
439.3494	67.8
440.23447	158.1
440.3251	6.0
441.33829	39.2
442.2406	133.3
443.25012	17.1
443.31857	140.1
443.33914	120.9
443.42114	7.0
444.11789	86.9
445.26898	147.9
445.3334	86.5
447.35651	372.2
448.1976	46.2
448.36191	215.0
452.97519	66.0
453.75693	133.2
455.21863	111.1
455.34601	122.1
455.38922	587.0
456.39185	69.4
457.24133	99.2
457.27792	194.6
457.34311	9.1
458.6926	131.2
459.38083	190.0
459.72186	72.3
460.24286	138.3
461.98804	10.0
462.23553	73.5
465.36896	1540.3
466.00092	22.3
466.36841	152.6
466.99655	102.2
470.31357	83.4
473.35083	41.4
473.39001	73.8
474.26715	6.1
474.39206	85.7
478.26868	78.8
482.4892	13.0
482.99347	31.7
483.38239	1998.6
483.75821	46.2
484.04874	32.0
484.14822	20.1
484.18646	8.0
484.30441	22.1
484.34048	114.9
484.38458	298.8
484.72223	12.0
485.05118	26.5
486.18304	105.7
487.33813	195.4
488.13629	19.1
495.82452	53.2
501.16016	6.0
501.27753	48.4
501.39355	4352.1
501.50217	23.0
501.83835	42.1
501.90027	60.4
501.99295	27.4
502.06308	11.0
502.32516	14.0
502.39764	536.8
502.48706	73.9
503.18387	13.3
508.67679	13.1
515.27856	20.1
517.28253	94.5
518.29016	94.1
518.33801	9.0
518.39343	10.1
519.26239	46.7
519.31775	396.3
519.39874	2587.7
519.58972	16.0
519.63727	16.0
519.72211	23.3
519.89893	16.2
519.97998	24.6
520.08545	12.5
520.25623	80.2
520.33356	471.8
520.40179	889.1
520.67633	39.1
520.70422	6.0
520.81958	7.3
520.86707	29.9
521.40759	68.6
575.28351	12.2
575.3288	56.8
611.33569	20.9
698.66559	7.0
699.51233	139.6
771.55054	49.4
1046.15796	14.6
1116.63196	31.1
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009INY
PEPMASS=519.406387
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 84.0959; sirius atomic difference: 6C, 12H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009INY
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009INY
SCANS=2937
ADDUCT=[M+H]+
EXACTMASS=518.399087329102
FORMULA=N/A
SPLASH=splash10-0gb9-4978560000-f3f40df83b0f35e77a92
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
38.33378	41.3
41.07294	31.2
41.24315	41.8
43.01781	422.8
43.05394	130.5
45.03429	326.5
45.06564	8.0
46.06573	122.1
46.08679	12.1
50.99931	70.0
55.01708	160.7
55.05325	338.9
56.02207	144.2
57.06981	753.3
67.05435	919.3
67.10476	7.0
67.19309	20.0
69.03298	71.3
69.06969	481.1
71.04926	144.8
71.08577	1030.5
71.11703	35.3
71.19995	24.9
71.37242	70.0
71.49584	19.0
71.59291	16.1
72.08829	107.0
72.19151	44.3
73.06101	31.9
73.17577	18.0
74.09621	73.1
77.03922	50.0
81.06991	557.2
81.10104	10.1
81.28748	10.7
82.0696	43.6
83.04915	62.4
83.08549	792.9
83.33114	41.2
85.02864	209.0
85.10133	269.9
87.04296	584.5
87.07072	21.0
87.34058	37.2
93.07017	396.2
93.11025	13.0
94.07243	47.1
95.05	89.0
95.08447	980.9
95.11437	23.0
97.06383	212.3
97.10101	1814.2
97.17365	22.0
97.37254	17.0
97.39704	32.9
99.04345	527.6
99.0807	1217.3
99.13301	11.0
99.231	13.1
99.35235	49.3
99.48058	28.2
99.67383	67.9
100.11246	168.9
101.05912	360.8
103.07222	58.3
104.10741	483.4
104.14718	10.0
104.39923	20.0
105.06784	123.7
105.10107	22.2
105.28236	10.1
107.02728	39.2
107.08601	403.4
107.12905	8.2
108.08789	62.8
109.06569	149.2
109.10047	1634.3
109.14587	8.1
109.26797	20.6
111.04388	270.3
111.08041	348.4
111.11792	333.3
111.33894	15.3
111.57892	14.0
112.08126	46.8
113.0601	130.6
113.09284	123.3
114.37327	23.4
114.96281	170.0
115.03845	1128.3
115.07437	220.1
115.1114	77.2
116.03828	80.7
117.06764	138.9
117.09877	6.1
117.45832	6.0
119.08491	100.8
121.06468	289.8
121.10084	582.4
121.18855	18.0
121.81721	9.0
122.10314	238.5
122.14785	14.0
123.08018	313.3
123.11327	230.1
123.14281	13.0
125.06061	214.8
125.09415	311.3
125.12877	56.0
125.52189	21.0
125.55754	49.4
127.99618	34.6
129.05426	49.8
129.0885	94.1
131.08458	196.0
133.1002	438.9
135.0779	187.5
135.11685	225.5
136.11903	100.4
137.09711	106.1
137.13274	564.1
137.17679	18.0
138.1338	168.5
138.18065	11.2
138.18886	5.1
139.07349	63.4
139.11108	267.0
139.49406	7.0
141.06938	29.0
141.08932	83.6
143.571	19.0
145.10133	1895.8
145.47046	13.2
145.65779	21.2
147.06393	44.0
147.11713	845.3
147.16386	20.1
147.18529	10.0
149.05679	121.4
149.07796	110.6
149.13257	320.0
149.16641	5.1
149.37883	6.0
151.10971	55.0
151.14494	88.1
153.05301	31.1
153.08885	404.2
153.12363	81.5
153.17262	9.0
153.27164	16.3
155.10411	359.1
156.10468	28.6
157.0988	73.7
159.11699	21.0
161.09366	229.5
161.13377	666.1
161.72008	10.0
162.22017	15.1
163.10771	104.1
163.1488	751.2
165.12277	179.2
165.16313	168.5
167.13974	42.0
169.09898	164.9
169.12305	145.3
171.08081	287.3
171.10339	791.4
171.40865	25.0
172.10573	120.6
173.09605	33.3
173.13268	528.8
173.18457	19.1
173.30824	31.5
174.13985	148.1
175.14859	13.1
176.27487	9.2
177.10954	103.1
177.16162	425.0
177.21658	6.1
177.42049	27.1
178.00363	6.3
179.08054	58.3
179.13998	182.1
181.09988	301.7
181.12057	397.6
181.17361	14.1
183.11746	131.9
184.07379	1456.4
184.11478	127.3
184.15573	5.5
184.20726	61.2
184.23932	6.4
184.46025	23.5
185.13034	84.8
187.11334	99.0
187.14789	253.8
187.20505	6.8
189.12193	86.6
189.1644	748.9
191.10394	98.5
191.14366	35.2
191.18097	136.5
191.31982	8.4
192.17677	70.8
193.12296	86.4
193.15556	101.2
193.19545	104.6
195.11665	219.1
197.09343	81.3
197.13242	118.2
198.10297	31.1
199.10995	218.1
199.16945	7.1
199.24997	23.2
199.32852	29.1
199.99916	188.9
200.05255	6.6
201.1203	56.8
201.16281	192.5
203.13838	148.2
203.18022	27.5
203.58815	13.1
204.1454	44.0
205.11806	44.6
205.15704	237.1
205.1954	24.0
205.45375	32.4
207.04128	7.0
207.13644	231.3
207.17159	198.1
207.20976	110.7
207.49687	36.2
207.85898	21.6
208.29062	9.8
209.05557	229.5
209.08354	36.0
209.12988	225.6
209.15492	448.8
209.21123	7.1
209.27336	13.6
210.472	34.0
211.14783	202.0
211.89313	22.6
215.14209	249.1
215.17828	223.5
215.95703	67.2
217.11484	75.3
217.15868	168.3
217.19511	498.9
217.95982	113.5
218.12715	100.2
218.96625	153.2
219.13788	189.4
219.17703	131.4
220.05437	29.6
221.15125	263.6
221.18645	110.3
221.22466	75.4
221.43407	18.2
221.52188	48.2
223.1676	284.1
223.39436	16.2
223.63866	28.0
224.17442	28.1
225.16327	138.7
227.17712	349.9
227.75539	57.0
229.15569	236.9
229.19496	204.8
231.17897	94.3
231.20613	63.3
232.36201	44.8
233.1553	212.7
233.22333	88.3
233.25853	6.0
235.16559	127.6
235.21016	9.1
235.24475	178.0
236.1347	149.0
236.1925	7.0
236.38495	10.0
236.66841	41.6
237.1398	108.0
237.18562	267.5
237.84517	9.3
238.14651	14.7
239.12157	28.6
239.18726	53.6
239.41327	18.8
239.51233	19.0
240.16402	50.7
241.1559	44.4
241.19119	255.3
243.1756	72.3
243.20935	415.0
243.25569	10.6
245.1864	179.0
245.22403	236.1
245.86189	15.8
246.14511	32.6
246.22827	45.1
247.17055	379.9
247.20575	161.6
247.23981	342.0
249.18233	301.7
249.25525	130.3
251.15172	74.0
251.17992	150.4
251.2007	427.8
251.76384	18.8
251.99548	16.2
253.15939	38.1
253.20593	50.0
254.18454	58.2
255.17415	31.1
255.2076	87.1
257.15317	74.7
257.19043	184.0
257.22232	187.3
257.54611	12.0
258.4007	13.0
259.16873	122.6
259.20117	60.7
259.23584	92.9
260.54199	124.1
261.18237	180.5
261.21524	159.1
261.25479	67.5
262.94849	47.0
263.17438	93.1
263.2005	250.3
263.23895	175.0
263.96503	118.4
264.20673	65.4
265.21594	470.3
265.29483	5.3
266.21234	33.1
267.15717	119.8
267.20782	187.1
267.24039	18.0
267.64493	40.5
268.14328	77.5
269.22736	174.6
271.16586	37.2
271.24588	107.1
272.20905	18.2
273.14771	37.6
273.18347	241.0
273.25562	156.8
275.20572	40.4
275.23547	277.1
275.29462	27.5
275.36084	7.1
275.44501	83.9
275.67404	15.4
276.0119	11.6
276.17661	31.8
277.21609	851.4
277.29932	14.1
277.6929	31.0
278.22043	11.0
279.08417	64.8
279.16702	42.2
279.18875	80.2
279.23007	473.4
279.30038	33.0
279.52737	24.0
280.23145	25.8
281.2243	101.9
281.25784	6.1
282.18573	18.2
283.1669	99.0
283.20474	143.6
283.23758	183.1
285.08228	136.0
285.18542	143.1
285.21848	334.9
285.2543	145.3
286.10202	99.0
287.19031	48.9
287.23444	100.3
287.27798	22.1
288.74695	43.7
289.21179	105.3
289.24796	88.9
290.97366	7.0
291.17715	105.0
291.22845	453.0
291.38901	48.1
291.67496	30.9
291.69778	17.2
292.14563	140.5
293.16711	137.0
293.24414	379.0
294.2132	17.8
295.18802	77.2
295.23639	223.1
295.49896	19.9
296.1337	102.0
296.22916	82.0
297.18164	32.3
297.24893	76.0
300.26019	197.0
301.21347	139.6
301.25174	107.3
302.20679	257.9
302.26907	15.0
303.23187	94.9
303.30652	91.2
304.23718	44.1
304.30615	137.1
305.23956	93.0
307.20441	39.3
307.25217	135.3
307.6936	21.6
308.2478	91.0
308.26624	88.1
308.33301	7.0
309.65195	42.6
309.97803	251.4
310.05084	10.1
311.23511	48.7
311.27103	47.6
312.23724	26.6
312.86282	13.8
313.25458	129.6
313.28922	820.1
313.83493	31.0
314.27161	64.2
315.22781	145.6
315.29962	57.8
317.04065	18.9
317.21396	133.0
317.24667	435.9
317.59778	22.5
318.32639	15.2
319.18628	27.3
319.23477	204.7
319.25162	192.2
320.15646	32.3
320.89047	14.2
321.19623	25.0
321.27872	29.1
322.27814	196.5
323.23422	82.6
323.26721	36.0
323.52606	19.9
325.2099	36.0
325.24738	42.0
327.23199	44.2
328.46039	17.1
329.24045	51.8
329.28253	466.8
329.35117	7.1
330.26608	66.5
331.09445	163.7
331.20871	66.1
331.25836	286.4
331.29715	485.1
331.4101	11.2
331.453	18.4
332.26532	21.0
333.20514	76.7
333.2793	94.7
335.23117	121.9
335.25821	114.7
335.29214	155.3
335.56335	46.3
336.15128	62.8
336.17612	89.0
337.18793	57.5
337.25504	154.2
339.22934	175.8
339.26627	155.2
341.24982	122.3
341.28616	25.7
341.68179	32.9
342.01572	97.1
343.26038	391.7
343.29468	159.5
344.09958	78.6
344.70139	5.2
345.07703	30.0
345.27762	487.2
345.3476	23.0
347.22766	162.2
347.2937	489.6
347.36765	8.0
349.27582	15.5
349.31903	82.7
350.25296	148.8
351.2565	72.2
351.62625	39.1
353.2449	98.0
353.27805	85.1
354.25424	29.4
355.26328	224.9
355.83688	90.7
356.27109	13.2
357.23755	48.0
357.26862	171.5
359.25729	283.7
359.28583	180.4
359.75851	21.7
360.08173	5.0
360.21371	18.3
361.284	89.2
363.18027	172.3
363.2627	77.2
365.28152	234.0
365.30774	83.1
366.88382	33.0
367.11728	36.0
367.29883	1678.0
367.36008	121.7
367.85721	30.3
368.25082	25.0
368.30444	256.0
369.27844	1179.9
370.27234	62.0
370.3204	47.2
370.83737	42.1
371.2338	100.1
371.25436	64.0
371.29361	48.0
371.33716	94.6
371.39398	25.0
372.25363	24.7
372.90414	26.5
373.28809	107.5
373.34689	58.6
375.25327	26.6
375.28619	159.6
375.9989	17.0
376.17789	65.0
377.26962	97.9
377.32852	31.8
379.24374	133.7
379.27536	55.2
380.28625	13.1
381.27643	249.7
381.32333	40.8
382.27875	128.3
383.29321	434.9
384.78207	9.0
385.3085	3570.5
385.39694	44.2
385.53491	29.6
385.64957	16.6
385.77719	17.8
386.09842	47.6
386.19125	44.5
386.31198	510.5
386.41412	11.3
386.71881	29.2
387.02969	52.2
387.29202	208.6
387.35883	260.0
389.26367	349.6
389.34106	647.8
389.48273	39.1
389.8945	16.1
390.34601	120.8
391.28278	43.2
391.35373	82.9
393.29913	30.9
394.3074	86.6
394.75064	27.0
394.99258	80.2
395.0372	117.6
395.28183	556.8
395.82233	10.1
396.00391	29.0
396.28064	90.0
397.33157	111.1
397.72748	26.0
399.2825	48.2
399.32846	82.2
399.60199	9.0
400.29129	35.6
400.35312	40.0
401.3027	232.4
401.3801	6.6
402.20682	107.4
403.1441	80.4
403.28702	307.0
403.31339	334.0
403.3533	325.1
403.75137	17.3
403.77686	23.0
404.19046	139.0
404.33008	91.8
404.36026	158.3
404.53265	22.2
404.80472	18.0
405.30573	378.9
405.37061	675.6
405.44922	11.3
406.30161	121.2
406.36267	93.0
406.9343	113.0
407.29169	72.1
409.17798	28.6
409.28799	28.0
411.32117	76.4
411.97235	14.1
414.02942	34.5
414.22733	25.0
415.04544	34.9
415.32001	106.8
417.29614	100.7
417.37119	267.7
417.45416	26.1
417.53235	26.0
417.9592	73.0
418.20789	6.2
419.09018	45.1
419.3121	191.4
419.33881	129.2
419.3895	114.0
420.01038	131.0
420.40094	11.3
421.28564	39.3
421.31149	59.1
421.33984	113.8
422.17593	92.9
423.32285	131.1
423.35117	66.0
425.34592	117.4
427.21829	148.4
427.35364	75.9
427.41223	23.1
427.82132	40.1
428.36816	42.4
431.30539	99.3
431.81448	7.1
432.1759	45.7
436.05014	74.4
437.20175	34.9
437.34796	52.2
437.37756	123.0
437.60767	25.2
438.37213	43.0
441.3743	35.1
443.25906	138.2
443.31613	177.3
447.35532	125.1
448.35947	27.7
449.20865	231.1
449.2739	32.4
455.345	18.0
455.38901	385.6
455.46713	6.0
455.71085	37.0
456.39261	192.0
456.75143	67.9
457.37384	97.0
459.25266	124.7
459.3475	21.3
459.37714	229.4
460.25323	249.2
461.26736	172.0
463.25284	59.7
465.36969	3113.0
465.44409	45.2
465.47055	15.0
465.84421	23.8
466.36661	89.8
466.56659	13.2
466.90497	36.4
467.00989	34.5
472.78998	169.0
473.33078	17.2
473.39056	261.2
477.9805	54.1
478.33994	36.1
479.29419	17.0
480.13992	23.0
483.33008	35.3
483.38184	2175.3
483.58151	20.0
484.09494	19.0
484.24951	85.6
484.35587	118.1
484.38379	255.0
484.49469	56.6
486.17801	13.0
487.31155	445.8
487.39066	13.4
488.31265	40.3
495.21588	47.7
500.87976	94.0
501.30811	41.0
501.34021	20.6
501.39371	7333.8
501.50247	36.1
501.53516	11.4
501.77536	25.0
501.84763	20.7
501.91534	18.0
501.95496	59.4
502.0322	13.0
502.1153	67.2
502.23499	33.3
502.34659	139.0
502.39508	1240.5
502.5076	7.0
502.63235	40.1
502.67133	16.1
503.13138	15.2
503.3743	60.1
503.53714	42.0
504.06793	45.1
505.29535	94.3
506.3522	36.7
506.60858	40.0
517.2796	66.2
518.08502	12.1
518.27362	5.0
518.3905	19.7
519.09882	76.0
519.18066	114.2
519.20453	83.9
519.26666	111.3
519.39893	7820.8
519.52576	36.8
519.56622	24.0
519.59686	18.8
519.63757	19.4
519.70929	13.2
519.82727	25.5
519.86407	17.1
519.9151	12.2
519.96265	16.4
520.01251	60.5
520.09985	36.9
520.16089	27.0
520.22589	53.0
520.27594	42.1
520.33801	309.8
520.40448	522.0
520.49408	49.2
520.57355	11.2
520.59723	44.8
520.73712	21.4
520.77185	31.2
521.00989	14.2
521.06299	19.7
521.74835	17.2
522.25842	18.2
541.62573	25.0
543.1889	16.1
559.39215	25.6
661.43829	21.1
685.07837	33.0
724.00909	38.0
794.8324	75.3
853.72278	13.6
854.58807	32.5
905.27319	49.2
955.64911	39.1
1027.08142	11.1
1030.97485	67.0
1033.67871	32.3
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009INZ
PEPMASS=519.406387
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 84.0959; sirius atomic difference: 6C, 12H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009INZ
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009INZ
SCANS=2938
ADDUCT=[M+H]+
EXACTMASS=518.399087329102
FORMULA=N/A
SPLASH=splash10-0gb9-3789660000-cde11c2df7e76509c499
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
43.05521	32.1
46.06552	520.6
46.08687	17.0
46.14118	26.0
53.03843	207.0
53.06033	15.4
55.05491	202.1
55.07265	14.0
55.08159	8.3
57.07031	232.7
57.09888	11.1
60.05515	136.5
67.05473	30.3
69.0703	432.6
71.04807	203.7
71.08627	662.0
79.05432	47.2
81.06986	331.3
81.10741	17.7
82.07352	132.8
82.09474	5.0
83.04702	127.8
83.08601	722.0
83.39913	25.2
85.02757	225.4
85.06218	120.9
85.09921	120.9
86.06607	55.9
86.0966	242.6
86.9215	12.1
87.04406	202.0
87.05367	127.4
87.09948	113.8
87.12639	5.3
91.0535	132.7
91.08447	8.0
94.07285	9.6
94.6636	15.0
95.08591	981.5
95.1311	11.0
95.17522	18.6
95.32793	16.2
96.08804	139.0
97.06182	240.0
97.10117	792.8
99.04346	457.8
99.08185	300.0
99.25177	16.1
101.02105	169.5
101.05831	94.1
104.10612	864.1
104.28945	62.1
105.0686	258.2
105.79332	29.9
107.08306	230.8
109.101	88.6
110.06726	47.1
110.09979	51.2
111.00732	129.4
111.07983	143.3
111.11819	339.1
111.15686	15.1
113.06048	32.1
115.0386	436.2
117.05283	155.6
119.08488	119.0
121.09846	201.6
121.1426	11.0
123.0787	149.0
123.11205	141.4
125.09647	805.2
125.1405	14.0
125.32722	11.1
126.13506	22.4
129.06967	371.8
129.12013	6.0
131.08342	118.6
133.06593	60.0
133.10069	315.9
133.12892	32.7
133.62003	13.0
134.10751	174.6
135.11633	510.0
136.11821	50.2
137.04491	210.6
137.0932	146.9
137.13152	255.8
137.4621	34.6
139.07013	76.2
139.11235	179.2
139.15204	6.2
141.09024	94.1
144.06897	260.1
144.116	16.8
145.10152	848.1
147.07558	31.1
147.11922	333.8
147.59244	6.2
149.1311	755.9
149.50208	19.3
151.06677	6.2
151.11188	336.9
153.09082	35.7
153.12956	22.1
153.2673	22.4
155.03487	83.9
155.06975	192.7
155.10812	86.9
157.59436	37.5
159.07347	36.9
159.11797	234.1
160.11427	34.7
161.09747	25.4
161.13226	346.2
163.11296	171.9
163.14725	515.8
165.16104	25.0
167.10423	209.7
167.17456	10.1
167.98102	28.3
169.11951	13.7
171.10258	429.6
172.10442	120.6
173.011	87.0
173.05931	27.7
173.09758	54.0
173.13155	84.6
175.07477	103.2
175.14883	895.1
175.19942	31.2
177.08531	42.9
177.16469	129.8
179.14352	231.1
179.17389	63.4
179.22684	10.0
181.12025	301.6
183.12123	24.1
184.0726	879.4
184.42047	21.7
184.84996	14.9
185.0146	97.8
185.12683	11.4
185.26404	30.9
186.85461	41.0
187.00783	37.3
187.14316	30.2
187.52008	30.0
188.14973	93.6
189.12561	472.9
189.15625	78.0
191.14368	366.1
191.1777	116.2
191.98416	127.2
193.10849	150.2
193.16171	12.2
193.19086	79.2
195.13438	146.8
195.16316	18.2
199.14502	68.2
199.41557	39.4
201.12865	15.4
201.16713	57.3
203.14116	445.5
203.17683	199.1
204.17934	95.0
204.20964	10.1
205.12386	114.4
205.15721	367.6
205.18991	94.6
205.22571	5.4
207.12207	103.0
207.17322	40.5
207.18831	33.8
207.50935	17.1
209.15262	257.6
209.20853	5.0
210.15604	96.1
211.14798	257.6
213.13016	307.0
213.15857	300.9
215.13896	181.8
215.17612	105.0
217.16098	204.4
217.19627	495.1
217.25206	16.3
218.26276	23.0
219.13838	164.9
219.1705	40.0
219.20934	78.1
221.18932	208.9
221.22256	87.8
223.16792	589.9
223.22385	12.8
224.17433	104.1
227.17383	75.0
227.45638	12.2
228.17651	44.9
229.15071	87.1
229.19684	273.1
231.13165	122.2
231.17212	240.9
231.21054	84.3
231.69997	16.5
231.93565	24.5
232.18011	55.1
232.21678	132.2
233.15277	212.8
233.18047	56.9
233.22655	129.0
234.88644	38.1
235.17072	252.1
235.20537	324.1
236.13202	138.1
236.20445	84.8
237.14478	1035.5
237.1783	238.5
238.15015	1420.8
238.22202	7.2
238.36287	57.3
239.02815	16.1
239.15736	914.5
239.22713	20.0
240.15753	129.6
241.19495	83.2
243.17027	262.0
243.20222	113.1
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244.21248	169.0
245.10986	12.2
245.15744	52.4
245.18956	440.5
245.22543	194.1
245.53981	52.4
246.52711	13.2
246.64857	105.0
247.16734	83.8
247.20036	225.8
247.23524	36.4
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249.11423	76.6
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249.21606	125.6
249.26479	49.1
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251.19553	42.0
251.43204	33.8
251.61742	17.2
253.19641	38.1
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255.17102	100.2
255.21292	78.0
257.14639	108.0
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257.22806	94.0
258.19901	119.4
259.16907	122.9
259.19803	42.0
259.24643	124.2
261.18243	370.7
261.21906	176.1
261.24844	47.0
263.19675	283.0
263.23248	179.0
263.2662	208.0
264.1637	38.9
264.20258	91.8
264.26541	122.3
264.29822	17.0
265.0726	150.5
265.2149	393.1
266.09314	53.5
267.13129	109.7
267.19019	109.2
268.14505	76.0
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269.22501	187.2
271.16403	129.0
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271.23764	125.7
272.31805	12.0
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273.21613	71.7
273.49463	6.0
275.20569	80.9
275.24179	48.5
277.17422	95.0
277.21414	96.7
278.09225	52.3
278.92892	126.1
278.96353	22.0
279.09744	246.9
279.22998	417.9
279.42816	30.1
279.84619	63.2
280.23999	84.9
281.04837	103.9
281.46646	13.0
282.04535	77.5
283.20801	371.7
283.28384	9.2
285.18463	82.3
285.21719	6.3
285.61374	15.1
286.19287	7.1
287.19766	132.5
287.23245	122.2
287.26978	12.6
288.17941	10.2
288.20551	7.6
289.05304	71.4
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291.18948	126.0
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293.24338	193.7
293.30954	11.0
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295.21274	191.7
298.09949	38.0
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300.7717	76.5
301.17551	95.4
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302.18423	26.1
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303.23007	490.0
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304.22537	29.4
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305.31766	9.1
306.21231	97.2
307.11258	73.2
307.26041	247.2
307.33838	5.0
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310.20578	65.9
310.25031	94.6
311.22723	314.9
311.30777	10.0
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314.28754	122.1
315.23691	172.4
315.25858	171.0
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318.20731	81.9
319.11771	38.5
319.2359	27.2
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320.20078	20.2
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322.27542	54.4
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325.2522	172.8
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326.01932	10.0
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327.2265	38.3
327.26584	48.9
328.22702	44.7
329.20139	79.1
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329.28448	208.7
329.3494	6.0
331.15933	40.9
331.25616	334.2
331.29517	178.0
332.26669	139.3
332.29764	80.1
333.25232	77.7
333.2807	215.4
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335.14664	23.7
335.18381	16.8
335.22629	73.5
335.28632	77.1
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343.30252	60.2
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351.76331	15.8
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353.2803	159.6
355.26233	118.6
355.31189	6.3
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358.27597	67.4
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359.78473	27.0
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361.3143	115.8
361.85233	18.2
363.26398	176.7
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365.28134	106.0
365.31339	62.1
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367.97046	22.0
368.2576	52.7
368.29849	126.2
368.43103	13.0
369.27936	1968.1
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370.60016	24.9
371.24979	161.6
371.29822	304.4
371.84976	27.6
372.29623	175.3
372.38538	5.2
373.30789	177.2
373.34338	205.9
373.3999	15.6
373.7334	125.6
373.81723	5.1
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375.24396	34.2
375.32086	168.7
376.24982	46.0
376.32394	115.4
376.75262	6.1
377.19211	63.6
377.26376	97.6
377.33569	124.1
379.17807	182.4
379.24274	9.0
381.28027	247.5
381.31329	144.2
383.2916	205.4
384.29779	23.0
384.32562	77.1
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385.31201	654.7
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386.49606	8.0
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387.32233	219.8
387.79614	25.1
388.3157	17.1
389.25861	95.5
389.2966	43.0
389.34064	1019.4
389.4198	69.4
390.34515	48.5
391.20715	21.0
391.2713	92.4
391.34491	12.5
393.26538	79.0
393.31116	100.8
393.72864	57.9
394.76733	66.1
395.284	563.8
396.64795	110.5
399.2818	188.0
401.30627	245.2
401.3407	92.5
401.38245	53.3
403.28381	133.2
403.31897	105.7
403.35449	446.1
404.35114	88.1
405.08804	9.0
405.29706	1192.8
405.37524	376.9
406.10425	56.1
406.14206	10.2
406.17227	57.1
406.29889	55.7
406.3801	89.2
407.27133	71.0
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409.30405	108.0
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415.36069	30.0
415.8782	22.1
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417.37671	51.3
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419.3887	238.6
419.48141	8.0
420.31531	47.1
420.37753	33.4
421.24268	33.6
421.32892	81.3
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430.36063	51.8
435.32629	31.8
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437.49118	27.3
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441.37125	416.7
442.63522	221.6
447.23117	110.8
447.3609	169.2
448.3667	25.1
448.39722	61.8
455.06363	86.1
455.28589	10.5
455.38367	1081.1
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456.33148	13.7
456.38547	217.0
456.50299	6.0
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460.28745	67.4
460.38364	74.9
460.41333	18.5
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466.1311	57.2
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468.76752	61.6
471.33463	48.7
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474.3938	110.4
475.39929	122.4
478.22928	42.7
478.31525	112.3
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479.65344	18.2
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483.33307	132.1
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506.18475	30.1
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519.29779	167.2
519.34589	230.0
519.40039	5805.3
519.55951	33.1
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519.75635	34.0
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519.93872	13.0
520.09912	65.1
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520.1925	32.0
520.33777	321.4
520.40479	607.6
520.52539	54.3
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520.67639	50.0
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562.04767	25.0
657.89221	39.0
681.23334	37.0
755.28406	18.6
771.60785	77.1
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836.17017	48.9
853.57294	54.1
853.6145	7.1
938.92151	201.2
939.02527	13.3
978.64545	6.6
998.03412	27.0
1131.86902	24.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IO0
PEPMASS=519.406414
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 84.0959; sirius atomic difference: 1C, 8H, 1B, 5N, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IO0
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IO0
SCANS=2939
ADDUCT=[M+H]+
EXACTMASS=518.39911432
FORMULA=N/A
SPLASH=splash10-0fsi-0255960000-c7b53cb5f1783005cb2c
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
117.06815	24.0
117.199	28.0
125.01952	32.0
137.09325	32.0
149.01736	23.0
178.16718	30.0
183.11903	42.0
189.00476	34.0
191.00235	33.0
192.84679	26.0
201.12683	26.0
215.14461	27.0
215.18597	35.0
219.0712	31.0
242.13318	24.0
243.05293	26.0
243.2164	27.0
245.22635	32.0
256.9747	32.0
259.20667	27.0
269.15088	27.0
273.26251	25.0
277.22284	37.0
279.22891	29.0
287.17004	29.0
288.20404	36.0
293.24387	24.0
295.159	41.0
296.59479	37.0
297.25702	26.0
317.20947	26.0
325.215	35.0
329.27972	22.0
332.25311	42.0
333.25385	27.0
337.23923	39.0
343.2204	23.0
347.29477	39.0
356.26505	27.0
361.22528	20.0
369.27036	22.0
369.32513	28.0
372.17026	37.0
372.96039	27.0
373.17279	27.0
374.26871	23.0
384.08005	32.0
391.28964	21.0
405.30249	29.0
408.3309	28.0
434.31561	42.0
437.33472	30.0
444.22961	35.0
446.31039	20.0
446.53418	41.0
448.15576	32.0
463.32492	28.0
464.35373	22.0
465.36526	32.0
465.39331	40.0
466.36844	22.0
467.40601	20.0
479.27219	24.0
481.21576	30.0
482.21005	20.0
483.32251	25.0
483.3905	118.0
485.32458	33.0
485.36176	65.0
485.40189	37.0
486.26404	26.0
487.3783	21.0
487.40662	29.0
495.28696	22.0
499.39386	42.0
500.05664	24.0
501.15271	24.0
501.39346	138.0
502.36362	19.0
502.40369	50.0
505.3793	27.0
516.36475	39.0
517.04901	21.0
517.30725	34.0
517.3584	85.0
518.22028	22.0
519.32245	34.0
519.34857	50.0
520.38568	58.0
521.37103	37.0
521.41864	27.0
523.43018	19.0
668.42157	36.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IO1
PEPMASS=519.407898
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 84.0974; sirius atomic difference: 6C, 12H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IO1
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IO1
SCANS=2940
ADDUCT=[M+H]+
EXACTMASS=518.400597949219
FORMULA=N/A
SPLASH=splash10-014i-0000090000-4b1e0fcccab1fd0647bb
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Orbitrap Fusion Lumos
IONIZATION=ESI
CHROMATOGRAPHY=LC
57.71063	10246.5
74.18131	12263.7
86.61005	10528.5
90.3828	9386.8
99.11646	9080.3
241.18149	15539.7
315.26901	11055.1
329.28488	16483.8
347.2952	12650.5
457.40695	32892.8
475.42017	21972.7
501.39664	169034.9
519.40704	486284.5
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IO2
PEPMASS=519.408814
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 84.0983) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IO2
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IO2
SCANS=2941
ADDUCT=[M+H]+
EXACTMASS=518.40151385
FORMULA=N/A
SPLASH=splash10-0udi-0459780000-a4f47abebaf63a9ab513
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
95.08682	40.0
109.09945	28.0
113.05658	35.0
125.06771	30.0
149.13429	27.0
161.12532	58.0
167.11174	43.0
171.12009	25.0
175.14604	37.0
179.10672	30.0
185.12639	33.0
187.11142	18.0
189.16278	25.0
193.19548	35.0
195.13498	34.0
197.13394	35.0
204.80083	52.0
205.15375	24.0
207.17679	30.0
221.15417	21.0
229.19119	22.0
239.17624	36.0
243.17438	27.0
243.20482	39.0
244.15842	37.0
251.15703	24.0
251.18941	20.0
253.18352	34.0
257.22916	34.0
263.13272	32.0
263.20728	48.0
264.24106	33.0
269.18671	26.0
279.2301	53.0
283.12506	36.0
287.19318	19.0
305.23993	28.0
308.15744	21.0
313.11127	21.0
313.29175	35.0
319.26599	41.0
329.28699	18.0
331.2659	18.0
339.23929	25.0
341.25391	26.0
347.10455	33.0
347.17093	19.0
347.29367	49.0
348.29276	20.0
352.28702	26.0
353.2865	27.0
357.2319	22.0
359.16718	21.0
359.29291	58.0
360.22662	45.0
360.30215	28.0
365.30295	23.0
367.38571	19.0
370.30994	20.0
371.29749	90.0
372.30612	24.0
373.27332	35.0
374.67813	37.0
375.28967	28.0
375.32755	33.0
378.30875	28.0
380.28229	17.0
388.31384	34.0
390.2316	26.0
391.28696	24.0
393.26379	27.0
403.30197	31.0
405.2955	39.0
406.31454	37.0
415.31601	24.0
419.32443	23.0
425.34961	25.0
430.34656	27.0
433.03119	42.0
437.7915	26.0
440.35413	31.0
445.2272	24.0
445.32547	20.0
449.09036	32.0
451.3049	28.0
462.3299	23.0
465.37918	31.0
465.40421	30.0
466.39502	30.0
469.37131	49.0
475.37411	24.0
481.26779	18.0
483.26395	23.0
483.37296	79.0
484.36154	39.0
484.39661	50.0
485.3902	57.0
497.32101	19.0
501.38675	138.0
502.39481	25.0
503.29544	21.0
503.39648	75.0
504.39713	42.0
505.42307	33.0
506.18704	21.0
506.42392	39.0
516.31274	26.0
516.36377	34.0
517.01746	16.0
517.35724	33.0
518.35114	24.0
519.32751	36.0
519.36877	84.0
520.27063	27.0
520.32587	22.0
520.35919	17.0
521.24689	37.0
521.30298	35.0
521.41132	21.0
522.36395	16.0
523.24756	20.0
523.33002	35.0
523.35962	38.0
523.39386	31.0
541.49298	42.0
785.99292	41.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IO3
PEPMASS=519.414795
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 84.1043; buddy atomic difference: 5C, 12H, 2N, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IO3
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IO3
SCANS=2942
ADDUCT=[M+H]+
EXACTMASS=518.407494921875
FORMULA=N/A
SPLASH=splash10-0gb9-0123790000-05eab8aa3ad7765f3709
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap Velos
IONIZATION=ESI
CHROMATOGRAPHY=LC
108.0513	6.3
118.93269	6.8
121.23489	9.2
123.12669	12.7
125.07225	7.7
131.10645	3.8
132.87816	2.7
133.92912	5.6
135.01865	4.0
137.04221	6.0
151.05426	39.8
152.96585	3.5
161.95898	7.3
165.09164	21.6
166.19553	26.7
167.24271	16.9
169.21257	8.3
170.11926	7.1
171.121	12.0
173.06589	17.7
177.07533	10.9
178.02301	6.7
178.99741	34.2
180.19682	3.9
181.20276	15.9
182.12698	4.8
183.1608	20.2
185.35663	12.5
187.20041	5.7
189.11671	8.8
190.45801	3.4
191.10361	5.6
192.14441	2.5
193.11389	19.2
194.41232	14.6
195.1554	27.9
196.19421	3.1
197.08087	42.2
203.21172	10.5
205.46759	11.5
206.15988	4.6
207.12369	25.4
209.25375	10.9
211.36121	9.7
213.08582	5.9
214.20859	7.3
217.07587	13.0
218.20889	9.3
219.14386	14.5
220.25159	3.0
221.08817	70.6
225.45474	14.3
227.103	11.0
231.26926	27.1
232.38043	2.2
233.2085	10.0
235.19745	49.9
237.06729	15.8
239.53909	14.5
241.15714	42.4
241.93671	4.7
244.34998	7.3
245.24954	18.8
247.11679	6.3
248.10388	6.7
249.12711	13.5
251.12454	6.8
251.84225	9.4
253.20789	33.3
255.19028	48.7
259.17584	19.2
261.21945	25.7
262.27234	10.8
262.99658	9.5
265.19348	19.4
266.13394	8.0
267.1109	26.2
269.09485	49.2
270.27789	4.0
273.45514	14.9
274.33981	5.9
275.28528	15.9
277.20645	27.0
278.02698	12.0
278.92795	5.3
280.39731	2.8
281.20575	25.4
281.96921	23.7
283.26315	27.6
284.11429	10.1
285.24515	15.6
289.12265	8.2
291.35861	24.1
293.1366	17.0
295.21664	46.2
296.32922	7.2
297.26184	12.1
301.13672	15.8
303.44839	13.1
304.09412	4.3
307.13455	21.4
308.87939	32.0
310.18768	4.2
311.28638	37.8
312.3595	3.0
313.25409	9.3
315.20245	43.3
317.43329	10.4
320.2605	5.8
322.19904	5.6
323.12476	13.3
324.51276	9.0
325.18372	44.1
326.31161	4.6
327.35284	17.7
329.28677	28.4
330.10547	4.6
331.19781	27.9
332.11383	10.1
333.23953	28.8
334.28421	4.3
335.32187	27.3
336.45776	13.2
337.28735	55.2
341.30252	8.5
347.28799	65.0
349.2851	46.5
351.24316	23.2
353.31787	47.1
355.34341	7.3
357.95261	14.3
359.32605	19.3
360.39139	33.1
361.31445	67.5
363.5098	21.5
365.42331	25.0
366.37317	40.2
367.31189	11.7
369.09949	46.9
371.34427	19.8
372.39343	3.4
373.34161	12.8
374.48932	14.9
375.34201	47.4
376.23007	11.1
377.48865	42.1
378.80252	11.1
379.61099	3.9
380.4425	6.7
381.39807	21.3
382.39258	9.2
384.00494	17.5
385.02368	18.6
385.74411	6.1
387.22476	54.6
388.25757	4.3
389.39404	39.1
391.38333	28.2
393.2706	14.1
395.29645	22.2
399.43283	32.2
401.42545	51.7
402.19189	11.1
403.37839	58.8
404.43976	13.5
405.70621	3.8
406.42761	43.8
407.44937	31.8
409.38599	28.7
411.36108	7.3
413.34479	37.1
414.26074	31.1
415.32944	11.0
416.35507	18.2
417.43488	26.2
418.33282	28.2
419.47098	17.7
420.48166	37.0
421.16437	10.0
423.46588	30.5
424.44855	4.5
425.52121	12.1
427.46179	36.4
429.27258	17.3
431.42593	134.6
433.29309	83.9
434.0455	70.7
435.29227	165.5
436.29984	17.0
437.31656	142.5
438.1322	27.9
441.27414	2.6
442.74329	12.9
443.43262	37.5
445.18497	129.4
447.55881	4.9
448.28345	14.4
449.30872	19.2
452.17743	9.2
453.6991	16.1
455.53564	32.9
457.40869	103.9
458.35397	24.9
459.314	307.8
460.41226	110.6
461.36169	312.8
462.19269	50.9
463.48898	20.1
464.47934	10.9
465.42798	16.2
467.67572	15.5
469.59781	14.7
470.70462	3.4
472.68091	16.0
473.56897	60.9
474.62195	49.8
475.48483	128.4
476.52496	31.8
477.30804	46.4
478.25964	34.1
479.09036	3.7
480.4313	7.9
481.29477	7.0
483.56213	80.4
484.5174	32.6
485.4964	8.4
487.18118	12.8
489.08295	45.2
490.27905	12.4
491.85388	35.4
497.03934	11.9
497.65796	7.2
498.57834	5.2
499.26569	12.3
501.52802	1264.1
502.44052	264.3
503.34726	33.5
504.23553	12.5
510.94601	24.7
512.01196	4.9
518.58038	316.3
519.49866	1407.0
520.50476	408.2
521.11694	7.5
537.21545	9.2
538.27374	8.6
553.03064	37.2
608.375	11.8
617.22272	22.9
630.61249	16.1
716.84174	20.2
862.94916	10.5
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IO4
PEPMASS=519.416992
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 84.1065) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IO4
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IO4
SCANS=2943
ADDUCT=[M+H]+
EXACTMASS=518.4096921875
FORMULA=N/A
SPLASH=splash10-0w29-0112970000-b12e191ebcbf4ca5a5ca
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap Velos
IONIZATION=ESI
CHROMATOGRAPHY=LC
97.12738	5.0
107.08682	14.3
109.07931	16.8
115.02832	3.9
136.95842	10.1
139.44772	7.5
141.05997	9.6
151.08707	6.7
163.08765	24.8
165.10321	8.6
181.13968	3.4
192.20647	13.6
193.10211	2.8
209.11263	9.2
235.21643	8.3
239.43893	21.4
253.27701	7.4
255.04922	7.8
259.1778	8.4
261.23639	8.4
265.46198	10.5
266.12042	10.2
273.22437	5.9
277.26901	6.3
281.2348	12.9
282.22644	7.1
283.20816	17.1
285.3215	13.4
297.8078	8.2
298.43658	4.2
311.26483	8.7
312.27402	4.3
314.01526	11.2
315.81393	8.3
319.38513	9.5
325.20181	6.3
328.33237	6.6
329.28796	17.7
331.33865	12.3
333.27237	11.0
335.3035	4.3
337.32913	15.8
339.23447	6.9
344.17471	5.5
347.29742	14.5
349.38687	14.9
358.28607	8.0
363.36771	34.0
365.38898	6.1
374.49139	8.3
379.23257	15.8
381.50156	10.7
387.51001	17.2
389.32785	11.1
392.24115	10.8
393.28619	5.9
397.57617	7.4
398.47998	5.7
399.45099	4.5
405.47775	6.7
407.323	9.4
408.20969	12.7
415.10254	10.6
417.72159	3.0
418.50946	21.1
419.39423	44.8
426.28424	9.1
431.56158	3.7
432.32117	6.2
434.23135	10.6
435.54855	14.6
441.48761	5.6
443.35739	13.5
444.13318	5.0
450.37189	18.4
459.64389	11.2
460.31244	3.8
461.62119	47.8
463.37894	495.3
464.41443	5.8
468.66287	9.9
473.66046	69.1
474.52545	42.3
475.40994	27.7
476.53165	4.1
477.5296	16.9
483.66376	49.8
484.4707	4.8
487.4397	14.3
488.58719	12.0
490.49585	19.8
491.67285	15.4
494.43759	19.2
498.35822	10.9
500.39401	26.4
501.52164	545.3
502.48343	45.3
503.39319	11.5
504.24326	8.5
510.95169	8.6
518.62006	33.5
519.58105	195.5
520.68475	24.4
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IO5
PEPMASS=519.439697
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 84.1292; sirius atomic difference: 7C, 16H, -1O; buddy atomic difference: 7C, 16H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IO5
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IO5
SCANS=2944
ADDUCT=[M+H]+
EXACTMASS=518.432397265625
FORMULA=N/A
SPLASH=splash10-1009-0897310000-0a4b12690894f9d0c22e
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
91.69056	377.5
93.06959	851.2
95.08528	5799.0
97.10093	6610.9
107.08547	2077.2
109.0646	543.0
109.10108	5355.7
111.04393	3850.8
111.11672	4935.8
113.24432	379.6
119.08529	1834.3
121.10108	3324.8
123.04389	1321.8
123.08086	858.7
123.11686	4802.7
125.05951	1779.2
125.09488	654.2
125.13264	1829.3
133.10103	2591.3
135.08076	1602.1
135.11702	4717.6
137.05962	2185.4
137.09628	1493.2
137.13263	3010.2
139.0753	3046.8
143.57509	529.4
145.10146	721.4
147.07991	588.6
147.11696	2494.5
149.09583	2403.1
149.13245	3594.4
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501.42792	1942.9
502.42719	534.7
518.45239	749.2
519.44055	20566.9
519.51093	636.4
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IO6
PEPMASS=520.33884
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 85.0283; sirius atomic difference: 2C, 3H, 3N, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IO6
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IO6
SCANS=2945
ADDUCT=[M+H]+
EXACTMASS=519.33154024
FORMULA=N/A
SPLASH=splash10-001i-0965460000-3b7a93619f7d43d8db0d
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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BEGIN IONS
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
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INCHI=N/A
INCHIAUX=N/A
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IOA
PEPMASS=520.433912
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
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ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 85.1234; buddy atomic difference: 6C, 15H, 1N, -1O); potential ISF/adduct/isotope [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
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SPECTRUMID=GNPS2LIB00000009IOA
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IOA
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MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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1950.84546	20.0
1968.90686	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IOB
PEPMASS=520.435201
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 85.1247; buddy atomic difference: 6C, 15H, 1N, -1O); potential ISF/adduct/isotope [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IOB
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IOB
SCANS=2950
ADDUCT=[M+H]+
EXACTMASS=519.42790098
FORMULA=N/A
SPLASH=splash10-004l-0761920000-318be907b26b74cd1419
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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1993.31274	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IOC
PEPMASS=521.170471
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 85.86; sirius atomic difference: -1C, -12H, 2Cl, 4N, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IOC
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IOC
SCANS=2951
ADDUCT=[M+H]+
EXACTMASS=520.163171191406
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MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap Velos
IONIZATION=ESI
CHROMATOGRAPHY=LC
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495.27597	6.4
503.31226	332.5
504.06241	9.9
521.22546	740.5
522.19855	21.3
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IOD
PEPMASS=521.216187
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 85.9057) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IOD
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IOD
SCANS=2952
ADDUCT=[M+H]+
EXACTMASS=520.208886523438
FORMULA=N/A
SPLASH=splash10-0udi-0143490000-509c9bfe673b0cb62b8c
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap Velos
IONIZATION=ESI
CHROMATOGRAPHY=LC
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349.17834	20.3
351.25565	6.7
357.3634	6.4
359.66113	9.1
361.01135	19.0
363.28848	28.8
365.28937	34.9
367.31308	11.2
371.38654	46.6
374.32816	7.5
377.46466	14.3
391.65317	259.9
392.76416	26.7
395.09286	4.6
399.19217	9.7
400.11594	15.7
401.31528	84.7
404.45599	61.9
411.24603	19.4
413.87921	54.4
414.60651	34.2
418.30692	13.1
419.23532	85.9
421.66693	11.6
423.6622	99.9
424.88016	11.9
427.32333	28.7
433.36093	20.5
434.79263	4.8
439.29666	26.0
441.2099	13.0
445.52145	26.2
449.25757	17.8
450.92215	8.4
455.2424	9.8
459.74118	42.4
461.22046	106.7
462.35397	5.7
463.35257	34.6
465.31268	14.6
466.36966	14.9
467.52701	54.3
474.439	18.1
475.48782	22.7
476.35641	5.4
477.32428	16.7
479.32635	8.1
485.3092	278.7
489.4357	31.8
500.71002	20.8
502.49786	1011.6
503.45209	967.3
504.38013	189.2
512.2879	96.4
520.25989	351.3
521.14166	233.6
522.26715	7.4
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IOE
PEPMASS=521.21637
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 85.9059) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IOE
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IOE
SCANS=2953
ADDUCT=[M+H]+
EXACTMASS=520.209069628906
FORMULA=N/A
SPLASH=splash10-0079-0974040000-3dd238ee6487e8dc784f
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap Velos
IONIZATION=ESI
CHROMATOGRAPHY=LC
114.35302	633.5
123.27888	572.9
125.5974	613.5
139.11156	3687.2
189.16388	2639.8
207.17451	1891.0
256.44058	647.8
273.61902	744.3
274.75266	673.2
279.23026	1835.5
287.38712	646.9
329.28357	875.5
347.29245	1315.5
356.72665	828.0
398.29633	758.3
521.21008	872.7
521.31866	812.0
521.42456	2542.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IOF
PEPMASS=521.217529
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 85.907) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IOF
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IOF
SCANS=2954
ADDUCT=[M+H]+
EXACTMASS=520.210229296875
FORMULA=N/A
SPLASH=splash10-0w29-1680090000-fb75c21da9b1da877d45
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap Velos
IONIZATION=ESI
CHROMATOGRAPHY=LC
93.06977	269.5
95.08539	595.1
96.95419	131.7
97.06477	153.5
97.10103	553.0
107.08479	414.5
109.10099	517.0
109.66611	140.6
111.11716	254.8
119.32458	112.9
121.10129	605.0
123.1171	558.5
125.09536	161.5
128.95314	223.8
131.39558	110.5
133.10153	274.4
134.65842	124.7
135.11679	388.8
139.11189	2314.4
144.63545	124.4
147.11772	193.4
148.62502	125.4
151.1116	177.1
161.13229	148.3
163.14763	248.5
165.16333	178.9
172.08575	125.9
189.16405	1003.0
205.15875	131.0
207.17473	1079.9
219.17508	324.6
238.6931	135.4
238.85725	112.4
244.33839	116.0
252.26797	425.4
256.26364	201.4
264.26862	3779.7
265.27213	886.1
279.23175	970.1
280.26382	2023.6
281.26572	450.6
282.28018	554.8
292.6915	126.6
329.28436	210.1
347.29483	923.5
451.97339	127.7
467.39096	235.1
471.33505	134.8
485.40005	221.3
494.5383	118.5
500.07013	137.4
502.40521	139.8
502.49799	4542.2
503.40771	195.2
503.50214	2128.4
520.33978	364.6
520.50964	1416.6
521.31482	738.3
521.42255	1904.0
521.51141	472.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IOG
PEPMASS=521.218201
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 85.9077; sirius atomic difference: -1C, -10H, 2N, 5O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IOG
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IOG
SCANS=2955
ADDUCT=[M+H]+
EXACTMASS=520.210900683594
FORMULA=N/A
SPLASH=splash10-0udi-0023690000-f08de26eb970d2fb99d6
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap Velos
IONIZATION=ESI
CHROMATOGRAPHY=LC
134.86961	3.9
137.04422	2.4
138.97949	8.6
154.00578	12.8
157.9346	9.6
158.94795	4.9
160.01083	10.3
167.13863	5.3
173.0788	12.6
176.97171	6.0
179.52319	2.8
185.99658	11.8
194.20416	3.8
197.08478	3.0
211.26392	12.6
216.32138	14.1
220.14026	10.4
221.29977	22.5
225.04486	14.9
227.09415	8.7
236.16425	13.1
239.10959	4.3
247.00677	3.9
249.28812	3.5
254.39606	14.5
255.12445	4.2
256.35031	5.1
257.2753	5.2
264.22272	91.1
265.26379	85.3
271.15634	13.1
279.35947	24.9
280.35611	92.0
281.43573	6.8
282.33182	20.5
283.47702	5.6
291.31915	9.1
294.27057	9.6
297.31195	4.7
299.2251	11.6
301.09717	8.5
307.38361	12.8
309.16006	13.5
310.23978	24.5
311.17358	16.3
315.1889	21.6
317.2688	18.1
319.36246	13.6
323.1113	5.3
325.49298	5.2
326.96811	4.2
328.29623	22.9
329.27866	12.5
333.17053	15.6
334.46695	7.1
339.95819	6.2
341.33267	21.3
345.44104	29.2
347.29242	108.5
352.36749	15.1
353.25275	12.1
355.25705	5.6
357.35913	23.2
359.17358	2.9
362.40158	21.5
365.06097	5.6
372.18796	3.2
373.3913	5.9
377.15442	7.1
387.43127	11.8
389.15585	8.3
390.05222	5.8
391.41977	10.3
393.32672	7.5
395.24973	26.3
397.78864	8.1
399.22607	6.7
400.28964	4.2
401.37781	8.0
404.24606	9.8
407.19778	12.0
408.42386	6.0
409.16098	2.4
416.09576	10.5
417.19946	19.0
421.09958	14.8
423.2305	36.6
426.40527	7.5
431.32568	13.3
433.27966	48.4
434.2489	13.0
436.12662	32.1
437.72876	4.0
439.15851	9.7
445.41672	18.3
448.27313	34.3
450.93686	28.2
451.72015	7.6
457.43701	4.9
458.4913	17.8
461.10086	165.9
462.28915	32.1
463.17642	174.6
465.46783	10.8
471.51071	10.5
473.14676	3.0
474.27182	5.9
475.31641	11.6
477.22382	55.8
478.733	44.2
479.34225	6.4
483.27911	5.2
485.1113	107.8
486.31223	11.8
489.6669	43.0
490.32541	9.8
491.53741	41.4
492.94843	5.2
502.48877	596.5
503.46356	605.7
504.3696	212.8
506.33322	7.7
508.18253	10.4
511.60397	18.7
512.7442	22.4
520.42609	70.8
521.38593	47.4
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IOH
PEPMASS=521.286194
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 85.9757) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IOH
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IOH
SCANS=2956
ADDUCT=[M+H]+
EXACTMASS=520.278893847656
FORMULA=N/A
SPLASH=splash10-0nmi-0034791210-796538d355d94a304bcd
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
137.2184	7.1
147.16437	73.6
149.99757	8.8
152.17241	32.3
153.13713	16.3
154.44559	57.8
155.08476	72.5
156.19475	24.8
157.19194	94.8
158.06685	408.5
159.12	25.0
160.1011	16.4
163.1465	20.4
164.29933	4.4
165.16206	2.8
166.06068	396.2
167.20709	37.4
168.16962	16.6
169.14691	58.4
170.14606	39.9
171.099	19.1
172.11182	163.3
173.12848	168.0
174.3649	13.6
175.10533	512.1
176.16806	44.3
177.05301	27.5
178.05145	8.5
179.11951	72.7
180.2708	57.4
181.16284	44.6
182.28964	70.3
183.19366	509.3
184.26001	107.0
185.14098	44.8
186.16864	52.9
187.21667	33.6
188.21225	18.7
189.13254	2.6
190.09427	41.0
191.18405	11.4
192.11111	11.1
193.1535	15.4
194.1398	33.8
195.14548	117.0
196.15135	20.6
197.17007	195.8
198.09393	184.1
199.20483	271.2
200.14989	77.8
201.15649	607.0
202.20062	50.5
203.13058	67.3
204.08746	134.6
205.07407	86.1
206.12781	36.6
207.25336	18.3
208.13672	40.2
209.22644	134.1
210.14951	51.5
211.16751	187.4
212.24933	86.7
213.15678	129.5
214.173	30.5
215.12674	492.4
216.12326	62.5
217.29279	66.7
218.35373	53.9
219.19243	36.4
221.23907	52.5
222.11005	373.4
223.21942	70.1
224.13724	16.1
225.25734	50.6
226.30699	41.9
227.19315	334.9
228.1442	361.2
229.11623	624.4
230.21567	67.6
231.18057	132.1
232.25269	100.2
233.19092	119.8
234.19424	174.7
235.20959	119.3
236.10175	30.6
237.21109	44.7
238.18848	51.4
239.18747	72.5
240.14539	1774.5
241.1904	378.8
242.20378	192.2
243.25267	70.1
244.26407	182.0
245.14218	207.3
246.15775	553.1
247.24908	63.2
248.50261	113.4
249.17854	1383.5
250.28809	45.4
251.18024	55.1
252.10666	47.6
253.31949	46.7
254.13499	162.2
255.08777	75.1
256.29517	112.3
257.32602	28.3
258.1676	796.5
259.25278	158.9
260.31445	284.1
261.26202	124.5
262.16467	239.0
263.18973	409.5
264.30908	45.5
265.13873	226.7
266.25006	15.5
267.27655	57.1
268.16321	30.4
269.2124	82.7
270.23737	40.4
271.27618	89.1
272.21484	256.5
273.30292	147.4
274.22128	71.9
275.40704	65.7
276.45575	237.1
277.14911	1806.4
278.21762	125.9
279.17773	76.7
280.29099	67.8
281.20731	51.8
282.1908	59.1
283.12845	298.4
284.26794	96.6
285.26721	41.6
286.29608	77.1
287.28659	42.9
288.36035	244.6
289.23734	177.0
290.27533	95.3
291.14343	229.8
292.11899	131.5
293.27673	83.6
294.34125	135.5
295.33673	213.2
296.19403	152.0
297.2117	138.1
298.20267	151.7
299.23602	71.1
300.2337	91.4
301.21008	91.9
302.25397	108.8
303.09683	80.9
304.25677	131.9
305.33704	46.7
306.30164	55.6
307.24533	72.1
308.14819	64.9
309.21979	67.9
310.2204	147.1
311.22705	157.0
312.32175	138.6
313.32819	302.9
314.29327	106.6
315.3063	45.7
316.27209	127.4
317.27576	68.6
318.29248	80.6
319.33319	65.3
320.18256	125.7
321.24872	216.2
322.2735	166.4
323.56299	126.3
324.35648	36.5
325.37674	31.3
326.28552	106.0
327.27142	49.5
328.18857	129.8
329.28162	282.5
330.20142	263.3
331.2554	1796.2
332.21384	311.7
333.27576	130.9
334.26978	63.8
335.24158	52.1
336.2287	56.8
337.28833	55.8
338.36011	60.2
339.24121	1329.4
340.25644	536.6
341.31976	324.0
342.20374	80.8
343.35953	256.3
344.44644	127.4
345.26129	180.0
346.3454	83.3
347.29953	246.9
348.20679	415.1
349.31403	83.7
350.14258	61.4
351.2865	171.8
352.30621	67.7
353.31805	91.7
354.25452	27.2
355.25143	71.1
356.20038	114.6
357.27643	2794.8
358.20837	562.3
359.24414	296.3
360.31543	165.3
361.26819	58.8
362.146	140.3
363.25702	71.5
364.16617	156.9
365.32617	280.6
366.414	92.9
367.42517	205.1
368.37796	40.8
369.44373	99.3
370.23975	98.2
371.2814	141.2
372.26843	71.2
373.28564	114.0
374.28094	164.1
375.29221	404.5
376.25439	722.6
377.24518	135.5
378.19916	165.3
379.32272	228.7
380.25977	73.5
381.64917	110.4
382.41382	107.0
383.42181	82.9
384.61603	331.5
385.32141	165.1
386.33118	115.6
387.2981	194.2
388.40656	318.6
389.33441	129.2
390.27777	467.9
391.30579	100.6
392.30908	387.2
393.33728	351.4
394.27234	461.1
395.28229	237.9
396.22601	81.6
397.21112	139.3
398.29901	170.4
399.40045	109.7
400.4079	149.3
401.30139	131.1
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403.29767	289.7
404.40247	105.7
405.31372	528.3
406.5058	189.5
407.32483	609.3
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409.41681	546.8
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411.1911	136.9
412.35986	60.7
413.44562	270.6
414.43933	141.8
415.39862	100.3
416.2514	130.1
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418.5296	177.4
419.51038	975.7
420.4942	894.3
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422.28241	268.5
423.36041	176.2
424.41925	222.9
425.45294	101.6
426.40875	193.5
427.47137	168.7
428.42664	80.6
429.25012	149.0
430.18402	250.9
431.08411	220.5
432.10071	205.9
433.32751	288.9
434.24677	235.1
435.22937	200.1
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437.24573	300.7
438.27771	57.8
439.47296	107.8
440.46924	279.5
441.44922	236.4
442.51135	262.5
443.41211	182.3
444.3631	312.0
445.35828	205.1
446.32056	134.4
447.27045	140.6
448.2511	216.4
449.32086	319.0
450.34271	225.7
451.32214	225.7
452.41046	106.8
454.21436	716.0
455.30975	262.6
456.45947	332.8
457.31439	333.4
458.24988	205.2
459.33881	3681.0
460.28107	563.3
461.07965	338.1
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463.43188	517.4
464.47852	286.1
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466.15356	174.8
468.14362	453.9
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471.45386	242.0
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475.5199	337.7
476.40405	727.3
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483.02893	237.1
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485.4845	431.4
486.40784	1316.8
487.30341	543.9
488.36792	103.5
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492.54425	446.4
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501.31531	198.0
502.19434	264.8
503.45221	2322.2
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506.44684	585.8
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510.34894	252.8
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512.61884	6419.9
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514.46057	3241.3
515.34747	784.4
516.2049	144.7
517.36908	34.1
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522.79205	75.9
523.70465	19.7
524.31909	13.6
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527.43866	3.5
528.30835	18.8
529.42249	63.8
530.40759	70.6
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532.32544	15.0
534.47852	15.1
535.33649	45.5
536.27252	19.0
537.43134	55.9
538.57526	102.3
539.39124	13.6
540.4375	85.7
541.62433	26.2
542.35919	15.3
543.58325	99.7
544.32135	95.5
545.38745	76.5
546.40155	29.2
547.64032	77.2
548.40436	114.3
549.37616	425.2
550.30774	45.7
551.31799	17.6
552.24536	36.3
553.28876	64.5
554.66693	60.9
555.77551	17.2
556.41199	23.7
557.42377	142.2
558.47034	77.2
559.34662	58.3
560.16254	15.2
561.18286	46.0
562.60693	26.1
563.44489	25.5
564.24274	9.2
565.19116	65.1
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567.40784	873.0
568.4082	206.7
569.44263	44.4
570.55829	79.3
571.53607	115.0
572.39618	2150.6
573.42175	522.1
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575.47107	92.5
576.40277	29.6
577.17255	27.8
577.92377	2.8
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580.35632	74.2
581.49915	39.8
582.62134	31.2
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585.43219	1352.7
586.41943	262.3
587.49927	100.5
588.39325	112.5
589.40863	138.1
590.44232	84.5
591.42792	92.9
592.45776	42.2
593.52612	27.9
594.39093	78.6
595.33447	33.0
596.41547	43.9
597.63324	49.0
598.48389	59.8
599.47766	94.1
600.4469	147.7
601.4129	44.9
602.5058	79.7
603.36481	112.1
604.42206	45.8
605.41498	593.9
606.47791	278.3
607.39716	51.4
608.45636	34.4
609.46844	19.2
610.67346	79.6
611.78778	102.4
612.52527	34.2
613.40363	141.6
614.4129	129.9
615.33289	59.5
616.27203	52.5
617.3985	9.3
618.4801	32.1
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620.34766	225.2
621.42841	65.5
622.37744	71.0
624.22968	295.6
625.48932	69.3
626.50812	66.0
627.41992	10.3
628.39307	24.3
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630.45929	63.5
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632.47345	71.6
633.40424	53.5
634.59827	72.0
635.48199	51.3
636.40417	15.3
637.43628	54.0
638.53845	77.9
639.46722	102.3
640.54163	64.0
641.43011	58.0
642.39465	451.9
643.46155	188.4
644.43042	58.9
645.5946	40.6
646.4848	193.2
647.44537	154.2
648.57013	30.1
649.47662	60.8
650.48755	54.5
651.61005	94.3
652.57916	120.2
654.26215	114.8
655.16626	48.1
656.60223	62.4
657.42859	133.0
658.69177	87.1
660.03369	114.7
660.784	8.0
661.44067	39.4
662.6322	82.0
663.61731	69.3
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665.18024	5.4
666.37799	46.6
667.48059	127.2
668.44531	50.0
669.54047	47.9
670.41467	54.0
671.49908	60.3
672.56409	81.2
673.88403	74.1
674.62811	90.8
675.57446	89.9
676.40112	29.9
677.55353	213.1
678.55768	81.9
679.83325	56.1
680.57013	5.7
681.44958	85.8
682.41956	64.1
683.68451	90.0
685.42413	660.9
686.54407	139.7
687.73511	59.2
688.47021	45.9
689.25885	22.7
690.58789	116.9
691.39117	18.5
693.80396	71.3
695.36591	521.3
696.50079	153.5
697.58026	118.7
698.44397	12.2
699.66302	84.8
700.48566	86.8
701.43402	143.3
702.57074	403.4
703.46857	344.9
704.41315	251.8
705.42188	222.7
706.41492	18.5
707.50836	45.0
708.58258	45.4
709.77167	98.1
710.56519	61.7
711.60425	74.9
712.526	46.7
713.48279	881.2
714.46533	314.2
715.5033	39.4
716.56897	62.4
717.72375	111.7
718.77795	98.4
719.58417	26.4
720.52209	48.6
721.46832	27.1
722.45447	61.2
723.43518	56.7
724.69043	45.6
725.76471	62.6
726.53119	76.4
727.60944	46.1
728.58112	81.3
729.60382	93.1
730.44745	87.6
731.62421	165.0
732.60236	98.3
733.51648	90.2
734.54156	68.8
735.55951	50.3
736.6698	83.6
737.63855	75.9
738.37177	6.6
739.43463	39.1
740.46808	121.3
741.39215	105.5
742.32941	104.0
743.62244	53.5
744.54816	57.1
745.64508	54.7
746.42975	44.7
747.49902	19.3
748.51361	134.9
750.12775	63.3
751.47034	82.1
752.66754	16.0
753.49329	78.5
754.55566	77.1
755.43927	62.4
756.55975	160.9
757.48975	95.0
758.50769	38.8
759.51697	108.2
760.6629	18.1
761.56665	7.5
762.9101	8.5
763.91003	5.7
764.61365	7.4
766.16858	135.2
768.42096	3996.8
769.31146	200.5
769.94885	24.1
770.57831	76.3
771.60901	143.3
772.52197	738.4
773.56537	279.9
774.46936	52.7
775.70331	15.2
776.54163	49.9
777.57977	6.9
778.59949	39.5
779.54742	14.2
780.48083	23.0
781.62201	32.5
782.6264	32.4
783.45184	41.7
784.38647	44.6
785.52167	17.9
786.52124	52.5
787.61322	10.3
788.49487	8.9
789.53961	48.2
790.60229	35.4
791.63782	45.4
792.62531	43.3
793.63092	44.0
794.52307	46.2
795.46515	32.3
796.505	68.0
797.69348	52.8
798.50677	87.6
799.43988	64.3
800.62689	83.8
801.5976	24.6
802.50787	170.6
803.3681	61.8
804.6106	3.2
805.36603	37.3
807.2475	34.3
808.29834	2.6
809.43073	11.3
810.58374	87.7
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812.60144	55.7
813.46271	153.9
814.47369	279.3
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816.46295	303.1
817.51459	275.6
818.65894	179.8
819.448	17.8
820.30005	37.6
821.16473	5.6
822.32678	22.2
822.95673	3.8
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825.57043	39.7
826.5296	31.6
827.37671	13.7
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830.57831	25.6
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832.7063	29.0
833.5722	23.2
834.39966	5.5
835.60437	34.1
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838.49957	31.7
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840.53418	70.9
841.5144	81.5
842.6087	80.8
843.59625	1951.2
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846.41626	30.0
847.52704	12.0
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850.75751	56.9
851.62183	23.6
852.83911	12.3
853.48572	17.1
854.46698	15.6
855.47711	19.7
857.44043	61.4
858.49548	96.4
859.65186	62.0
860.54303	47.4
861.57391	29.4
862.64777	19.3
863.84869	14.9
864.56305	28.7
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866.49634	70.8
867.58588	103.9
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870.57434	71.2
871.50684	24.5
872.67786	13.8
873.60492	16.2
875.6134	3.5
876.60425	18.6
877.41956	29.1
878.51227	73.4
879.62256	82.4
880.56177	28.8
881.56567	65.2
882.40552	5.0
884.50513	11.9
885.61322	110.2
886.62543	58.4
887.47394	79.1
888.526	74.6
889.58459	27.2
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892.66656	8.1
893.54614	21.4
895.50159	71.2
896.61121	104.7
897.50629	106.3
898.55627	90.4
899.49078	79.1
900.40247	6.7
902.62854	47.7
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906.7218	8.7
907.49268	9.3
911.66864	4.7
912.44336	17.8
914.16437	28.2
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916.56396	6.1
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919.776	13.2
921.71222	6.2
924.61823	23.5
925.66095	6.0
926.85236	33.3
927.68866	4.1
928.52319	21.6
929.59576	43.2
930.74707	26.3
931.453	16.0
937.7998	7.0
939.57526	6.5
941.59467	29.3
942.50763	11.8
943.53436	12.9
944.67017	303.9
945.77216	44.3
946.76495	30.5
949.46387	8.6
954.64209	14.7
956.82947	7.0
957.58777	12.7
959.72327	18.9
961.57251	9.7
962.7616	8.6
967.67517	13.1
968.75806	16.2
971.67169	8.4
973.8866	5.9
984.54407	2.8
1001.1626	11.8
1002.44757	3.8
1004.13232	5.3
1005.06244	20.5
1008.75079	5.1
1018.60278	19.1
1019.36926	12.2
1020.97034	13.4
1022.07043	17.8
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IOI
PEPMASS=521.35504
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 86.0445) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IOI
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IOI
SCANS=2957
ADDUCT=[M+H]+
EXACTMASS=520.3477398559841
FORMULA=N/A
SPLASH=splash10-00ds-4925040000-1d2cdb214a4dfe89c169
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=N/A
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
69.07277	13.0
85.10004	13.0
87.07899	13.0
89.06337	26.0
95.08451	13.0
104.10535	13.0
105.06596	26.0
165.12526	13.0
174.12593	40.0
175.1339	13.0
184.0719	13.0
185.07747	13.0
189.16206	26.0
207.17453	26.0
277.21225	13.0
279.23138	13.0
311.27689	13.0
329.28888	13.0
347.29395	66.0
467.38626	13.0
503.38876	13.0
521.34406	40.0
521.42145	26.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IOJ
PEPMASS=521.383055
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 86.0726; sirius atomic difference: 10H, 2N, 3O; buddy atomic difference: 5C, 10H, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IOJ
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IOJ
SCANS=2958
ADDUCT=[M+H]+
EXACTMASS=520.37575484
FORMULA=N/A
SPLASH=splash10-00b9-0312950000-00c7919baa2bdec06a5c
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
101.98975	23.0
104.10797	60.0
111.12331	32.0
142.63596	25.0
143.08601	31.0
161.09561	34.0
163.10643	25.0
167.1127	21.0
171.95874	26.0
184.07332	177.0
185.13293	21.0
187.14409	46.0
201.13104	24.0
204.14801	25.0
207.14107	17.0
239.06915	25.0
261.2348	30.0
279.23987	51.0
299.26849	30.0
301.12585	27.0
313.2323	24.0
315.18976	35.0
319.22034	32.0
321.23254	38.0
327.26596	26.0
329.28503	31.0
332.33734	25.0
347.2912	22.0
351.25198	23.0
369.29697	26.0
379.27905	23.0
387.28491	34.0
421.33493	24.0
439.26721	16.0
439.35101	86.0
440.36041	17.0
441.93253	18.0
442.33994	37.0
448.24573	23.0
449.26569	30.0
454.832	30.0
457.10635	33.0
458.19382	17.0
458.379	27.0
459.25024	23.0
459.38541	40.0
460.1835	27.0
466.33371	26.0
467.3576	62.0
469.35205	24.0
474.35034	18.0
475.17551	28.0
475.37692	245.0
476.38455	150.0
477.37613	22.0
478.40976	33.0
479.27875	32.0
481.2605	19.0
481.29004	26.0
484.04953	17.0
484.3566	28.0
486.37012	35.0
487.3479	47.0
493.24481	30.0
494.16391	36.0
495.26071	17.0
501.3689	35.0
502.32819	20.0
502.41003	24.0
503.3627	32.0
504.37115	16.0
518.31067	63.0
518.38055	45.0
518.43372	18.0
518.87146	53.0
519.27936	29.0
519.40668	46.0
520.32275	18.0
520.34711	31.0
521.23779	56.0
521.32404	39.0
521.35541	46.0
522.38049	26.0
523.32202	17.0
523.39374	18.0
523.43164	20.0
524.37128	165.0
525.32208	28.0
526.34631	25.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IOK
PEPMASS=521.384485
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 86.074; sirius atomic difference: 5C, 10H, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IOK
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IOK
SCANS=2959
ADDUCT=[M+H]+
EXACTMASS=520.3771848872581
FORMULA=N/A
SPLASH=splash10-00ks-8922010000-8333ce6f41f805e0b466
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
54.77068	1353.9
55.01836	68913.8
55.05476	33680.0
57.0339	3547.6
57.07038	41619.0
59.04961	7219.4
67.05459	40186.3
69.03361	1450.6
69.07021	225693.0
70.07355	2201.3
71.04929	3151.6
71.08586	37011.2
73.02866	11253.1
73.06497	10347.7
76.74342	1448.8
78.29279	1390.1
79.05442	20747.6
80.05444	8260.8
81.07006	82246.4
82.07322	1599.8
83.04918	15142.2
83.08564	39517.7
85.0647	7211.6
85.10117	18727.0
87.04409	17211.0
89.05977	121431.0
90.06303	1976.7
91.05409	10124.7
93.06996	52011.4
95.04916	2211.8
95.08554	77927.3
96.08852	6438.8
97.0649	22236.1
97.10128	38753.2
99.08038	8955.9
101.05959	1708.9
102.06776	13183.8
103.03875	1837.7
105.06985	17053.7
107.06951	1758.3
107.08558	29704.0
109.06499	3208.0
109.10118	41141.7
111.08032	8485.8
111.11685	27762.5
113.09602	3947.9
115.03906	1922.7
115.07529	7586.5
117.0697	3387.7
117.09093	8138.8
119.08578	26960.3
121.10121	59811.6
122.10476	3216.7
123.08028	6214.2
123.11671	27792.3
124.08053	6634.8
125.09607	10566.0
125.13248	6965.9
129.09129	1833.4
131.06982	2874.4
131.08545	10614.8
133.08592	62468.8
133.101	38492.7
134.08893	3661.0
135.08011	6249.6
135.11691	38215.2
136.12009	2021.7
137.09622	16386.5
137.13225	7750.0
139.11179	256857.8
140.11499	9025.5
141.09079	2511.3
141.12643	5364.0
142.02696	2825.4
142.93854	2665.9
143.08557	2388.5
145.10094	9988.8
147.11682	26708.3
149.09601	9988.5
149.13235	18310.9
151.11148	8816.2
151.14798	9061.8
153.12805	2440.4
155.08626	1720.6
155.09779	2168.5
159.1169	8182.8
161.09584	2756.7
161.13266	17400.5
163.11198	3978.8
163.14815	12287.4
165.09052	3496.5
165.12746	10213.8
165.16385	9850.1
167.10725	3063.6
171.1167	2852.1
173.1331	3868.9
175.09639	2668.1
175.1111	2555.2
175.14801	9920.0
177.11249	24754.9
177.12627	4264.9
177.16321	7320.4
179.14246	6634.5
179.17911	1948.4
181.12181	2301.6
185.13301	3747.3
187.14766	3965.0
189.1124	2171.0
189.16357	35076.5
191.18018	8550.0
193.15892	2039.4
195.13841	3467.0
197.13286	1861.5
199.12949	2667.2
199.14879	3733.8
199.1692	11059.6
203.14433	2123.2
203.17949	9051.8
205.15881	9169.5
205.19473	8937.1
207.17458	22251.4
213.16385	1856.3
215.17918	2494.1
217.16	2224.3
217.1955	14091.3
217.92917	1685.0
219.21094	9698.3
221.13809	7187.3
221.18973	2956.8
227.20021	3086.8
229.19482	2294.9
231.17291	2494.6
231.21074	9956.4
233.18762	2357.2
235.16905	8234.7
235.2056	38307.4
236.20853	2505.0
243.21027	3370.3
245.22371	2584.2
247.20625	2181.2
249.18442	11422.2
249.22055	9337.1
251.2003	8666.8
251.23578	3206.1
255.23199	6317.2
261.21988	2372.3
263.2001	6869.8
263.23657	6448.3
263.79269	2127.8
265.21652	6362.5
277.2157	3770.6
279.2316	40833.0
280.23581	2600.3
283.26395	5915.5
297.24106	1766.9
301.28787	3652.7
311.27133	6173.6
325.27127	5566.3
329.28329	32127.2
330.28696	2664.2
345.27832	6835.0
347.29483	157210.8
348.29947	14237.8
365.30588	33936.7
366.30908	2622.3
371.29584	4727.3
391.28513	2440.2
401.2623	6080.7
407.31824	2466.3
447.34741	24870.5
448.34869	6237.3
461.28586	3085.3
467.3916	11721.3
485.4014	15732.2
502.39389	2303.5
503.40875	16182.7
521.34198	19787.9
521.4187	71001.9
522.35565	1886.1
522.42749	11649.1
1027.60889	2120.3
1042.69067	1881.1
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IOL
PEPMASS=521.383271
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 86.0728; sirius atomic difference: 10H, 2N, 3O; buddy atomic difference: 5C, 10H, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IOL
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IOL
SCANS=2960
ADDUCT=[M+H]+
EXACTMASS=520.37597134
FORMULA=N/A
SPLASH=splash10-00b9-0334960000-69568f9ff57dd015626c
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
81.07011	32.0
89.98351	38.0
109.09763	21.0
122.09532	45.0
123.11819	34.0
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173.1312	40.0
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485.4151	29.0
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503.39325	111.0
503.4494	27.0
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519.24823	22.0
519.32794	24.0
519.36261	34.0
519.40381	59.0
519.45612	33.0
520.4234	32.0
521.31366	31.0
521.41736	223.0
522.41876	128.0
522.58368	20.0
523.06946	30.0
523.26361	22.0
523.35742	28.0
523.59717	22.0
524.1936	35.0
524.41119	27.0
525.37396	38.0
559.56445	18.0
688.87469	19.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IOM
PEPMASS=521.385069
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 86.0746; sirius atomic difference: 5C, 10H, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IOM
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IOM
SCANS=2961
ADDUCT=[M+H]+
EXACTMASS=520.37776912705
FORMULA=N/A
SPLASH=splash10-001a-9812010000-f3792b4b9beb15644859
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
71.08582	4050.0
78.78233	1533.9
79.05431	2871.1
81.07015	7446.7
83.04984	1719.7
83.08575	4756.7
84.65493	1491.1
87.04485	2307.4
89.05965	15875.3
93.07011	3157.8
95.08574	7304.4
95.49512	1642.0
97.06503	3901.0
97.10133	4522.6
105.06976	2372.2
107.08521	3145.4
109.10194	2392.0
115.51077	2302.9
117.0545	1790.9
119.08669	1886.6
121.10136	6303.6
123.11707	2613.6
133.08635	6405.2
133.10091	2788.9
135.11749	1760.7
139.11174	14592.2
150.4895	1708.1
155.01028	1951.6
174.8248	1787.2
177.11186	2920.4
184.07361	1895.7
235.20583	2406.9
239.85144	1582.4
253.04541	3404.6
267.68665	2532.2
279.23444	2871.7
300.10129	1848.0
329.28546	3166.7
338.74542	1831.3
347.29532	10139.6
521.2951	2949.1
521.42578	8650.1
663.09772	2236.0
766.79791	2459.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009ION
PEPMASS=521.383957
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=21.67
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 86.0735; sirius atomic difference: 5C, 10H, 1O; buddy atomic difference: 5C, 10H, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009ION
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009ION
SCANS=2962
ADDUCT=[M+H]+
EXACTMASS=520.376656705395
FORMULA=N/A
SPLASH=splash10-0080-6932140000-c0aea77d6fbf1872a6e6
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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107.086	7209.1
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121.10153	26397.1
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279.19604	0.0
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279.2049	0.0
279.23145	34567.7
279.25775	0.0
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283.1445	0.0
283.14902	0.0
283.15353	0.0
283.17163	4965.7
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283.19971	0.0
283.20425	0.0
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283.2359	0.0
283.24042	0.0
283.26303	23352.9
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285.276	14509.9
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309.16	0.0
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309.19095	4428.3
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347.29404	149152.2
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353.21906	4923.9
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365.30734	25708.7
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406.18451	0.0
406.19226	0.0
406.20004	0.0
406.24664	21629.1
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447.30759	0.0
447.34348	7304.3
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485.3215	0.0
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485.40265	15045.8
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503.2572	0.0
503.26791	0.0
503.27863	0.0
503.34286	3664.7
503.40594	32954.1
503.47156	0.0
503.4823	0.0
503.49301	0.0
512.79303	0.0
512.80408	0.0
512.81506	0.0
512.87012	19771.5
512.92523	0.0
512.93628	0.0
512.94727	0.0
520.6474	0.0
520.65869	0.0
520.66992	0.0
520.71503	4285.3
520.76013	0.0
520.77136	0.0
520.78265	0.0
521.25647	0.0
521.26776	0.0
521.27905	0.0
521.34674	33545.7
521.41467	215592.0
521.49359	0.0
521.50488	0.0
521.51617	0.0
547.26227	0.0
547.27441	0.0
547.28656	0.0
547.33514	4663.4
547.38373	0.0
547.39587	0.0
547.40802	0.0
555.55225	0.0
555.56464	0.0
555.57709	0.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IOO
PEPMASS=521.413704
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 86.1032; sirius atomic difference: 3C, 10H, 4N, -1O; buddy atomic difference: 13C, 10H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IOO
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IOO
SCANS=2963
ADDUCT=[M+H]+
EXACTMASS=520.4064035700001
FORMULA=N/A
SPLASH=splash10-00fs-0369480000-35d696c8bb7ff2494d10
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
95.08826	25.0
109.10113	31.0
119.08529	34.0
145.10255	32.0
161.12143	22.0
163.14296	34.0
189.15791	30.0
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196.85867	21.0
207.17674	57.0
209.05257	29.0
222.19113	36.0
229.16026	25.0
233.81073	36.0
237.08878	29.0
247.12254	30.0
249.21803	36.0
259.15192	41.0
259.202	28.0
262.11322	24.0
264.93607	26.0
275.2756	52.0
279.22482	17.0
297.25168	40.0
307.21445	34.0
324.06461	16.0
326.09808	25.0
329.28818	54.0
332.2583	21.0
334.28375	30.0
342.87958	58.0
345.25723	33.0
347.18881	32.0
347.29501	110.0
347.52832	16.0
348.24622	27.0
348.28928	21.0
351.24478	21.0
358.28647	34.0
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360.14792	31.0
360.25571	34.0
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383.30093	38.0
391.31345	34.0
402.21378	20.0
407.19949	39.0
433.28217	24.0
436.24484	29.0
439.34933	20.0
449.28293	19.0
451.34879	19.0
456.40082	21.0
461.25388	37.0
461.32385	32.0
475.38007	27.0
478.40399	48.0
485.31787	20.0
485.35983	45.0
500.2085	18.0
501.39127	28.0
502.3718	32.0
502.39847	28.0
503.20972	17.0
503.384	53.0
505.40994	18.0
518.401	27.0
519.33398	50.0
520.25256	31.0
520.3681	60.0
521.24255	22.0
521.28088	26.0
521.40417	44.0
521.44586	49.0
522.41858	37.0
523.37	28.0
523.43274	22.0
523.73578	50.0
524.367	28.0
524.74158	17.0
540.30219	26.0
667.42303	29.0
870.54926	22.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IOP
PEPMASS=521.414599
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 86.1041; sirius atomic difference: 1C, 10H, 1B, 5N, -1O; buddy atomic difference: 13C, 10H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IOP
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IOP
SCANS=2964
ADDUCT=[M+H]+
EXACTMASS=520.40729923
FORMULA=N/A
SPLASH=splash10-00di-0288490000-dfdbf6239389c911bb33
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
125.09323	47.0
141.09557	35.0
147.11394	31.0
157.10384	21.0
189.16241	24.0
195.10782	24.0
207.1739	34.0
211.14847	33.0
219.17317	40.0
223.17281	28.0
237.07321	27.0
247.16551	32.0
247.23138	20.0
249.21248	22.0
250.22595	23.0
254.82243	37.0
255.20958	32.0
261.19165	36.0
262.18909	38.0
275.20129	34.0
277.21042	22.0
279.23605	33.0
283.09961	19.0
283.19312	21.0
295.23212	61.0
297.26312	21.0
299.24631	29.0
313.24585	32.0
323.82596	36.0
327.25943	36.0
329.28671	24.0
329.73621	21.0
330.20477	18.0
334.16498	18.0
344.22079	18.0
345.26385	20.0
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347.29749	142.0
348.31519	35.0
349.29089	20.0
357.27084	34.0
370.97427	27.0
373.29166	62.0
375.28879	24.0
381.9902	33.0
403.37775	32.0
414.76465	29.0
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438.22379	19.0
448.2291	29.0
457.4093	65.0
463.19397	24.0
464.36087	26.0
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465.35806	22.0
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468.39807	23.0
481.85373	24.0
483.29651	19.0
502.88373	30.0
503.40482	93.0
508.42752	18.0
519.17773	34.0
519.81	30.0
520.35883	55.0
521.42529	190.0
522.42877	130.0
523.27319	18.0
523.34229	20.0
523.43707	21.0
525.43188	38.0
526.15045	16.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IOQ
PEPMASS=521.414501
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 86.104; sirius atomic difference: 4C, 16H; buddy atomic difference: 13C, 10H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IOQ
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IOQ
SCANS=2965
ADDUCT=[M+H]+
EXACTMASS=520.40720083
FORMULA=N/A
SPLASH=splash10-00di-0116490000-c2bfe88ffc2196857a02
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
83.02068	26.0
94.1004	31.0
109.09927	27.0
147.11661	35.0
181.12019	42.0
183.07355	24.0
184.88853	24.0
200.14848	32.0
207.17715	35.0
208.18068	28.0
236.96078	35.0
242.93266	38.0
251.20427	38.0
263.20114	36.0
279.22772	24.0
300.103	34.0
307.19199	39.0
311.11746	24.0
318.21414	30.0
319.2298	36.0
329.28134	45.0
335.24728	27.0
335.29733	31.0
345.26276	38.0
347.29651	124.0
348.25061	29.0
348.30078	58.0
353.26367	29.0
354.13953	30.0
354.16943	24.0
357.23969	19.0
360.13303	25.0
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375.24258	18.0
386.31851	26.0
394.35886	46.0
395.29895	36.0
396.15897	33.0
405.30023	26.0
408.24924	46.0
410.73495	25.0
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425.02075	21.0
431.3259	26.0
440.73669	29.0
459.30591	26.0
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464.71219	29.0
473.26672	19.0
475.37918	99.0
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479.30911	34.0
485.13892	24.0
485.32852	18.0
486.36765	29.0
489.35132	28.0
497.3381	23.0
502.37567	32.0
502.40912	35.0
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519.08228	26.0
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519.40704	52.0
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520.37518	23.0
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522.29883	32.0
522.33948	28.0
522.4198	131.0
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523.3576	17.0
523.43622	35.0
523.586	31.0
524.32819	36.0
524.36157	32.0
525.37592	45.0
541.31097	39.0
557.3363	24.0
576.27008	26.0
706.91095	43.0
1435.76514	31.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IOR
PEPMASS=521.415965
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 86.1055; sirius atomic difference: 6C, 14H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IOR
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IOR
SCANS=2966
ADDUCT=[M+H]+
EXACTMASS=520.40866477
FORMULA=N/A
SPLASH=splash10-00di-0597560000-6d514feeb6ec674b3d48
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
111.11349	25.0
121.09875	76.0
139.11079	33.0
151.11133	37.0
163.01961	36.0
169.97188	22.0
190.90317	38.0
195.2319	45.0
196.93082	37.0
199.02856	23.0
203.13893	38.0
205.19836	25.0
207.18448	36.0
209.15205	29.0
221.14812	33.0
234.16313	42.0
237.22343	29.0
239.13023	29.0
247.16856	27.0
249.22058	24.0
251.00365	31.0
261.21616	33.0
268.09006	22.0
277.21298	57.0
280.23248	36.0
281.24249	24.0
294.5965	50.0
296.1142	54.0
296.17749	41.0
303.11136	20.0
304.01312	59.0
317.22754	19.0
323.1467	38.0
327.2688	33.0
329.28363	43.0
336.16299	53.0
342.3743	36.0
344.22134	29.0
347.2934	43.0
356.01477	28.0
369.30127	20.0
372.2959	28.0
373.14017	18.0
373.2493	23.0
391.28662	39.0
393.10004	17.0
404.31808	24.0
405.33099	39.0
431.05402	22.0
440.21991	41.0
440.92789	29.0
456.24747	26.0
457.31711	20.0
467.39084	26.0
476.17758	30.0
478.3938	29.0
481.3252	34.0
484.30844	28.0
485.32895	29.0
486.22989	32.0
501.28259	26.0
519.26501	24.0
519.3396	57.0
519.3761	28.0
519.43567	22.0
520.263	28.0
520.35638	25.0
521.34088	24.0
521.42151	160.0
522.34906	45.0
523.27509	22.0
523.35754	32.0
663.67609	19.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IOS
PEPMASS=521.416061
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 86.1056; sirius atomic difference: 4C, 16H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IOS
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IOS
SCANS=2967
ADDUCT=[M+H]+
EXACTMASS=520.408761
FORMULA=N/A
SPLASH=splash10-006t-0365790000-eef7573a4bcaf8a312db
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
76.03791	25.0
109.10013	53.0
137.09763	50.0
149.09637	59.0
151.11172	28.0
176.64738	33.0
207.17093	22.0
209.15022	39.0
215.01668	28.0
223.1288	30.0
228.94574	23.0
246.20345	32.0
259.07104	27.0
260.94495	30.0
263.10333	23.0
263.22534	52.0
276.19638	32.0
288.16559	33.0
289.17462	39.0
293.24277	44.0
309.19373	24.0
321.24625	38.0
329.28384	21.0
330.28412	22.0
344.28125	19.0
346.28183	48.0
347.29095	110.0
377.91699	18.0
386.76141	30.0
401.22855	34.0
405.29797	21.0
421.23581	37.0
437.35376	22.0
442.25418	22.0
455.34863	27.0
459.40253	22.0
460.20639	40.0
461.33569	20.0
465.36343	33.0
468.35574	18.0
474.37375	29.0
475.36722	23.0
477.12598	17.0
477.30432	26.0
485.34955	30.0
485.61835	39.0
486.16412	24.0
499.02444	17.0
501.34323	17.0
504.42331	19.0
505.37534	29.0
507.33505	20.0
507.42538	27.0
518.37006	22.0
519.37689	24.0
521.19269	20.0
521.29376	39.0
521.42804	110.0
522.36743	46.0
522.41718	18.0
522.59277	16.0
523.34186	31.0
523.40045	28.0
523.42383	34.0
524.30212	24.0
525.20636	17.0
526.29327	47.0
780.96619	34.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IOT
PEPMASS=521.416307
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 86.1058; sirius atomic difference: 1C, 10H, 1B, 5N, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IOT
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IOT
SCANS=2968
ADDUCT=[M+H]+
EXACTMASS=520.40900694
FORMULA=N/A
SPLASH=splash10-00fr-0178790000-959d8fa5819a1115c219
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
140.10603	28.0
189.1299	33.0
205.15518	29.0
207.17545	40.0
217.17656	37.0
223.06116	24.0
246.17557	34.0
277.22	23.0
279.23718	37.0
286.85614	32.0
289.25018	27.0
293.65231	19.0
300.73618	29.0
310.27649	37.0
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476.3743	24.0
483.36566	16.0
485.37091	22.0
487.33929	35.0
495.11075	17.0
501.39655	34.0
502.40143	32.0
506.38617	30.0
518.27411	17.0
519.36328	35.0
521.24487	25.0
521.27161	35.0
521.37903	47.0
521.42065	59.0
524.39673	30.0
525.33514	39.0
836.29822	27.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IOU
PEPMASS=521.416452
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 86.106) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IOU
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IOU
SCANS=2969
ADDUCT=[M+H]+
EXACTMASS=520.40915165
FORMULA=N/A
SPLASH=splash10-05ir-0536970000-4e1a2774618e96fb4cb8
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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502.40036	30.0
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519.35956	25.0
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522.40692	33.0
523.24176	21.0
523.35999	33.0
523.51007	36.0
523.59375	24.0
525.31665	37.0
537.30066	25.0
541.30817	19.0
604.39026	32.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IOV
PEPMASS=521.416572
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 86.1061; sirius atomic difference: 14H, 4N, -1O, 1S) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IOV
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IOV
SCANS=2970
ADDUCT=[M+H]+
EXACTMASS=520.40927226
FORMULA=N/A
SPLASH=splash10-00di-1536790000-4befe87349f2f8b0e88f
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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81.06928	64.0
125.09663	49.0
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139.1138	26.0
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201.15805	36.0
203.14049	28.0
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261.2157	29.0
270.00156	27.0
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291.83389	35.0
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312.28149	28.0
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321.23065	28.0
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323.12402	26.0
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337.19989	32.0
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355.28802	28.0
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372.79288	23.0
377.26712	16.0
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405.19449	24.0
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414.13754	25.0
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440.36133	33.0
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485.29044	21.0
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486.35873	20.0
489.36002	22.0
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501.14539	21.0
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503.32333	22.0
504.40622	23.0
519.28229	22.0
519.37976	49.0
520.33826	46.0
520.91614	19.0
521.30688	24.0
521.33862	36.0
521.4165	127.0
522.36053	40.0
522.43524	117.0
522.60571	30.0
523.28754	16.0
541.28485	32.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IOW
PEPMASS=521.416508
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 86.106; sirius atomic difference: -5C, 6H, 4B, 6N, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IOW
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IOW
SCANS=2971
ADDUCT=[M+H]+
EXACTMASS=520.40920788
FORMULA=N/A
SPLASH=splash10-0fl0-0347960000-724510c8ec0e295e4d10
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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135.11665	30.0
151.11583	33.0
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160.11906	37.0
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525.02527	31.0
525.40857	40.0
542.48969	17.0
881.41779	29.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IOX
PEPMASS=521.416704
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 86.1062; sirius atomic difference: 6C, 14H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IOX
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IOX
SCANS=2972
ADDUCT=[M+H]+
EXACTMASS=520.40940431
FORMULA=N/A
SPLASH=splash10-1000-0475590000-1479fc6318c5acbdd302
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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83.08955	35.0
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523.83289	25.0
524.43762	34.0
524.47797	20.0
661.42084	18.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IOY
PEPMASS=521.426514
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 86.116) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IOY
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IOY
SCANS=2973
ADDUCT=[M+H]+
EXACTMASS=520.419213671875
FORMULA=N/A
SPLASH=splash10-014s-9712020000-b8be1af174b8ba861b5d
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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104.10681	1081.6
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145.10117	774.6
147.11678	3013.5
149.13232	1406.2
151.11186	734.2
159.1171	897.3
161.13225	1188.0
163.14819	1000.5
165.12602	592.1
173.13263	662.3
175.1472	799.9
184.07326	1107.6
189.16422	5136.1
199.14676	680.0
205.15802	746.8
207.17529	1464.7
217.19408	1005.2
221.27357	646.8
235.20465	2550.3
239.1799	742.4
245.04607	560.3
249.18301	649.4
261.2222	813.8
279.23264	5260.0
329.284	2529.1
347.29431	13806.2
348.29758	3278.4
365.30563	1402.4
385.1796	1209.3
419.254	8337.1
420.25632	1395.8
485.40033	1184.0
503.40823	2647.2
520.36713	4637.6
521.34875	6160.3
521.42871	7139.3
522.34564	851.0
522.42493	1163.1
522.59985	1008.9
523.2467	2490.5
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IOZ
PEPMASS=521.420305
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 86.1098; sirius atomic difference: 6C, 14H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IOZ
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IOZ
SCANS=2974
ADDUCT=[M+H]+
EXACTMASS=520.413004529057
FORMULA=N/A
SPLASH=splash10-06ds-8921020000-b5e9c76dd2920a6b9e5c
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive Plus
IONIZATION=ESI
CHROMATOGRAPHY=LC
55.01608	1342.2
55.01861	24226.2
55.05498	16086.5
57.0706	9453.0
57.93327	861.5
57.93583	1705.6
58.07407	756.0
67.05489	19535.8
68.05806	1355.6
68.15022	614.8
69.03413	1125.7
69.0665	1023.3
69.07053	86040.8
69.07372	1891.1
70.07381	4508.5
71.04977	3034.3
71.08622	7114.7
71.70211	996.0
78.38016	615.1
79.05483	8654.2
80.05821	846.8
81.07042	35425.3
81.07405	577.2
82.07369	3595.7
83.04963	5755.8
83.08601	14872.0
84.08946	901.7
85.06532	5798.6
85.10168	3290.0
86.09667	977.5
87.04454	1114.4
89.0603	889.3
91.05454	5310.7
93.0703	20771.0
94.07353	928.5
95.08598	32656.7
96.08918	2843.9
97.06516	8585.2
97.10164	16095.8
98.10487	1040.2
99.0807	4018.3
100.08387	692.5
101.05952	3404.8
101.06559	783.0
104.1077	882.7
105.07037	8122.2
106.07395	889.6
107.08589	12576.6
108.08916	1050.8
109.06493	856.3
109.10149	20391.1
110.10469	3768.6
111.04407	2859.3
111.08052	3709.8
111.11707	10349.8
113.09605	3114.2
115.03943	790.1
115.07603	903.5
117.0701	1053.9
119.08569	11734.9
121.09296	1045.7
121.10132	24977.3
122.10445	1634.8
123.08045	3696.1
123.11703	11909.6
124.1204	1289.4
125.09612	4163.7
127.11134	868.0
129.05495	890.1
131.08556	5423.7
132.08865	1242.3
133.10127	13056.5
134.10516	1463.9
135.08086	2378.2
135.1169	11852.8
137.09627	7932.8
137.13248	5464.2
138.09949	657.0
139.11177	67638.2
140.11533	5125.4
140.45235	677.0
141.09117	824.2
141.12668	1259.8
143.08537	757.5
145.10115	6355.8
147.11685	9527.4
148.12029	1224.9
149.09621	4070.3
149.13303	5556.3
150.13606	965.0
151.11154	3752.3
151.14799	2810.4
153.09074	1020.9
153.12848	736.2
159.11684	3945.1
160.11993	1202.6
161.09636	833.2
161.13226	6324.8
163.11244	1037.2
163.14801	4449.0
164.11543	770.6
164.15219	638.6
165.1274	3517.0
165.16368	1436.0
167.10719	1290.8
171.1165	3279.0
173.13284	1402.5
174.13596	1124.3
175.14828	2755.8
176.15173	821.2
177.12642	943.4
177.164	2719.3
179.144	729.6
181.12292	1296.8
184.07411	1243.0
185.13193	798.4
187.14781	3212.1
188.15233	761.6
189.16388	11816.8
190.16608	1069.8
191.14331	941.6
191.18019	1189.9
193.15891	843.9
195.13849	2179.0
199.14749	853.9
201.16364	943.0
203.14352	765.0
203.17981	1100.1
205.15813	3726.4
205.1951	1535.5
206.16159	920.9
207.17436	7632.4
213.16313	834.7
215.17755	1259.6
215.56943	668.9
217.19505	4262.8
219.2101	1577.4
221.15309	1198.5
221.18961	1023.2
225.18379	717.2
229.19534	802.9
231.21056	1623.3
233.18898	1133.5
235.16904	3398.1
235.20514	11155.0
236.20992	810.2
243.20934	849.9
244.21423	879.5
245.22607	997.2
249.18492	4878.2
249.22125	4407.5
251.20064	2681.8
252.2043	865.8
261.22104	1537.3
263.20041	1381.7
263.23636	859.3
265.21722	958.2
277.215	2802.7
279.23221	18536.8
280.23492	4243.8
301.28763	1167.0
311.27072	1276.8
329.28363	7346.5
345.27786	3428.4
346.28354	754.7
347.29446	44212.9
348.29868	8739.8
355.26068	1020.4
365.30417	7491.0
366.30865	1438.6
373.27115	927.6
385.17969	1134.5
419.25204	5085.5
420.25284	982.9
466.37991	1090.4
467.38873	2444.9
468.39111	890.9
484.38577	865.7
485.40012	5607.2
502.39697	5045.3
503.33893	1082.4
503.40723	6319.9
504.41284	1336.1
520.4151	4682.8
521.33771	6252.0
521.41943	42592.2
522.34943	1173.7
522.42407	10498.2
522.59479	2911.3
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IP0
PEPMASS=521.417067
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 86.1066) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IP0
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IP0
SCANS=2975
ADDUCT=[M+H]+
EXACTMASS=520.40976683
FORMULA=N/A
SPLASH=splash10-00di-0134490000-d15a9b7bc48d5ca4872d
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
97.06812	31.0
103.07854	29.0
111.42477	30.0
160.1212	32.0
163.13815	27.0
191.14607	48.0
193.12445	31.0
207.13271	19.0
207.17323	38.0
231.17955	25.0
239.11909	29.0
243.20525	43.0
247.87868	26.0
251.12843	23.0
261.22684	28.0
262.95337	20.0
263.19498	28.0
274.15891	16.0
277.21762	20.0
279.23242	21.0
295.1669	23.0
297.24908	44.0
299.17752	36.0
303.13071	24.0
305.10562	22.0
305.2511	28.0
321.24289	21.0
329.2775	40.0
338.85828	22.0
340.58585	34.0
346.82285	33.0
347.30054	83.0
350.18726	22.0
350.47098	28.0
357.28723	29.0
361.27768	49.0
370.2861	20.0
371.23901	20.0
373.3049	17.0
379.98459	27.0
387.25757	16.0
387.31586	27.0
389.17316	33.0
389.29886	29.0
393.96838	18.0
405.33954	29.0
419.31989	28.0
420.37607	19.0
423.22162	29.0
439.02103	26.0
439.35654	30.0
441.33179	34.0
446.33759	24.0
458.14529	30.0
474.33435	31.0
475.37589	33.0
476.41339	25.0
480.7916	22.0
483.33566	21.0
484.33398	40.0
485.28445	38.0
485.32892	51.0
486.36273	32.0
486.40933	25.0
501.15005	21.0
501.2283	19.0
501.43823	24.0
502.38055	22.0
518.00171	16.0
518.34308	44.0
519.31763	63.0
519.40741	19.0
520.30164	28.0
521.14819	23.0
521.27209	53.0
521.34662	68.0
521.41895	262.0
522.29266	38.0
522.42047	133.0
523.27271	38.0
524.00397	59.0
524.33801	99.0
524.60925	38.0
525.30206	78.0
525.40979	29.0
652.91144	39.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IP1
PEPMASS=521.417011
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 86.1065; sirius atomic difference: 4C, 16H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IP1
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IP1
SCANS=2976
ADDUCT=[M+H]+
EXACTMASS=520.40971142
FORMULA=N/A
SPLASH=splash10-00xr-0347890000-c11e6c2e51f3af7b5ed8
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
81.06918	33.0
83.08385	35.0
85.06474	30.0
95.08788	35.0
109.10484	30.0
117.0666	35.0
121.10185	59.0
123.11748	23.0
127.11611	45.0
133.10156	27.0
139.11868	26.0
145.10092	30.0
165.16475	74.0
183.13818	33.0
185.13237	31.0
189.15979	78.0
193.11865	26.0
195.09241	41.0
198.09113	37.0
207.17154	110.0
210.026	26.0
210.90666	24.0
211.09914	50.0
217.15581	34.0
226.95242	34.0
233.20242	56.0
256.17654	26.0
263.19568	18.0
275.23724	29.0
279.22867	28.0
280.24011	26.0
287.19699	44.0
291.21973	41.0
292.24112	45.0
295.25024	25.0
296.25159	25.0
299.26044	29.0
309.2561	18.0
311.27982	33.0
314.28235	19.0
318.21881	27.0
319.21722	34.0
321.24649	66.0
324.25412	37.0
325.25372	25.0
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331.30658	61.0
332.22006	25.0
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333.31375	28.0
335.15878	21.0
343.18872	21.0
347.29858	122.0
348.30286	61.0
349.3143	28.0
350.31659	29.0
352.26697	29.0
353.16364	34.0
356.2666	34.0
359.14401	29.0
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361.29236	35.0
373.23358	28.0
373.27618	38.0
374.24261	28.0
376.32986	53.0
380.27316	21.0
384.33228	27.0
388.3201	25.0
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402.34402	28.0
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411.30045	43.0
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419.32034	32.0
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437.29385	27.0
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440.35736	18.0
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444.25009	30.0
447.20682	34.0
447.35474	54.0
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455.13596	26.0
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458.36911	29.0
459.33331	42.0
461.3241	22.0
463.31052	16.0
465.36801	27.0
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468.37546	24.0
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471.4024	32.0
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483.38284	40.0
485.32291	29.0
485.36597	40.0
485.41074	58.0
486.35114	25.0
487.30289	32.0
487.3703	23.0
487.81189	24.0
494.25299	32.0
501.40149	22.0
503.36526	32.0
503.4097	56.0
504.37531	57.0
505.39401	28.0
506.27084	31.0
518.41644	19.0
519.26031	21.0
519.2962	25.0
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520.35199	46.0
520.43127	25.0
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521.31885	61.0
521.38141	62.0
521.42352	227.0
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522.37061	57.0
522.42297	82.0
522.59607	75.0
523.21027	20.0
523.34381	48.0
523.40796	45.0
523.90985	31.0
524.09851	17.0
524.36768	28.0
524.40149	20.0
525.23102	28.0
526.42236	32.0
527.9668	16.0
762.35767	28.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IP2
PEPMASS=521.417182
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 86.1067; sirius atomic difference: 10H, 2B, 4N) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IP2
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IP2
SCANS=2977
ADDUCT=[M+H]+
EXACTMASS=520.40988158
FORMULA=N/A
SPLASH=splash10-00di-0445490000-b14d6aefe99210039c1e
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
83.08244	27.0
107.08318	30.0
133.09657	29.0
137.13278	47.0
151.11279	28.0
155.09569	34.0
159.12111	20.0
165.14468	29.0
167.10464	17.0
173.13025	30.0
177.15802	32.0
182.99263	24.0
183.12267	57.0
185.11876	52.0
189.16597	29.0
196.10042	24.0
198.13487	35.0
205.14857	43.0
207.10066	43.0
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213.88091	24.0
221.05386	26.0
223.16959	35.0
229.12581	30.0
239.11768	20.0
244.18124	27.0
257.19232	31.0
260.20587	30.0
263.23599	34.0
269.11432	29.0
276.55386	24.0
279.22729	38.0
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295.21588	18.0
305.24976	26.0
306.00397	42.0
313.21072	18.0
319.29886	24.0
325.15903	21.0
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331.15384	28.0
333.06195	23.0
337.23087	47.0
345.14542	31.0
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351.26889	23.0
355.33261	31.0
359.26004	22.0
370.27731	31.0
372.30722	35.0
378.31796	36.0
379.168	33.0
409.3439	40.0
421.3447	29.0
429.16177	39.0
431.33871	21.0
439.3353	21.0
459.42621	25.0
460.28064	38.0
467.34503	26.0
474.19293	17.0
475.37369	55.0
476.2128	30.0
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481.26202	25.0
485.37064	67.0
485.40479	70.0
486.30975	25.0
488.60562	17.0
501.39716	28.0
503.40875	65.0
504.42288	49.0
515.12762	22.0
519.28735	27.0
519.36499	65.0
519.41205	83.0
519.46655	18.0
520.38312	32.0
520.51874	19.0
521.284	59.0
521.42548	313.0
522.31384	34.0
522.37891	27.0
522.43079	66.0
523.32721	20.0
523.37769	32.0
523.42303	67.0
524.36371	23.0
525.34967	19.0
541.35571	18.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IP3
PEPMASS=521.417406
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 86.1069) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IP3
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IP3
SCANS=2978
ADDUCT=[M+H]+
EXACTMASS=520.41010606
FORMULA=N/A
SPLASH=splash10-00xr-1389680000-47dfc762ae4df516424a
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
83.02256	24.0
83.94048	57.0
111.11785	71.0
125.09346	32.0
137.09364	29.0
147.1136	31.0
162.99394	26.0
200.10898	41.0
207.15802	30.0
207.17584	46.0
211.02122	40.0
214.08879	18.0
219.16837	43.0
221.15112	33.0
249.19302	39.0
263.18759	24.0
271.87979	27.0
279.23636	45.0
285.18909	19.0
286.95425	31.0
294.21286	27.0
301.84872	28.0
307.18509	41.0
315.27396	22.0
319.22397	34.0
329.28613	38.0
343.21951	23.0
347.29156	43.0
350.19736	21.0
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519.1568	26.0
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521.3114	24.0
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521.41998	159.0
522.42639	20.0
522.60956	44.0
523.36572	32.0
525.37189	38.0
825.61902	17.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IP4
PEPMASS=521.417472
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 86.107) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IP4
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IP4
SCANS=2979
ADDUCT=[M+H]+
EXACTMASS=520.41017171
FORMULA=N/A
SPLASH=splash10-0fk9-0497770000-5b2e79989fba0b30752a
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
111.0816	28.0
128.77356	23.0
133.10396	44.0
147.06236	26.0
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255.1604	30.0
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523.40442	27.0
523.57617	25.0
523.62225	17.0
524.59625	24.0
887.55756	19.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IP5
PEPMASS=521.417504
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 86.107; sirius atomic difference: 6C, 14H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IP5
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IP5
SCANS=2980
ADDUCT=[M+H]+
EXACTMASS=520.4102037131161
FORMULA=N/A
SPLASH=splash10-006t-2937270000-b3625b62c345deee66d6
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=N/A
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
69.07076	40.0
81.06812	13.0
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104.10543	26.0
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155.10799	13.0
165.16289	26.0
174.12535	13.0
184.07314	26.0
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207.16953	40.0
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223.13251	13.0
235.1609	13.0
277.21286	13.0
279.22726	13.0
299.19315	13.0
319.29288	13.0
329.2865	53.0
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387.32526	26.0
407.3338	13.0
433.33307	13.0
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467.38828	13.0
485.3609	26.0
485.3858	13.0
501.39276	13.0
503.32397	13.0
503.4032	53.0
521.12964	13.0
521.27472	13.0
521.34247	40.0
521.41663	119.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IP6
PEPMASS=521.417523
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 86.107; sirius atomic difference: 6C, 14H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IP6
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IP6
SCANS=2981
ADDUCT=[M+H]+
EXACTMASS=520.41022310582
FORMULA=N/A
SPLASH=splash10-00dj-7923560000-d4ab2638882271b631d8
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=N/A
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
69.06844	79.0
79.05367	53.0
89.05976	53.0
95.08353	53.0
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109.09747	26.0
121.09988	53.0
133.08246	26.0
133.09549	26.0
139.10822	26.0
151.10471	26.0
165.15836	26.0
184.06848	26.0
185.07404	26.0
189.16443	53.0
207.17291	53.0
279.2294	26.0
329.27896	26.0
345.28345	26.0
347.289	79.0
451.16486	53.0
457.39978	26.0
467.38651	53.0
475.36914	26.0
485.39658	26.0
503.38577	26.0
521.31195	26.0
521.41516	184.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IP7
PEPMASS=521.417589
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 86.1071; sirius atomic difference: 6C, 14H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IP7
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IP7
SCANS=2982
ADDUCT=[M+H]+
EXACTMASS=520.41028881
FORMULA=N/A
SPLASH=splash10-00dj-0425490000-19f345c97aca0228d86b
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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125.0679	26.0
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151.11145	29.0
165.01944	35.0
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313.24756	45.0
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343.91208	39.0
345.19028	28.0
346.26904	43.0
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364.24823	27.0
379.29941	40.0
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404.31656	26.0
416.9726	20.0
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563.32471	29.0
594.38452	25.0
762.52283	17.0
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774.5152	29.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IP8
PEPMASS=521.417573
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 86.1071) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IP8
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IP8
SCANS=2983
ADDUCT=[M+H]+
EXACTMASS=520.41027312
FORMULA=N/A
SPLASH=splash10-00di-0124490000-c6602427b2decfd28ec5
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
121.24713	28.0
140.11472	40.0
162.13481	25.0
179.17334	31.0
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235.16563	26.0
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524.40979	38.0
525.29346	35.0
528.49756	24.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IP9
PEPMASS=521.417585
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 86.1071; sirius atomic difference: 6C, 14H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IP9
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IP9
SCANS=2984
ADDUCT=[M+H]+
EXACTMASS=520.4102850300001
FORMULA=N/A
SPLASH=splash10-00di-0446980000-e58cb564f489a208a636
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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525.31055	27.0
525.4151	30.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IPA
PEPMASS=521.417534
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 86.107) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IPA
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IPA
SCANS=2985
ADDUCT=[M+H]+
EXACTMASS=520.41023409
FORMULA=N/A
SPLASH=splash10-00xs-0457790000-50885d610b01059d791f
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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536.29102	24.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IPB
PEPMASS=521.417794
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 86.1073) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IPB
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IPB
SCANS=2986
ADDUCT=[M+H]+
EXACTMASS=520.41049356
FORMULA=N/A
SPLASH=splash10-000i-0986320000-62c1d32c6ebe030c18f9
MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IPC
PEPMASS=521.417837
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 86.1073; sirius atomic difference: 4C, 16H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IPC
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IPC
SCANS=2987
ADDUCT=[M+H]+
EXACTMASS=520.41053724
FORMULA=N/A
SPLASH=splash10-052k-0657890000-243828a3c29e65e67f43
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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771.09821	19.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IPD
PEPMASS=521.417876
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 86.1074) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IPD
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IPD
SCANS=2988
ADDUCT=[M+H]+
EXACTMASS=520.41057646
FORMULA=N/A
SPLASH=splash10-00di-0255490000-52d028b274ff31dd7163
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IPE
PEPMASS=521.417813
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 86.1073; sirius atomic difference: 6C, 14H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IPE
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IPE
SCANS=2989
ADDUCT=[M+H]+
EXACTMASS=520.41051335
FORMULA=N/A
SPLASH=splash10-00di-0635290000-e9db75f9de04d665a31d
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
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CHROMATOGRAPHY=LC
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522.43304	75.0
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525.42584	26.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IPF
PEPMASS=521.420488
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 86.11; sirius atomic difference: 6C, 14H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IPF
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IPF
SCANS=2990
ADDUCT=[M+H]+
EXACTMASS=520.413187936258
FORMULA=N/A
SPLASH=splash10-0072-6912010000-93e4326552b52e2bb6fe
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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79.05434	15614.3
79.05784	1402.1
81.07036	33395.6
83.01561	1585.6
83.04934	3000.5
83.08595	11743.8
85.0652	3416.4
86.09698	1745.0
87.04433	1814.9
91.05448	9912.8
92.43237	1795.1
93.0704	26987.1
93.23756	1588.3
95.04913	2518.7
95.08607	34328.7
95.09221	1582.1
97.06536	6654.7
97.10163	12281.6
104.10732	3558.0
105.07016	8629.6
107.08561	13829.9
109.06455	3320.2
109.10143	19679.7
111.08102	3399.7
111.11657	6269.1
117.07063	1936.6
119.08601	12927.7
121.10189	25589.2
123.08006	2315.6
123.11632	8730.6
131.08563	3413.2
133.10149	14156.4
135.11668	8071.1
137.09572	6054.0
139.11214	45802.3
145.10251	4654.7
147.11768	7644.1
149.09576	4050.0
149.13203	5509.4
151.11215	3323.7
151.14917	2126.9
155.01118	3180.0
159.11647	2861.5
161.09563	2099.7
161.13248	5312.5
163.14949	2891.5
165.16438	2885.3
170.18871	1716.0
171.11697	3531.5
184.07487	3447.4
187.14969	2197.1
189.16467	11609.3
199.28612	1879.7
207.17401	6270.4
225.25368	1954.7
235.20784	6733.7
249.18658	3170.2
249.22391	2791.6
261.2243	2250.6
263.20175	2833.0
279.23242	17267.7
325.99841	2202.0
329.28348	5268.4
345.28229	2289.0
347.29312	43001.2
357.70593	2459.8
365.30719	4524.9
467.39041	5371.7
480.35312	8112.1
485.39532	5260.7
503.40952	8629.6
521.30328	3317.7
521.35974	2224.2
521.41919	30956.3
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IPG
PEPMASS=521.417961
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 86.1075; sirius atomic difference: 1C, 10H, 1B, 5N, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IPG
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IPG
SCANS=2991
ADDUCT=[M+H]+
EXACTMASS=520.4106609300001
FORMULA=N/A
SPLASH=splash10-0v4i-0454590000-4a700385ae59ad062cf7
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
91.05409	44.0
107.08603	21.0
109.09943	25.0
119.08263	24.0
124.39877	28.0
129.05653	19.0
139.11411	34.0
141.0889	42.0
149.12906	29.0
150.1394	37.0
152.15298	26.0
162.13506	26.0
163.15163	47.0
170.10861	56.0
171.13383	29.0
181.15755	51.0
187.14348	31.0
190.90329	35.0
194.16338	55.0
203.18178	37.0
205.16129	29.0
211.14917	29.0
212.17366	32.0
213.16476	34.0
219.1757	23.0
223.16603	25.0
224.16908	28.0
225.17001	31.0
228.14771	22.0
229.15875	36.0
235.72499	24.0
239.88922	22.0
241.17538	29.0
243.21309	24.0
248.18004	38.0
251.16832	25.0
259.20111	18.0
259.22961	21.0
261.21048	23.0
263.19833	41.0
265.21655	74.0
277.18527	25.0
277.21689	33.0
279.22983	21.0
282.2518	23.0
305.25241	27.0
309.20584	39.0
313.33395	32.0
314.25104	27.0
315.29745	30.0
329.28168	33.0
335.20142	25.0
339.26871	32.0
345.27963	32.0
347.29257	41.0
355.26236	40.0
363.25583	30.0
365.26297	34.0
369.24844	23.0
373.2648	19.0
375.35822	25.0
377.26501	30.0
379.27344	26.0
380.29843	22.0
385.26608	27.0
389.33737	17.0
391.35892	27.0
394.31668	28.0
395.31564	26.0
403.28101	54.0
403.34897	53.0
405.37991	32.0
406.29144	23.0
406.36624	16.0
407.32129	25.0
409.30353	23.0
413.28748	18.0
419.31989	44.0
429.32639	23.0
436.97952	16.0
437.01492	17.0
443.25571	30.0
443.39304	23.0
465.33801	34.0
465.37744	54.0
466.4024	21.0
467.36639	17.0
482.26978	38.0
483.38611	91.0
484.27869	25.0
484.39407	23.0
485.36258	20.0
485.40881	47.0
486.76965	16.0
487.41571	16.0
490.43027	18.0
501.39102	219.0
502.40143	44.0
502.88388	17.0
503.40759	114.0
504.41809	77.0
505.40005	25.0
508.66641	35.0
518.40906	24.0
519.3559	78.0
519.40253	96.0
520.38776	39.0
521.32538	18.0
521.37445	70.0
521.43231	138.0
521.99719	16.0
522.42957	37.0
522.59711	53.0
523.3327	25.0
523.59985	24.0
524.9082	31.0
525.31622	31.0
525.41754	16.0
525.57916	18.0
582.27606	24.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IPH
PEPMASS=521.417929
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 86.1074; sirius atomic difference: 6C, 14H); potential ISF/adduct/isotope [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IPH
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IPH
SCANS=2992
ADDUCT=[M+H]+
EXACTMASS=520.4106291100001
FORMULA=N/A
SPLASH=splash10-0udi-0778590000-ed442cccb8fd348d7af2
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
95.08417	43.0
101.05798	113.0
111.11395	43.0
125.05975	58.0
125.12574	22.0
127.0732	16.0
127.11742	29.0
129.05481	149.0
132.01305	32.0
133.10094	58.0
136.11723	24.0
136.49535	33.0
137.09512	35.0
138.5632	32.0
139.11111	24.0
142.12958	36.0
145.09836	25.0
151.14517	29.0
156.30084	40.0
157.07321	29.0
157.10202	33.0
162.91074	52.0
163.14047	25.0
165.16296	33.0
170.15886	35.0
177.16455	32.0
179.06451	29.0
179.17191	37.0
181.16187	49.0
187.108	24.0
189.01631	33.0
199.10724	16.0
201.12468	17.0
203.18408	48.0
209.15575	23.0
219.2101	27.0
221.15485	39.0
222.15074	41.0
222.9982	32.0
223.02084	36.0
223.17194	24.0
224.17331	30.0
225.25456	26.0
233.2307	41.0
238.91847	28.0
239.07216	32.0
239.16068	34.0
242.19769	40.0
243.06499	16.0
245.18622	43.0
245.22945	76.0
245.3857	30.0
246.93436	32.0
247.2074	17.0
247.23604	19.0
252.20195	30.0
263.20157	39.0
263.25159	23.0
263.39401	26.0
265.18018	37.0
265.21005	32.0
265.24799	27.0
273.18118	58.0
277.21048	54.0
279.07962	28.0
279.23489	42.0
281.11301	25.0
287.2778	24.0
289.20831	53.0
292.20361	25.0
297.25378	28.0
299.18832	31.0
307.15103	31.0
309.28226	34.0
310.13269	34.0
317.28403	16.0
323.29422	24.0
325.24255	26.0
327.26224	32.0
329.28033	26.0
333.27383	40.0
335.21494	20.0
335.33212	21.0
341.18161	21.0
343.28107	38.0
343.97028	22.0
345.2681	23.0
347.29922	66.0
357.34286	20.0
358.0665	28.0
358.3537	18.0
359.2478	28.0
360.31339	34.0
361.22903	20.0
361.26596	29.0
363.28513	43.0
367.26517	27.0
367.29605	20.0
371.82001	24.0
372.26306	38.0
375.25037	32.0
375.29022	20.0
375.36694	87.0
377.28354	23.0
380.29132	22.0
385.18253	16.0
386.31003	35.0
389.28467	17.0
389.33997	18.0
391.27115	37.0
391.3136	25.0
391.35757	95.0
392.36017	45.0
393.26654	25.0
393.2916	35.0
393.36545	81.0
394.27786	18.0
394.37045	25.0
399.2887	24.0
403.31842	21.0
403.36185	26.0
405.29752	61.0
405.36807	60.0
406.37344	22.0
408.32828	22.0
417.3067	26.0
434.32056	26.0
444.38431	34.0
449.37897	27.0
455.32141	19.0
457.39041	20.0
458.40695	34.0
459.37305	25.0
461.39151	24.0
463.30484	22.0
465.28314	33.0
465.37476	24.0
467.31418	42.0
467.37943	37.0
468.40274	40.0
471.35556	17.0
480.18994	19.0
480.26614	17.0
483.37567	54.0
485.38669	45.0
486.40451	18.0
487.27475	33.0
487.40308	32.0
489.3504	35.0
495.23206	19.0
499.02148	26.0
501.39569	127.0
502.39511	62.0
503.41202	314.0
504.41379	53.0
505.4169	62.0
507.25436	33.0
518.34631	21.0
518.3822	24.0
519.40131	101.0
519.47192	26.0
520.3291	26.0
520.40363	32.0
521.23431	22.0
521.42621	162.0
522.37518	29.0
522.42212	111.0
522.53949	22.0
522.59528	52.0
523.26501	17.0
523.32977	52.0
523.43237	27.0
523.60358	50.0
524.29846	35.0
525.1994	20.0
525.41785	61.0
873.14264	39.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IPI
PEPMASS=521.417915
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 86.1074; sirius atomic difference: 6C, 14H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IPI
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IPI
SCANS=2993
ADDUCT=[M+H]+
EXACTMASS=520.4106153
FORMULA=N/A
SPLASH=splash10-00xr-0334590000-059dae8624a094d11460
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
109.10188	25.0
129.05298	20.0
139.11064	41.0
160.98389	42.0
163.13881	44.0
189.16193	27.0
191.10902	25.0
209.04764	25.0
223.16762	30.0
233.19403	28.0
245.09026	30.0
264.87799	28.0
277.19827	38.0
297.2417	32.0
311.25159	28.0
327.22751	28.0
329.27847	37.0
339.25946	18.0
345.23264	22.0
347.29028	29.0
359.26242	51.0
365.29874	29.0
376.28146	28.0
383.23648	36.0
417.14127	25.0
431.3436	28.0
455.17014	28.0
461.16931	24.0
462.27225	21.0
463.14496	18.0
468.42636	28.0
473.28696	18.0
477.2048	22.0
483.26584	20.0
484.38815	25.0
485.3732	46.0
489.35172	20.0
492.92831	38.0
503.4303	36.0
519.23779	21.0
519.33142	34.0
519.40198	110.0
520.24646	22.0
520.39746	25.0
521.08392	17.0
521.28583	32.0
521.41455	76.0
521.46381	47.0
522.23077	31.0
522.42322	76.0
522.54834	18.0
524.29871	20.0
525.24774	21.0
882.96356	27.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IPJ
PEPMASS=521.418095
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 86.1076; sirius atomic difference: 6C, 14H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IPJ
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IPJ
SCANS=2994
ADDUCT=[M+H]+
EXACTMASS=520.41079468
FORMULA=N/A
SPLASH=splash10-00di-0434490000-93aa04a245f793943afc
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
79.05405	33.0
109.09937	106.0
111.07724	35.0
123.11311	27.0
130.07292	27.0
141.05278	27.0
141.09175	28.0
143.0744	51.0
147.11948	21.0
151.15147	34.0
171.1156	36.0
179.22989	39.0
185.13393	73.0
187.14345	19.0
189.16566	42.0
190.1738	35.0
191.18628	33.0
199.99225	30.0
207.15755	36.0
223.16745	35.0
228.01273	19.0
228.18413	45.0
233.14514	29.0
239.0515	18.0
239.1644	25.0
247.21385	41.0
251.0843	24.0
251.24074	29.0
279.19608	24.0
279.23373	28.0
287.19827	35.0
296.15601	27.0
297.24127	48.0
311.26752	30.0
321.28711	35.0
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329.27902	33.0
331.26303	28.0
333.69373	25.0
334.53345	25.0
341.24255	34.0
345.24176	21.0
345.27896	30.0
347.2951	30.0
348.28564	73.0
351.15436	19.0
354.32666	28.0
359.29764	34.0
361.28186	26.0
375.33157	24.0
377.26788	43.0
384.98447	27.0
387.24561	41.0
391.35635	27.0
393.91391	22.0
394.96417	35.0
401.34869	28.0
406.19882	20.0
423.198	16.0
431.21774	30.0
433.18277	21.0
439.35068	22.0
444.38947	23.0
445.18726	32.0
453.12103	35.0
455.2644	23.0
460.15366	20.0
461.14084	29.0
463.8222	33.0
465.3317	21.0
466.1564	26.0
466.36057	45.0
468.38593	21.0
476.38995	24.0
477.28711	37.0
478.19586	33.0
480.27258	26.0
483.3075	17.0
484.3291	32.0
485.40106	35.0
495.88925	37.0
498.25385	18.0
500.3844	47.0
501.3829	37.0
503.4079	46.0
505.18616	24.0
518.36157	35.0
519.23108	31.0
519.3324	62.0
519.40814	79.0
520.28217	48.0
520.39465	26.0
521.28662	28.0
521.36908	29.0
521.42053	350.0
521.46832	47.0
522.34351	38.0
522.38123	30.0
522.4234	126.0
522.60516	33.0
523.31201	60.0
523.35657	55.0
524.33789	19.0
525.28479	19.0
529.32172	27.0
539.47455	16.0
541.34814	22.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IPK
PEPMASS=521.418035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 86.1075) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IPK
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IPK
SCANS=2995
ADDUCT=[M+H]+
EXACTMASS=520.41073533
FORMULA=N/A
SPLASH=splash10-00xr-0235590000-b0f206212df7bae9e834
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
79.05401	33.0
106.07275	37.0
115.077	23.0
125.09679	29.0
139.11066	34.0
143.08565	28.0
155.07379	31.0
173.12447	35.0
179.03552	32.0
189.1638	40.0
203.50699	30.0
204.13568	21.0
208.18106	37.0
213.16451	32.0
235.93304	25.0
239.05734	21.0
244.83633	23.0
245.22086	32.0
249.16844	19.0
263.2081	45.0
285.19037	25.0
293.25027	18.0
303.15683	23.0
303.21365	16.0
319.29626	26.0
323.25562	36.0
329.28156	27.0
331.31964	20.0
340.64429	25.0
343.18481	32.0
343.22064	29.0
347.29581	108.0
349.27957	30.0
361.2818	31.0
365.3172	20.0
383.1286	17.0
385.27594	33.0
390.23752	17.0
391.28952	25.0
391.95911	24.0
400.25113	24.0
408.18301	30.0
409.31339	20.0
413.29681	33.0
422.38367	25.0
428.32837	26.0
458.27536	28.0
458.32819	19.0
467.37692	71.0
475.38715	37.0
478.98563	29.0
479.30298	44.0
482.74353	20.0
483.34283	32.0
484.30374	20.0
485.35101	27.0
485.41272	36.0
486.42712	27.0
501.38779	49.0
503.4115	20.0
518.28497	40.0
519.10834	25.0
519.2561	41.0
519.35443	117.0
519.41937	23.0
520.32831	19.0
520.98468	30.0
521.42377	237.0
522.43018	158.0
522.60492	26.0
523.32617	31.0
523.36365	31.0
523.59882	31.0
525.18262	30.0
542.61603	19.0
679.47754	31.0
752.35596	32.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IPL
PEPMASS=521.418035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 86.1075; sirius atomic difference: 6C, 14H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IPL
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IPL
SCANS=2996
ADDUCT=[M+H]+
EXACTMASS=520.4107350200001
FORMULA=N/A
SPLASH=splash10-00dr-0334590000-12303804a421d8baf2c6
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
121.09745	21.0
125.08985	32.0
138.93605	48.0
173.05905	33.0
193.12265	39.0
206.84477	24.0
222.97278	23.0
225.10268	21.0
262.13638	17.0
274.8815	22.0
280.793	22.0
284.80997	18.0
301.24661	39.0
303.23096	24.0
329.28616	29.0
334.85526	22.0
347.29486	33.0
349.74823	25.0
365.29947	21.0
391.17291	33.0
409.31326	30.0
415.18893	34.0
437.13159	34.0
453.2966	23.0
469.93137	18.0
485.35605	31.0
486.36517	21.0
486.69275	22.0
489.15683	19.0
489.3504	40.0
503.25253	29.0
503.32269	20.0
504.45325	32.0
516.57257	19.0
521.34076	25.0
521.42218	118.0
522.42267	51.0
522.57758	32.0
522.61096	34.0
523.28192	25.0
525.91205	17.0
563.12012	25.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IPM
PEPMASS=521.418186
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 86.1077; sirius atomic difference: 6C, 14H; buddy atomic difference: 6C, 14H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IPM
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IPM
SCANS=2997
ADDUCT=[M+H]+
EXACTMASS=520.4108863600001
FORMULA=N/A
SPLASH=splash10-00dr-0244490000-4a77447d77907873986f
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
111.10602	19.0
119.08529	28.0
131.08302	28.0
139.07498	25.0
158.07298	32.0
189.16089	124.0
194.11215	45.0
204.14342	41.0
207.1337	29.0
207.17303	102.0
223.05957	23.0
225.10167	29.0
246.93631	28.0
247.21912	25.0
249.18488	57.0
268.85968	39.0
274.19318	17.0
276.1658	33.0
278.79877	20.0
279.22485	28.0
280.22595	23.0
295.1286	19.0
295.15244	29.0
300.76813	25.0
301.14307	30.0
314.79407	35.0
315.95563	23.0
329.28662	33.0
330.28726	20.0
331.26151	23.0
343.22354	19.0
344.23346	25.0
345.27155	18.0
346.23026	21.0
347.29498	100.0
353.25476	30.0
355.25864	23.0
357.26947	31.0
370.27792	24.0
370.56808	24.0
371.29697	36.0
377.19962	27.0
391.28262	39.0
401.29727	34.0
431.35443	16.0
435.72372	25.0
445.32465	29.0
452.15469	18.0
453.18021	43.0
455.13898	34.0
457.22305	24.0
459.2529	25.0
460.84387	16.0
463.14676	24.0
463.24084	17.0
465.01163	29.0
465.34912	23.0
468.39758	17.0
482.09744	26.0
483.14456	22.0
483.28635	34.0
485.39758	87.0
486.27631	25.0
486.4136	46.0
487.3681	19.0
501.42413	44.0
502.27985	29.0
503.33713	22.0
503.41748	97.0
505.37311	29.0
505.42072	22.0
518.28418	33.0
518.61749	21.0
519.34082	48.0
519.39355	18.0
520.38629	20.0
521.21771	16.0
521.29456	23.0
521.33508	44.0
521.42041	159.0
521.4834	16.0
521.55054	31.0
521.96576	28.0
522.24664	25.0
522.42999	262.0
522.83966	24.0
523.2934	24.0
523.41205	26.0
524.40289	32.0
524.43524	20.0
525.30438	37.0
582.2807	26.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IPN
PEPMASS=521.418138
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 86.1076; sirius atomic difference: 4C, 16H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IPN
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IPN
SCANS=2998
ADDUCT=[M+H]+
EXACTMASS=520.4108384900001
FORMULA=N/A
SPLASH=splash10-00xr-0238690000-2f5c7a0e34574be3c6b3
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
83.08731	33.0
121.10006	29.0
123.04091	31.0
165.16479	37.0
185.12917	33.0
189.16087	51.0
198.86098	23.0
222.23785	22.0
227.13226	34.0
227.2645	18.0
241.14359	28.0
246.22682	28.0
261.18924	26.0
269.10849	22.0
279.23117	50.0
289.21884	30.0
304.27359	21.0
312.2767	29.0
315.23569	36.0
319.29495	29.0
319.8096	32.0
329.28284	46.0
335.29575	22.0
340.12735	27.0
343.21878	36.0
343.56674	17.0
344.24594	31.0
347.29276	84.0
366.92816	36.0
369.28571	35.0
371.28784	26.0
373.26111	36.0
388.29221	50.0
389.34641	36.0
397.14786	24.0
402.85712	19.0
403.18655	28.0
403.31036	25.0
407.18936	59.0
417.33249	27.0
423.36865	17.0
446.94275	21.0
449.3436	18.0
459.14615	24.0
460.23251	39.0
463.15707	28.0
463.78464	26.0
468.34534	25.0
473.81287	20.0
475.37601	21.0
476.3819	17.0
484.31702	21.0
485.36325	16.0
496.8996	16.0
497.82559	20.0
502.40271	22.0
503.40988	25.0
504.4198	41.0
518.40808	50.0
519.36328	47.0
519.39825	63.0
520.29913	33.0
521.28845	20.0
521.33887	71.0
521.42297	188.0
522.29077	24.0
522.42218	44.0
523.43103	23.0
524.49823	19.0
525.37067	18.0
526.09845	24.0
829.43512	16.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IPO
PEPMASS=521.418114
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 86.1076; sirius atomic difference: 4C, 16H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IPO
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IPO
SCANS=2999
ADDUCT=[M+H]+
EXACTMASS=520.41081365
FORMULA=N/A
SPLASH=splash10-00fr-0366790000-868d775bb79c15653de3
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
83.08498	47.0
112.11487	32.0
123.11768	70.0
125.09496	21.0
148.11664	26.0
151.11284	34.0
161.13509	20.0
165.44032	28.0
177.12935	27.0
189.16422	45.0
190.16779	39.0
203.14748	41.0
207.1855	56.0
212.0089	34.0
221.10364	28.0
221.15396	27.0
225.18068	30.0
231.1844	35.0
231.95361	25.0
240.09058	23.0
263.28064	33.0
265.94296	21.0
279.23328	118.0
280.23099	19.0
282.19171	34.0
287.92667	17.0
289.17807	19.0
320.00003	20.0
328.86844	30.0
329.2793	26.0
340.81985	43.0
342.2851	30.0
343.22119	28.0
345.29437	32.0
346.2536	22.0
346.85953	27.0
347.29239	52.0
348.29422	37.0
359.26425	20.0
363.16452	48.0
371.27841	27.0
372.25848	25.0
372.302	22.0
372.51785	43.0
384.17831	28.0
389.93112	31.0
390.33524	34.0
401.19308	33.0
401.23233	27.0
402.33649	26.0
403.78339	32.0
439.20496	33.0
439.28531	32.0
449.32779	24.0
458.3588	35.0
459.12646	18.0
460.21613	22.0
468.38556	45.0
473.36148	20.0
475.38086	143.0
476.17654	29.0
481.30081	33.0
483.38028	25.0
484.37924	33.0
485.32059	24.0
485.36902	28.0
501.37524	24.0
503.40771	84.0
504.41455	30.0
504.74905	32.0
519.35736	40.0
519.40662	21.0
521.31403	48.0
521.35376	28.0
521.42188	308.0
522.26312	30.0
522.42407	74.0
523.24982	50.0
523.4223	42.0
540.33954	19.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IPP
PEPMASS=521.418228
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 86.1077; sirius atomic difference: 6C, 14H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IPP
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IPP
SCANS=3000
ADDUCT=[M+H]+
EXACTMASS=520.41092758
FORMULA=N/A
SPLASH=splash10-00di-0456890000-8ffbb2a7e1af02211757
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
81.07292	36.0
99.08089	39.0
106.65257	22.0
109.10633	46.0
111.07944	35.0
117.06859	27.0
122.10638	34.0
128.04355	28.0
137.05711	39.0
139.11177	96.0
140.0674	47.0
140.10669	22.0
143.75198	38.0
144.03323	24.0
147.08075	32.0
148.26457	28.0
149.13208	35.0
155.10686	43.0
162.14046	18.0
164.14856	23.0
166.1259	54.0
171.11682	24.0
173.09433	26.0
175.14516	36.0
177.12593	37.0
179.14174	79.0
184.1283	26.0
189.12814	21.0
189.16556	146.0
195.12366	40.0
199.11104	33.0
201.16249	17.0
207.17014	59.0
215.18425	27.0
218.20366	25.0
220.21632	33.0
221.18994	52.0
223.14619	29.0
225.20366	30.0
225.97136	41.0
228.56131	21.0
229.18987	29.0
231.17525	23.0
235.15715	38.0
236.24231	27.0
241.07942	36.0
243.43747	18.0
244.15167	33.0
245.18576	30.0
245.22469	47.0
246.2263	26.0
247.20688	35.0
254.17477	28.0
254.97142	30.0
255.21086	33.0
256.04822	31.0
259.20255	22.0
261.22125	42.0
263.24051	34.0
267.14865	20.0
273.21317	22.0
279.20328	37.0
279.23004	98.0
280.23581	72.0
287.12994	34.0
293.22293	18.0
302.21924	17.0
303.20117	32.0
305.27048	29.0
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315.23862	29.0
317.28873	32.0
319.27682	26.0
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325.19412	28.0
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331.2059	19.0
331.30707	24.0
333.26791	28.0
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340.25235	43.0
343.25684	70.0
345.27289	37.0
347.25201	32.0
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353.24786	37.0
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365.09857	22.0
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383.15161	33.0
384.27399	31.0
387.27634	22.0
387.30426	25.0
388.32443	52.0
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390.27917	24.0
390.34177	51.0
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403.22928	28.0
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407.31256	38.0
407.37512	20.0
421.2124	37.0
439.39932	33.0
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444.36658	31.0
447.29367	32.0
447.34064	32.0
447.37881	26.0
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463.33618	17.0
465.29095	31.0
466.37402	31.0
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469.34894	21.0
469.41562	33.0
469.65375	52.0
470.33835	27.0
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474.17752	18.0
475.32999	27.0
475.38669	19.0
475.73523	59.0
476.28122	32.0
476.37955	43.0
477.39905	90.0
478.39578	45.0
479.22913	27.0
479.39801	17.0
482.32935	29.0
484.353	29.0
485.18417	25.0
485.36298	146.0
485.4194	26.0
486.33035	39.0
486.39288	22.0
487.02936	33.0
487.36981	70.0
487.42484	25.0
487.91302	19.0
488.2702	20.0
500.37308	22.0
501.2908	36.0
501.38177	58.0
502.3978	23.0
503.37305	122.0
503.42538	19.0
505.3931	44.0
518.32977	47.0
518.43579	30.0
519.20831	26.0
519.36133	202.0
520.31537	25.0
520.38379	122.0
521.36572	166.0
521.4231	317.0
522.31445	32.0
522.38409	111.0
522.42133	307.0
522.59558	17.0
523.24158	22.0
523.29712	21.0
523.34283	52.0
523.43573	121.0
523.59833	25.0
524.35217	35.0
524.39392	25.0
525.34076	20.0
525.42792	28.0
525.47504	37.0
583.25989	21.0
818.6698	35.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IPQ
PEPMASS=521.418264
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 86.1078; sirius atomic difference: 6C, 14H; buddy atomic difference: 6C, 14H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IPQ
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IPQ
SCANS=3001
ADDUCT=[M+H]+
EXACTMASS=520.41096398
FORMULA=N/A
SPLASH=splash10-01ot-0369640000-f0b0d08f7143692df62a
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
97.06539	35.0
121.05722	25.0
123.11587	29.0
137.13164	34.0
167.00867	55.0
206.94145	42.0
244.84821	29.0
249.21956	51.0
262.91733	40.0
293.18127	25.0
294.88391	28.0
297.245	18.0
323.11075	37.0
329.2814	24.0
330.27628	30.0
345.15262	40.0
345.24054	24.0
347.29721	40.0
348.29459	22.0
361.25592	18.0
373.27112	31.0
378.27496	38.0
383.03882	22.0
387.27863	21.0
431.35971	18.0
433.18707	25.0
437.33646	29.0
443.9043	23.0
460.05988	41.0
473.36612	32.0
479.17667	20.0
485.35532	42.0
488.37146	16.0
504.42474	20.0
519.32764	29.0
519.40033	32.0
519.43225	30.0
522.41394	54.0
533.99536	22.0
647.10516	23.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IPR
PEPMASS=521.418263
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 86.1078; sirius atomic difference: 4C, 16H; buddy atomic difference: 6C, 14H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IPR
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IPR
SCANS=3002
ADDUCT=[M+H]+
EXACTMASS=520.41096269
FORMULA=N/A
SPLASH=splash10-00di-0134490000-a8b240d47545aa09c637
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
137.13103	43.0
139.11	45.0
155.09865	39.0
161.13298	29.0
183.11043	21.0
189.16357	40.0
191.00134	18.0
207.1732	24.0
214.04256	28.0
216.1857	28.0
221.15268	29.0
221.19177	28.0
223.16757	39.0
235.08362	34.0
241.13637	23.0
243.20757	24.0
249.22064	27.0
261.22531	32.0
279.22934	50.0
281.2883	17.0
297.20728	21.0
299.08569	25.0
305.28143	46.0
309.20639	32.0
315.10236	32.0
329.2865	33.0
337.23819	35.0
343.20779	27.0
344.23904	21.0
345.27866	66.0
347.29407	86.0
348.29904	29.0
369.27481	34.0
376.46991	37.0
377.2597	32.0
396.06174	33.0
406.4371	50.0
427.43991	16.0
432.28262	39.0
438.74448	19.0
441.3576	22.0
444.15585	38.0
449.32617	26.0
450.36627	25.0
453.06241	37.0
454.10898	29.0
459.36423	16.0
474.16998	36.0
475.37415	39.0
477.32474	29.0
483.36426	30.0
485.31329	19.0
485.38074	24.0
486.36655	28.0
503.34204	18.0
504.39493	38.0
505.34528	24.0
513.52289	16.0
519.26465	25.0
519.33759	25.0
520.27997	17.0
520.33148	29.0
520.39496	27.0
521.16772	33.0
521.2912	24.0
521.35199	104.0
521.41907	225.0
522.26038	32.0
522.35284	20.0
522.44232	147.0
522.59723	49.0
523.1463	25.0
523.2218	29.0
523.32831	24.0
523.35468	32.0
523.43311	30.0
523.6062	34.0
527.46222	16.0
539.47681	29.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IPS
PEPMASS=521.418201
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 86.1077; sirius atomic difference: 6C, 14H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IPS
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IPS
SCANS=3003
ADDUCT=[M+H]+
EXACTMASS=520.41090082
FORMULA=N/A
SPLASH=splash10-00di-0345590000-e5afedba24abd4523135
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
83.08666	35.0
84.56908	19.0
119.0836	24.0
123.11745	30.0
133.09982	30.0
135.04424	48.0
135.11902	21.0
140.10695	35.0
153.09013	20.0
163.14966	31.0
169.11783	21.0
171.12265	34.0
173.08894	36.0
175.14314	25.0
184.05812	20.0
185.98874	24.0
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191.1398	35.0
194.13303	26.0
197.18675	39.0
202.04269	34.0
202.12936	24.0
205.19904	22.0
207.16936	68.0
208.18571	22.0
213.16162	57.0
217.16032	22.0
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221.13377	29.0
223.02141	24.0
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261.18362	25.0
262.17838	29.0
263.13345	26.0
272.53735	31.0
273.9162	24.0
277.22678	28.0
277.29623	38.0
279.21399	30.0
279.24097	16.0
283.22418	40.0
305.25824	33.0
310.21344	27.0
311.2392	42.0
312.83826	19.0
321.20798	30.0
328.26706	21.0
329.28217	37.0
330.25903	16.0
331.25967	27.0
335.16687	30.0
340.24365	18.0
343.21729	35.0
344.83621	25.0
345.28912	38.0
347.26572	21.0
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352.22397	32.0
358.28555	47.0
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365.17181	46.0
365.20255	27.0
368.6041	26.0
373.28665	36.0
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376.26053	28.0
385.3121	30.0
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403.28403	28.0
405.29718	22.0
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425.83896	40.0
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447.38696	32.0
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455.35394	29.0
457.20767	33.0
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461.29761	20.0
462.2056	34.0
465.3407	26.0
466.76758	27.0
467.35513	26.0
468.35229	18.0
473.36398	27.0
476.38345	60.0
478.10504	17.0
483.26382	30.0
483.30774	31.0
485.35651	72.0
486.36984	22.0
487.40179	39.0
489.36557	28.0
501.37064	17.0
502.33301	28.0
503.36847	61.0
503.4097	66.0
504.21262	20.0
504.33258	35.0
514.16766	22.0
518.35406	25.0
519.27838	21.0
519.33337	50.0
519.4046	119.0
520.32263	29.0
521.25098	24.0
521.28662	96.0
521.34918	64.0
521.41925	396.0
522.29205	31.0
522.35492	28.0
522.42517	120.0
522.5885	24.0
523.28552	60.0
523.36432	48.0
523.42883	82.0
524.13025	24.0
524.20636	21.0
525.31268	37.0
527.33942	21.0
598.68835	25.0
1319.81775	16.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IPT
PEPMASS=521.418382
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 86.1079; sirius atomic difference: 4C, 16H; buddy atomic difference: 6C, 14H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IPT
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IPT
SCANS=3004
ADDUCT=[M+H]+
EXACTMASS=520.4110824100001
FORMULA=N/A
SPLASH=splash10-00di-0347980000-3e210f41d2a0739d74bf
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
109.0581	55.0
110.1033	26.0
141.09038	37.0
148.11902	36.0
189.16005	31.0
203.12457	37.0
207.17346	33.0
253.07387	28.0
271.94647	29.0
279.13791	23.0
283.26392	28.0
297.15576	29.0
306.06509	27.0
321.23407	26.0
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345.22528	56.0
347.29434	29.0
358.32416	28.0
369.27762	29.0
372.22733	36.0
388.31042	41.0
391.27295	20.0
394.85751	29.0
400.75421	23.0
414.74405	17.0
416.73798	26.0
416.81271	29.0
433.30002	19.0
455.66058	24.0
456.00864	27.0
465.39471	20.0
467.34286	20.0
468.38995	32.0
474.22903	35.0
477.25629	26.0
478.37683	32.0
479.20038	23.0
483.40408	32.0
485.30798	20.0
486.40714	27.0
507.41699	34.0
519.41138	22.0
519.78601	27.0
521.24249	30.0
521.36859	44.0
521.4173	153.0
522.25854	19.0
522.38611	45.0
524.18927	27.0
525.34796	19.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IPU
PEPMASS=521.418328
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 86.1078; sirius atomic difference: 4C, 16H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IPU
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IPU
SCANS=3005
ADDUCT=[M+H]+
EXACTMASS=520.41102816
FORMULA=N/A
SPLASH=splash10-00di-0324390000-85837108e45226c8c18b
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
98.10747	31.0
99.07674	40.0
107.26067	42.0
109.10215	42.0
111.12187	34.0
112.11904	34.0
115.04032	31.0
115.07909	46.0
119.08312	23.0
121.10333	22.0
123.1186	68.0
125.09674	23.0
133.09933	19.0
135.00755	32.0
135.11603	35.0
137.09749	22.0
139.11533	33.0
140.07281	33.0
151.15564	38.0
155.10898	37.0
163.1154	28.0
165.12335	25.0
165.16443	75.0
166.16467	30.0
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172.99458	26.0
179.01039	26.0
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186.06729	25.0
187.13091	44.0
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485.35065	37.0
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519.23706	49.0
519.32471	120.0
519.36664	109.0
519.39545	109.0
519.82526	24.0
520.20459	21.0
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520.40881	59.0
521.26093	50.0
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521.42139	1012.0
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523.30347	103.0
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524.32513	17.0
524.39667	33.0
530.12506	21.0
533.92822	33.0
534.9151	36.0
539.09119	33.0
539.36517	21.0
542.01086	28.0
569.34088	28.0
697.50842	19.0
1016.6778	21.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IPV
PEPMASS=521.418363
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 86.1079; sirius atomic difference: 6C, 14H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IPV
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IPV
SCANS=3006
ADDUCT=[M+H]+
EXACTMASS=520.41106319
FORMULA=N/A
SPLASH=splash10-0fk9-0757590000-1279f2b0fdb81b8beb25
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
79.19122	44.0
83.04887	33.0
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129.052	130.0
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133.09854	115.0
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145.10222	35.0
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159.11404	33.0
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186.13446	30.0
186.15717	32.0
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192.14355	22.0
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339.27051	43.0
342.5444	38.0
343.25873	86.0
344.30267	34.0
346.259	29.0
347.25375	24.0
347.29544	35.0
353.18488	47.0
354.28821	21.0
355.21484	21.0
355.26407	91.0
357.27008	53.0
357.31241	25.0
357.35867	26.0
358.28894	49.0
360.30356	25.0
361.24289	32.0
361.31647	32.0
362.32202	31.0
363.20264	42.0
363.30145	43.0
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364.2818	26.0
365.28885	30.0
367.30167	33.0
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373.33737	25.0
374.32272	51.0
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376.37802	54.0
377.26434	46.0
383.29373	30.0
385.30533	32.0
389.26532	24.0
389.33853	86.0
389.37292	29.0
390.32382	20.0
390.35834	50.0
390.77332	16.0
391.27808	57.0
391.35791	196.0
392.35815	53.0
393.2981	49.0
393.37903	39.0
394.3602	35.0
402.31476	25.0
403.35562	32.0
405.25516	54.0
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406.37701	43.0
407.26813	32.0
407.31088	107.0
407.38855	22.0
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419.31049	28.0
423.32208	18.0
425.35022	18.0
438.34528	22.0
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447.36832	37.0
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455.38843	33.0
456.38644	36.0
457.36176	17.0
457.40475	107.0
458.3588	30.0
459.25067	35.0
459.41354	26.0
465.37616	126.0
466.37445	31.0
467.39108	93.0
468.39481	75.0
469.39319	125.0
475.40601	25.0
478.29648	17.0
479.25284	42.0
480.25693	46.0
483.37079	69.0
483.40649	55.0
485.39563	140.0
486.39792	78.0
487.26614	26.0
487.36655	39.0
487.41238	64.0
489.36658	24.0
493.30017	35.0
500.39542	24.0
501.23459	25.0
501.39804	126.0
502.36002	20.0
502.40305	67.0
503.3147	65.0
503.40692	662.0
504.41724	237.0
505.28802	20.0
505.42349	30.0
518.34967	31.0
518.41132	109.0
519.40033	338.0
520.27887	27.0
520.32635	31.0
520.36572	55.0
520.42432	40.0
520.65955	24.0
520.83185	43.0
521.34137	28.0
521.42291	612.0
522.42358	197.0
522.60126	136.0
523.2796	49.0
523.33777	34.0
523.40594	69.0
523.43329	94.0
524.37433	38.0
524.44147	72.0
525.3064	25.0
525.35217	26.0
525.41962	19.0
537.42505	25.0
622.00909	24.0
681.32373	24.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IPW
PEPMASS=521.41833
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 86.1078; buddy atomic difference: 6C, 14H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IPW
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IPW
SCANS=3007
ADDUCT=[M+H]+
EXACTMASS=520.41103043
FORMULA=N/A
SPLASH=splash10-00di-0449770000-9a6c2ef4151beaa71b81
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
80.94806	28.0
99.0808	38.0
111.11839	56.0
122.5108	54.0
123.0801	33.0
130.95868	29.0
138.14	35.0
139.11594	53.0
149.13196	31.0
176.92978	35.0
189.12503	20.0
189.16325	28.0
205.16562	32.0
207.16998	63.0
222.8817	32.0
245.19035	29.0
257.96973	27.0
266.18814	24.0
280.23322	31.0
288.07187	33.0
288.74323	25.0
289.21109	19.0
293.1871	33.0
293.2486	27.0
313.12866	21.0
317.11002	28.0
317.15802	22.0
327.26999	24.0
328.27225	38.0
329.28976	22.0
333.17999	20.0
338.07153	23.0
341.24384	37.0
343.2168	23.0
343.26093	29.0
345.272	20.0
346.7041	19.0
347.29437	36.0
347.85098	18.0
348.0668	22.0
348.29639	100.0
369.30231	20.0
371.32889	34.0
373.30881	37.0
376.81955	18.0
389.28226	17.0
391.27725	34.0
392.29974	29.0
395.15866	34.0
399.36346	31.0
401.92203	25.0
403.28751	30.0
406.29935	37.0
423.20062	23.0
437.33273	28.0
437.76385	55.0
439.82388	36.0
443.28354	32.0
457.23618	21.0
458.20547	20.0
470.35913	30.0
476.3768	31.0
478.97589	32.0
481.29517	33.0
483.2691	23.0
483.30963	24.0
483.39386	48.0
485.38342	44.0
496.25299	27.0
518.19513	26.0
519.09119	18.0
519.33514	42.0
519.40674	50.0
519.44794	36.0
521.23279	54.0
521.29358	61.0
521.42395	233.0
522.39581	51.0
523.2699	24.0
523.38928	32.0
523.43738	33.0
882.47321	17.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IPX
PEPMASS=521.41845
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 86.1079; sirius atomic difference: 6C, 14H; buddy atomic difference: 6C, 14H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IPX
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IPX
SCANS=3008
ADDUCT=[M+H]+
EXACTMASS=520.41114952
FORMULA=N/A
SPLASH=splash10-05tk-0246950000-019b7c23f89bb556d8ca
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
80.94446	21.0
97.10146	36.0
111.11697	35.0
131.08691	45.0
133.0955	33.0
137.10689	27.0
139.10947	67.0
151.11295	41.0
151.15271	33.0
155.4101	21.0
163.15007	22.0
166.17053	29.0
189.16321	48.0
207.17302	137.0
209.20085	49.0
217.19061	31.0
223.16992	20.0
225.16127	36.0
226.21574	24.0
237.18465	34.0
243.17543	65.0
246.07446	21.0
253.13779	34.0
259.20865	31.0
270.98151	35.0
271.18701	19.0
273.18451	27.0
277.21497	22.0
278.21808	28.0
279.23245	50.0
280.23962	42.0
287.24301	27.0
289.22556	22.0
297.24506	36.0
308.19513	29.0
329.28162	66.0
330.28207	28.0
342.23923	40.0
343.22195	43.0
343.25662	30.0
345.27335	34.0
347.29651	291.0
347.37344	35.0
348.19724	32.0
348.30573	35.0
349.30798	28.0
351.83426	16.0
355.25934	40.0
356.25421	22.0
361.14948	24.0
361.31277	30.0
365.12006	20.0
365.30997	25.0
368.82977	23.0
369.28094	44.0
370.04788	27.0
375.34805	38.0
386.15695	30.0
387.28583	24.0
388.30029	17.0
389.92722	25.0
399.29578	35.0
402.29633	24.0
402.5325	33.0
406.97931	42.0
407.3327	53.0
410.25833	18.0
415.1441	24.0
428.31836	28.0
436.87576	36.0
439.36157	44.0
441.28598	18.0
449.28925	27.0
449.35568	33.0
450.2775	23.0
455.35168	30.0
457.36304	120.0
458.37143	31.0
459.37698	30.0
459.40848	35.0
460.35135	34.0
461.14609	22.0
462.367	35.0
467.35684	135.0
468.34784	114.0
473.3649	24.0
475.37518	45.0
476.39346	36.0
477.29761	20.0
477.38669	36.0
484.40005	46.0
485.25119	26.0
485.32303	72.0
485.36203	104.0
487.26614	33.0
487.34241	25.0
487.37384	44.0
487.42889	42.0
488.38318	28.0
499.32779	19.0
501.40387	24.0
502.40829	16.0
503.39093	75.0
504.38867	54.0
505.29004	28.0
518.34082	30.0
518.37115	44.0
519.26746	28.0
519.31232	46.0
520.37189	43.0
521.22705	31.0
521.31439	27.0
521.37	68.0
521.42175	135.0
522.42145	58.0
522.58521	72.0
523.32495	34.0
523.50763	30.0
523.6012	24.0
524.19812	34.0
524.23645	23.0
524.28577	22.0
525.31219	34.0
525.67444	18.0
1027.72864	35.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IPY
PEPMASS=521.418511
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 86.108; sirius atomic difference: 6C, 14H; buddy atomic difference: 6C, 14H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IPY
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IPY
SCANS=3009
ADDUCT=[M+H]+
EXACTMASS=520.41121056
FORMULA=N/A
SPLASH=splash10-00di-0448890000-5bd808768d7715108399
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
85.09832	25.0
112.11501	43.0
113.05968	33.0
119.08243	32.0
121.10047	46.0
123.11271	31.0
139.09949	40.0
143.00285	21.0
144.93434	21.0
207.1691	63.0
209.22614	26.0
231.16721	31.0
243.20557	34.0
261.18088	26.0
277.13879	17.0
279.23233	30.0
288.77924	35.0
309.04874	22.0
324.78235	38.0
329.29001	25.0
337.96362	22.0
339.22998	24.0
343.23187	47.0
343.29718	26.0
345.68997	37.0
347.29263	52.0
353.25653	34.0
367.30145	30.0
373.27939	28.0
378.19623	25.0
399.3613	38.0
401.30896	49.0
409.23553	32.0
418.78629	16.0
421.18201	28.0
424.53525	35.0
425.33997	19.0
432.76102	24.0
433.2157	31.0
442.81317	34.0
443.79367	44.0
458.40955	29.0
465.34027	20.0
468.34692	20.0
474.16882	21.0
475.38126	26.0
480.80658	36.0
481.18427	21.0
506.39383	33.0
519.13086	27.0
519.20105	43.0
519.36792	26.0
519.4234	31.0
521.32837	58.0
521.4234	204.0
522.41931	33.0
522.60345	24.0
523.29028	24.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IPZ
PEPMASS=521.41857
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 86.1081; buddy atomic difference: 6C, 14H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IPZ
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IPZ
SCANS=3010
ADDUCT=[M+H]+
EXACTMASS=520.41126966
FORMULA=N/A
SPLASH=splash10-00dj-0346390000-8e2f54fdaa36db697888
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
80.95035	33.0
93.06852	29.0
109.10298	36.0
116.30778	79.0
125.09227	35.0
134.99846	22.0
156.99962	48.0
163.11769	42.0
169.1033	36.0
225.16133	22.0
231.20689	23.0
248.88011	26.0
254.97527	29.0
264.92566	38.0
279.22632	21.0
280.23291	41.0
290.21182	27.0
297.16556	19.0
297.23755	29.0
298.81281	30.0
299.23682	30.0
309.3165	30.0
329.28177	33.0
331.30701	36.0
337.18866	23.0
347.29324	171.0
354.28088	34.0
365.28656	44.0
383.24753	32.0
385.32498	21.0
387.0791	19.0
388.77454	23.0
391.19403	34.0
395.13834	23.0
401.26843	30.0
420.2991	16.0
454.84387	31.0
455.12415	34.0
467.38373	28.0
471.74887	34.0
476.36005	26.0
483.21494	23.0
485.37497	23.0
486.36685	29.0
493.28464	21.0
500.29248	19.0
503.41211	30.0
511.76666	17.0
519.38123	20.0
519.39832	28.0
521.32153	40.0
521.34955	51.0
521.41876	150.0
521.55743	20.0
522.10712	21.0
522.3833	23.0
522.4165	54.0
522.60596	26.0
523.302	26.0
523.42413	61.0
523.58911	21.0
524.36884	34.0
525.29578	19.0
527.03198	36.0
836.13763	36.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IQ0
PEPMASS=521.418583
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 86.1081; buddy atomic difference: 6C, 14H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IQ0
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IQ0
SCANS=3011
ADDUCT=[M+H]+
EXACTMASS=520.41128252
FORMULA=N/A
SPLASH=splash10-00di-0314390000-cf98a1f88007d66c5de8
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
97.09862	32.0
107.96414	31.0
111.11817	46.0
133.10173	31.0
135.11417	33.0
141.09332	20.0
159.11896	32.0
173.12482	39.0
177.16595	28.0
190.16534	35.0
193.19904	33.0
195.14206	43.0
203.17604	33.0
207.16907	38.0
245.06911	26.0
245.2274	40.0
259.17297	32.0
290.98361	23.0
297.24875	30.0
313.25543	23.0
329.28369	18.0
332.99521	23.0
340.30295	20.0
342.72327	18.0
343.21857	66.0
345.23956	18.0
347.29492	84.0
348.28729	29.0
350.56116	17.0
353.21719	34.0
372.75562	29.0
374.27109	20.0
387.29819	36.0
393.27658	26.0
395.16638	35.0
405.29904	22.0
406.84824	31.0
407.18765	33.0
437.33109	47.0
444.35144	20.0
449.2926	28.0
461.32568	18.0
461.53815	16.0
473.1991	53.0
475.19943	32.0
477.88873	16.0
483.38361	21.0
485.41763	32.0
495.30579	32.0
501.38239	57.0
503.41602	24.0
504.40967	56.0
518.25653	22.0
519.24933	19.0
520.37854	63.0
520.59479	34.0
520.78784	35.0
521.27588	19.0
521.35059	75.0
521.41357	328.0
522.36139	30.0
522.43396	83.0
522.59741	55.0
523.26282	47.0
523.44537	29.0
524.3009	39.0
525.42377	20.0
525.60358	29.0
745.67242	37.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IQ1
PEPMASS=521.418641
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 86.1081; sirius atomic difference: 6C, 14H; buddy atomic difference: 6C, 14H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IQ1
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IQ1
SCANS=3012
ADDUCT=[M+H]+
EXACTMASS=520.4113407
FORMULA=N/A
SPLASH=splash10-00fs-2367490000-b0bd08421060acd33346
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
80.94579	29.0
82.57958	28.0
87.04268	30.0
93.06882	22.0
97.0974	27.0
135.11377	21.0
150.9691	25.0
151.10634	45.0
153.12843	36.0
155.10326	28.0
193.15411	25.0
205.19351	46.0
208.99785	35.0
236.82735	45.0
241.15459	19.0
243.17	34.0
252.19276	29.0
277.21725	32.0
279.23471	72.0
295.22348	26.0
299.25378	38.0
328.27173	57.0
329.28662	31.0
343.21445	19.0
345.24084	31.0
347.29346	111.0
348.28937	47.0
362.74597	28.0
373.311	25.0
388.31946	17.0
391.24234	22.0
405.02817	26.0
445.33566	28.0
455.38889	19.0
457.34918	24.0
461.22473	23.0
465.38235	26.0
475.38663	25.0
484.229	23.0
485.40454	33.0
501.30484	23.0
503.40503	25.0
507.41895	22.0
517.88556	48.0
521.32275	34.0
521.41992	136.0
522.32568	27.0
522.42169	68.0
524.21729	35.0
524.31232	16.0
525.32965	29.0
525.44482	33.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IQ2
PEPMASS=521.418677
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 86.1082; sirius atomic difference: 4C, 16H; buddy atomic difference: 6C, 14H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IQ2
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IQ2
SCANS=3013
ADDUCT=[M+H]+
EXACTMASS=520.41137666
FORMULA=N/A
SPLASH=splash10-00di-0134490000-2f3c601986f3084742fe
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
137.09724	22.0
147.12167	35.0
151.10526	29.0
184.07535	20.0
189.15999	33.0
199.06322	23.0
207.17114	60.0
239.01901	31.0
239.12189	23.0
243.13167	23.0
244.18256	32.0
249.17261	26.0
253.16121	16.0
257.03064	31.0
258.99216	38.0
259.09378	16.0
266.88898	22.0
287.23666	32.0
296.19858	30.0
303.23083	30.0
329.28305	35.0
339.16229	35.0
347.28909	75.0
350.9581	19.0
353.13806	37.0
353.21143	35.0
359.21716	17.0
361.16843	32.0
362.13089	25.0
367.29794	26.0
373.26038	33.0
377.26962	24.0
387.20312	25.0
405.29019	40.0
411.97293	19.0
415.28418	25.0
429.3287	21.0
431.2168	23.0
447.276	28.0
457.86139	33.0
458.29266	31.0
461.33163	23.0
468.39899	38.0
469.24988	27.0
476.32266	32.0
479.29636	26.0
484.23312	24.0
485.10526	17.0
485.28354	38.0
485.37067	17.0
496.31229	22.0
503.36139	33.0
503.40805	45.0
504.41772	20.0
505.28839	41.0
518.33313	23.0
519.09509	21.0
519.15192	25.0
519.27124	25.0
519.37115	58.0
519.56885	22.0
520.36969	25.0
520.41199	21.0
521.27325	36.0
521.35278	48.0
521.42627	218.0
522.33466	20.0
522.4212	57.0
523.31635	56.0
523.35248	51.0
523.41772	74.0
524.30615	22.0
525.31293	23.0
525.42053	23.0
1170.89001	23.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IQ3
PEPMASS=521.418602
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 86.1081; buddy atomic difference: 6C, 14H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IQ3
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IQ3
SCANS=3014
ADDUCT=[M+H]+
EXACTMASS=520.41130179
FORMULA=N/A
SPLASH=splash10-00di-0022290000-814e75bbf337995365d4
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
80.94945	38.0
88.91241	50.0
95.08568	35.0
101.05432	21.0
131.08182	26.0
139.10995	25.0
147.11963	26.0
189.16081	75.0
203.18214	21.0
207.13568	21.0
223.05264	22.0
228.99373	31.0
234.16573	45.0
243.07889	35.0
247.14853	42.0
254.77689	27.0
264.0036	18.0
274.86877	36.0
277.22131	20.0
279.24045	33.0
281.23663	27.0
309.01581	24.0
311.27744	23.0
319.22418	26.0
327.22665	26.0
329.27866	23.0
345.23575	26.0
347.29602	60.0
351.26093	31.0
355.25711	31.0
364.19147	33.0
374.28583	18.0
374.89948	23.0
375.56747	34.0
376.10037	22.0
381.28241	16.0
389.23798	38.0
391.27347	22.0
392.26703	20.0
420.35342	23.0
444.60092	36.0
448.22253	28.0
449.37207	36.0
451.08136	39.0
455.35324	18.0
459.36703	19.0
467.38321	17.0
471.34177	29.0
473.28494	47.0
475.94345	25.0
476.37497	28.0
480.66092	28.0
501.38431	22.0
503.39273	37.0
503.42908	34.0
505.24985	31.0
518.26965	29.0
519.11359	29.0
519.36218	21.0
519.39673	26.0
519.8197	42.0
520.37952	27.0
521.05634	30.0
521.29443	25.0
521.3407	94.0
521.42651	361.0
522.32758	26.0
522.36328	53.0
522.42456	90.0
522.60095	57.0
522.81653	42.0
523.28485	24.0
523.3233	33.0
523.3869	17.0
523.60089	33.0
523.66589	32.0
523.72894	48.0
523.98889	68.0
524.13721	39.0
524.32672	72.0
524.60675	26.0
525.27112	24.0
525.64117	31.0
526.35638	16.0
533.46228	36.0
550.31427	32.0
774.49872	28.0
1016.66907	18.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IQ4
PEPMASS=521.418607
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 86.1081; sirius atomic difference: -4C, 10H, 1B, 7N, 1O; buddy atomic difference: 6C, 14H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IQ4
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IQ4
SCANS=3015
ADDUCT=[M+H]+
EXACTMASS=520.41130737
FORMULA=N/A
SPLASH=splash10-00tb-0457960000-91502e42f2246a8d8130
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
106.3978	24.0
123.52369	20.0
133.1012	23.0
137.09656	38.0
148.08159	39.0
149.13527	39.0
158.96315	22.0
167.10033	24.0
184.88388	40.0
203.12608	40.0
207.13618	25.0
208.17018	21.0
231.20378	16.0
233.18539	34.0
237.10345	30.0
251.19525	37.0
261.18268	20.0
267.20236	36.0
279.23587	23.0
282.27429	24.0
283.1709	28.0
296.89325	24.0
308.87766	16.0
313.24503	18.0
317.29886	45.0
319.29404	31.0
325.89734	18.0
329.28143	29.0
341.24127	28.0
345.27542	24.0
346.2886	32.0
347.29138	84.0
348.25458	50.0
348.29691	29.0
390.89307	34.0
403.33899	23.0
406.29282	26.0
407.30939	27.0
409.28787	35.0
441.3681	37.0
457.37305	33.0
462.24753	19.0
462.67413	30.0
467.35254	47.0
468.31909	21.0
475.37054	93.0
485.3606	75.0
486.3707	25.0
487.32349	24.0
487.3718	27.0
502.40909	19.0
518.34338	21.0
519.3501	20.0
520.41302	27.0
521.35321	28.0
521.42346	113.0
522.2511	19.0
522.39545	31.0
522.60333	16.0
523.43811	24.0
523.59161	17.0
525.3111	29.0
673.16437	26.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IQ5
PEPMASS=521.418602
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 86.1081; sirius atomic difference: 6C, 14H; buddy atomic difference: 6C, 14H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IQ5
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IQ5
SCANS=3016
ADDUCT=[M+H]+
EXACTMASS=520.4113019
FORMULA=N/A
SPLASH=splash10-00di-0226590000-43a6f2425735fa3978c1
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
109.09435	40.0
112.11587	21.0
133.09845	40.0
141.12291	28.0
163.1479	34.0
171.10918	23.0
177.16205	29.0
185.13423	20.0
189.00426	24.0
189.16331	34.0
195.14009	20.0
198.13632	54.0
220.0007	25.0
237.1788	28.0
238.13654	42.0
248.16968	20.0
265.10663	27.0
273.12592	16.0
279.11401	29.0
279.23035	61.0
281.23166	39.0
311.27307	36.0
321.23087	21.0
321.28458	23.0
322.24054	24.0
323.14337	32.0
329.29056	36.0
335.14316	38.0
345.24948	30.0
345.28094	33.0
347.29065	126.0
347.3385	47.0
348.2681	33.0
348.30252	34.0
348.33984	42.0
351.27029	20.0
364.28506	55.0
365.30872	26.0
371.24643	20.0
382.7728	31.0
383.29779	23.0
385.29913	29.0
393.29147	21.0
393.7677	33.0
400.16779	35.0
403.1282	21.0
405.30118	45.0
407.30396	20.0
415.73087	30.0
423.2825	25.0
423.34277	32.0
431.78458	42.0
440.37363	27.0
454.19809	25.0
463.23505	29.0
467.30762	16.0
467.39603	64.0
468.39285	24.0
470.77136	37.0
473.05951	38.0
475.39142	20.0
476.40729	34.0
478.19257	31.0
481.72845	17.0
485.3696	46.0
486.36627	22.0
490.34888	24.0
492.84674	30.0
502.39807	28.0
503.41241	61.0
504.27869	26.0
505.3707	35.0
518.2489	18.0
518.29425	22.0
518.65771	35.0
519.2821	28.0
519.32159	42.0
519.37866	17.0
520.44019	35.0
521.31708	31.0
521.35333	65.0
521.42017	350.0
522.31421	32.0
522.41528	109.0
522.58881	34.0
523.1684	19.0
523.38739	23.0
523.44562	31.0
525.02295	34.0
525.29578	22.0
525.39935	19.0
633.40759	25.0
695.42676	18.0
774.508	25.0
775.00159	16.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IQ6
PEPMASS=521.418626
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 86.1081; sirius atomic difference: 6C, 14H; buddy atomic difference: 6C, 14H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IQ6
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IQ6
SCANS=3017
ADDUCT=[M+H]+
EXACTMASS=520.41132563
FORMULA=N/A
SPLASH=splash10-00di-0446490000-869c992cb15bcff54b86
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
81.06955	36.0
85.0659	32.0
93.06958	22.0
97.1028	59.0
109.10136	92.0
111.07977	42.0
117.06905	27.0
117.731	17.0
119.08772	53.0
123.0787	22.0
123.1159	23.0
125.27416	39.0
133.10178	19.0
135.08003	32.0
135.11307	20.0
137.09767	29.0
139.11746	39.0
147.11708	71.0
149.13187	51.0
151.07571	41.0
151.11485	25.0
155.1498	28.0
159.11435	52.0
163.07684	31.0
164.14952	50.0
165.16112	25.0
171.09602	44.0
171.1165	38.0
173.0955	35.0
177.16562	28.0
179.06909	34.0
179.14713	19.0
179.18501	28.0
180.14714	36.0
183.11458	38.0
189.10783	21.0
189.16144	141.0
190.16707	47.0
192.18272	25.0
201.13235	23.0
205.18887	31.0
206.89835	25.0
207.14363	40.0
207.17387	213.0
208.17845	18.0
209.17847	41.0
213.16473	41.0
215.18272	22.0
219.14194	30.0
219.20422	46.0
221.18259	23.0
222.1124	38.0
230.16605	29.0
231.1418	52.0
235.21046	34.0
236.17511	28.0
238.66431	23.0
239.11777	16.0
245.01492	28.0
245.19643	35.0
245.24239	27.0
249.18404	43.0
251.18816	24.0
259.12579	22.0
259.91589	20.0
264.21234	36.0
267.23593	26.0
276.27692	26.0
277.20862	19.0
279.23199	133.0
280.23404	59.0
281.22192	42.0
294.1825	28.0
296.23969	24.0
301.2952	50.0
305.24826	18.0
305.91821	20.0
308.48999	22.0
309.22183	28.0
311.24203	41.0
311.27673	27.0
313.26154	26.0
319.26523	54.0
321.22989	19.0
326.24985	34.0
329.28296	78.0
333.2084	27.0
335.15036	36.0
335.24149	29.0
338.1987	36.0
341.29156	28.0
342.29196	30.0
343.26364	22.0
345.23355	47.0
347.22852	25.0
347.293	530.0
348.29858	195.0
355.267	77.0
357.27969	31.0
359.29468	29.0
362.28314	24.0
363.28696	30.0
363.34091	40.0
365.30988	58.0
366.31033	49.0
377.26749	23.0
377.32974	25.0
379.29263	38.0
381.33636	41.0
385.30911	37.0
386.31918	34.0
388.26556	29.0
389.29398	23.0
391.28406	63.0
400.29218	19.0
406.29892	28.0
407.18912	23.0
420.36008	26.0
427.36221	38.0
434.27591	20.0
439.34714	20.0
443.38391	24.0
445.31885	34.0
449.28696	23.0
457.01724	27.0
457.32062	20.0
457.3584	17.0
465.39676	30.0
466.37305	26.0
467.35657	60.0
468.38947	19.0
469.358	34.0
469.3927	20.0
471.39359	42.0
473.25797	28.0
474.17413	18.0
475.38531	90.0
476.22586	32.0
476.38315	28.0
477.29208	27.0
477.41208	32.0
478.2644	29.0
478.38196	36.0
483.30405	33.0
483.38412	43.0
484.30289	30.0
485.35742	112.0
486.3862	33.0
486.82001	42.0
487.34747	19.0
488.42535	33.0
492.41455	22.0
495.33316	40.0
498.26566	28.0
499.33185	22.0
500.38092	35.0
501.23474	42.0
501.38785	79.0
502.41257	25.0
503.33646	21.0
503.38809	38.0
503.41806	90.0
504.19971	41.0
504.34503	25.0
504.38626	63.0
505.42032	46.0
505.54633	45.0
507.42581	20.0
518.38409	61.0
519.14886	48.0
519.30933	18.0
519.37714	136.0
520.37964	80.0
521.22015	33.0
521.28882	35.0
521.33624	43.0
521.42218	941.0
522.27271	44.0
522.36688	60.0
522.42596	488.0
522.50873	37.0
522.59314	29.0
523.25665	19.0
523.29285	28.0
523.36505	71.0
523.41644	119.0
523.61273	24.0
524.34882	24.0
524.41791	29.0
525.34589	21.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IQ7
PEPMASS=521.418668
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 86.1082; sirius atomic difference: 6C, 14H; buddy atomic difference: 6C, 14H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IQ7
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IQ7
SCANS=3018
ADDUCT=[M+H]+
EXACTMASS=520.41136836
FORMULA=N/A
SPLASH=splash10-00di-1447490000-b6c1dda8dba3edf372a0
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
81.06833	36.0
82.06397	29.0
83.08639	33.0
97.10246	42.0
113.36762	31.0
117.99771	31.0
123.11672	28.0
123.69352	77.0
133.09816	84.0
135.11479	32.0
139.11044	42.0
142.93768	23.0
143.10805	18.0
157.1008	36.0
161.13638	32.0
163.14587	37.0
175.03757	26.0
189.1617	28.0
195.09961	27.0
207.17393	25.0
209.19595	43.0
213.04469	27.0
221.15941	48.0
225.04077	25.0
237.21704	26.0
239.16812	37.0
241.0807	22.0
246.23183	25.0
261.1853	24.0
265.07687	28.0
269.22415	26.0
271.20139	32.0
278.23749	35.0
282.09125	33.0
283.20581	31.0
285.22119	33.0
287.84952	20.0
291.26666	27.0
297.1301	23.0
297.2337	16.0
303.23227	35.0
303.2691	26.0
309.07361	33.0
313.21335	35.0
321.26877	27.0
323.94556	20.0
329.28757	61.0
332.21878	30.0
335.23495	24.0
339.1705	19.0
343.27173	26.0
345.23456	21.0
345.28214	35.0
347.29202	80.0
348.29456	73.0
361.25336	42.0
362.2861	22.0
363.30954	35.0
366.31693	39.0
367.08795	27.0
367.26157	23.0
369.27026	39.0
370.27155	26.0
371.05188	24.0
373.31354	29.0
377.19302	36.0
379.28461	44.0
383.09851	35.0
386.32095	31.0
387.22665	21.0
391.30087	22.0
393.28287	43.0
403.21094	28.0
405.22076	21.0
407.16647	24.0
412.79053	26.0
428.72577	29.0
429.17944	20.0
437.19138	16.0
439.33829	28.0
443.38931	16.0
451.75644	16.0
453.26477	33.0
457.40402	31.0
459.35977	18.0
463.28595	26.0
468.34579	27.0
475.38074	64.0
476.38574	23.0
483.32251	43.0
486.25885	30.0
486.41666	40.0
490.06625	17.0
501.35202	30.0
501.38705	56.0
502.38309	17.0
503.3811	41.0
503.40842	40.0
504.36411	27.0
505.4353	37.0
519.34015	17.0
519.39923	17.0
519.47681	29.0
520.27167	23.0
521.01477	17.0
521.2923	29.0
521.36243	28.0
521.41809	357.0
521.49481	40.0
522.27087	23.0
522.32343	35.0
522.36224	26.0
522.43488	77.0
522.59003	28.0
523.30676	88.0
523.37421	19.0
523.43341	31.0
524.42914	19.0
525.33301	30.0
525.58228	22.0
539.48627	27.0
602.02448	37.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IQ8
PEPMASS=521.418731
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 86.1082; sirius atomic difference: 6C, 14H; buddy atomic difference: 6C, 14H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IQ8
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IQ8
SCANS=3019
ADDUCT=[M+H]+
EXACTMASS=520.41143116
FORMULA=N/A
SPLASH=splash10-00di-0125290000-51ba1ed5374350943b7c
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
123.11389	24.0
141.12816	39.0
161.1447	48.0
189.16158	25.0
196.14656	23.0
207.17	28.0
221.9711	30.0
233.90137	42.0
241.04367	30.0
265.8974	26.0
267.16846	25.0
273.18353	24.0
280.19583	24.0
290.79224	21.0
297.94617	37.0
307.64566	16.0
311.14182	32.0
323.17441	35.0
329.2822	29.0
333.2439	36.0
336.08484	38.0
337.23715	28.0
343.22482	22.0
344.23123	38.0
344.27377	20.0
346.0246	22.0
346.24741	20.0
347.29477	73.0
348.44937	25.0
349.30557	17.0
355.21979	20.0
369.26956	17.0
387.2933	28.0
409.17953	36.0
440.39624	18.0
443.1456	48.0
461.12415	57.0
475.36371	34.0
485.36203	25.0
495.30145	26.0
499.11063	18.0
501.31436	17.0
501.33328	31.0
501.37601	24.0
502.39417	32.0
503.3634	22.0
503.4071	33.0
504.39029	32.0
510.85214	41.0
518.29517	29.0
518.71246	20.0
519.24951	23.0
519.34564	34.0
520.20367	19.0
520.34387	33.0
521.336	46.0
521.42578	191.0
522.40283	48.0
522.59253	79.0
523.34167	24.0
523.43237	43.0
525.37903	34.0
525.46405	21.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IQ9
PEPMASS=521.418737
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 86.1082; sirius atomic difference: 1C, 10H, 1B, 5N, -1O; buddy atomic difference: 6C, 14H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IQ9
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IQ9
SCANS=3020
ADDUCT=[M+H]+
EXACTMASS=520.41143656
FORMULA=N/A
SPLASH=splash10-00di-0244390000-b417c6c1730328604875
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
82.94405	29.0
88.04594	28.0
126.09234	30.0
129.06639	25.0
133.08096	38.0
139.10818	36.0
163.11211	28.0
163.14998	26.0
165.13901	30.0
175.11113	20.0
177.09799	39.0
183.12144	27.0
193.19943	21.0
200.52011	41.0
202.16623	32.0
207.10765	32.0
207.17415	28.0
209.11357	32.0
220.17273	26.0
221.19656	27.0
222.15695	33.0
232.17397	28.0
243.20518	33.0
247.90244	18.0
251.88521	26.0
287.82043	29.0
288.91132	29.0
289.21207	30.0
297.24084	30.0
299.16159	40.0
312.81113	27.0
325.12741	16.0
325.26587	32.0
329.28378	35.0
337.19049	29.0
343.21994	27.0
347.29495	81.0
348.2951	27.0
356.20743	28.0
361.30978	17.0
365.17108	22.0
365.94666	21.0
368.02771	32.0
371.17596	26.0
372.07602	21.0
372.10718	36.0
377.25861	19.0
385.19751	23.0
387.29333	19.0
391.31274	22.0
397.31317	30.0
397.34406	21.0
401.24176	22.0
417.2468	32.0
428.31509	23.0
437.20581	19.0
442.31351	32.0
443.15457	24.0
443.38852	27.0
447.34158	24.0
451.27139	20.0
457.37164	24.0
462.26968	16.0
467.38586	39.0
472.34271	39.0
476.38895	30.0
483.38794	37.0
485.38577	21.0
495.293	28.0
499.16122	28.0
500.38904	27.0
501.26965	20.0
503.11459	27.0
505.33563	21.0
505.41461	43.0
507.36005	33.0
518.36627	28.0
519.09607	31.0
519.33521	53.0
519.41724	50.0
520.30023	21.0
520.42688	24.0
520.68091	36.0
521.25732	36.0
521.41974	112.0
521.90802	16.0
522.02167	34.0
522.10046	19.0
522.16278	37.0
522.29413	33.0
522.42542	98.0
522.5423	18.0
522.59607	18.0
523.26416	35.0
523.38702	22.0
523.99512	107.0
524.29449	25.0
524.3327	34.0
524.37695	39.0
528.54248	21.0
679.4549	41.0
775.00494	28.0
811.50189	20.0
855.53448	37.0
928.56659	16.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IQA
PEPMASS=521.418764
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 86.1083; sirius atomic difference: 6C, 14H; buddy atomic difference: 6C, 14H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IQA
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IQA
SCANS=3021
ADDUCT=[M+H]+
EXACTMASS=520.41146407
FORMULA=N/A
SPLASH=splash10-00di-0334490000-c9d293a53821be9dada8
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
88.03876	36.0
109.10017	30.0
160.91473	31.0
169.12128	36.0
169.97984	34.0
175.14803	43.0
187.14929	29.0
189.16278	82.0
191.72835	19.0
199.01785	25.0
199.16129	39.0
207.04346	26.0
207.17264	29.0
209.12492	16.0
219.13002	18.0
219.2063	36.0
239.19585	28.0
250.9706	31.0
259.09824	24.0
265.22894	48.0
267.26776	25.0
271.16776	29.0
277.21982	35.0
279.24063	26.0
281.19476	20.0
284.08997	33.0
300.07001	28.0
306.25696	33.0
318.27194	32.0
325.16345	31.0
327.98672	25.0
329.28613	25.0
337.16769	35.0
339.28964	20.0
343.29187	24.0
347.2915	71.0
353.24527	31.0
374.23892	41.0
380.1517	26.0
381.24762	33.0
389.33609	26.0
405.29962	34.0
406.3078	46.0
407.28467	18.0
410.44812	17.0
416.30603	24.0
419.97079	25.0
437.10803	22.0
453.2074	26.0
456.6702	40.0
465.14066	28.0
465.36957	21.0
467.3808	19.0
474.70093	37.0
475.27502	24.0
476.37933	16.0
478.24985	24.0
487.40244	45.0
496.85941	23.0
496.9863	28.0
501.36377	31.0
501.40656	19.0
504.19498	24.0
505.42819	25.0
519.28815	17.0
519.35071	50.0
519.40308	48.0
520.28558	23.0
520.37311	26.0
520.40771	68.0
521.29877	18.0
521.35626	35.0
521.41772	274.0
522.42578	217.0
522.5835	32.0
523.08539	30.0
524.44385	32.0
525.34863	20.0
531.6651	18.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IQB
PEPMASS=521.41872
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 86.1082; buddy atomic difference: 6C, 14H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IQB
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IQB
SCANS=3022
ADDUCT=[M+H]+
EXACTMASS=520.411419797111
FORMULA=N/A
SPLASH=splash10-00di-0000190000-618ebc036ab892bbf026
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=SCIEX
INSTRUMENT_MODEL=TripleTOF 5600
IONIZATION=ESI
CHROMATOGRAPHY=LC
59.06236	0.0
69.07005	0.1
81.06891	0.0
88.10748	0.0
88.11231	0.0
95.09271	0.0
97.10154	0.0
104.11052	0.0
109.06496	0.0
119.08205	0.0
121.1027	0.0
123.09337	0.0
125.10934	0.0
125.13342	0.0
136.07451	0.0
159.08374	0.0
171.11568	0.0
177.09695	0.0
184.0703	0.0
186.07764	0.0
189.16446	0.0
199.1492	0.0
207.17697	0.0
217.09848	0.0
219.1667	0.1
251.12753	0.0
261.17758	0.0
265.20615	0.0
279.22711	0.1
303.16449	0.1
313.10974	0.0
319.20078	0.0
329.2858	0.0
337.25211	0.0
347.27023	0.0
347.30011	0.1
355.1174	0.0
356.97229	0.0
373.14789	0.0
391.35602	0.0
399.16968	0.0
400.97351	0.0
401.11343	0.1
418.21176	0.0
448.16907	0.0
449.34253	0.1
459.17258	0.1
461.29672	0.1
461.3132	0.0
467.38193	0.0
485.39606	0.0
503.29108	0.0
503.36847	0.0
504.23682	0.5
504.27222	0.0
504.29666	0.0
504.32483	0.0
504.34827	0.0
504.36887	0.0
521.14807	0.0
521.18823	0.0
521.23737	0.1
521.25549	0.1
521.28064	0.2
521.3266	1.1
521.37036	0.0
521.41364	0.6
521.43091	0.2
521.46106	0.0
522.75055	0.0
860.6413	0.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IQC
PEPMASS=521.418806
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 86.1083; sirius atomic difference: 6C, 14H; buddy atomic difference: 6C, 14H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IQC
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IQC
SCANS=3023
ADDUCT=[M+H]+
EXACTMASS=520.411505713173
FORMULA=N/A
SPLASH=splash10-00di-4723390000-78d93ab81588fafcc1c6
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=N/A
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
59.05173	26.0
67.05371	13.0
81.06815	26.0
83.08615	13.0
85.06381	13.0
89.06226	26.0
95.08468	13.0
101.09665	13.0
104.10687	26.0
109.10596	26.0
117.06878	13.0
123.11755	26.0
133.08835	26.0
135.11497	13.0
161.13417	13.0
162.11823	13.0
175.14442	13.0
184.0692	26.0
189.1651	13.0
207.17142	26.0
247.1716	13.0
271.16663	13.0
279.22937	26.0
281.05212	13.0
329.28616	26.0
331.13422	13.0
347.29095	40.0
373.26624	13.0
377.10205	26.0
433.14728	13.0
451.16913	53.0
467.38766	26.0
475.37946	13.0
485.39447	13.0
503.33594	13.0
503.38031	26.0
503.40567	26.0
503.49124	13.0
521.34497	79.0
521.41589	119.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IQD
PEPMASS=521.418986
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 86.1085; sirius atomic difference: 6C, 14H; buddy atomic difference: 6C, 14H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IQD
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IQD
SCANS=3024
ADDUCT=[M+H]+
EXACTMASS=520.41168614
FORMULA=N/A
SPLASH=splash10-00di-0354490000-966381d9afa216d29977
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
95.04597	23.0
109.10513	27.0
131.08823	34.0
133.10431	23.0
135.11655	31.0
139.11093	17.0
141.08875	16.0
147.11217	31.0
149.12872	25.0
161.12772	37.0
163.14983	63.0
175.14679	33.0
187.15125	29.0
192.25865	32.0
205.16187	41.0
207.09679	19.0
207.17101	36.0
212.07045	38.0
213.02885	28.0
213.05539	26.0
221.12993	33.0
234.86179	19.0
240.18326	25.0
252.32172	19.0
253.61594	16.0
261.21957	41.0
269.14697	38.0
273.2272	25.0
273.46692	35.0
279.23517	72.0
280.23422	41.0
281.15378	29.0
283.26752	23.0
288.84082	21.0
295.97614	41.0
305.1373	25.0
312.20053	20.0
319.2608	26.0
323.8396	38.0
327.28574	34.0
329.28012	21.0
333.2178	25.0
337.20175	29.0
343.19232	53.0
345.21878	22.0
345.28043	42.0
347.2919	105.0
348.29752	24.0
350.16861	26.0
365.30087	31.0
370.28836	27.0
391.9101	29.0
393.09451	19.0
405.37582	22.0
407.27219	26.0
425.22925	22.0
437.14532	21.0
439.13635	39.0
439.22186	32.0
457.38809	28.0
463.21707	36.0
464.24384	17.0
466.36511	18.0
469.38519	33.0
473.33072	19.0
475.38757	32.0
476.40085	21.0
477.13452	25.0
483.10794	29.0
485.36206	40.0
485.40558	48.0
486.39691	27.0
501.26617	21.0
505.2756	35.0
505.37646	23.0
505.41345	41.0
506.29129	23.0
518.44452	37.0
518.55023	16.0
519.33752	38.0
519.40961	64.0
520.31689	18.0
520.42133	19.0
520.49579	33.0
521.26941	20.0
521.34467	43.0
521.422	347.0
522.38239	52.0
522.42676	75.0
522.59521	55.0
522.70831	20.0
523.2876	23.0
523.35968	86.0
523.4267	21.0
525.24457	18.0
525.33423	23.0
525.38556	19.0
539.00427	21.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IQE
PEPMASS=521.418929
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 86.1084; sirius atomic difference: 6C, 14H; buddy atomic difference: 6C, 14H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IQE
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IQE
SCANS=3025
ADDUCT=[M+H]+
EXACTMASS=520.41162898
FORMULA=N/A
SPLASH=splash10-00di-0243390000-ddba06cf4bd9a6653620
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
80.94461	32.0
99.07909	32.0
102.06266	31.0
111.1143	31.0
123.11506	33.0
129.09724	31.0
151.04236	31.0
151.10855	46.0
158.96457	25.0
177.02789	21.0
179.17981	37.0
189.16212	70.0
207.17149	53.0
209.12517	51.0
209.19075	27.0
215.18324	23.0
217.15994	36.0
224.16833	24.0
225.01588	33.0
227.00842	28.0
228.86046	23.0
231.17073	25.0
235.17041	40.0
238.01469	24.0
257.04547	34.0
261.09253	24.0
267.13745	35.0
269.23026	20.0
277.20978	20.0
280.21622	28.0
283.2515	22.0
298.23062	42.0
299.09256	24.0
303.98776	30.0
328.87805	21.0
329.28259	32.0
330.28616	22.0
330.97028	26.0
336.25214	20.0
343.21844	38.0
343.25739	32.0
344.23297	31.0
347.28961	65.0
348.29532	31.0
356.29337	21.0
367.7049	24.0
371.18207	33.0
373.2785	27.0
394.21854	38.0
401.19244	35.0
401.35809	30.0
419.3721	42.0
444.7796	19.0
448.21082	20.0
451.12244	20.0
467.38882	23.0
475.36633	19.0
478.25259	47.0
479.30273	30.0
483.23834	25.0
485.34811	18.0
486.35129	37.0
487.24506	29.0
487.2951	24.0
487.33749	18.0
499.42346	36.0
501.38974	27.0
503.40408	27.0
504.41626	39.0
506.38864	30.0
507.27454	26.0
507.30185	24.0
508.93814	26.0
518.28522	24.0
518.31848	33.0
519.8255	34.0
520.81946	42.0
521.24573	25.0
521.31403	63.0
521.34869	63.0
521.41467	367.0
522.42731	175.0
522.59375	20.0
523.30261	52.0
523.41901	37.0
524.00336	81.0
524.3316	29.0
524.44019	21.0
524.83807	21.0
525.36194	39.0
609.66815	24.0
681.93536	27.0
685.42938	28.0
774.49115	26.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IQF
PEPMASS=521.418922
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 86.1084; sirius atomic difference: 6C, 14H; buddy atomic difference: 6C, 14H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IQF
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IQF
SCANS=3026
ADDUCT=[M+H]+
EXACTMASS=520.41162245
FORMULA=N/A
SPLASH=splash10-00di-0236790000-36bb79856646e57d8255
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
111.11442	31.0
129.09048	22.0
155.33083	26.0
161.13123	39.0
169.11882	27.0
183.07346	27.0
189.16304	58.0
205.18794	27.0
213.16655	22.0
216.22743	22.0
217.16426	40.0
233.22612	34.0
241.13489	22.0
270.97586	34.0
279.23178	18.0
280.23904	50.0
282.09033	17.0
310.77176	20.0
311.26743	30.0
329.2876	27.0
330.28326	19.0
335.15771	29.0
337.25308	27.0
345.24728	55.0
347.29691	64.0
349.37222	32.0
357.27759	42.0
363.27921	19.0
379.29092	28.0
384.20749	21.0
385.31393	18.0
386.84631	55.0
387.28912	17.0
395.16367	18.0
397.17029	16.0
401.17859	25.0
403.23651	19.0
417.81186	27.0
445.33151	34.0
449.75772	23.0
457.27304	20.0
457.40976	24.0
458.1673	35.0
459.38727	26.0
461.13437	24.0
466.37128	18.0
467.38934	21.0
468.3829	28.0
473.36047	25.0
475.14923	20.0
475.37851	55.0
477.36435	30.0
478.21948	18.0
481.3053	27.0
485.39972	36.0
487.39432	27.0
501.26163	31.0
501.34518	23.0
501.40729	28.0
503.39471	42.0
505.44318	26.0
518.34937	16.0
519.40942	32.0
519.48169	24.0
520.13354	17.0
520.41528	34.0
521.41516	202.0
521.48273	36.0
522.39099	48.0
522.45007	16.0
522.95807	28.0
523.42261	20.0
524.37134	24.0
525.39508	31.0
581.29883	24.0
861.34454	24.0
1015.70422	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IQG
PEPMASS=521.418979
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 86.1085; sirius atomic difference: 4C, 16H; buddy atomic difference: 6C, 14H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IQG
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IQG
SCANS=3027
ADDUCT=[M+H]+
EXACTMASS=520.41167852
FORMULA=N/A
SPLASH=splash10-00di-0234290000-89c0501d07835b5caeb8
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
125.09917	22.0
135.13712	18.0
142.97881	33.0
147.03773	20.0
147.11124	43.0
153.96382	30.0
165.14548	30.0
167.32167	16.0
169.12756	29.0
170.99774	34.0
176.15283	35.0
203.17783	27.0
207.18172	40.0
208.17584	31.0
209.19403	39.0
231.17284	27.0
233.18552	35.0
244.20963	21.0
263.26791	42.0
278.17807	38.0
279.23166	26.0
296.24805	21.0
297.24521	60.0
327.26462	40.0
329.28061	22.0
333.27783	27.0
344.22076	16.0
347.28989	97.0
361.27039	46.0
362.19614	22.0
363.77322	18.0
365.29767	26.0
370.83713	22.0
372.19705	23.0
373.2807	25.0
376.73544	36.0
377.7334	28.0
381.30389	28.0
382.71851	22.0
409.29138	36.0
423.32266	29.0
437.32071	16.0
448.89984	20.0
457.22626	18.0
459.34351	24.0
459.91125	26.0
483.31711	77.0
502.91202	37.0
504.37585	32.0
516.31982	37.0
519.35962	21.0
519.89111	26.0
520.33282	32.0
520.37524	46.0
520.81848	38.0
521.30206	18.0
521.35004	34.0
521.41779	256.0
522.24902	29.0
522.43011	100.0
522.59662	26.0
523.29065	26.0
523.3678	49.0
523.4184	56.0
523.6098	28.0
524.36444	25.0
525.28479	27.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IQH
PEPMASS=521.418929
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 86.1084; buddy atomic difference: 6C, 14H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IQH
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IQH
SCANS=3028
ADDUCT=[M+H]+
EXACTMASS=520.4116286
FORMULA=N/A
SPLASH=splash10-006t-0359660000-fd087c82afe883a45d2f
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
80.94938	25.0
92.05746	34.0
95.08423	35.0
111.11803	23.0
113.07787	33.0
133.09865	35.0
137.10031	44.0
139.10918	20.0
145.09866	28.0
165.12369	24.0
167.14246	33.0
177.09354	33.0
189.16417	132.0
190.16211	20.0
191.18378	31.0
192.04332	27.0
207.17276	134.0
215.17551	43.0
221.15121	21.0
241.19897	38.0
245.22243	20.0
249.17604	30.0
250.18631	19.0
251.19168	27.0
251.23807	33.0
252.19531	24.0
252.25056	21.0
254.82491	19.0
257.15564	23.0
261.13025	34.0
263.2699	38.0
264.21948	36.0
269.22336	27.0
275.23633	27.0
279.09171	19.0
285.22473	51.0
291.23441	35.0
305.24838	24.0
308.22476	28.0
312.25912	36.0
323.28281	20.0
325.15137	35.0
329.28482	55.0
331.27521	22.0
335.16449	24.0
335.28415	36.0
337.20715	37.0
345.27618	58.0
347.2948	481.0
348.29694	51.0
349.28778	32.0
349.32056	39.0
351.15817	23.0
352.17465	25.0
362.17102	22.0
365.29834	34.0
370.2919	50.0
373.22641	32.0
379.28461	23.0
389.26111	32.0
391.28061	25.0
398.24838	22.0
405.36551	33.0
407.3222	30.0
421.16339	22.0
431.34998	28.0
433.06635	33.0
441.37988	57.0
450.37817	19.0
451.0983	37.0
458.41254	30.0
459.41733	26.0
463.28455	39.0
465.2948	20.0
467.30634	17.0
467.36047	25.0
468.34122	16.0
469.35461	33.0
476.10815	33.0
477.28473	46.0
477.39917	45.0
478.38626	16.0
479.20621	21.0
481.2616	27.0
483.40656	32.0
485.26941	33.0
485.39319	54.0
486.40277	39.0
487.32889	57.0
487.38013	22.0
501.37753	50.0
503.36667	16.0
503.42078	41.0
514.31384	17.0
518.32977	25.0
519.36896	40.0
520.36566	43.0
520.41821	28.0
521.34039	64.0
521.42157	300.0
521.53857	33.0
522.26105	28.0
522.33221	20.0
522.41907	32.0
522.47589	34.0
522.60107	86.0
523.31653	24.0
523.39301	39.0
524.44751	26.0
525.41803	28.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IQI
PEPMASS=521.418942
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 86.1084; sirius atomic difference: 6C, 14H; buddy atomic difference: 6C, 14H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IQI
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IQI
SCANS=3029
ADDUCT=[M+H]+
EXACTMASS=520.41164229
FORMULA=N/A
SPLASH=splash10-00di-0334390000-a4974ce0a46b5a3a3203
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
82.94345	32.0
83.0477	40.0
111.08009	22.0
117.99915	39.0
123.04308	32.0
135.11218	28.0
137.09229	27.0
139.43016	28.0
159.11888	33.0
169.12738	35.0
186.00992	29.0
189.16176	25.0
190.90118	30.0
190.96848	44.0
191.00876	31.0
195.0618	35.0
207.16905	26.0
223.16597	66.0
225.02319	31.0
237.18263	46.0
241.19585	31.0
250.22879	24.0
257.18494	33.0
269.23599	23.0
275.20813	20.0
279.23148	42.0
291.22906	27.0
295.17834	36.0
297.23663	25.0
298.23846	21.0
299.22833	29.0
307.25684	19.0
313.25824	47.0
325.20947	23.0
327.26651	21.0
329.27872	28.0
331.35831	41.0
344.17926	25.0
344.2598	18.0
345.23444	28.0
345.28427	28.0
347.28784	53.0
348.31958	24.0
353.17883	21.0
359.29495	26.0
375.13559	30.0
385.31125	46.0
389.18799	24.0
395.16071	29.0
412.35849	22.0
416.76248	30.0
437.83917	18.0
440.36493	18.0
445.55469	28.0
456.11902	20.0
459.25058	32.0
464.2085	40.0
467.36957	29.0
468.38782	23.0
475.37463	35.0
478.93024	28.0
481.2818	18.0
483.24603	39.0
485.32788	29.0
485.41498	18.0
487.36426	32.0
503.36783	28.0
503.40869	60.0
504.39621	32.0
504.42828	21.0
518.33521	35.0
519.21094	25.0
519.28558	25.0
519.35211	51.0
520.27612	18.0
520.40778	29.0
521.35223	34.0
521.42438	399.0
522.28668	28.0
522.34778	24.0
522.42322	112.0
522.60522	25.0
523.38281	48.0
523.89349	38.0
524.36053	30.0
524.4079	27.0
525.31866	17.0
715.51892	24.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IQJ
PEPMASS=521.418956
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 86.1085; sirius atomic difference: 6C, 14H; buddy atomic difference: 6C, 14H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IQJ
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IQJ
SCANS=3030
ADDUCT=[M+H]+
EXACTMASS=520.41165616
FORMULA=N/A
SPLASH=splash10-0uk9-1678590000-4bedab230655248241d8
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
81.06913	30.0
83.08552	62.0
96.91882	31.0
97.10474	71.0
99.0841	35.0
101.05701	56.0
109.10113	96.0
111.0435	16.0
111.10704	38.0
115.07645	25.0
119.08598	31.0
121.10161	26.0
123.11816	42.0
125.09741	31.0
125.49899	29.0
129.05232	33.0
132.00842	24.0
133.08768	31.0
134.09959	26.0
138.13443	39.0
141.09372	32.0
149.13165	33.0
152.15042	41.0
153.16333	34.0
153.98322	26.0
155.08601	36.0
156.99593	47.0
160.12137	41.0
161.13208	98.0
162.05711	20.0
163.08565	24.0
165.12355	39.0
170.94966	18.0
171.10283	27.0
175.04088	28.0
175.14351	28.0
177.1609	32.0
179.14403	32.0
181.12027	19.0
181.15575	30.0
183.99384	22.0
193.15741	59.0
194.16109	34.0
195.11635	26.0
195.13565	26.0
197.13295	17.0
200.10948	25.0
205.15483	36.0
207.17149	34.0
208.20549	34.0
214.15121	38.0
214.97842	47.0
217.19835	58.0
223.16606	64.0
223.20483	76.0
227.14215	28.0
239.14168	32.0
243.09595	26.0
245.15633	37.0
245.22359	80.0
246.21172	44.0
247.16502	38.0
249.15158	22.0
249.18658	27.0
257.19244	28.0
262.2243	21.0
263.24677	33.0
265.21597	60.0
269.1687	29.0
269.19168	31.0
269.84689	28.0
273.17978	34.0
273.21387	32.0
273.27451	16.0
274.21674	26.0
275.20303	63.0
276.83908	46.0
277.21545	20.0
279.22815	30.0
281.19766	36.0
281.24826	65.0
285.14508	37.0
292.23569	22.0
294.17383	21.0
298.85648	25.0
305.21286	35.0
307.26624	44.0
309.05637	25.0
310.25699	33.0
313.22476	28.0
321.27423	38.0
323.23199	42.0
329.28308	31.0
330.28836	46.0
334.24609	26.0
337.16742	48.0
338.29095	31.0
339.29208	38.0
341.29593	48.0
343.29715	57.0
347.29257	66.0
354.255	24.0
355.11206	27.0
357.27466	65.0
357.35345	26.0
357.65704	57.0
361.26666	22.0
363.30334	25.0
365.29782	23.0
367.25687	31.0
370.27078	34.0
372.32065	33.0
375.28311	49.0
375.32315	22.0
375.36273	65.0
376.36383	47.0
377.26111	35.0
379.18762	34.0
379.2778	19.0
380.29688	34.0
381.3223	37.0
387.32401	27.0
387.81604	33.0
389.30869	48.0
389.33865	101.0
391.28696	42.0
391.35645	58.0
393.27872	40.0
393.30817	23.0
395.37671	28.0
397.30676	34.0
401.31076	25.0
406.29849	29.0
407.34799	38.0
409.30621	16.0
409.34296	23.0
413.31537	18.0
417.33289	23.0
417.37222	37.0
418.33423	43.0
419.32272	16.0
420.30759	16.0
420.35162	22.0
426.7283	22.0
431.92825	25.0
435.18768	22.0
437.38257	22.0
440.34131	24.0
442.40607	20.0
447.27039	21.0
447.37497	28.0
448.36307	34.0
457.33072	28.0
457.41235	24.0
460.27109	22.0
460.42526	28.0
464.37619	16.0
465.3728	48.0
465.42105	34.0
467.38538	62.0
468.39594	46.0
475.35889	31.0
477.26819	22.0
483.37952	28.0
485.39944	69.0
486.4122	25.0
487.36185	30.0
489.41995	22.0
495.84128	27.0
497.30649	19.0
500.93256	26.0
501.3241	16.0
501.39014	135.0
502.3956	41.0
502.68683	17.0
503.41052	320.0
504.41208	144.0
505.37814	27.0
505.43054	32.0
506.41095	28.0
518.38531	54.0
519.40765	107.0
520.37073	40.0
520.40869	37.0
521.28986	20.0
521.42206	285.0
522.27814	37.0
522.4248	158.0
522.60303	102.0
523.29315	24.0
523.39801	83.0
523.61584	29.0
524.44617	33.0
524.61426	27.0
525.34631	26.0
765.50696	25.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IQK
PEPMASS=521.419778
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 86.1093; sirius atomic difference: 6C, 14H; buddy atomic difference: 6C, 14H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IQK
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IQK
SCANS=3031
ADDUCT=[M+H]+
EXACTMASS=520.412477796423
FORMULA=N/A
SPLASH=splash10-014j-9612000000-60a3c0d118053c4039be
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
50.88256	1937.2
55.01879	6982.7
55.05518	7981.5
57.07081	2964.5
57.14587	1729.5
61.93964	1728.4
67.05511	6769.5
69.07066	28190.9
69.0736	2240.9
74.0766	1889.5
76.23428	1881.2
78.09464	2313.8
81.07052	11148.3
83.08616	5617.6
93.0708	6565.6
93.2028	2102.6
95.08645	7976.2
97.06532	2643.9
97.1019	6587.8
104.77963	2181.6
105.07049	3083.2
107.08607	5259.5
107.21296	2033.7
109.10194	6564.5
111.11789	3237.8
118.08756	2533.8
119.08613	5656.6
121.10179	6768.5
123.11755	4286.7
125.09666	3023.5
133.10147	4065.3
139.11168	13053.9
147.11708	4086.9
149.32358	2225.6
151.11249	2888.3
160.21585	2162.8
161.13297	2358.6
175.15057	2432.3
189.16475	6395.2
207.17441	3926.1
235.20499	2616.6
249.22206	2400.3
279.23248	3166.3
297.077	3154.9
322.71707	2607.4
329.28369	3842.3
347.29373	19284.3
365.30823	2721.5
521.38037	7201.8
542.61096	3109.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IQL
PEPMASS=521.420921
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 86.1104; sirius atomic difference: 6C, 14H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IQL
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IQL
SCANS=3032
ADDUCT=[M+H]+
EXACTMASS=520.4136213256841
FORMULA=N/A
SPLASH=splash10-05tk-4956140000-3cb7599fccee81d3cef7
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
30.81077	14.5
38.96368	35.0
41.03818	324.1
41.25075	13.8
43.01814	352.9
43.05482	1237.2
44.29844	10.7
45.03387	93.3
46.06638	106.2
53.03897	156.4
55.01793	377.8
55.05416	2995.0
55.09664	19.0
57.03392	482.0
57.07007	2187.0
57.20467	13.2
58.06352	61.6
58.25362	22.1
59.0491	64.4
59.10844	74.3
60.08031	216.6
60.48378	37.2
66.46193	28.8
67.05444	2550.9
67.08583	29.2
67.10485	48.6
67.29346	23.1
67.40337	53.2
67.53272	14.1
69.03471	109.4
69.06982	21280.2
69.14584	16.0
69.15453	17.1
69.22701	14.7
69.26157	20.2
69.31103	28.2
69.32261	21.6
69.45271	16.2
69.60687	100.9
70.07381	220.8
70.17921	12.5
70.88006	6.1
71.0489	549.9
71.08532	1712.7
71.18568	33.3
71.25814	90.1
71.27312	61.3
71.40572	23.3
71.46715	44.1
71.55504	10.2
74.0945	123.1
77.03692	166.3
78.49017	48.8
79.05293	779.9
79.47158	38.4
81.06953	5573.3
81.25292	25.6
81.33443	12.3
82.81899	76.4
83.04911	251.2
83.08512	4310.6
83.13795	31.1
83.29053	53.0
83.48731	15.2
83.52232	32.1
84.05039	80.7
84.0892	45.1
84.12733	30.6
85.06468	837.6
85.10149	785.4
85.18159	23.4
86.05714	69.8
86.09554	90.9
86.18753	26.5
87.04182	61.2
87.07791	114.3
87.10073	44.2
91.05328	1117.8
91.09161	6.0
91.20782	14.0
92.05344	28.1
93.06946	1737.9
93.10664	35.6
93.16776	12.0
93.22523	70.7
94.07198	182.2
94.1066	5.0
95.0468	35.4
95.08537	4765.7
95.1956	44.2
95.22318	9.0
95.43124	31.5
95.57897	54.2
95.64101	5.1
96.0876	144.6
97.06468	1006.3
97.10063	5321.1
97.13797	67.6
97.2873	14.0
97.30788	10.0
97.46311	14.4
97.47948	25.0
97.52756	9.0
98.15746	22.1
99.04493	188.5
99.0799	1143.1
99.25562	58.1
100.17557	34.1
100.64294	71.0
101.05849	36.4
101.09694	27.3
103.05309	81.7
104.10663	4446.3
104.15141	37.1
104.17635	24.2
104.19814	20.5
104.2391	26.6
104.29223	95.0
104.33304	30.1
104.37492	25.0
104.76965	38.0
105.06943	1992.0
105.10999	272.6
105.26543	31.7
105.40435	39.4
105.67216	26.8
107.08504	2824.3
107.12444	72.8
107.16821	20.0
107.68209	18.0
108.54431	20.5
108.74207	16.0
109.00254	37.6
109.06192	65.3
109.10094	6747.9
109.23134	14.7
109.2445	21.3
109.27357	33.4
109.42631	40.2
109.46816	48.6
110.10368	151.5
111.06014	133.9
111.07915	980.2
111.11609	6151.6
111.154	80.1
111.18295	44.0
111.23808	33.0
111.28577	11.0
111.31501	19.0
111.40636	9.2
111.45825	31.3
111.52435	17.0
111.55898	56.7
111.63823	40.4
111.66456	44.6
111.71182	9.4
111.77438	53.6
112.11938	137.3
112.41485	14.1
113.06166	318.8
113.09632	413.3
113.1424	10.0
115.03303	51.2
115.07301	271.3
115.1972	35.6
117.06828	438.5
117.25182	50.2
117.98649	10.4
118.07111	78.9
119.08537	2800.5
119.14582	8.0
119.29389	31.0
119.75381	11.2
120.08894	69.0
121.06738	288.1
121.10078	3758.5
121.15913	80.7
121.27749	22.4
121.31939	34.9
121.35379	7.0
121.42275	25.0
121.49944	39.3
121.51858	27.0
121.62222	20.8
121.6758	10.1
121.71803	37.0
122.10114	129.2
122.19412	17.3
123.07964	1143.2
123.11618	5385.6
123.15725	113.0
123.35019	16.1
123.37765	83.0
123.60629	17.4
124.08349	157.0
124.99882	96.1
125.09612	1356.2
125.13116	347.3
125.18375	11.2
125.22272	24.1
125.25774	14.0
125.4167	78.7
127.07641	356.5
127.11199	151.5
129.09148	669.7
131.08479	335.7
133.06393	123.6
133.10118	4151.5
133.14278	83.0
133.3394	38.0
133.58034	12.4
134.06615	190.6
134.10258	311.5
134.56764	5.3
135.08101	307.6
135.11592	1880.3
135.26747	23.3
135.33455	32.3
135.38408	36.7
135.61386	47.4
135.64189	32.1
136.12061	156.0
136.14325	51.5
136.15784	6.0
136.70541	54.0
137.09601	2777.5
137.131	1730.5
137.18787	22.2
137.20998	12.0
137.2834	11.3
137.32414	25.0
137.40973	13.2
137.63496	78.5
137.72557	28.9
138.09995	128.0
139.07269	271.9
139.11099	5794.0
139.22565	8.2
139.39957	58.3
139.42679	31.1
139.44321	21.0
139.51303	8.0
139.72266	19.4
139.81921	5.6
140.11475	185.2
141.09055	1077.4
141.12544	624.7
141.17752	6.2
141.33447	14.0
143.08243	239.5
143.10463	318.6
143.14693	6.1
143.48109	33.6
144.11293	165.7
144.1497	21.5
145.0636	243.0
145.10071	313.1
145.17204	51.4
146.79382	20.0
147.07635	109.1
147.11516	1902.8
147.16022	20.0
147.30916	110.9
147.61736	27.6
147.9848	12.7
148.11722	17.7
148.4713	11.1
149.09424	110.7
149.13188	1912.0
149.43475	42.1
151.11072	2255.1
151.14748	1098.9
151.26872	77.9
152.1163	186.3
152.15067	27.3
153.09	56.9
154.09581	367.1
154.14957	15.1
155.10919	177.6
155.14093	165.2
155.68462	60.9
156.10982	138.0
157.09828	318.8
157.11731	218.8
158.97295	43.7
159.07788	41.4
159.11598	914.1
160.12167	202.4
161.09399	396.1
161.13145	1817.8
161.1893	15.7
161.43027	27.2
161.54886	23.3
163.01474	197.4
163.06351	6.1
163.1122	441.0
163.14836	1611.2
163.19763	28.2
163.48248	18.2
163.50623	15.4
164.15111	161.9
165.08606	112.1
165.127	945.4
165.16293	1884.2
165.43546	19.3
166.06102	14.2
166.16551	159.3
167.10777	217.0
167.14171	122.5
168.14267	22.0
169.12144	699.0
169.52237	43.7
171.03877	53.4
171.11371	470.6
173.13248	358.4
173.51317	17.4
174.13397	18.2
175.11153	430.9
175.14606	501.7
175.59628	16.2
177.12785	636.7
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177.34946	12.0
177.58823	22.5
178.12737	190.9
178.16812	144.0
179.10568	6.3
179.14098	211.7
179.17911	236.4
179.21997	5.2
180.1788	92.0
181.11655	214.0
181.25194	52.0
182.10207	109.1
182.12689	122.3
183.13394	251.3
184.07251	7225.6
184.24435	18.0
184.46193	18.2
184.51373	16.0
184.55078	13.0
184.59811	22.3
185.00708	53.0
185.07587	350.3
185.1151	663.6
185.13007	547.8
185.3264	18.6
186.1293	96.9
187.10931	52.9
187.14529	156.3
189.12509	162.0
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189.23891	78.3
189.30533	5.0
189.32559	22.6
189.37758	31.8
189.48712	50.1
189.51106	27.1
189.54457	29.0
189.55415	21.1
189.59259	31.1
189.71252	25.6
189.87961	30.1
190.04367	70.3
190.06929	22.6
190.13152	104.2
190.16666	1001.4
190.20624	211.0
191.14236	267.1
191.17894	568.7
192.18401	204.8
193.15826	459.9
193.19508	233.6
195.13522	181.9
197.04874	21.3
197.11763	140.7
197.15074	84.1
197.18375	37.5
199.14827	644.3
199.21153	24.0
201.12752	367.6
201.16211	299.8
203.14333	791.0
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203.24133	8.4
203.66835	10.2
203.70467	20.7
204.14153	91.8
205.15543	135.1
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205.40608	28.0
205.63809	61.1
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207.04678	65.1
207.06799	118.1
207.13382	219.9
207.17397	19552.4
207.2715	45.1
207.48813	24.2
207.52303	13.2
207.54945	9.8
207.5921	25.1
207.61296	14.1
207.6395	122.9
207.67775	7.2
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211.20003	16.4
212.14847	103.1
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214.1619	49.6
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219.17299	537.2
219.21091	450.9
220.05038	38.3
220.39592	18.3
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221.18896	1235.0
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221.34697	9.4
221.62596	7.2
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223.20418	798.1
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224.2014	46.0
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230.1629	83.4
230.21387	33.1
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231.21086	282.4
231.71481	26.5
232.14372	55.2
232.21283	82.0
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233.18794	276.5
233.22452	431.6
235.16759	951.1
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235.3018	42.1
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236.2075	87.0
237.18137	354.0
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239.14272	123.9
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240.18532	53.0
240.9951	32.1
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241.49274	19.8
243.07854	34.0
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245.22902	123.3
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246.21814	60.4
246.8067	5.0
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247.2041	519.6
247.24379	533.1
247.80751	20.6
247.85725	46.7
249.18283	1222.9
249.21852	724.3
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250.17807	27.8
250.22383	182.3
250.28531	6.6
250.46416	17.1
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251.28052	6.3
252.20053	160.2
253.17386	18.8
255.21017	366.2
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257.15378	107.2
257.18927	270.5
257.2204	141.9
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257.83249	112.0
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260.23907	83.2
261.17062	46.0
261.21851	1301.1
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263.16046	51.2
263.20398	599.3
263.23337	369.2
263.29935	11.3
263.82751	21.8
263.88412	12.4
264.2041	259.2
265.21609	537.0
265.87274	10.2
266.37732	40.6
267.06384	199.9
267.21292	57.1
267.5029	67.0
267.55463	144.1
269.22556	102.8
271.15906	13.4
271.20642	166.1
271.23801	111.2
272.16998	9.1
272.20969	22.5
273.18234	465.7
273.21722	120.5
273.26041	79.4
273.34299	14.7
275.16562	47.6
275.19934	546.6
275.25549	30.1
275.48206	10.2
275.95728	52.5
277.17847	266.7
277.21658	608.4
277.33493	33.5
278.18121	79.0
278.21332	133.4
279.18079	160.4
279.23145	10560.1
279.33633	16.0
279.39865	17.2
279.47003	19.1
279.49896	63.4
279.51697	61.8
279.63556	131.9
279.6908	64.0
279.71826	37.7
279.95264	11.1
280.04929	33.9
280.12714	44.2
280.18613	48.1
280.23373	730.2
280.31442	33.6
280.47086	29.1
280.78519	50.1
281.05399	133.0
281.15961	31.8
281.18585	122.6
281.25839	37.9
282.0397	25.8
283.05106	31.8
283.23569	301.6
284.16788	114.7
285.18701	137.0
285.25772	236.4
287.1983	86.8
287.23297	244.0
287.27158	309.7
287.32101	16.1
287.6918	20.5
288.59003	41.4
289.17706	115.9
289.29895	24.0
290.22125	25.8
290.26822	47.1
291.18887	77.5
291.23398	463.9
291.30042	17.3
293.10938	11.8
293.20605	260.9
293.24481	314.2
294.35406	30.2
295.22665	1001.0
295.49316	62.4
295.68594	56.0
296.24292	154.3
296.2966	9.0
296.59341	12.6
297.07007	79.7
297.24371	1213.1
297.29706	32.0
298.3869	5.1
299.19821	252.2
299.23651	185.0
299.2702	135.5
299.9957	18.0
301.18896	61.0
301.21875	59.2
301.25284	338.1
301.29221	673.0
301.34576	18.0
301.75641	26.8
303.23218	37.3
303.26276	71.2
303.47751	10.9
305.20438	54.5
305.24734	134.5
305.27383	136.3
307.18726	59.0
307.25797	75.8
309.25766	199.5
310.49353	17.5
311.0882	29.9
311.27423	1944.3
311.35199	12.1
311.48868	17.4
311.5545	14.1
311.68948	36.2
311.93518	17.1
312.27747	418.2
312.3515	9.1
312.40829	14.1
312.78793	7.3
313.22229	87.7
313.24216	74.9
314.23666	9.4
315.27631	268.0
315.30695	140.1
315.35944	12.0
316.24936	33.0
317.09314	44.1
317.27713	129.2
317.38425	24.1
318.29327	36.4
319.22513	33.3
319.25708	95.3
319.29944	1397.1
320.24084	19.9
321.11606	48.3
321.1611	5.1
321.20157	136.4
323.23517	95.1
323.27234	239.1
324.24026	43.0
325.09827	9.0
325.26132	32.0
325.5687	10.1
327.267	434.5
327.29843	262.0
327.37204	11.0
327.52383	47.1
327.5481	30.1
327.75092	24.7
328.27362	162.2
329.17435	24.0
329.22949	146.7
329.28317	4677.7
329.4454	11.1
329.50223	14.0
329.55905	22.0
329.59692	28.5
329.62302	8.0
330.09088	75.7
330.14539	5.2
330.28604	577.1
331.20886	50.3
331.26212	471.5
332.14264	37.9
333.24039	139.8
333.27451	241.2
333.30319	77.6
333.68539	55.4
334.15921	59.3
334.31296	76.7
335.28601	214.6
335.65125	62.4
336.16428	71.7
336.24326	159.6
336.34225	6.0
337.25311	431.4
338.11154	161.0
338.15665	24.1
339.2648	188.5
339.48514	148.6
339.53867	6.0
339.60962	25.2
340.26581	40.2
341.24445	106.0
341.29156	317.4
341.72736	20.1
342.0874	19.1
342.24808	58.1
342.56995	124.1
343.26044	258.6
343.29492	177.8
343.36752	5.1
344.26627	124.4
344.48441	26.7
345.06332	10.9
345.2782	2517.1
345.43372	22.1
345.55658	70.6
345.69339	5.0
345.79587	35.3
345.87659	24.2
346.14868	175.3
346.27692	618.9
346.6658	118.7
347.11719	114.4
347.22134	109.4
347.29401	40954.3
347.54669	115.0
347.60947	34.2
347.65561	94.5
347.71515	82.9
347.73969	85.7
347.79715	43.0
347.81635	17.0
347.84937	25.4
347.90298	22.5
347.95264	65.0
348.00583	67.6
348.09579	77.0
348.1412	35.0
348.20248	67.5
348.29608	2473.6
348.38797	36.4
348.45218	21.2
348.49869	21.0
348.56259	21.1
348.58307	29.6
348.60904	57.6
348.69766	23.2
349.08865	29.0
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349.26413	43.0
350.0054	9.0
350.88425	42.8
351.26489	220.0
351.32733	11.0
353.181	15.5
353.28796	23.4
353.31708	156.3
354.18307	83.3
355.26364	1277.1
355.40225	13.2
356.00378	45.9
356.05182	73.1
356.27075	70.3
357.27582	687.8
357.5889	41.1
358.02127	51.1
358.19244	75.3
358.27997	32.5
358.54733	6.2
359.25949	316.0
359.29568	258.4
359.58963	77.3
359.87201	39.4
361.27426	165.6
361.30527	113.0
361.60904	11.0
362.27188	104.7
363.15314	7.6
363.29071	913.5
363.42987	7.0
363.8212	24.7
363.89456	45.1
364.0351	7.4
364.29395	126.1
365.30231	782.0
365.4281	15.0
365.50125	17.2
368.29361	69.2
369.17282	22.4
369.27454	589.8
370.28946	56.3
370.61194	79.5
371.28989	448.7
371.51617	44.7
371.74588	55.1
372.24698	10.1
372.29367	16.4
373.27347	1718.4
373.3685	23.2
373.72458	10.3
373.92099	37.6
374.07031	20.5
374.11456	25.0
374.28134	261.2
374.35803	8.0
375.24634	68.2
375.29068	359.1
375.49472	35.1
376.0036	114.0
377.26886	87.1
377.99222	15.5
378.15463	65.0
378.25031	135.8
379.26492	155.9
379.32071	147.5
382.30777	95.8
383.28787	304.0
383.33896	103.2
384.4834	11.1
385.30911	52.1
385.34283	30.5
385.68521	90.1
387.20209	31.1
387.29916	142.3
387.35275	48.2
387.3732	26.0
388.28418	98.0
388.33209	46.1
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389.34247	202.0
390.2648	156.5
391.1683	91.9
391.28159	1987.6
391.41507	22.1
391.55179	23.1
392.28329	98.4
392.73044	6.2
393.02057	13.8
393.19775	60.7
393.26257	171.3
393.29199	159.2
394.19009	39.1
394.92596	11.2
395.2742	133.0
395.59549	12.1
397.30603	83.0
399.32083	184.0
400.38864	12.2
401.30844	36.0
401.34415	119.1
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406.29788	28.4
407.30988	196.8
409.29001	105.1
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414.07339	10.2
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415.54404	9.0
417.04333	55.3
419.2197	55.5
419.30948	103.8
419.35352	255.6
419.73962	18.2
420.24255	44.2
420.35953	85.0
421.38199	43.4
422.38446	81.6
423.25259	73.7
423.32196	47.6
424.04953	157.8
424.30643	87.4
425.37604	55.1
429.21283	75.5
429.2485	94.0
429.40588	27.0
430.31427	16.1
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437.3194	148.6
439.35474	38.6
439.38678	345.5
439.45898	8.0
440.39706	72.5
441.37119	62.0
443.27435	64.7
443.30304	79.1
443.3475	44.6
443.3837	315.0
443.74197	24.2
443.85147	38.1
444.18613	17.7
444.38028	23.4
445.26657	38.8
449.28421	53.7
449.33527	59.9
449.38132	262.3
455.19824	15.1
455.25211	255.2
455.32855	22.8
455.39053	103.4
455.45007	6.1
456.16699	9.8
456.34225	21.1
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457.4024	1293.1
458.05978	31.0
458.29886	68.2
458.34296	42.0
458.39594	40.3
458.5506	18.1
458.60687	42.5
459.29187	293.8
459.37799	56.3
460.28766	37.7
461.02365	105.9
461.07425	8.5
461.28015	5.1
462.24475	102.0
462.28705	12.1
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464.78973	14.3
466.00882	8.8
466.18555	52.2
467.02823	51.4
467.38678	3480.7
467.52951	66.2
467.56516	25.5
467.64304	16.3
467.71072	23.1
468.03275	18.0
468.11957	13.2
468.26993	78.5
468.3429	28.1
468.39435	301.4
468.50143	12.7
468.58386	58.4
470.90909	37.5
471.25238	89.0
471.29388	51.9
471.34549	62.0
473.26251	75.0
473.30023	25.0
475.3067	31.2
475.36984	102.9
475.41144	135.8
475.60294	51.0
476.4151	85.0
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477.33624	186.0
477.40872	17.4
478.23822	47.0
478.33701	21.1
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481.22784	59.8
483.27966	93.6
483.69125	27.2
485.39819	4934.8
485.48541	27.8
485.56018	22.4
485.69711	22.2
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486.08804	27.3
486.21072	21.4
486.27783	35.0
486.40387	643.1
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487.3454	44.8
489.31396	125.0
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490.23004	101.1
490.35278	25.1
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499.87048	16.7
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503.28156	460.5
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503.40857	4397.5
503.51306	14.1
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504.00504	92.6
504.1015	107.1
504.28119	112.1
504.33899	488.1
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504.84418	21.3
504.90775	82.3
508.37268	104.8
512.02557	36.2
515.44641	10.0
516.3161	55.3
517.30371	50.1
517.95319	17.9
518.03143	9.2
518.16302	13.7
518.26044	6.0
519.89313	38.0
520.24475	92.0
520.86407	90.1
521.20306	29.0
521.24603	141.1
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521.34381	907.0
521.41925	39162.5
521.72491	112.8
521.81158	161.1
521.84753	159.6
521.94556	93.2
521.98315	157.7
522.0036	130.8
522.09723	123.1
522.17413	77.0
522.20465	53.2
522.29242	346.7
522.35443	2910.2
522.4231	4441.1
522.50952	166.1
522.53821	72.5
522.59772	21.8
522.62445	39.2
522.68793	15.0
522.71179	32.4
522.76495	120.5
522.80292	90.3
522.85492	21.1
522.89941	19.4
522.92999	17.7
522.98401	79.1
523.01752	76.0
523.06964	17.0
523.31616	7.0
523.38782	24.1
523.62653	49.0
523.77808	45.7
524.36688	23.0
524.41461	18.0
524.55005	14.2
524.94659	6.2
525.02002	9.0
528.11627	22.1
531.93347	41.7
533.34045	19.1
533.37988	11.0
534.27979	22.6
535.30841	27.7
536.02533	11.3
538.90363	33.1
547.81226	50.3
567.22382	23.8
583.10754	9.4
654.44861	21.3
673.26447	34.2
697.57983	45.2
707.9859	19.8
716.71185	30.5
733.47235	6.3
765.24902	5.1
770.51617	21.8
795.14563	41.0
807.06549	30.1
813.95618	29.4
827.15265	20.6
829.4101	86.2
836.67731	25.2
923.92584	7.0
938.3576	21.6
938.48572	18.8
940.10541	19.0
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1039.82935	11.0
1056.62769	37.2
1058.69739	19.0
1063.80786	24.1
1064.74756	7.2
1076.08447	59.3
1095.18201	122.7
1104.36658	22.8
1171.64429	11.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IQM
PEPMASS=521.419081
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 86.1086; sirius atomic difference: 4C, 16H; buddy atomic difference: 6C, 14H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IQM
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IQM
SCANS=3033
ADDUCT=[M+H]+
EXACTMASS=520.41178055
FORMULA=N/A
SPLASH=splash10-00di-0054590000-7fb9f81f8b9913ed1f62
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
192.07539	24.0
203.10664	19.0
214.93997	30.0
215.17455	26.0
221.06943	31.0
223.17125	28.0
236.87141	20.0
247.16226	42.0
259.1265	23.0
270.86908	24.0
272.84085	27.0
281.24631	21.0
287.81549	48.0
329.27808	19.0
335.29645	26.0
343.17001	32.0
343.21445	54.0
347.29324	35.0
365.1618	21.0
365.29239	22.0
373.31525	24.0
382.25354	20.0
389.23572	34.0
435.24329	28.0
438.3541	36.0
439.3125	19.0
445.2114	19.0
447.18784	32.0
447.32358	24.0
460.26141	32.0
464.74243	32.0
468.31689	30.0
475.37323	24.0
483.37823	27.0
494.1322	28.0
494.32181	28.0
496.96899	16.0
503.32535	25.0
503.40875	27.0
507.4137	31.0
518.31647	44.0
519.29346	30.0
519.31647	40.0
520.28857	30.0
520.34088	29.0
520.91858	31.0
521.34717	70.0
521.42322	72.0
522.41809	58.0
522.58575	18.0
523.36249	29.0
524.38446	32.0
748.52112	18.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IQN
PEPMASS=521.419078
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 86.1086; sirius atomic difference: 6C, 14H; buddy atomic difference: 6C, 14H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IQN
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IQN
SCANS=3034
ADDUCT=[M+H]+
EXACTMASS=520.4117779000001
FORMULA=N/A
SPLASH=splash10-00di-0233290000-51a625d5ca18a126f26f
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
81.07046	46.0
86.88245	37.0
95.08514	27.0
97.06541	34.0
97.10033	87.0
101.06155	46.0
105.0689	63.0
107.08284	36.0
115.06906	27.0
117.06498	27.0
119.08378	23.0
121.09857	108.0
123.11794	136.0
133.09297	20.0
135.09076	31.0
135.11678	33.0
139.11136	94.0
139.74692	44.0
140.116	25.0
145.10049	35.0
151.11705	91.0
153.0986	30.0
156.15125	31.0
159.12189	21.0
161.09123	31.0
163.15457	35.0
165.12537	18.0
165.16035	31.0
169.07384	34.0
173.12625	29.0
177.12621	30.0
179.17368	34.0
181.157	33.0
183.12157	48.0
185.13051	21.0
187.15157	49.0
188.65222	21.0
189.11971	40.0
189.16351	186.0
199.15105	58.0
203.01707	32.0
205.17023	24.0
207.1403	23.0
207.17419	298.0
208.17874	37.0
209.01289	40.0
209.15115	31.0
210.44873	22.0
211.15068	19.0
217.1207	26.0
219.17001	43.0
220.03035	28.0
221.12199	59.0
221.18579	21.0
225.04216	27.0
225.18521	30.0
227.06688	26.0
227.20598	21.0
229.01413	34.0
229.0479	22.0
230.92175	28.0
231.16789	24.0
233.22311	24.0
235.17975	49.0
239.08958	39.0
239.12523	18.0
239.1622	27.0
241.14098	27.0
245.22404	42.0
251.03888	24.0
253.04797	27.0
255.09486	32.0
262.22623	37.0
264.11267	19.0
265.21042	22.0
269.1066	34.0
270.19275	30.0
274.17834	44.0
275.20123	32.0
277.11832	29.0
277.22357	27.0
279.22507	118.0
280.20523	25.0
280.23465	59.0
285.21997	23.0
289.21274	24.0
292.21277	18.0
295.19452	38.0
297.09122	28.0
297.22003	34.0
297.26425	28.0
311.27832	56.0
314.15311	30.0
315.30798	25.0
319.22751	22.0
322.12479	43.0
324.26233	33.0
326.12891	29.0
327.03268	33.0
327.26669	24.0
329.28912	96.0
330.29214	42.0
331.26852	28.0
333.23639	25.0
333.2663	31.0
333.31064	66.0
337.14731	24.0
337.1937	21.0
338.17719	24.0
339.39108	25.0
341.25006	30.0
342.2471	32.0
343.27338	20.0
345.15042	25.0
345.28082	61.0
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525.32373	54.0
525.39868	19.0
541.29004	32.0
786.50342	26.0
1211.83911	34.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IQO
PEPMASS=521.419087
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 86.1086; sirius atomic difference: 6C, 14H; buddy atomic difference: 6C, 14H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IQO
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IQO
SCANS=3035
ADDUCT=[M+H]+
EXACTMASS=520.41178683
FORMULA=N/A
SPLASH=splash10-00di-0326690000-828fddf96a925ac2a9c5
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
109.09954	32.0
124.12373	46.0
125.13519	33.0
131.08859	39.0
140.11617	28.0
142.05515	25.0
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184.1221	17.0
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223.16576	44.0
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523.61255	23.0
524.34192	28.0
524.43182	16.0
525.63318	20.0
526.31494	43.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IQP
PEPMASS=521.419096
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 86.1086; sirius atomic difference: 6C, 14H; buddy atomic difference: 6C, 14H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IQP
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IQP
SCANS=3036
ADDUCT=[M+H]+
EXACTMASS=520.4117959600001
FORMULA=N/A
SPLASH=splash10-00dj-0457690000-f3bc138353e93f6d071a
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
82.24512	43.0
107.0873	54.0
125.09908	35.0
142.9399	40.0
144.0936	31.0
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153.09074	42.0
161.13156	18.0
171.11948	39.0
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203.01997	30.0
207.01543	25.0
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293.2251	33.0
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321.27881	27.0
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353.30405	25.0
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440.36316	55.0
449.28424	20.0
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459.36533	32.0
467.24518	23.0
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473.8045	43.0
475.37402	76.0
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483.29239	23.0
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485.35767	21.0
485.39197	23.0
486.37164	34.0
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522.3399	52.0
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523.41266	70.0
523.44489	71.0
525.3244	48.0
525.84058	19.0
527.15948	27.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IQQ
PEPMASS=521.419058
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 86.1086; sirius atomic difference: 6C, 14H; buddy atomic difference: 6C, 14H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IQQ
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IQQ
SCANS=3037
ADDUCT=[M+H]+
EXACTMASS=520.4117575
FORMULA=N/A
SPLASH=splash10-00dj-0709070000-f86ad5004b31ffeb43cd
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
113.06277	85.0
119.08936	88.0
121.10085	78.0
123.07583	104.0
137.09421	95.0
181.08076	76.0
189.16425	112.0
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347.29306	99.0
348.29895	130.0
483.30014	81.0
519.35083	85.0
522.59326	283.0
523.25543	104.0
523.60663	144.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IQR
PEPMASS=521.419103
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 86.1086; buddy atomic difference: 6C, 14H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IQR
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IQR
SCANS=3038
ADDUCT=[M+H]+
EXACTMASS=520.4118034100001
FORMULA=N/A
SPLASH=splash10-00di-0134490000-a5ebf7c26fdfcc507935
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
123.11195	17.0
131.08945	36.0
175.67133	31.0
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190.17412	50.0
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259.24072	30.0
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288.92459	24.0
297.24997	21.0
315.78857	31.0
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345.23511	24.0
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351.26999	27.0
370.9024	21.0
383.23599	27.0
392.28339	46.0
393.29843	41.0
401.34387	24.0
426.82367	20.0
438.98044	26.0
442.18027	18.0
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462.12726	19.0
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481.17102	37.0
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486.15439	24.0
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519.22394	30.0
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521.28625	35.0
521.33545	45.0
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522.24146	38.0
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522.60455	16.0
523.36871	22.0
523.41748	21.0
524.42224	19.0
525.11798	18.0
525.29834	27.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IQS
PEPMASS=521.419173
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 86.1087; sirius atomic difference: 6C, 14H; buddy atomic difference: 6C, 14H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IQS
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IQS
SCANS=3039
ADDUCT=[M+H]+
EXACTMASS=520.41187283
FORMULA=N/A
SPLASH=splash10-00di-0124690000-b243131587bfaa996d0b
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
163.14742	29.0
173.09665	42.0
189.21797	20.0
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213.00842	26.0
225.18906	28.0
235.13425	32.0
248.87881	28.0
249.14519	31.0
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260.20956	28.0
279.2291	33.0
289.21652	22.0
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302.13831	29.0
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327.26022	22.0
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337.18658	34.0
339.24887	23.0
345.27411	26.0
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348.2923	38.0
371.25562	24.0
387.31299	21.0
403.32141	28.0
409.31796	37.0
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506.42136	26.0
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518.617	16.0
519.32367	74.0
519.37921	79.0
520.0296	18.0
520.34473	61.0
521.16333	34.0
521.35339	48.0
521.41583	255.0
522.42297	78.0
523.24695	23.0
523.42926	27.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IQT
PEPMASS=521.419157
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 86.1087; buddy atomic difference: 6C, 14H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IQT
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IQT
SCANS=3040
ADDUCT=[M+H]+
EXACTMASS=520.41185681
FORMULA=N/A
SPLASH=splash10-00di-0234390000-0c4a283dedff8f6a4a99
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
80.94728	27.0
85.06359	40.0
97.0014	33.0
97.10011	51.0
98.83997	27.0
107.08594	56.0
109.09694	22.0
119.08187	32.0
125.05758	37.0
135.1124	43.0
139.11142	49.0
149.09259	25.0
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155.14967	26.0
163.14986	44.0
172.98648	38.0
174.09796	27.0
189.16454	59.0
190.17305	30.0
200.15051	29.0
203.13165	31.0
205.15584	36.0
207.20708	38.0
208.18213	22.0
209.18544	24.0
215.14743	45.0
219.17628	32.0
219.20602	24.0
221.14415	29.0
225.18181	30.0
226.19006	21.0
229.02533	22.0
235.1627	36.0
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259.0625	32.0
277.21057	32.0
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281.17548	38.0
283.24109	19.0
297.07846	41.0
313.20883	23.0
327.23541	24.0
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328.17856	44.0
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331.2612	18.0
342.26056	37.0
345.24542	63.0
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350.30096	37.0
355.26437	23.0
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356.26822	28.0
357.79703	22.0
360.26422	32.0
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562.3324	19.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IQU
PEPMASS=521.41916
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 86.1087; sirius atomic difference: 6C, 14H; buddy atomic difference: 6C, 14H); potential ISF/adduct/isotope [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IQU
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IQU
SCANS=3041
ADDUCT=[M+H]+
EXACTMASS=520.41185961
FORMULA=N/A
SPLASH=splash10-0uk9-0766590000-3618ae8e429fed831af7
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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577.37384	26.0
683.89209	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IQV
PEPMASS=521.419258
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=50.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 86.1088; sirius atomic difference: 6C, 14H; buddy atomic difference: 6C, 14H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IQV
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IQV
SCANS=3042
ADDUCT=[M+H]+
EXACTMASS=520.41195807
FORMULA=N/A
SPLASH=splash10-00di-2965260000-138080038fe82a72847f
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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1797.09387	11.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IQW
PEPMASS=521.419282
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 86.1088; sirius atomic difference: 1C, 10H, 1B, 5N, -1O; buddy atomic difference: 6C, 14H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IQW
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IQW
SCANS=3043
ADDUCT=[M+H]+
EXACTMASS=520.41198196
FORMULA=N/A
SPLASH=splash10-00di-0235970000-c2d71be609affac8b12b
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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529.23004	34.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IQX
PEPMASS=521.419224
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 86.1087; sirius atomic difference: 4C, 16H; buddy atomic difference: 6C, 14H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IQX
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IQX
SCANS=3044
ADDUCT=[M+H]+
EXACTMASS=520.41192409
FORMULA=N/A
SPLASH=splash10-00dj-1658890000-5cbb44e3caa3fa67f26c
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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696.4682	22.0
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871.56738	24.0
1337.86194	22.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IQY
PEPMASS=521.419203
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 86.1087; sirius atomic difference: 6C, 14H; buddy atomic difference: 6C, 14H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IQY
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IQY
SCANS=3045
ADDUCT=[M+H]+
EXACTMASS=520.41190308
FORMULA=N/A
SPLASH=splash10-0uk9-0255590000-2d6b8f0b2f07ea1075af
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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525.42548	21.0
937.97034	16.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IQZ
PEPMASS=521.419202
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 86.1087; sirius atomic difference: 6C, 14H; buddy atomic difference: 6C, 14H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IQZ
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IQZ
SCANS=3046
ADDUCT=[M+H]+
EXACTMASS=520.4119024400001
FORMULA=N/A
SPLASH=splash10-00fr-2932070000-3d09cb7f2b6e275528f1
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IR0
PEPMASS=521.419254
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 86.1088; sirius atomic difference: 6C, 14H; buddy atomic difference: 6C, 14H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IR0
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IR0
SCANS=3047
ADDUCT=[M+H]+
EXACTMASS=520.41195415
FORMULA=N/A
SPLASH=splash10-0uxr-0454590000-158a0c3da69e7ee0a270
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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523.6051	100.0
524.43256	36.0
524.6059	18.0
539.52637	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IR1
PEPMASS=521.419395
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 86.1089; sirius atomic difference: 6C, 14H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IR1
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IR1
SCANS=3048
ADDUCT=[M+H]+
EXACTMASS=520.41209457
FORMULA=N/A
SPLASH=splash10-052k-0924000000-a1217f4476ec19d95213
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
123.11546	95.0
133.10234	92.0
145.10126	147.0
157.10294	95.0
161.13057	82.0
189.16544	301.0
207.17303	129.0
261.22278	84.0
329.28677	83.0
347.29495	201.0
353.19626	84.0
475.37177	78.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IR2
PEPMASS=521.419368
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 86.1089; sirius atomic difference: 6C, 14H; buddy atomic difference: 6C, 14H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IR2
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IR2
SCANS=3049
ADDUCT=[M+H]+
EXACTMASS=520.4120681
FORMULA=N/A
SPLASH=splash10-052k-1924010000-7ab7a34f130030e60aee
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
91.05372	99.0
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120.08976	121.0
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137.09706	196.0
137.13708	107.0
139.11368	78.0
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207.17566	353.0
249.1781	85.0
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311.27744	103.0
319.25684	91.0
329.28073	239.0
345.27432	194.0
347.26233	82.0
347.29517	309.0
373.27036	131.0
467.40042	119.0
519.36469	81.0
521.41541	173.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IR3
PEPMASS=521.419362
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 86.1089; sirius atomic difference: 6C, 14H; buddy atomic difference: 6C, 14H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IR3
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IR3
SCANS=3050
ADDUCT=[M+H]+
EXACTMASS=520.41206192
FORMULA=N/A
SPLASH=splash10-0fk9-0879570000-65d9350770b35ad81fe5
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
83.04762	34.0
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432.3251	20.0
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441.38785	50.0
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445.077	30.0
457.39197	25.0
458.41116	49.0
461.61298	38.0
465.36606	25.0
467.39359	24.0
468.38242	28.0
469.35999	21.0
473.03091	26.0
477.31403	26.0
483.40363	35.0
485.4046	92.0
486.39441	21.0
487.41205	16.0
489.40735	27.0
500.39859	41.0
501.37778	40.0
501.42349	48.0
502.40799	19.0
503.40894	307.0
504.3439	30.0
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518.29138	23.0
518.39233	41.0
518.96796	19.0
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520.35632	21.0
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520.97058	38.0
521.27289	41.0
521.33972	18.0
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522.42017	24.0
522.47327	41.0
522.60474	30.0
523.33801	24.0
523.37909	22.0
903.02051	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IR4
PEPMASS=521.419306
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 86.1088; sirius atomic difference: 6C, 14H; buddy atomic difference: 6C, 14H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IR4
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IR4
SCANS=3051
ADDUCT=[M+H]+
EXACTMASS=520.41200637
FORMULA=N/A
SPLASH=splash10-00di-0867490000-0c1a80710eb1e80a4424
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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83.08524	31.0
88.3288	24.0
95.08855	84.0
97.05996	24.0
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121.10177	38.0
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123.1063	42.0
125.13084	66.0
129.05563	328.0
130.05469	29.0
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135.11403	41.0
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525.30121	24.0
525.34277	23.0
525.43408	32.0
526.15289	27.0
527.63574	27.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IR5
PEPMASS=521.419313
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 86.1088; sirius atomic difference: 4C, 16H; buddy atomic difference: 6C, 14H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IR5
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IR5
SCANS=3052
ADDUCT=[M+H]+
EXACTMASS=520.41201312
FORMULA=N/A
SPLASH=splash10-00di-0424290100-1b787ddc02f124ba8e89
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
81.03205	44.0
109.07559	40.0
119.08068	36.0
126.13386	32.0
133.10164	64.0
136.95195	20.0
137.08899	36.0
137.13164	34.0
139.07455	28.0
145.10445	34.0
148.10765	36.0
151.10971	35.0
161.98555	30.0
171.09929	27.0
173.1196	19.0
174.63197	35.0
179.11812	27.0
189.16982	35.0
195.71788	34.0
198.12851	43.0
207.17159	98.0
208.14281	48.0
215.14346	30.0
231.13466	37.0
246.07986	19.0
253.20779	32.0
258.93564	27.0
279.11203	23.0
279.2308	22.0
297.24442	36.0
300.80515	32.0
313.30453	37.0
319.17297	19.0
327.19885	28.0
327.22	34.0
329.28238	37.0
333.17252	20.0
337.15463	24.0
345.23056	30.0
345.28232	17.0
346.28027	33.0
347.2547	65.0
347.29031	140.0
353.17902	27.0
359.80124	25.0
363.29663	21.0
374.2764	29.0
385.1846	20.0
385.30771	19.0
405.30304	40.0
407.28357	27.0
427.21411	33.0
439.31311	45.0
450.31259	36.0
454.27243	22.0
461.38773	18.0
461.76077	25.0
463.19809	34.0
465.29669	25.0
466.31305	39.0
475.29245	23.0
485.12122	33.0
485.26239	23.0
494.28912	22.0
501.40042	28.0
503.39627	69.0
504.4187	45.0
506.60355	17.0
507.42224	20.0
518.37866	36.0
519.24847	35.0
519.39337	34.0
520.26343	32.0
520.39301	26.0
521.25153	23.0
521.28943	52.0
521.32349	25.0
521.42334	257.0
522.33282	32.0
522.42657	80.0
522.61115	24.0
523.24286	21.0
523.30389	17.0
523.33948	42.0
523.41827	17.0
523.99286	114.0
524.33032	109.0
524.4248	37.0
524.66852	67.0
525.01685	43.0
525.2843	36.0
526.02008	19.0
541.34662	22.0
666.42261	24.0
696.44971	39.0
717.94318	30.0
741.44141	17.0
755.47479	29.0
766.46027	30.0
773.00732	43.0
775.51617	24.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IR6
PEPMASS=521.419386
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 86.1089; buddy atomic difference: 6C, 14H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IR6
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IR6
SCANS=3053
ADDUCT=[M+H]+
EXACTMASS=520.412086
FORMULA=N/A
SPLASH=splash10-00di-0927380000-39e647449410bd06230f
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
124.08374	37.0
126.97019	37.0
133.09949	27.0
135.11523	30.0
138.09723	23.0
147.10068	30.0
161.13281	34.0
174.22453	40.0
189.1584	34.0
192.18604	30.0
235.16339	38.0
263.24207	22.0
276.90543	24.0
308.87009	28.0
312.84378	24.0
320.87671	30.0
329.2847	43.0
345.23572	30.0
347.28738	42.0
364.29538	25.0
368.7923	34.0
406.97433	19.0
407.32321	37.0
419.17093	16.0
419.31906	22.0
436.86755	21.0
479.3053	24.0
501.3876	28.0
507.40643	24.0
519.16382	22.0
519.41638	18.0
520.15161	35.0
521.35693	58.0
521.39392	30.0
522.60876	18.0
523.43848	22.0
524.39008	18.0
525.42499	22.0
646.94202	18.0
1025.68958	17.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IR7
PEPMASS=521.41937
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 86.1089; sirius atomic difference: 6C, 14H; buddy atomic difference: 6C, 14H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IR7
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IR7
SCANS=3054
ADDUCT=[M+H]+
EXACTMASS=520.4120699700001
FORMULA=N/A
SPLASH=splash10-00di-1326290000-cdb84f4aaa716b44b4bf
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
83.08772	36.0
85.04535	26.0
95.08463	63.0
97.09698	43.0
98.10559	47.0
98.95683	33.0
135.11406	33.0
141.09813	36.0
141.12505	28.0
151.11304	32.0
161.12836	50.0
165.13058	38.0
165.15863	34.0
173.12894	25.0
179.14232	64.0
189.16205	103.0
190.16397	28.0
208.175	21.0
219.21263	24.0
220.98489	26.0
233.22157	23.0
249.18036	32.0
249.22322	35.0
253.17502	27.0
261.18021	36.0
277.21613	24.0
278.21701	35.0
279.19904	24.0
279.22858	19.0
281.24423	31.0
285.13803	29.0
294.85468	20.0
299.25702	26.0
308.26541	44.0
316.21301	26.0
319.24783	31.0
320.30829	43.0
327.23236	28.0
329.24844	36.0
329.28339	20.0
331.25861	29.0
335.18427	22.0
345.23465	34.0
345.28552	68.0
347.29617	163.0
347.93454	45.0
348.26508	27.0
348.2988	41.0
363.30771	28.0
366.09113	38.0
379.95477	34.0
391.28201	33.0
392.29178	58.0
399.16724	40.0
413.18445	16.0
438.15427	31.0
443.15125	16.0
453.21008	29.0
457.38614	21.0
459.34863	27.0
465.36395	17.0
467.33838	16.0
467.40628	23.0
468.38425	24.0
472.35172	25.0
478.29477	25.0
480.297	34.0
481.2789	21.0
483.10315	20.0
484.30521	25.0
485.39853	67.0
503.41983	88.0
504.40872	59.0
519.14783	20.0
519.37488	35.0
521.18829	34.0
521.26672	28.0
521.33826	82.0
521.41754	458.0
522.3446	26.0
522.42572	123.0
522.59192	80.0
523.29254	19.0
523.42621	76.0
524.34583	25.0
524.43274	20.0
524.46075	36.0
525.23602	16.0
525.42395	31.0
526.49182	34.0
542.77429	27.0
688.33081	23.0
976.53516	31.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IR8
PEPMASS=521.41937
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 86.1089; sirius atomic difference: 6C, 14H; buddy atomic difference: 6C, 14H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IR8
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IR8
SCANS=3055
ADDUCT=[M+H]+
EXACTMASS=520.41207048
FORMULA=N/A
SPLASH=splash10-00di-0224590000-7983e36debaf4887fde6
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
111.11301	19.0
137.09593	26.0
145.10063	21.0
147.11734	41.0
149.31001	29.0
161.09599	22.0
171.11732	42.0
175.14853	34.0
184.88979	25.0
189.16289	22.0
193.05025	31.0
207.14134	23.0
207.17322	67.0
213.03778	20.0
218.1611	19.0
219.17554	46.0
235.08163	38.0
277.21555	53.0
279.23325	26.0
280.21109	20.0
296.85254	31.0
309.20535	31.0
313.21167	28.0
318.2384	34.0
329.28546	32.0
330.14893	25.0
333.08139	23.0
337.20154	25.0
345.27411	22.0
347.29877	63.0
348.25754	36.0
348.29675	23.0
350.68692	29.0
351.23914	32.0
351.9805	20.0
354.14966	41.0
355.2254	21.0
359.76385	17.0
364.25751	18.0
373.27185	29.0
377.2814	26.0
389.32803	17.0
400.15207	22.0
431.35986	26.0
438.31433	26.0
439.2225	16.0
446.36066	43.0
447.34955	28.0
451.34454	33.0
457.37537	64.0
457.42386	26.0
458.31503	34.0
462.88181	18.0
465.33554	38.0
468.34131	22.0
469.77332	28.0
475.33148	27.0
475.37003	38.0
477.22665	26.0
477.98868	21.0
483.26401	42.0
483.31693	22.0
496.29437	28.0
497.65872	20.0
502.27737	33.0
502.319	22.0
502.39795	34.0
503.33905	26.0
503.41287	26.0
504.40787	29.0
505.3963	32.0
519.30078	61.0
519.36749	48.0
519.40576	39.0
520.32404	61.0
520.37488	28.0
521.26489	25.0
521.3761	23.0
521.41895	258.0
522.41479	76.0
522.6228	22.0
523.28717	17.0
523.3335	49.0
523.38611	54.0
523.58459	27.0
524.30499	33.0
524.34955	23.0
525.42572	17.0
526.30725	45.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IR9
PEPMASS=521.419356
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 86.1089; sirius atomic difference: 6C, 14H; buddy atomic difference: 6C, 14H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IR9
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IR9
SCANS=3056
ADDUCT=[M+H]+
EXACTMASS=520.4120562
FORMULA=N/A
SPLASH=splash10-00g1-2932080000-6f70bb0d18c09658538d
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
69.0696	145.0
81.07149	298.0
83.08734	124.0
87.04477	85.0
89.06098	145.0
93.07146	127.0
95.08611	459.0
97.06568	112.0
97.10153	139.0
105.06818	95.0
107.0856	207.0
109.10083	380.0
111.08167	135.0
111.11529	191.0
117.07148	83.0
119.08516	326.0
121.06406	90.0
121.10169	467.0
123.11631	85.0
127.07407	88.0
131.08197	86.0
133.08615	213.0
133.10187	353.0
135.08	104.0
135.11819	171.0
137.0957	132.0
137.13293	131.0
139.11122	1034.0
143.08755	77.0
145.10152	146.0
147.11514	123.0
149.13161	224.0
151.11223	121.0
151.15062	157.0
157.09929	118.0
161.09705	116.0
161.13179	120.0
162.13669	84.0
165.12965	104.0
171.1165	112.0
175.14772	155.0
177.11661	153.0
187.14587	101.0
189.12575	88.0
189.16409	281.0
191.18137	171.0
195.13968	105.0
201.16318	99.0
207.17488	350.0
217.15665	94.0
217.19406	117.0
221.15347	161.0
221.19005	78.0
223.16527	173.0
224.20262	146.0
235.20607	188.0
249.18558	196.0
249.22351	106.0
251.20085	161.0
251.22766	93.0
261.22153	92.0
263.20364	83.0
263.23709	88.0
265.21686	156.0
269.22458	96.0
277.21735	140.0
279.23221	363.0
327.2691	98.0
329.28192	182.0
345.28113	209.0
346.28442	92.0
347.29407	783.0
348.29874	287.0
365.30591	111.0
377.21497	81.0
451.2608	154.0
467.38788	199.0
474.30612	89.0
485.4006	117.0
486.39746	98.0
501.38577	136.0
502.39767	126.0
503.39169	97.0
504.40143	84.0
518.32263	191.0
518.35376	240.0
519.25769	280.0
519.32172	422.0
519.35651	409.0
520.36255	186.0
521.26093	110.0
521.34668	323.0
521.42053	312.0
522.34808	232.0
522.42065	169.0
523.33234	392.0
523.42291	83.0
523.82965	176.0
524.33942	947.0
524.841	348.0
525.28595	162.0
525.33752	233.0
526.34125	1035.0
526.84302	88.0
569.31134	80.0
613.33441	123.0
657.36346	124.0
701.38947	87.0
745.42291	152.0
789.43567	136.0
809.53973	88.0
853.57788	78.0
1025.67883	117.0
1029.6969	387.0
1030.68005	93.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IRA
PEPMASS=521.419498
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 86.109; sirius atomic difference: 6C, 14H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IRA
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IRA
SCANS=3057
ADDUCT=[M+H]+
EXACTMASS=520.412198258987
FORMULA=N/A
SPLASH=splash10-00di-1412490000-ab82c54eb2d40baac40b
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=N/A
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
83.08485	26.0
95.08463	26.0
119.08545	26.0
123.11584	26.0
139.11066	26.0
174.13054	26.0
175.13849	53.0
207.16895	26.0
279.23102	26.0
329.28525	26.0
347.28998	53.0
443.38596	26.0
457.39957	26.0
467.38617	53.0
485.35559	26.0
503.41037	79.0
521.33032	53.0
521.35291	26.0
521.37225	26.0
521.41742	105.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IRB
PEPMASS=521.419471
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 86.109; sirius atomic difference: 6C, 14H; buddy atomic difference: 6C, 14H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IRB
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IRB
SCANS=3058
ADDUCT=[M+H]+
EXACTMASS=520.41217146
FORMULA=N/A
SPLASH=splash10-0uxr-0655590000-ceab9a53534989ed6640
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
81.07453	19.0
83.05062	84.0
83.09021	33.0
85.06785	36.0
85.10332	28.0
85.32862	22.0
89.22247	37.0
97.10167	27.0
99.04431	32.0
101.06223	36.0
109.09989	62.0
111.04496	254.0
112.04967	54.0
113.06049	84.0
114.98624	39.0
115.03983	35.0
117.06757	36.0
121.06272	31.0
121.10468	28.0
123.0802	34.0
123.11528	65.0
125.12967	53.0
127.11433	38.0
129.05672	162.0
129.09026	26.0
133.10085	71.0
135.11848	22.0
137.06735	22.0
137.09805	32.0
137.12712	29.0
140.07005	61.0
142.13039	47.0
143.08649	59.0
147.06439	40.0
147.11801	37.0
151.11319	28.0
151.14624	30.0
155.00067	31.0
155.08511	37.0
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527.34674	31.0
533.40076	36.0
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1026.68958	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IRC
PEPMASS=521.41946
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 86.109; buddy atomic difference: 6C, 14H); potential ISF/adduct/isotope [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IRC
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IRC
SCANS=3059
ADDUCT=[M+H]+
EXACTMASS=520.4121599800001
FORMULA=N/A
SPLASH=splash10-0uxr-0646790000-aa15bb59eeeb5907fc1c
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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525.31769	18.0
526.33954	37.0
526.4223	35.0
540.64301	29.0
541.09204	19.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IRD
PEPMASS=521.419442
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 86.1089; sirius atomic difference: 6C, 14H; buddy atomic difference: 6C, 14H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IRD
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IRD
SCANS=3060
ADDUCT=[M+H]+
EXACTMASS=520.41214169
FORMULA=N/A
SPLASH=splash10-00di-0325390000-b1071a056cf5f7de8d5a
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
81.06796	43.0
89.05629	26.0
93.54211	31.0
111.11644	32.0
112.1218	32.0
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133.10101	97.0
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139.10501	54.0
153.12813	41.0
163.11203	34.0
166.13029	35.0
173.09335	37.0
173.11444	38.0
186.93416	17.0
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203.17012	26.0
207.17461	58.0
219.94011	21.0
223.16479	31.0
229.15871	22.0
240.12962	26.0
242.14328	33.0
257.1889	31.0
261.14444	22.0
279.23273	40.0
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297.23267	17.0
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336.84381	19.0
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486.32141	25.0
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519.29199	18.0
519.3653	72.0
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523.22363	20.0
523.28809	30.0
523.36224	54.0
523.44061	26.0
524.30951	21.0
525.04395	21.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IRE
PEPMASS=521.41941
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 86.1089; sirius atomic difference: 6C, 14H; buddy atomic difference: 6C, 14H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IRE
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IRE
SCANS=3061
ADDUCT=[M+H]+
EXACTMASS=520.41211016
FORMULA=N/A
SPLASH=splash10-00di-0234290000-7e32ecd8d5e26c6a3551
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
80.1721	34.0
82.61769	26.0
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105.06837	30.0
107.96625	20.0
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234.19656	42.0
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263.49902	30.0
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297.15198	18.0
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318.28622	26.0
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487.30505	31.0
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504.34729	38.0
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520.40088	47.0
520.44604	23.0
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521.42163	729.0
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523.42505	49.0
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525.11798	18.0
525.29553	24.0
525.38318	24.0
525.62091	24.0
526.30035	35.0
717.50604	16.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IRF
PEPMASS=521.419437
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 86.1089; sirius atomic difference: 6C, 14H; buddy atomic difference: 6C, 14H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IRF
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IRF
SCANS=3062
ADDUCT=[M+H]+
EXACTMASS=520.4121367
FORMULA=N/A
SPLASH=splash10-00di-0344490000-b8b904406b7b78fb2e2e
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
83.04832	38.0
97.06003	36.0
99.11837	35.0
127.11103	28.0
131.08437	30.0
135.00093	26.0
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524.36029	33.0
525.29651	28.0
910.17902	28.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IRG
PEPMASS=521.419468
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 86.109; sirius atomic difference: 6C, 14H; buddy atomic difference: 6C, 14H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IRG
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IRG
SCANS=3063
ADDUCT=[M+H]+
EXACTMASS=520.41216769
FORMULA=N/A
SPLASH=splash10-00dj-0558490000-5023372cb60a3c96730d
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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542.88239	17.0
791.62756	40.0
1027.72852	26.0
1454.15222	33.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IRH
PEPMASS=521.419446
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 86.1089; sirius atomic difference: 6C, 14H; buddy atomic difference: 6C, 14H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IRH
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IRH
SCANS=3064
ADDUCT=[M+H]+
EXACTMASS=520.41214558
FORMULA=N/A
SPLASH=splash10-00di-0334290000-c919f3212b3f9bfe3c8d
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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539.30725	38.0
564.26337	16.0
875.49646	43.0
881.06335	24.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IRI
PEPMASS=521.42567
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 86.1152; sirius atomic difference: 5C, 14H, 2N, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IRI
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IRI
SCANS=3065
ADDUCT=[M+H]+
EXACTMASS=520.41837013
FORMULA=N/A
SPLASH=splash10-0551-0679210000-6430a8ac1c7895f3fe72
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IRJ
PEPMASS=521.419906
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=36.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 86.1094; sirius atomic difference: 6C, 14H; buddy atomic difference: 6C, 14H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IRJ
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IRJ
SCANS=3066
ADDUCT=[M+H]+
EXACTMASS=520.41260554
FORMULA=N/A
SPLASH=splash10-0udi-1665590000-a1ec4d96a429a3e2df9b
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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521.42102	654.0
521.47882	65.0
522.23273	21.0
522.29938	69.0
522.35651	93.0
522.4223	261.0
523.25397	37.0
523.29053	33.0
523.36676	106.0
523.43823	904.0
523.81396	15.0
523.99042	16.0
524.3736	109.0
524.43469	219.0
524.89697	45.0
525.26996	23.0
525.3515	20.0
525.40558	41.0
525.4978	33.0
526.27692	28.0
526.35822	19.0
565.31702	17.0
575.33179	17.0
579.30334	16.0
597.37146	26.0
597.39862	28.0
800.43079	22.0
820.547	25.0
825.5318	49.0
851.59607	26.0
1666.00037	24.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IRK
PEPMASS=521.419597
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 86.1091; sirius atomic difference: 6C, 14H; buddy atomic difference: 6C, 14H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IRK
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IRK
SCANS=3067
ADDUCT=[M+H]+
EXACTMASS=520.41229737
FORMULA=N/A
SPLASH=splash10-00di-0445390000-ed668ddd7b5a49acaf75
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
80.82771	27.0
95.08063	25.0
96.0881	43.0
101.09778	33.0
107.08372	32.0
111.11255	28.0
123.11749	102.0
125.00817	29.0
133.07922	33.0
135.11746	54.0
137.0592	42.0
137.13518	35.0
138.10086	44.0
139.11298	32.0
141.08919	30.0
143.61977	16.0
147.11569	24.0
149.13271	32.0
151.11526	41.0
155.10748	64.0
164.12173	29.0
165.16708	34.0
177.1658	59.0
179.28349	18.0
189.16818	64.0
190.17047	80.0
203.14412	29.0
204.99922	36.0
205.02582	32.0
207.17868	91.0
208.50414	16.0
215.15294	24.0
221.15694	32.0
223.14082	25.0
227.06642	43.0
228.07457	49.0
228.10976	40.0
233.22404	17.0
237.1853	27.0
241.20311	25.0
247.17763	28.0
259.11731	24.0
265.05096	25.0
277.21844	16.0
278.83035	23.0
279.22882	30.0
279.52353	16.0
281.22943	26.0
285.26221	38.0
291.24533	27.0
291.99524	25.0
292.08835	23.0
296.06818	30.0
298.34924	55.0
299.15323	23.0
305.18646	28.0
319.27127	31.0
320.2995	21.0
322.30725	27.0
323.25687	33.0
325.72437	30.0
328.28085	21.0
329.28925	25.0
332.22964	28.0
333.31229	32.0
338.88797	38.0
341.24091	35.0
343.22528	63.0
345.28152	62.0
347.29208	220.0
348.29889	115.0
355.24875	28.0
361.27081	20.0
363.18597	35.0
363.28827	27.0
369.27267	17.0
373.27682	22.0
379.2814	18.0
383.2883	41.0
385.3168	71.0
390.29639	29.0
392.29413	21.0
393.28918	16.0
402.31644	34.0
407.27847	29.0
428.93817	28.0
431.27277	18.0
433.15466	31.0
437.20557	51.0
443.41132	29.0
447.32224	31.0
449.34088	28.0
454.23074	24.0
457.37604	28.0
461.36749	21.0
462.0993	20.0
465.03067	29.0
465.38489	26.0
466.34354	41.0
467.36053	26.0
469.33392	23.0
469.38763	33.0
473.36819	20.0
476.17511	21.0
476.21732	35.0
476.40356	21.0
478.23706	16.0
482.27243	26.0
483.31583	23.0
485.36047	26.0
485.39249	37.0
489.36816	20.0
495.17395	32.0
495.31091	32.0
501.32809	18.0
501.41837	22.0
502.39374	33.0
503.37628	23.0
503.4119	20.0
504.28152	31.0
504.39188	29.0
504.44479	24.0
505.28339	28.0
517.27448	33.0
518.26904	30.0
519.22046	32.0
519.2644	105.0
519.36475	63.0
519.47015	21.0
520.14795	28.0
520.27118	22.0
520.40967	20.0
521.18256	23.0
521.27307	42.0
521.33734	23.0
521.42505	631.0
522.26794	58.0
522.33325	28.0
522.42157	210.0
523.00397	34.0
523.27704	38.0
523.3606	53.0
523.42639	61.0
523.99622	37.0
524.26923	22.0
524.33081	18.0
526.41565	18.0
539.32819	29.0
576.716	38.0
738.41949	35.0
739.47449	24.0
768.00232	26.0
774.99585	61.0
775.5094	30.0
802.14209	16.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IRL
PEPMASS=521.419519
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 86.109; sirius atomic difference: 4C, 16H; buddy atomic difference: 6C, 14H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IRL
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IRL
SCANS=3068
ADDUCT=[M+H]+
EXACTMASS=520.4122190100001
FORMULA=N/A
SPLASH=splash10-00di-0126390000-ebf28b4444693b93c1d9
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
89.0578	23.0
133.10344	32.0
137.09409	26.0
139.11749	38.0
143.06616	35.0
173.13316	39.0
189.15977	29.0
192.07855	29.0
207.17546	57.0
209.15714	16.0
228.02806	20.0
240.13014	35.0
251.16473	27.0
255.08475	27.0
259.21036	39.0
260.84387	30.0
267.11862	29.0
281.25061	16.0
288.83231	25.0
295.1236	21.0
301.19934	29.0
304.23166	34.0
306.11584	20.0
315.18668	31.0
321.24625	27.0
329.27945	63.0
332.20474	24.0
341.29199	24.0
345.27185	20.0
347.29651	101.0
348.29507	24.0
352.17377	21.0
360.04422	36.0
362.96243	31.0
385.73953	36.0
387.14175	22.0
387.24588	47.0
387.28589	21.0
387.57611	16.0
389.20273	35.0
391.27481	33.0
396.70993	29.0
397.30505	23.0
399.25842	24.0
403.1221	16.0
415.3168	39.0
439.22827	16.0
443.1777	23.0
443.35184	17.0
449.19333	53.0
458.72321	26.0
465.3688	31.0
476.20456	35.0
477.33606	21.0
479.17935	41.0
479.29013	24.0
486.39453	29.0
487.31812	34.0
503.4205	37.0
504.40692	30.0
514.91864	34.0
519.26343	34.0
519.34637	23.0
519.453	33.0
520.37952	38.0
521.26141	30.0
521.29956	30.0
521.3429	54.0
521.41931	399.0
522.28949	36.0
522.4043	72.0
522.46838	29.0
523.2879	55.0
524.01086	51.0
524.67218	43.0
525.2533	21.0
525.37109	28.0
525.4245	22.0
525.56293	35.0
526.29193	22.0
695.10553	40.0
768.99805	30.0
894.2934	20.0
915.41833	21.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IRM
PEPMASS=521.419535
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 86.109; sirius atomic difference: 6C, 14H; buddy atomic difference: 6C, 14H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IRM
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IRM
SCANS=3069
ADDUCT=[M+H]+
EXACTMASS=520.41223508
FORMULA=N/A
SPLASH=splash10-00dj-0436490000-00d7084d2d62b3057090
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
85.96762	18.0
93.06969	37.0
107.08662	83.0
110.58584	23.0
121.09962	38.0
123.10814	38.0
135.1131	35.0
139.10411	23.0
141.12236	40.0
147.11545	28.0
153.09262	44.0
165.1297	43.0
175.10809	23.0
177.16426	30.0
181.05602	20.0
189.16086	59.0
191.06517	32.0
191.17641	21.0
193.16312	36.0
193.19582	46.0
197.15036	32.0
207.17163	101.0
223.16086	37.0
234.23151	38.0
261.2236	50.0
279.23285	163.0
280.23703	56.0
302.28656	45.0
319.21338	37.0
319.25214	36.0
320.29977	45.0
328.87894	19.0
329.2897	21.0
333.27881	44.0
334.33118	26.0
343.24698	26.0
345.27478	83.0
347.13361	35.0
347.29633	138.0
348.30081	61.0
357.2749	23.0
359.28766	23.0
361.27972	21.0
363.28949	64.0
366.3049	33.0
369.27805	17.0
371.28934	28.0
376.2135	34.0
379.21576	19.0
380.28113	27.0
381.32419	20.0
387.30878	31.0
392.29968	30.0
401.30789	26.0
403.35696	35.0
405.30386	30.0
407.27493	26.0
407.30692	24.0
425.21484	30.0
431.20966	28.0
447.34561	73.0
453.22852	16.0
459.30969	23.0
461.1658	28.0
465.22055	28.0
467.3223	20.0
467.39972	48.0
475.38153	79.0
476.37415	21.0
485.35693	23.0
485.39636	94.0
486.33133	29.0
486.3653	32.0
501.39316	49.0
503.40881	71.0
504.43246	35.0
505.4119	24.0
508.25769	22.0
509.97159	35.0
518.19897	27.0
518.34003	27.0
519.29639	22.0
519.33838	40.0
519.39929	46.0
520.36084	45.0
520.41602	18.0
521.15039	24.0
521.28821	31.0
521.35303	49.0
521.42365	448.0
522.32477	26.0
522.43335	135.0
523.31537	16.0
523.36359	22.0
523.39874	47.0
523.43787	17.0
524.42798	25.0
525.77167	34.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IRN
PEPMASS=521.419522
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 86.109; sirius atomic difference: 4C, 16H; buddy atomic difference: 6C, 14H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IRN
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IRN
SCANS=3070
ADDUCT=[M+H]+
EXACTMASS=520.41222211
FORMULA=N/A
SPLASH=splash10-00di-0365490000-80c11123190ac600103e
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
120.97019	28.0
135.11432	33.0
141.12669	32.0
155.10634	37.0
175.14453	42.0
190.16418	16.0
191.17754	26.0
205.16722	53.0
207.11447	19.0
219.20699	32.0
221.15552	24.0
225.18497	30.0
233.08257	33.0
249.09036	24.0
266.90543	41.0
279.22961	34.0
286.84869	19.0
289.21866	33.0
294.92163	35.0
329.28372	27.0
341.87555	35.0
345.2308	23.0
346.24442	34.0
347.29236	58.0
348.3035	23.0
363.28735	25.0
385.24185	33.0
389.9686	28.0
409.74725	28.0
425.36554	39.0
439.35843	31.0
443.31113	23.0
453.88339	28.0
474.37573	21.0
483.35034	23.0
495.1384	19.0
499.15753	29.0
501.35944	24.0
503.40924	32.0
504.41852	18.0
521.31085	28.0
521.36987	34.0
521.42389	216.0
522.4234	80.0
523.33142	30.0
523.40607	42.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IRO
PEPMASS=521.419551
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 86.1091; sirius atomic difference: 6C, 14H; buddy atomic difference: 6C, 14H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IRO
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IRO
SCANS=3071
ADDUCT=[M+H]+
EXACTMASS=520.41225065
FORMULA=N/A
SPLASH=splash10-0v4i-0557690000-2df6f013d8050dc041bc
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
82.94714	47.0
83.08492	70.0
97.08538	22.0
99.08065	25.0
101.05904	63.0
105.06671	33.0
107.96658	32.0
109.10204	16.0
111.0449	71.0
113.05898	53.0
119.08569	38.0
119.20218	27.0
119.90787	24.0
125.09772	46.0
126.09573	36.0
131.08267	35.0
135.11855	34.0
137.13513	66.0
139.14296	24.0
143.07031	28.0
145.10005	42.0
155.08501	48.0
157.02402	46.0
161.09492	33.0
162.12627	29.0
165.09366	21.0
167.10085	25.0
171.11578	22.0
177.14369	24.0
179.11157	36.0
181.19521	29.0
183.13817	32.0
185.13484	36.0
187.10896	34.0
189.16617	53.0
191.13774	28.0
197.13617	34.0
201.16675	34.0
203.14691	23.0
205.20468	35.0
209.15529	29.0
213.16568	67.0
214.17308	18.0
219.07805	32.0
220.07059	31.0
223.16951	60.0
225.08772	25.0
229.19141	30.0
231.2083	24.0
232.1804	24.0
237.18188	34.0
241.2047	33.0
242.17766	41.0
248.24344	17.0
249.18079	51.0
249.26123	30.0
256.95132	21.0
257.19461	32.0
259.2005	31.0
263.23431	69.0
265.25671	24.0
267.20438	23.0
274.22025	29.0
277.17419	31.0
279.08762	38.0
280.06747	33.0
281.18835	29.0
289.25699	30.0
291.23987	44.0
293.2493	19.0
299.20523	47.0
299.24057	21.0
301.24878	24.0
302.25882	26.0
307.25977	27.0
313.21326	50.0
319.26947	71.0
320.2674	17.0
323.05118	27.0
323.27936	38.0
325.88763	20.0
326.25781	25.0
327.2753	29.0
327.7338	16.0
329.2569	24.0
329.28915	20.0
331.25247	17.0
333.26685	24.0
333.31528	33.0
337.13019	21.0
344.27255	37.0
347.29657	47.0
348.29642	32.0
349.30566	30.0
355.27972	31.0
356.26083	23.0
357.28632	43.0
360.26367	25.0
361.2597	24.0
364.25153	31.0
369.28027	109.0
370.28265	28.0
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375.36328	55.0
376.34476	25.0
377.27817	65.0
377.30661	64.0
378.27335	26.0
380.28638	36.0
381.28003	22.0
382.29413	31.0
385.31311	17.0
387.29004	47.0
389.34555	24.0
390.27188	22.0
391.29001	31.0
391.36234	100.0
393.30566	33.0
393.35727	27.0
395.29016	55.0
397.30984	30.0
403.27985	74.0
403.37177	74.0
404.25803	31.0
405.24249	20.0
405.30063	29.0
405.35907	22.0
406.29987	43.0
406.3569	21.0
406.79068	21.0
408.28796	34.0
415.32538	26.0
419.31619	68.0
419.57538	16.0
432.70758	22.0
448.34549	32.0
449.35474	40.0
450.47281	22.0
455.39111	53.0
456.38913	49.0
457.39059	73.0
457.42471	29.0
459.25702	32.0
462.56882	27.0
465.14746	33.0
465.37225	144.0
466.38226	41.0
467.39462	63.0
473.25125	16.0
474.97369	19.0
477.25098	35.0
479.5679	22.0
482.29883	32.0
483.37595	80.0
484.38651	21.0
485.35208	32.0
485.40518	56.0
485.6423	16.0
487.40405	33.0
489.68655	32.0
500.38431	44.0
500.63434	40.0
501.23355	26.0
501.38797	372.0
502.39639	55.0
503.4115	276.0
504.39423	63.0
505.4213	54.0
511.21143	55.0
518.38428	79.0
518.76007	20.0
519.36609	107.0
519.39679	91.0
520.35522	24.0
520.39746	56.0
521.27991	22.0
521.4187	198.0
522.31403	33.0
522.34821	49.0
522.42859	130.0
522.60065	80.0
523.59515	40.0
525.38965	26.0
526.42151	41.0
541.30072	22.0
596.25543	19.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IRP
PEPMASS=521.419549
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 86.109; sirius atomic difference: 6C, 14H; buddy atomic difference: 6C, 14H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IRP
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IRP
SCANS=3072
ADDUCT=[M+H]+
EXACTMASS=520.41224885
FORMULA=N/A
SPLASH=splash10-052b-2924040000-aa0dd65fb482a6a91314
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
81.0665	78.0
83.08566	113.0
95.08533	268.0
97.1031	101.0
105.06952	125.0
107.08466	191.0
109.10381	117.0
119.08628	171.0
133.10181	173.0
135.11859	100.0
147.11487	86.0
149.13742	76.0
151.11374	90.0
161.13379	125.0
163.1483	92.0
165.16284	108.0
189.16429	369.0
190.16451	107.0
207.17082	260.0
231.21581	123.0
279.23297	172.0
329.27823	101.0
345.27518	80.0
347.2955	331.0
348.29526	292.0
375.28751	81.0
483.30731	81.0
518.36743	97.0
519.34491	80.0
521.41882	162.0
522.35535	79.0
522.59741	311.0
523.25854	76.0
523.59894	105.0
525.29425	82.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IRQ
PEPMASS=521.419581
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 86.1091; sirius atomic difference: 6C, 14H; buddy atomic difference: 6C, 14H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IRQ
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IRQ
SCANS=3073
ADDUCT=[M+H]+
EXACTMASS=520.412281095378
FORMULA=N/A
SPLASH=splash10-00dj-5965250000-dfda000210d24274c846
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
33.97509	45.8
55.05422	330.6
55.08495	7.2
57.07021	208.5
64.97797	181.2
65.01447	7.0
67.05533	33.7
69.07033	1214.2
69.11755	32.5
69.30051	18.5
69.38078	26.9
81.06818	555.4
81.1375	9.0
83.04842	104.4
83.08405	116.9
93.07156	302.0
95.08591	373.3
95.43091	32.4
95.45017	10.2
97.09983	407.3
99.04613	192.5
99.07825	67.0
104.10793	272.8
104.13789	17.0
105.07018	52.9
107.08878	27.2
109.06517	238.9
109.10322	275.5
109.26377	21.7
110.10102	50.1
111.08016	109.1
111.11646	587.8
111.39563	35.6
121.10062	318.4
123.07719	68.9
123.11714	535.5
123.16941	7.0
127.11502	133.9
133.09962	213.0
133.14735	6.0
133.96843	29.4
135.11436	304.8
137.09277	253.0
137.12975	53.7
137.49271	55.1
137.51245	13.0
139.08737	189.4
140.11758	323.8
140.19246	7.3
141.12488	156.3
141.15105	16.6
147.11284	289.3
147.15714	9.0
147.37653	36.0
151.1465	219.6
151.19189	14.3
152.10953	75.3
153.55283	22.0
155.10645	266.4
157.09804	27.1
157.11768	78.2
159.11577	181.8
159.16208	9.0
165.11763	55.0
167.13809	143.6
169.1194	111.7
175.14317	19.0
181.1199	101.5
184.07394	389.9
185.13312	62.9
185.14981	20.5
189.16238	789.1
189.22397	8.0
190.16747	48.5
191.14308	225.3
197.07965	44.0
203.13773	62.4
203.17822	300.3
204.12575	46.7
204.88777	78.4
205.15065	34.4
206.28282	19.7
207.17424	992.3
207.23283	17.1
207.42816	24.0
207.74377	22.5
207.83902	20.1
208.17992	107.1
209.15416	19.4
209.19029	75.2
219.17337	263.2
219.20404	123.9
221.18649	35.5
222.15582	151.0
227.13997	29.7
229.15776	95.2
235.173	121.4
235.20654	19.2
237.96518	6.2
246.23409	55.2
247.02585	82.0
247.19934	80.4
247.23984	54.5
247.6165	17.1
249.2218	75.4
249.2767	146.7
249.34309	9.3
250.19052	22.1
251.19318	98.8
259.2204	91.9
260.19922	19.0
261.21564	80.3
264.26947	53.2
265.27567	160.3
273.21735	151.1
273.29053	5.0
275.64087	16.2
277.17896	164.9
277.21896	182.4
279.23074	574.5
279.2789	22.0
280.23465	82.3
282.24573	236.0
282.32077	10.0
287.27472	46.9
297.23221	56.4
297.83762	40.2
311.27216	275.1
311.34155	7.6
313.2561	120.2
313.82443	6.0
326.95978	38.0
327.22192	10.0
329.28308	561.4
329.34531	14.0
329.82703	19.6
333.30832	139.0
335.28833	36.8
339.32178	12.0
345.26898	99.3
347.22775	36.7
347.29254	2449.5
347.38025	11.9
347.48013	16.3
347.55264	35.3
347.64902	63.0
347.98001	30.8
348.09842	19.6
348.29666	301.8
353.32285	83.6
355.25815	12.7
357.27948	96.8
373.27106	104.7
375.29373	8.0
391.27798	72.8
391.7948	20.1
401.30334	38.0
407.30267	45.9
410.29755	38.2
412.80887	65.0
417.0231	29.3
420.3544	78.5
427.72614	63.4
428.32156	69.9
437.32629	75.2
437.39255	5.0
443.39108	36.0
450.36996	126.2
450.42923	7.2
451.3085	96.9
457.40164	134.7
458.29163	39.0
467.38412	262.0
467.46552	5.0
471.26141	10.1
485.39801	390.8
485.68359	22.1
485.82156	9.2
489.23975	83.3
501.09351	5.0
503.26776	20.1
503.40762	654.0
504.39847	124.0
521.03009	50.7
521.25385	147.0
521.297	90.6
521.3407	111.1
521.41956	2153.5
521.51105	176.0
521.60455	19.3
521.83966	6.0
522.05194	45.6
522.13361	14.2
522.34875	437.3
522.42047	630.2
522.51263	9.6
523.08887	10.7
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IRR
PEPMASS=521.419581
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 86.1091; sirius atomic difference: 6C, 14H; buddy atomic difference: 6C, 14H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IRR
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IRR
SCANS=3074
ADDUCT=[M+H]+
EXACTMASS=520.412281095378
FORMULA=N/A
SPLASH=splash10-00ds-4978260000-29d4185a1d88528dc7bb
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
55.05559	49.1
57.03415	30.0
57.07053	99.5
67.78998	41.2
69.06979	1036.2
71.04842	259.0
77.0402	54.0
79.05233	32.3
81.06637	205.1
81.10289	11.1
83.08453	312.8
83.12797	8.5
85.06387	41.2
86.38943	47.0
90.97537	117.4
90.99666	9.9
95.08535	409.7
97.10095	123.7
97.40447	17.2
101.15694	32.0
101.24265	15.4
103.72277	31.2
109.10032	195.3
110.10485	56.0
111.04197	111.5
111.07027	9.2
111.11627	775.3
111.16042	11.2
119.08205	99.0
120.08878	13.9
121.10075	451.7
121.13994	19.0
123.07887	195.4
131.36737	29.6
135.11459	149.9
137.09663	423.9
137.14952	5.0
139.11089	825.2
139.15639	25.0
143.10571	257.5
149.12946	150.1
149.17172	13.0
149.20772	7.1
153.12381	141.8
155.08583	145.9
155.10478	228.9
161.12943	253.1
163.11665	261.1
163.1452	270.5
165.12505	68.7
165.16884	62.0
169.12299	42.4
171.10114	154.2
173.13513	42.2
175.14624	74.2
183.11087	40.9
184.07359	217.6
189.16278	175.4
189.5453	20.0
190.16571	70.7
201.15637	41.8
207.0983	39.2
207.17336	749.4
207.22878	16.0
208.84276	8.0
209.18967	41.0
217.15685	143.0
219.21071	135.0
220.9323	157.0
220.97484	19.1
221.0002	8.0
221.15141	181.0
221.18304	366.6
221.2386	12.0
225.18195	43.8
227.17842	102.0
229.18752	45.6
231.21315	82.1
233.1852	31.4
233.23111	41.8
235.19548	28.4
237.17857	55.0
241.59605	36.3
241.89874	117.1
243.17227	128.3
243.22614	9.1
245.226	225.0
247.16508	24.1
247.23843	35.0
249.1844	81.6
259.20264	118.1
261.22281	234.5
261.28348	15.2
263.1983	51.0
265.21655	90.0
266.10605	35.1
267.17929	25.0
270.83093	40.7
275.19656	24.2
277.21564	327.4
277.28311	9.0
279.23022	558.3
279.76874	8.6
279.81958	20.2
280.23096	141.9
283.04184	142.9
284.04724	16.1
291.22626	18.5
293.52576	29.1
295.22821	58.5
297.23904	158.5
301.24994	80.1
305.24619	7.1
311.27203	271.9
311.34546	5.2
314.91562	28.2
321.95856	129.5
322.02133	6.1
322.95258	54.1
323.26575	104.1
327.27057	68.4
329.2811	529.3
329.8439	42.0
336.22229	11.5
337.24136	77.1
343.25333	16.3
345.27438	116.9
346.29465	21.5
347.29422	1933.1
347.3688	38.2
347.46683	29.0
347.66797	16.1
347.75226	22.0
347.81207	60.8
348.2984	490.1
349.26535	53.0
353.25333	174.2
353.32562	7.0
353.98608	20.2
355.25	34.2
357.27673	20.2
359.24622	43.1
359.28543	7.1
361.31091	52.5
363.28882	174.8
365.29739	202.3
372.42908	20.0
373.26566	186.2
375.31583	30.5
387.31958	68.0
389.3299	61.4
391.28131	250.2
391.36133	13.0
393.28705	65.6
407.30283	66.7
417.32867	96.2
427.81915	102.1
429.95068	98.7
438.78012	52.3
439.40192	63.1
458.01016	33.3
467.38385	124.4
467.86261	29.5
471.328	62.3
474.27835	45.0
477.22885	33.0
483.33362	53.0
485.33115	117.0
485.39838	577.4
486.37527	48.9
489.33423	56.0
490.33624	57.3
491.14294	30.4
503.40381	427.0
503.48599	5.1
504.34662	151.7
504.40717	212.7
504.47153	13.2
521.20807	65.7
521.33557	47.1
521.41876	2640.1
521.64081	35.0
521.67407	47.9
522.04596	19.4
522.15985	71.9
522.30066	16.2
522.34314	52.2
522.42407	215.6
522.58246	16.1
522.61426	15.0
523.22144	15.1
523.39795	49.7
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IRS
PEPMASS=521.419688
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 86.1092; sirius atomic difference: 6C, 14H; buddy atomic difference: 6C, 14H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IRS
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IRS
SCANS=3075
ADDUCT=[M+H]+
EXACTMASS=520.412388177266
FORMULA=N/A
SPLASH=splash10-0f8a-7910120000-220184c82584353e69df
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
51.29162	931.8
55.05465	9447.1
55.40013	982.9
57.03445	978.9
57.07031	16175.6
57.78976	1070.9
59.05006	1254.0
60.08156	1201.3
63.18984	950.3
67.05442	18553.2
69.07006	21036.9
71.04995	7773.5
71.08568	10428.4
76.16421	1386.1
78.02289	1111.8
79.05494	6023.0
81.06987	34599.6
81.87069	1092.9
83.04991	2032.6
83.08556	22005.8
85.02916	1606.4
85.06529	2708.0
85.10188	4907.8
86.09715	5683.9
87.04482	20607.9
87.7219	1079.4
91.05451	4145.5
93.06978	9800.2
95.08537	31721.1
95.82122	1104.6
96.08958	1689.3
97.06528	2661.8
97.10103	20316.0
99.04498	9386.5
99.0814	1761.9
101.05958	10044.7
104.10691	21267.0
105.07078	6192.2
107.08543	12261.3
109.10112	18468.1
110.17741	1112.9
111.04516	7482.4
111.0817	5549.6
111.11799	9438.2
114.37942	1186.5
115.03891	13225.0
119.08561	12277.5
121.10262	15662.3
123.08153	1872.6
123.11822	11179.5
125.00158	1561.6
125.06057	1249.9
125.09708	2440.4
125.13391	1713.4
127.07623	1555.2
129.05621	6444.5
131.08693	6487.0
133.1012	11217.6
135.08191	2145.7
135.11714	11797.9
137.09712	1828.1
137.12489	1291.7
137.1342	6731.6
139.11301	2065.5
141.09317	1467.5
143.08636	2051.8
145.10248	5577.1
147.11853	5673.5
149.09761	1848.1
149.13428	5235.5
151.11296	1464.4
151.14996	1803.0
153.09253	1985.0
157.1024	1850.4
159.11845	4355.5
161.09769	2356.2
161.13451	5914.2
163.11317	2134.7
163.15002	6086.4
165.16531	2410.7
167.14476	1672.5
171.11853	2081.5
173.13496	4901.8
175.15038	6474.0
177.16544	4638.7
179.18019	1636.5
181.12425	1739.7
184.07332	25354.3
185.0793	1767.1
185.13554	1674.6
187.15051	4714.7
189.16652	5327.3
191.18097	1470.8
195.14171	1507.2
195.22382	1262.5
199.151	1541.2
200.92873	1236.3
201.13014	1589.0
201.16597	2692.5
203.18149	1284.8
207.1761	2017.9
209.19438	1386.0
217.16289	1281.3
223.17003	9487.3
225.18655	1838.2
227.18292	2345.5
228.08243	1220.3
231.21216	1677.1
235.17427	1851.7
237.18803	1974.4
240.44696	1306.2
243.21214	1650.5
245.2292	2467.3
247.24323	1425.5
249.18646	2090.2
249.25911	1574.5
253.19653	1388.1
259.20798	1628.5
263.23785	1604.4
265.21866	1669.3
277.21783	2600.7
279.2345	4260.3
283.21246	1591.0
283.26733	2106.0
291.23553	2031.8
293.25345	1361.3
319.26532	1477.3
329.28625	1697.3
333.28217	1733.4
343.26831	2012.2
347.30087	1964.4
349.3136	1589.3
351.47321	1223.6
354.08887	1240.0
355.26727	1596.8
357.32123	1620.0
359.30316	1460.3
387.44427	1345.1
389.34464	1470.8
391.35654	10909.4
392.36377	2044.5
403.35928	1758.2
405.38092	5698.3
419.39474	5010.7
447.3454	9473.1
459.42465	2082.1
467.38672	15311.2
468.4021	6271.9
469.4025	9645.2
485.40695	6117.2
486.41122	1935.6
487.42285	7598.8
503.40936	28508.2
504.41251	11205.4
505.4238	13337.8
520.41559	7766.3
521.36371	5900.2
521.42963	6038.5
522.3725	5860.9
523.37183	2482.1
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IRT
PEPMASS=521.419628
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 86.1091; sirius atomic difference: 6C, 14H; buddy atomic difference: 6C, 14H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IRT
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IRT
SCANS=3076
ADDUCT=[M+H]+
EXACTMASS=520.41232797
FORMULA=N/A
SPLASH=splash10-00di-0143490000-53b28dc1684886eeb679
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
80.94731	41.0
129.74222	42.0
134.10721	19.0
137.09329	36.0
141.08827	25.0
170.96056	20.0
183.13243	39.0
207.1322	25.0
207.99544	31.0
217.00618	31.0
221.15157	22.0
228.90602	24.0
233.19344	29.0
234.85904	36.0
235.20143	25.0
249.15036	22.0
263.20053	35.0
277.21362	38.0
279.23145	172.0
285.19388	31.0
287.93018	18.0
295.09659	28.0
301.20386	27.0
329.28357	22.0
329.33472	32.0
338.18909	34.0
342.23779	16.0
344.23138	30.0
345.08478	26.0
345.23792	19.0
347.29303	81.0
351.177	27.0
385.21082	24.0
398.96158	47.0
401.8335	21.0
416.07709	19.0
448.05664	28.0
450.20111	72.0
450.34381	20.0
451.77621	16.0
456.17606	33.0
473.35797	37.0
476.9028	25.0
477.3627	23.0
481.06656	28.0
483.29489	42.0
484.30249	19.0
484.95026	43.0
485.39484	22.0
486.38672	24.0
487.41672	18.0
500.39053	27.0
503.41837	73.0
504.41986	18.0
505.44122	30.0
506.29974	25.0
518.36267	36.0
519.37469	23.0
519.41229	32.0
520.33258	25.0
520.37976	55.0
520.43201	28.0
521.27338	28.0
521.34796	47.0
521.42078	296.0
521.86322	29.0
522.42004	111.0
523.29883	35.0
523.3714	23.0
523.44604	17.0
524.18488	17.0
524.51782	17.0
525.4046	27.0
539.29865	44.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IRU
PEPMASS=521.419647
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 86.1091; buddy atomic difference: 6C, 14H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IRU
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IRU
SCANS=3077
ADDUCT=[M+H]+
EXACTMASS=520.41234693
FORMULA=N/A
SPLASH=splash10-00di-0235490000-563d9f27f416b20fc25c
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
93.06273	41.0
119.08878	29.0
133.10028	46.0
162.9951	24.0
163.14801	60.0
184.88959	28.0
189.16656	67.0
205.1955	31.0
207.17206	33.0
208.17697	25.0
243.17867	37.0
265.14999	33.0
266.11926	22.0
279.23016	68.0
281.22675	23.0
296.0629	37.0
307.26117	33.0
311.16235	16.0
317.20398	20.0
319.23935	32.0
321.21359	24.0
329.2804	27.0
330.74249	28.0
347.29758	112.0
348.31754	24.0
356.82401	28.0
360.22385	59.0
369.02554	39.0
375.29117	24.0
386.8389	22.0
403.29825	34.0
406.23651	19.0
407.27664	16.0
439.35275	20.0
449.33856	25.0
450.14813	30.0
451.31131	34.0
455.14642	25.0
455.38843	32.0
456.95251	22.0
467.49292	17.0
477.08752	37.0
483.30533	69.0
501.27551	17.0
503.34924	30.0
503.38824	22.0
504.42798	19.0
518.20538	20.0
518.36224	27.0
519.25598	23.0
519.36224	54.0
519.40741	25.0
520.81451	22.0
521.27667	36.0
521.30695	52.0
521.42853	232.0
522.29883	19.0
522.42322	50.0
522.59503	39.0
523.33704	30.0
523.41687	52.0
523.59613	40.0
538.5022	16.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IRV
PEPMASS=521.419609
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 86.1091; sirius atomic difference: 6C, 14H; buddy atomic difference: 6C, 14H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IRV
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IRV
SCANS=3078
ADDUCT=[M+H]+
EXACTMASS=520.41230903
FORMULA=N/A
SPLASH=splash10-0q2i-0698880000-4a637120c5f26d5c8927
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
80.94925	27.0
135.11557	58.0
141.92632	21.0
149.13324	24.0
151.13626	36.0
159.11417	27.0
166.12735	30.0
185.13164	24.0
187.1449	33.0
189.16162	24.0
204.98318	50.0
205.1601	45.0
207.17393	47.0
215.17865	33.0
223.16678	33.0
235.16603	45.0
241.12555	31.0
243.04535	24.0
270.04538	22.0
291.09723	37.0
309.20502	47.0
311.27451	35.0
321.02988	29.0
325.78351	19.0
329.28671	22.0
345.28641	23.0
347.29843	16.0
352.15591	35.0
353.24414	38.0
364.29022	37.0
389.35275	37.0
403.20065	27.0
403.30225	24.0
405.2988	17.0
419.56204	45.0
419.67599	23.0
423.29315	20.0
440.24481	37.0
463.30811	17.0
477.27216	22.0
483.2095	35.0
483.31	16.0
485.38004	23.0
485.40707	26.0
499.21088	28.0
503.35233	24.0
519.27985	49.0
519.41443	18.0
521.28503	28.0
521.41785	119.0
522.44159	31.0
523.4137	23.0
539.47699	21.0
577.33618	37.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IRW
PEPMASS=521.41966
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 86.1092; sirius atomic difference: 6C, 14H; buddy atomic difference: 6C, 14H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IRW
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IRW
SCANS=3079
ADDUCT=[M+H]+
EXACTMASS=520.41236019
FORMULA=N/A
SPLASH=splash10-00di-0425790000-3cf1c51f6cc42e0bc3e3
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
80.94671	32.0
93.06948	36.0
95.0853	69.0
111.07668	67.0
111.11893	37.0
115.03767	33.0
121.09788	60.0
123.11635	59.0
125.06045	43.0
125.09361	35.0
125.13415	40.0
127.11079	32.0
131.08542	86.0
133.06021	33.0
133.09886	37.0
137.09346	50.0
147.11385	31.0
153.12537	21.0
161.12666	60.0
164.93022	26.0
173.09476	35.0
175.90358	33.0
186.13829	28.0
187.00922	24.0
187.14825	60.0
188.07413	32.0
189.1638	71.0
193.16016	38.0
193.19447	21.0
203.13882	64.0
207.17357	68.0
209.15395	43.0
213.1693	29.0
221.19762	24.0
225.18234	98.0
235.15919	32.0
241.16986	34.0
255.22879	21.0
263.23975	25.0
265.2204	18.0
269.17545	22.0
273.22269	32.0
277.21603	35.0
279.22665	31.0
283.07227	23.0
286.85278	34.0
287.16263	21.0
295.22076	36.0
305.24899	24.0
311.19769	28.0
311.27811	18.0
315.30676	18.0
319.2471	25.0
324.25732	43.0
325.21411	32.0
327.25833	24.0
329.24545	21.0
329.28467	25.0
332.2706	32.0
333.28143	41.0
334.83459	37.0
335.29022	33.0
336.14883	47.0
338.29538	24.0
341.27927	41.0
342.23395	20.0
344.22818	28.0
345.12112	35.0
345.24579	38.0
346.27795	18.0
347.29614	160.0
348.31	57.0
349.26981	31.0
361.29724	23.0
363.22357	24.0
365.18546	45.0
365.31699	18.0
369.28601	31.0
377.26523	36.0
382.21405	31.0
382.27945	20.0
383.30194	16.0
387.28717	28.0
389.90942	35.0
393.19351	32.0
396.62616	29.0
397.32739	21.0
399.35019	51.0
405.29724	32.0
407.18124	22.0
412.32004	18.0
413.92349	21.0
420.31519	21.0
421.22766	33.0
431.26788	47.0
437.22028	33.0
440.3494	36.0
443.26913	36.0
455.21552	23.0
456.35287	40.0
456.91861	24.0
457.38297	35.0
458.38043	40.0
465.32715	23.0
467.34711	102.0
469.33716	23.0
474.97263	24.0
475.37897	291.0
476.38257	156.0
477.38687	24.0
478.40494	27.0
483.30548	21.0
483.34418	26.0
483.38055	28.0
484.30673	21.0
485.22238	22.0
485.28513	40.0
485.3634	214.0
486.36774	54.0
486.41107	49.0
487.27008	27.0
496.95609	19.0
501.38815	38.0
502.09866	36.0
502.35257	34.0
503.3165	24.0
503.38126	120.0
504.37112	57.0
506.37262	28.0
518.3869	23.0
519.21503	16.0
519.37323	88.0
519.40942	49.0
520.29199	26.0
520.3396	19.0
521.25537	33.0
521.30011	22.0
521.422	859.0
522.14221	26.0
522.31763	18.0
522.37158	28.0
522.427	326.0
522.61029	22.0
523.43317	63.0
523.60162	35.0
524.57281	24.0
525.20862	21.0
525.31464	21.0
525.43573	17.0
539.48016	16.0
763.64594	26.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IRX
PEPMASS=521.419687
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 86.1092; sirius atomic difference: 4C, 16H; buddy atomic difference: 6C, 14H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IRX
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IRX
SCANS=3080
ADDUCT=[M+H]+
EXACTMASS=520.41238665
FORMULA=N/A
SPLASH=splash10-00dj-1579480000-1c933a635b56ed569092
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
83.08138	29.0
92.91373	41.0
109.09916	24.0
111.0765	48.0
111.11287	25.0
119.08572	32.0
137.05884	24.0
140.10605	38.0
142.27304	21.0
149.13213	47.0
161.09479	21.0
163.14703	39.0
175.14549	33.0
181.12231	30.0
189.1689	41.0
191.17935	28.0
198.09589	22.0
204.14821	29.0
207.17207	82.0
208.18304	34.0
209.14894	37.0
216.85815	30.0
221.19202	36.0
223.87971	37.0
229.03508	26.0
231.09085	20.0
233.21913	42.0
251.20206	19.0
257.20041	23.0
279.23123	81.0
280.23502	32.0
287.13358	22.0
297.24005	34.0
299.25989	25.0
314.08878	29.0
317.16559	23.0
318.17383	29.0
319.30151	29.0
329.27826	53.0
335.15964	28.0
335.30237	37.0
336.879	26.0
337.29361	17.0
343.21603	34.0
347.29321	215.0
348.29803	53.0
348.33688	18.0
353.28918	20.0
355.21811	26.0
357.26733	24.0
367.29996	38.0
371.21176	30.0
371.29678	25.0
418.13577	26.0
434.33786	19.0
441.18878	35.0
444.64658	20.0
451.39053	30.0
459.04666	19.0
468.40469	23.0
475.3721	22.0
481.32037	76.0
485.3811	25.0
485.4288	35.0
487.34018	42.0
487.3732	31.0
503.39923	26.0
505.43063	25.0
509.40015	23.0
518.34058	22.0
519.37219	85.0
520.37781	31.0
521.33722	22.0
521.36981	20.0
521.42181	124.0
522.41992	82.0
522.58514	123.0
523.2934	33.0
523.58649	24.0
525.31079	21.0
525.85187	24.0
1009.58301	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IRY
PEPMASS=521.419673
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 86.1092; sirius atomic difference: 6C, 14H; buddy atomic difference: 6C, 14H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IRY
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IRY
SCANS=3081
ADDUCT=[M+H]+
EXACTMASS=520.41237341
FORMULA=N/A
SPLASH=splash10-00di-0245390000-a149039c8baf9d1e8db0
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
95.08425	40.0
105.06952	42.0
107.04742	48.0
123.07878	33.0
129.07089	16.0
131.08391	32.0
137.12769	24.0
139.10895	29.0
145.0977	32.0
159.07753	26.0
165.16557	26.0
173.9903	32.0
175.14806	33.0
175.69458	22.0
179.10565	39.0
189.16316	27.0
203.18202	22.0
205.14696	43.0
207.17313	58.0
209.14923	20.0
210.16008	25.0
212.11951	36.0
218.1635	33.0
223.06947	44.0
223.16953	19.0
225.18683	28.0
225.92856	33.0
235.20137	26.0
236.91742	22.0
249.22868	16.0
251.19772	19.0
251.23576	20.0
251.96707	24.0
252.20798	18.0
271.23285	32.0
272.16748	35.0
279.23074	53.0
280.23141	49.0
293.11063	17.0
293.22021	28.0
296.18851	24.0
298.24481	36.0
299.24719	23.0
311.27704	39.0
317.24789	32.0
328.18781	23.0
329.2861	52.0
330.25443	32.0
344.22171	48.0
345.28067	38.0
346.10742	23.0
347.28989	157.0
347.36417	25.0
348.30673	62.0
349.16595	31.0
351.18622	28.0
357.24759	45.0
361.27478	44.0
363.28806	21.0
371.29593	32.0
382.23822	18.0
385.23734	31.0
389.18805	20.0
390.86459	34.0
392.29037	41.0
393.26334	25.0
419.22314	30.0
426.90158	30.0
442.8147	26.0
445.26526	24.0
459.13461	22.0
460.29953	35.0
460.79996	28.0
465.35782	29.0
467.4014	32.0
468.29648	31.0
475.38373	24.0
478.39145	26.0
479.29697	23.0
483.30856	38.0
483.34052	18.0
483.37122	36.0
485.35699	28.0
486.15875	21.0
486.36014	23.0
486.98114	25.0
487.38788	19.0
487.44928	24.0
489.36127	28.0
492.40787	40.0
503.41464	24.0
504.37247	30.0
504.41495	51.0
513.36902	17.0
514.53369	16.0
518.22009	23.0
518.32788	26.0
518.38348	31.0
519.37079	60.0
519.40051	93.0
520.38019	21.0
521.25287	30.0
521.30121	21.0
521.35632	42.0
521.41913	548.0
522.09491	20.0
522.27625	39.0
522.42303	198.0
522.55713	18.0
523.28674	30.0
523.3623	25.0
523.4173	23.0
524.35968	54.0
524.61646	16.0
525.27563	36.0
765.32587	16.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IRZ
PEPMASS=521.419669
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 86.1092; buddy atomic difference: 6C, 14H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IRZ
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IRZ
SCANS=3082
ADDUCT=[M+H]+
EXACTMASS=520.41236866
FORMULA=N/A
SPLASH=splash10-00dj-0328790000-d4f5f1aa835f627f8cb0
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
86.09705	34.0
119.08352	30.0
120.08555	26.0
127.07475	34.0
135.00592	36.0
136.12132	33.0
147.11331	17.0
155.10355	16.0
167.105	16.0
189.15015	31.0
191.10759	32.0
191.17839	34.0
229.15469	16.0
235.16858	24.0
242.14088	44.0
261.18024	33.0
264.19781	38.0
275.20065	20.0
279.22446	64.0
291.22604	25.0
300.25897	24.0
301.28473	36.0
319.22644	16.0
320.86581	29.0
323.17889	26.0
329.285	44.0
341.29007	20.0
345.28156	74.0
347.2955	127.0
348.2995	70.0
355.11804	31.0
356.27197	34.0
365.06415	28.0
365.31171	48.0
368.06247	35.0
373.30988	30.0
374.19113	22.0
374.31461	17.0
381.2778	31.0
385.16565	22.0
390.16101	28.0
393.99371	23.0
403.34903	24.0
405.29596	46.0
427.94199	37.0
429.94574	32.0
439.23755	44.0
439.32391	28.0
440.40268	36.0
443.25146	26.0
448.33292	32.0
449.26514	47.0
465.37735	18.0
467.40347	24.0
474.17365	29.0
475.37625	17.0
475.41501	27.0
476.37619	34.0
478.08231	24.0
481.10135	34.0
481.17508	24.0
481.26553	20.0
483.29904	29.0
483.33646	26.0
484.38931	24.0
485.40189	35.0
487.28674	28.0
502.08597	22.0
502.18094	34.0
503.41217	32.0
504.28687	21.0
504.37778	34.0
505.33667	37.0
519.26025	27.0
519.32196	26.0
519.39185	42.0
520.35852	28.0
520.40442	31.0
521.33905	22.0
521.42334	277.0
522.42957	63.0
523.27594	32.0
523.31122	23.0
523.42041	57.0
524.3335	48.0
525.32812	22.0
543.29114	22.0
685.22223	21.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IS0
PEPMASS=521.419608
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 86.1091; sirius atomic difference: 6C, 14H; buddy atomic difference: 6C, 14H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IS0
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IS0
SCANS=3083
ADDUCT=[M+H]+
EXACTMASS=520.4123077200001
FORMULA=N/A
SPLASH=splash10-00di-1655390000-c420c34aa8a76a6c105f
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
81.0697	58.0
83.08341	41.0
85.10047	39.0
97.09906	81.0
99.08156	90.0
101.06025	49.0
109.10219	33.0
110.10306	35.0
111.04307	63.0
111.11742	69.0
112.11698	33.0
112.97478	24.0
113.05869	77.0
119.08356	27.0
122.97546	37.0
125.09371	35.0
125.12585	33.0
127.11137	44.0
129.05354	51.0
130.05638	34.0
132.10115	16.0
139.15208	26.0
139.83194	42.0
141.1268	38.0
146.5992	29.0
147.06573	32.0
147.11749	41.0
151.15355	33.0
162.13162	50.0
163.14273	36.0
166.12563	35.0
169.12172	37.0
170.99959	43.0
175.07344	20.0
175.14691	45.0
177.14104	35.0
177.16223	55.0
179.13936	73.0
180.14372	27.0
181.01414	48.0
181.101	30.0
183.04672	44.0
183.84593	41.0
186.15916	32.0
187.10732	31.0
187.15463	27.0
189.1597	69.0
190.17485	43.0
195.13486	29.0
203.02357	29.0
203.17078	26.0
205.15128	22.0
205.19821	46.0
207.13954	41.0
214.15578	37.0
219.16676	19.0
219.21072	53.0
221.11018	28.0
223.1664	26.0
223.18611	32.0
225.16522	30.0
230.19418	24.0
233.1465	42.0
235.16998	81.0
237.14293	16.0
237.18616	24.0
238.13719	28.0
239.16853	43.0
240.02744	24.0
241.1866	23.0
245.18681	29.0
245.22269	58.0
246.19308	26.0
255.20537	37.0
261.13788	23.0
263.19788	22.0
263.23575	177.0
273.22595	34.0
273.26099	30.0
275.19229	33.0
279.24136	41.0
281.0491	29.0
281.09058	30.0
289.24197	19.0
292.21567	27.0
294.25003	29.0
296.11884	18.0
298.10278	29.0
299.06546	32.0
307.26038	25.0
309.23965	32.0
309.26614	20.0
311.27213	20.0
313.13348	32.0
318.24551	33.0
321.27322	22.0
325.25424	20.0
327.26331	26.0
329.27881	29.0
331.21307	29.0
333.26587	21.0
337.16333	31.0
339.26245	41.0
343.259	30.0
344.96982	22.0
345.27362	24.0
347.29108	19.0
355.27451	26.0
356.28381	28.0
357.35504	76.0
365.2691	38.0
365.3342	26.0
371.2934	20.0
374.27505	22.0
375.3288	30.0
375.36227	117.0
377.26245	25.0
379.28687	45.0
380.4516	19.0
381.2847	24.0
384.23456	18.0
387.34967	17.0
389.34943	33.0
389.98071	16.0
391.35382	271.0
392.37079	25.0
393.33496	33.0
393.58942	26.0
397.30707	30.0
400.29745	29.0
405.28461	32.0
405.36719	52.0
406.37518	34.0
407.2691	33.0
407.31119	30.0
428.15372	24.0
429.93802	18.0
431.33923	21.0
443.39618	38.0
449.36707	28.0
457.3923	26.0
458.40298	48.0
459.41666	16.0
464.3345	28.0
466.37405	58.0
467.38593	99.0
477.30313	17.0
477.39978	37.0
479.32895	31.0
482.36636	27.0
483.19022	22.0
483.38004	17.0
485.1709	24.0
485.40906	113.0
492.16678	18.0
501.39301	72.0
503.11786	25.0
503.4137	328.0
504.29568	18.0
504.37091	36.0
504.41129	82.0
504.4469	34.0
505.41132	58.0
518.23553	27.0
518.40759	54.0
519.16254	26.0
519.25043	30.0
519.40033	218.0
519.69568	18.0
520.40137	64.0
521.26215	19.0
521.32709	25.0
521.42236	419.0
522.4198	266.0
522.47595	37.0
522.5943	94.0
523.27002	91.0
523.37244	122.0
523.43359	25.0
523.56519	16.0
523.60852	40.0
524.38306	26.0
525.33124	16.0
525.37579	16.0
525.42865	73.0
526.25201	32.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IS1
PEPMASS=521.419677
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 86.1092; sirius atomic difference: 14H, 4N, -1O, 1S; buddy atomic difference: 6C, 14H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IS1
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IS1
SCANS=3084
ADDUCT=[M+H]+
EXACTMASS=520.41237678
FORMULA=N/A
SPLASH=splash10-00di-0248590000-463aeeab0d27219d5c19
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
86.05835	40.0
94.84444	24.0
111.07974	41.0
139.11395	35.0
151.14386	28.0
166.1678	24.0
177.11258	43.0
202.61519	29.0
205.15991	34.0
213.15898	32.0
227.12114	19.0
256.30917	21.0
273.18222	21.0
275.20328	47.0
279.23129	41.0
294.79739	37.0
295.14813	27.0
300.25348	28.0
303.26816	28.0
311.14066	27.0
314.78336	16.0
318.84991	36.0
322.24997	48.0
327.2652	45.0
329.28375	23.0
333.27841	33.0
334.04251	17.0
345.28271	19.0
347.29486	52.0
348.30176	30.0
354.47073	21.0
357.23077	24.0
357.31723	34.0
365.29913	22.0
373.26422	32.0
375.33026	27.0
379.29248	35.0
385.30447	28.0
391.35593	37.0
401.18051	33.0
407.18765	30.0
409.29852	19.0
421.32632	35.0
439.36871	38.0
439.96262	43.0
443.21716	32.0
449.07886	34.0
454.69312	23.0
469.19922	22.0
477.17603	38.0
483.11292	20.0
485.34543	28.0
487.27478	23.0
504.40634	36.0
508.15228	23.0
518.32898	18.0
518.39777	22.0
519.20923	24.0
519.27734	35.0
519.41785	18.0
521.41943	113.0
522.29504	18.0
522.37451	19.0
522.4303	113.0
523.25671	20.0
523.34662	28.0
523.39099	65.0
523.45331	19.0
524.33154	24.0
524.44293	27.0
527.3501	33.0
537.26587	36.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IS2
PEPMASS=521.419689
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 86.1092; sirius atomic difference: 6C, 14H; buddy atomic difference: 6C, 14H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IS2
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IS2
SCANS=3085
ADDUCT=[M+H]+
EXACTMASS=520.412389178467
FORMULA=N/A
SPLASH=splash10-00dj-5957260000-858337c179a72d3d083e
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
41.03869	279.2
41.05979	14.3
49.4968	38.7
55.05368	114.2
57.07092	246.6
57.09826	9.6
59.0465	37.4
67.0543	351.9
67.08671	5.2
68.24708	36.4
69.07069	1211.2
69.22982	18.3
71.04769	71.9
71.08359	63.1
81.07209	137.2
82.07164	101.3
83.08489	395.4
85.06542	132.5
86.06567	29.1
87.09914	157.5
93.07058	346.8
93.10881	10.2
95.08546	596.2
97.06396	154.2
97.10099	384.9
97.14052	10.3
104.10789	177.8
105.06954	38.3
107.08645	140.3
109.09949	384.0
109.14162	10.9
111.08144	109.3
111.11591	544.4
111.15475	11.1
117.06901	203.0
119.08437	368.1
119.12358	14.1
121.09949	113.1
123.08088	188.0
123.11674	354.7
125.09586	368.1
134.03258	225.9
134.05579	31.0
135.11726	122.8
137.09547	193.0
137.13126	286.3
137.17531	17.2
139.11041	481.7
139.15651	19.0
147.06198	137.1
147.11815	353.4
147.17384	9.0
147.26248	46.7
153.0954	38.0
161.13353	95.6
163.06969	137.9
163.14726	278.9
165.12642	24.0
165.16301	267.2
166.04004	24.4
183.13802	119.7
184.07622	62.2
184.8822	39.4
185.12708	51.4
186.07603	98.5
186.10406	5.0
187.14757	210.1
187.19046	16.6
189.1622	750.6
189.21796	12.9
189.30618	16.3
195.13264	154.3
199.14342	64.4
207.13153	19.9
207.17433	878.9
207.2328	12.1
207.28787	20.3
207.42886	166.1
207.48318	5.1
208.17586	96.1
220.21173	50.2
223.19827	35.2
231.90234	69.6
234.19025	113.3
243.17555	78.0
247.1963	40.4
247.23701	39.6
251.2027	56.0
255.21043	141.5
259.17325	49.5
261.14792	215.5
261.22241	88.4
263.05746	117.0
263.23065	193.5
263.28821	12.0
263.39761	41.4
264.25385	27.5
265.2142	333.7
266.08853	145.8
266.85553	44.1
269.06088	82.0
269.89792	50.0
273.07272	108.1
275.19254	41.4
277.16769	56.6
277.72931	8.0
279.09894	43.1
279.23108	804.9
279.32532	8.0
280.23911	74.1
282.90146	58.8
285.18539	31.2
286.96222	134.0
293.24609	138.2
299.97025	163.9
300.00171	72.0
300.04318	12.0
301.29123	78.7
309.25531	96.4
309.29437	12.0
310.29767	90.2
311.26846	188.5
312.27359	115.2
313.25381	75.8
314.28851	45.6
319.21936	28.7
319.30313	240.8
322.27628	89.7
329.28284	646.5
329.33578	29.9
329.66266	16.2
330.28625	28.3
331.25397	35.6
335.29037	77.2
341.28708	97.1
342.45312	24.6
343.29855	17.3
345.27573	186.3
347.29337	1942.1
347.5965	41.2
348.29376	529.1
348.83621	25.0
351.2854	83.7
354.62115	39.1
355.26273	127.3
359.15417	19.3
364.25851	41.9
364.79492	27.3
365.00873	23.0
365.28229	70.3
365.60233	28.3
369.26163	18.6
373.01331	16.2
375.28751	32.1
376.2511	122.4
383.31836	72.9
383.38214	6.1
385.93829	15.1
389.29861	68.6
390.92929	114.6
395.26532	191.1
395.34207	11.4
420.04782	11.6
420.31107	10.1
420.56079	90.0
420.81149	85.8
421.30844	11.6
441.0293	43.0
441.33658	78.1
450.37173	33.9
457.40015	129.4
458.0567	44.9
458.40326	73.3
460.5325	11.4
463.18741	65.5
467.38101	155.7
468.37811	27.4
472.03937	44.1
475.72852	40.8
485.39539	477.2
485.72827	12.0
486.3959	79.2
486.43481	11.0
488.75778	51.8
489.29401	89.0
502.8176	31.0
503.15842	62.1
503.4039	436.4
503.46988	14.0
504.08542	155.7
504.32916	38.5
504.4104	145.2
504.50098	12.2
517.93347	17.4
520.02972	63.0
521.14185	89.0
521.28937	57.1
521.41809	3143.0
522.12445	51.2
522.35651	277.0
522.41693	777.5
522.73901	16.8
522.79108	15.8
522.84094	12.1
522.96204	8.0
523.01587	7.1
529.46118	24.8
859.52228	40.7
1107.8938	19.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IS3
PEPMASS=521.41966
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 86.1092; sirius atomic difference: 1C, 10H, 1B, 5N, -1O; buddy atomic difference: 6C, 14H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IS3
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IS3
SCANS=3086
ADDUCT=[M+H]+
EXACTMASS=520.41235984
FORMULA=N/A
SPLASH=splash10-00di-0244490000-0af44fd53ae5c1929672
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
139.1098	26.0
156.11427	44.0
171.11375	30.0
177.01263	23.0
179.10265	37.0
189.16295	30.0
194.93289	24.0
233.10612	19.0
233.1799	28.0
243.16479	41.0
256.20663	32.0
270.31287	25.0
271.06799	30.0
273.1662	32.0
277.19138	36.0
283.93683	24.0
297.24304	34.0
303.9841	21.0
312.84558	41.0
317.24149	21.0
329.28018	28.0
335.16199	22.0
347.29489	146.0
348.29898	19.0
359.25125	28.0
402.18262	19.0
417.32776	16.0
418.31348	18.0
422.23102	40.0
425.20398	46.0
443.78741	19.0
459.22177	24.0
460.27533	25.0
463.19104	26.0
478.86212	25.0
483.30762	39.0
485.367	26.0
486.32806	21.0
501.30341	19.0
501.37918	23.0
503.26044	22.0
519.20099	22.0
519.29834	24.0
519.33655	38.0
519.38489	28.0
520.57721	16.0
521.20447	23.0
521.33295	37.0
521.38751	21.0
521.4259	209.0
522.27667	23.0
522.4411	52.0
523.34766	64.0
525.15924	20.0
526.51392	22.0
1017.65753	24.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IS4
PEPMASS=521.419761
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 86.1093; sirius atomic difference: 6C, 14H; buddy atomic difference: 6C, 14H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IS4
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IS4
SCANS=3087
ADDUCT=[M+H]+
EXACTMASS=520.4124609300001
FORMULA=N/A
SPLASH=splash10-052b-0912000000-ca213bc44cca38f6712f
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
95.08485	100.0
107.08563	251.0
119.08538	132.0
133.10063	123.0
145.09944	117.0
147.11357	136.0
163.1506	104.0
187.14415	78.0
189.16187	212.0
190.16693	83.0
207.17513	144.0
279.23755	145.0
329.2858	90.0
347.29724	329.0
521.42426	140.0
1117.36523	99.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IS5
PEPMASS=521.419761
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 86.1093; sirius atomic difference: 6C, 14H; buddy atomic difference: 6C, 14H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IS5
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IS5
SCANS=3088
ADDUCT=[M+H]+
EXACTMASS=520.41246119
FORMULA=N/A
SPLASH=splash10-00di-0246590000-df2a15d677b1759d53cb
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
82.02554	29.0
111.11509	30.0
125.09515	52.0
135.11787	20.0
137.13577	37.0
151.11563	27.0
163.10629	76.0
165.02235	29.0
170.11241	29.0
175.14836	25.0
178.89545	37.0
180.00537	32.0
182.02374	45.0
184.07225	33.0
189.16861	49.0
201.0145	28.0
205.15886	26.0
207.17564	109.0
211.05794	41.0
219.0621	32.0
223.16914	50.0
227.06844	30.0
235.11052	45.0
237.18443	30.0
239.13838	55.0
240.12703	19.0
243.20319	41.0
250.22104	26.0
253.18103	35.0
259.21167	41.0
266.22632	34.0
271.20538	40.0
274.09589	18.0
275.19751	21.0
277.81851	17.0
279.22015	18.0
279.44174	21.0
281.07889	33.0
281.25067	25.0
292.82816	31.0
297.07498	32.0
307.25482	27.0
311.26758	33.0
312.85434	30.0
313.10602	30.0
319.30463	31.0
329.27939	68.0
336.17993	44.0
341.00504	33.0
341.30899	28.0
342.28641	29.0
345.27847	69.0
347.21808	32.0
347.29617	218.0
347.72986	30.0
351.27094	31.0
355.22305	20.0
360.30148	23.0
363.2533	24.0
365.25482	23.0
365.31125	39.0
367.30997	31.0
373.24603	24.0
375.71152	27.0
377.31033	20.0
378.15106	32.0
379.85269	30.0
382.29129	17.0
383.29321	41.0
385.27176	30.0
387.35043	23.0
393.13721	42.0
393.27249	32.0
393.92047	17.0
395.27563	30.0
397.80176	30.0
399.2608	20.0
402.22006	23.0
405.36478	32.0
411.19873	28.0
411.23608	18.0
417.25958	28.0
421.72369	36.0
427.32285	32.0
428.31754	22.0
437.21826	16.0
437.34381	25.0
437.73157	33.0
449.34854	21.0
451.19412	33.0
457.40643	16.0
458.42001	48.0
461.30197	28.0
461.69708	23.0
462.25623	20.0
462.33252	21.0
464.35181	26.0
466.37042	38.0
467.34909	29.0
476.2565	16.0
476.38297	23.0
477.29105	16.0
477.39178	33.0
477.85794	33.0
479.01282	27.0
479.29953	58.0
482.3735	33.0
483.35324	38.0
484.21112	19.0
485.31531	16.0
485.39169	31.0
486.35501	20.0
486.41513	22.0
500.36078	22.0
500.38351	25.0
501.35196	37.0
503.36526	24.0
503.40952	63.0
504.35406	22.0
504.42023	40.0
505.28897	24.0
505.40555	26.0
517.62415	17.0
518.34839	83.0
519.33203	72.0
519.37219	22.0
520.26257	46.0
520.36304	25.0
520.3963	24.0
520.61847	26.0
521.2699	51.0
521.37567	109.0
521.4256	498.0
522.35608	48.0
522.42804	141.0
522.59662	18.0
523.28284	47.0
523.36292	67.0
523.41333	34.0
524.2821	21.0
524.37378	38.0
525.31592	33.0
525.37384	30.0
586.34326	22.0
750.38678	25.0
769.50092	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IS6
PEPMASS=521.419749
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 86.1092; sirius atomic difference: 6C, 14H; buddy atomic difference: 6C, 14H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IS6
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IS6
SCANS=3089
ADDUCT=[M+H]+
EXACTMASS=520.4124491800001
FORMULA=N/A
SPLASH=splash10-00di-0967470000-4e069611f54fcedfc1cd
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
83.04884	41.0
83.08639	154.0
85.10315	42.0
87.54941	35.0
93.05941	33.0
95.08448	42.0
98.10204	32.0
99.0414	32.0
101.05977	159.0
101.09624	28.0
102.06388	36.0
107.08467	38.0
109.10152	73.0
111.04488	244.0
111.11927	103.0
112.12174	34.0
113.05971	70.0
113.09781	33.0
114.95168	36.0
115.03644	32.0
119.08221	29.0
120.371	22.0
121.10351	156.0
122.10229	35.0
123.08333	67.0
123.11742	58.0
125.09673	38.0
125.13374	30.0
127.14907	22.0
129.05569	483.0
129.09097	29.0
133.09669	35.0
137.01202	19.0
137.06219	31.0
137.0907	22.0
137.13483	32.0
138.13522	35.0
139.07886	53.0
139.14868	34.0
141.08707	41.0
141.12762	24.0
147.11501	30.0
149.1306	25.0
151.07552	42.0
151.14577	48.0
152.09119	42.0
152.15346	36.0
153.09662	40.0
153.12726	32.0
153.16499	35.0
154.07567	31.0
156.10828	40.0
157.08948	29.0
159.07542	34.0
161.08136	32.0
161.13391	40.0
163.14948	63.0
165.12999	39.0
165.16736	31.0
166.12854	46.0
166.16493	42.0
167.13991	53.0
169.12328	41.0
171.11411	83.0
172.14218	18.0
172.41724	21.0
173.09259	40.0
175.15086	36.0
176.15121	30.0
177.11226	26.0
177.15912	44.0
179.10904	28.0
179.14124	42.0
179.17143	38.0
180.15012	26.0
180.1796	43.0
181.09431	25.0
181.15637	24.0
181.18217	16.0
181.50969	17.0
185.11639	18.0
185.14632	19.0
186.13097	28.0
187.10991	37.0
187.14833	80.0
189.15668	36.0
191.14348	56.0
191.17641	24.0
193.15988	39.0
195.14005	52.0
197.60918	35.0
199.02553	28.0
199.13103	38.0
199.16876	47.0
201.16298	31.0
202.16339	26.0
204.14488	18.0
204.17949	26.0
205.15607	75.0
205.19328	20.0
208.18582	30.0
209.15596	26.0
210.15811	24.0
211.15086	46.0
214.0103	20.0
217.19901	38.0
219.13849	30.0
219.17012	23.0
221.15459	49.0
221.21518	50.0
223.1671	493.0
223.21193	36.0
224.17528	34.0
227.17891	44.0
232.18146	33.0
233.22731	16.0
235.18675	33.0
235.24387	45.0
237.18706	46.0
238.19382	22.0
238.26433	28.0
239.15779	27.0
241.19241	40.0
243.17479	22.0
244.17921	44.0
245.22758	174.0
246.2276	44.0
247.24454	22.0
249.1834	57.0
249.25284	22.0
250.1839	22.0
250.22395	30.0
251.16782	23.0
251.26756	29.0
252.18346	24.0
253.1418	27.0
253.16815	47.0
255.17751	22.0
255.20929	28.0
263.23419	114.0
263.27652	28.0
265.21667	36.0
267.23624	30.0
267.26071	35.0
268.14526	23.0
269.18463	26.0
271.16531	25.0
273.25232	38.0
274.33832	33.0
275.20016	33.0
277.17996	46.0
277.21469	29.0
279.23331	64.0
281.24527	25.0
287.2735	28.0
291.1954	20.0
291.27368	24.0
299.06583	37.0
303.18326	30.0
304.24704	23.0
305.25131	62.0
307.26031	35.0
308.1149	42.0
308.2612	18.0
309.26126	26.0
313.24591	24.0
313.29611	21.0
315.26028	26.0
317.32919	34.0
319.26117	179.0
319.38306	32.0
321.28488	49.0
325.24155	27.0
329.15683	28.0
329.28598	28.0
335.15155	22.0
335.18915	26.0
337.15469	27.0
343.20105	31.0
343.26462	206.0
344.2121	23.0
344.25928	56.0
345.27243	68.0
345.97556	19.0
347.29361	45.0
352.25772	47.0
357.35324	64.0
358.30499	29.0
361.27441	57.0
362.27057	20.0
363.293	23.0
364.28223	21.0
365.26764	21.0
365.30231	49.0
367.30804	26.0
369.31168	56.0
371.28015	23.0
371.32611	25.0
375.36142	240.0
376.35431	43.0
377.27505	35.0
377.30957	67.0
378.87073	34.0
379.28516	260.0
380.2789	33.0
380.70865	26.0
381.27444	26.0
382.43338	20.0
385.30109	43.0
387.32156	35.0
389.29977	17.0
389.34457	52.0
391.35535	564.0
392.28586	23.0
392.35538	84.0
393.30914	50.0
393.37436	38.0
394.00314	19.0
395.23688	20.0
397.29443	45.0
398.31958	36.0
399.33255	23.0
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402.33417	26.0
404.30841	27.0
405.30212	41.0
405.37082	282.0
406.37512	99.0
407.39886	24.0
417.29617	24.0
418.24307	23.0
418.34085	37.0
419.35605	29.0
420.33023	34.0
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423.27051	23.0
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433.3613	32.0
439.40405	29.0
440.40021	27.0
443.38376	22.0
447.33929	25.0
447.39105	32.0
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457.40759	52.0
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458.40552	25.0
459.30707	25.0
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466.39258	43.0
467.384	176.0
468.38721	94.0
469.40512	23.0
476.34348	25.0
477.30045	29.0
484.39719	28.0
485.2229	33.0
485.39941	234.0
486.4097	37.0
487.41608	34.0
487.45166	26.0
501.3317	30.0
501.39316	108.0
502.30667	29.0
502.40289	30.0
503.41064	623.0
504.32196	20.0
504.3486	19.0
504.41235	254.0
505.41586	62.0
506.40652	36.0
508.21133	16.0
515.34186	19.0
516.33087	34.0
517.69147	17.0
518.37909	17.0
518.97021	29.0
519.26074	41.0
519.32349	26.0
519.35803	31.0
519.40375	118.0
519.45129	60.0
520.18433	32.0
520.31647	17.0
520.35431	30.0
520.40057	123.0
520.97797	23.0
521.32422	24.0
521.42059	1034.0
521.4986	21.0
521.94153	20.0
522.12592	22.0
522.42847	274.0
522.5484	26.0
522.59967	35.0
523.30591	22.0
523.42371	147.0
523.60638	92.0
524.4231	33.0
525.38208	19.0
531.25592	19.0
577.38678	32.0
774.03564	32.0
878.73474	23.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IS7
PEPMASS=521.419712
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 86.1092; sirius atomic difference: 6C, 14H; buddy atomic difference: 6C, 14H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IS7
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IS7
SCANS=3090
ADDUCT=[M+H]+
EXACTMASS=520.4124116427951
FORMULA=N/A
SPLASH=splash10-05g1-4956250000-b81e816a3abb1a5f57e5
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
43.05431	72.8
55.0179	257.2
55.05447	594.6
57.06849	111.3
57.41967	49.2
67.05247	148.7
69.06922	1649.9
69.09907	40.0
69.28513	20.0
71.0492	61.6
71.08372	182.8
71.12141	6.1
81.06702	85.4
82.07206	158.0
82.09155	27.6
82.11793	55.2
83.08535	68.3
85.06286	37.2
86.6665	14.1
89.05578	138.0
91.64332	33.2
95.08606	373.1
96.08913	205.8
96.78773	13.1
97.06229	67.1
97.10128	519.8
97.14348	8.2
102.12617	58.5
104.10681	677.8
104.36839	5.1
107.08521	383.1
108.60994	13.2
109.10088	140.5
111.07947	222.9
111.11525	384.6
111.44018	15.1
115.07304	66.1
119.08211	34.5
121.10014	216.9
123.08093	241.0
123.11476	376.8
123.60602	28.3
124.38608	53.3
124.99793	95.0
125.0934	44.5
127.1105	131.3
133.10118	177.2
135.07637	75.1
135.11481	222.5
135.16118	9.0
136.11382	33.3
137.09282	66.3
137.13167	141.8
139.11125	584.8
141.08888	162.3
143.07942	168.2
143.10728	218.5
143.17049	7.2
145.1786	7.0
148.11931	101.6
151.10931	234.1
151.14465	134.1
155.13968	69.2
156.0865	52.2
159.11644	79.2
161.13448	161.8
163.01091	106.8
163.14388	6.1
165.16162	193.8
165.19902	15.1
169.11842	108.1
170.9917	112.4
173.13408	93.1
175.10399	31.4
175.14597	133.5
175.17418	7.1
177.12726	42.1
179.004	14.4
180.17528	55.4
184.07179	754.8
185.07239	155.9
185.11653	167.3
185.17073	11.0
189.16379	1317.1
189.21852	11.0
191.02924	231.5
191.08432	13.4
191.1761	160.0
197.18504	15.0
203.14584	37.9
205.18892	74.1
207.17416	1713.4
207.24309	12.1
207.73862	21.1
208.17	46.1
209.18562	80.5
214.96779	51.1
217.18985	11.4
221.14549	57.0
221.1925	310.1
221.27063	7.0
227.17525	111.3
233.18906	215.3
233.22101	46.2
234.22476	71.6
235.12529	24.3
235.19829	192.2
235.25905	16.5
243.20915	62.0
245.22223	293.9
249.15692	23.8
249.18053	186.1
251.19984	76.9
251.22997	65.1
277.21356	284.0
279.23465	1149.5
279.30405	38.1
280.23328	90.5
280.32635	12.5
283.05145	17.0
291.18155	40.6
291.23099	115.0
295.22388	138.6
297.23529	125.2
301.28598	40.3
312.27484	64.5
317.2728	71.8
319.28995	99.2
327.25467	124.5
327.40738	13.6
329.28094	309.4
331.26282	353.6
331.32346	11.0
339.26263	50.8
343.25717	101.2
343.48453	13.6
345.28296	177.4
345.6575	10.0
347.29462	3466.9
348.29526	565.4
348.36859	14.0
348.5509	15.8
351.19452	49.2
355.26572	189.3
359.28482	188.3
359.3396	14.1
360.26105	88.7
363.2915	50.0
365.29959	45.2
366.31366	23.0
367.27679	121.5
367.33258	11.0
367.88321	131.3
368.25964	176.5
372.34857	16.1
373.27008	128.8
373.3291	9.3
375.27979	70.0
377.22287	28.0
384.92105	47.2
385.30307	25.6
391.28064	53.1
392.27426	30.7
393.00696	24.0
401.29553	46.5
407.29501	106.0
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422.20953	28.5
422.33878	67.7
431.54993	77.0
432.9743	56.1
437.02893	40.6
437.24707	45.7
439.24521	20.6
439.38007	82.0
449.37265	13.7
453.28738	36.0
454.12439	29.0
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457.4097	112.8
458.26907	17.1
458.40356	77.1
460.29092	122.0
462.24304	55.8
475.37302	51.3
476.19128	12.9
477.34662	83.5
484.67239	93.1
485.39722	748.8
485.5076	9.0
486.08975	14.0
486.20462	38.0
486.40598	104.8
489.80899	101.6
490.17279	75.1
490.29605	30.3
503.29239	18.2
503.40402	410.1
503.72006	8.2
504.33911	62.8
505.97812	32.0
521.25641	132.0
521.3205	158.1
521.41675	3633.6
521.51666	105.2
521.56134	41.0
521.61603	46.8
521.64856	19.0
521.69702	76.6
521.9585	28.1
522.00531	18.0
522.30023	23.0
522.35522	373.4
522.42133	497.4
522.50006	56.9
522.53247	71.2
522.79456	29.8
522.88873	15.6
522.94104	16.8
522.98511	17.8
619.20099	38.3
846.46735	38.7
971.46997	32.0
1014.70844	25.1
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IS8
PEPMASS=521.419712
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 86.1092; sirius atomic difference: 6C, 14H; buddy atomic difference: 6C, 14H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IS8
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IS8
SCANS=3091
ADDUCT=[M+H]+
EXACTMASS=520.4124116427951
FORMULA=N/A
SPLASH=splash10-05g1-4935140000-475d549342073b5424f2
MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Agilent
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111.0791	140.6
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119.11937	16.1
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121.09952	493.8
123.11548	31.0
125.01752	56.6
131.68326	29.6
135.11784	90.0
137.09613	174.7
137.12978	107.2
139.11226	566.0
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149.12907	113.3
163.14835	49.0
165.12535	108.0
165.1676	99.4
165.20181	11.1
167.10793	38.6
177.12329	88.2
178.08604	220.6
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185.11832	11.1
185.13127	32.8
189.12387	105.1
189.16365	933.1
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193.1581	93.6
199.20229	13.0
199.97833	43.3
205.75533	64.4
207.133	159.0
207.17464	625.1
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208.17087	54.7
213.16226	116.8
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242.1908	28.0
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261.2121	94.5
263.23785	30.1
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267.27057	115.1
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279.22852	273.8
280.23285	28.0
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283.09265	39.7
283.23892	46.1
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295.22739	65.7
306.18765	110.7
309.19669	79.1
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311.2731	85.0
312.29825	34.3
319.30063	107.1
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325.24982	130.1
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328.96338	61.4
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331.24985	24.1
333.23315	87.6
339.26566	116.0
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347.29367	1360.4
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348.3587	6.2
349.22623	35.3
355.26361	70.1
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363.24533	35.3
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365.30026	18.8
369.27411	69.3
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374.45209	13.0
383.29324	66.5
385.91202	41.5
386.08185	24.1
390.97815	155.2
391.2757	105.2
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399.7124	84.6
405.32788	154.8
412.27219	23.2
417.1871	35.0
421.33386	9.0
439.71329	21.7
446.36234	51.4
453.65045	26.0
453.76746	72.2
456.84302	170.5
456.90225	10.0
457.40625	147.1
457.75717	104.4
467.37479	27.4
469.33307	196.6
469.40659	9.0
470.31229	46.9
470.86215	47.2
475.36911	37.5
485.39395	109.6
486.37119	19.5
487.34116	102.6
488.7988	20.8
489.17722	65.2
502.08182	47.2
503.27213	110.3
503.32983	71.1
503.36307	103.2
503.41055	108.5
503.78271	13.0
504.33377	64.7
504.42239	21.2
521.27789	99.2
521.34064	190.2
521.41687	1809.8
522.12305	12.3
522.18713	70.0
522.35675	295.2
522.42206	485.1
522.5163	31.2
522.82416	21.9
522.89667	13.0
540.33557	13.3
798.9884	22.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IS9
PEPMASS=521.41973
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=36.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 86.1092; sirius atomic difference: 6C, 14H; buddy atomic difference: 6C, 14H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IS9
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IS9
SCANS=3092
ADDUCT=[M+H]+
EXACTMASS=520.41242986
FORMULA=N/A
SPLASH=splash10-0udi-1876590000-cd9d69afb34ac320a8a6
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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597.38757	29.0
644.22357	28.0
732.20569	26.0
848.34265	33.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009ISA
PEPMASS=521.419848
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 86.1093; buddy atomic difference: 6C, 14H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009ISA
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009ISA
SCANS=3093
ADDUCT=[M+H]+
EXACTMASS=520.41254807
FORMULA=N/A
SPLASH=splash10-00xr-0169680000-a2f340fd7583ca9f3a58
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
97.10231	28.0
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524.14264	30.0
524.3111	18.0
525.3172	23.0
539.48895	19.0
1331.1875	23.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009ISB
PEPMASS=521.419826
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 86.1093; sirius atomic difference: 6C, 14H; buddy atomic difference: 6C, 14H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009ISB
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009ISB
SCANS=3094
ADDUCT=[M+H]+
EXACTMASS=520.41252554
FORMULA=N/A
SPLASH=splash10-00di-0225390000-16a4b57cf20cd5c37e67
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
110.86087	25.0
111.25833	24.0
111.3378	20.0
119.08964	33.0
121.10111	24.0
123.1179	31.0
127.11063	35.0
138.94382	53.0
139.10895	18.0
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165.16566	23.0
182.99261	31.0
185.13258	42.0
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207.17537	124.0
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221.13445	25.0
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233.09389	38.0
257.19492	33.0
268.1644	32.0
273.17734	36.0
275.20975	21.0
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305.24832	29.0
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485.39862	50.0
487.34009	27.0
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488.74371	19.0
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500.96381	33.0
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501.34616	21.0
501.39426	49.0
502.34097	18.0
502.40167	45.0
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507.28488	28.0
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519.32385	58.0
519.3772	95.0
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520.39764	43.0
521.24719	26.0
521.34015	32.0
521.42224	503.0
522.3504	28.0
522.42999	216.0
522.60718	21.0
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523.20538	32.0
523.24976	55.0
523.41534	59.0
523.82092	24.0
524.28052	26.0
524.32147	22.0
534.11212	25.0
539.28479	21.0
597.3949	37.0
606.97076	42.0
721.27692	27.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009ISC
PEPMASS=521.41987
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 86.1094; sirius atomic difference: 6C, 14H; buddy atomic difference: 6C, 14H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009ISC
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009ISC
SCANS=3095
ADDUCT=[M+H]+
EXACTMASS=520.41257006
FORMULA=N/A
SPLASH=splash10-0fk9-0768490000-826098fd1fe7b70aea67
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
83.0845	115.0
85.0609	33.0
87.34719	35.0
94.57211	42.0
97.10049	64.0
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101.0594	185.0
111.04138	162.0
111.11732	66.0
115.07842	47.0
119.2245	20.0
121.09995	142.0
123.11601	35.0
125.11172	25.0
129.05299	211.0
131.06108	42.0
131.08498	39.0
133.03745	26.0
133.10524	29.0
137.0533	27.0
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139.07568	42.0
141.12617	29.0
144.08627	28.0
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149.09071	78.0
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153.08539	28.0
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486.40494	95.0
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524.60162	33.0
525.25623	40.0
525.30084	30.0
525.37018	51.0
543.30316	25.0
595.3526	35.0
831.1908	22.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009ISD
PEPMASS=521.419822
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 86.1093; sirius atomic difference: 4C, 16H; buddy atomic difference: 6C, 14H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009ISD
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009ISD
SCANS=3096
ADDUCT=[M+H]+
EXACTMASS=520.41252238
FORMULA=N/A
SPLASH=splash10-00di-0234590000-35ed35d61ed1f2b1db46
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
92.05563	27.0
97.09989	35.0
119.08088	41.0
125.10051	34.0
127.17328	32.0
137.05753	25.0
139.11465	73.0
141.08363	28.0
145.09802	24.0
149.09738	32.0
158.96721	32.0
160.05788	35.0
163.14838	20.0
188.15453	43.0
189.16129	94.0
190.1637	27.0
199.14619	18.0
202.16667	17.0
203.13782	19.0
207.0269	56.0
207.17511	41.0
223.17584	28.0
236.1656	29.0
241.14195	22.0
247.19016	31.0
261.23666	42.0
263.15912	28.0
265.2251	25.0
273.1864	38.0
273.21823	32.0
277.20404	28.0
282.3985	36.0
295.06165	32.0
295.22964	30.0
296.22797	42.0
297.21204	38.0
305.24838	34.0
321.24612	42.0
329.28229	25.0
341.33124	18.0
342.26654	42.0
343.25845	33.0
344.22382	30.0
345.27609	21.0
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348.29175	65.0
353.98404	41.0
359.95978	33.0
363.32147	26.0
363.76318	28.0
367.1308	28.0
367.98428	24.0
375.28906	27.0
379.29044	18.0
382.18713	23.0
391.27765	26.0
391.34311	26.0
402.33893	19.0
405.306	23.0
405.36905	28.0
407.27277	29.0
408.2836	39.0
418.95535	20.0
419.31784	40.0
421.30051	24.0
429.32086	27.0
431.34766	41.0
441.32895	27.0
452.90283	20.0
456.08826	43.0
460.34698	20.0
460.38284	31.0
461.37354	33.0
462.23004	24.0
462.98309	40.0
467.34732	46.0
469.39148	21.0
471.18771	19.0
473.34479	23.0
475.39438	57.0
476.37341	21.0
477.39279	32.0
482.26535	21.0
485.27805	32.0
485.33325	31.0
486.7399	27.0
487.40414	33.0
489.13077	34.0
491.35266	30.0
493.10648	22.0
499.72278	17.0
500.24985	24.0
500.3812	18.0
501.35989	32.0
501.4111	35.0
502.41666	29.0
503.40411	40.0
505.20078	22.0
518.34509	20.0
519.33069	70.0
519.39581	83.0
520.04688	27.0
520.28888	32.0
520.3446	32.0
521.36102	47.0
521.41998	749.0
522.30499	20.0
522.35327	50.0
522.42554	191.0
522.96246	30.0
523.31018	23.0
523.41992	69.0
524.40369	27.0
525.31616	26.0
526.31372	24.0
536.46051	20.0
539.28296	16.0
860.24634	41.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009ISE
PEPMASS=521.419858
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 86.1094; buddy atomic difference: 6C, 14H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009ISE
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009ISE
SCANS=3097
ADDUCT=[M+H]+
EXACTMASS=520.4125582300001
FORMULA=N/A
SPLASH=splash10-00di-0268890000-eff73b6ef8e81f18a421
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
81.0706	32.0
148.09489	24.0
161.12872	36.0
162.91264	27.0
169.01038	43.0
189.16302	33.0
205.19249	31.0
217.15172	23.0
221.22406	26.0
223.20625	45.0
245.19455	36.0
247.24849	34.0
269.23117	45.0
274.94913	27.0
277.20584	22.0
279.22794	73.0
281.1095	16.0
311.27756	19.0
329.28244	26.0
333.08038	18.0
343.22656	33.0
345.27594	20.0
346.10538	33.0
347.29803	92.0
356.27676	38.0
359.28421	23.0
366.31769	26.0
377.15582	23.0
379.74692	35.0
381.2652	32.0
384.9425	27.0
391.28906	20.0
396.21762	21.0
407.21555	40.0
407.3194	31.0
424.25516	18.0
433.08618	27.0
454.71021	24.0
457.40378	29.0
458.40042	32.0
465.38028	26.0
468.32346	33.0
468.36746	34.0
469.31378	24.0
475.39224	29.0
477.33896	26.0
477.40878	32.0
483.30627	29.0
485.36145	20.0
486.37509	28.0
489.25476	21.0
501.40717	44.0
503.38037	23.0
504.40048	25.0
510.07364	16.0
518.37115	37.0
519.14783	21.0
519.21973	24.0
520.31293	44.0
521.19867	50.0
521.25464	17.0
521.42352	77.0
522.27313	28.0
522.40143	27.0
522.59924	23.0
523.33105	19.0
523.43652	23.0
539.26056	31.0
621.42712	17.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009ISF
PEPMASS=521.419844
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 86.1093; sirius atomic difference: 6C, 14H; buddy atomic difference: 6C, 14H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009ISF
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009ISF
SCANS=3098
ADDUCT=[M+H]+
EXACTMASS=520.41254441
FORMULA=N/A
SPLASH=splash10-00di-0334290000-3510f896d312db55e9cb
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
81.07204	45.0
85.10261	27.0
93.0676	48.0
95.09084	56.0
97.10182	127.0
98.10423	36.0
99.04559	31.0
105.07141	65.0
106.83226	21.0
107.08799	104.0
109.10225	82.0
110.10735	22.0
111.08276	115.0
111.11618	115.0
112.12227	51.0
112.33869	36.0
113.09692	51.0
114.38718	21.0
119.08759	29.0
121.10452	129.0
123.08098	37.0
123.1202	104.0
124.09885	51.0
125.09573	40.0
127.07466	73.0
129.05225	53.0
129.08928	29.0
132.14998	18.0
133.10229	108.0
135.08188	32.0
136.15796	26.0
137.09319	65.0
137.12914	52.0
138.39989	25.0
139.112	107.0
140.11992	38.0
141.12698	29.0
143.06786	36.0
145.10286	62.0
147.11676	27.0
149.13399	78.0
151.10838	55.0
151.14723	28.0
152.12285	31.0
152.95827	28.0
153.28856	25.0
153.42491	25.0
155.15092	38.0
157.09822	34.0
159.12212	53.0
161.13507	30.0
162.13472	32.0
163.11308	26.0
163.14687	67.0
165.12552	38.0
165.16515	126.0
166.10226	43.0
166.13445	33.0
167.10641	28.0
169.09988	30.0
169.12448	55.0
170.10327	18.0
171.11519	38.0
172.12859	46.0
173.13356	28.0
174.70755	29.0
175.14796	86.0
177.16243	26.0
178.18126	52.0
179.13617	28.0
181.12032	35.0
181.39488	36.0
183.11919	30.0
185.13588	20.0
186.91891	21.0
187.15388	34.0
189.16403	197.0
190.1655	136.0
191.17609	29.0
193.15884	17.0
195.14006	59.0
195.17624	28.0
198.99594	24.0
203.13936	40.0
203.51781	37.0
205.16016	56.0
207.14586	26.0
207.17369	631.0
208.10658	31.0
209.19374	40.0
209.22505	36.0
211.14761	37.0
212.15138	65.0
214.16029	19.0
215.18001	63.0
218.15305	32.0
219.17862	32.0
220.21217	55.0
221.1552	100.0
221.18906	75.0
223.17128	16.0
224.16902	31.0
225.1488	31.0
226.18904	22.0
231.1373	26.0
231.20908	72.0
232.21901	24.0
233.1864	24.0
233.21983	22.0
235.15762	39.0
235.24696	31.0
237.15341	29.0
237.18591	27.0
237.21652	16.0
239.18234	28.0
240.1683	21.0
243.17618	30.0
245.1944	38.0
245.23076	32.0
246.19638	22.0
246.8882	34.0
247.33438	23.0
249.18182	35.0
249.2206	39.0
250.18571	36.0
250.59392	39.0
252.25038	25.0
255.25806	17.0
257.1554	28.0
257.1897	26.0
258.18192	32.0
259.16473	21.0
259.19299	29.0
261.18277	32.0
261.23047	20.0
262.18567	17.0
263.16299	53.0
263.23499	67.0
264.2373	51.0
265.25281	24.0
267.20798	25.0
268.18411	25.0
268.97903	34.0
269.18103	28.0
273.22687	61.0
275.19455	47.0
277.1936	22.0
277.21671	94.0
279.16776	17.0
279.23108	278.0
280.23584	71.0
281.22855	25.0
287.23624	30.0
289.21896	25.0
291.2287	63.0
291.26334	25.0
295.23682	26.0
296.23145	52.0
297.25137	96.0
299.23663	24.0
299.35272	28.0
301.2601	35.0
301.29602	23.0
301.31595	25.0
305.22345	23.0
307.19662	22.0
311.26874	64.0
312.24939	37.0
312.2785	22.0
314.29755	41.0
315.10428	24.0
315.23856	39.0
315.75864	21.0
317.19785	52.0
319.26352	25.0
319.31567	35.0
320.41138	18.0
321.12473	50.0
325.25211	37.0
328.29047	32.0
329.27951	100.0
330.28534	32.0
331.25064	16.0
333.15054	35.0
333.26407	71.0
335.17679	21.0
335.32294	33.0
339.2399	28.0
342.28363	21.0
345.27362	134.0
346.2807	81.0
347.29562	1565.0
348.29422	367.0
349.23865	29.0
349.27744	38.0
349.30884	39.0
350.08649	16.0
352.57166	24.0
353.25513	25.0
355.21335	38.0
355.26059	110.0
356.30338	28.0
357.27655	37.0
361.29898	16.0
362.60718	26.0
363.293	158.0
365.30682	84.0
367.21194	31.0
367.30264	22.0
369.27872	61.0
370.32901	38.0
371.29288	25.0
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373.27048	47.0
374.21915	18.0
374.28336	21.0
375.29803	40.0
377.19009	28.0
379.10812	28.0
379.25214	27.0
380.64005	25.0
381.3107	39.0
383.31238	18.0
385.27002	30.0
387.32022	32.0
389.35022	25.0
390.55066	32.0
391.28717	138.0
391.35666	17.0
392.28391	19.0
393.31427	24.0
395.28207	26.0
401.29636	32.0
403.31763	22.0
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405.30286	20.0
406.30374	20.0
407.31552	33.0
408.32993	26.0
408.3674	18.0
411.31552	49.0
412.397	24.0
417.27145	38.0
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423.319	48.0
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441.20312	18.0
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443.17163	38.0
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448.21997	37.0
449.15524	36.0
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451.16022	33.0
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457.21854	32.0
457.36713	87.0
457.40662	72.0
458.25372	34.0
458.28915	56.0
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466.19943	21.0
467.3877	124.0
468.39038	63.0
469.40289	21.0
473.19312	28.0
475.37747	112.0
475.98056	28.0
476.15335	25.0
476.38046	38.0
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483.32568	24.0
483.34998	26.0
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485.18552	19.0
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485.35992	94.0
485.40497	134.0
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486.42725	18.0
486.49124	18.0
487.37277	49.0
487.40414	46.0
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493.45401	18.0
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519.31726	58.0
519.3576	68.0
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521.31183	133.0
521.41943	4225.0
521.49329	96.0
521.57758	18.0
521.73511	28.0
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521.80597	29.0
522.15796	27.0
522.42389	1679.0
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523.3385	43.0
523.37518	102.0
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524.37891	45.0
524.4502	25.0
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525.23029	24.0
525.26978	27.0
525.3515	29.0
525.42731	27.0
525.53772	36.0
536.44305	18.0
539.32422	16.0
540.30164	27.0
544.3241	19.0
573.34113	25.0
577.37799	27.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009ISG
PEPMASS=521.419985
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 86.1095; sirius atomic difference: 6C, 14H; buddy atomic difference: 6C, 14H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009ISG
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009ISG
SCANS=3099
ADDUCT=[M+H]+
EXACTMASS=520.41268537
FORMULA=N/A
SPLASH=splash10-0002-3914050000-cbfc3a7a851a571e61f1
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
81.07008	88.0
95.08488	110.0
97.06541	92.0
109.1012	237.0
111.11742	105.0
121.10515	109.0
133.10054	81.0
137.09801	129.0
139.10762	88.0
189.16599	76.0
207.17854	80.0
219.21193	87.0
329.28302	94.0
347.29602	344.0
519.34619	78.0
521.31262	82.0
521.42249	144.0
522.42413	87.0
522.58667	78.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009ISH
PEPMASS=521.41999
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 86.1095; sirius atomic difference: 6C, 14H; buddy atomic difference: 6C, 14H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009ISH
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009ISH
SCANS=3100
ADDUCT=[M+H]+
EXACTMASS=520.4126895100001
FORMULA=N/A
SPLASH=splash10-0fk9-0667490000-f3a9dcdb3b6950cdbfaf
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
85.06239	26.0
85.09768	46.0
97.09928	79.0
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101.05817	93.0
101.0946	18.0
107.0847	73.0
111.0442	194.0
115.03766	21.0
115.07407	16.0
119.08459	33.0
121.10069	26.0
125.09562	29.0
125.13055	34.0
129.08752	21.0
130.05568	60.0
133.10582	90.0
135.11392	35.0
136.05373	24.0
137.13164	51.0
141.12486	17.0
147.08035	18.0
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152.15201	29.0
159.11163	34.0
165.16264	74.0
166.12556	39.0
173.12872	33.0
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184.08083	21.0
185.00957	38.0
187.10843	25.0
190.11449	27.0
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199.16621	36.0
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225.18082	20.0
230.90038	26.0
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233.22081	58.0
235.2003	30.0
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527.40521	28.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009ISI
PEPMASS=521.419953
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 86.1095; sirius atomic difference: 6C, 14H; buddy atomic difference: 6C, 14H); potential ISF/adduct/isotope [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009ISI
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009ISI
SCANS=3101
ADDUCT=[M+H]+
EXACTMASS=520.41265279
FORMULA=N/A
SPLASH=splash10-0uk9-1766590000-ddd9b480b0007fc767c7
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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536.33557	25.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009ISJ
PEPMASS=521.419945
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 86.1094; buddy atomic difference: 6C, 14H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009ISJ
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009ISJ
SCANS=3102
ADDUCT=[M+H]+
EXACTMASS=520.41264488
FORMULA=N/A
SPLASH=splash10-00di-0344590000-feaf63b1553aaf02dbc5
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009ISK
PEPMASS=521.419986
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 86.1095; sirius atomic difference: 6C, 14H; buddy atomic difference: 6C, 14H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009ISK
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009ISK
SCANS=3103
ADDUCT=[M+H]+
EXACTMASS=520.41268629
FORMULA=N/A
SPLASH=splash10-00r2-0439580000-955d6d3e7325b7d258d4
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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83.08265	25.0
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539.32831	24.0
542.33746	21.0
872.35236	27.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009ISL
PEPMASS=521.419947
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 86.1094; buddy atomic difference: 6C, 14H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009ISL
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009ISL
SCANS=3104
ADDUCT=[M+H]+
EXACTMASS=520.41264672
FORMULA=N/A
SPLASH=splash10-00di-0344490000-2dfa770006ae655f3a03
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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523.59381	21.0
524.11261	26.0
524.22534	35.0
536.33392	17.0
755.49164	16.0
807.07867	17.0
972.67609	35.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009ISM
PEPMASS=521.419907
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 86.1094; sirius atomic difference: 6C, 14H; buddy atomic difference: 6C, 14H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009ISM
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009ISM
SCANS=3105
ADDUCT=[M+H]+
EXACTMASS=520.4126066162111
FORMULA=N/A
SPLASH=splash10-00dj-5967170000-a0cd9e0cdee92dce8da1
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
46.06405	128.3
46.0834	9.1
55.02023	166.8
55.05365	235.1
55.1641	30.7
55.18578	72.8
55.20254	8.2
55.28298	12.0
57.06899	247.2
57.09725	5.2
59.04963	87.7
64.01702	125.0
64.97747	15.4
65.0371	54.4
67.05534	686.4
69.06972	1726.7
69.13805	11.3
69.17492	42.1
69.53142	28.9
71.08601	163.0
72.0541	170.0
72.08126	12.2
72.09509	8.4
72.9388	14.2
73.04868	79.0
79.05397	94.1
81.06979	702.6
81.09676	23.0
81.11192	18.7
81.68972	34.0
83.04961	350.9
83.08571	294.8
85.06398	209.7
86.09464	174.0
93.06866	250.4
93.10033	18.0
95.08475	689.3
95.12173	20.4
96.08978	228.7
96.13433	7.2
97.06061	49.7
97.101	612.8
97.13698	7.1
98.06804	13.0
99.04346	63.9
99.0786	109.2
104.10612	762.0
104.48916	22.0
105.06821	227.6
105.11291	183.2
107.08527	530.6
109.10191	336.7
110.10014	24.9
111.07802	81.7
111.11761	1343.1
114.09943	128.0
117.06937	196.9
119.08253	37.3
121.09975	465.6
121.14402	10.1
121.34923	24.2
123.07731	51.8
123.11748	672.4
125.09492	31.8
133.10103	606.1
135.11743	75.9
137.09677	129.1
139.1107	1231.8
139.14812	216.0
141.28123	29.8
143.10698	137.1
143.13284	45.7
145.37906	18.5
147.11505	149.5
149.12767	128.3
151.11156	577.4
151.15114	26.2
151.17091	8.2
161.13248	457.2
161.17424	23.3
161.28493	119.1
163.14946	156.6
165.12646	30.0
165.1597	102.0
171.11032	63.4
173.09468	101.7
177.15865	79.6
181.09846	70.4
181.12131	68.5
181.41362	28.8
184.07184	1046.3
184.117	39.4
185.12534	172.0
185.36693	62.0
187.14417	270.8
187.1951	11.2
187.83002	24.3
189.16304	1435.2
190.16206	43.5
191.1796	289.4
191.23352	12.5
193.15565	34.5
194.93198	106.8
195.21088	28.4
199.14177	88.0
202.15913	53.6
203.14044	399.7
203.19868	9.6
205.15741	190.3
205.19518	371.5
207.13263	136.0
207.17412	2104.7
207.39719	23.4
207.62276	21.5
208.17764	319.3
209.36073	14.0
211.20851	88.5
211.24684	5.0
213.1618	102.0
215.18257	85.6
217.84813	25.0
219.2117	37.8
221.18596	210.7
223.16631	140.3
223.19943	93.8
225.03429	17.3
225.17986	243.8
225.21956	17.2
229.18768	73.9
229.7346	61.8
231.17567	27.0
231.20747	119.0
231.24413	12.1
233.18974	64.8
233.22484	88.7
235.17049	213.8
235.20659	114.0
236.19385	29.7
237.18362	40.8
239.17513	77.1
241.18898	67.8
244.20985	43.7
245.15131	140.5
245.22385	113.0
249.21931	97.8
249.23358	114.1
250.20033	54.0
251.19438	347.7
258.10596	9.0
261.15793	109.0
261.1976	10.6
264.26993	60.6
265.17078	24.4
265.21271	85.0
266.09909	73.9
269.18237	182.8
269.36652	23.0
273.17505	40.3
277.21686	82.4
279.23041	1044.0
279.3252	11.1
279.77933	50.3
279.83688	9.0
280.05936	13.9
280.0871	9.1
280.23532	217.1
281.04904	112.0
283.04611	157.1
283.24463	29.2
283.89667	40.6
291.22342	53.5
293.2468	136.7
293.2886	13.5
295.22299	248.4
295.27298	10.2
297.24164	224.6
301.28583	151.3
303.18521	110.6
303.5538	13.0
305.20111	97.8
309.25134	32.5
311.27383	205.1
313.25293	61.1
319.29205	15.3
320.84464	40.2
322.28357	112.0
325.2504	72.7
327.26154	116.8
327.30252	34.1
329.28284	961.2
329.37158	6.0
330.29242	40.4
330.4451	36.2
331.25528	233.2
331.31689	15.1
335.20908	7.3
339.26511	114.8
339.28802	99.3
345.27734	467.9
346.27005	136.3
346.31418	25.4
347.23419	77.1
347.2934	4461.1
347.44717	23.3
347.58347	38.5
347.63849	42.9
347.66818	51.0
348.29395	361.5
348.36285	49.7
348.43658	40.1
348.75812	8.0
352.77014	28.0
355.26318	150.5
355.3024	25.5
357.27332	99.4
359.28699	101.4
363.28528	267.6
363.31842	124.1
364.06787	68.3
365.30542	236.2
366.14737	31.1
366.94171	74.2
366.98245	5.1
371.28625	103.5
373.26669	272.8
375.28003	46.5
379.27496	28.9
383.2951	193.6
383.33963	24.0
383.61896	13.2
384.84982	51.6
385.17685	64.8
387.2966	40.7
391.28555	254.0
391.93915	10.3
394.23633	101.2
401.30984	50.2
409.27667	25.0
417.67853	111.9
419.58401	10.0
420.67511	47.6
421.16815	55.8
431.76364	160.1
435.88593	41.4
441.27115	50.5
443.37375	48.3
443.77942	23.8
448.14481	145.6
448.19748	16.9
449.17685	31.1
449.85107	50.1
457.40042	83.9
458.00848	22.2
459.28271	72.8
461.1835	30.1
467.38657	637.6
467.60956	66.1
468.39001	52.2
470.77798	30.1
473.64987	53.5
477.28674	45.3
485.39536	655.6
486.39581	53.0
486.41135	70.3
488.95938	82.3
489.80762	47.2
489.83347	15.3
503.18942	14.3
503.40735	562.9
503.49994	17.7
503.96344	33.6
504.34683	90.0
504.41623	135.4
504.89783	21.2
519.52557	68.1
520.48401	35.8
520.95789	45.1
521.14844	23.2
521.23553	109.5
521.29639	170.8
521.41852	6243.2
521.55493	13.5
521.65662	13.2
521.74268	5.1
521.7998	37.3
521.82062	25.2
521.87109	45.0
522.05383	17.1
522.12512	110.5
522.1889	50.0
522.35522	1309.4
522.42041	1278.6
522.60992	116.1
522.73737	19.1
522.83282	25.0
522.98401	29.1
523.16577	20.5
531.979	63.1
636.11115	9.0
687.72882	38.4
721.77167	37.1
790.42981	35.3
909.58765	23.9
957.08807	118.3
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009ISN
PEPMASS=521.419907
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 86.1094; sirius atomic difference: 6C, 14H; buddy atomic difference: 6C, 14H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009ISN
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009ISN
SCANS=3106
ADDUCT=[M+H]+
EXACTMASS=520.4126066162111
FORMULA=N/A
SPLASH=splash10-00dj-5978370000-b436e8688c90b9424418
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
55.0547	432.0
55.07881	14.1
67.05482	66.8
69.06972	840.7
69.09991	11.0
71.04823	211.9
71.08397	62.5
71.59362	17.2
81.06829	63.0
83.18779	11.8
83.40559	84.0
84.85812	40.0
89.18372	21.3
90.97273	110.0
91.05244	52.8
93.07016	268.5
93.11449	15.1
93.20207	29.6
95.0861	931.5
97.09946	303.4
97.22259	21.6
99.08086	141.2
104.10697	456.5
104.40027	21.3
104.41448	6.0
109.06253	13.2
109.10014	207.3
109.53333	8.7
110.15915	25.4
111.11479	254.4
115.07814	74.1
119.08428	142.6
121.04855	87.5
121.10207	218.0
123.07683	48.9
123.11894	98.1
125.09507	235.1
126.86663	82.2
129.0867	113.8
131.08862	7.0
137.06	160.0
137.09608	202.0
139.11	195.1
147.1156	89.1
149.1297	91.4
151.11058	123.3
160.1199	113.1
160.15932	5.0
161.13147	85.9
163.14565	145.7
163.33037	15.2
164.11403	95.7
165.12579	129.6
165.16209	14.0
167.10306	169.0
167.13766	101.1
173.12817	251.5
177.15799	64.1
179.41498	26.7
182.98262	27.2
184.07256	724.3
184.19229	17.1
184.71469	39.8
185.13596	77.4
185.47406	31.8
185.71524	74.3
187.14568	72.7
189.1631	1098.1
190.16441	132.3
193.15843	108.8
195.13911	64.1
199.14319	49.4
203.13947	61.4
203.17712	12.6
205.15733	177.3
207.13742	18.0
207.17259	1758.5
207.2476	22.0
207.40784	34.1
207.73352	17.1
207.8087	14.4
208.1808	137.4
209.18242	53.4
211.20653	174.8
213.15372	35.6
221.1506	43.3
221.19199	77.0
225.17882	163.4
225.22031	69.8
233.22295	82.4
233.28996	6.0
235.23979	58.7
243.17087	128.1
245.21478	71.9
258.85809	95.9
263.20355	45.1
265.26709	43.3
275.16544	169.6
275.21378	15.0
277.17853	183.9
277.21439	118.3
279.22946	868.5
280.2345	267.4
282.04471	83.0
283.04031	41.0
285.21652	54.1
293.2403	68.3
295.19028	7.1
295.22131	119.9
298.23987	57.6
301.2811	54.3
302.2897	68.0
309.25171	29.0
311.27054	131.8
312.07721	28.9
312.27655	70.0
315.26202	62.3
317.24783	73.5
317.26678	62.1
319.22067	109.2
319.30121	117.6
320.30115	26.4
329.28088	539.2
331.22397	100.3
333.43457	23.1
335.12198	68.9
338.27319	32.1
339.28305	111.0
343.25699	21.2
345.27765	149.2
345.63626	13.9
345.91934	32.3
347.29153	2008.3
347.74567	56.0
348.29416	395.3
348.35736	14.8
348.75546	26.8
349.13837	41.7
350.90463	62.5
354.1506	37.3
355.26776	34.4
356.59491	120.2
357.27692	82.9
359.03534	30.0
359.26651	85.0
363.29044	23.3
368.98566	103.9
369.27472	28.1
370.2731	97.9
371.2962	26.8
373.26935	50.0
375.28659	138.1
379.28012	19.3
383.19019	17.0
385.17584	115.9
385.24835	5.0
385.27579	79.0
389.30106	102.9
391.27835	62.0
391.3187	109.9
392.36014	141.5
393.30283	103.0
399.11859	25.4
405.30093	102.3
407.7316	50.8
409.32248	94.0
412.82291	62.0
417.85074	28.9
422.77014	51.0
429.28455	96.0
439.33136	42.2
439.38873	129.9
441.89847	17.5
445.16489	20.2
448.1409	128.0
449.34576	68.1
453.25626	141.4
453.34595	11.3
453.866	53.5
457.36951	37.1
459.06781	16.2
459.37961	153.1
467.38416	280.8
467.44138	17.0
468.39117	16.2
470.27271	62.5
471.77768	20.7
473.28561	69.4
475.37573	110.6
476.24216	54.8
476.37152	109.2
485.27026	39.1
485.36761	86.9
485.3978	85.2
486.66235	11.1
489.33813	24.1
495.21448	18.7
503.32617	35.3
503.36951	141.0
503.40466	160.6
503.48999	35.4
504.25824	17.6
504.34476	143.2
504.38086	150.2
504.46735	8.4
504.93051	13.2
521.13184	91.2
521.18097	139.2
521.2403	53.3
521.29785	197.2
521.33429	308.9
521.41876	2866.0
521.51984	23.7
521.6463	17.8
521.95813	40.4
522.14337	48.5
522.29614	197.6
522.35657	786.6
522.42163	350.5
522.68188	33.1
523.00714	32.5
523.34979	23.8
524.89117	32.0
696.89136	52.8
736.21057	11.4
745.70636	70.9
806.70355	12.2
1125.37439	25.9
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009ISO
PEPMASS=521.42046
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 86.11; sirius atomic difference: 6C, 14H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009ISO
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009ISO
SCANS=3107
ADDUCT=[M+H]+
EXACTMASS=520.4131604204961
FORMULA=N/A
SPLASH=splash10-0udi-5976540000-d49105fcff3fee24af0a
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
41.03901	332.2
43.01795	318.2
43.05411	1221.2
44.05637	89.8
46.06519	236.8
46.09655	7.0
55.01873	550.5
55.0542	2604.1
55.1482	10.1
55.16112	26.6
57.0339	627.4
57.06993	4269.9
57.26907	19.8
57.34145	40.1
57.37767	7.3
57.44476	25.8
59.04757	152.9
60.73445	54.1
62.64236	13.9
65.06732	61.7
65.34763	51.4
67.05423	4426.1
67.15633	15.2
67.7871	51.5
69.0331	230.2
69.07002	4379.9
69.20072	34.0
69.35708	40.5
69.49031	36.6
69.55528	21.0
70.07222	150.9
71.04894	3185.2
71.08605	3606.2
71.14657	6.2
71.44919	39.0
71.48454	25.2
72.05253	350.6
72.81656	17.0
73.04645	117.1
73.16417	20.1
73.91269	15.1
74.26589	15.3
74.93287	7.3
77.03725	17.4
79.0527	720.0
80.71455	21.4
81.06998	7438.3
81.5383	24.5
82.07303	35.2
82.09953	24.4
83.04874	837.5
83.08554	7805.1
83.13711	20.8
83.19897	120.9
83.34123	51.8
83.36725	17.2
83.64467	58.9
83.65913	73.5
83.74283	79.4
84.08893	127.1
85.02587	40.0
85.06456	672.2
85.10076	1777.5
85.15086	9.0
85.27229	47.4
85.38159	46.5
85.39825	18.1
86.10198	229.9
87.04387	1011.7
87.10223	101.8
87.16678	13.5
89.39034	27.2
91.053	575.3
91.15787	25.4
92.05984	8.3
93.06989	1377.8
93.21453	20.1
93.4229	38.0
94.07008	86.7
95.04842	86.3
95.0852	8950.9
95.39144	32.4
95.44106	39.8
95.49642	67.2
96.08692	28.6
97.06341	833.4
97.10072	8925.3
97.17356	13.5
97.33399	35.2
97.37078	72.4
97.63911	24.4
97.67519	11.2
97.73357	12.1
98.1028	400.6
99.04401	12100.7
99.08015	1113.7
99.1189	14.3
99.15537	18.4
99.26942	43.7
99.39979	51.3
99.40807	46.1
99.59005	23.3
99.65092	13.2
100.04761	49.4
101.05915	1726.5
101.08594	166.1
101.2367	27.0
101.34167	43.2
103.05544	55.2
104.10649	955.4
104.14736	28.0
104.8131	52.4
105.06986	2340.0
105.10469	143.1
105.32199	58.5
106.86394	14.4
107.04663	318.5
107.08602	1526.6
107.16493	49.7
108.08796	137.6
109.06467	243.5
109.10081	5449.0
109.39158	13.6
109.44794	23.0
110.10436	333.0
110.16217	31.5
111.04408	4331.2
111.07893	1471.4
111.11642	2764.9
111.21778	6.2
111.23421	24.0
111.28556	11.0
111.31789	23.1
111.38104	23.9
111.54986	14.2
112.11836	111.7
112.1418	11.2
112.3483	28.3
113.05823	434.6
113.09553	808.5
113.13047	73.2
115.03892	1220.9
115.07498	1607.4
115.1229	28.0
116.04213	97.0
116.10576	12.1
117.05486	1414.0
117.21023	10.0
117.26402	12.0
117.36509	45.4
118.05543	53.6
118.07359	105.6
119.08646	2064.9
119.36967	16.1
119.45766	26.7
119.55973	10.3
120.6617	89.3
121.06557	558.0
121.10043	3521.7
121.18889	13.0
121.3076	43.1
121.33057	17.2
121.43173	39.8
121.49168	13.6
121.69839	69.3
121.76711	51.7
121.97112	32.1
122.06707	172.2
122.10418	126.0
122.35548	31.0
123.08071	1057.1
123.11664	3847.7
123.1762	12.0
123.20686	30.4
123.25111	37.9
123.27078	7.8
123.29974	15.0
123.45039	28.4
123.46971	26.1
123.49676	65.1
123.5209	7.6
123.54385	15.2
123.56066	45.3
125.06019	592.9
125.09515	1403.2
125.1319	1310.4
125.77218	48.1
126.0611	88.4
126.13514	179.6
127.07446	813.1
127.11121	445.1
127.75564	27.9
128.07727	65.3
129.05394	1833.8
129.09175	584.8
129.52301	24.9
130.05679	156.0
130.08252	44.3
131.04417	50.1
131.08488	1395.7
131.20177	21.3
131.5826	115.3
131.61897	6.0
132.01428	15.2
132.08925	36.2
133.06464	215.4
133.10063	2632.3
133.24312	34.7
133.29039	27.3
133.32539	23.0
133.40742	31.0
133.65256	16.0
134.06366	85.6
134.07854	28.6
134.10251	149.5
134.19998	50.7
134.59364	10.6
135.08002	1271.3
135.1167	2506.4
135.17252	28.2
135.77907	23.3
136.11652	133.1
137.05759	207.7
137.09503	1485.3
137.13184	2938.8
137.3932	31.9
137.88686	23.8
138.13702	209.3
138.48755	67.4
139.07695	284.1
139.11137	865.6
139.1476	110.0
140.1131	43.1
141.09056	350.2
141.12749	1185.6
141.18546	8.1
141.22134	35.1
141.32179	26.0
141.40033	45.4
142.08546	135.0
142.13078	206.8
142.16504	20.5
143.08452	617.6
143.10605	417.3
145.10158	1517.1
145.4442	26.9
145.48274	18.0
146.10466	190.9
147.07985	546.4
147.11674	1885.6
147.32068	47.2
147.42065	19.9
147.63742	34.0
147.67123	22.5
148.08566	19.1
149.09497	2255.9
149.13268	1722.5
149.18053	14.1
149.32394	22.3
149.46007	18.8
149.74515	44.2
150.09807	123.0
150.13684	46.2
150.54178	15.0
151.07373	219.3
151.11143	1004.6
151.14748	1424.2
151.19743	15.1
151.30222	26.0
151.34268	6.0
152.00465	42.5
152.11606	16.0
152.15257	262.4
152.20683	15.7
153.09033	1055.0
153.1274	811.8
153.16376	131.2
153.28065	24.9
154.13283	24.5
155.08508	248.4
155.10555	1127.0
156.10497	27.1
156.5354	49.4
157.08241	89.2
157.0986	544.3
157.12074	357.2
157.15752	61.4
157.64705	24.1
159.07799	106.0
159.11633	1333.8
159.57828	26.4
160.12061	205.8
160.17157	6.0
160.96953	13.4
161.09769	629.8
161.13252	2568.8
161.57791	46.6
162.13719	27.2
163.07449	176.1
163.11137	1392.4
163.14671	1252.0
163.23642	9.2
163.32602	95.9
164.01193	54.3
164.07722	15.0
164.11194	262.9
164.15129	189.5
165.09076	226.4
165.12617	1247.3
165.16273	1989.4
165.22411	42.5
165.40735	21.0
165.51881	49.1
165.53749	64.0
165.82803	42.1
165.95345	10.0
166.1284	101.1
166.16589	143.5
167.10675	1305.8
167.14488	453.9
167.17879	25.0
167.40811	7.0
167.68269	62.0
168.03593	39.8
168.11539	40.3
169.09894	566.2
169.12349	757.6
170.10564	85.4
171.07837	56.6
171.11639	768.8
171.13403	400.6
171.34105	16.2
171.47075	23.4
171.51401	8.1
171.57323	33.6
171.89235	32.3
172.11758	68.1
173.09538	696.3
173.132	1130.1
174.09251	27.9
174.13356	56.0
175.11012	1000.7
175.14809	2521.1
175.28729	36.0
175.66757	36.3
175.85297	33.0
175.9417	33.6
176.11775	129.2
176.15289	136.3
177.12604	1106.4
177.164	2042.3
177.45793	17.1
177.5563	35.6
177.95859	10.1
178.16736	13.1
179.10475	511.6
179.14259	1613.0
179.17867	982.8
179.24164	28.3
179.46716	16.6
179.73987	11.4
179.85637	9.1
180.17833	31.2
181.09514	156.0
181.12303	1546.0
181.15784	538.1
181.51112	37.4
181.8627	30.2
182.12595	138.0
183.11537	706.2
183.1319	300.6
183.17348	18.0
183.66328	8.1
184.07254	3231.5
184.14287	154.4
184.50786	15.1
184.9821	23.0
185.07623	654.4
185.09225	274.9
185.13257	970.8
185.18013	49.7
185.37331	38.5
186.13414	306.7
187.10986	239.9
187.14734	1653.3
187.19669	31.2
187.33438	25.0
187.54533	18.8
187.60056	15.0
187.69206	6.4
187.87216	31.2
188.10919	89.7
188.1521	80.6
189.12735	225.8
189.16377	1698.5
189.45662	78.8
189.47414	33.7
190.16579	198.6
191.10646	584.8
191.14255	1238.5
191.17946	919.5
191.23317	21.5
191.50739	24.1
191.80588	30.0
192.17871	106.8
193.12312	406.5
193.15762	1556.1
193.19595	526.5
193.23442	24.1
193.50983	11.4
193.65033	17.8
194.18285	45.4
195.13622	1775.4
195.17072	301.9
195.21036	182.9
195.28436	22.3
195.37914	10.0
195.42126	27.8
195.60765	27.2
197.13225	303.6
197.1492	220.0
197.16595	222.3
198.0295	131.9
199.09117	123.9
199.1087	56.4
199.14644	753.5
199.51558	46.6
199.62857	11.4
200.11118	17.1
200.14825	97.2
201.12686	430.7
201.16428	1481.3
201.37164	11.0
202.45955	44.6
202.85481	16.0
203.10489	236.9
203.13847	529.9
203.17767	989.6
203.2243	54.1
203.40533	24.0
204.0403	34.2
204.14569	151.6
205.12502	421.3
205.15883	1444.7
205.19292	729.4
205.3264	31.7
205.41913	26.5
206.15787	130.8
206.18771	10.1
207.03662	133.0
207.11313	160.0
207.14102	131.0
207.17334	958.6
207.20862	299.3
207.29192	21.0
207.65257	13.1
208.1785	426.2
208.20895	128.3
209.12434	122.8
209.15387	2140.9
209.18886	210.7
209.46082	17.4
209.5672	18.2
211.16591	343.6
211.20428	69.9
212.15004	107.4
213.12305	331.5
213.16248	626.5
213.22691	13.2
213.40952	25.6
214.01256	65.3
215.10556	190.0
215.14008	793.1
215.17711	856.4
217.123	364.5
217.15781	1317.9
217.19603	1070.8
217.39066	25.0
217.59579	6.1
218.12584	37.6
218.198	144.4
219.13319	618.1
219.17294	606.9
219.20937	835.2
219.34357	47.0
220.20552	111.0
221.15356	1752.4
221.18959	433.7
221.22	187.1
221.38252	21.1
221.44473	36.4
221.5119	15.0
221.54843	27.6
221.69437	37.8
221.94688	54.0
221.97144	40.4
222.15799	80.3
222.8661	41.3
223.13287	542.8
223.16859	4011.3
223.57278	44.9
223.61302	46.1
223.69624	10.1
223.73265	29.3
224.05783	122.6
224.5137	54.8
225.12323	292.0
225.16699	309.0
225.46298	28.0
226.18347	85.5
227.1382	79.8
227.17603	401.6
227.32043	34.8
228.18201	7.3
229.10567	32.3
229.12764	17.0
229.15802	518.1
229.19542	1017.7
229.34352	35.1
229.50978	65.1
229.59657	23.0
229.75452	47.1
230.12827	25.4
230.19572	261.1
231.11153	87.0
231.13789	363.0
231.17267	1067.0
231.20848	870.7
231.30153	6.0
231.32275	49.0
231.39145	9.1
232.13353	101.3
232.17502	59.1
232.20963	51.5
233.08257	246.2
233.15216	438.3
233.18945	453.2
233.22403	583.0
233.28349	17.5
233.79651	83.2
234.18495	21.8
234.22742	84.9
235.16919	1940.3
235.20496	562.3
235.2399	1080.2
235.29825	21.0
235.34917	69.1
235.37379	15.6
235.69609	29.2
236.04408	116.6
236.14986	161.4
236.17296	366.2
236.2462	29.9
237.15172	579.7
237.1848	756.2
237.22386	205.5
237.34334	13.0
237.43175	42.4
237.57376	26.6
238.09074	80.7
238.16475	23.3
238.38771	31.5
238.41605	20.0
239.1443	297.6
239.17699	610.8
240.10612	89.8
240.16295	134.5
240.18199	106.1
240.20604	109.4
240.62364	70.6
241.16208	153.6
241.19208	581.7
241.25267	8.4
241.87578	40.7
241.95518	36.6
242.0808	8.2
242.20038	178.2
243.13831	532.4
243.17287	512.1
243.21019	773.9
243.52275	22.7
244.17516	20.2
244.2137	91.3
245.15475	523.1
245.18886	1651.5
245.22684	1593.9
245.48634	23.9
245.66431	25.6
246.00908	24.0
246.03088	50.0
246.155	150.1
246.19002	208.1
246.22723	178.1
246.75116	13.1
247.16736	465.1
247.20285	204.9
247.24077	1067.3
247.29254	28.0
247.34177	8.0
247.60454	39.1
247.6864	32.0
247.89993	38.0
248.16879	72.7
249.00169	11.1
249.11664	102.3
249.18315	1428.9
249.21817	584.9
249.25491	1420.1
249.30975	37.1
249.4783	55.3
249.51457	33.9
249.5947	16.0
249.77893	41.7
250.17813	68.8
250.21591	18.2
250.25568	97.6
250.95355	14.0
251.19957	1482.3
251.22925	338.0
251.26497	178.2
251.30423	53.2
252.16148	22.0
252.19832	89.3
252.55371	11.3
253.15765	242.3
253.19386	646.3
253.26117	52.1
253.83749	28.0
254.38708	76.4
255.1768	296.0
255.20935	331.4
255.90947	25.8
256.11807	27.7
256.1825	159.5
257.15411	940.6
257.18893	365.1
257.22742	167.3
257.46835	18.0
257.63019	10.0
258.0986	77.5
258.14957	24.1
259.17093	1094.4
259.20483	1570.7
259.2388	796.0
259.29623	13.1
259.62112	27.2
259.96954	21.2
260.20844	110.0
260.24185	179.4
261.14441	186.2
261.18372	597.2
261.21756	473.5
261.25708	625.1
261.32626	42.3
261.59778	55.2
262.18036	75.6
262.22534	74.9
263.16934	296.0
263.19849	1616.1
263.2352	1924.8
263.27164	1373.9
263.38956	13.8
263.47922	14.1
263.60907	35.1
263.66553	56.2
263.76718	38.4
263.99313	12.1
264.06094	30.1
264.20175	217.7
264.23895	333.9
264.27188	234.3
265.13712	221.5
265.18649	177.3
265.21539	2433.5
265.25711	205.4
265.34338	10.3
265.78732	22.1
265.87256	23.0
266.15594	21.1
266.2225	60.7
267.10599	30.5
267.17709	54.2
267.2139	206.1
268.17621	43.4
268.21979	223.2
269.18851	350.8
269.22623	245.9
269.6051	24.0
270.19247	47.2
270.23349	54.1
271.17068	616.8
271.2012	422.7
272.10245	13.2
272.1767	83.3
272.20938	234.4
272.28146	9.8
272.63464	57.0
273.18173	613.0
273.21893	592.1
273.25537	399.3
273.33514	30.4
274.22488	104.4
274.25058	165.0
275.16681	190.1
275.20206	720.6
275.23526	413.4
275.27417	354.9
275.34546	11.1
276.19882	67.1
276.2402	94.1
277.07849	57.0
277.11993	71.0
277.21567	2887.6
277.28705	211.5
277.40845	105.4
277.60623	11.1
277.79169	20.0
277.96463	10.1
278.21701	187.6
278.26715	10.0
278.38321	14.1
278.47046	22.4
279.16129	159.3
279.23145	6054.7
279.38208	26.0
279.70132	8.4
279.72864	18.5
279.75934	26.1
279.93661	10.5
280.03928	44.1
280.23627	437.3
281.22464	304.0
282.04449	112.3
282.23633	64.8
283.16245	91.9
283.20163	366.1
283.24179	714.8
284.09879	67.3
285.18524	510.2
285.21777	227.2
285.25513	277.0
285.51151	6.2
286.96552	41.0
287.19913	623.0
287.23349	425.4
287.26807	153.0
288.20566	135.1
289.18082	131.2
289.21252	655.9
289.2507	279.1
289.28738	56.7
291.23273	1495.1
291.30164	61.5
291.33823	14.4
291.43011	36.3
291.4545	36.4
292.05927	6.2
292.22986	63.8
292.38159	43.9
293.17554	226.0
293.2467	3456.1
293.36197	45.1
293.41699	9.4
293.48267	32.4
293.52737	16.1
293.62039	18.0
293.68527	20.2
293.87006	7.0
294.17413	14.1
294.24838	294.5
294.31732	12.1
294.34717	11.0
295.12869	28.9
295.20862	265.6
295.23395	197.8
297.21765	237.6
297.25723	377.1
297.33127	8.3
298.25504	134.4
299.20084	292.9
299.23431	263.1
299.27078	205.4
299.69312	23.0
300.72314	23.2
301.21655	476.4
301.24707	146.8
301.28909	196.4
301.59851	10.1
301.78577	14.2
302.25137	87.0
302.49368	20.1
302.58508	61.4
303.19531	313.2
303.23236	277.9
303.26477	242.8
303.30643	37.4
303.50949	22.5
305.20624	166.7
305.24866	1528.1
305.31198	32.0
305.39249	7.6
305.84735	37.8
306.25571	89.5
307.13287	267.5
307.19275	257.8
307.2363	245.2
307.2634	3053.5
307.67111	11.2
308.15012	39.3
308.19095	92.3
308.26758	292.3
308.30316	33.0
308.35144	12.3
308.76828	88.7
309.14706	73.1
309.21921	480.2
309.25983	241.8
309.48849	37.0
310.25742	32.4
311.27701	380.2
311.3511	8.0
312.27777	106.5
313.21942	187.4
313.28998	176.7
313.34845	35.2
314.2171	52.1
314.94034	12.7
315.2139	68.2
315.26657	842.1
315.29935	482.0
315.34137	30.4
315.45044	48.1
316.06296	44.0
316.27695	84.2
316.30313	79.7
317.20859	83.9
317.24493	456.4
317.28128	310.8
317.31769	139.4
317.57388	8.3
318.89777	18.6
319.14975	30.5
319.19296	164.0
319.2637	1064.4
319.29453	217.3
321.17401	50.4
321.22028	19.0
321.27652	944.7
322.05161	26.2
322.15161	109.4
322.20685	54.0
322.29297	93.1
323.23996	348.6
324.23889	47.1
325.2485	928.0
325.28842	304.7
325.84399	8.1
326.2641	58.2
327.17694	72.2
327.22665	886.0
327.26651	707.5
327.30411	257.5
328.2605	109.4
329.14209	63.2
329.24655	215.8
329.28223	1767.6
329.31461	673.4
329.84854	6.1
330.27817	83.0
331.22098	87.3
331.26318	338.7
331.29568	299.4
331.84378	30.0
331.93408	9.3
332.25912	118.1
332.37335	53.0
333.27789	1197.5
333.31531	220.5
333.83234	39.3
333.97931	51.0
334.20813	20.1
334.24628	25.3
334.2829	153.7
335.2117	58.2
335.23245	212.3
335.28986	434.9
336.11176	28.9
336.18127	34.5
336.29794	81.7
337.14722	28.3
337.17941	118.0
337.25189	573.9
337.28604	386.1
338.25208	64.2
338.27051	73.2
338.29575	80.1
338.95264	32.3
339.26929	251.4
339.30127	468.3
339.83212	17.5
340.27072	54.8
340.30707	32.1
341.24472	1332.2
341.28116	918.5
342.15793	53.5
342.25006	93.5
342.27725	142.1
343.26321	5183.1
343.2959	2171.6
343.37405	29.2
343.40738	28.3
343.45129	11.1
343.50931	11.1
343.72275	18.0
343.79294	14.2
344.03192	47.8
344.05093	42.6
344.11542	9.0
344.16763	16.9
344.26776	747.9
344.3735	22.1
344.98041	21.2
345.27985	1982.4
345.35782	163.5
345.62015	33.0
345.87231	29.1
346.02756	16.0
346.20358	25.8
346.27631	357.8
347.29535	1549.4
347.36295	25.5
347.95886	52.4
348.27008	83.0
348.29828	510.8
348.35498	182.9
348.52145	41.3
348.56909	51.8
349.13971	45.0
349.23831	374.8
349.30615	1207.9
349.61139	21.4
349.66	53.7
349.77039	23.0
350.23453	105.1
350.29248	182.6
350.55106	34.0
350.6514	22.1
350.67517	7.2
350.96136	13.0
351.08514	45.2
351.26846	295.4
351.30664	114.0
351.36993	26.9
352.20755	85.5
352.24854	142.4
352.29895	103.7
353.28772	109.4
353.3233	470.0
353.5983	37.2
353.79449	26.2
355.26349	3192.9
355.29977	1016.6
355.57162	24.8
355.60974	41.6
355.67496	22.2
355.72031	35.3
355.7825	29.9
355.81842	13.0
355.84521	51.9
355.98465	63.3
356.26837	324.3
356.33047	21.7
356.86761	45.3
357.14435	143.4
357.27737	2123.0
357.31369	587.2
357.45648	49.6
357.50443	50.8
357.54056	23.3
357.68396	32.7
357.7366	37.0
357.9606	23.5
358.18536	12.9
358.27701	121.3
358.32037	111.8
358.34894	51.0
358.81989	33.4
359.25891	270.6
359.29312	576.3
359.33163	196.3
360.28729	83.6
361.21335	132.8
361.27344	2079.9
361.30554	1539.3
361.38953	9.1
361.75345	20.2
361.9585	6.1
362.01816	52.7
362.27744	146.0
362.31259	70.8
362.8125	19.1
363.21719	58.7
363.25336	264.3
363.28571	143.4
363.32611	583.2
363.54675	23.8
364.19827	107.0
364.24957	7.1
364.32709	115.2
364.65851	28.7
365.28125	444.2
365.31461	152.5
365.4968	21.1
365.543	49.2
367.25931	39.5
367.30054	243.6
367.3782	34.1
368.01089	23.3
368.36987	65.9
369.27792	2032.6
369.31235	1110.6
369.55353	33.0
369.80225	17.8
370.28012	349.4
371.2923	742.0
371.3284	352.6
372.11154	22.1
372.29953	11.1
372.33978	10.0
372.60825	12.1
373.01498	23.0
373.23279	90.1
373.27545	879.9
373.30502	1266.6
373.34845	195.2
373.7569	22.4
373.79553	30.0
373.91165	43.7
374.31696	204.8
374.42288	31.0
374.74396	45.7
374.90271	8.7
375.01614	75.9
375.10956	24.1
375.19724	68.0
375.28656	733.1
375.32443	2034.1
375.62161	12.0
375.71597	33.8
375.79514	29.3
375.95734	33.8
376.01941	27.8
376.12726	17.2
376.29831	154.2
376.32709	172.3
376.65393	43.6
377.26691	987.3
377.34125	500.0
377.64627	47.0
377.73416	28.8
378.26825	12.0
379.28342	4587.6
379.35211	163.3
379.52051	45.1
379.58145	12.0
379.62921	19.8
379.74829	15.8
379.94748	15.2
380.28403	304.6
380.55054	32.9
380.66635	31.9
380.82919	25.2
381.31326	61.3
382.28287	41.7
383.29358	1406.5
383.32529	404.2
383.87598	22.0
383.97095	14.0
384.06506	42.2
384.3006	172.7
384.69424	22.1
385.13708	18.0
385.30917	777.8
385.34116	385.6
385.62927	8.4
386.31549	202.0
386.34573	125.1
387.28665	471.1
387.32391	1434.4
387.35541	642.9
387.43491	12.1
387.52258	16.2
387.76886	12.3
387.87863	44.3
388.0639	82.6
388.3302	195.7
388.59787	12.1
389.30002	296.1
389.34094	1844.1
389.41431	45.0
389.513	42.5
389.77136	54.7
389.86325	59.7
390.19702	16.1
390.23856	53.9
390.34052	118.0
391.28406	2697.4
391.3569	5150.4
391.44141	31.1
391.47403	43.7
391.56473	28.6
391.59982	72.5
391.63184	22.3
391.66843	13.0
391.7002	30.9
391.78543	27.0
391.81985	7.1
391.86115	13.1
391.92468	14.0
392.00446	21.3
392.1416	31.7
392.20886	10.1
392.28494	244.0
392.36166	140.2
392.52231	29.5
392.63943	20.0
392.74969	17.0
393.13574	46.0
393.2998	1487.2
393.35925	140.5
393.94345	11.1
394.30182	166.1
394.7854	34.0
395.33286	132.4
396.14871	135.9
397.17355	76.6
397.30878	247.6
397.34628	262.2
397.40848	12.0
397.69678	46.6
397.74582	49.1
397.80341	18.0
398.31021	33.0
398.345	85.0
398.38702	11.0
399.31921	158.9
400.31729	41.9
401.2305	47.1
401.30273	569.0
401.34015	1379.4
401.58237	17.2
402.34268	256.3
403.07925	31.6
403.31384	419.0
403.3587	842.0
404.14569	14.6
404.32574	130.4
404.35742	113.0
404.58887	27.6
405.29819	1436.7
405.37216	20300.5
405.50269	49.0
405.5524	15.4
405.61694	46.0
405.67865	35.3
405.72525	16.5
405.78864	73.2
405.81985	36.9
405.84109	31.1
405.96866	55.0
406.00665	100.6
406.11261	35.4
406.13742	9.1
406.30185	337.8
406.37543	2478.5
406.50052	61.9
406.59827	28.1
406.67676	20.5
406.97696	23.9
407.25766	47.9
407.31415	1095.4
407.37122	176.3
407.5242	20.2
407.79282	23.8
408.31177	28.1
408.43451	17.6
409.29529	196.5
409.88287	10.9
411.32202	69.1
415.32269	120.4
416.26865	45.1
417.04276	67.7
417.33582	141.1
417.37097	226.7
418.96939	26.1
419.3168	1264.7
419.38718	170.3
420.32343	146.9
420.36548	67.2
421.33368	387.2
421.38031	354.1
422.32874	77.0
423.2478	156.1
423.30084	162.3
423.36121	41.3
424.31827	82.0
424.89713	85.3
425.323	76.7
425.37497	267.5
426.3696	27.6
426.7424	29.7
427.46811	20.5
427.73047	57.5
430.41196	94.2
431.36374	560.5
432.02316	28.8
432.36417	95.0
433.33337	238.8
433.8381	81.0
434.27957	64.7
434.33939	84.7
435.28302	24.0
435.33734	114.2
436.3284	50.7
437.34351	42.2
437.37662	130.9
437.44052	6.0
438.2897	27.5
439.35815	420.2
439.39145	601.1
440.06326	35.0
440.16498	18.0
440.39206	221.1
440.4751	9.0
441.37274	215.8
443.38635	1495.5
443.45911	22.2
443.76187	22.0
443.91379	37.6
443.96762	42.0
444.39117	483.9
444.56073	42.3
445.2662	193.2
445.31421	13.6
447.34561	355.5
448.36926	58.1
449.17728	23.6
449.21744	33.0
449.37674	2295.5
449.47955	27.1
449.64914	61.0
449.96072	22.7
450.38028	304.1
450.44727	35.3
450.47543	25.1
451.62476	38.9
452.91895	15.8
453.35214	67.5
457.4024	3197.4
457.4845	35.0
457.53687	13.2
457.92374	22.0
457.95871	17.8
458.13214	25.1
458.24457	71.2
458.40353	292.3
459.18365	62.6
459.7984	179.5
460.41547	87.4
461.3934	100.1
461.75528	18.1
462.06406	37.1
462.28189	161.3
463.28619	181.3
465.22122	46.8
466.38376	18.1
467.30417	90.8
467.38773	18083.8
467.55707	14.1
467.67096	22.1
467.72198	32.0
467.77377	47.3
467.81604	113.0
467.86713	29.4
467.94983	23.0
467.98422	151.9
468.01715	104.1
468.08032	82.5
468.15683	57.0
468.23575	20.5
468.30725	11.2
468.39301	1252.6
468.46594	20.0
468.53101	27.9
468.63464	25.1
468.69574	132.3
468.74808	7.2
468.85495	14.6
468.91492	54.2
468.97366	30.2
469.13034	15.3
469.28983	19.0
469.38895	41.5
469.50833	9.0
469.87341	77.1
471.38232	37.8
471.41678	20.3
473.40753	18.8
475.2644	80.0
475.41388	174.5
475.86206	74.9
478.2648	69.4
478.31982	110.2
479.07883	68.4
480.25497	43.4
480.30737	43.0
485.18976	16.0
485.28345	91.8
485.39944	11447.8
485.61093	33.8
485.72995	49.2
485.80276	36.0
485.89474	25.0
485.97726	21.4
486.25732	24.3
486.39917	1511.7
486.60751	16.2
486.64621	45.3
486.69302	16.9
486.73831	44.0
486.77866	50.7
488.1936	52.0
489.31464	122.6
489.37109	71.7
490.3183	38.8
499.9151	23.0
500.41415	27.8
500.57471	27.5
500.60751	43.2
500.84824	16.4
502.93146	155.0
502.96292	81.1
503.02124	123.1
503.19653	48.9
503.25269	141.2
503.32568	128.9
503.40921	55225.5
503.83893	108.3
503.89865	86.7
503.93256	200.5
504.06219	110.3
504.12875	79.7
504.19565	70.6
504.24689	53.0
504.28229	169.9
504.41092	7075.5
504.56445	66.5
504.59903	8.0
504.63025	25.0
504.66931	63.1
504.71445	22.2
504.74478	43.1
504.80386	16.1
504.88013	53.1
504.94531	117.5
505.04315	77.1
505.07172	59.9
505.10767	34.2
505.1535	32.5
505.20853	89.7
505.37442	61.0
505.44849	17.6
505.4791	42.8
505.59158	8.2
505.85669	55.8
505.94351	9.0
506.89111	44.9
514.92896	53.3
517.29376	45.1
521.16846	26.1
521.28809	151.2
521.34546	742.0
521.41736	5862.8
521.55737	26.3
521.68488	35.4
521.81195	13.0
521.87677	36.2
521.93127	37.0
522.09796	22.1
522.22528	71.7
522.2912	131.0
522.35632	726.2
522.42438	645.2
522.48633	103.6
523.27496	19.8
523.67285	90.8
525.091	63.5
525.16162	38.8
525.18555	24.2
538.51544	147.0
538.57483	8.1
553.50623	18.1
553.5683	43.6
578.37317	23.0
581.41595	106.1
596.7063	37.2
601.31903	94.1
615.48315	65.8
625.75659	50.3
628.82117	16.5
643.24017	68.9
649.25909	65.1
661.841	23.5
662.4574	46.1
679.5733	27.5
695.84229	26.6
724.2334	7.0
765.40186	40.7
779.23816	49.0
780.34332	9.8
781.4444	11.1
788.51965	22.4
801.29462	24.4
802.01904	16.7
815.9585	44.3
836.97284	58.9
837.66669	7.1
842.56287	86.5
1012.44421	11.1
1102.88757	217.2
1102.99268	23.3
1144.55139	53.6
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009ISP
PEPMASS=521.420005
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 86.1095; sirius atomic difference: 6C, 14H; buddy atomic difference: 6C, 14H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009ISP
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009ISP
SCANS=3108
ADDUCT=[M+H]+
EXACTMASS=520.412704961772
FORMULA=N/A
SPLASH=splash10-00fr-2912090000-592067bb1002245435d9
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=N/A
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
73.02653	26.0
89.05652	26.0
111.11812	26.0
174.1295	53.0
175.13371	53.0
184.07156	26.0
207.17375	26.0
329.28293	26.0
347.29013	26.0
503.4097	53.0
521.336	26.0
521.41986	79.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009ISQ
PEPMASS=521.420046
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 86.1095; sirius atomic difference: 4C, 16H; buddy atomic difference: 6C, 14H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009ISQ
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009ISQ
SCANS=3109
ADDUCT=[M+H]+
EXACTMASS=520.412746287971
FORMULA=N/A
SPLASH=splash10-0pps-0604090000-18e263527a6e8e6c1940
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=N/A
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
109.1006	53.0
111.11784	26.0
139.11165	53.0
184.07613	26.0
281.05182	26.0
329.28098	26.0
347.28836	53.0
359.29095	26.0
475.37411	26.0
503.39398	26.0
503.41617	53.0
521.32349	26.0
521.35577	26.0
521.3783	26.0
521.42346	79.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009ISR
PEPMASS=521.42
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 86.1095; sirius atomic difference: 6C, 14H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009ISR
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009ISR
SCANS=3110
ADDUCT=[M+H]+
EXACTMASS=520.4127
FORMULA=N/A
SPLASH=splash10-03xr-8981000000-3c996df9f3b5e6f46a89
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
50.35753	1695.8
55.01834	132129.2
55.05473	109871.9
56.04997	24993.6
56.05807	1921.3
57.03398	31208.4
57.07036	107651.0
57.20407	1485.8
58.0738	2713.2
59.0495	8724.9
59.06075	4707.5
60.04482	22750.0
65.03918	2834.9
67.05456	175664.2
68.05795	8441.5
69.03378	12461.4
69.0702	592564.6
70.06554	8420.3
70.07348	13129.7
71.04943	36900.3
71.08583	70165.2
73.06514	3253.3
74.0967	4411.5
79.04981	3197.3
79.05441	87472.0
80.05779	1915.7
81.03343	1972.4
81.07005	292324.9
82.0653	87093.1
82.0727	16696.6
83.04928	35265.9
83.0686	2699.7
83.08567	132329.0
84.08907	2436.0
85.02885	2027.9
85.0649	32463.9
85.10127	37989.4
86.09657	2342.7
87.0442	12130.4
89.05955	7757.2
91.05418	43209.8
93.06992	178377.1
94.0734	8196.6
95.04927	16158.8
95.08556	298813.8
96.08085	15256.8
96.08924	15360.5
97.06487	59144.0
97.10123	130944.4
98.06785	2630.0
98.10415	2551.6
98.98412	12025.3
99.04421	14785.1
99.0805	33790.8
101.05982	16826.3
104.10683	4123.2
105.06989	60662.5
106.07294	3109.0
107.04892	2832.2
107.08553	136336.1
108.08878	9603.4
109.06467	17653.0
109.10122	171983.5
110.09737	3098.9
110.10468	8808.3
111.04403	4100.9
111.08041	36229.3
111.11679	80261.0
112.12022	2560.9
113.05925	4345.7
113.09602	14646.5
115.0387	4575.7
115.07543	6988.6
117.06974	14289.8
119.08556	97225.3
119.09411	3082.6
120.08861	3832.1
121.06459	11616.9
121.10115	225214.1
122.10428	12471.0
123.08026	30102.3
123.11681	100397.7
123.12438	1848.6
124.11951	3023.4
125.05984	4596.7
125.09613	39189.6
125.13219	16302.8
127.07543	15600.6
127.11203	14754.5
129.05464	6683.5
129.06956	9768.5
129.09076	4038.3
131.08548	44791.1
133.08586	6526.4
133.10118	108442.5
134.10451	4538.7
135.08063	21974.1
135.11682	122840.1
136.12047	9591.2
136.99982	17457.3
137.05959	9390.1
137.09615	54620.9
137.13232	40740.2
138.09929	2858.2
138.13605	2962.9
139.07561	4456.5
139.11169	329810.7
140.11511	8037.6
141.09093	4604.8
141.12749	12874.8
143.07071	2327.1
143.08557	12444.7
143.10643	4687.1
145.08572	25136.8
145.1011	39834.9
147.0804	9758.7
147.11673	74134.9
148.12012	4441.6
149.0961	30217.4
149.13249	61382.0
150.13585	4367.3
151.07573	2959.3
151.11172	32366.6
151.14832	19059.6
153.09091	13346.8
153.12759	8958.0
155.01039	54090.2
155.10661	14602.9
157.10101	15979.5
158.23096	2239.0
159.08083	2915.3
159.11693	29065.2
160.12027	3873.3
161.09639	19786.2
161.13251	42025.1
162.1356	7930.6
163.07474	3570.3
163.11172	24640.5
163.14827	31867.0
164.15138	2745.7
165.09113	19816.9
165.12755	22387.6
165.16377	20525.4
167.06981	3124.5
167.10693	22385.3
167.14342	4912.1
171.11658	19873.3
171.78677	2251.8
173.09621	3230.1
173.13223	29257.8
175.1115	12320.9
175.14812	29514.3
176.15207	2755.9
177.09132	2326.0
177.12697	15108.1
177.16383	19543.7
179.10689	4643.2
179.14317	12811.1
179.17909	2855.3
181.10043	1992.5
181.12184	17216.9
183.10165	3032.6
183.11694	2188.4
183.13736	4505.4
184.07365	11534.2
185.13246	20301.8
186.13806	2289.9
187.11179	2434.8
187.13367	2878.8
187.14813	22415.8
188.15121	2507.9
189.09108	12607.8
189.11171	6705.2
189.12741	8637.1
189.16376	86243.5
190.16806	8121.7
191.10706	4230.4
191.14336	12830.2
191.17935	32106.5
192.18286	2733.3
193.02631	9840.3
193.12241	10386.0
193.15843	7662.6
193.1956	2329.6
195.13792	13228.9
197.13333	8660.6
197.15512	2659.8
198.22292	2071.8
199.14819	14076.2
201.127	3616.7
201.16391	13150.5
203.12682	3281.2
203.1438	7704.3
203.17947	15806.4
205.12137	2920.0
205.15826	17430.6
205.19524	12938.0
207.10106	3470.9
207.13776	2382.3
207.17418	52055.8
209.11732	13205.6
209.15392	8510.5
209.18997	3875.1
211.03621	12273.1
211.14758	2905.1
211.20601	2571.9
213.16389	12935.3
215.1432	2526.1
215.17957	13603.8
217.159	9175.4
217.19534	29091.1
219.13893	2658.0
219.17522	6754.2
219.21094	19287.8
221.1539	12334.2
221.18953	11319.0
223.13034	3198.5
223.16939	7101.7
225.05281	4199.5
227.17896	10711.6
229.15945	4794.9
229.1949	12353.1
231.17429	4878.2
231.21078	31478.0
233.19022	8432.5
233.2267	10344.4
235.1701	20222.8
235.20583	58770.6
236.23589	2223.8
237.18471	3623.8
241.19403	9752.6
243.17522	2575.8
243.21004	11968.6
245.19038	3102.3
245.22609	11269.2
247.16939	2739.7
247.24133	3490.7
249.18457	25455.3
249.22049	17171.4
251.20099	7053.1
251.23718	10621.9
252.26837	136123.7
253.27176	35678.9
255.2115	2664.5
256.26291	25015.5
257.18997	3708.5
257.2659	4708.4
259.16949	3540.4
259.2049	9851.8
259.24091	2126.5
261.18527	3680.2
261.22125	17062.8
263.20029	12804.1
263.23755	10358.3
264.26831	1305458.4
265.27167	393598.2
266.27502	2616.6
275.20261	2189.0
277.21643	21513.4
279.23157	104345.7
280.23517	8324.7
280.26334	3024.9
281.07791	39934.8
282.27872	136463.9
283.24655	2939.4
283.28159	40123.9
289.1311	4214.6
295.22452	2744.1
301.28848	7407.3
305.24878	3343.5
311.27258	8243.4
320.23428	1957.2
327.26743	7240.6
329.28375	38952.2
330.28662	2649.7
331.26459	2059.3
345.27853	19136.4
346.01013	2165.2
347.29462	241287.1
348.29767	14217.6
355.26208	7940.4
363.28867	2301.5
365.3056	27697.4
369.27771	7429.5
371.29431	4386.3
372.29959	2286.3
373.27267	7703.5
375.6499	2126.4
387.32632	2736.8
407.32614	3892.7
410.32327	2190.4
425.34116	9103.0
426.34177	3986.2
443.34714	17155.0
444.35553	12240.4
447.34576	47910.5
448.35068	12242.0
457.40128	2415.9
467.38947	25759.9
484.3829	2619.7
485.40118	22741.0
491.50009	3607.7
492.0022	2268.8
502.39566	3892.5
502.49899	7816.0
503.35553	2132.9
503.40866	36080.7
503.49823	7528.2
520.34668	2954.8
520.50818	30416.5
521.34637	28902.7
521.41882	88616.5
521.51025	22015.6
522.3454	4293.3
522.42114	9931.1
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009ISS
PEPMASS=521.42
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 86.1095; sirius atomic difference: 6C, 14H; buddy atomic difference: 6C, 14H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009ISS
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009ISS
SCANS=3111
ADDUCT=[M+H]+
EXACTMASS=520.4127
FORMULA=N/A
SPLASH=splash10-0541-6912010000-733ca738f05de1ae0a6c
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
72.11337	1646.0
79.05444	1853.9
81.07007	4448.4
83.04904	2428.5
83.08557	4470.9
89.05943	2166.2
93.06981	3058.9
95.08546	4948.6
97.1014	2477.0
98.98463	1917.7
107.08535	2408.3
109.10127	3868.8
111.11657	1976.7
119.08569	1736.3
133.08667	1840.3
133.10158	2870.1
136.99973	2755.1
139.11165	10022.6
145.08545	2150.2
147.11613	1976.1
155.0105	6233.4
193.02724	2106.8
279.23236	2305.8
281.07892	5395.7
329.28369	2081.3
347.29395	6542.3
386.2179	2060.2
521.41711	5196.9
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IST
PEPMASS=521.420061
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 86.1096; sirius atomic difference: 6C, 14H; buddy atomic difference: 6C, 14H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IST
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IST
SCANS=3112
ADDUCT=[M+H]+
EXACTMASS=520.4127611600001
FORMULA=N/A
SPLASH=splash10-0002-2927120000-e90517993082f6d321db
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
81.06787	112.0
86.06149	88.0
93.06835	110.0
95.08854	79.0
97.10054	77.0
105.07063	79.0
109.1012	144.0
111.11681	86.0
121.10279	142.0
123.0807	132.0
131.0854	108.0
133.10295	129.0
137.09718	90.0
141.08937	91.0
147.11557	174.0
149.13095	150.0
151.14922	87.0
159.1167	87.0
163.14552	76.0
189.16217	235.0
199.14705	139.0
207.17339	244.0
249.18625	106.0
249.22331	87.0
273.18576	104.0
288.21506	76.0
319.30402	101.0
329.2818	208.0
347.29352	456.0
348.30096	184.0
355.21362	95.0
355.26108	80.0
371.29022	130.0
372.29849	115.0
373.22656	185.0
469.32971	104.0
485.36755	82.0
487.34222	95.0
501.39331	98.0
519.36603	107.0
521.23877	78.0
521.3562	77.0
523.36273	98.0
523.60974	91.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009ISU
PEPMASS=521.420049
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 86.1095; sirius atomic difference: 6C, 14H; buddy atomic difference: 6C, 14H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009ISU
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009ISU
SCANS=3113
ADDUCT=[M+H]+
EXACTMASS=520.41274873
FORMULA=N/A
SPLASH=splash10-0fmi-1967560000-0dbc3740ec739146f4e6
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
82.28562	31.0
83.05021	85.0
83.08392	71.0
84.0868	37.0
85.10124	30.0
87.04546	26.0
93.0667	26.0
95.08529	88.0
97.064	26.0
97.10173	167.0
98.10321	32.0
99.0776	18.0
101.05937	260.0
102.06571	38.0
107.08763	18.0
109.10016	78.0
111.04565	85.0
111.11972	107.0
112.11868	17.0
113.0912	36.0
115.03693	83.0
117.06832	34.0
121.09927	63.0
123.11523	36.0
125.12943	47.0
127.07429	26.0
128.15138	24.0
129.05441	531.0
129.09044	36.0
130.05644	38.0
133.06329	29.0
133.10173	60.0
135.08023	47.0
135.11552	109.0
135.474	25.0
137.09377	65.0
137.13126	86.0
139.11063	32.0
140.1488	41.0
141.12946	22.0
145.10307	44.0
146.98865	26.0
147.11771	97.0
149.06429	49.0
149.09367	43.0
149.13187	153.0
151.11658	26.0
151.14658	98.0
153.12491	56.0
153.16843	36.0
154.16748	36.0
155.11237	25.0
158.12396	28.0
160.11948	38.0
163.15025	65.0
165.12741	59.0
167.09897	49.0
167.14638	51.0
167.1761	32.0
169.12573	85.0
171.1373	91.0
173.12828	36.0
174.01587	26.0
177.15886	54.0
183.14047	32.0
185.01546	24.0
185.09352	52.0
185.13148	34.0
185.15245	26.0
188.14581	20.0
189.12642	58.0
189.16606	58.0
191.18185	98.0
193.10199	21.0
193.15744	134.0
195.17175	46.0
197.01167	37.0
197.15369	67.0
199.15001	38.0
199.16666	31.0
202.16344	46.0
203.18106	20.0
204.14391	75.0
205.16046	79.0
207.17644	29.0
209.15338	66.0
209.59525	18.0
213.18335	37.0
215.18034	24.0
217.03546	31.0
217.16054	98.0
218.19685	25.0
221.05986	34.0
221.15044	48.0
223.17067	327.0
224.17165	56.0
225.13849	30.0
229.18983	26.0
231.16141	36.0
235.23982	32.0
237.17816	47.0
239.1667	30.0
242.21417	32.0
243.21529	33.0
245.1911	33.0
245.22708	160.0
246.24477	28.0
247.17062	28.0
248.18398	33.0
249.22473	49.0
249.26088	62.0
253.14627	18.0
257.09836	18.0
261.26587	22.0
263.23911	265.0
264.11957	32.0
264.28159	20.0
265.21024	31.0
265.24966	44.0
273.18185	33.0
275.26947	32.0
277.21613	29.0
277.27219	24.0
279.19897	21.0
279.23587	49.0
281.04977	68.0
281.20892	40.0
281.24783	146.0
285.19891	36.0
287.19897	29.0
287.26987	27.0
289.10513	40.0
289.25018	66.0
291.23215	26.0
291.26825	20.0
293.2475	44.0
295.25839	24.0
301.24466	23.0
303.22681	25.0
304.26938	34.0
307.15109	20.0
308.27399	45.0
309.13	30.0
309.21017	28.0
309.26602	19.0
313.23047	18.0
319.26575	57.0
320.27188	35.0
321.27859	88.0
325.25323	56.0
327.26224	20.0
329.27844	33.0
329.31155	39.0
331.29993	29.0
333.27103	25.0
335.14114	32.0
336.82474	26.0
337.1395	35.0
341.28107	68.0
343.26425	121.0
343.29971	28.0
344.26016	23.0
345.27722	42.0
346.24033	21.0
347.29535	24.0
348.28934	16.0
349.17258	32.0
353.16605	23.0
353.28	30.0
354.25375	34.0
357.32458	40.0
357.35431	58.0
357.76181	16.0
358.26553	22.0
359.28543	27.0
359.5	18.0
361.27194	105.0
362.28076	94.0
363.21051	49.0
363.32318	19.0
365.20135	17.0
367.33936	28.0
369.27917	21.0
371.25494	17.0
373.22638	21.0
375.29465	40.0
375.36496	266.0
376.3739	86.0
376.71429	20.0
378.35623	25.0
378.96014	33.0
379.01059	16.0
379.16562	19.0
379.2912	283.0
380.2933	58.0
381.22537	26.0
381.29074	37.0
383.15543	25.0
383.30582	37.0
385.31046	29.0
387.28766	26.0
389.34308	33.0
390.23761	22.0
390.3465	19.0
391.29868	56.0
391.35718	383.0
392.35345	76.0
393.2984	62.0
393.36533	167.0
394.37033	25.0
403.14517	26.0
403.2973	24.0
403.36032	45.0
405.302	69.0
405.33929	65.0
405.37473	243.0
406.37897	61.0
407.3042	31.0
407.3277	35.0
407.37756	37.0
408.74402	22.0
409.20862	26.0
419.39789	25.0
421.31198	28.0
421.34183	21.0
422.31964	23.0
423.2507	27.0
430.38016	24.0
434.11218	29.0
437.71436	31.0
439.396	22.0
443.41299	22.0
449.37631	28.0
449.40005	32.0
450.38629	27.0
457.29208	20.0
457.35397	19.0
457.40448	161.0
458.40247	34.0
459.13174	19.0
459.31821	71.0
459.4256	40.0
460.4205	59.0
466.37952	36.0
467.12802	37.0
467.33109	25.0
467.39124	186.0
468.38788	76.0
469.29788	25.0
473.32089	20.0
474.30859	31.0
475.41458	16.0
476.40945	22.0
482.26782	18.0
483.38416	34.0
485.40106	206.0
486.24771	25.0
486.3656	19.0
486.40366	110.0
487.35547	21.0
487.40344	48.0
489.82224	24.0
491.3367	24.0
501.39551	225.0
502.40955	39.0
503.33182	64.0
503.37402	86.0
503.41061	440.0
504.40781	131.0
505.35672	26.0
505.42047	19.0
518.31689	32.0
518.42645	76.0
519.30176	16.0
519.39368	109.0
520.40918	99.0
520.7785	24.0
521.31213	47.0
521.37042	56.0
521.42224	917.0
522.35699	63.0
522.42627	185.0
522.58929	49.0
523.20947	23.0
523.27753	16.0
523.31293	25.0
523.35547	34.0
523.43127	55.0
523.89099	20.0
525.30554	33.0
525.36951	20.0
539.31915	41.0
541.28973	27.0
730.92328	26.0
756.30811	24.0
803.56757	21.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009ISV
PEPMASS=521.42006
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 86.1096; sirius atomic difference: 4C, 16H; buddy atomic difference: 6C, 14H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009ISV
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009ISV
SCANS=3114
ADDUCT=[M+H]+
EXACTMASS=520.41275997
FORMULA=N/A
SPLASH=splash10-00fr-0144970000-2be67a989fa66f08f568
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
94.17754	19.0
133.10002	38.0
146.04691	39.0
156.01884	27.0
160.11905	35.0
183.07057	17.0
192.00435	23.0
201.13121	34.0
203.17976	39.0
209.08055	33.0
211.02853	22.0
215.09386	33.0
219.21751	21.0
233.11967	32.0
239.1646	24.0
244.13745	35.0
265.18118	20.0
270.3157	19.0
279.22968	52.0
287.12781	19.0
317.06891	20.0
329.28122	56.0
347.29843	64.0
348.30368	16.0
353.16528	35.0
359.28857	24.0
373.2724	22.0
373.32013	39.0
376.29968	18.0
389.85287	22.0
393.26154	40.0
399.14862	24.0
405.28918	17.0
413.1893	39.0
413.80325	28.0
415.20734	31.0
417.28696	21.0
439.87094	19.0
441.34225	24.0
447.33862	33.0
458.4202	20.0
461.32233	37.0
467.35776	24.0
468.36752	27.0
469.33075	37.0
475.36792	38.0
477.38861	64.0
481.32169	51.0
483.31003	32.0
483.40555	29.0
485.362	43.0
485.42288	53.0
485.63272	19.0
487.33652	41.0
487.38235	24.0
489.71188	26.0
491.28207	32.0
499.32492	27.0
500.50702	17.0
501.39407	29.0
502.33463	34.0
503.84796	26.0
504.34872	75.0
504.45081	26.0
519.37268	84.0
519.4126	48.0
519.78406	41.0
520.36328	23.0
521.40924	56.0
522.41132	59.0
522.5199	23.0
522.59747	23.0
523.2998	65.0
541.33392	27.0
810.49243	21.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009ISW
PEPMASS=521.420041
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 86.1095; buddy atomic difference: 6C, 14H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009ISW
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009ISW
SCANS=3115
ADDUCT=[M+H]+
EXACTMASS=520.41274092
FORMULA=N/A
SPLASH=splash10-0uk9-0244490000-2c5feae48b8055b8ffd8
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009ISX
PEPMASS=521.420046
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 86.1095; sirius atomic difference: 4C, 16H; buddy atomic difference: 6C, 14H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009ISX
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009ISX
SCANS=3116
ADDUCT=[M+H]+
EXACTMASS=520.41274564
FORMULA=N/A
SPLASH=splash10-00di-0233390000-bb0aad4f466d6e4a6caf
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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523.41626	62.0
523.60901	85.0
525.27863	40.0
526.41144	40.0
789.06177	21.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009ISY
PEPMASS=521.420089
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 86.1096; sirius atomic difference: 6C, 14H; buddy atomic difference: 6C, 14H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009ISY
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009ISY
SCANS=3117
ADDUCT=[M+H]+
EXACTMASS=520.4127889700001
FORMULA=N/A
SPLASH=splash10-0uk9-1566590000-810c10bb34cb6a24c466
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009ISZ
PEPMASS=521.420045
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 86.1095; sirius atomic difference: 6C, 14H; buddy atomic difference: 6C, 14H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009ISZ
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009ISZ
SCANS=3118
ADDUCT=[M+H]+
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SPLASH=splash10-00dj-0505190000-b0c9e50dc975d8ad7237
MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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522.59595	291.0
523.2536	83.0
523.61188	171.0
525.35083	88.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IT0
PEPMASS=521.420424
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=36.6667
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 86.1099; sirius atomic difference: 6C, 14H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IT0
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IT0
SCANS=3119
ADDUCT=[M+H]+
EXACTMASS=520.413123700783
FORMULA=N/A
SPLASH=splash10-00dj-7925050000-e3c2475e12cbd9792edf
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
55.00953	1518.1
55.0551	3841.3
57.07074	2356.6
57.93544	2593.8
60.63311	1665.3
61.69439	1884.8
66.43471	1882.4
67.0549	4983.3
69.07069	19821.0
79.05495	2855.9
80.61055	1663.8
81.07056	9905.1
83.08612	5337.2
83.48085	1667.1
86.48142	1759.0
91.05472	6890.7
92.58196	7799.0
93.07027	5984.9
95.08615	10283.0
97.0659	2033.0
97.10159	4650.1
105.07005	4151.7
107.08582	6904.8
109.1016	7747.6
111.08071	3768.5
111.11695	5465.6
117.07034	2172.5
119.08578	7398.0
121.10132	7482.4
123.08069	1964.2
123.11731	5277.1
131.08543	2135.8
133.10124	10761.7
135.11671	3093.8
137.09586	3729.0
139.11174	6941.3
141.1283	1762.4
147.11714	6335.4
147.21434	1883.7
149.13242	2440.3
151.11201	4301.0
161.1322	4535.3
165.16457	2364.3
169.74423	1917.6
189.16393	23239.1
207.17491	23585.2
217.19386	2038.5
221.19084	2939.1
279.23062	11648.9
329.28424	8995.9
345.27991	4047.9
347.25107	2467.8
347.29434	51887.4
348.29749	6617.7
363.289	2376.9
373.27197	2096.7
449.28699	3078.5
467.38809	3994.8
485.26489	2509.2
485.39764	4243.8
503.40735	6452.6
521.34613	2268.3
521.42029	53594.3
522.42511	10062.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IT1
PEPMASS=521.420184
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=50.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 86.1097; sirius atomic difference: 6C, 14H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IT1
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IT1
SCANS=3120
ADDUCT=[M+H]+
EXACTMASS=520.41288424
FORMULA=N/A
SPLASH=splash10-00di-3943280000-777c9f9063884f099bb8
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
79.05156	59.0
81.06976	559.0
82.07186	36.0
83.0484	37.0
83.08661	141.0
85.10107	94.0
85.12751	17.0
87.01777	16.0
87.04543	58.0
89.05957	347.0
93.07189	78.0
95.08453	203.0
96.08918	31.0
97.06287	33.0
97.10096	219.0
99.04491	34.0
99.07951	94.0
100.24089	33.0
100.72912	23.0
102.06837	49.0
105.04553	28.0
105.07187	147.0
105.56071	42.0
107.08386	103.0
108.07661	26.0
109.1005	203.0
110.10268	24.0
111.07636	77.0
111.11459	118.0
112.26299	38.0
113.09609	29.0
113.13369	23.0
115.03864	51.0
115.06915	31.0
116.07851	40.0
117.07146	26.0
117.08914	34.0
119.08556	202.0
121.06783	44.0
121.10188	165.0
123.07978	59.0
123.11701	136.0
124.08418	82.0
124.12044	27.0
125.09794	22.0
127.14599	46.0
127.20152	20.0
128.38036	20.0
128.39375	28.0
130.08943	27.0
132.88025	37.0
133.08694	259.0
133.28874	40.0
134.08727	23.0
134.10408	37.0
135.08159	22.0
135.11526	26.0
136.12241	31.0
137.09534	94.0
139.11238	606.0
139.64142	26.0
140.10822	31.0
144.34465	37.0
145.10114	53.0
146.09439	38.0
146.5929	89.0
147.08051	11.0
147.11603	104.0
149.13338	162.0
150.13577	64.0
151.07907	35.0
151.14395	41.0
152.04173	42.0
153.0907	28.0
153.12491	40.0
153.16849	33.0
155.21681	19.0
157.09789	35.0
158.1044	33.0
158.13129	47.0
159.07872	43.0
159.11479	44.0
161.1339	51.0
162.1375	34.0
163.15007	94.0
164.0296	35.0
165.12735	132.0
165.16408	152.0
166.12503	36.0
167.10483	85.0
167.14191	47.0
169.13319	47.0
171.08603	39.0
171.11285	21.0
171.13036	22.0
172.1203	11.0
176.11333	26.0
177.11188	203.0
177.16783	55.0
179.18294	34.0
181.12398	38.0
182.0807	34.0
183.11949	32.0
189.08919	26.0
189.16989	135.0
190.15736	35.0
191.17731	20.0
193.15495	19.0
195.14091	70.0
195.17001	34.0
197.13347	27.0
199.14246	68.0
200.15237	17.0
200.44478	32.0
201.16251	32.0
203.17989	63.0
205.09985	31.0
205.16281	32.0
207.17638	82.0
209.15717	27.0
211.1179	37.0
212.14923	37.0
215.13936	60.0
215.16255	30.0
219.12523	24.0
219.20993	54.0
221.04637	36.0
221.14444	15.0
221.1908	58.0
223.06316	26.0
225.29755	56.0
231.17369	33.0
231.21713	27.0
234.09476	38.0
235.20541	107.0
236.20888	59.0
239.17311	27.0
239.19276	30.0
241.19948	26.0
241.2502	35.0
242.24922	22.0
243.16664	36.0
243.21068	72.0
245.21321	21.0
249.17731	41.0
249.20352	57.0
251.19879	55.0
252.19649	62.0
253.10843	37.0
257.2272	22.0
259.16559	38.0
261.13135	29.0
261.2204	31.0
261.25641	168.0
261.57349	17.0
262.2182	29.0
262.25815	35.0
263.19913	16.0
263.22937	40.0
264.28104	39.0
265.16577	30.0
265.22235	30.0
267.23697	40.0
270.16388	28.0
274.11728	18.0
275.27151	23.0
276.27545	20.0
278.21884	23.0
279.22977	171.0
280.23962	62.0
282.19736	34.0
282.24936	43.0
283.17551	46.0
283.22061	24.0
283.26407	155.0
285.2861	48.0
286.19672	20.0
288.11734	24.0
291.22339	12.0
293.28195	51.0
294.76581	36.0
295.22699	25.0
301.21567	17.0
301.27881	39.0
303.71155	35.0
308.26593	26.0
311.19684	24.0
311.27151	21.0
311.69461	46.0
313.71466	23.0
319.30872	29.0
321.27542	50.0
322.31064	24.0
327.26782	88.0
328.2681	35.0
329.28424	99.0
330.24957	27.0
331.69485	47.0
339.16281	29.0
339.28439	44.0
343.26254	60.0
343.29666	23.0
345.28113	93.0
347.29312	420.0
348.29352	44.0
348.3277	36.0
349.18329	28.0
356.27344	24.0
357.26352	20.0
359.18314	31.0
360.1683	24.0
361.27573	19.0
361.319	30.0
361.33771	38.0
363.31931	64.0
364.29507	22.0
365.27139	94.0
365.30905	91.0
369.28784	29.0
372.79285	22.0
373.26434	31.0
380.31296	34.0
383.22244	22.0
383.78381	22.0
383.81708	24.0
387.32455	36.0
391.24942	32.0
391.2934	18.0
392.29599	50.0
393.28207	25.0
395.25754	39.0
397.08249	12.0
401.29614	23.0
401.33423	23.0
402.32153	45.0
403.28122	114.0
404.28635	17.0
404.93118	17.0
405.32196	50.0
407.33276	30.0
415.3158	58.0
417.34995	33.0
421.31778	32.0
423.36108	11.0
430.24014	36.0
432.45218	37.0
433.29025	32.0
437.28452	25.0
441.28235	16.0
441.31863	25.0
442.17084	22.0
444.29993	35.0
450.61099	32.0
457.40656	24.0
461.26685	14.0
461.31531	20.0
463.29849	169.0
464.31113	34.0
465.37241	53.0
467.38834	68.0
468.3461	11.0
475.40747	20.0
477.298	17.0
480.33032	17.0
485.25482	13.0
485.39984	50.0
485.51614	11.0
486.40567	14.0
487.23715	19.0
487.31696	20.0
487.38193	21.0
487.41229	32.0
500.37177	35.0
501.39999	89.0
502.13257	16.0
502.39178	32.0
502.89664	24.0
503.3291	25.0
503.4111	97.0
504.40909	54.0
514.09058	36.0
518.53223	24.0
518.82318	27.0
519.28912	30.0
519.32178	70.0
519.37018	50.0
519.40314	145.0
520.12268	16.0
520.16333	26.0
520.28583	32.0
520.36133	20.0
520.40674	39.0
521.08826	14.0
521.34314	309.0
521.42188	1311.0
521.49103	41.0
521.5517	20.0
521.83551	16.0
522.16583	11.0
522.30444	18.0
522.35931	53.0
522.42401	537.0
523.24982	88.0
523.32458	1761.0
523.43518	81.0
524.32751	268.0
524.38397	74.0
524.43805	16.0
525.15918	17.0
525.32568	108.0
525.84644	42.0
526.39038	35.0
561.3725	26.0
569.39551	28.0
580.46564	36.0
601.82129	39.0
604.336	71.0
615.34875	16.0
739.44446	17.0
759.39429	23.0
769.18744	18.0
772.44427	17.0
775.54028	31.0
789.42743	26.0
817.00562	21.0
834.48004	20.0
837.59442	26.0
852.56927	28.0
895.54974	18.0
1010.5401	24.0
1013.70044	17.0
1027.65491	27.0
1101.7467	24.0
1319.76794	16.0
1453.97852	18.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IT2
PEPMASS=521.42017
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 86.1097; buddy atomic difference: 6C, 14H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IT2
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IT2
SCANS=3121
ADDUCT=[M+H]+
EXACTMASS=520.4128700900001
FORMULA=N/A
SPLASH=splash10-05fr-0368890000-044ec5f0b0406f6e0dca
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
132.98448	25.0
139.11397	40.0
157.09949	39.0
162.01326	22.0
189.15749	22.0
198.06267	26.0
207.17636	61.0
209.18578	34.0
217.14453	28.0
225.02122	33.0
247.24619	34.0
249.18881	21.0
266.21832	29.0
270.7677	21.0
272.24158	35.0
277.97675	20.0
279.53421	37.0
295.22791	20.0
302.12781	25.0
303.18536	33.0
304.86224	17.0
307.24829	23.0
311.22101	18.0
329.28049	22.0
335.15991	34.0
336.86325	18.0
343.22992	38.0
344.19809	21.0
347.29626	22.0
348.28952	33.0
349.29797	19.0
349.9198	22.0
357.07361	18.0
375.33582	24.0
383.82266	27.0
389.77322	31.0
395.28525	32.0
404.2782	27.0
409.2435	38.0
430.76315	22.0
449.25232	20.0
455.34967	30.0
457.39935	27.0
458.41623	28.0
461.76599	28.0
474.16315	21.0
477.39926	20.0
478.19949	24.0
481.26389	29.0
482.2504	32.0
483.29367	31.0
485.37753	29.0
486.3092	36.0
489.37418	22.0
501.40381	21.0
501.5433	18.0
519.26123	17.0
519.40814	24.0
520.29822	18.0
521.3587	31.0
521.41919	65.0
522.41577	73.0
522.59222	18.0
523.42072	43.0
523.50031	43.0
524.17743	30.0
524.39679	23.0
525.31146	20.0
525.42468	50.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IT3
PEPMASS=521.420194
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 86.1097; sirius atomic difference: 6C, 14H; buddy atomic difference: 6C, 14H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IT3
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IT3
SCANS=3122
ADDUCT=[M+H]+
EXACTMASS=520.41289378
FORMULA=N/A
SPLASH=splash10-00di-0245490000-d3579d3c8f3048c0d201
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
107.96511	36.0
121.09723	37.0
133.10049	34.0
141.06955	37.0
155.10628	18.0
177.0858	24.0
181.12056	40.0
195.07011	24.0
201.09128	22.0
205.16039	34.0
207.15761	19.0
220.0672	38.0
231.13393	25.0
239.15834	23.0
241.94804	21.0
261.21616	21.0
265.20636	21.0
277.2067	22.0
281.23538	25.0
281.61618	23.0
283.80902	33.0
286.86868	23.0
291.24536	26.0
291.98145	36.0
292.99338	26.0
301.11493	32.0
315.22672	33.0
318.78525	39.0
327.2627	28.0
328.12527	32.0
329.18161	21.0
329.28986	39.0
330.289	35.0
343.2424	34.0
347.28912	62.0
353.17331	35.0
357.23346	18.0
359.30521	31.0
370.93109	33.0
381.15469	34.0
419.32864	35.0
431.20984	26.0
437.35339	26.0
440.32657	18.0
451.12744	38.0
456.84912	23.0
457.36179	41.0
469.28876	23.0
473.36188	41.0
475.38425	18.0
475.7551	24.0
477.13986	27.0
485.32306	17.0
491.41324	34.0
503.34201	25.0
503.41159	54.0
519.29578	22.0
520.3114	40.0
521.27264	40.0
521.37048	25.0
521.41479	212.0
522.36542	22.0
522.42328	240.0
522.59509	22.0
523.40961	51.0
524.27917	29.0
525.2417	48.0
525.44366	28.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IT4
PEPMASS=521.420157
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 86.1097; sirius atomic difference: 10H, 2B, 4N; buddy atomic difference: 6C, 14H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IT4
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IT4
SCANS=3123
ADDUCT=[M+H]+
EXACTMASS=520.41285686
FORMULA=N/A
SPLASH=splash10-00di-0246590000-edfbb0263e16f7a960ba
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
93.07067	43.0
111.10829	19.0
173.99544	24.0
187.11525	31.0
189.15945	30.0
190.04695	19.0
198.86095	29.0
208.17055	18.0
210.99431	32.0
233.13005	33.0
233.22806	17.0
235.27625	29.0
253.19769	24.0
262.98947	25.0
263.23911	37.0
271.133	38.0
279.23544	34.0
285.10327	52.0
311.25272	27.0
321.24475	18.0
329.28955	25.0
343.2326	50.0
345.24484	17.0
345.27664	19.0
347.2998	22.0
348.28387	26.0
349.29791	28.0
353.14871	47.0
356.18259	25.0
363.28815	57.0
369.27805	29.0
381.18866	32.0
381.29736	21.0
392.28839	35.0
405.26743	33.0
421.33899	52.0
459.18503	33.0
459.41827	20.0
460.99915	38.0
461.48727	20.0
466.98877	33.0
473.23322	30.0
475.38983	23.0
476.27084	17.0
476.63055	19.0
477.29053	33.0
495.63098	19.0
497.4624	39.0
500.3877	21.0
501.39865	27.0
503.4017	18.0
505.51001	24.0
506.27899	30.0
519.31787	27.0
519.37695	27.0
519.41223	35.0
521.20844	25.0
521.27466	93.0
521.34814	24.0
521.42639	78.0
522.35657	36.0
522.4259	77.0
522.5791	16.0
522.62708	29.0
523.24799	18.0
524.30243	17.0
525.23639	17.0
533.08807	22.0
539.31702	22.0
675.05786	48.0
776.36438	25.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IT5
PEPMASS=521.420169
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 86.1097; buddy atomic difference: 6C, 14H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IT5
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IT5
SCANS=3124
ADDUCT=[M+H]+
EXACTMASS=520.41286863
FORMULA=N/A
SPLASH=splash10-00di-1234590000-bb7e25caf3d59af39119
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
80.12706	44.0
85.06387	37.0
95.08477	31.0
127.07861	27.0
130.59563	38.0
133.09395	28.0
137.09404	36.0
145.09253	18.0
152.94995	23.0
183.11653	27.0
190.12656	26.0
199.14471	25.0
200.94766	23.0
205.18884	32.0
209.14868	27.0
213.00023	40.0
215.03394	36.0
231.14018	30.0
251.19226	34.0
254.13252	16.0
271.19925	18.0
279.23596	27.0
281.19412	34.0
281.22974	23.0
305.62283	32.0
307.77878	19.0
311.26953	19.0
317.17114	26.0
327.23618	42.0
329.28445	51.0
333.25211	19.0
347.28732	76.0
353.16266	27.0
353.28317	17.0
375.27811	25.0
381.96786	25.0
388.31979	18.0
391.13242	26.0
405.30679	22.0
407.32458	89.0
424.35156	21.0
429.32782	26.0
439.18228	19.0
445.33456	31.0
461.26608	36.0
461.3447	30.0
467.33865	27.0
467.36819	34.0
475.3085	26.0
475.37549	19.0
485.35828	24.0
485.3956	20.0
486.311	24.0
487.31308	28.0
487.33997	34.0
487.37305	18.0
488.37854	24.0
503.40723	59.0
507.42273	29.0
508.42316	22.0
518.34607	34.0
519.36884	169.0
519.43872	28.0
520.3017	58.0
520.37598	35.0
521.35547	63.0
521.41461	165.0
522.42847	132.0
522.59302	22.0
523.20844	34.0
523.25	25.0
523.31439	25.0
525.32068	22.0
526.41882	17.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IT6
PEPMASS=521.420165
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 86.1097; sirius atomic difference: 6C, 14H; buddy atomic difference: 6C, 14H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IT6
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IT6
SCANS=3125
ADDUCT=[M+H]+
EXACTMASS=520.41286502
FORMULA=N/A
SPLASH=splash10-00di-0234290000-ce7be045c10da11f58b5
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
81.06825	73.0
91.05257	25.0
95.08514	35.0
109.09573	37.0
115.04058	28.0
121.10118	33.0
129.09102	29.0
141.09116	51.0
141.12228	46.0
145.10182	25.0
147.11642	44.0
151.11874	42.0
163.11406	31.0
165.12538	33.0
165.1628	52.0
169.12709	36.0
185.14014	47.0
189.13242	36.0
189.16371	110.0
192.13493	46.0
193.13329	33.0
198.59065	36.0
199.142	26.0
207.17636	114.0
209.1465	36.0
217.15919	99.0
220.39369	33.0
221.19223	23.0
223.16452	34.0
226.14047	28.0
233.16037	53.0
243.17169	27.0
243.23515	23.0
250.1947	35.0
250.23253	59.0
265.1655	36.0
267.19614	44.0
277.21536	21.0
279.2348	66.0
279.26672	32.0
285.2569	27.0
286.26248	21.0
295.14575	34.0
297.22241	23.0
298.34106	34.0
299.23514	34.0
301.25192	31.0
309.21277	23.0
315.31256	20.0
326.24844	24.0
327.08008	30.0
329.26315	25.0
329.28357	22.0
333.58279	17.0
341.27243	64.0
343.26004	24.0
345.29062	36.0
345.31915	39.0
347.29935	277.0
348.29807	39.0
351.18219	39.0
355.20657	30.0
355.2597	69.0
361.3046	28.0
363.28983	22.0
373.26697	32.0
373.31445	24.0
377.32492	33.0
381.28741	23.0
382.94238	23.0
385.29596	38.0
386.92868	32.0
387.28595	23.0
387.75177	20.0
387.85275	25.0
390.35983	39.0
393.87567	46.0
405.30017	17.0
407.17203	17.0
429.17221	29.0
434.96262	30.0
436.8606	24.0
445.33337	26.0
455.89645	17.0
456.35648	28.0
457.27386	26.0
457.35883	34.0
459.38162	25.0
461.27707	27.0
461.32346	16.0
464.33771	36.0
465.3728	17.0
467.3837	32.0
474.17789	29.0
475.37457	25.0
477.32025	35.0
478.96637	44.0
485.32358	27.0
485.35867	38.0
485.40616	81.0
486.36874	25.0
486.41263	26.0
487.30075	31.0
500.70139	18.0
501.39377	47.0
503.30225	33.0
503.41217	96.0
514.5719	23.0
518.31647	29.0
518.37634	26.0
519.28308	40.0
519.35364	81.0
519.40027	23.0
519.60754	17.0
519.78833	40.0
521.28619	26.0
521.34088	92.0
521.42023	1075.0
522.33734	18.0
522.42828	259.0
522.58148	25.0
522.63312	54.0
523.29944	24.0
523.32098	32.0
523.36182	42.0
523.41797	117.0
523.61066	28.0
523.65668	24.0
523.99731	52.0
524.1485	21.0
524.3327	26.0
525.30676	35.0
525.51489	47.0
526.30225	20.0
539.1225	17.0
566.91174	49.0
767.46375	20.0
770.31317	22.0
823.55664	28.0
973.62427	38.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IT7
PEPMASS=521.420159
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 86.1097; sirius atomic difference: 6C, 14H; buddy atomic difference: 6C, 14H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IT7
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IT7
SCANS=3126
ADDUCT=[M+H]+
EXACTMASS=520.41285943
FORMULA=N/A
SPLASH=splash10-00di-0133290000-66946196282d43b77730
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
80.94978	24.0
81.06878	34.0
84.0893	27.0
97.10051	31.0
118.06925	23.0
119.08646	63.0
121.09963	37.0
123.11738	23.0
139.11267	61.0
147.11604	32.0
149.13255	34.0
160.12083	32.0
161.089	18.0
163.15091	33.0
187.1501	42.0
202.98848	28.0
205.15823	33.0
207.17479	43.0
213.16252	33.0
215.54376	20.0
223.1698	18.0
241.19342	39.0
242.13878	32.0
247.40967	32.0
249.17838	24.0
262.22702	41.0
263.20349	22.0
266.10068	30.0
266.8093	20.0
273.11597	20.0
279.23398	138.0
285.18616	32.0
293.24039	36.0
295.25226	24.0
305.24908	26.0
307.2049	36.0
317.24304	33.0
325.25037	29.0
328.26404	27.0
329.27914	109.0
335.17932	30.0
339.25589	21.0
343.26208	40.0
345.27509	89.0
346.27283	32.0
347.29086	107.0
355.27301	31.0
361.28491	21.0
363.28687	23.0
364.98489	21.0
369.31519	26.0
374.2709	23.0
377.22876	20.0
378.30231	32.0
385.29617	29.0
386.30753	23.0
388.99634	24.0
403.327	31.0
406.34076	27.0
410.10916	19.0
411.18829	28.0
439.3667	16.0
440.38669	30.0
459.34067	32.0
459.38196	27.0
462.28589	16.0
463.11038	27.0
463.2395	33.0
467.37982	54.0
467.3981	53.0
468.81299	34.0
475.37506	22.0
475.5408	25.0
476.11679	32.0
480.30164	39.0
481.28922	21.0
483.29663	31.0
483.39737	34.0
500.35153	30.0
502.3912	19.0
503.39011	36.0
504.41034	31.0
505.42877	24.0
505.71869	19.0
517.32294	44.0
518.95746	20.0
519.19305	16.0
519.33167	32.0
519.36835	107.0
520.09875	29.0
520.40759	22.0
521.16833	17.0
521.24042	27.0
521.36548	72.0
521.42072	696.0
522.42542	291.0
522.58331	27.0
523.20221	28.0
523.34735	21.0
523.43304	198.0
524.35272	43.0
524.97717	16.0
525.35785	16.0
525.47443	23.0
537.33618	33.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IT8
PEPMASS=521.420197
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 86.1097; buddy atomic difference: 6C, 14H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IT8
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IT8
SCANS=3127
ADDUCT=[M+H]+
EXACTMASS=520.41289708
FORMULA=N/A
SPLASH=splash10-00di-0225590000-ae13b1c7fbd9e592e628
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
85.06603	33.0
111.12202	25.0
121.10148	21.0
149.13089	24.0
157.10226	48.0
161.13248	42.0
189.16565	54.0
190.16704	21.0
207.16821	44.0
241.09552	21.0
241.15819	23.0
251.14227	40.0
255.20837	18.0
264.23804	33.0
267.15823	23.0
280.23355	21.0
291.22574	21.0
297.26303	25.0
313.28391	29.0
329.28604	33.0
331.22379	36.0
331.81503	32.0
337.15317	39.0
341.90152	26.0
343.26578	30.0
345.27222	31.0
347.29272	103.0
355.25946	21.0
369.25693	18.0
375.29541	30.0
382.92453	33.0
387.16107	22.0
391.14966	21.0
401.31091	20.0
417.0293	28.0
439.2999	35.0
442.25778	26.0
451.34198	21.0
453.24164	36.0
456.20786	36.0
457.40964	31.0
460.36044	42.0
462.36438	26.0
464.14954	22.0
466.33096	29.0
467.38333	44.0
468.36761	32.0
475.37875	38.0
479.0907	37.0
483.30377	25.0
500.19241	25.0
501.37109	48.0
501.97458	30.0
503.40048	49.0
503.98911	22.0
505.42526	33.0
507.36707	24.0
519.36804	56.0
521.42383	219.0
521.4729	37.0
522.34076	30.0
522.42554	140.0
523.41071	85.0
523.6015	38.0
524.61743	38.0
624.185	21.0
833.45203	21.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IT9
PEPMASS=521.420232
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 86.1097; sirius atomic difference: 6C, 14H; buddy atomic difference: 6C, 14H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IT9
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IT9
SCANS=3128
ADDUCT=[M+H]+
EXACTMASS=520.4129324989481
FORMULA=N/A
SPLASH=splash10-00di-6925180000-92f951ab3d55c1e8d961
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=N/A
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
45.03488	13.0
59.05167	26.0
67.05479	26.0
69.06956	40.0
81.07061	26.0
83.08479	26.0
85.06764	26.0
89.05952	13.0
91.0554	13.0
93.06931	13.0
95.0901	26.0
97.06579	26.0
97.10197	26.0
103.07744	13.0
105.07029	13.0
107.08662	26.0
109.10291	40.0
111.08443	13.0
119.08394	13.0
121.06355	13.0
121.09929	13.0
123.07827	13.0
123.11745	53.0
133.08499	13.0
133.10292	40.0
147.1024	13.0
147.1161	26.0
161.13046	26.0
163.14487	13.0
165.1627	13.0
177.11261	13.0
184.06717	13.0
189.1611	13.0
203.14523	13.0
207.17332	26.0
221.18689	13.0
235.16924	13.0
239.1783	13.0
277.21011	13.0
279.22922	26.0
311.26929	13.0
327.26935	13.0
329.28088	26.0
345.2774	13.0
347.29871	145.0
391.27652	13.0
393.08633	13.0
457.40387	13.0
467.35083	13.0
467.39359	40.0
503.40549	13.0
503.41815	26.0
521.2738	13.0
521.33508	13.0
521.41895	316.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009ITA
PEPMASS=521.420264
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 86.1098; sirius atomic difference: 6C, 14H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009ITA
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009ITA
SCANS=3129
ADDUCT=[M+H]+
EXACTMASS=520.412964420491
FORMULA=N/A
SPLASH=splash10-05g1-4925040000-db36c81761b7603c7dd2
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
59.95263	2189.1
61.80974	1819.2
66.12963	2006.5
69.07041	9956.3
81.07025	3797.8
86.97495	1960.0
92.58467	3366.0
95.08584	5029.5
97.10137	5282.5
109.10105	6531.5
111.11707	4894.1
119.08556	3171.5
121.10074	5181.2
123.11693	4159.6
125.09623	4310.7
127.81907	2024.9
133.10123	9120.0
137.0957	3014.9
139.11153	6421.8
147.11749	2550.5
165.16324	3758.6
173.52686	2132.2
185.13248	2165.0
189.16383	10949.2
207.17421	11359.8
221.18921	2982.6
279.23196	8610.7
311.27103	2938.2
327.1601	2295.0
329.28232	4551.1
345.27771	4631.3
347.29413	23100.2
372.31104	2450.8
465.22614	2340.8
485.40039	3960.1
503.41174	3920.1
521.41864	34267.3
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009ITB
PEPMASS=521.420232
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=50.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 86.1097; sirius atomic difference: 6C, 14H; buddy atomic difference: 6C, 14H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009ITB
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009ITB
SCANS=3130
ADDUCT=[M+H]+
EXACTMASS=520.41293204
FORMULA=N/A
SPLASH=splash10-00di-2954260000-14a053dd69bd100d60c5
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
79.05335	94.0
80.05457	82.0
81.03269	36.0
81.06929	230.0
83.04733	43.0
83.08317	59.0
85.06119	45.0
87.03958	27.0
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1670.29138	11.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009ITC
PEPMASS=521.420267
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 86.1098; sirius atomic difference: 6C, 14H; buddy atomic difference: 6C, 14H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009ITC
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009ITC
SCANS=3131
ADDUCT=[M+H]+
EXACTMASS=520.41296733
FORMULA=N/A
SPLASH=splash10-0fmi-0348980000-3801db4ddbb4a4cc8e57
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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854.57922	16.0
1360.24329	27.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009ITD
PEPMASS=521.420299
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 86.1098; sirius atomic difference: 6C, 14H; buddy atomic difference: 6C, 14H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009ITD
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009ITD
SCANS=3132
ADDUCT=[M+H]+
EXACTMASS=520.41299924
FORMULA=N/A
SPLASH=splash10-01bi-0346960000-b0f70dd1cd8071f41ed3
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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543.29443	30.0
622.05402	18.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009ITE
PEPMASS=521.420237
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 86.1097; buddy atomic difference: 6C, 14H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009ITE
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009ITE
SCANS=3133
ADDUCT=[M+H]+
EXACTMASS=520.41293717
FORMULA=N/A
SPLASH=splash10-00di-0256490000-afb90a5cf07973d67087
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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522.42139	133.0
522.55646	27.0
522.59406	21.0
523.4212	51.0
523.60382	26.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009ITF
PEPMASS=521.420273
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 86.1098; sirius atomic difference: 6C, 14H; buddy atomic difference: 6C, 14H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009ITF
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009ITF
SCANS=3134
ADDUCT=[M+H]+
EXACTMASS=520.4129728400001
FORMULA=N/A
SPLASH=splash10-00dj-0457690000-eb274e4c3a06b554a70b
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
107.08418	34.0
111.11643	40.0
121.10007	33.0
149.13788	32.0
173.09489	20.0
175.1503	27.0
177.11435	34.0
189.16476	76.0
191.17529	27.0
201.12724	33.0
207.16763	33.0
207.99181	45.0
222.19267	32.0
223.21251	31.0
226.18521	36.0
233.10728	32.0
243.12244	40.0
245.15179	21.0
249.19077	34.0
250.00177	27.0
255.17024	40.0
261.21722	28.0
291.23691	42.0
302.39716	31.0
315.77585	29.0
323.14447	17.0
329.28015	38.0
331.263	23.0
338.85275	35.0
347.29178	96.0
348.30444	59.0
349.26517	18.0
356.22586	37.0
357.25061	19.0
359.29105	35.0
377.26685	16.0
377.30447	59.0
386.44522	21.0
389.29639	28.0
393.29407	33.0
394.92288	38.0
407.21506	19.0
409.30264	25.0
431.341	20.0
439.37201	31.0
457.37225	30.0
459.42993	23.0
460.27191	20.0
463.27554	25.0
464.08252	20.0
465.38791	39.0
475.37939	50.0
477.20319	22.0
478.2114	25.0
483.27567	19.0
483.37582	52.0
486.40802	32.0
487.30002	22.0
487.37695	26.0
495.28873	29.0
501.03952	46.0
501.38766	19.0
503.31937	27.0
519.26019	36.0
519.2912	30.0
519.36359	110.0
520.3656	87.0
521.27881	19.0
521.4201	131.0
522.59644	66.0
523.32745	36.0
523.4165	30.0
523.75946	30.0
524.37158	20.0
525.28088	31.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009ITG
PEPMASS=521.420253
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 86.1098; sirius atomic difference: 6C, 14H; buddy atomic difference: 6C, 14H); potential ISF/adduct/isotope [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009ITG
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009ITG
SCANS=3135
ADDUCT=[M+H]+
EXACTMASS=520.41295344
FORMULA=N/A
SPLASH=splash10-0fk9-0586590000-b35be2cc6fc3630d2865
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
83.08665	47.0
85.06669	28.0
88.04921	36.0
99.04255	34.0
101.05882	232.0
111.02564	33.0
111.0426	40.0
117.05617	23.0
119.08286	25.0
120.00327	32.0
121.09769	38.0
123.08253	38.0
125.09961	31.0
129.05016	82.0
129.08858	39.0
135.12186	31.0
137.13039	49.0
141.09061	38.0
147.11653	38.0
148.11531	33.0
153.13747	53.0
157.12376	36.0
159.10904	22.0
160.118	31.0
165.12729	92.0
167.104	43.0
167.14337	36.0
169.1228	36.0
173.09538	24.0
175.1422	46.0
179.14752	23.0
179.17451	34.0
181.07748	43.0
181.1201	19.0
181.15913	24.0
186.22354	44.0
191.03395	24.0
194.14748	42.0
197.15352	36.0
202.0853	25.0
203.14087	57.0
205.01225	24.0
205.15935	60.0
207.14853	42.0
209.19217	35.0
211.0237	38.0
212.17392	32.0
215.09911	21.0
217.01584	27.0
219.20415	16.0
221.15004	113.0
221.19023	30.0
221.24086	29.0
223.15614	71.0
223.17525	43.0
225.1637	24.0
232.17172	30.0
235.16914	19.0
239.17844	23.0
240.17278	46.0
241.04176	23.0
241.1405	43.0
245.22844	43.0
245.52191	37.0
248.20784	24.0
249.23726	33.0
249.27344	29.0
251.20648	30.0
256.20505	25.0
257.18448	31.0
260.16986	38.0
263.23923	199.0
264.23984	69.0
265.21686	28.0
267.24884	46.0
268.23346	48.0
269.10553	30.0
270.24579	35.0
270.30563	35.0
271.24518	29.0
273.25171	47.0
275.20599	27.0
277.21753	28.0
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280.09708	51.0
280.16388	16.0
280.2381	33.0
281.241	137.0
282.12076	22.0
282.23306	27.0
283.91336	17.0
293.17773	36.0
303.8782	36.0
305.24908	26.0
309.06476	33.0
309.10229	26.0
320.01324	33.0
321.24939	32.0
321.28198	27.0
327.26505	20.0
329.28214	27.0
333.28027	31.0
334.25974	17.0
343.25897	66.0
344.26813	21.0
345.28271	76.0
347.28754	64.0
348.31055	29.0
351.25766	30.0
352.25	34.0
353.28827	19.0
354.14603	20.0
357.27548	27.0
357.3219	49.0
358.28864	25.0
358.34631	38.0
361.27823	93.0
363.29245	35.0
364.23114	21.0
375.28186	38.0
375.32712	42.0
375.36426	70.0
376.23535	31.0
377.34125	17.0
377.44144	26.0
379.28287	50.0
383.30414	21.0
387.29678	27.0
388.30194	23.0
388.33331	28.0
389.3035	36.0
390.34128	18.0
391.35751	217.0
393.29294	38.0
393.37622	18.0
395.3017	20.0
399.31879	28.0
402.3158	40.0
405.30368	39.0
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410.27261	17.0
417.345	32.0
419.31851	22.0
419.34433	16.0
421.36172	28.0
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428.35995	53.0
434.36005	31.0
447.35886	34.0
449.38217	25.0
455.21313	16.0
457.41107	100.0
459.34073	45.0
459.37772	20.0
459.42664	27.0
463.47849	26.0
464.37241	26.0
465.39041	59.0
467.38675	83.0
468.37878	28.0
475.4144	43.0
477.32315	33.0
478.27579	27.0
478.42004	20.0
481.27155	31.0
482.26895	18.0
483.37967	61.0
484.38397	21.0
485.39377	113.0
486.405	82.0
488.22751	23.0
489.25262	16.0
489.29749	34.0
498.25497	21.0
501.3866	90.0
501.42505	75.0
501.59274	24.0
502.40906	55.0
503.41187	359.0
503.5065	25.0
504.42911	72.0
505.31992	32.0
505.41147	51.0
506.39563	17.0
518.3819	41.0
519.0318	36.0
519.22113	23.0
519.35986	46.0
519.41321	108.0
520.35266	63.0
520.40656	59.0
521.11273	28.0
521.24615	24.0
521.34802	25.0
521.4223	410.0
522.32239	35.0
522.38837	55.0
522.42981	256.0
522.59003	101.0
523.24719	28.0
523.30157	75.0
523.38959	51.0
523.44452	72.0
524.39154	25.0
524.44257	50.0
538.27344	25.0
1100.12073	25.0
1199.22717	46.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009ITH
PEPMASS=521.420293
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 86.1098; sirius atomic difference: 6C, 14H; buddy atomic difference: 6C, 14H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009ITH
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009ITH
SCANS=3136
ADDUCT=[M+H]+
EXACTMASS=520.41299279
FORMULA=N/A
SPLASH=splash10-00di-0565590000-a3e2d0df023e3bec0fd9
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
80.94637	24.0
121.1042	42.0
125.06022	30.0
125.09416	56.0
129.05217	33.0
143.11221	33.0
148.12112	25.0
151.15039	39.0
159.11842	45.0
163.15016	28.0
175.11269	36.0
182.85765	26.0
185.13107	39.0
188.11429	36.0
189.16165	46.0
190.16644	120.0
192.14604	27.0
195.17125	34.0
205.17152	31.0
207.1721	61.0
207.21533	19.0
208.18086	43.0
208.89375	23.0
215.14334	31.0
221.16603	23.0
231.13797	39.0
235.00305	33.0
235.17432	30.0
239.12738	22.0
243.21252	40.0
243.88043	41.0
253.10571	26.0
257.18427	28.0
261.21851	41.0
263.23563	29.0
265.49579	23.0
266.1799	22.0
269.18237	35.0
274.25934	36.0
279.08328	29.0
279.23087	113.0
280.22964	25.0
281.02643	33.0
282.20554	26.0
308.246	32.0
311.25659	18.0
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316.16272	24.0
320.26062	27.0
322.23944	24.0
323.05936	29.0
329.28415	24.0
333.27792	32.0
341.24503	23.0
343.24432	32.0
345.27484	42.0
347.29401	126.0
357.24417	56.0
366.22903	19.0
371.28998	43.0
373.3085	21.0
385.34091	28.0
389.27664	32.0
403.33496	16.0
405.30594	21.0
406.88571	29.0
409.19092	37.0
417.29672	26.0
422.21201	58.0
434.12399	22.0
437.15228	30.0
445.34747	34.0
455.11411	21.0
455.79312	35.0
457.37317	27.0
457.40488	23.0
459.25076	45.0
463.35349	27.0
467.41299	36.0
468.38873	32.0
472.38715	40.0
475.37103	32.0
475.99847	27.0
479.1814	19.0
480.93814	32.0
482.29819	22.0
484.30548	20.0
485.3765	43.0
501.38367	29.0
505.34103	21.0
506.2663	30.0
519.35559	49.0
519.8266	36.0
520.33636	20.0
521.24908	42.0
521.2948	41.0
521.41852	478.0
522.35443	38.0
522.42584	205.0
522.5943	23.0
523.42889	87.0
524.44183	16.0
525.27948	17.0
526.26044	31.0
842.50116	26.0
871.34955	35.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009ITI
PEPMASS=521.420269
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 86.1098; sirius atomic difference: 6C, 14H; buddy atomic difference: 6C, 14H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009ITI
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009ITI
SCANS=3137
ADDUCT=[M+H]+
EXACTMASS=520.41296866
FORMULA=N/A
SPLASH=splash10-00di-0465490000-8a14aa7ece6e0f27e0ee
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
83.04696	36.0
86.81087	22.0
95.08521	40.0
110.1058	25.0
113.10109	48.0
119.09594	49.0
121.10146	62.0
123.03972	36.0
123.0781	25.0
123.11492	47.0
125.09515	23.0
133.09854	36.0
151.11392	32.0
161.09131	29.0
161.13426	24.0
162.13531	41.0
163.14795	27.0
165.16185	86.0
169.12309	32.0
171.10005	28.0
179.0356	36.0
187.56383	16.0
189.16626	52.0
195.13762	25.0
201.15714	17.0
203.07445	25.0
205.15775	31.0
205.19553	32.0
207.17807	110.0
208.17981	45.0
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219.02831	23.0
219.22385	41.0
221.15523	28.0
223.14854	29.0
223.16846	33.0
224.14136	29.0
224.17825	35.0
233.15436	18.0
235.16463	37.0
237.03975	21.0
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241.14613	26.0
249.18062	32.0
252.87291	20.0
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257.18835	31.0
263.06967	27.0
279.09439	52.0
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280.85794	32.0
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465.19427	30.0
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504.41623	25.0
504.6618	22.0
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506.37079	33.0
519.30383	33.0
519.33417	24.0
519.39026	57.0
520.03827	34.0
521.2901	35.0
521.42249	613.0
522.42529	301.0
523.3493	61.0
523.43256	89.0
524.42529	58.0
566.89172	27.0
809.47833	29.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009ITJ
PEPMASS=521.420263
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 86.1098; sirius atomic difference: 6C, 14H; buddy atomic difference: 6C, 14H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009ITJ
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009ITJ
SCANS=3138
ADDUCT=[M+H]+
EXACTMASS=520.4129629
FORMULA=N/A
SPLASH=splash10-00di-0212390000-33432c9cbadb8df53021
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
105.1573	22.0
113.06134	34.0
123.08026	35.0
123.98475	19.0
133.0659	39.0
133.10243	39.0
143.8429	18.0
159.11388	19.0
160.12036	24.0
177.15852	48.0
179.94814	49.0
189.15793	41.0
202.99391	29.0
203.10422	28.0
207.17476	35.0
243.2151	32.0
279.23145	106.0
291.23038	22.0
307.90805	19.0
329.28317	28.0
333.28299	18.0
339.25125	26.0
347.29401	83.0
348.29459	58.0
349.24405	25.0
366.31415	18.0
375.28384	27.0
386.61081	24.0
399.30728	27.0
401.98965	33.0
409.22281	26.0
438.31198	22.0
454.80615	32.0
462.21344	30.0
475.37262	18.0
481.2818	19.0
481.31525	21.0
482.29779	34.0
483.30505	56.0
483.34451	58.0
485.35864	24.0
485.39438	23.0
486.41449	30.0
499.34317	21.0
501.3674	30.0
502.39194	35.0
503.37622	30.0
507.41696	31.0
518.3548	38.0
518.96088	24.0
519.13074	18.0
519.27203	47.0
519.34467	69.0
519.41241	99.0
520.30383	20.0
520.36786	27.0
521.27783	20.0
521.31842	34.0
521.36163	94.0
521.41241	187.0
522.2099	38.0
522.2522	29.0
522.42804	122.0
522.55109	25.0
522.8938	38.0
523.21429	30.0
523.35663	47.0
523.409	27.0
523.57812	43.0
541.68915	23.0
585.71759	43.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009ITK
PEPMASS=521.420249
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 86.1097; sirius atomic difference: 6C, 14H; buddy atomic difference: 6C, 14H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009ITK
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009ITK
SCANS=3139
ADDUCT=[M+H]+
EXACTMASS=520.41294911
FORMULA=N/A
SPLASH=splash10-00di-0233290000-f744d63c32aa6571b1c1
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
105.06966	27.0
109.10237	83.0
111.11281	36.0
112.01601	38.0
121.10342	28.0
123.08119	23.0
129.09221	25.0
139.11179	42.0
141.09213	65.0
150.13475	31.0
155.10771	50.0
156.11609	30.0
163.11995	29.0
163.14764	30.0
165.15721	37.0
186.01009	32.0
189.16396	25.0
190.12021	30.0
193.19067	27.0
194.15771	25.0
195.06206	38.0
199.85077	36.0
205.15776	32.0
207.17699	116.0
210.18883	24.0
222.17462	24.0
223.20677	27.0
225.17531	46.0
227.18916	30.0
229.19856	19.0
231.2124	47.0
233.18872	30.0
235.20427	37.0
242.90591	23.0
245.22163	22.0
247.20799	30.0
248.996	33.0
249.2205	30.0
258.11584	22.0
262.88187	20.0
263.19437	32.0
271.20514	32.0
276.83548	30.0
279.2291	238.0
280.23209	27.0
287.19907	23.0
289.21503	23.0
297.0867	39.0
297.20734	19.0
297.24582	43.0
311.27582	35.0
319.26227	30.0
329.24048	43.0
329.28482	82.0
330.28915	21.0
331.2262	30.0
333.17477	19.0
333.24844	50.0
337.22452	39.0
339.24216	32.0
341.16501	26.0
345.24222	31.0
347.2576	25.0
347.2955	307.0
348.3017	110.0
349.08743	17.0
349.30115	33.0
351.21231	28.0
355.29984	20.0
357.28296	24.0
371.29996	23.0
372.29434	36.0
373.26877	41.0
377.29153	42.0
383.22913	25.0
391.28058	35.0
400.31924	30.0
406.29965	27.0
407.26691	25.0
408.31784	23.0
409.28662	32.0
409.69662	42.0
415.07089	18.0
443.37729	35.0
445.22507	36.0
449.27826	24.0
455.36765	32.0
457.35474	38.0
458.41464	19.0
459.38806	18.0
459.82809	19.0
461.23495	26.0
467.34448	30.0
468.39825	16.0
473.38647	35.0
475.38312	103.0
477.39136	22.0
483.30219	49.0
484.20309	23.0
484.24878	16.0
485.39514	51.0
486.37497	24.0
488.33484	24.0
501.32495	26.0
503.40662	110.0
504.4216	44.0
506.36917	21.0
518.08569	31.0
518.39178	26.0
519.26691	30.0
519.30707	32.0
519.39984	97.0
520.23987	17.0
520.36334	111.0
520.84045	32.0
521.18121	21.0
521.21021	18.0
521.29596	42.0
521.42133	1060.0
522.29913	23.0
522.3775	74.0
522.42108	495.0
523.26794	19.0
523.36304	37.0
523.42297	76.0
524.30762	32.0
525.28375	27.0
525.35413	21.0
525.42316	39.0
525.58838	17.0
525.66302	20.0
525.9483	25.0
526.29346	23.0
526.44678	22.0
539.33374	17.0
554.41937	26.0
789.52417	22.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009ITL
PEPMASS=521.420227
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 86.1097; sirius atomic difference: 6C, 14H; buddy atomic difference: 6C, 14H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009ITL
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009ITL
SCANS=3140
ADDUCT=[M+H]+
EXACTMASS=520.41292714
FORMULA=N/A
SPLASH=splash10-0072-0469550000-f1fcec81228ef597c586
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
89.06281	36.0
94.07044	38.0
119.08615	35.0
121.10002	48.0
127.11376	41.0
137.0946	39.0
139.11023	88.0
149.09566	27.0
151.11331	26.0
151.146	27.0
153.1273	35.0
165.1638	37.0
180.10303	59.0
187.14612	24.0
189.1653	106.0
193.11743	23.0
206.97337	21.0
207.1786	59.0
209.63124	44.0
227.19537	26.0
233.22514	18.0
237.15936	25.0
239.16388	27.0
242.19676	51.0
243.16803	27.0
248.24144	25.0
249.21782	27.0
260.88174	28.0
261.21744	27.0
264.23376	16.0
273.22345	36.0
275.19485	29.0
277.21219	53.0
278.2196	38.0
279.24014	59.0
280.24359	44.0
281.22998	54.0
289.21423	60.0
293.10773	36.0
299.19827	30.0
301.29166	22.0
303.26099	26.0
311.19366	46.0
315.95819	28.0
317.17981	20.0
319.26129	71.0
323.16354	25.0
323.20029	22.0
329.27798	78.0
331.26447	49.0
331.29727	34.0
335.18878	32.0
341.16907	32.0
345.27734	42.0
346.2637	17.0
347.2933	198.0
348.21475	24.0
348.29462	123.0
349.19815	18.0
350.23914	33.0
356.09045	31.0
357.25256	20.0
361.12012	20.0
363.32812	23.0
364.30063	35.0
365.3042	48.0
366.28845	17.0
371.29529	23.0
389.30957	16.0
390.12302	19.0
407.10938	23.0
412.1225	27.0
413.26062	22.0
415.35059	33.0
424.84415	33.0
438.1799	39.0
439.37375	27.0
441.3819	19.0
445.24045	39.0
447.38092	28.0
455.39764	30.0
457.40469	34.0
463.22272	16.0
467.34979	18.0
469.66916	28.0
475.84259	25.0
483.30936	19.0
483.39252	27.0
484.38394	26.0
485.32809	23.0
486.33051	44.0
486.39871	42.0
487.33691	39.0
488.34814	44.0
497.31201	20.0
499.34344	27.0
502.24207	19.0
503.32718	30.0
503.41992	18.0
504.35205	74.0
518.36926	24.0
519.32629	37.0
519.375	56.0
520.37335	82.0
521.35071	33.0
521.41711	99.0
521.48206	29.0
522.39331	42.0
522.44189	37.0
522.59296	20.0
523.28308	35.0
523.42871	40.0
523.61511	22.0
524.34961	30.0
524.41309	29.0
608.388	24.0
631.52563	39.0
663.44165	25.0
763.4718	23.0
774.50531	33.0
827.54944	25.0
1014.71179	19.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009ITM
PEPMASS=521.420222
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 86.1097; sirius atomic difference: 6C, 14H; buddy atomic difference: 6C, 14H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009ITM
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009ITM
SCANS=3141
ADDUCT=[M+H]+
EXACTMASS=520.41292245
FORMULA=N/A
SPLASH=splash10-0fmi-1888590000-0d69da149add4b78e7e8
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
81.07349	37.0
83.05272	44.0
83.08632	23.0
95.0833	34.0
97.1023	63.0
99.11754	38.0
101.06103	84.0
111.04646	25.0
111.12037	90.0
112.0489	34.0
113.06067	39.0
121.10358	122.0
123.07711	29.0
123.1179	35.0
127.09567	27.0
127.1093	37.0
127.1488	35.0
129.05603	251.0
135.11783	48.0
136.11797	39.0
139.08652	19.0
139.11487	32.0
143.10976	33.0
147.06918	23.0
147.11739	34.0
151.10844	38.0
151.1487	35.0
153.16333	27.0
159.11716	37.0
161.09705	30.0
161.13049	85.0
163.14801	63.0
165.12807	33.0
165.16557	39.0
167.1091	44.0
167.1427	24.0
169.10278	23.0
169.12473	46.0
173.12978	30.0
175.1066	49.0
175.14166	32.0
177.16295	25.0
182.16345	38.0
185.1456	18.0
189.16216	57.0
190.161	18.0
193.15619	57.0
195.04486	28.0
198.15652	26.0
200.05565	30.0
207.13791	39.0
209.15013	34.0
212.15292	35.0
213.22586	25.0
215.50635	35.0
217.19753	17.0
221.15204	40.0
221.2299	25.0
222.7984	25.0
223.16742	88.0
224.14043	20.0
225.18961	22.0
229.15685	23.0
232.21373	49.0
233.16391	31.0
235.13066	17.0
235.16295	22.0
236.16093	33.0
237.09274	36.0
239.16086	47.0
239.19942	23.0
241.18402	32.0
242.19942	37.0
243.17229	53.0
243.19348	35.0
244.21329	19.0
245.22603	123.0
246.22586	33.0
247.17638	35.0
249.18431	33.0
251.23689	22.0
253.21288	28.0
255.21295	39.0
259.16742	23.0
263.20099	20.0
263.23926	93.0
264.19659	28.0
265.13376	38.0
265.2233	59.0
267.21027	41.0
267.24527	23.0
269.25089	23.0
270.19968	33.0
272.20325	19.0
273.18253	17.0
274.18686	18.0
275.29324	28.0
279.22574	90.0
281.25259	20.0
282.2515	40.0
287.27478	41.0
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294.27512	33.0
295.25143	31.0
301.21893	35.0
313.91238	39.0
321.2207	28.0
321.26422	22.0
322.29068	44.0
325.21237	26.0
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331.25867	36.0
341.28931	26.0
343.26743	53.0
345.27499	111.0
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355.24036	29.0
355.2821	36.0
357.26892	34.0
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362.28598	35.0
367.26645	22.0
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376.36734	25.0
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394.30103	27.0
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398.31229	29.0
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406.37677	69.0
407.29999	19.0
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418.32697	25.0
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433.3508	21.0
443.38315	44.0
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455.21585	29.0
457.41861	32.0
458.3634	35.0
458.40778	48.0
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459.39703	16.0
461.25656	29.0
467.39075	101.0
468.42273	52.0
471.4216	20.0
473.12164	23.0
475.42465	16.0
479.30917	23.0
479.7645	30.0
483.39413	76.0
485.12878	34.0
485.40771	51.0
486.40665	18.0
487.4115	28.0
489.28415	35.0
493.99792	27.0
501.39642	85.0
502.38751	23.0
503.21201	21.0
503.40494	221.0
504.41406	252.0
504.4614	41.0
505.42349	52.0
518.37866	25.0
519.36597	39.0
519.40131	100.0
520.40796	19.0
520.44373	27.0
520.5683	31.0
521.33276	26.0
521.41718	485.0
522.28595	28.0
522.32098	25.0
522.43036	126.0
522.60907	92.0
522.93188	29.0
523.32391	30.0
523.42743	58.0
523.59607	23.0
524.81757	17.0
525.00415	28.0
525.30627	27.0
525.35535	28.0
525.39636	37.0
525.65967	22.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009ITN
PEPMASS=521.420271
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 86.1098; buddy atomic difference: 6C, 14H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009ITN
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009ITN
SCANS=3142
ADDUCT=[M+H]+
EXACTMASS=520.41297087
FORMULA=N/A
SPLASH=splash10-00dj-1906170000-d1e5af19eba0f5d74d85
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
83.08445	110.0
97.09973	105.0
109.10012	93.0
111.11668	80.0
123.11513	80.0
131.08403	97.0
133.09808	142.0
135.11339	86.0
137.09702	92.0
147.11395	139.0
163.14534	99.0
173.12967	131.0
189.16385	190.0
207.17334	126.0
313.21228	91.0
329.2854	88.0
343.22397	91.0
345.23407	124.0
345.28067	142.0
347.29623	278.0
373.27563	77.0
449.29236	99.0
459.19873	118.0
520.36646	80.0
521.2915	96.0
521.3371	116.0
521.41248	182.0
522.42023	96.0
522.60358	201.0
523.2489	130.0
523.5993	79.0
525.31024	88.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009ITO
PEPMASS=521.420383
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 86.1099; sirius atomic difference: 6C, 14H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009ITO
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009ITO
SCANS=3143
ADDUCT=[M+H]+
EXACTMASS=520.4130826
FORMULA=N/A
SPLASH=splash10-0uk9-0666590000-b80684fa7c5e817e6398
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
81.07133	83.0
82.4017	28.0
87.0744	36.0
95.06789	26.0
95.08624	83.0
98.16209	25.0
101.0603	69.0
105.06762	34.0
108.09394	20.0
109.10119	85.0
110.0691	25.0
111.12018	91.0
112.12425	24.0
113.05936	61.0
121.10279	70.0
123.0798	33.0
123.11714	184.0
125.13107	41.0
127.11473	77.0
129.05382	64.0
131.08437	76.0
133.10118	29.0
137.09741	62.0
137.13327	142.0
139.07191	35.0
141.12683	35.0
142.18231	26.0
145.1032	46.0
147.11824	26.0
149.09476	29.0
151.11165	33.0
151.14842	102.0
153.09254	34.0
157.09685	37.0
161.13477	51.0
166.87299	50.0
168.03874	33.0
169.12119	91.0
170.15976	26.0
171.09985	41.0
174.1358	30.0
175.14638	63.0
176.14769	34.0
177.16228	121.0
179.13647	30.0
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180.18446	22.0
181.12045	54.0
181.15672	26.0
183.11726	33.0
184.07683	29.0
185.13593	27.0
186.01311	28.0
187.1492	62.0
191.14223	60.0
193.11746	39.0
194.16132	26.0
197.13019	28.0
197.94643	24.0
199.14484	37.0
203.1403	24.0
205.15109	50.0
206.15779	16.0
207.1356	45.0
207.17256	33.0
209.15425	29.0
213.12758	36.0
213.21645	29.0
215.03181	34.0
220.17618	33.0
221.15404	126.0
223.02478	33.0
223.172	69.0
224.17712	23.0
227.1803	31.0
231.21552	40.0
232.20975	18.0
235.16277	58.0
235.20078	23.0
237.15007	21.0
237.18588	85.0
239.14449	24.0
239.19548	31.0
241.10275	25.0
241.19582	39.0
242.19525	24.0
244.20753	36.0
245.15611	19.0
245.2251	76.0
247.24559	33.0
249.18436	25.0
251.19785	37.0
255.21063	32.0
257.22253	31.0
259.17557	19.0
260.20535	25.0
261.59723	25.0
263.20752	20.0
263.24579	40.0
265.22668	45.0
269.23013	19.0
271.12109	33.0
271.24963	29.0
275.07495	33.0
275.20605	35.0
275.27399	17.0
276.21082	27.0
277.21518	73.0
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289.21417	22.0
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485.34039	32.0
485.40005	200.0
486.40845	114.0
487.38214	29.0
487.42117	29.0
488.41785	54.0
501.396	270.0
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502.35727	27.0
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503.41394	433.0
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505.41483	37.0
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506.32614	21.0
507.41333	25.0
515.29553	23.0
516.35132	17.0
517.31018	20.0
517.39557	21.0
518.27417	17.0
518.39502	173.0
518.56836	31.0
519.08569	21.0
519.34741	50.0
519.40106	266.0
520.23761	33.0
520.39203	58.0
520.44958	38.0
521.31268	38.0
521.41925	454.0
522.13538	24.0
522.35767	49.0
522.41968	276.0
522.59717	146.0
523.30157	92.0
523.37189	75.0
523.43695	29.0
524.37231	22.0
524.41632	18.0
524.59705	30.0
525.3598	24.0
526.26166	19.0
537.28607	23.0
543.32043	27.0
865.04431	23.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009ITP
PEPMASS=521.420398
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 86.1099; sirius atomic difference: 1C, 10H, 1B, 5N, -1O; buddy atomic difference: 6C, 14H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009ITP
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009ITP
SCANS=3144
ADDUCT=[M+H]+
EXACTMASS=520.41309813
FORMULA=N/A
SPLASH=splash10-00di-0116290000-d5c1ff2a8edeced90c62
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
111.8205	24.0
133.08612	28.0
149.13037	35.0
161.12988	36.0
163.10612	21.0
179.00113	34.0
179.13858	29.0
189.16675	53.0
207.16719	33.0
240.04451	19.0
245.22556	16.0
265.90402	23.0
279.23187	51.0
282.6384	23.0
299.15091	20.0
307.18784	36.0
309.20975	34.0
315.17776	25.0
317.2457	40.0
327.2645	33.0
329.28922	45.0
329.85318	18.0
331.17886	56.0
336.22403	17.0
347.26443	47.0
347.29489	111.0
354.05771	26.0
355.26221	21.0
357.276	24.0
358.1944	32.0
361.31802	27.0
365.18634	39.0
367.1413	21.0
371.26862	39.0
373.2626	33.0
375.26959	22.0
379.28397	16.0
383.2883	31.0
385.36349	45.0
388.03391	23.0
389.35492	27.0
395.29822	16.0
411.31323	32.0
414.02841	31.0
427.30347	30.0
442.93872	28.0
443.31638	32.0
461.18442	16.0
465.33282	25.0
475.37607	20.0
481.29779	20.0
485.3989	39.0
486.40961	18.0
502.2959	38.0
503.41324	44.0
504.26627	27.0
518.3551	18.0
518.40045	18.0
519.30164	23.0
519.37134	19.0
519.39886	20.0
520.35394	33.0
520.3913	19.0
521.26361	39.0
521.3371	75.0
521.41541	432.0
522.1665	79.0
522.35046	37.0
522.42615	164.0
523.2901	32.0
523.40338	38.0
524.29254	25.0
525.25403	25.0
539.27997	17.0
650.41278	24.0
683.30322	18.0
720.23407	35.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009ITQ
PEPMASS=521.420377
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 86.1099; sirius atomic difference: 6C, 14H; buddy atomic difference: 6C, 14H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009ITQ
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009ITQ
SCANS=3145
ADDUCT=[M+H]+
EXACTMASS=520.41307692
FORMULA=N/A
SPLASH=splash10-00di-0324290000-0c6c93ced3728235b18a
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
80.94774	37.0
133.09608	76.0
139.11444	36.0
148.08865	34.0
157.54616	54.0
163.14861	38.0
195.14079	29.0
207.17358	44.0
251.12326	23.0
273.22916	36.0
281.25394	38.0
295.2088	20.0
300.89505	22.0
301.15363	37.0
307.13162	24.0
309.22296	34.0
311.28271	51.0
329.284	26.0
346.25098	53.0
347.2951	49.0
379.7998	18.0
385.18594	26.0
389.31635	19.0
441.3688	36.0
461.14523	23.0
463.35181	26.0
464.23776	30.0
475.38574	25.0
476.39728	21.0
479.22476	27.0
483.37823	21.0
503.40631	21.0
507.4292	46.0
516.14062	34.0
519.0025	20.0
519.33459	18.0
519.38135	18.0
520.36267	28.0
521.30121	20.0
521.36456	42.0
521.41724	173.0
522.34174	18.0
522.43976	70.0
522.59265	84.0
523.43207	36.0
525.25958	26.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009ITR
PEPMASS=521.420305
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 86.1098; sirius atomic difference: 6C, 14H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009ITR
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009ITR
SCANS=3146
ADDUCT=[M+H]+
EXACTMASS=520.41300506
FORMULA=N/A
SPLASH=splash10-00di-0234090000-1d488cc3fe66c0373814
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
81.06776	33.0
82.36462	44.0
100.48931	25.0
111.11522	34.0
115.1987	34.0
118.07092	34.0
123.11659	58.0
133.10123	31.0
163.14981	23.0
175.10974	34.0
177.07872	28.0
213.16382	21.0
216.1821	40.0
217.16144	33.0
233.89575	21.0
249.1964	35.0
250.22537	19.0
250.84038	33.0
260.95667	31.0
262.92355	24.0
279.2355	23.0
283.2402	20.0
291.8811	34.0
294.22351	35.0
296.91119	25.0
311.26932	36.0
322.8782	16.0
328.81903	16.0
329.28253	26.0
333.17001	31.0
337.23105	33.0
343.22452	26.0
345.27396	16.0
347.29584	154.0
348.30048	29.0
385.1687	26.0
385.30209	38.0
388.84027	33.0
390.95624	16.0
403.34949	26.0
417.21136	21.0
441.3689	22.0
443.33777	27.0
447.33966	21.0
501.39676	23.0
506.28687	17.0
507.41168	32.0
518.34332	38.0
519.07318	26.0
519.32819	157.0
519.44568	34.0
519.703	36.0
519.83307	61.0
520.97119	22.0
521.34613	62.0
521.42517	305.0
521.51318	26.0
522.35968	48.0
522.42053	130.0
522.58704	30.0
523.42432	23.0
525.23608	23.0
1015.68665	23.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009ITS
PEPMASS=521.420374
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 86.1099; sirius atomic difference: 4C, 16H; buddy atomic difference: 6C, 14H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009ITS
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009ITS
SCANS=3147
ADDUCT=[M+H]+
EXACTMASS=520.41307448
FORMULA=N/A
SPLASH=splash10-00di-0235390000-0f0860e02c1811a7a7c4
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
83.08231	25.0
85.10197	44.0
98.10488	38.0
111.07907	31.0
111.11568	26.0
125.09614	26.0
127.11021	22.0
133.59738	38.0
141.04994	23.0
143.08324	24.0
143.10931	22.0
145.10301	16.0
147.12074	45.0
151.10909	50.0
161.1328	40.0
162.13579	20.0
169.12686	25.0
172.11417	31.0
177.16328	20.0
185.11407	26.0
188.83971	35.0
189.16159	75.0
189.35849	29.0
190.90123	35.0
193.15961	39.0
195.13637	24.0
199.22844	33.0
207.17393	55.0
208.18472	34.0
211.15891	23.0
220.12016	28.0
221.15382	35.0
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223.17755	27.0
235.20621	31.0
239.12222	30.0
243.17737	21.0
248.24762	39.0
257.18887	29.0
261.22446	66.0
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275.19632	29.0
278.33423	53.0
279.23209	110.0
281.04877	29.0
281.23831	35.0
282.20065	21.0
295.2262	31.0
296.17844	22.0
298.24033	20.0
301.13971	43.0
311.28207	38.0
317.11093	36.0
323.27365	27.0
329.28296	25.0
330.28635	50.0
332.15634	32.0
332.2619	33.0
343.22275	36.0
345.26538	25.0
346.24292	37.0
346.28915	21.0
347.29517	452.0
348.30188	90.0
349.3114	29.0
362.85303	28.0
364.28854	55.0
369.50946	36.0
373.27176	97.0
374.84433	18.0
378.26749	17.0
378.35413	24.0
382.87473	24.0
385.30093	59.0
387.29593	42.0
389.35153	16.0
393.95883	17.0
394.39539	20.0
396.10709	24.0
399.32761	32.0
417.32858	27.0
419.38672	25.0
425.36066	35.0
439.25375	19.0
439.36395	76.0
441.35565	21.0
443.30252	17.0
443.39166	32.0
446.33185	25.0
449.30606	31.0
454.34375	46.0
459.2821	27.0
459.31418	32.0
463.18423	24.0
466.36127	19.0
467.35751	30.0
467.40475	26.0
468.39743	36.0
471.38199	28.0
475.37415	51.0
476.38107	47.0
483.27017	37.0
483.36554	46.0
483.40054	24.0
484.31387	27.0
485.25189	23.0
485.34949	56.0
485.41202	35.0
485.51627	21.0
486.37009	57.0
492.74829	25.0
502.38083	26.0
503.39771	74.0
504.37869	20.0
504.41812	75.0
505.41592	29.0
515.96564	24.0
519.30896	21.0
519.40906	62.0
520.40833	23.0
520.67511	29.0
521.16437	50.0
521.3186	47.0
521.36639	74.0
521.42059	1092.0
521.69043	33.0
521.80322	24.0
522.33765	29.0
522.42749	360.0
523.29059	32.0
523.33307	47.0
523.42682	139.0
524.33337	22.0
540.25482	22.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009ITT
PEPMASS=521.42032
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 86.1098; sirius atomic difference: 6C, 14H; buddy atomic difference: 6C, 14H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009ITT
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009ITT
SCANS=3148
ADDUCT=[M+H]+
EXACTMASS=520.41301975
FORMULA=N/A
SPLASH=splash10-00dj-0356590000-ae74917844dcc91c444e
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
77.00645	21.0
80.94521	25.0
95.0844	30.0
109.09432	40.0
123.11519	32.0
135.11549	22.0
137.0979	32.0
139.11322	40.0
140.11516	34.0
149.13623	31.0
151.14302	26.0
153.09451	26.0
159.11613	34.0
171.10612	46.0
189.12061	22.0
189.16167	123.0
191.03647	28.0
201.16602	31.0
203.14348	29.0
205.18965	26.0
206.15788	26.0
207.13808	28.0
207.17444	169.0
221.15573	37.0
221.18684	28.0
225.15868	38.0
225.18535	23.0
226.03824	26.0
229.12573	27.0
229.18982	27.0
232.03607	38.0
233.19734	45.0
237.10841	41.0
241.12448	31.0
253.17865	25.0
260.47696	30.0
261.15073	21.0
263.05368	17.0
277.21289	23.0
279.22876	76.0
280.18411	18.0
298.1662	18.0
298.23743	24.0
303.23511	48.0
307.26312	27.0
329.28055	47.0
330.28806	30.0
332.14691	28.0
342.71695	31.0
343.24866	23.0
345.47717	16.0
347.29663	342.0
348.29294	124.0
349.31039	33.0
355.26544	28.0
357.2695	32.0
363.28232	17.0
371.29346	43.0
373.2612	40.0
377.22903	25.0
379.14386	28.0
382.17612	33.0
389.30975	29.0
404.28452	28.0
405.29681	17.0
420.34998	38.0
420.43314	16.0
421.37222	34.0
437.32651	19.0
439.36606	20.0
442.99783	26.0
445.32779	30.0
452.89639	27.0
455.03992	48.0
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457.37115	42.0
465.34387	26.0
467.35477	30.0
468.39325	29.0
470.32166	19.0
470.36063	39.0
475.2724	20.0
475.39124	20.0
476.2804	22.0
476.37497	18.0
478.69962	22.0
480.30588	31.0
483.25986	22.0
483.38428	17.0
484.30304	20.0
485.41232	64.0
487.18466	28.0
487.3349	55.0
501.26642	34.0
501.38696	24.0
503.3862	46.0
504.133	19.0
504.43625	27.0
505.36353	32.0
519.25665	101.0
519.35529	61.0
520.38037	112.0
520.42383	18.0
521.27802	20.0
521.37341	103.0
521.42065	358.0
522.35956	30.0
522.42352	163.0
522.59308	39.0
523.28119	37.0
523.35687	47.0
523.41608	55.0
525.0459	19.0
525.2522	20.0
525.29993	38.0
835.66943	42.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009ITU
PEPMASS=521.420313
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 86.1098; sirius atomic difference: 4C, 16H; buddy atomic difference: 6C, 14H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009ITU
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009ITU
SCANS=3149
ADDUCT=[M+H]+
EXACTMASS=520.41301271
FORMULA=N/A
SPLASH=splash10-00di-0225290000-4ed7bd875e9ebcdc8326
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
75.42084	46.0
81.06743	22.0
85.06359	38.0
95.08252	62.0
105.07196	37.0
111.08282	24.0
111.11652	63.0
119.08488	23.0
123.11566	54.0
135.11424	26.0
139.07236	44.0
140.90709	27.0
151.10901	56.0
153.0903	57.0
189.16075	61.0
207.17448	64.0
217.16069	45.0
222.18912	25.0
226.99292	34.0
230.89035	24.0
242.1925	27.0
248.07013	27.0
270.87067	31.0
275.17023	38.0
277.08603	38.0
279.22913	38.0
280.23636	16.0
292.22189	28.0
295.08115	30.0
298.21548	24.0
307.26944	40.0
323.25656	43.0
329.284	81.0
332.23599	54.0
333.20496	36.0
341.23093	22.0
344.14142	30.0
345.229	22.0
347.29688	95.0
348.28351	27.0
349.1832	27.0
353.19934	42.0
353.76456	30.0
355.18311	24.0
355.26721	50.0
356.23706	49.0
356.27023	26.0
359.29138	28.0
361.27237	35.0
362.75143	22.0
365.30463	20.0
366.30786	25.0
371.29111	24.0
372.06732	28.0
373.26703	46.0
375.28421	33.0
391.3476	20.0
438.12863	26.0
439.21927	24.0
445.32016	23.0
449.37769	28.0
457.40457	21.0
459.22244	25.0
459.27551	19.0
478.26849	24.0
479.302	29.0
481.68863	31.0
482.38464	17.0
483.33163	30.0
483.38715	22.0
485.37524	47.0
487.34259	28.0
489.33768	19.0
490.37958	41.0
501.38974	21.0
503.41269	114.0
504.38397	26.0
505.38107	35.0
506.38757	32.0
507.35013	27.0
518.19971	22.0
519.38446	30.0
521.42535	589.0
522.12646	20.0
522.42969	273.0
523.12323	33.0
523.22443	21.0
523.3736	90.0
523.42871	90.0
523.61035	43.0
524.43231	20.0
525.44714	29.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009ITV
PEPMASS=521.420392
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 86.1099; sirius atomic difference: 6C, 14H; buddy atomic difference: 6C, 14H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009ITV
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009ITV
SCANS=3150
ADDUCT=[M+H]+
EXACTMASS=520.41309215
FORMULA=N/A
SPLASH=splash10-00di-0334390000-26b106a145efab5315c1
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
76.70935	24.0
91.05151	51.0
97.09898	61.0
105.06814	25.0
107.08496	39.0
109.09731	29.0
111.08416	40.0
121.10279	26.0
123.1168	35.0
133.06129	39.0
133.10249	153.0
137.09953	30.0
139.11496	47.0
143.11386	46.0
145.85284	32.0
161.12274	46.0
164.07787	37.0
165.16136	26.0
167.14926	37.0
174.9913	35.0
176.15181	17.0
189.14651	29.0
190.1657	34.0
192.13597	27.0
197.01247	21.0
207.17566	77.0
208.17976	27.0
209.18179	26.0
215.18022	31.0
221.15768	33.0
223.17526	20.0
225.19014	26.0
233.19214	41.0
239.12744	17.0
239.16272	28.0
245.17299	32.0
249.17972	50.0
249.21996	37.0
252.95656	31.0
257.18387	23.0
258.93707	21.0
261.27283	28.0
265.21643	26.0
268.1879	32.0
273.22427	18.0
279.23242	71.0
280.24002	31.0
282.04086	45.0
291.15341	23.0
291.22876	22.0
293.24127	19.0
301.28903	60.0
305.1412	31.0
307.25162	33.0
311.15738	40.0
316.19489	23.0
327.26819	32.0
328.26843	23.0
329.28247	64.0
330.28717	26.0
332.84253	28.0
335.29346	25.0
337.23572	33.0
338.21265	24.0
341.24161	32.0
343.23297	31.0
345.11755	20.0
345.28436	41.0
347.29483	205.0
348.27103	23.0
348.2995	76.0
349.30099	18.0
353.23917	25.0
359.18988	33.0
365.1402	20.0
371.26486	62.0
373.27237	21.0
373.31192	26.0
377.35358	17.0
387.25665	36.0
389.34412	27.0
390.34671	34.0
391.35565	26.0
403.18759	19.0
404.16986	37.0
415.28302	16.0
417.17401	22.0
418.30569	18.0
421.17624	34.0
423.19226	18.0
429.39758	26.0
439.22647	19.0
440.21039	30.0
441.25781	20.0
443.38086	18.0
457.41986	72.0
460.2001	22.0
462.32791	25.0
465.36682	17.0
466.30441	28.0
467.38846	58.0
477.29593	19.0
483.2489	25.0
483.32285	99.0
485.36749	31.0
485.39911	28.0
486.25757	25.0
488.39047	17.0
494.26227	34.0
501.32791	25.0
501.38498	64.0
503.28165	33.0
503.35855	32.0
503.39932	35.0
504.4256	37.0
505.3255	23.0
507.3696	26.0
514.59113	24.0
517.26062	29.0
518.33575	17.0
518.37231	46.0
519.33411	105.0
519.4173	77.0
519.71368	32.0
520.12006	22.0
520.40247	69.0
520.45477	18.0
520.57172	19.0
521.11176	31.0
521.20093	25.0
521.29175	87.0
521.34613	54.0
521.42413	710.0
522.42572	361.0
523.25134	49.0
523.29205	16.0
523.34656	29.0
523.42517	58.0
523.59247	33.0
524.31189	22.0
540.50348	16.0
616.2951	23.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009ITW
PEPMASS=521.420431
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 86.1099; sirius atomic difference: 6C, 14H; buddy atomic difference: 6C, 14H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009ITW
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009ITW
SCANS=3151
ADDUCT=[M+H]+
EXACTMASS=520.41313109
FORMULA=N/A
SPLASH=splash10-00di-0336590000-08dc921df62790f54140
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
80.94611	28.0
95.08236	67.0
99.07862	30.0
109.10008	36.0
111.07685	28.0
119.0863	24.0
121.09983	20.0
123.11459	57.0
125.09764	29.0
133.10532	27.0
134.29335	39.0
134.92538	29.0
139.11255	36.0
161.09526	45.0
163.11371	36.0
165.12312	27.0
169.10172	36.0
177.12506	27.0
177.62587	24.0
184.97801	36.0
187.149	35.0
189.1665	97.0
190.16713	84.0
193.10646	31.0
194.99405	24.0
201.2614	18.0
207.17448	175.0
208.17986	47.0
220.18372	26.0
223.17026	34.0
225.0358	55.0
247.16624	28.0
271.17816	36.0
274.19281	31.0
277.22647	44.0
279.23514	69.0
283.10394	19.0
286.8205	30.0
289.20776	23.0
289.25705	19.0
291.20374	31.0
292.51324	19.0
299.27237	20.0
300.48254	49.0
303.22607	53.0
306.2558	39.0
311.20483	25.0
311.27899	33.0
317.91135	20.0
327.26321	25.0
327.30508	39.0
329.29044	86.0
333.1752	21.0
333.21347	28.0
333.25598	43.0
335.17862	27.0
339.05481	32.0
340.83255	24.0
345.27841	84.0
346.63281	28.0
346.98288	36.0
347.29596	314.0
348.29633	40.0
349.95493	28.0
355.25961	50.0
365.30234	48.0
369.27551	31.0
369.31943	39.0
389.32693	25.0
390.30164	33.0
391.16467	16.0
391.28687	57.0
399.1796	20.0
401.04852	18.0
403.32269	28.0
405.20532	19.0
409.30679	31.0
411.3598	30.0
421.17026	31.0
423.20053	23.0
429.33273	19.0
434.19662	29.0
436.32458	18.0
437.34055	24.0
445.33182	33.0
457.40125	24.0
458.3945	29.0
463.1524	40.0
464.23669	17.0
464.69162	18.0
465.32358	18.0
465.39111	46.0
467.34314	27.0
467.38318	21.0
469.37598	23.0
471.34573	28.0
471.40829	21.0
475.38168	116.0
476.39621	40.0
477.35867	23.0
479.20938	32.0
480.27997	23.0
481.32922	26.0
482.25681	23.0
483.37622	49.0
485.4006	73.0
486.29364	33.0
486.37006	52.0
488.34491	28.0
500.3699	38.0
501.3912	48.0
503.37451	22.0
503.40424	25.0
504.27444	38.0
504.42532	42.0
518.40857	20.0
519.20087	17.0
519.26373	61.0
519.3443	83.0
519.40985	43.0
520.30627	42.0
520.40173	45.0
521.29144	82.0
521.33569	20.0
521.42249	615.0
521.48376	29.0
522.10846	29.0
522.31567	44.0
522.42218	235.0
522.5965	23.0
523.20667	28.0
523.29291	68.0
523.32642	61.0
523.3631	45.0
523.41907	33.0
523.58844	19.0
524.33008	45.0
524.40509	23.0
525.32422	28.0
525.68054	26.0
537.34027	20.0
567.46198	37.0
795.32605	32.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009ITX
PEPMASS=521.420491
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 86.11; buddy atomic difference: 6C, 14H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009ITX
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009ITX
SCANS=3152
ADDUCT=[M+H]+
EXACTMASS=520.41319063
FORMULA=N/A
SPLASH=splash10-00di-1235290000-c17c43e9a40e59d68d3d
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
81.07062	26.0
90.98051	53.0
97.09923	34.0
123.1231	31.0
139.11247	28.0
145.06696	44.0
147.12277	47.0
149.13255	19.0
179.17627	34.0
181.0602	49.0
207.1693	41.0
208.91902	31.0
216.87762	35.0
218.97621	45.0
222.19127	19.0
228.89362	33.0
246.22314	31.0
258.91351	30.0
261.18283	31.0
279.23111	25.0
285.18369	32.0
291.21313	43.0
303.23834	50.0
311.19504	27.0
312.84747	17.0
323.22916	24.0
327.25281	17.0
327.84259	24.0
329.18848	28.0
329.28741	27.0
333.07275	27.0
344.25293	32.0
346.00928	34.0
346.13376	36.0
347.29086	80.0
348.31274	43.0
374.29553	24.0
379.2778	29.0
389.35272	30.0
395.12781	20.0
409.23041	18.0
435.22552	21.0
439.23804	20.0
450.16666	41.0
466.34045	20.0
469.26959	18.0
475.38492	92.0
478.12595	19.0
485.32162	20.0
487.39886	29.0
503.414	53.0
505.44803	28.0
518.44604	18.0
519.26147	19.0
519.34558	23.0
519.41229	17.0
520.36981	20.0
521.13818	25.0
521.2724	21.0
521.33966	47.0
521.4223	371.0
522.27631	31.0
522.31696	20.0
522.41534	61.0
522.59924	79.0
523.30212	26.0
523.39087	29.0
523.44501	43.0
525.31427	19.0
712.38184	20.0
1022.62457	17.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009ITY
PEPMASS=521.420472
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 86.11; sirius atomic difference: 4C, 16H; buddy atomic difference: 6C, 14H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009ITY
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009ITY
SCANS=3153
ADDUCT=[M+H]+
EXACTMASS=520.41317221
FORMULA=N/A
SPLASH=splash10-00di-0544390000-257204fe2ba7778c4043
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
97.10226	25.0
104.10801	60.0
111.11664	34.0
113.09827	37.0
125.09469	17.0
137.10101	48.0
153.13144	52.0
153.15886	32.0
163.15019	33.0
165.0946	39.0
175.03291	24.0
175.14449	31.0
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183.02769	32.0
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185.12648	63.0
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207.17406	100.0
223.16747	33.0
225.18192	28.0
236.17105	21.0
238.96539	25.0
241.03479	37.0
241.15424	31.0
245.22914	33.0
266.22134	24.0
271.0791	41.0
275.23511	25.0
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297.24219	54.0
301.24353	29.0
304.09766	19.0
329.28253	32.0
337.19818	30.0
339.1832	25.0
339.9097	20.0
345.24423	48.0
345.28256	28.0
347.29236	56.0
348.29388	79.0
349.1687	23.0
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361.27368	31.0
370.28296	26.0
379.9787	20.0
395.1889	24.0
398.34351	35.0
409.29752	17.0
437.19821	24.0
440.15762	33.0
443.81097	17.0
444.86566	16.0
449.37402	24.0
454.28732	34.0
457.38098	32.0
460.08319	17.0
472.22211	33.0
475.37595	21.0
477.40628	36.0
479.29282	26.0
485.35757	22.0
485.40482	21.0
486.36624	52.0
489.32584	28.0
501.39072	17.0
502.40753	26.0
503.40488	31.0
504.345	29.0
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518.38885	31.0
519.26636	32.0
519.33423	22.0
519.4021	40.0
521.27899	25.0
521.34753	60.0
521.42114	341.0
522.35815	115.0
522.42957	43.0
522.59607	28.0
523.30963	35.0
523.3941	24.0
524.36908	135.0
524.56195	35.0
525.38214	20.0
540.42639	32.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009ITZ
PEPMASS=521.420406
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 86.1099; buddy atomic difference: 6C, 14H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009ITZ
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009ITZ
SCANS=3154
ADDUCT=[M+H]+
EXACTMASS=520.41310619
FORMULA=N/A
SPLASH=splash10-00dj-1458690000-581f70ee587b64d9f452
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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525.84662	55.0
720.98981	27.0
757.49054	32.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IU0
PEPMASS=521.420428
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 86.1099; sirius atomic difference: 14H, 4N, 1O; buddy atomic difference: 6C, 14H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IU0
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IU0
SCANS=3155
ADDUCT=[M+H]+
EXACTMASS=520.4131281800001
FORMULA=N/A
SPLASH=splash10-0002-0439460000-77ac0e446cca3718fa79
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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412.02469	28.0
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485.25513	20.0
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487.32184	33.0
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511.00055	34.0
518.87946	20.0
519.37793	51.0
520.36469	20.0
521.27661	23.0
521.42725	70.0
522.5921	23.0
523.5957	24.0
525.34314	39.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IU1
PEPMASS=521.420668
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=36.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 86.1102; sirius atomic difference: 6C, 14H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IU1
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IU1
SCANS=3156
ADDUCT=[M+H]+
EXACTMASS=520.41336829
FORMULA=N/A
SPLASH=splash10-00di-0423190000-f7f8281f5cd985de8c60
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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502.39227	27.0
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503.23868	27.0
503.27219	28.0
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503.47794	27.0
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504.3356	19.0
504.41217	413.0
505.35706	21.0
505.42123	67.0
506.34769	53.0
506.38663	28.0
506.4649	24.0
508.39819	17.0
510.33051	38.0
514.67749	32.0
515.31989	11.0
516.70599	23.0
517.59442	15.0
517.62769	13.0
517.90887	22.0
518.02411	12.0
518.28076	56.0
518.33466	72.0
518.38824	70.0
518.70868	17.0
518.93939	12.0
519.03772	20.0
519.07336	13.0
519.33063	124.0
519.38965	86.0
519.43793	40.0
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520.17731	26.0
520.31207	63.0
520.34521	68.0
520.40723	68.0
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520.75201	23.0
520.81042	43.0
520.883	19.0
521.04974	22.0
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521.21301	28.0
521.31958	489.0
521.42163	12550.0
521.53741	16.0
521.69171	49.0
521.84528	14.0
521.94055	39.0
522.05969	35.0
522.27112	101.0
522.32758	162.0
522.42413	4579.0
522.52704	29.0
522.56921	17.0
522.67255	17.0
522.70557	17.0
522.94305	23.0
523.13824	12.0
523.1676	16.0
523.28351	89.0
523.38373	233.0
523.42505	906.0
523.52844	18.0
523.60181	17.0
523.99121	15.0
524.14832	17.0
524.23401	35.0
524.30164	90.0
524.36865	400.0
524.58563	13.0
524.76355	30.0
524.92078	33.0
525.15942	16.0
525.23608	23.0
525.27832	21.0
525.31433	109.0
525.37476	27.0
525.44006	19.0
525.62347	30.0
525.97687	43.0
526.97186	14.0
527.00531	20.0
531.29425	14.0
535.29236	14.0
539.30713	26.0
539.60529	36.0
542.35706	55.0
559.74182	20.0
562.43225	31.0
608.2937	31.0
703.45709	33.0
738.4848	20.0
867.51636	32.0
878.14337	46.0
880.59369	45.0
1475.72205	24.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IU2
PEPMASS=521.420776
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 86.1103; sirius atomic difference: 6C, 14H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IU2
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IU2
SCANS=3157
ADDUCT=[M+H]+
EXACTMASS=520.413476367188
FORMULA=N/A
SPLASH=splash10-001a-9802000000-8d8d5218a32501caae4f
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
71.08553	5289.7
73.02889	3227.2
73.06501	1651.9
79.008	1750.4
79.05466	4086.0
79.41859	1676.1
80.05408	3839.9
81.06979	9423.8
81.12871	1847.0
83.0854	6029.4
85.10184	2384.7
87.04449	2286.8
89.06001	19719.3
91.05399	3222.9
93.06973	7152.5
95.08544	10465.1
95.09063	1682.1
97.06464	2725.8
97.10093	4098.0
104.3447	1671.8
107.08477	3867.1
108.15643	1663.2
109.1015	5243.5
111.11678	3301.8
115.76151	2058.7
119.08496	4704.1
121.10109	11000.2
133.0858	6940.5
133.10182	4191.7
135.11694	3417.0
139.11119	20840.7
145.10112	2085.4
153.46532	1653.9
155.00964	2097.2
165.09023	2216.0
177.11115	3652.0
189.16229	3432.2
235.20486	3589.9
253.04819	2216.6
279.22885	3212.7
329.28409	2757.2
347.29398	14804.9
365.30786	3230.4
422.86026	2254.7
467.39127	2150.6
485.39624	2618.9
521.41718	8027.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IU3
PEPMASS=521.420523
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 86.11; sirius atomic difference: 6C, 14H; buddy atomic difference: 6C, 14H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IU3
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IU3
SCANS=3158
ADDUCT=[M+H]+
EXACTMASS=520.41322322
FORMULA=N/A
SPLASH=splash10-06rb-1914000000-85309682d25e98b195c6
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
95.08556	145.0
97.09832	79.0
109.10002	117.0
112.05087	96.0
121.10009	78.0
123.11531	106.0
127.07735	90.0
135.11362	99.0
137.09778	108.0
163.14796	199.0
165.16255	82.0
189.16693	142.0
207.17908	166.0
319.3028	87.0
329.2836	104.0
347.29407	248.0
349.16718	79.0
467.39749	88.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IU4
PEPMASS=521.420557
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=50.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 86.1101; sirius atomic difference: 6C, 14H; buddy atomic difference: 6C, 14H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IU4
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IU4
SCANS=3159
ADDUCT=[M+H]+
EXACTMASS=520.413257
FORMULA=N/A
SPLASH=splash10-00dj-2955270000-2a69e50f2f891f85093d
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
79.05284	72.0
81.06953	233.0
83.04576	24.0
83.0675	34.0
83.08456	90.0
85.10101	30.0
87.04079	38.0
89.06048	92.0
93.0678	145.0
95.08494	222.0
97.06522	37.0
97.10065	62.0
98.27152	24.0
102.57051	40.0
107.08466	145.0
109.06541	50.0
109.0983	99.0
110.10149	13.0
111.11849	37.0
115.06217	44.0
117.06792	34.0
119.08402	35.0
120.09204	36.0
121.06762	55.0
121.10047	123.0
122.06241	24.0
123.08315	32.0
123.11668	160.0
124.12389	40.0
125.09403	86.0
125.13111	62.0
128.11584	43.0
130.0452	35.0
131.08722	133.0
132.71825	38.0
132.88539	17.0
133.10316	109.0
133.20224	33.0
133.58795	39.0
135.08124	40.0
135.1172	173.0
137.09593	90.0
137.13144	86.0
139.11208	503.0
139.15257	42.0
140.06244	29.0
140.11839	58.0
141.13213	28.0
141.18008	29.0
143.08598	40.0
145.10022	52.0
146.59543	34.0
149.13135	82.0
150.09695	27.0
151.14708	26.0
155.10411	30.0
159.09633	37.0
159.11816	63.0
161.09093	50.0
161.13452	54.0
163.11772	28.0
163.15393	30.0
165.08459	17.0
166.13014	25.0
166.16626	32.0
169.10272	48.0
170.10809	44.0
171.13698	30.0
175.11246	19.0
175.14723	29.0
177.1124	52.0
177.16838	59.0
181.09254	25.0
182.08246	19.0
183.1286	59.0
184.0688	73.0
187.14334	70.0
189.10043	47.0
189.13686	25.0
189.16528	67.0
190.08376	22.0
193.11865	20.0
194.07947	20.0
198.14217	37.0
201.15906	37.0
203.14639	21.0
205.15985	68.0
205.19501	35.0
206.16264	16.0
206.19638	22.0
207.13158	23.0
207.17267	110.0
208.1739	20.0
209.14835	39.0
217.19844	63.0
218.20969	50.0
219.21156	61.0
222.16145	39.0
222.23262	39.0
223.12848	31.0
223.16856	63.0
225.12215	17.0
227.15991	26.0
227.19693	22.0
229.19891	29.0
230.06154	22.0
231.21513	48.0
232.12993	27.0
232.21347	31.0
233.20535	40.0
234.21893	36.0
235.20964	110.0
236.21674	37.0
239.1613	25.0
242.1963	27.0
243.16275	50.0
245.23058	23.0
248.14868	23.0
249.18813	65.0
249.22006	25.0
250.18628	31.0
251.19565	71.0
251.24258	37.0
252.1935	33.0
253.06836	13.0
253.22307	34.0
255.22929	14.0
259.17239	36.0
260.55646	17.0
261.22266	35.0
261.25812	43.0
262.15247	36.0
262.18793	35.0
262.92969	17.0
263.20911	40.0
263.24155	49.0
264.23578	24.0
267.1767	11.0
269.18625	43.0
269.21127	37.0
270.19882	21.0
273.18964	34.0
277.20377	20.0
279.23553	142.0
281.18552	23.0
281.22665	45.0
283.2605	87.0
285.19162	17.0
285.2132	19.0
288.069	20.0
289.25751	20.0
290.21832	17.0
292.22723	29.0
297.2449	28.0
297.25876	35.0
301.25104	21.0
301.29828	24.0
311.14069	31.0
311.27466	29.0
313.73438	36.0
319.25943	44.0
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321.2804	15.0
323.28049	22.0
325.29092	31.0
327.27039	37.0
329.28671	129.0
331.25067	26.0
334.21753	23.0
341.28427	30.0
341.32382	28.0
342.2515	21.0
343.26431	24.0
344.75372	36.0
344.88553	32.0
345.2923	62.0
346.54831	11.0
347.29605	626.0
348.2933	101.0
349.29446	42.0
355.29614	24.0
356.26389	25.0
357.27313	36.0
359.25491	29.0
359.2952	71.0
363.32465	30.0
365.30273	240.0
369.25052	28.0
370.28317	20.0
373.27097	38.0
373.31488	33.0
375.2926	33.0
375.32843	27.0
377.35046	29.0
379.2739	43.0
379.31265	15.0
381.26517	32.0
385.3118	28.0
387.31366	16.0
389.27347	35.0
389.31485	38.0
390.35043	18.0
393.25815	30.0
397.30756	20.0
399.29279	49.0
401.30872	33.0
401.35416	15.0
402.29953	22.0
403.2782	58.0
403.35263	32.0
404.2923	27.0
407.31854	114.0
409.29596	21.0
416.25232	24.0
444.23605	44.0
446.33414	20.0
457.40396	72.0
459.27792	53.0
460.39581	39.0
461.34158	35.0
461.38162	51.0
463.30899	33.0
464.30283	35.0
465.32965	20.0
466.0087	14.0
467.39154	82.0
482.37244	58.0
483.37173	25.0
485.35776	61.0
485.40359	86.0
487.36383	27.0
500.40372	36.0
501.3988	58.0
503.4075	146.0
504.41064	62.0
505.4111	22.0
515.31323	32.0
518.13428	15.0
518.24426	35.0
518.34991	81.0
518.38641	60.0
519.29218	16.0
519.34192	79.0
519.40045	77.0
520.33966	45.0
520.39728	56.0
520.46381	16.0
520.80884	33.0
520.90399	24.0
521.29694	23.0
521.33636	133.0
521.42194	794.0
521.50647	28.0
521.70184	11.0
521.81171	20.0
522.42615	122.0
522.92926	15.0
523.27185	67.0
523.32208	551.0
523.40759	25.0
523.49713	22.0
523.73645	17.0
524.04395	12.0
524.26562	18.0
524.31299	41.0
524.3609	132.0
525.27307	31.0
525.32684	37.0
525.37787	70.0
526.25269	21.0
531.27612	16.0
531.52637	11.0
544.97357	14.0
602.01379	58.0
625.43726	18.0
670.39575	32.0
689.38678	26.0
761.37091	32.0
773.48608	23.0
824.57874	21.0
878.52136	14.0
887.84961	36.0
904.57495	11.0
925.63934	35.0
1570.21826	22.0
1965.24304	11.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IU5
PEPMASS=521.420568
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 86.1101; sirius atomic difference: -4C, 10H, 1B, 7N, 1O; buddy atomic difference: 6C, 14H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IU5
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IU5
SCANS=3160
ADDUCT=[M+H]+
EXACTMASS=520.41326843
FORMULA=N/A
SPLASH=splash10-00fs-0535790000-fb0f7524c3f0f2b8071a
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
89.05228	29.0
111.11601	26.0
115.07455	37.0
119.08182	29.0
121.10362	39.0
123.11823	32.0
131.08383	20.0
137.0941	31.0
139.07381	29.0
147.11911	32.0
148.11702	48.0
149.13409	64.0
151.10513	34.0
155.08423	30.0
156.89313	28.0
163.0788	19.0
167.03708	26.0
174.14029	20.0
204.183	25.0
207.17155	32.0
217.03593	36.0
221.11754	24.0
221.15141	20.0
221.1956	46.0
231.17213	27.0
276.12927	38.0
277.21655	26.0
299.84161	35.0
301.10568	19.0
303.09738	24.0
311.27356	49.0
323.2363	33.0
327.1922	24.0
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344.89404	27.0
347.28986	123.0
363.29135	26.0
365.31015	18.0
367.04236	39.0
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369.32321	42.0
387.28455	25.0
387.32162	23.0
388.29047	26.0
389.27097	26.0
389.33862	24.0
401.34299	20.0
411.1947	32.0
413.3269	27.0
415.31326	17.0
422.34418	36.0
441.38361	31.0
442.22037	41.0
447.35678	36.0
449.28729	22.0
450.33765	27.0
459.36868	40.0
467.35681	48.0
477.25406	19.0
477.40405	54.0
481.31036	22.0
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483.00476	33.0
485.24268	25.0
485.40506	32.0
486.38089	29.0
487.34988	55.0
489.39044	24.0
501.27075	21.0
501.39822	42.0
503.40256	28.0
507.39999	26.0
519.36285	18.0
519.41028	16.0
520.28265	18.0
520.35797	18.0
520.40863	16.0
521.27594	47.0
521.35065	18.0
521.41864	199.0
522.24072	28.0
522.336	26.0
522.42621	28.0
522.59515	18.0
523.27795	42.0
523.3092	33.0
523.36047	20.0
523.43225	19.0
524.29486	32.0
524.35535	28.0
525.34454	97.0
525.48364	23.0
541.3407	24.0
708.95593	32.0
774.49017	19.0
853.54352	23.0
871.58655	17.0
1460.01562	31.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IU6
PEPMASS=521.420583
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 86.1101; sirius atomic difference: -4C, 10H, 1B, 7N, 1O; buddy atomic difference: 6C, 14H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IU6
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IU6
SCANS=3161
ADDUCT=[M+H]+
EXACTMASS=520.41328318
FORMULA=N/A
SPLASH=splash10-00di-1438390000-920b22b4956d87b57bc8
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
90.97263	34.0
99.08093	33.0
109.09727	43.0
125.0939	30.0
167.10472	28.0
179.30962	38.0
180.08345	33.0
180.89101	21.0
189.16299	30.0
207.16667	23.0
208.18257	30.0
219.12733	27.0
229.15475	32.0
232.15024	25.0
239.11421	29.0
268.76895	17.0
316.15335	22.0
317.22363	37.0
320.78427	17.0
322.33835	36.0
329.28461	52.0
330.91794	34.0
331.26617	27.0
343.21249	34.0
345.92032	16.0
347.29065	19.0
347.87772	16.0
348.30118	29.0
380.29443	34.0
383.22412	23.0
393.1853	27.0
420.798	29.0
423.3042	20.0
435.24991	25.0
447.1424	27.0
461.36142	29.0
463.12173	21.0
483.26675	47.0
504.43607	31.0
505.40625	23.0
519.3844	29.0
520.34106	25.0
521.34918	20.0
521.41547	88.0
521.46606	29.0
522.29187	18.0
522.37024	23.0
522.42334	72.0
522.94531	36.0
523.41412	36.0
524.44513	22.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IU7
PEPMASS=521.420538
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 86.11; sirius atomic difference: 6C, 14H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IU7
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IU7
SCANS=3162
ADDUCT=[M+H]+
EXACTMASS=520.41323765
FORMULA=N/A
SPLASH=splash10-00di-0446490000-bc3ff71b69005338caac
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
97.06612	28.0
97.104	35.0
105.06936	28.0
110.9501	26.0
111.11798	106.0
112.12201	31.0
113.06022	35.0
119.08852	89.0
121.10918	42.0
123.08015	26.0
123.1183	94.0
125.09743	24.0
127.07686	40.0
130.05078	30.0
130.42474	33.0
131.08708	35.0
133.10281	55.0
135.11589	50.0
137.13411	39.0
141.13113	39.0
142.09317	34.0
143.08792	25.0
143.10507	24.0
147.11992	60.0
149.09506	22.0
151.10959	150.0
153.09097	39.0
155.1107	38.0
163.14969	105.0
163.21109	26.0
166.17232	29.0
169.11983	27.0
171.11684	28.0
175.15257	60.0
177.1315	31.0
178.16588	33.0
179.10707	32.0
187.15401	33.0
189.10889	19.0
189.164	105.0
190.16701	107.0
191.17953	37.0
193.119	35.0
198.13353	34.0
199.02173	39.0
199.15157	32.0
203.10672	18.0
205.16019	21.0
205.19444	19.0
206.85001	41.0
207.13705	32.0
207.17601	292.0
208.17836	83.0
215.17427	36.0
217.19557	35.0
218.16203	31.0
218.20525	35.0
220.0536	30.0
221.15482	33.0
223.14865	39.0
225.18721	57.0
229.16696	37.0
233.06802	34.0
233.18869	25.0
233.22691	27.0
235.16519	61.0
236.17532	77.0
239.12657	59.0
240.12836	29.0
241.20035	18.0
243.20952	40.0
244.10844	28.0
245.2292	29.0
247.20349	28.0
247.22894	32.0
249.18427	19.0
249.2198	24.0
250.18294	26.0
252.15668	41.0
253.38243	39.0
257.19403	24.0
261.146	32.0
261.22055	71.0
263.19507	22.0
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274.18787	43.0
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288.19168	19.0
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313.21136	48.0
313.2598	45.0
314.25867	23.0
315.26923	32.0
318.22232	35.0
320.29697	29.0
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327.27313	57.0
328.27628	33.0
329.27997	97.0
330.27704	24.0
331.15247	27.0
332.19403	22.0
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341.24966	34.0
343.22595	67.0
345.27966	63.0
345.88623	29.0
346.27713	77.0
346.97723	34.0
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347.29312	598.0
348.2403	29.0
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379.26562	28.0
380.27875	41.0
383.33466	18.0
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387.28506	25.0
389.3158	16.0
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393.29059	34.0
397.20526	16.0
403.3161	23.0
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408.27841	27.0
411.33774	34.0
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419.19189	24.0
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425.34497	19.0
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458.34406	30.0
458.40793	33.0
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459.30539	28.0
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460.41553	19.0
463.0209	23.0
465.29742	26.0
465.36578	19.0
465.40601	45.0
467.35721	61.0
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475.21198	30.0
475.37076	65.0
477.40643	22.0
479.35928	41.0
479.4007	25.0
481.29434	55.0
483.25595	35.0
483.31573	55.0
483.38324	76.0
485.35657	55.0
485.39734	104.0
485.61978	24.0
486.3266	19.0
486.37106	39.0
486.40591	29.0
488.37714	34.0
495.37485	39.0
495.7428	17.0
499.36456	42.0
501.38672	75.0
503.41315	225.0
504.38437	53.0
505.20999	22.0
505.42181	21.0
506.42368	28.0
507.28784	17.0
507.36261	17.0
518.35254	18.0
519.35803	162.0
519.40625	322.0
520.37018	110.0
520.41095	58.0
521.23663	24.0
521.27649	73.0
521.34186	156.0
521.41815	1819.0
521.67456	22.0
522.24329	27.0
522.28131	23.0
522.4245	692.0
523.3338	47.0
523.42059	212.0
523.47211	19.0
524.26819	16.0
525.28101	22.0
525.39319	45.0
525.42267	57.0
541.35522	24.0
770.82288	28.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IU8
PEPMASS=521.420556
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 86.1101; sirius atomic difference: 4C, 16H; buddy atomic difference: 6C, 14H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IU8
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IU8
SCANS=3163
ADDUCT=[M+H]+
EXACTMASS=520.41325626
FORMULA=N/A
SPLASH=splash10-00di-1368890000-d52fd41e63fb4aac22f3
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
83.08931	63.0
85.0683	51.0
97.06712	16.0
105.07512	27.0
111.12041	32.0
137.09943	36.0
155.01683	33.0
177.16029	34.0
189.16335	66.0
190.99675	31.0
203.17673	39.0
207.18056	44.0
217.19867	22.0
221.01308	36.0
223.15929	39.0
243.21031	34.0
246.0862	38.0
265.21814	18.0
277.22064	35.0
279.23825	69.0
289.18143	23.0
291.18628	41.0
294.25098	35.0
294.78543	24.0
309.19565	46.0
321.23685	27.0
322.06351	25.0
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332.2308	33.0
337.15625	20.0
343.19281	28.0
343.29642	19.0
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347.29416	177.0
350.15961	37.0
350.23813	18.0
373.27988	21.0
379.2327	23.0
379.26373	22.0
382.75729	31.0
387.03329	35.0
390.86447	24.0
411.31073	25.0
412.1619	24.0
421.33307	29.0
431.01404	30.0
437.34427	24.0
441.19794	17.0
449.2579	33.0
449.38995	35.0
453.16638	27.0
455.2822	31.0
457.26926	19.0
457.33749	26.0
465.30389	17.0
467.3989	32.0
468.40271	23.0
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471.72107	22.0
473.32104	33.0
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475.37949	18.0
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483.29913	17.0
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485.11627	17.0
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519.84607	50.0
521.31024	36.0
521.41974	216.0
522.42743	121.0
523.2998	33.0
523.422	66.0
542.4718	22.0
569.37292	20.0
890.94019	32.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IU9
PEPMASS=521.420671
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 86.1102; sirius atomic difference: 6C, 14H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IU9
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IU9
SCANS=3164
ADDUCT=[M+H]+
EXACTMASS=520.4133709856881
FORMULA=N/A
SPLASH=splash10-00di-2433190000-8ec5d2985ea73dd33776
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=N/A
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
55.05309	13.0
69.07374	26.0
95.08393	13.0
104.10607	13.0
107.0815	13.0
109.10365	13.0
145.10049	13.0
163.14925	13.0
184.07368	13.0
189.15799	13.0
207.17613	13.0
249.18381	13.0
277.2132	13.0
279.22998	26.0
294.31238	13.0
329.28928	13.0
347.29413	40.0
387.33081	13.0
391.26596	13.0
467.388	26.0
485.38858	13.0
503.4028	13.0
521.34198	26.0
521.4162	119.0
521.43878	26.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IUA
PEPMASS=521.420691
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 86.1102; sirius atomic difference: 6C, 14H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IUA
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IUA
SCANS=3165
ADDUCT=[M+H]+
EXACTMASS=520.4133914042241
FORMULA=N/A
SPLASH=splash10-0592-3946840000-ca8dadb4ab659e1ccd09
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=N/A
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
59.04762	9.0
69.06754	9.0
81.07226	18.0
89.05859	9.0
95.08364	9.0
97.10102	26.0
101.09843	9.0
104.10869	18.0
109.10487	26.0
121.09981	18.0
133.09695	9.0
139.108	9.0
147.12013	18.0
161.12575	9.0
174.1277	35.0
175.12819	9.0
177.11143	9.0
184.07172	18.0
189.16379	9.0
207.02574	9.0
207.1721	26.0
215.17696	9.0
221.18564	9.0
277.21115	9.0
279.20667	9.0
281.04828	9.0
283.24295	9.0
293.24023	9.0
311.27042	18.0
319.29858	9.0
329.2872	18.0
341.2746	9.0
347.29468	79.0
355.26315	9.0
383.28903	9.0
407.31458	35.0
415.31265	18.0
439.34402	9.0
451.16452	44.0
467.3494	18.0
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475.37784	9.0
485.35861	18.0
485.4053	18.0
503.3248	9.0
503.36282	9.0
503.40402	9.0
521.33685	26.0
521.41107	35.0
521.44006	9.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IUB
PEPMASS=521.420658
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 86.1102; sirius atomic difference: 6C, 14H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IUB
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IUB
SCANS=3166
ADDUCT=[M+H]+
EXACTMASS=520.41335837
FORMULA=N/A
SPLASH=splash10-00di-0376490000-d1b08c42d230a97bba7b
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
83.0853	33.0
97.10893	41.0
111.04745	33.0
111.08225	42.0
111.11867	41.0
119.09204	57.0
121.10044	39.0
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125.09835	33.0
139.07603	34.0
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143.11264	29.0
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173.13422	33.0
177.16792	51.0
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190.0334	38.0
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205.19244	32.0
207.17331	143.0
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218.20277	31.0
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225.16428	34.0
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280.23477	71.0
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298.2435	21.0
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315.23557	59.0
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358.23138	25.0
361.1969	17.0
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367.2702	45.0
374.28036	24.0
377.27335	28.0
391.27792	39.0
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403.25314	28.0
405.29675	17.0
407.29184	38.0
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418.06519	30.0
419.3017	21.0
445.27255	20.0
446.32944	23.0
446.39279	24.0
456.99091	19.0
461.26492	29.0
464.31882	25.0
465.32358	25.0
465.37701	20.0
467.37564	59.0
468.3992	42.0
475.39148	97.0
476.37363	37.0
483.31973	27.0
485.35086	62.0
485.39584	33.0
486.38571	27.0
489.41248	25.0
494.8858	23.0
501.39246	45.0
503.41095	125.0
504.04602	29.0
517.24683	32.0
517.31183	21.0
519.40417	75.0
520.40015	37.0
520.74298	35.0
521.27545	48.0
521.34027	56.0
521.41925	651.0
521.7536	23.0
522.42517	300.0
522.60242	37.0
523.42609	81.0
523.51709	20.0
524.4082	35.0
525.31848	72.0
923.54901	29.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IUC
PEPMASS=521.420621
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 86.1101; buddy atomic difference: 6C, 14H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IUC
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IUC
SCANS=3167
ADDUCT=[M+H]+
EXACTMASS=520.4133213700001
FORMULA=N/A
SPLASH=splash10-00di-0216490000-111b8b116be95dd25261
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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483.3139	33.0
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523.43231	39.0
524.23138	24.0
525.36444	22.0
539.31287	16.0
539.349	40.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IUD
PEPMASS=521.420603
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 86.1101; sirius atomic difference: 6C, 14H; buddy atomic difference: 6C, 14H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IUD
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IUD
SCANS=3168
ADDUCT=[M+H]+
EXACTMASS=520.41330279
FORMULA=N/A
SPLASH=splash10-01ba-0346490000-e0daf495fd1499a96d1a
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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518.2948	33.0
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520.315	31.0
520.37842	42.0
521.04321	41.0
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522.24365	17.0
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522.41718	45.0
522.60388	39.0
523.30322	34.0
523.35052	29.0
523.42639	40.0
526.41699	22.0
539.1712	32.0
539.34412	39.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IUE
PEPMASS=521.420696
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 86.1102; sirius atomic difference: 6C, 14H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IUE
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IUE
SCANS=3169
ADDUCT=[M+H]+
EXACTMASS=520.41339572
FORMULA=N/A
SPLASH=splash10-00di-0222290000-4b7bad4ed49dcf1dc5f8
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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752.99603	32.0
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773.99268	36.0
775.51172	35.0
825.55157	47.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IUF
PEPMASS=521.420609
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 86.1101; sirius atomic difference: 6C, 14H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IUF
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IUF
SCANS=3170
ADDUCT=[M+H]+
EXACTMASS=520.413309012727
FORMULA=N/A
SPLASH=splash10-00di-2954360000-b1c41d4cafa6d3502f97
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
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46.06637	257.8
46.09469	16.0
55.05434	326.7
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62.79847	13.1
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69.07055	444.6
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88.13305	18.2
90.97856	82.6
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93.06844	207.2
93.11157	11.2
93.58506	42.1
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104.10541	661.9
104.1449	35.3
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105.11072	69.4
107.08576	79.2
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111.04414	900.3
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111.62467	45.4
113.0612	126.1
113.09134	56.1
117.29053	35.9
119.0835	83.8
121.10225	127.0
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127.11222	114.8
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133.10161	588.2
133.15526	15.4
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135.11775	420.2
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139.10855	314.9
141.1263	378.2
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394.32526	42.0
397.30743	48.5
401.29724	39.8
401.34073	234.8
405.29492	131.0
405.34082	11.2
406.02591	26.9
406.20807	22.3
406.30713	47.0
407.3154	296.3
407.35855	12.0
408.3158	149.2
411.3063	38.2
414.78976	39.2
415.28632	71.1
415.31665	26.6
419.35172	243.1
419.44836	6.2
420.91357	41.2
421.27975	40.3
429.33749	89.6
433.32654	88.2
434.29623	85.4
435.83496	139.5
435.91693	10.1
439.34949	76.9
439.39426	74.3
440.064	16.2
440.22629	9.0
441.38718	25.0
447.34	40.1
447.39117	60.0
449.36987	308.1
451.29471	108.4
451.35724	11.0
452.9202	136.8
457.26089	86.7
457.40289	261.2
457.4826	10.1
459.36023	55.4
461.3714	42.0
462.23898	98.0
465.37717	36.0
467.30441	52.0
467.38617	916.9
468.3374	15.8
468.38654	77.1
469.42291	42.8
474.05881	27.0
475.06638	13.1
475.28619	26.2
475.35657	90.4
485.23087	75.3
485.2684	94.3
485.39584	1275.0
485.68356	33.0
486.33252	51.2
486.37112	93.3
486.39996	139.8
486.49631	6.1
489.14618	27.2
489.35406	58.0
492.62399	16.5
493.94235	34.7
496.74435	121.4
503.27884	93.6
503.33017	29.1
503.40765	2944.8
503.90112	48.7
504.21286	47.4
504.34546	51.6
504.39789	25.2
504.62735	5.3
521.27917	193.0
521.38922	6127.4
521.5636	7.4
521.65686	20.1
521.72046	7.0
521.76569	19.2
521.83105	68.7
521.8858	11.6
522.00165	61.0
522.11914	56.4
522.16895	109.0
522.23358	41.5
522.38367	623.7
522.41595	387.8
522.53101	6.1
522.57867	37.0
522.62903	39.1
522.68945	18.0
522.89532	40.9
523.05176	13.1
523.08759	21.2
523.17529	9.3
523.47876	101.6
524.11011	5.6
524.79901	16.0
528.54999	32.3
548.23358	102.4
548.3111	5.0
789.95123	11.1
831.00433	16.4
860.4754	72.3
885.276	64.2
1027.65942	62.1
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IUG
PEPMASS=521.420609
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 86.1101; sirius atomic difference: 6C, 14H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IUG
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IUG
SCANS=3171
ADDUCT=[M+H]+
EXACTMASS=520.413309012727
FORMULA=N/A
SPLASH=splash10-0fk9-5967580000-c7f93531e8fd470cba63
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
33.77053	12.2
55.01766	111.2
55.05393	209.7
57.07009	110.8
59.04887	579.9
59.08257	19.3
67.05396	265.8
69.06938	190.7
71.04971	271.4
71.08754	269.1
77.03854	190.9
79.05433	63.6
81.02801	35.0
81.06994	791.0
83.08566	306.1
86.0949	114.3
87.04318	129.8
89.0593	47.2
91.03876	20.5
91.05185	119.0
91.07026	67.4
93.06995	300.4
94.07232	31.1
95.05091	16.0
95.08573	407.9
95.11534	21.0
95.38354	75.2
96.08903	110.7
97.06496	104.8
97.10098	608.8
98.10348	130.6
98.12379	14.1
99.07816	261.4
100.11088	133.4
101.0604	377.6
101.10471	11.1
103.06048	78.0
103.09332	37.3
105.10886	12.0
109.10121	996.0
109.66803	11.4
110.10575	145.6
111.04449	341.6
111.08051	157.0
111.11589	351.0
111.53617	35.1
115.03798	298.3
115.11493	30.0
117.09261	67.1
121.09737	67.3
123.08117	135.1
123.11669	424.0
125.0976	148.1
126.73062	9.6
129.05548	208.4
129.60963	10.7
131.08647	205.7
133.10092	221.7
136.11716	39.0
137.09399	140.2
137.13322	283.7
139.07048	56.0
141.09135	14.0
143.10191	32.3
145.0997	69.9
147.06425	48.0
147.11488	50.0
149.09624	127.4
153.09291	65.8
153.40215	19.3
155.10074	61.1
155.14389	58.7
156.08804	89.8
161.12965	84.0
163.10875	71.0
163.159	26.6
164.11331	141.8
164.15839	5.0
165.09081	194.4
165.14008	5.4
167.10799	352.5
167.14841	23.0
171.10989	70.1
172.11362	205.0
173.13193	185.9
173.15297	178.8
175.131	20.7
175.2746	9.4
177.12224	18.5
178.13486	49.8
179.17245	15.0
180.14314	49.3
181.12202	64.5
182.11777	53.7
184.07338	1325.7
184.69865	59.0
185.07614	34.1
185.14771	62.4
187.15051	124.4
189.16231	78.0
191.14406	87.3
191.17657	47.9
191.50316	32.1
192.17632	22.4
193.15376	61.9
195.14233	105.6
197.42149	98.5
199.14372	52.1
203.14722	103.6
204.16681	15.2
204.94022	96.5
205.19046	85.0
205.2253	12.1
207.1335	101.1
217.19183	184.3
217.23737	11.0
221.08861	65.0
221.14729	138.0
221.19286	127.5
221.58232	34.2
223.1689	293.7
223.19955	56.9
225.16628	96.1
232.92926	44.0
233.18962	58.0
235.14297	111.9
235.16431	80.3
235.20444	91.6
237.18327	79.2
239.15924	90.1
239.29874	37.6
240.1615	398.0
240.89099	8.8
241.13527	112.5
241.16431	132.0
242.19359	72.0
243.12747	104.4
243.17087	50.5
244.21169	219.2
244.27698	5.0
245.22267	165.0
247.24039	14.0
249.18037	76.1
249.21555	71.3
251.19952	324.1
252.19797	178.2
252.24019	8.1
252.44453	22.7
253.02501	15.0
253.20207	15.5
255.19861	71.7
257.13394	204.2
259.16321	40.6
259.19705	13.6
259.2355	89.5
260.17032	94.2
261.14551	190.3
261.18362	37.6
261.22543	86.1
261.82022	62.0
263.19769	130.0
263.24091	165.4
264.23987	145.4
265.21597	220.2
265.25073	42.0
265.27811	12.1
266.21442	39.0
266.70789	8.3
267.19559	41.8
269.22147	43.4
271.1629	127.8
273.1824	56.5
275.73358	26.1
277.28412	55.5
277.44553	12.2
278.21658	74.0
279.23251	268.5
282.0463	39.6
282.18994	42.2
285.18463	13.6
287.22162	27.6
287.27194	149.0
289.07092	36.4
289.17609	109.3
290.20102	148.7
292.23474	9.1
293.24307	90.4
301.27875	77.2
303.23849	8.3
303.26462	26.9
303.96014	23.0
305.23795	311.1
305.29846	14.4
310.26834	96.0
315.31155	26.0
317.47592	62.0
319.21368	48.0
319.28864	100.9
320.26807	54.5
321.27936	36.0
323.25543	991.1
323.82663	28.6
324.06543	13.2
324.25034	43.8
326.89496	42.2
327.2601	36.7
329.28247	93.2
331.29504	117.7
331.33633	21.0
333.23828	75.3
333.27707	73.4
334.28101	16.6
335.25854	103.3
335.29123	97.2
337.25412	167.3
337.3006	16.0
338.29163	89.8
339.29538	17.2
340.32214	70.7
341.44168	21.0
342.24957	84.1
343.297	14.3
344.25949	65.0
344.27988	15.3
347.29361	313.6
349.30496	288.0
349.37082	7.3
350.30551	154.6
351.29724	126.4
355.25647	81.3
356.26303	226.7
356.32599	12.0
357.35086	49.4
359.29303	74.1
361.31674	107.2
363.28214	36.8
365.26825	74.9
369.27411	100.5
369.30936	117.0
369.3432	12.1
369.72766	9.0
370.28796	180.9
371.23672	66.3
371.29077	148.4
371.32953	102.0
372.99835	50.8
373.27921	27.0
373.29779	33.2
373.35608	12.1
375.36423	258.7
375.45209	7.9
378.2706	14.0
380.28195	40.6
383.22787	72.2
384.28058	81.7
385.34415	153.7
387.29227	12.0
388.32294	122.1
389.29642	112.8
389.34	43.7
390.38495	30.2
391.32001	43.1
391.35846	762.4
391.65714	35.2
392.10828	49.4
392.27658	129.3
392.35175	164.7
392.41949	16.2
393.29794	54.3
394.24811	24.1
394.31189	59.7
395.33356	55.0
396.10577	100.8
396.28226	60.9
401.5466	19.2
403.3465	17.4
405.29779	55.4
405.33362	101.2
405.37057	511.5
406.29205	85.0
407.13358	35.2
407.31155	332.0
411.52521	10.7
419.17126	10.3
419.22061	59.6
419.31943	26.4
420.31793	51.1
428.35477	55.5
433.32193	133.8
434.33035	107.2
439.28555	24.1
439.39398	36.1
441.27557	62.2
443.38321	181.5
449.36719	112.2
450.37976	60.6
454.41394	55.1
456.03854	16.5
457.40399	372.4
457.48038	10.0
458.41113	19.1
459.37177	20.6
462.30554	65.0
462.36752	49.6
464.38669	22.3
467.3385	98.5
467.38287	711.8
467.64545	12.7
468.39688	278.1
469.39856	40.1
471.37567	91.7
471.42087	62.4
473.33218	22.3
475.34106	134.3
475.40814	105.3
476.18234	56.7
479.31262	55.3
485.29282	46.3
485.39606	917.7
486.35059	114.1
486.39569	492.1
486.68188	30.2
489.26941	113.0
503.40784	1666.3
503.44296	731.3
503.72366	27.8
503.77524	19.8
503.853	13.2
504.34113	98.9
504.40833	853.2
504.49622	45.1
504.76672	11.3
504.85297	30.3
505.16571	79.3
505.25208	13.0
505.67343	21.0
510.32922	20.1
520.99786	19.3
521.35834	508.7
521.41681	4111.3
521.62488	12.2
521.65686	10.1
521.72839	24.2
521.84003	7.3
521.93494	13.0
521.96002	24.4
522.20483	21.4
522.25879	52.7
522.28198	57.7
522.36176	161.5
522.42023	602.7
522.63495	35.4
522.85602	25.8
522.97302	18.0
523.10345	55.5
562.40063	24.5
599.25568	12.0
601.43292	37.8
634.3949	116.8
677.46851	64.0
679.46997	48.0
728.21289	15.3
737.49976	195.6
738.51721	48.2
775.76239	108.5
795.5423	136.3
796.55334	23.0
833.58954	56.5
852.59137	32.4
853.57367	146.1
894.09302	43.3
906.08246	30.5
1088.78845	42.0
1123.63525	14.9
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IUH
PEPMASS=521.420754
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 86.1103; sirius atomic difference: 6C, 14H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IUH
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IUH
SCANS=3172
ADDUCT=[M+H]+
EXACTMASS=520.413453791419
FORMULA=N/A
SPLASH=splash10-00dj-2923170000-7e71fccd1c01a843fc36
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=N/A
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
69.07269	40.0
95.08414	26.0
97.10012	26.0
109.09948	26.0
111.07649	13.0
121.09878	13.0
123.07775	13.0
123.11536	26.0
133.10239	26.0
137.09341	13.0
139.11354	13.0
147.11725	13.0
149.12857	13.0
163.14789	13.0
165.16029	13.0
175.14931	13.0
179.13853	13.0
184.07228	40.0
189.16046	40.0
207.17267	26.0
279.2308	40.0
295.21298	13.0
319.3067	13.0
329.28516	26.0
331.26431	13.0
337.02209	13.0
347.2926	53.0
373.2652	13.0
457.40591	13.0
467.38956	26.0
485.39331	26.0
503.3696	13.0
503.40445	40.0
521.27924	13.0
521.34375	40.0
521.42438	158.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IUI
PEPMASS=521.420731
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 86.1102; sirius atomic difference: 6C, 14H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IUI
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IUI
SCANS=3173
ADDUCT=[M+H]+
EXACTMASS=520.413430892251
FORMULA=N/A
SPLASH=splash10-05fs-3926060000-8e365e4904b8d6540a9b
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=N/A
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
69.07005	26.0
81.07114	26.0
93.06986	26.0
95.08514	53.0
97.06635	26.0
107.08572	53.0
109.10349	53.0
119.08145	26.0
121.103	26.0
123.08044	26.0
133.08398	26.0
133.1068	26.0
145.10036	26.0
184.07358	53.0
187.1487	26.0
189.15984	26.0
207.17604	53.0
245.22406	26.0
279.2323	26.0
329.28162	53.0
331.26846	26.0
347.29681	158.0
353.28461	26.0
521.35516	26.0
521.42291	237.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IUJ
PEPMASS=521.420728
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 86.1102; sirius atomic difference: 6C, 14H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IUJ
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IUJ
SCANS=3174
ADDUCT=[M+H]+
EXACTMASS=520.4134275600001
FORMULA=N/A
SPLASH=splash10-00di-0214290000-13eeefd013e7e550706f
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
80.94652	38.0
85.10019	38.0
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110.10217	31.0
111.11886	31.0
124.11743	27.0
125.09812	30.0
134.99783	35.0
136.04353	34.0
137.06271	58.0
138.13937	26.0
140.0666	31.0
151.07169	30.0
153.12512	32.0
157.08235	27.0
159.11409	33.0
163.13142	34.0
165.16356	35.0
205.1562	33.0
207.17563	42.0
211.08353	28.0
231.11124	40.0
235.1702	39.0
239.05698	40.0
240.13029	25.0
244.16234	36.0
297.23569	37.0
309.12991	46.0
319.29803	41.0
320.28009	28.0
327.27304	51.0
329.28537	34.0
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330.30566	26.0
330.46899	18.0
332.7464	17.0
335.02228	18.0
337.24338	21.0
341.32486	37.0
343.26678	20.0
345.2803	24.0
347.29419	107.0
348.30234	35.0
355.2287	35.0
368.91843	24.0
374.23346	48.0
375.32193	28.0
381.20871	29.0
386.91873	33.0
391.28836	22.0
393.23392	35.0
403.29926	31.0
414.97546	23.0
429.94339	19.0
434.29385	22.0
435.31357	19.0
449.28305	19.0
459.38959	22.0
467.22461	22.0
468.39142	28.0
474.17917	22.0
479.19363	20.0
482.61655	28.0
483.34442	27.0
484.88165	32.0
485.21979	35.0
485.28409	27.0
485.40042	52.0
486.1662	51.0
487.38086	22.0
488.34879	22.0
501.36298	19.0
502.396	28.0
503.40564	23.0
503.44739	48.0
504.39426	24.0
505.30316	21.0
506.34845	64.0
518.33539	32.0
519.32727	73.0
519.39618	83.0
520.26758	27.0
520.32336	50.0
521.31769	95.0
521.3714	33.0
521.42346	594.0
522.32996	62.0
522.42932	125.0
523.20667	24.0
523.29388	33.0
523.33643	33.0
523.42731	26.0
524.00391	40.0
524.28857	42.0
524.33545	42.0
524.45453	17.0
525.22235	30.0
525.29822	18.0
525.33264	18.0
526.33453	24.0
537.27136	21.0
537.3053	19.0
538.34277	32.0
693.90356	17.0
773.50488	33.0
774.50079	61.0
885.53906	25.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IUK
PEPMASS=521.420745
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 86.1102; sirius atomic difference: 6C, 14H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IUK
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IUK
SCANS=3175
ADDUCT=[M+H]+
EXACTMASS=520.41344521
FORMULA=N/A
SPLASH=splash10-00di-0134590000-55789d67c530d965e104
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
81.07254	48.0
97.10037	41.0
111.11602	18.0
133.0959	47.0
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215.14024	66.0
219.06763	25.0
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239.12561	30.0
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296.20395	41.0
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311.24738	22.0
315.26752	28.0
323.52771	32.0
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340.2514	23.0
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348.3175	22.0
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351.21033	21.0
353.30701	28.0
354.17743	18.0
357.26926	19.0
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361.17477	20.0
363.29465	36.0
364.27957	24.0
365.30377	45.0
370.29816	28.0
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395.1788	21.0
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478.2851	42.0
479.28824	17.0
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486.32211	30.0
487.34274	27.0
492.75143	23.0
495.26813	21.0
495.31314	28.0
496.30554	31.0
497.31906	57.0
499.25037	17.0
501.41132	22.0
503.27032	27.0
503.36691	35.0
503.42499	121.0
504.38867	27.0
505.42783	31.0
505.74185	24.0
519.2865	19.0
519.4054	156.0
520.37933	87.0
520.42938	35.0
521.21497	25.0
521.27411	128.0
521.33636	54.0
521.42078	821.0
522.38464	76.0
522.42175	227.0
523.17712	37.0
523.27087	26.0
523.30835	26.0
523.52179	27.0
523.59161	50.0
524.49384	30.0
525.30096	17.0
525.64838	16.0
751.00391	16.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IUL
PEPMASS=521.420736
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 86.1102) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IUL
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IUL
SCANS=3176
ADDUCT=[M+H]+
EXACTMASS=520.41343598
FORMULA=N/A
SPLASH=splash10-00di-1435490010-441723a7676597e3a71e
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
81.06948	31.0
91.74802	24.0
121.09628	44.0
165.16527	51.0
167.02335	35.0
187.15221	22.0
191.17595	35.0
196.76982	34.0
203.14967	33.0
206.19865	39.0
223.17488	19.0
245.19705	23.0
248.04309	29.0
263.19656	32.0
299.12289	29.0
309.24969	27.0
324.95319	18.0
329.2865	22.0
331.21899	37.0
336.16611	29.0
347.28885	52.0
349.22577	27.0
355.26663	29.0
355.30383	22.0
385.27017	25.0
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405.30722	25.0
421.2323	18.0
423.13931	18.0
433.98978	27.0
455.38754	33.0
456.34821	30.0
459.14984	29.0
485.15384	22.0
498.18515	16.0
503.41422	42.0
518.37616	33.0
519.2937	47.0
520.36389	29.0
521.27209	26.0
521.42706	95.0
522.35962	28.0
522.42389	80.0
522.58356	28.0
523.42767	16.0
524.43512	28.0
539.31012	16.0
885.97443	62.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IUM
PEPMASS=521.420799
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 86.1103; sirius atomic difference: 4C, 16H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IUM
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IUM
SCANS=3177
ADDUCT=[M+H]+
EXACTMASS=520.41349947
FORMULA=N/A
SPLASH=splash10-00di-0233290000-e0700bafae54b963ca29
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
95.0839	68.0
99.04754	42.0
109.10203	37.0
123.11444	36.0
125.09382	33.0
128.95227	35.0
134.10112	27.0
135.11232	28.0
147.11273	39.0
153.13072	39.0
165.16249	26.0
184.69328	42.0
185.14796	31.0
189.15898	60.0
190.16566	66.0
196.00769	28.0
204.92661	46.0
205.19125	18.0
207.16656	62.0
223.17142	43.0
225.17984	30.0
229.0325	35.0
233.0965	20.0
235.1657	22.0
236.01895	32.0
246.19669	34.0
254.35497	49.0
259.15652	29.0
262.21124	42.0
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277.04175	20.0
278.06592	18.0
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524.27258	33.0
525.23419	31.0
525.31372	28.0
526.33466	18.0
778.46729	36.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IUN
PEPMASS=521.420885
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 86.1104; sirius atomic difference: 6C, 14H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IUN
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IUN
SCANS=3178
ADDUCT=[M+H]+
EXACTMASS=520.413584612576
FORMULA=N/A
SPLASH=splash10-00di-1333190000-92abeba7c364ea427ec4
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=N/A
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
69.06875	26.0
139.11133	26.0
184.07169	26.0
189.1618	26.0
207.17407	53.0
279.22543	26.0
329.28192	26.0
347.29453	53.0
467.38577	26.0
521.33655	53.0
521.39783	26.0
521.41718	132.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IUO
PEPMASS=521.420893
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 86.1104; sirius atomic difference: 6C, 14H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IUO
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IUO
SCANS=3179
ADDUCT=[M+H]+
EXACTMASS=520.413593356853
FORMULA=N/A
SPLASH=splash10-066s-9611100000-e9d0e73d8611435df97b
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
55.01834	4134.2
55.05482	1598.6
55.2871	898.5
56.97707	841.6
57.07043	2031.6
60.59314	950.7
62.77513	1173.6
63.57088	1186.8
67.05457	4404.1
69.07024	13867.1
71.08582	1561.5
79.05458	1338.0
81.07005	5411.9
83.08579	2329.7
87.30155	1235.1
91.89465	1668.3
93.06995	2123.2
95.08562	5106.8
97.06482	2597.0
97.10117	2299.6
99.04423	1424.1
107.08551	3130.2
109.06505	1170.7
109.10141	5898.2
111.11692	1871.9
121.10137	5041.9
123.08067	4067.5
123.11685	1746.3
125.13223	1175.4
133.10143	3999.7
133.76874	1295.9
135.117	2501.3
137.09637	2232.0
139.11226	6079.8
189.16464	2422.7
207.1739	1150.0
217.18349	1278.3
217.19498	1579.3
235.20647	1679.2
256.56552	1091.7
279.97583	1175.4
294.50861	1515.0
326.36401	1248.4
329.28464	2058.6
347.29462	7319.9
348.29913	1433.6
400.63901	1414.0
404.41592	1139.7
437.56882	1247.2
446.61148	1577.4
475.26031	1254.1
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IUP
PEPMASS=521.420897
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 86.1104; sirius atomic difference: 6C, 14H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IUP
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IUP
SCANS=3180
ADDUCT=[M+H]+
EXACTMASS=520.41359742
FORMULA=N/A
SPLASH=splash10-0w90-1942240000-654eabb3a3cea0500cd8
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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93.06997	194.0
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109.10186	202.0
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405.37192	85.0
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483.38052	85.0
487.4072	88.0
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504.41644	111.0
505.43085	112.0
519.41266	84.0
520.4057	99.0
522.59314	284.0
523.60791	120.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IUQ
PEPMASS=521.420852
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 86.1104; sirius atomic difference: 6C, 14H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IUQ
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IUQ
SCANS=3181
ADDUCT=[M+H]+
EXACTMASS=520.41355244
FORMULA=N/A
SPLASH=splash10-0fk9-1967370000-673dea25518f02448e9d
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
76.11308	43.0
81.07204	76.0
83.04935	81.0
85.10327	65.0
87.04757	29.0
93.07047	17.0
96.09112	39.0
97.10401	62.0
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101.062	417.0
106.47893	17.0
109.09977	34.0
111.04501	216.0
111.11577	57.0
112.12876	51.0
113.05928	85.0
113.09577	59.0
117.06879	26.0
120.09045	31.0
121.10032	26.0
123.11826	87.0
124.84509	19.0
125.13118	145.0
125.20714	20.0
127.07673	20.0
129.05554	570.0
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133.06396	33.0
133.09888	52.0
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147.06334	123.0
147.12	62.0
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IUR
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
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FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
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USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IUR
SCANS=3182
ADDUCT=[M+H]+
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MS2_EXPLAINED_INTENSITY=N/A
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IUS
PEPMASS=521.420975
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
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SEQ=*..*
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ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
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DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
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SPECTRUMID=GNPS2LIB00000009IUS
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IUS
SCANS=3183
ADDUCT=[M+H]+
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521.42505	343.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IUT
PEPMASS=521.420954
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 86.1105; sirius atomic difference: 6C, 14H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IUT
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IUT
SCANS=3184
ADDUCT=[M+H]+
EXACTMASS=520.413654163517
FORMULA=N/A
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MS2_EXPLAINED_INTENSITY=N/A
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437.05554	1354.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IUU
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 86.1105; sirius atomic difference: 6C, 14H); potential ISF/adduct/isotope [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IUU
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IUU
SCANS=3185
ADDUCT=[M+H]+
EXACTMASS=520.41369428
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MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Bruker
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IONIZATION=ESI
CHROMATOGRAPHY=LC
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543.32843	44.0
567.01245	49.0
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772.5097	28.0
880.00464	16.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IUV
PEPMASS=521.420987
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 86.1105; sirius atomic difference: 4C, 16H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IUV
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IUV
SCANS=3186
ADDUCT=[M+H]+
EXACTMASS=520.4136871000001
FORMULA=N/A
SPLASH=splash10-00fr-0756690000-d81ebb68f9309753df8e
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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119.08573	38.0
121.10359	33.0
123.08788	37.0
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240.12852	25.0
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523.26691	45.0
523.37708	40.0
525.23773	16.0
525.42651	19.0
619.25653	18.0
731.64807	28.0
1139.18115	43.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IUW
PEPMASS=521.42091
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 86.1104; sirius atomic difference: 1C, 12H, 2F, 4N, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IUW
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IUW
SCANS=3187
ADDUCT=[M+H]+
EXACTMASS=520.41360951
FORMULA=N/A
SPLASH=splash10-00di-0055590000-d5e8cfa13adefa22b878
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
83.08817	16.0
119.08409	30.0
149.13229	27.0
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203.14046	29.0
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278.22375	45.0
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347.29398	107.0
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406.30313	32.0
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522.4093	52.0
522.50305	16.0
522.58142	26.0
523.04926	18.0
523.36224	58.0
523.42377	23.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IUX
PEPMASS=521.421
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 86.1105; sirius atomic difference: 6C, 14H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IUX
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IUX
SCANS=3188
ADDUCT=[M+H]+
EXACTMASS=520.41369995
FORMULA=N/A
SPLASH=splash10-00di-0335980000-89e2c9057bced9ea225f
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
95.09021	41.0
107.07952	43.0
111.08174	32.0
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524.40717	20.0
525.42554	22.0
539.32483	36.0
640.81232	35.0
782.69855	24.0
1140.27222	21.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IUY
PEPMASS=521.420982
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 86.1105) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IUY
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IUY
SCANS=3189
ADDUCT=[M+H]+
EXACTMASS=520.41368204
FORMULA=N/A
SPLASH=splash10-006t-0449780000-628f0c3bde0ddc5cfb8c
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
77.4932	30.0
83.08507	48.0
107.96902	35.0
131.08252	22.0
139.11133	72.0
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165.16025	47.0
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207.1731	100.0
214.0062	29.0
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249.21602	31.0
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307.11307	30.0
325.23538	30.0
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525.25623	25.0
526.32147	23.0
526.86517	28.0
706.20972	34.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IUZ
PEPMASS=521.4209
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 86.1104; sirius atomic difference: 1C, 10H, 2B, 2N, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IUZ
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IUZ
SCANS=3190
ADDUCT=[M+H]+
EXACTMASS=520.41360004
FORMULA=N/A
SPLASH=splash10-00di-0344790000-48537fbba2ff444d829f
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
80.94785	20.0
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135.11476	29.0
143.1132	19.0
158.9613	34.0
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260.1705	36.0
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491.29831	24.0
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518.28363	25.0
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519.2077	23.0
519.37195	34.0
521.36182	30.0
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522.43713	50.0
523.24634	52.0
523.39142	64.0
524.34949	22.0
524.49249	25.0
525.29468	22.0
526.35504	41.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IV0
PEPMASS=521.420966
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 86.1105; sirius atomic difference: 5C, 14H, 2N, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IV0
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IV0
SCANS=3191
ADDUCT=[M+H]+
EXACTMASS=520.41366551
FORMULA=N/A
SPLASH=splash10-00dj-0449680000-e103508c42578f9850b4
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
80.94669	23.0
82.94421	31.0
85.06393	46.0
95.0892	38.0
109.10322	66.0
111.11337	63.0
123.1208	62.0
128.95026	32.0
133.08823	33.0
139.10335	34.0
149.1335	25.0
157.09886	29.0
159.10236	33.0
161.08806	38.0
163.69579	26.0
171.11401	24.0
173.09326	37.0
175.13196	31.0
180.13098	19.0
189.13962	38.0
191.16422	39.0
194.16141	25.0
204.97502	32.0
206.20476	33.0
207.17365	87.0
209.0815	62.0
221.16754	30.0
225.01738	28.0
225.18143	30.0
229.03218	17.0
231.16774	31.0
235.08057	29.0
235.16982	41.0
237.16347	21.0
239.12099	19.0
261.18338	38.0
262.04523	24.0
269.18164	21.0
279.22803	52.0
281.10785	30.0
287.2001	37.0
287.94507	29.0
297.24652	60.0
298.24432	45.0
304.27328	22.0
310.24075	25.0
311.27817	60.0
312.23532	24.0
319.30161	30.0
329.11603	24.0
329.28271	58.0
329.99469	35.0
331.28989	27.0
337.25409	29.0
343.28659	25.0
343.30731	35.0
347.17673	33.0
347.29471	390.0
348.29697	114.0
350.53439	21.0
355.21747	28.0
355.25613	43.0
356.27029	24.0
357.28403	37.0
360.61349	25.0
363.28458	36.0
365.24097	37.0
365.3002	52.0
366.15662	24.0
371.2861	33.0
379.27399	29.0
380.26584	20.0
383.32373	38.0
385.30664	24.0
394.2886	27.0
399.15878	39.0
405.30048	25.0
406.26196	21.0
407.28711	21.0
407.31458	24.0
408.36194	37.0
420.35303	19.0
423.27463	33.0
429.37543	26.0
433.37265	49.0
443.33588	30.0
444.33517	32.0
446.36569	24.0
451.36694	16.0
455.27594	34.0
455.33719	29.0
457.36688	32.0
458.24991	22.0
458.36511	34.0
459.21048	21.0
459.38083	27.0
460.03467	18.0
465.20715	20.0
467.36633	37.0
467.39664	28.0
468.35904	29.0
475.38571	37.0
478.41931	51.0
483.30954	33.0
483.36859	31.0
485.36569	83.0
487.32831	61.0
487.37787	68.0
488.38699	22.0
500.25504	51.0
501.27325	29.0
503.36652	54.0
503.40491	45.0
509.41037	20.0
517.42657	43.0
518.35767	27.0
519.27832	23.0
519.36499	157.0
519.45129	30.0
520.37683	93.0
521.31079	73.0
521.42853	357.0
522.26819	32.0
522.33508	30.0
522.42731	75.0
522.57239	32.0
523.28979	37.0
523.36072	66.0
523.42712	45.0
524.29089	34.0
524.33618	16.0
525.36462	23.0
525.85675	38.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IV1
PEPMASS=521.420933
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 86.1104; sirius atomic difference: 6C, 14H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IV1
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IV1
SCANS=3192
ADDUCT=[M+H]+
EXACTMASS=520.4136334
FORMULA=N/A
SPLASH=splash10-00di-0455490000-40a79354c0bb8135754b
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
86.80431	36.0
95.08189	35.0
97.10211	35.0
99.10665	40.0
101.08089	32.0
109.10015	33.0
111.07713	27.0
111.11953	33.0
121.09972	33.0
123.0787	28.0
123.12207	38.0
127.03896	46.0
129.08508	35.0
133.40585	20.0
135.11374	54.0
139.11137	30.0
141.12448	39.0
147.11647	39.0
149.09901	31.0
151.14404	42.0
159.12129	44.0
169.09894	28.0
169.12093	52.0
175.15787	50.0
183.1248	30.0
184.07347	28.0
189.16435	55.0
190.16612	108.0
191.14087	26.0
191.17859	28.0
195.11111	21.0
197.06346	30.0
197.13181	24.0
203.0298	51.0
207.1723	238.0
211.10609	36.0
212.02519	29.0
213.03876	34.0
221.15576	27.0
224.95972	31.0
225.14351	23.0
227.04385	29.0
228.20677	32.0
228.92642	23.0
229.03456	27.0
231.17899	31.0
233.17514	19.0
243.20607	35.0
249.25706	30.0
251.23741	28.0
255.13078	33.0
261.08044	32.0
261.2175	22.0
267.17963	31.0
267.2128	25.0
269.11008	32.0
271.19705	19.0
273.19269	57.0
277.13129	31.0
279.23096	68.0
280.09546	18.0
280.23569	86.0
281.24582	30.0
285.95129	35.0
287.14368	21.0
291.20114	32.0
292.23303	16.0
293.09439	36.0
294.20874	22.0
297.23523	22.0
298.23691	36.0
299.5415	18.0
301.28278	23.0
302.2233	21.0
303.20126	55.0
311.27185	39.0
315.27524	27.0
318.89304	36.0
319.29251	16.0
324.91251	51.0
327.23611	19.0
329.28513	24.0
330.17374	19.0
332.25735	31.0
339.16306	20.0
343.29828	30.0
345.23413	38.0
345.27219	74.0
347.1517	36.0
347.29431	288.0
348.29767	158.0
349.10028	25.0
349.80716	38.0
355.26511	25.0
359.25427	25.0
359.30225	30.0
365.30576	29.0
366.31387	24.0
370.08804	26.0
371.30212	24.0
374.31268	67.0
375.23618	20.0
375.28732	16.0
378.96655	20.0
381.32687	31.0
382.9935	38.0
391.22403	24.0
392.29721	32.0
410.30328	28.0
411.32196	35.0
416.8316	28.0
421.23233	29.0
423.05707	22.0
429.32166	19.0
431.60016	28.0
437.22113	55.0
437.38455	32.0
441.36029	20.0
445.78583	30.0
446.89127	45.0
455.37497	27.0
457.15845	22.0
457.22726	32.0
457.37207	30.0
457.40836	33.0
460.49313	17.0
461.38474	28.0
468.35388	30.0
468.40503	25.0
473.63345	41.0
476.58057	35.0
477.21207	21.0
478.06158	26.0
479.01746	24.0
483.30743	24.0
483.38232	36.0
485.3605	25.0
485.40051	91.0
486.35196	19.0
486.40555	33.0
487.4086	32.0
488.35254	31.0
490.37625	34.0
493.93423	17.0
494.22791	17.0
500.9393	30.0
501.39441	23.0
502.3891	53.0
503.34393	31.0
503.40869	150.0
503.82794	17.0
505.36145	26.0
506.29465	29.0
506.38416	37.0
506.42725	24.0
513.31006	42.0
518.39178	39.0
519.27887	57.0
519.38977	81.0
520.39679	40.0
521.13068	32.0
521.27942	32.0
521.35211	63.0
521.42163	812.0
522.27039	31.0
522.35413	26.0
522.42114	306.0
523.21283	24.0
523.30084	37.0
523.37537	55.0
523.41705	69.0
524.36609	41.0
525.37067	30.0
526.24701	17.0
799.30273	24.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IV2
PEPMASS=521.421024
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 86.1105; sirius atomic difference: 6C, 14H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IV2
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IV2
SCANS=3193
ADDUCT=[M+H]+
EXACTMASS=520.413724458478
FORMULA=N/A
SPLASH=splash10-01ca-7901000000-9c0ed32c574b1b403847
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
50.40031	896.1
55.01835	3719.6
55.05476	2696.3
57.07046	1238.7
59.46862	1090.6
67.05463	2669.6
69.0702	14528.3
70.16472	974.5
74.2618	1133.6
81.07001	5645.6
83.08559	2392.0
93.06989	3027.2
95.08559	5789.7
97.0648	2693.4
97.10126	3169.8
99.04408	1617.9
100.78339	1017.9
101.65867	1284.2
102.93623	1073.6
104.10719	1523.8
109.0648	1487.4
109.10116	1784.7
111.11696	2737.6
113.05988	1358.4
119.08576	2553.4
121.10109	5869.7
123.08064	3254.0
123.1172	2206.4
123.24382	1398.3
127.68005	1074.2
133.10146	3473.6
135.11716	3427.1
139.11217	10890.1
141.31567	1140.6
142.89313	1159.0
147.11728	2208.9
150.72369	1102.8
165.53696	1092.3
178.15591	1310.9
182.26418	1168.0
187.12265	1486.5
187.14789	1466.2
189.16408	1792.9
235.20563	3176.9
279.23206	1642.3
283.76413	1305.4
311.23224	1276.4
311.4313	1407.7
329.28357	2133.6
333.96317	1260.7
347.29428	5751.2
365.30441	1364.6
411.43582	1590.2
478.23288	1268.6
495.87726	1343.1
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IV3
PEPMASS=521.421026
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 86.1105; sirius atomic difference: 6C, 14H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IV3
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IV3
SCANS=3194
ADDUCT=[M+H]+
EXACTMASS=520.41372611
FORMULA=N/A
SPLASH=splash10-00di-0527590000-27a2404641bf82cf4180
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
83.08486	37.0
96.09003	35.0
105.07058	44.0
110.10233	18.0
123.11521	63.0
127.07165	43.0
129.07083	31.0
133.09865	22.0
137.0981	32.0
141.13152	49.0
143.08717	40.0
145.95532	29.0
161.13248	40.0
161.98604	32.0
163.14571	45.0
165.16045	32.0
175.10942	27.0
177.13547	49.0
180.14371	18.0
185.13205	27.0
189.16327	95.0
207.17508	66.0
210.04709	37.0
219.17432	32.0
239.12337	38.0
243.13301	24.0
249.22255	34.0
251.16385	44.0
271.32037	24.0
291.2366	32.0
294.05762	20.0
299.20163	21.0
305.24326	32.0
315.19391	23.0
316.24893	17.0
319.22189	24.0
327.26141	31.0
329.28043	38.0
339.22217	22.0
345.23489	52.0
345.28391	73.0
346.24173	23.0
346.28879	29.0
347.29553	128.0
348.24686	30.0
348.30209	33.0
349.31882	37.0
353.14236	27.0
361.27103	27.0
363.28653	18.0
364.85614	19.0
369.28259	34.0
373.27942	39.0
375.30063	29.0
379.29306	76.0
381.28873	24.0
391.2666	28.0
392.31281	30.0
396.21243	30.0
399.24008	26.0
421.20575	24.0
430.42624	39.0
432.14508	27.0
438.20483	29.0
439.14389	20.0
455.24054	33.0
457.19901	30.0
458.27225	17.0
462.32144	30.0
463.32013	23.0
467.31021	26.0
467.39066	60.0
468.39465	35.0
473.24158	31.0
477.27704	28.0
478.15909	41.0
481.20868	34.0
482.18512	31.0
483.30588	44.0
484.22583	23.0
485.36078	24.0
485.39978	72.0
486.1384	20.0
486.26151	21.0
495.30954	20.0
501.3949	51.0
502.39603	17.0
502.79959	31.0
503.33359	45.0
503.42413	31.0
504.41528	42.0
507.08588	22.0
507.38153	35.0
518.3078	20.0
518.37433	26.0
519.39465	58.0
520.20746	20.0
520.34521	26.0
521.30121	27.0
521.4173	381.0
522.41736	59.0
522.5968	83.0
523.20703	22.0
523.3064	31.0
523.36237	45.0
523.42035	52.0
523.60938	21.0
525.57898	24.0
526.27325	25.0
528.25409	19.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IV4
PEPMASS=521.421068
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 86.1106) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IV4
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IV4
SCANS=3195
ADDUCT=[M+H]+
EXACTMASS=520.41376839
FORMULA=N/A
SPLASH=splash10-00vi-0239880000-69fd7239ec1d9b4a8c69
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
76.04372	41.0
80.94813	27.0
123.11674	30.0
137.09537	35.0
149.09616	33.0
155.10826	52.0
161.13196	25.0
205.19362	30.0
207.18164	25.0
208.17371	33.0
264.23157	35.0
279.22968	91.0
287.1944	22.0
297.24228	20.0
303.22894	23.0
313.21283	26.0
320.77917	27.0
321.98975	32.0
327.2764	36.0
329.27786	37.0
330.27216	20.0
333.25082	32.0
340.84729	30.0
340.91309	33.0
343.22391	40.0
344.09851	21.0
345.24234	26.0
347.28928	76.0
362.80539	32.0
369.28079	33.0
377.23941	32.0
381.20386	25.0
385.27499	25.0
388.77322	18.0
395.24652	25.0
405.28983	22.0
420.31958	27.0
421.21408	23.0
422.24289	22.0
431.21252	18.0
436.15399	28.0
439.39188	21.0
457.20642	24.0
461.19946	33.0
463.30588	18.0
465.37286	26.0
467.3837	54.0
467.41574	48.0
474.40201	25.0
475.27191	39.0
476.88803	22.0
477.22983	28.0
477.38965	20.0
483.19867	21.0
485.36542	32.0
486.35779	22.0
488.37631	29.0
501.36172	17.0
504.41519	20.0
519.27679	26.0
519.31	50.0
519.37439	38.0
519.40613	38.0
520.32239	38.0
521.26318	27.0
521.41888	164.0
522.28662	22.0
522.42371	37.0
523.30286	18.0
523.42999	35.0
524.42566	29.0
525.27039	29.0
525.31281	19.0
530.0661	29.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IV5
PEPMASS=521.421073
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 86.1106; sirius atomic difference: -4C, 10H, 1B, 7N, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IV5
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IV5
SCANS=3196
ADDUCT=[M+H]+
EXACTMASS=520.4137729500001
FORMULA=N/A
SPLASH=splash10-00di-0324490000-afdc60257fa7fcafb293
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
95.08323	28.0
97.09995	30.0
106.07225	31.0
111.11478	39.0
125.09177	33.0
128.95572	27.0
131.07896	51.0
139.10953	29.0
143.10622	43.0
158.96344	23.0
165.17203	33.0
171.09982	32.0
189.00414	36.0
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199.01247	42.0
200.06596	38.0
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217.15494	29.0
219.18629	42.0
223.0845	19.0
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323.26917	24.0
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346.24054	24.0
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348.29987	24.0
371.26074	28.0
384.30246	28.0
385.27975	34.0
391.2926	54.0
395.13843	22.0
402.72134	45.0
405.29938	26.0
421.3512	24.0
425.34219	19.0
430.87357	20.0
439.34653	19.0
447.33624	23.0
448.2291	21.0
457.39291	23.0
458.32455	30.0
461.15533	28.0
467.38455	27.0
467.41605	38.0
469.34546	28.0
471.28937	49.0
473.34595	34.0
479.73904	25.0
483.38806	20.0
484.25351	22.0
485.32379	23.0
485.37076	18.0
485.39584	27.0
494.16199	28.0
497.27518	28.0
498.32266	30.0
501.38022	22.0
503.39911	39.0
504.39206	25.0
508.45551	51.0
510.23376	19.0
518.33478	20.0
518.37701	18.0
519.32501	16.0
519.4173	63.0
520.29077	25.0
520.37848	80.0
521.26428	33.0
521.36676	44.0
521.41846	321.0
522.24133	37.0
522.35339	27.0
522.42902	258.0
522.60156	45.0
523.23938	22.0
523.27948	41.0
523.35437	55.0
524.24884	21.0
524.29645	18.0
525.28876	29.0
539.09308	24.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IV6
PEPMASS=521.421071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 86.1106; sirius atomic difference: 6C, 14H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IV6
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IV6
SCANS=3197
ADDUCT=[M+H]+
EXACTMASS=520.41377063
FORMULA=N/A
SPLASH=splash10-00di-0434590000-4348138b3bcd3183b095
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
79.05486	33.0
81.07012	42.0
107.04952	32.0
111.08101	29.0
111.11656	64.0
117.0698	24.0
121.09991	29.0
123.11839	78.0
127.07425	47.0
133.09863	30.0
139.07393	26.0
145.10118	36.0
153.09047	48.0
157.11917	36.0
161.1326	23.0
164.92389	40.0
166.12915	28.0
177.16168	28.0
189.15756	98.0
191.16977	48.0
204.15135	16.0
205.16266	22.0
207.17764	63.0
208.17291	19.0
211.16339	22.0
219.47699	24.0
221.15524	40.0
225.18271	33.0
248.64342	36.0
257.18762	54.0
279.22739	66.0
280.24374	48.0
281.11734	18.0
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286.07922	31.0
297.07709	46.0
308.80371	24.0
329.28101	30.0
341.24756	16.0
341.32516	29.0
345.27664	25.0
346.97971	29.0
347.29303	219.0
353.29062	25.0
355.26276	37.0
359.30252	17.0
363.29047	28.0
372.29941	38.0
373.02463	24.0
373.2981	21.0
374.29797	34.0
377.29333	33.0
391.30124	22.0
395.4491	18.0
397.1665	20.0
406.3689	41.0
417.2879	41.0
436.86411	25.0
439.39304	22.0
442.7507	16.0
443.38818	32.0
447.35245	17.0
451.10977	35.0
453.1636	24.0
457.8902	20.0
458.43326	31.0
463.3793	17.0
467.34961	30.0
468.375	34.0
469.32715	38.0
469.3952	18.0
473.0036	26.0
475.11078	31.0
475.39398	25.0
476.38068	37.0
479.259	31.0
484.29221	35.0
484.35709	46.0
485.21909	20.0
485.40121	152.0
491.37662	34.0
500.33301	26.0
501.38867	23.0
502.35907	16.0
503.41858	62.0
505.18591	26.0
507.39084	21.0
518.36285	19.0
518.39966	32.0
519.29272	25.0
519.40698	47.0
521.27399	34.0
521.34003	79.0
521.42145	633.0
522.27026	21.0
522.34833	39.0
522.41931	226.0
523.29266	18.0
523.43634	50.0
524.36206	23.0
524.41772	48.0
537.1012	25.0
537.31372	20.0
538.29309	29.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IV7
PEPMASS=521.421091
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 86.1106) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IV7
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IV7
SCANS=3198
ADDUCT=[M+H]+
EXACTMASS=520.41379091
FORMULA=N/A
SPLASH=splash10-00di-0333490000-2cccd253ee8e75870e08
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
87.04398	38.0
109.09693	42.0
111.11822	24.0
119.95412	41.0
121.09505	27.0
133.09735	45.0
137.103	42.0
142.09567	30.0
147.11705	22.0
157.09789	30.0
165.08891	18.0
171.11911	28.0
185.98645	28.0
189.16057	67.0
191.11218	40.0
193.10097	26.0
195.09563	29.0
199.14696	23.0
205.0507	26.0
205.15974	28.0
212.16628	42.0
215.64421	38.0
217.15166	34.0
227.17967	35.0
249.67474	57.0
272.49698	41.0
280.2399	41.0
282.04779	35.0
295.23636	30.0
297.2222	29.0
297.24728	20.0
299.05701	39.0
299.15298	32.0
312.27621	21.0
327.19583	35.0
329.25146	26.0
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332.21924	38.0
342.29166	32.0
345.28262	51.0
347.29367	76.0
363.25491	26.0
367.1579	24.0
371.20969	27.0
373.22214	30.0
377.15237	26.0
385.22006	32.0
393.26633	20.0
409.30991	25.0
423.29965	25.0
426.22165	21.0
426.74136	26.0
428.93497	25.0
442.21588	18.0
449.34164	53.0
450.39465	30.0
451.17133	26.0
453.16534	19.0
455.33984	21.0
457.37015	61.0
461.3616	34.0
462.32532	31.0
463.67673	18.0
467.33881	30.0
470.37445	24.0
475.29846	19.0
479.30963	25.0
485.25839	32.0
485.34818	38.0
485.40176	55.0
486.36823	69.0
495.31741	32.0
501.35471	24.0
501.40915	54.0
502.25998	17.0
502.40311	16.0
503.23224	19.0
503.4068	36.0
504.40503	36.0
507.3678	17.0
519.34705	72.0
519.39703	56.0
519.8399	23.0
519.98938	38.0
520.37769	16.0
520.41394	23.0
521.2179	20.0
521.34283	24.0
521.42004	273.0
522.42023	117.0
522.6012	63.0
523.29114	78.0
523.34595	29.0
523.3667	39.0
523.55182	36.0
523.6214	33.0
524.00293	58.0
524.33405	75.0
524.67218	107.0
525.33569	28.0
525.37701	26.0
528.55096	21.0
539.16132	20.0
695.39935	31.0
741.46564	22.0
773.51093	35.0
774.49689	42.0
945.61725	21.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IV8
PEPMASS=521.421167
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 86.1107; sirius atomic difference: 6C, 14H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IV8
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IV8
SCANS=3199
ADDUCT=[M+H]+
EXACTMASS=520.413867334581
FORMULA=N/A
SPLASH=splash10-00di-3044090000-c8a2dcd252315d5e2de2
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=N/A
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
69.06978	53.0
89.05981	26.0
185.0753	26.0
207.17207	26.0
222.08565	26.0
279.23267	53.0
329.28217	26.0
347.29742	105.0
521.27911	26.0
521.34039	26.0
521.42102	184.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IV9
PEPMASS=521.421163
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 86.1107; sirius atomic difference: 1C, 10H, 1B, 5N, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IV9
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IV9
SCANS=3200
ADDUCT=[M+H]+
EXACTMASS=520.41386312
FORMULA=N/A
SPLASH=splash10-00di-0239550000-ba413e5d45d059971c2b
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
111.11666	32.0
137.12857	34.0
151.10904	38.0
189.10626	30.0
194.93134	23.0
195.29906	18.0
207.17935	49.0
221.15419	45.0
231.09058	35.0
261.10345	30.0
268.12	18.0
282.13922	27.0
282.20395	30.0
282.23853	37.0
295.23074	22.0
314.22522	48.0
329.28711	23.0
335.24576	31.0
342.0965	37.0
343.22159	56.0
343.26068	32.0
345.27792	44.0
347.29681	55.0
348.1619	31.0
353.09677	39.0
355.91531	32.0
357.19504	27.0
357.24005	27.0
363.28433	23.0
365.30865	23.0
375.97995	33.0
376.29596	35.0
379.65262	46.0
391.20218	28.0
403.24146	27.0
421.28027	35.0
425.26212	34.0
427.10907	24.0
457.90616	30.0
458.34375	27.0
467.39398	42.0
474.37549	30.0
476.1756	28.0
483.15897	20.0
485.32639	37.0
485.37665	24.0
489.32016	34.0
500.11377	24.0
503.4039	22.0
518.37256	22.0
519.27393	26.0
519.31879	28.0
519.35553	20.0
519.41418	22.0
519.46478	18.0
521.36395	28.0
521.42334	121.0
522.38068	50.0
522.43073	18.0
523.27802	20.0
525.29846	21.0
623.01685	19.0
694.45703	18.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IVA
PEPMASS=521.421197
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 86.1107; sirius atomic difference: 6C, 14H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IVA
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IVA
SCANS=3201
ADDUCT=[M+H]+
EXACTMASS=520.4138970500001
FORMULA=N/A
SPLASH=splash10-00di-0345390000-19551ff959730ad54fc8
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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121.10206	27.0
125.09411	24.0
137.0966	48.0
137.13426	32.0
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151.14983	37.0
155.28801	17.0
170.06715	26.0
174.02527	32.0
174.13414	46.0
177.01308	26.0
177.13098	60.0
189.16466	53.0
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193.61734	24.0
195.13676	21.0
207.18021	43.0
208.18071	28.0
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219.1344	29.0
222.15819	25.0
223.17043	76.0
225.17975	34.0
231.17047	19.0
231.21451	35.0
233.22879	39.0
238.91216	31.0
241.03575	37.0
243.21219	33.0
249.18253	22.0
250.1687	26.0
263.24857	29.0
264.04141	24.0
264.849	24.0
277.22067	32.0
279.22739	40.0
280.24054	30.0
291.22931	19.0
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307.05774	32.0
311.2789	49.0
313.20187	29.0
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339.24011	24.0
343.228	26.0
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345.90292	52.0
346.21164	26.0
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348.29358	27.0
351.21475	16.0
356.26624	32.0
363.17044	33.0
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371.2485	25.0
377.27887	43.0
381.12646	28.0
406.22928	28.0
411.32211	33.0
434.83295	29.0
439.35703	62.0
445.33621	38.0
447.31705	23.0
447.35608	24.0
459.89447	27.0
463.23813	32.0
467.33694	35.0
472.53482	36.0
474.15009	30.0
478.26709	33.0
481.30746	29.0
483.30954	32.0
483.37927	29.0
485.40665	55.0
488.39359	38.0
489.17432	17.0
501.41714	19.0
503.41599	31.0
505.33441	34.0
505.42209	33.0
518.10437	22.0
518.16632	40.0
518.2428	16.0
519.31506	20.0
519.36523	37.0
519.40326	52.0
520.33716	21.0
520.38373	16.0
520.94397	27.0
521.28717	39.0
521.35559	68.0
521.42096	434.0
522.28412	30.0
522.31537	24.0
522.37433	45.0
522.4198	150.0
522.51074	18.0
522.58344	24.0
523.30933	27.0
523.37439	27.0
523.42926	21.0
523.60345	58.0
524.36292	24.0
525.33679	25.0
525.43628	27.0
551.21381	26.0
611.14783	25.0
727.15131	23.0
727.27521	35.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IVB
PEPMASS=521.42111
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 86.1106; sirius atomic difference: 6C, 14H); potential ISF/adduct/isotope [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IVB
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IVB
SCANS=3202
ADDUCT=[M+H]+
EXACTMASS=520.41381003
FORMULA=N/A
SPLASH=splash10-0uk9-0556690000-3758da3a6cc5751c8497
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
85.09833	34.0
95.08712	29.0
96.08741	27.0
97.10075	62.0
106.04823	57.0
107.07616	32.0
109.09825	39.0
111.0436	34.0
113.09592	44.0
117.0654	27.0
119.08278	27.0
127.11143	26.0
129.05272	69.0
132.08427	19.0
133.10191	99.0
137.79454	65.0
145.10376	35.0
147.11842	30.0
149.09311	34.0
149.1329	53.0
150.65636	40.0
151.14713	40.0
158.9623	28.0
161.13762	29.0
163.14775	34.0
165.13329	38.0
173.13579	29.0
177.82387	24.0
179.14929	44.0
183.14166	18.0
185.1297	29.0
185.14967	28.0
187.03555	33.0
189.16428	33.0
191.1756	45.0
197.05966	49.0
199.12128	29.0
200.15027	19.0
205.15964	27.0
205.19113	18.0
207.13274	18.0
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BEGIN IONS
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END IONS

BEGIN IONS
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FILENAME=C26_library_final.mzXML
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ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
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DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
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USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IVD
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IVE
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INCHI=N/A
INCHIAUX=N/A
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USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IVE
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
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SPECTRUMID=GNPS2LIB00000009IVF
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IVF
SCANS=3206
ADDUCT=[M+H]+
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MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_MODEL=maXis impact
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BEGIN IONS
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BEGIN IONS
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522.6676	29.0
523.29962	20.0
523.43329	128.0
523.48987	32.0
523.59558	54.0
524.37897	21.0
524.46515	53.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IVJ
PEPMASS=521.421111
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 86.1106) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IVJ
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IVJ
SCANS=3210
ADDUCT=[M+H]+
EXACTMASS=520.41381055
FORMULA=N/A
SPLASH=splash10-00di-0345790000-04e9b2519df9122a8c9c
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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141.09067	28.0
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366.30301	16.0
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523.24323	26.0
523.31079	31.0
525.33032	26.0
748.95282	23.0
1331.32703	30.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IVK
PEPMASS=521.421199
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 86.1107; sirius atomic difference: 6C, 14H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IVK
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IVK
SCANS=3211
ADDUCT=[M+H]+
EXACTMASS=520.41389857
FORMULA=N/A
SPLASH=splash10-00di-0345790000-26211f1de12de04139d4
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
80.94389	32.0
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120.53665	51.0
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294.21976	31.0
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523.34833	27.0
523.44257	28.0
524.2674	21.0
525.35297	21.0
541.32422	32.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IVL
PEPMASS=521.42127
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 86.1108; sirius atomic difference: 6C, 14H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IVL
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IVL
SCANS=3212
ADDUCT=[M+H]+
EXACTMASS=520.413970316997
FORMULA=N/A
SPLASH=splash10-05nk-9611000000-6acfd8c04dccbe1af315
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
50.92071	1074.0
55.01832	3260.5
55.05471	3295.7
57.07041	1052.9
59.546	901.2
60.09001	1147.3
60.36362	1172.1
62.23903	935.1
63.46095	1032.1
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67.05469	2176.8
69.0702	11298.0
69.09418	1071.2
69.9957	1052.7
73.0653	1178.0
77.73341	1130.0
79.05447	2193.4
81.07017	6533.1
83.08577	1403.0
91.05422	1731.5
91.74306	1153.7
93.06992	3591.7
95.08559	3654.2
97.0649	3836.9
98.28177	1074.6
105.07024	1314.5
107.08566	2122.9
109.10134	4561.2
111.11707	1588.1
119.08578	1867.8
121.10133	3907.2
123.08078	1265.1
123.11738	1284.7
133.10164	2740.1
135.11711	2765.0
137.09662	1449.4
138.88533	1144.9
139.11229	8125.7
140.11559	1445.3
145.10147	1375.0
147.1169	1463.3
158.69966	1216.2
189.16405	1313.8
207.17459	1670.4
212.69691	1303.0
235.20572	1645.7
249.75331	1389.2
279.23206	2725.7
329.28232	1405.8
343.17542	1188.5
347.2952	4595.8
365.57559	1231.6
381.47665	1260.8
421.78192	1340.4
428.13708	1366.8
436.00439	1223.1
449.37704	1542.1
529.14911	1295.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IVM
PEPMASS=521.421288
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 86.1108; sirius atomic difference: 6C, 14H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IVM
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IVM
SCANS=3213
ADDUCT=[M+H]+
EXACTMASS=520.41398844
FORMULA=N/A
SPLASH=splash10-00di-1656490000-0413306a3efab970dce0
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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83.0867	123.0
84.09202	41.0
85.06733	32.0
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88.38271	29.0
91.0546	40.0
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100.9385	29.0
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IVN
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
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FILENAME=C26_library_final.mzXML
SEQ=*..*
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DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
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USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IVN
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MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IVO
PEPMASS=521.421216
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 86.1107; sirius atomic difference: 6C, 14H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IVO
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IVO
SCANS=3215
ADDUCT=[M+H]+
EXACTMASS=520.41391599
FORMULA=N/A
SPLASH=splash10-00di-0665590000-15b621b11ac7f262e905
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IVP
PEPMASS=521.421247
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
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ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IVP
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IVP
SCANS=3216
ADDUCT=[M+H]+
EXACTMASS=520.41394724
FORMULA=N/A
SPLASH=splash10-00di-0326490000-aee44c0da0d01c611eca
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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475.08838	31.0
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479.2923	39.0
483.11844	20.0
483.29764	18.0
484.22073	19.0
484.36923	29.0
485.33133	29.0
489.16745	17.0
501.38095	22.0
502.00494	25.0
503.40027	89.0
504.41287	18.0
515.14783	17.0
518.30444	46.0
519.28107	49.0
519.3847	32.0
520.40076	47.0
521.30872	23.0
521.42096	282.0
522.35968	27.0
522.41907	27.0
523.30261	20.0
523.3877	28.0
523.59631	31.0
524.35126	32.0
541.28241	28.0
562.27124	32.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IVQ
PEPMASS=521.421355
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 86.1109) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IVQ
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IVQ
SCANS=3217
ADDUCT=[M+H]+
EXACTMASS=520.41405453
FORMULA=N/A
SPLASH=splash10-00ba-0529000000-0fa1eb70b6f0a5d92aba
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
123.11682	113.0
179.14	76.0
207.17737	76.0
329.28299	142.0
347.28851	187.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IVR
PEPMASS=521.421369
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 86.1109; sirius atomic difference: 6C, 14H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IVR
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IVR
SCANS=3218
ADDUCT=[M+H]+
EXACTMASS=520.41406885
FORMULA=N/A
SPLASH=splash10-000t-2239010000-c827383031a496561dbd
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
81.06908	105.0
83.08612	99.0
109.10381	108.0
147.11993	77.0
207.17496	146.0
279.23248	77.0
329.28323	83.0
331.21588	83.0
347.29633	394.0
348.30164	100.0
522.41809	101.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IVS
PEPMASS=521.42137
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 86.1109; sirius atomic difference: 6C, 14H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IVS
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IVS
SCANS=3219
ADDUCT=[M+H]+
EXACTMASS=520.41407042
FORMULA=N/A
SPLASH=splash10-00dl-0426690000-194635c1804c269ae101
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
80.94807	31.0
95.08865	18.0
97.10226	21.0
121.1039	46.0
134.99814	39.0
139.11124	36.0
142.90045	39.0
163.14775	36.0
165.16611	33.0
173.134	54.0
189.15707	42.0
198.99878	18.0
207.17232	16.0
215.02061	26.0
215.1812	27.0
251.20293	37.0
254.10838	29.0
294.78906	32.0
297.24661	37.0
300.14679	19.0
317.19934	39.0
323.14264	30.0
329.28531	36.0
333.20142	50.0
340.26474	38.0
343.21909	67.0
345.23218	28.0
347.29764	103.0
348.29437	28.0
365.09595	28.0
369.28238	32.0
373.31653	28.0
404.19284	24.0
405.06522	17.0
415.27533	22.0
432.20654	16.0
433.18756	33.0
441.30692	57.0
442.20779	49.0
443.33347	35.0
463.88507	19.0
467.33444	39.0
471.34576	22.0
483.11578	16.0
483.14807	29.0
483.30289	23.0
484.31595	19.0
484.38773	24.0
485.36606	44.0
490.6431	24.0
501.30215	32.0
503.42871	31.0
518.44971	58.0
519.35425	19.0
519.41101	68.0
521.34143	22.0
521.42456	251.0
522.27057	30.0
522.46906	35.0
523.30542	45.0
525.30414	89.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IVT
PEPMASS=521.421317
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 86.1108; sirius atomic difference: 6C, 14H); potential ISF/adduct/isotope [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IVT
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IVT
SCANS=3220
ADDUCT=[M+H]+
EXACTMASS=520.41401718
FORMULA=N/A
SPLASH=splash10-0fk9-0444390000-a2e4b957a8e254bfcf9e
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
77.75948	41.0
81.06719	27.0
97.10347	50.0
111.04394	61.0
112.0854	28.0
121.0975	64.0
125.09546	47.0
125.1308	64.0
129.04784	43.0
129.09053	49.0
139.14893	34.0
141.09297	36.0
145.09973	32.0
152.11008	33.0
159.12241	36.0
161.13356	45.0
163.11319	28.0
167.13538	53.0
170.99254	35.0
171.11975	45.0
171.14076	37.0
175.15257	30.0
176.15428	32.0
181.12572	24.0
183.13924	77.0
185.1517	23.0
195.12004	26.0
200.85014	29.0
205.16046	26.0
206.77266	16.0
209.15669	35.0
213.02655	52.0
217.15601	43.0
223.15254	35.0
235.17336	36.0
239.16365	25.0
239.55704	39.0
244.16542	28.0
245.2274	28.0
247.17468	25.0
249.22842	46.0
251.20366	30.0
251.23495	70.0
255.21468	35.0
260.24246	42.0
263.11209	24.0
264.20673	31.0
265.10309	48.0
265.21735	32.0
272.00616	20.0
272.21082	32.0
273.23755	28.0
273.92868	17.0
277.20395	58.0
278.14948	17.0
279.15576	40.0
279.22549	49.0
293.25458	29.0
297.27408	23.0
299.2478	24.0
306.25504	24.0
314.26096	32.0
315.29971	24.0
325.2262	25.0
329.28992	29.0
333.27634	33.0
336.27878	30.0
339.24197	33.0
347.29324	75.0
353.28369	30.0
359.29691	24.0
361.30408	29.0
361.35196	35.0
365.31003	35.0
367.29083	17.0
373.32727	38.0
374.27789	32.0
374.31979	44.0
375.26395	37.0
375.31854	58.0
375.3569	30.0
376.367	29.0
385.29208	29.0
387.28876	33.0
389.29996	23.0
391.2222	21.0
391.36292	83.0
392.35843	21.0
393.28955	24.0
395.34915	35.0
401.32932	37.0
403.36279	49.0
405.29889	59.0
406.21976	28.0
406.30725	24.0
419.31201	30.0
420.29373	48.0
441.36694	16.0
447.35522	46.0
455.39316	39.0
457.42743	18.0
458.36969	33.0
459.26953	25.0
459.9754	21.0
465.29196	33.0
465.3869	19.0
467.39194	68.0
468.39532	16.0
469.39642	35.0
479.26505	57.0
483.24777	17.0
483.27814	18.0
483.40033	36.0
485.35931	21.0
485.40094	44.0
486.38287	43.0
501.28674	17.0
501.39108	150.0
502.27466	33.0
502.38568	21.0
503.31412	24.0
503.36423	58.0
503.4122	131.0
504.40997	83.0
504.95688	44.0
505.26965	28.0
518.38818	129.0
518.61591	34.0
519.31219	56.0
519.36835	77.0
519.40674	116.0
520.35211	37.0
520.40643	28.0
520.44135	23.0
521.18994	18.0
521.25031	37.0
521.37268	140.0
521.42096	237.0
522.32324	31.0
522.37451	30.0
522.41827	118.0
522.59802	78.0
523.25519	20.0
523.31866	27.0
523.4129	22.0
523.60193	59.0
524.25525	27.0
524.34192	21.0
524.42096	20.0
524.45569	21.0
525.33234	23.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IVU
PEPMASS=521.421351
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 86.1109; sirius atomic difference: -1C, 11H, 1F, 6N, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IVU
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IVU
SCANS=3221
ADDUCT=[M+H]+
EXACTMASS=520.41405084
FORMULA=N/A
SPLASH=splash10-009b-0566890000-d7c6bbf49ed4e7627d95
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
103.15386	36.0
107.96526	33.0
137.09547	38.0
189.11531	24.0
189.15746	58.0
200.95427	26.0
210.15501	20.0
239.13455	21.0
249.18445	53.0
254.89557	22.0
278.97052	39.0
279.22897	59.0
325.82895	18.0
329.2832	23.0
347.29251	59.0
351.31509	17.0
353.16058	40.0
356.2135	22.0
356.84137	19.0
392.27802	34.0
404.12662	31.0
405.30588	51.0
409.28824	20.0
414.96964	17.0
440.21771	31.0
440.3703	36.0
449.16052	27.0
464.36118	23.0
466.36908	21.0
475.3389	16.0
482.18869	21.0
483.19754	24.0
503.41055	24.0
504.38873	32.0
519.3349	34.0
519.40167	26.0
520.32025	41.0
521.41418	37.0
522.41968	29.0
522.60175	21.0
523.28564	20.0
523.39288	18.0
523.59143	16.0
526.40784	25.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IVV
PEPMASS=521.421345
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 86.1108; sirius atomic difference: 5C, 14H, 2N, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IVV
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IVV
SCANS=3222
ADDUCT=[M+H]+
EXACTMASS=520.41404513
FORMULA=N/A
SPLASH=splash10-00di-0235490000-1f4c3179debfa4313a8b
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
95.08444	40.0
109.10355	66.0
123.11685	80.0
125.09563	44.0
135.11505	39.0
136.04736	44.0
141.12616	33.0
145.10144	21.0
165.16982	22.0
177.12878	24.0
178.17079	32.0
179.1799	25.0
189.11275	34.0
189.17175	40.0
190.89868	32.0
207.17505	115.0
207.20837	28.0
217.1963	47.0
219.05948	32.0
221.1591	29.0
223.16725	47.0
225.18103	29.0
233.17171	41.0
234.22878	57.0
235.17143	38.0
244.86832	33.0
245.15677	30.0
247.16869	17.0
277.2142	21.0
279.23569	18.0
283.1188	22.0
287.16647	30.0
288.45074	24.0
290.10968	24.0
297.09869	22.0
317.21143	32.0
318.9321	20.0
321.24527	34.0
329.28424	45.0
331.27081	27.0
333.13586	26.0
333.27017	23.0
336.80179	21.0
345.24997	24.0
345.28052	27.0
347.2933	248.0
348.25406	26.0
349.30722	77.0
354.14838	22.0
355.2699	57.0
359.298	65.0
361.30386	36.0
363.25455	28.0
366.30688	16.0
369.31949	21.0
370.28284	30.0
372.14297	27.0
375.29688	35.0
377.87347	44.0
381.28827	41.0
403.18848	26.0
409.31506	19.0
409.89966	20.0
419.35483	54.0
421.34833	20.0
431.21689	30.0
436.23026	32.0
437.23044	48.0
455.33694	22.0
457.18973	23.0
457.35278	19.0
459.27286	28.0
459.34262	29.0
467.39148	29.0
472.18216	34.0
473.36142	18.0
474.20541	36.0
474.26743	18.0
475.38666	90.0
476.37695	95.0
477.7363	17.0
479.81552	24.0
483.29898	36.0
483.38828	25.0
484.34842	28.0
485.37619	68.0
485.39789	64.0
486.37613	20.0
489.3537	18.0
501.37964	44.0
502.35767	21.0
503.38577	32.0
504.37558	64.0
505.34756	22.0
519.24402	32.0
519.27618	53.0
519.33954	84.0
519.40851	83.0
519.81775	17.0
520.30768	22.0
520.35797	33.0
520.41333	82.0
521.27411	29.0
521.3208	22.0
521.42413	628.0
522.1886	18.0
522.31415	66.0
522.34979	44.0
522.42169	241.0
522.59381	21.0
523.36505	30.0
523.43152	69.0
524.0437	27.0
524.98328	26.0
528.1521	34.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IVW
PEPMASS=521.421335
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 86.1108; sirius atomic difference: 5C, 14H, 2N, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IVW
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IVW
SCANS=3223
ADDUCT=[M+H]+
EXACTMASS=520.41403476
FORMULA=N/A
SPLASH=splash10-00xs-0568960000-b77c4bad705841ac300d
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
97.10084	34.0
105.06892	27.0
107.08321	59.0
109.10012	27.0
111.11754	40.0
121.10021	16.0
123.11237	17.0
129.26855	26.0
131.08948	90.0
139.11375	30.0
149.13464	47.0
151.80013	20.0
153.08543	38.0
165.13094	30.0
174.13643	41.0
177.12929	27.0
177.16699	26.0
185.00542	31.0
205.15875	31.0
207.17296	83.0
208.11064	18.0
208.17737	35.0
209.15083	34.0
213.05653	19.0
215.14505	26.0
234.15813	42.0
242.15123	34.0
249.18143	31.0
251.24162	32.0
259.13007	22.0
261.2153	19.0
262.11255	33.0
262.85229	21.0
263.19696	26.0
268.25873	33.0
277.17435	27.0
279.19431	25.0
279.23486	55.0
280.23413	31.0
281.21991	27.0
291.22821	21.0
295.23346	38.0
311.27686	47.0
314.25827	27.0
319.3093	32.0
329.28409	68.0
330.2334	27.0
331.26428	18.0
335.29477	18.0
343.2226	49.0
345.24878	19.0
347.29291	223.0
348.31039	93.0
353.23331	20.0
361.27536	36.0
365.29294	29.0
371.30377	55.0
372.57657	19.0
379.18588	26.0
387.20383	18.0
387.33154	20.0
388.9285	24.0
393.26416	39.0
393.32233	37.0
395.18384	29.0
406.20972	24.0
406.3844	52.0
407.32166	30.0
419.31485	27.0
423.32471	24.0
433.23578	26.0
440.36017	16.0
441.36044	22.0
447.30844	18.0
449.35413	35.0
452.29123	21.0
459.24188	25.0
464.37009	32.0
465.33316	24.0
466.36844	26.0
467.33972	49.0
467.39255	68.0
468.37881	21.0
468.70309	23.0
468.97528	16.0
469.40866	23.0
471.24704	16.0
475.37802	21.0
477.39328	24.0
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IVX
PEPMASS=521.421301
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 86.1108; sirius atomic difference: 6C, 14H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IVX
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IVX
SCANS=3224
ADDUCT=[M+H]+
EXACTMASS=520.41400066
FORMULA=N/A
SPLASH=splash10-00di-1423890000-780076030159690fa2db
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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539.26508	34.0
721.97833	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IVY
PEPMASS=521.421346
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 86.1108; sirius atomic difference: 6C, 14H); potential ISF/adduct/isotope [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IVY
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IVY
SCANS=3225
ADDUCT=[M+H]+
EXACTMASS=520.4140459
FORMULA=N/A
SPLASH=splash10-0fk9-0679580000-ee591876b842caed6469
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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525.36975	25.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IVZ
PEPMASS=521.42131
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 86.1108; sirius atomic difference: 6C, 14H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IVZ
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IVZ
SCANS=3226
ADDUCT=[M+H]+
EXACTMASS=520.41400992
FORMULA=N/A
SPLASH=splash10-00di-0324390000-96a6511e5810685d5a43
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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648.12506	32.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IW0
PEPMASS=521.421396
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 86.1109) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IW0
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IW0
SCANS=3227
ADDUCT=[M+H]+
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FORMULA=N/A
SPLASH=splash10-00dj-0449440000-10ac70b5bf5447acf407
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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525.28998	21.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IW1
PEPMASS=521.421314
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 86.1108; sirius atomic difference: 6C, 15H, -2O, 1P) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IW1
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IW1
SCANS=3228
ADDUCT=[M+H]+
EXACTMASS=520.414014239502
FORMULA=N/A
SPLASH=splash10-0fl9-3966440000-18edcfc08dcdf4c3db53
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
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95.08552	1008.7
95.12871	19.1
95.33652	23.0
97.06382	115.9
97.10157	567.2
98.10477	150.5
99.04461	118.1
99.08127	198.7
100.11007	87.0
104.10693	1739.2
104.15498	14.0
104.23631	11.1
104.53329	8.8
104.86735	16.5
105.07029	167.6
105.10836	334.8
105.15232	5.0
105.36562	87.7
106.6254	21.0
107.08465	291.4
109.06405	697.0
109.10086	523.5
109.1394	13.1
109.28468	42.3
111.04416	337.7
111.07837	89.0
111.11514	339.7
111.146	39.6
113.05747	76.2
113.09533	162.2
113.13889	36.2
113.20965	53.5
119.08536	524.6
120.29148	13.6
120.31802	19.4
121.06248	55.9
121.09953	784.3
121.29269	24.0
121.40379	30.3
123.07758	129.0
123.11578	342.8
125.09591	357.1
125.13139	557.2
125.21903	17.1
127.07429	1396.1
127.11198	55.7
127.24682	26.5
127.29	26.9
127.33313	14.2
129.05206	142.1
129.10844	10.6
131.08395	236.2
131.11703	20.1
135.08023	95.3
135.11629	140.1
135.23096	10.2
137.05919	3304.8
137.13185	406.2
137.19052	5.3
137.28749	59.4
139.11015	657.9
139.14827	41.8
139.44749	11.0
139.5132	21.5
141.08797	161.7
141.12735	468.9
143.08652	78.7
143.10796	130.0
144.10101	110.9
145.05908	71.7
145.10086	567.8
145.12819	168.5
145.16322	13.2
147.08058	245.6
147.11441	224.8
149.09531	37.7
149.13472	283.1
149.53726	27.4
151.078	87.4
151.10716	34.7
151.14798	362.0
151.39468	21.0
153.02095	115.2
153.12373	157.7
153.16652	11.2
153.63002	6.1
155.06926	69.1
157.08238	23.2
157.10201	52.0
157.12494	100.8
159.11488	103.8
159.72858	16.1
161.09348	46.0
161.13226	186.5
161.18623	5.1
163.11165	417.9
163.147	615.1
163.27284	24.2
165.09421	49.0
165.13098	100.7
165.16385	174.8
167.08029	61.0
167.14467	138.1
168.10593	145.2
169.10036	79.0
170.99193	50.4
171.09792	181.9
171.1199	109.5
173.05879	143.8
173.08945	49.6
173.13094	79.3
173.19231	18.4
175.14505	220.1
175.9422	44.2
177.1256	126.0
177.16306	230.2
178.13173	229.4
179.10007	89.3
179.1405	45.0
179.17648	38.0
179.3817	31.2
181.11922	52.0
181.15482	122.2
181.99991	103.5
183.11664	245.8
183.16072	10.1
184.07317	2105.2
184.12596	21.3
184.33875	54.8
185.01071	56.8
185.07663	138.2
185.1301	176.3
185.15117	77.1
187.14568	332.5
187.20203	7.0
189.16339	622.4
189.22372	6.1
191.0181	77.8
193.11864	44.0
193.15813	461.1
193.32108	26.8
193.37971	19.4
195.07117	118.0
195.09486	71.9
195.13943	82.2
195.17442	248.3
197.00858	63.1
197.13126	56.4
197.28815	66.7
199.02528	191.1
199.14549	129.1
201.12732	160.4
201.16136	221.9
201.20938	5.0
203.13948	220.7
203.1776	115.0
204.1452	40.0
205.15643	546.7
205.19104	246.0
206.15813	101.5
207.13264	85.0
207.17365	165.3
207.20564	254.7
208.93301	76.0
209.01846	13.4
209.12689	106.3
209.15501	95.9
209.19041	178.6
211.14548	41.0
211.20491	66.0
213.1362	70.1
213.78131	14.1
215.13596	59.0
215.17245	43.6
217.19133	76.0
219.1367	111.1
219.20972	95.6
219.23587	16.0
219.46581	68.1
221.15143	161.1
221.22025	20.9
221.71628	14.3
221.95784	23.0
223.14131	110.6
223.16829	939.2
223.22983	11.1
223.2632	17.7
223.54422	35.9
223.70192	20.1
223.81128	27.6
224.9955	56.2
225.04221	135.9
225.15785	152.5
226.16383	21.6
227.05862	25.0
227.15837	185.3
227.17509	96.3
227.19792	55.4
228.27188	105.4
229.15224	67.2
229.19322	24.1
231.04437	108.6
231.17554	99.7
231.20497	48.5
233.15129	215.2
233.18419	88.2
233.22504	98.1
234.15642	20.8
235.14357	184.4
235.16196	135.2
235.20316	28.2
235.2334	97.0
235.47256	14.3
237.18341	182.3
238.18225	41.5
239.12599	169.9
239.17076	380.0
239.24969	16.1
240.17592	6.2
241.08139	102.7
241.14185	1005.2
241.19513	369.6
242.14304	75.1
243.16534	19.3
243.20793	361.4
245.15833	73.8
245.18755	162.1
245.22487	488.1
246.48451	36.0
247.09631	21.3
247.16586	243.9
247.19962	126.7
247.2318	37.7
249.14323	424.6
249.18315	447.6
249.2549	45.0
251.15732	101.7
251.19771	18.1
253.15742	65.4
253.18861	112.3
255.13004	121.9
255.18629	15.0
255.21425	236.2
255.26964	6.1
255.60388	76.3
255.6754	6.0
257.15167	59.2
257.18661	272.0
257.22284	122.6
259.16095	164.3
259.20615	410.1
259.23318	156.6
260.17685	14.1
260.19928	16.2
261.18784	73.5
261.21561	34.2
261.25632	151.2
262.00525	62.9
262.22552	210.4
262.84247	7.0
263.15866	7.0
263.23685	501.6
263.33881	5.0
263.53073	17.0
263.71063	44.7
264.2421	97.4
264.89865	12.0
265.09912	47.4
265.2149	329.2
266.04318	65.0
267.22046	144.4
269.22705	84.6
271.20416	166.3
271.23547	91.1
273.79614	66.5
274.1839	232.6
275.15619	63.2
275.20184	19.1
277.09595	55.3
277.17908	264.6
277.21606	424.2
277.24448	149.9
278.12289	26.2
278.21982	173.6
278.9212	33.3
279.08502	86.2
279.20447	155.8
279.23053	780.7
280.23492	197.9
280.36929	25.2
283.04834	85.4
283.11868	21.8
283.24402	25.0
284.10641	68.0
285.18304	104.0
285.20276	66.2
285.51889	30.2
285.8956	15.0
286.26202	83.7
287.19604	203.2
289.21564	18.1
289.24854	127.7
291.22699	73.9
292.12375	23.9
292.71091	29.1
293.2059	48.6
293.24966	53.6
294.25546	8.8
295.11914	180.6
295.22943	181.1
297.11078	16.0
297.14078	21.0
297.1871	31.7
297.54938	14.9
297.89471	19.2
298.25922	125.3
299.20126	27.0
299.23743	87.9
301.06226	18.2
301.21231	78.4
301.25443	83.3
303.23264	200.0
305.24228	126.7
305.28244	5.0
307.13297	151.2
309.03674	65.0
309.13486	64.8
309.19479	45.5
310.25455	103.1
310.70181	24.2
311.26157	67.2
313.21512	126.3
313.24985	82.1
314.25467	59.2
315.23407	224.2
315.50906	21.6
316.1113	29.3
316.23416	80.2
316.30197	94.4
317.01517	13.9
317.04333	38.7
317.20975	196.2
318.10379	99.1
319.22583	59.5
319.26477	229.9
320.12994	37.5
320.24451	15.0
321.2356	158.1
321.28464	65.0
322.11734	13.6
322.28989	23.4
323.11511	130.4
323.24207	31.4
325.21121	20.4
325.28073	36.0
326.25323	123.1
327.26492	150.2
327.30661	65.3
329.14096	27.7
329.24408	218.5
329.28143	167.0
330.11603	19.3
330.15909	52.1
331.26724	91.4
331.33084	61.1
333.14896	106.3
333.18671	122.1
333.23322	121.0
333.27136	52.4
333.75778	10.0
335.16592	333.8
335.22693	37.3
335.28925	267.5
335.35452	6.2
336.16803	182.9
336.27209	41.0
336.29742	8.0
337.18045	155.3
337.25198	28.0
337.2868	41.1
337.49112	17.0
338.26971	11.2
339.27405	211.0
341.01718	13.1
341.24524	26.4
341.27936	356.2
342.25009	54.1
342.28024	23.0
343.19769	27.5
343.25916	154.0
343.29755	28.1
344.26053	220.4
344.31192	12.2
345.20108	20.8
345.24603	32.3
345.28046	221.5
345.72449	11.0
346.27145	33.0
346.30826	101.6
347.23364	47.1
347.26413	191.4
347.29202	430.8
347.3266	101.9
347.7514	39.4
348.14703	46.7
349.0694	72.1
349.12732	44.0
349.23148	41.1
349.27435	185.6
351.14508	61.0
351.24411	90.4
351.28223	214.0
351.30188	137.2
352.27277	84.3
352.29596	74.0
353.17715	127.1
353.2778	171.1
354.28638	51.3
355.25974	542.4
356.24619	12.5
356.29852	18.1
357.27725	495.3
357.34967	5.2
358.28357	104.0
359.29184	38.3
359.32669	98.1
360.16742	30.5
360.2959	106.9
361.14087	128.4
361.23212	111.2
361.26797	99.9
361.39343	52.7
362.16473	46.0
363.13867	133.0
363.19772	36.5
363.28555	143.4
364.15936	35.8
364.24057	79.3
365.24338	44.0
365.30362	245.8
365.39636	9.1
366.17764	125.7
367.16946	35.7
367.26041	87.6
368.0452	14.1
368.14655	18.2
369.27304	299.2
369.30933	209.7
369.37665	12.3
370.27701	68.2
371.28973	320.6
371.58795	14.2
372.28708	49.3
373.3064	521.1
373.34384	129.3
374.27368	91.3
374.30624	101.1
375.12643	88.0
375.28458	136.2
375.31647	251.3
376.27371	46.6
376.3179	115.9
377.12033	19.6
377.18771	49.4
377.26215	16.2
377.28918	78.2
377.34711	80.0
378.34732	61.9
379.02753	23.1
379.15631	140.3
379.27942	192.1
379.32736	10.3
380.32138	29.2
381.27609	152.9
381.33121	28.3
383.29926	142.1
383.32224	144.4
385.30243	136.4
385.37454	117.8
386.30817	173.6
386.76117	53.8
386.983	35.3
387.25079	38.3
387.28894	107.9
387.32562	371.4
388.29413	47.5
389.30862	172.8
389.3345	280.1
390.3429	130.2
390.3844	22.9
391.27051	45.6
391.32266	122.4
392.36652	84.0
393.16769	118.6
393.30045	402.1
394.26758	209.3
394.30075	262.8
394.46375	16.2
395.3187	7.1
398.27695	258.4
398.34561	26.2
399.30997	102.0
401.30878	254.6
401.33459	283.5
401.55905	54.7
401.90085	19.4
402.60364	212.7
402.67139	6.6
403.18536	80.6
403.34863	161.6
404.10657	12.2
405.1568	34.0
405.23434	47.8
405.30002	192.4
405.32938	92.8
406.03134	30.0
406.28391	52.7
407.17435	28.1
407.31308	797.7
408.32565	42.7
409.16309	83.1
409.31754	14.2
410.18097	19.4
410.31232	50.4
410.34128	79.7
415.25354	70.5
415.28427	75.0
415.32089	135.2
417.24365	107.6
417.30804	45.8
417.39819	10.4
419.24994	33.6
419.30933	114.0
419.35541	315.1
419.40479	19.0
419.77444	25.0
420.32486	44.8
420.35361	84.2
421.32898	127.6
421.3815	80.2
422.15903	76.8
422.20251	6.2
425.38104	162.3
425.45837	5.0
427.72812	158.2
429.41269	15.2
431.23056	49.0
431.32333	58.1
431.5701	33.0
433.25055	70.2
433.28345	26.0
433.33316	29.7
434.28381	163.0
437.17441	163.4
437.38849	56.6
439.35675	96.0
439.3992	69.4
439.79956	27.6
440.36322	61.1
443.24387	22.2
443.38605	85.7
444.26324	62.2
444.29428	10.8
444.38202	101.3
444.9729	34.0
445.26608	31.2
446.26672	112.0
446.36746	27.4
447.31482	91.5
448.36078	24.0
449.33835	155.2
449.37997	295.0
450.33365	132.9
450.37164	185.8
453.24326	110.9
453.32874	11.6
453.83502	124.6
454.34177	76.3
456.81433	93.1
457.25793	157.4
457.36041	196.1
457.40103	314.5
458.32458	46.1
458.40878	17.0
459.30023	116.3
460.29123	257.0
461.27982	36.1
461.35535	111.0
462.25909	73.3
463.24487	92.2
464.2153	140.6
467.15479	28.6
467.25217	83.7
467.37625	1366.8
467.46973	11.0
467.90656	51.0
468.34976	160.9
468.38275	134.6
468.43265	14.1
468.64212	15.4
469.13086	39.0
469.84869	9.0
471.43301	11.0
472.2254	31.4
473.26202	26.1
475.27521	204.3
475.3714	256.5
475.88324	31.6
475.96906	20.7
476.29874	21.2
476.34161	21.0
476.38623	193.5
476.68857	31.8
477.30591	98.9
479.21967	54.1
480.2926	33.1
481.26944	39.7
483.24774	65.1
485.26572	211.4
485.3851	1411.6
486.32413	5.3
486.36197	161.3
486.40146	237.0
486.57162	20.5
486.70889	19.3
487.33044	81.1
489.26724	35.4
489.34222	228.0
497.57278	14.0
503.2832	493.9
503.40826	3273.5
503.49783	21.7
503.5307	21.2
503.56192	11.0
503.67215	9.6
503.77655	16.0
503.83093	27.9
503.97217	63.2
504.18631	36.1
504.34085	283.6
504.41113	206.8
504.5769	18.3
505.31476	43.2
505.66333	60.8
521.29309	3161.5
521.40167	3314.0
521.73407	82.7
521.9455	48.6
521.97107	43.9
522.05957	24.0
522.2287	125.2
522.30072	144.3
522.35254	875.4
522.38446	709.8
522.42029	885.3
522.49719	56.0
522.64862	50.6
522.71082	39.0
522.75562	45.4
522.95374	103.7
522.99805	10.1
523.08667	24.7
523.22827	5.1
523.47467	51.3
523.5141	35.2
524.02118	9.0
574.88452	27.8
690.06366	92.1
737.33997	7.1
757.40149	36.7
771.3891	55.7
782.36047	20.1
831.8927	118.0
860.22314	16.1
910.61188	10.2
952.41675	11.1
969.31	5.3
987.92163	18.5
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IW2
PEPMASS=521.421423
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 86.1109; sirius atomic difference: 1C, 10H, 1B, 5N, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IW2
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IW2
SCANS=3229
ADDUCT=[M+H]+
EXACTMASS=520.41412256
FORMULA=N/A
SPLASH=splash10-00di-0333690000-90f815a28fa7cf383fae
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
83.08782	28.0
109.09325	40.0
111.12029	57.0
121.68591	39.0
123.12044	34.0
126.1399	36.0
134.1087	34.0
135.12016	17.0
137.09529	29.0
141.04895	24.0
159.11635	32.0
170.12971	31.0
170.97066	26.0
176.98802	29.0
189.00868	28.0
189.162	111.0
195.3252	31.0
199.15193	22.0
209.01155	22.0
211.02432	28.0
223.17522	25.0
231.17592	34.0
237.18822	48.0
239.18361	30.0
243.88252	19.0
244.15445	46.0
245.22519	29.0
249.19142	29.0
250.18735	24.0
252.17941	20.0
257.18881	32.0
263.16309	35.0
279.22714	50.0
282.10193	39.0
287.20404	16.0
288.93042	33.0
295.18726	21.0
297.24445	32.0
307.09601	19.0
329.284	31.0
330.25153	21.0
330.28217	24.0
332.2236	30.0
334.83548	25.0
337.20636	21.0
347.29767	90.0
348.29288	64.0
353.29929	38.0
355.1843	35.0
355.26849	35.0
373.26956	19.0
388.23254	29.0
391.32721	43.0
407.00754	27.0
407.21381	19.0
417.70169	35.0
419.1897	28.0
423.07211	29.0
423.19998	20.0
429.20514	30.0
433.24588	43.0
434.28949	22.0
438.19827	16.0
439.15518	77.0
440.32596	33.0
443.12558	30.0
445.51468	50.0
447.33401	32.0
451.13602	27.0
453.332	44.0
454.22055	22.0
456.13882	32.0
457.36328	21.0
459.39075	22.0
460.18161	20.0
460.37527	17.0
465.34326	32.0
465.38107	20.0
467.35291	17.0
468.35959	26.0
474.28867	39.0
475.38858	54.0
478.32925	20.0
479.23444	26.0
479.27521	39.0
482.35318	32.0
483.30844	23.0
483.37357	40.0
485.32373	27.0
486.35983	30.0
501.27853	16.0
503.31079	20.0
503.35715	35.0
504.36194	25.0
504.41843	19.0
505.34766	47.0
505.42313	41.0
506.32843	43.0
506.37958	40.0
518.37677	30.0
519.34778	87.0
520.30621	34.0
520.33868	32.0
520.97797	35.0
521.23785	25.0
521.28998	41.0
521.34534	51.0
521.42047	478.0
522.27557	27.0
522.32898	34.0
522.42108	128.0
523.27698	28.0
523.43323	36.0
524.27734	30.0
525.26776	25.0
525.35297	25.0
525.40326	16.0
537.30408	27.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IW3
PEPMASS=521.421407
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 86.1109) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IW3
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IW3
SCANS=3230
ADDUCT=[M+H]+
EXACTMASS=520.41410726
FORMULA=N/A
SPLASH=splash10-00di-0244690000-2716ad649ddb4b70f83e
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
108.7213	21.0
120.98283	19.0
139.11488	35.0
188.95648	21.0
189.16502	25.0
192.82759	30.0
205.15739	29.0
207.16866	28.0
213.15869	28.0
223.16156	52.0
233.15353	35.0
235.16341	33.0
244.9182	21.0
247.11411	22.0
277.2103	24.0
278.16739	18.0
297.23706	20.0
299.15982	35.0
299.19479	25.0
309.20084	22.0
323.24454	33.0
329.27975	42.0
330.28787	33.0
347.29056	110.0
348.29843	26.0
369.28314	24.0
380.27917	16.0
381.18729	50.0
404.85062	30.0
407.44901	31.0
410.73325	18.0
423.20135	27.0
429.92755	30.0
438.1983	24.0
457.38623	35.0
461.21036	31.0
465.29373	41.0
465.35849	28.0
467.36014	24.0
473.19687	23.0
477.38452	23.0
479.30374	22.0
484.76199	23.0
485.35715	25.0
489.35043	27.0
491.21014	17.0
497.22479	30.0
500.23807	19.0
501.32819	37.0
503.36591	21.0
506.32602	35.0
507.3855	17.0
518.35492	22.0
519.29602	26.0
519.35767	87.0
520.39105	18.0
521.16205	22.0
521.27661	31.0
521.3316	32.0
521.42706	123.0
522.3634	36.0
522.42328	109.0
523.35718	21.0
523.41821	59.0
1118.71387	23.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IW4
PEPMASS=521.42148
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 86.111; sirius atomic difference: 4C, 16H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IW4
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IW4
SCANS=3231
ADDUCT=[M+H]+
EXACTMASS=520.41418042
FORMULA=N/A
SPLASH=splash10-00di-0133390000-2e704fd8d9f134d4daa9
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
85.06775	18.0
94.07166	35.0
121.09737	33.0
124.98671	36.0
141.09134	29.0
149.09193	31.0
161.13098	42.0
169.12991	42.0
179.10019	23.0
183.10077	39.0
183.1411	27.0
183.17337	49.0
185.00633	50.0
185.13336	27.0
189.16005	25.0
190.16528	32.0
203.13966	33.0
207.17496	62.0
209.11914	36.0
213.03925	24.0
219.20969	28.0
220.42494	35.0
221.18697	76.0
223.12622	29.0
225.03932	45.0
225.07507	28.0
233.15852	26.0
233.22289	34.0
235.07433	21.0
243.20415	31.0
247.04108	25.0
249.14479	24.0
251.18309	36.0
253.0685	16.0
259.20105	45.0
267.21869	23.0
279.23438	70.0
279.64368	30.0
291.20056	49.0
295.23166	24.0
297.0798	20.0
297.24036	20.0
301.2612	25.0
305.24716	33.0
311.26773	19.0
313.94559	24.0
325.24942	52.0
327.23917	25.0
329.2829	28.0
330.95441	22.0
334.13458	32.0
339.24997	25.0
341.16141	22.0
345.23492	24.0
345.27844	32.0
345.81726	32.0
346.28589	44.0
347.29327	319.0
349.16077	24.0
352.17685	17.0
359.86264	28.0
364.28516	24.0
365.19846	24.0
365.22586	26.0
369.28122	35.0
371.30057	38.0
379.28259	34.0
391.28354	24.0
395.26953	23.0
405.26291	24.0
405.37698	24.0
406.30386	28.0
407.77173	29.0
409.28632	27.0
409.31561	21.0
415.10464	31.0
417.36838	27.0
419.11319	28.0
420.99673	41.0
427.1319	31.0
437.22339	24.0
439.20749	32.0
445.33749	21.0
446.20111	33.0
447.34183	48.0
449.3324	26.0
451.72058	20.0
458.22113	26.0
460.63995	16.0
461.02927	21.0
461.29593	23.0
463.35767	23.0
465.29739	22.0
471.34579	34.0
472.22971	23.0
475.29108	33.0
475.38831	22.0
477.25116	25.0
482.29901	31.0
483.30719	35.0
483.34201	21.0
485.35846	49.0
485.41055	21.0
486.33295	28.0
487.29865	24.0
500.39102	24.0
501.26929	26.0
501.34052	67.0
502.35736	45.0
503.08737	21.0
503.40427	37.0
504.3197	18.0
504.41495	16.0
507.27228	20.0
517.38916	23.0
519.28418	20.0
519.35724	74.0
519.4046	73.0
520.33789	45.0
520.39874	41.0
521.27655	55.0
521.34021	29.0
521.42242	714.0
521.77063	18.0
521.82849	34.0
522.25293	32.0
522.30243	72.0
522.38025	21.0
522.42816	409.0
522.48474	38.0
522.53784	22.0
523.26062	22.0
523.31232	33.0
523.34833	65.0
523.43005	71.0
523.60425	20.0
523.677	23.0
524.26709	27.0
524.33752	18.0
524.36475	32.0
524.39276	39.0
525.0697	19.0
525.32001	23.0
541.28577	25.0
714.19409	23.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IW5
PEPMASS=521.421428
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 86.1109; sirius atomic difference: 6C, 14H); potential ISF/adduct/isotope [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IW5
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IW5
SCANS=3232
ADDUCT=[M+H]+
EXACTMASS=520.41412767
FORMULA=N/A
SPLASH=splash10-0v4l-1788790000-4e5d6ba35a8d20e12e0d
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
83.08447	32.0
85.06542	37.0
95.08453	68.0
97.06414	54.0
107.09148	53.0
115.96455	22.0
123.11829	47.0
129.05893	29.0
133.09732	39.0
137.13284	24.0
143.08517	33.0
143.11542	18.0
145.09868	22.0
146.75557	38.0
147.06456	31.0
149.44044	25.0
150.13313	41.0
152.14638	30.0
154.13223	44.0
159.11595	66.0
161.09467	63.0
161.13187	32.0
162.13542	42.0
163.15068	35.0
165.12627	41.0
171.09624	51.0
175.14958	80.0
177.16666	37.0
185.1353	38.0
189.14362	35.0
189.17007	45.0
191.1115	25.0
191.14772	88.0
191.18822	37.0
192.14687	35.0
193.12662	27.0
193.17355	30.0
196.1436	29.0
200.15135	35.0
201.16132	23.0
205.16032	26.0
211.17615	32.0
215.17744	44.0
221.19153	21.0
223.14302	34.0
223.17621	80.0
224.1731	44.0
225.1797	33.0
225.22057	88.0
226.16582	39.0
226.19116	33.0
229.12167	21.0
233.18672	50.0
235.0748	39.0
236.172	25.0
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241.15616	33.0
241.19609	34.0
242.19252	22.0
243.17155	24.0
245.19293	27.0
245.22545	55.0
247.12668	24.0
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249.1837	38.0
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259.237	19.0
261.18298	38.0
262.25574	23.0
263.24356	26.0
264.24243	23.0
267.22015	25.0
275.12863	44.0
277.1973	27.0
277.24695	19.0
279.21436	28.0
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280.04785	27.0
284.82132	38.0
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297.23761	42.0
301.13425	27.0
309.26233	29.0
317.25403	26.0
329.28482	29.0
333.13245	30.0
333.26962	18.0
335.14603	27.0
338.15759	21.0
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341.30112	36.0
343.293	25.0
347.0957	22.0
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353.25946	25.0
353.29095	29.0
353.32224	26.0
355.25809	22.0
356.27289	43.0
361.27802	59.0
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369.29031	92.0
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374.27466	24.0
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375.36746	72.0
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385.31601	62.0
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447.34186	25.0
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465.23248	28.0
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466.3703	31.0
467.3717	80.0
481.28027	16.0
482.36444	29.0
482.42236	17.0
483.38364	51.0
485.30896	24.0
485.40231	99.0
486.40164	51.0
487.39978	22.0
487.43832	19.0
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490.63815	21.0
501.3107	26.0
501.38644	127.0
502.40048	68.0
502.91489	22.0
503.36597	53.0
503.41153	225.0
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507.40927	25.0
518.39215	85.0
518.44287	20.0
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519.40314	106.0
520.31531	35.0
521.27209	25.0
521.31238	25.0
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521.42285	262.0
522.25342	20.0
522.36407	23.0
522.42145	47.0
523.33789	26.0
523.40869	49.0
523.60645	62.0
525.27704	32.0
525.33337	86.0
715.5343	56.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IW6
PEPMASS=521.421532
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 86.111; sirius atomic difference: 6C, 15H, -2O, 1P) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IW6
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IW6
SCANS=3233
ADDUCT=[M+H]+
EXACTMASS=520.414232107658
FORMULA=N/A
SPLASH=splash10-00di-2825090000-d4487f362afedf126098
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=N/A
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
69.06772	26.0
95.08242	26.0
97.09699	26.0
109.09911	26.0
111.12077	26.0
119.08457	26.0
123.11966	53.0
125.09447	26.0
133.10358	79.0
184.07558	53.0
189.16185	26.0
235.16788	26.0
249.18832	26.0
279.22772	26.0
281.05048	26.0
329.28177	53.0
347.29962	132.0
485.38904	26.0
521.34253	105.0
521.41351	211.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IW7
PEPMASS=521.42156
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 86.1111; sirius atomic difference: 6C, 14H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IW7
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IW7
SCANS=3234
ADDUCT=[M+H]+
EXACTMASS=520.41425986
FORMULA=N/A
SPLASH=splash10-0uk9-1467790000-d6f1b6371521e77359f8
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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95.08875	22.0
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101.05948	32.0
121.09884	26.0
129.04532	23.0
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137.09703	32.0
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151.1263	33.0
153.08742	36.0
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187.1564	65.0
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263.20172	34.0
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297.06827	26.0
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401.29645	33.0
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443.379	31.0
444.39322	30.0
447.362	44.0
449.88846	29.0
456.26401	22.0
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459.26987	37.0
465.38531	73.0
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469.42245	38.0
477.25229	30.0
479.26505	48.0
483.32599	33.0
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484.38425	54.0
485.39142	53.0
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503.36945	50.0
503.41342	50.0
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518.28448	26.0
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519.28009	42.0
519.36945	45.0
520.39941	29.0
520.45544	52.0
521.37555	28.0
521.41498	105.0
522.41608	55.0
522.60626	26.0
523.61145	34.0
525.22913	30.0
525.42792	21.0
605.56329	34.0
713.21033	23.0
750.18982	25.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IW8
PEPMASS=521.421563
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 86.1111; sirius atomic difference: 6C, 14H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IW8
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IW8
SCANS=3235
ADDUCT=[M+H]+
EXACTMASS=520.414262643612
FORMULA=N/A
SPLASH=splash10-00dr-3966550000-b84b6297c5043dd0f523
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
28.12349	72.3
41.03958	158.9
43.05334	63.4
43.23376	13.2
46.06601	14.0
55.01861	175.3
55.03999	16.1
55.05414	75.8
55.18192	41.1
57.07014	792.6
58.07268	178.3
61.63699	20.0
67.05479	707.2
67.08528	16.1
69.07024	817.7
69.20673	26.9
69.41225	26.1
69.43844	28.3
69.76182	14.4
71.04715	45.0
71.08477	466.4
71.44346	49.0
71.56398	10.1
77.50278	14.1
79.05324	135.9
81.07011	2159.1
81.23839	9.6
81.65785	23.1
83.08563	958.6
83.12251	23.0
84.08933	133.0
85.10101	187.3
85.13836	6.0
86.06641	140.6
86.09496	192.8
86.12069	14.3
86.98061	14.7
87.0069	147.0
89.37725	25.0
91.0556	110.2
93.07055	59.2
93.28202	21.0
94.30249	32.5
95.08512	903.2
95.1254	61.7
95.18596	31.1
95.21629	97.1
95.24401	42.8
95.38963	37.8
95.42432	39.8
95.52217	18.0
96.0852	74.0
96.54774	10.0
97.10136	582.4
97.21194	38.2
99.07948	71.1
100.04384	14.3
100.2422	23.5
101.05859	46.1
103.06394	179.7
104.10587	1705.9
104.15129	26.5
105.06845	368.0
105.10911	108.0
105.12734	13.1
107.08352	188.8
109.06424	700.5
109.09924	583.2
109.3282	22.7
109.53045	17.9
111.04466	331.4
111.07829	211.3
111.11748	426.0
111.15725	6.1
111.4436	46.1
112.12016	44.0
113.09552	46.2
113.20976	49.8
113.25073	14.2
114.20572	72.0
115.03691	58.1
119.08588	79.3
121.10185	573.3
121.13862	31.2
121.32542	23.0
122.9725	143.1
123.07983	185.6
123.11615	907.2
123.16558	5.1
123.63619	23.7
124.08179	50.2
125.06464	44.2
125.1324	306.1
125.16685	13.8
126.63938	12.0
127.00163	5.5
127.07505	1091.7
127.11159	316.0
127.35656	19.3
128.07782	94.9
129.06618	123.0
129.08957	332.0
131.08522	453.9
133.10005	103.6
135.08008	97.0
135.11652	181.0
135.65041	26.0
137.05997	3235.6
137.09279	159.0
137.13177	369.3
137.19383	57.0
137.2137	21.4
137.25575	18.1
139.07379	67.0
139.11469	194.6
139.15019	35.5
139.54866	41.3
141.1266	526.1
141.17369	15.0
141.29419	22.1
141.37587	18.0
141.71513	27.0
143.07259	76.7
143.09662	111.5
143.10664	159.2
145.09962	497.3
146.1039	126.0
147.08282	215.8
147.11655	252.3
147.33604	11.4
148.08244	73.3
149.00124	81.1
149.09467	41.3
149.11519	61.6
149.1331	25.0
149.19681	15.3
151.11102	252.5
151.14832	130.2
151.29538	10.9
153.09129	347.8
153.127	184.3
154.02679	62.2
154.13422	48.5
154.98006	31.9
155.08749	128.1
155.1035	164.2
155.14151	214.8
157.08026	56.1
157.10101	207.9
157.1573	9.3
159.08844	115.7
159.11725	112.6
160.11931	138.3
161.09448	85.2
161.13301	203.0
163.11198	162.4
163.14668	388.9
163.1879	12.0
163.22281	33.2
163.59795	22.4
164.15202	16.5
165.10939	101.2
165.12631	281.0
165.16118	223.8
165.21091	5.0
166.12961	103.9
167.03285	54.8
167.10974	180.3
167.14302	46.1
168.97795	44.0
169.11992	101.8
170.99557	13.0
171.07658	106.0
171.1026	170.7
171.162	70.2
172.11784	22.0
173.13243	83.5
175.1133	135.5
175.14693	258.3
177.12491	13.0
177.16721	133.9
178.16309	86.1
179.14099	233.6
179.28357	23.0
181.15561	73.0
182.08372	34.0
183.13181	113.1
184.07262	2852.9
184.46106	5.0
185.07709	154.4
185.15137	29.0
187.14482	55.8
189.12605	301.0
189.16406	353.3
190.16281	99.0
191.10539	145.8
191.16145	9.1
191.17755	234.9
192.10071	98.6
193.01222	29.2
193.15828	166.7
193.23026	33.6
194.16095	89.6
195.17026	277.4
197.01114	62.3
197.08315	74.5
199.03107	99.4
199.14917	189.5
200.15009	35.2
201.12378	104.5
201.16026	100.5
201.67322	16.4
202.12396	134.2
202.75648	7.3
203.14145	161.2
203.17761	206.0
203.32109	41.0
203.9415	27.0
203.99106	36.0
205.05498	25.1
205.15921	67.0
205.18736	150.4
205.32933	41.7
207.17184	403.8
207.21019	148.8
209.15199	315.9
209.1871	119.1
211.04449	84.0
211.06148	46.9
211.16556	85.0
211.37785	19.1
213.02441	60.8
213.16397	79.8
215.17964	96.6
215.47104	19.1
217.1566	106.2
217.19171	66.4
218.15202	85.6
218.19409	127.4
218.61838	30.3
219.13478	46.2
219.16881	47.0
219.19795	104.7
221.15152	139.9
221.18694	54.8
221.22395	193.2
221.27464	35.1
221.30074	20.6
221.72137	49.3
222.15468	34.1
222.81476	63.2
223.1205	25.6
223.17007	273.7
224.1714	48.2
225.05527	44.6
225.16324	163.8
225.87086	5.0
226.02699	118.2
227.05792	66.5
228.17636	26.4
229.0276	31.3
229.12337	112.2
229.15253	87.7
229.19096	53.4
231.06412	30.5
231.17632	169.4
231.20697	189.3
232.21774	178.4
233.19084	194.8
235.16553	236.5
236.16666	28.3
237.14455	99.4
237.18237	101.3
237.21527	5.0
237.60516	43.5
239.12657	93.2
239.1636	44.3
240.12752	84.1
241.11163	38.8
241.14003	485.7
241.17525	178.1
241.21434	104.2
242.09958	135.6
243.21573	319.7
243.27368	12.0
245.15147	142.2
245.19412	193.1
245.22356	489.8
245.28436	14.6
245.68349	30.0
247.16872	202.1
247.20731	309.2
247.24524	91.0
248.20718	43.3
249.11198	51.1
249.18018	74.9
249.22006	154.1
249.53493	59.3
249.85495	99.0
251.04807	34.4
251.1937	149.3
253.19638	13.8
255.15353	165.0
255.16992	121.1
255.20892	113.4
257.10034	59.2
257.15057	173.1
257.18579	168.6
257.22604	162.7
257.26904	5.0
257.57162	14.0
258.11072	76.0
258.22833	37.6
259.06897	150.8
259.10825	166.0
259.17099	272.6
259.2048	288.1
260.04855	90.3
261.18173	19.0
261.22031	138.6
262.25629	41.5
263.19919	349.8
263.23627	518.7
263.64423	28.7
264.98907	33.0
265.04843	256.3
265.216	155.0
265.25012	103.3
265.60648	12.0
265.97903	99.8
266.01453	12.4
269.19067	451.7
271.17102	163.3
271.19846	99.6
272.20908	44.4
273.19818	39.4
275.20123	193.5
275.26517	11.0
276.16245	167.8
277.0647	121.4
277.21613	320.1
278.16904	60.0
278.58899	133.5
279.08273	67.6
279.10406	110.0
279.22983	1165.4
279.2886	11.7
279.62686	11.0
280.69205	10.0
281.09387	46.4
281.1871	85.2
281.23404	30.0
282.25153	89.3
283.05084	61.0
283.19852	30.2
285.12573	15.5
285.18509	57.4
285.21832	174.2
285.25815	104.9
287.19525	126.6
287.24042	218.5
289.21686	166.1
289.25403	87.7
291.08765	79.1
291.23065	219.0
291.59906	6.4
292.98309	7.0
293.11542	157.7
293.18332	203.2
294.10516	239.8
295.0878	13.4
295.22733	165.2
296.24982	78.1
297.17725	38.8
297.21646	23.9
298.22281	90.2
299.19656	58.5
299.24243	32.1
302.13821	42.9
302.67175	82.3
303.16302	66.0
303.21896	101.0
305.24771	172.7
305.56302	24.7
307.19305	32.0
307.26459	147.4
307.32385	6.1
307.72974	39.1
309.16501	14.1
311.23529	204.1
311.26096	144.4
312.58038	39.2
312.60071	10.3
313.21783	216.2
313.24683	117.9
315.15662	173.2
315.23911	107.5
315.26666	63.0
315.30508	78.5
316.0116	87.1
317.28333	81.1
317.63699	5.0
319.13187	112.1
319.16971	15.4
319.24319	23.0
320.10748	10.3
320.31055	38.7
321.14767	88.0
321.18707	5.4
321.22379	118.1
321.25763	101.8
322.09784	139.7
323.16373	218.2
323.23328	10.2
325.24734	11.6
325.2807	114.8
327.05658	48.5
327.22711	16.0
327.26782	187.9
329.24615	131.2
329.28217	121.6
329.78601	14.1
330.31912	53.2
331.05176	47.9
331.24734	138.0
331.29135	88.8
331.33203	85.9
331.65491	74.5
332.30676	96.6
333.05917	12.0
333.15582	104.1
333.24045	59.6
334.15247	116.4
335.104	53.6
335.16354	362.2
335.2153	39.6
336.14664	158.3
337.17218	149.0
337.24835	48.2
337.28735	71.7
337.53064	65.3
339.26044	158.9
339.30185	54.1
341.11795	91.8
341.24649	293.0
341.28085	319.7
341.36072	8.0
342.28073	8.4
343.22565	163.5
343.26413	76.7
343.32956	122.2
343.60492	16.8
344.27109	62.0
345.11066	259.8
345.24603	11.0
345.27618	281.8
345.31259	75.9
346.11899	64.5
346.19122	122.0
347.29108	536.4
348.33344	40.8
349.30347	78.7
349.3418	222.8
349.40683	7.2
349.44394	19.3
350.21222	90.6
350.4816	60.2
351.27228	277.5
351.34149	23.2
351.37268	9.0
353.10663	156.5
353.1604	8.2
353.27438	140.2
353.31259	105.4
354.2478	171.2
355.21509	35.4
355.2645	224.8
355.29211	234.2
357.27811	411.7
358.2529	112.4
358.27957	214.7
359.16104	148.6
359.25449	247.2
359.29013	322.4
359.65729	17.9
360.29434	145.0
361.24127	82.7
361.31003	137.1
363.15829	177.0
363.18289	135.6
363.32391	126.2
365.28687	94.2
366.17758	154.5
367.25824	45.1
367.30069	56.6
369.27795	407.9
369.31308	129.4
369.34924	20.3
369.75491	28.6
370.04254	35.2
370.26584	124.6
371.29633	532.1
372.32849	52.7
373.2309	38.2
373.30832	616.2
374.16174	56.9
374.31476	47.6
374.50583	24.7
375.03708	104.7
375.21146	33.4
375.28494	317.4
375.3186	293.8
375.89322	50.3
376.22089	33.8
376.32397	65.0
377.26822	230.0
377.32956	27.0
378.29694	52.4
378.32446	9.0
379.16418	166.7
379.28564	183.3
379.33099	77.7
380.15173	17.0
380.26025	49.8
381.12439	202.2
381.17383	108.8
381.27823	95.1
382.17642	81.9
383.28735	108.3
383.33163	30.7
384.28793	250.6
384.36786	8.2
385.30209	31.2
386.07358	8.2
386.30585	52.2
387.18808	18.0
387.28906	272.8
387.32361	197.1
388.18356	25.2
388.33417	28.6
389.30133	337.6
389.94592	20.7
390.30731	85.5
391.28979	154.3
391.31787	194.3
391.35727	670.9
391.52487	21.7
392.07822	33.2
392.28302	39.0
392.66861	72.8
393.26089	48.4
393.29587	289.0
393.33176	279.1
394.07837	9.6
394.33041	12.4
397.2746	168.6
397.30582	119.0
399.29153	105.7
399.32132	43.6
401.25314	13.7
401.29089	71.0
401.34021	67.0
401.64969	8.1
403.12433	22.2
403.35342	119.9
403.47754	15.0
405.17676	9.1
405.22433	66.9
405.30588	115.8
405.3761	168.8
406.38098	35.8
407.19754	227.8
407.31229	563.9
407.35623	105.2
407.40115	64.3
407.46118	18.0
409.20422	72.3
410.30283	23.2
411.32648	99.4
412.32471	77.7
412.44095	29.8
413.33093	44.1
414.2641	23.0
416.70413	57.0
417.20001	45.8
417.38428	11.1
418.08536	121.8
418.21301	217.1
419.25577	282.1
419.32611	24.0
419.38315	111.0
420.25244	13.1
421.15683	91.2
421.19406	121.0
421.23419	32.3
421.2655	35.3
421.3497	109.1
421.37961	108.0
421.41968	26.4
423.23041	29.4
423.36322	96.1
425.37939	6.1
426.33609	70.2
426.54852	16.1
427.35519	85.3
430.0498	36.4
431.328	22.1
431.36392	57.6
433.06378	19.3
433.25812	159.4
433.28409	187.0
433.32785	29.0
433.36896	76.0
435.3493	11.2
436.27408	33.1
439.30508	69.0
439.36215	316.3
439.47314	5.1
442.30457	85.3
443.05627	86.3
443.25525	108.9
443.39197	92.8
444.0047	35.5
444.38559	91.1
445.02414	71.9
445.04611	22.0
447.28433	48.6
449.36938	424.0
449.69516	43.0
450.03003	14.4
450.10815	39.0
450.32996	55.3
450.35388	82.4
453.59451	32.5
457.10779	154.9
457.15121	23.0
457.2352	47.6
457.28506	47.2
457.36469	133.1
457.40057	298.4
458.07367	13.2
458.27539	12.5
458.39377	14.0
458.6546	30.7
459.2915	184.3
459.37442	31.9
460.29395	29.3
461.26404	166.7
461.28687	130.1
461.379	46.5
462.22836	34.1
463.39581	21.1
464.23462	9.0
467.26053	105.5
467.31171	83.0
467.35144	1729.7
467.37973	1647.0
467.47635	21.0
467.6925	12.6
467.93619	39.7
468.34439	226.2
468.38339	380.7
470.28589	16.2
471.32718	63.1
472.78305	161.2
472.87613	7.1
475.17026	27.0
475.27905	51.0
475.37665	735.2
476.1181	133.0
476.38455	47.1
476.58142	50.1
477.30783	146.4
477.39777	75.1
479.2724	25.1
481.1167	36.0
485.26917	75.7
485.39059	2286.8
485.71893	15.3
485.8421	47.0
485.90366	27.6
485.96481	23.2
486.0416	56.0
486.26395	74.0
486.36209	240.0
486.65555	84.4
486.71936	14.9
488.75311	17.1
489.33685	350.0
489.53888	83.1
489.98923	31.9
490.22888	27.1
492.26614	92.9
501.04434	16.0
502.12708	20.8
503.28549	396.2
503.40561	2431.8
503.54175	27.0
503.6655	26.9
503.71008	25.0
503.78586	71.3
503.82101	17.1
503.91019	113.1
503.97531	97.2
504.02692	8.0
504.10931	10.4
504.18884	33.4
504.33517	64.1
504.40958	506.8
504.48303	6.0
504.74847	50.1
504.90491	15.1
505.29871	34.4
505.48334	38.4
508.37381	42.3
518.52966	24.5
519.23816	57.1
521.05481	95.6
521.12231	35.2
521.17346	59.7
521.21606	71.4
521.29541	2706.4
521.37732	3095.0
521.41858	4564.6
521.55109	51.0
521.67529	12.4
521.7724	77.7
521.86078	46.0
521.90649	68.9
521.95709	21.8
522.01825	20.5
522.05371	32.9
522.13013	90.4
522.17865	18.3
522.23621	130.4
522.29462	548.2
522.35712	844.7
522.422	620.0
522.52844	38.1
522.56018	30.1
522.81458	13.1
522.87024	15.0
523.29974	32.0
524.82825	11.1
599.35052	136.1
622.25549	21.1
649.33185	9.2
649.66785	104.4
650.05896	15.1
677.57208	29.1
683.16547	154.0
705.32477	22.7
730.8797	60.4
762.22095	29.0
785.68079	7.0
802.04425	25.8
860.46637	28.8
894.68793	113.7
1037.71228	56.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IW9
PEPMASS=521.421632
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 86.1111; sirius atomic difference: 6C, 14H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IW9
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IW9
SCANS=3236
ADDUCT=[M+H]+
EXACTMASS=520.41433221
FORMULA=N/A
SPLASH=splash10-00di-0244490000-af791255d3a33530438c
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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537.28851	29.0
539.33136	21.0
854.80371	29.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IWA
PEPMASS=521.421671
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 86.1112; sirius atomic difference: 4C, 16H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IWA
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IWA
SCANS=3237
ADDUCT=[M+H]+
EXACTMASS=520.41437096
FORMULA=N/A
SPLASH=splash10-00di-0225390000-eaa259f5ccd8586d4c89
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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97.0671	38.0
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222.1544	30.0
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269.1102	31.0
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461.22702	32.0
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521.27661	38.0
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523.10034	16.0
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525.27618	17.0
525.31085	34.0
525.45349	22.0
540.3363	22.0
639.33295	24.0
804.43933	30.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IWB
PEPMASS=521.421664
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 86.1112; sirius atomic difference: 4C, 16H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IWB
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IWB
SCANS=3238
ADDUCT=[M+H]+
EXACTMASS=520.41436358
FORMULA=N/A
SPLASH=splash10-00di-0104390000-6d47e940677ce53e021f
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
137.0968	34.0
143.58159	41.0
175.11307	30.0
257.21213	18.0
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314.84671	22.0
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354.30078	16.0
360.86069	25.0
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384.87988	17.0
400.27292	34.0
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451.16153	20.0
459.2337	25.0
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476.24579	21.0
486.41174	16.0
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501.3898	26.0
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507.36176	20.0
518.35889	23.0
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521.42145	156.0
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523.29626	25.0
523.33636	23.0
523.42657	60.0
524.32892	45.0
735.37994	19.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IWC
PEPMASS=521.421684
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 86.1112; sirius atomic difference: 1C, 10H, 1B, 5N, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IWC
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IWC
SCANS=3239
ADDUCT=[M+H]+
EXACTMASS=520.41438387
FORMULA=N/A
SPLASH=splash10-00di-0145390000-6656ca35ee54af63f76a
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
80.94915	35.0
135.88937	38.0
189.00668	47.0
208.17812	30.0
233.18646	33.0
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250.89825	35.0
255.06175	37.0
265.21875	22.0
277.26871	22.0
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299.11664	36.0
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345.23996	24.0
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349.30225	28.0
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351.25287	20.0
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383.34122	28.0
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444.2424	22.0
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468.35425	22.0
475.38257	27.0
476.17395	28.0
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485.33374	22.0
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488.3822	24.0
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521.42206	172.0
522.41241	53.0
522.59082	25.0
523.27814	39.0
523.90796	25.0
525.27631	24.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IWD
PEPMASS=521.421719
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 86.1112) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IWD
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IWD
SCANS=3240
ADDUCT=[M+H]+
EXACTMASS=520.4144191
FORMULA=N/A
SPLASH=splash10-00di-0135790000-fde5e4eb24363d50c59f
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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188.11577	31.0
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524.34705	55.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IWE
PEPMASS=521.421715
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 86.1112; sirius atomic difference: 6C, 14H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IWE
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IWE
SCANS=3241
ADDUCT=[M+H]+
EXACTMASS=520.41441486
FORMULA=N/A
SPLASH=splash10-0fk9-0545290000-ae60464014f3efa37f3f
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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101.05917	78.0
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537.35211	38.0
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591.39331	22.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IWF
PEPMASS=521.42172
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 86.1112) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IWF
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IWF
SCANS=3242
ADDUCT=[M+H]+
EXACTMASS=520.41441992
FORMULA=N/A
SPLASH=splash10-00di-1124390000-b880f4bc5cf1133770ad
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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624.8053	18.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IWG
PEPMASS=521.421782
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 86.1113; sirius atomic difference: 6C, 14H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IWG
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IWG
SCANS=3243
ADDUCT=[M+H]+
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FORMULA=N/A
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MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_MODEL=maXis impact
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666.35999	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IWH
PEPMASS=521.421821
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 86.1113; sirius atomic difference: 6C, 14H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IWH
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IWH
SCANS=3244
ADDUCT=[M+H]+
EXACTMASS=520.414521319002
FORMULA=N/A
SPLASH=splash10-0fkc-4957460000-d1a4bcb82b478259b6a8
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=N/A
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
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485.39075	40.0
503.4144	53.0
504.3085	13.0
521.41821	92.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IWI
PEPMASS=521.421885
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 86.1114; sirius atomic difference: 4C, 16H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IWI
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IWI
SCANS=3245
ADDUCT=[M+H]+
EXACTMASS=520.41458527
FORMULA=N/A
SPLASH=splash10-00di-0245490000-5b9f9a1256435707b818
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IWJ
PEPMASS=521.421889
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 86.1114; sirius atomic difference: 5C, 14H, 2N, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IWJ
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IWJ
SCANS=3246
ADDUCT=[M+H]+
EXACTMASS=520.41458895
FORMULA=N/A
SPLASH=splash10-00y1-1349770000-9b064c2dea38ea2d90c8
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IWK
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IWK
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IWK
SCANS=3247
ADDUCT=[M+H]+
EXACTMASS=520.41452254
FORMULA=N/A
SPLASH=splash10-00di-0224590000-e91ce06a1ccfe4769391
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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525.4328	28.0
1014.52576	24.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IWL
PEPMASS=521.421853
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 86.1114; sirius atomic difference: 6C, 14H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IWL
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IWL
SCANS=3248
ADDUCT=[M+H]+
EXACTMASS=520.41455253
FORMULA=N/A
SPLASH=splash10-0hb9-0476950000-0b80acdc14aa9ad42a37
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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523.60468	25.0
524.2489	18.0
525.30548	26.0
525.3418	30.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IWM
PEPMASS=521.421993
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 86.1115; sirius atomic difference: 4C, 16H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IWM
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IWM
SCANS=3249
ADDUCT=[M+H]+
EXACTMASS=520.41469283
FORMULA=N/A
SPLASH=splash10-00di-0253590000-c259a6b710b5bf6b124d
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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111.11518	34.0
123.04279	27.0
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521.27686	44.0
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521.42102	505.0
522.41724	116.0
523.35645	21.0
524.80884	24.0
525.31396	34.0
525.42188	23.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IWN
PEPMASS=521.421949
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 86.1114; sirius atomic difference: 6C, 14H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IWN
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IWN
SCANS=3250
ADDUCT=[M+H]+
EXACTMASS=520.41464923
FORMULA=N/A
SPLASH=splash10-00di-1335390000-d01fab5622041b3cdfbc
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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93.0305	36.0
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109.09886	32.0
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523.35107	25.0
523.44763	34.0
524.43237	29.0
531.67999	38.0
539.26941	26.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IWO
PEPMASS=521.421975
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 86.1115; sirius atomic difference: 6C, 14H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IWO
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IWO
SCANS=3251
ADDUCT=[M+H]+
EXACTMASS=520.41467507
FORMULA=N/A
SPLASH=splash10-00di-0355490000-9fbbd91860d0163cc6fe
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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524.44287	68.0
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684.15479	18.0
735.43329	32.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IWP
PEPMASS=521.421971
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 86.1115) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IWP
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IWP
SCANS=3252
ADDUCT=[M+H]+
EXACTMASS=520.41467147
FORMULA=N/A
SPLASH=splash10-00di-0334690000-501b78322204f2fea303
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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523.29254	60.0
523.37872	29.0
523.42822	103.0
524.34265	31.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IWQ
PEPMASS=521.42204
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 86.1115; sirius atomic difference: 6C, 14H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IWQ
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IWQ
SCANS=3253
ADDUCT=[M+H]+
EXACTMASS=520.414740327604
FORMULA=N/A
SPLASH=splash10-00dj-3923160000-2a79faee874e27b81820
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=N/A
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
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467.38663	53.0
485.30939	13.0
485.40585	40.0
503.41089	53.0
519.78723	13.0
521.26642	13.0
521.34381	40.0
521.4212	382.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IWR
PEPMASS=521.422071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 86.1116) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IWR
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IWR
SCANS=3254
ADDUCT=[M+H]+
EXACTMASS=520.41477145
FORMULA=N/A
SPLASH=splash10-05fs-0439480000-c21aee7faad51af45049
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
123.04368	33.0
142.94981	33.0
159.075	43.0
187.11124	36.0
189.16309	24.0
208.17511	32.0
219.16347	22.0
232.10545	28.0
272.96497	33.0
292.9733	22.0
304.24249	23.0
311.25812	26.0
329.28055	28.0
333.24487	22.0
337.23959	20.0
345.27838	26.0
347.28955	92.0
361.30142	31.0
367.86844	23.0
373.26154	26.0
385.2128	24.0
436.36176	34.0
439.31256	19.0
451.15289	27.0
476.09842	17.0
478.31577	31.0
479.27905	21.0
489.40244	25.0
501.37952	20.0
503.42319	20.0
505.3067	36.0
506.39941	37.0
519.25922	27.0
519.40875	23.0
519.46893	26.0
520.23267	20.0
521.35065	54.0
521.41406	61.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IWS
PEPMASS=521.422029
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 86.1115; sirius atomic difference: 4C, 16H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IWS
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IWS
SCANS=3255
ADDUCT=[M+H]+
EXACTMASS=520.41472882
FORMULA=N/A
SPLASH=splash10-00di-0346590000-7db837721e1922867abd
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
99.04348	29.0
123.11305	37.0
124.29739	28.0
133.09642	33.0
137.09511	29.0
145.10121	35.0
147.11147	34.0
164.06595	18.0
165.16385	29.0
166.06401	22.0
171.90118	42.0
179.17949	30.0
181.05493	22.0
184.07886	21.0
184.89784	45.0
189.12463	27.0
189.1622	55.0
190.16611	48.0
193.34601	18.0
201.12607	26.0
204.14258	45.0
204.175	25.0
207.13194	21.0
207.17085	48.0
221.15434	47.0
222.14983	18.0
226.93939	29.0
229.19998	30.0
232.09024	27.0
247.16495	41.0
249.21645	28.0
256.80734	32.0
261.22629	26.0
261.86612	24.0
275.19769	37.0
277.21277	51.0
279.22858	74.0
283.23959	24.0
289.13071	29.0
307.64386	35.0
309.27911	21.0
311.26865	16.0
322.28671	33.0
324.0654	18.0
325.0032	22.0
325.06549	41.0
327.26862	59.0
329.28186	48.0
333.21667	29.0
335.18018	27.0
335.20862	18.0
343.23218	26.0
347.29297	151.0
347.5755	18.0
348.29947	97.0
351.24042	17.0
355.00903	36.0
359.28516	29.0
359.76956	34.0
363.28696	56.0
364.27353	34.0
365.30115	27.0
366.29703	21.0
371.34708	22.0
379.27551	29.0
384.20755	29.0
387.2908	25.0
389.91873	23.0
391.29041	20.0
403.32117	29.0
433.1813	27.0
437.20978	37.0
437.38327	24.0
438.22464	23.0
439.3537	62.0
448.47226	39.0
456.20383	29.0
459.23691	33.0
460.81052	28.0
465.24808	18.0
466.39377	24.0
467.38123	24.0
468.35504	31.0
475.38181	73.0
476.38083	54.0
481.22949	20.0
483.2944	26.0
483.35675	32.0
483.40448	43.0
485.33154	51.0
485.37811	58.0
486.36267	26.0
486.4032	33.0
497.18015	42.0
501.36728	17.0
501.40906	33.0
501.54807	41.0
503.36783	53.0
504.37912	24.0
504.41925	60.0
505.34555	31.0
518.25775	31.0
518.47809	23.0
519.24841	18.0
519.35901	36.0
519.39777	65.0
520.37756	22.0
520.41797	27.0
521.24774	19.0
521.32397	55.0
521.4259	401.0
522.27075	32.0
522.42316	147.0
523.31323	24.0
523.36578	54.0
523.61511	43.0
523.65253	28.0
525.3504	20.0
541.80084	31.0
542.30109	33.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IWT
PEPMASS=521.42218
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 86.1117; sirius atomic difference: 6C, 14H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IWT
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IWT
SCANS=3256
ADDUCT=[M+H]+
EXACTMASS=520.41487983423
FORMULA=N/A
SPLASH=splash10-00dj-5934150000-dd2c1af10898c29aa52a
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=N/A
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
45.03472	53.0
55.05326	26.0
59.05028	53.0
67.05325	53.0
69.06915	105.0
81.07007	105.0
91.05609	26.0
93.07137	53.0
95.08803	158.0
97.10125	79.0
105.06947	26.0
107.08723	79.0
109.06812	26.0
109.105	53.0
111.11629	53.0
115.11061	26.0
121.09984	79.0
123.11799	53.0
125.09909	53.0
133.10666	79.0
135.11862	79.0
137.09441	26.0
139.11452	79.0
147.11821	53.0
149.13469	26.0
159.1378	26.0
161.13077	26.0
163.14516	53.0
169.12192	26.0
184.07495	53.0
189.16507	158.0
207.17531	211.0
225.19183	53.0
249.18488	53.0
249.22055	26.0
279.23328	105.0
311.28079	53.0
329.28745	105.0
345.27875	26.0
347.30005	316.0
355.26581	26.0
357.27603	26.0
363.2923	26.0
375.29211	26.0
449.38324	26.0
457.40445	26.0
467.388	53.0
475.38593	26.0
485.3978	26.0
485.41959	26.0
503.40891	53.0
521.34814	54.0
521.42554	598.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IWU
PEPMASS=521.422124
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 86.1116; sirius atomic difference: 6C, 14H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IWU
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IWU
SCANS=3257
ADDUCT=[M+H]+
EXACTMASS=520.41482393
FORMULA=N/A
SPLASH=splash10-0uxr-0356790000-3f239426f11cc7a37f48
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
80.50953	25.0
84.3091	33.0
87.04085	35.0
95.08492	80.0
109.10418	26.0
111.11289	54.0
115.03797	47.0
121.1019	28.0
123.11614	75.0
125.05879	22.0
125.12967	21.0
127.10822	24.0
129.05292	18.0
139.07462	35.0
139.1485	41.0
147.10196	25.0
149.0937	26.0
151.11316	34.0
157.09857	27.0
161.13263	29.0
163.14513	55.0
165.12932	26.0
165.16197	27.0
172.14352	30.0
177.08403	22.0
187.10793	37.0
189.16515	27.0
190.16353	30.0
191.18019	34.0
193.15614	26.0
195.13402	24.0
200.02991	28.0
205.16063	32.0
208.18074	33.0
209.15463	32.0
211.14438	27.0
219.17084	25.0
221.05215	20.0
221.15135	49.0
222.15135	27.0
222.18863	16.0
223.1687	35.0
224.173	23.0
229.97984	17.0
236.24013	31.0
237.14626	34.0
238.14307	35.0
239.09634	30.0
239.161	32.0
240.13899	18.0
241.07744	46.0
243.17863	20.0
249.18513	32.0
249.22507	30.0
251.19736	39.0
255.21193	24.0
259.08279	31.0
261.26315	23.0
262.19302	24.0
263.27014	40.0
266.24991	27.0
269.40994	19.0
275.16104	39.0
275.19507	48.0
276.04077	40.0
277.24219	27.0
279.16034	38.0
280.23669	30.0
293.17532	37.0
293.23859	28.0
294.25299	28.0
297.25989	25.0
301.21069	35.0
304.19882	26.0
305.2457	42.0
306.23999	22.0
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316.27924	23.0
317.20245	27.0
317.24512	29.0
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319.26242	28.0
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323.09052	18.0
325.28915	33.0
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331.267	27.0
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335.28967	42.0
341.24936	33.0
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345.28192	20.0
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356.25949	25.0
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365.29758	33.0
369.30991	16.0
370.27612	25.0
370.32535	25.0
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375.32474	57.0
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378.3161	21.0
380.28192	23.0
381.28943	61.0
384.29919	32.0
389.34387	35.0
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403.35098	78.0
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410.40649	20.0
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418.3317	18.0
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483.29871	21.0
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484.43008	49.0
485.34286	81.0
485.38922	48.0
486.41519	30.0
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487.41959	46.0
488.41589	19.0
501.23807	19.0
501.39444	52.0
502.40491	72.0
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503.40359	410.0
504.40692	173.0
505.40601	66.0
506.42831	30.0
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508.56549	16.0
518.32812	31.0
518.3938	62.0
519.26526	32.0
519.31262	62.0
519.34052	86.0
519.39996	266.0
520.33282	62.0
520.37781	55.0
520.44849	24.0
521.26501	27.0
521.35468	39.0
521.41364	47.0
522.22821	18.0
522.40729	48.0
522.44794	16.0
522.59845	115.0
523.36389	72.0
523.4422	71.0
523.61182	39.0
524.43933	37.0
525.43353	31.0
542.33398	26.0
619.75244	27.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IWV
PEPMASS=521.422262
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 86.1118; sirius atomic difference: 6C, 14H; buddy atomic difference: 6C, 14H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IWV
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IWV
SCANS=3258
ADDUCT=[M+H]+
EXACTMASS=520.41496178033
FORMULA=N/A
SPLASH=splash10-00dj-5915260000-a1010b975e1c20d979e3
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=N/A
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
39.02193	26.0
69.06992	53.0
79.05389	26.0
81.0697	26.0
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93.0724	26.0
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107.08989	26.0
109.10474	53.0
119.08582	26.0
121.10275	53.0
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131.09021	53.0
133.09836	26.0
147.11813	53.0
184.07892	53.0
189.1633	26.0
207.17761	53.0
279.22696	26.0
311.27426	26.0
329.28598	53.0
347.29337	105.0
373.27686	26.0
393.08334	26.0
457.4035	53.0
467.38708	26.0
485.41254	26.0
503.41449	26.0
521.341	26.0
521.42163	237.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IWW
PEPMASS=521.422346
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 86.1118; sirius atomic difference: 6C, 14H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IWW
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IWW
SCANS=3259
ADDUCT=[M+H]+
EXACTMASS=520.415046002913
FORMULA=N/A
SPLASH=splash10-00di-1425190000-04fe2dcde74e87ca0ee1
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=N/A
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
69.06703	26.0
83.08454	26.0
104.105	26.0
105.0685	53.0
119.08352	26.0
123.117	26.0
137.09344	26.0
279.23029	53.0
281.04831	26.0
311.27029	26.0
329.28183	26.0
345.2731	26.0
347.29175	79.0
371.28564	26.0
407.3111	26.0
485.3949	26.0
503.40286	26.0
521.34851	26.0
521.42267	264.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IWX
PEPMASS=521.422364
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 86.1119; sirius atomic difference: 5C, 14H, 2N, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IWX
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IWX
SCANS=3260
ADDUCT=[M+H]+
EXACTMASS=520.4150643300001
FORMULA=N/A
SPLASH=splash10-00di-0123490000-1ba728450e4dbf357107
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
139.11279	28.0
141.09369	33.0
147.11346	35.0
155.11069	32.0
162.91083	37.0
174.89836	33.0
193.16174	32.0
193.42863	27.0
208.17938	32.0
218.2018	29.0
225.04556	37.0
247.13739	23.0
248.0939	26.0
259.24384	38.0
275.20413	50.0
279.2326	29.0
283.97803	35.0
285.82382	32.0
297.23059	21.0
307.18274	16.0
313.25641	22.0
316.98447	17.0
319.25995	33.0
329.28482	32.0
334.13919	49.0
341.28629	22.0
347.2908	93.0
348.29755	21.0
348.82751	25.0
355.2742	25.0
369.29391	36.0
375.31503	23.0
385.31143	32.0
386.13254	28.0
403.31668	29.0
405.29172	22.0
411.40891	43.0
412.68359	28.0
432.90143	16.0
441.30814	46.0
444.65265	33.0
448.76251	22.0
457.17169	21.0
457.21136	22.0
458.35098	21.0
460.23779	24.0
467.35226	18.0
467.38669	20.0
468.95563	28.0
470.3941	26.0
479.09857	23.0
481.3197	33.0
483.18256	21.0
483.24252	17.0
485.39288	33.0
487.38324	27.0
497.08401	28.0
501.38568	24.0
503.37238	16.0
504.39642	26.0
505.39844	35.0
518.20953	42.0
519.32135	34.0
519.37219	48.0
520.36096	26.0
521.18829	18.0
521.24213	26.0
521.29987	24.0
521.34338	32.0
521.42303	416.0
522.26062	27.0
522.33118	28.0
522.4306	108.0
522.55255	28.0
522.60223	29.0
523.13123	24.0
523.28369	46.0
523.42285	44.0
524.30481	36.0
524.35864	20.0
537.31958	23.0
541.33466	22.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IWY
PEPMASS=521.422319
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 86.1118; sirius atomic difference: 6C, 14H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IWY
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IWY
SCANS=3261
ADDUCT=[M+H]+
EXACTMASS=520.41501938
FORMULA=N/A
SPLASH=splash10-00di-1377790000-8d1248345592e162e835
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
80.94949	28.0
81.07097	40.0
86.1564	43.0
95.08208	39.0
101.01891	40.0
109.09828	41.0
117.06873	28.0
121.1001	22.0
130.0592	31.0
155.14032	29.0
168.1767	29.0
168.72118	24.0
171.11694	34.0
173.95033	28.0
184.88902	34.0
193.16743	36.0
201.16277	20.0
209.18785	30.0
215.17982	38.0
218.92838	28.0
220.45378	27.0
220.93417	32.0
221.21747	27.0
226.18413	21.0
228.59019	24.0
231.21303	31.0
233.23436	44.0
234.22769	24.0
241.19295	21.0
243.20799	22.0
245.19302	34.0
245.21927	32.0
255.04317	47.0
257.15277	32.0
259.19196	21.0
263.12805	16.0
263.211	18.0
265.13663	33.0
271.20602	33.0
273.22601	34.0
279.20767	24.0
281.24554	29.0
285.22723	44.0
286.25681	27.0
293.16559	25.0
293.24115	32.0
297.22394	23.0
300.13242	29.0
300.49155	23.0
316.27075	21.0
317.23959	39.0
317.27762	32.0
329.28531	30.0
332.23563	33.0
333.29004	35.0
341.18088	21.0
343.13766	22.0
343.26868	26.0
345.28366	17.0
347.28748	74.0
347.98721	18.0
348.29675	47.0
355.26395	28.0
361.27679	27.0
361.32703	29.0
366.2746	20.0
369.26035	44.0
375.28293	25.0
376.30701	31.0
383.30127	37.0
387.3013	20.0
389.29642	17.0
389.33224	32.0
391.28091	39.0
391.35495	35.0
392.29144	17.0
392.35739	24.0
393.2803	26.0
404.36349	35.0
405.38654	65.0
406.37357	41.0
408.31839	22.0
417.32986	23.0
419.37964	41.0
420.38553	28.0
422.19809	25.0
425.36813	19.0
432.38239	35.0
435.34921	26.0
454.78607	30.0
457.4057	51.0
459.35031	23.0
461.38623	19.0
463.18188	23.0
466.3696	24.0
467.38516	86.0
468.38907	43.0
469.38843	24.0
481.22324	29.0
484.35361	17.0
484.38284	18.0
485.39127	26.0
486.29123	23.0
486.41141	24.0
487.41318	69.0
489.40601	27.0
501.37897	20.0
502.39545	37.0
503.35422	33.0
503.40768	86.0
504.40649	44.0
505.42697	94.0
518.41498	17.0
519.26062	16.0
519.31671	24.0
519.36047	59.0
520.35217	21.0
520.39954	60.0
521.17926	27.0
521.2182	26.0
521.36633	90.0
521.41797	56.0
521.47717	26.0
522.38275	25.0
522.47791	18.0
522.59375	104.0
523.42578	27.0
523.60211	95.0
524.28394	19.0
524.35809	31.0
524.62549	29.0
524.81378	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IWZ
PEPMASS=521.422382
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 86.1119; sirius atomic difference: -4C, 10H, 1B, 7N, 1O; buddy atomic difference: 6C, 14H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IWZ
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IWZ
SCANS=3262
ADDUCT=[M+H]+
EXACTMASS=520.41508247
FORMULA=N/A
SPLASH=splash10-00di-1426490000-1024af2a618deef912c8
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
80.05585	38.0
95.07566	27.0
112.11592	22.0
119.08472	23.0
142.05869	23.0
145.09683	30.0
163.15091	28.0
167.14246	27.0
193.12286	31.0
195.17867	40.0
196.00253	26.0
227.17682	26.0
229.01469	25.0
235.21306	25.0
280.23007	27.0
281.26523	36.0
300.24588	29.0
301.28494	28.0
311.27362	40.0
322.27838	29.0
329.28671	29.0
345.23856	28.0
347.24585	24.0
347.29895	90.0
351.13394	18.0
360.23264	30.0
371.29926	21.0
374.97968	26.0
419.34299	22.0
427.31781	26.0
439.35229	19.0
455.14456	19.0
457.39005	27.0
467.38287	31.0
475.38794	24.0
485.31903	26.0
485.4046	33.0
496.75275	22.0
504.35986	16.0
518.36133	22.0
519.39752	39.0
520.44135	20.0
521.33069	80.0
521.41711	180.0
522.34076	25.0
522.41516	50.0
523.27765	28.0
523.33508	18.0
523.591	19.0
525.43689	41.0
751.44611	26.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IX0
PEPMASS=521.422469
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 86.112; sirius atomic difference: 6C, 14H; buddy atomic difference: 6C, 14H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IX0
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IX0
SCANS=3263
ADDUCT=[M+H]+
EXACTMASS=520.415168666549
FORMULA=N/A
SPLASH=splash10-00di-1923080000-9d7771c1fdb3f85cb245
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=N/A
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
59.04852	13.0
69.0685	26.0
81.06948	13.0
89.05833	13.0
93.06538	13.0
95.08201	13.0
97.10214	13.0
104.10409	26.0
107.08241	13.0
109.10015	26.0
119.0826	26.0
121.10416	26.0
123.11296	13.0
131.08687	26.0
133.09988	40.0
135.11674	13.0
137.09419	13.0
139.11099	26.0
147.11635	13.0
151.1075	13.0
155.10457	13.0
160.14075	13.0
173.13341	26.0
184.0713	53.0
185.07301	26.0
185.12875	13.0
187.15028	13.0
189.16336	53.0
207.17165	53.0
221.18307	13.0
233.22635	13.0
249.18347	13.0
263.20395	13.0
279.22971	40.0
311.27728	26.0
329.27887	26.0
345.27274	26.0
347.29404	79.0
357.31009	13.0
485.392	13.0
503.40948	79.0
521.33276	26.0
521.34888	40.0
521.42303	290.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IX1
PEPMASS=521.422487
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 86.112; sirius atomic difference: 6C, 14H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IX1
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IX1
SCANS=3264
ADDUCT=[M+H]+
EXACTMASS=520.415186898006
FORMULA=N/A
SPLASH=splash10-00di-4934080000-c1103d3105511572ef8e
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=N/A
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
67.05434	26.0
69.07027	132.0
83.0843	26.0
89.06036	26.0
93.06747	53.0
95.08549	53.0
97.10288	53.0
109.09948	53.0
111.11818	26.0
121.09881	53.0
123.11853	132.0
125.13284	26.0
131.08293	26.0
133.06332	26.0
133.1008	53.0
137.09512	26.0
137.13316	26.0
139.11194	26.0
151.11197	26.0
155.10559	26.0
165.16405	53.0
184.07246	26.0
189.16454	132.0
207.17087	105.0
221.19699	79.0
221.22639	26.0
235.16885	26.0
261.22012	26.0
279.22653	53.0
301.285	26.0
307.18558	26.0
311.26901	26.0
329.27808	26.0
347.29849	184.0
361.30939	26.0
387.32169	26.0
467.34781	26.0
485.39749	53.0
503.40875	53.0
521.35138	54.0
521.3772	54.0
521.41589	510.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IX2
PEPMASS=521.422454
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 86.112; sirius atomic difference: 6C, 14H; buddy atomic difference: 6C, 14H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IX2
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IX2
SCANS=3265
ADDUCT=[M+H]+
EXACTMASS=520.41515403
FORMULA=N/A
SPLASH=splash10-00di-0252490000-fbde3a6218731bd5cd38
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
99.07845	33.0
123.08084	47.0
140.88011	40.0
166.08455	18.0
167.08405	34.0
199.00302	34.0
223.05954	40.0
225.15982	25.0
249.14497	29.0
251.13531	33.0
254.00795	35.0
258.83145	38.0
259.12048	27.0
260.8129	19.0
273.22412	37.0
278.80396	26.0
279.23187	27.0
305.24847	23.0
329.27798	17.0
331.26663	29.0
347.29861	43.0
348.29059	20.0
391.19263	19.0
414.67401	23.0
419.24753	19.0
431.20776	20.0
439.31668	17.0
457.11206	27.0
458.30936	33.0
465.27585	29.0
476.26334	24.0
479.28323	46.0
483.29782	39.0
486.40518	24.0
501.3577	17.0
503.26364	24.0
503.42834	17.0
518.34027	24.0
519.17389	25.0
519.31085	20.0
519.35254	39.0
519.40991	31.0
520.39954	24.0
521.28522	26.0
521.31555	39.0
521.42151	161.0
522.21667	21.0
522.3551	28.0
522.41394	37.0
523.28345	17.0
525.30432	21.0
526.4173	33.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IX3
PEPMASS=521.422451
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 86.112; sirius atomic difference: 6C, 14H; buddy atomic difference: 6C, 14H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IX3
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IX3
SCANS=3266
ADDUCT=[M+H]+
EXACTMASS=520.41515126
FORMULA=N/A
SPLASH=splash10-00di-2832090000-119e60dae79809a2419d
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
81.07106	218.0
89.06002	197.0
91.05457	189.0
93.07173	202.0
95.08823	501.0
97.10206	288.0
105.07115	170.0
107.0871	393.0
109.1011	324.0
111.11825	127.0
119.08585	238.0
121.10236	311.0
123.08332	98.0
123.11693	430.0
124.08205	76.0
125.09596	103.0
131.08731	104.0
133.10378	352.0
135.11786	310.0
137.09563	202.0
137.13414	102.0
139.11345	587.0
140.1201	135.0
141.09384	118.0
145.1019	140.0
147.07933	101.0
147.11636	353.0
149.09718	294.0
149.13416	83.0
153.09225	201.0
159.11531	149.0
161.09894	161.0
161.1338	153.0
163.11319	121.0
163.14943	199.0
165.09425	100.0
165.1295	175.0
167.11259	108.0
173.09718	80.0
173.13454	120.0
175.11586	150.0
175.15157	139.0
177.11366	105.0
181.09198	98.0
181.12527	101.0
189.12585	115.0
189.16704	334.0
193.08334	94.0
203.18071	79.0
205.12325	86.0
207.14006	127.0
207.17621	243.0
221.15742	76.0
221.19246	160.0
223.17082	158.0
224.13734	81.0
224.20796	79.0
227.18365	79.0
229.19563	110.0
231.21141	114.0
233.22945	119.0
235.20531	84.0
247.2458	87.0
249.18735	95.0
249.2227	115.0
251.0777	92.0
251.20418	261.0
261.19098	81.0
261.22778	78.0
263.20142	244.0
267.16245	76.0
277.2222	160.0
279.23444	419.0
283.1799	114.0
291.23032	93.0
315.15347	96.0
319.26627	83.0
321.2399	94.0
329.28571	219.0
333.2807	129.0
335.18768	114.0
339.2225	94.0
339.2673	81.0
345.27832	129.0
347.29611	562.0
348.3006	167.0
353.27661	92.0
361.31168	87.0
365.30576	142.0
369.27866	92.0
389.34189	146.0
392.28781	82.0
403.26309	86.0
465.37589	194.0
467.38672	95.0
473.31396	141.0
481.33292	93.0
483.39377	131.0
485.39847	142.0
486.39819	81.0
501.39691	339.0
502.39676	93.0
503.40894	235.0
518.34119	276.0
519.26465	268.0
519.33252	1183.0
520.35162	255.0
521.30084	275.0
521.34656	963.0
521.41376	382.0
522.3454	447.0
522.38373	366.0
522.4248	365.0
523.3443	740.0
523.84247	77.0
524.29199	101.0
524.34534	543.0
524.84937	218.0
525.315	281.0
525.36243	544.0
526.34552	718.0
613.34619	92.0
701.39514	156.0
745.44098	76.0
809.56464	131.0
853.59015	95.0
1029.6991	267.0
1030.70166	104.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IX4
PEPMASS=521.422532
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 86.112; sirius atomic difference: 6C, 14H; buddy atomic difference: 6C, 14H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IX4
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IX4
SCANS=3267
ADDUCT=[M+H]+
EXACTMASS=520.415231823393
FORMULA=N/A
SPLASH=splash10-00dj-4935260000-0f9702a5453e564862bd
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=N/A
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
67.05238	18.0
69.06945	61.0
79.05217	18.0
81.06797	26.0
83.08598	26.0
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86.092	9.0
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91.05396	26.0
93.06786	18.0
95.08451	53.0
97.06432	9.0
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104.10527	18.0
107.08362	26.0
109.06449	9.0
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111.0784	9.0
111.11562	26.0
119.08388	9.0
121.10079	18.0
123.07822	18.0
123.11739	26.0
125.09535	9.0
127.10977	9.0
131.08823	18.0
133.08658	35.0
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137.09723	18.0
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139.11072	18.0
143.08202	9.0
145.06737	9.0
145.10139	9.0
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149.13084	18.0
155.08142	9.0
161.13225	26.0
163.11058	9.0
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165.1627	18.0
171.1169	9.0
177.16338	9.0
184.07294	26.0
185.07849	9.0
185.13037	18.0
187.14806	18.0
189.16696	53.0
191.14592	9.0
191.1752	9.0
205.15742	18.0
205.19385	9.0
207.17542	70.0
215.17621	9.0
221.08826	9.0
239.18059	9.0
245.2301	18.0
247.20045	9.0
249.17203	9.0
249.22107	9.0
257.19321	9.0
261.18637	9.0
261.22061	18.0
263.19678	9.0
269.22562	9.0
271.16898	9.0
273.25473	9.0
277.21027	9.0
279.22705	35.0
297.24152	9.0
305.24823	9.0
311.272	18.0
319.3002	18.0
329.28882	53.0
337.25662	9.0
345.2803	18.0
347.29636	167.0
355.25418	18.0
357.31247	9.0
369.27646	9.0
373.26913	9.0
375.28857	18.0
383.29358	9.0
389.30399	9.0
393.0867	9.0
405.33472	9.0
439.3548	9.0
449.38007	9.0
457.40738	18.0
467.388	44.0
475.37366	9.0
485.35751	18.0
485.39795	44.0
503.37122	9.0
503.41241	35.0
521.28088	18.0
521.33246	18.0
521.35504	44.0
521.41956	345.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IX5
PEPMASS=521.422545
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 86.112; sirius atomic difference: 6C, 14H; buddy atomic difference: 6C, 14H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IX5
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IX5
SCANS=3268
ADDUCT=[M+H]+
EXACTMASS=520.4152449100001
FORMULA=N/A
SPLASH=splash10-0udi-0485690000-deb53cbfc8668a818e5d
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
83.0871	36.0
87.0442	34.0
95.0873	49.0
96.09035	30.0
99.04112	33.0
99.1208	30.0
109.10189	68.0
113.09198	40.0
119.08683	20.0
121.10207	29.0
123.11109	32.0
124.12206	37.0
125.09153	24.0
126.76362	18.0
127.09952	38.0
129.05353	29.0
135.07938	27.0
137.12709	22.0
138.13332	18.0
139.07504	70.0
147.11456	41.0
155.1398	46.0
159.06654	30.0
161.12971	26.0
163.14996	30.0
165.15981	44.0
171.09293	41.0
172.10204	34.0
174.13377	21.0
177.16069	30.0
179.14987	28.0
179.17905	31.0
181.19907	20.0
183.13031	23.0
184.03494	31.0
195.13402	35.0
203.17969	38.0
205.15959	20.0
209.15536	32.0
209.18944	52.0
211.16858	37.0
213.11795	30.0
219.00391	26.0
219.13718	33.0
219.17406	29.0
221.1871	30.0
224.13318	25.0
225.15973	45.0
229.19528	33.0
233.13542	22.0
235.16257	25.0
236.17455	61.0
237.14011	72.0
237.18802	39.0
238.14632	69.0
239.12506	33.0
240.14061	27.0
240.16925	19.0
240.27327	20.0
241.19633	37.0
243.20949	29.0
245.15575	24.0
245.22997	53.0
246.22403	20.0
249.21764	29.0
250.21501	41.0
251.18282	17.0
251.19374	26.0
253.15787	31.0
253.20764	41.0
258.15985	29.0
259.2056	39.0
261.21564	32.0
263.23538	69.0
263.26849	27.0
265.20914	31.0
265.2518	24.0
266.20889	41.0
268.84775	30.0
279.16656	38.0
279.23438	63.0
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280.23318	26.0
283.24384	38.0
283.27286	23.0
285.18677	25.0
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293.24246	45.0
295.23233	34.0
299.07208	16.0
305.2475	58.0
307.23126	28.0
308.26794	23.0
313.28687	35.0
321.20847	36.0
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322.24161	35.0
323.20306	27.0
323.92609	20.0
325.21759	23.0
328.30438	38.0
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331.30215	37.0
335.24149	20.0
335.32254	31.0
343.29636	20.0
344.3074	33.0
345.27548	44.0
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350.30981	32.0
355.30417	56.0
357.2807	37.0
358.31311	44.0
359.30151	23.0
361.29129	24.0
363.3306	23.0
369.27539	27.0
369.31979	34.0
372.12503	19.0
373.31705	35.0
375.37244	32.0
379.28296	35.0
380.28961	26.0
382.14868	37.0
384.31442	30.0
387.31839	23.0
389.2977	19.0
390.34476	18.0
391.27832	19.0
391.31805	31.0
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392.35367	19.0
394.3093	20.0
397.32297	26.0
401.34161	24.0
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403.02863	19.0
403.34488	56.0
404.36703	33.0
405.30167	42.0
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406.38806	49.0
407.27609	33.0
419.31357	33.0
419.34872	20.0
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420.31165	18.0
421.33337	32.0
433.19177	31.0
437.34564	30.0
441.36505	37.0
442.41205	29.0
455.33377	35.0
460.35281	38.0
461.15671	30.0
461.7973	17.0
466.35324	32.0
466.4155	29.0
467.38785	155.0
468.3988	57.0
470.409	33.0
471.42029	43.0
481.3075	20.0
483.30939	57.0
483.38217	30.0
483.65491	25.0
484.38712	24.0
485.26215	35.0
485.397	169.0
487.4187	126.0
487.87186	17.0
488.4299	47.0
501.3895	88.0
502.38416	23.0
503.32709	44.0
503.41028	462.0
504.41656	132.0
505.42612	97.0
507.08041	25.0
507.40375	43.0
518.40131	24.0
518.43274	24.0
518.54199	31.0
519.23871	21.0
519.34961	30.0
519.40649	137.0
520.26636	48.0
520.34229	24.0
520.41187	48.0
520.45331	22.0
521.35419	103.0
521.42395	53.0
522.07788	19.0
522.41748	83.0
522.59857	143.0
523.16223	30.0
523.27234	57.0
523.32568	39.0
523.36725	27.0
523.42523	78.0
523.60162	25.0
524.38141	18.0
524.46625	23.0
525.38275	30.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IX6
PEPMASS=521.422591
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 86.1121; buddy atomic difference: 6C, 14H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IX6
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IX6
SCANS=3269
ADDUCT=[M+H]+
EXACTMASS=520.41529141
FORMULA=N/A
SPLASH=splash10-0079-0376970000-39f6a8bbc5c658a052bd
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
105.04964	34.0
153.08603	34.0
189.14012	21.0
189.1606	26.0
190.90935	28.0
193.28935	17.0
195.93364	35.0
208.00223	38.0
221.22809	37.0
231.20969	33.0
235.21292	32.0
249.11919	29.0
249.16524	35.0
250.18214	38.0
258.9537	23.0
263.20065	21.0
271.09164	56.0
274.87692	32.0
277.20389	21.0
279.23492	33.0
289.91901	25.0
307.18854	31.0
311.26605	27.0
313.27222	26.0
317.24496	23.0
320.31317	27.0
329.2836	65.0
335.22443	35.0
347.29147	49.0
348.29858	30.0
350.23578	42.0
377.27545	17.0
391.25412	22.0
405.30716	24.0
405.94116	28.0
449.27859	16.0
451.24783	20.0
451.30444	31.0
452.16592	20.0
453.16592	21.0
456.19394	25.0
463.30872	21.0
467.39722	26.0
469.32608	27.0
483.24374	25.0
483.37811	28.0
485.36536	30.0
486.23688	21.0
486.37842	18.0
487.34027	59.0
487.37842	56.0
487.42731	44.0
504.37534	39.0
506.39725	19.0
511.09436	42.0
519.06879	17.0
519.33392	22.0
520.36401	18.0
521.31348	22.0
521.40656	40.0
521.43304	36.0
522.38135	23.0
522.59515	17.0
523.22961	39.0
523.35327	52.0
524.94464	16.0
525.28021	32.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IX7
PEPMASS=521.422671
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 86.1122; sirius atomic difference: 6C, 14H; buddy atomic difference: 6C, 14H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IX7
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IX7
SCANS=3270
ADDUCT=[M+H]+
EXACTMASS=520.415370737355
FORMULA=N/A
SPLASH=splash10-00di-4934160000-7be9f55f37446e68db90
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=N/A
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
57.06764	13.0
59.04898	13.0
67.05543	13.0
69.06902	40.0
79.05298	13.0
81.06879	40.0
83.08553	13.0
85.06059	13.0
89.05763	26.0
93.07012	13.0
95.08405	26.0
97.06384	26.0
104.10335	13.0
105.06829	26.0
107.08459	40.0
111.07941	13.0
111.11514	26.0
121.09874	26.0
123.1169	13.0
127.11087	13.0
131.08449	13.0
133.10074	26.0
135.11597	26.0
139.11188	40.0
147.11555	26.0
161.13353	26.0
163.14615	13.0
165.12769	13.0
165.16219	26.0
184.0724	26.0
185.06836	13.0
185.12985	13.0
187.1456	13.0
189.16643	53.0
207.17285	53.0
221.15283	13.0
221.18854	13.0
229.18987	13.0
241.19839	13.0
263.20999	13.0
279.22888	40.0
295.23529	13.0
311.26898	13.0
319.29715	40.0
329.28574	26.0
345.28506	26.0
347.29849	105.0
355.267	26.0
373.27411	26.0
391.28757	13.0
451.16299	13.0
467.37839	13.0
485.39755	40.0
503.33276	13.0
503.41833	26.0
521.33856	40.0
521.38373	13.0
521.4256	250.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IX8
PEPMASS=521.422689
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 86.1122; sirius atomic difference: 5C, 14H, 2N, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IX8
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IX8
SCANS=3271
ADDUCT=[M+H]+
EXACTMASS=520.4153886400001
FORMULA=N/A
SPLASH=splash10-00di-0325690000-0aa3aa0e4d118cb535ec
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
105.06651	41.0
119.08591	37.0
124.11951	65.0
136.98712	37.0
139.11041	74.0
141.09045	42.0
143.08409	28.0
147.11639	28.0
164.14999	26.0
173.09747	29.0
175.11047	48.0
175.14928	32.0
179.18051	40.0
189.16359	53.0
195.13293	22.0
197.13763	30.0
200.15495	35.0
207.17744	79.0
209.18829	32.0
216.91685	16.0
223.17319	43.0
226.16382	40.0
245.2236	28.0
277.21646	68.0
279.23239	50.0
280.23575	29.0
281.224	16.0
289.1424	35.0
295.23373	25.0
296.2489	26.0
311.2746	34.0
311.87506	27.0
313.08087	17.0
329.13092	46.0
329.2475	20.0
329.27975	35.0
331.29123	31.0
332.21381	30.0
334.28589	28.0
337.20334	26.0
337.24255	40.0
338.6355	35.0
341.1188	32.0
345.24368	27.0
345.28955	55.0
347.29877	101.0
348.29993	78.0
352.15628	19.0
353.1763	28.0
355.24722	24.0
359.23264	22.0
360.23642	35.0
363.29572	44.0
369.2821	30.0
379.25604	33.0
379.29395	66.0
396.96927	20.0
401.14276	21.0
403.28436	26.0
403.36545	31.0
410.24054	25.0
416.28394	20.0
420.36163	27.0
431.9252	25.0
439.19962	34.0
441.36581	23.0
442.77689	30.0
445.33282	19.0
447.38129	41.0
449.34558	31.0
455.36847	43.0
457.40317	21.0
459.12643	32.0
464.73621	22.0
467.37985	83.0
468.37927	18.0
473.35007	39.0
473.82803	35.0
475.29364	81.0
475.37469	57.0
476.37488	32.0
479.30463	21.0
480.22	23.0
482.17978	20.0
485.36499	48.0
485.38583	56.0
486.36389	23.0
487.33786	41.0
489.35049	28.0
493.28522	21.0
503.39587	24.0
504.37048	23.0
504.40228	18.0
505.43262	28.0
518.33319	24.0
518.3844	91.0
519.37677	53.0
519.40613	125.0
519.45142	30.0
520.26288	38.0
520.36066	25.0
521.29559	21.0
521.42438	452.0
522.03046	19.0
522.31885	26.0
522.41791	217.0
522.60785	59.0
523.26355	30.0
523.29486	21.0
523.35767	63.0
523.4397	22.0
524.33905	41.0
524.38092	49.0
525.34521	26.0
525.39673	26.0
557.34216	29.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IX9
PEPMASS=521.422608
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 86.1121; sirius atomic difference: 5C, 14H, 2N, -1O; buddy atomic difference: 6C, 14H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IX9
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IX9
SCANS=3272
ADDUCT=[M+H]+
EXACTMASS=520.41530784
FORMULA=N/A
SPLASH=splash10-05ra-0256970000-8513c1014b277e6c2131
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
80.94611	18.0
90.48125	38.0
97.09878	27.0
115.03757	28.0
121.10285	39.0
123.11825	20.0
137.09282	22.0
147.11647	32.0
149.13412	27.0
155.13759	54.0
161.13242	31.0
167.1068	49.0
188.15511	28.0
189.16138	33.0
205.15863	23.0
206.08994	19.0
206.20041	37.0
207.17792	123.0
209.11888	39.0
221.12915	19.0
223.10884	35.0
227.05835	52.0
231.17191	30.0
236.5959	19.0
237.46875	23.0
238.33627	19.0
239.10426	23.0
244.1559	22.0
247.20381	28.0
255.05049	20.0
255.17303	55.0
261.14517	34.0
279.2287	38.0
280.23782	41.0
294.80234	19.0
295.24197	27.0
297.24442	48.0
301.21805	45.0
310.21729	38.0
315.15372	37.0
319.25497	37.0
320.26538	30.0
321.27689	29.0
327.23206	20.0
327.26758	29.0
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542.32404	37.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IXA
PEPMASS=521.422899
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 86.1124; sirius atomic difference: 6C, 14H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
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USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IXA
SCANS=3273
ADDUCT=[M+H]+
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MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=N/A
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
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521.42175	264.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IXB
PEPMASS=521.422891
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 86.1124; sirius atomic difference: 6C, 14H; buddy atomic difference: 6C, 14H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IXB
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IXB
SCANS=3274
ADDUCT=[M+H]+
EXACTMASS=520.4155912057751
FORMULA=N/A
SPLASH=splash10-00di-3932170000-3f7ca10879b8cff1ba4e
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=N/A
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
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521.3454	40.0
521.42279	343.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IXC
PEPMASS=521.422869
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 86.1124) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IXC
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IXC
SCANS=3275
ADDUCT=[M+H]+
EXACTMASS=520.41556882
FORMULA=N/A
SPLASH=splash10-00di-0124590000-3b8a46db305b73b41ccd
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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524.58655	17.0
525.42633	19.0
561.146	27.0
608.00519	24.0
1378.69934	27.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IXD
PEPMASS=521.42281
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 86.1123; sirius atomic difference: 6C, 14H; buddy atomic difference: 6C, 14H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IXD
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IXD
SCANS=3276
ADDUCT=[M+H]+
EXACTMASS=520.41550965
FORMULA=N/A
SPLASH=splash10-0zfr-0454690000-3a604fee46379377fee6
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IXE
PEPMASS=521.422917
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 86.1124) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IXE
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IXE
SCANS=3277
ADDUCT=[M+H]+
EXACTMASS=520.41561658
FORMULA=N/A
SPLASH=splash10-00di-0113390000-fd5119bac91463039564
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
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CHROMATOGRAPHY=LC
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524.33838	115.0
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524.66895	34.0
525.01862	35.0
525.2486	24.0
525.30475	48.0
530.47052	43.0
539.29578	20.0
564.35553	39.0
600.375	23.0
673.43597	29.0
707.45947	43.0
767.50525	29.0
771.43127	18.0
775.4776	22.0
777.29132	23.0
784.43835	23.0
958.5968	17.0
1015.20239	35.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IXF
PEPMASS=521.422986
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 86.1125; sirius atomic difference: -3C, 10H, 8N; buddy atomic difference: 6C, 14H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IXF
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IXF
SCANS=3278
ADDUCT=[M+H]+
EXACTMASS=520.41568585
FORMULA=N/A
SPLASH=splash10-0kmi-1688890000-c6ac5802c4f49970cef3
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
79.05414	39.0
81.02868	32.0
93.07124	55.0
95.08308	42.0
97.09711	56.0
101.06143	54.0
107.08241	42.0
109.10283	26.0
111.04513	61.0
117.06908	40.0
119.08658	42.0
125.13083	27.0
126.1362	26.0
129.04924	48.0
137.13339	38.0
141.12671	30.0
147.08502	27.0
147.11346	28.0
159.07922	32.0
161.0976	18.0
163.15161	30.0
165.16624	25.0
168.97716	40.0
171.00713	20.0
175.14722	55.0
177.08778	32.0
181.05214	35.0
185.12672	32.0
191.18112	22.0
193.15526	16.0
197.12259	34.0
205.11708	40.0
205.19075	20.0
207.17523	54.0
215.14481	28.0
217.39786	17.0
219.13721	26.0
223.16748	129.0
224.13307	32.0
229.1635	21.0
235.16904	32.0
238.04491	31.0
238.18057	32.0
240.4041	37.0
241.18443	17.0
246.15804	17.0
247.23918	26.0
248.60733	34.0
255.17131	22.0
259.21744	31.0
261.10938	36.0
262.93817	42.0
263.19479	35.0
265.18024	31.0
269.18561	29.0
269.23651	24.0
275.17331	37.0
277.2164	35.0
279.19376	26.0
279.23215	146.0
281.1218	33.0
287.13974	20.0
287.23065	26.0
287.80103	19.0
289.21771	28.0
293.24081	32.0
303.22928	35.0
306.29309	38.0
307.12836	20.0
310.21024	20.0
314.84924	36.0
319.25653	24.0
329.28076	30.0
329.89069	42.0
339.25223	17.0
343.26004	47.0
345.27451	30.0
347.29794	34.0
349.24765	28.0
354.05603	26.0
355.25949	31.0
358.12329	44.0
359.29108	79.0
363.26245	21.0
367.24741	24.0
367.8204	18.0
369.2818	63.0
371.29037	87.0
375.28244	30.0
375.32407	32.0
375.36127	52.0
376.02649	30.0
377.27191	62.0
379.29343	36.0
385.30872	29.0
389.31891	19.0
389.34579	24.0
390.35312	35.0
391.36472	48.0
392.36142	27.0
393.29596	77.0
403.2782	20.0
403.36041	31.0
405.29807	79.0
406.30823	30.0
407.30368	65.0
408.31909	47.0
417.3382	36.0
418.29782	30.0
419.31641	73.0
420.3613	20.0
435.27618	17.0
441.36298	30.0
447.40723	27.0
450.38116	24.0
455.37982	28.0
459.38013	41.0
459.42944	25.0
462.6857	25.0
465.36182	73.0
466.379	68.0
467.39691	35.0
472.63348	35.0
472.86203	23.0
476.26773	17.0
477.27383	31.0
478.2789	21.0
481.25171	28.0
482.27539	28.0
483.3912	76.0
484.38779	53.0
485.39798	54.0
486.40097	48.0
488.33206	32.0
501.33853	17.0
501.39514	201.0
502.39777	55.0
503.40732	149.0
504.4054	67.0
505.43356	89.0
506.38583	24.0
518.375	42.0
519.24933	26.0
519.27911	27.0
519.37207	52.0
520.32391	18.0
520.40155	22.0
521.40424	137.0
522.18921	26.0
522.31653	28.0
522.40302	16.0
522.44073	47.0
522.58667	58.0
523.35846	26.0
523.38721	38.0
523.43634	39.0
523.5752	20.0
525.42615	69.0
539.30048	23.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IXG
PEPMASS=521.42291
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 86.1124; sirius atomic difference: 4C, 11H, 1B, 1F, 1N, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IXG
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IXG
SCANS=3279
ADDUCT=[M+H]+
EXACTMASS=520.41560988
FORMULA=N/A
SPLASH=splash10-0avs-0356940000-f386b32c5b6b01cad29e
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
81.02818	23.0
93.06677	30.0
109.07902	38.0
111.11798	29.0
119.08719	28.0
131.0858	55.0
165.12247	32.0
189.13933	27.0
189.16614	34.0
207.03236	19.0
207.11208	38.0
207.17749	57.0
208.88234	24.0
212.96342	17.0
225.50192	18.0
255.0723	40.0
262.21625	21.0
265.94928	36.0
267.2041	35.0
269.80518	47.0
281.18997	41.0
299.7919	16.0
301.06281	20.0
319.80267	18.0
320.05914	30.0
329.28149	35.0
337.23172	30.0
345.27454	31.0
347.22946	20.0
347.29694	132.0
349.24005	26.0
353.18832	35.0
369.28552	32.0
370.7908	36.0
378.74576	26.0
389.76874	22.0
399.20416	28.0
403.22818	22.0
403.3255	18.0
403.35263	27.0
405.30533	23.0
411.33493	18.0
433.64413	36.0
436.0686	34.0
439.34741	35.0
441.36551	26.0
448.34219	22.0
454.13666	33.0
455.17154	50.0
456.16992	30.0
457.58234	45.0
458.36829	52.0
467.79465	22.0
469.35645	17.0
475.38055	61.0
475.42471	23.0
480.76279	19.0
485.35287	80.0
487.16525	25.0
500.19061	27.0
518.36224	28.0
519.41882	54.0
521.3548	18.0
521.41644	150.0
522.42743	36.0
523.3512	25.0
523.60925	23.0
541.49786	22.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IXH
PEPMASS=521.423036
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 86.1125) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IXH
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IXH
SCANS=3280
ADDUCT=[M+H]+
EXACTMASS=520.41573555
FORMULA=N/A
SPLASH=splash10-00di-0145390000-cd0972d3b3973d2b276b
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
118.71381	32.0
123.10582	32.0
133.09779	30.0
151.59454	26.0
180.14821	18.0
211.14897	28.0
235.24213	30.0
265.09644	25.0
274.9957	28.0
275.22827	32.0
285.18668	38.0
291.23596	39.0
297.21356	32.0
298.24265	42.0
299.26184	22.0
329.04483	22.0
329.27933	58.0
330.29095	36.0
343.21771	33.0
344.23138	17.0
347.293	67.0
348.28394	28.0
351.19016	20.0
356.05927	31.0
363.08261	52.0
377.27081	23.0
437.16309	20.0
452.84882	19.0
457.37473	27.0
475.16901	32.0
475.37662	29.0
480.25372	25.0
485.40842	35.0
486.39975	23.0
501.40598	27.0
503.41699	30.0
518.70349	25.0
519.93933	18.0
521.33667	34.0
521.41351	201.0
521.62073	18.0
522.05255	22.0
522.41974	79.0
522.62439	30.0
523.30487	28.0
523.41827	32.0
524.599	24.0
539.48157	25.0
574.95264	31.0
615.33319	39.0
772.91223	18.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IXI
PEPMASS=521.423243
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 86.1127) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IXI
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IXI
SCANS=3281
ADDUCT=[M+H]+
EXACTMASS=520.4159431100001
FORMULA=N/A
SPLASH=splash10-0fkj-0124590000-022b78ba464cadeb82de
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
83.04881	34.0
173.00882	26.0
189.1656	67.0
193.09581	35.0
206.62416	18.0
229.04283	22.0
242.19563	34.0
255.88901	20.0
285.22342	31.0
295.09082	29.0
297.24042	33.0
303.15948	26.0
329.29013	27.0
340.15317	23.0
347.2388	25.0
347.29578	92.0
348.30841	19.0
351.2518	34.0
353.28604	44.0
382.19543	31.0
400.31641	44.0
408.75107	22.0
418.32202	27.0
438.86447	32.0
467.07043	34.0
468.34225	35.0
477.29211	24.0
477.65091	28.0
479.30585	17.0
482.76538	24.0
484.35382	37.0
487.42004	39.0
499.34943	33.0
501.25821	56.0
501.36438	24.0
503.39838	32.0
504.36835	25.0
507.52142	26.0
507.76694	19.0
519.24622	33.0
519.36475	25.0
520.01807	35.0
520.35132	39.0
521.29303	35.0
521.34552	34.0
521.42035	94.0
522.58276	37.0
526.29199	28.0
535.19708	29.0
539.29224	25.0
655.15204	32.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IXJ
PEPMASS=521.423273
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 86.1128; sirius atomic difference: 6C, 14H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IXJ
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IXJ
SCANS=3282
ADDUCT=[M+H]+
EXACTMASS=520.41597259
FORMULA=N/A
SPLASH=splash10-00di-0233390000-940a3595ba9385915598
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
83.08471	32.0
117.05119	35.0
121.09889	29.0
125.09502	48.0
125.13358	31.0
143.07159	22.0
149.12904	28.0
155.10863	18.0
164.11606	35.0
169.02794	28.0
171.12582	41.0
189.11942	22.0
189.16301	51.0
191.17398	20.0
204.1804	25.0
207.17107	16.0
221.11728	28.0
223.16731	50.0
235.16974	19.0
245.94897	37.0
246.23807	31.0
269.13513	34.0
269.22961	32.0
278.11066	39.0
279.26962	36.0
280.23093	31.0
284.09341	40.0
289.16293	37.0
295.14713	32.0
296.07465	38.0
307.90546	20.0
311.27655	21.0
322.25659	26.0
325.26068	24.0
329.28943	40.0
331.82413	29.0
335.29269	22.0
337.23465	21.0
343.25565	23.0
345.28232	38.0
347.17563	16.0
347.29559	35.0
348.2915	28.0
350.79758	31.0
351.73166	33.0
353.15973	25.0
365.24271	30.0
373.64362	21.0
374.27548	41.0
391.33041	31.0
406.60962	23.0
413.91165	16.0
421.35086	28.0
429.95718	19.0
437.30472	25.0
451.26587	28.0
466.71616	17.0
467.38199	32.0
468.06235	19.0
469.39224	23.0
474.9935	57.0
475.0722	39.0
477.39346	25.0
483.30923	22.0
485.35339	25.0
486.37234	21.0
490.23392	20.0
495.30771	29.0
497.08456	32.0
497.328	28.0
501.38266	20.0
503.40634	54.0
504.38754	18.0
504.41968	50.0
507.28659	24.0
518.35321	45.0
519.32263	24.0
519.37854	90.0
520.34222	33.0
520.43695	32.0
521.10492	20.0
521.17792	33.0
521.35089	19.0
521.42303	365.0
521.4718	36.0
522.28375	24.0
522.35638	54.0
522.39313	38.0
522.42474	77.0
522.59833	42.0
523.37378	31.0
523.43188	28.0
523.61548	21.0
524.33435	22.0
525.22742	30.0
525.33167	24.0
568.97968	17.0
574.87006	17.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IXK
PEPMASS=521.423264
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 86.1128; sirius atomic difference: 6C, 14H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IXK
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IXK
SCANS=3283
ADDUCT=[M+H]+
EXACTMASS=520.4159638
FORMULA=N/A
SPLASH=splash10-0uxr-0347690000-0c6be678b151f782bd5e
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
83.08305	38.0
85.06253	37.0
91.64822	20.0
97.09637	48.0
99.04431	69.0
107.0856	19.0
111.11554	34.0
115.03897	27.0
125.09675	59.0
129.05438	32.0
135.07751	32.0
135.11797	34.0
137.12077	52.0
141.08936	40.0
141.12558	38.0
147.11169	26.0
153.08713	37.0
154.1366	31.0
155.08359	28.0
155.10995	27.0
157.30368	20.0
167.01471	27.0
167.10739	26.0
167.14383	28.0
169.10135	18.0
171.11497	31.0
172.10634	32.0
173.1006	24.0
176.15112	30.0
189.00999	47.0
189.15982	22.0
189.17831	32.0
191.11354	20.0
203.14435	34.0
205.16081	59.0
207.17302	19.0
215.17514	52.0
222.06837	28.0
225.18477	36.0
227.17976	51.0
231.21274	32.0
235.17172	25.0
235.20752	34.0
237.14442	65.0
237.18646	36.0
237.91798	18.0
238.14844	58.0
239.15877	37.0
241.19781	40.0
241.24243	25.0
244.20827	31.0
245.18901	21.0
246.59428	29.0
249.22351	32.0
251.19955	25.0
259.17017	36.0
259.20932	38.0
262.1868	40.0
264.20969	28.0
265.17822	35.0
271.24344	59.0
272.99271	30.0
277.21185	44.0
279.22992	89.0
283.23639	23.0
287.28214	39.0
289.22263	23.0
291.23117	25.0
293.25064	21.0
301.25079	32.0
303.23834	40.0
304.23956	37.0
307.19775	27.0
307.27112	25.0
310.30853	26.0
311.27115	21.0
314.29678	31.0
315.23099	30.0
316.26794	26.0
316.75705	28.0
321.29315	91.0
324.09457	33.0
325.19565	38.0
327.23007	44.0
327.26535	18.0
329.28952	42.0
333.31454	52.0
335.22763	38.0
335.28958	30.0
339.59442	26.0
341.29114	21.0
343.27618	32.0
345.20105	35.0
345.27493	21.0
347.29306	31.0
349.25018	39.0
352.31268	30.0
355.27136	20.0
357.29047	53.0
361.31085	22.0
361.32837	28.0
362.29742	37.0
370.27786	28.0
373.30533	50.0
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520.00269	26.0
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520.4024	85.0
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521.41254	83.0
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522.87128	26.0
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523.42041	55.0
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523.64117	45.0
524.40192	23.0
525.37842	34.0
525.43628	23.0
525.70917	17.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IXL
PEPMASS=521.423678
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 86.1132; sirius atomic difference: 6C, 14H; buddy atomic difference: 6C, 14H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IXL
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IXL
SCANS=3284
ADDUCT=[M+H]+
EXACTMASS=520.41637823
FORMULA=N/A
SPLASH=splash10-05bs-3944120000-0dae7792f3298216ef7c
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
81.06825	118.0
97.10017	76.0
107.08394	106.0
137.0948	100.0
147.11888	119.0
189.16527	198.0
207.17339	166.0
279.23465	88.0
329.28564	119.0
347.2941	131.0
465.11258	86.0
521.42017	168.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IXM
PEPMASS=521.423624
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 86.1131) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IXM
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IXM
SCANS=3285
ADDUCT=[M+H]+
EXACTMASS=520.4163241900001
FORMULA=N/A
SPLASH=splash10-00di-0435790000-2dff2444a0281ba333ac
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
121.1032	23.0
139.66025	34.0
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147.11238	42.0
155.10359	17.0
171.11668	30.0
173.1315	44.0
185.89099	30.0
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207.17256	58.0
219.17651	24.0
223.0598	28.0
241.19928	23.0
243.20085	32.0
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291.2244	33.0
310.90146	26.0
321.2034	22.0
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330.29608	22.0
337.2294	31.0
343.91971	22.0
345.25046	36.0
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350.92252	22.0
356.27515	19.0
365.17337	31.0
384.1203	21.0
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400.3335	30.0
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405.37509	26.0
421.19348	24.0
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438.93686	26.0
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475.3591	25.0
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487.32504	35.0
499.24207	30.0
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519.26727	20.0
519.36237	27.0
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520.39001	28.0
521.3288	51.0
521.42468	113.0
522.44067	76.0
522.50848	30.0
523.12018	22.0
523.41449	27.0
523.59833	22.0
525.43378	17.0
540.34491	16.0
869.49469	19.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IXN
PEPMASS=521.423666
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 86.1132; sirius atomic difference: 10H, 2B, 4N) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IXN
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IXN
SCANS=3286
ADDUCT=[M+H]+
EXACTMASS=520.41636609
FORMULA=N/A
SPLASH=splash10-00y1-0434690000-878d93ab21173ec6957b
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
87.08184	38.0
95.0472	43.0
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101.09537	34.0
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113.09645	49.0
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180.1467	36.0
185.01598	30.0
187.14856	33.0
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563.2287	30.0
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756.8772	50.0
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767.50275	21.0
867.61176	21.0
1014.68457	36.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IXO
PEPMASS=521.423948
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 86.1134) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IXO
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IXO
SCANS=3287
ADDUCT=[M+H]+
EXACTMASS=520.41664751
FORMULA=N/A
SPLASH=splash10-00di-1424590000-00af59a4169edda610b0
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
80.94537	17.0
83.08107	43.0
87.04133	33.0
115.07987	35.0
123.11676	36.0
137.13017	31.0
139.07216	32.0
147.11406	26.0
165.12962	42.0
166.106	31.0
166.16586	20.0
176.33897	24.0
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195.03894	22.0
199.02495	26.0
207.17897	101.0
235.16449	23.0
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254.84099	28.0
275.11945	25.0
297.23767	35.0
318.23859	36.0
321.10352	25.0
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337.22882	34.0
347.29172	77.0
348.28702	24.0
363.1485	18.0
373.2601	28.0
376.19647	21.0
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395.19754	44.0
409.23688	33.0
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519.3382	46.0
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522.33661	32.0
522.42493	116.0
523.27344	19.0
523.32385	20.0
523.59381	26.0
525.31616	24.0
525.53265	42.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IXP
PEPMASS=521.424091
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 86.1136; sirius atomic difference: 6C, 14H; buddy atomic difference: 6C, 14H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IXP
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IXP
SCANS=3288
ADDUCT=[M+H]+
EXACTMASS=520.4167908100001
FORMULA=N/A
SPLASH=splash10-1000-0556590000-3886b89e201a5f5e3223
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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83.08613	67.0
85.02882	44.0
87.04118	28.0
97.10207	67.0
99.04259	110.0
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107.04762	30.0
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111.11113	29.0
113.10419	31.0
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115.03963	55.0
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117.05202	32.0
119.08555	28.0
121.10068	82.0
123.07942	35.0
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125.05658	39.0
125.09517	79.0
125.1356	58.0
127.14783	45.0
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137.09956	41.0
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365.33722	28.0
367.25815	20.0
369.22299	30.0
369.27209	38.0
370.28403	34.0
371.24924	19.0
373.28525	26.0
373.31894	24.0
374.27405	49.0
374.34683	30.0
375.33124	59.0
375.57907	45.0
376.32642	17.0
377.30096	33.0
379.17715	22.0
379.28668	70.0
383.28299	33.0
383.94229	20.0
384.30911	34.0
385.30591	25.0
387.28439	38.0
387.32693	63.0
388.67599	29.0
389.29691	44.0
389.34332	119.0
390.34448	21.0
391.35132	75.0
391.38583	25.0
392.36853	22.0
393.2619	25.0
393.30481	57.0
394.30554	43.0
395.29404	35.0
401.30353	22.0
401.34335	32.0
402.34146	19.0
403.21707	16.0
405.38074	177.0
406.26932	26.0
407.38205	20.0
419.3172	49.0
419.38098	58.0
420.39618	20.0
421.27026	31.0
421.32373	17.0
421.37997	24.0
421.41614	22.0
423.27216	33.0
423.36313	31.0
431.32251	21.0
441.3569	28.0
441.40454	28.0
443.38599	46.0
446.41513	24.0
450.38358	18.0
451.40353	39.0
451.43732	34.0
457.40988	32.0
459.41898	54.0
461.4072	26.0
463.29456	19.0
463.89929	23.0
465.27313	26.0
465.35269	16.0
466.38342	28.0
467.38962	220.0
468.3988	158.0
469.39642	142.0
470.41199	37.0
479.22989	24.0
480.27319	22.0
483.17426	22.0
483.31189	27.0
483.35477	23.0
483.39371	58.0
484.36508	20.0
485.3949	92.0
486.40964	60.0
487.36914	34.0
487.41064	128.0
488.42331	59.0
489.42426	37.0
501.39545	124.0
502.39484	133.0
503.33145	39.0
503.40753	1053.0
503.52814	26.0
504.42273	168.0
505.13821	22.0
505.31238	17.0
505.42621	518.0
506.4306	135.0
506.91797	24.0
507.60477	17.0
515.36389	29.0
518.38922	118.0
519.30652	26.0
519.40417	339.0
519.49713	23.0
520.41028	78.0
521.34686	98.0
521.41821	206.0
522.36914	22.0
522.4267	77.0
522.58118	61.0
523.31897	62.0
523.42871	271.0
523.59454	43.0
524.26093	24.0
524.44843	54.0
524.6098	45.0
525.32092	19.0
525.40448	40.0
526.4007	32.0
564.40063	24.0
873.92212	22.0
1002.95935	31.0
1223.72827	26.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IXQ
PEPMASS=521.424284
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 86.1138; sirius atomic difference: 6C, 14H; buddy atomic difference: 6C, 14H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IXQ
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IXQ
SCANS=3289
ADDUCT=[M+H]+
EXACTMASS=520.41698412627
FORMULA=N/A
SPLASH=splash10-00ds-2717290000-757e85d84781fe0b115b
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=N/A
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
69.06998	26.0
79.05656	26.0
119.08488	26.0
121.09869	26.0
139.11189	26.0
175.11407	26.0
189.16473	53.0
207.17522	26.0
319.29553	26.0
329.28415	26.0
345.27823	53.0
347.28903	53.0
467.39236	26.0
485.39008	26.0
503.4108	26.0
521.32776	26.0
521.42126	132.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IXR
PEPMASS=521.424528
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 86.114; sirius atomic difference: 5C, 14H, 2N, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IXR
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IXR
SCANS=3290
ADDUCT=[M+H]+
EXACTMASS=520.41722808
FORMULA=N/A
SPLASH=splash10-00di-0233390000-2373a63937e6d196bff2
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
84.08826	32.0
107.08311	17.0
115.07525	34.0
119.08211	30.0
144.92801	21.0
150.9325	25.0
152.1133	19.0
159.11345	23.0
165.02112	40.0
167.10295	32.0
187.15735	20.0
189.10881	17.0
189.15102	33.0
198.08223	34.0
207.16974	80.0
224.17065	23.0
224.20457	36.0
232.65025	44.0
233.22249	34.0
263.20612	62.0
277.22104	34.0
279.21484	36.0
280.23303	33.0
291.23782	33.0
293.25693	22.0
297.25616	51.0
306.81265	32.0
311.27866	31.0
319.18887	31.0
322.12323	27.0
324.11234	32.0
329.28268	38.0
339.25122	20.0
341.26572	35.0
345.28751	38.0
347.29724	113.0
348.18488	27.0
353.15662	28.0
358.2811	19.0
377.26535	29.0
381.98477	28.0
385.2988	27.0
405.29965	18.0
419.36499	33.0
422.1734	25.0
424.98813	19.0
431.25479	30.0
440.34995	22.0
453.71967	32.0
463.35196	34.0
466.36844	22.0
467.34747	19.0
475.37738	52.0
476.27689	30.0
476.36658	24.0
483.34702	28.0
485.39304	52.0
486.18933	29.0
499.32919	26.0
500.39456	31.0
500.79184	36.0
503.40637	18.0
504.39828	72.0
518.3623	76.0
519.40314	77.0
520.36517	27.0
521.36542	75.0
521.42389	358.0
522.43481	237.0
522.66162	30.0
523.3725	67.0
523.43854	83.0
524.33685	32.0
524.38977	37.0
539.44324	18.0
541.34235	24.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IXS
PEPMASS=521.425028
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 86.1145; buddy atomic difference: 6C, 14H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IXS
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IXS
SCANS=3291
ADDUCT=[M+H]+
EXACTMASS=520.417728026678
FORMULA=N/A
SPLASH=splash10-00di-7817190000-4ad1d3a3751a274de307
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=N/A
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
81.06975	53.0
83.04913	26.0
89.05986	79.0
97.10087	26.0
135.11812	26.0
137.09555	26.0
139.11067	26.0
147.11423	26.0
161.13196	53.0
184.07045	26.0
189.16438	26.0
277.2132	26.0
327.26962	26.0
329.28372	53.0
347.29355	79.0
355.26456	26.0
457.39383	26.0
521.3399	53.0
521.427	158.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IXT
PEPMASS=521.425264
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 86.1148; sirius atomic difference: 6C, 14H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IXT
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IXT
SCANS=3292
ADDUCT=[M+H]+
EXACTMASS=520.4179638
FORMULA=N/A
SPLASH=splash10-0fl0-0224390000-1a1fb9c26a510a688c2b
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
131.08446	61.0
164.14796	30.0
182.90839	26.0
193.92441	17.0
213.15559	49.0
235.09373	22.0
243.21103	24.0
249.10637	21.0
287.17691	24.0
301.00522	25.0
329.28528	18.0
331.21976	37.0
337.1683	23.0
347.28879	22.0
348.27887	29.0
349.27402	21.0
365.17065	35.0
373.27408	30.0
387.29736	32.0
389.26556	18.0
451.26587	34.0
458.35635	23.0
471.34488	16.0
473.23434	18.0
483.39774	30.0
485.31049	22.0
487.26007	27.0
500.37762	18.0
501.38364	35.0
503.33148	59.0
503.43524	16.0
520.27649	26.0
520.33618	28.0
520.43201	28.0
521.16278	21.0
521.3045	26.0
521.36719	22.0
521.41827	83.0
522.37592	22.0
522.53223	28.0
522.60114	45.0
523.65295	46.0
539.76892	21.0
679.39642	20.0
1485.07178	16.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IXU
PEPMASS=521.426017
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 86.1155) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IXU
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IXU
SCANS=3293
ADDUCT=[M+H]+
EXACTMASS=520.41871738
FORMULA=N/A
SPLASH=splash10-00di-1357690000-2b798b714f8c9b5f41be
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
81.07012	31.0
89.05863	26.0
123.11832	50.0
131.08304	26.0
139.114	34.0
172.96429	34.0
187.05617	25.0
216.11578	32.0
221.11424	37.0
227.93523	29.0
229.83221	34.0
239.18239	39.0
251.12746	30.0
253.13753	34.0
291.04169	32.0
321.87906	25.0
328.77789	31.0
329.28662	45.0
337.11295	33.0
338.20465	32.0
340.2988	22.0
342.81204	26.0
347.29367	54.0
352.78613	16.0
363.33224	26.0
376.80722	33.0
411.10611	31.0
416.97406	18.0
432.22836	35.0
436.89728	22.0
437.13281	20.0
442.25778	19.0
453.96494	33.0
465.19897	33.0
469.22546	31.0
471.31836	18.0
474.17062	25.0
493.24362	27.0
500.37225	21.0
505.28592	40.0
519.41925	34.0
521.17914	16.0
521.30603	43.0
521.42517	113.0
522.59027	22.0
523.22369	16.0
523.3197	31.0
523.99304	48.0
524.17957	33.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IXV
PEPMASS=521.435611
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 86.1251; sirius atomic difference: 5C, 14H, 2N, -1O; buddy atomic difference: 10C, 14H, -3O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IXV
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IXV
SCANS=3294
ADDUCT=[M+H]+
EXACTMASS=520.428310896775
FORMULA=N/A
SPLASH=splash10-00di-3944150000-fddd84d2706ed7cc99d3
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=N/A
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
41.03939	26.0
45.03207	26.0
55.05361	26.0
57.06931	26.0
59.04742	26.0
60.0535	13.0
67.05147	26.0
69.07088	132.0
71.08334	13.0
73.0643	13.0
77.03848	13.0
79.05122	26.0
81.06955	79.0
83.04897	26.0
83.08372	79.0
85.06527	40.0
89.05711	26.0
91.05567	26.0
93.06687	40.0
95.08351	92.0
97.10088	66.0
99.07757	26.0
101.09547	26.0
103.07491	13.0
104.10425	13.0
105.06919	26.0
105.10974	40.0
107.08405	40.0
109.06345	26.0
109.10181	158.0
111.07885	26.0
111.11459	66.0
117.06605	13.0
119.08591	40.0
121.10129	105.0
123.08029	26.0
123.11947	66.0
125.09429	13.0
125.13537	13.0
127.07368	13.0
127.10712	13.0
131.08391	26.0
133.10181	105.0
135.07928	13.0
135.11705	66.0
137.0945	66.0
137.10277	13.0
137.13089	13.0
139.10963	53.0
141.08746	13.0
143.08939	40.0
145.10542	26.0
147.1167	66.0
149.12976	40.0
151.10786	53.0
151.14781	13.0
153.09027	13.0
153.13048	13.0
155.10495	13.0
157.10269	13.0
159.11858	13.0
161.09709	13.0
161.13295	53.0
163.14737	13.0
165.12892	26.0
165.15979	26.0
167.1115	26.0
169.09669	13.0
169.12057	13.0
173.1283	13.0
175.15256	26.0
177.13031	13.0
177.16226	26.0
184.07182	26.0
185.08122	26.0
185.1312	40.0
187.14696	40.0
189.1678	132.0
191.18192	26.0
195.13361	13.0
199.14168	13.0
203.14821	13.0
205.19072	26.0
207.17227	211.0
209.13272	13.0
209.15723	13.0
217.16463	13.0
219.20932	26.0
221.15225	26.0
221.18587	26.0
225.18677	13.0
231.2038	13.0
233.18828	26.0
233.22926	26.0
235.17041	53.0
239.17949	13.0
241.20003	26.0
247.16605	13.0
247.17715	13.0
247.20381	13.0
249.18431	40.0
257.19211	13.0
261.18527	13.0
261.21951	40.0
269.22916	13.0
277.22333	26.0
279.23306	145.0
289.17676	13.0
291.23654	13.0
295.22507	26.0
297.24045	26.0
301.28445	26.0
305.24716	13.0
311.27594	40.0
319.3042	66.0
327.26602	26.0
329.28268	105.0
343.26126	26.0
345.28195	67.0
345.29245	13.0
347.29538	372.0
355.25851	14.0
357.2821	26.0
365.29889	13.0
369.28094	13.0
371.29501	13.0
373.27362	26.0
373.30365	13.0
383.29263	26.0
387.32681	13.0
389.29749	13.0
391.28433	40.0
397.2977	13.0
403.34561	13.0
419.35336	13.0
421.3284	13.0
439.38654	13.0
439.80411	13.0
449.37024	13.0
457.40353	26.0
467.39023	66.0
485.4003	66.0
503.32611	13.0
503.40533	66.0
519.77844	13.0
521.33826	54.0
521.36084	81.0
521.42535	975.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IXW
PEPMASS=521.437483
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 86.127; sirius atomic difference: 5C, 14H, 2N, -1O; buddy atomic difference: 10C, 14H, -3O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IXW
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IXW
SCANS=3295
ADDUCT=[M+H]+
EXACTMASS=520.430182881125
FORMULA=N/A
SPLASH=splash10-00di-2934180000-bbfaaf77ad90cbca260e
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=N/A
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
55.05278	13.0
69.06872	13.0
73.06568	13.0
81.07097	13.0
83.08514	13.0
89.05989	13.0
89.06656	13.0
95.0836	13.0
103.07497	26.0
104.10431	13.0
105.0649	13.0
109.0989	13.0
111.1161	13.0
119.08437	13.0
121.09817	13.0
123.08028	13.0
125.05635	13.0
131.10651	13.0
133.08545	13.0
133.09848	26.0
135.07756	13.0
137.09276	40.0
139.11121	13.0
149.13307	13.0
151.15112	13.0
161.12738	13.0
165.16139	13.0
184.0696	26.0
185.12895	13.0
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207.17387	53.0
221.15385	13.0
235.16548	13.0
245.22394	13.0
261.17999	13.0
279.22986	26.0
283.04764	13.0
311.26495	13.0
319.2981	13.0
329.27899	40.0
345.27808	13.0
347.29413	119.0
467.36688	13.0
467.3913	40.0
485.40442	26.0
503.41263	13.0
521.29401	13.0
521.31335	13.0
521.33911	26.0
521.42297	264.0
521.51654	13.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IXX
PEPMASS=521.882387
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 86.5719; buddy atomic difference: -16C, -23H, 1N, 9S) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IXX
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IXX
SCANS=3296
ADDUCT=[M+H]+
EXACTMASS=520.8750867
FORMULA=N/A
SPLASH=splash10-00di-2554292420-c563b383139840f132f5
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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2000.97278	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IXY
PEPMASS=522.237427
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 86.9269) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IXY
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IXY
SCANS=3297
ADDUCT=[M+H]+
EXACTMASS=521.230126757813
FORMULA=N/A
SPLASH=splash10-0079-1931050000-ec76469611ec49601cbd
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap Velos
IONIZATION=ESI
CHROMATOGRAPHY=LC
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521.31775	653.2
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521.51904	184.2
522.21155	195.4
522.4245	2774.7
522.52325	689.7
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IXZ
PEPMASS=522.417596
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 87.1071; sirius atomic difference: 5C, 13H, 1N) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IXZ
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IXZ
SCANS=3298
ADDUCT=[M+H]+
EXACTMASS=521.410295999917
FORMULA=N/A
SPLASH=splash10-01w3-2933200000-196cfa18a37f5c7b5931
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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135.08078	11023.3
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137.13269	11838.5
143.07062	56545.8
143.08401	5497.7
143.08588	7758.0
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147.08093	10045.8
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149.09648	13407.2
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153.09161	4624.4
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159.10547	2899.5
159.11719	20579.2
161.09653	6951.2
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163.14874	25268.9
165.09143	18034.1
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169.10168	7609.9
171.11699	15699.8
173.09641	6018.6
173.11946	2837.1
173.13304	13560.6
175.09689	20628.0
175.11157	6875.8
175.1487	16212.4
177.12808	5841.6
177.16396	7993.4
179.10712	4053.8
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181.10117	4552.7
181.12315	3564.2
183.1171	8332.3
185.09669	5265.6
185.13303	12800.2
187.11238	5264.6
187.14778	14743.9
189.12805	7098.7
189.16412	11664.3
191.1434	5114.1
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195.11751	6386.3
195.13698	4587.7
197.1329	10199.3
199.11154	5155.0
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201.12778	7235.9
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203.18025	5795.9
205.15945	18185.0
205.19553	4377.7
211.1489	8130.3
213.16438	7722.8
215.1441	5087.2
215.17929	13040.7
217.15918	6523.9
217.19576	4383.4
221.15355	5288.4
223.14905	5700.3
223.16928	7858.9
225.16449	7576.8
227.14354	6685.5
227.17953	11389.0
229.15997	4050.1
229.19557	5889.3
231.13919	3714.4
231.17375	9149.8
233.19115	7412.4
234.04823	3106.3
237.164	6960.5
237.18535	11800.8
239.14217	4161.9
239.17924	6766.3
241.15865	6348.4
241.19551	13683.9
243.17564	4760.7
245.15175	4749.9
245.19049	7712.6
247.16838	3999.9
249.18596	6555.8
251.17885	3796.8
251.20114	6633.1
253.19502	5538.0
255.17468	8064.9
255.21254	15721.5
257.19034	9533.8
259.20517	5851.0
263.20132	9378.4
265.21692	14109.3
269.19049	3452.1
271.20755	5162.1
277.21524	9758.8
289.21643	4595.7
291.23215	7613.1
311.27054	4938.2
313.25586	5932.7
313.28818	21540.8
315.23398	3935.9
315.26831	4096.7
317.24905	3801.9
319.26099	6563.5
321.25964	4240.0
323.23752	6702.7
323.27267	4480.9
325.25375	5759.6
327.23218	5446.3
329.24872	7579.9
329.28363	6206.2
331.30124	6425.8
335.2345	4122.5
339.23206	4900.0
339.26733	27087.0
341.2475	19892.4
342.24445	4353.9
343.22522	8749.4
343.26233	7551.5
347.29434	8328.4
353.28516	5163.2
355.26297	14486.4
357.2793	24553.3
359.29633	4781.8
361.31067	11748.6
371.29544	32367.7
373.27359	8857.4
375.28702	3736.7
375.32678	18663.0
389.30835	14975.8
391.28403	23766.8
391.33395	6225.4
401.31967	5560.7
405.29944	10466.6
409.34799	4927.6
419.32956	9927.8
437.3425	35205.1
451.35361	5149.8
455.35223	21890.7
459.34775	5239.2
469.3667	19968.3
473.36252	11359.7
481.32703	8823.0
482.33578	13359.9
487.37997	76340.3
504.31378	13221.7
505.38809	23362.1
522.32025	11406.8
522.39172	35766.3
522.59485	16673.4
529.87054	3298.4
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IY0
PEPMASS=522.417721
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 87.1072; sirius atomic difference: 5C, 13H, 1N; buddy atomic difference: 5C, 13H, 1N) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IY0
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IY0
SCANS=3299
ADDUCT=[M+H]+
EXACTMASS=521.410420760965
FORMULA=N/A
SPLASH=splash10-0080-3922210000-b7e9106ff04487f15b6d
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
79.05499	7048.9
81.07061	27742.1
83.04975	3221.1
83.08624	7035.0
85.06548	4100.0
85.10194	2531.9
85.82881	2718.9
91.05482	3965.8
93.07047	10513.9
95.0862	21303.9
97.06517	6837.0
97.10181	6422.7
99.0446	5375.1
99.08096	10789.6
100.5526	2641.8
101.06029	9647.4
105.07033	11928.2
106.55246	2752.0
107.08606	10696.5
109.10147	10345.2
111.04443	6344.5
111.08119	8603.9
115.07616	2915.7
117.07018	2777.6
119.08601	6867.6
121.10178	12047.5
123.08095	3741.4
123.11725	11053.5
125.05956	3736.2
127.07575	3396.7
129.05501	5534.2
131.0858	6168.0
133.10167	11654.6
135.08058	7111.0
135.11687	12218.1
137.13275	6544.6
143.07034	11675.2
145.1012	10078.0
147.11725	6881.0
149.09685	5688.4
149.13292	8882.6
151.14853	3048.0
153.12894	2913.5
157.10123	4356.1
159.11681	5862.6
161.09624	4141.6
161.13277	11344.1
163.11221	5889.4
163.14832	6908.1
165.09293	4218.1
171.11702	6412.8
173.13243	5467.6
175.09703	3177.7
175.14787	7894.9
177.16472	3156.3
183.11711	3482.1
187.1132	3548.1
187.14835	3625.5
201.16547	5537.9
203.17921	4299.3
213.16469	3681.9
215.17958	7607.2
217.15819	6014.4
227.18001	2856.4
229.19418	4121.5
231.17461	6206.8
243.17378	5442.9
251.20016	4962.1
255.21126	3119.8
257.19128	2991.6
263.19986	5475.0
265.21835	3557.0
269.22803	2978.4
277.21869	4882.6
289.22028	3083.3
291.23282	4236.0
313.28934	3522.2
321.96082	3096.5
325.25128	3818.3
329.28162	4494.4
339.2691	6387.5
341.24777	3777.2
347.29596	3823.9
353.24838	3649.8
357.27802	9370.9
361.31161	4040.9
371.29385	8823.9
375.32486	7877.6
389.30624	4451.8
419.33017	5153.2
437.34106	16370.1
455.35059	9617.4
469.36591	9958.1
487.37823	30712.4
505.38861	8674.1
522.39185	18020.5
522.59686	7914.7
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IY1
PEPMASS=522.425598
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 87.1151; sirius atomic difference: -1C, 13H, 5N, 1O; buddy atomic difference: 4C, 13H, 3N, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IY1
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IY1
SCANS=3300
ADDUCT=[M+H]+
EXACTMASS=521.418298144531
FORMULA=N/A
SPLASH=splash10-0uk9-3921120000-25c2cc9d835d1675b189
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Orbitrap Fusion
IONIZATION=ESI
CHROMATOGRAPHY=LC
66.55519	2158.5
67.05486	37824.2
68.05816	4856.9
69.07054	27580.6
70.07382	2587.6
79.05496	23056.8
80.05807	3254.4
81.07064	95894.3
82.07398	18183.9
83.04985	34529.6
83.0863	53842.6
84.05333	4009.8
84.08966	10820.0
85.06556	12076.7
85.10199	11379.0
86.09707	2822.1
87.04486	18599.3
89.06041	4940.4
91.05504	23388.7
92.05824	5050.0
93.07072	52447.3
94.07388	10643.1
95.04998	6484.7
95.0864	99414.1
96.08972	19911.2
97.06575	13216.7
97.10209	51748.6
98.06906	2972.7
98.10538	12804.1
99.04474	4829.2
99.0812	11983.0
100.07641	3457.2
101.05692	4493.1
101.06058	84166.2
102.06394	15356.1
102.09209	6776.9
105.07078	31707.2
106.07393	6690.6
107.04991	3216.4
107.08646	40346.7
108.08972	10656.2
109.06575	12466.1
109.10216	59552.0
109.93881	2220.7
110.06924	3209.6
110.10542	15147.1
111.04503	82979.8
111.08141	12426.9
111.11783	24315.9
112.04841	18733.4
112.08476	3237.3
112.12105	5815.6
113.06064	4255.8
113.09718	6602.0
115.03981	4109.0
115.07638	3430.3
117.07061	9708.5
117.76118	2527.8
118.07407	2822.0
119.08643	39020.6
120.08981	13693.9
121.06559	6870.3
121.09753	2722.8
121.10212	48990.1
122.1054	16849.3
123.08121	11871.7
123.11301	2991.0
123.11778	39828.3
124.08437	3369.8
124.12125	14763.0
125.06046	5754.6
125.09694	10904.9
125.13341	7457.4
127.07616	5781.2
127.11266	2986.7
128.59048	2393.7
129.05569	30536.7
129.07071	3849.7
129.09225	3427.1
130.05888	7960.0
131.08644	23851.3
132.08987	7728.6
133.06592	3233.6
133.10233	41172.3
134.10562	14726.6
135.0815	16898.0
135.11786	29100.1
136.12105	10517.9
137.06071	12348.6
137.09726	10835.3
137.13361	18289.4
138.10069	4297.2
138.1369	5255.0
139.07663	4163.4
139.11278	11130.2
140.11601	4959.8
140.15253	2156.4
141.09171	2744.0
141.12865	5558.2
143.07138	4477.3
143.08636	6730.2
143.10765	3429.7
145.10229	21743.0
146.10545	5696.5
147.06607	6834.1
147.0815	10030.5
147.11795	31931.3
148.1212	13597.2
149.09724	14937.5
149.13367	24772.4
150.10043	3050.7
150.13698	5389.4
151.11311	14124.9
151.1492	10484.6
152.15274	4197.9
152.72694	2269.6
153.09193	4329.7
153.12849	2762.6
155.08679	3289.5
157.10217	7910.7
159.08133	4539.9
159.11795	17326.9
160.12131	6776.4
161.09731	5446.6
161.1335	25080.2
162.10008	4160.9
162.1371	9214.9
163.11288	7242.4
163.14909	18413.2
164.11571	2957.2
164.15276	11436.4
165.09229	2856.9
165.12862	9485.2
165.16501	6682.6
166.13216	2665.4
166.16835	3498.9
167.1078	5113.2
169.10249	6250.8
170.1057	3290.3
171.11792	10982.8
172.12157	3604.2
173.09726	4617.2
173.13387	12242.0
174.13699	7062.7
175.11281	4274.1
175.14926	21904.5
176.15286	11364.7
177.1284	4887.2
177.16499	12742.3
177.20326	2300.2
178.13284	2427.7
178.1683	5058.2
178.93829	2238.3
179.14415	5376.6
179.18033	3773.9
180.14812	2334.3
181.10248	4016.7
181.1235	4837.5
181.15933	3556.6
183.11812	6005.7
184.02969	2483.0
184.07455	10976.0
184.17078	2797.9
185.13348	6835.6
186.13719	5672.3
187.1133	3207.3
187.14926	11808.3
188.11665	2359.7
188.15291	6418.9
189.12839	4288.4
189.16525	23160.0
190.16875	14248.2
191.18076	3825.3
193.12367	3328.5
193.16016	5233.5
194.16409	2633.3
195.11812	3197.7
195.13943	4344.4
196.14284	3132.6
197.1338	3514.2
199.14987	5669.5
201.12837	2823.7
201.16492	6228.8
202.16924	4122.0
203.14459	7933.7
203.18073	7251.9
204.14766	4770.0
204.18448	3240.4
205.15977	12460.5
205.19604	3537.4
206.16339	7734.7
207.1759	12128.4
208.17908	9607.6
209.13373	3567.4
209.15475	3533.5
210.15746	3090.3
211.14977	5500.4
213.16512	4222.4
214.1682	2875.1
215.14474	3072.3
215.18082	7032.6
217.16006	7108.3
217.19646	5525.0
218.1644	3977.8
218.19997	6824.0
221.14427	2440.8
221.15538	10311.4
221.19141	2923.3
222.1584	5086.8
223.17076	26071.3
224.17419	13474.7
225.1653	5191.6
225.18704	3107.1
227.18057	5545.1
228.18394	3385.9
229.15999	5959.5
229.19652	5407.2
230.16408	3622.6
231.17633	5299.5
231.21199	3478.9
232.17918	4005.2
232.21519	3127.8
232.34802	2616.8
233.19194	2428.0
234.15903	3003.6
235.17062	5836.7
236.17432	3382.6
237.18633	4534.7
238.18997	3469.0
239.1814	2476.7
241.19656	3915.4
242.20026	3999.0
243.17593	3477.3
243.21269	3463.2
245.19144	3649.2
245.22847	8898.1
246.19443	2784.0
246.23123	9575.7
247.17026	11635.6
247.20702	3631.8
248.21144	2766.2
249.18692	5708.9
250.19011	4173.3
250.22667	3048.2
251.20168	4298.6
252.20576	5200.6
253.16023	3097.0
253.19659	3879.2
255.21243	2592.8
256.21622	3006.7
258.19629	4009.6
259.17123	2881.3
259.20749	4774.5
260.1756	2614.9
260.21017	3360.0
260.24799	2884.8
261.2226	2664.5
262.22629	3211.4
263.20255	5558.0
263.23886	9449.1
264.20636	2562.8
264.24289	11300.7
265.18149	3310.7
265.21756	3536.1
266.22159	5812.8
273.18622	5331.3
273.22348	3205.3
274.22589	2877.5
275.20175	2635.8
276.20624	2648.4
277.21756	5681.5
278.22122	4151.1
279.23404	13972.6
280.23706	16836.6
281.24951	2535.3
291.23364	2682.3
292.23706	4570.4
293.24942	5748.1
294.25256	3494.3
302.2955	3046.6
306.25363	3651.9
308.26791	3509.7
314.2944	3137.5
319.26669	2477.5
320.26996	2363.8
320.30444	3105.9
325.25531	3792.8
328.2738	6404.3
329.2861	3701.0
330.25351	2270.0
330.28958	4128.9
331.26627	4335.6
332.26776	2964.7
339.23505	2597.3
341.25003	3161.1
343.26492	8822.3
344.26868	12195.4
345.28101	5872.3
346.28464	12804.7
347.29666	13594.0
348.30026	24803.7
348.33896	2580.6
353.25058	4289.1
356.26959	4651.3
357.28104	3631.1
358.3573	4856.2
359.29626	4467.4
360.2999	3036.1
361.27658	2787.8
362.27881	5191.5
369.80957	2515.9
370.28537	5796.6
371.29706	4642.1
372.30191	2934.9
373.2388	2832.4
374.28064	3011.3
374.31506	5405.2
375.36356	5053.8
376.36783	15930.9
378.31143	3377.2
378.34793	3918.6
380.2897	4881.9
386.31659	4364.6
388.3324	2672.5
389.30942	4040.0
390.34818	2573.1
391.35922	12989.4
392.36304	58053.3
398.31528	3395.8
402.34799	3464.4
406.37875	19007.9
408.32101	3992.0
410.25949	2550.7
423.33047	2888.4
433.31271	4288.8
435.88098	2476.0
440.39969	3558.8
441.33942	2745.6
444.39432	5614.9
450.38455	10363.5
451.32361	8123.9
458.41122	26291.3
468.3945	80933.5
469.33441	14643.4
469.36984	4344.7
480.21509	2919.6
486.36584	15303.2
486.4057	66807.0
487.34546	31770.1
487.38055	3962.9
504.41608	158154.3
505.35571	6540.5
505.42749	3086.0
513.87329	2491.3
522.33789	51262.1
522.38477	6628.7
522.42645	136655.2
526.02448	2477.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IY2
PEPMASS=522.447998
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 87.1375) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IY2
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IY2
SCANS=3301
ADDUCT=[M+H]+
EXACTMASS=521.440698046875
FORMULA=N/A
SPLASH=splash10-0apr-6976750000-7003bcb254cae3905662
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
44.05004	421.1
44.06968	17.0
55.05381	130.3
59.04823	82.0
60.08025	332.8
60.1039	10.2
62.05966	88.1
67.05402	46.5
69.06984	355.5
71.08734	237.2
81.07013	467.2
81.0972	12.2
83.08527	51.5
87.04369	125.4
89.11559	158.0
90.09059	335.6
90.1193	13.1
91.05445	146.7
95.08395	306.3
96.08982	260.2
96.13572	14.0
97.06217	41.9
97.10067	369.8
97.14421	16.0
104.10677	597.2
105.06742	69.8
105.11134	23.4
107.08608	77.1
109.09941	147.6
111.04103	12.1
111.11536	85.3
111.50324	20.1
113.05492	61.1
115.07068	33.5
119.08652	62.0
121.09959	172.5
125.09505	32.0
127.07464	72.2
129.08971	389.8
133.10187	12.9
135.0795	59.8
135.11395	73.3
136.11815	138.4
137.12952	57.3
145.09904	181.3
147.11786	112.1
149.13089	209.2
151.14473	22.0
155.14696	19.1
157.08255	113.8
158.08528	49.5
159.11406	72.1
161.1264	153.4
165.12195	36.1
165.93622	11.1
166.04372	10.1
167.10338	100.8
175.14725	167.7
177.16261	164.3
179.17752	131.5
179.58659	8.0
181.12029	153.3
184.07307	536.1
186.0753	17.1
187.14772	27.8
189.12419	89.8
189.16292	399.4
189.7794	40.7
191.14305	59.3
193.11937	101.7
197.14865	189.1
199.10855	48.1
203.17574	74.1
203.45403	25.0
205.15741	142.8
205.19475	17.2
206.15457	142.3
209.14984	82.8
211.16606	11.1
215.17754	11.1
220.16939	75.6
221.15179	110.4
221.19154	52.1
223.16748	120.6
229.15071	27.2
233.15045	165.9
233.19051	160.8
235.19853	116.2
235.23235	14.0
235.93596	87.7
237.18314	40.0
238.24464	143.1
239.1741	53.2
240.16484	22.2
241.0441	54.1
241.15199	48.0
245.15027	172.0
245.2252	117.8
245.54617	17.0
249.2207	201.4
251.19685	166.2
251.23235	6.6
257.18588	185.7
259.17065	112.6
263.27228	173.0
265.21103	133.9
267.18582	169.5
268.18857	128.2
271.23083	18.2
275.2001	131.9
275.25357	9.1
277.17868	115.1
279.22559	88.5
283.23853	16.9
286.27219	90.2
286.71921	23.0
291.18652	77.6
291.22974	214.2
293.24243	217.0
296.90018	34.1
299.10406	25.1
299.21906	99.5
299.26041	26.0
300.19659	80.6
301.52069	34.2
305.24298	85.5
305.27802	43.2
305.31308	152.0
307.26053	88.6
309.22192	41.4
317.24188	74.6
317.31424	108.0
318.23911	82.1
324.25211	33.7
325.24704	25.9
327.2648	12.2
329.28262	236.3
330.07666	46.4
333.27518	87.2
333.75076	18.3
335.29092	107.2
339.29498	40.5
343.27548	23.0
343.30042	116.6
347.29327	60.3
349.30081	144.2
350.37799	205.3
352.6123	39.3
353.1683	80.8
353.27246	134.0
353.37033	13.3
357.07993	22.0
366.31232	9.4
368.08127	27.8
368.38733	142.5
369.3204	24.5
371.32721	93.6
373.37473	16.0
375.31992	349.3
375.41351	10.2
378.34467	83.6
385.30917	297.0
385.34122	108.3
387.79697	155.8
389.33322	28.3
391.35376	107.0
394.1774	40.3
403.30301	30.1
403.34589	52.9
407.3089	52.4
413.34668	61.4
415.3421	141.2
421.33102	81.6
427.35419	33.0
433.37344	27.3
441.36575	201.8
441.40952	79.0
442.41727	106.1
444.38596	47.1
445.40503	118.4
446.39755	95.4
451.35541	13.0
451.39029	360.3
455.31143	18.5
459.3208	114.8
459.41534	110.1
460.05588	43.2
460.68256	33.3
461.19269	123.0
469.39902	936.0
470.40576	227.4
474.20972	200.6
476.75616	9.1
477.38718	46.9
478.4281	26.1
481.32114	113.5
486.38113	91.4
487.35934	73.1
487.41214	585.0
487.49576	7.5
488.40414	124.0
491.27811	67.7
504.45538	39.0
504.62396	25.1
505.37195	73.2
505.42191	1326.2
506.10236	22.2
506.4155	103.4
522.24268	21.7
522.35114	223.2
522.41785	342.2
522.5105	54.0
522.96655	9.1
523.2951	121.7
523.32257	230.2
523.36597	323.2
523.4245	151.2
523.77118	24.0
523.81482	18.4
802.31061	21.5
1169.62891	5.1
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IY3
PEPMASS=522.450562
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 87.1401; buddy atomic difference: 6C, 17H, 1N, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IY3
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IY3
SCANS=3302
ADDUCT=[M+H]+
EXACTMASS=521.443261523438
FORMULA=N/A
SPLASH=splash10-066r-5896760000-596a8a860091eeffd988
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
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44.05049	179.2
44.07709	9.0
46.06425	35.3
55.0172	161.7
57.07103	426.1
65.03964	61.8
67.05434	152.6
69.07021	255.5
71.04819	134.4
71.07066	8.0
71.08684	187.0
74.09618	255.1
74.13164	8.0
79.0558	129.7
79.08849	5.1
81.0699	362.7
81.10912	9.0
81.21882	69.3
83.08528	299.2
87.0436	143.8
95.08562	689.2
97.10223	196.0
99.0434	153.4
99.07919	38.2
99.96393	58.4
100.10954	104.3
101.0201	14.2
104.10689	262.8
104.2116	25.0
108.0845	8.0
109.09616	22.4
111.08129	162.6
111.11643	365.5
112.12234	15.8
114.28084	32.0
119.08826	42.1
121.10041	442.7
121.15071	5.1
121.53967	56.6
123.07653	105.2
123.11704	251.8
125.09469	217.3
125.13208	162.0
125.15609	15.3
125.22613	89.2
131.08789	25.3
133.09882	126.7
133.47633	57.8
135.11507	122.6
135.29781	7.1
135.57706	19.1
137.13199	188.6
139.11015	127.4
139.14288	145.0
139.54559	26.1
143.10498	50.0
145.09749	202.9
147.07996	28.2
148.69542	7.0
149.13109	116.3
151.1106	177.7
151.14491	105.5
153.16449	27.2
155.10945	344.9
159.11647	264.3
159.16116	7.0
161.09642	36.8
161.12857	14.9
162.13098	53.4
165.12083	55.6
165.16379	485.8
165.19699	33.0
165.22517	10.0
165.57286	12.7
167.08385	36.5
172.30624	50.2
173.12901	47.1
175.14156	196.6
176.14885	74.7
179.13928	259.3
181.12508	28.8
183.53546	32.7
184.07281	787.8
184.34196	8.0
187.14662	45.4
189.12399	10.6
189.16277	91.5
191.14087	71.3
193.15808	42.2
195.13504	40.9
195.29839	41.6
198.02547	14.0
203.59264	14.0
204.18341	134.4
204.99837	123.8
205.15833	103.5
205.19363	39.1
207.13376	71.9
207.17297	254.7
208.0336	99.3
209.1524	185.5
211.14919	50.0
215.1758	333.1
217.18994	46.2
221.14824	83.5
221.22662	72.0
222.23322	110.1
222.26755	6.0
223.1609	162.2
224.17485	183.2
225.17566	66.3
229.19347	61.4
231.14334	47.0
232.17436	128.0
233.18207	46.0
235.20268	93.9
235.24794	114.9
235.30563	5.0
236.2187	32.6
237.17661	31.6
238.15643	72.3
239.16527	112.7
242.15639	173.2
242.22395	7.2
243.21181	192.3
245.22382	41.9
246.22972	117.7
247.16589	44.3
247.2056	270.8
248.02496	72.0
251.15752	120.6
251.19791	190.2
255.16879	108.7
255.50143	32.7
257.11246	48.0
257.22397	14.3
258.27243	15.9
259.15704	54.1
259.23929	31.1
261.21634	25.5
263.19785	162.2
266.10977	37.5
266.21204	66.6
268.19547	97.0
269.18936	184.4
269.24362	10.6
271.20084	101.0
275.20129	55.1
277.18118	160.4
279.23181	458.3
279.60797	17.7
279.71045	12.9
280.22455	54.3
282.05798	170.0
283.1955	42.3
284.2052	140.7
285.1228	160.1
287.1991	94.0
287.27142	59.0
289.21906	76.3
289.29083	16.6
290.21262	54.0
291.22864	74.1
293.00681	141.3
293.2435	21.6
295.22134	95.7
297.21695	30.8
299.23276	101.1
299.28854	80.4
303.29971	122.3
305.28061	41.8
305.41733	17.6
307.25943	150.2
307.33176	8.1
311.23026	51.4
313.27737	18.3
314.15302	113.6
315.30377	18.5
316.22894	90.0
317.22107	242.7
317.30685	15.8
321.13977	35.6
321.27655	24.1
323.24927	41.3
325.28445	28.2
329.2861	54.1
330.25821	24.2
331.26028	49.8
331.46655	38.2
333.27325	25.1
334.44278	7.3
335.05078	72.6
335.29037	176.3
337.28693	205.8
337.34821	9.2
339.27402	32.1
340.27386	31.4
343.25443	47.2
345.27438	78.6
345.31006	91.3
347.2916	117.4
350.37564	63.0
351.40979	19.4
353.22519	42.7
354.28107	80.7
357.27887	216.9
359.2948	114.9
359.34103	11.3
361.26526	63.0
361.30707	89.5
363.32309	173.7
367.29776	58.2
367.92319	42.5
368.38361	21.0
369.29919	50.0
371.2941	125.1
373.30853	53.0
375.28494	45.6
375.32471	13.1
376.09946	45.7
377.33908	257.6
377.41736	7.2
379.26901	12.4
379.32016	54.8
381.30032	179.2
384.29807	39.4
385.31342	68.1
385.73068	49.0
389.2984	160.4
389.33563	149.0
391.35101	36.4
392.2872	87.1
392.35785	446.2
393.29498	515.6
394.30096	45.0
397.08188	51.1
397.10953	42.2
401.32996	127.4
403.35037	162.6
405.36725	218.7
407.31451	253.1
407.57901	14.2
408.31543	26.7
418.15759	79.2
419.35306	52.1
420.22202	13.0
421.99945	54.7
433.3335	59.4
433.37109	92.0
440.28244	100.7
440.80188	15.4
449.15274	31.9
450.37317	161.3
451.3887	164.1
454.41138	74.5
455.29108	31.4
457.37991	21.0
458.2207	11.1
459.40561	46.8
460.21829	28.4
461.17331	30.1
463.31882	174.3
463.41931	50.6
467.10699	81.1
467.15204	21.0
468.3479	38.4
469.40231	1966.6
469.49252	13.0
470.07855	34.7
470.41232	135.6
471.09909	15.6
476.37024	82.9
477.22745	66.0
481.28397	38.4
483.82715	51.3
486.42422	56.3
487.41016	684.3
487.51285	5.1
487.60501	34.5
488.05341	14.8
488.34155	79.4
488.55905	26.3
488.61276	15.5
489.99338	126.4
494.36298	26.5
504.32834	84.7
504.36752	128.0
504.40726	187.3
504.50467	43.0
505.42322	2014.9
505.59879	9.0
505.77133	33.0
505.90524	11.8
506.16977	14.3
506.42194	301.5
506.64291	62.2
522.29041	16.7
522.35089	572.2
522.41913	490.8
522.52332	161.8
522.58032	86.1
522.72534	34.6
523.01953	19.1
523.2345	106.0
523.35547	270.4
523.44086	139.1
523.51276	28.1
523.89844	9.3
529.40179	22.0
582.80695	27.8
1105.47815	17.5
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IY4
PEPMASS=523.32439
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=50.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 88.0139) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IY4
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IY4
SCANS=3303
ADDUCT=[M+H]+
EXACTMASS=522.31708999
FORMULA=N/A
SPLASH=splash10-00di-1522390000-61e0c0c5b28055db4ae2
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
78.04153	34.0
79.05383	62.0
81.06919	71.0
83.08333	24.0
83.96151	30.0
85.02781	13.0
87.20793	42.0
89.05934	106.0
93.06804	84.0
95.08369	141.0
97.09814	30.0
98.10378	26.0
99.07861	33.0
99.11452	53.0
100.04739	25.0
100.07394	26.0
100.98894	13.0
101.10007	44.0
104.10723	20.0
108.09066	38.0
109.10164	54.0
110.10206	30.0
111.04579	63.0
111.08559	33.0
111.11597	63.0
117.05231	33.0
119.08425	129.0
121.05734	53.0
121.10143	22.0
122.07049	18.0
122.15408	50.0
123.09258	27.0
123.18143	19.0
124.01124	25.0
125.09308	40.0
125.13161	33.0
127.07141	39.0
128.05992	30.0
132.14059	34.0
133.09059	99.0
135.08208	39.0
135.11572	140.0
137.13396	121.0
139.11035	287.0
140.11588	45.0
141.11385	48.0
141.61705	34.0
143.05536	24.0
147.11514	39.0
149.13219	25.0
151.1118	26.0
152.08302	31.0
153.20975	22.0
154.1217	38.0
156.61884	32.0
157.09996	35.0
159.08168	29.0
159.11949	51.0
163.14607	47.0
163.2971	15.0
165.08926	36.0
165.13805	54.0
165.16451	63.0
166.09752	29.0
167.05861	30.0
173.13271	23.0
174.11971	32.0
175.07133	37.0
176.15012	27.0
176.84506	20.0
177.16298	26.0
177.28409	30.0
179.1393	43.0
179.16287	24.0
180.08513	24.0
183.12477	52.0
186.09331	44.0
188.08301	25.0
189.11533	16.0
189.26369	15.0
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191.17615	48.0
192.10439	25.0
195.0578	50.0
195.11615	36.0
199.14978	65.0
203.17836	54.0
205.15739	34.0
207.17363	79.0
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218.09631	22.0
219.20625	35.0
221.14282	24.0
222.10645	23.0
225.17223	16.0
227.17383	45.0
229.12138	16.0
232.21841	61.0
233.20271	59.0
235.20685	26.0
235.68909	39.0
236.17148	33.0
236.36412	27.0
236.98665	36.0
237.0405	27.0
238.21382	37.0
239.15086	33.0
243.03401	32.0
243.21619	22.0
245.22272	30.0
248.14853	30.0
249.1781	23.0
249.24599	16.0
253.13864	44.0
255.20441	22.0
255.68744	33.0
257.62692	38.0
258.24426	25.0
261.21594	25.0
263.13889	19.0
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266.1539	42.0
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279.23294	145.0
282.24091	28.0
285.20792	12.0
285.26138	12.0
291.18018	19.0
300.26028	23.0
303.29782	25.0
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315.16876	23.0
315.23703	36.0
317.2547	24.0
327.20206	55.0
327.2677	36.0
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331.28595	25.0
337.29776	25.0
338.25543	24.0
339.31116	27.0
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340.48572	22.0
341.26181	25.0
343.26089	27.0
344.61551	49.0
345.27225	44.0
346.29672	26.0
347.29443	208.0
348.15033	25.0
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365.30292	71.0
368.25851	34.0
369.98053	28.0
371.27386	28.0
373.17099	37.0
375.33051	47.0
377.21387	29.0
381.33035	30.0
385.33441	29.0
387.33966	20.0
389.30048	60.0
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398.30963	27.0
400.29761	50.0
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403.27795	132.0
403.353	15.0
404.28195	26.0
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453.39224	28.0
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467.26215	19.0
479.34857	36.0
485.08746	27.0
485.41006	85.0
487.38095	12.0
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491.30151	33.0
492.29288	23.0
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503.39737	94.0
504.42496	25.0
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657.37091	19.0
684.46472	26.0
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1435.89783	31.0
1520.93604	21.0
END IONS

BEGIN IONS
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DATACOLLECTOR=helenamrusso
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INCHI=N/A
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END IONS

BEGIN IONS
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SEQ=*..*
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DATACOLLECTOR=helenamrusso
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INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
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USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IY6
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END IONS

BEGIN IONS
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CHARGE=1
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INCHI=N/A
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USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IY7
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BEGIN IONS
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INCHIAUX=N/A
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BEGIN IONS
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528.3645	31.0
544.30389	27.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IYB
PEPMASS=523.431901
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 88.1214; sirius atomic difference: -1C, 13H, 1F, 6N, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IYB
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IYB
SCANS=3310
ADDUCT=[M+H]+
EXACTMASS=522.42460149
FORMULA=N/A
SPLASH=splash10-0f72-0546790000-0b0673bfe65f8f5beefc
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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192.18341	24.0
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207.16887	29.0
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247.09979	17.0
247.13448	30.0
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264.14523	41.0
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268.25848	24.0
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327.26764	30.0
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364.15405	35.0
379.78687	32.0
387.32086	23.0
393.28909	16.0
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399.27969	24.0
427.3949	21.0
431.42996	25.0
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462.89713	30.0
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475.37912	18.0
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483.2948	34.0
485.26129	24.0
485.405	16.0
486.32272	27.0
486.37698	61.0
487.38419	65.0
488.37225	19.0
489.36163	32.0
491.38315	22.0
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504.42346	64.0
505.38373	48.0
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506.39423	21.0
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507.42413	22.0
509.28821	21.0
520.35858	42.0
521.39124	72.0
522.31805	32.0
522.42786	46.0
522.51245	29.0
522.59021	52.0
523.27747	20.0
523.32941	42.0
524.28918	29.0
524.35559	20.0
525.31012	16.0
525.41333	52.0
527.25238	29.0
527.40515	37.0
528.38739	23.0
543.5072	22.0
568.30603	18.0
634.9574	19.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IYC
PEPMASS=523.432552
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 88.1221; sirius atomic difference: 6C, 16H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IYC
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IYC
SCANS=3311
ADDUCT=[M+H]+
EXACTMASS=522.42525188
FORMULA=N/A
SPLASH=splash10-0ukc-0445590000-5472e9e6655db59c9155
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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153.12357	34.0
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165.13072	44.0
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242.18402	27.0
247.17125	58.0
248.21291	45.0
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277.21527	25.0
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305.40482	22.0
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325.58801	26.0
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341.29202	25.0
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480.27274	18.0
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487.4201	119.0
488.43399	35.0
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501.3053	18.0
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507.44623	52.0
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521.41229	94.0
522.23364	27.0
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523.33881	24.0
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523.43579	154.0
523.57153	26.0
523.61304	22.0
524.34912	16.0
524.43427	24.0
526.26239	25.0
560.35999	18.0
696.45459	18.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IYD
PEPMASS=523.432765
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 88.1223; sirius atomic difference: 1C, 12H, 1B, 5N, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IYD
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IYD
SCANS=3312
ADDUCT=[M+H]+
EXACTMASS=522.42546537
FORMULA=N/A
SPLASH=splash10-00di-0334490000-21600d6a21f0258302ff
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
82.94444	24.0
111.07841	33.0
115.0379	43.0
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117.05225	72.0
121.062	31.0
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141.19829	34.0
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153.08583	33.0
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219.03517	34.0
230.15065	37.0
233.1799	23.0
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240.17058	45.0
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242.85152	24.0
243.88771	17.0
245.86214	47.0
249.17563	44.0
250.16888	26.0
256.19858	20.0
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279.22485	35.0
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303.228	30.0
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337.22403	20.0
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371.31006	42.0
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388.33078	24.0
399.39661	30.0
405.32739	25.0
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411.26581	25.0
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435.3844	28.0
445.40512	21.0
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461.43704	86.0
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463.45822	32.0
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481.21286	28.0
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485.39563	24.0
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487.41083	111.0
490.41275	17.0
502.16782	23.0
503.29684	29.0
503.41385	66.0
504.40445	32.0
505.42847	112.0
506.38696	19.0
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507.42032	63.0
520.28326	37.0
520.41339	140.0
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523.24304	24.0
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523.44635	27.0
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524.461	27.0
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525.4436	26.0
526.33887	31.0
526.39288	32.0
527.25293	37.0
527.42523	51.0
692.39423	25.0
722.99066	29.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IYE
PEPMASS=523.432703
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 88.1222; sirius atomic difference: -2C, 13H, 1B, 1F, 5N) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IYE
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IYE
SCANS=3313
ADDUCT=[M+H]+
EXACTMASS=522.42540315
FORMULA=N/A
SPLASH=splash10-0zmi-0548890000-6a45f2ea2ffcc0940b67
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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110.74026	30.0
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524.34106	52.0
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526.36475	20.0
526.46503	32.0
527.39948	20.0
528.3891	28.0
613.34161	19.0
622.04681	27.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IYF
PEPMASS=523.433292
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 88.1228; sirius atomic difference: 6C, 16H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IYF
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IYF
SCANS=3314
ADDUCT=[M+H]+
EXACTMASS=522.42599197
FORMULA=N/A
SPLASH=splash10-0pi0-0555690000-f3070efd67bb2daaf18e
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IYG
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DATACOLLECTOR=helenamrusso
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IYH
PEPMASS=523.434073
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
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USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IYH
SCANS=3316
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MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_MODEL=maXis impact
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IYI
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
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USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IYI
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291.23355	19.0
293.24594	38.0
297.21417	34.0
301.21991	25.0
303.26566	38.0
305.24734	19.0
306.2348	31.0
308.27078	21.0
315.271	62.0
315.30518	22.0
316.08163	33.0
316.69681	33.0
319.26016	42.0
321.2756	54.0
325.24945	24.0
325.31104	41.0
326.29874	48.0
327.2388	31.0
327.26837	40.0
329.28162	41.0
330.10181	22.0
331.26624	33.0
333.16116	21.0
333.28058	40.0
337.31415	58.0
338.91138	29.0
339.26257	24.0
341.23145	33.0
342.25467	38.0
343.25531	25.0
347.2999	33.0
349.31052	19.0
353.0116	30.0
356.25873	22.0
357.24393	33.0
358.28409	65.0
359.26138	27.0
360.29718	33.0
362.2916	23.0
363.2717	37.0
364.58722	17.0
365.27097	23.0
365.30002	62.0
369.28162	24.0
370.28564	24.0
371.2843	25.0
373.33447	53.0
373.37335	27.0
374.28061	28.0
375.2775	26.0
376.25824	19.0
376.29007	39.0
377.26596	38.0
377.32819	30.0
378.34207	44.0
379.28262	20.0
381.29681	25.0
387.32803	34.0
390.35062	28.0
391.29175	19.0
391.36276	188.0
391.39081	90.0
391.42667	44.0
392.3595	142.0
393.32898	33.0
394.7175	27.0
396.33273	27.0
403.35019	43.0
404.32996	26.0
405.3768	126.0
406.38336	104.0
407.31366	22.0
407.37622	30.0
408.25412	41.0
409.1853	38.0
409.26343	18.0
409.39944	37.0
412.19775	29.0
419.27286	18.0
419.34528	21.0
419.41098	31.0
421.36151	25.0
421.41055	27.0
422.10275	20.0
422.3269	31.0
422.41605	18.0
427.38739	31.0
433.32785	28.0
439.18118	21.0
440.40695	28.0
444.40317	41.0
445.38776	24.0
448.35297	32.0
449.37091	50.0
451.41309	53.0
453.2547	23.0
456.3782	16.0
457.40866	52.0
457.55121	17.0
458.4057	38.0
459.3887	19.0
459.50812	20.0
460.35452	36.0
465.31696	26.0
466.33731	24.0
467.38367	119.0
468.39841	115.0
469.40009	83.0
470.35336	23.0
470.40506	57.0
471.42255	62.0
472.41318	24.0
477.40125	25.0
479.22134	22.0
479.27618	24.0
483.38843	16.0
485.32324	25.0
485.39969	139.0
486.26767	23.0
486.40082	58.0
487.3399	20.0
487.41388	209.0
488.42462	121.0
489.43542	47.0
493.39069	33.0
501.30655	43.0
502.30319	28.0
502.39053	33.0
503.27585	27.0
503.32236	25.0
503.41083	914.0
504.41446	299.0
505.42386	479.0
506.42877	177.0
507.42441	40.0
509.4278	20.0
519.3172	18.0
520.32251	16.0
520.38202	23.0
521.36029	89.0
521.42108	177.0
522.41943	99.0
522.55164	34.0
522.5976	218.0
522.65784	28.0
522.78558	38.0
523.23438	21.0
523.2674	33.0
523.33112	61.0
523.37756	89.0
523.43622	118.0
523.60693	104.0
524.43304	70.0
524.61243	44.0
525.38684	43.0
525.4245	81.0
526.40857	25.0
527.24341	18.0
527.36646	31.0
528.32886	25.0
539.32379	20.0
542.17462	31.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IYJ
PEPMASS=523.434495
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 88.124; sirius atomic difference: 6C, 16H; buddy atomic difference: 6C, 16H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IYJ
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IYJ
SCANS=3318
ADDUCT=[M+H]+
EXACTMASS=522.427194734357
FORMULA=N/A
SPLASH=splash10-0abr-6921580000-f49620d44d5ceac06c75
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=N/A
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
67.05381	13.0
69.06621	7.0
81.0708	13.0
83.08626	7.0
85.10171	20.0
87.04376	33.0
95.08755	13.0
97.10218	13.0
107.08244	7.0
109.07362	7.0
109.10018	20.0
111.12335	7.0
115.03904	20.0
119.08725	13.0
121.10107	7.0
125.13198	7.0
133.08524	7.0
139.11266	7.0
149.13457	7.0
153.12485	7.0
161.13074	7.0
163.14514	7.0
175.14645	7.0
181.15851	13.0
191.14226	7.0
213.18782	7.0
223.1705	13.0
247.23843	7.0
259.19977	7.0
263.24051	7.0
289.28131	7.0
329.28125	7.0
347.29385	7.0
391.3887	20.0
409.39725	7.0
441.8067	7.0
445.40048	13.0
451.39145	7.0
459.41846	7.0
469.4086	20.0
487.41342	33.0
505.42676	66.0
523.29828	7.0
523.36292	7.0
523.3985	7.0
523.43726	40.0
523.60529	26.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IYK
PEPMASS=523.435593
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 88.1251; sirius atomic difference: 6C, 16H; buddy atomic difference: 6C, 16H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IYK
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IYK
SCANS=3319
ADDUCT=[M+H]+
EXACTMASS=522.428292651367
FORMULA=N/A
SPLASH=splash10-0abi-4967560000-a99d87a443c69c886346
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
43.05408	211.5
43.07516	5.5
57.06977	309.0
58.07217	65.8
59.04883	116.7
59.07037	6.4
60.08062	17.5
63.19592	44.9
66.48885	50.2
67.05492	614.2
67.09419	8.0
69.06934	216.4
71.04861	135.8
71.06935	6.0
71.08559	974.1
81.06915	835.0
83.08597	383.2
85.02653	21.1
85.06654	186.0
85.10093	86.2
87.04413	339.7
87.08091	189.5
91.05371	267.1
95.08419	606.5
96.08768	14.4
97.06284	417.6
97.1006	480.1
98.98629	46.3
99.04047	126.6
99.07976	112.1
99.29191	16.2
100.10838	178.5
101.06032	257.3
103.04088	99.7
104.1062	683.1
104.44522	8.4
105.07053	157.2
105.09055	24.5
105.30151	13.6
106.11331	45.0
107.08303	181.2
107.93335	32.4
109.06219	90.8
109.10113	126.2
110.0701	203.2
111.04449	194.0
111.08073	195.0
111.11572	461.4
111.741	12.2
112.04715	21.2
113.13288	108.9
113.24344	41.5
114.43031	16.0
115.03786	632.1
115.63833	31.1
117.05417	575.1
119.08437	143.6
119.47316	66.1
120.08599	35.0
121.0657	152.1
121.10027	548.8
121.13714	14.7
123.11658	778.8
123.37062	47.9
125.05823	552.6
125.09592	190.6
125.13392	13.0
131.0842	202.0
132.75394	31.0
133.10123	255.1
133.27985	12.4
135.07768	177.6
135.1142	856.7
135.17668	7.2
137.05595	31.1
137.09415	31.4
137.1321	496.0
139.11052	169.7
139.14111	169.8
139.55896	37.0
140.07712	64.7
141.12456	287.1
144.07751	88.0
146.10236	260.3
147.11679	61.0
147.86658	15.3
149.1313	412.5
149.1973	11.2
153.12502	61.7
154.13084	58.0
154.41103	18.8
155.09946	61.0
157.08578	295.3
159.11852	163.0
161.13358	383.1
161.17342	17.0
163.11134	111.9
165.12793	116.9
165.16281	298.0
167.10884	125.2
167.14163	210.8
167.17964	16.1
167.20113	6.2
168.40907	48.4
169.11867	11.0
173.13132	62.8
173.26367	28.3
177.16263	51.3
179.17244	26.9
180.18001	74.0
181.12036	98.6
181.15793	125.7
183.13741	91.7
183.16705	59.2
184.07188	412.5
184.1264	10.1
184.50883	16.0
185.06844	101.7
185.13075	207.5
185.14888	102.1
187.14597	68.7
188.15007	71.7
188.44556	40.1
189.16231	19.1
191.17587	80.2
191.46034	32.3
193.0854	39.5
193.15849	114.7
193.18724	23.4
194.13239	82.2
195.13887	118.2
195.17239	11.9
199.14696	110.0
199.17227	43.2
201.37758	23.0
202.16425	326.4
202.22112	14.7
203.17683	160.6
205.1564	210.0
205.19554	119.0
207.13863	43.2
207.18285	34.2
207.21126	120.3
207.45323	20.3
208.17616	187.7
209.15245	130.2
209.20988	6.2
209.2907	23.0
213.15701	84.0
213.19214	28.0
215.14697	120.6
215.17944	307.7
215.2332	17.0
217.1949	310.1
217.42769	7.1
219.17258	491.0
219.20377	132.8
219.32491	11.8
221.19073	54.3
222.18747	64.5
223.16884	151.8
223.20113	102.5
223.3965	9.6
224.06776	99.3
229.15251	108.6
229.19316	123.5
231.12837	68.0
231.20952	119.6
231.26044	6.0
233.14833	143.7
233.18571	143.4
233.21744	24.2
234.12912	36.6
235.04709	32.1
235.16669	444.5
235.20731	87.6
236.23282	45.1
237.18678	223.4
237.2197	169.7
237.42979	39.8
237.60724	56.0
237.95113	14.8
238.06367	112.6
241.21361	201.2
241.28244	8.3
241.78152	38.1
243.9801	25.2
244.20886	80.0
245.14783	313.9
245.2249	237.5
246.19574	47.0
247.20273	52.5
249.18048	62.0
249.21922	61.0
249.25549	113.0
250.18311	67.6
251.20239	472.8
251.25897	10.2
252.19856	133.0
253.21506	145.6
258.19006	19.1
259.1156	72.9
259.1702	267.4
259.21909	15.4
260.17084	144.2
261.21729	118.8
261.25275	59.1
262.04886	19.3
263.22672	45.1
263.25613	68.7
263.5712	23.0
264.09659	17.1
265.2106	78.1
267.26648	94.1
271.20779	19.0
273.17825	89.9
273.21658	50.8
275.2662	75.0
276.23822	245.9
276.28937	11.8
278.25134	34.2
279.12796	6.1
279.22678	328.3
279.27322	14.1
280.2337	39.6
280.3429	17.6
281.17099	29.0
282.28021	31.0
283.22281	101.6
285.22076	23.2
287.19745	85.0
287.23578	26.5
291.23688	198.1
293.24655	171.0
297.21967	7.1
297.24966	15.1
301.20789	41.3
301.24792	137.1
301.29843	12.0
302.13095	73.1
303.13971	104.1
303.22809	19.5
303.69962	14.4
305.25391	64.0
305.28461	72.3
307.21921	145.1
307.25797	132.1
309.18539	86.4
309.24152	45.2
309.68619	30.3
315.26941	170.1
315.29858	205.0
317.24103	31.9
317.27222	162.1
317.31659	141.9
318.32559	43.0
319.26312	7.0
321.27747	121.0
325.24478	91.5
325.28394	117.5
325.69742	134.0
329.24542	88.1
329.28375	143.3
330.31827	22.1
331.26294	61.4
331.29605	32.7
332.04807	55.4
333.98868	18.2
335.3255	114.1
337.28232	30.4
341.27988	128.9
342.32373	81.7
343.2598	150.3
343.3421	51.9
345.27551	504.2
345.30688	169.9
345.34543	174.2
346.28229	62.4
346.32297	101.0
346.37274	13.1
347.26242	149.5
347.28998	269.0
347.32153	115.8
347.39615	18.6
348.78979	27.6
349.27182	24.6
349.30658	182.9
349.33563	70.5
352.15302	141.3
353.27795	78.2
353.31219	105.4
354.32144	39.3
355.30493	117.6
355.32281	45.0
357.27682	261.4
357.30695	125.3
358.29218	67.1
358.3157	24.5
359.25375	109.0
359.28979	166.1
359.32669	119.6
360.32895	19.8
361.26505	88.2
361.30322	70.5
363.06671	19.3
363.28287	82.9
363.31982	160.6
364.28693	46.1
365.26071	198.4
366.28159	157.0
366.3674	7.1
367.33478	104.7
367.38824	7.2
371.28818	280.8
371.32248	243.8
372.19455	28.0
373.30841	661.4
375.28906	68.8
375.32227	196.5
377.33679	109.3
377.36694	131.2
377.55087	13.5
378.30649	92.5
379.2793	44.1
379.31372	87.1
381.19284	11.8
385.12894	100.5
385.16705	16.0
385.30603	181.9
385.34412	144.6
385.37903	71.5
387.32291	362.6
389.33923	854.2
389.41162	18.0
389.67877	33.3
390.3302	25.1
391.31625	206.3
391.35022	255.8
391.38654	113.5
392.27707	55.4
392.33038	62.1
393.16171	140.6
393.33261	163.0
393.35904	140.0
398.31183	155.5
398.3754	16.1
398.40674	6.4
403.32074	86.0
403.35699	293.8
404.3537	156.1
405.3714	158.9
407.12708	40.9
407.31247	104.4
409.32196	32.9
409.34741	21.1
409.38257	36.0
409.84653	38.0
410.31845	61.2
412.32773	69.9
416.34985	77.4
417.32327	63.7
417.36841	43.3
417.41479	43.2
417.77014	50.3
421.32837	136.1
421.38525	135.6
431.3555	12.4
435.33939	110.7
441.36591	100.5
441.40851	132.8
441.45349	17.1
445.35825	49.3
445.39505	288.9
446.39871	87.2
447.38419	11.2
449.40112	37.0
451.39191	317.6
451.51865	6.4
459.41913	935.9
459.67578	31.6
460.41629	128.0
463.41492	247.1
463.49066	14.7
469.24628	92.9
469.40552	2374.4
469.52707	11.0
469.72256	17.4
469.81348	52.1
469.99359	28.8
470.36169	16.8
470.40564	194.4
470.7486	14.1
472.83084	30.9
479.37369	179.9
479.46417	10.2
481.42453	22.5
487.27271	55.5
487.31778	10.0
487.41229	1619.0
487.60953	19.3
488.4227	345.0
488.94754	25.4
488.97623	19.7
491.33154	72.8
505.01697	21.2
505.33032	10.1
505.42468	5071.9
505.53995	13.2
505.69781	32.0
505.75473	12.0
505.85822	27.4
506.1666	16.1
506.22134	26.2
506.25446	6.2
506.35867	254.2
506.4325	502.4
506.69101	6.0
511.55609	22.2
512.57904	15.2
523.263	39.0
523.29346	45.9
523.37372	2772.2
523.42578	1046.8
523.51855	15.0
523.58923	35.3
523.72455	36.6
523.98724	25.8
524.3725	467.9
524.41986	107.0
524.47882	178.5
525.02252	8.0
525.35126	18.6
525.51862	66.7
541.21033	79.5
668.42969	10.0
679.47852	165.4
734.49518	34.4
754.36133	44.9
856.65216	69.2
861.59033	14.3
904.5296	107.6
923.97211	86.5
1009.31927	27.8
1065.20874	11.2
1170.73352	89.3
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IYL
PEPMASS=523.435708
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 88.1252; buddy atomic difference: 6C, 16H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IYL
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IYL
SCANS=3320
ADDUCT=[M+H]+
EXACTMASS=522.42840832
FORMULA=N/A
SPLASH=splash10-0uk9-1357590000-d99e29c9f914a0f9fd53
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
85.06286	37.0
87.03819	32.0
97.09925	30.0
99.04517	88.0
117.05418	37.0
123.10525	32.0
125.08862	30.0
129.091	35.0
137.12961	24.0
138.09668	31.0
138.1386	32.0
149.13182	27.0
157.10323	48.0
158.96283	36.0
165.16014	45.0
171.14102	27.0
173.13158	24.0
177.16383	63.0
179.1523	33.0
180.14442	41.0
181.12059	29.0
181.15675	42.0
187.147	30.0
191.17581	28.0
199.02159	27.0
201.16423	28.0
203.18527	30.0
205.15295	26.0
211.17252	27.0
212.17619	47.0
221.15654	25.0
225.14932	28.0
231.17232	39.0
235.24028	33.0
236.16534	27.0
237.13979	31.0
241.10257	27.0
249.18491	47.0
251.26578	25.0
257.17581	20.0
258.19064	43.0
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263.20898	28.0
263.27176	35.0
266.22717	26.0
277.21616	45.0
277.29959	20.0
279.23407	57.0
280.89941	24.0
281.24048	25.0
282.2796	36.0
286.18433	41.0
291.31094	22.0
293.24927	52.0
295.19684	31.0
308.26724	51.0
315.31274	26.0
319.26682	24.0
321.27261	27.0
329.28644	33.0
331.26535	31.0
331.29044	29.0
331.34531	32.0
333.27609	17.0
334.59406	34.0
341.27911	34.0
343.30804	37.0
344.26318	36.0
345.27939	30.0
346.27609	39.0
347.26953	30.0
347.29578	24.0
349.30185	23.0
355.26343	24.0
357.28448	27.0
357.32248	33.0
361.26804	24.0
361.31403	56.0
363.32248	58.0
364.33981	22.0
375.32919	29.0
376.32309	37.0
377.27332	50.0
379.28659	112.0
379.84232	27.0
381.30057	29.0
388.29034	26.0
389.35016	56.0
391.2919	36.0
391.3504	28.0
393.31024	32.0
394.31235	30.0
399.20804	20.0
401.22205	31.0
402.39465	22.0
405.36624	78.0
415.36832	21.0
421.33691	28.0
445.39713	32.0
447.30441	39.0
449.36813	31.0
451.37939	61.0
454.41263	27.0
454.51932	21.0
457.3703	17.0
460.44138	28.0
461.35388	25.0
466.38785	32.0
467.28601	17.0
467.37921	80.0
468.39255	18.0
468.56628	23.0
469.39203	22.0
475.41925	31.0
481.39993	24.0
485.27914	24.0
485.39984	76.0
486.41135	17.0
487.28909	25.0
487.40878	50.0
489.26917	19.0
489.44147	33.0
503.41183	352.0
503.66241	18.0
503.9003	26.0
504.33853	27.0
504.41821	133.0
505.35141	24.0
505.4285	133.0
506.21872	28.0
506.41464	32.0
506.44708	20.0
519.30347	22.0
520.29663	21.0
520.33167	25.0
521.26123	19.0
521.34784	55.0
521.42059	97.0
522.33093	22.0
522.38397	55.0
522.45331	36.0
522.59369	154.0
522.69263	25.0
523.36987	37.0
523.40778	32.0
523.45123	39.0
523.61346	65.0
524.36865	30.0
524.43164	26.0
525.29559	41.0
525.42957	62.0
525.83521	23.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IYM
PEPMASS=523.437228
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 88.1267; sirius atomic difference: 6C, 16H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IYM
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IYM
SCANS=3321
ADDUCT=[M+H]+
EXACTMASS=522.429928116122
FORMULA=N/A
SPLASH=splash10-0aor-5954430000-ff02568923b669c237ae
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
31.35214	32.0
38.75181	50.1
41.03866	259.4
43.0185	940.8
43.03801	35.3
43.05481	703.4
43.08113	27.1
45.03433	318.5
45.05902	6.0
46.06568	222.9
55.01948	107.1
55.05509	199.3
57.03556	196.7
57.07016	4486.5
57.15034	22.5
57.22591	25.0
57.27241	29.9
57.46083	6.4
58.07279	197.0
67.05409	1345.8
68.6781	133.8
69.03207	58.1
69.07055	2344.7
69.10844	22.1
69.27223	42.0
69.29346	60.3
69.51378	42.3
69.73488	24.7
70.07198	24.1
71.0502	259.1
71.06807	14.1
71.0863	2647.4
71.40287	47.8
72.08845	73.3
75.04276	155.8
79.05482	349.9
81.0702	1866.5
81.11074	25.4
82.19159	7.3
83.04798	398.0
83.08591	3963.1
83.15326	10.6
83.16381	29.6
83.24364	11.1
83.27732	37.4
83.31049	51.3
83.42074	38.2
85.02854	343.2
85.0639	750.9
85.10128	2178.8
86.09208	119.6
86.10499	196.0
87.0439	4680.8
87.15256	51.3
87.22524	44.2
87.72722	14.6
93.02065	77.2
93.0692	603.0
93.53417	15.4
94.61143	52.7
95.08572	2664.3
95.36933	18.0
95.44375	21.4
95.71718	63.2
96.08921	253.0
96.13599	7.8
97.06365	654.4
97.10111	2893.2
97.25409	52.4
97.2979	16.6
97.32211	29.5
97.35622	11.0
97.43114	9.4
97.49689	52.1
98.10374	334.9
99.04423	433.9
99.08109	918.9
99.11789	536.1
99.15536	15.0
101.06126	276.9
101.09025	12.1
101.32794	20.1
104.10754	1582.7
104.15493	24.5
105.07048	574.6
106.68307	25.7
107.08629	625.1
109.06113	110.9
109.10103	2199.3
109.13952	40.0
109.2813	35.8
109.321	11.1
110.10764	25.3
110.23893	41.4
111.04414	894.1
111.07904	604.8
111.11696	3184.6
111.367	63.8
111.96458	172.3
112.12092	130.1
113.02261	210.3
113.05798	293.5
113.09811	473.0
113.13248	77.3
113.40105	19.4
114.0514	110.4
115.03893	7024.4
115.11305	220.4
115.12957	73.4
115.16659	34.2
115.20496	19.8
115.28321	10.2
115.3243	27.5
115.3579	34.0
115.51484	33.0
115.56716	20.0
116.04369	143.1
117.04924	92.5
119.0863	448.3
121.065	75.5
121.10101	1131.4
121.22232	14.2
122.10423	132.6
123.08118	277.2
123.09193	254.1
123.11637	2454.0
123.17646	21.5
123.19871	23.0
123.23123	29.8
123.25439	5.3
123.34657	25.0
125.05813	268.5
125.09572	1069.0
125.13234	1133.9
126.05649	216.1
127.07681	168.4
127.11035	284.7
127.14713	65.7
129.05099	54.1
129.06996	43.2
129.08763	120.8
129.13669	20.3
129.19264	37.3
129.27504	45.8
130.06439	134.1
131.08615	681.9
133.09993	1177.0
133.39978	10.0
133.58862	41.0
133.68646	76.2
133.78564	9.2
135.08081	227.1
135.11723	999.2
135.19336	22.0
135.37109	32.3
136.08275	109.4
136.12065	240.6
136.3242	36.2
137.09589	310.8
137.13162	564.5
137.18456	8.2
137.93214	16.3
137.97839	60.2
138.13451	215.7
138.64371	38.1
139.07489	61.3
139.10867	483.2
139.14743	631.5
139.3979	60.1
139.427	72.1
140.1519	174.6
140.19337	9.8
141.09152	403.0
141.12758	855.5
141.36732	25.5
141.57449	15.5
142.09804	153.0
142.13007	108.2
143.08459	180.0
143.10484	795.8
143.15607	10.2
143.31604	34.0
145.10027	367.4
146.10655	200.3
147.07744	38.9
147.11665	613.6
147.78152	12.2
148.06775	128.7
148.11826	106.8
149.09647	719.4
149.13258	848.5
149.3159	22.0
149.56328	44.9
150.13731	196.2
151.11072	420.1
151.14923	518.0
151.53802	13.4
153.09073	139.9
153.12816	1139.9
155.10663	642.1
155.14328	244.9
155.3645	27.2
155.87978	55.9
157.12247	556.1
157.15474	36.3
157.17604	13.0
157.20657	31.3
159.11826	571.0
159.16164	22.0
161.09364	37.1
161.13164	704.4
161.18617	9.1
161.28334	28.9
162.13353	73.6
163.11259	142.0
163.14839	880.4
163.21239	5.4
164.14738	43.0
165.12772	479.5
165.16177	654.6
165.19777	64.2
165.42566	19.0
165.72142	16.9
166.0811	17.7
167.08517	180.0
167.1441	978.1
167.20013	13.2
168.14835	170.9
168.49467	14.4
169.10039	216.0
169.12183	96.2
169.15906	125.0
169.19585	115.3
169.29599	44.5
171.11565	117.1
171.13808	125.1
171.17836	108.4
171.49173	41.2
172.09364	34.7
173.12971	231.4
173.18536	8.0
173.59291	11.1
173.68457	13.3
174.13863	44.1
175.1474	164.9
175.85872	37.4
176.15437	39.1
177.16286	531.0
177.29163	29.0
177.54192	9.1
177.70459	33.6
179.14395	661.5
179.17993	429.3
179.49231	11.2
179.92679	17.0
180.08691	79.3
180.14372	138.8
180.17732	162.9
181.11989	266.2
181.15959	753.1
181.22122	12.0
183.1391	18.4
183.17152	195.1
183.20821	132.2
183.46223	75.1
183.49246	12.7
183.59541	38.9
183.6356	19.3
184.07396	2402.1
184.22499	17.1
184.3679	88.6
184.51892	15.1
184.55554	37.0
184.60335	13.8
185.07668	248.0
185.13013	180.7
185.15706	177.9
187.10687	82.7
187.14703	506.4
187.61435	11.2
188.10834	70.3
189.1248	13.0
189.16063	954.7
189.21616	5.2
190.16476	242.6
191.10435	105.3
191.13866	299.9
191.18057	810.2
191.23775	13.2
191.42744	18.5
192.18396	88.4
193.15942	618.6
193.19524	448.8
193.24667	8.5
194.15739	115.4
195.1127	75.6
195.13535	55.6
195.1758	891.6
197.13078	211.6
197.15182	218.8
197.18913	235.9
197.21948	73.0
199.02458	95.3
199.17065	349.0
199.1989	58.1
201.16522	266.2
202.16763	127.0
203.14287	93.0
203.17831	391.5
203.44513	14.1
204.14279	182.8
204.18459	204.4
204.97075	31.4
205.15645	656.9
205.19559	617.2
206.91205	17.2
207.02794	140.7
207.17397	1147.7
207.23001	9.6
207.43245	9.1
208.00024	31.4
209.13451	216.3
209.15439	125.3
209.18684	613.9
211.16953	333.4
211.20447	143.0
211.24051	5.1
211.46323	13.4
212.17142	40.0
212.19524	5.2
213.14612	36.0
213.53215	37.0
214.16452	130.5
215.14607	20.0
215.17842	172.6
217.19757	205.5
217.62329	32.5
218.15616	9.0
219.10538	70.7
219.1442	100.3
219.17496	75.8
219.21017	355.2
219.38409	11.2
221.15407	186.9
221.18564	423.3
221.22768	41.0
222.18726	126.0
223.16934	2903.4
223.30164	68.4
223.39517	7.1
223.69615	33.7
223.85283	12.1
223.87526	15.1
224.17206	175.7
225.18419	1615.9
225.40599	41.0
225.69196	26.3
225.95186	271.9
226.01012	30.0
226.18692	109.5
227.1427	9.0
227.19756	364.3
227.74095	30.3
228.19867	63.1
229.19405	330.1
231.13365	35.1
231.21021	313.1
232.22249	24.0
233.15497	99.0
233.19012	485.4
233.22415	217.3
233.52339	44.0
234.2258	102.0
234.92845	24.0
235.13696	181.1
235.1684	114.0
235.20158	39.4
235.24393	127.2
236.17288	227.3
236.2112	194.3
236.25853	10.2
237.14804	518.4
237.18311	1237.9
237.22075	545.6
237.7198	20.2
238.18277	102.9
239.05177	102.3
239.1582	119.0
239.18999	60.1
239.23045	171.4
239.27618	79.2
240.08965	45.6
240.16663	39.8
241.17996	873.6
241.21135	570.0
241.25917	31.3
243.07143	17.7
243.17314	159.3
243.19958	88.9
244.14203	71.1
245.09109	58.6
245.14995	179.1
245.19101	28.6
245.22641	751.2
245.55914	66.9
245.67702	9.0
245.74243	10.2
246.06999	128.1
246.159	70.1
247.20506	373.2
247.24008	348.2
248.07904	16.9
249.14911	107.7
249.18413	338.1
249.22168	475.4
249.2514	235.8
249.28203	48.0
250.22096	9.0
250.97697	40.1
251.17638	58.2
251.20239	1179.4
251.2357	523.7
253.21391	152.7
253.24583	69.1
253.28069	5.1
255.20761	166.5
255.23187	541.5
255.27751	17.2
256.23758	166.1
257.17413	37.3
257.22043	206.8
257.28268	17.5
258.11215	53.1
258.23648	41.3
259.16962	67.5
259.20786	54.0
259.24039	224.8
259.30411	9.7
260.07578	36.3
261.1875	34.1
261.2157	179.7
261.25592	235.1
261.28854	17.0
262.19174	46.1
263.16315	185.2
263.20059	374.7
263.23627	1091.3
263.27283	278.7
263.62659	22.7
264.24341	179.1
264.55984	14.5
264.67801	37.5
265.21365	546.6
265.24887	304.2
265.5051	13.1
265.56683	18.3
265.69437	7.8
265.85025	6.0
267.20987	92.6
269.18613	168.9
269.22205	116.7
269.2482	219.9
270.92062	15.0
271.20532	83.5
271.24033	74.4
272.16986	15.0
272.49109	20.2
273.18317	171.4
273.22076	29.1
273.25949	371.4
273.34723	7.0
273.57727	13.0
274.10373	64.5
274.19543	22.1
274.22083	83.9
275.10367	17.1
275.19626	56.8
275.2424	59.0
275.27148	363.0
275.31735	28.2
277.1785	53.1
277.21698	182.7
277.36356	40.1
278.18655	39.2
278.21594	85.2
278.32578	24.3
278.40332	14.3
279.12253	77.0
279.23303	1197.4
279.26465	473.5
280.22617	65.3
281.23355	12.4
282.0921	49.0
282.17746	53.6
282.25568	32.9
283.24423	179.0
283.29764	73.7
285.1911	24.4
285.23434	22.9
287.19812	77.3
287.24512	78.5
287.42532	53.3
287.77426	19.0
289.01245	12.0
289.21933	17.3
289.24777	81.3
289.28687	228.0
289.47614	14.7
290.18796	28.3
290.75351	17.0
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291.26938	159.6
291.30795	218.5
291.62759	60.5
293.24615	427.0
293.27692	222.6
293.34665	7.2
294.23672	116.7
295.19614	70.1
295.23755	173.4
295.25436	120.5
297.21933	348.3
297.27252	29.5
297.3111	27.8
299.27463	26.3
300.20813	267.1
300.27002	48.0
301.09967	53.6
301.20071	15.0
301.25519	70.0
301.28848	107.4
302.13031	322.7
302.93552	18.7
303.23059	101.2
303.25211	69.0
303.3042	110.3
305.24124	123.7
305.28226	42.0
305.32224	256.0
305.62869	14.0
306.15479	39.4
306.23306	213.1
307.12	23.5
307.2597	471.5
307.29736	193.6
308.26834	139.7
309.26562	119.8
311.05212	32.0
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311.29773	104.8
313.25153	99.0
313.29324	53.2
314.25458	78.2
314.28903	182.1
315.23068	80.7
315.26785	407.9
315.30426	473.1
315.99564	22.2
316.2998	18.2
317.32404	216.7
318.25385	96.1
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319.2648	271.3
320.25888	93.5
321.2804	247.2
321.31512	53.4
321.98297	23.3
322.20432	45.8
322.2518	19.1
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325.34036	40.9
327.27124	14.4
327.30508	89.4
328.22015	26.3
329.24774	470.3
329.28305	540.5
329.3172	277.7
329.36942	14.0
329.61572	57.2
330.2915	32.1
331.25952	53.0
331.29929	128.8
331.33389	111.2
333.23843	196.4
333.27625	214.6
333.31088	143.5
333.35791	6.1
333.68774	34.0
334.27417	133.9
335.27884	430.7
335.70523	40.2
335.86914	15.1
337.25201	193.1
337.29312	119.2
337.36667	6.0
339.2663	101.0
339.32388	73.8
340.27057	72.4
340.31363	58.3
341.24182	29.8
341.31705	19.3
341.4577	39.5
342.03665	32.0
343.26337	375.5
343.29562	282.8
344.26044	104.4
344.29712	58.0
345.27698	1351.0
345.6532	26.3
345.80859	60.8
347.24527	71.0
347.29517	925.1
348.11331	5.1
348.29623	77.1
349.27252	67.0
349.31021	280.6
350.28406	44.1
350.31549	154.0
351.24872	68.0
351.3075	22.0
352.2074	67.1
353.28046	292.6
353.32248	184.6
354.05038	40.0
354.29126	38.9
354.3316	32.0
355.3028	63.8
356.64145	8.4
357.27786	324.1
357.30038	214.7
357.34384	98.3
357.58633	27.0
358.29007	28.3
359.28064	246.9
359.29953	275.6
359.36285	67.4
360.29395	51.1
360.54013	53.8
361.26453	270.8
361.30948	913.7
361.34482	189.1
361.37958	181.2
362.17764	39.0
362.27692	16.4
362.30939	159.1
363.22406	50.4
363.28967	420.8
363.32254	397.3
363.55551	23.2
364.32571	359.1
365.26459	212.6
365.29883	135.0
365.34271	129.7
365.6738	15.0
366.32147	37.2
367.25934	244.2
367.29529	69.7
367.33017	26.8
367.55807	13.3
369.3075	39.2
370.1763	24.1
370.31784	63.1
371.29047	670.3
371.32739	268.6
371.36475	159.2
371.59305	36.9
372.57812	37.6
373.30869	525.3
373.34094	234.0
373.38223	1007.7
373.45325	9.4
374.3107	147.0
374.3577	8.0
375.2905	555.1
375.32343	477.2
375.36447	288.6
376.29291	102.6
376.33701	20.4
377.29916	148.8
377.33719	226.3
378.31641	25.1
378.37173	99.5
379.28647	293.6
379.34811	61.3
380.28864	132.5
381.27496	187.6
383.32083	74.2
383.35196	17.0
384.29993	14.5
385.31512	458.4
385.3815	268.9
385.47922	24.0
386.34369	173.7
386.45618	6.0
387.32831	476.2
387.3602	290.9
388.3251	165.0
389.30258	384.8
389.33832	688.1
389.9368	33.0
390.06046	8.0
391.27753	30.5
391.31076	103.5
391.39233	2039.1
392.30841	93.5
392.36877	113.1
392.45767	21.5
392.54297	35.1
392.57828	16.0
392.86426	18.5
393.30487	369.3
393.36176	168.6
393.80222	18.5
393.91486	61.8
394.06113	35.2
394.29785	68.0
395.20932	75.6
396.18329	20.4
396.3851	100.4
396.59171	46.0
397.30817	64.8
399.33194	19.0
403.35696	435.8
403.38513	380.2
404.09592	15.2
404.2742	13.0
404.3703	52.0
404.39368	98.1
404.49832	28.3
405.10034	69.4
405.32822	53.8
405.37045	522.3
405.43945	7.1
405.85025	11.8
406.31042	36.1
406.3746	30.6
407.3176	113.1
407.36627	86.3
408.34332	11.1
409.31253	120.8
413.4136	149.3
414.80807	11.0
415.35266	148.7
415.38092	106.8
417.34866	16.3
420.31644	45.0
421.17957	11.3
421.24374	40.4
421.32748	104.7
421.39288	235.1
423.15894	83.1
423.40137	23.2
424.05197	30.1
425.37216	168.0
427.25577	98.5
427.35275	105.9
427.39001	422.8
427.46906	13.1
427.82138	5.0
428.35303	53.0
428.84335	121.0
429.35916	132.0
431.41165	139.1
431.95285	30.0
433.38608	60.2
435.23444	81.8
435.32022	14.0
437.18692	31.0
437.34048	57.0
440.72446	53.8
441.12982	17.3
441.36627	197.3
441.40225	233.0
442.28006	141.1
442.39447	46.8
443.25009	21.3
443.39825	117.8
445.40399	1587.7
445.83875	24.1
446.02936	19.6
446.40179	73.9
446.83795	10.5
447.28094	165.1
450.35092	37.5
451.34036	39.8
451.39191	1700.9
451.50153	11.7
452.405	13.2
453.30768	50.2
453.36694	7.0
455.08578	128.3
456.2663	53.1
457.36899	141.7
459.34778	57.8
459.41907	2164.4
459.53351	15.0
459.69754	9.0
460.02567	21.0
460.28281	147.1
460.38144	76.2
460.42105	23.0
460.54987	47.4
461.43851	129.4
463.41226	146.6
464.29443	8.7
465.30408	88.7
465.77182	7.1
466.75568	31.2
466.91327	48.5
467.37863	73.6
469.31711	33.4
469.40298	8410.0
469.59418	23.7
469.68265	8.0
469.77182	72.7
469.84207	81.5
469.93893	21.4
470.02942	34.1
470.0784	24.4
470.11218	53.0
470.13495	37.0
470.18021	23.0
470.23337	33.9
470.40509	597.5
470.79877	28.0
470.82892	19.1
470.87592	31.4
471.05515	51.4
471.3837	30.8
471.44772	14.4
471.48862	37.6
473.00461	22.6
474.83029	5.3
477.42386	74.6
477.94092	60.2
478.39914	115.7
483.29077	104.5
484.67117	30.9
485.23615	45.1
487.18127	54.0
487.30765	44.6
487.37427	146.3
487.41486	6437.0
487.54443	60.3
487.63837	13.8
487.67581	14.0
487.71561	16.7
487.76147	21.3
487.80795	68.8
487.82849	46.1
487.87604	47.7
487.95242	19.1
488.10718	24.4
488.23657	21.0
488.41721	977.6
488.84418	31.4
488.92068	45.2
489.01712	69.4
491.09973	119.0
491.19168	9.0
492.33838	57.0
497.76511	126.1
499.40311	17.1
503.38934	116.6
503.58505	6.0
504.93134	75.0
505.34543	321.1
505.42386	17786.4
505.68433	45.8
505.70963	40.5
505.75348	46.2
505.80692	78.7
505.89728	13.3
506.00992	18.1
506.10995	116.1
506.28101	21.0
506.30923	31.0
506.36096	341.8
506.42941	1523.7
506.54269	62.4
506.58618	52.3
506.63605	31.6
506.72824	69.5
506.75916	31.1
506.80539	25.2
506.85236	12.0
506.90759	20.4
506.93362	65.7
507.00894	18.0
507.07178	31.1
507.20963	15.2
507.2674	16.4
507.54938	30.1
507.73746	40.3
509.81699	44.3
516.42493	9.1
523.26489	83.7
523.37354	2667.7
523.43469	1277.2
523.54718	101.0
523.60571	7.2
523.66083	38.7
523.79675	13.4
523.89636	42.0
524.01489	15.0
524.06458	75.4
524.19092	16.0
524.21765	18.0
524.36975	1790.7
524.54761	74.8
525.00336	28.1
525.45764	14.0
525.52142	23.0
525.56256	10.7
525.77692	37.7
528.73907	18.1
539.22583	26.0
579.77209	6.2
603.52893	55.2
636.29187	30.0
676.47864	32.3
721.15912	21.3
721.21045	98.3
792.57904	186.8
792.67523	9.0
797.70227	13.7
800.30798	16.7
950.36743	5.0
970.72656	19.1
1024.3656	13.6
1150.08948	7.2
1180.61023	19.1
1190.05737	59.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IYN
PEPMASS=523.435745
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 88.1252; sirius atomic difference: -2C, 13H, 1F, 8N, -2O; buddy atomic difference: 6C, 16H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IYN
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IYN
SCANS=3322
ADDUCT=[M+H]+
EXACTMASS=522.428445239258
FORMULA=N/A
SPLASH=splash10-0a5i-3966530000-feb1c21e3b6ad58c9953
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
43.05397	209.7
43.07605	8.0
55.05308	388.5
57.06919	129.5
67.05347	230.6
67.0833	6.0
67.0997	11.0
67.21925	46.3
67.87939	9.2
69.07069	257.2
71.04945	276.5
71.08485	244.3
81.07015	1422.9
81.10983	23.9
83.08554	808.3
85.06522	179.0
85.10017	176.0
91.05484	449.6
93.06997	255.5
93.10966	8.0
95.08513	436.7
97.06421	121.7
97.10047	211.8
99.04334	417.0
99.07942	45.3
100.04673	19.7
100.08498	46.5
100.11265	182.0
100.94749	59.8
101.05576	82.2
104.10732	233.1
105.20191	20.5
105.52953	34.0
107.08575	52.1
109.06193	155.0
109.10185	1154.7
109.14191	25.0
111.04409	48.0
111.11499	343.5
111.4328	36.3
112.08522	210.9
113.09226	49.8
113.12263	176.5
115.03751	113.9
115.075	320.0
115.11299	10.1
117.05467	277.5
117.09389	7.1
119.08622	564.6
119.51463	29.0
121.06451	413.6
121.1002	420.2
123.11537	407.1
123.55764	17.3
124.1203	188.6
125.09631	174.0
125.13228	33.8
125.53728	17.6
126.09775	121.3
127.00308	180.2
127.0374	9.1
127.07459	122.2
127.11123	163.2
127.14106	10.0
129.56053	13.8
131.08414	107.4
133.10028	516.1
135.08101	63.6
135.11642	458.8
137.09752	226.0
137.12996	209.5
139.11177	201.3
140.07912	112.2
141.09198	270.9
141.12543	154.5
143.76537	19.9
145.10205	384.8
145.14787	5.0
147.11531	383.4
149.13202	259.8
149.61792	11.2
151.10828	252.0
151.14809	464.6
151.20491	12.3
151.38414	23.2
151.47957	9.8
153.08849	458.8
153.12706	72.5
154.09221	133.0
155.1068	185.3
155.13921	162.2
155.16447	23.2
157.12413	58.9
159.11649	316.6
159.9715	115.6
161.13213	45.1
163.07448	163.1
163.1116	147.4
164.1147	126.8
164.15025	151.6
165.09145	67.3
165.12698	80.1
167.10568	156.9
167.13892	7.0
169.12366	106.2
171.13716	22.0
173.05717	133.9
173.13072	38.7
174.13551	175.1
175.14767	117.0
177.12529	224.2
177.16086	48.6
177.9673	115.4
177.99854	8.5
179.14354	308.5
181.11852	51.0
183.81583	19.3
183.87614	13.1
184.07379	726.8
184.1356	5.1
185.13339	78.9
187.14465	167.1
189.12495	129.3
189.16257	156.1
191.09929	18.3
191.17874	144.9
191.21472	5.0
191.26477	23.3
193.12094	91.6
193.15741	249.2
193.19475	15.9
193.92677	8.2
194.04335	14.2
194.17908	28.5
194.19806	19.1
195.13492	308.2
195.86205	58.8
196.13161	34.5
196.97507	11.0
197.15047	41.2
199.1147	112.0
199.14307	49.1
201.1577	117.3
202.16818	175.4
203.1433	33.3
203.17924	139.9
205.16029	42.0
205.19302	164.0
207.17455	126.9
208.95015	86.9
209.15913	60.1
209.19057	121.7
209.63751	11.0
213.1237	75.0
215.13898	150.5
215.17188	24.1
217.12082	60.3
217.16064	301.2
217.19408	259.1
219.20161	109.4
219.82938	14.9
220.17703	41.9
220.20956	96.3
221.14993	149.8
221.18857	346.6
223.16879	75.6
223.20844	15.0
224.97058	15.1
225.11401	54.0
225.18178	57.1
225.93019	148.1
227.14116	90.7
228.0377	48.5
228.13326	31.1
229.19649	53.1
230.2043	138.2
231.1356	139.9
231.20877	105.2
233.19371	125.4
233.22632	83.0
235.06303	81.6
235.20564	146.3
237.05084	112.3
237.12357	55.4
237.18575	1076.8
237.21152	252.8
239.18102	91.3
239.83757	71.4
241.19296	164.5
241.24475	11.2
243.13612	68.1
243.20631	144.3
243.94708	22.0
245.14732	180.2
245.1861	115.0
245.22414	152.2
245.2802	46.3
246.28284	36.1
246.38104	32.1
246.46518	22.1
246.68683	5.0
249.07399	37.0
249.18039	256.5
249.2215	42.5
249.25455	114.2
251.03403	100.8
251.20128	256.2
251.2355	411.6
251.29965	14.4
252.06506	48.2
252.19724	9.8
252.9471	100.0
253.19437	80.9
255.17569	16.7
255.22546	38.0
257.05789	151.1
258.1058	39.5
259.16284	26.0
259.23904	103.1
261.2196	57.0
261.24753	19.7
263.19653	103.0
263.23236	180.1
263.74802	58.5
265.16644	96.0
265.2117	174.0
265.25308	90.3
269.22388	125.0
269.28464	7.6
270.27554	89.2
270.95447	106.2
273.18823	244.4
273.2561	80.8
275.23511	192.4
276.33115	17.4
277.02222	239.3
277.04523	189.0
277.08466	27.3
277.24969	170.7
277.72897	48.0
279.2038	66.5
279.23148	674.1
279.85144	67.5
283.19742	29.3
283.23846	31.1
286.23788	23.1
289.21094	106.4
289.25098	150.1
289.27292	93.8
289.3638	30.1
289.44086	30.2
290.22214	63.1
290.26178	105.7
291.06873	244.7
291.12933	43.1
291.23019	24.1
291.27893	8.2
291.39639	50.0
291.60455	13.6
293.24548	61.0
295.02191	120.9
296.09879	116.1
297.26016	76.4
300.20697	61.2
301.24893	75.1
301.68301	18.1
302.2247	32.1
302.80862	73.0
303.23276	129.0
303.26498	110.2
305.24829	221.9
305.2778	141.7
307.25879	366.6
315.13803	86.0
315.22702	132.9
317.32306	26.6
319.26349	73.1
322.30804	35.0
325.24719	152.8
325.29919	9.1
328.26688	46.9
329.25003	49.0
329.28107	179.0
332.24762	21.7
333.15134	138.0
333.20883	7.8
333.27628	41.3
335.05811	197.6
335.10861	8.5
335.55212	17.0
336.09381	35.0
337.15796	74.4
337.23264	79.6
337.51138	13.8
339.26398	73.8
341.31525	137.0
343.16769	6.3
343.26022	74.4
343.2955	164.6
343.34784	16.5
345.19495	53.0
345.27332	96.3
345.31476	254.6
345.99738	27.0
346.28857	42.0
346.3653	17.4
347.2558	23.3
347.29285	98.8
347.33017	267.6
347.5896	23.1
348.00409	34.9
348.14847	86.3
348.33047	77.8
351.16464	20.1
351.29633	98.9
352.15677	169.5
352.21368	27.3
353.32458	68.0
355.29602	33.3
355.34375	62.3
356.26184	210.2
357.30643	16.5
359.29944	133.7
359.35141	126.5
361.30673	124.1
361.34171	124.0
363.2915	135.0
363.32352	169.4
363.36484	143.5
364.33365	88.3
364.36102	49.7
365.26694	314.4
365.38846	6.1
366.31967	23.5
367.28693	25.6
368.30298	23.3
368.34082	63.1
369.31046	310.3
370.28036	118.5
371.28955	159.6
371.32791	153.4
371.36441	116.6
372.33545	69.6
373.26834	36.7
373.30814	91.6
375.29178	25.1
375.32184	220.5
375.61624	27.5
376.29059	44.0
376.33752	61.1
377.3078	220.0
377.3399	217.8
378.18109	48.2
378.50644	20.6
379.71329	19.3
380.11588	68.0
380.64059	18.4
381.30597	43.8
382.1619	32.2
385.30966	106.0
385.34399	188.1
385.81299	235.8
387.32611	663.1
387.3829	52.0
387.5582	17.2
387.70343	57.0
387.96225	15.2
388.01053	55.1
389.34192	470.4
389.50494	20.2
389.56781	5.3
390.3429	181.0
390.38193	127.4
391.19534	239.4
391.28455	7.0
391.35336	39.0
391.53223	16.0
393.30063	174.5
394.3049	124.6
396.76263	142.2
397.09494	94.0
403.32446	23.2
403.358	225.8
405.13531	26.3
405.177	27.0
405.32721	280.8
405.37436	98.4
406.33578	96.0
406.69876	30.9
407.31406	169.8
407.34763	69.9
408.31937	31.6
411.32739	180.3
414.20096	32.1
416.74255	77.4
417.11298	50.4
417.33325	132.8
421.16141	109.3
421.32236	74.3
422.33719	8.0
423.39203	59.5
424.65659	51.8
425.38315	194.8
425.4501	6.1
426.83173	68.9
427.40387	23.1
428.41275	19.1
429.76636	18.4
433.38562	52.4
433.96628	10.7
435.19754	17.0
435.34955	99.1
437.38293	83.5
441.12308	15.4
441.40161	200.0
441.64746	11.3
441.72565	89.9
443.42657	16.0
445.40195	388.8
447.2045	40.3
450.31808	30.8
451.39221	630.5
452.40125	115.4
453.06424	55.3
458.94553	44.0
459.06613	104.2
459.20013	60.1
459.4194	453.7
459.85596	58.8
459.97311	23.7
460.30466	101.6
460.38422	32.0
460.42267	101.3
461.90259	74.2
464.40759	38.1
469.39996	1882.6
469.48746	12.0
469.83414	25.5
470.24881	16.2
470.40656	462.2
477.20477	25.9
478.07309	89.7
483.00327	35.2
485.08957	53.0
487.41156	1790.5
487.50854	10.0
487.7923	7.1
487.85547	28.2
488.41302	248.0
488.58578	43.7
489.3833	49.7
491.79437	63.0
503.31274	39.1
504.00208	21.4
505.2182	33.5
505.42313	3834.8
505.5932	9.1
505.83588	27.2
505.86533	21.2
506.01578	54.1
506.08804	109.7
506.14877	17.0
506.25049	26.2
506.3757	28.1
506.42773	477.0
506.61102	35.4
506.63397	26.2
506.9158	32.6
507.11154	57.1
522.28265	33.6
523.14136	48.3
523.2428	235.5
523.37329	397.2
523.45197	161.3
523.79395	69.2
523.83392	55.7
523.87201	52.3
524.3634	275.7
524.40833	135.1
524.67596	18.0
543.23987	57.8
548.19513	22.1
550.66479	22.1
667.78107	35.1
784.84363	13.1
854.38983	85.0
874.508	51.7
974.35504	30.0
1062.67212	32.0
1108.11938	31.1
1159.86975	46.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IYO
PEPMASS=523.436167
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 88.1257; sirius atomic difference: 6C, 16H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IYO
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IYO
SCANS=3323
ADDUCT=[M+H]+
EXACTMASS=522.42886746
FORMULA=N/A
SPLASH=splash10-0zmi-0565590000-7f78575c5bbd78f00f71
MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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557.42316	33.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IYP
PEPMASS=523.436188
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 88.1257; sirius atomic difference: 6C, 16H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IYP
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IYP
SCANS=3324
ADDUCT=[M+H]+
EXACTMASS=522.428887744141
FORMULA=N/A
SPLASH=splash10-05gi-5954550000-988dc450b0214b6872dd
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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CHARGE=1
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DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
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MS2_EXPLAINED_INTENSITY=N/A
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IYS
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IYT
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IYU
PEPMASS=523.437346
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
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DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IYU
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IYU
SCANS=3329
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EXACTMASS=522.43004619
FORMULA=N/A
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MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_MODEL=maXis impact
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IYV
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
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USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IYV
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END IONS

BEGIN IONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
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181.15779	13.0
184.07248	13.0
189.16261	40.0
191.1806	13.0
199.16823	13.0
201.16261	13.0
205.15897	13.0
205.19539	13.0
207.16884	13.0
209.18645	13.0
221.15286	13.0
223.17188	26.0
225.18736	40.0
233.18669	13.0
237.14627	13.0
241.18304	13.0
241.21814	13.0
245.22513	26.0
247.2399	13.0
261.25201	13.0
263.20081	26.0
263.23517	13.0
265.26035	13.0
277.28967	13.0
279.23355	13.0
279.26422	13.0
281.25052	13.0
303.30606	13.0
309.26105	13.0
317.24582	13.0
329.25229	13.0
329.28818	13.0
345.28754	40.0
347.29834	13.0
357.27975	13.0
357.31445	13.0
371.298	26.0
373.38306	26.0
375.32071	13.0
377.37585	13.0
391.3963	53.0
395.38571	13.0
403.35715	13.0
403.39685	13.0
405.38519	26.0
441.79706	13.0
445.39972	40.0
451.39371	26.0
469.40787	119.0
487.41891	92.0
505.42603	237.0
523.30402	13.0
523.43652	184.0
523.47205	13.0
523.59167	13.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IYX
PEPMASS=523.438049
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 88.1275; sirius atomic difference: 6C, 16H; buddy atomic difference: 6C, 16H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IYX
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IYX
SCANS=3332
ADDUCT=[M+H]+
EXACTMASS=522.430749316406
FORMULA=N/A
SPLASH=splash10-0f80-6910110000-923e50386731c19f6552
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Orbitrap Fusion
IONIZATION=ESI
CHROMATOGRAPHY=LC
54.28762	2477.6
57.90791	2738.3
59.0906	2210.1
59.87144	2154.0
62.0197	2244.2
67.05465	4506.7
67.15591	2432.0
69.07038	5277.7
71.08593	2804.6
79.05476	3511.6
81.07049	18402.9
83.04958	7326.4
83.08626	13472.9
85.10183	5271.2
87.04478	21299.4
89.06044	63396.4
93.07064	11961.9
95.08636	17253.0
95.22085	2154.3
97.102	11670.5
97.19207	2676.9
99.04462	3587.2
99.08113	3417.4
101.06042	28080.0
103.07618	16929.3
105.07044	3596.8
107.08612	9265.5
109.10188	13214.4
111.04488	22382.5
111.11745	9107.8
113.05999	2185.5
115.03973	5023.2
117.07076	2699.9
117.09212	2904.2
119.08611	7536.3
121.10213	12571.3
123.11746	9776.3
125.09704	4819.7
129.05525	10582.2
129.06012	2460.5
129.09174	3904.6
131.07149	2935.3
133.08682	25925.1
133.10194	8774.8
135.08136	2583.8
135.1176	7928.5
137.13336	3834.0
144.57394	2434.6
145.10172	3684.5
147.06612	3073.5
147.10274	12791.0
147.11739	4317.1
147.23164	2254.1
149.13327	5688.6
151.11273	3459.3
159.11789	3617.0
161.11821	3886.2
161.13356	4069.5
163.14902	2597.4
173.47641	2543.7
177.11292	7192.1
177.1644	3104.8
184.07426	7169.3
187.14969	3218.3
189.16515	4664.7
191.12938	3713.6
206.11862	7749.6
207.17511	3477.2
207.38849	2565.2
219.21196	3479.5
220.50851	2702.4
223.17006	3636.6
235.15617	3288.4
244.36964	2404.9
245.22813	5148.9
263.23917	3675.1
279.23413	4990.1
328.10992	2617.2
329.28711	2571.3
345.28073	5581.0
347.29697	3397.3
359.29807	2646.4
377.37994	5475.4
451.3963	2988.0
459.42291	4355.0
469.40573	19612.3
487.41617	13675.0
505.42685	33114.4
523.29468	4146.7
523.43713	10710.7
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IYY
PEPMASS=523.438144
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 88.1276; buddy atomic difference: 6C, 16H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IYY
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IYY
SCANS=3333
ADDUCT=[M+H]+
EXACTMASS=522.43084362
FORMULA=N/A
SPLASH=splash10-00di-0233490000-407ec2b7213707f5e282
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
80.94437	34.0
125.13748	41.0
143.06888	49.0
148.12042	30.0
157.12245	31.0
163.14702	31.0
164.14827	29.0
165.16287	16.0
165.92909	20.0
179.14014	34.0
182.02679	22.0
183.13025	40.0
189.16394	51.0
192.14113	33.0
201.16571	22.0
206.02629	25.0
206.16283	16.0
218.15477	31.0
231.2112	41.0
235.13124	28.0
237.17609	28.0
245.22935	34.0
246.22334	21.0
259.23276	46.0
263.24588	27.0
269.09793	43.0
278.21854	30.0
288.28653	39.0
299.21051	24.0
311.29208	33.0
314.11188	40.0
321.91321	34.0
323.27036	28.0
327.30719	36.0
328.86914	18.0
329.29019	26.0
333.27832	31.0
347.29553	42.0
359.2457	24.0
359.28705	24.0
373.31772	33.0
377.30899	19.0
387.31238	37.0
388.29877	27.0
389.29398	24.0
390.29547	26.0
397.9361	35.0
403.27609	21.0
407.28625	47.0
415.34875	28.0
419.39996	21.0
421.37088	23.0
430.37299	20.0
443.39142	28.0
455.33215	25.0
462.36682	20.0
463.26624	34.0
464.3537	18.0
465.29694	63.0
466.2923	17.0
466.4187	35.0
468.13223	27.0
469.39087	28.0
471.41861	27.0
475.41467	27.0
483.22504	52.0
485.40118	48.0
487.40991	47.0
488.40393	27.0
489.30396	22.0
489.41684	32.0
501.59619	19.0
501.78857	16.0
502.39301	40.0
503.40015	21.0
503.43649	31.0
504.41159	85.0
504.81064	27.0
505.35971	20.0
505.41718	131.0
506.42365	20.0
507.42236	43.0
520.26227	22.0
520.38586	25.0
520.44952	22.0
520.82721	32.0
521.0271	25.0
521.33405	39.0
521.40674	38.0
522.17615	22.0
522.2652	19.0
522.37909	24.0
522.54071	26.0
522.59216	53.0
523.36731	80.0
523.44153	83.0
523.53284	78.0
523.59369	55.0
524.39624	23.0
524.44171	30.0
525.25067	31.0
525.42584	127.0
526.26642	18.0
527.36578	16.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IYZ
PEPMASS=523.438298
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 88.1278; sirius atomic difference: 6C, 16H; buddy atomic difference: 6C, 16H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IYZ
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IYZ
SCANS=3334
ADDUCT=[M+H]+
EXACTMASS=522.4309984617751
FORMULA=N/A
SPLASH=splash10-026r-3912250000-8d4a35ae6a8bf8940f69
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=N/A
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
55.0532	26.0
81.07023	26.0
83.05093	40.0
83.08569	40.0
93.06755	13.0
95.08419	13.0
97.09739	26.0
101.06065	79.0
107.08326	13.0
111.04231	79.0
111.11674	53.0
121.10195	26.0
129.05481	132.0
133.08127	13.0
135.11604	26.0
137.12987	26.0
149.13039	13.0
163.14798	26.0
165.1259	13.0
175.13071	13.0
175.14754	13.0
179.18022	13.0
207.17075	13.0
225.18298	26.0
229.19617	13.0
245.1918	13.0
245.22719	26.0
263.23502	13.0
263.24646	13.0
309.24344	13.0
325.31683	13.0
329.28281	13.0
345.27676	13.0
347.28754	26.0
357.28479	13.0
371.33038	13.0
377.3783	53.0
451.39032	26.0
451.41132	13.0
459.42639	40.0
469.40439	53.0
487.4216	40.0
505.43192	79.0
523.35852	13.0
523.43927	132.0
523.46191	13.0
523.47809	40.0
523.59766	53.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IZ0
PEPMASS=523.438227
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 88.1277; buddy atomic difference: 6C, 16H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IZ0
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IZ0
SCANS=3335
ADDUCT=[M+H]+
EXACTMASS=522.43092699
FORMULA=N/A
SPLASH=splash10-00fs-0457790000-296c6f216aba8741af4f
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
82.94556	36.0
95.08675	23.0
125.09822	32.0
135.0802	33.0
135.11923	27.0
145.11937	33.0
151.11061	35.0
155.10599	35.0
156.97977	34.0
164.09537	33.0
169.12444	30.0
171.10429	39.0
172.13622	47.0
190.13048	29.0
190.90089	29.0
191.86125	26.0
205.19809	23.0
208.17781	32.0
213.9379	23.0
223.1683	49.0
231.18324	42.0
232.38577	32.0
235.1725	30.0
247.07965	21.0
248.20934	26.0
250.18709	17.0
251.21194	39.0
255.20421	27.0
257.2283	32.0
259.20508	22.0
265.10928	33.0
265.25583	43.0
273.21457	35.0
275.1228	42.0
277.2522	26.0
285.12442	30.0
295.23508	26.0
305.2485	22.0
309.16647	16.0
322.28296	21.0
329.27979	23.0
330.29764	26.0
332.952	27.0
337.11682	27.0
338.15451	28.0
339.25967	41.0
342.26233	35.0
343.22079	25.0
345.28177	125.0
346.28482	74.0
347.03976	32.0
347.29846	52.0
353.28833	28.0
359.29803	42.0
363.27637	36.0
369.21973	21.0
370.22583	26.0
371.29358	57.0
385.27045	25.0
385.80191	18.0
389.30698	21.0
391.30191	52.0
402.35345	17.0
405.36826	40.0
409.36105	32.0
413.34589	23.0
415.35486	21.0
421.31244	22.0
424.3208	25.0
438.24039	27.0
441.37463	17.0
451.37012	58.0
457.42111	22.0
459.38391	20.0
460.23123	27.0
461.37067	38.0
465.19122	19.0
472.34766	36.0
477.27496	31.0
477.38974	64.0
478.39511	33.0
483.27722	22.0
485.29095	28.0
485.32239	33.0
485.40012	109.0
487.36194	38.0
488.37436	42.0
490.11349	23.0
502.41187	33.0
503.37631	62.0
503.41083	65.0
506.38736	37.0
506.42136	23.0
507.06885	18.0
509.39969	41.0
520.35809	33.0
520.41394	21.0
521.36554	66.0
521.42633	101.0
522.33893	33.0
522.38245	47.0
522.59406	32.0
523.24677	40.0
523.35468	27.0
523.44214	24.0
523.59821	114.0
526.3363	53.0
527.3847	108.0
535.34991	17.0
541.50073	41.0
622.02063	22.0
1084.40564	28.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IZ1
PEPMASS=523.438785
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 88.1283; sirius atomic difference: 6C, 16H; buddy atomic difference: 6C, 16H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IZ1
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IZ1
SCANS=3336
ADDUCT=[M+H]+
EXACTMASS=522.43148466
FORMULA=N/A
SPLASH=splash10-0pi0-1345690000-5e3462ab472d0d683e0e
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
78.24194	24.0
81.07054	24.0
83.08256	34.0
87.0444	38.0
88.8701	16.0
95.08327	31.0
97.10152	98.0
99.04373	41.0
113.13322	39.0
117.05177	43.0
123.11655	25.0
135.08022	21.0
139.10875	34.0
141.12575	25.0
145.1011	52.0
146.03468	37.0
148.11656	50.0
149.13928	31.0
153.1288	33.0
155.10056	36.0
159.1158	35.0
161.09546	26.0
165.1647	24.0
167.10439	26.0
167.14159	37.0
169.12218	33.0
173.12953	27.0
181.12642	35.0
187.14832	35.0
188.59665	57.0
189.1308	36.0
193.15482	31.0
193.1987	26.0
195.13763	44.0
201.17133	27.0
203.17648	23.0
203.71667	25.0
205.19633	60.0
210.13387	27.0
216.37442	16.0
219.21136	28.0
221.16292	33.0
223.11369	31.0
223.16592	31.0
225.18105	25.0
226.18591	21.0
231.17001	26.0
233.4924	41.0
237.18813	32.0
246.20764	33.0
247.16527	27.0
247.242	121.0
249.2198	18.0
251.40038	21.0
252.01704	35.0
252.20366	34.0
252.89188	31.0
260.20596	40.0
261.22333	32.0
263.23346	22.0
263.27795	22.0
265.21494	34.0
266.22421	30.0
271.24118	40.0
279.23178	59.0
280.23077	41.0
284.24072	24.0
285.26273	22.0
292.22574	29.0
296.26398	32.0
305.21643	22.0
305.25064	21.0
306.263	35.0
314.28088	24.0
319.26672	26.0
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325.24823	33.0
326.26282	28.0
327.30594	24.0
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330.25198	35.0
331.25562	30.0
331.33572	26.0
335.29837	35.0
340.27014	36.0
343.26471	18.0
344.29886	44.0
345.3172	23.0
347.29315	24.0
349.15137	28.0
349.24097	37.0
355.26169	24.0
361.24457	34.0
363.36105	32.0
366.45389	20.0
368.28879	23.0
370.27356	44.0
370.31845	37.0
375.29056	56.0
376.32785	23.0
379.2807	31.0
379.34024	28.0
381.30695	16.0
389.30066	41.0
389.34589	25.0
391.31924	31.0
391.35883	113.0
391.39792	21.0
392.36044	50.0
392.3963	66.0
401.43149	26.0
402.52933	17.0
405.3028	32.0
405.37393	190.0
406.3869	46.0
407.38428	24.0
419.37195	18.0
419.40176	28.0
422.39972	29.0
427.35638	31.0
431.35727	31.0
445.40164	19.0
453.41138	22.0
459.41364	57.0
463.37817	42.0
467.31335	37.0
467.39154	100.0
468.38434	48.0
469.38882	86.0
470.40176	18.0
471.41937	65.0
472.42175	23.0
475.39368	50.0
475.97226	17.0
477.44263	26.0
481.26593	21.0
482.32199	19.0
483.33911	22.0
483.37955	28.0
484.34717	24.0
485.4035	190.0
486.29486	27.0
486.38745	54.0
487.03903	21.0
487.37411	21.0
487.41119	69.0
488.42236	62.0
489.4368	56.0
490.41586	41.0
493.29678	25.0
502.44562	22.0
503.34262	52.0
503.40717	427.0
504.4158	51.0
505.23779	21.0
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505.42657	291.0
506.42502	98.0
507.26334	38.0
507.4252	39.0
508.44022	27.0
519.32281	22.0
520.34607	46.0
520.40057	28.0
521.37225	33.0
521.42017	91.0
521.49463	30.0
522.27075	18.0
522.34229	32.0
522.60681	138.0
523.04565	47.0
523.29407	41.0
523.32385	35.0
523.36145	36.0
523.43799	121.0
523.52545	28.0
523.5802	73.0
523.9411	43.0
524.26099	22.0
524.33606	44.0
524.43677	60.0
524.60242	18.0
525.34424	20.0
525.409	25.0
525.52399	28.0
526.41028	30.0
526.49554	38.0
527.40424	23.0
539.37122	38.0
1020.60303	25.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IZ2
PEPMASS=523.439374
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 88.1289; sirius atomic difference: 6C, 16H; buddy atomic difference: 6C, 16H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IZ2
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IZ2
SCANS=3337
ADDUCT=[M+H]+
EXACTMASS=522.43207434
FORMULA=N/A
SPLASH=splash10-0pi9-0556690000-11f325f8881cd2ac2833
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
81.07045	29.0
82.98594	48.0
83.05086	43.0
83.08566	42.0
85.10283	24.0
101.06233	31.0
101.09945	39.0
107.08134	19.0
109.10469	45.0
111.04564	70.0
111.12079	78.0
115.04076	27.0
115.61266	32.0
119.08952	35.0
121.10126	31.0
123.08199	18.0
123.1147	34.0
125.09903	60.0
125.13155	29.0
129.05403	96.0
131.08517	29.0
137.086	20.0
145.10219	46.0
147.11772	96.0
149.13309	34.0
153.09337	34.0
154.07886	26.0
155.14308	39.0
159.116	35.0
161.12912	33.0
164.15691	35.0
165.93011	20.0
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169.104	33.0
171.07657	37.0
173.13066	25.0
175.08893	23.0
175.14531	37.0
176.78624	21.0
177.12891	35.0
177.16335	38.0
178.16711	35.0
179.18382	71.0
183.1331	24.0
189.16304	52.0
190.13016	33.0
191.14159	31.0
193.15546	26.0
193.19753	26.0
195.13979	75.0
197.12207	26.0
199.11742	34.0
199.17358	33.0
199.56339	32.0
202.16661	59.0
203.14299	23.0
203.18758	47.0
207.11858	32.0
207.17287	74.0
211.07587	70.0
211.14082	30.0
218.5584	35.0
219.20045	20.0
221.15607	68.0
221.19002	54.0
223.17163	149.0
223.20934	22.0
225.18211	22.0
227.1082	17.0
227.19482	35.0
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229.16014	49.0
231.17139	31.0
234.6738	20.0
235.13249	24.0
235.17886	28.0
237.18314	87.0
239.17146	63.0
243.16206	34.0
243.22003	30.0
245.22256	26.0
247.2085	19.0
251.19876	30.0
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255.16441	29.0
258.20428	30.0
258.22852	26.0
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262.22546	33.0
263.23495	112.0
264.27414	33.0
265.22949	24.0
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268.20856	20.0
279.23895	112.0
281.23816	29.0
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289.29025	23.0
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297.26013	25.0
299.24567	43.0
301.29547	31.0
305.22443	50.0
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314.25281	48.0
314.29004	27.0
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316.22324	26.0
322.28348	41.0
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325.28302	27.0
326.28925	34.0
327.27094	23.0
328.18179	23.0
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331.25589	48.0
333.18118	17.0
334.215	31.0
336.2981	25.0
337.28537	17.0
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342.3255	20.0
343.20297	24.0
343.30612	48.0
345.28284	127.0
346.2818	27.0
347.25494	47.0
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348.25104	22.0
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363.29065	72.0
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374.30307	23.0
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377.3851	22.0
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381.30161	60.0
382.27374	21.0
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383.31311	33.0
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386.11655	19.0
389.2951	18.0
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390.349	26.0
391.29938	47.0
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392.35687	27.0
393.28262	43.0
397.29257	25.0
401.34299	55.0
404.37271	69.0
405.33728	40.0
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411.29834	30.0
416.32758	20.0
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423.40863	26.0
430.36841	29.0
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446.39584	34.0
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457.40915	45.0
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460.44235	22.0
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463.43198	27.0
465.39209	78.0
467.3812	94.0
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468.38306	23.0
468.41235	48.0
469.40582	270.0
470.40103	47.0
477.42624	18.0
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483.3848	26.0
484.38818	34.0
485.35498	31.0
485.40231	212.0
486.40091	31.0
487.41824	293.0
488.40594	74.0
488.43192	68.0
489.4317	36.0
490.41992	20.0
491.30466	22.0
500.26767	27.0
501.38608	29.0
502.38531	76.0
503.35696	33.0
503.41129	289.0
504.30386	52.0
504.41135	182.0
504.49762	28.0
505.42566	443.0
506.21191	17.0
506.42178	209.0
507.42841	38.0
508.6958	25.0
518.69061	23.0
520.29401	18.0
520.40796	107.0
521.34052	19.0
521.41724	167.0
521.57513	21.0
522.02209	18.0
522.34479	30.0
522.39276	37.0
522.46753	27.0
522.60028	83.0
523.27795	49.0
523.33563	52.0
523.39258	111.0
523.43732	299.0
523.96484	17.0
524.34857	19.0
524.45618	151.0
524.56238	17.0
524.60754	35.0
525.38379	54.0
525.427	46.0
525.46533	45.0
525.62354	31.0
526.29236	18.0
527.41821	33.0
528.38702	28.0
641.33344	35.0
847.24176	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IZ3
PEPMASS=523.439722
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 88.1292; sirius atomic difference: 6C, 16H; buddy atomic difference: 6C, 16H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IZ3
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IZ3
SCANS=3338
ADDUCT=[M+H]+
EXACTMASS=522.43242235
FORMULA=N/A
SPLASH=splash10-0ab9-1556590000-7bfb34fbb6e8c60200dd
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
87.0446	21.0
89.17658	35.0
95.08306	26.0
97.06163	38.0
97.0977	52.0
99.03888	45.0
107.08144	20.0
111.04713	26.0
111.11555	37.0
112.12161	49.0
127.11159	32.0
129.05211	45.0
129.0688	35.0
133.10123	27.0
139.11534	32.0
146.58659	33.0
147.11769	34.0
149.13606	58.0
161.13127	30.0
163.14714	33.0
165.16045	27.0
167.06027	42.0
167.10492	32.0
167.14661	50.0
169.11728	23.0
181.15825	27.0
185.01637	20.0
185.13788	37.0
188.11351	29.0
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191.18411	23.0
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195.10423	28.0
195.13943	42.0
195.16913	24.0
197.10654	44.0
203.18076	23.0
205.19742	19.0
207.1389	27.0
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220.21451	53.0
223.18861	34.0
225.19101	80.0
226.22034	30.0
232.17552	24.0
233.22842	44.0
234.04137	32.0
241.19002	32.0
246.1328	46.0
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251.18567	32.0
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262.22488	24.0
265.16296	33.0
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283.23083	17.0
287.20013	22.0
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305.24414	31.0
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310.14578	24.0
325.2868	25.0
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331.30273	32.0
333.27274	57.0
335.15073	19.0
335.255	33.0
345.26953	27.0
345.30701	21.0
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351.26959	31.0
355.28085	37.0
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361.3038	19.0
361.35001	48.0
371.19177	33.0
373.28583	27.0
375.21506	16.0
375.33347	40.0
378.38156	34.0
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382.29578	32.0
384.3045	25.0
387.3302	28.0
391.35419	40.0
395.3862	44.0
405.36758	33.0
407.32578	17.0
407.36389	17.0
415.32285	26.0
417.37238	25.0
421.32913	21.0
433.36865	26.0
445.39032	17.0
457.39789	46.0
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460.42084	30.0
467.38782	30.0
469.40109	154.0
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471.41446	23.0
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485.30478	18.0
485.36862	29.0
485.4003	35.0
486.36224	26.0
486.40564	32.0
487.22662	38.0
487.4071	109.0
488.41153	35.0
490.40576	26.0
490.43832	27.0
490.67358	17.0
501.28592	33.0
503.40659	206.0
504.40259	28.0
505.42441	282.0
506.31656	23.0
506.42505	82.0
520.27374	25.0
521.26294	31.0
521.38843	44.0
521.42035	80.0
521.55145	22.0
522.43378	60.0
522.59784	190.0
523.28021	24.0
523.3302	79.0
523.43683	61.0
523.60345	52.0
524.35004	28.0
524.42731	52.0
524.54712	37.0
524.60925	28.0
525.35504	34.0
525.43182	121.0
526.37531	19.0
527.40808	21.0
527.49622	23.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IZ4
PEPMASS=523.439916
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 88.1294; sirius atomic difference: 6C, 16H; buddy atomic difference: 6C, 16H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IZ4
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IZ4
SCANS=3339
ADDUCT=[M+H]+
EXACTMASS=522.432615587217
FORMULA=N/A
SPLASH=splash10-0mvs-3923460000-f53ee294779731e598b6
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=N/A
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
87.04459	18.0
97.10029	9.0
101.06077	18.0
109.10115	9.0
111.04245	18.0
123.11873	18.0
171.13696	9.0
223.16577	9.0
225.18547	9.0
329.28595	9.0
347.29605	18.0
469.40527	26.0
487.40381	9.0
505.42334	26.0
523.43384	18.0
523.60834	9.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IZ5
PEPMASS=523.441705
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 88.1312; sirius atomic difference: 1C, 12H, 2B, 2N, 1O); potential ISF/adduct/isotope [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IZ5
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IZ5
SCANS=3340
ADDUCT=[M+H]+
EXACTMASS=522.43440549
FORMULA=N/A
SPLASH=splash10-0zfr-0445790000-c75a2d5799d2bfca59e3
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
81.06489	33.0
87.04175	32.0
111.04316	33.0
115.03405	30.0
115.07336	39.0
119.07848	37.0
123.04071	29.0
123.08173	36.0
127.07273	32.0
127.11086	36.0
129.05048	36.0
133.10226	37.0
135.08794	29.0
135.1147	68.0
137.13416	30.0
139.07623	42.0
141.12698	45.0
145.10094	29.0
151.03307	32.0
155.17583	17.0
161.13094	57.0
163.14952	28.0
165.1584	37.0
166.13446	43.0
168.15202	19.0
173.11697	17.0
177.16655	18.0
179.14194	37.0
179.18213	73.0
181.15627	32.0
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191.14763	33.0
192.14468	38.0
197.19762	31.0
199.15053	47.0
207.17082	28.0
209.15773	24.0
209.18123	32.0
215.15221	32.0
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217.19626	40.0
219.13683	31.0
221.22589	16.0
223.17888	63.0
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241.07141	21.0
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253.15663	49.0
257.15311	24.0
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263.19855	50.0
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278.21881	28.0
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309.13721	29.0
318.3208	18.0
320.25797	30.0
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327.26389	21.0
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341.32034	27.0
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345.27637	85.0
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355.25574	27.0
357.32153	32.0
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362.27512	27.0
371.30093	37.0
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372.30646	35.0
375.32788	64.0
375.37927	19.0
377.26416	27.0
377.33936	17.0
379.28516	69.0
380.31744	17.0
383.29761	28.0
384.26425	17.0
385.30527	22.0
385.97681	20.0
387.34106	41.0
389.33051	22.0
391.26794	43.0
391.34589	66.0
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393.3732	43.0
394.22885	25.0
401.30731	49.0
401.35229	53.0
403.35706	36.0
405.28925	20.0
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405.3696	53.0
406.39316	50.0
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411.33353	27.0
413.26208	36.0
419.31979	23.0
423.41348	25.0
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425.38889	53.0
443.40277	30.0
444.4082	47.0
445.39694	30.0
447.38193	33.0
449.39236	24.0
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453.32053	21.0
459.42059	95.0
460.20926	24.0
460.42877	69.0
461.40561	29.0
462.37589	32.0
467.39175	196.0
468.39966	37.0
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469.40247	117.0
470.40781	67.0
471.42532	37.0
475.41202	23.0
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485.28793	25.0
485.39951	155.0
486.39938	27.0
487.38077	79.0
487.41556	238.0
488.42053	41.0
489.41953	29.0
490.43912	17.0
496.28433	29.0
501.41086	34.0
502.06937	23.0
502.40784	23.0
503.35928	27.0
503.40814	517.0
504.41025	318.0
505.32263	28.0
505.42242	390.0
505.47205	56.0
505.58105	19.0
506.43494	104.0
507.43753	44.0
520.40302	17.0
521.27594	31.0
521.33142	35.0
521.38586	18.0
521.4234	64.0
522.36639	43.0
522.43909	26.0
522.56354	27.0
522.60071	105.0
523.29248	29.0
523.36731	80.0
523.42273	40.0
523.612	117.0
524.33856	42.0
524.37738	30.0
524.44244	47.0
524.59772	20.0
525.38397	25.0
525.43207	74.0
526.53888	35.0
527.35382	27.0
781.50995	22.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IZ6
PEPMASS=523.862007
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 88.5515; buddy atomic difference: -13C, -25H, 1N, -4O, 10S) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IZ6
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IZ6
SCANS=3341
ADDUCT=[M+H]+
EXACTMASS=522.8547069900001
FORMULA=N/A
SPLASH=splash10-00b9-2532291110-5ecba40988116c758a4f
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
83.04846	21.0
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117.09048	85.0
121.09897	47.0
123.11514	52.0
124.0771	26.0
125.13176	32.0
133.08745	316.0
134.08646	70.0
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144.07729	95.0
146.09578	50.0
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155.09601	75.0
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166.06813	29.0
175.14665	17.0
176.10176	20.0
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178.10919	20.0
184.17334	23.0
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188.10106	56.0
189.12029	27.0
190.22269	19.0
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195.1395	35.0
197.22137	62.0
199.1196	55.0
206.22275	16.0
207.59988	16.0
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221.13535	96.0
225.17734	18.0
225.94017	24.0
231.59909	25.0
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241.23724	23.0
255.22504	22.0
261.14072	32.0
265.16257	29.0
266.17432	31.0
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273.18494	29.0
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276.15155	55.0
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349.15802	17.0
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377.21625	63.0
387.22272	33.0
393.20566	21.0
395.22873	31.0
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397.24026	21.0
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403.27942	25.0
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414.75479	84.0
415.21173	19.0
415.2547	63.0
417.25549	52.0
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420.23566	17.0
422.26855	30.0
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437.22733	38.0
448.29297	25.0
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463.26483	21.0
463.30258	66.0
463.65213	31.0
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471.33664	33.0
472.33212	29.0
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477.3652	38.0
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481.25635	29.0
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482.25397	23.0
503.35733	18.0
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504.33948	39.0
504.39764	37.0
505.36517	18.0
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510.40967	23.0
512.87134	59.0
513.14221	26.0
513.26758	39.0
513.37592	56.0
513.8407	32.0
513.88348	29.0
514.35504	22.0
515.35413	88.0
515.85284	114.0
521.29987	25.0
521.33398	75.0
521.42285	159.0
521.89697	29.0
522.33252	21.0
522.37769	24.0
522.41333	42.0
522.60156	89.0
523.31976	194.0
523.59717	33.0
523.86652	168.0
524.35162	123.0
524.42676	19.0
525.29755	40.0
525.33569	32.0
525.42914	22.0
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526.3429	571.0
526.4339	45.0
526.47742	21.0
526.80341	45.0
526.84406	178.0
527.35583	87.0
527.43921	54.0
529.37744	40.0
541.50275	22.0
542.51569	67.0
543.5213	22.0
569.25464	28.0
569.32562	28.0
570.30463	31.0
571.32434	17.0
601.25842	17.0
613.33789	140.0
614.35046	16.0
631.44293	43.0
635.37695	17.0
636.37915	20.0
646.45844	16.0
657.35986	28.0
658.37622	77.0
673.54163	20.0
677.47205	23.0
683.37164	29.0
692.38733	26.0
696.41736	38.0
701.39319	107.0
702.27539	33.0
703.39764	18.0
704.41595	21.0
721.5127	16.0
722.52631	23.0
737.51276	23.0
741.46863	18.0
745.43823	89.0
746.42236	54.0
748.42572	16.0
760.58783	17.0
761.58533	52.0
765.52472	37.0
765.56445	45.0
766.50122	24.0
784.49695	16.0
789.43927	51.0
809.55566	57.0
833.4541	56.0
853.58716	78.0
854.59985	43.0
892.65723	22.0
892.70612	27.0
897.61359	57.0
898.59882	25.0
1029.57239	17.0
1029.68933	118.0
1030.71045	76.0
1031.698	30.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IZ7
PEPMASS=523.86314
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 88.5526) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IZ7
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IZ7
SCANS=3342
ADDUCT=[M+H]+
EXACTMASS=522.85584024
FORMULA=N/A
SPLASH=splash10-00b9-2321290000-0e9c750079e9805e5a05
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
80.05422	31.0
85.10144	68.0
87.04474	36.0
89.05956	327.0
90.06251	31.0
92.06739	24.0
95.08208	29.0
97.10056	46.0
99.10894	32.0
99.42312	18.0
101.06026	52.0
102.06854	34.0
111.11395	24.0
117.09238	70.0
122.08805	26.0
124.07981	30.0
128.14896	32.0
131.0704	41.0
133.08517	225.0
134.08829	56.0
139.14511	37.0
144.07689	89.0
144.57846	25.0
146.08925	26.0
147.11365	24.0
155.07185	25.0
158.09407	20.0
165.08955	45.0
166.09187	154.0
175.7643	16.0
176.10059	23.0
177.11104	205.0
178.11522	64.0
184.07123	97.0
188.10185	103.0
197.23286	30.0
199.09216	33.0
199.12396	82.0
209.13385	20.0
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210.11789	100.0
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214.13506	32.0
221.13882	81.0
221.6349	16.0
232.13078	64.0
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240.11935	36.0
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243.15482	39.0
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252.17062	37.0
254.1427	52.0
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261.25992	26.0
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276.15457	53.0
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282.29706	20.0
285.26373	31.0
286.21613	31.0
286.29208	32.0
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298.16113	22.0
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321.34241	33.0
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345.17065	21.0
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350.20151	21.0
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352.25317	55.0
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370.74246	18.0
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377.20364	19.0
395.724	25.0
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415.80585	27.0
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526.34082	967.0
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567.29626	19.0
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616.46405	31.0
633.43146	18.0
634.45349	21.0
652.42291	18.0
657.33588	24.0
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657.40332	27.0
658.3952	36.0
677.47156	22.0
679.40491	19.0
680.42737	17.0
701.35333	18.0
701.40765	47.0
721.53094	25.0
722.52618	36.0
740.46545	24.0
745.40399	68.0
746.45294	29.0
761.58759	18.0
765.49567	40.0
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770.54144	19.0
777.97235	26.0
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790.47345	24.0
809.57843	77.0
810.54828	41.0
833.49469	33.0
834.47644	26.0
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853.58618	25.0
854.58691	70.0
875.64148	28.0
892.12323	32.0
897.60706	47.0
898.63397	27.0
899.64258	33.0
941.63275	45.0
1029.69788	244.0
1030.70605	182.0
1031.67883	40.0
1032.6958	19.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IZ8
PEPMASS=524.394674
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=36.6667
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 89.0842; sirius atomic difference: 4C, 8H, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IZ8
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IZ8
SCANS=3343
ADDUCT=[M+H]+
EXACTMASS=523.38737377809
FORMULA=N/A
SPLASH=splash10-00ds-4981200000-998ea4cafbfeafa92d50
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
55.05503	2066.3
56.7451	1391.3
67.05485	2983.6
69.07044	1987.8
71.6599	1484.9
73.39082	1706.9
79.05482	4078.8
81.07059	4625.4
91.05473	3372.0
92.58039	6373.3
92.58667	4159.0
93.07052	13579.0
95.08571	3981.7
105.06989	1979.3
107.08553	7009.2
109.10146	4078.0
119.08571	4774.8
121.06517	3103.5
121.10094	4538.5
125.70502	1739.0
126.15115	1741.8
131.08516	3079.3
133.10141	2416.3
135.08009	8786.7
135.11679	3878.0
137.09601	2357.6
143.07024	3943.6
145.10107	2712.2
149.09615	6252.3
153.09094	10501.4
155.82675	2191.4
163.14769	15808.2
167.10634	7711.1
187.14827	8804.6
205.15875	16393.7
223.16914	42094.3
224.17331	3707.3
249.18471	31115.8
250.18822	4008.3
267.19516	3707.6
301.28906	3639.5
313.21704	2834.6
329.28421	5589.5
331.22568	2140.0
347.293	2956.5
453.33871	2038.5
471.34631	4498.9
489.35693	14624.0
490.35867	3706.2
507.37106	2196.2
525.37982	2669.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IZ9
PEPMASS=524.424036
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 89.1135; sirius atomic difference: -2C, 7H, 11N, -3O; buddy atomic difference: 12C, 11H, 1N) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IZ9
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IZ9
SCANS=3344
ADDUCT=[M+H]+
EXACTMASS=523.41673641
FORMULA=N/A
SPLASH=splash10-0adi-0332390000-ee9c70ef34fc5ceca1b4
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
109.07662	36.0
109.09796	22.0
114.06477	31.0
125.13052	33.0
127.11386	34.0
131.09035	40.0
135.11583	34.0
148.1172	36.0
152.99689	45.0
156.01257	32.0
161.09499	18.0
161.1272	18.0
162.52835	39.0
165.12958	89.0
167.10194	32.0
172.99126	23.0
175.10582	38.0
175.13898	33.0
179.14191	21.0
179.17812	22.0
185.15634	20.0
195.10083	43.0
197.12897	33.0
203.01997	32.0
206.01669	31.0
209.15402	28.0
217.11665	37.0
221.17639	31.0
222.61465	39.0
235.16966	32.0
237.18365	19.0
242.17157	59.0
247.11024	18.0
247.20801	25.0
249.10968	32.0
249.25943	21.0
251.1931	20.0
263.40137	34.0
265.21863	37.0
269.99039	29.0
272.25354	18.0
281.24295	16.0
298.34619	33.0
313.28409	22.0
319.26144	20.0
321.2164	47.0
329.27899	34.0
330.23593	21.0
331.27374	21.0
347.30017	27.0
357.28003	36.0
359.32135	20.0
371.28989	27.0
387.32288	72.0
389.34357	31.0
391.35275	64.0
392.41211	23.0
396.74274	42.0
406.33282	30.0
406.38297	29.0
410.26352	24.0
412.36136	32.0
427.27328	23.0
442.41614	21.0
443.31238	29.0
462.46783	37.0
465.33514	38.0
466.7468	58.0
469.40234	40.0
470.40265	55.0
471.40564	22.0
483.34628	33.0
485.37421	29.0
485.40775	40.0
487.31628	34.0
487.42099	39.0
488.41086	18.0
489.43491	47.0
494.35034	31.0
503.41052	61.0
504.40146	22.0
505.31665	25.0
505.35333	41.0
505.42365	161.0
506.41666	81.0
507.41895	125.0
508.40817	27.0
509.14246	26.0
521.36285	42.0
521.40808	32.0
521.46832	23.0
521.96313	16.0
522.38568	48.0
522.60278	166.0
523.20264	33.0
523.24896	32.0
523.34979	35.0
523.42981	43.0
523.59521	132.0
524.28552	23.0
524.40399	22.0
524.63202	16.0
525.21582	31.0
525.31183	16.0
525.35645	45.0
525.40967	105.0
526.29156	16.0
526.43158	102.0
526.54291	29.0
527.19031	24.0
527.24762	20.0
527.43756	93.0
528.36395	30.0
END IONS

BEGIN IONS
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DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IZB
PEPMASS=525.318665
CHARGE=1
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FILENAME=C26_library_final.mzXML
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
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LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IZB
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IZB
SCANS=3346
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FORMULA=N/A
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END IONS

BEGIN IONS
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FILENAME=C26_library_final.mzXML
SEQ=*..*
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ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
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SPECTRUMID=GNPS2LIB00000009IZC
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IZC
SCANS=3347
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MS2_EXPLAINED_INTENSITY=N/A
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1243.8656	24.0
1501.68896	27.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IZD
PEPMASS=525.362593
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 90.0521; sirius atomic difference: 1C, 6H, 4N, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IZD
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IZD
SCANS=3348
ADDUCT=[M+H]+
EXACTMASS=524.35529318
FORMULA=N/A
SPLASH=splash10-004i-0569360000-29ecda89e57d1cb0b588
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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1158.28723	24.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IZE
PEPMASS=525.362539
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 90.052; sirius atomic difference: 10H, 5O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IZE
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IZE
SCANS=3349
ADDUCT=[M+H]+
EXACTMASS=524.35523879
FORMULA=N/A
SPLASH=splash10-056r-1968340000-26b6699ca27dd137ddbc
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
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PEPMASS=525.365855
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 90.0554; buddy atomic difference: 1C, 6H, 4N, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IZF
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IZF
SCANS=3350
ADDUCT=[M+H]+
EXACTMASS=524.35855531
FORMULA=N/A
SPLASH=splash10-00b9-0977350000-b7952c573586cc33f1f2
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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902.00476	21.0
END IONS

BEGIN IONS
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PEPMASS=525.377127
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 90.0666; sirius atomic difference: 4C, 10H, 2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IZG
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IZG
SCANS=3351
ADDUCT=[M+H]+
EXACTMASS=524.36982743
FORMULA=N/A
SPLASH=splash10-0abi-0896650000-2c27d5222385cae795ba
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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1965.33508	20.0
1998.95142	20.0
2003.03333	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IZH
PEPMASS=526.269836
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 90.9593; buddy atomic difference: 6C, -7H, 3N, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IZH
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IZH
SCANS=3352
ADDUCT=[M+H]+
EXACTMASS=525.262536425781
FORMULA=N/A
SPLASH=splash10-066r-0023983320-06c4fafcdec16b1d0857
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
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153.21634	8.6
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184.17731	4.7
185.15379	37.2
186.42453	41.2
187.14285	7.8
188.24208	23.9
189.24467	12.2
192.22479	3.3
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194.15253	27.7
195.0939	21.5
197.25314	40.2
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199.24524	43.6
200.3681	74.5
201.19469	70.3
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204.17273	59.1
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210.10464	6.6
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223.25693	27.8
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225.23615	25.9
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229.3349	25.4
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276.37408	37.0
277.22278	25.4
278.24146	65.8
279.36334	63.7
280.18896	180.7
281.22382	29.5
282.30246	25.2
283.40497	29.1
284.21429	87.1
285.11237	36.5
286.25629	98.2
287.03931	48.5
288.20413	17.4
289.17255	31.4
290.26233	10.9
291.06714	2.5
292.2478	26.2
293.06543	32.7
294.21225	46.4
295.22913	30.4
296.24249	40.1
297.19797	42.5
298.30511	65.0
299.22791	15.1
300.34875	24.3
301.3302	32.7
302.40881	42.0
303.32703	16.9
304.40973	15.1
305.28949	39.8
306.28296	112.4
307.22662	61.9
308.18726	36.2
309.26978	5.4
310.21054	45.8
311.20886	4.5
312.2298	49.5
313.23511	65.0
314.28174	37.4
315.17609	81.6
316.27667	22.9
317.2243	49.5
318.23962	50.2
319.23328	22.5
320.24237	5.8
321.33038	23.2
322.2027	33.5
323.26465	99.0
324.31616	89.8
325.22552	137.1
326.28732	113.2
327.21893	73.1
328.18716	15.4
329.28442	56.3
331.26791	21.8
333.39368	55.3
334.28937	108.7
335.31296	161.8
336.15723	51.9
337.45123	19.5
338.25192	21.2
339.35803	49.9
340.41525	50.9
341.23859	21.6
342.62048	22.8
343.27658	215.4
344.29773	146.2
345.33575	63.4
346.42889	28.6
347.29187	94.7
348.63379	26.7
349.29031	11.2
350.22012	23.2
351.30969	257.8
352.22818	83.7
353.28848	37.8
354.28857	85.0
355.28189	51.8
356.43188	83.9
357.28784	83.7
358.29901	31.2
359.23099	22.4
360.08051	23.2
361.1781	47.7
362.29791	27.0
363.6756	58.7
364.43463	43.0
365.2724	26.9
366.37549	76.8
367.36172	55.4
368.59924	87.3
369.33258	118.4
370.28256	52.2
371.36346	184.2
372.27289	15.8
373.31421	9.5
374.15015	13.5
375.11511	30.8
376.13953	37.6
377.3331	59.2
378.24915	120.0
379.07373	70.1
380.10516	115.4
381.341	67.3
382.41315	48.4
383.29297	29.0
384.2713	57.6
385.36658	90.7
386.19983	29.1
387.43457	25.9
388.20209	9.2
389.20154	43.2
390.2373	55.2
391.55444	67.2
392.27405	18.0
393.33167	27.2
394.5022	65.1
395.57416	231.7
396.56158	62.4
397.26721	190.6
398.23132	172.6
399.26892	176.5
400.22101	107.6
401.31995	36.1
402.31543	36.2
403.32037	76.7
404.32855	44.6
405.2406	46.8
406.1767	75.7
407.02948	46.9
408.13324	145.3
409.22028	85.6
410.42413	74.6
411.42017	164.8
412.51123	211.7
413.33734	355.8
414.23376	82.7
415.2959	84.3
416.04517	12.8
417.54034	198.6
418.97266	347.8
420.16174	109.9
421.27289	43.2
422.25592	23.7
423.07233	33.6
424.40576	53.1
425.43024	165.0
426.32404	164.2
427.26233	169.2
428.33099	89.6
429.508	129.2
430.22815	30.1
431.37689	77.3
432.24353	26.1
433.16565	68.5
434.21057	83.2
435.09332	219.9
436.27386	136.0
437.31976	118.5
438.33826	172.5
439.16235	152.9
440.34003	332.1
441.42743	114.9
442.61084	141.2
443.50879	82.0
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445.38275	70.6
446.46057	131.7
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448.59595	63.9
449.47351	400.6
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451.5246	135.4
452.50037	106.3
453.36407	130.5
454.40875	211.9
455.44116	112.5
456.34418	47.7
457.66125	77.2
458.58246	88.6
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460.67029	576.3
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463.14105	119.0
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465.06573	74.7
466.18378	129.7
467.27435	123.3
468.61432	157.3
469.59753	125.7
470.39935	81.2
471.27313	54.6
472.18677	90.1
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473.97852	181.7
475.41864	223.1
476.4436	87.8
477.35638	157.3
478.2572	70.8
479.19904	107.3
480.08392	369.0
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481.89337	97.8
482.50964	227.8
483.3855	124.8
484.59973	252.0
485.61304	159.3
486.54156	108.8
487.37769	57.4
488.49091	126.5
489.55768	197.5
490.47986	278.5
491.35535	157.7
492.32745	161.4
493.51422	203.0
494.6059	415.7
495.51135	275.7
496.5116	109.5
497.51404	271.7
498.37421	256.3
499.46948	169.8
500.5423	47.8
501.30334	38.3
502.52887	355.5
503.49146	980.7
504.53156	685.2
505.50928	127.9
506.29834	139.5
507.65955	999.3
508.51202	1568.6
509.341	1001.1
510.4848	416.3
511.5144	505.2
512.44086	304.4
513.70142	389.6
514.86182	177.8
516.18384	580.3
517.08527	2356.6
517.89478	985.7
519.31018	77.5
520.5155	21.0
523.87823	29.7
525.79944	124.6
527.01349	94.5
527.68494	9.2
529.54156	3.3
530.42792	39.3
531.4549	9.6
532.36688	17.1
533.46509	3.0
534.48975	17.4
535.55237	34.8
536.32172	39.2
537.38812	20.5
538.41779	32.9
540.24628	33.5
542.38324	62.1
543.64215	123.0
544.677	69.9
545.58911	46.7
547.41156	61.3
548.38287	20.1
549.57886	59.0
550.56616	54.6
551.33868	29.2
553.31921	34.5
554.38678	6.7
555.48718	24.2
556.34711	33.8
557.24646	37.7
558.41351	49.9
559.4881	3.8
560.47882	24.0
561.35962	6.6
562.39301	115.5
563.38635	45.1
564.17896	21.2
565.49115	62.0
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567.44275	33.0
568.65845	112.8
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570.46436	44.3
571.22418	11.9
573.64624	10.6
574.46228	23.3
576.58368	11.2
577.31219	3.6
579.45642	51.1
580.30225	22.6
581.31561	53.9
583.31189	11.8
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588.09851	47.1
588.88843	4.2
589.80804	17.6
590.46954	13.1
591.39221	41.3
592.56799	75.4
593.45154	92.6
594.53888	105.4
595.4632	41.5
596.99915	86.1
598.51306	5.2
599.66394	17.4
600.48523	9.2
601.53784	96.9
602.40631	28.5
603.53204	54.6
604.42615	20.8
605.41833	59.2
606.49072	81.9
607.51758	120.8
608.50018	132.1
609.59015	87.4
610.7063	29.0
611.80701	27.0
612.47504	18.7
614.63861	10.5
615.49512	80.9
616.64978	122.3
617.58026	8.7
618.85724	110.1
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620.25995	30.0
621.3927	19.8
622.21844	50.0
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625.57104	9.4
626.69855	57.4
627.50677	82.2
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630.35999	27.2
632.14655	73.4
633.27631	48.5
634.46759	89.8
635.48694	18.3
636.41168	25.6
637.46344	63.9
638.41742	32.0
639.39032	43.9
641.40631	580.2
642.37048	168.0
643.68518	79.4
645.89923	17.7
646.578	10.6
648.68402	68.4
649.64331	139.6
650.52368	55.2
651.45813	14.9
652.55841	200.6
653.51678	533.3
654.49158	374.1
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656.64282	94.0
657.4798	117.6
658.6297	131.9
659.36823	29.0
660.40167	64.9
661.43799	48.5
662.51575	22.4
663.39069	28.7
664.62262	48.5
665.73907	46.5
666.93597	58.5
667.57233	44.3
668.44946	32.1
671.66278	50.5
672.63324	25.1
673.3717	21.3
675.26404	99.5
676.4281	82.8
677.24579	63.0
678.4762	27.1
679.92908	34.0
680.92505	75.3
681.81866	29.2
682.8443	27.4
683.66522	59.2
685.69019	42.3
686.37079	71.4
687.4317	56.6
688.5343	32.7
689.67834	26.5
690.53857	19.1
691.4743	19.0
692.44116	70.1
693.46991	99.0
694.74408	110.5
695.40216	27.0
696.19012	68.8
697.01422	53.2
698.89917	39.4
700.73297	59.1
701.37335	8.1
702.40131	95.5
703.36951	125.6
704.74084	24.6
705.39233	255.6
706.52222	151.4
707.51471	143.5
708.6416	95.7
709.59412	32.8
710.67981	48.0
711.58771	57.6
712.49261	176.5
713.46033	116.9
714.60474	29.0
715.72302	69.5
716.40674	3.6
717.52191	26.8
718.67548	25.9
719.9306	37.4
720.60028	52.5
721.40161	10.3
722.4436	20.8
723.59631	98.1
724.44232	20.4
725.6391	118.6
726.52075	65.7
727.57495	44.5
728.67053	40.7
729.57745	58.0
730.64868	76.2
731.68781	49.1
732.62347	153.5
733.48944	201.1
734.57178	76.8
735.79388	71.5
736.79401	56.9
737.79443	30.6
738.6225	20.2
739.81146	19.3
740.45551	24.5
741.396	47.1
742.59991	12.2
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744.61163	3.4
745.5979	10.0
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747.62817	34.6
748.5127	40.5
749.48804	31.2
750.39355	46.3
751.39203	41.9
754.00427	39.9
754.70929	7.0
755.48566	283.8
756.52722	27.2
757.60876	8.5
758.73206	6.3
759.55182	3.5
760.62048	24.6
761.3678	11.7
762.59082	11.7
763.53784	31.4
764.54553	6.2
765.7254	23.3
766.64709	65.5
767.63098	121.0
768.96582	7.3
770.88208	74.2
772.44427	477.1
773.50262	278.4
774.37054	21.5
775.36157	63.6
776.44934	46.4
777.56525	27.6
778.63812	4.7
780.64484	72.5
781.49231	19.9
782.64862	18.3
784.39624	513.0
785.55511	230.5
786.57074	35.2
787.59418	41.7
788.63257	20.2
789.61151	54.9
790.5799	101.4
791.7804	88.2
792.74445	42.4
793.57935	38.8
794.66858	21.3
795.76788	11.3
796.526	5.5
797.61115	31.7
801.625	63.5
802.60339	19.3
804.68207	53.0
805.52533	48.6
806.5354	116.1
807.62177	135.8
808.57074	97.5
809.51123	27.0
810.64288	103.7
811.41785	5.8
812.77509	20.0
813.67639	5.3
815.7179	6.3
816.5191	14.6
817.86316	32.2
818.5824	176.5
819.56909	103.7
820.48804	51.6
821.51758	85.4
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825.60419	64.4
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829.60144	8.4
830.69196	7.3
831.61365	13.7
832.49371	3.9
835.04279	35.6
836.60596	47.7
837.55756	49.2
838.49524	9.5
839.65326	8.4
840.51984	11.7
841.6134	15.6
843.24292	3.5
846.34406	38.4
847.64221	33.2
848.76648	46.8
849.66302	42.8
850.99335	111.5
852.60223	25.6
853.80823	29.8
854.46997	3.6
857.82867	30.6
858.43921	31.9
859.5506	19.8
860.93604	35.0
861.62439	32.8
863.69598	56.3
864.79553	37.0
865.62402	47.3
866.60181	24.3
867.47736	40.4
868.64825	35.5
870.93243	8.5
872.69568	18.6
875.6402	17.1
876.56134	28.5
877.70807	33.9
878.67804	32.9
879.56799	18.6
880.54395	58.9
885.57544	194.7
886.63733	58.4
887.56189	60.2
888.6402	38.8
889.59747	22.6
892.06274	20.3
893.66162	16.7
894.64923	25.5
896.99963	36.2
897.61719	142.4
898.66986	84.7
899.88983	27.0
901.63275	23.8
902.81647	18.6
903.88354	97.0
904.64868	127.2
905.58221	233.8
906.64093	81.8
908.60632	11.1
910.73334	5.0
911.55096	16.7
912.62122	5.4
917.39313	5.2
918.54175	49.3
919.5683	76.0
920.67151	14.2
921.60571	32.0
922.547	38.4
923.54681	23.4
924.63629	19.1
927.57605	33.0
935.66034	3.7
936.75958	24.0
937.70105	8.6
939.27087	72.7
947.66882	26.4
948.61243	21.7
949.63666	2.8
952.54419	48.9
960.77429	22.7
961.66809	21.7
962.58478	22.3
966.24249	9.2
967.54346	10.2
969.58905	41.1
970.46655	3.6
973.70056	14.4
974.4007	15.2
975.62964	14.1
976.70465	5.3
979.71991	17.2
980.56482	7.6
983.63116	14.7
1011.18115	26.9
1028.08972	41.4
1029.27087	11.0
1030.59009	33.4
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IZI
PEPMASS=526.316341
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 91.0058; sirius atomic difference: -1C, 1H, 5N, 2O; buddy atomic difference: 5C, 1H, 1N, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IZI
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IZI
SCANS=3353
ADDUCT=[M+H]+
EXACTMASS=525.30904106
FORMULA=N/A
SPLASH=splash10-002f-0549570000-252889b26e141269dd55
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
85.10107	24.0
86.09949	20.0
93.07086	18.0
95.04964	24.0
99.08204	25.0
104.07141	52.0
107.08419	23.0
109.09927	17.0
116.04945	28.0
116.08016	31.0
118.00295	16.0
118.08511	26.0
123.1148	29.0
124.99921	26.0
126.10186	14.0
129.05937	69.0
133.10207	21.0
137.13989	31.0
142.0298	70.0
143.07603	26.0
145.12454	28.0
147.11197	29.0
149.09587	22.0
151.07016	27.0
151.11334	24.0
153.09294	32.0
153.13026	29.0
156.10672	14.0
157.06601	28.0
157.11847	37.0
159.12019	23.0
163.14787	25.0
173.02376	38.0
175.11534	18.0
175.15401	45.0
177.16565	28.0
177.92308	33.0
178.13316	13.0
179.14594	29.0
180.05965	19.0
180.15154	24.0
182.12914	40.0
183.12155	22.0
184.0775	139.0
185.07927	21.0
187.1187	29.0
187.14986	51.0
189.16621	15.0
191.14357	19.0
191.17932	29.0
193.12099	41.0
193.18816	22.0
199.14714	15.0
203.18427	13.0
205.13255	26.0
205.19342	54.0
207.21667	21.0
209.12994	25.0
209.15251	19.0
209.19113	21.0
210.97716	19.0
211.14851	22.0
215.04408	23.0
215.1817	60.0
221.09834	30.0
221.14772	25.0
223.16885	48.0
224.17931	47.0
225.2892	16.0
227.19862	34.0
229.06729	16.0
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231.21489	26.0
235.20255	24.0
237.15991	21.0
241.20552	27.0
246.02211	27.0
248.24727	11.0
251.20323	58.0
255.17075	21.0
257.21423	13.0
260.11783	21.0
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261.224	22.0
263.22864	16.0
270.29181	30.0
272.17136	34.0
273.21448	20.0
278.15186	13.0
279.20581	29.0
279.28314	26.0
281.10651	11.0
285.05829	19.0
285.28195	51.0
289.18793	16.0
290.20273	24.0
293.20053	36.0
293.25262	23.0
295.2301	31.0
297.11353	25.0
304.15543	50.0
304.30713	21.0
306.15326	25.0
309.25323	13.0
313.24911	21.0
316.20267	28.0
317.65125	28.0
318.21417	19.0
318.28653	19.0
319.26987	46.0
321.22809	21.0
322.28769	21.0
324.17227	14.0
326.20621	24.0
329.28241	26.0
330.1604	16.0
331.16022	24.0
331.25967	34.0
332.23401	23.0
333.18741	30.0
336.22751	19.0
337.27905	16.0
339.29114	14.0
340.23328	21.0
340.30267	11.0
341.21378	18.0
341.24802	37.0
341.30856	898.0
342.30585	153.0
342.82928	12.0
343.31128	15.0
344.48956	14.0
345.17819	22.0
345.2811	16.0
346.25107	18.0
347.29349	23.0
348.30963	23.0
348.91431	19.0
349.27039	19.0
349.30408	20.0
353.24902	25.0
354.30954	26.0
356.31274	13.0
357.25714	19.0
359.26285	23.0
359.29755	21.0
365.31732	26.0
367.26917	18.0
368.26654	26.0
371.24249	20.0
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BEGIN IONS
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END IONS

BEGIN IONS
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INCHIAUX=N/A
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END IONS

BEGIN IONS
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480.27777	150.0
480.33514	74.0
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487.29645	68.0
496.2236	112.0
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514.31836	16.0
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525.31543	40.0
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526.16901	148.0
526.4054	122.0
527.10022	36.0
527.24609	148.0
527.27216	164.0
527.59613	46.0
528.26678	298.0
529.29352	214.0
529.31543	44.0
530.1073	34.0
530.38336	50.0
561.39874	16.0
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604.55359	16.0
643.62427	16.0
645.42053	16.0
646.72205	106.0
711.65143	16.0
851.78632	18.0
885.18359	16.0
908.30011	16.0
947.24341	16.0
1147.37402	16.0
1150.61816	16.0
1168.73169	16.0
1221.84436	16.0
1447.1908	16.0
1498.84363	16.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IZM
PEPMASS=530.325842
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 95.0153; sirius atomic difference: 3C, 1H, 3N, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IZM
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IZM
SCANS=3357
ADDUCT=[M+H]+
EXACTMASS=529.31854155
FORMULA=N/A
SPLASH=splash10-003r-0324390000-e0f853b5192a9804b6fc
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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104.05313	16.0
104.10572	16.0
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114.06607	31.0
117.07079	31.0
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119.08775	29.0
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167.09015	17.0
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182.79601	24.0
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184.08328	40.0
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216.11179	20.0
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223.17233	75.0
223.20549	20.0
228.082	17.0
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387.44278	21.0
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404.10654	35.0
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430.38367	29.0
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502.26175	29.0
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512.31348	74.0
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515.38452	17.0
520.34985	36.0
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524.23792	23.0
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527.31598	51.0
527.38971	18.0
527.43097	22.0
527.87909	28.0
528.27936	18.0
528.32166	94.0
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529.25476	88.0
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529.34143	75.0
529.43707	13.0
530.1814	19.0
530.32617	299.0
531.16333	26.0
531.25476	17.0
531.32837	283.0
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532.27942	38.0
532.33508	90.0
532.38123	107.0
532.95294	19.0
533.26862	19.0
533.30011	45.0
533.37762	25.0
534.21973	31.0
534.34558	53.0
534.43494	13.0
535.2392	12.0
535.43304	15.0
536.23883	11.0
541.28143	18.0
548.34528	25.0
563.33331	24.0
577.30878	21.0
578.23956	11.0
600.37006	33.0
642.51465	13.0
730.34619	15.0
789.52448	15.0
810.37604	17.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IZN
PEPMASS=531.405439
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 96.0949; sirius atomic difference: 7C, 12H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IZN
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IZN
SCANS=3358
ADDUCT=[M+H]+
EXACTMASS=530.398139093956
FORMULA=N/A
SPLASH=splash10-000b-2942000000-d3c600150f8e2bfc2320
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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79.05453	5335.9
80.39433	1852.1
80.93726	2016.3
81.07004	30862.6
83.04935	7412.8
83.08559	11149.3
85.0648	13432.4
85.10133	7884.7
93.06983	12937.8
95.08561	37500.2
97.06479	8490.8
97.10123	48302.3
99.08037	3335.1
99.55762	2102.3
105.0005	65408.0
105.07021	7318.7
107.08541	13766.8
109.06458	4856.5
109.1013	18177.3
111.11685	33426.3
115.11155	4817.9
119.08546	13747.0
121.10111	28616.7
123.01123	3447.4
123.08069	5161.2
123.11669	15267.6
125.09616	10470.9
127.07533	61965.3
133.10126	15828.0
135.08066	3549.7
135.11716	8183.0
135.21729	2059.0
136.36404	2001.3
137.09627	3057.8
137.13243	32210.0
139.10083	2153.8
139.10262	1260.6
139.11171	66727.5
141.12709	13521.5
145.1012	3587.5
147.11729	9489.9
149.13275	6769.3
150.37239	1941.0
151.1123	2414.9
151.14842	7286.2
155.10713	2303.9
157.12248	26819.3
159.11693	4224.7
161.13261	13284.5
163.14859	8161.8
165.16391	7748.2
167.14351	5176.7
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175.14833	17762.5
177.1642	4794.5
179.14398	3686.0
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185.13383	2965.6
187.14911	4397.0
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195.13802	6831.6
203.12762	33134.6
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207.1741	29593.4
209.15424	2775.0
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221.15384	16816.8
221.19003	2991.4
223.16885	10981.5
229.19577	7906.0
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235.16977	4094.4
245.19032	4205.5
245.19994	2940.0
245.22665	37713.9
247.09633	6519.9
247.20627	10465.2
248.10027	7295.6
249.0071	2218.6
249.10283	5316.0
249.14827	3598.5
260.13773	2503.4
261.22101	21078.3
263.23709	66843.4
263.26404	3763.9
273.19284	2036.1
273.22174	8218.5
278.1492	2582.4
279.15106	2241.7
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291.23218	8876.5
302.14651	3858.2
303.15347	4178.6
319.15491	3734.0
319.26401	12945.2
320.15833	6529.8
321.15942	4960.0
321.55893	2247.2
329.28452	9746.2
333.2796	7671.6
338.16681	5023.7
339.17224	4214.6
343.26382	7151.7
345.20895	4976.2
347.29453	88049.5
361.27332	20567.8
371.22528	2610.7
372.22635	6616.4
373.22775	12365.7
445.33179	7903.8
463.34302	6473.8
531.36938	34680.1
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IZO
PEPMASS=531.515686
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 96.2052; buddy atomic difference: 10C, 24H, -3O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IZO
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IZO
SCANS=3359
ADDUCT=[M+H]+
EXACTMASS=530.508386035156
FORMULA=N/A
SPLASH=splash10-0fk9-0012889310-57a54c88e58a4c6c2eff
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
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152.19539	13.8
153.10501	10.9
155.19257	21.6
156.33087	26.4
157.07536	67.3
158.15257	117.8
159.20253	76.2
160.17664	72.9
161.10847	52.1
163.10886	16.7
164.18134	3.1
165.2337	25.8
166.08286	29.1
166.99063	4.9
168.29692	4.2
169.19699	30.5
170.26129	118.9
171.15778	130.6
172.15192	43.6
173.16884	143.2
174.16769	83.7
175.09737	1482.7
176.17545	63.4
177.16808	78.0
178.14223	44.2
179.14331	28.8
180.1152	22.3
181.1517	79.8
182.02582	31.7
183.16769	141.3
184.03075	20.4
185.18977	74.2
186.18338	49.5
187.15768	286.2
188.17287	85.4
189.11433	32.3
190.14832	34.8
191.25296	12.0
193.017	5.6
194.13802	44.1
195.13634	101.1
196.18683	77.5
197.239	119.9
198.11249	62.2
199.13329	151.2
200.1906	120.1
201.09271	335.9
202.14769	71.5
203.0788	472.6
204.09312	309.8
205.14606	152.8
206.13155	136.7
207.08047	99.0
208.18433	33.5
209.15457	99.0
210.15765	23.0
211.1557	40.8
212.16066	108.0
213.1933	164.1
214.15575	90.3
215.21298	266.0
216.22586	240.1
217.20946	114.3
218.20612	111.9
219.15149	352.7
220.17978	30.8
221.35558	64.5
222.18454	26.5
223.18253	59.9
224.14107	77.0
225.09473	101.1
226.15482	119.2
227.42439	180.3
228.28464	59.1
229.16467	99.1
230.24536	211.8
231.11807	63.8
232.12686	114.6
233.16663	306.2
234.2244	224.7
235.17459	138.1
236.17612	45.5
237.15324	95.8
238.14795	60.5
239.23274	96.2
240.19353	147.8
241.23257	47.0
242.1557	696.9
243.18277	270.3
244.22063	204.4
245.20258	309.0
246.19077	452.4
247.22888	417.5
248.32346	175.3
249.15146	358.8
250.123	67.0
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253.16443	115.5
254.25537	155.9
255.2485	132.8
256.15121	162.3
257.10898	251.3
258.20807	202.8
259.20496	93.1
260.20251	387.3
261.1792	413.2
262.25717	254.8
263.09418	269.8
264.23749	35.8
265.22726	51.2
266.34	68.1
267.16681	145.6
268.3576	107.3
269.22321	120.7
270.07812	176.3
271.00793	345.9
272.17236	384.9
273.15787	292.1
274.241	309.7
275.16974	38.6
276.09064	372.5
277.15167	177.8
278.15204	61.5
279.14035	92.7
280.3956	280.1
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282.25165	188.6
283.37997	362.2
284.24219	224.2
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286.22461	132.7
287.18286	213.3
288.22421	752.8
289.25256	484.4
290.16138	982.4
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292.05957	68.5
293.23627	212.4
294.27179	157.4
295.35968	75.8
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297.00137	118.5
298.20203	275.1
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322.37158	160.4
323.13776	190.6
324.27548	257.4
325.34692	81.8
326.36975	120.8
327.44122	266.3
328.40643	311.4
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330.37378	270.6
331.40234	297.3
332.2244	148.8
333.25357	704.3
334.14667	113.0
335.01123	52.7
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339.35089	417.1
340.3006	329.3
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342.20306	366.2
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344.26575	167.5
345.34277	368.7
346.31226	113.0
347.29742	251.7
348.27356	153.1
349.32257	238.3
350.22974	813.3
351.25961	257.3
352.22018	324.5
353.25391	286.5
354.31415	101.2
355.35004	134.0
356.2868	235.1
357.30014	305.6
358.2641	416.3
359.29993	328.1
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361.24667	377.9
362.27637	298.4
363.4996	275.8
364.18283	87.8
365.32483	119.5
366.18533	100.4
367.38358	261.9
368.55634	99.8
369.33905	457.0
370.32269	136.9
371.22131	409.4
372.38324	351.9
373.43237	330.1
374.31213	385.0
375.26477	244.2
376.18442	306.7
377.21399	277.5
378.47742	208.6
379.33203	227.5
380.19397	123.6
381.28094	246.8
382.22076	141.4
383.31839	343.0
384.33792	280.5
385.32608	391.7
386.34943	422.0
387.11157	304.1
388.27945	403.4
389.43372	405.0
390.3689	188.9
391.48682	304.5
392.323	318.2
393.22498	236.7
394.38666	330.6
395.30634	402.6
396.33533	243.4
397.47644	282.1
398.40051	375.1
399.42462	534.8
400.41815	618.0
401.37695	398.3
402.55371	557.0
403.19	478.8
404.65192	2009.0
405.35541	1615.7
406.92084	719.8
407.73285	84.4
408.96381	356.8
410.22327	332.5
411.08966	236.5
411.91772	190.4
412.91254	428.0
413.633	121.0
414.49561	543.5
415.37524	388.0
416.297	479.5
417.34094	1271.9
418.57867	2190.4
419.32092	1922.5
420.39203	720.7
421.25452	599.7
422.02081	334.6
423.1073	375.1
424.07806	742.1
424.91077	1533.1
426.00281	537.8
427.19873	639.4
428.37415	629.6
429.63525	1302.6
430.56299	2256.0
431.46185	1054.3
432.39374	717.3
433.38928	683.8
434.27429	479.5
435.35175	232.5
436.43524	779.2
437.54834	603.1
438.4538	501.9
439.4079	493.5
440.41541	776.4
441.52191	419.0
442.22925	338.0
443.44263	374.4
444.43427	613.1
445.49994	1076.7
446.37238	698.3
447.57336	1789.2
448.42566	590.5
449.45972	761.5
450.42902	788.7
451.48877	346.9
452.409	377.3
453.37726	436.5
454.41339	2450.4
455.31433	656.6
456.28845	533.9
457.40222	435.8
458.47748	1090.7
459.55817	1020.1
460.3822	604.5
461.44403	971.7
462.25647	329.8
463.12616	377.2
464.15179	508.9
464.96448	348.9
466.08856	632.7
466.97345	779.7
468.01166	720.9
469.11102	808.8
470.23181	597.4
471.33844	747.7
472.45435	658.5
473.44067	905.7
474.50122	718.3
475.37152	1050.5
476.34814	432.5
477.18732	482.9
478.15607	616.7
479.27472	841.2
480.48413	313.8
481.51172	499.5
482.58032	606.8
483.60297	524.3
484.40814	672.5
485.47626	618.0
486.44128	1181.2
487.41022	1927.6
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489.16486	679.8
490.03131	1447.2
490.9223	6328.0
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495.26263	1294.4
496.58893	4067.1
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499.15735	870.8
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501.13239	978.9
502.04553	1310.7
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504.26471	1548.1
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506.30707	1553.9
507.49042	1273.5
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509.53046	1683.7
510.54266	2142.0
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512.35846	796.8
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514.33746	5667.4
515.36658	3629.3
516.54962	2547.2
517.54114	2974.0
518.65356	2175.8
519.86786	4303.3
520.81317	2180.6
521.60321	1986.4
522.65027	7677.1
523.42548	7899.1
524.25977	1128.5
525.35095	484.6
526.11169	121.2
527.42096	34.3
528.25757	49.7
531.86658	120.8
532.91888	42.9
536.61951	98.2
537.41541	89.4
538.69116	100.3
539.38678	182.0
540.6214	414.5
541.47955	375.1
542.39685	513.6
543.51532	277.9
544.29126	79.8
545.47662	1555.8
546.44958	281.2
547.31549	346.6
548.34955	1546.5
549.40063	852.6
550.42084	1230.5
551.41388	558.5
552.46277	402.2
553.66156	163.1
554.65454	406.6
555.49634	431.9
556.46875	240.5
558.14062	1240.3
559.22565	530.9
560.18158	459.9
561.23468	714.5
562.14325	630.2
563.21149	349.1
564.29608	254.1
565.40314	619.1
566.27014	244.3
567.3288	660.5
568.2655	362.2
569.20361	230.5
570.51233	884.3
571.37616	338.9
572.28687	283.1
573.24695	570.9
574.40216	274.6
575.45428	450.8
576.39374	599.6
577.45447	408.7
578.37805	630.0
579.5022	485.9
580.25757	206.6
581.24811	555.8
582.18866	186.6
583.22681	522.0
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585.10321	684.5
586.26843	264.9
587.46893	431.3
588.48816	474.1
589.5719	653.4
590.45715	291.1
591.3136	386.6
592.60626	550.1
593.50525	425.7
594.53467	311.6
595.78442	958.9
596.71741	892.8
597.81659	121.4
598.64679	212.7
599.58331	393.8
600.62823	714.3
601.43231	826.5
602.50653	687.5
603.43665	1027.6
604.49036	671.7
605.68494	655.4
607.01666	986.1
608.08936	493.4
609.74017	2285.8
610.49268	1956.1
611.54016	642.6
612.40613	200.8
613.4118	475.6
614.58655	452.6
615.60248	299.0
616.4798	526.1
617.5976	557.8
618.42438	1649.9
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622.05737	4710.1
622.89954	1630.6
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624.27515	609.6
624.89532	159.7
625.55634	696.7
626.7807	519.8
627.58142	1357.2
628.39056	248.6
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630.37274	348.3
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632.50446	421.1
633.70679	943.7
634.52545	197.6
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636.43481	1153.2
637.41339	422.3
638.3996	397.6
639.63977	305.8
640.57544	427.1
641.591	528.2
642.3855	568.8
643.35345	910.4
644.35199	398.3
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646.43103	1153.3
647.54437	798.6
648.58838	537.5
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650.57263	763.7
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655.81677	2061.0
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657.37286	258.4
658.4682	631.3
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660.47546	452.5
661.50867	545.5
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663.53754	376.0
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666.60553	964.7
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676.62292	2562.8
677.58276	1021.9
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680.28235	647.0
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682.57257	552.7
683.53296	529.6
684.58667	584.6
685.55786	270.7
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687.47632	461.4
688.44037	317.2
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690.59357	647.3
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693.71289	259.0
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695.56219	324.4
696.55829	448.3
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699.41504	213.5
700.62152	334.8
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702.60938	595.4
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705.44556	473.2
706.4696	337.8
707.5752	397.3
708.52496	264.6
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710.49158	279.9
711.40967	1338.4
712.47455	1652.2
713.40265	1400.7
714.44476	1190.9
715.50153	747.1
716.35474	270.6
717.51801	517.8
718.41504	417.4
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720.44391	313.6
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722.63379	537.5
723.57007	614.2
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725.43097	649.0
726.55164	303.0
727.57471	312.0
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729.42523	227.3
730.55255	193.2
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732.51721	697.4
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734.3045	357.2
735.1701	503.0
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740.11108	810.1
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744.64032	227.0
745.63257	246.9
746.44604	205.5
747.56305	1629.5
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750.5318	184.0
751.47839	242.4
752.5036	380.6
753.5321	178.4
754.67102	262.4
755.5755	367.9
756.6037	312.4
757.45978	305.7
758.43457	503.9
759.4967	236.2
760.60651	321.6
761.47003	204.5
762.47699	60.1
763.39148	222.2
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765.51355	316.5
766.48181	298.4
767.52679	81.1
768.60358	37.3
769.33514	43.6
770.25824	207.7
771.46082	157.6
772.5188	67.4
773.52386	105.7
774.46295	212.1
775.41718	145.1
776.51648	124.1
777.69861	336.7
778.5752	404.8
779.46252	424.1
780.49615	246.0
781.46826	225.6
782.53473	141.2
783.45215	170.2
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785.55835	286.6
787.2536	550.8
788.37628	368.1
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790.38348	61.8
791.45483	115.5
792.47241	143.9
793.46021	103.3
794.52997	171.4
795.4444	125.8
796.39661	50.0
797.54669	171.9
798.4306	147.0
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800.50006	224.3
801.44708	459.5
802.43115	612.8
803.45984	421.0
804.51428	362.1
805.47894	333.4
806.36005	213.9
807.50464	179.6
808.48999	80.4
809.65302	85.8
810.68829	190.0
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812.74835	149.6
813.50415	106.2
814.45465	80.0
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816.50018	100.1
817.46899	211.7
818.48334	439.3
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820.5387	248.9
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825.41797	39.9
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830.57416	216.7
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832.46545	108.3
833.51343	136.3
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838.46802	172.5
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840.53046	64.7
841.50702	79.7
842.59045	61.8
843.51654	68.1
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846.38855	126.6
847.65039	715.3
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850.52515	247.6
851.5058	97.2
852.44501	69.0
853.34753	52.1
854.54999	98.4
855.6051	97.4
856.52271	45.2
857.60529	86.3
858.46313	961.4
859.49921	1089.3
860.48248	1573.9
861.5473	894.4
862.5329	166.6
863.46869	146.3
864.58783	221.0
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866.82367	50.3
867.52777	32.2
868.74768	28.1
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870.47272	126.9
871.47247	114.2
872.54858	128.3
873.70514	138.5
874.60388	300.8
875.54553	536.8
876.49988	506.4
877.42401	510.4
878.34534	127.5
879.30878	78.2
880.68787	101.0
881.62317	35.6
882.5694	74.6
883.54865	41.5
884.54199	59.8
886.3681	155.0
887.48236	272.3
888.62952	346.0
889.44891	389.1
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891.64905	23.7
892.54236	79.2
893.59851	126.2
894.54694	429.9
895.64746	70.7
896.59448	69.1
897.84204	78.8
898.54584	78.7
899.38123	43.1
900.62817	149.0
901.40521	55.7
902.2973	17.9
903.53094	95.4
904.71979	46.2
905.61121	103.0
906.68732	115.1
907.66333	190.6
908.78857	31.8
909.80157	142.4
910.7641	161.4
911.46698	42.0
912.56946	256.7
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914.56848	91.8
915.46545	283.1
916.4649	248.6
917.44714	567.4
918.48102	492.9
919.51038	225.4
920.43707	60.1
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924.55072	42.7
925.51697	4.0
927.388	77.0
928.55084	88.9
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930.51697	39.5
931.78516	67.8
932.54089	227.9
933.41534	150.1
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935.57733	171.9
936.55554	178.0
937.61816	98.2
938.75336	42.3
939.83954	12.1
942.53979	57.1
943.60553	29.5
945.23126	33.2
946.46021	12.7
948.1496	101.5
949.48779	112.5
950.49731	218.3
951.49982	511.5
952.31256	52.3
953.41754	41.3
955.47101	30.2
956.5423	16.1
957.61035	41.0
958.45099	10.5
959.61865	7.8
960.55414	13.9
961.65887	77.3
962.42688	41.1
963.67639	91.1
964.63312	97.7
965.46942	85.4
966.65125	12.3
967.5376	33.8
968.71313	29.4
971.3399	23.3
972.62079	20.3
973.3678	37.5
974.60785	34.5
975.73248	60.7
976.61212	39.4
977.60773	31.4
978.74133	59.7
979.68921	35.3
980.47229	64.0
982.70575	19.9
983.51898	40.7
984.55176	8.4
985.56128	36.0
986.52979	26.1
987.16516	8.4
988.61609	12.5
990.77393	54.0
991.55426	11.6
992.43445	30.3
993.11505	23.3
995.76703	5.2
997.61371	8.5
1000.52228	8.9
1003.22534	37.3
1004.44342	30.3
1006.78906	18.3
1008.61017	20.4
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1014.51837	14.3
1016.52356	18.7
1020.51862	32.8
1022.78638	29.3
1024.67529	10.3
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1027.26965	5.5
1029.63184	14.5
1032.6333	31.4
1033.52539	13.4
1034.43323	9.0
1035.79932	5.5
1036.56714	7.4
1037.57471	24.7
1038.66516	52.7
1039.51672	5.0
1040.79236	16.5
1041.57214	29.8
1042.64417	79.6
1043.53809	30.7
1047.60059	41.0
1049.35278	12.8
1050.03723	26.1
1051.93701	18.0
1052.54773	24.1
1053.75891	9.8
1056.34998	71.3
1058.35229	52.9
1060.97327	12.4
1062.73999	14.6
1063.80188	19.3
1064.70532	20.9
1065.62207	14.9
1075.83093	39.7
1076.88171	13.1
1082.52368	7.0
1083.65527	22.6
1084.38477	16.4
1086.46045	24.8
1087.76746	16.1
1088.5249	21.0
1092.94751	6.6
1093.828	3.4
1099.67102	36.3
1116.60913	29.8
1118.35815	15.8
1120.45862	18.7
1121.38965	9.7
1132.61243	15.6
1135.76819	9.5
1138.40735	15.1
1139.44507	8.3
1145.86072	7.4
1148.77173	21.0
1150.43713	39.7
1151.54822	13.0
1156.79175	10.7
1158.60352	3.9
1159.677	24.7
1165.60229	27.1
1167.8136	15.6
1189.02539	11.3
1202.77661	13.8
1206.82239	8.2
1207.73083	18.9
1208.53723	14.9
1211.9469	20.5
1225.60486	18.2
1234.71545	19.1
1236.63623	10.3
1239.84143	4.2
1248.46448	9.2
1252.73059	14.6
1264.70105	7.8
1266.24939	10.8
1269.6355	13.2
1273.60303	17.0
1277.77368	61.2
1279.8573	9.8
1285.65295	17.1
1301.97876	3.6
1312.96484	33.6
1326.89917	10.9
1327.78247	11.2
1348.86975	20.5
1399.03906	27.9
1452.69495	17.1
1453.74585	13.2
1479.78613	9.7
1487.6178	26.5
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IZP
PEPMASS=532.293201
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 96.9827) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IZP
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IZP
SCANS=3360
ADDUCT=[M+H]+
EXACTMASS=531.28590063
FORMULA=N/A
SPLASH=splash10-01ti-1797410000-c08383f1dac9c5339243
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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55.99724	176.0
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60.65336	248.0
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76.45192	284.0
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85.05098	256.0
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87.38751	248.0
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93.07441	460.0
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93.20805	232.0
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97.0704	256.0
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100.0416	208.0
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101.0741	196.0
102.05768	192.0
105.07253	200.0
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114.74253	232.0
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120.08446	248.0
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121.53661	224.0
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127.03192	232.0
127.09017	212.0
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127.54772	104.0
127.59711	120.0
128.01993	560.0
128.06682	112.0
129.07204	288.0
129.10646	480.0
129.15787	164.0
129.69382	232.0
130.28078	104.0
130.58043	240.0
131.08745	352.0
131.10567	208.0
131.9263	220.0
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133.1093	484.0
134.19395	344.0
134.63643	140.0
135.08656	228.0
135.12207	268.0
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1958.19434	140.0
1962.37488	272.0
1976.75452	204.0
1990.78748	180.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IZQ
PEPMASS=533.305115
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 97.9946) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IZQ
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IZQ
SCANS=3361
ADDUCT=[M+H]+
EXACTMASS=532.297814746094
FORMULA=N/A
SPLASH=splash10-00lr-0123590000-778fd2f6c74a0ab7d9b1
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap Velos
IONIZATION=ESI
CHROMATOGRAPHY=LC
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99.06731	13.7
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111.17715	12.0
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119.1408	7.6
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122.19511	4.4
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125.00922	17.2
127.17889	5.6
128.01767	3.0
130.30009	11.9
133.7643	3.9
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137.08295	56.5
139.13843	19.1
142.21472	3.0
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147.13074	29.4
148.09061	4.7
149.1265	21.6
150.3773	5.0
151.06439	21.0
152.07178	4.7
153.07852	19.3
153.96533	11.4
155.1701	35.1
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157.1355	18.0
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162.05014	12.0
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165.1853	33.5
166.04311	4.4
167.2188	17.5
169.1781	21.9
170.08623	12.8
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173.12701	9.8
177.11955	16.7
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183.1828	41.1
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185.08157	11.8
186.12387	4.5
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189.04352	15.5
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200.36844	12.8
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272.00092	6.2
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290.15268	18.5
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300.34375	17.9
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305.35361	34.6
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456.53497	73.2
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458.31149	29.7
459.29117	149.5
460.15683	11.7
461.20953	57.8
463.00833	5.4
464.6214	5.9
466.36252	4.8
467.46173	17.5
469.56409	57.3
470.3168	11.5
471.41275	146.6
472.67499	26.7
473.3114	381.1
474.26608	40.9
475.25589	322.1
475.98416	4.1
477.27658	41.7
477.9512	6.5
478.58286	24.8
479.43451	32.2
480.5878	18.7
482.21228	54.7
483.09995	7.4
485.4437	23.1
487.28857	154.5
488.67401	58.9
489.39301	134.6
491.28265	85.8
495.40253	7.7
496.41455	33.8
497.34518	121.2
498.33942	221.6
499.26123	22.5
499.95764	5.8
501.50305	62.1
503.19022	91.7
504.72955	4.7
505.39377	39.0
506.51907	21.2
507.60922	3.0
515.27716	1753.7
516.29877	525.1
517.08661	41.3
517.90692	21.7
521.84296	96.4
524.81067	803.1
525.70825	32.9
527.35889	5.9
529.69611	10.2
532.40302	1084.3
533.34119	1909.8
534.44513	96.2
535.33905	17.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IZR
PEPMASS=533.31
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 97.9995; sirius atomic difference: -2H, 6N, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IZR
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IZR
SCANS=3362
ADDUCT=[M+H]+
EXACTMASS=532.3027
FORMULA=N/A
SPLASH=splash10-0159-0234690000-4fb2fb0da977ef88d4c4
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap Velos
IONIZATION=ESI
CHROMATOGRAPHY=LC
97.15908	4.1
99.23587	6.8
106.93463	3.1
109.15025	19.6
111.15001	21.7
112.09934	5.3
113.14865	28.9
115.17347	10.4
119.33717	8.4
120.09856	4.0
121.19993	18.7
123.14877	53.7
124.2433	14.5
125.15889	36.5
126.19711	11.3
129.08092	5.6
130.05615	11.8
131.0591	23.0
135.09155	47.0
136.04831	2.9
137.17323	34.4
138.21365	16.8
139.11601	17.5
140.19638	6.3
141.14612	5.8
142.01869	17.5
143.12598	8.4
144.10646	9.1
145.17169	6.9
147.2037	19.4
149.05806	51.1
150.17104	7.7
151.03543	27.9
152.19308	22.2
153.119	25.1
154.13438	17.8
155.06035	48.4
156.11334	6.7
157.11847	47.8
158.0347	10.5
159.35066	18.6
160.18018	18.8
161.14758	31.5
162.17975	17.0
163.17422	21.5
164.25409	3.2
165.20007	38.1
166.20847	16.8
167.14563	60.0
168.17529	5.7
169.21063	38.4
170.22406	4.8
171.14178	28.6
171.8322	5.1
173.13142	15.8
175.22356	17.5
177.16385	53.9
178.15466	19.1
179.12091	28.8
180.06378	14.7
181.13272	58.0
183.12169	21.5
184.12939	14.5
185.06503	28.2
186.09967	40.8
187.32135	12.9
188.20364	4.0
189.20505	17.4
190.85034	14.2
192.10468	7.4
193.24866	17.5
194.07964	42.6
195.125	51.5
195.99484	21.4
197.18294	35.4
199.18916	8.1
200.47324	12.6
201.22702	14.1
203.33881	23.1
204.18091	3.4
205.38611	27.3
206.11914	6.5
207.1008	13.2
207.71851	27.4
209.14124	39.0
210.19516	5.6
211.21838	47.4
212.11752	6.2
213.06882	21.6
214.18021	23.3
215.07687	12.9
216.24008	7.8
217.19687	17.0
218.16631	11.0
219.03986	38.4
220.15747	9.0
221.19507	20.4
222.10782	4.0
223.19034	36.6
225.16248	23.3
226.08157	5.3
227.20096	37.0
228.11026	7.6
229.29599	26.0
231.27359	14.4
233.16006	37.3
235.21466	21.2
237.18121	15.4
239.27103	23.9
241.1532	57.2
243.2525	17.7
245.18497	27.5
246.25842	17.0
247.13971	21.8
249.22629	35.9
250.202	8.6
251.36533	24.3
253.24454	63.2
254.22351	52.6
255.228	56.3
256.38113	7.9
257.21939	52.1
258.2753	9.2
259.19598	35.1
260.22363	13.6
261.17471	16.3
262.28943	7.6
263.19971	29.2
265.22845	41.0
266.26019	12.5
267.28342	34.9
268.04254	16.5
269.18076	29.9
271.21231	67.1
272.42337	26.5
273.40897	69.3
274.12772	6.3
275.16306	59.7
276.4729	12.9
277.17709	34.7
279.16229	21.9
280.19604	15.5
281.23804	11.4
282.98331	32.0
284.05206	37.9
285.04376	57.2
286.27832	77.0
287.23425	31.5
288.32959	6.9
289.21811	74.0
290.25153	29.4
291.24716	23.3
293.21396	31.3
295.2478	42.7
296.26346	23.5
297.28812	18.5
298.23013	4.7
299.17746	49.2
300.21777	112.0
301.20529	29.0
302.16446	44.5
303.16025	40.9
304.44153	32.4
305.21851	41.3
306.22345	14.1
307.2301	45.5
308.27563	3.7
309.16599	17.8
310.42645	28.3
311.23959	37.7
313.16602	50.4
314.24518	9.3
315.23553	21.0
317.37054	50.2
319.07053	47.4
320.23752	5.0
321.06125	38.9
322.43628	8.2
323.41025	6.6
324.20209	4.7
325.15002	48.3
326.11111	15.7
327.23843	89.9
328.23721	91.8
329.28516	81.7
330.17712	25.7
331.22641	49.9
333.17096	32.7
335.31143	41.7
336.181	20.9
337.78632	14.3
339.34109	10.2
340.19843	4.8
341.30713	13.8
341.95743	6.6
343.24112	168.1
344.46304	49.3
345.28259	90.8
346.34845	42.6
347.29523	71.3
349.28571	46.6
350.22491	10.8
351.23889	59.9
353.31851	35.8
357.33856	48.7
359.14896	63.5
360.22263	105.0
361.41354	109.1
362.48737	66.4
363.31201	27.2
364.87354	20.1
365.57919	22.5
366.31009	6.8
367.22418	38.4
368.35214	10.3
369.35785	85.1
370.15366	10.6
371.22391	39.9
373.13696	36.3
373.82349	15.4
374.43475	10.2
375.35626	64.6
376.41461	13.6
377.3385	26.9
379.3064	25.2
380.31216	25.9
381.25101	16.4
382.06873	12.2
383.45584	20.5
385.35703	28.3
386.27548	44.1
387.2995	51.7
388.28445	11.5
389.30112	53.3
391.30869	48.7
393.2887	16.1
394.67203	5.0
395.30881	7.5
398.32199	19.5
399.36526	28.3
400.16168	8.3
401.24463	82.0
403.12271	427.4
403.80588	15.6
405.44046	26.0
406.49454	6.4
407.24176	5.9
408.31055	4.5
410.36264	25.2
411.42542	9.4
412.11307	4.9
413.22736	27.9
414.37668	19.9
415.48633	48.8
416.37988	4.6
417.3811	50.3
419.22348	139.9
421.23099	55.4
422.29865	12.4
423.49429	19.7
427.58981	55.9
428.3537	14.8
429.32346	53.6
431.37466	34.3
433.26413	127.0
434.30188	24.2
435.17041	67.7
437.49014	5.2
438.45352	9.6
439.38019	44.2
440.33777	9.3
441.32672	11.2
443.41501	6.9
444.33157	16.6
445.36206	225.6
447.35977	50.4
451.39679	46.9
452.24081	5.9
453.59564	3.3
455.46234	62.9
456.28198	174.0
457.38385	115.5
458.39041	35.1
459.42505	76.6
460.11151	7.3
461.48416	21.4
465.08798	6.6
469.4559	87.4
470.3443	97.4
471.47372	107.5
473.23141	579.4
474.41061	53.2
475.3374	267.8
476.47165	6.6
477.33063	7.8
478.56061	21.2
480.2178	25.1
481.46649	22.9
482.53653	33.6
485.50708	9.8
486.23148	16.1
487.41284	201.3
488.22922	30.8
489.39917	98.1
490.31781	21.7
491.27008	27.9
493.34161	12.9
496.40714	6.1
497.41818	224.5
498.3157	390.0
499.2009	19.1
501.38162	34.8
502.92722	68.5
503.66779	14.9
505.1701	60.3
506.53018	12.1
512.37415	26.0
513.4082	10.7
515.32037	1714.8
516.39215	872.0
518.48932	5.2
521.92792	203.6
524.79474	709.4
525.45215	107.7
527.31854	18.1
532.48108	694.3
533.37634	1487.6
534.26959	49.5
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IZS
PEPMASS=533.30603
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 97.9955) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IZS
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IZS
SCANS=3363
ADDUCT=[M+H]+
EXACTMASS=532.298730273438
FORMULA=N/A
SPLASH=splash10-01c0-0345980000-45a975094ed2b04bf78d
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap Velos
IONIZATION=ESI
CHROMATOGRAPHY=LC
99.35953	10.5
101.07098	3.1
109.08675	2.9
111.15874	20.0
113.12172	47.4
114.04979	22.8
115.06149	13.9
117.22293	5.7
119.11333	5.1
121.2337	8.1
123.07809	67.7
124.10817	6.3
125.01594	11.6
127.11024	8.3
128.17513	25.0
129.12053	5.1
130.0321	7.2
132.24133	6.4
133.12155	4.5
136.17978	9.5
137.11082	53.7
138.14168	14.9
139.46164	13.5
141.06367	12.6
143.13791	20.5
145.19394	5.0
146.17442	13.1
149.06502	14.7
150.19278	19.6
151.15581	19.6
154.12735	28.2
155.01996	42.8
156.21143	16.6
157.03835	26.9
158.37616	26.7
159.10265	25.5
161.09683	12.2
163.26456	22.4
165.10805	12.7
166.20654	3.0
167.04706	49.4
168.14603	22.2
169.10208	77.2
170.04915	8.0
171.16718	33.4
172.13309	9.3
173.09927	12.2
174.40746	13.1
175.16208	19.4
177.2619	20.1
179.17549	37.6
180.18497	12.5
181.11172	54.1
183.30038	20.0
183.95587	8.2
185.1031	33.2
187.19693	9.9
187.91931	6.9
190.203	20.0
191.14151	36.2
193.1277	10.8
195.18976	66.3
196.14297	42.7
197.16081	52.6
197.95288	4.5
199.11697	20.4
200.14799	15.3
201.23779	13.1
202.94376	19.3
204.10986	11.3
205.0899	9.8
205.91515	4.5
207.0925	7.1
209.27116	11.5
211.05911	39.2
212.01065	14.0
213.14175	60.7
214.40176	2.9
215.2347	33.1
217.2403	5.9
219.30833	27.3
221.29678	17.2
223.17319	16.1
225.14658	41.1
226.31284	5.7
227.18695	52.5
228.24701	9.5
229.19318	26.1
231.12152	20.2
232.34039	9.9
233.04639	8.7
235.23666	25.2
236.77957	30.1
238.25497	23.1
239.15201	13.6
240.1145	15.0
241.04987	22.1
242.40164	17.5
243.24435	5.2
244.37155	13.6
245.17017	63.3
247.20883	25.6
249.15002	32.8
251.30246	39.3
253.17963	52.7
255.1741	131.5
256.17606	45.8
257.20261	43.7
258.17868	9.8
259.15329	33.4
260.30801	26.4
261.24463	27.4
262.58554	11.6
263.3244	35.6
265.13837	8.4
266.45233	15.0
267.22125	41.5
268.09714	22.6
269.15048	32.0
270.34976	2.9
271.17288	63.3
272.27246	4.6
273.26172	46.9
275.18655	24.9
276.39728	7.6
277.17899	26.4
278.59253	3.8
279.38202	26.8
281.17148	44.8
285.09348	42.8
286.25967	29.8
287.13699	75.5
288.15146	10.3
289.11542	45.4
290.16849	47.7
291.16064	33.1
293.1889	3.3
294.2283	14.0
295.15152	27.8
297.18518	26.0
298.18942	26.9
299.26727	21.8
300.16516	44.9
301.29535	20.9
303.0972	101.3
305.17432	32.1
306.14996	6.1
307.36597	32.8
308.19537	12.8
309.17014	76.7
311.20941	31.8
312.29901	8.6
313.20001	13.2
314.20581	46.9
315.11945	2.5
316.32111	7.0
317.30072	61.6
318.01172	17.2
319.19415	22.7
320.35742	66.0
321.38409	48.4
323.20691	33.9
325.22003	40.8
326.31	34.3
327.25763	27.1
328.39047	43.9
329.28146	98.5
330.21506	36.5
331.21753	46.6
332.24078	23.6
333.29907	20.8
334.17984	22.4
335.21664	2.3
336.25302	10.8
337.14609	33.2
338.25085	12.2
338.93594	3.5
341.17703	33.8
342.18732	17.7
343.11832	93.3
344.91571	95.6
346.18243	11.3
347.28793	60.1
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349.22501	50.1
353.13498	5.3
355.32635	36.1
356.20459	18.9
357.16446	54.0
358.89618	71.9
360.19397	97.3
361.18286	68.0
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364.50574	22.9
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366.30634	19.4
367.31369	14.4
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386.21628	64.0
387.30243	74.5
388.35992	11.4
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391.29919	28.2
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395.3587	38.5
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401.12219	66.7
402.49725	67.0
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418.17761	12.8
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428.67496	25.9
429.3244	27.0
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434.48846	27.4
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439.02179	63.1
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447.3588	7.6
448.29343	7.0
449.09851	14.4
451.08929	22.5
452.6756	29.2
455.29327	31.1
456.25525	68.7
457.41913	91.4
458.68732	73.7
459.33997	128.7
461.31339	27.1
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465.32864	13.1
468.50833	7.6
469.75128	90.9
470.5506	65.5
471.35471	135.1
472.22983	10.0
473.27942	312.9
474.32297	94.7
475.24139	189.9
477.49136	8.2
478.40842	7.1
479.35089	24.7
480.3331	36.4
481.68826	7.9
482.57376	35.3
484.32599	19.7
485.41043	10.7
487.39236	69.5
488.42468	45.6
489.32147	111.8
489.94058	8.3
491.2912	34.1
491.96735	29.0
497.25449	160.7
498.32376	316.8
499.34314	20.1
501.21179	40.0
503.33655	20.8
505.33844	40.1
515.20068	958.5
516.25909	684.9
516.98645	20.3
518.40686	25.4
522.0061	105.3
524.81281	992.4
532.4541	261.1
533.31091	699.3
534.44952	91.6
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IZT
PEPMASS=533.306274
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 97.9958) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IZT
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IZT
SCANS=3364
ADDUCT=[M+H]+
EXACTMASS=532.298974414063
FORMULA=N/A
SPLASH=splash10-01c0-0245970000-711b8aef78ca14cbccf6
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap Velos
IONIZATION=ESI
CHROMATOGRAPHY=LC
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97.44446	3.9
107.96497	3.1
109.10368	3.5
111.15247	23.7
112.13168	3.3
113.136	8.6
114.04359	36.4
115.11147	7.1
119.13788	12.9
120.13606	15.5
121.06007	54.6
122.05453	6.9
123.14035	47.7
124.05645	31.2
125.05132	25.5
126.0039	9.8
127.24217	12.5
131.22913	11.9
133.06744	6.9
134.15758	23.5
135.1275	3.3
137.03726	39.0
138.06902	14.7
139.07887	41.0
140.14655	25.0
141.06952	2.8
142.34758	10.6
143.22269	22.2
144.13281	4.1
147.1107	5.0
148.17255	4.7
149.09204	8.1
150.1102	9.3
151.1817	48.3
153.11526	25.4
154.11945	6.5
155.3029	28.0
156.23691	19.9
157.11163	58.2
158.12347	6.6
161.24178	7.2
163.15579	9.3
163.91632	5.5
165.19403	4.4
167.15074	6.2
169.06772	74.8
170.01816	7.4
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173.20782	13.3
174.26941	5.4
175.28479	8.3
177.2899	7.3
178.07686	12.3
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180.06778	6.5
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182.14497	10.2
183.13547	37.4
184.0419	13.6
185.25691	8.5
187.11082	13.0
188.11063	18.5
190.1976	6.5
193.17029	18.3
194.07097	8.9
195.26659	31.2
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198.09048	8.2
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200.26746	13.7
201.11411	50.7
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224.13672	13.6
225.16931	19.1
227.14902	49.1
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230.29446	7.9
231.42105	29.9
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244.11438	4.2
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252.11938	24.1
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254.19305	24.9
255.22253	67.4
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257.27344	31.2
258.19424	3.4
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260.66153	15.1
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264.04633	7.2
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266.18793	18.5
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269.12949	81.3
270.06223	19.7
271.10028	52.5
272.30307	8.3
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275.20544	5.7
276.10471	12.2
277.21823	32.9
279.25793	36.5
280.20853	24.4
281.19193	26.1
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283.14227	13.9
284.45224	16.3
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286.16553	16.8
286.99667	14.4
288.30521	16.1
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290.45572	12.6
291.07983	10.4
293.2746	33.2
294.34671	24.0
295.46902	59.5
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297.17654	33.9
299.11029	24.2
300.33932	8.6
301.08444	52.4
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304.03644	3.3
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308.15906	3.5
309.31827	46.8
310.47797	10.5
311.19287	18.3
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313.13651	25.4
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316.23462	36.8
317.14743	45.5
318.35812	16.2
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323.22351	29.2
324.29871	20.0
325.32513	19.0
327.26126	97.6
328.3093	59.1
329.2905	67.1
330.22342	12.3
331.33591	62.4
332.33228	2.4
333.28424	24.5
334.29828	12.7
335.17422	24.0
337.16232	55.3
339.25684	6.7
340.73581	11.4
341.48209	29.8
342.30527	16.3
343.19687	124.1
344.0184	13.6
345.13809	34.1
346.51135	20.8
347.2973	54.2
349.16306	9.4
351.25937	25.6
353.43503	20.3
355.19751	3.6
355.89352	17.7
357.10721	19.3
358.55408	25.9
359.39499	53.3
360.24026	81.7
361.23837	44.9
362.55411	14.5
363.22809	37.8
364.10867	3.5
365.47177	23.8
367.29947	15.1
369.35229	18.4
371.21014	28.6
372.38513	25.2
373.26761	62.3
374.27957	28.2
375.42743	41.5
376.25833	10.1
377.30917	34.0
378.30066	15.7
379.16922	13.5
380.3313	8.6
381.39362	12.1
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383.19427	17.6
385.54901	24.9
387.21674	61.0
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390.45514	13.5
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393.38412	22.8
394.09238	15.9
395.36383	13.5
396.16275	21.7
397.32526	23.7
398.1304	18.1
399.43326	10.2
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402.04248	15.4
403.24744	455.9
404.47592	8.9
405.37778	56.3
406.18442	7.6
407.10229	10.8
408.40088	2.1
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410.43536	10.0
411.3125	49.5
413.17303	136.5
415.35559	34.2
416.20575	12.9
417.23056	58.2
419.2449	92.0
419.96716	5.6
421.24664	38.3
422.29852	5.2
423.04999	9.1
425.45404	15.9
427.20444	11.0
428.21637	6.1
429.13571	81.9
431.50903	44.2
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433.21762	94.0
434.41586	14.3
435.20282	166.6
436.22931	12.5
438.15909	20.3
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441.0874	10.5
442.23001	12.8
443.43637	32.7
445.18381	233.5
446.37863	5.3
447.13147	6.1
448.49521	10.2
450.14087	46.6
451.06989	16.9
452.35153	6.8
454.41003	7.9
456.3334	68.3
457.35834	110.2
458.68619	32.5
459.32214	126.7
460.10034	6.3
461.39221	40.2
462.02649	19.4
462.65005	20.1
465.56802	7.0
466.23535	8.8
466.99011	30.3
468.57828	31.0
469.25815	58.2
470.37915	86.7
471.40735	100.0
473.27307	279.8
475.12747	243.0
479.24594	26.8
480.25806	30.3
481.36508	11.4
482.42664	22.0
485.49094	15.2
486.46893	14.4
487.36612	112.8
488.51193	68.8
489.4003	100.3
490.36981	13.2
495.13788	12.3
496.39468	20.0
497.2659	71.6
498.27237	224.7
499.46533	19.7
501.33939	36.4
503.02597	27.4
504.38834	7.0
505.35541	15.3
506.12274	8.9
508.79236	21.5
511.51038	23.0
515.25586	984.2
516.27203	561.6
516.96051	5.7
518.60455	12.0
521.14862	4.4
521.87012	109.3
524.86243	658.0
526.08551	35.2
528.03119	5.2
529.1026	10.2
531.07611	22.3
532.43274	318.9
533.40485	658.1
534.44318	21.5
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IZU
PEPMASS=533.306213
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 97.9957) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IZU
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IZU
SCANS=3365
ADDUCT=[M+H]+
EXACTMASS=532.298913378906
FORMULA=N/A
SPLASH=splash10-01c0-0255980000-396fef295c4af8e72fd6
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap Velos
IONIZATION=ESI
CHROMATOGRAPHY=LC
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98.28925	3.1
110.20229	7.0
111.09048	5.8
112.20654	4.9
113.14232	17.9
115.14676	27.3
116.11446	4.0
121.14262	31.2
122.01608	9.4
123.04399	54.0
124.07613	22.3
125.03252	19.0
127.11771	24.3
128.23653	3.7
128.96539	5.6
133.20074	7.4
135.19293	21.1
137.11302	20.5
139.05626	22.6
140.10925	16.4
141.07635	8.4
142.17453	5.0
145.103	11.9
147.18886	11.6
149.09149	15.1
150.12485	4.0
150.92719	34.2
152.46083	3.2
153.15518	25.0
154.24174	8.8
155.04732	19.3
156.2287	6.5
157.2003	23.4
158.50046	7.7
159.17996	6.1
160.02731	8.8
162.3161	13.5
164.35837	22.3
165.09616	42.6
166.01543	14.1
167.09198	20.7
168.1792	6.1
169.10828	35.8
170.04022	21.0
171.07025	8.0
172.44565	17.7
173.11494	13.5
175.0043	11.6
176.25867	6.2
177.15846	16.9
178.216	19.4
179.35199	22.3
180.31436	13.0
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183.17734	31.1
184.27135	14.0
185.13264	12.3
187.07204	7.7
188.25467	9.7
189.14856	38.0
191.15753	4.8
193.21774	19.0
194.11255	3.4
195.146	55.0
197.23761	53.7
198.24126	4.4
199.05588	35.7
200.18295	5.1
201.17494	13.1
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203.34073	14.6
204.13062	4.1
204.95999	19.2
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209.12805	24.2
209.97289	13.5
211.22769	39.1
212.201	22.4
213.16507	30.6
215.06839	20.8
215.84114	12.4
217.3233	4.6
219.18941	20.4
221.16692	61.6
223.133	22.2
224.06079	2.7
225.13705	18.6
226.14362	9.5
227.08984	40.8
228.16916	29.3
229.18396	17.2
230.34027	13.1
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232.22296	5.0
233.10333	38.1
234.09921	32.8
235.17514	23.2
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238.37598	5.6
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243.09387	21.4
244.05606	39.9
245.15659	55.7
246.17477	7.9
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247.98715	23.6
249.19284	16.5
250.22324	10.7
251.46259	35.3
253.189	58.8
254.40378	24.0
255.18073	61.0
256.53519	20.9
257.28558	26.3
258.12421	4.3
259.26895	33.4
261.15695	31.3
262.30795	5.1
263.25198	8.9
264.19431	21.2
265.0318	33.5
267.21234	53.4
268.14963	25.8
269.13705	55.2
270.24072	14.9
271.06635	142.3
272.26056	8.4
273.17517	38.4
274.12897	46.1
275.02631	22.1
277.21182	15.1
278.11627	18.8
279.19907	32.4
281.28552	53.1
282.62885	17.0
283.24014	39.5
284.23148	19.3
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286.09537	26.0
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288.16885	24.4
289.25208	82.5
290.03268	7.5
291.15891	52.9
293.12872	48.6
294.03519	25.3
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297.00931	8.6
298.13968	3.3
299.23877	28.6
301.07388	11.9
302.21896	19.5
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304.03098	3.9
305.16101	48.2
306.18817	6.8
307.17426	20.1
309.383	25.1
310.37997	6.5
311.30875	68.4
312.32025	14.7
313.14099	33.7
314.31097	16.8
315.04156	42.1
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317.07703	32.2
318.22223	31.1
319.22205	18.8
320.04169	5.6
321.22461	44.8
322.31119	4.6
323.22049	44.3
325.1875	31.8
326.21353	8.6
327.23859	124.3
328.34198	24.7
329.2803	79.4
330.20047	10.7
330.88696	28.3
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333.17029	52.2
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336.34528	9.5
337.23306	12.6
341.09756	61.0
342.22397	23.0
343.27927	138.1
344.24619	25.9
345.2691	113.1
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347.2973	69.1
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349.37827	47.3
353.35696	26.7
354.07812	22.8
357.12143	36.3
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360.29099	38.9
361.28717	53.7
362.42755	29.6
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373.15561	27.4
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380.14322	8.6
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385.21515	28.1
386.17459	17.1
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388.06314	22.2
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397.09836	5.1
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403.189	345.8
404.46539	22.5
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406.15497	17.9
407.2243	16.3
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412.03897	2.1
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414.39145	8.0
415.38196	17.8
416.44354	32.7
417.26944	31.3
418.21472	28.1
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423.38641	13.6
424.2944	11.1
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427.05304	14.8
428.1759	7.1
429.4032	55.1
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438.423	34.1
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441.28888	25.5
442.1088	7.9
443.35016	60.4
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446.28561	17.4
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452.30972	28.0
453.10907	1.6
455.26727	66.1
456.38431	50.6
457.31909	98.2
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462.33286	3.6
464.42352	13.7
465.53778	8.8
467.44864	4.8
469.56561	80.1
470.38394	83.9
471.41727	46.0
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473.24402	372.4
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477.18729	27.4
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482.28644	21.7
483.32556	9.3
485.27991	11.2
486.52554	19.1
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488.40784	31.3
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490.29419	21.3
491.25766	22.3
497.29385	74.1
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499.24561	14.7
500.42947	4.8
501.14297	28.0
502.95575	6.9
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515.34534	823.4
516.32092	610.0
518.35547	32.9
520.38989	32.8
521.98578	140.6
524.1889	64.2
524.91205	636.5
532.38257	322.6
533.30701	861.4
533.97278	65.4
535.03674	3.6
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IZV
PEPMASS=533.306396
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 97.9959) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IZV
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IZV
SCANS=3366
ADDUCT=[M+H]+
EXACTMASS=532.299096484375
FORMULA=N/A
SPLASH=splash10-00si-0123690000-9e317085208aceef917d
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap Velos
IONIZATION=ESI
CHROMATOGRAPHY=LC
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99.08913	5.1
110.13461	4.5
111.14249	31.7
112.04883	17.2
113.16628	22.6
114.0685	10.1
114.91727	9.2
116.0663	3.5
119.99969	3.6
121.12579	23.2
122.09243	12.0
123.07825	103.7
124.34358	26.5
125.30833	3.2
125.99956	7.2
127.07973	10.8
131.02371	5.3
131.98294	8.5
133.01381	11.4
137.05374	18.9
138.00935	15.1
139.09386	13.1
140.23537	3.0
141.11374	28.5
142.0425	19.1
144.73965	3.2
147.08745	12.9
149.09309	3.0
149.9801	10.6
151.27242	49.3
152.11856	14.9
153.06236	13.8
154.0621	5.9
155.10234	29.0
157.09329	62.2
158.24963	24.7
159.27357	7.7
160.16081	18.9
161.06432	4.3
162.27069	5.8
163.22763	12.4
165.14862	41.2
167.18642	23.1
168.10832	5.2
169.136	25.4
170.1752	13.1
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172.50873	11.8
173.12918	15.0
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178.15417	3.7
179.10794	29.3
181.16058	51.1
182.37665	32.8
183.22049	45.8
185.27371	54.7
186.09659	4.9
189.20831	10.6
191.25861	7.9
192.27332	5.4
193.10883	25.8
194.19965	38.3
195.23245	73.9
196.25836	3.7
197.13403	116.3
198.2588	5.4
200.229	3.7
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206.14688	4.4
207.56187	54.2
208.9964	72.5
210.16135	25.7
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213.15002	48.2
214.25853	15.6
215.34355	9.1
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219.05753	29.1
220.50227	17.3
221.24814	25.2
222.04532	16.0
223.03432	13.4
225.19891	14.2
226.32776	9.2
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228.31595	24.9
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231.21109	28.7
233.19672	48.6
235.17432	43.6
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240.1264	11.7
241.1933	29.2
242.4133	7.8
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252.39828	17.8
253.2872	15.3
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263.1922	8.3
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275.22769	26.5
276.29248	17.7
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287.16983	72.0
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289.23685	83.8
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317.23642	26.0
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335.32385	31.1
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337.20279	6.6
338.29407	11.8
339.27673	34.7
341.3381	13.4
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343.28821	214.1
344.17368	31.2
345.18756	26.1
346.31506	70.1
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349.07431	46.9
349.72943	18.0
351.22348	21.9
355.38708	22.0
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357.31598	36.5
358.36047	29.5
359.26544	107.2
360.31174	28.3
361.24957	58.6
361.8671	4.0
363.32535	55.9
365.18579	4.9
367.43671	55.3
368.46338	17.9
369.3541	10.6
370.96231	58.1
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373.26477	48.6
374.27594	6.0
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376.20261	21.4
377.2002	18.3
378.1489	23.1
379.14569	24.6
380.38052	12.1
381.27731	25.5
382.39133	19.7
383.49017	46.4
385.39349	57.1
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387.4274	69.9
388.27655	17.0
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391.22964	70.5
393.26627	28.8
394.2052	5.7
395.42163	3.7
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397.26627	37.9
398.25412	14.0
398.99744	18.0
400.32117	34.7
401.35999	109.1
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404.50598	11.3
405.45041	66.2
407.22461	54.9
410.38269	22.3
411.37573	13.4
412.53378	16.0
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414.13516	14.4
415.40961	40.9
417.3111	106.0
419.30362	114.3
420.46115	12.9
421.38089	61.3
422.28815	4.9
423.2204	36.2
425.47177	21.3
427.26547	51.8
428.51105	9.7
429.43134	47.9
430.12827	5.9
431.48016	22.2
432.4133	10.3
433.30606	115.3
435.12274	320.1
436.08759	40.3
437.22733	7.9
438.48804	20.1
439.43472	72.1
441.34113	29.6
442.20123	8.4
443.2944	64.3
445.14633	277.8
446.57632	10.0
447.70081	11.8
448.93283	9.5
449.84116	5.9
451.06622	7.3
452.36496	48.2
453.673	3.9
454.99164	23.5
456.25092	125.2
457.35443	103.8
458.40469	110.9
459.28723	110.3
460.04187	22.9
461.51053	57.8
462.27304	7.3
464.28549	7.1
466.34549	14.9
467.1955	13.0
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470.3074	68.7
471.37427	68.8
472.34027	44.2
473.29935	462.2
474.28156	47.9
475.31512	240.1
476.32587	6.7
477.16449	36.0
479.53928	40.4
480.85245	41.8
482.61917	30.0
483.62067	45.6
484.45914	10.6
485.52954	58.0
487.27594	121.5
488.18054	29.7
489.35196	116.8
491.26996	46.9
493.5524	22.9
495.27563	10.8
496.1824	10.4
497.35641	121.3
498.34238	348.2
499.44394	3.2
501.3678	183.5
502.23495	19.5
503.21158	64.3
505.28922	31.3
509.46396	19.3
511.55292	34.4
513.26135	18.1
514.69818	165.0
515.37903	1232.6
516.40448	982.5
517.17413	16.1
518.52203	9.3
519.95264	5.0
521.90051	59.6
524.82196	1157.7
525.60767	170.3
527.68115	130.1
528.36804	1.1
531.02094	4.3
532.58099	1075.9
533.38751	1931.3
534.30743	227.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IZW
PEPMASS=533.31
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 97.9995) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IZW
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IZW
SCANS=3367
ADDUCT=[M+H]+
EXACTMASS=532.3027
FORMULA=N/A
SPLASH=splash10-00lr-0122590000-07f0366f79110f1835b4
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap Velos
IONIZATION=ESI
CHROMATOGRAPHY=LC
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101.18838	4.7
109.40353	3.3
111.21339	15.8
112.04442	5.2
113.05835	3.6
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115.12064	24.7
117.35605	19.9
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121.13607	53.5
122.1729	9.2
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124.1034	10.6
125.11195	22.1
126.1188	10.4
127.03689	7.8
128.13168	20.8
130.19962	2.1
131.21039	10.5
132.50085	10.5
133.16998	33.7
134.0688	7.2
135.20537	12.1
136.13907	16.2
137.06409	82.5
137.98642	21.0
139.12473	60.9
141.19678	10.8
143.25626	12.9
145.66522	7.1
146.42619	3.9
147.20461	5.7
149.20375	63.8
151.04828	46.5
152.2218	19.1
153.14751	40.4
154.16827	19.6
155.24608	33.0
156.25877	11.9
157.16443	32.4
159.02258	27.8
160.27438	2.7
161.21686	39.4
163.25722	23.4
165.23465	32.7
165.85976	4.3
167.10507	44.1
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170.27151	6.8
171.16589	39.2
171.91183	16.4
173.21045	12.9
174.95197	43.9
177.2233	46.4
178.16437	21.4
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180.36652	11.9
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182.24495	31.6
183.13995	48.0
184.10291	16.8
185.20476	7.2
186.1727	5.1
187.28909	9.5
188.02838	8.5
189.06848	40.3
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192.19025	9.4
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194.55806	25.2
195.22043	75.6
196.13263	26.4
197.23888	128.1
198.06842	9.1
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201.16135	25.6
203.04291	33.8
204.17909	12.7
205.06741	5.1
207.35635	21.6
208.16238	19.3
209.22137	118.6
210.27661	7.1
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213.05788	96.6
214.1897	45.7
215.21881	60.7
216.08772	14.8
217.06445	71.9
218.01599	6.7
219.21974	56.2
220.13661	8.2
221.17029	41.2
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223.00336	33.5
224.14331	13.2
225.09659	24.3
226.3331	4.9
227.16986	105.0
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230.09393	4.7
231.077	73.3
232.29855	3.3
233.22595	87.2
234.16327	33.4
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237.4491	50.5
238.13953	4.7
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240.32867	14.4
241.20325	40.3
242.311	7.5
243.2558	29.7
244.14236	2.7
245.23087	27.1
247.16776	43.8
249.05893	85.4
250.14822	18.5
251.26572	65.9
253.17145	94.4
255.18106	188.5
256.49536	38.6
257.25394	83.6
258.1814	6.9
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260.9982	64.4
262.18893	3.5
263.2858	103.2
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266.2489	42.4
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269.22098	72.2
270.2634	18.2
271.19092	163.0
272.24191	33.1
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274.33633	15.1
275.25427	52.5
276.1319	12.6
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283.21664	38.5
284.36533	7.7
285.26517	54.4
286.17163	23.3
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293.29388	59.7
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298.21362	16.8
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306.00226	24.8
307.33777	94.0
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314.70209	28.8
316.36838	22.3
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323.31995	68.7
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325.26343	41.1
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327.15289	108.9
328.16901	60.0
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330.10312	14.4
331.31042	66.1
332.26532	45.3
333.24304	116.9
335.33566	75.3
337.20001	52.4
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344.20245	16.7
345.25955	216.7
346.22879	43.1
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351.20184	30.6
352.01163	6.7
353.28513	56.1
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355.21533	22.6
356.29379	7.3
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358.39026	52.5
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360.20007	45.4
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362.35974	87.2
363.26733	93.8
365.32553	91.3
366.28342	3.1
367.15839	39.1
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369.34238	36.5
370.66132	40.3
371.40698	115.4
372.51434	21.3
373.21033	58.9
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377.20654	236.2
379.25919	115.4
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383.3277	49.9
384.39304	43.2
385.23947	95.3
386.31241	33.9
387.28873	104.0
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390.26636	21.2
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392.15573	2.0
393.15076	43.1
395.38123	47.2
396.17529	4.1
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398.30344	22.9
399.34409	14.3
400.3996	32.4
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406.34995	26.3
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413.3118	215.3
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415.33972	60.8
416.34131	37.4
417.39661	267.5
418.27939	12.2
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423.29187	29.8
424.70139	17.4
425.43723	3.5
427.10431	45.2
428.22754	42.1
429.35614	95.3
431.16147	161.9
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432.45123	34.9
433.3132	182.2
434.71622	77.2
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437.32413	52.0
438.31607	17.1
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440.39865	31.6
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443.51709	35.7
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445.38602	503.5
446.58066	43.4
447.29398	64.2
448.37885	21.3
449.57629	86.4
450.57431	10.2
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452.1879	12.8
455.38446	79.2
456.38782	69.7
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643.98987	18.3
652.41211	5.0
704.48474	5.3
824.08679	3.9
828.67914	11.2
881.53888	17.0
917.76257	7.6
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IZX
PEPMASS=533.31
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 97.9995) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IZX
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IZX
SCANS=3368
ADDUCT=[M+H]+
EXACTMASS=532.3027
FORMULA=N/A
SPLASH=splash10-00yi-0246980000-525e0ad855ab5fd35f99
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap Velos
IONIZATION=ESI
CHROMATOGRAPHY=LC
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102.09626	5.9
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152.09021	9.9
153.08118	6.2
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156.13467	6.9
157.1507	37.7
158.06335	3.6
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161.09407	5.8
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165.19925	28.0
167.20496	9.1
168.19701	11.2
169.09592	6.3
170.19638	17.1
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184.17349	3.2
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188.80446	21.0
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193.40921	4.8
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195.14589	26.0
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199.27518	8.1
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204.19582	13.8
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208.24855	5.9
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224.11691	42.7
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226.14398	15.3
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230.15619	12.7
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235.23807	37.3
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244.39041	13.3
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247.39429	26.1
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250.96725	28.5
252.29745	24.9
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254.0451	18.5
255.19348	116.9
257.36478	21.9
258.02588	12.2
259.47272	36.5
260.21213	5.9
261.14474	15.2
262.36752	10.8
263.15887	45.4
264.19855	13.5
265.23813	60.2
266.1593	18.6
267.2132	18.0
268.22073	11.7
269.2457	56.1
271.20255	98.3
272.24719	4.8
273.47162	117.5
274.23621	2.7
275.21539	37.0
276.15555	19.1
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279.27402	4.4
280.35373	3.7
281.22354	13.6
283.14682	10.5
285.23508	65.1
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287.12939	19.9
288.21371	10.4
289.21915	94.8
290.96667	61.8
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293.17328	44.3
294.38098	13.7
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297.34106	11.8
298.25226	14.7
299.19739	16.5
300.20767	13.0
301.32138	39.7
302.45294	36.1
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303.78647	5.3
305.20215	75.7
307.19269	65.6
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309.36002	28.6
310.53461	8.0
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313.16089	28.5
314.36401	11.3
315.1897	64.1
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317.40683	61.8
318.30209	8.1
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320.30753	15.0
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323.24216	58.1
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326.12415	7.0
327.18787	52.6
328.19516	42.2
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330.73578	18.2
331.40295	63.6
332.41727	25.9
333.34503	56.9
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337.23788	27.5
341.17017	44.1
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343.26596	83.2
345.02155	148.7
346.23596	23.0
347.29147	97.6
349.27621	40.2
349.97046	4.6
351.43732	34.0
353.23386	27.1
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355.31052	10.6
357.15457	18.9
358.10587	15.2
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360.47839	100.1
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363.34058	44.5
365.3212	68.4
367.18109	9.6
368.11929	4.0
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379.3317	47.8
380.43094	12.6
381.3573	25.4
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387.14587	26.9
388.42004	14.5
389.30646	31.1
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395.32162	5.0
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397.09598	15.4
399.39603	25.3
400.44995	9.6
401.30322	61.6
402.32294	12.0
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406.2742	16.4
407.48227	20.4
409.16199	2.6
410.46152	32.8
412.09418	32.1
413.31931	25.1
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416.2059	27.4
417.34116	73.8
419.33194	114.7
421.52335	24.4
422.54535	9.1
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425.07553	9.4
427.19394	9.9
429.38531	52.6
431.47174	77.0
433.40186	103.1
434.3916	27.9
435.2207	97.7
438.45169	4.8
439.4758	27.2
440.41455	15.0
441.29407	7.1
443.17825	37.5
445.20822	247.2
445.86594	28.7
447.36795	23.5
448.60028	17.6
449.37946	12.9
451.33621	107.1
452.45023	15.0
454.91406	9.9
456.26517	96.4
457.40085	39.2
459.28943	105.4
461.12122	28.6
463.29285	10.8
466.61633	4.2
467.57205	20.9
468.28006	12.7
469.45703	24.1
470.54471	17.3
471.52991	113.8
473.14569	436.0
473.9079	62.1
475.07458	190.8
475.77127	48.3
476.53976	7.8
479.45786	31.9
480.31177	39.2
481.02423	22.5
482.41287	33.9
483.44711	6.5
485.21411	13.9
487.40771	56.6
488.02939	3.7
488.68008	25.9
489.31964	97.2
491.27277	48.6
496.86951	55.2
497.50867	76.8
498.37238	243.1
499.34195	33.9
501.51346	51.4
502.59152	15.8
503.33771	71.3
504.20615	6.9
505.72119	40.6
507.03339	10.5
510.05496	3.5
511.57565	10.9
513.19971	6.2
515.33972	793.5
516.33368	433.9
517.32654	10.4
518.34845	20.9
521.9892	136.7
524.01086	19.7
524.90039	849.7
525.65656	92.7
532.40991	220.9
533.36566	863.0
534.35223	57.1
536.50519	5.3
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IZY
PEPMASS=533.31
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 97.9995) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IZY
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IZY
SCANS=3369
ADDUCT=[M+H]+
EXACTMASS=532.3027
FORMULA=N/A
SPLASH=splash10-014i-0134980000-97f2c6127e460f193768
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap Velos
IONIZATION=ESI
CHROMATOGRAPHY=LC
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109.17519	9.2
111.09108	18.7
113.07021	27.8
114.03075	4.3
115.46223	7.6
117.01758	13.2
119.12669	3.5
121.00452	7.0
122.17883	2.8
123.18825	43.8
124.26244	10.1
127.10815	3.6
128.33986	4.2
130.11234	11.6
131.04514	3.1
132.26479	3.3
133.19127	12.3
135.15738	22.8
137.1239	31.2
138.084	7.9
139.06075	28.9
141.10938	32.3
142.1311	6.0
145.07542	2.5
146.11308	4.8
147.20021	7.4
147.94373	6.9
148.9146	16.9
150.27679	6.7
151.14845	34.2
152.39774	6.7
153.10011	20.7
154.05106	4.6
155.155	20.8
157.0992	21.4
159.0262	3.9
161.10135	16.8
163.21341	27.6
165.08139	11.1
167.17673	8.8
168.21298	18.0
169.0248	14.7
170.19002	7.8
171.06342	30.9
172.12134	9.3
173.19608	8.5
175.18488	4.8
177.28986	28.0
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181.22844	15.3
182.04056	6.3
183.24844	3.5
185.14934	11.1
187.30588	10.0
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191.15944	24.8
192.31198	5.2
195.03165	25.1
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198.95099	12.5
200.03711	9.5
201.18912	7.1
205.12233	5.0
207.05717	6.1
210.1891	29.6
211.11786	21.1
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213.1012	26.2
214.17966	3.7
215.20462	22.3
216.40515	4.1
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219.11569	17.0
221.10802	43.1
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223.46191	19.3
225.18903	15.1
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229.31555	32.3
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238.20166	9.8
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241.26828	5.5
243.27121	31.8
244.27621	6.0
245.00381	9.1
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251.19092	47.3
253.15765	29.3
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255.16248	56.7
256.42935	20.6
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259.03436	13.5
261.10953	14.6
263.38016	23.2
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265.04929	24.5
266.25735	6.5
267.21378	35.3
268.991	46.8
270.13986	30.3
271.10498	56.9
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273.60828	2.9
274.35535	10.0
275.17117	12.9
276.05463	12.0
277.21707	40.1
278.99896	41.4
281.29514	12.1
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284.27008	15.4
285.25781	27.9
286.22604	30.9
287.21896	34.8
288.2847	25.1
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290.36664	7.6
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293.29007	19.2
294.22876	23.1
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297.37186	25.4
300.14713	25.2
301.46512	22.2
302.12671	3.4
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305.2728	26.8
307.11298	37.6
308.13846	17.3
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311.26529	35.1
312.14853	31.1
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314.1153	2.7
315.40051	31.7
316.276	7.0
317.28061	6.4
318.42337	17.3
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322.15359	13.5
323.12723	3.0
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327.27615	71.1
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335.24155	30.7
337.10391	33.3
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339.44858	16.7
340.33096	3.9
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342.49097	19.6
343.17786	60.7
345.25693	57.9
347.28836	66.3
348.22214	2.7
349.3421	53.1
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353.15823	7.5
353.98199	15.6
355.1442	15.2
356.37372	5.4
357.40616	9.7
359.15326	18.0
360.2088	27.7
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362.35669	5.7
363.37253	100.2
364.64639	9.2
366.55719	5.1
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369.24854	40.0
370.37695	4.0
373.40567	20.1
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376.32889	21.6
377.2124	47.3
378.33835	4.1
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382.38776	4.7
383.26614	13.3
384.09415	8.4
385.28952	9.6
387.29333	40.7
389.27515	7.7
390.53067	21.8
391.38611	52.1
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395.55273	9.0
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397.3316	39.9
399.17813	9.6
401.26511	43.8
402.32376	45.9
403.27875	368.9
404.39862	19.7
405.38763	37.1
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411.10129	15.3
412.44211	12.2
413.19553	28.7
414.23282	14.0
415.01807	15.0
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417.30759	31.3
418.5188	16.5
419.28708	110.6
421.21732	31.3
423.33322	8.3
424.0174	7.3
426.65765	23.2
427.50861	17.5
429.47025	4.7
430.43124	3.5
431.21838	38.4
433.2262	100.5
434.36981	24.1
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436.51752	7.7
437.51379	44.0
439.44037	52.3
440.37115	11.2
441.19073	9.5
442.22842	15.8
443.42905	35.2
444.37543	10.0
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446.44498	3.1
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449.56274	40.3
451.03558	23.1
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453.37802	9.9
455.60138	34.2
456.4845	32.9
457.31857	95.9
458.31851	26.9
459.31503	103.1
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462.13849	7.9
467.75711	10.5
469.43237	39.7
470.39203	24.5
471.45987	107.3
473.26822	483.8
474.25507	39.0
475.38992	275.7
476.29736	17.1
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478.31683	5.7
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480.25027	8.9
480.89734	25.6
482.30551	28.5
483.50049	7.2
485.64957	12.6
486.37387	17.9
487.50476	183.8
488.98016	117.3
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491.21606	6.3
496.5271	24.1
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498.34018	194.5
500.41068	18.1
501.36737	80.7
503.12473	38.2
504.56949	8.8
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506.47894	5.3
513.32135	8.7
514.46381	180.7
515.42249	1509.6
516.36792	377.8
517.75409	21.0
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522.08185	80.6
524.91461	459.1
528.23846	5.4
532.50049	344.4
533.43494	395.4
534.18231	11.7
570.13416	14.9
641.56268	26.6
681.3371	12.1
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835.98608	3.6
851.70087	3.9
872.75745	13.3
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009IZZ
PEPMASS=533.307129
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 97.9966) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009IZZ
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009IZZ
SCANS=3370
ADDUCT=[M+H]+
EXACTMASS=532.29982890625
FORMULA=N/A
SPLASH=splash10-00si-0234790000-c0ed75f79ade3c7f7d07
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap Velos
IONIZATION=ESI
CHROMATOGRAPHY=LC
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99.06008	7.3
107.04617	3.8
109.03696	8.1
111.11315	10.1
113.12579	33.6
114.18723	3.5
115.13124	24.4
116.12709	3.2
116.99765	5.2
119.12985	5.9
121.28129	26.6
122.22613	11.3
123.1578	38.1
124.12064	25.9
125.13944	29.2
126.19627	10.9
127.21614	8.9
135.06055	32.8
136.28104	10.8
137.14433	11.2
139.13495	77.1
140.13895	23.3
141.14998	4.1
142.04819	14.7
143.2079	8.2
145.24246	3.1
147.09091	2.7
149.03362	11.9
150.13205	12.1
151.08374	26.9
153.08847	37.7
154.08015	9.7
155.1434	16.2
156.20346	31.1
157.13066	18.2
157.77292	2.9
159.17035	18.5
161.11771	14.3
162.21744	7.3
163.18921	3.2
164.13708	9.6
165.04556	58.5
166.24489	16.0
167.21114	7.2
168.0347	6.3
169.05533	7.5
171.5383	4.9
172.29575	2.6
173.02307	3.4
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182.13535	14.0
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186.10782	10.6
187.06921	3.4
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190.25604	20.6
191.18582	29.4
192.27289	6.1
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194.17743	14.1
195.0968	54.1
196.04907	10.2
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198.19217	39.3
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206.13171	12.9
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211.14859	44.1
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220.01376	5.8
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223.18533	17.5
225.29703	22.8
226.19128	7.2
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231.16895	31.4
233.08725	66.2
234.14429	12.9
235.06812	13.7
236.10342	8.1
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239.15695	30.6
240.2554	19.8
241.04526	4.0
242.16949	12.8
243.24817	60.6
244.15546	18.8
245.12524	58.4
246.48105	5.0
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248.15341	9.9
249.15967	36.7
250.37421	6.2
251.29926	22.8
252.12189	35.5
253.15994	54.1
254.14999	5.4
255.19977	74.6
256.28336	6.6
257.14584	32.7
259.13611	7.9
261.15021	47.5
262.08954	27.4
263.03445	29.2
265.30615	37.6
266.72397	28.5
268.2605	14.1
269.13651	92.8
270.24289	6.4
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272.28412	21.7
273.1203	66.5
274.20801	15.6
275.00821	4.4
277.17377	5.5
278.20212	3.4
279.92422	19.7
281.17172	13.3
283.36673	23.6
284.16266	26.9
285.12988	30.8
286.2009	29.9
287.17874	53.0
288.16238	4.8
289.15683	82.9
290.0878	4.3
291.16821	44.2
292.6626	44.3
293.42657	16.1
294.48749	12.2
295.1283	5.9
297.16235	40.2
298.13672	5.8
299.21277	23.2
300.20709	23.0
301.1402	35.3
302.33279	20.2
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304.17398	3.8
305.22308	21.4
306.28101	27.3
307.19827	25.2
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309.34064	28.4
310.17801	10.9
311.39517	13.7
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314.61627	31.3
315.4046	14.5
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317.28375	32.0
318.04355	18.0
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323.27826	39.4
324.07727	8.8
325.24118	41.9
326.23859	27.3
327.23453	30.5
328.1431	63.1
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330.07526	8.3
331.20383	43.0
332.25601	11.8
333.17493	39.2
335.06403	6.6
336.01257	10.1
337.24454	5.3
337.93018	6.4
339.40216	41.6
341.25961	10.5
342.28668	42.0
343.2247	110.9
345.21704	112.3
346.42001	36.4
347.28851	56.9
348.25723	21.3
349.34607	107.2
350.23245	4.0
351.24054	22.3
352.15836	12.0
355.14005	52.1
356.39835	26.2
357.24362	38.9
359.21692	86.8
360.13965	77.4
361.23276	79.5
362.36087	11.4
363.44748	26.0
365.28644	41.5
366.32684	4.5
368.66373	38.3
369.34134	39.7
371.31985	11.4
372.17825	6.6
373.21237	33.9
375.40683	37.3
376.26447	18.4
379.2063	61.1
381.39087	24.3
383.46786	47.6
385.21231	46.7
386.18399	41.2
387.21844	10.3
388.16193	7.1
389.3186	52.8
390.32407	8.8
391.21683	37.0
392.5206	3.5
393.31906	26.5
394.50131	10.7
396.37167	9.8
397.41898	20.4
398.35666	12.1
399.26663	36.5
401.07443	13.7
402.18103	35.2
403.28131	385.1
404.27307	32.8
405.29431	28.8
406.24411	21.4
408.39163	20.5
410.45486	16.8
411.16965	8.5
412.24603	6.5
413.28326	140.0
415.41772	59.2
416.03256	6.8
417.32935	53.9
419.27347	72.5
421.19879	29.8
422.35013	6.1
423.40555	21.1
426.25937	25.9
427.29904	14.1
429.04828	58.1
429.69479	18.3
431.30585	48.1
432.29208	10.8
433.34058	52.0
435.13623	147.8
437.13608	15.7
437.85855	4.3
438.5415	4.9
439.67755	34.8
440.44717	10.3
442.55389	18.1
443.30792	33.2
444.61758	37.6
445.23376	156.0
447.20593	27.9
450.5116	4.9
451.18869	11.8
452.19174	15.3
453.22015	15.0
454.2327	10.4
455.67447	45.5
456.40497	77.0
457.34213	91.5
458.617	49.2
459.35727	87.8
460.27518	7.9
461.21924	47.1
466.40457	7.6
467.44049	11.3
468.25211	8.1
469.38538	44.4
470.51749	49.1
471.31967	97.0
472.20261	26.3
473.26462	394.9
474.22797	26.2
475.35452	224.2
476.08298	17.9
477.4212	14.6
480.2554	35.4
481.42767	5.1
482.34723	24.3
485.3992	8.3
486.51138	43.7
487.46475	113.4
488.35876	51.8
489.29324	74.6
490.70856	9.7
491.39359	13.4
493.78598	8.6
495.34479	4.8
496.0975	9.9
497.41415	207.2
498.37875	306.6
499.4805	56.2
501.51718	31.5
502.62704	35.2
503.42554	2.9
505.37985	13.8
514.711	109.3
515.42322	936.0
516.39862	648.5
517.34009	8.7
519.41278	5.6
521.56964	53.6
522.20996	18.6
524.79285	805.2
525.43384	68.5
527.33569	15.5
528.77271	10.4
532.57764	503.7
533.34906	1511.6
534.38129	83.6
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009J00
PEPMASS=533.307251
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 97.9968) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009J00
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009J00
SCANS=3371
ADDUCT=[M+H]+
EXACTMASS=532.299950976563
FORMULA=N/A
SPLASH=splash10-01c0-0234980000-4c574e14972c94808fab
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap Velos
IONIZATION=ESI
CHROMATOGRAPHY=LC
99.10291	3.3
101.10211	4.6
111.16803	34.4
113.08237	27.2
115.12273	10.9
118.29766	6.2
119.21381	12.2
120.1003	11.9
121.07053	5.9
122.21342	10.0
123.12984	109.7
124.06477	7.7
125.1322	28.2
127.07779	15.1
127.82556	3.2
129.15356	15.6
133.13924	26.0
135.33694	5.8
136.0881	13.4
137.13092	38.8
139.14746	26.9
140.30525	5.9
141.07526	28.1
143.14816	30.9
145.17418	6.4
146.14043	9.0
147.30948	9.1
148.1783	9.4
149.20595	40.7
151.17308	16.1
153.21991	28.5
154.02324	3.3
155.12204	16.8
156.50334	5.8
158.0524	5.5
159.18484	14.5
161.08521	9.5
163.15799	23.1
165.22888	10.6
166.11832	5.0
167.18405	40.2
168.02354	4.5
169.09239	58.2
171.04987	11.4
172.10561	3.4
173.3568	4.5
174.17979	10.6
175.21906	13.9
176.16827	8.3
177.35376	12.7
178.21027	20.7
179.18781	50.3
180.05644	14.7
181.12042	74.4
182.24739	7.9
183.20963	56.5
185.16635	24.5
186.26443	20.8
187.16667	18.7
188.14642	8.3
189.23792	6.9
191.1568	12.6
192.07365	20.2
193.13881	15.2
195.1474	67.5
197.05688	23.9
200.19305	36.9
202.25549	8.6
203.13684	10.0
204.39838	6.8
205.24478	15.6
207.13974	28.1
208.19589	12.0
209.21149	38.5
211.19006	79.4
212.43623	12.4
213.12888	47.2
214.20586	10.0
215.19958	48.3
216.18517	24.0
217.25575	30.3
218.28961	9.2
219.18243	28.9
220.3046	19.2
221.19775	31.1
222.85648	23.9
225.27985	12.2
226.28693	17.9
227.23734	54.1
228.11429	8.6
229.22751	59.6
230.20166	3.7
231.17523	46.9
231.98422	18.1
233.33405	17.7
234.20859	25.6
235.26617	14.0
237.18396	47.7
238.18478	33.2
239.18655	70.2
240.2699	17.7
241.27652	10.6
242.21219	24.0
243.11987	14.0
245.11624	58.2
246.14941	13.7
247.24429	19.2
248.14215	2.5
249.27249	38.1
251.10992	79.7
252.19647	8.8
253.19638	67.5
255.06458	140.4
257.2337	59.3
259.15634	7.5
261.3331	12.5
263.21558	48.2
265.23087	77.5
266.17523	5.7
267.22424	46.1
268.16534	2.9
269.20352	44.0
270.11951	15.6
271.24799	85.4
273.17426	16.9
275.16306	64.3
276.31024	6.8
277.27225	30.2
279.00586	28.6
280.2276	2.1
281.21725	28.9
282.8537	14.1
284.25958	7.4
285.18292	62.6
286.27179	10.9
287.18558	34.1
288.20126	4.1
289.26035	19.3
290.2836	12.1
291.21994	50.8
292.14957	4.5
293.129	56.5
294.23593	21.0
295.17206	42.5
296.25153	8.6
297.36877	12.5
299.17786	3.3
300.35318	25.5
301.21478	46.6
302.31689	29.6
303.20096	66.4
305.20425	90.3
307.23291	41.8
308.28931	7.5
309.32791	52.6
309.93839	6.9
311.32767	41.7
313.30853	30.2
315.30267	25.4
316.34659	15.2
317.22501	68.8
318.27747	19.6
319.24002	55.4
321.32529	34.6
323.16739	29.1
324.31561	10.6
325.3194	54.7
326.40833	10.9
327.27466	68.3
328.24759	24.2
329.28934	114.0
331.27304	81.4
332.19861	8.9
333.25656	56.5
334.26135	12.0
335.35349	40.1
336.4379	7.8
337.22736	24.6
338.33044	9.2
339.43729	9.6
340.42535	8.2
341.20071	30.6
342.39307	46.0
343.22461	88.0
344.46054	39.7
345.29922	82.8
346.19461	9.0
347.29541	57.8
348.10858	4.9
349.27576	38.6
351.30945	10.6
352.28644	3.4
353.46924	11.2
354.37167	6.8
357.44733	9.6
358.25116	16.7
359.20609	54.1
360.29959	68.2
361.39383	81.5
362.31165	17.8
363.22256	42.1
364.13867	3.3
365.30893	56.0
367.21426	20.8
369.37808	19.4
370.33188	8.2
371.45517	102.9
372.23245	11.0
373.20917	23.3
374.56754	24.4
375.34607	64.5
376.3606	6.7
377.31845	48.6
378.1944	14.4
379.21042	36.4
381.35797	4.8
383.49057	20.3
385.38181	54.7
386.26913	40.3
387.28604	44.8
388.37289	7.3
389.37875	64.8
390.43188	6.8
391.29584	54.6
392.03439	9.1
393.10696	12.5
393.8212	5.7
395.31155	45.7
397.12543	4.4
398.20081	5.0
399.24292	13.4
401.38965	94.7
403.20428	512.9
404.14713	9.1
405.4278	111.8
407.47556	25.0
409.27783	45.4
410.22232	38.9
411.24924	11.1
412.29285	27.3
413.23209	29.8
414.57193	22.2
415.42227	50.9
417.26389	97.6
419.19144	132.9
421.48816	62.7
422.90512	8.4
424.01343	13.3
425.4877	24.8
426.2785	19.3
427.6131	14.6
428.77554	29.2
429.38974	57.7
430.03699	10.8
430.64468	14.7
431.52954	91.4
432.34485	18.5
433.32092	156.7
435.26474	38.9
437.42935	8.4
438.53183	4.0
439.27264	34.6
441.44064	10.8
442.72507	11.3
443.44745	45.4
444.44385	12.3
445.37817	369.0
446.48944	7.8
447.3923	61.1
448.23044	30.4
449.58731	20.8
451.28751	28.9
454.40573	8.7
455.48349	32.0
456.40628	28.0
457.4256	164.1
458.46249	21.2
459.34415	144.6
460.4769	7.7
461.32632	60.9
462.33823	2.4
463.40985	9.4
465.48862	8.3
466.35471	5.2
469.45087	38.8
470.37851	67.2
471.45523	151.8
472.45929	50.1
473.3429	606.7
475.26752	515.1
476.29416	31.2
477.46982	65.4
479.35913	4.9
480.39215	38.3
481.42764	4.4
482.4411	25.6
483.72244	11.5
485.6062	17.2
486.78561	48.2
487.55731	179.6
488.67184	56.0
489.44968	276.3
490.12	4.2
491.48761	50.9
492.66644	16.8
493.41318	10.8
494.32779	8.5
495.22318	3.6
496.37787	19.3
497.4805	247.2
498.32864	238.8
499.43094	14.1
501.48398	137.0
502.39566	9.4
503.17618	35.7
505.651	54.0
506.41098	2.6
508.89081	16.4
514.57123	268.6
515.45935	1876.2
516.46997	412.6
518.74396	26.6
522.09668	134.3
524.81421	563.6
525.46735	22.9
528.01984	9.7
532.46136	629.6
533.42456	1138.9
534.10059	38.0
535.19354	10.1
551.63983	19.0
576.03687	7.3
608.49524	12.8
646.94879	13.7
695.85156	7.8
740.75793	2.8
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009J01
PEPMASS=533.307373
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 97.9969) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009J01
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009J01
SCANS=3372
ADDUCT=[M+H]+
EXACTMASS=532.300073046875
FORMULA=N/A
SPLASH=splash10-00lr-0012590000-6a7f2707030491f4a6d4
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap Velos
IONIZATION=ESI
CHROMATOGRAPHY=LC
97.23346	3.6
98.94386	10.0
111.10894	7.5
112.12132	14.5
114.1446	5.5
115.19718	13.3
116.13635	1.9
119.16257	43.8
120.97808	2.4
123.17781	85.3
124.0617	21.0
125.10564	29.3
127.15788	29.0
129.08542	11.6
133.18611	7.3
135.08684	4.0
136.18008	6.3
137.12083	47.3
138.14328	14.1
139.08769	18.6
140.11368	10.2
141.10312	17.9
143.18024	4.8
145.17484	10.9
146.26852	14.9
147.04294	4.4
149.01492	9.4
151.16718	34.1
153.069	47.7
155.12997	20.2
156.26413	25.0
157.31302	2.4
158.22472	17.3
159.10956	14.6
160.13187	4.4
162.22508	13.5
163.36038	31.4
164.17709	8.3
165.23416	35.2
166.34404	5.7
167.18796	40.4
168.12697	10.8
169.14609	18.8
170.17651	15.6
171.08255	4.3
173.27805	26.8
177.19893	22.7
178.15524	5.1
179.24854	37.6
181.14983	27.6
182.19391	33.7
183.1821	27.7
184.1385	9.0
185.20943	10.4
187.18085	10.9
188.22896	9.5
189.05368	27.0
191.24666	86.7
192.14371	5.1
193.18491	27.7
194.08064	17.8
195.1517	40.6
197.18143	59.8
199.073	57.2
200.12643	11.3
202.22491	6.6
203.12906	22.8
204.14136	2.3
205.3642	28.3
207.34729	35.0
208.96295	89.7
209.97217	9.4
211.2878	42.9
213.14594	20.8
214.02203	8.0
215.14644	28.8
216.25177	10.3
217.25183	6.8
218.17534	18.6
219.261	7.2
220.22208	19.9
221.19925	24.6
222.21689	14.6
223.29691	47.1
224.19821	9.8
225.17957	15.5
226.30322	10.2
227.31705	53.4
228.21884	18.7
229.24829	20.0
230.9472	51.8
232.27679	5.5
233.26474	3.8
234.1835	12.7
235.27795	76.2
236.57199	4.3
237.30316	28.1
238.34647	4.8
239.2749	46.9
240.11404	21.4
241.20734	16.7
241.94235	12.2
243.22229	29.4
244.24673	17.7
245.24109	36.4
246.24469	7.6
247.20734	45.3
249.24091	69.4
251.31161	44.9
252.57092	14.6
253.26938	43.9
254.15829	7.7
255.21204	107.3
256.27667	26.6
257.34232	34.6
258.39783	13.3
259.25638	51.5
260.19803	10.3
261.41721	56.8
263.09445	76.7
265.27179	99.0
266.29993	27.9
267.18799	21.9
268.32571	3.7
269.20309	83.0
270.10538	9.8
271.23328	80.4
272.12173	10.0
273.31818	50.5
274.95819	93.9
275.62463	17.4
276.45972	13.6
277.26852	17.0
279.26862	67.7
280.33804	21.2
281.25903	30.5
282.26447	6.2
283.21793	32.8
284.33255	19.7
285.44101	19.1
286.22034	21.2
287.20422	71.4
288.30676	46.1
289.24457	32.6
291.1861	65.7
292.40582	4.9
293.31628	84.8
294.28647	18.3
295.33377	68.4
297.40012	10.8
298.46375	8.7
299.19928	52.3
300.25742	40.5
301.33563	25.9
302.28165	27.5
303.19687	66.1
304.17691	26.5
305.26926	103.8
307.23291	57.6
308.16455	7.7
309.22308	49.8
310.24442	47.8
311.26465	42.5
313.32361	70.3
314.42371	31.3
315.28867	29.9
316.26956	16.7
317.29953	44.7
318.23825	16.1
319.3125	61.8
321.21063	59.1
322.23312	19.0
323.32968	15.9
324.38742	26.1
325.30972	25.5
326.35809	9.9
327.39954	72.0
328.33405	44.8
329.27872	90.2
330.33609	37.7
331.32248	52.2
332.33978	3.5
333.27539	48.9
334.29959	12.9
335.31699	53.8
336.34818	22.5
337.33771	48.3
338.38266	5.8
339.41821	42.1
340.35089	10.7
341.31992	27.8
343.22708	116.4
344.39883	29.2
345.31268	108.5
346.30005	40.2
347.29395	120.1
348.36288	42.5
349.37656	57.3
351.28247	57.4
353.31866	13.1
354.49771	19.2
355.25986	24.7
356.14221	26.5
357.41818	26.4
358.33231	29.2
359.36212	52.0
360.20892	38.0
361.39209	79.1
362.48853	17.9
363.27243	83.6
365.27777	86.8
366.27475	18.1
367.66428	29.3
369.32416	73.9
370.49908	46.7
371.34763	86.3
372.28946	9.9
373.33096	54.1
374.31219	41.5
375.32205	88.4
376.2254	10.8
377.37665	89.2
378.34579	5.2
379.35257	69.1
381.31641	54.7
383.26654	36.7
385.25998	85.8
386.17075	10.6
387.29202	60.4
388.39551	15.8
389.36597	132.8
390.25302	39.5
391.27802	103.9
392.31787	19.5
393.39819	28.8
395.31232	4.9
397.38977	5.1
398.35028	6.8
399.29895	69.7
400.69998	29.6
401.42181	75.2
403.23523	466.7
404.37378	26.3
405.4761	98.5
407.35239	64.7
408.37268	16.6
409.37592	49.8
410.3017	16.0
411.1998	9.8
412.14059	25.2
413.40674	52.8
415.09753	78.0
415.71384	11.9
417.14587	124.6
417.75766	24.6
419.41019	148.1
420.36374	9.9
421.33142	60.4
422.32562	25.9
423.34668	16.7
424.35672	22.8
425.30322	20.4
426.71399	23.0
427.40143	15.1
428.13269	18.0
429.38293	85.9
430.16968	16.7
431.5213	147.3
432.39462	21.8
433.39136	142.0
435.28894	135.2
436.74918	20.6
437.39374	20.4
438.23672	14.0
439.37347	65.6
440.42386	6.6
441.4054	105.7
442.27689	22.1
443.22858	68.7
444.68411	39.3
445.4227	232.4
446.22418	23.6
447.41318	26.3
448.29221	3.5
449.72086	24.4
451.35797	30.6
452.2009	19.9
453.14996	4.0
453.87994	10.4
455.49973	26.3
456.23682	117.3
457.49847	173.1
458.39517	25.4
459.38855	1502.9
460.11264	34.1
460.77695	9.7
461.39117	36.2
462.39279	24.6
463.46637	26.7
464.41687	7.7
465.51645	37.3
466.15381	17.6
469.29248	91.3
470.73669	88.3
471.47986	148.7
472.60715	118.9
473.38156	543.1
474.22705	44.3
475.34973	407.7
476.15253	37.5
477.31039	43.9
478.10464	4.5
479.48618	113.2
480.4906	6.5
482.35114	25.2
483.48578	44.5
484.69147	20.8
485.40775	59.4
486.64557	13.5
487.49643	130.9
488.85883	88.7
489.52686	83.4
491.31647	33.4
495.27271	44.4
496.88364	110.1
497.59869	883.7
498.44028	219.0
499.48535	36.4
501.41077	1049.9
502.52023	43.6
503.57812	105.4
504.44501	6.9
505.47635	51.1
506.78772	36.8
511.21317	5.4
513.41968	67.7
514.52734	490.6
515.47095	3992.3
516.35138	668.0
517.07581	7.7
518.31763	12.2
521.85718	129.9
524.85583	816.0
525.57507	72.8
528.16681	21.4
532.50171	1801.9
533.43848	4321.5
534.34613	183.1
551.0672	5.2
552.78772	5.7
570.19543	4.0
574.70776	6.3
577.4079	23.5
652.70697	9.8
696.41223	6.6
705.93158	2.7
724.58661	22.0
740.54932	6.1
755.64081	3.8
796.54688	5.3
822.72137	6.2
855.78625	4.0
962.06226	4.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009J02
PEPMASS=533.307617
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 97.9971; sirius atomic difference: -2H, 6N, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009J02
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009J02
SCANS=3373
ADDUCT=[M+H]+
EXACTMASS=532.3003171875
FORMULA=N/A
SPLASH=splash10-00lr-0123690000-86167639a7c191e629cb
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap Velos
IONIZATION=ESI
CHROMATOGRAPHY=LC
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107.09193	9.1
110.15659	3.7
111.16249	9.5
112.11362	7.9
115.13893	3.2
119.12716	21.9
121.0909	24.8
123.10009	156.3
124.05816	4.0
125.2106	12.3
126.26925	4.8
127.17618	7.8
131.0495	6.5
131.99109	4.3
133.09607	17.2
134.91911	7.4
137.06934	44.9
138.09152	15.8
139.20175	19.4
140.20407	7.2
141.04657	4.2
146.24423	6.8
147.02296	7.9
149.11935	7.8
150.09268	12.3
151.10704	24.6
153.1153	25.1
154.07964	2.4
155.1597	42.9
156.03748	23.0
157.15588	12.0
158.12491	32.7
161.15709	16.0
163.25159	12.5
164.26233	25.3
165.04871	26.9
166.17087	5.4
166.9679	18.5
168.28619	22.3
169.15707	34.6
171.14201	30.0
172.16444	10.6
176.64323	9.0
179.16406	9.3
180.16248	22.4
181.12378	36.9
182.12289	2.8
183.13777	35.4
184.15475	14.6
185.29832	13.2
186.21234	24.6
187.96695	5.2
189.05688	32.8
191.2356	41.1
193.05782	48.2
194.17159	6.0
195.15451	71.6
196.3295	7.2
197.09166	7.9
199.28511	23.4
200.6116	3.8
201.32474	15.9
203.13425	44.9
205.15961	2.8
206.23529	20.2
207.11035	23.8
208.09837	12.6
209.26776	52.2
211.28726	47.0
211.99316	17.3
213.18005	33.2
215.1729	22.3
216.27336	12.0
217.12849	15.3
218.08406	9.4
219.2182	19.4
222.22136	4.8
222.9559	14.0
225.1387	25.9
227.13751	30.8
228.86191	60.3
229.64438	13.0
230.37805	8.4
231.31412	7.2
233.19919	32.2
235.21664	35.3
236.45627	7.8
237.17783	4.9
237.89056	4.6
239.10345	18.3
241.21283	16.2
242.08395	15.2
243.09882	22.1
245.29025	30.4
247.29309	5.2
249.22623	30.5
250.2117	18.0
251.28107	46.5
252.01978	9.6
253.19031	35.4
254.29227	8.3
255.24362	90.1
256.20609	12.9
257.30191	15.2
258.24078	4.6
259.19168	25.9
259.91159	5.3
261.21667	12.3
262.72183	31.5
263.3306	14.8
264.9133	34.4
266.23224	7.8
267.26212	49.7
268.29572	3.3
269.11728	37.6
270.21964	6.3
271.1814	106.2
272.10376	8.0
273.21402	59.6
274.10031	43.7
275.1134	29.1
276.29486	8.1
277.24869	23.4
279.31213	26.4
280.26321	6.8
281.14789	5.0
283.11578	18.2
284.16602	17.0
285.25354	31.3
286.27109	44.8
287.23929	45.0
288.46832	20.8
289.29007	71.5
290.29175	12.6
291.15765	19.9
293.3147	37.6
295.27371	58.7
296.20844	11.6
297.31363	28.2
298.25482	6.3
299.336	11.5
300.15759	7.2
301.29184	43.0
302.10608	18.3
303.23615	76.3
305.23288	42.2
306.45175	20.4
307.2977	13.8
308.17761	6.2
309.26987	8.5
310.23239	7.6
311.26785	52.5
313.2489	84.6
316.26868	42.8
317.37015	20.2
319.23361	52.7
320.29355	10.3
321.18307	17.2
323.26004	36.8
325.25809	31.9
326.1933	16.3
327.3158	93.4
328.18298	24.6
329.28415	71.9
330.38971	28.3
331.10278	28.1
333.29648	106.0
334.34167	3.5
335.32434	8.1
336.58398	28.5
338.22125	1.8
339.30902	16.2
341.17789	9.6
342.28418	5.9
343.31961	93.3
343.94632	11.2
345.31451	22.3
346.38605	29.7
347.29822	76.2
349.29596	12.9
351.26913	22.3
353.36423	6.0
355.16016	28.0
356.34259	16.1
358.63593	15.9
359.64462	63.9
360.31088	53.4
361.1344	51.1
362.03485	1.9
363.25272	88.3
363.87311	6.4
365.22818	22.0
367.25476	10.8
369.21555	18.0
370.48758	20.3
371.35138	27.1
372.41089	24.0
373.12183	33.8
374.60968	24.6
375.24158	65.8
376.65253	20.9
377.26126	64.7
378.34122	13.1
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381.00119	12.7
383.46426	4.7
384.36636	34.8
385.43323	34.1
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387.45895	77.7
388.21402	10.4
389.22852	84.3
390.08829	15.7
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393.34293	35.3
395.06354	3.5
396.30341	23.7
397.15735	13.8
398.21466	20.7
399.38687	5.1
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401.30188	87.5
402.42865	67.2
403.33746	358.8
404.38492	9.7
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406.65182	9.6
407.26862	9.6
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409.44214	12.0
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412.28876	19.6
413.20071	26.0
414.36896	9.9
415.36572	25.1
416.98611	56.6
418.06433	38.0
419.30585	138.0
421.30493	54.5
422.03561	13.5
423.19891	16.1
425.44528	16.2
426.88739	13.6
428.41455	3.8
429.18085	38.5
430.36371	9.0
431.27853	56.1
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434.08746	19.7
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437.71362	13.1
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440.39743	17.4
441.42764	12.5
442.35046	5.6
443.44189	38.9
444.72034	88.3
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446.10995	5.3
447.24182	30.6
448.20905	8.9
449.4621	10.7
451.2132	66.3
453.47855	20.0
455.32001	37.3
456.24976	70.0
457.27853	141.1
458.26028	29.2
459.3428	67.0
460.43536	11.8
461.27765	7.7
462.35739	8.4
465.45804	12.1
466.60751	11.4
469.40234	15.1
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471.44452	167.9
472.69733	25.4
473.36267	408.2
474.80588	49.8
475.45868	359.1
476.20593	8.2
477.22281	56.0
479.63882	39.5
480.44748	20.0
481.4061	13.4
482.42389	28.8
483.40283	9.1
484.53296	2.3
485.31705	22.3
486.37799	43.3
487.36612	203.5
488.45837	56.2
489.37625	99.0
490.38635	17.0
491.36111	29.8
493.25247	17.7
495.18829	47.2
496.53632	44.4
497.54904	158.1
498.32236	190.4
499.42371	12.9
501.33438	57.1
503.36053	10.1
505.52814	29.8
506.38766	39.5
512.4364	20.2
515.27032	1436.2
516.38409	638.7
517.7066	25.1
518.33282	9.1
521.84601	115.4
522.50378	61.2
524.28961	68.7
524.97986	880.3
526.22424	42.4
527.40991	81.0
531.53027	6.4
532.56531	1284.7
533.40247	1757.4
534.33636	161.1
535.52301	2.6
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009J03
PEPMASS=533.307617
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 97.9971; sirius atomic difference: -2H, 6N, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009J03
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009J03
SCANS=3374
ADDUCT=[M+H]+
EXACTMASS=532.3003171875
FORMULA=N/A
SPLASH=splash10-00lr-0123690000-635556b8c5348b4c6389
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap Velos
IONIZATION=ESI
CHROMATOGRAPHY=LC
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99.30058	6.9
106.15321	5.5
107.15004	7.5
110.13274	3.7
111.10085	4.4
113.13594	37.4
114.17114	22.9
115.55711	7.0
117.10516	11.9
118.08958	5.6
119.07401	13.5
121.09818	6.6
122.14966	10.4
123.06754	78.7
124.00926	15.9
125.07498	23.9
126.12662	15.0
127.15958	15.2
129.25093	13.1
130.99678	2.8
132.07819	4.4
133.10289	39.2
134.14706	16.5
135.06165	16.8
137.073	49.3
138.07964	41.1
139.13498	37.0
140.3231	51.4
141.18822	13.4
142.0799	27.9
143.38045	22.8
144.34525	5.2
149.29312	32.9
150.16644	4.5
151.18889	25.1
152.06458	34.6
153.12843	88.0
154.19968	28.2
155.14001	48.5
156.07936	7.9
157.17604	47.3
158.22754	18.1
159.18839	4.0
163.30951	27.8
164.16714	6.7
165.11523	31.5
167.21416	70.8
169.20132	81.5
170.1183	17.3
171.21979	10.5
172.18719	3.3
173.38239	11.3
174.10309	14.7
175.29034	17.2
176.20056	7.3
177.09036	15.0
178.19955	13.5
179.19394	60.6
180.05341	7.8
181.08774	71.0
182.19611	30.6
183.16264	57.5
184.24823	4.6
185.22202	8.0
186.19049	4.9
187.1608	43.9
188.8378	29.4
189.67822	15.7
191.11984	57.1
192.25848	9.5
193.29578	19.7
195.17731	48.5
196.08792	8.7
197.11325	46.8
198.05768	36.3
199.18509	18.1
200.1954	19.2
201.18912	28.4
202.27658	16.2
203.08203	16.6
204.27939	3.3
205.16768	22.6
207.05438	41.6
207.97775	27.1
209.06616	21.9
210.96808	92.8
212.05795	18.7
213.1078	49.5
213.96085	23.9
215.31146	55.9
216.12157	33.6
217.11986	21.5
218.27707	19.7
219.181	5.6
220.53204	4.9
221.19177	46.3
222.16931	9.3
223.17578	19.6
225.08954	45.3
226.14999	3.4
227.13806	49.3
228.33261	9.0
229.12042	36.3
230.19403	15.3
231.07452	4.6
233.1398	60.4
234.21478	12.8
235.20554	79.3
237.09229	48.4
239.16492	68.6
240.25745	18.1
241.10229	22.4
241.99774	22.4
243.22986	35.0
245.23767	104.8
247.06476	72.2
248.89877	64.8
249.56287	4.4
250.28525	32.7
251.12552	46.2
252.35831	13.1
253.19568	96.7
254.11105	37.9
255.12466	212.5
256.20761	24.5
257.20822	21.1
258.17807	18.8
259.25882	60.1
260.34387	32.5
261.14893	78.9
262.23349	30.5
263.17078	92.0
264.13617	22.9
265.26895	96.6
266.49014	19.8
267.55673	47.4
269.1243	100.5
271.09454	148.7
272.27115	31.4
273.14627	84.5
273.97107	8.5
275.11884	46.1
275.97357	16.1
277.15479	113.7
278.32916	7.1
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280.2327	21.4
281.25778	42.4
283.21228	124.2
284.6608	89.8
285.72314	48.1
286.33408	29.7
287.23077	103.1
288.25046	4.6
289.14032	135.1
291.01273	220.5
291.78613	6.0
293.21826	88.4
295.18237	101.2
296.19995	21.4
297.33237	20.9
298.22305	47.3
299.1239	65.6
300.98441	185.2
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303.29413	155.9
304.17972	4.2
305.21841	97.8
306.19296	3.7
307.28522	43.2
309.31174	75.6
310.32443	27.7
311.26764	79.1
312.42972	37.6
313.28589	68.5
314.59351	25.6
315.28928	36.4
316.17923	23.8
317.20291	98.9
318.68759	43.5
319.30136	94.8
320.3222	13.0
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323.19473	69.8
325.26532	21.9
326.522	40.5
327.27142	115.5
328.30334	26.1
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330.03702	3.6
330.8559	34.1
331.46442	31.6
332.27612	11.3
333.2338	139.4
334.34256	11.5
335.40738	75.2
336.26227	6.1
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339.62512	11.3
340.31448	16.8
341.2059	66.7
342.27304	19.8
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344.24335	34.5
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346.51746	30.1
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348.33298	23.3
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353.34586	29.4
354.34927	4.9
355.24106	50.9
356.31342	5.1
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361.27893	101.7
362.29712	32.4
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364.27518	24.9
365.30884	58.6
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368.63586	43.4
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376.39297	24.8
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379.23148	83.4
380.34671	27.6
382.43088	22.2
383.20923	19.4
385.21365	98.4
386.56738	80.0
387.23813	143.7
388.35757	42.3
389.2402	134.7
391.21289	143.2
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393.3295	70.6
395.36176	54.4
396.26382	3.3
397.72815	40.1
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406.26404	9.5
407.22836	69.3
408.21616	24.7
409.38702	19.8
410.37894	8.9
411.41476	19.2
413.25888	82.9
414.48779	19.3
415.3728	91.1
416.27594	39.5
417.40347	171.9
418.35263	57.4
419.32346	150.1
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422.49652	19.8
423.33234	64.4
425.33765	47.1
427.23877	50.2
428.50153	19.5
429.35638	142.9
431.20895	230.1
433.16022	105.3
434.26395	8.4
435.19086	92.4
436.36441	23.8
437.39044	16.6
438.2597	10.9
439.31287	42.5
440.3891	43.1
441.32364	61.3
442.3248	19.4
443.24063	74.9
444.53632	83.1
445.36475	509.2
446.76831	70.1
447.38736	25.6
448.04346	24.8
449.31757	27.1
450.52792	20.5
451.19568	31.0
452.43134	58.6
453.3562	28.9
454.83362	12.5
455.47171	95.8
456.48505	133.4
457.39783	195.0
458.43402	20.0
459.45544	229.7
460.29959	5.9
461.29312	61.4
462.54153	14.0
463.39011	34.4
464.44788	21.2
465.47736	25.2
466.36459	4.8
467.25003	3.4
469.3139	98.0
470.12	40.7
471.4848	283.1
472.36465	139.8
473.24911	864.4
474.12759	70.0
475.36633	553.3
476.83447	38.5
477.47485	56.6
478.44794	20.8
479.44357	86.7
480.6868	85.4
481.82462	21.2
482.49777	9.1
483.44434	11.8
485.37946	52.2
486.46793	43.0
487.47418	301.4
488.32599	93.3
489.3663	465.2
490.32697	89.3
491.42935	97.2
492.39987	21.2
494.43036	14.4
496.36984	126.7
497.47763	624.0
498.44727	421.1
499.40976	44.9
501.52197	158.5
502.57349	60.6
503.39603	117.8
504.48746	12.7
505.49121	47.5
506.49646	60.6
507.34802	5.6
508.86945	32.0
510.27859	38.9
514.54626	453.2
515.45911	2805.4
516.36639	919.5
517.28198	10.5
518.19733	27.3
519.72009	7.7
521.72131	161.5
524.87195	684.8
525.67084	6.9
529.44843	13.4
532.45941	2690.9
533.40973	4482.7
534.36365	360.3
534.99677	22.2
545.43439	12.8
551.25574	38.8
552.00946	3.9
556.06915	6.4
568.92767	6.1
570.03259	7.8
608.08966	7.7
624.10669	13.4
625.75195	8.4
667.40601	21.3
696.45441	5.3
754.01331	12.8
784.53833	6.7
910.95801	4.2
1029.07227	6.9
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009J04
PEPMASS=533.31
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 97.9995) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009J04
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009J04
SCANS=3375
ADDUCT=[M+H]+
EXACTMASS=532.3027
FORMULA=N/A
SPLASH=splash10-00lr-0134790000-455a5e7fb2aa678884e8
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap Velos
IONIZATION=ESI
CHROMATOGRAPHY=LC
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101.07704	11.4
109.02371	4.5
110.07947	2.6
111.13898	48.7
112.18636	15.6
113.14257	8.4
115.0696	22.6
119.0233	15.7
120.12196	4.4
121.07307	33.7
123.10823	70.3
124.27725	14.1
125.10986	15.2
126.1591	7.8
126.98709	16.1
128.15041	10.9
129.09698	4.6
130.06746	17.6
131.24625	8.6
132.14206	9.1
133.14201	16.1
135.25482	8.1
136.11462	17.1
137.17728	31.4
138.12134	25.6
139.00803	24.5
140.04651	18.7
141.23862	15.7
143.09543	9.8
144.17773	14.0
145.21748	9.9
147.03464	9.1
148.25446	14.4
149.34686	4.9
150.07736	6.2
151.06824	21.1
152.16472	3.9
153.06494	55.4
154.07375	15.7
155.13434	23.4
155.9996	5.1
157.15018	36.0
158.22311	9.8
159.02112	6.7
161.19952	38.9
163.06888	22.6
164.16409	17.9
165.32855	19.9
166.10898	10.9
167.09915	19.1
168.36621	6.0
169.09172	23.5
170.17201	17.1
171.08099	18.2
172.12057	15.6
173.25795	14.1
175.28989	22.8
177.0974	27.3
178.33611	10.8
179.34956	19.5
180.1534	4.7
181.15697	30.5
182.04288	10.8
183.28828	35.2
185.01147	13.6
188.05612	8.0
189.10233	37.1
191.09091	44.4
193.02264	41.3
194.10699	10.8
195.12268	59.6
196.16608	8.4
197.07314	64.1
198.0211	22.2
199.10004	13.4
200.09299	7.8
201.4075	12.5
202.88025	17.2
203.48729	12.8
205.05533	6.9
206.9726	20.5
209.10855	31.5
210.15424	10.2
211.24921	57.2
212.15143	16.2
213.12454	25.0
214.08752	28.7
215.16003	23.8
217.16284	39.3
218.07057	23.6
219.24268	32.0
221.04846	24.6
222.14616	24.8
223.32355	17.1
225.17328	53.7
226.62515	17.3
227.29898	20.6
228.10483	9.0
229.45071	42.6
230.46265	30.8
231.15329	39.8
232.26312	4.3
233.33218	25.3
234.28412	2.4
235.16522	50.9
237.08585	31.8
238.00998	26.8
239.13129	29.6
241.21811	21.8
242.28824	38.9
243.13657	26.1
244.09015	8.1
245.1673	33.4
246.34296	16.3
247.20175	17.7
248.13098	6.7
249.24304	19.6
250.32486	12.1
251.1568	23.5
252.26062	18.9
253.19077	47.9
254.27502	5.7
255.1069	105.5
256.0994	6.7
257.25333	20.5
258.01428	11.4
259.31824	24.3
260.24646	24.3
261.4194	23.0
263.23422	53.5
264.25388	18.3
265.06122	23.2
266.34763	13.9
267.22238	48.8
268.39899	33.3
269.14737	50.9
270.2193	10.6
271.12811	73.4
272.31024	19.8
273.54651	35.9
274.26205	24.5
275.22418	51.1
277.11105	54.9
278.62695	16.5
279.2623	19.1
280.24838	37.5
281.30594	36.9
282.19696	8.8
283.19693	50.0
284.18387	16.3
285.146	25.2
286.35541	37.3
287.2616	42.3
288.24722	37.4
289.20135	65.8
291.34897	65.3
293.32394	44.1
294.13071	12.6
295.21719	88.9
296.2178	27.9
297.12793	24.1
298.3952	15.5
300.34213	54.8
301.17383	94.7
302.27762	18.2
303.27762	64.6
305.15179	64.3
305.76663	2.8
307.21201	64.3
309.18594	58.1
310.15305	4.6
311.3017	60.8
313.33185	72.2
314.31494	26.7
315.18311	40.3
316.25882	21.6
317.22592	38.8
318.14471	40.1
319.05243	51.2
319.66562	9.9
321.25629	45.6
323.06689	16.8
324.12134	11.6
325.26483	45.2
326.57809	46.9
327.23999	128.3
328.24997	28.4
329.28781	78.8
330.23685	10.3
331.18042	57.9
332.2493	39.9
333.23349	85.3
335.3598	52.0
336.2717	7.6
337.23651	41.7
338.30075	10.8
339.42554	15.3
340.19073	11.4
341.18387	8.6
342.35858	52.8
343.17236	96.6
344.62061	27.4
345.27701	92.9
346.31259	38.6
347.29944	144.3
349.03641	50.0
349.69659	22.8
350.35083	6.6
351.29819	4.5
353.87143	44.5
355.31912	16.3
356.18555	8.0
357.1463	42.2
358.14359	15.9
359.2388	123.0
360.23984	91.9
361.30447	110.9
362.25098	31.9
363.18561	42.6
365.18884	97.4
366.21698	16.8
367.26459	30.2
368.25705	4.0
369.19684	36.7
370.36319	7.6
371.23276	43.6
375.17392	85.3
377.30621	61.0
378.19345	8.9
379.25778	31.7
380.54797	7.5
381.20801	4.2
382.34546	7.7
383.47418	22.4
384.30124	16.7
385.29016	63.1
386.59311	54.3
387.24225	55.3
388.32056	13.4
389.19	36.2
390.42108	31.4
391.13617	17.1
393.37558	17.1
395.40573	39.4
398.39319	30.4
399.40601	13.5
401.36456	101.2
402.30151	68.3
403.315	337.6
404.89868	38.1
405.61588	26.5
407.31128	27.2
407.92749	10.4
410.31525	31.7
411.18552	27.8
412.10068	44.1
413.15433	84.2
415.13281	53.5
416.32132	18.9
417.3056	50.9
418.29825	8.1
419.24374	39.4
420.01044	20.8
421.35645	30.1
422.30414	22.9
423.31622	9.9
425.38348	27.0
426.3269	38.3
427.40628	36.6
428.34729	4.1
429.27975	49.1
430.3558	8.6
431.13779	7.6
433.33524	162.2
435.20032	158.0
436.13354	10.1
437.40018	4.4
439.18857	64.3
440.29935	10.9
441.37305	58.6
442.94998	26.4
444.44128	30.1
445.29297	194.0
446.52481	17.1
447.31021	16.5
448.66486	35.4
449.46906	16.6
451.22198	86.0
452.42331	18.9
453.41812	34.7
455.51108	92.8
456.3255	139.2
457.31995	94.6
458.7045	43.9
459.33792	112.8
460.28622	9.4
461.43262	35.3
462.28366	11.7
464.02319	5.0
465.47562	24.8
467.32571	15.2
467.94073	5.9
469.38287	32.0
470.3269	25.2
471.39096	155.1
473.28012	512.8
474.65021	71.9
475.40448	289.1
476.23996	12.6
477.36041	43.6
479.17218	39.7
480.29391	50.0
481.03729	14.4
482.34708	77.1
483.50201	6.0
485.37317	41.8
486.41934	41.8
487.43521	183.0
488.30286	12.0
489.39615	171.1
490.8978	20.4
491.55243	82.0
492.38046	29.5
493.19269	8.7
495.31201	14.0
496.75342	62.1
497.45203	315.3
498.32791	392.7
499.37015	34.0
501.33023	32.4
503.00824	38.4
503.61182	27.3
504.44855	13.1
505.49179	26.4
506.12732	3.2
510.35501	19.4
515.30359	1820.9
516.26929	700.6
516.92877	58.4
517.90283	27.8
519.00055	24.1
522.04968	153.1
524.87872	774.0
525.64471	3.2
527.37671	68.3
532.48535	934.0
533.35858	1907.5
534.33466	131.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009J05
PEPMASS=533.308105
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 97.9976) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009J05
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009J05
SCANS=3376
ADDUCT=[M+H]+
EXACTMASS=532.30080546875
FORMULA=N/A
SPLASH=splash10-01b9-0244950000-4520d0a655f6e32dc923
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap Velos
IONIZATION=ESI
CHROMATOGRAPHY=LC
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99.15829	4.9
101.14565	3.5
103.11927	7.4
109.19185	7.3
111.15884	23.0
113.12796	36.2
114.20717	3.3
117.25096	13.7
118.11192	12.0
122.12296	5.5
123.15427	91.0
125.18287	15.3
128.13722	4.4
129.01868	6.0
132.93988	17.1
134.15613	4.7
135.15233	5.2
136.14294	3.8
137.12286	24.6
138.19067	11.8
139.13864	21.4
141.12428	19.7
142.08267	13.8
145.06232	14.4
147.29324	2.2
148.1655	13.6
149.03896	27.0
151.15213	23.5
151.99344	6.0
153.12213	33.9
155.30992	5.1
156.98282	28.8
158.37407	6.2
160.99954	19.3
163.33044	12.2
164.39557	8.5
165.23955	7.9
166.92712	35.9
167.53241	5.9
169.19788	49.5
170.12349	16.6
171.18704	12.8
172.1041	7.7
173.05959	13.0
174.31711	5.5
175.17365	22.3
176.5434	8.9
177.15848	33.1
178.04251	5.5
179.15372	35.5
180.9725	44.0
182.24799	16.4
183.15448	40.5
184.1535	12.4
185.09161	46.3
186.15596	4.9
187.2403	9.8
188.15157	6.9
189.47984	8.4
190.17668	10.9
191.30806	14.0
192.30704	33.5
193.24162	11.3
194.10242	16.0
195.17755	40.6
196.28	12.2
197.15245	44.8
201.03606	5.2
204.22586	6.6
205.12195	16.2
206.90515	3.8
209.17035	28.5
211.0589	29.5
212.15729	32.3
213.09892	29.3
214.14862	4.2
215.21869	29.5
217.19641	22.5
219.20657	16.5
221.28143	11.6
222.29738	8.3
223.27921	6.8
225.30698	12.7
226.19882	6.5
227.17493	25.1
228.21863	23.5
229.3811	39.8
230.11685	10.1
231.40582	12.5
232.19232	12.0
232.98547	32.7
235.22726	38.3
237.25125	27.8
238.24387	19.7
239.23535	53.5
241.2179	18.1
242.96689	24.5
245.18576	35.9
246.34186	21.9
247.29266	27.8
249.21808	20.3
250.80255	58.6
252.55536	30.4
253.28442	45.3
255.17981	83.4
256.75949	38.3
258.26062	11.2
259.08865	62.7
260.21808	18.7
261.09674	23.0
263.34628	21.2
265.18317	30.5
267.20309	14.2
269.26648	61.8
271.3721	11.8
272.27527	8.8
273.35663	44.6
274.14102	17.5
275.41144	21.6
276.57367	8.6
277.25528	12.0
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279.17542	15.7
280.25293	5.5
281.34903	11.4
282.33704	9.8
283.28928	25.9
284.17722	11.8
285.18115	13.9
286.1369	38.2
287.17346	27.0
288.35611	17.7
289.28201	78.4
291.21194	49.8
293.18875	23.5
294.43832	8.7
295.26584	66.3
297.22812	29.3
298.20499	8.4
299.25644	12.8
300.20346	4.6
301.36432	31.7
302.22284	37.6
303.36667	37.7
304.16501	15.4
305.19717	47.5
306.2377	7.1
308.53067	23.8
309.33133	32.6
311.17331	13.2
313.2261	14.4
315.2959	17.9
316.33371	17.1
317.15189	17.9
318.23462	3.8
319.27185	42.2
321.26883	44.1
322.414	5.4
323.25748	7.8
325.24341	23.2
327.30734	83.2
328.61157	17.6
329.285	90.9
330.30569	17.4
331.37015	13.6
332.16614	2.5
333.37042	41.7
335.32535	34.8
337.15442	6.1
339.41473	41.0
341.10382	7.5
342.37628	3.3
343.2699	140.7
344.02341	9.4
345.25021	102.8
346.31622	21.7
347.29672	45.0
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349.33521	31.8
351.29822	11.0
354.6467	7.0
355.3732	17.5
357.49405	12.4
358.17654	16.3
359.62262	28.7
360.55267	43.9
361.34326	56.0
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365.11545	24.5
369.07617	5.6
369.707	6.2
370.32419	5.8
371.30963	15.3
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373.40659	19.2
375.2702	65.6
377.22778	30.2
378.00562	12.1
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381.27829	24.8
383.00873	31.5
383.66992	5.8
384.3187	9.4
385.33215	18.0
386.39825	50.9
387.37717	60.4
389.23987	17.6
390.25012	12.5
391.284	31.0
392.45084	16.7
393.1879	25.2
395.40833	8.4
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398.28931	16.8
401.30792	111.3
402.65393	24.5
403.28668	440.8
404.27426	12.7
405.39175	88.2
407.47375	3.5
409.23978	15.2
410.39053	35.9
411.92853	7.2
413.25253	76.0
414.59503	13.1
415.23581	7.4
416.3428	8.8
417.40079	52.0
419.39835	41.4
420.41058	11.0
421.23923	88.9
422.63046	12.2
423.37259	4.2
424.35345	19.3
425.55219	4.0
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427.3244	34.6
428.3746	10.2
429.38571	56.9
430.42441	3.2
431.21536	21.4
432.37045	8.7
433.55865	67.0
434.46582	4.1
435.21362	93.2
437.50507	13.2
438.289	26.0
439.5553	42.9
440.33771	21.3
441.41516	7.3
442.2113	29.7
443.28134	16.4
444.77057	82.4
445.43332	117.5
446.3129	13.2
447.56882	2.9
449.5517	11.5
451.3345	53.2
452.35193	12.2
455.37888	22.8
456.31082	64.0
457.38776	112.6
458.38708	34.6
459.27536	113.6
461.43735	33.9
462.25455	8.9
463.6033	12.6
464.46259	12.5
466.1835	8.7
466.92212	8.1
469.52383	39.4
470.43872	33.1
471.57468	71.8
472.77826	65.8
473.45691	300.9
475.35428	212.0
476.50949	34.4
477.39972	109.8
479.37369	15.2
480.47592	50.5
481.28952	4.4
482.20193	31.9
483.32834	3.8
485.88254	31.6
486.57745	17.9
487.51154	98.0
488.32913	36.4
489.25363	90.9
489.90506	5.8
491.39352	25.0
496.68924	11.7
497.32462	148.7
498.36511	320.9
499.36603	15.4
500.4874	6.4
501.35843	61.8
503.29199	22.9
503.9306	13.1
505.47626	32.4
510.9769	16.6
514.67322	255.9
515.39056	836.2
516.2973	333.8
516.92969	26.7
517.78497	4.3
518.40192	3.5
520.63629	2.6
521.81854	48.8
524.04468	83.3
524.90314	367.1
525.53119	15.7
527.40936	32.6
532.5213	139.0
533.38177	146.9
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009J06
PEPMASS=533.308594
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 97.9981) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009J06
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009J06
SCANS=3377
ADDUCT=[M+H]+
EXACTMASS=532.30129375
FORMULA=N/A
SPLASH=splash10-001i-0123590000-70c5e651a8c8b54159be
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap Velos
IONIZATION=ESI
CHROMATOGRAPHY=LC
97.16225	8.1
98.75996	6.5
100.07543	25.4
108.93279	29.9
112.10691	5.0
113.07129	37.8
116.13136	2.9
117.0674	4.4
119.08222	13.7
121.26376	37.3
122.07652	10.1
123.08105	87.9
124.08673	22.6
125.13037	7.4
126.96172	4.9
128.0188	9.4
129.21332	2.2
130.11864	16.2
133.06366	8.7
135.11098	3.5
137.1805	51.4
138.06845	14.4
138.99377	27.9
140.2016	10.5
141.19481	11.4
142.99921	4.0
144.11269	5.0
145.09474	2.9
146.24008	4.8
147.1284	8.1
149.11789	4.0
150.17975	5.3
151.1855	17.8
152.1351	19.3
153.10791	53.6
155.2386	22.5
157.11783	32.5
158.08612	25.2
159.28609	9.9
161.13232	16.4
163.0098	19.1
165.37961	15.2
166.22136	45.8
167.08191	5.0
168.2885	24.9
169.10385	9.1
170.12448	22.1
170.93497	16.1
172.26132	5.7
173.16464	21.1
175.17453	13.6
176.30112	18.8
177.10464	12.0
178.16554	14.9
179.20113	27.6
180.21771	15.0
181.11281	53.8
183.07477	43.1
184.21225	11.5
187.21213	22.3
193.17822	18.6
195.34471	9.4
197.0719	77.0
198.13484	9.1
199.09326	8.4
200.60556	4.8
202.32623	5.3
203.01929	12.4
203.8649	15.3
205.2802	7.8
207.15163	13.1
208.23245	15.5
209.17285	12.8
211.18283	38.5
212.15794	24.6
213.11905	34.8
214.17487	20.6
215.20386	21.7
216.1282	23.9
218.19739	4.5
219.05597	29.4
221.22528	39.2
222.14722	25.7
223.23935	24.4
225.12906	24.6
226.0621	5.7
227.30554	32.1
228.19888	15.7
229.10013	11.6
231.23407	9.0
232.09149	23.8
233.20715	17.4
235.16248	18.7
237.0903	18.1
239.18668	11.4
240.10703	3.8
241.29834	20.8
242.18512	24.4
243.1373	54.6
245.16931	11.4
248.22073	5.4
249.18265	18.7
249.88229	3.2
251.83371	61.3
253.15488	59.7
254.23926	15.7
255.20203	74.5
256.24298	23.1
257.26282	14.3
258.35526	15.7
259.13947	23.1
260.06549	18.0
261.14447	41.6
263.35172	12.2
264.16104	7.7
265.27646	14.5
267.25153	15.3
268.13272	7.9
269.15543	97.1
270.16171	28.2
271.27274	40.9
272.48019	20.9
273.44971	123.3
274.11969	13.6
275.05228	34.2
276.15198	7.5
277.16153	52.0
279.3096	25.5
281.21887	26.7
282.29907	12.8
283.25418	14.8
284.28632	55.9
285.25519	28.5
286.35638	33.6
287.26312	19.0
288.21979	31.0
289.19278	82.9
291.21701	58.8
293.23776	53.9
294.11008	8.4
295.46716	26.3
297.1394	29.7
297.95264	9.5
299.23209	20.6
300.35425	10.6
301.02032	35.2
302.30133	30.4
303.40421	35.1
304.20926	28.8
305.22147	62.9
306.09619	3.0
307.22546	70.5
308.35605	23.2
309.33279	82.3
310.31323	10.7
311.22314	56.3
312.17603	30.4
313.2178	25.6
314.17679	21.7
315.1163	21.2
316.80267	17.4
318.23022	25.3
319.15634	59.3
320.22464	26.6
321.29349	37.0
323.35138	16.0
325.25101	42.0
326.27606	5.5
327.21301	61.1
328.19266	59.6
329.28516	112.5
330.34592	13.9
331.28204	31.5
332.29205	32.3
333.21829	11.9
334.58386	19.6
335.26459	21.1
337.37125	20.3
338.1521	15.6
340.15826	14.3
341.21609	59.4
342.2605	29.8
343.29144	133.9
343.90619	4.2
345.24246	57.0
346.47095	18.9
347.29358	60.5
348.35962	4.6
349.39261	40.7
351.27466	65.6
352.35153	5.4
353.24017	27.3
354.22058	9.2
355.02887	19.2
356.18701	11.4
357.34595	45.9
358.40179	19.3
359.29929	111.6
360.2464	57.0
361.27667	52.5
362.24292	21.6
363.34686	56.3
365.11856	7.0
367.40094	22.1
368.47015	3.4
369.33542	47.5
370.44324	20.6
371.241	46.7
372.32193	8.9
373.28864	32.8
374.14001	7.6
375.40472	29.4
376.22919	12.8
377.23453	28.6
379.33188	40.4
381.25433	28.3
382.00555	6.8
383.2533	22.3
385.32327	87.3
386.16086	22.6
387.24066	49.2
389.25641	19.3
391.45062	45.6
392.62451	63.5
393.33102	9.3
394.30096	27.4
395.47101	7.1
396.28366	4.8
397.19516	23.1
398.04721	3.9
399.29678	53.6
400.40399	4.6
401.20319	77.1
402.29913	67.7
403.27011	420.7
405.31836	29.9
407.24197	44.2
409.27536	8.7
410.36639	19.3
411.23618	10.6
412.12793	19.0
413.16156	152.9
414.05658	13.2
414.84702	21.0
415.93359	167.8
417.28555	69.5
418.32608	3.5
419.30173	34.7
420.272	24.6
421.18311	3.5
422.59637	35.2
423.56732	21.9
424.51501	8.3
426.92963	9.9
428.30054	5.9
429.47388	43.3
430.31207	19.9
431.28488	92.0
432.00739	20.4
433.22668	126.9
434.07471	19.2
435.05707	179.2
435.84863	20.0
437.37054	11.1
438.51276	20.8
439.36282	65.9
440.28467	7.6
441.38245	4.4
442.5462	9.7
443.27802	21.8
444.45389	23.1
445.31516	219.8
446.25125	5.9
447.21527	18.0
449.85681	31.0
451.24411	33.5
453.29874	21.3
455.39877	31.1
456.44025	89.6
457.43011	109.3
458.22342	59.1
459.27112	105.4
459.92035	9.7
460.87341	4.7
462.14166	3.6
464.24783	11.8
465.12836	26.1
466.33511	4.0
469.50653	31.7
470.44559	36.5
471.30948	119.6
472.1843	50.6
473.42017	439.5
474.76175	347.5
475.43939	252.7
476.42282	11.1
477.11371	12.3
479.39325	51.2
480.55313	15.4
481.47238	22.1
482.40289	66.4
483.38681	10.7
485.20129	7.8
486.43655	5.9
487.41122	66.1
489.09036	135.7
489.76151	21.5
491.11374	14.9
491.94107	18.2
492.90057	21.5
496.45667	35.4
497.59009	111.5
498.33524	321.7
499.33347	6.3
501.38495	37.3
502.96942	50.4
503.68951	18.4
504.36304	9.8
505.62891	4.7
506.48215	2.4
507.1618	3.6
509.06299	8.7
513.44305	5.1
515.29694	863.0
516.30267	656.1
516.96594	59.9
521.79321	73.0
524.8316	997.7
525.45081	98.4
526.69806	5.8
527.43524	25.8
532.67902	764.0
533.30676	1623.5
533.94116	2245.8
535.11603	20.4
536.02197	4.5
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009J07
PEPMASS=533.308655
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 97.9982) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009J07
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009J07
SCANS=3378
ADDUCT=[M+H]+
EXACTMASS=532.301354785156
FORMULA=N/A
SPLASH=splash10-00lr-0112490000-0d3879bdcfb0c9f61c9e
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap Velos
IONIZATION=ESI
CHROMATOGRAPHY=LC
97.13171	12.4
98.13184	6.5
99.1973	8.1
110.28401	7.4
111.16833	13.5
113.09605	47.3
114.18024	12.2
115.18746	5.1
119.14924	3.1
120.19621	15.0
121.05215	5.6
123.12097	86.6
124.11044	40.2
125.03129	38.4
126.4057	10.8
127.10625	25.6
130.17952	4.8
131.0824	9.6
133.68829	7.9
135.17479	7.8
136.21323	11.3
137.19539	94.9
138.12708	8.2
139.05779	44.4
140.56732	12.4
141.88737	9.4
143.16849	8.0
144.13602	6.7
145.19754	7.9
147.19708	17.9
149.0694	23.4
151.15215	40.2
153.13074	22.9
155.03854	18.6
156.97205	6.8
158.20251	3.2
159.29285	61.1
160.11017	15.7
160.9839	4.5
162.05234	29.1
163.12122	27.1
165.30095	66.3
166.15964	37.5
167.15193	49.9
168.04042	2.3
169.07336	6.5
170.20312	13.6
171.20091	48.9
172.09564	5.8
173.3103	52.7
175.14487	27.3
175.89569	2.6
177.18994	28.6
179.18848	21.1
180.26813	34.5
181.17471	67.1
182.18951	11.1
183.10864	41.8
184.1109	35.5
185.29956	14.8
186.3414	3.2
188.26706	6.5
189.26447	23.8
190.2692	8.1
191.16711	48.8
192.20135	13.4
193.20566	86.6
194.18509	31.0
195.09929	59.9
196.12959	43.3
197.17786	41.9
198.26501	12.4
199.79935	23.4
201.10188	10.9
202.18512	10.9
203.2643	7.0
204.41164	6.6
205.20959	16.2
207.16769	28.7
209.11673	66.7
211.24783	101.2
212.1445	6.1
213.17035	8.4
214.25293	7.8
215.26135	35.4
216.46593	23.2
217.37019	27.1
219.29318	34.4
220.24873	10.4
221.31667	51.4
222.16986	13.3
223.18365	9.4
224.16745	3.4
225.16055	9.8
227.01764	27.8
228.13297	29.4
229.36728	60.1
230.34839	23.9
231.12411	28.9
232.5029	39.7
233.14111	5.1
235.21329	44.1
237.24533	45.5
238.29395	22.6
239.21832	12.0
240.15228	16.7
241.13544	14.8
243.13974	61.7
244.44196	21.2
245.29147	28.1
247.25644	20.5
249.18866	27.8
250.11676	11.5
251.78906	77.9
253.12985	71.7
254.22086	4.6
255.19839	176.2
257.24359	57.1
259.27563	45.0
260.24133	26.6
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262.1485	17.4
263.12589	35.8
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265.14597	52.4
266.26178	10.9
267.07501	39.1
268.25049	31.1
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271.00821	41.7
272.07483	30.9
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274.0199	7.4
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283.1355	34.6
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296.4581	6.2
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301.12128	99.7
302.37494	29.8
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430.31433	19.1
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440.21356	28.7
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445.39752	322.3
446.0546	7.8
447.27182	16.1
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449.27591	29.5
450.54556	7.1
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452.41299	38.3
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456.32309	113.6
457.47839	102.7
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461.46689	72.7
462.07538	12.0
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473.32196	869.2
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475.38086	411.6
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479.58569	98.5
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482.71762	60.3
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486.29736	39.9
487.41119	225.9
489.07541	194.2
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493.97498	5.9
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499.44861	15.9
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501.19788	84.6
502.43564	45.2
503.37564	71.7
504.36533	40.9
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506.39935	46.2
507.1326	14.0
511.15393	21.6
515.37415	2417.3
516.32733	1105.0
517.15509	43.8
518.26367	19.3
519.12994	6.8
521.94373	244.4
524.7616	1231.1
525.41113	215.2
527.50757	197.9
529.24213	3.2
532.48151	2033.9
533.41632	4193.2
534.41974	376.3
535.2381	12.5
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009J08
PEPMASS=533.308716
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 97.9982) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009J08
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009J08
SCANS=3379
ADDUCT=[M+H]+
EXACTMASS=532.301415820313
FORMULA=N/A
SPLASH=splash10-0159-0245890000-cb03e78dca05e8495ff3
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap Velos
IONIZATION=ESI
CHROMATOGRAPHY=LC
99.10716	2.7
107.25549	5.8
109.12198	7.4
112.0745	6.3
113.10905	45.3
114.17382	5.6
115.16074	16.7
116.12353	6.7
119.22647	8.8
121.16107	32.3
123.09683	61.8
124.1819	86.1
125.07872	12.6
126.9792	23.1
130.09402	30.5
131.1022	22.9
133.10391	16.8
134.26524	3.1
135.15625	27.6
136.11455	13.9
137.21478	112.9
138.16699	31.4
139.21561	8.3
140.09361	19.3
141.17542	21.1
142.10971	12.9
143.886	10.1
147.15036	12.4
148.26147	7.3
149.10803	20.4
150.17867	7.5
151.03757	17.3
152.11664	8.1
153.03409	49.9
154.40308	11.9
155.11658	74.1
155.97617	6.7
157.138	25.2
158.03307	36.7
159.14859	5.7
160.15736	6.2
161.16443	24.9
162.09784	12.1
163.06953	25.9
164.38693	25.2
165.1604	5.9
166.24001	11.1
167.12866	18.3
168.34129	3.5
169.13449	80.4
170.08478	13.3
171.2518	26.6
172.1586	7.1
173.19461	20.3
174.23308	5.0
175.13785	20.2
176.18419	22.3
179.16507	20.7
180.1317	3.5
181.17371	40.4
182.05452	33.7
183.17181	28.9
185.08643	17.0
186.17816	5.5
189.12607	16.8
190.08368	4.5
191.06357	38.2
191.86777	2.2
192.92184	11.4
194.1745	4.1
195.15988	43.7
196.07898	24.1
197.13882	43.5
198.18051	20.4
199.358	16.4
200.17545	2.7
201.23012	3.9
203.44057	7.2
204.39603	28.4
206.27609	21.1
207.01779	12.3
209.31258	58.0
210.1954	3.6
211.23172	30.5
212.16473	17.2
213.09514	4.2
214.31035	14.9
215.23039	28.2
216.18944	27.1
217.21284	5.4
218.28072	20.2
219.10928	93.2
221.15088	24.7
222.89993	5.1
225.11966	14.3
226.02698	12.5
227.17065	33.4
228.22086	25.6
229.22458	30.1
230.38858	20.1
231.12534	73.4
232.19952	15.9
233.16879	81.2
234.17471	9.1
235.19147	77.7
236.27145	4.4
237.13586	30.3
238.29019	9.8
239.1842	57.6
240.27032	9.2
241.20596	13.8
242.4364	5.6
243.23679	18.2
244.16418	24.5
245.17102	68.8
246.17023	42.4
247.19373	39.1
248.99619	40.6
250.05554	21.6
251.08597	29.7
251.90546	39.0
253.18509	107.2
254.68665	55.1
255.31128	28.0
257.2923	27.0
258.1799	20.3
259.14264	29.3
260.25229	34.0
261.16147	33.1
262.21396	24.6
263.1521	49.5
264.25656	8.8
265.17395	31.7
267.13092	29.5
268.19684	35.7
269.23685	33.4
270.98181	97.8
272.11841	29.1
273.24997	78.2
274.26395	23.3
275.31668	15.2
276.40488	5.5
277.22635	66.4
278.13748	14.5
279.21036	35.7
280.25217	8.5
281.15421	23.0
282.0083	4.0
283.21497	12.6
284.1507	4.2
285.20703	55.4
286.24509	21.6
287.17175	25.7
289.10068	82.6
290.17178	17.1
291.17392	66.3
292.13553	9.7
293.15201	21.6
294.73572	54.3
295.98718	19.5
297.23349	16.0
298.17358	13.3
299.17371	111.8
300.40714	60.6
301.16736	8.7
302.1452	40.6
303.16449	33.7
305.2207	88.8
306.62051	25.0
307.22986	96.0
308.18817	16.2
309.17484	58.5
310.1882	15.3
311.2355	35.6
312.31784	13.7
313.21948	113.0
314.32175	20.1
315.25085	35.7
316.29807	31.5
317.27457	34.3
318.29349	6.6
319.36859	20.5
321.25085	36.8
323.21265	47.6
324.03479	2.4
325.17188	52.6
326.35107	6.2
327.24542	62.7
328.23975	30.3
329.27798	60.5
330.18423	16.7
331.2168	85.9
332.12976	19.1
333.28693	100.7
334.27615	13.4
335.32254	25.1
337.29733	29.8
338.8447	11.5
340.30069	11.2
341.22299	78.4
342.11249	8.7
343.24408	226.2
344.36087	27.8
345.25854	93.4
346.27817	28.4
347.30038	90.0
348.02277	21.8
349.21674	71.2
350.41766	17.5
351.28629	15.1
352.15353	21.8
353.21555	3.6
354.29364	34.8
355.38214	29.5
356.38251	25.1
357.2341	30.8
358.04279	10.2
359.25998	75.0
360.224	52.6
361.332	29.0
363.19104	81.2
363.79971	11.3
365.18619	16.8
367.32202	5.6
368.53104	43.3
369.28452	38.4
370.3306	48.8
371.35724	51.7
372.31677	36.6
373.29999	37.3
374.56201	23.2
375.3598	56.5
376.55704	87.8
377.55612	18.0
379.29141	63.2
380.84747	20.1
381.46954	5.1
383.55692	11.1
385.20828	91.9
386.10349	15.2
387.35898	73.7
388.25751	6.9
389.30151	35.0
391.31036	31.8
392.64569	35.5
395.36179	11.8
397.09689	15.8
398.33444	28.1
399.33163	9.3
401.21783	80.6
402.34354	29.6
403.31088	331.4
404.21509	40.3
405.19186	109.1
407.05914	46.7
410.3006	23.3
411.1272	9.0
412.26456	36.2
413.21219	96.9
414.32629	17.9
415.43842	46.2
417.1879	97.0
419.24518	85.4
421.15311	33.7
421.76514	5.7
422.36618	6.4
425.14355	3.3
427.26727	15.6
428.23581	25.3
429.31302	103.7
430.80121	38.0
431.53928	15.2
432.27026	3.9
433.26428	31.6
434.13983	3.6
435.20792	125.7
436.05997	18.7
437.25604	24.9
438.30658	15.0
439.23557	51.9
440.1777	6.8
441.38132	22.1
443.2204	82.4
444.2655	12.0
445.34879	270.0
447.4072	16.2
448.05139	10.5
449.4335	15.3
450.19144	9.0
451.26282	38.5
452.31445	33.1
454.21945	8.1
455.38974	84.6
456.32483	143.1
457.35648	124.9
458.39246	108.0
459.38815	104.9
461.24759	62.9
463.26572	4.3
464.44363	8.9
465.17209	20.8
466.24374	8.0
469.54987	52.0
470.42365	34.1
471.35007	77.0
473.19037	447.5
474.14752	72.6
475.18137	311.8
476.16592	30.1
477.21619	25.1
478.44785	4.9
479.2869	8.1
480.45392	14.4
481.33191	7.0
482.39178	48.1
485.83707	50.1
487.39975	166.6
488.70508	61.9
489.35114	215.8
491.31262	24.3
492.91013	12.9
494.4491	43.4
497.21793	283.1
498.30713	375.1
499.26538	41.6
501.29022	84.4
502.13913	6.4
503.29617	47.9
505.52368	46.3
506.64526	12.3
514.49341	139.2
515.42072	1260.8
516.3598	1127.2
517.65936	31.5
518.46783	4.7
521.09869	15.7
521.92285	156.0
522.71863	16.1
525.01343	838.9
527.55096	59.1
532.41357	406.0
533.33441	925.3
534.17883	66.9
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009J09
PEPMASS=533.309753
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 97.9993) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009J09
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009J09
SCANS=3380
ADDUCT=[M+H]+
EXACTMASS=532.302453417969
FORMULA=N/A
SPLASH=splash10-014i-0245970000-c3ad986dd3aaaaa1b62e
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap Velos
IONIZATION=ESI
CHROMATOGRAPHY=LC
97.07859	2.6
98.39867	11.3
99.05695	7.6
102.18285	3.7
109.1685	11.7
110.92558	7.9
112.1785	4.9
113.12825	38.1
117.20457	4.9
119.0755	11.0
121.19331	20.9
122.12725	11.4
123.0935	78.9
124.14391	19.9
125.04202	24.4
127.06152	6.2
131.03226	17.4
135.14206	8.8
137.07678	37.4
139.0197	25.2
140.18643	6.7
141.13159	16.6
143.08705	7.2
144.12238	4.2
145.19202	7.4
147.1209	17.4
149.14009	5.7
151.02103	4.2
152.16914	7.0
153.09973	11.6
154.23062	9.4
155.04391	37.6
156.04161	8.0
157.14343	30.3
158.07985	25.5
159.24327	10.3
160.12651	5.5
161.30647	3.5
163.20651	3.7
165.30794	12.1
166.2598	6.0
167.23792	20.7
168.19019	10.5
169.20013	16.4
169.93608	12.9
172.23909	7.5
173.42494	5.4
174.10721	4.0
175.12766	5.6
176.25751	6.6
177.18588	26.6
178.45963	25.0
179.23257	23.1
181.18564	59.5
182.07916	26.4
183.06522	17.5
185.13629	15.9
186.19415	18.4
187.26852	3.2
188.34821	12.9
189.13492	5.9
191.27515	17.2
192.28183	7.1
193.22614	33.3
194.16301	3.5
195.19812	58.9
196.13666	17.3
197.29414	35.7
198.27003	15.5
200.06262	6.2
201.17346	6.1
203.19974	34.3
205.10355	11.3
207.0816	10.5
209.06598	4.6
210.26721	26.2
211.21939	40.3
212.12781	20.5
213.11905	16.2
215.18878	20.7
216.36188	15.0
217.1848	13.2
219.31946	11.5
220.16635	27.0
221.20898	18.0
222.37218	6.0
224.21695	8.2
225.18546	9.7
226.09659	8.4
227.20877	32.3
228.13034	17.9
229.25696	28.7
231.21384	21.4
233.18756	20.9
234.27823	5.8
235.24158	34.8
237.1683	32.0
237.78085	8.6
239.28802	8.9
240.20938	9.8
243.26953	51.0
244.2178	18.5
245.24057	36.7
246.27661	24.8
247.1868	28.0
248.30673	2.8
249.26328	29.3
251.20251	45.4
253.19406	68.4
255.16251	43.5
256.34964	31.3
257.11517	47.2
259.27533	8.2
260.15753	5.1
261.30945	18.2
262.6228	32.3
263.36496	6.9
264.1597	13.1
266.44666	14.3
267.17343	24.7
268.21344	7.9
269.21564	7.6
270.09802	16.5
271.21533	55.6
272.33963	12.4
273.23721	23.9
274.13641	6.5
275.24072	23.8
277.31549	31.5
278.34296	7.6
281.211	39.9
282.19821	6.7
283.20187	26.3
284.37512	5.4
285.29413	31.4
286.27936	20.7
287.55563	15.9
289.272	33.5
290.08176	16.2
291.29776	39.8
292.16025	7.0
293.18817	22.3
294.32513	10.0
295.53696	25.7
297.17493	2.4
298.24979	12.1
299.35342	14.5
300.22983	32.0
301.22849	26.5
302.27771	4.5
303.26242	60.4
305.35764	33.7
307.39291	10.9
309.3194	44.4
310.24286	9.5
311.19589	47.3
312.50217	4.3
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314.23746	14.1
315.21149	21.7
316.15543	8.5
317.50632	6.7
318.31729	23.5
319.2316	15.6
321.198	27.8
322.96149	10.1
326.52557	25.1
327.26611	46.0
328.31802	52.5
329.28473	45.1
331.26941	12.0
332.31522	8.3
333.21152	64.7
335.28717	37.5
336.24277	17.5
336.97284	5.4
337.60236	14.9
339.62845	28.8
340.3913	18.5
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342.27655	31.8
343.19073	132.3
345.27527	88.4
346.15298	10.3
347.29364	53.1
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349.28058	10.7
350.26382	5.9
351.39438	26.9
353.32559	4.1
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359.43594	27.2
360.3334	61.5
361.34042	42.3
363.12283	44.4
364.50082	3.3
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368.24866	28.3
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373.30133	21.9
374.42651	32.2
375.45258	58.6
376.32474	9.0
377.27444	11.0
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379.25708	31.0
382.32938	12.4
383.19281	3.3
384.43442	5.6
385.33771	49.0
387.35593	29.5
388.77512	12.0
389.42822	48.5
391.9025	17.7
393.24185	3.7
393.87057	10.7
394.88821	4.4
397.39008	7.0
398.26752	8.9
399.42404	15.5
400.68448	22.1
401.34027	39.2
402.43774	41.1
403.37384	340.9
404.25906	20.1
405.59436	42.0
406.3754	16.2
407.26788	27.3
409.3877	9.0
413.14005	63.8
414.3667	11.2
415.38879	48.7
416.18903	10.6
417.23959	54.0
419.28949	46.8
421.35785	41.1
422.8992	10.0
426.42194	5.7
427.40247	30.6
429.32178	27.6
431.30209	66.4
432.19781	13.0
433.27682	50.6
435.10614	164.2
435.74277	3.1
437.3479	4.8
438.23795	17.3
439.26541	48.1
440.14166	13.8
441.40302	26.1
442.16504	29.0
443.54889	20.8
444.35449	58.3
445.47623	90.3
447.40598	6.2
450.32309	6.7
451.19293	15.3
452.62064	11.2
453.41858	15.7
455.45187	16.3
456.34299	88.3
457.23413	37.1
458.3765	51.2
459.37387	73.8
461.37411	55.0
462.35699	8.2
465.242	9.6
467.45746	5.0
469.43488	61.8
470.42191	13.0
471.43466	39.2
472.16422	4.0
473.30844	354.2
475.13196	165.3
476.07809	8.8
477.39706	34.4
479.44278	37.9
480.34912	29.4
482.42572	4.4
483.6759	3.2
484.45126	7.2
485.2836	17.5
486.4249	2.5
487.41199	78.1
489.37897	118.2
490.29532	12.4
491.42487	26.5
496.26797	16.0
497.36807	134.0
498.27158	177.0
499.25229	13.4
501.33633	88.0
505.44769	33.5
508.96042	13.6
512.57764	6.4
513.47577	20.6
514.65588	225.4
515.43085	1055.1
516.35748	449.0
518.13525	17.6
522.09991	86.5
524.02551	43.5
524.94989	369.7
527.50806	16.0
532.64294	155.6
533.48834	204.1
534.80328	3.6
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009J0A
PEPMASS=533.422388
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 98.1119; buddy atomic difference: 7C, 14H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009J0A
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009J0A
SCANS=3381
ADDUCT=[M+H]+
EXACTMASS=532.4150884000001
FORMULA=N/A
SPLASH=splash10-00l5-0964430000-26732aec21cbc1f5d108
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
95.04791	73.0
95.08443	62.0
105.07494	56.0
107.08345	93.0
108.08877	65.0
109.09909	217.0
109.69599	53.0
111.07387	112.0
119.08649	73.0
123.1201	79.0
124.25196	32.0
129.04724	124.0
131.08766	82.0
133.07855	35.0
133.10115	106.0
135.1183	238.0
144.71329	75.0
145.10143	219.0
145.39108	31.0
147.12166	61.0
149.10208	64.0
149.13216	111.0
153.11909	75.0
154.13348	86.0
157.11026	47.0
159.10786	57.0
159.13318	117.0
161.1021	77.0
165.12944	80.0
171.09378	62.0
171.10931	64.0
175.14656	101.0
177.13336	90.0
179.16069	42.0
181.11116	42.0
184.11093	84.0
190.16405	108.0
194.39622	110.0
195.10271	99.0
195.14488	156.0
196.14085	70.0
203.13713	63.0
203.18304	83.0
205.16429	103.0
207.16248	53.0
207.18773	33.0
209.1671	72.0
213.16205	70.0
215.14903	59.0
217.81949	67.0
218.19322	74.0
219.22122	53.0
220.04054	60.0
231.19649	72.0
233.18338	122.0
235.14394	81.0
241.20197	81.0
244.23419	89.0
246.20113	81.0
247.24358	161.0
251.25032	74.0
258.2496	95.0
262.24588	52.0
263.23676	61.0
265.23431	125.0
265.26141	178.0
266.88278	44.0
273.73206	64.0
282.28726	77.0
285.23196	70.0
286.27011	98.0
289.16946	63.0
290.81699	68.0
293.25659	51.0
299.21494	72.0
299.27304	67.0
301.25781	122.0
303.25757	43.0
305.20914	53.0
305.25641	43.0
309.11084	60.0
316.24359	123.0
320.28009	59.0
321.27982	64.0
323.20667	64.0
329.28607	74.0
333.21637	58.0
335.28531	94.0
339.27841	63.0
342.25476	80.0
343.32053	60.0
345.29034	50.0
347.25272	39.0
347.2926	64.0
359.29828	38.0
363.13766	43.0
376.24881	56.0
378.28503	75.0
381.68387	50.0
385.30994	60.0
387.29501	64.0
389.80536	74.0
393.19925	52.0
399.30658	37.0
402.94012	50.0
403.32748	34.0
405.34052	56.0
408.7742	66.0
409.80331	68.0
413.37601	98.0
421.27768	76.0
421.34335	56.0
423.36298	83.0
424.37555	54.0
425.33133	62.0
427.29211	56.0
431.42499	124.0
435.2757	52.0
441.32999	66.0
441.36981	290.0
442.36481	182.0
443.36816	49.0
448.92429	82.0
453.78552	48.0
460.38095	79.0
477.40707	49.0
489.40726	52.0
489.83414	37.0
494.20834	40.0
505.37137	59.0
515.40637	101.0
516.40723	138.0
517.47913	54.0
531.33405	55.0
531.36182	50.0
533.263	35.0
533.31995	73.0
533.43671	446.0
534.41016	78.0
534.47119	45.0
535.4942	67.0
1176.85803	35.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009J0B
PEPMASS=533.424755
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 98.1143; sirius atomic difference: -3C, 10H, 1B, 7N, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009J0B
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009J0B
SCANS=3382
ADDUCT=[M+H]+
EXACTMASS=532.41745502
FORMULA=N/A
SPLASH=splash10-00lr-0779430000-8c5e90d20d4c76b10fe4
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
95.08732	122.0
107.08265	136.0
113.09119	72.0
119.08835	115.0
120.29062	80.0
120.92593	34.0
121.1143	131.0
121.16272	57.0
133.1062	136.0
135.11826	108.0
149.1382	83.0
151.11667	69.0
165.08664	75.0
170.86021	48.0
172.8465	51.0
177.13107	82.0
192.11247	93.0
201.19928	68.0
213.17281	71.0
217.20306	67.0
217.95691	86.0
221.15137	70.0
227.16705	76.0
231.1068	102.0
247.2458	106.0
251.05222	68.0
251.24202	56.0
255.1713	44.0
259.79471	43.0
262.18323	52.0
262.26822	75.0
274.79852	66.0
282.2861	74.0
283.27066	108.0
285.25067	76.0
291.80026	60.0
309.1076	60.0
313.24347	82.0
316.784	91.0
317.27884	70.0
317.80923	103.0
318.7912	135.0
319.80289	79.0
321.18295	84.0
321.23508	97.0
329.22418	44.0
329.27884	48.0
332.30991	82.0
337.27664	55.0
341.82849	67.0
347.29672	58.0
352.8118	54.0
359.30753	54.0
361.79315	155.0
367.37372	44.0
376.28348	69.0
379.26465	99.0
397.79947	72.0
408.79803	69.0
413.3382	63.0
421.31857	37.0
423.35016	66.0
435.33514	30.0
441.35361	53.0
441.38837	78.0
453.76175	58.0
453.81915	57.0
459.39719	81.0
460.38272	58.0
471.75244	53.0
483.37939	66.0
490.48126	32.0
515.40546	57.0
531.37769	35.0
532.41742	73.0
533.40912	126.0
533.48047	54.0
534.46466	68.0
534.49347	77.0
535.32806	54.0
536.42419	64.0
537.61389	58.0
822.97192	26.0
991.65411	38.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009J0C
PEPMASS=533.426606
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 98.1161; sirius atomic difference: 11C, 14H, -3O; buddy atomic difference: 1C, 14H, 4N, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009J0C
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009J0C
SCANS=3383
ADDUCT=[M+H]+
EXACTMASS=532.419306110118
FORMULA=N/A
SPLASH=splash10-001j-0393150000-c3b966ffbf33ef83ab18
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=SCIEX
INSTRUMENT_MODEL=TripleTOF 5600
IONIZATION=ESI
CHROMATOGRAPHY=LC
59.0631	0.1
149.12856	0.0
159.11868	0.1
163.151	0.1
177.1626	0.0
178.08566	0.0
185.1302	0.1
189.15935	0.1
195.03474	0.8
195.05481	0.0
201.16309	0.0
206.0831	0.0
215.17612	0.0
229.19569	0.0
237.08266	1.1
240.22824	0.0
247.24014	0.3
263.0274	0.1
264.21649	0.0
265.25577	0.1
270.91577	0.1
271.24094	0.1
282.21866	0.0
282.27997	1.1
295.03528	0.0
295.17099	0.1
295.29999	0.2
311.27487	0.1
329.2869	0.1
346.13107	0.0
347.22562	0.5
347.25916	0.1
347.29874	0.3
347.31619	0.0
365.23972	0.0
472.97943	0.2
491.20389	0.2
533.28906	0.1
533.34235	0.3
533.39612	0.0
533.43506	1.7
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009J0D
PEPMASS=533.431824
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 98.1213) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009J0D
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009J0D
SCANS=3384
ADDUCT=[M+H]+
EXACTMASS=532.424523730469
FORMULA=N/A
SPLASH=splash10-00lr-0012390000-9663680814001134dd10
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap Velos
IONIZATION=ESI
CHROMATOGRAPHY=LC
114.97082	4.1
124.02003	10.9
125.0569	15.0
126.15607	3.3
133.11945	5.8
137.06071	11.0
138.25291	9.9
142.04549	8.5
147.08026	8.8
149.16844	15.2
151.16948	14.8
157.26689	12.2
159.25525	3.8
167.08755	15.8
173.20839	37.2
180.97369	25.8
189.3875	11.0
195.1478	13.6
197.05331	3.6
203.11555	6.8
207.19005	31.4
208.21407	34.2
211.08136	12.3
214.2104	4.5
217.15363	2.7
222.10162	2.6
223.25101	8.6
228.23737	7.0
234.233	4.8
235.091	2.2
237.05246	27.7
241.3042	3.7
247.29025	8.5
248.28336	20.4
249.3201	13.7
251.37585	16.0
252.85452	13.5
267.20743	13.7
268.66272	10.8
269.28934	6.5
271.29813	6.6
274.15216	15.7
278.16125	3.6
279.26855	15.4
281.39703	13.0
283.37766	23.2
291.32065	3.0
293.32208	28.5
310.43735	4.8
311.36945	16.7
312.35297	5.4
313.34726	7.4
317.48438	18.3
319.29285	19.7
320.58527	5.1
324.51868	41.5
325.29742	11.3
326.47128	153.2
327.57642	5.8
329.28781	25.0
331.43704	6.3
339.49905	9.4
340.41794	6.4
343.15219	8.8
345.34039	29.5
346.43542	17.3
347.29965	46.3
349.63901	6.3
353.23837	13.3
359.67798	7.7
363.45532	21.6
364.59241	7.3
365.58887	6.3
371.34061	9.6
377.41675	21.3
378.50763	13.6
379.44711	41.3
381.58603	5.9
383.49005	5.7
385.62332	8.3
387.57843	8.9
389.4621	15.3
391.49515	4.1
393.19525	2.8
395.64902	22.0
401.59387	8.8
402.23419	17.3
407.11053	7.3
409.55255	4.3
413.42154	9.7
414.51306	7.0
415.6871	13.4
417.63513	28.3
419.75195	24.9
420.60785	9.4
421.34735	10.8
423.33832	5.2
433.44113	9.3
435.60175	15.4
436.59338	4.2
439.66644	4.1
443.33276	30.7
445.57971	4.9
446.43509	11.3
450.60974	9.9
456.50357	10.2
457.5097	29.0
459.55032	38.4
461.51697	6.6
463.42804	5.9
465.60522	11.3
473.5665	91.4
474.43124	9.4
475.522	76.4
476.67953	38.8
477.62955	36.2
478.34717	6.1
485.59961	15.8
486.64191	4.5
487.58459	39.1
488.4216	4.3
489.71594	28.0
490.65656	3.9
491.69058	10.7
495.11703	20.2
497.59238	42.1
498.58887	32.4
501.69662	21.1
502.66547	3.2
503.63239	8.9
505.61139	36.7
506.57263	10.4
514.59717	5.1
515.61346	530.6
516.5943	113.4
517.62756	7.5
525.25787	122.0
532.53992	53.5
533.66602	1052.7
534.63757	148.3
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009J0E
PEPMASS=534.39182
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=36.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 99.0813; sirius atomic difference: 4C, 9H, 3N) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009J0E
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009J0E
SCANS=3385
ADDUCT=[M+H]+
EXACTMASS=533.38451954
FORMULA=N/A
SPLASH=splash10-001i-0233290000-57e959480e1ab2594e6d
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
81.06792	35.0
95.0824	15.0
98.03401	27.0
99.07883	29.0
109.0966	31.0
113.09499	31.0
119.08813	23.0
121.10265	27.0
123.08111	21.0
123.1194	28.0
127.90935	24.0
133.06487	27.0
133.09821	61.0
135.08054	25.0
140.9846	27.0
141.0554	25.0
141.07466	23.0
141.12752	27.0
142.02162	18.0
143.96843	28.0
147.1147	47.0
149.05037	20.0
153.12671	26.0
161.06374	21.0
163.15453	32.0
165.08591	12.0
167.03831	26.0
169.15413	23.0
173.02187	24.0
175.00369	20.0
175.14755	48.0
176.99263	26.0
177.16081	21.0
181.10268	22.0
181.12126	24.0
183.1194	27.0
184.06935	34.0
185.13106	25.0
186.61194	30.0
192.14806	28.0
198.10991	32.0
198.24754	13.0
199.15019	35.0
204.13322	21.0
205.15674	37.0
208.15729	14.0
209.14857	35.0
213.10284	18.0
213.15724	19.0
218.32147	33.0
222.14981	26.0
222.22603	22.0
222.99838	19.0
223.16666	60.0
227.13637	21.0
229.15573	21.0
232.04919	23.0
235.14339	26.0
235.18896	28.0
237.64275	28.0
239.09459	30.0
239.17798	23.0
239.9492	11.0
240.17255	40.0
241.16298	26.0
241.19107	24.0
243.16818	24.0
245.15472	28.0
246.16017	19.0
248.14319	17.0
249.19138	41.0
251.19586	24.0
252.63879	29.0
257.22333	23.0
258.74988	38.0
259.16553	33.0
261.12796	16.0
261.15195	15.0
262.21164	26.0
263.16632	17.0
263.20172	24.0
264.26285	15.0
265.14163	16.0
265.20319	22.0
270.1543	36.0
271.20288	24.0
271.24982	27.0
274.18362	33.0
275.19464	16.0
276.23468	24.0
277.18585	21.0
277.20673	28.0
279.22931	65.0
282.17459	20.0
283.17685	21.0
283.23761	24.0
289.17905	53.0
289.21219	37.0
291.2298	27.0
292.18484	21.0
295.08896	25.0
295.22952	26.0
297.24261	19.0
298.29736	36.0
299.19266	11.0
302.69666	19.0
303.41211	19.0
304.26706	18.0
305.20883	40.0
305.23639	21.0
306.5571	28.0
307.18304	23.0
307.94989	27.0
309.2135	35.0
309.95419	22.0
316.22934	45.0
317.23434	19.0
321.24921	39.0
323.20721	23.0
323.25583	23.0
324.29184	23.0
325.28854	13.0
328.16592	19.0
329.28751	18.0
331.26135	16.0
334.26361	59.0
334.7561	29.0
335.22083	13.0
335.26083	52.0
336.23187	26.0
337.22809	28.0
337.2612	41.0
338.25653	26.0
339.23495	17.0
339.76544	25.0
341.28122	24.0
345.30841	15.0
347.29462	26.0
349.21628	17.0
353.2449	38.0
356.28137	29.0
358.27533	13.0
359.25525	24.0
362.25278	22.0
362.36966	91.0
363.18069	28.0
363.29654	21.0
363.38394	20.0
364.38214	27.0
366.36633	29.0
366.90945	14.0
368.15143	19.0
370.78958	26.0
371.09518	16.0
371.24948	16.0
371.72141	30.0
374.20499	34.0
375.26376	28.0
376.19363	30.0
377.07489	21.0
378.20859	28.0
378.24619	24.0
379.9967	18.0
380.39774	55.0
381.22849	22.0
381.39627	70.0
384.25342	22.0
385.02811	27.0
387.35574	23.0
390.35559	29.0
391.28525	15.0
391.32959	19.0
393.30466	22.0
393.34509	21.0
395.3342	15.0
397.37064	86.0
398.3782	25.0
401.30594	66.0
402.34241	18.0
405.27667	20.0
406.31622	26.0
407.27484	37.0
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413.26431	19.0
414.3045	23.0
416.31586	24.0
416.64325	34.0
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417.31027	42.0
417.38232	15.0
419.35141	13.0
421.36948	21.0
424.26886	22.0
433.29788	18.0
438.35294	19.0
440.94226	15.0
445.2496	26.0
449.25543	16.0
449.37039	20.0
453.22617	18.0
453.34308	40.0
455.14841	14.0
455.27612	24.0
455.34738	20.0
458.36569	16.0
461.22543	17.0
461.3533	19.0
462.27151	19.0
463.2872	14.0
466.32803	21.0
469.32675	41.0
470.04947	12.0
472.28894	23.0
472.32794	17.0
473.2821	24.0
473.37485	32.0
475.82748	21.0
476.25284	35.0
477.40289	23.0
479.29202	26.0
480.27435	31.0
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483.36719	28.0
484.18106	20.0
487.22995	21.0
489.42963	21.0
490.39447	21.0
492.21225	24.0
492.362	28.0
492.98526	24.0
495.27347	53.0
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496.0524	19.0
496.29199	17.0
497.20892	13.0
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499.37686	83.0
500.40976	22.0
501.39819	43.0
502.37903	22.0
503.31116	19.0
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507.28979	26.0
512.37634	38.0
512.89935	33.0
513.39362	31.0
514.36151	12.0
514.4021	16.0
514.53265	21.0
515.33673	26.0
515.37573	89.0
516.30035	19.0
516.37616	14.0
516.42566	48.0
517.33179	15.0
517.38342	43.0
518.38538	41.0
519.32581	24.0
519.39825	70.0
519.65649	18.0
530.66504	12.0
530.70563	30.0
531.13068	21.0
531.36566	744.0
531.43994	25.0
532.23578	25.0
532.3656	398.0
532.4411	39.0
533.18585	26.0
533.38013	735.0
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535.20526	18.0
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535.34589	81.0
535.39447	259.0
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536.22772	34.0
536.27246	133.0
536.35718	27.0
536.40796	88.0
536.9231	19.0
537.29712	18.0
537.34137	120.0
537.38354	43.0
537.51007	23.0
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538.2843	19.0
538.35352	64.0
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538.43732	34.0
538.5249	22.0
539.29126	26.0
539.38831	22.0
541.09283	16.0
543.32489	17.0
546.31421	13.0
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577.35291	18.0
637.15851	16.0
647.2821	19.0
649.39325	16.0
687.51257	23.0
788.70905	35.0
801.37189	17.0
1053.67139	18.0
1902.95032	14.0
END IONS

BEGIN IONS
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IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
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DATACOLLECTOR=helenamrusso
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INCHI=N/A
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PUBMED=N/A
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USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009J0F
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ADDUCT=[M+H]+
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MS2_EXPLAINED_INTENSITY=N/A
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239.16115	67.1
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245.37859	7.0
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247.20692	61.3
250.25829	246.3
251.11998	39.4
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277.25232	56.5
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287.21982	9.6
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383.29001	177.9
384.29111	65.3
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387.3287	21.3
389.17706	34.1
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402.30862	75.7
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421.28116	26.2
424.20395	73.2
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433.2442	176.1
433.31573	81.5
434.74557	9.8
435.37448	50.7
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451.8313	98.1
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456.2775	102.3
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462.27545	29.6
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471.13428	27.6
474.25897	54.9
475.21893	54.5
480.33499	68.1
480.41016	30.5
481.36911	44.1
481.40948	31.4
484.73279	124.6
488.21255	131.8
498.07779	44.3
498.30103	27.9
498.43198	142.0
499.35928	15.1
502.14584	38.0
502.23697	134.5
502.26648	119.5
502.35626	19.8
503.35379	13.2
516.23932	40.2
516.37598	187.1
516.41571	127.0
516.45386	116.4
517.39154	370.2
517.85059	26.5
518.80585	42.8
534.17059	14.9
534.29004	20.4
534.39032	1930.2
534.45453	485.8
534.51434	188.7
534.89313	29.0
535.2309	5.0
535.33398	1127.7
535.39624	1524.3
535.52869	30.0
535.64203	24.2
535.69855	27.4
535.90405	14.0
535.98749	6.0
536.39813	25.0
539.65027	33.2
540.83929	24.7
866.56537	157.3
END IONS

BEGIN IONS
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CHARGE=1
MSLEVEL=2
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COLLISION_ENERGY=30.0
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FILENAME=C26_library_final.mzXML
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IONMODE=Positive
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DATACOLLECTOR=helenamrusso
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USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009J0G
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END IONS

BEGIN IONS
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SMILES=N/A
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INCHIAUX=N/A
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1911.60339	20.0
1929.58545	20.0
1970.03516	20.0
1993.4696	92.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009J0I
PEPMASS=535.371277
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 100.0608) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009J0I
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009J0I
SCANS=3389
ADDUCT=[M+H]+
EXACTMASS=534.363976855469
FORMULA=N/A
SPLASH=splash10-00b9-0001291000-9bdaa0f6ab947e5d1c4d
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
150.38226	5.8
151.2041	2.9
152.1813	61.1
153.16112	15.8
154.22523	37.1
155.24701	221.8
156.20024	76.2
157.17877	45.1
157.97008	3.5
159.34245	17.0
160.31425	12.0
161.3282	41.4
162.24684	58.4
163.24803	44.8
164.29355	68.9
165.23163	56.3
166.23567	46.7
167.14246	50.5
168.22235	114.4
169.28236	82.5
170.4545	48.4
171.23175	30.3
172.33049	42.8
173.2691	54.1
174.27213	40.3
175.24629	97.9
176.29773	25.1
177.28351	21.5
178.19341	46.9
179.03491	14.1
179.90225	63.8
181.27249	69.5
182.25137	25.8
183.24429	150.3
184.23865	38.5
185.18387	46.7
186.35046	83.2
187.32635	41.2
188.22226	43.2
190.15005	352.0
191.50439	44.5
192.21141	99.2
193.24678	105.0
194.34157	23.7
195.29474	108.6
196.40839	130.1
197.27255	53.1
198.19467	195.7
199.16669	70.3
200.1861	91.9
201.26022	94.3
202.24771	157.1
203.33586	46.2
204.21722	326.1
205.28653	15.0
206.07736	59.1
207.05852	153.2
208.2861	92.5
209.2357	92.2
210.33037	170.3
211.26193	43.2
212.26434	73.3
213.28398	131.6
214.46722	227.3
215.37845	105.8
216.4431	192.5
217.21794	707.1
218.26178	145.8
219.3042	59.8
220.19183	73.6
221.2532	158.0
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223.15747	103.0
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225.27245	102.3
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229.21509	993.3
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231.25192	552.1
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233.34534	498.2
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236.90088	55.9
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238.50513	50.7
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240.30984	76.2
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242.40237	200.0
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244.26451	165.6
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247.32587	132.9
248.37057	115.5
249.21909	97.0
250.35638	65.4
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252.27203	44.8
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255.26236	509.8
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261.25482	220.5
262.23523	282.4
263.20392	159.9
264.22015	663.1
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266.16278	143.5
267.91409	82.6
269.21744	351.9
270.29822	158.5
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272.26773	606.6
273.25995	540.6
274.41196	159.9
275.3089	188.7
276.28815	806.8
277.36688	264.4
278.32587	681.0
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280.49973	185.3
281.36584	174.2
282.29193	226.3
283.38855	202.9
284.37189	308.8
285.50739	150.2
286.33966	307.1
287.47711	253.0
288.45859	196.3
289.30899	448.2
290.33441	509.1
291.27597	1132.1
292.28766	288.1
293.47589	222.2
294.41422	139.8
295.34967	69.8
296.29382	68.9
297.27344	408.1
298.34753	599.0
299.20993	177.0
300.2193	285.2
301.26425	956.1
302.32541	304.8
303.28113	1812.0
304.29645	298.9
305.31763	996.4
306.43103	271.4
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308.29782	202.8
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310.3678	141.9
311.37067	202.2
312.29187	396.7
313.27252	167.3
314.33951	448.7
315.48856	487.5
316.3623	321.9
317.28574	793.0
318.40967	322.2
319.32434	2327.6
320.31235	459.8
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322.47406	93.9
323.17053	161.9
324.35309	141.7
325.42114	300.1
326.31165	243.2
327.29413	180.4
328.31134	280.6
329.28479	1014.2
330.43112	212.1
331.31195	486.6
332.332	382.3
333.43878	266.3
334.45215	154.3
335.43182	242.1
336.42245	58.1
337.53497	104.9
338.47327	136.5
339.41116	81.1
340.50262	185.8
341.34393	349.8
342.31332	140.5
343.54654	386.6
344.38586	382.3
345.26636	830.4
346.33591	1079.3
347.29071	1272.9
348.35498	163.7
349.30145	220.2
350.16241	89.5
351.24591	282.6
352.36621	168.7
353.25403	258.1
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356.33173	166.6
357.30725	283.5
358.40692	444.6
359.45697	320.5
360.38058	360.0
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362.49243	220.1
363.4494	197.7
364.35114	219.4
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366.34753	146.7
367.1821	191.4
368.17261	156.6
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370.33545	452.7
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373.41125	347.4
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377.47882	268.5
378.34784	408.7
379.43176	278.3
380.25214	152.9
381.14832	274.7
382.31107	220.7
383.37158	213.8
384.64575	257.9
385.43066	245.9
386.32547	495.8
387.43774	542.0
388.38046	779.2
389.3764	442.0
390.4903	274.2
391.5813	222.0
392.52008	307.8
393.58148	348.9
394.22052	239.8
395.26233	460.2
396.15411	262.7
397.05786	178.0
398.09314	226.7
399.28137	511.1
400.24701	429.3
401.47827	418.6
402.43408	372.5
403.41333	554.4
404.65295	387.2
405.85779	617.9
406.76868	299.1
407.59363	399.1
408.4704	242.5
409.49677	270.0
410.46881	418.3
411.66895	205.8
412.42328	196.4
413.2663	386.1
414.24878	474.6
415.30981	448.1
416.22876	332.4
416.85132	157.4
417.48419	391.6
418.30164	400.4
419.4137	685.4
420.53156	572.4
421.56421	422.1
422.40906	579.0
423.54822	340.7
424.3576	209.4
425.29578	343.9
426.13721	301.6
427.39307	827.4
428.3009	501.0
429.11261	735.4
430.07422	325.1
430.74664	331.9
431.47107	330.1
432.48676	577.1
433.27673	340.4
434.29041	606.2
435.42334	697.8
436.34357	375.6
437.30878	528.3
438.35864	497.7
439.25928	595.8
440.17914	322.9
441.28406	635.6
442.25763	421.8
443.54407	721.2
444.47437	629.5
445.48138	613.1
446.47333	523.8
447.55267	687.0
448.32611	454.5
449.40198	880.9
450.57233	767.2
451.65063	317.2
452.60864	818.3
453.58533	458.0
454.41736	736.8
455.51648	896.4
456.6189	722.3
457.50098	424.5
458.54718	539.8
459.62909	685.2
460.61047	727.0
461.69965	1083.1
462.65656	845.1
463.39484	458.1
464.22235	677.5
465.04224	815.9
466.01666	799.9
467.21576	850.8
468.21082	1259.4
469.42389	592.9
470.51184	1069.2
471.43921	656.1
472.31683	796.5
473.25336	581.0
473.97668	230.1
474.85486	1183.5
475.80981	615.8
476.43945	1022.9
477.38861	1631.9
478.60382	1480.3
479.68939	1005.6
480.45673	2626.1
481.47681	875.0
482.57648	1273.3
483.55402	966.9
484.49469	1095.9
485.64252	1479.6
486.47498	1089.4
487.1991	1307.4
488.23895	1373.0
489.43304	1598.3
490.55914	1554.0
491.76178	2564.2
492.50751	6829.2
493.63464	1318.1
494.61938	1894.0
495.82074	1906.1
496.8208	1623.1
497.72528	1249.4
498.56567	1381.5
499.58002	2707.9
500.69153	2095.3
501.58569	2320.2
502.44562	2540.5
503.26788	1976.0
504.30481	3076.3
505.09546	1377.1
505.8938	3726.4
506.57843	5482.3
507.62213	3586.3
508.32965	642.7
509.02795	3368.1
510.21802	3104.4
511.15692	3375.2
512.20349	4914.1
513.13293	3712.4
514.12781	3569.8
515.08258	3778.8
515.92377	3850.8
516.5874	9928.3
517.48596	12944.8
518.51001	14160.2
519.44049	5447.3
520.28485	6682.5
521.08569	4957.9
521.7052	6486.9
522.67108	15841.5
523.76819	20003.4
525.09375	25987.6
525.86859	17903.6
526.56537	30401.3
527.74121	5238.3
528.48413	2646.0
529.13525	1077.6
530.12683	149.2
531.12842	75.9
532.08209	26.4
532.86304	5.9
534.54633	305.3
535.56335	208.2
536.74402	200.1
537.88159	168.3
539.20331	501.4
540.21185	474.2
541.45624	836.5
542.49097	523.9
543.56763	847.6
544.3407	805.7
545.22272	776.6
545.85162	430.4
546.61908	463.0
547.50287	1083.5
548.44739	660.8
549.13269	352.7
549.85925	811.6
550.84674	869.6
551.77423	707.2
552.65973	596.0
553.409	1073.9
554.16693	1054.7
555.20898	840.5
555.81909	696.7
556.54163	1131.6
557.61945	813.3
558.42834	516.8
559.2298	981.4
560.16272	942.4
560.98621	398.1
561.72357	1119.8
562.54004	329.7
563.22186	1325.2
564.43353	1105.8
565.39972	570.8
566.1073	1018.4
567.09113	905.2
567.97589	386.0
568.62695	1048.6
569.48322	779.1
570.32623	969.5
571.40802	889.1
572.29474	1324.1
573.08844	968.7
573.69135	257.4
574.33502	703.5
575.36273	644.8
576.25604	913.2
576.9873	291.7
577.85132	951.1
578.92981	1295.0
579.82556	1043.5
580.76135	1047.4
581.55872	1013.1
582.34662	372.4
583.17224	704.0
584.12024	1603.4
585.46716	903.4
586.51294	1150.4
587.25269	1061.1
588.08838	1083.3
589.36157	1327.6
590.54639	2024.6
591.57623	839.6
592.41083	710.5
593.42725	993.1
594.22125	879.5
595.05072	929.6
596.12933	768.6
596.90063	663.2
597.50574	743.1
598.3429	593.0
599.39954	1206.2
600.25604	873.2
600.95282	447.3
601.68048	825.6
602.72498	821.9
603.54114	925.0
604.53894	999.8
605.31897	559.3
606.29968	1428.5
607.6142	1050.3
608.67334	602.7
609.63025	921.0
610.81708	1075.5
611.58057	387.2
612.37445	900.1
613.59308	983.8
614.46417	811.0
615.50452	1300.0
616.41785	781.2
617.40808	628.9
618.40149	946.5
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620.21075	1064.5
621.43658	1295.5
622.7312	991.8
623.64465	674.6
624.30664	487.7
625.21173	726.1
625.9682	555.8
626.7276	454.9
627.68274	465.4
628.66382	787.2
630.112	766.9
631.22003	731.2
632.26971	517.8
633.07758	555.6
634.27563	770.6
634.89539	275.7
635.57312	701.1
636.52399	787.9
637.4455	867.7
638.42938	723.8
639.59973	594.5
640.63293	533.3
641.59332	500.0
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643.39911	349.3
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645.72693	590.0
646.75128	305.3
647.83362	696.8
648.68176	605.2
649.41681	419.7
650.36926	607.3
651.49811	568.1
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653.37354	395.5
654.60913	436.5
655.44116	442.3
656.38989	364.7
657.64789	533.4
658.50665	273.4
659.35657	533.6
660.5639	619.3
661.49353	267.9
663.11945	582.7
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665.38251	816.1
666.45282	578.4
667.61975	385.3
668.71002	382.8
669.62738	482.0
670.69318	459.4
671.44385	127.7
672.11041	272.3
673.1073	257.0
674.43762	509.2
675.35345	595.3
676.32715	385.0
676.96265	333.5
677.81226	304.2
678.7417	257.7
679.56665	293.6
680.60638	724.1
681.69763	326.0
682.42096	196.4
683.02899	93.1
683.64392	456.7
684.73291	671.2
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687.08655	574.8
688.23602	400.9
689.47754	200.8
690.42023	237.2
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692.26843	195.3
693.28101	277.8
694.20013	318.4
695.13898	194.5
695.83771	137.4
696.75763	258.6
697.87933	365.1
698.8457	366.6
699.60718	153.3
700.53711	203.9
701.37891	327.4
702.22821	182.3
703.42102	348.1
704.552	246.7
705.70148	321.8
706.83514	317.4
707.75342	284.2
708.57642	138.6
709.20898	257.2
710.18213	233.8
710.91772	266.3
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712.82025	129.0
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714.79193	96.6
715.83197	142.9
716.6239	230.4
717.52747	198.9
718.69238	327.2
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720.71039	127.9
721.89282	183.7
722.60382	130.9
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725.84186	191.5
726.55237	110.5
727.66968	292.0
728.52795	155.0
729.41949	125.6
730.75818	263.6
731.71075	131.1
732.7016	158.8
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735.44495	166.4
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737.35693	105.1
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740.28497	164.5
741.65985	116.2
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744.09161	369.8
745.19305	239.3
746.63751	128.3
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750.31854	268.6
751.32306	282.3
752.30969	98.6
753.33521	96.4
754.40613	79.3
755.65997	136.9
756.7403	82.0
758.16943	351.0
759.56873	294.1
760.50012	74.8
761.41357	108.9
762.27881	145.6
763.14734	101.4
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765.55164	168.9
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767.93085	164.1
768.7182	78.4
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770.61853	48.1
771.60602	52.4
772.47107	97.4
773.43591	122.4
774.70551	102.6
775.86786	58.1
776.61139	106.8
777.53479	102.1
778.48376	81.5
779.51837	85.7
780.67993	165.5
781.68347	61.1
782.64136	99.3
783.5835	77.9
784.90344	59.2
786.17108	241.2
786.9538	164.6
787.62372	98.7
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790.89886	54.3
791.81561	174.3
792.83099	33.6
793.57843	80.2
794.40875	62.9
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796.54761	87.2
797.52612	149.6
798.46283	106.1
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800.59027	94.4
802.06348	119.6
802.96844	90.2
803.62665	43.6
804.59949	209.3
805.45294	92.0
806.6344	87.8
807.71838	82.6
808.495	25.3
809.6756	31.3
810.61304	46.8
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812.28833	93.0
813.41943	108.9
814.45483	156.8
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816.54889	167.7
817.54614	81.1
818.86121	84.3
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820.83362	62.9
821.51172	17.1
822.3587	94.1
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825.63818	50.5
826.74988	99.0
827.58972	91.1
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830.5285	80.3
831.65143	80.1
832.72302	39.3
833.3988	44.8
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837.48828	21.5
838.60077	45.9
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840.73053	62.2
841.62878	57.1
842.38562	35.2
843.62805	44.0
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846.6897	16.3
847.61694	102.9
848.32281	99.5
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850.0639	15.8
851.01483	66.8
851.89539	25.4
852.60272	19.5
853.5058	22.5
855.49445	131.2
856.52136	58.1
857.31818	55.6
859.14191	43.2
859.74927	36.6
860.51807	18.1
861.69629	52.0
862.60608	46.9
863.60199	62.8
864.5144	4.0
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866.086	54.4
866.76965	54.9
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870.54285	38.6
872.7019	44.4
873.80084	41.3
874.71265	25.3
875.83221	54.8
876.74402	51.9
877.70758	71.5
878.85687	45.1
879.60126	63.2
880.69226	28.4
881.6333	28.3
882.50226	9.6
883.23926	27.4
885.1358	60.5
885.93073	61.5
886.73114	18.2
887.51587	50.8
888.53754	17.7
889.64014	32.0
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891.88977	33.5
892.75262	32.6
893.66614	60.7
894.65387	87.0
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896.69287	12.7
897.73273	52.8
898.56122	111.3
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900.66833	27.0
901.71643	20.5
902.73444	6.0
903.54547	27.8
904.64655	92.2
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906.79504	14.5
907.41907	13.0
908.68634	30.0
909.72528	8.7
911.31024	21.0
912.6687	23.6
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920.75165	13.5
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924.62244	28.0
925.91785	12.4
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930.66248	40.2
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934.06464	6.3
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936.61804	5.3
937.48877	3.5
938.69769	55.1
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940.67371	17.2
941.81311	104.3
942.97638	28.7
943.73669	38.1
944.67847	38.7
945.79559	84.4
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950.65033	15.3
951.88391	15.4
954.33356	27.0
955.21191	24.0
955.81891	48.6
956.77734	33.2
959.89606	9.0
960.61316	6.8
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963.8045	13.3
964.88324	26.8
966.76959	29.1
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969.6424	11.5
970.54517	2.4
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981.83447	10.7
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989.93665	9.2
990.92877	45.1
992.78198	25.4
993.64484	15.0
994.3183	20.0
995.70062	7.1
998.72339	14.5
999.90491	3.9
1000.57941	10.4
1001.74579	45.1
1004.90405	12.5
1006.42773	20.0
1007.65576	10.9
1008.72614	3.9
1009.65271	5.4
1010.70361	6.0
1011.81384	29.5
1012.98401	3.6
1014.69763	8.8
1018.14307	3.1
1020.05524	29.2
1020.67456	8.0
1026.03674	4.7
1026.91394	9.2
1028.45544	27.7
1029.99597	5.5
1030.72437	3.3
1032.71338	2.2
1040.81726	10.7
1043.73633	24.5
1046.83228	14.9
1048.08923	21.3
1049.68774	3.5
1054.31287	35.7
1055.46924	21.2
1058.58423	7.8
1059.62537	5.7
1064.58606	13.9
1072.56958	8.6
1075.98938	8.6
1077.62317	18.8
1078.49207	12.5
1079.90088	14.6
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009J0J
PEPMASS=535.374674
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 100.0642; sirius atomic difference: 4C, 8H, 2N, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009J0J
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009J0J
SCANS=3390
ADDUCT=[M+H]+
EXACTMASS=534.367373860593
FORMULA=N/A
SPLASH=splash10-0561-0910000000-05ade6921540d20cee49
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
101.071	3263.1
102.05486	2382.9
107.08576	6959.2
109.1013	13423.5
111.08062	2739.2
113.09604	5481.3
119.08572	3430.7
121.10137	7999.0
123.11693	4760.4
124.12032	1547.4
129.0661	15159.9
130.05013	26342.4
133.10117	3893.2
135.08046	5399.1
135.1169	3278.3
137.13277	2231.5
145.1015	1940.6
147.07655	25798.4
147.11693	3691.8
149.09634	1848.9
149.13263	1428.7
161.13269	5275.1
163.14771	1493.5
173.13297	1955.1
175.11157	1520.5
175.14827	6189.3
175.68237	1450.2
177.12759	3283.2
177.16412	3576.0
182.08171	2508.8
189.16333	2221.0
201.16403	3594.4
203.1795	3140.7
212.84328	1432.2
215.17902	2161.6
227.18013	2022.7
245.19006	1674.0
245.22615	1414.7
253.30385	1552.7
261.18451	1538.4
264.12326	1950.8
269.15018	1493.7
281.14981	1884.9
329.28439	2642.4
330.20694	1552.0
347.29498	2346.5
371.29465	4523.3
388.3197	3301.0
406.3334	2034.7
417.12173	1466.8
499.35464	1777.2
517.36407	6074.3
518.36456	2111.1
535.37793	3775.3
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009J0K
PEPMASS=535.394695
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=36.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 100.0842; sirius atomic difference: 6C, 12H, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009J0K
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009J0K
SCANS=3391
ADDUCT=[M+H]+
EXACTMASS=534.38739528
FORMULA=N/A
SPLASH=splash10-000i-0234190000-482a8ffe7673ec95b2c2
MS2_EXPLAINED_INTENSITY=N/A
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BEGIN IONS
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FRAGMENTATION_METHOD=CID
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BEGIN IONS
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535.30164	25.0
535.35382	93.0
535.39655	571.0
536.3175	28.0
536.4043	208.0
537.23364	32.0
537.29285	26.0
537.36493	56.0
537.41052	54.0
538.38129	18.0
538.4137	32.0
539.20038	25.0
539.36536	25.0
540.43506	21.0
543.45129	21.0
755.4519	31.0
789.00098	23.0
790.02625	28.0
897.58362	25.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009J0R
PEPMASS=535.399539
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=36.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 100.089; sirius atomic difference: 6C, 12H, 1O; buddy atomic difference: 6C, 12H, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009J0R
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009J0R
SCANS=3398
ADDUCT=[M+H]+
EXACTMASS=534.39223946
FORMULA=N/A
SPLASH=splash10-000i-0124190000-e02bb8d19010bf835d24
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
90.97912	23.0
95.0878	46.0
99.08411	73.0
99.96093	25.0
107.28171	46.0
119.0748	32.0
121.10158	61.0
143.10765	24.0
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154.01773	30.0
163.11285	25.0
173.13225	30.0
175.14761	26.0
187.15251	26.0
189.16684	38.0
193.16193	54.0
193.40413	33.0
197.1884	34.0
204.99051	38.0
205.19096	34.0
207.15216	34.0
207.21498	26.0
223.17445	79.0
234.15791	38.0
239.16821	18.0
241.1844	26.0
249.18184	30.0
251.19467	27.0
252.78571	38.0
253.14624	78.0
255.02647	25.0
264.24216	41.0
267.18124	32.0
273.2576	36.0
277.21899	34.0
278.22177	28.0
279.12387	31.0
279.22607	22.0
280.07037	18.0
281.53955	22.0
281.85907	20.0
282.15454	33.0
282.27036	23.0
283.23825	18.0
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290.18585	37.0
295.12256	16.0
295.2254	21.0
299.32385	16.0
307.25708	30.0
309.18073	26.0
311.22446	43.0
329.27921	20.0
330.16721	22.0
331.25119	36.0
333.27917	35.0
337.22995	64.0
338.22794	20.0
339.1857	26.0
339.25107	527.0
340.25668	213.0
343.19482	38.0
345.2742	28.0
347.29041	37.0
359.18243	30.0
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361.27893	37.0
363.31522	30.0
365.30658	17.0
367.16846	24.0
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373.27557	25.0
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376.24823	22.0
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387.28192	23.0
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387.36295	44.0
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424.28616	27.0
434.18713	16.0
457.40555	27.0
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473.33835	16.0
474.34723	18.0
478.36325	21.0
479.34799	32.0
481.37128	32.0
483.39664	29.0
484.38196	24.0
485.396	21.0
490.27307	70.0
491.30106	21.0
499.35028	40.0
499.44424	36.0
501.39587	95.0
502.35791	20.0
503.41013	128.0
504.27176	24.0
506.13293	34.0
507.23434	20.0
507.79977	20.0
512.99634	24.0
514.13843	18.0
515.28503	25.0
519.40247	71.0
520.41577	16.0
521.42163	147.0
528.01746	23.0
531.98553	20.0
532.38696	27.0
532.43512	20.0
533.23358	24.0
533.29443	69.0
533.38269	402.0
534.18176	25.0
534.34723	33.0
534.39532	240.0
535.29071	25.0
535.39648	968.0
536.40582	316.0
536.63306	40.0
537.36841	96.0
537.41046	331.0
538.29071	52.0
538.41333	79.0
539.34503	27.0
539.40668	63.0
539.64398	28.0
551.29205	29.0
555.52966	27.0
864.93219	23.0
892.35828	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009J0S
PEPMASS=535.401428
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 100.0909; sirius atomic difference: 6C, 12H, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009J0S
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009J0S
SCANS=3399
ADDUCT=[M+H]+
EXACTMASS=534.394128222656
FORMULA=N/A
SPLASH=splash10-00lb-3955420000-545a2d45e2015fce70aa
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Orbitrap Fusion
IONIZATION=ESI
CHROMATOGRAPHY=LC
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69.07025	14360.3
79.05469	15054.5
80.35683	2130.5
81.07025	60146.0
83.04929	7103.5
83.08594	25904.5
85.06483	6831.8
85.10135	7252.9
86.09655	6908.5
87.04444	50824.4
88.76772	2508.1
89.06005	4319.6
91.05456	15019.7
93.07028	36698.5
95.04937	3021.4
95.08595	68988.8
97.02856	3764.9
97.06519	14620.2
97.10157	22178.3
99.04404	6512.0
99.08085	13662.6
101.0599	6180.7
104.10735	46146.3
105.07031	23691.9
105.11045	7057.9
105.43937	2225.8
107.04908	3477.5
107.0859	24188.4
107.57856	2591.6
109.06514	5783.5
109.10163	37972.0
111.0444	5760.3
111.08057	8437.4
111.11697	7670.6
113.06026	5689.3
113.09631	8674.9
115.03596	1938.9
115.03937	22378.7
115.07571	2861.3
117.07024	12945.9
119.08595	29223.4
121.06485	6666.6
121.10162	34700.8
123.08089	11154.5
123.11732	26152.7
125.05974	6893.0
125.09644	22827.7
127.07557	3312.9
127.11206	3608.9
129.06995	10262.5
131.08582	20985.6
133.06505	3963.4
133.10155	24794.9
135.08047	9455.4
135.11729	20361.8
136.12029	3486.4
137.09631	10963.0
137.13263	6361.0
137.94638	2146.0
139.07568	4800.2
139.11189	10103.3
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141.09117	2556.5
141.12753	7165.8
143.08566	9977.1
145.10159	28566.7
147.08049	7591.4
147.11739	20555.5
149.09605	9175.4
149.13303	14531.7
150.07336	2764.5
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153.09102	4452.7
155.08571	8154.6
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159.11723	19550.1
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161.13275	22965.2
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165.16417	2903.9
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167.10669	3175.4
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171.1176	13433.3
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213.16409	12561.6
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219.13799	7912.4
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255.15785	3092.8
255.1749	8694.9
255.21101	8216.4
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257.19006	10646.8
257.22714	3807.6
259.16946	9553.6
259.20584	3103.7
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415.2851	6216.2
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463.35828	40086.4
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471.38333	4874.2
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481.36877	63213.6
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518.39215	4425.3
535.03607	9962.5
535.30096	11697.0
535.3988	75485.8
536.10693	3856.8
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009J0T
PEPMASS=535.424805
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 100.1143; sirius atomic difference: 4C, 12H, 4N, -1O; buddy atomic difference: 9C, 12H, 2N, -3O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009J0T
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009J0T
SCANS=3400
ADDUCT=[M+H]+
EXACTMASS=534.4175046875
FORMULA=N/A
SPLASH=splash10-03di-3592240000-c369c8b738b03d5e356d
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
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99.04455	8.0
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99.11556	9.4
104.10774	317.7
109.10181	364.6
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111.04313	293.2
111.07896	66.8
111.11346	24.4
115.07236	92.4
121.06489	217.1
121.09733	29.3
123.07714	104.4
123.11454	178.2
125.09588	201.1
125.1316	17.0
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127.11027	47.4
131.08505	224.2
133.09962	125.8
135.0755	31.0
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137.09558	48.0
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138.17421	5.0
139.034	259.5
139.11043	196.3
145.09834	141.3
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147.11798	55.6
149.095	39.6
149.12993	190.9
150.13652	84.0
151.07965	25.0
151.14929	235.1
152.10753	70.3
153.12579	85.7
156.14195	24.0
159.0759	90.7
161.13303	196.2
161.1821	7.6
163.10904	84.5
163.14838	206.8
164.1088	60.6
165.12502	25.5
166.09439	146.0
171.10304	168.1
172.99245	149.1
175.14413	11.2
177.12123	179.1
179.13579	105.3
179.17709	73.9
183.11414	209.2
183.16942	7.6
184.07222	58.6
185.07471	87.0
189.16428	95.6
190.1617	32.1
191.1797	20.0
199.0145	26.3
201.12434	37.6
201.16072	96.8
202.17152	73.0
205.11873	141.9
205.39357	15.0
217.59509	33.2
218.07626	43.8
219.13486	174.1
221.1487	101.4
221.19046	5.0
224.17403	22.1
229.19057	77.2
230.16167	209.3
230.20624	19.0
233.21397	19.0
235.03891	44.1
235.12747	54.5
235.16362	83.2
235.20329	109.8
236.23628	258.9
236.2776	14.0
237.14818	214.5
241.19537	109.9
243.20549	77.7
245.22435	205.7
251.19521	21.0
253.18988	83.7
255.15559	397.7
255.2077	64.2
255.24953	5.1
255.45338	12.0
257.15054	33.7
259.19989	24.7
262.25189	4201.8
262.41592	92.1
262.44565	21.7
262.55991	40.4
262.78949	11.0
263.15753	40.4
263.23047	59.5
264.26663	81.1
265.17773	79.4
275.20319	626.8
275.62155	12.0
276.20648	75.5
276.26855	7.0
277.21796	56.7
277.2879	43.2
279.23032	107.1
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280.26166	409.7
285.11423	86.0
285.29456	11.0
286.05664	65.1
287.27277	94.3
291.1893	55.9
291.23474	75.3
293.20871	286.0
293.24942	74.0
295.37338	32.1
295.78629	9.2
297.07321	36.1
299.26688	35.6
302.61514	110.6
313.24426	60.2
323.27072	52.8
327.02176	44.2
327.3074	28.0
328.34625	11.3
329.28027	219.0
329.34894	11.0
335.25659	47.6
337.2298	301.3
338.19397	54.8
340.25601	48.5
341.27774	138.4
343.29825	62.7
345.27295	119.6
345.76157	22.0
347.29089	126.3
348.25327	39.3
353.16083	6.4
355.29434	35.1
359.21912	53.0
359.29593	50.2
361.31531	69.3
363.23557	40.3
369.27844	84.1
373.29538	85.7
373.34622	30.0
374.065	11.2
375.30588	149.6
375.35922	131.0
382.27573	7.3
385.30692	23.1
386.23621	47.3
387.28882	115.5
387.82239	8.2
388.58365	9.0
389.27643	69.0
389.30368	172.2
392.2843	136.1
392.35071	7.0
401.2298	26.6
401.34824	16.0
403.35828	16.0
405.30746	29.4
410.15717	159.9
419.31577	104.7
419.35492	262.9
419.42606	7.1
422.10638	28.0
429.26624	89.3
430.28415	67.1
433.41779	65.9
434.3179	20.3
435.31113	80.0
435.37646	194.2
439.33102	42.5
451.2276	10.1
453.39569	52.2
453.44687	8.1
455.36731	59.0
457.40701	72.3
458.40704	27.1
460.68076	13.0
465.33475	50.4
465.39615	92.4
467.38562	83.2
472.09296	18.3
478.39368	61.3
481.35364	57.2
481.39313	69.1
481.43561	53.7
483.37567	19.7
483.75137	18.3
485.27194	19.1
485.38379	119.6
486.40839	48.6
492.24146	126.2
495.28436	112.6
499.37045	109.8
499.40909	132.4
499.44571	158.4
500.09448	52.0
501.39154	211.4
503.2793	25.6
503.32611	46.0
503.4039	30.6
504.28708	37.9
504.33752	65.1
504.41116	39.3
514.6889	8.3
517.33508	102.2
517.38922	465.2
517.43225	247.9
517.65222	13.2
517.81805	20.7
518.16327	105.2
518.2984	9.0
518.33105	23.1
518.4212	119.5
518.49365	322.2
523.53693	95.0
534.96954	85.1
535.29156	30.3
535.40057	1328.5
535.52734	95.3
536.34515	76.0
536.40363	567.6
536.4917	111.7
536.98187	19.0
537.20752	51.0
649.02942	25.0
721.97485	31.1
967.52454	67.3
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009J0U
PEPMASS=535.436972
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 100.1265; sirius atomic difference: 7C, 16H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009J0U
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009J0U
SCANS=3401
ADDUCT=[M+H]+
EXACTMASS=534.429671941497
FORMULA=N/A
SPLASH=splash10-000i-3900040000-7f5af2c4d8d7eb9cc4f8
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
71.0861	2936.5
79.05446	9347.7
81.07027	23374.3
83.04926	3107.7
83.08571	14741.8
85.06491	2950.2
87.04405	2080.5
90.10315	1594.6
91.05443	7759.9
93.0659	1386.4
93.07029	14601.3
95.0803	2741.0
95.08571	25703.9
97.0647	5702.1
97.1015	7740.2
102.05504	2297.2
104.07082	2667.9
105.06967	8161.4
107.08575	10791.2
109.10143	12457.9
111.11677	5333.5
117.07014	1982.8
119.08559	6836.6
121.10128	16698.1
122.07112	4962.5
123.0415	2573.0
123.08029	3104.8
123.11694	5355.0
125.09621	2761.6
126.09184	11464.7
129.07019	1970.1
131.08536	2646.6
133.10184	8784.6
135.1165	4401.7
137.03581	2874.0
137.04619	58344.2
137.05904	8092.1
137.0961	3787.1
137.13292	2247.3
139.10246	2178.2
139.11211	35241.1
141.12651	2458.1
145.10176	3640.5
147.11653	6758.4
148.06003	4280.9
149.13258	4489.1
151.07567	2935.1
151.11143	1804.0
159.11665	2022.0
159.32088	1504.5
161.13194	2056.0
161.86311	1631.4
165.0549	10963.6
165.12706	3044.5
165.16315	1870.1
167.10368	5091.5
175.14737	2520.1
177.1265	1772.6
183.06377	2108.1
189.16345	4855.5
201.1636	1955.4
211.05972	3345.6
217.19576	2711.0
235.2058	4269.2
249.18443	2118.3
279.2323	9569.9
311.25604	1576.5
329.28375	3463.3
347.29538	16057.0
361.31006	4516.5
379.3201	5977.6
447.21487	3332.4
463.28247	2266.9
467.39005	1920.1
476.25681	2668.8
495.26236	1858.4
497.43323	1947.8
507.27747	2697.3
517.42212	4212.6
535.26758	68472.2
535.40375	48521.2
536.27142	7286.1
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009J0V
PEPMASS=535.440475
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 100.13; sirius atomic difference: 7C, 16H; buddy atomic difference: 7C, 16H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009J0V
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009J0V
SCANS=3402
ADDUCT=[M+H]+
EXACTMASS=534.433174872453
FORMULA=N/A
SPLASH=splash10-0671-9811010000-ff1aeae98c49068658cb
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
55.01858	33217.4
55.055	13283.9
56.02183	675.2
56.05834	635.7
57.03419	1175.5
57.07066	8422.0
67.05486	20081.4
69.07048	83333.6
69.3642	605.4
69.48684	7193.4
70.07386	4203.5
71.04974	3691.6
71.08604	7833.4
74.09697	1129.5
79.05473	8424.3
79.36122	584.8
80.05833	686.0
81.07039	30015.5
82.07365	2932.8
83.0494	5267.5
83.08597	11978.4
85.06523	3101.3
85.10181	2682.6
87.04461	1409.8
88.1541	639.9
89.05994	1020.8
90.97748	686.4
91.05455	6190.0
93.07027	16889.6
94.07327	781.7
95.08591	29687.6
96.08914	1425.3
97.06513	6467.1
97.10152	12770.5
98.10443	615.8
99.08071	3235.6
101.05997	1186.9
105.07001	4863.6
107.08577	9960.6
108.08937	859.9
109.06522	743.1
109.10139	18562.2
111.04432	810.6
111.08048	3953.6
111.11703	7095.6
113.09621	1105.1
114.78002	564.4
115.07549	763.4
117.06966	1218.0
118.33746	569.4
119.08558	9538.6
120.96629	9052.3
121.10126	20663.1
122.10451	1406.7
123.0807	3515.5
123.11691	11775.3
125.0962	4210.2
127.07549	714.5
128.95377	1390.6
131.0856	4356.1
133.10126	11351.3
135.0804	2523.0
135.11691	9871.3
136.08383	691.8
136.12057	781.0
137.06009	920.7
137.09615	7540.1
137.13243	3015.6
139.07552	890.4
139.11168	79454.2
140.11508	5135.6
141.12704	1536.8
142.02652	4481.4
145.1013	3741.8
147.11688	8497.4
148.12048	708.8
149.09627	1485.4
149.13261	4154.4
151.1114	1488.9
151.14796	1573.3
153.09021	947.9
153.12697	974.3
155.10725	667.6
157.10069	829.2
159.1169	2965.6
161.1326	4500.0
163.11174	1384.8
163.14815	3190.9
164.00798	7371.2
165.12711	3110.3
165.16362	1507.7
167.10602	1233.2
171.11613	1588.0
173.13277	2425.9
175.14821	1536.2
177.16397	754.7
181.12199	982.0
184.88707	754.9
185.13159	702.7
187.14836	1561.6
189.16396	9492.1
190.16698	936.2
191.14365	1232.1
191.17896	1502.3
195.13731	884.5
198.96559	774.4
199.14854	1477.2
201.16362	1010.6
203.12772	890.9
205.15903	1358.5
205.19528	2859.1
207.17424	5708.9
215.179	708.3
217.19516	3966.9
219.21059	1198.6
223.1691	1028.3
231.17506	830.4
231.21053	2665.0
233.22667	1310.7
235.16864	1249.8
235.20596	6281.5
243.20944	1044.9
249.18436	1522.6
249.22165	2699.8
251.23619	794.3
261.22226	1249.2
262.92374	753.3
263.20038	1540.0
265.21704	754.7
270.24301	852.1
277.21454	1594.7
279.23175	14795.7
280.23483	3080.8
283.18695	2641.1
293.24765	763.3
297.89389	632.2
311.21848	2783.0
311.2597	2592.8
319.29797	705.2
324.92276	703.0
329.28201	4460.8
330.28668	840.1
345.27805	832.2
347.29434	25993.0
348.29663	3616.1
355.26038	707.6
361.30991	7107.0
362.31479	904.7
379.32071	9856.3
380.32498	2632.9
435.24756	1095.8
449.37894	846.0
467.39062	1521.1
485.39798	3736.5
486.40732	751.2
499.41696	1314.6
503.40952	1008.2
517.42719	4987.5
518.42804	1245.7
528.02771	883.2
534.39215	10048.2
534.51373	4439.9
535.26837	7503.8
535.39594	17482.6
536.27356	2522.5
536.39075	3620.9
536.43201	4818.6
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009J0W
PEPMASS=536.367486
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 101.057; buddy atomic difference: 3C, 7H, 3N, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009J0W
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009J0W
SCANS=3403
ADDUCT=[M+H]+
EXACTMASS=535.36018556495
FORMULA=N/A
SPLASH=splash10-00kr-0122290000-e64affa8432705352fb9
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=SCIEX
INSTRUMENT_MODEL=TripleTOF 5600
IONIZATION=ESI
CHROMATOGRAPHY=LC
81.07103	0.0
83.08002	0.0
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100.11012	0.0
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125.00223	0.0
125.10018	0.0
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133.09367	0.0
136.93008	0.0
137.0614	0.0
145.10187	0.0
147.0614	0.1
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153.09048	0.0
155.10085	0.0
159.11629	0.0
161.09195	0.0
161.13234	0.1
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165.12799	0.0
166.0603	0.0
175.15294	0.0
179.10997	0.0
184.07266	0.3
187.14322	0.0
189.12816	0.0
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195.04147	0.0
195.13704	0.0
200.16284	0.0
203.14601	0.0
207.04178	0.0
215.18599	0.0
217.00699	0.0
217.15916	0.0
217.19519	0.0
218.95421	0.0
219.21428	0.0
221.08636	0.0
221.1555	0.2
223.16243	0.0
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237.1443	0.0
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255.15082	0.0
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339.26291	0.0
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406.33865	0.0
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495.20755	0.0
495.22888	0.1
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503.11151	0.0
518.34296	0.0
518.36572	0.1
518.3916	0.0
518.45978	0.0
519.1228	0.0
519.14288	0.0
519.15735	0.0
519.40222	1.2
519.45557	0.0
536.16479	0.2
536.18402	0.0
536.19696	0.1
536.24341	0.0
536.26904	0.0
536.30835	0.2
536.36871	2.0
536.44727	0.1
536.46692	0.0
536.49152	0.0
536.85211	0.0
539.04364	0.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009J0X
PEPMASS=536.372288
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 101.0618; sirius atomic difference: 1C, 12H, 1N, 2O, 1P) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009J0X
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009J0X
SCANS=3404
ADDUCT=[M+H]+
EXACTMASS=535.364988439013
FORMULA=N/A
SPLASH=splash10-000i-0122390000-058409a84ff7c41d9e1c
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=SCIEX
INSTRUMENT_MODEL=TripleTOF 5600
IONIZATION=ESI
CHROMATOGRAPHY=LC
86.09641	0.0
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435.21036	0.0
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457.17288	0.4
465.36951	0.2
495.20801	0.2
495.23038	0.2
501.38828	0.5
501.41367	0.0
503.10489	0.1
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518.35303	0.2
518.37762	0.2
519.20856	0.0
519.409	0.3
519.4361	0.1
535.84851	0.0
536.14874	0.2
536.23633	0.3
536.27063	0.4
536.32861	0.1
536.3678	3.0
536.42688	0.1
536.45862	0.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009J0Y
PEPMASS=536.40667
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=36.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 101.0962) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009J0Y
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009J0Y
SCANS=3405
ADDUCT=[M+H]+
EXACTMASS=535.39937036
FORMULA=N/A
SPLASH=splash10-001c-0546290000-84b15b66770ed75f8aec
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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93.07018	30.0
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166.06369	24.0
166.07527	26.0
172.08058	16.0
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186.0807	21.0
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191.17987	16.0
193.12263	24.0
194.39944	20.0
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195.0688	27.0
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223.17043	79.0
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231.14462	37.0
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252.23938	19.0
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277.2117	63.0
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287.07214	24.0
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307.69339	29.0
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311.1926	29.0
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315.23541	21.0
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322.20648	14.0
323.20245	32.0
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331.2381	20.0
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336.17062	19.0
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340.25879	23.0
340.32166	442.0
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342.25555	21.0
343.30923	18.0
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367.32092	458.0
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479.33829	31.0
482.31421	16.0
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534.36011	167.0
534.43152	48.0
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535.39319	256.0
535.8277	29.0
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536.36023	175.0
536.40729	662.0
536.87817	28.0
537.27716	30.0
537.32434	56.0
537.40448	163.0
537.53552	20.0
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538.3913	166.0
538.45062	30.0
539.30725	32.0
539.34943	56.0
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539.43231	91.0
539.47388	42.0
540.42719	577.0
541.32953	17.0
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544.03815	13.0
552.31189	18.0
595.3551	16.0
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879.40033	20.0
883.58978	22.0
915.05902	17.0
929.25281	39.0
965.61182	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009J0Z
PEPMASS=536.431354
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 101.1209; sirius atomic difference: 6C, 12H; buddy atomic difference: 6C, 15H, 1N) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009J0Z
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009J0Z
SCANS=3406
ADDUCT=[M+H]+
EXACTMASS=535.424053796914
FORMULA=N/A
SPLASH=splash10-00kr-0011190000-2a5391fee5a83d279ee2
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=SCIEX
INSTRUMENT_MODEL=TripleTOF 5600
IONIZATION=ESI
CHROMATOGRAPHY=LC
59.05972	0.0
59.06677	0.0
81.07499	0.0
83.08701	0.0
93.0712	0.0
104.10924	0.0
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120.0758	0.0
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121.06045	0.0
121.1026	0.0
123.11687	0.0
124.99541	0.0
125.09543	0.0
131.08763	0.0
133.06734	0.0
145.10263	0.0
147.06158	0.0
147.08041	0.0
147.1172	0.1
149.10112	0.0
149.13301	0.0
151.1469	0.0
153.09045	0.0
159.11937	0.0
161.13426	0.1
163.15056	0.1
167.10419	0.0
168.00031	0.0
171.10237	0.0
173.09756	0.0
177.16466	0.0
181.11696	0.0
181.12793	0.0
184.07401	0.3
184.09106	0.0
185.10046	0.0
185.12735	0.0
187.14612	0.1
193.19543	0.0
197.13297	0.0
205.07867	0.0
205.15118	0.0
205.16399	0.0
217.17822	0.0
219.20779	0.0
221.15092	0.1
221.16286	0.0
223.16942	0.4
223.19405	0.0
229.19591	0.0
231.17833	0.0
235.17674	0.0
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240.19774	0.0
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536.2066	0.1
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536.29199	0.2
536.37646	4.1
536.43884	0.5
536.47925	0.1
536.49493	0.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009J10
PEPMASS=536.430012
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 101.1195; sirius atomic difference: 6C, 12H; buddy atomic difference: 6C, 15H, 1N) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009J10
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009J10
SCANS=3407
ADDUCT=[M+H]+
EXACTMASS=535.422711827916
FORMULA=N/A
SPLASH=splash10-000i-0232090000-0f2475912e9e4ec74c73
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=SCIEX
INSTRUMENT_MODEL=TripleTOF 5600
IONIZATION=ESI
CHROMATOGRAPHY=LC
104.10511	0.1
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535.85895	0.3
536.15424	0.1
536.18695	0.1
536.29803	0.1
536.36121	0.9
536.40753	0.0
536.43207	0.1
547.34918	0.1
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009J11
PEPMASS=536.431991
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 101.1215; sirius atomic difference: 6C, 15H, 1N) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009J11
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009J11
SCANS=3408
ADDUCT=[M+H]+
EXACTMASS=535.424691419032
FORMULA=N/A
SPLASH=splash10-0f80-2911210000-2468fa40177a2778f89d
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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85.06532	3673.7
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97.06518	3559.5
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105.07024	9367.4
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121.10179	5615.3
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125.06039	5754.6
129.0549	7879.2
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131.0704	12867.8
131.08569	6755.7
133.10109	6457.1
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141.62085	2938.8
143.07047	28916.9
145.10196	4550.3
149.13344	3185.9
157.10072	2926.0
158.9639	6620.9
161.09616	3352.8
161.13232	8668.8
163.11201	4489.3
163.14819	6739.4
170.08118	9458.2
171.11765	6215.7
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175.09692	9073.0
175.14868	7114.8
187.14917	7735.1
188.09184	23096.4
199.15001	3900.4
201.16388	4906.3
203.14421	3566.1
205.15933	5632.5
213.16277	4703.2
215.17995	7359.4
226.95224	4230.4
233.19095	3654.2
239.17972	3715.0
253.19382	3328.6
258.13498	3214.1
261.50854	2836.8
275.89435	3289.5
277.21832	4207.2
319.79333	3486.8
329.28159	4219.8
331.30151	3526.5
336.80212	4164.3
347.29416	5216.4
361.31	7229.3
371.29507	4810.0
375.32529	9380.6
389.34476	3264.5
393.2424	3052.9
419.32504	5690.1
437.34146	13938.7
441.37158	4878.4
451.35693	4681.4
455.35022	3993.9
468.31195	8091.5
469.36667	12460.1
487.37787	20983.8
501.39294	27417.2
519.39996	11544.7
536.36432	4108.4
536.43469	6331.0
536.61432	5267.8
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009J12
PEPMASS=537.39363
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 102.0831; sirius atomic difference: 4C, 10H, 2N, 1O; buddy atomic difference: 9C, 10H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009J12
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BEGIN IONS
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009J14
PEPMASS=537.412048
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=36.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009J14
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009J14
SCANS=3411
ADDUCT=[M+H]+
EXACTMASS=536.4047484
FORMULA=N/A
SPLASH=splash10-000i-0454290000-b44c17689e16c327c97e
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
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END IONS

BEGIN IONS
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COLLISION_ENERGY=36.0
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DATACOLLECTOR=helenamrusso
SMILES=N/A
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INSTRUMENT_MODEL=maXis impact
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111.11624	74.0
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115.03607	35.0
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123.11174	44.0
125.09965	39.0
128.33055	32.0
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135.11726	65.0
139.14804	20.0
141.12666	89.0
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148.11565	33.0
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155.10313	43.0
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157.12552	34.0
163.15027	93.0
164.15929	54.0
167.0694	25.0
171.10001	58.0
175.14772	26.0
177.12701	29.0
177.17043	55.0
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183.13531	27.0
185.12935	31.0
187.12418	20.0
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191.17793	28.0
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194.15295	28.0
202.16853	27.0
203.14642	35.0
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207.17632	118.0
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243.17361	32.0
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251.23518	41.0
255.15674	94.0
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274.2634	38.0
279.07468	17.0
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281.24472	84.0
283.26419	20.0
286.00351	23.0
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310.20422	41.0
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317.28033	29.0
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327.26056	40.0
328.26318	30.0
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333.27847	35.0
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339.25104	150.0
343.26035	64.0
345.28223	60.0
347.08472	27.0
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354.2637	24.0
356.06696	26.0
358.28003	24.0
359.25146	30.0
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364.29514	20.0
365.32047	22.0
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369.22595	30.0
369.30032	35.0
373.06665	29.0
375.37213	29.0
377.29947	37.0
378.07324	22.0
380.28076	64.0
380.80698	29.0
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382.29614	28.0
382.7316	21.0
383.3042	42.0
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387.24457	29.0
388.26181	31.0
388.33951	35.0
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397.87766	27.0
399.20865	16.0
403.33301	22.0
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420.60321	19.0
447.35718	19.0
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457.34869	29.0
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459.3728	27.0
461.33316	22.0
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467.37292	36.0
467.42245	41.0
469.40948	22.0
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471.40308	21.0
475.13055	33.0
483.34894	26.0
483.38666	32.0
485.40216	66.0
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493.0939	27.0
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499.38431	28.0
499.45496	25.0
500.35022	24.0
501.30664	35.0
501.38684	48.0
502.29453	21.0
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503.28134	17.0
503.41162	151.0
504.31161	32.0
504.4093	110.0
505.42218	63.0
506.21091	29.0
506.43637	33.0
515.9231	26.0
517.3855	145.0
518.38483	85.0
518.4856	27.0
519.40643	52.0
521.35498	31.0
521.42822	232.0
522.4198	22.0
523.4425	68.0
524.36987	23.0
525.41711	22.0
526.6123	21.0
531.4881	20.0
534.10034	22.0
534.27374	35.0
534.38989	137.0
535.25464	28.0
535.29535	21.0
535.34723	89.0
535.3916	509.0
535.73035	16.0
536.25525	18.0
536.35089	44.0
536.38977	89.0
536.42566	41.0
536.61096	39.0
537.18829	28.0
537.22382	30.0
537.41418	880.0
537.53003	19.0
538.22748	20.0
538.35107	24.0
538.41168	377.0
538.51263	34.0
539.27203	26.0
539.36633	390.0
539.52594	30.0
540.29028	18.0
540.35333	72.0
540.54645	81.0
540.94775	18.0
541.32135	56.0
541.38568	418.0
541.52808	22.0
542.08459	26.0
542.21997	18.0
542.3974	42.0
543.11145	22.0
546.69879	17.0
548.15192	21.0
768.9505	33.0
895.07544	36.0
1245.41833	16.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009J16
PEPMASS=537.414627
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 102.1041; sirius atomic difference: 6C, 14H, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009J16
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009J16
SCANS=3413
ADDUCT=[M+H]+
EXACTMASS=536.407327075195
FORMULA=N/A
SPLASH=splash10-000i-4977470000-5c3e406cb03d2d6dc4e6
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
38.96441	169.8
43.05423	454.3
43.17276	22.7
43.21812	8.4
46.06509	271.4
46.08889	10.0
55.05434	97.1
57.06834	45.8
67.05434	435.3
69.05386	22.6
69.0704	641.1
69.09709	24.0
69.11159	49.2
71.04988	191.3
71.07103	79.0
71.08557	45.1
71.2999	13.1
74.0963	151.9
79.05309	139.1
81.06931	519.6
81.11234	10.1
82.07109	125.5
82.08944	18.1
83.04858	28.8
83.08444	442.7
83.12066	11.8
83.13553	5.0
84.00981	8.0
84.48109	9.6
85.06258	72.2
85.0842	9.0
85.10217	377.2
90.97599	91.1
91.97841	96.0
93.07112	447.4
93.10787	14.0
95.08578	2478.5
96.08761	16.0
97.10075	377.8
99.07845	9.6
99.27151	18.8
100.08035	28.6
101.05765	176.6
102.06155	208.8
102.09299	17.0
102.11758	7.0
104.10593	343.2
104.15179	24.1
105.06591	32.0
105.09926	98.0
107.08589	74.0
109.10025	724.0
109.15049	11.3
111.04496	604.3
111.08168	45.8
111.25366	42.1
113.09639	1203.1
113.12904	151.6
115.04153	69.7
119.08511	171.8
121.10175	581.3
121.47319	21.4
123.07706	98.2
123.11755	462.2
125.05901	200.7
125.1066	10.0
125.12994	29.0
127.11078	208.3
127.15106	8.5
128.07162	149.8
128.11169	5.0
128.1461	14.4
131.08476	14.0
135.07945	78.9
137.13416	417.1
139.07658	167.4
139.10973	792.7
139.27541	30.1
139.59979	26.3
141.08891	187.0
141.12691	99.2
142.09497	69.3
142.12563	10.0
143.0659	47.9
145.09338	53.5
146.10138	127.6
147.08517	48.1
147.11139	54.2
149.13548	50.7
151.11118	244.2
151.14941	197.3
155.10794	81.0
155.13853	31.1
157.08459	70.2
157.12181	1555.7
157.16768	43.0
158.09813	109.3
158.46518	11.0
159.11609	711.7
159.29414	13.8
161.13251	234.2
163.11227	344.3
163.14529	54.7
163.37627	38.1
164.11417	228.0
164.15802	12.0
164.5062	61.8
165.12669	261.2
165.18234	12.2
167.14099	115.4
169.11533	133.1
171.09692	80.7
173.13058	103.3
175.10878	37.7
175.14619	194.2
175.59669	8.0
177.12497	152.6
177.16153	133.1
178.16412	59.4
179.14478	66.2
180.17912	42.0
181.08217	67.4
181.12024	122.8
184.07321	309.0
185.03601	66.0
185.13255	67.1
187.11037	57.3
187.14809	24.5
188.10323	201.1
189.16435	312.6
189.21477	9.1
189.63902	12.7
191.1447	318.0
191.1635	134.5
191.2099	8.1
191.80725	54.9
195.1319	257.6
201.16039	36.0
203.1409	57.4
203.17548	193.8
203.22641	13.7
205.19563	60.4
205.22516	18.0
206.15935	179.4
206.2737	30.9
207.13266	101.0
207.17772	51.0
207.21552	48.4
209.15172	251.8
211.14581	49.1
211.16605	55.0
215.0976	89.0
215.13934	273.2
217.15497	235.2
219.17815	180.1
219.20706	174.8
220.13849	63.9
220.21002	36.1
221.15231	532.1
221.2213	48.2
223.16965	448.8
225.17702	16.4
226.16402	34.2
227.1385	82.4
229.15543	100.1
229.19598	163.2
231.17268	102.0
231.2298	15.1
232.12111	45.6
232.20782	17.1
233.15213	63.0
233.2173	88.6
235.16891	79.1
235.19569	90.2
237.11276	61.0
237.21582	28.1
237.99361	16.7
239.16013	323.4
239.18034	152.1
242.19064	44.3
243.1062	15.1
243.1712	38.2
243.20705	243.6
243.25888	15.1
245.18597	136.2
245.21809	22.1
246.19565	55.0
246.22742	133.7
247.1667	60.6
247.20123	43.0
247.23967	179.2
248.16885	50.1
249.17844	210.7
249.22012	65.4
249.2446	52.0
249.82242	87.0
250.8119	120.7
251.17059	41.2
251.23752	10.9
254.18016	64.7
255.17317	185.8
257.15338	54.0
257.21405	25.8
258.11166	82.0
258.22998	99.6
258.96713	25.0
259.23499	46.6
261.17862	113.5
261.22025	258.0
261.58713	37.5
262.4491	27.6
263.14319	209.3
263.19897	75.2
264.04202	63.0
265.21381	202.6
266.21167	34.8
270.18704	72.6
271.23102	57.0
273.1832	54.3
273.25021	7.1
277.18124	166.6
277.2146	482.5
277.2774	12.1
278.22018	238.8
279.20178	73.2
279.23215	1100.7
280.23621	528.5
280.28329	38.3
280.34534	5.1
280.90842	10.1
281.04831	15.3
282.05591	104.0
283.1925	52.3
283.25677	37.8
285.1796	54.1
286.21509	51.1
286.30713	32.5
289.21539	302.9
289.293	8.1
290.18704	32.0
291.22665	172.2
293.22867	25.4
294.23447	37.4
294.61743	44.4
295.18448	36.2
295.22876	424.2
295.61121	46.2
295.77029	6.1
296.22745	219.4
296.31491	36.3
296.68488	22.7
297.25537	16.1
299.19547	45.8
299.24014	92.0
302.97098	7.3
303.20352	71.3
305.24316	262.5
305.31961	15.0
306.07675	42.0
306.6409	6.4
307.12045	55.3
307.25739	179.3
308.26407	47.4
309.25458	5.4
311.65958	20.0
313.24176	149.9
313.28876	75.0
319.26132	258.2
321.23682	44.0
325.2099	212.2
327.26819	108.6
329.27942	122.0
329.31451	14.1
331.29187	35.2
331.38052	22.0
332.30075	168.3
332.36249	5.0
333.27966	206.7
333.3645	6.1
334.2739	20.1
335.27402	82.6
339.25076	594.3
339.95004	22.1
339.98654	30.4
340.02029	8.2
340.25262	82.9
341.24533	22.4
342.03302	22.0
343.26151	317.0
343.30161	69.8
343.9762	13.7
345.27386	500.0
345.32474	33.0
345.45404	13.2
346.28378	268.3
346.36551	7.2
347.29321	231.4
348.26288	27.5
349.2916	113.0
351.29651	28.7
352.1644	11.8
352.20114	70.6
352.21661	38.9
353.18387	136.8
353.24725	19.4
355.2601	355.5
355.29431	153.2
355.34842	7.1
357.27661	100.3
357.46271	13.6
359.2486	125.3
359.28772	93.2
360.0643	23.1
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360.33392	33.2
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361.27255	200.1
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363.66293	16.0
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366.28098	107.3
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367.2843	109.8
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370.28418	39.0
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373.34674	112.4
373.65164	34.1
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375.25009	119.6
375.27972	169.5
375.32156	72.6
376.28494	45.8
377.25302	59.5
377.33536	158.1
377.39178	13.1
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380.0975	87.9
380.28122	40.2
381.19122	9.1
381.2709	147.2
383.28909	59.6
383.32013	25.7
384.30002	58.1
384.34811	7.1
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387.28522	86.0
387.32074	35.6
388.29059	394.9
388.36646	9.3
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389.3071	74.2
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390.34793	48.6
391.28232	718.9
391.3577	496.1
391.41644	12.1
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392.15372	50.5
392.29047	47.1
393.00027	48.1
393.29547	175.7
393.44983	24.7
394.80164	18.0
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402.26779	115.7
403.28195	45.5
403.36398	180.1
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404.31073	70.1
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448.51862	52.9
449.246	19.1
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459.36682	98.6
460.38467	59.6
465.32947	6.0
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466.37018	385.6
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491.2554	45.0
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496.23758	45.2
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501.39197	1845.6
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502.19165	26.0
502.392	250.7
502.65155	48.0
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504.26907	28.3
504.42297	16.1
505.09567	66.4
505.32938	29.3
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519.35242	137.7
519.4021	1546.4
519.60461	14.3
519.99817	24.1
520.2923	51.0
520.37085	215.5
520.41724	147.6
520.83148	17.3
533.44617	25.2
534.38629	37.1
537.11957	101.6
537.26819	16.3
537.40991	5843.0
537.59375	43.9
537.72772	29.2
537.80847	203.1
537.87299	8.1
538.01813	40.6
538.0752	49.0
538.21979	34.2
538.2832	112.6
538.39441	1248.9
538.50842	65.1
538.57428	110.3
538.61298	41.2
538.90576	5.0
539.13184	5.0
539.37408	40.4
540.09186	5.3
540.2467	11.0
540.38513	24.1
545.87494	18.9
556.29865	26.9
644.2066	59.0
646.40027	107.9
667.32373	28.0
777.16028	13.0
803.29004	10.0
868.56415	95.0
886.05121	13.0
889.85431	16.0
890.47687	47.1
1006.57544	12.0
1138.73059	49.4
1138.83936	5.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009J17
PEPMASS=537.414659
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=36.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 102.1042; sirius atomic difference: 2C, 10H, 6N, -1O; buddy atomic difference: 6C, 14H, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009J17
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009J17
SCANS=3414
ADDUCT=[M+H]+
EXACTMASS=536.40735919
FORMULA=N/A
SPLASH=splash10-0fri-0347490000-80a519ebed652cb650fe
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
81.0719	48.0
87.04333	36.0
101.05946	47.0
113.1	42.0
119.08366	25.0
133.10483	42.0
135.07735	43.0
137.1304	31.0
141.13275	37.0
145.09941	32.0
152.91032	23.0
154.09531	26.0
154.28526	21.0
158.12007	28.0
161.1293	102.0
163.14615	37.0
165.12366	32.0
167.08315	42.0
167.97801	31.0
169.12387	32.0
177.15785	18.0
179.14415	46.0
185.15724	32.0
189.04266	31.0
193.04106	38.0
194.16183	31.0
196.06674	32.0
199.0051	46.0
205.15625	35.0
205.18939	33.0
208.98499	30.0
217.03392	30.0
219.16728	37.0
221.12903	35.0
221.15022	34.0
235.21004	81.0
235.91167	29.0
237.11438	24.0
237.18962	22.0
251.20328	47.0
253.07031	22.0
253.18019	42.0
255.1555	28.0
257.18958	28.0
262.18192	22.0
263.26627	17.0
265.21887	31.0
270.23148	29.0
279.19473	27.0
279.23157	163.0
280.23608	54.0
281.09314	28.0
283.24414	46.0
289.21408	40.0
292.22864	47.0
293.24802	45.0
294.25128	25.0
297.28687	32.0
305.17523	34.0
305.242	29.0
310.20569	44.0
310.26306	27.0
312.0972	32.0
313.23276	47.0
317.28271	29.0
319.21832	19.0
320.26959	36.0
321.2084	28.0
329.27853	25.0
340.24246	26.0
341.2977	29.0
342.20267	23.0
343.25897	42.0
346.26492	22.0
347.28857	41.0
349.24207	26.0
349.31992	27.0
353.16238	27.0
357.27283	30.0
359.29416	20.0
362.27863	22.0
363.29037	37.0
365.24469	21.0
367.26221	18.0
367.30475	22.0
368.29855	39.0
369.27173	29.0
371.29703	34.0
372.14929	17.0
373.27393	49.0
373.30737	57.0
377.29913	62.0
379.22421	28.0
379.28976	19.0
380.28537	17.0
382.76172	32.0
385.30579	45.0
388.95334	22.0
389.30054	49.0
389.33887	179.0
390.25543	32.0
390.35733	58.0
391.2803	24.0
393.25592	38.0
393.30331	24.0
395.2326	35.0
395.29083	30.0
396.33041	39.0
400.20099	27.0
401.29596	31.0
402.27063	33.0
402.34549	22.0
404.353	35.0
406.30167	24.0
406.35059	30.0
407.29272	28.0
409.31927	32.0
411.31149	16.0
417.30377	16.0
420.04236	26.0
422.33075	26.0
431.76807	22.0
433.15115	23.0
437.39438	42.0
443.31143	36.0
443.84668	25.0
447.35849	26.0
456.40399	30.0
459.38962	38.0
464.36053	32.0
465.37189	55.0
466.37067	20.0
471.37793	37.0
474.10089	22.0
477.36813	20.0
480.38483	33.0
481.3746	82.0
483.38828	91.0
489.41449	24.0
493.94507	29.0
495.29132	32.0
496.0025	24.0
499.38022	39.0
500.84076	40.0
501.2019	16.0
501.31302	32.0
501.38321	166.0
502.35187	28.0
502.40164	57.0
503.41064	102.0
505.28238	18.0
505.43896	40.0
517.39545	113.0
518.40015	48.0
519.3606	52.0
519.4129	142.0
520.3999	67.0
521.73004	36.0
529.08179	27.0
534.3205	28.0
534.37256	113.0
534.4873	25.0
535.28815	25.0
535.35571	66.0
535.396	151.0
536.32123	36.0
536.39276	111.0
537.36066	102.0
537.40826	44.0
538.31158	29.0
538.34949	20.0
538.38586	40.0
538.45239	24.0
538.48529	25.0
539.37634	78.0
540.37646	18.0
540.53809	82.0
541.36755	85.0
541.51245	46.0
542.51282	21.0
561.35425	29.0
760.54022	18.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009J18
PEPMASS=537.414743
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=36.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 102.1042; sirius atomic difference: 6C, 14H, 1O; buddy atomic difference: 6C, 14H, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009J18
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009J18
SCANS=3415
ADDUCT=[M+H]+
EXACTMASS=536.40744334
FORMULA=N/A
SPLASH=splash10-000i-0142390000-d555dda1eaf610ab99d7
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
81.06721	48.0
82.31638	24.0
83.04629	20.0
90.54011	32.0
97.09856	44.0
101.05901	47.0
113.05721	26.0
124.08501	41.0
135.11723	35.0
147.11444	30.0
149.13385	36.0
151.14827	24.0
155.95383	19.0
174.87378	20.0
175.14612	21.0
179.14326	59.0
180.56577	24.0
181.08522	35.0
181.16435	32.0
183.15187	30.0
184.89192	30.0
190.16673	23.0
203.14447	26.0
203.87679	31.0
209.06059	26.0
211.14668	43.0
221.15817	20.0
224.17091	26.0
229.15526	33.0
231.13597	43.0
231.17276	36.0
235.23535	23.0
237.18675	29.0
238.10156	22.0
241.17784	32.0
253.24908	35.0
255.15814	121.0
255.92207	25.0
256.26144	24.0
257.16245	29.0
257.24777	28.0
258.10519	28.0
259.13235	25.0
263.23596	29.0
264.21945	30.0
268.14438	22.0
271.16788	35.0
275.21143	51.0
279.23303	28.0
279.29657	24.0
281.24936	75.0
281.57135	33.0
293.25644	39.0
297.25427	54.0
299.25647	132.0
307.26804	46.0
317.21323	39.0
317.27371	19.0
319.09009	26.0
321.25177	19.0
327.19858	22.0
329.23889	25.0
329.28546	48.0
337.23538	23.0
339.24139	45.0
340.26157	20.0
343.26053	36.0
347.29529	35.0
355.0816	20.0
371.10568	38.0
373.04605	46.0
373.31161	36.0
379.28552	28.0
391.35434	46.0
399.28287	17.0
400.28683	20.0
403.3587	25.0
411.18854	24.0
412.12802	34.0
413.06818	24.0
416.3111	27.0
418.00635	26.0
424.20001	42.0
426.35196	34.0
429.04324	28.0
448.38797	16.0
452.27841	30.0
453.39343	27.0
454.13043	28.0
456.38116	18.0
458.40863	18.0
459.42355	21.0
463.34222	20.0
469.1163	28.0
472.12576	61.0
473.13016	54.0
474.78943	25.0
477.20935	30.0
477.43445	22.0
480.19025	22.0
481.34464	49.0
485.39761	63.0
486.39282	30.0
487.42337	23.0
493.24527	26.0
493.33914	24.0
497.29367	32.0
503.26624	33.0
503.39633	43.0
503.43347	20.0
503.59897	18.0
504.40878	36.0
505.33508	24.0
505.40503	21.0
506.46005	21.0
517.37836	82.0
519.40393	72.0
521.38019	21.0
521.42328	121.0
522.73193	30.0
523.44415	23.0
534.37482	49.0
534.44983	24.0
535.28296	27.0
535.33923	88.0
535.39478	134.0
535.45648	32.0
536.33081	44.0
536.4104	32.0
536.59332	23.0
537.16187	30.0
537.30402	59.0
537.35767	44.0
537.40985	550.0
537.62128	32.0
538.30157	43.0
538.40906	119.0
538.6145	30.0
539.14868	16.0
539.26654	38.0
539.3158	20.0
539.37042	291.0
539.42358	61.0
539.73029	17.0
540.36627	53.0
541.33447	31.0
541.38617	142.0
541.53949	35.0
542.38556	32.0
656.07385	27.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009J19
PEPMASS=537.414714
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 102.1042; sirius atomic difference: -1C, 14H, 4N, 1O, 1Si; buddy atomic difference: 6C, 14H, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009J19
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009J19
SCANS=3416
ADDUCT=[M+H]+
EXACTMASS=536.407413541667
FORMULA=N/A
SPLASH=splash10-000i-2586490000-abee72952395a3243b2e
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
39.1444	28.3
44.05081	172.9
60.08103	112.2
67.05446	138.4
67.08018	8.2
71.08531	21.8
74.09418	126.6
88.97414	63.2
95.05035	74.7
95.08461	101.4
105.06919	267.0
105.11215	131.6
121.10229	136.0
123.11732	38.7
125.13065	52.5
135.11472	76.4
137.52341	54.2
138.09673	38.0
141.12097	50.9
150.90584	21.2
151.14516	14.0
161.13258	145.5
161.18251	11.0
163.1443	63.0
165.13092	64.2
175.1412	195.1
176.1508	84.1
185.94032	39.8
191.14139	209.5
199.14812	208.4
205.15009	69.4
205.90881	40.6
213.12816	66.7
213.15715	10.0
213.95731	232.2
221.22382	45.8
223.17094	34.6
223.3909	24.0
223.62485	17.1
229.19009	125.9
229.22034	20.5
234.01915	35.2
235.20486	168.3
235.25795	12.1
237.18417	36.6
239.05725	31.2
251.12497	72.5
255.16118	147.7
268.19833	19.6
269.98428	53.1
270.15182	56.6
271.03671	11.4
271.93588	136.3
271.98309	357.5
272.21121	21.1
273.22327	97.7
274.21158	35.4
277.14459	54.1
277.21341	132.9
279.16888	17.1
279.22928	152.9
281.04852	134.1
293.24866	230.6
294.24231	71.7
295.21695	80.0
299.31519	22.6
311.24304	18.0
312.24976	15.3
319.26129	175.6
323.26535	69.3
328.95792	49.3
329.18344	183.2
329.27756	60.4
333.28183	47.9
337.16595	168.4
339.23889	136.7
342.01105	49.1
342.25763	209.1
342.32834	13.6
343.26041	29.4
347.28784	94.1
347.34769	5.6
351.26361	14.0
355.19821	37.2
357.27051	67.2
361.27338	31.3
367.21344	41.0
367.28824	17.1
372.91312	34.6
379.27948	13.0
381.73514	33.5
386.31454	36.1
387.27426	52.9
389.33887	278.0
389.43094	39.7
390.34485	156.1
390.39362	15.2
391.21918	49.4
391.33646	92.2
403.36115	43.6
405.29221	293.0
407.27338	26.2
414.00916	46.6
416.03702	79.2
417.0473	13.2
423.3118	61.0
462.13437	140.0
464.84479	39.9
470.0947	69.3
471.47345	5.2
474.29614	157.0
474.34033	25.3
482.05368	47.4
483.37915	119.9
484.39038	50.2
487.10483	70.8
488.4144	99.7
491.2872	39.1
496.07007	28.2
501.39258	311.9
504.09827	25.2
507.69894	121.5
508.00232	14.3
519.37061	99.5
519.40839	272.3
520.39929	19.1
521.11115	30.6
521.34821	37.3
537.23706	94.1
537.35284	829.0
537.39429	627.0
537.65576	45.0
538.16467	57.1
538.24615	391.7
538.35803	167.1
608.159	10.7
748.1814	148.3
809.0274	7.1
972.94586	22.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009J1A
PEPMASS=537.415065
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 102.1046; sirius atomic difference: 6C, 14H, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009J1A
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009J1A
SCANS=3417
ADDUCT=[M+H]+
EXACTMASS=536.407765220424
FORMULA=N/A
SPLASH=splash10-0f7c-3859350000-c53fe60364f027960755
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
31.54213	45.2
41.03886	159.8
43.05436	533.1
43.07931	9.5
46.06474	135.6
55.05398	420.0
57.06979	83.0
57.21758	9.4
57.23011	14.0
57.29472	35.3
57.51028	25.0
58.07338	38.2
59.07144	39.8
60.06903	30.2
67.05421	1135.1
67.08516	33.1
69.06963	408.4
70.07213	166.8
70.09748	12.2
71.05008	397.5
71.0856	377.3
72.05226	155.2
73.0461	163.2
77.04015	64.6
79.05484	290.0
81.06959	1214.6
83.04803	438.9
83.08575	1073.9
85.06361	362.5
85.10007	131.2
87.04324	319.0
93.06918	540.4
93.48022	11.1
94.51176	35.3
95.08531	2086.4
95.24702	11.2
96.08822	127.5
97.06517	230.5
97.10455	82.9
99.08186	182.5
101.06032	651.9
102.06228	113.0
104.1071	3619.6
104.21512	8.0
104.44318	6.4
105.07013	517.7
105.11064	193.0
105.25075	14.1
107.08557	261.2
107.14832	16.9
109.10002	541.4
109.33284	39.2
110.10065	19.1
111.04472	149.5
111.07793	119.8
111.11613	100.6
111.2858	8.3
111.59827	33.8
113.05983	83.1
113.09499	987.7
113.13482	12.1
113.19047	24.1
113.88728	31.2
113.89823	27.3
115.03854	246.3
116.25213	10.0
119.08444	274.9
121.10128	448.1
123.11606	1011.1
123.75214	22.0
123.87597	11.3
124.99687	201.5
125.02847	7.1
125.0591	139.2
125.0958	494.8
125.12682	76.9
126.09911	125.7
129.05304	301.1
130.05415	71.7
131.08534	193.8
133.10107	317.4
133.14265	6.0
134.09938	28.4
135.07861	63.5
135.11555	354.4
137.13107	408.8
137.64507	24.4
138.13739	53.6
139.1118	1167.4
139.38699	45.1
139.8622	35.2
141.0872	70.2
141.12474	332.2
143.08493	213.0
143.10466	230.9
145.09883	179.2
147.06352	40.0
147.116	85.2
149.09579	198.1
149.13123	89.9
151.11479	46.1
151.14893	345.0
151.35506	9.8
153.08839	274.2
154.09293	110.5
155.07083	164.9
155.10515	204.7
157.12225	2070.1
157.18021	5.1
157.61867	11.0
158.12425	83.8
158.6649	35.7
159.07851	78.8
159.11462	408.7
159.15564	10.0
161.09584	382.4
161.1321	264.4
163.06795	69.1
163.11028	50.3
163.14847	297.8
163.66789	19.6
165.12617	98.1
166.06458	257.1
167.10619	130.4
169.09726	66.6
169.1192	135.6
169.18001	8.6
171.09846	52.7
173.09445	94.6
173.13596	98.4
175.10423	50.9
175.14635	102.4
176.14954	8.4
177.12761	42.9
177.15985	235.9
177.68987	32.5
179.14	315.6
179.1707	144.1
179.21083	10.0
181.15239	77.4
183.12709	46.6
184.07323	2309.2
184.99483	17.1
185.07921	54.4
187.14853	400.6
189.16377	71.0
191.14229	493.6
193.19626	147.8
194.19962	61.6
195.13484	276.4
195.17767	13.0
196.14278	221.4
197.08813	17.4
198.0842	72.2
199.13057	209.2
199.14668	461.8
200.34233	71.5
201.16322	186.9
202.12825	160.1
203.13757	18.8
204.17714	15.5
205.15697	345.1
206.19817	63.6
207.17006	164.2
208.14005	110.2
209.15082	88.0
209.23941	8.0
209.5463	29.1
210.15082	38.0
211.16678	115.9
213.13066	26.5
215.01318	13.1
215.13991	183.2
215.17799	349.5
217.15948	89.4
217.20079	74.2
219.17255	179.3
220.92474	150.4
221.12959	86.5
221.15491	353.4
222.08211	59.0
222.15553	64.2
223.16646	275.6
224.17123	65.2
225.03514	18.3
225.12782	92.4
225.16196	91.0
225.3743	24.4
227.00107	49.4
227.16338	38.3
227.25772	10.0
228.40727	5.0
231.17644	285.6
231.20793	129.3
231.23576	80.6
232.13504	56.8
232.18347	52.4
233.14644	61.8
233.22397	98.3
235.16748	296.4
235.20058	168.3
237.14667	83.4
237.16435	189.9
237.18321	106.1
237.99324	75.6
239.16321	20.1
240.17288	41.1
241.15401	241.8
241.18961	29.0
243.16995	167.6
243.20786	157.7
243.24249	9.6
243.44154	9.1
245.22887	177.1
245.39584	41.3
245.78023	71.0
247.16776	78.1
247.24217	35.4
249.18256	240.8
249.22282	195.6
251.15871	194.3
251.19955	218.5
251.62654	34.3
253.18996	165.2
254.1618	80.3
255.15582	253.4
255.20836	208.0
255.24695	10.0
256.15991	158.6
256.21469	37.8
257.15295	141.6
257.20078	5.0
257.22827	53.1
258.10803	124.1
259.17065	131.1
259.20294	192.7
260.16724	99.4
260.22125	9.1
261.159	55.1
261.18286	143.8
261.22055	325.1
261.25082	82.1
263.12909	111.4
263.19879	55.8
263.23596	201.7
264.41309	31.4
265.21521	21.2
267.09348	78.0
267.16913	42.6
267.20825	132.7
268.20114	27.2
268.94336	13.0
269.18497	123.1
271.17343	169.8
271.23431	72.5
271.91998	47.0
273.18433	255.5
273.21469	50.0
273.25333	134.3
274.1958	41.3
275.16336	159.5
275.20102	79.2
275.2673	108.2
277.07944	37.1
277.16626	11.0
277.21707	850.8
277.28787	47.2
277.38632	32.0
278.16296	36.2
278.21698	155.2
278.75775	14.4
279.23047	599.4
279.37067	39.1
279.49347	72.0
280.23395	103.8
281.04684	70.1
282.05222	309.2
282.12106	9.2
283.17407	138.4
284.04684	53.8
284.1908	130.5
284.24081	130.2
285.21774	105.4
285.26038	216.3
287.19977	89.3
289.21436	106.4
289.25287	44.3
291.23343	75.9
291.30124	88.5
292.237	35.7
293.20959	290.2
293.24561	1150.4
293.29834	60.0
293.46503	11.0
294.25262	172.5
295.22815	159.7
297.19009	21.8
297.21774	93.2
299.20322	190.8
300.19571	46.2
301.24625	134.3
301.30289	5.0
303.22549	21.1
303.25879	40.6
303.30072	24.4
304.26111	31.2
305.24527	68.1
306.13992	157.1
306.24487	121.7
306.25815	86.9
307.0293	80.8
307.24484	154.6
307.87595	19.8
308.29095	31.4
309.28186	110.5
311.2023	163.0
311.22919	164.8
313.25778	160.4
313.28653	168.6
315.23026	159.1
315.26926	356.7
317.24753	268.8
319.2619	1219.7
319.46024	15.0
319.73376	26.1
319.97708	32.1
320.26923	44.1
323.24637	41.4
325.25406	338.5
325.97577	23.0
327.23279	38.3
327.26761	478.6
327.49954	33.1
329.28561	106.1
330.24063	24.7
331.26175	157.9
331.86899	14.4
331.92313	69.3
333.23639	22.7
333.2746	417.3
334.24469	150.0
334.27542	67.5
335.16312	151.0
335.2254	75.5
337.17874	90.1
337.24393	21.0
337.28299	128.9
337.85226	42.8
338.32785	9.1
339.26349	134.1
341.24509	223.0
341.28043	305.0
342.00668	94.5
342.27988	48.3
343.26266	2519.7
343.33691	262.5
343.88345	29.0
344.26636	213.0
345.27625	352.3
345.30396	117.0
346.24265	258.8
346.28421	168.2
347.08301	25.6
347.26312	250.7
347.29391	214.9
347.60864	8.2
348.25015	43.0
348.58252	17.5
349.1463	27.1
349.18567	17.0
349.29382	85.7
349.33817	165.2
351.18326	73.1
351.26944	153.8
351.46338	14.0
352.1539	47.2
352.95795	22.4
353.26111	18.8
354.24619	41.3
355.26233	416.2
355.32776	148.1
355.98279	9.0
356.26498	91.2
356.3233	53.4
357.27701	89.0
357.74365	37.2
358.27609	90.1
359.25787	232.3
359.30392	21.0
359.5528	7.4
361.27225	1472.0
361.31253	297.0
361.79333	9.0
361.95969	41.5
362.27005	273.0
363.26544	283.7
363.28604	328.3
364.30539	50.1
364.66992	74.5
364.96484	26.6
365.27249	81.4
365.31384	36.3
366.29675	19.2
367.28818	230.2
367.32599	126.1
368.56958	63.6
369.26871	160.9
369.30658	44.1
369.34653	8.0
370.28308	34.5
370.73291	15.1
371.25174	78.8
371.29343	134.4
371.33411	57.0
372.28979	61.5
373.27191	1145.4
373.34503	46.7
373.40961	27.2
374.05402	14.9
374.27667	174.1
375.2966	304.9
376.30243	42.1
376.90356	39.4
377.22095	61.4
377.26877	255.5
377.34409	54.6
378.2851	100.6
379.16843	43.1
379.28204	1256.4
379.42932	12.6
379.88229	26.3
380.28613	126.2
381.27792	75.1
383.25394	67.2
385.24408	43.7
385.2673	57.5
385.31354	192.7
385.34067	86.0
386.31213	10.0
387.28998	263.2
388.33099	20.0
389.19934	86.8
389.29416	110.8
389.34283	875.7
389.92343	78.1
390.98071	18.0
391.18063	135.2
391.28452	2108.0
391.3587	428.0
391.83841	22.5
392.16638	21.3
392.29517	23.1
392.33734	13.1
393.30243	516.4
393.3999	8.7
395.20724	25.0
395.24536	99.0
395.29172	379.1
396.31409	5.0
396.66602	114.1
399.28323	66.3
399.32526	19.0
401.30994	81.7
402.33527	64.3
402.47174	59.2
403.28299	107.4
403.35501	1250.4
403.63715	13.2
403.88208	13.3
404.10571	22.0
404.29462	31.0
404.32434	152.6
404.35852	84.4
405.29715	655.3
405.3674	285.4
405.70819	22.2
406.07251	24.0
406.24771	17.0
406.30322	37.6
406.85065	34.2
407.26935	19.3
407.30939	229.7
408.53592	22.2
409.29309	401.7
410.30914	16.4
413.30106	73.0
415.31943	38.0
416.04019	60.6
417.01959	19.3
417.30231	45.1
417.3396	26.7
417.90942	48.1
418.43921	13.2
419.31781	392.0
419.34656	312.4
419.42621	11.2
420.32288	42.2
421.28879	143.8
421.35645	31.4
423.37271	35.1
424.36957	73.6
424.94846	19.6
426.22922	134.6
429.34262	86.6
431.96066	33.6
433.32941	21.0
435.30023	80.3
436.18332	14.2
436.29749	8.4
436.77274	42.5
437.37527	73.4
439.32654	38.0
440.35431	151.5
440.43515	7.0
441.0864	73.7
441.11581	20.2
441.36899	131.5
441.41364	9.1
442.37131	36.4
445.32861	29.0
445.7218	20.5
447.36072	204.2
448.36111	103.6
455.38263	498.5
455.88739	6.2
456.32678	30.0
456.39578	142.6
457.64163	22.0
459.19583	93.0
459.37381	125.8
460.22922	62.5
460.38043	196.8
460.44226	10.3
462.20578	41.5
462.36243	5.0
465.37216	758.3
465.86765	17.4
466.37637	172.2
467.38171	111.5
467.88266	42.1
469.39407	114.1
470.77783	54.3
470.8053	17.2
471.2377	66.0
472.26639	95.0
473.27609	31.8
473.35266	51.9
473.38519	82.1
474.10925	98.2
474.3671	66.4
474.39691	85.1
478.18356	28.2
481.17706	75.4
483.38217	1371.1
483.59042	16.4
483.78644	36.0
483.99579	55.1
484.38977	643.1
485.39008	63.7
489.40109	65.4
491.29968	51.0
491.3588	64.1
491.40256	66.5
492.10742	82.9
497.11279	52.2
500.87054	33.6
501.02719	25.5
501.39319	2718.2
501.49609	14.3
501.63513	41.7
501.90778	34.5
502.03363	10.7
502.23502	36.4
502.31296	8.1
502.39667	929.4
502.75113	19.3
502.90527	29.0
502.99127	26.0
503.18829	8.8
503.45932	28.4
505.32599	15.5
506.11011	104.1
506.14127	76.0
506.3114	27.0
507.10596	28.0
507.37424	55.6
509.07001	107.1
510.3912	118.2
517.34442	16.5
519.19659	74.0
519.40381	1960.8
519.50299	21.0
519.71851	21.6
520.37573	498.6
520.40448	579.1
520.49426	22.0
520.57648	62.5
520.78766	23.2
520.8197	21.6
520.88312	19.3
521.02405	13.4
534.19769	20.1
537.0636	64.4
537.284	104.4
537.41052	4507.5
537.5788	11.0
537.66748	18.0
537.77667	122.6
537.84491	13.0
537.9176	14.4
537.96185	45.9
538.06439	18.8
538.14825	15.7
538.19977	45.2
538.25635	55.1
538.38715	3596.4
538.64349	43.3
538.69507	15.2
538.78918	41.4
538.92615	21.0
539.23401	9.3
539.48456	10.7
539.6615	27.8
540.09845	14.9
564.30255	109.9
581.30627	7.3
644.26416	74.6
702.31549	33.1
842.10321	45.8
944.62518	198.3
1069.78784	91.1
1133.54285	30.5
1142.43323	152.4
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009J1B
PEPMASS=537.415065
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 102.1046; sirius atomic difference: 6C, 14H, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009J1B
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009J1B
SCANS=3418
ADDUCT=[M+H]+
EXACTMASS=536.407765220424
FORMULA=N/A
SPLASH=splash10-053i-4958240000-449680323532f90d1c7a
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
41.03815	234.4
43.05369	179.1
44.05664	136.9
46.06447	208.3
48.40849	85.7
55.05482	272.8
55.07307	10.4
57.03467	269.5
57.06993	909.7
60.08114	143.2
60.09903	16.6
67.05457	537.9
67.08954	5.4
69.07033	704.5
71.05097	99.6
71.08525	182.2
73.04529	169.7
73.07216	6.1
74.09676	150.0
77.03841	193.2
79.05428	102.0
79.08279	7.0
81.06986	1695.3
81.10568	18.2
81.19029	13.2
82.07291	180.1
82.1015	13.1
83.06815	197.6
83.08504	596.5
83.11685	27.2
85.06485	109.1
85.10088	310.3
86.09494	94.3
87.04237	162.2
91.05258	111.4
93.03227	17.2
93.06799	124.1
93.55791	8.4
95.08481	1331.2
95.24023	16.4
97.06493	158.0
97.09954	409.5
97.46899	44.2
98.10506	124.8
99.04553	214.7
99.079	226.9
101.05914	584.0
101.6502	16.0
104.10764	800.1
104.51716	51.0
105.06873	226.1
107.08343	166.6
109.10094	1407.9
111.04455	791.0
111.07944	83.3
111.11878	599.0
112.11758	51.0
113.09448	576.2
113.13606	9.1
113.33482	24.0
115.03686	256.1
115.07674	11.6
117.07114	118.0
119.08279	125.2
121.06435	107.8
121.10098	626.7
121.34995	21.1
123.07992	49.0
123.11784	314.7
125.05946	70.7
125.09398	214.4
125.13284	244.4
127.10879	41.3
129.05586	236.5
129.08955	47.9
131.08482	255.2
131.12753	8.1
133.06415	106.1
133.08694	73.4
135.11522	404.5
136.08038	96.6
137.0999	47.2
137.13133	255.7
138.13615	190.2
139.11208	612.3
141.09236	369.4
141.12766	237.0
141.40884	25.5
143.08054	57.4
145.06305	123.0
145.10022	380.0
146.10065	217.5
146.14563	7.0
147.11931	78.6
148.11938	84.1
148.13277	33.0
149.09679	147.9
149.13194	423.2
150.13609	70.6
151.07594	30.2
151.11226	437.1
151.14575	233.4
153.092	162.8
153.12589	12.0
155.10745	121.3
155.14311	151.2
155.17441	6.0
157.10118	149.4
157.12242	1999.2
157.35487	25.0
157.70842	24.1
158.12189	78.0
159.11447	286.1
161.0977	22.0
161.13356	143.6
163.14684	381.8
163.19859	9.8
165.12781	197.1
165.1646	37.9
166.06145	197.0
167.06656	37.0
167.10703	27.0
169.10103	47.0
170.09036	159.6
171.11775	116.4
173.13002	241.8
174.0988	189.7
174.14757	8.1
175.1483	272.7
177.12555	85.1
179.15021	127.1
179.33321	9.2
180.03265	64.3
181.12181	39.0
183.11229	96.1
184.07344	1498.5
184.28619	23.8
184.49904	46.8
185.09576	139.2
185.13083	161.5
185.20314	6.1
186.09969	186.1
187.14687	210.9
189.16306	329.3
189.61119	13.2
190.15956	55.5
191.14137	251.8
191.18094	34.4
193.11841	52.2
193.15752	148.7
193.19101	13.3
195.14076	167.6
197.13255	103.1
197.18517	106.8
199.13841	177.5
201.16115	49.6
203.14337	380.6
205.12054	62.2
205.16017	293.0
205.20958	8.0
207.16672	109.3
209.15337	659.7
209.20757	11.7
209.22942	5.1
212.1481	141.8
214.17776	28.1
215.14139	92.0
217.19362	220.5
217.24738	17.0
219.13467	196.9
219.17003	54.8
219.21036	214.0
219.28162	10.0
221.1516	436.2
223.06418	66.7
223.14032	44.0
223.16844	328.3
224.17805	56.8
225.1685	57.5
225.98125	21.3
227.17697	89.8
229.15379	53.1
229.19441	77.7
230.0782	98.2
231.17343	118.0
231.20969	124.9
233.22298	26.4
235.16563	234.1
235.58992	32.0
237.18443	342.4
237.25253	8.1
238.14812	83.0
238.19038	119.3
239.16414	326.6
241.19521	51.0
242.94276	69.0
243.17685	62.2
243.53386	20.2
245.19005	112.4
245.22636	42.4
247.16896	356.7
247.22285	10.6
247.35297	11.2
247.61024	15.6
248.24536	59.0
249.18463	239.6
250.14519	75.3
251.19743	98.8
253.22911	20.0
254.18436	13.5
255.60271	30.1
257.16599	29.8
257.18439	50.5
257.22958	217.3
257.26712	13.7
258.11053	164.4
258.16132	156.5
259.16846	150.2
259.20505	252.4
259.23813	254.9
259.27408	25.1
261.18295	63.3
261.21741	157.6
262.21698	23.1
263.16473	88.8
263.20065	187.5
264.2648	48.1
265.17542	96.1
265.21048	68.2
265.25571	84.0
265.28891	23.0
267.20892	92.7
269.21976	134.9
269.25085	38.2
269.43567	76.1
270.18289	73.3
271.93674	108.3
273.18356	240.0
273.25159	78.9
275.23157	77.1
277.17154	16.4
277.21689	72.1
277.40268	16.4
277.4559	8.0
278.22409	114.6
279.22971	744.3
279.59753	11.4
279.92496	9.8
280.23129	65.6
281.05307	32.0
281.22223	110.0
281.79395	33.0
282.0498	113.2
282.28143	150.1
283.17554	133.2
283.20444	181.4
283.24298	27.3
283.45294	14.0
284.21063	45.0
285.26025	36.4
289.1799	118.2
289.21027	118.6
290.18018	84.2
291.20795	99.1
291.23047	118.3
292.19519	71.1
292.23914	22.1
293.2453	581.4
294.25198	13.1
295.1962	108.8
295.22229	73.5
296.25293	43.3
296.34354	56.5
297.17624	18.2
298.26086	147.9
298.29834	15.0
300.19949	62.5
301.24512	108.3
305.16644	53.0
305.2066	75.7
305.24844	367.5
305.62225	12.0
306.24899	137.6
306.32788	8.1
307.18765	82.3
307.25952	138.4
308.24286	225.2
308.74359	51.2
309.20544	121.8
309.25128	99.3
311.19373	258.3
313.28046	86.4
315.1926	114.3
315.23123	101.2
316.27405	211.2
317.28543	141.5
319.26297	744.2
322.27121	7.6
323.27869	30.5
324.18283	38.9
324.24081	52.8
325.2511	111.8
325.78961	19.6
326.25867	119.0
328.26672	172.8
329.24445	73.0
329.27832	94.6
331.26004	92.0
331.30161	160.2
331.34134	19.1
333.2428	19.1
333.27716	143.1
333.31577	15.2
334.25681	71.8
335.07724	24.5
335.29062	28.2
337.25128	174.7
339.66791	60.0
340.1983	15.2
340.27139	75.0
341.24631	134.2
341.28619	31.1
343.26224	1044.2
343.32916	16.0
344.2659	346.7
344.65695	22.5
345.23276	59.1
345.27667	452.4
345.61874	7.1
346.28018	30.0
347.25369	84.8
347.29218	81.8
347.32025	75.9
347.71155	54.2
348.29269	160.6
349.30463	117.8
349.99164	43.4
350.01779	138.3
352.2764	120.4
353.24063	192.6
353.28445	156.2
355.05942	105.2
355.26324	511.7
355.79495	112.2
356.25522	5.6
357.12466	27.1
357.24194	109.3
357.28079	223.6
357.83554	11.2
358.15158	31.1
359.2944	169.1
359.32733	121.8
361.16531	43.0
361.27213	1571.1
362.27463	180.6
362.32953	11.1
363.27942	137.9
363.31073	78.0
364.25061	28.8
364.32443	50.2
365.27808	55.9
365.97995	75.5
367.06097	50.3
367.26288	104.5
367.2915	82.1
368.25137	28.1
369.27661	179.7
369.3111	67.2
370.28403	85.3
371.16052	36.3
371.30011	246.6
371.54199	17.0
371.95782	36.8
372.25974	43.6
373.2731	714.1
374.27539	219.0
374.31534	123.2
375.28699	257.6
375.31769	283.7
375.38071	11.5
375.99982	75.0
376.25455	269.1
376.32993	15.0
377.26569	118.5
377.29865	107.6
378.27625	55.4
378.34775	55.9
379.15375	96.1
379.28433	1092.6
379.36792	5.2
379.54355	13.2
380.28091	88.7
383.29059	18.9
383.55911	9.8
383.58295	11.3
384.32715	88.0
385.26935	155.0
385.30609	188.5
385.37521	21.2
387.29105	150.3
388.27731	75.7
389.34204	514.9
389.43518	14.0
390.03735	46.8
390.27325	64.1
390.34753	118.0
391.2233	174.4
391.28467	546.5
391.35626	540.4
391.4967	17.0
391.66254	18.0
391.96622	45.9
391.98639	9.1
392.27954	106.8
392.36624	113.6
392.49472	32.1
393.336	54.0
394.29602	103.1
395.29211	39.2
395.3696	53.0
397.31393	110.9
399.27658	56.4
401.32388	66.6
403.28381	46.9
403.35574	536.1
403.42105	5.1
403.72845	9.0
403.93109	9.0
404.17575	33.8
404.3577	46.4
405.30139	372.8
405.37466	59.8
406.00256	20.0
406.30154	121.7
406.85751	13.3
407.27557	189.9
407.30655	195.6
407.34836	101.1
409.29141	191.3
410.29095	57.1
413.23779	42.1
413.51462	5.3
416.04117	139.6
417.29837	16.0
417.32855	15.1
417.64471	22.3
418.30368	83.3
419.31833	14.0
420.30472	48.8
421.3291	48.3
426.13931	7.0
427.33456	13.2
428.34964	35.9
431.32025	66.7
433.34119	126.1
433.39719	10.3
435.37973	57.5
437.38394	47.6
437.50629	12.0
437.99377	18.1
438.37439	56.2
439.34122	45.0
441.47586	11.6
444.22528	121.2
445.31635	12.1
447.36142	183.4
448.35336	84.5
449.15536	20.4
449.37894	93.0
450.66068	22.1
451.11557	59.6
452.30386	28.9
452.98874	17.2
455.37521	247.5
456.3826	191.5
459.35342	18.6
461.2959	72.6
465.24319	80.4
465.36847	388.9
465.75607	56.0
466.3746	249.2
467.39014	159.4
473.26895	100.0
474.29877	88.2
474.71475	34.0
475.16946	38.0
477.38028	46.0
478.18457	27.6
478.38937	54.7
479.14233	22.3
483.37918	673.2
483.6337	58.5
484.38287	366.5
484.67014	58.3
485.31241	48.1
485.39151	141.4
485.44315	9.1
486.47836	11.6
487.37778	115.8
491.32968	22.5
491.41	106.0
492.00058	38.0
492.37189	97.3
492.41727	36.6
494.28821	40.9
501.02765	15.1
501.24805	58.9
501.3923	1626.4
501.84558	25.2
501.94565	24.9
502.11047	42.1
502.39456	429.3
502.45062	12.9
502.74371	36.7
503.36502	53.2
503.405	214.2
503.78723	39.0
504.53531	13.1
505.09851	85.4
505.16583	105.7
507.23557	36.6
519.27332	39.9
519.31097	28.0
519.40173	878.1
520.27344	41.6
520.3913	344.6
520.54993	8.0
520.67688	25.3
521.13721	74.0
521.41119	95.5
521.54224	29.9
521.80432	13.0
521.87579	30.0
521.9408	61.2
528.15112	33.3
529.1734	263.2
529.26483	20.6
537.25916	84.3
537.31232	124.3
537.41394	3489.1
537.56287	5.0
537.61926	36.6
537.69788	29.8
537.95538	65.5
538.29138	115.6
538.33972	198.4
538.38757	1827.3
538.53076	21.2
538.71716	33.8
538.76306	59.6
538.83044	54.2
538.88129	54.0
539.02441	58.0
539.11993	11.2
539.56635	57.3
551.33295	30.8
563.30341	70.2
581.2572	16.5
699.42743	8.7
737.48944	41.0
875.55768	43.1
947.6557	17.7
969.56616	19.7
1032.59387	11.2
1052.38904	35.2
1169.05823	15.3
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009J1C
PEPMASS=537.415065
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 102.1046) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009J1C
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009J1C
SCANS=3419
ADDUCT=[M+H]+
EXACTMASS=536.407765220424
FORMULA=N/A
SPLASH=splash10-046r-3794220000-48c0b940dc719af076d1
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
31.59916	10.1
42.08637	32.9
43.0535	116.4
55.01858	92.1
55.05504	122.7
57.03404	143.0
57.06934	817.4
57.09692	30.0
57.39161	16.0
59.06286	46.6
62.98299	138.0
67.05461	952.7
67.10229	5.0
69.07024	1140.7
69.10748	5.2
70.06492	170.4
71.04733	111.9
71.06499	55.2
71.08563	209.6
72.08846	171.2
72.10823	9.3
74.09509	118.2
77.03897	338.9
79.05418	76.0
81.06973	1022.1
81.28956	26.7
82.07062	57.1
83.06633	179.1
83.08577	863.9
85.02758	170.2
85.06621	236.1
85.10184	218.0
85.13817	8.2
86.09455	159.8
87.04385	2307.2
89.06181	52.2
93.06886	320.3
95.08521	1619.5
97.06528	494.3
97.10056	1794.9
97.14018	17.0
97.17136	80.5
97.25296	37.9
99.04446	31.9
99.07866	90.9
100.11036	179.8
101.05883	352.0
101.0969	6.0
104.1047	53.3
104.28251	14.2
107.08565	777.4
107.1308	5.1
109.06422	245.9
109.10085	1755.0
109.46331	57.1
109.50266	47.0
111.04265	453.0
111.07968	214.9
111.11668	714.8
111.15897	47.8
111.19026	57.0
111.32232	19.4
111.68224	15.2
112.11943	154.5
113.05846	441.9
113.09656	382.3
113.17561	31.2
115.03847	4008.0
115.10755	42.1
115.11874	25.2
115.1348	48.3
115.27937	24.3
115.60056	8.2
115.9523	12.2
116.04594	33.0
117.05367	223.3
117.07078	214.3
117.10852	13.0
117.12043	5.2
117.5407	48.7
117.65861	28.7
119.08438	255.3
119.13434	8.2
119.97361	9.2
121.06289	469.3
121.09918	412.6
121.30006	5.0
122.1058	18.0
123.07977	92.4
123.11568	1045.6
123.43892	33.1
124.11993	79.0
125.09652	340.2
125.13403	671.8
125.19476	9.4
125.2781	23.8
125.45187	21.8
125.49906	15.2
126.33023	9.0
126.96868	100.4
127.07401	67.0
127.10642	39.1
128.06026	134.3
129.0898	158.2
129.12642	10.6
129.23918	41.2
129.4306	46.0
131.08519	1091.5
131.11992	13.1
131.50171	11.6
131.56628	14.1
133.10268	220.0
135.07706	247.8
135.11667	774.2
135.16867	5.2
136.07983	41.0
136.118	60.7
137.09503	88.2
137.13058	971.2
137.2993	24.3
139.0743	158.2
139.11186	341.2
139.15193	151.3
140.41826	17.4
141.72723	24.6
143.10692	200.6
143.23416	31.2
145.10257	188.6
147.06839	178.1
147.11633	364.3
148.06242	161.1
148.08208	92.1
149.09473	434.4
149.12802	88.9
151.11087	614.2
151.14946	205.6
153.05415	88.4
153.09143	75.2
153.1217	107.2
153.16451	56.0
153.23767	12.1
153.65213	36.7
155.10452	174.6
155.14026	42.2
156.14424	20.5
157.10114	345.6
159.11487	103.3
159.4247	12.0
161.0916	81.4
161.13051	190.7
163.07487	81.1
163.1116	41.6
163.14772	672.1
163.20602	20.1
163.84581	15.0
164.50594	25.6
165.12794	155.4
165.16515	169.5
165.19698	11.1
166.12585	100.0
167.10641	704.2
169.1178	88.6
169.56139	9.0
170.00621	20.6
170.10881	72.2
171.10182	1910.7
171.63339	47.8
173.13022	78.0
173.20872	19.2
175.11339	47.3
175.14894	363.8
175.27362	36.4
175.3519	56.0
175.80055	13.3
177.16502	1208.9
177.88922	55.2
178.08981	49.2
179.14124	582.6
179.17424	225.6
179.40308	38.5
180.10846	70.1
181.05095	43.3
181.1232	624.1
181.15811	334.1
182.88193	36.4
183.13835	1341.0
183.17365	225.3
183.41609	37.2
184.07689	87.2
184.28606	20.2
185.1288	76.6
187.00839	113.7
187.14761	893.5
187.64311	23.1
189.16212	419.1
189.20401	14.2
190.16101	26.3
191.1422	55.8
191.17653	77.5
192.14769	39.1
193.1593	49.4
193.19597	80.4
195.10715	151.4
197.15511	30.7
199.14822	238.3
199.1644	133.5
200.17204	184.4
201.1264	31.9
202.1624	58.1
203.14143	755.7
203.17725	230.0
203.42496	6.0
203.65317	7.1
204.18001	50.2
205.15866	270.4
205.22496	9.0
206.16005	104.3
207.17346	91.4
207.20628	100.5
207.53497	6.4
208.1483	10.4
209.15289	230.3
211.16568	83.4
213.41495	19.1
215.14064	36.6
215.17126	32.2
217.17638	120.1
217.19173	92.1
218.19748	155.8
219.13519	114.4
219.17731	112.3
219.20845	95.7
219.94142	10.1
221.15195	627.4
221.18965	161.2
221.21986	111.1
221.81206	66.3
222.1181	73.0
222.92537	126.5
223.05748	96.3
223.11429	72.1
223.17122	2207.8
223.23282	10.2
223.51961	15.5
223.63727	46.0
224.1752	125.0
225.16296	185.8
226.17377	33.1
227.17426	81.3
229.19109	119.0
229.58626	44.8
230.19235	31.2
231.17491	23.1
231.20415	149.5
231.82558	6.1
232.47266	30.1
233.19032	94.6
233.22096	108.2
235.16577	301.2
235.20178	225.2
235.24245	125.1
237.15959	170.6
237.1834	227.6
237.51228	8.9
239.16856	489.7
239.1958	185.0
239.24364	18.1
240.16991	31.3
240.2184	9.0
241.17975	481.7
241.24187	9.2
243.174	199.7
243.21037	163.7
245.14844	43.8
245.18375	162.4
245.22488	341.0
247.23894	209.1
247.60999	37.3
249.1469	258.1
249.18262	107.0
249.22089	161.6
249.25476	89.1
249.80069	38.4
251.19727	88.2
251.23549	380.0
251.3009	8.1
251.70901	35.1
252.07329	12.0
253.20647	26.9
253.25238	125.1
254.17363	15.0
255.21057	173.4
257.1907	30.1
257.21747	26.5
257.89059	17.4
258.14771	49.2
259.20575	315.5
259.24432	235.6
260.17072	16.3
260.20676	149.0
261.18201	173.1
261.2197	419.9
261.25476	91.1
261.66162	21.8
262.19394	34.0
262.25293	3924.8
262.31296	55.1
262.47556	14.1
262.72913	42.1
262.77988	32.8
262.82001	13.8
262.97205	24.1
263.02798	11.1
263.16623	11.5
263.20065	212.3
263.25586	4039.9
263.45834	13.5
263.53549	45.3
263.5697	42.8
263.62057	24.9
264.095	29.3
264.17413	37.3
264.26035	98.9
264.28891	16.2
264.38336	22.1
265.21664	671.8
265.27582	172.4
265.36243	10.0
266.228	46.2
267.17279	73.1
267.21002	135.9
269.18866	42.1
270.23129	167.2
270.29089	5.0
273.22635	121.0
273.25281	76.9
274.05997	82.1
275.19217	152.0
275.2359	46.7
276.20377	32.0
276.84991	208.2
277.08401	107.2
277.21426	1471.7
278.1571	46.1
278.2106	90.5
279.23105	5506.0
279.30847	18.3
279.35379	12.1
279.42874	30.0
279.52756	38.0
279.59219	49.2
279.62042	9.3
279.6969	42.2
279.76602	9.0
279.89539	66.3
279.99963	50.4
280.23407	753.7
280.32129	12.0
280.35532	9.2
281.05106	138.6
281.24887	741.9
281.29517	71.7
281.56265	17.5
282.05066	158.1
282.25125	216.7
282.2807	105.9
282.47141	28.6
283.20648	64.3
283.24353	48.6
284.20953	179.2
285.22076	46.9
287.19614	73.0
287.23135	40.2
287.26904	276.8
288.27295	183.9
288.3345	11.0
289.21695	98.2
289.25116	344.0
289.30194	9.7
290.25418	36.3
291.26553	10.2
292.47101	24.9
293.20657	94.6
293.24289	136.9
293.67053	10.1
295.22772	367.9
295.29083	5.0
296.23087	124.4
297.15814	9.1
297.24252	2207.4
297.43396	36.5
298.24551	370.1
299.1369	116.4
299.17346	44.2
299.23184	121.3
303.29407	85.6
304.24011	24.4
304.31091	105.6
305.23926	38.2
305.28381	300.4
306.28146	112.8
307.26022	198.9
307.67755	54.9
308.26181	16.2
309.64206	52.0
311.23529	127.1
311.28729	171.7
312.27936	131.5
313.14645	99.4
313.28741	152.1
317.28769	48.2
319.22308	99.7
319.2988	142.2
320.00278	40.0
321.25229	235.0
323.71951	34.6
325.21072	54.1
325.25452	70.1
327.2261	144.7
327.2493	119.1
327.30405	117.2
329.20596	78.6
329.28735	156.4
329.30328	96.9
330.37946	27.7
330.86911	31.1
331.29553	247.3
331.84753	31.5
333.27942	55.8
333.74023	50.1
334.27219	34.2
335.2464	78.9
335.28821	255.5
338.24811	118.7
339.26645	354.0
339.73813	54.0
340.22382	25.1
341.2489	56.6
341.28326	77.5
341.31546	89.1
342.00998	50.5
343.26263	723.4
343.30179	156.2
344.26706	103.4
344.46933	26.8
344.56354	187.9
346.34708	75.9
347.29401	985.7
347.33328	113.0
347.82193	15.1
348.29626	145.9
349.25671	35.1
349.30902	695.2
349.36722	15.0
350.30383	24.0
350.55774	40.6
351.17035	169.4
353.28424	264.4
354.31842	27.2
354.69144	11.4
355.07565	87.2
355.13681	74.3
355.25491	24.0
356.25836	103.2
357.27924	2026.9
358.02621	57.4
358.27985	171.4
359.29459	129.1
360.28012	36.4
363.1662	64.7
363.28674	79.5
363.31735	57.6
365.24106	9.0
365.27426	35.1
366.29828	96.6
367.26471	141.0
367.29703	93.2
367.83215	21.3
369.35138	274.1
371.29449	293.0
371.328	388.0
372.29544	157.1
373.17249	18.0
373.27469	78.9
375.24579	167.5
375.28784	456.9
375.88467	11.1
375.97244	45.4
377.2771	51.2
377.34415	167.7
377.58771	18.3
378.26175	21.4
378.52682	92.4
379.16177	47.5
379.27008	17.4
381.31433	46.0
382.29083	135.3
383.29678	27.2
385.2413	134.7
385.31131	33.5
386.30533	25.0
387.28317	40.1
387.35526	758.9
388.00208	18.3
388.29028	123.0
388.32758	55.3
388.37082	125.1
389.29913	155.8
389.3396	1822.3
390.34137	65.0
391.28485	14.0
391.34946	196.4
391.84778	60.6
391.93433	16.8
392.35864	75.0
393.26123	234.2
393.29752	112.6
393.34305	14.3
393.58194	10.2
394.3024	103.0
395.28247	20.2
400.26126	185.5
400.33957	8.0
401.30783	153.1
402.05307	19.3
402.3089	92.4
402.56924	14.4
403.28122	125.0
403.3176	292.1
403.35846	194.2
404.36142	128.3
405.37326	1816.7
406.29587	98.5
406.38046	198.1
406.78833	54.6
407.28052	82.9
407.3009	49.3
409.29367	99.1
411.272	618.3
412.28384	19.1
412.69391	21.9
416.04251	52.6
417.03143	240.7
417.29706	118.2
419.31873	98.3
419.39688	14.0
419.74554	58.0
421.29907	93.5
421.35007	15.1
422.88831	118.8
423.35385	113.0
424.23898	35.1
424.9447	95.0
428.37109	38.1
431.39075	83.1
434.23108	71.2
435.29773	47.9
435.36578	72.0
437.42615	24.0
439.38498	56.8
441.367	294.9
441.45016	20.0
441.74326	24.2
443.38605	93.7
445.38983	45.2
447.36011	103.1
447.80646	95.8
447.84451	15.1
448.35956	62.6
449.3028	34.0
453.42935	68.3
455.38788	434.3
455.53082	26.1
456.38321	178.8
457.39801	189.5
457.84576	50.2
459.37634	23.9
460.41278	32.0
460.43521	19.4
465.37155	425.9
465.43707	5.2
466.37436	222.5
467.2515	97.1
467.38455	405.2
473.35846	42.1
473.40628	138.1
473.436	93.4
473.69891	57.2
475.30579	42.0
475.37408	15.0
475.4158	32.6
477.44922	55.4
478.38889	29.2
483.38428	917.3
483.49115	6.1
484.39044	142.9
484.75342	37.0
485.39413	614.9
485.47812	15.5
487.40027	137.2
490.23206	160.7
490.30032	100.7
490.34488	23.0
491.40463	72.0
491.43954	60.0
492.42661	108.8
501.23795	22.5
501.29269	43.2
501.39151	3746.4
501.66025	34.5
502.00903	35.3
502.15723	62.7
502.2128	28.8
502.34448	42.6
502.39224	513.2
502.58704	72.2
502.87427	18.4
502.92688	68.9
503.10052	89.0
503.24838	33.2
503.40704	971.2
504.09909	33.0
505.29657	18.2
505.42291	180.0
506.30447	13.8
506.34271	16.3
507.41632	39.9
519.40857	1838.3
519.49609	354.3
519.71112	43.1
519.84711	20.6
520.22455	30.2
520.25629	32.1
520.40778	269.1
521.41827	480.1
530.79517	23.0
535.2995	53.1
537.02301	88.0
537.078	39.2
537.216	71.0
537.25	120.5
537.34949	192.6
537.41742	1300.3
537.51434	68.1
537.56635	129.4
537.61224	14.1
538.11096	21.1
538.33496	187.4
538.42603	145.0
538.47546	90.6
538.54675	6.0
585.84058	14.4
638.19574	17.1
650.8457	70.5
652.25824	17.2
762.65106	19.0
1162.37341	27.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009J1D
PEPMASS=537.41512
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 102.1046; sirius atomic difference: 6C, 14H, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009J1D
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009J1D
SCANS=3420
ADDUCT=[M+H]+
EXACTMASS=536.407820442708
FORMULA=N/A
SPLASH=splash10-0fi1-3894320000-6f77b73feeebd2400610
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
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45.03377	202.0
57.07098	68.0
69.07004	177.6
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71.04935	72.5
71.0853	303.3
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76.64964	21.5
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81.06948	333.1
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83.04986	17.3
83.08577	442.9
83.8923	17.1
84.2329	9.0
85.03049	155.0
85.06475	68.0
87.04355	636.0
87.20779	27.3
87.52959	12.2
93.06777	98.7
95.08508	975.6
96.08737	23.0
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100.11279	118.7
101.11483	30.0
104.1049	94.5
105.06619	114.9
107.08514	50.1
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111.04387	192.6
111.08141	168.3
111.11534	341.4
111.15038	18.0
113.06364	28.8
115.03909	772.6
119.0816	42.1
121.1016	232.0
123.08038	76.0
123.1161	726.2
124.12037	237.0
124.17065	7.1
125.09576	289.3
125.13198	345.5
125.92499	36.0
127.11173	154.9
129.05089	126.1
133.09888	19.0
135.08406	161.6
135.11371	231.6
137.0961	110.5
137.13173	383.5
141.06735	81.0
141.08775	221.1
141.12875	119.1
145.10022	507.9
147.11473	262.0
148.06628	122.2
149.13046	178.2
149.53709	10.0
151.07294	87.7
151.10612	15.4
151.14894	153.1
151.64737	6.8
152.11671	72.0
153.08948	210.7
153.12325	172.7
153.16498	7.1
161.09547	138.3
161.13316	198.3
161.43372	15.0
161.81065	40.0
163.14868	236.0
165.12697	51.5
165.15959	153.1
171.10069	734.7
171.14015	80.9
171.29614	24.0
171.45885	24.3
175.06982	48.5
175.14604	146.0
175.18272	10.5
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177.1279	32.2
177.16438	185.0
177.19464	23.0
179.10316	54.7
179.17343	119.7
181.12312	25.3
181.15353	149.6
181.65233	16.1
183.14023	241.1
183.19398	8.2
183.34834	33.6
184.87738	13.6
185.1315	105.6
187.14536	194.0
187.41508	8.0
189.1256	139.1
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192.1447	119.0
193.15816	130.9
193.19881	116.9
195.13226	7.2
197.13194	41.0
197.15195	71.3
201.16229	178.0
203.13872	53.0
205.15791	319.2
205.60503	66.9
206.15797	79.1
206.88994	131.6
207.17285	56.1
208.03011	191.2
209.1516	34.4
209.22565	103.0
215.177	48.3
217.14478	52.3
221.14835	302.7
223.06186	205.2
223.16608	336.9
223.21201	9.7
223.85286	24.0
227.07492	58.4
230.20721	19.0
231.1349	22.5
231.21248	41.1
232.20746	39.6
233.22716	190.2
235.16406	66.5
235.20247	81.7
237.17537	122.5
238.62112	12.5
238.72305	42.0
238.88969	18.6
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241.17485	218.4
245.19043	247.9
247.02338	84.0
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247.20107	70.0
249.16208	61.1
249.18275	74.0
249.42186	15.4
251.20169	45.1
251.23878	77.8
251.63812	44.3
253.06282	104.3
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254.18204	36.7
255.57574	19.8
257.04211	79.4
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261.22107	685.2
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261.72754	27.0
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265.21674	86.0
269.25867	20.2
273.22687	23.2
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275.09732	19.2
275.23248	97.1
277.21585	375.5
277.68832	20.1
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279.23166	2503.6
279.32535	18.5
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281.63123	14.0
282.04877	177.2
282.20975	58.5
282.27921	74.1
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302.21399	87.4
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307.26202	254.3
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321.30075	64.2
325.25522	21.1
327.16803	64.2
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331.61429	20.8
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338.13983	36.0
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350.38095	11.2
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426.18015	128.6
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622.64496	266.2
622.76135	18.1
657.24725	67.0
745.53705	16.7
750.55322	33.3
756.63666	60.2
783.27197	37.9
1144.42651	44.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009J1E
PEPMASS=537.415731
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 102.1052; sirius atomic difference: 6C, 14H, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009J1E
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009J1E
SCANS=3421
ADDUCT=[M+H]+
EXACTMASS=536.408430794271
FORMULA=N/A
SPLASH=splash10-0g2a-3984230000-9296c0a93fab88e77513
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
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55.01925	36.8
55.05433	299.5
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61.02868	67.6
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71.0851	330.4
79.05535	19.2
79.24999	19.2
81.03381	56.1
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81.2059	13.1
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83.08639	179.8
85.10102	216.5
87.04449	846.6
87.0864	10.5
87.23759	31.4
93.06838	165.6
95.08499	820.0
95.13876	9.1
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97.06568	139.2
97.10087	435.5
99.04309	237.1
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101.05846	103.2
104.10697	552.2
104.14429	17.0
105.07049	145.3
107.08588	298.0
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111.04451	325.2
111.07962	178.6
111.11491	330.3
111.1365	21.3
112.1185	53.4
113.06001	148.6
113.09402	133.8
113.70456	36.9
115.0389	1497.9
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116.03989	41.4
119.08249	172.9
120.0857	50.0
121.06416	218.0
121.10157	256.1
123.0811	221.0
123.117	466.4
123.14498	28.0
123.36628	22.7
125.06042	464.1
125.09624	629.6
125.13465	151.4
127.10609	85.2
129.05206	58.5
129.08929	49.3
131.08435	22.4
133.09918	92.6
133.42389	23.1
135.11255	92.1
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137.13129	125.2
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139.11223	212.9
139.14754	35.2
141.12535	150.6
147.11307	223.2
147.17084	5.6
149.09502	265.3
149.13449	236.7
151.07423	41.6
151.11055	167.2
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152.09505	13.0
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153.12622	233.7
153.16595	111.2
155.14227	194.1
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160.37593	22.7
161.13109	190.9
161.83588	15.1
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163.21025	13.1
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165.12436	380.2
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166.1658	35.8
167.10529	121.3
167.13756	59.1
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171.15088	21.4
171.32774	26.2
171.56902	40.1
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175.10909	112.3
175.1458	50.4
177.16292	219.7
179.01837	27.4
179.14276	488.4
179.20439	12.3
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187.14578	289.0
187.71066	15.5
189.16614	162.3
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191.17599	41.2
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195.1788	5.1
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199.2067	6.1
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207.17789	39.8
207.98347	66.5
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211.16428	50.8
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263.2356	398.5
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264.07858	14.2
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264.32568	9.1
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271.23563	38.0
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273.33939	16.0
273.82584	11.8
274.21799	83.1
275.13846	28.0
275.23691	87.5
276.1947	13.2
276.62674	60.1
277.21631	625.3
279.23163	2630.1
279.31305	11.0
279.50089	34.8
279.53638	77.6
279.5979	11.0
279.67352	8.0
279.93527	44.0
280.228	27.2
281.05334	120.1
281.11182	13.0
281.2486	445.2
281.2905	42.5
281.69464	19.3
282.25116	12.8
282.27728	217.1
282.35312	7.2
283.18973	65.6
285.40851	71.5
286.0054	40.9
287.15698	49.6
287.27054	120.1
289.22366	27.2
289.24585	83.9
290.2908	106.9
290.7916	55.5
291.15952	212.3
292.16849	32.1
293.25015	314.2
294.12015	33.0
294.22314	41.4
294.24179	25.4
295.22662	223.8
297.24222	1341.6
297.33862	6.1
297.74664	57.0
298.24478	34.4
298.38977	35.1
301.21991	5.3
306.12146	54.0
306.2413	36.2
307.13083	67.9
307.25507	42.5
308.7312	37.1
311.28915	70.3
313.22009	10.2
313.27563	27.0
315.19943	97.4
315.26852	86.4
315.30405	37.2
319.25903	145.7
319.32648	5.1
321.1261	15.5
321.26031	93.1
321.28494	46.2
323.20258	77.5
323.35117	22.2
324.12155	38.3
325.19852	72.4
325.2424	52.3
326.24249	79.8
327.22556	62.7
327.2905	70.0
329.28531	115.8
330.29062	127.3
331.29993	285.9
335.23285	38.1
335.27792	13.0
336.27362	14.8
336.99527	179.2
337.04697	9.4
337.19104	19.1
337.24841	26.0
338.18689	93.5
339.27032	404.0
339.34448	8.3
343.26309	243.9
343.29913	139.5
343.45007	46.0
345.99631	15.0
347.25867	27.2
347.29608	308.3
347.34521	91.3
348.11301	61.8
348.3028	17.0
349.30469	234.8
351.29669	71.1
352.01926	64.0
353.28363	290.4
353.31808	95.0
353.34192	23.7
355.07208	25.1
355.26428	57.2
356.00076	40.5
357.28021	594.8
357.79581	33.0
358.28497	56.3
359.25446	64.2
359.29224	72.2
360.29169	39.6
362.3111	113.1
363.25201	80.7
365.34821	18.1
366.49493	66.5
367.2998	94.5
367.505	20.0
368.26898	16.5
369.27322	71.1
369.72174	34.1
370.35086	63.3
371.29205	516.8
371.32285	209.6
371.37704	8.2
371.63504	12.3
372.28925	83.2
373.26923	233.6
373.31015	308.3
373.38998	8.0
373.50952	62.0
375.32611	46.4
376.28842	37.4
378.51984	30.0
378.60764	34.1
379.27374	111.7
379.71805	27.1
381.27145	16.2
381.59747	28.1
385.28876	42.9
387.2825	94.7
387.36157	269.8
387.43802	11.9
387.88733	35.1
387.91403	28.8
389.30353	114.0
389.33768	394.0
390.1019	10.0
390.34171	274.0
393.25168	92.3
393.30917	7.0
401.30664	75.2
402.3067	171.0
402.38278	7.0
403.35651	108.5
404.11368	16.6
404.36243	140.9
405.37012	317.1
406.07327	50.2
406.1575	16.2
406.19955	10.2
406.30353	129.4
406.33157	104.3
406.37445	254.2
406.44287	8.6
407.28381	150.9
407.30542	99.2
407.34802	201.8
411.2681	78.4
412.27924	162.9
413.3374	67.6
413.37289	21.0
415.33859	24.5
417.33453	65.1
418.26529	75.3
419.27728	47.9
419.64084	53.7
420.32025	30.6
420.38141	92.8
421.35831	44.3
422.91028	32.8
422.9772	137.1
423.04623	9.8
423.28183	26.1
431.18732	35.0
431.26282	42.9
431.38232	13.0
435.27692	22.0
438.00024	85.1
440.73947	40.6
441.36581	66.5
445.27509	58.8
445.39499	29.0
447.36002	104.0
452.22217	80.3
454.81241	82.0
455.38736	310.2
455.77832	24.7
456.39389	26.7
457.40628	141.9
459.25052	50.0
459.30426	37.3
461.37872	148.2
465.37369	228.9
466.36517	29.0
467.38394	126.6
472.72574	57.2
473.79367	98.1
474.86304	51.0
475.41306	23.0
477.38663	56.0
483.39249	369.4
483.56088	44.2
484.38736	69.0
484.42157	46.4
485.39026	37.6
487.34595	49.7
487.40494	67.6
488.30219	18.6
491.43222	5.2
492.40665	10.8
492.79675	24.1
493.36777	91.0
500.71518	20.5
501.39215	1643.8
501.48831	11.0
501.89725	13.1
502.04037	31.2
502.28296	33.0
502.33463	48.2
502.40195	308.4
502.73645	39.6
502.84882	27.8
503.0546	18.1
503.41006	398.8
503.79715	86.0
504.02805	16.8
504.13181	17.0
504.84259	10.1
505.18643	26.0
505.30133	203.9
505.38538	7.0
505.42877	36.1
519.11591	81.0
519.4043	858.2
520.40771	85.0
520.45032	128.4
521.4173	114.2
522.24036	30.5
527.10345	40.0
537.22882	172.2
537.36743	290.8
537.40936	771.1
537.47791	70.4
537.80048	35.0
537.91071	16.0
538.30426	63.9
538.39392	257.2
538.41998	163.3
539.23425	28.3
544.33197	72.8
577.93488	18.8
652.63348	188.4
652.70996	11.2
676.45148	58.3
688.47015	12.0
710.20978	42.2
727.31891	31.6
753.17725	30.0
812.73962	12.9
827.79437	21.5
834.40802	62.7
987.49512	71.1
1010.79889	8.0
1018.49756	26.0
1183.38489	32.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009J1F
PEPMASS=537.415876
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 102.1054; sirius atomic difference: 6C, 14H, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009J1F
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009J1F
SCANS=3422
ADDUCT=[M+H]+
EXACTMASS=536.408576116071
FORMULA=N/A
SPLASH=splash10-0lfs-3975220000-dfba8a0a92792d5420c4
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
42.09352	26.6
43.01773	352.2
43.04493	5.1
43.05497	278.3
44.04898	169.5
45.03421	363.0
45.06093	10.2
46.06476	160.5
46.08878	5.1
55.01791	273.1
55.05436	513.9
55.08379	10.0
57.03483	442.4
57.0705	1656.7
57.09858	31.2
58.07393	191.0
59.04999	189.8
65.58696	56.0
67.04327	118.3
67.05405	979.4
67.08239	16.0
67.16791	8.1
67.39035	13.1
69.06968	1999.9
69.20086	10.0
69.21533	27.0
69.42384	22.7
70.06558	45.2
71.04949	189.3
71.08548	607.0
71.36697	23.6
71.91732	17.3
74.09476	102.9
74.39011	33.1
76.55808	23.0
77.03927	162.2
77.38184	14.0
79.05359	266.3
81.06991	2239.2
81.1208	5.1
81.21557	15.8
81.24197	6.5
81.49136	12.0
81.54505	39.0
83.04799	350.7
83.0857	2371.2
83.24276	6.1
83.27002	52.0
83.30662	22.0
84.08862	242.7
85.02927	53.3
85.06588	509.1
85.10056	316.2
86.16853	13.1
87.04398	5472.8
87.10363	26.0
87.13915	17.6
87.23395	18.5
87.42199	23.0
88.73324	21.3
91.05312	81.5
92.05465	88.3
93.06935	580.7
93.19128	47.1
93.2282	14.1
95.07013	120.8
95.08572	3507.0
95.12196	31.0
95.50551	81.9
96.08821	150.2
96.11124	16.0
97.0636	435.1
97.10108	3412.0
97.22215	52.2
97.28162	35.7
97.44757	11.1
98.10417	71.5
99.04376	422.0
99.08073	663.2
99.22108	27.3
101.02448	81.4
101.06113	99.4
101.48895	5.0
104.10676	683.4
104.14587	10.8
104.34229	31.7
105.06996	663.0
105.10912	91.3
107.04822	57.3
107.08485	548.7
109.02778	116.6
109.06258	152.8
109.10113	3748.4
109.18359	29.9
109.45942	18.0
109.48085	27.0
110.10363	220.4
110.51299	27.0
111.04491	1200.8
111.07957	236.9
111.11662	1119.9
111.31875	45.0
111.36169	82.0
112.08441	32.8
112.11885	247.1
113.05808	786.5
113.09578	756.7
113.13865	26.1
113.43661	26.4
114.08756	32.2
115.03899	8858.8
115.07196	383.0
115.13575	82.0
115.28054	35.2
115.33903	18.4
115.38758	18.0
115.45857	5.1
115.5259	40.8
115.74394	51.0
115.85929	14.5
116.04162	443.5
116.08043	11.3
117.05407	102.0
117.07027	264.1
118.05883	22.1
119.08615	686.6
120.08922	81.4
121.06127	78.8
121.1003	1404.8
122.10619	238.0
123.08063	354.2
123.09114	248.9
123.11725	2224.1
123.29611	44.4
124.06946	108.8
124.11712	77.8
125.05888	402.2
125.09643	1964.2
125.13122	932.7
125.18374	18.0
125.39717	5.1
126.0334	36.6
126.09817	230.9
126.13687	39.6
127.03561	178.3
127.11127	610.2
127.51701	19.3
129.05551	620.7
129.08992	190.4
129.54251	12.2
131.08548	1617.5
132.01314	75.2
132.08859	76.6
133.10233	358.3
133.58824	25.4
133.83803	137.3
134.02612	21.3
134.53966	37.6
135.08121	595.0
135.11682	668.2
136.11986	96.3
137.09616	278.2
137.13138	1490.1
137.17162	35.1
137.32405	51.1
137.38908	13.6
137.57695	23.1
138.09747	15.6
138.13493	159.2
138.16554	17.0
138.50053	20.0
139.03703	139.1
139.07365	178.3
139.11172	191.3
139.14825	508.3
139.65384	93.6
140.11421	14.0
141.08963	143.3
141.12842	372.3
141.17111	6.6
143.06923	311.0
143.10669	716.2
145.10011	692.4
146.10394	173.1
147.08064	44.4
147.11603	883.1
148.11969	38.3
149.09509	517.1
149.13251	635.4
150.13512	210.2
151.11151	875.6
151.14781	1177.1
151.19547	20.1
151.45215	45.3
152.15121	144.2
153.09091	1186.6
153.12749	1365.6
153.1624	122.2
153.1983	10.6
153.38412	15.1
153.50905	24.0
153.81943	30.0
154.12645	110.5
154.9039	18.1
155.10788	415.0
155.14284	1153.0
157.10103	454.8
157.11948	210.0
157.53273	32.2
159.08072	101.4
159.11745	494.4
161.09338	23.0
161.13211	1518.5
161.20801	35.7
161.29825	121.8
161.51759	60.9
162.13477	65.8
163.01895	46.4
163.1069	125.8
163.14874	1435.6
163.19666	16.3
163.97835	8.1
164.1503	150.8
165.08911	242.1
165.12617	256.1
165.16423	591.8
165.21744	9.9
166.06567	48.1
167.0683	76.6
167.10567	612.8
167.14067	241.2
167.3903	21.3
167.61983	20.4
167.67569	21.0
169.12019	640.1
169.15437	104.0
169.19521	62.8
171.10257	3213.1
171.15863	37.9
171.24622	29.8
171.31361	36.3
171.33899	9.4
171.59161	19.3
172.10371	257.6
173.09323	101.4
173.13133	477.9
174.12973	84.6
174.98344	122.2
175.11288	120.0
175.14868	821.7
176.15057	364.1
176.18828	9.0
177.12985	62.5
177.16391	2578.6
178.16898	267.6
179.1024	119.8
179.14207	1053.5
179.17986	806.9
179.34789	14.5
180.14622	85.3
181.08464	46.2
181.12402	351.9
181.15717	200.6
181.19185	77.8
181.22166	68.9
181.38971	33.4
181.573	53.8
183.13785	2318.2
183.18787	38.1
183.32901	8.1
183.62292	68.9
184.00461	11.5
184.07686	278.9
184.11632	81.2
184.14061	105.6
185.08083	158.3
185.13165	542.8
185.15222	244.1
187.14633	1022.7
187.77771	34.0
187.89633	23.0
188.14943	31.8
189.12914	142.3
189.16318	554.1
190.13234	148.6
191.14293	395.3
191.17856	348.0
191.21893	13.1
192.14842	63.3
193.15698	290.2
193.19435	242.9
193.23915	34.7
194.16483	127.2
195.13673	481.3
195.17577	389.3
195.38753	96.5
196.17026	55.8
197.12778	112.4
197.14925	188.9
197.18709	125.6
198.13144	68.3
199.14594	148.2
199.16809	132.2
199.19864	12.1
201.16289	42.0
203.14203	1272.4
203.17953	652.5
204.14374	41.3
204.18092	32.0
205.15793	1787.7
205.1935	164.1
205.35898	20.0
205.60324	40.1
206.01732	32.0
206.1561	198.9
207.13623	341.0
207.17482	758.8
207.20479	165.1
209.15364	344.8
209.19093	42.0
210.1407	7.1
210.18979	99.8
211.14687	57.4
211.16653	222.8
211.57988	6.0
212.20763	18.6
213.12666	180.5
213.16022	96.2
213.18654	245.4
213.23053	13.6
215.14583	32.3
215.17862	591.0
215.22215	18.0
216.17761	30.3
217.16347	56.0
217.19531	220.6
217.52782	44.8
218.16435	39.9
219.14162	77.1
219.17006	245.7
219.20952	258.7
220.06584	162.9
220.18022	189.2
220.20961	59.0
221.11464	17.0
221.15195	722.9
221.18362	311.9
221.22514	469.4
222.15288	164.7
222.2226	168.8
223.06169	128.7
223.12985	30.2
223.16924	3981.7
223.31689	23.0
223.47685	102.3
223.51961	6.0
223.55081	36.6
223.79582	50.0
224.05038	83.0
224.17247	207.3
225.18452	286.5
225.2188	106.1
227.13722	73.5
227.18472	88.1
227.20531	139.0
228.06049	35.0
229.19562	204.1
231.17017	358.0
231.20911	159.2
231.62451	34.7
233.1566	22.6
233.18837	6.0
233.22899	418.8
233.45662	15.6
234.15659	91.0
234.22974	112.8
235.17082	155.7
235.20595	529.1
235.23877	205.0
235.28003	14.0
235.31737	9.0
235.37363	38.7
236.20329	68.5
236.24126	22.3
237.15782	191.0
237.18323	537.4
238.17986	15.4
239.10805	55.9
239.16251	833.5
239.17572	611.0
239.1989	421.5
239.23027	117.9
239.9987	79.3
240.09546	67.7
240.16795	53.6
240.27216	12.2
241.18533	571.3
241.584	24.4
242.34673	23.2
242.6554	18.1
242.84262	30.3
243.17517	155.5
243.2094	604.1
244.17462	13.0
245.15086	310.0
245.18806	504.3
245.22487	1218.2
245.63315	51.9
245.97665	60.3
246.19278	166.2
246.22885	93.5
247.16951	101.0
247.20399	557.2
247.24007	1067.1
247.31461	21.0
249.18146	214.1
249.2235	353.9
249.25528	614.0
249.32025	13.0
250.25459	23.1
251.16589	85.1
251.19894	190.4
251.23422	673.2
252.16257	229.7
252.23805	85.7
252.65894	63.9
253.1819	97.5
253.25095	94.0
254.24974	25.2
255.17915	53.6
255.21429	26.6
256.15747	99.8
257.14078	75.9
257.19031	461.3
257.22705	305.6
257.35693	39.0
257.84253	16.2
258.2179	50.0
259.16953	161.6
259.20297	844.4
259.24142	197.0
259.51486	20.1
259.58209	36.3
259.8739	14.1
260.25391	128.7
261.22043	1675.1
261.25662	344.0
262.13251	43.0
262.21689	82.9
262.25067	643.3
263.19971	512.8
263.24277	988.9
263.78302	63.7
264.24234	62.8
265.13605	47.5
265.21536	818.3
265.25427	154.2
265.4191	33.2
266.21259	40.0
266.2702	62.7
267.61636	69.0
269.14926	55.3
269.18396	209.8
269.23428	16.0
271.16638	25.0
271.20279	125.3
271.24121	234.0
271.55591	35.1
272.24802	87.8
273.18018	58.1
273.21973	204.2
273.25665	148.4
274.26538	53.9
275.19052	103.6
275.23459	170.6
275.2713	127.5
276.24304	74.9
277.12003	38.4
277.17331	98.0
277.21637	2773.8
277.32242	6.2
277.73386	30.0
277.77429	18.4
278.22278	173.9
278.44882	23.9
279.1618	95.4
279.23218	11943.2
279.42383	57.7
279.46735	55.4
279.50977	21.0
279.60898	8.0
279.68585	91.3
279.77759	28.1
279.92349	21.0
280.02289	31.8
280.2352	1653.2
280.31271	17.6
280.50372	14.7
280.59244	6.2
281.05243	228.8
281.1781	101.4
281.24762	2055.5
281.8808	20.2
282.05423	160.3
282.18558	15.8
282.25244	223.3
283.20389	77.3
283.23782	68.9
283.27582	51.4
284.24002	81.2
285.18842	45.5
285.24942	27.8
287.19815	165.8
287.5618	33.8
287.81488	60.0
288.27234	126.4
289.18073	110.9
289.22006	203.2
289.28891	113.9
291.20123	22.4
291.2312	278.7
291.26642	223.8
292.27509	57.8
293.11761	85.2
293.16806	25.6
293.20471	61.4
293.24756	1621.4
293.31552	27.9
293.76208	14.7
294.20966	46.3
294.24756	121.7
294.4249	25.1
295.12424	50.5
295.15662	38.8
295.2229	150.7
295.26196	85.4
295.61938	14.0
295.90659	16.0
297.11957	52.3
297.24142	4253.8
297.55994	13.0
297.58896	31.2
297.72147	36.1
297.95004	18.2
298.24438	522.4
299.01389	55.0
299.14542	56.1
299.20609	145.0
299.23636	121.3
301.23245	77.0
301.28677	231.2
302.25229	112.0
303.23111	90.4
303.3027	248.5
304.00201	21.3
304.2254	65.1
304.29916	47.1
305.24088	133.7
305.28397	187.0
306.01599	65.3
307.1879	92.6
307.26453	975.6
307.97336	20.1
308.25085	198.3
308.30383	14.6
308.73615	11.2
309.09088	91.2
309.16162	229.6
309.25403	98.3
309.67291	57.3
311.22018	85.9
311.28204	86.9
313.1691	182.0
313.21365	77.0
313.26404	78.8
313.28766	129.0
313.81677	15.2
314.12796	49.1
314.29303	132.6
315.22864	281.0
315.26935	407.8
315.30643	201.0
317.20792	30.0
317.24139	75.9
317.2774	159.8
320.00772	17.8
320.24622	167.2
321.0596	20.0
321.08878	77.2
321.12189	9.1
321.18463	21.6
321.23608	104.8
321.27396	338.5
322.32751	55.8
323.25574	233.5
323.2753	165.1
325.24988	248.8
325.29092	148.4
325.92081	20.5
326.24594	15.1
327.23572	66.6
327.26819	199.8
329.23718	102.1
329.2814	754.1
329.31662	158.9
329.35626	12.1
330.28647	107.6
331.25797	56.1
331.29987	1976.5
331.37152	10.1
331.90985	5.2
332.09259	19.6
332.13269	30.7
332.15399	71.5
332.26028	33.7
332.29926	32.2
332.52319	34.1
332.59549	12.1
333.27875	630.0
334.28458	41.2
335.16583	53.0
335.2283	112.5
335.29349	274.9
335.46005	26.7
336.2973	98.6
337.2612	13.8
339.22549	132.0
339.26675	711.7
340.26569	171.3
341.26382	52.0
341.31836	345.1
342.24719	62.0
343.21954	34.5
343.26303	981.8
343.34204	13.4
343.72198	9.1
343.94308	117.7
344.26959	97.7
344.29733	109.5
344.35544	58.6
344.56116	29.5
345.24927	88.3
345.27881	188.3
345.30957	77.1
345.73169	25.4
347.22443	67.8
347.2562	91.4
347.29544	1736.5
347.85507	26.2
348.29587	319.2
349.18069	86.4
349.23013	31.8
349.31168	1853.7
349.93848	52.6
350.302	110.2
351.26346	150.4
352.29706	303.9
352.33847	26.1
352.38364	6.1
352.52133	150.4
353.23868	112.1
353.28082	412.2
353.32074	228.4
355.06476	32.2
355.26224	106.4
355.2934	99.6
355.95703	55.2
355.99588	6.0
356.29514	86.8
357.20306	25.3
357.2446	228.1
357.27795	3862.5
357.39474	65.0
357.5	34.3
357.57892	37.6
357.63293	37.7
357.65784	29.0
357.7236	25.2
357.90808	37.6
358.05927	53.2
358.28134	513.7
358.39481	42.1
358.49969	14.1
359.2597	261.4
359.28732	530.7
359.36981	7.0
359.58765	53.6
359.7583	23.1
360.29291	38.4
360.66483	16.2
360.84845	48.9
361.27393	461.6
361.30533	340.3
362.19727	57.9
363.25809	34.5
363.29074	97.0
363.32016	238.0
364.33322	140.9
365.31418	42.2
367.26425	16.2
367.30338	81.5
367.32907	92.0
367.7309	8.2
369.27676	147.4
369.31058	42.9
369.35056	765.8
370.18179	144.3
370.26978	24.0
370.35324	309.9
371.25629	156.8
371.29553	1432.1
371.5267	7.2
371.93225	76.7
372.2326	44.0
372.29666	301.3
372.33487	99.3
373.30972	300.2
373.32812	193.8
373.38577	145.2
374.30908	207.7
374.38269	9.0
375.25229	188.5
375.28668	746.9
376.25589	100.3
376.29559	156.0
377.26434	158.5
377.29996	142.1
377.34079	145.1
377.3775	129.5
379.24484	171.7
379.28552	369.1
379.34201	44.3
380.85651	20.0
381.31015	108.1
382.14893	86.3
383.28708	153.5
384.29233	443.1
385.27307	121.3
385.31064	622.1
385.38297	14.0
385.95038	24.2
385.97714	20.0
386.31146	65.1
387.29343	21.6
387.36069	2395.3
387.51599	45.4
387.68021	27.0
387.78796	23.2
388.02261	25.0
388.20279	42.0
388.28787	44.7
388.36462	156.4
388.59827	15.1
389.26453	39.1
389.30408	1217.6
389.34052	3130.9
389.83319	13.0
389.91476	58.4
390.3045	152.4
390.34589	776.5
390.40659	10.6
390.87067	46.0
391.27917	76.4
391.35327	755.5
392.1644	80.0
392.94284	14.3
393.26065	185.0
393.28967	234.6
393.35327	60.3
394.13287	6.5
394.26068	29.0
394.60144	26.3
395.3349	89.5
395.42148	29.0
396.23792	32.2
397.30035	113.5
398.31039	13.0
399.2905	138.0
400.32809	211.5
401.30768	33.2
401.34937	43.1
402.30896	229.1
402.37439	7.0
403.27994	100.8
403.31418	51.7
403.3584	343.2
403.96481	16.0
404.36719	42.2
404.66122	31.1
404.89014	47.8
405.28796	42.2
405.37106	2825.4
405.69415	15.0
406.04248	67.1
406.30579	220.6
406.37384	323.4
406.66156	12.2
407.2731	85.7
407.31403	425.3
407.35126	176.5
407.41556	7.4
408.31851	132.2
409.30334	201.9
411.27692	521.0
411.35934	13.0
411.6134	48.1
413.3385	82.7
417.2923	42.5
417.36786	78.7
418.37881	59.1
419.31006	181.2
419.38547	139.2
420.32285	46.6
420.38867	45.3
421.01312	18.7
421.33633	59.9
421.37274	109.9
423.30112	46.0
423.37439	176.8
423.39502	153.4
424.21201	28.9
424.59647	60.3
425.20663	67.3
425.34271	99.1
427.39282	65.5
429.09259	17.9
429.37814	127.5
430.36349	29.3
431.31467	121.0
432.25571	24.3
435.28409	28.7
436.32172	79.0
437.27344	28.9
437.32214	120.3
437.38245	144.0
437.77658	69.7
438.36487	36.5
438.96887	11.6
439.35614	72.1
440.35532	107.3
441.35516	28.0
442.29724	92.5
442.36938	191.4
443.37924	170.1
444.39658	220.8
445.41312	17.1
447.36224	434.8
448.3082	36.1
448.36993	58.7
449.38385	23.2
451.36346	59.1
451.69666	32.2
452.37408	23.4
453.37341	75.0
455.30835	30.2
455.38943	633.8
455.90994	9.1
456.3996	19.0
456.42914	77.4
456.57489	38.5
457.3616	112.3
457.40396	395.0
459.37857	35.3
459.42239	128.3
461.21451	199.7
461.28622	10.0
461.66721	38.5
462.35001	42.3
465.32019	81.1
465.37506	1215.7
465.49304	15.1
466.03418	31.2
466.37491	369.5
466.43646	56.0
467.3894	552.5
469.40295	170.2
470.14978	42.8
472.42297	60.5
473.39374	415.0
473.47253	21.1
473.59879	5.1
474.39728	116.0
474.66736	49.7
475.08591	28.1
478.27719	92.0
482.70996	48.4
483.33432	213.7
483.3812	2901.3
483.72806	34.1
483.88297	73.7
484.00717	25.5
484.05072	57.1
484.23312	21.5
484.26379	41.1
484.38989	630.0
485.39651	859.7
485.50702	70.7
487.35178	30.1
487.41617	149.8
488.28931	28.2
491.28217	23.6
491.32809	101.0
491.40903	126.2
491.44934	90.9
492.44952	31.5
493.21048	80.6
497.35287	79.1
501.02139	70.3
501.39212	8385.8
501.53503	68.2
501.62103	46.9
501.65091	6.0
501.77527	25.1
501.84778	61.0
502.0246	39.0
502.13037	137.2
502.20255	39.5
502.24283	65.5
502.30511	9.0
502.39819	1455.5
502.62631	22.2
502.67151	19.1
502.78845	27.4
502.89313	20.5
502.96014	14.5
503.06296	24.7
503.26392	31.1
503.40814	2727.6
503.54514	10.0
504.10107	108.1
504.32394	19.5
505.28473	100.9
506.38846	23.3
506.43265	22.6
507.35291	71.9
509.43802	65.0
517.6347	27.2
518.4256	28.0
519.14886	8.3
519.35266	82.0
519.40387	4781.4
519.49176	359.6
519.60602	30.1
519.77252	10.1
519.79651	15.6
519.93048	29.4
519.98932	5.1
520.10675	75.4
520.40918	440.4
520.47607	52.3
520.61298	41.3
520.80176	8.1
520.84338	35.7
520.9743	11.2
521.27203	10.2
521.34143	79.3
521.41669	753.2
521.51031	17.0
521.55878	56.4
521.61627	25.0
521.91217	18.3
522.45062	17.2
535.27533	95.0
537.31689	231.4
537.41382	2708.2
537.73535	96.2
537.75946	49.6
538.01422	12.1
538.37506	515.5
538.41907	471.2
538.48419	307.3
538.68365	27.1
538.73236	17.0
538.92609	14.4
539.24121	46.1
566.11975	14.0
583.22577	10.2
586.47363	62.4
589.65125	14.4
614.4303	22.3
666.02527	17.0
686.07068	12.4
707.05389	16.3
717.37115	14.0
748.57043	41.2
753.2121	58.7
794.37048	15.1
862.31262	10.3
890.66583	36.1
891.60657	15.6
898.30743	9.1
912.69897	17.0
953.84222	48.0
963.50049	17.2
998.90167	43.1
1016.06616	30.2
1046.66553	21.1
1064.98792	34.8
1123.38147	22.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009J1G
PEPMASS=537.415928
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 102.1054; sirius atomic difference: 6C, 14H, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009J1G
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009J1G
SCANS=3423
ADDUCT=[M+H]+
EXACTMASS=536.40862843192
FORMULA=N/A
SPLASH=splash10-0fba-3894220000-8846d7ca7953de88798d
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
38.96357	24.0
43.01767	284.6
43.05373	98.3
45.03371	253.2
46.06628	201.0
50.11649	20.2
55.05449	437.6
55.07428	20.2
57.06949	944.1
57.10473	8.0
57.38949	20.5
58.07341	98.3
59.05257	33.3
60.08214	34.7
60.44336	21.0
61.03874	51.1
62.90413	18.1
67.05398	987.7
67.2506	26.3
67.65324	58.2
69.0325	29.2
69.06994	1458.0
69.09953	43.0
69.27322	94.5
69.52607	26.4
70.95757	100.7
70.99239	42.6
71.04816	423.2
71.08549	1244.2
72.14156	15.0
74.09832	36.0
77.03934	168.1
79.05446	338.5
79.09499	5.1
79.20015	16.4
80.04778	122.6
80.25281	29.8
80.83331	27.0
81.06933	3875.8
81.11095	31.8
81.19952	26.0
81.21206	40.6
82.0691	288.0
82.10767	9.0
83.05019	182.3
83.08532	1979.8
83.24599	12.2
83.37931	25.0
83.51929	28.7
85.0645	621.1
85.10059	268.9
85.22617	26.6
85.34042	11.1
85.60555	39.8
86.64646	7.1
87.04367	2683.7
87.08052	111.5
87.53438	8.4
88.04755	227.0
90.95583	15.0
91.05443	309.3
93.06955	495.4
95.05447	176.1
95.08549	1670.7
95.12875	15.6
95.19588	18.0
96.08782	86.1
97.06528	139.1
97.10068	3494.7
97.30088	21.0
98.10307	143.7
98.83022	46.9
99.04288	187.9
99.08013	273.3
99.17243	17.1
99.2317	39.7
101.06036	309.5
104.10702	1201.6
104.14713	11.0
105.11152	53.2
107.08356	819.8
107.1176	18.0
107.13091	8.4
107.56068	26.0
107.83525	42.1
108.09274	51.6
109.06674	65.7
109.10073	2179.9
109.31689	12.2
109.37155	38.3
109.40751	53.2
109.68819	38.9
110.10478	182.5
110.13673	9.2
111.0422	652.3
111.07944	397.9
111.11567	1909.6
111.21611	14.4
111.47305	15.0
111.48508	53.0
112.04793	198.2
112.53971	71.3
113.0593	1159.0
113.09441	440.0
113.62727	14.0
115.0387	4240.2
115.08821	19.9
115.18578	10.1
115.51829	68.1
115.61043	21.2
115.66395	19.2
116.04156	143.9
117.05028	237.0
117.07192	161.9
117.70374	21.1
119.08385	630.6
119.97093	23.0
120.08818	60.8
121.06389	151.7
121.09991	922.7
121.13913	7.0
121.49533	9.0
121.55284	11.0
121.64487	26.0
122.10172	23.0
123.07947	762.6
123.11616	2357.3
123.16845	20.3
123.43769	17.0
124.99708	47.3
125.05929	504.6
125.0962	1114.1
125.13186	178.1
125.23026	19.3
125.93959	40.2
126.09235	57.7
126.56953	37.2
127.07558	265.2
127.1111	264.2
127.40236	28.1
127.52888	23.3
128.07939	73.0
129.02985	47.2
129.05611	797.2
129.09102	126.0
129.11566	23.7
129.26068	12.7
129.79709	25.0
130.05962	91.9
131.08476	1256.2
131.12364	24.1
132.08626	114.3
133.10109	989.8
133.15192	22.8
133.38087	18.8
134.0247	196.6
134.10359	47.2
134.46759	35.8
135.07977	715.1
135.1169	1332.1
135.34599	59.5
135.59694	12.2
136.11588	66.0
137.09244	194.1
137.13271	1718.9
138.13321	186.6
139.07472	135.7
139.11191	794.5
139.14882	149.4
141.08757	156.2
141.12842	411.2
141.17705	14.5
143.09048	164.1
143.10617	463.0
143.14656	19.0
144.87016	38.8
145.10165	138.8
147.07747	184.2
147.11787	727.0
147.2025	14.0
147.33331	28.0
147.35887	185.0
147.39381	20.8
147.50153	151.0
147.55769	119.2
149.09544	841.7
149.13039	253.7
149.20099	7.0
150.09464	78.4
150.43117	12.5
151.11143	489.7
151.14648	608.2
152.08194	65.9
152.14761	63.0
153.09161	626.0
153.1273	165.9
154.08907	124.5
155.08702	191.3
155.10468	456.4
155.14272	528.3
155.44162	13.0
156.89232	17.1
157.10077	260.9
157.11937	150.0
159.11664	556.9
159.16557	28.0
161.09584	143.7
161.13231	535.2
161.1813	6.1
161.47748	17.8
161.528	47.4
162.12074	30.0
163.11278	577.3
163.14839	1641.5
163.20515	26.3
163.61435	28.2
163.79288	30.9
164.1178	132.6
164.1479	11.6
165.08591	57.2
165.12759	971.6
165.16367	934.9
165.22101	14.2
165.36787	78.9
166.09358	123.5
166.12956	295.9
167.10716	446.3
167.14047	158.8
167.22813	13.0
168.11122	17.9
169.11818	287.5
169.15292	167.6
170.99019	23.4
171.10199	3221.4
171.13756	237.0
171.24991	14.2
171.4147	41.8
173.13391	381.1
174.13449	90.8
175.11063	113.0
175.1485	684.3
177.12868	126.6
177.1635	1229.9
177.21243	13.0
179.10904	217.8
179.14249	330.6
179.17183	89.1
179.21796	7.0
180.14639	177.0
180.56123	25.2
180.76706	35.5
181.02446	89.0
181.12318	689.0
181.15691	696.5
181.26753	27.1
181.57019	16.0
182.16766	42.3
182.20515	11.1
183.1382	1052.9
183.22203	33.9
183.38528	7.0
183.7905	28.3
184.0159	28.5
184.14265	11.8
184.22008	6.1
184.73619	10.3
185.13225	485.1
185.1955	6.4
185.45848	25.2
187.14821	1535.1
187.2001	14.2
187.28627	34.0
189.12274	62.0
189.16449	880.0
189.2905	8.0
190.16452	63.4
191.14357	431.2
191.17271	95.6
193.15593	101.9
193.1944	344.9
194.11971	19.3
195.12054	85.7
195.13913	330.0
195.17044	50.1
197.11092	27.4
197.1519	265.1
197.18736	135.9
200.15092	149.8
201.12532	28.5
201.16605	450.0
203.10742	10.1
203.14276	594.2
203.17528	181.4
205.12038	103.1
205.15761	799.5
205.19496	482.0
205.62292	17.2
206.16151	41.1
206.53441	63.4
207.13603	56.2
207.17789	603.6
207.20502	304.7
208.01849	57.0
208.21439	36.7
209.15276	213.5
209.18713	74.1
209.55043	38.2
211.17021	316.3
212.15236	78.3
213.16078	18.0
213.18759	90.0
215.18629	47.0
215.19746	17.1
217.15514	94.0
217.19356	131.8
217.98126	41.6
218.19127	33.2
219.17584	164.2
219.21057	147.9
219.48354	6.2
220.1716	31.0
220.20964	52.3
221.15317	1652.6
221.19098	431.0
221.22272	104.6
221.49113	38.2
221.54286	8.0
222.15576	279.7
222.25742	21.8
222.55739	12.3
223.06415	239.6
223.12106	113.0
223.16896	2001.5
223.24066	95.2
223.34819	25.3
223.39386	24.0
223.60228	16.1
223.69615	10.1
223.72247	7.3
223.76909	25.1
224.07088	8.0
224.17365	224.4
224.77409	15.0
224.88881	58.0
225.1601	36.1
225.18823	123.9
226.16864	123.3
227.13658	61.1
227.17513	173.1
229.1927	433.8
230.19336	172.8
231.17548	222.7
231.20956	173.3
232.17363	33.4
232.99165	18.4
233.15179	210.0
233.19179	461.9
233.22368	109.1
233.40587	21.1
233.50151	21.2
233.86832	19.0
235.09839	61.0
235.20976	152.0
235.24081	240.3
235.50226	34.2
235.58389	16.0
236.16878	225.3
236.24086	94.0
237.14584	71.5
237.18721	714.2
237.21631	231.0
237.6683	11.6
239.16367	794.2
240.09367	96.2
241.18489	524.1
241.26491	5.0
241.57831	42.0
242.16991	93.4
242.19569	115.3
242.21669	72.1
243.17096	166.7
243.21191	472.2
243.25464	20.1
243.28391	30.0
244.21251	146.1
245.1886	254.1
245.22578	1223.3
245.54567	25.6
246.22868	118.4
247.1723	49.2
247.20102	315.2
247.2426	660.6
247.30876	5.0
247.34712	13.0
247.60945	52.2
247.64349	22.4
247.68086	16.0
247.70276	11.0
248.20621	67.2
249.14903	282.7
249.18353	231.6
249.22028	391.2
249.25507	291.2
249.64958	38.6
250.22229	76.1
250.26518	123.1
251.15068	80.3
251.20137	345.0
251.23653	718.7
251.70039	111.1
251.96858	50.7
252.19934	262.5
252.23981	167.9
252.2681	107.0
253.25018	255.9
253.63242	6.0
254.07451	22.8
254.21489	45.3
255.17918	346.3
255.19971	203.1
256.15775	90.7
256.18317	21.0
257.15842	205.8
257.18832	227.4
257.50687	32.2
257.70822	26.1
258.19196	86.0
258.22812	50.5
259.15631	47.4
259.20819	432.6
259.23773	182.4
259.59326	43.0
259.63919	7.6
260.17215	211.1
261.14703	108.3
261.22162	1608.3
261.49078	37.9
262.22015	403.6
262.25247	3995.9
262.3457	14.1
262.50412	13.8
263.20026	415.8
263.25241	2674.1
263.29459	235.5
263.47308	24.4
263.67105	35.3
263.78134	47.4
264.24054	260.6
264.30347	8.0
265.09143	94.8
265.21341	353.7
265.25165	225.3
266.22491	46.7
267.17188	70.3
267.23157	379.5
267.30875	10.3
268.11676	53.8
268.18185	48.2
269.18512	60.2
271.1684	18.8
271.2005	48.8
271.24426	255.0
273.18622	193.0
273.21536	129.4
273.25555	410.4
273.83813	39.0
274.15573	67.9
274.26199	77.0
275.19864	147.5
275.23187	74.8
275.27386	371.5
276.26892	208.4
277.13577	177.1
277.17371	78.2
277.21619	3031.1
277.28906	38.4
277.43884	17.0
277.48495	42.6
277.56702	63.2
277.60754	17.1
277.69473	28.3
278.21677	312.2
278.90536	44.2
279.15503	38.4
279.19247	33.6
279.23145	8553.9
279.31873	23.0
279.36533	103.5
279.46027	53.6
279.50128	41.6
279.62158	114.0
279.69589	12.1
279.73508	85.9
279.77151	20.0
279.91016	56.6
279.9422	6.2
279.99841	18.5
280.14627	21.0
280.173	27.2
280.23398	624.9
280.31274	5.0
280.388	7.1
280.56329	25.0
281.04907	167.4
281.20425	20.0
281.24988	1515.0
281.35773	93.1
281.37921	38.6
282.2489	119.2
282.2836	82.3
283.24323	121.0
285.17947	161.8
285.21744	74.5
285.25937	154.4
286.67874	14.1
287.23193	125.3
287.27148	374.2
289.21176	149.5
289.25443	163.5
289.28366	201.8
289.88931	18.0
291.15646	65.5
291.19046	85.4
291.23267	370.0
291.30057	71.2
292.24225	54.3
292.26862	61.1
293.22043	250.5
293.24551	1019.3
293.55402	29.0
294.24734	195.2
294.66336	37.2
295.23688	144.0
295.25732	147.1
295.34418	5.2
296.24567	97.3
296.28931	7.2
297.24344	4292.1
297.34381	11.0
297.41626	39.2
297.5296	25.1
297.70358	20.2
298.2453	359.8
298.6712	73.9
299.2695	38.3
301.24597	102.6
301.29678	29.4
303.22925	134.2
303.30453	184.0
305.12238	9.0
305.24429	247.9
305.29166	49.0
307.2345	111.2
307.26117	370.6
309.15918	17.1
311.26059	166.3
313.2912	366.9
314.06042	49.6
315.23312	51.9
315.26559	69.0
317.26984	45.1
319.25482	5.0
320.27341	27.8
321.27936	228.1
321.32101	11.0
322.27649	203.1
323.24066	76.8
323.28256	65.8
325.25421	420.8
326.28568	100.9
327.16455	50.2
329.23837	129.4
329.28171	188.4
330.28394	207.9
331.29782	1553.5
332.25833	45.2
332.30078	141.8
332.42386	22.1
333.27942	507.3
333.31409	235.0
334.28058	105.3
334.33511	5.0
335.26456	125.7
335.29031	216.0
335.35648	5.2
335.8027	14.5
336.29391	108.8
336.33679	6.5
337.2901	36.6
339.26746	571.2
339.50543	18.0
340.26248	40.0
341.24557	86.8
341.28275	74.2
341.31036	38.0
342.01767	72.5
343.26102	1070.7
343.2933	313.4
343.67673	45.4
344.32391	58.4
345.21518	94.4
345.24146	89.8
345.27777	383.1
345.3233	54.1
345.71011	10.3
347.29327	2358.2
347.39874	6.3
348.02759	21.2
348.29453	310.9
349.31247	1257.5
349.38129	6.2
350.3035	46.0
351.29749	32.0
352.2739	57.3
352.61136	23.1
353.25168	156.9
353.28378	660.0
354.25497	110.4
354.29001	139.7
355.21515	35.0
355.26065	256.0
355.33246	9.7
356.25128	23.3
356.29858	62.3
357.03952	33.1
357.28003	2184.0
357.35568	14.1
357.599	55.9
358.04623	31.5
358.22327	27.1
358.2774	133.6
359.26776	169.8
359.2962	71.8
360.03403	27.3
360.30658	48.5
361.2124	77.1
361.2728	184.1
361.306	266.8
361.99014	16.4
362.22931	94.1
362.276	33.1
363.24469	44.0
363.26947	16.0
363.30923	18.1
363.3562	76.0
364.2565	42.3
365.3009	76.2
366.2915	21.5
367.2644	54.6
367.29895	126.6
368.31024	97.9
368.54684	70.9
369.28036	357.1
369.35156	396.4
370.28235	15.0
370.34735	16.8
370.5032	5.0
371.29276	1168.8
371.44092	7.1
372.19501	54.4
372.29443	120.6
372.33029	68.9
372.77356	32.8
372.88422	18.7
373.30655	408.7
373.33484	116.0
374.30878	84.8
375.24921	171.4
375.2894	1061.7
375.31409	550.3
375.36206	156.6
376.29483	122.1
376.83548	10.1
377.27377	65.6
377.30191	174.0
377.3421	22.1
378.05878	197.0
379.28558	89.7
379.32016	23.0
381.27734	133.1
381.31216	43.4
383.1882	76.1
383.29605	179.3
383.35086	8.0
383.99255	44.9
384.29492	241.6
384.35297	6.2
384.56555	123.7
384.90488	52.0
385.16415	27.0
385.27252	107.4
385.30957	261.9
385.34839	143.0
385.65643	26.5
386.30673	46.7
387.32455	125.3
387.36011	1700.2
387.42957	24.2
387.49323	7.4
388.36603	151.7
389.30118	776.2
389.3392	1306.0
389.55182	47.7
389.62683	23.3
389.75726	24.0
390.17084	20.5
390.30301	244.6
390.34531	336.9
390.54562	75.2
390.83578	43.1
391.17972	33.3
391.28653	72.0
391.35718	555.6
391.5856	24.1
392.20688	42.0
393.26349	167.0
393.29645	82.4
393.34747	7.1
393.4444	21.8
394.26846	96.0
395.29657	40.0
397.30817	107.1
399.02832	55.5
399.3252	233.8
399.39444	91.7
401.30688	14.0
401.33771	119.5
401.98709	139.9
402.29071	77.7
402.34058	79.5
402.8273	13.6
403.28275	257.6
403.31476	237.4
403.35907	106.2
404.23816	16.1
404.32205	28.0
404.35568	245.2
405.30249	133.3
405.37256	2676.4
406.33124	34.0
406.37555	68.2
407.30774	302.2
408.06473	7.2
408.31552	69.0
408.353	61.8
409.29904	52.0
411.26923	212.9
412.28873	31.3
413.33179	53.2
417.34708	34.2
417.37589	105.0
418.33066	96.2
419.31216	365.9
419.38873	70.0
420.31677	121.5
420.38879	114.6
420.44122	46.8
421.14261	19.3
421.29553	28.1
421.33609	183.2
422.35654	79.1
423.30316	68.2
423.35098	58.1
423.37381	62.9
423.61649	9.6
426.92303	92.1
429.34879	132.4
430.88416	25.8
433.3262	18.8
435.29446	17.5
435.38245	136.4
435.42407	17.6
437.37064	155.6
438.37927	39.8
439.44254	25.2
440.35669	135.3
441.37665	80.0
441.96497	43.8
442.37082	28.0
443.37512	69.1
443.43829	42.6
444.3847	50.0
445.39819	93.0
446.40485	150.0
447.34653	128.0
447.8367	39.4
448.6322	46.6
449.34833	78.6
449.36673	52.7
450.53418	26.5
451.15579	11.1
451.39352	71.9
455.38843	566.6
455.86444	14.2
456.39322	182.3
457.272	56.7
457.40311	325.7
459.25797	80.8
459.37717	229.0
459.42398	72.5
459.8851	21.8
460.29245	90.1
461.30463	65.3
461.34552	27.0
461.3952	60.8
462.7359	22.0
464.28534	32.6
465.16278	41.7
465.37378	1848.6
465.99628	66.4
466.37439	386.8
466.72791	21.1
466.83383	17.8
467.23151	38.6
467.38501	705.2
467.46445	6.1
467.73187	37.0
467.88934	35.4
468.09897	31.2
469.39474	113.1
469.45532	5.2
471.3031	33.0
473.35989	87.0
473.39633	403.2
473.43164	285.5
474.42322	122.1
474.78989	6.1
474.99451	13.0
479.40631	34.2
483.21658	96.3
483.38208	2149.3
483.64294	61.1
483.87286	29.3
483.91873	44.2
484.21741	33.4
484.39233	170.2
485.39902	1113.2
485.4729	12.0
486.37836	13.8
487.29056	37.6
487.42334	118.0
489.1962	9.0
489.39621	38.2
490.43533	34.6
491.34467	49.3
492.12204	190.0
492.20792	114.1
492.40402	61.0
492.44922	63.7
492.50842	38.4
493.38208	17.0
494.37744	59.3
494.40948	26.1
497.2518	39.9
498.68076	24.7
499.37064	36.0
501.23746	43.0
501.31598	71.1
501.39304	6192.5
501.50565	22.0
501.68845	27.3
501.767	32.2
501.82877	18.1
502.01086	43.6
502.28128	20.3
502.32803	44.5
502.39615	1248.7
502.64764	18.0
502.71002	50.3
502.9223	39.8
503.31879	74.3
503.40662	1935.6
503.66876	8.0
503.93631	16.1
504.21869	38.4
504.38791	52.7
504.61429	42.2
505.0831	43.0
505.24725	37.0
505.30774	114.4
505.94312	69.1
506.32642	55.0
507.42191	27.5
519.4043	2230.9
519.48755	399.4
519.57507	29.8
519.74774	7.2
519.82751	16.1
519.9032	17.1
519.9541	12.2
520.01782	23.0
520.12207	9.1
520.16449	28.5
520.2359	40.6
520.27222	59.8
520.36206	103.8
520.40924	503.7
520.47797	66.0
520.75562	14.0
520.89844	27.4
521.41577	340.3
521.51141	6.4
521.63708	11.3
522.18451	16.0
522.81299	7.1
537.32208	185.0
537.35638	469.2
537.41119	2653.1
537.47382	281.0
537.50635	94.0
537.76367	22.4
537.80139	21.1
537.90076	28.3
538.32251	58.6
538.38062	447.0
538.41937	701.1
538.47711	228.3
538.58667	16.6
539.13409	56.4
539.17609	53.0
564.49036	20.0
566.73999	19.3
613.81641	36.0
689.07013	14.0
691.58282	15.5
719.00983	20.5
750.57898	26.2
765.58228	37.4
776.54584	54.2
790.57318	17.7
866.75262	29.8
943.25336	21.0
1074.3335	58.8
1086.17163	43.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009J1H
PEPMASS=537.417594
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 102.1071; sirius atomic difference: 6C, 14H, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009J1H
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009J1H
SCANS=3424
ADDUCT=[M+H]+
EXACTMASS=536.410293819754
FORMULA=N/A
SPLASH=splash10-0uei-2954240000-937ec262953cadd94796
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
38.96397	83.9
41.03942	135.0
43.05486	274.1
43.31802	37.9
46.06594	347.1
46.08726	14.1
48.137	16.3
49.50028	13.6
55.01648	36.7
55.05464	1094.2
55.08546	37.5
57.07067	1103.7
58.29212	29.3
60.08044	111.3
62.40467	5.1
67.05466	1179.3
67.09567	5.1
69.06973	1487.9
69.19173	42.1
69.46133	31.8
69.81537	82.1
70.69225	13.2
70.80331	66.2
71.04912	19.7
71.08562	509.0
71.11512	15.3
72.08781	178.6
72.12054	15.0
74.09769	237.6
79.05358	341.0
81.0697	1730.6
81.10532	42.0
81.13651	5.0
81.47832	32.5
82.06635	9.0
83.04981	148.6
83.08582	971.1
83.11599	46.8
85.06452	405.6
85.1016	513.2
86.09627	81.3
87.04292	356.2
87.37534	28.2
89.58392	17.3
91.05579	137.0
91.22392	21.1
91.43758	46.5
93.06979	541.1
93.26468	40.5
95.08504	2624.4
95.13063	26.9
95.20399	9.6
95.41278	15.2
96.04905	31.4
97.06467	395.5
97.10143	920.8
98.10565	146.4
99.04248	24.7
99.07916	573.4
99.41119	34.9
100.04366	50.5
100.1093	22.1
100.16442	29.8
100.39432	44.1
101.05943	2217.5
101.11832	13.0
101.33878	33.0
101.58023	45.3
102.06393	137.0
104.10649	9286.9
104.17372	10.9
104.20461	37.6
104.282	18.3
104.3371	48.6
104.36017	32.5
104.37834	13.1
104.39712	70.5
104.41579	97.6
104.45242	27.5
104.51357	74.4
105.07097	487.1
107.04864	204.4
107.0845	604.3
107.14415	18.9
109.10135	1242.2
109.35671	6.2
110.10181	96.7
111.04429	1960.0
111.08081	330.0
111.11712	397.0
112.08102	147.3
113.05876	277.4
113.09638	1088.2
113.15034	10.2
115.03894	249.4
115.0744	60.4
116.04539	33.0
117.06685	77.4
117.79768	21.0
118.94121	43.7
119.08434	229.3
120.08907	203.0
121.05989	107.4
121.10112	1381.4
121.16131	14.5
122.10561	70.0
123.08083	410.0
123.11604	689.1
123.16034	9.0
123.43523	16.4
124.99753	378.0
125.05701	174.3
125.09581	640.8
125.12666	72.8
125.37286	7.2
127.11236	334.8
127.1498	6.4
128.11147	54.7
129.05341	830.2
129.09113	329.1
129.14169	7.1
129.18329	34.2
129.28835	57.1
130.05629	87.8
131.05467	78.1
131.08173	290.8
131.50189	12.0
132.09219	14.7
133.06721	62.2
133.10039	829.4
133.16194	9.3
135.11765	446.9
135.45792	5.2
135.57632	15.1
136.08617	167.2
137.06009	132.6
137.09241	200.5
137.13184	379.8
137.50471	131.9
137.798	61.9
138.10107	29.5
139.07597	218.6
139.11076	616.4
139.15503	9.1
140.11287	61.9
140.13902	50.2
141.06985	236.4
141.12697	195.1
142.1286	55.0
143.06905	191.4
143.08417	288.1
143.10445	317.3
144.13705	8.4
145.06343	87.2
145.10042	268.2
145.14624	5.1
145.25922	16.0
147.11801	130.0
149.09814	28.2
149.13062	576.1
149.17068	30.0
150.09828	77.0
150.32376	16.3
151.07556	32.0
151.11125	977.0
151.14825	932.2
151.192	17.2
151.87976	13.0
152.11288	383.8
152.14783	202.3
152.19714	11.2
153.08691	52.4
153.12898	139.5
153.33609	17.0
154.09616	46.5
154.12971	74.7
155.10345	321.1
155.14243	60.0
157.0864	401.1
157.12164	1011.1
157.38448	26.4
158.08337	26.5
158.12263	15.0
159.11552	389.3
159.15291	20.4
160.11739	167.4
161.09792	119.4
161.13173	343.7
162.13246	46.0
163.11052	663.4
163.14627	594.6
164.11896	122.9
165.12923	129.6
165.16226	229.6
166.09468	115.1
166.16281	10.1
167.10458	304.5
167.14156	63.9
168.1066	164.8
168.13295	12.1
169.11871	217.0
169.15791	14.0
170.98787	9.9
171.11237	202.6
171.93771	38.5
172.13736	102.7
173.13443	672.8
173.98212	24.5
174.13304	55.0
175.11427	135.3
175.14705	705.3
175.18318	42.2
176.15305	162.8
177.08998	24.5
177.12379	338.5
177.16187	97.1
177.31845	28.3
178.17058	62.3
179.06796	21.2
179.10458	45.2
179.14055	262.5
180.14151	45.0
181.08621	286.7
181.14069	11.2
181.44034	16.1
183.11243	53.2
183.14	33.1
184.07259	9756.4
184.17358	31.4
184.24297	29.1
184.29955	25.7
184.42336	20.5
184.49788	8.1
184.67436	12.9
184.71049	22.2
184.96111	39.2
185.11946	661.4
185.15071	373.1
185.87965	11.1
186.07887	74.0
186.12161	23.0
187.07622	49.1
187.14728	517.1
187.3429	15.0
188.15202	47.6
189.1232	132.9
189.16362	482.9
191.17647	326.0
191.22673	11.3
191.98473	137.1
192.01906	85.1
193.12463	190.7
193.15785	187.4
193.19312	77.9
193.4415	12.0
193.52644	47.8
194.12524	64.3
195.11142	103.6
195.13828	1069.3
195.17661	135.2
195.39563	15.0
195.80412	28.0
197.15137	229.7
197.1857	254.9
197.22762	24.1
198.88217	18.9
199.14682	52.1
199.22192	45.9
200.45494	44.5
201.12451	52.0
201.16454	382.0
202.98071	6.3
203.13858	45.1
203.99979	35.7
204.1834	92.2
205.12556	26.5
205.15898	486.3
205.2005	115.7
205.57457	48.5
206.03879	197.2
206.05217	179.3
206.15884	12.9
207.13168	34.6
207.17564	510.2
207.20316	120.1
208.01797	20.2
209.12971	260.5
209.15192	686.8
210.0305	42.3
210.15686	200.9
210.99368	89.8
211.14941	20.6
215.17383	151.9
215.43584	14.2
216.14081	14.0
217.15782	326.5
217.19427	582.4
219.13098	77.4
219.16777	24.1
219.21036	74.5
219.80139	19.4
220.05113	159.3
221.06125	35.1
221.15236	228.9
221.18195	51.6
221.22606	168.9
223.06732	105.3
223.13666	140.8
223.16861	1307.9
223.22839	31.1
224.17317	248.1
224.21822	23.0
225.03983	69.5
225.16225	353.2
225.1871	202.9
225.47958	18.5
226.04744	87.3
226.17221	166.0
227.13785	30.2
227.1814	63.9
228.64828	30.2
229.15869	40.3
229.1931	127.8
230.19186	51.7
231.16699	218.4
231.20886	196.9
231.23784	28.1
232.14793	24.1
233.15121	88.4
233.18773	206.1
233.22406	99.5
234.14915	55.4
235.16837	675.1
235.20091	148.1
235.24103	343.9
235.28651	14.6
237.07687	12.3
237.1468	129.9
237.18594	224.9
237.55708	40.2
238.99884	113.0
239.03815	8.1
239.16628	558.4
240.09332	128.3
240.14713	89.3
241.15109	32.2
241.19781	234.1
242.19759	126.5
243.1225	70.4
243.13536	50.3
243.16678	197.2
243.20844	339.0
243.75342	15.7
245.1897	214.1
245.22081	92.6
245.58871	59.0
246.19441	149.0
247.16884	184.4
247.24132	387.1
249.14508	146.2
249.18211	94.2
249.21962	104.2
249.25645	425.0
249.31902	15.1
250.04675	103.2
250.183	57.2
251.16095	332.1
251.19469	107.2
252.09996	33.0
253.03299	17.4
253.15215	150.4
253.17749	109.2
253.22226	8.0
254.19817	110.9
254.24147	10.2
255.06894	74.8
255.17899	198.2
255.209	343.5
256.05731	45.2
256.21408	86.1
257.06613	45.0
257.15216	408.0
257.18939	149.0
257.21884	120.2
258.10876	297.1
258.19009	63.7
259.17236	230.3
259.2037	267.2
259.27603	14.5
259.67859	206.7
259.73502	6.0
260.20731	305.4
260.52042	43.5
261.18701	350.0
261.21945	350.9
261.25168	115.8
261.30426	5.0
261.54068	26.3
262.18317	113.2
263.12872	26.0
263.18961	120.1
263.2287	128.9
263.25183	58.4
264.07727	48.0
265.14484	51.3
265.21558	122.6
265.50327	12.0
265.52548	15.2
266.94513	83.0
267.16513	31.7
267.604	43.9
268.19739	89.1
269.14868	41.0
269.18808	383.5
269.22025	273.4
269.26788	24.0
270.22726	14.0
271.20126	205.3
271.24573	43.3
271.99042	39.1
272.16739	124.6
272.20938	105.2
273.18741	143.9
273.21536	53.5
273.25574	202.8
274.22632	73.0
275.10532	40.5
275.24005	73.3
275.2735	239.0
275.33902	5.1
276.75858	17.5
277.17123	20.1
277.21716	1096.2
278.21719	859.2
278.28973	7.0
278.50449	39.3
279.13736	40.1
279.23157	3371.1
279.53622	29.6
279.5762	12.2
280.11194	56.0
280.23373	273.8
280.30643	23.2
281.2204	177.1
281.41959	25.2
281.58878	22.0
282.04639	191.2
283.16074	36.9
283.20273	146.4
283.2464	167.1
284.19061	34.4
284.80048	81.8
284.84271	9.0
285.18353	330.0
285.26074	136.1
285.71252	8.4
286.22916	135.0
287.23761	223.4
288.0788	21.7
289.20776	50.1
289.24469	47.5
289.7587	32.0
290.22107	98.1
291.19971	117.4
291.23138	641.1
291.46652	29.0
292.06927	142.8
292.26523	107.8
293.17871	78.0
293.20547	95.7
293.24686	727.6
293.32416	26.3
293.96497	73.0
294.09	20.1
294.18039	93.3
294.20908	209.9
294.24698	269.3
294.31665	5.1
295.09906	53.0
295.19131	41.3
295.22675	866.8
295.66644	44.2
296.22607	384.5
296.26053	114.7
296.63074	21.6
297.17883	141.3
297.21152	44.1
297.25281	134.7
298.18085	124.6
298.22443	38.8
298.26407	84.7
299.0668	37.3
299.19421	83.1
299.2652	14.2
299.30978	20.5
300.1109	120.9
300.23114	145.5
301.21152	28.4
301.26389	56.1
301.70056	13.3
302.11151	37.2
303.21008	95.0
303.22919	142.5
303.27197	138.4
304.0289	119.4
304.23563	16.1
304.91727	93.4
305.2081	50.2
305.24304	231.5
306.2507	63.4
307.20956	55.0
307.25711	307.0
308.2594	42.0
309.25156	295.5
311.20752	55.6
311.242	81.1
311.2713	120.0
312.20908	20.6
312.25269	46.7
313.13843	67.4
313.20633	19.0
313.25015	83.9
313.28665	60.0
314.18713	94.6
314.24863	103.0
314.28427	37.2
315.26831	242.1
317.24548	63.1
317.28348	68.1
318.24384	88.3
319.26294	352.5
320.26822	92.0
321.1286	58.3
321.26434	175.6
323.26291	32.9
324.00079	62.6
325.25974	10.0
326.134	83.9
326.25003	167.6
326.28574	61.2
327.26553	348.0
328.30579	95.5
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329.44382	15.3
330.23013	15.8
331.16437	247.1
331.23386	116.1
331.25604	159.9
331.29535	134.9
331.34555	9.2
332.26532	25.2
333.25092	177.4
333.2767	267.7
335.21344	155.6
335.53116	31.0
337.17023	22.5
337.25253	102.4
337.28589	268.0
337.35632	9.2
338.25714	41.0
338.29102	151.1
338.92258	30.5
339.24573	258.7
339.28662	110.4
340.2561	180.2
341.28229	62.0
341.31546	78.8
341.47498	15.1
342.26218	268.3
343.2652	779.2
343.61179	39.0
344.26425	138.5
345.27682	743.7
346.28632	171.0
346.95908	34.0
347.16666	76.4
347.28836	330.7
348.33368	15.0
349.20602	192.7
349.30814	256.7
349.36581	19.1
350.14139	171.6
350.21896	6.2
350.77814	6.2
351.00632	23.2
351.14227	78.9
351.24847	110.6
351.2674	88.1
351.66766	26.0
352.29819	63.2
353.24179	292.4
353.27939	154.6
353.31198	34.5
354.24271	178.7
354.28766	105.2
355.26126	553.0
355.3284	206.0
355.72488	37.9
355.81137	26.2
356.0549	76.6
356.33636	38.2
357.27924	516.0
357.34357	10.7
357.74252	33.2
358.23624	28.9
358.27643	69.1
358.88113	99.1
359.25748	261.0
359.29294	379.3
360.29199	125.2
361.17227	74.2
361.27188	203.8
361.30722	68.3
362.18442	21.6
362.22946	13.6
362.27551	27.0
363.17654	13.6
363.26871	131.7
363.32233	98.0
364.00513	22.0
365.31424	218.1
365.40527	7.3
367.27231	82.4
367.29269	170.2
367.3634	7.1
368.02432	46.0
368.26761	107.5
369.27866	618.4
369.30698	246.3
370.28	263.5
371.00555	69.2
371.19733	87.6
371.25333	80.9
371.29022	299.1
371.33023	77.9
371.68866	43.5
371.71533	14.2
372.29498	79.8
372.73636	28.9
372.83722	35.7
373.00394	44.3
373.27014	581.9
373.3475	551.0
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373.4632	51.0
373.91129	19.0
373.9917	10.0
374.15353	22.0
374.2785	113.1
374.30801	117.0
374.35095	18.6
375.23752	73.3
375.28979	119.9
375.3244	104.0
376.07251	17.0
376.29379	127.4
376.98325	82.4
377.27121	207.1
377.28949	147.0
377.33527	186.1
378.28107	16.5
378.42258	38.6
379.14059	84.1
379.19482	35.0
379.28091	183.7
380.09598	17.2
380.19556	51.0
381.1572	59.4
381.27246	227.5
385.1796	70.2
385.26581	118.1
385.30923	671.8
386.27747	214.1
386.30911	141.4
387.28659	404.1
387.31882	262.7
388.28802	172.1
388.34503	11.0
388.37811	8.0
388.58374	17.4
388.93524	37.4
389.2662	318.2
389.3418	2205.1
389.4617	21.4
389.96973	23.3
390.14148	46.6
390.27832	48.6
390.34235	612.2
390.39517	63.2
390.43036	11.1
390.46475	7.2
390.88443	21.3
391.28809	1031.4
391.3588	1127.1
391.4408	8.3
391.55768	31.2
391.5863	15.9
391.6727	16.8
391.80545	28.0
391.90088	88.5
391.96378	11.2
392.28348	159.9
392.32126	96.9
392.36176	240.3
393.06815	18.5
393.12131	19.0
393.26715	72.0
393.29428	33.0
394.29874	190.6
395.27133	403.4
395.38611	31.4
396.29712	169.2
396.3555	6.0
397.33945	95.2
399.29419	83.6
399.32846	131.3
399.81183	7.6
400.32697	87.0
401.20905	92.0
401.30814	121.9
401.33676	65.1
402.34506	77.9
403.27347	42.0
403.36002	817.5
403.43756	14.2
404.09805	34.9
404.32809	29.1
404.35858	328.0
405.09146	36.4
405.29684	961.8
405.36621	129.9
405.47723	9.2
405.56027	11.0
405.73572	13.2
406.19971	107.3
406.30536	973.7
406.38495	10.7
406.99722	32.0
407.20093	58.5
407.27249	394.6
407.30554	173.3
407.34589	254.6
408.27615	95.4
408.31802	35.8
408.66229	21.1
409.30154	132.1
410.29935	53.8
411.30304	104.0
411.32538	107.9
411.3797	14.3
412.16412	36.7
413.13907	97.6
413.1814	84.6
413.30414	157.1
414.37955	48.3
416.02527	18.9
416.31628	27.5
417.2977	266.7
417.79486	40.4
418.29449	93.1
419.27682	110.5
419.31036	214.2
419.3519	100.2
419.63077	12.2
421.29373	288.1
421.327	166.1
421.3587	89.8
423.09412	63.8
423.27567	102.6
423.31708	181.9
425.17365	62.0
425.31711	99.8
427.1915	44.3
428.21204	83.2
428.32355	31.2
429.3689	71.4
431.31482	156.1
431.35596	69.6
432.32776	11.4
433.32172	43.5
433.66269	25.8
435.31345	25.6
437.23053	23.3
437.34543	42.4
437.38123	70.1
438.30646	42.2
439.20215	31.2
439.23065	64.1
439.35687	65.6
441.13156	22.1
441.37341	140.1
442.22086	80.5
442.36478	54.2
442.49524	7.3
443.37985	56.1
444.06744	34.5
445.2533	10.5
447.36087	147.4
447.38058	129.0
448.36523	118.0
449.3324	13.6
449.3757	28.1
455.10825	26.7
455.3869	485.0
455.44879	11.1
455.63397	70.0
455.78314	41.1
455.93738	39.5
456.07874	83.3
456.39954	93.5
457.24017	49.5
457.34094	129.5
457.3728	45.3
458.28113	124.2
458.36826	66.7
459.241	21.6
459.27988	26.0
459.32315	5.1
459.37866	211.4
459.45364	6.5
459.62268	34.2
460.38962	124.2
460.8764	32.2
461.25711	130.9
461.30676	289.7
463.42368	29.0
465.37012	1464.5
465.45505	12.0
465.75522	10.3
466.36935	453.9
466.55103	9.1
467.00934	34.2
467.30249	26.0
467.42279	39.1
468.87589	211.1
468.98843	90.1
469.36734	86.9
472.61734	23.1
473.10818	15.2
473.25735	46.9
473.29932	63.2
473.39429	273.5
474.11667	34.6
474.2739	57.2
474.30573	85.6
475.37	97.1
477.33902	36.0
477.38455	91.0
477.65887	8.4
478.38495	88.8
479.18793	135.0
480.10959	9.6
480.14682	16.0
481.3688	122.8
483.20731	43.0
483.38226	2140.2
483.4606	18.2
483.58734	26.4
483.64313	42.2
483.68155	18.3
483.85825	26.5
484.05472	85.1
484.38672	748.1
484.58597	21.6
484.78827	32.9
485.31839	72.3
485.36267	168.9
485.4241	20.5
486.98328	15.2
487.06766	22.0
487.28604	62.5
487.36951	82.6
488.64993	10.0
491.25171	5.4
491.30191	12.9
491.39734	44.1
492.20038	33.2
492.40082	26.0
492.73129	78.7
493.27365	36.7
496.23309	113.1
496.27344	162.6
497.27872	137.5
499.36267	37.7
499.42725	39.9
500.78113	63.8
501.04294	63.1
501.20737	44.7
501.25238	53.0
501.31006	176.7
501.39044	4201.7
501.50909	36.2
501.54083	16.0
501.57977	16.3
501.6424	53.0
501.82126	34.0
501.96924	159.1
502.02423	60.3
502.06628	52.9
502.09503	48.0
502.25983	33.6
502.39615	1832.4
502.55963	59.1
502.60208	8.0
502.80402	8.4
503.05286	11.0
503.17007	6.2
503.40497	336.2
505.26199	63.4
505.31754	383.0
505.82083	66.6
506.02112	16.0
506.14835	23.3
506.33362	160.7
506.44165	58.9
508.17465	29.3
511.91281	21.6
518.38873	49.9
518.42529	10.1
519.13953	62.8
519.27368	234.0
519.40173	2613.5
519.48669	13.0
519.72852	14.5
520.13696	42.4
520.37939	1976.4
520.672	26.6
520.9776	19.3
521.00989	58.6
521.18353	36.3
521.41449	85.0
521.50952	12.1
535.72577	31.3
537.27454	183.5
537.35168	922.3
537.40503	1580.7
537.50543	32.0
537.73358	37.6
537.76141	98.6
537.91229	56.2
538.12927	51.2
538.21515	35.0
538.28424	164.1
538.38525	11442.8
538.52985	40.0
538.60248	35.0
538.65894	15.1
538.72345	24.3
538.7793	19.1
538.87537	62.7
538.93365	69.0
538.99432	105.1
539.11261	6.0
539.14331	14.0
539.18231	70.6
539.24023	26.4
539.29675	11.0
539.37738	23.1
539.46637	19.1
539.56805	40.8
539.65674	51.1
540.01581	40.2
561.37958	9.0
582.90594	56.0
613.16162	24.0
631.65802	7.0
650.45581	16.2
663.74084	41.4
668.29541	16.6
671.29413	11.0
707.23547	29.6
707.29102	29.5
707.65967	18.2
734.4339	38.7
813.00848	61.7
850.92596	126.2
860.2298	8.2
882.53076	18.8
889.55579	62.6
939.31219	26.5
940.65668	12.7
1113.71326	19.5
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009J1I
PEPMASS=537.416199
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 102.1057; sirius atomic difference: 6C, 14H, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009J1I
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009J1I
SCANS=3425
ADDUCT=[M+H]+
EXACTMASS=536.408898730469
FORMULA=N/A
SPLASH=splash10-004j-3894320000-11a9a928e081d4d522d7
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
41.03823	154.5
41.1045	8.3
43.0537	130.4
44.05683	136.5
45.03342	5.0
45.08945	16.1
46.06579	330.9
55.05479	1110.5
55.084	18.2
55.14075	5.2
55.17209	36.2
55.22592	22.3
57.07044	621.9
57.13682	26.0
58.03685	197.2
59.04766	76.1
61.03762	45.7
67.05461	759.6
67.08539	20.1
67.18797	49.2
67.51495	177.7
68.05748	208.0
69.07052	600.8
69.1055	6.2
69.25673	42.7
69.81421	16.2
70.07315	113.0
71.04839	182.6
71.08527	411.2
71.11723	9.3
74.09584	192.0
75.09866	42.0
79.0534	364.2
81.06963	964.2
81.42562	21.4
81.79319	22.2
82.07333	42.0
83.04697	100.5
83.08581	1958.0
83.4435	8.4
83.72957	41.7
84.05179	30.2
85.06266	123.9
85.09851	208.6
85.40501	39.7
87.04343	1406.1
87.07764	21.1
87.65672	52.6
88.07576	162.1
91.05376	86.8
93.06822	163.5
95.08546	2079.5
95.13859	8.0
95.27707	11.7
95.37617	18.4
95.56033	14.2
97.06813	29.1
97.1012	1460.6
97.28067	19.0
97.29504	18.2
99.04349	701.8
99.07951	120.2
100.07702	63.0
100.11131	172.3
101.05788	174.4
101.09403	72.9
101.11746	30.9
104.10598	316.4
105.06601	157.3
107.08344	210.6
109.06446	165.9
109.10186	1436.4
109.4229	42.0
109.52477	12.1
109.76875	12.0
110.10403	87.1
111.04535	701.9
111.08071	249.6
111.11577	951.6
111.52094	35.2
113.05981	546.4
113.0953	126.0
114.98853	36.1
115.03914	2408.3
115.07516	157.6
115.09667	27.0
115.21276	20.1
115.60976	15.4
116.0425	30.3
117.06863	267.0
119.08262	369.8
121.06575	32.8
121.10107	886.0
121.15106	7.1
121.48434	66.1
123.07835	323.3
123.116	1231.7
123.22298	45.5
124.12093	263.1
125.01662	33.0
125.05851	115.3
125.09628	796.3
125.12994	285.4
125.44875	20.2
125.50817	59.8
126.06581	38.3
127.05863	30.0
127.07445	71.5
127.11048	333.7
127.16057	13.0
128.07288	87.5
129.05302	280.4
131.08495	480.1
131.12143	15.1
133.10017	580.0
134.0755	35.0
134.10416	121.2
135.08098	1008.1
135.11571	452.0
135.15173	37.6
137.09633	259.1
137.13077	498.2
137.48886	13.2
137.67244	26.3
138.13441	64.4
139.07411	100.0
139.11063	532.7
139.14922	146.1
139.34843	18.5
141.08809	321.0
141.12581	349.5
143.08478	163.1
143.10599	69.3
143.13438	7.2
144.10808	86.3
145.10063	134.5
146.10803	73.0
147.08078	93.0
147.11684	657.3
148.74751	65.5
149.0945	236.3
149.13094	467.6
149.44347	9.0
149.88976	8.3
151.11124	276.4
151.14813	757.5
152.11163	167.0
152.15518	11.0
153.0907	245.4
153.12735	374.4
153.6165	14.4
153.68935	48.7
155.10863	91.9
155.13985	135.8
155.76433	27.8
157.09953	266.3
157.15437	10.0
159.1143	325.0
159.42557	26.5
161.13136	719.3
161.17747	9.2
162.13644	44.6
163.07362	14.0
163.11163	212.2
163.14711	1337.6
164.14706	141.5
165.08629	95.7
165.1279	277.4
165.16534	516.8
165.21118	12.0
166.09769	24.1
167.10532	229.8
167.14233	93.7
167.18378	5.1
169.10268	86.9
169.12411	115.3
169.15552	320.5
170.10133	14.0
170.12425	76.3
170.24188	56.1
171.10034	906.7
171.29605	45.6
172.09804	27.0
173.09715	144.2
173.13246	145.0
173.22533	9.8
173.43732	28.8
175.11143	268.5
175.14725	625.1
176.14919	19.2
177.13049	72.7
177.16431	884.5
177.25479	36.1
177.37805	29.2
177.4539	20.6
178.12633	75.1
178.16803	37.9
178.87892	35.6
179.14357	503.7
179.17781	154.5
179.20615	6.4
179.45789	16.5
181.12317	340.0
181.1497	192.0
181.1936	73.4
183.13823	1847.4
183.33936	22.2
183.45473	35.4
183.66827	28.2
183.89519	24.1
184.01735	93.7
184.07297	167.5
184.81827	37.3
185.00418	67.2
185.12791	17.0
187.14673	1195.6
187.44856	16.3
187.52022	28.0
188.15422	29.8
188.52301	18.2
189.16331	387.8
189.55914	9.0
191.1375	38.3
191.17311	214.7
191.21938	8.3
193.0327	105.8
193.1235	111.1
193.15659	226.0
193.19151	130.0
193.76204	24.0
195.1385	161.7
195.17331	58.2
195.20761	51.7
197.18993	62.3
198.194	127.3
199.17004	69.8
203.14154	738.4
203.17667	305.1
203.35603	23.5
203.69978	14.0
203.72755	25.5
205.15813	1312.1
205.47093	15.3
207.14186	30.1
207.17291	255.2
208.14119	119.1
208.17433	88.4
208.45601	53.4
208.92302	23.2
209.15379	205.5
209.18944	105.0
209.23981	5.0
209.88962	52.3
210.15237	144.4
211.14711	240.0
211.17645	191.1
212.17259	61.0
213.16116	36.0
213.46941	17.4
215.17729	112.8
217.19553	216.0
218.99625	26.6
219.17178	404.6
219.20795	123.3
220.14417	143.6
221.15494	798.0
221.1875	286.1
221.21698	55.9
221.65756	16.0
222.08891	33.4
223.06354	81.2
223.16907	2143.1
223.35693	18.0
223.6245	26.3
223.69165	32.0
224.17239	302.7
225.1286	32.8
225.18538	268.8
225.24582	13.2
225.26004	10.0
228.1814	118.5
228.2186	11.1
229.18483	83.7
229.37628	11.3
230.13492	25.0
231.175	219.1
231.20961	278.6
231.26642	6.2
232.17744	131.3
233.18933	71.1
233.22676	95.3
234.15349	78.5
234.22563	10.0
235.10176	74.9
235.16882	98.2
235.20062	61.4
235.24489	298.8
235.55515	40.1
237.1843	243.3
238.42218	36.1
239.05513	72.8
239.08307	18.4
239.16165	726.8
239.29286	63.0
239.33472	8.0
239.38086	67.9
240.16498	127.2
241.1803	547.9
241.33603	36.0
241.68762	36.7
241.75893	66.0
242.90521	5.0
243.09633	15.1
243.20862	212.6
243.58864	29.1
245.15724	60.2
245.18465	184.0
245.22618	489.2
245.28497	10.0
245.69902	55.0
246.19286	166.4
246.22266	44.1
246.49014	29.8
247.17143	132.9
247.20732	110.9
247.24229	182.7
248.23836	25.0
249.04109	42.4
249.18021	90.1
249.22063	198.1
249.25819	56.6
250.18794	139.2
250.26073	31.2
251.06772	53.5
251.15842	50.5
251.20209	292.7
251.23555	1012.1
251.27162	244.3
251.33411	12.5
251.36772	16.1
251.43256	58.8
251.57182	34.5
251.94147	6.0
252.07608	64.4
252.20248	60.7
253.02263	22.1
253.08604	59.1
253.15157	66.0
253.24757	186.3
253.29562	11.0
254.1978	42.6
255.16574	143.2
255.6743	12.2
256.1944	110.3
257.19067	133.0
257.22574	200.2
259.13553	63.8
259.16528	270.3
259.19901	104.1
259.24033	86.4
261.17908	156.1
261.2215	970.4
261.26132	84.0
261.46179	39.5
262.21982	57.0
263.16791	201.4
263.20016	332.2
263.23618	745.6
263.30682	8.2
263.70941	14.6
263.7511	25.0
264.01495	42.6
264.263	246.1
265.03046	119.4
265.21585	634.3
266.99075	105.9
267.23016	42.3
268.15927	210.2
268.19229	24.1
269.07007	124.4
269.18912	76.1
269.22098	165.2
270.22635	81.6
271.19839	135.0
271.24725	9.2
272.17365	139.2
273.22446	102.5
274.68881	30.0
275.19815	207.0
275.27188	134.0
276.27933	168.1
277.21564	2416.0
277.284	46.6
277.34647	8.1
277.47986	8.0
277.59445	11.6
277.65817	27.3
277.7984	40.2
277.96069	50.6
278.18686	26.0
278.22101	172.6
278.25183	28.7
279.23166	6247.7
279.354	36.8
279.51669	21.0
279.66821	17.0
279.73184	16.1
279.8324	27.2
279.89471	38.4
279.99344	30.4
280.16327	112.8
280.23315	658.0
280.26773	98.1
280.29703	44.7
280.32748	37.4
280.50595	28.8
280.54962	8.6
281.01288	28.0
281.04745	74.1
281.15717	58.5
281.24469	1168.2
281.46777	9.0
281.53488	20.4
281.85883	22.1
282.03159	92.1
282.05432	250.9
285.23087	41.1
285.25824	127.2
286.26672	52.5
287.11075	160.2
287.16138	32.1
287.19739	150.5
287.23044	24.6
287.74509	19.6
288.11575	21.5
289.24539	12.1
291.15833	280.2
291.18848	69.0
291.26804	185.6
291.91544	43.2
292.23358	154.9
293.24774	634.0
293.31683	6.1
293.71005	10.2
294.07968	20.1
294.73007	13.1
295.23093	23.7
295.26505	176.1
295.78705	21.8
296.02072	30.6
297.18912	35.5
297.24301	2368.6
297.58746	7.4
297.62579	24.9
297.80099	49.7
298.08884	24.1
298.25052	72.2
299.14719	137.2
299.20172	161.2
299.23761	59.7
301.25674	183.2
301.31577	5.1
302.22351	24.9
302.24683	43.4
303.15308	111.3
303.2373	21.9
303.30197	49.0
304.14905	80.8
306.10342	12.4
306.21341	87.2
306.8096	34.0
307.11267	44.8
307.26144	284.1
307.31635	5.3
307.93961	35.4
308.25967	62.7
308.59909	59.1
310.18127	28.8
311.23849	123.8
311.26996	72.7
313.28909	213.8
314.18146	91.1
315.26154	12.0
316.27649	151.8
317.24826	100.3
317.61725	7.0
318.57285	20.1
319.25616	72.0
321.2818	203.2
321.3378	5.5
323.18741	177.2
323.2355	176.0
323.26385	160.4
323.30206	22.1
323.6665	16.5
324.5343	21.0
325.25201	314.8
325.29938	12.0
326.15265	13.1
327.22766	74.0
327.26578	83.6
327.30698	25.0
327.90314	70.9
327.95795	39.9
329.28949	126.0
330.2861	223.2
331.25845	120.1
331.29938	412.3
333.22662	108.6
333.28162	69.0
333.30273	15.2
335.15778	103.1
335.22537	103.7
335.28452	37.0
335.57993	16.5
337.20529	78.3
337.24875	39.4
338.2305	147.0
339.2316	28.3
339.26407	322.4
340.37976	16.0
341.24307	287.0
342.01031	20.1
343.22046	36.4
343.2619	557.7
345.16669	11.9
345.27338	59.5
346.16055	84.1
346.99725	26.6
347.20914	67.6
347.2926	370.8
347.48621	34.6
347.96063	24.2
348.0694	19.1
348.29736	538.2
348.36789	12.3
349.25549	101.2
349.30847	945.6
350.2742	119.1
350.52734	27.1
351.16452	30.7
351.29434	36.5
352.66495	36.0
353.24719	115.2
353.28391	407.9
353.36533	29.9
353.57983	13.0
354.11948	79.2
354.2822	10.0
355.26251	39.1
356.2673	45.7
356.34128	57.0
357.27884	721.4
357.35532	31.2
357.57117	10.4
358.23892	23.9
358.27887	164.5
359.26028	36.5
360.26236	60.0
360.82263	10.1
360.88867	31.0
361.17673	47.0
361.23907	73.6
361.26596	146.1
361.30508	127.1
361.34396	8.2
361.53796	29.1
362.27734	34.0
363.25189	149.4
363.3176	87.8
364.15298	37.2
365.30441	172.3
365.78061	23.0
367.26416	118.8
367.29916	24.0
369.28195	81.4
369.3475	199.5
369.52802	10.0
370.27988	186.9
371.25674	19.6
371.29395	743.2
371.32529	383.8
371.91827	61.0
372.30118	111.3
373.26761	30.0
374.14331	16.2
375.25537	326.5
375.28732	325.7
375.3175	297.9
375.35489	84.2
376.09482	37.1
376.79602	7.1
377.27206	655.2
377.33716	85.2
378.28317	25.4
379.28473	41.0
380.19958	24.1
380.32169	46.0
383.28754	374.9
384.29932	358.3
385.31213	456.9
385.3504	95.1
385.63672	21.2
386.31097	36.7
386.34302	83.9
387.29114	25.1
387.36142	790.3
387.43484	9.0
387.99155	77.7
388.36353	49.2
389.30103	726.9
389.33868	1521.3
389.49109	10.0
389.82782	32.5
390.34464	244.1
391.19781	47.7
391.28046	140.1
391.35028	230.4
391.87936	41.3
393.22327	13.6
393.26221	210.0
393.29172	143.2
395.00095	14.0
395.29355	23.0
395.90689	21.1
399.04752	46.1
399.28592	43.6
399.3248	120.4
400.28638	81.2
402.29831	48.1
403.22699	122.0
403.35532	392.3
403.45822	34.2
403.49899	13.4
403.62466	17.4
404.3475	51.8
405.29797	157.3
405.37106	1264.5
405.44904	10.2
406.21384	14.2
406.36417	156.6
407.31091	324.8
407.33966	168.3
408.78159	112.0
410.36423	110.7
411.27042	368.1
411.31381	90.1
413.28751	17.7
413.33911	92.0
413.3714	48.5
414.31406	28.2
416.15369	18.7
417.03708	82.9
417.29974	89.2
417.35834	55.7
418.2641	141.1
418.3266	9.8
419.31268	73.0
419.39182	194.3
420.31927	255.5
420.35266	192.1
420.38287	247.8
421.35843	28.1
423.37726	90.1
425.00723	174.0
425.09903	5.2
427.77161	32.1
428.86047	59.1
431.35165	81.1
431.37766	97.5
433.32364	63.6
433.36359	63.0
434.27206	15.4
437.23837	23.2
437.3511	53.3
437.49023	26.2
438.37555	155.0
439.37881	14.3
439.64862	15.5
440.36359	30.1
442.28485	20.6
442.37939	152.5
443.38611	117.0
444.32758	10.1
444.36557	125.4
444.42291	10.0
444.95395	21.9
445.28842	10.0
445.35486	17.8
445.40378	38.8
447.35626	161.8
447.71432	123.6
448.36084	122.1
449.37744	64.1
449.57721	80.3
451.34869	110.0
453.24353	82.5
455.3501	95.0
455.38742	471.4
455.47281	8.0
456.38864	147.4
457.267	149.3
457.39398	225.2
457.97736	30.0
458.42325	12.5
459.20761	62.8
460.27338	77.2
461.64246	20.6
463.31079	41.0
464.3175	34.2
464.40002	10.1
465.26297	27.4
465.37073	874.9
465.44971	14.0
466.37695	469.6
466.46255	9.0
467.38678	679.4
467.47202	7.3
467.64261	48.3
469.3718	230.3
469.47983	5.0
469.81512	51.4
471.41953	65.1
472.86139	60.0
473.15897	124.5
473.31778	75.1
473.41806	94.8
473.95016	77.3
474.27618	180.2
474.38992	109.1
475.33701	18.0
477.41843	70.3
478.28497	47.6
482.22092	52.9
482.49728	24.2
483.3829	806.7
483.41394	631.9
483.97421	10.0
484.39273	188.5
484.60941	95.1
484.77783	17.2
485.39246	207.1
486.01144	50.1
487.2796	86.1
488.14499	17.0
488.27829	56.6
491.29773	68.7
491.40735	260.3
492.1413	47.5
492.38162	50.8
492.41794	25.1
494.12595	9.1
494.22592	42.3
496.20996	38.4
496.30121	79.2
496.36975	22.3
501.3407	21.5
501.39432	2946.9
501.54883	35.4
501.65924	8.4
501.7265	10.4
501.97968	31.7
502.09656	29.0
502.14944	47.3
502.20212	21.3
502.39551	1322.3
502.51715	18.0
502.5639	23.1
502.61847	22.5
503.00934	46.7
503.3132	88.7
503.41098	1421.4
504.03061	28.2
504.08524	125.1
504.45319	59.0
505.28748	332.9
505.41675	182.5
505.44901	202.4
505.59061	96.2
510.27292	63.1
511.34903	13.3
519.35107	196.3
519.40985	1142.1
519.89319	42.4
520.13147	6.0
520.3349	68.2
520.40826	226.8
520.51288	37.7
520.59106	7.9
521.33783	72.2
521.41486	568.0
521.50403	8.3
537.1532	11.0
537.27301	75.9
537.29846	54.0
537.41168	1633.0
537.73364	37.1
538.06073	33.1
538.34668	46.4
538.41559	496.3
538.48413	53.0
538.55646	9.0
539.10931	41.2
549.84076	11.1
554.35583	26.7
578.8017	14.3
589.02734	132.8
649.97266	24.7
700.32855	22.2
704.51752	5.4
705.88892	27.0
715.51202	36.8
728.41583	29.2
733.87341	46.6
750.58429	61.9
766.39545	52.7
776.10986	49.3
789.0578	11.0
853.20062	29.0
953.70477	61.2
965.93402	38.6
1035.16895	27.1
1093.31787	12.3
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009J1J
PEPMASS=537.41613
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 102.1056; sirius atomic difference: 6C, 14H, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009J1J
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009J1J
SCANS=3426
ADDUCT=[M+H]+
EXACTMASS=536.408830065918
FORMULA=N/A
SPLASH=splash10-0f79-4958360000-be9f507cdbb2079ca0e1
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
37.35233	24.1
38.96265	332.7
39.4695	17.4
40.96183	89.0
41.03825	137.8
41.05682	7.2
42.90579	197.1
43.01872	200.8
43.05447	1107.9
43.08039	20.5
43.19945	15.0
45.03337	61.5
46.06488	702.8
46.09713	9.0
46.36387	35.6
48.18091	89.3
55.01747	225.1
55.05417	1225.8
55.20778	45.8
55.59355	23.1
57.03389	681.5
57.06947	1420.6
57.24133	45.5
58.04264	38.7
60.08121	382.5
60.11839	37.0
60.83253	41.9
62.99288	42.3
64.74479	15.1
67.05389	966.7
68.0572	53.0
69.06956	1519.0
69.09969	15.1
69.26726	17.1
69.42961	37.3
70.07306	155.7
71.04858	499.9
71.08535	1608.5
71.11749	27.3
71.32193	12.0
74.09675	324.8
74.13724	14.4
79.05415	565.2
79.0797	30.3
79.23752	60.0
80.05996	22.7
81.0703	2785.4
81.10515	38.3
81.23155	5.3
81.95667	15.0
83.04816	392.4
83.0851	1553.5
83.12745	26.7
85.02743	659.3
85.06419	216.4
85.10146	985.3
85.14062	18.0
85.16081	29.8
85.20664	34.1
85.35989	5.0
86.0307	296.6
86.06496	12.1
86.09695	270.4
86.26672	14.0
87.04353	647.5
87.07934	10.5
87.09827	136.4
91.05227	299.0
91.0898	8.6
91.21268	51.2
93.06926	955.4
93.49728	27.4
95.0855	7713.3
95.18532	48.3
95.47113	20.0
95.5561	13.1
96.08762	37.1
97.06408	576.6
97.10032	938.9
98.09062	81.2
99.04456	47.2
99.08057	974.6
100.10976	117.2
101.05962	1035.9
101.17435	82.4
101.58401	24.2
101.6292	12.0
102.55733	41.3
104.10655	4765.6
104.22141	26.9
105.0692	141.0
105.10861	105.8
105.33392	8.2
106.07227	159.3
107.08743	366.2
107.18591	9.0
109.05926	23.1
109.10055	2211.4
110.10651	40.2
111.04321	2557.8
111.08175	214.4
111.11451	429.5
111.27481	34.7
113.05828	129.0
113.09579	5363.0
113.13573	74.3
113.15354	20.0
113.41264	33.0
115.03765	404.7
115.28311	24.0
117.06525	116.8
119.08487	492.6
119.12708	10.5
120.04476	189.7
121.06445	242.8
121.10039	2610.4
121.1431	45.5
121.69523	23.2
121.86418	20.0
123.08253	42.3
123.11595	1403.2
123.52022	25.3
124.99715	38.1
125.05934	344.2
125.09467	246.0
125.13016	102.0
125.16822	5.2
125.24221	24.1
125.38657	36.4
127.07587	82.8
127.11104	206.6
127.14469	6.0
127.56812	12.1
127.76894	15.1
128.00096	7.0
129.05339	874.1
129.08876	49.9
129.19748	21.0
129.60732	45.5
130.05925	94.2
131.06033	131.1
131.08533	779.0
131.13165	15.1
133.0638	264.7
133.09927	926.1
133.19179	20.5
133.33742	7.5
134.09961	42.2
135.08061	149.4
135.11667	950.1
135.16461	9.1
135.31262	24.5
136.07272	159.9
137.09363	344.0
137.13272	568.9
137.38057	54.1
138.13937	109.8
139.07484	125.2
139.11214	2681.2
139.15897	24.7
139.1767	20.5
139.19827	10.9
139.23427	42.4
140.01874	24.2
140.07214	14.2
141.09045	179.5
141.12755	599.7
141.1861	6.1
141.38487	53.1
142.15944	72.7
142.77321	13.8
143.07208	111.0
143.10173	183.2
144.08881	34.4
144.1015	57.6
145.10098	583.4
146.98146	101.9
147.08005	117.4
147.11612	754.4
148.12003	180.2
149.09509	246.0
149.13142	374.8
149.25056	5.2
150.05179	23.1
150.1375	74.8
150.98514	168.0
151.07317	47.0
151.11186	354.8
151.14766	983.8
151.19562	25.3
153.0531	72.8
153.08746	135.0
153.12524	45.0
155.10658	60.8
157.08621	139.0
157.12215	5114.4
157.3432	13.2
157.38786	20.2
157.43329	24.2
157.46846	41.9
157.7476	17.0
157.84813	67.1
158.10684	175.7
158.12375	62.0
158.22757	27.4
159.11743	346.2
160.0358	28.0
161.0945	222.0
161.13098	680.2
161.48172	14.1
163.07239	38.3
163.11263	36.7
163.14813	1082.7
165.08832	100.6
165.12654	263.2
165.161	117.5
166.06192	293.8
167.06416	125.5
167.10326	70.7
167.14284	253.2
167.55696	15.0
169.10075	223.0
169.12073	189.6
169.40323	23.2
171.00523	113.3
171.1031	861.8
171.16765	5.2
171.79294	55.7
173.09436	80.3
173.13373	360.3
173.55231	21.3
174.13318	15.9
175.14809	1220.9
177.12758	286.6
177.16316	346.3
178.16917	160.3
178.19562	21.0
178.29312	26.2
179.10536	143.1
179.14293	170.1
179.17633	309.1
180.14926	84.9
181.02002	43.7
181.09955	53.0
181.12025	56.3
181.15877	129.9
182.11995	90.6
183.11496	258.6
183.16351	12.1
184.04152	121.6
184.07257	4874.1
184.12247	65.7
184.32405	12.0
184.34766	11.0
184.49881	51.3
184.51543	53.8
185.13446	403.6
185.73843	37.1
187.11258	80.1
187.14781	533.1
187.19865	17.2
188.11086	58.0
189.16353	309.4
189.20474	15.0
189.74149	9.6
189.92311	77.2
191.1377	194.0
191.17654	460.8
191.21944	39.5
191.4556	21.1
191.68657	50.8
193.1243	267.0
193.15707	111.0
193.1962	117.0
195.10085	90.0
195.13168	132.3
195.76256	54.7
197.13419	275.0
199.11043	87.7
199.14644	144.3
200.11078	56.5
201.08623	71.2
201.16571	252.0
202.16641	214.1
203.03372	112.1
203.14294	416.1
203.17926	259.8
204.06554	25.2
205.16003	155.0
205.19144	272.5
205.24957	11.0
205.29193	6.8
205.38414	20.3
206.12349	129.5
207.02278	75.2
207.1321	33.0
207.17458	542.7
207.2146	219.2
208.03056	174.3
208.07228	69.2
209.15273	751.4
209.18219	161.6
210.15263	135.6
211.04686	77.8
211.14899	222.0
211.20171	50.6
211.21623	12.0
212.9715	14.3
213.16075	251.4
213.68437	47.4
215.17793	397.3
215.55782	17.5
217.15794	399.2
217.19376	256.6
217.23729	24.1
219.14078	155.3
219.17342	365.0
219.80103	73.6
220.12749	40.4
221.10028	66.5
221.13361	223.2
221.15302	1395.2
221.18639	233.3
221.22878	61.4
221.36743	12.2
221.85591	62.2
222.07278	42.9
222.15442	133.1
223.07848	64.1
223.10991	80.3
223.16951	831.6
224.06032	17.9
224.17336	96.8
224.79649	18.2
225.03465	18.3
225.16672	159.1
225.21719	124.1
225.25455	10.1
226.0795	164.2
226.13368	23.1
226.86494	18.0
227.14113	51.9
227.17722	192.9
229.1595	140.3
229.19315	312.2
230.15765	52.7
230.19817	46.7
231.17455	836.3
231.20801	203.0
232.21257	43.0
233.15282	302.4
233.18723	123.3
233.22395	225.0
233.2798	10.6
234.15221	185.5
234.22076	20.2
235.17099	341.6
235.20078	113.7
235.25902	5.0
236.24329	106.1
237.17024	674.1
238.22206	102.6
238.95952	70.0
239.16605	462.4
239.80388	14.0
240.01469	59.6
240.03012	26.0
240.16908	91.2
241.08884	84.8
241.16309	354.0
241.26819	29.1
241.79321	12.8
242.15761	37.8
242.19884	113.2
243.13037	161.1
243.17143	67.1
243.21098	387.2
243.2569	15.2
243.76221	6.2
243.96864	49.7
244.17441	107.5
245.15665	176.7
245.19072	595.8
245.22441	351.8
246.14987	65.2
246.22595	86.1
247.06685	61.2
247.16766	105.0
247.20493	84.3
247.22612	55.6
247.85234	46.0
249.04611	39.3
249.18475	280.2
249.21672	37.0
249.55128	5.2
250.19991	36.0
251.13675	87.2
251.19907	424.9
251.25165	7.1
251.3156	18.2
251.8307	26.1
252.14062	106.4
252.17941	58.0
252.20279	156.5
253.07425	26.1
253.15846	178.4
253.19043	248.5
253.73492	37.6
255.15437	208.0
255.17274	290.9
255.20587	243.5
255.37505	12.2
255.60349	37.7
256.15912	301.4
256.20932	9.0
257.12341	112.0
257.14108	113.0
257.16324	125.5
257.18768	138.5
257.22336	248.9
257.32379	14.0
258.10251	79.9
259.17078	761.3
259.20227	411.6
259.24121	45.0
260.16965	81.2
261.13763	37.3
261.18338	747.6
261.22009	114.1
262.09296	38.8
262.25775	85.4
263.15891	83.2
263.19995	371.9
263.26895	187.1
263.77405	23.3
265.14325	40.4
265.19415	162.1
265.21811	243.5
265.25525	111.4
267.05917	43.1
267.16904	111.0
267.19638	185.3
269.18069	86.9
269.22882	442.9
269.28174	8.5
270.03561	25.1
271.13782	48.0
271.16867	229.3
271.20181	85.1
271.2431	296.3
273.18912	333.1
273.22009	167.2
273.25565	377.8
274.21667	30.7
275.10898	118.0
275.16183	71.9
275.19766	215.7
275.23724	74.5
275.2681	268.8
276.17404	19.9
277.17786	99.1
277.21561	1157.0
277.655	45.6
277.71689	14.2
278.21887	291.4
279.23221	2643.3
279.41626	6.2
280.04568	12.4
280.23499	110.4
280.26718	15.0
280.66888	28.1
281.1832	153.3
281.2186	41.2
281.24579	21.1
283.04913	91.8
283.11072	131.2
283.194	493.3
283.23849	180.3
283.28485	12.1
284.10687	48.0
284.19064	240.0
284.25745	12.5
285.18161	144.3
285.2182	457.0
287.00671	26.3
287.20038	87.1
287.25812	199.5
287.32608	16.1
288.2818	36.0
289.17456	24.2
289.21017	703.2
289.28033	51.6
289.32684	5.1
291.18304	9.4
291.23135	618.2
291.30682	5.0
291.7641	39.1
292.15097	52.0
292.22299	34.5
293.1185	34.5
293.16785	56.3
293.20792	185.9
293.24744	1406.4
293.3187	7.1
293.49521	45.1
293.60318	32.9
293.72501	53.4
293.78717	55.0
294.25015	261.3
294.31198	10.3
294.63635	27.4
295.19202	56.0
295.22137	135.9
297.08856	193.0
297.18286	158.2
297.20798	56.6
297.25644	244.6
298.25662	35.2
298.61407	23.2
299.20242	55.6
299.27847	37.1
301.2146	48.7
301.25394	184.1
303.12903	8.2
303.18896	69.2
303.22778	116.9
303.26028	153.9
304.56787	20.0
305.19846	18.2
305.24545	209.3
305.56177	50.1
306.21094	72.0
306.24472	200.7
307.18121	58.6
307.23987	422.0
307.41257	8.0
307.55551	34.2
307.85785	43.9
308.24243	63.0
309.20163	136.6
309.25821	247.8
311.19931	200.7
311.26624	50.5
312.20145	153.1
312.45728	23.7
313.28149	17.1
314.18369	77.7
314.26175	150.5
315.19116	164.9
315.26309	161.2
317.20221	7.0
317.25116	338.1
317.61731	29.2
319.18887	159.9
319.26279	4098.5
319.46689	10.0
319.59808	34.9
320.00168	25.1
320.2637	241.0
320.37592	20.2
321.04208	45.5
321.24762	111.1
321.27435	241.5
323.23029	55.4
324.84348	151.9
325.21747	64.1
325.25275	1119.9
325.3269	10.0
325.53729	91.0
325.89166	30.4
326.25607	188.6
326.6109	29.6
327.21893	35.9
327.2674	532.0
328.23013	42.6
329.20422	73.5
329.23938	281.3
329.28156	417.7
330.21881	14.2
331.26273	210.1
331.29758	79.0
331.51874	12.1
332.18362	25.3
332.26965	138.6
333.19901	94.2
333.27713	819.6
334.17325	95.3
334.28342	93.8
334.33017	95.2
335.28903	392.3
337.19077	45.4
337.25064	316.1
338.28616	134.8
338.32764	21.9
339.26758	436.4
340.25482	116.9
340.31509	5.2
341.24503	105.2
341.27966	99.7
342.42807	17.0
342.92401	16.7
343.18246	80.0
343.26096	4693.6
343.41998	34.4
343.61899	12.5
343.67975	20.5
343.97476	9.4
344.21924	29.0
344.26596	452.2
344.65826	58.0
345.19943	17.3
345.23236	93.4
345.27795	1917.7
345.50671	12.0
345.56271	33.4
345.58875	66.0
345.63382	33.2
345.76312	19.0
345.94662	15.4
346.28726	113.4
346.49423	9.6
347.24841	61.1
347.29565	861.1
347.6846	16.1
348.26251	68.9
348.30194	313.0
348.37396	15.1
349.28452	302.2
350.04468	14.7
350.15561	63.3
351.15591	330.1
351.21457	13.1
353.24905	365.4
353.28009	271.1
354.16818	28.1
354.24738	124.0
354.28647	65.1
355.26288	1845.6
355.31195	127.1
355.61615	95.0
356.26273	196.2
356.33774	7.1
357.27875	825.5
357.4809	39.1
358.06198	25.2
358.23813	89.0
358.28442	130.6
358.98898	28.7
359.25296	124.0
359.29407	407.1
360.2966	52.4
361.27222	3548.2
361.39075	102.0
361.45663	19.1
361.62259	8.0
361.90674	25.1
361.99237	21.2
362.27631	389.5
362.30923	161.1
362.45566	28.0
362.69406	16.0
363.146	116.2
363.28571	454.0
364.22003	22.4
364.28598	75.3
365.28165	118.0
366.29916	35.4
367.16556	45.0
367.26089	194.0
367.29175	221.1
368.30161	86.5
368.33932	87.6
368.40546	21.1
368.71246	29.0
368.85941	21.0
369.17456	16.9
369.27747	611.3
369.30945	382.4
369.35214	109.0
370.28375	28.2
371.22687	12.6
371.24765	32.0
371.29343	655.8
371.40845	24.4
371.61679	62.9
372.07953	21.0
372.26047	54.4
372.29285	310.6
373.2731	3497.0
373.34399	430.1
373.5578	22.7
373.63681	39.1
373.69058	24.3
373.82504	17.0
373.87857	26.8
374.20071	44.8
374.27551	555.9
374.33597	129.4
374.49435	21.8
374.67908	21.3
375.24545	109.6
375.29013	322.1
375.37311	38.0
375.44556	57.0
376.23215	89.8
376.28558	66.1
377.17166	28.2
377.27313	608.9
377.61319	11.2
377.6944	6.0
377.9985	16.1
378.26379	8.1
378.31012	78.5
378.83066	11.1
379.14084	22.2
379.28278	3437.9
379.36703	19.9
379.51459	19.0
379.78564	9.0
379.88055	37.8
380.28571	305.5
380.70117	8.3
381.27917	731.2
381.31491	332.9
382.27454	110.9
382.31812	29.2
383.29254	198.1
383.32956	140.5
385.26865	150.0
385.31122	658.0
386.17603	23.8
386.31335	51.3
387.29028	642.1
387.33185	156.5
388.29071	8.2
388.31906	15.7
388.57153	14.0
389.26315	424.9
389.30267	367.6
389.34021	1485.5
389.43567	8.2
389.86008	13.7
390.29498	169.4
390.34152	375.2
390.45248	106.1
390.85129	56.8
391.12711	26.4
391.16577	120.3
391.28363	4730.8
391.35349	680.0
391.42841	10.2
391.46286	24.5
391.69873	34.7
391.95346	65.2
392.2825	272.5
392.35916	248.2
392.43015	13.1
392.84039	23.0
393.29688	720.0
393.72354	38.0
393.93683	23.5
394.29547	76.1
394.73151	55.8
395.29193	258.0
395.36093	9.2
396.32861	35.5
397.31241	19.7
399.01285	76.7
399.29184	50.0
399.32684	69.8
401.30151	104.0
401.34216	116.0
402.31183	15.0
403.1842	48.5
403.28314	189.1
403.31097	211.7
403.35559	1653.4
404.16269	51.7
404.22214	7.0
404.32019	67.0
404.36026	171.8
405.29938	1812.0
405.36896	143.0
405.5058	37.1
405.70889	19.2
406.00314	27.5
406.08777	45.4
406.19403	19.8
406.23688	62.4
406.30048	657.9
406.37051	143.3
407.27606	341.7
407.31277	561.6
407.39648	9.8
407.85519	13.1
407.95346	39.0
408.38904	8.0
409.07166	89.4
409.19955	106.1
409.2467	21.0
409.29239	719.6
409.38016	20.5
409.9014	23.0
410.31223	52.2
412.14948	18.6
413.29495	30.0
415.31705	295.0
415.39526	8.2
415.86496	50.0
416.28375	30.3
416.32635	37.1
416.39261	5.2
416.70117	16.6
417.30011	274.8
417.33127	133.2
417.37994	17.2
417.55478	7.2
417.69525	19.6
418.35104	30.0
419.31384	396.7
419.76074	69.3
420.31009	92.6
420.35144	144.8
421.28714	89.1
421.33078	191.1
422.38162	64.2
422.52341	154.0
427.32065	26.6
428.35309	59.4
429.30627	80.3
429.35529	74.0
431.31122	54.0
431.38141	124.1
432.11615	21.7
432.34686	73.2
434.07318	15.3
435.30237	165.7
437.25919	74.4
437.32074	148.5
437.37589	213.3
438.20438	29.7
438.38229	26.0
439.3638	31.0
441.36911	160.9
442.1748	14.0
442.37939	33.0
442.93304	10.4
444.21725	43.1
444.46857	18.5
446.11551	44.1
446.29761	88.7
447.30249	8.1
447.36261	481.0
448.36679	252.7
448.43744	13.0
451.34961	164.2
454.36716	26.0
455.10532	93.2
455.3847	532.4
455.78421	14.5
456.13309	13.0
456.3931	16.0
457.36682	59.2
459.38498	117.0
460.18115	43.3
460.34659	68.0
463.35126	84.1
464.75681	10.0
465.26169	23.0
465.37082	2603.7
466.23746	23.9
466.37305	235.1
467.37729	169.3
469.37012	68.2
473.2569	169.9
473.30722	113.1
473.39276	259.1
474.28372	37.1
474.35947	24.0
474.4635	77.6
475.3735	81.7
477.26459	81.1
477.38895	336.6
479.3349	106.3
481.37436	36.5
481.8855	28.1
483.28241	17.3
483.31601	32.7
483.3833	2826.9
483.47629	6.1
483.56833	6.1
483.66254	39.5
483.75186	14.0
484.20493	51.4
484.38376	389.1
485.35577	76.8
485.39923	41.2
485.73495	49.2
487.37607	199.5
491.40802	216.1
492.21973	19.6
492.38156	243.9
492.81635	51.4
492.89816	12.9
493.3215	53.2
493.3782	335.6
495.2634	18.1
496.18329	17.4
496.27017	103.5
497.25772	72.3
498.23816	38.1
501.39139	8147.5
501.55078	83.3
501.64389	22.2
501.70471	39.5
501.77692	20.0
501.80746	20.0
501.86676	9.2
501.91547	19.2
502.04901	32.8
502.14108	16.9
502.25146	30.1
502.28311	14.1
502.33691	23.2
502.39563	1637.2
502.50595	63.0
502.77402	25.9
502.92181	24.0
503.40628	63.3
504.20969	18.0
505.10895	112.2
505.15506	18.1
505.31488	109.0
505.36014	125.7
506.10522	15.6
506.2421	29.1
506.32071	55.6
506.94641	13.1
508.55475	15.1
511.38828	36.7
517.3266	28.1
519.15466	61.1
519.32025	54.0
519.40222	4980.4
519.599	11.1
519.70355	32.7
519.97058	19.7
520.08282	10.1
520.14001	31.6
520.37518	736.0
520.40808	1077.6
520.47729	41.6
520.99585	18.9
521.13177	46.9
521.22675	16.0
521.51038	62.3
536.87164	18.6
537.1687	21.3
537.25366	95.9
537.41071	15267.7
537.46545	4526.0
537.5639	66.1
537.65955	33.0
537.72559	46.1
537.75006	96.6
537.87097	73.5
537.92371	87.0
537.96625	56.0
537.99939	35.0
538.02197	26.6
538.07184	17.0
538.11212	20.0
538.16125	34.3
538.20172	24.7
538.26099	123.9
538.38782	5371.7
538.55566	6.0
538.62549	28.7
538.68512	25.6
538.73816	63.8
538.80658	62.2
538.8465	36.6
538.88721	51.5
538.95691	19.9
539.01837	9.3
539.16943	20.2
539.23407	30.0
539.56458	85.2
539.62988	21.1
539.81671	65.2
539.93134	10.9
539.97119	53.0
540.01776	34.0
540.70709	27.2
542.68774	24.4
546.3963	10.0
546.43945	9.6
560.40015	49.2
561.39319	67.8
564.30304	84.3
564.35223	140.1
564.39294	46.0
565.3205	181.2
565.59979	25.2
566.3075	136.2
595.71289	21.0
597.30255	30.3
686.2818	28.8
687.30249	37.3
702.31787	55.2
704.4845	30.2
796.76373	11.4
810.38416	60.5
834.4184	22.0
846.44812	28.0
882.76703	25.5
889.48578	52.9
890.50336	70.0
890.60663	6.0
891.46661	48.2
891.54016	9.0
892.01654	56.2
905.47699	26.8
944.61511	147.0
970.56921	26.0
989.37585	22.3
999.74109	28.7
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009J1K
PEPMASS=537.41613
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 102.1056; sirius atomic difference: 6C, 14H, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009J1K
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009J1K
SCANS=3427
ADDUCT=[M+H]+
EXACTMASS=536.408830065918
FORMULA=N/A
SPLASH=splash10-0uy0-3976540000-2283fc8a126639d0e420
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
46.06594	603.1
55.05487	616.2
55.08199	13.3
57.06883	226.6
60.07982	150.5
67.05346	829.7
69.06985	337.7
69.31391	14.0
70.06407	258.5
70.092	13.0
71.04876	296.0
71.08614	449.1
74.06774	58.2
74.09586	131.2
74.11372	14.0
79.05442	140.3
80.20695	66.7
81.03301	115.1
81.07017	1532.3
81.10471	33.7
83.0852	741.8
85.02856	125.3
85.06343	154.6
85.10218	466.9
85.13863	13.0
86.06752	36.7
86.09567	66.8
87.04337	394.7
88.10635	34.6
89.05953	127.1
91.05267	157.6
91.07264	13.1
93.06924	778.7
93.10222	19.8
94.07129	52.2
95.047	53.2
95.0854	1309.5
95.11837	31.1
95.15902	51.2
95.31506	15.1
96.51046	18.1
96.61317	32.5
97.06567	490.8
97.1013	922.9
97.1391	24.0
99.04127	42.0
99.07954	453.4
99.11915	15.3
99.4536	20.8
100.10799	48.5
101.06001	565.4
104.10667	731.4
104.34673	32.1
105.07187	322.2
105.11042	96.5
107.08315	207.7
109.10046	894.2
109.82446	64.1
111.0424	432.0
111.08119	74.5
111.11492	372.1
111.21734	72.2
112.12151	93.5
113.05977	1222.3
113.09595	403.0
115.03902	549.1
115.07684	34.6
118.08559	137.3
119.08408	212.1
121.04858	237.1
121.10033	950.0
121.15105	16.1
122.75786	136.5
123.08173	404.7
123.11612	707.8
125.06166	146.1
125.0945	462.7
125.13594	139.4
127.07037	28.1
127.11131	223.8
129.05296	377.5
129.23824	55.5
131.08539	287.9
132.08311	38.4
133.09877	29.5
133.39192	9.4
135.07988	138.1
135.11658	545.2
135.31453	29.0
135.45522	26.0
135.77309	7.1
136.07732	59.6
136.11732	114.4
137.09538	309.5
137.13145	560.2
137.18175	8.3
139.07547	548.6
139.1098	482.4
139.13893	44.0
141.05386	71.7
141.06607	40.1
141.08922	65.9
141.12476	364.0
143.06789	304.2
143.0817	198.1
143.13951	155.5
145.0984	313.1
146.10106	106.2
147.1165	692.9
148.36122	29.2
149.09657	237.5
149.13261	567.1
149.17137	28.0
149.32025	20.8
149.35358	18.5
149.50043	48.9
149.571	31.4
149.88162	27.1
150.05702	95.9
151.10953	136.0
151.14769	476.7
152.14867	162.1
153.05325	163.0
153.09068	424.9
153.12497	138.3
155.10629	594.7
155.13913	102.4
157.08458	20.0
157.14561	19.0
159.11604	282.2
159.13176	217.4
161.09439	219.0
161.13411	369.1
161.33199	34.0
162.13316	139.1
162.42572	7.0
163.07335	266.0
163.10886	198.6
163.14906	424.6
164.41772	8.4
165.05072	26.5
165.08633	68.6
165.12628	290.2
165.16571	245.5
167.06796	159.8
167.10558	499.6
168.58052	29.0
170.9976	133.7
171.03242	6.0
171.10146	618.8
171.15288	7.2
171.21407	32.0
172.11623	51.0
173.13133	536.1
174.47382	9.0
175.10831	11.0
175.1487	164.4
177.12691	101.7
177.16144	351.3
177.37508	20.1
178.38812	23.3
179.14145	333.4
179.17525	350.2
179.22433	12.4
179.56787	11.1
181.08501	156.7
181.11877	55.6
181.15895	388.2
181.2213	7.1
182.15646	29.6
183.11334	128.9
184.07256	872.0
184.13411	8.7
185.00888	167.2
185.13223	182.8
185.4212	12.2
186.10555	16.4
187.1125	199.4
187.1472	880.6
187.20627	17.2
187.35081	8.8
187.46449	20.7
187.95851	21.0
188.15155	82.3
189.12729	149.4
189.15858	394.9
189.21928	5.0
190.16827	231.6
190.2504	7.2
191.1076	57.8
191.13611	99.2
191.1779	55.7
192.18314	93.7
193.11859	180.1
193.15942	71.4
194.15443	19.8
195.13849	103.4
195.17229	95.0
196.17609	98.0
197.09674	86.0
197.13002	288.2
197.14693	257.5
199.15166	103.2
200.17041	29.1
201.16211	282.3
203.14272	91.0
203.18111	296.1
205.12025	71.0
205.15675	422.6
205.19496	46.1
206.15421	109.6
206.19745	43.0
207.17432	178.0
207.21402	19.5
207.62395	27.6
207.83957	43.8
208.05875	67.2
208.09015	5.3
209.12617	269.8
209.15038	321.2
209.36549	13.2
209.52974	26.5
210.15225	64.7
211.1478	186.9
211.16663	298.6
212.15009	216.8
213.12112	44.8
213.18176	14.1
215.14114	63.4
215.17905	355.9
216.25703	13.1
216.48979	6.0
217.18312	99.8
218.20215	30.5
219.12997	19.9
219.17073	102.9
219.20555	94.6
220.9693	72.1
221.15396	850.3
221.2299	31.4
221.54903	25.2
221.61607	20.5
222.15477	51.0
222.88396	105.5
223.06857	54.5
223.14264	121.7
223.16745	1380.1
223.23973	55.4
224.17053	397.0
225.08549	34.0
225.1082	130.7
225.14963	169.1
227.17691	151.3
229.15756	67.4
230.16689	55.9
231.14471	71.8
231.17281	80.5
231.20302	22.3
233.14793	337.0
233.19	79.3
233.22214	65.2
234.15828	222.7
235.15826	102.1
235.23712	232.3
235.27519	46.0
235.60066	14.4
237.10341	42.1
237.14845	236.4
237.18483	31.3
237.22078	27.2
239.00256	111.0
239.16292	1254.6
239.23808	17.1
239.50484	21.8
239.64903	19.3
241.18111	768.1
241.28728	9.0
241.37372	11.0
241.54239	31.2
241.698	26.6
242.07591	66.3
242.18214	294.2
243.08362	50.9
243.17606	184.3
243.20827	77.0
244.13692	86.0
245.18541	126.9
245.2226	459.2
245.81889	28.3
246.22467	61.9
247.20358	170.6
247.24483	122.0
248.16898	39.0
249.04459	35.8
249.14507	32.2
249.18222	161.7
249.21776	100.8
251.15848	72.4
251.17973	160.6
251.20424	97.0
251.23924	27.7
251.70966	62.3
252.20911	8.9
253.19353	117.7
253.53908	16.1
255.16971	24.9
255.20912	35.3
256.15518	261.6
257.1452	23.1
257.21967	135.9
257.30762	37.7
258.22913	107.4
259.14313	103.9
259.16315	135.2
261.09644	70.7
261.14362	226.2
261.18271	282.5
261.22031	576.3
261.25534	193.1
262.22263	46.7
262.24515	21.0
262.50711	61.9
263.19916	286.3
263.23297	369.0
263.27814	96.0
263.89215	8.0
264.19745	72.0
265.17108	27.4
265.21503	51.3
265.24405	8.0
265.81662	25.3
266.21439	80.2
267.20248	63.8
267.23483	31.0
268.19467	80.3
268.22635	8.2
269.18826	59.3
269.22968	65.0
270.22839	18.2
271.20306	210.1
271.237	116.1
273.07346	120.3
273.18152	110.0
273.25903	217.8
274.09982	24.8
274.19067	45.7
274.34772	20.1
275.19833	534.1
275.26498	99.2
276.01483	54.6
277.17853	85.0
277.21503	240.3
277.25455	15.2
278.21744	157.3
279.23126	2690.0
279.33344	42.1
279.4642	10.0
279.66248	39.0
280.0293	21.3
280.23453	296.4
281.20831	55.6
281.23764	199.4
282.0495	120.3
282.0997	6.2
282.22672	27.0
283.11429	20.4
283.23938	56.4
285.10941	100.7
285.17825	12.0
285.21982	40.0
285.26242	111.9
286.95236	52.8
287.20163	117.9
287.23282	67.4
289.21588	159.0
290.21207	60.5
291.22711	251.2
291.31299	43.5
291.88309	14.0
292.20993	28.4
293.24588	253.0
293.27753	102.3
293.43869	100.8
293.55499	38.3
294.03723	31.1
295.22235	242.9
295.79953	16.1
296.22702	39.0
297.24561	285.9
297.80234	47.4
299.19608	177.5
299.22595	85.6
299.27487	231.9
299.64575	21.5
301.24762	27.7
301.28854	289.0
301.3576	9.1
303.19006	100.0
303.22571	162.7
303.26465	14.3
304.23099	79.1
305.14807	61.5
305.1752	83.1
305.20828	54.8
305.24658	71.1
305.41928	53.6
306.2496	134.0
307.13129	76.6
307.24152	219.4
307.28046	23.2
309.09174	88.0
309.23828	177.5
311.19397	23.8
311.23172	78.7
313.25089	28.0
313.28781	26.3
313.99606	49.0
314.24707	181.3
315.23029	79.6
315.64969	19.0
316.23453	110.5
316.28641	5.0
318.2934	19.2
319.19199	49.2
319.2645	217.3
320.25748	53.4
321.20605	126.6
321.2746	128.2
323.23724	18.7
325.25562	36.5
326.25348	16.0
327.26285	281.8
327.31714	7.0
329.20572	94.0
329.25397	150.0
329.28979	246.2
329.36169	7.4
329.77362	28.1
331.73993	16.8
332.18433	49.4
332.30453	34.1
333.27011	131.0
333.80682	25.7
334.15936	89.4
334.22803	7.0
334.28113	234.7
335.29376	73.9
337.18732	158.7
337.27448	156.9
337.41559	92.1
338.04077	32.7
338.19055	28.8
339.22067	141.4
339.26855	68.4
339.30551	181.6
339.65558	57.2
340.23175	76.1
340.27005	67.2
340.30124	59.0
340.83856	30.8
341.19791	26.4
341.24753	107.9
341.28339	43.3
342.4025	16.2
343.22449	30.6
343.26129	444.8
343.3042	137.1
343.65848	40.0
344.26654	321.0
345.27145	132.0
345.31183	118.1
346.2377	43.7
346.28635	130.7
347.28952	579.4
347.35083	6.1
348.06503	14.3
348.17618	131.9
348.29153	115.7
348.91379	72.3
349.30136	219.7
349.94687	16.0
351.15549	227.0
351.2294	41.2
351.2674	113.0
353.06082	67.4
353.24182	181.2
353.28085	201.0
354.24078	26.3
354.31812	85.5
355.26093	1155.2
355.32364	101.4
356.2663	76.5
357.27252	244.7
357.61914	25.1
358.28329	120.2
358.83047	49.4
359.26511	39.0
359.29828	168.1
359.65958	37.6
360.26389	94.3
360.29391	55.0
361.27017	288.0
361.29871	151.1
363.28387	108.0
364.17764	78.0
365.2717	38.6
365.29559	74.6
367.26297	265.4
367.30026	243.1
368.25986	68.1
368.66922	17.2
369.27795	494.2
369.35043	118.0
370.24432	61.0
370.27872	116.6
370.31775	117.6
371.259	153.4
371.29178	734.0
372.3334	51.2
373.26987	250.2
373.30774	46.0
373.34491	37.8
373.85883	24.1
374.27396	26.3
375.29211	340.9
376.16196	31.4
376.26315	16.2
377.00607	57.6
377.26459	138.7
377.33609	121.4
377.71262	10.6
378.2706	93.8
379.32227	96.6
381.31934	110.0
381.37808	5.4
382.2937	37.9
383.28842	96.7
384.29395	200.7
384.33823	91.7
385.22174	83.9
385.26999	93.1
385.30508	248.4
385.33908	120.6
385.65686	31.2
386.18295	24.2
386.27823	122.4
386.31903	167.9
387.28369	138.1
387.33127	54.1
388.28644	159.3
388.32343	90.7
389.2262	99.1
389.26996	275.4
389.29779	336.5
389.34152	1063.2
390.27664	125.7
390.34369	1761.0
390.43304	23.7
390.60342	17.0
391.05716	33.0
391.08469	30.1
391.19559	32.7
391.27954	159.4
391.31256	46.2
391.35776	561.0
391.44421	9.0
391.7186	20.2
391.79333	15.0
392.28229	64.6
392.36108	60.3
393.15747	7.2
393.26251	403.8
393.30273	305.2
393.42947	64.1
393.81384	35.6
395.298	47.1
395.80688	39.0
396.147	21.7
396.30222	102.5
396.89713	23.0
399.30923	187.3
401.30704	440.0
401.34143	217.3
401.41772	15.8
402.31198	9.0
403.21964	28.2
403.27643	239.0
403.31412	108.9
403.3522	671.7
403.44272	12.0
404.27533	66.7
404.30017	129.5
404.36353	115.5
405.30313	344.3
405.3707	481.9
405.43784	22.6
405.60394	30.4
406.3082	414.5
406.37439	139.2
407.27393	230.6
407.31482	76.1
407.3479	183.4
409.28983	70.7
411.26312	51.9
414.08807	43.6
414.30713	179.6
414.90857	38.1
415.31836	35.0
415.35327	30.2
416.32922	145.2
417.29416	88.6
417.33517	194.6
417.44122	8.0
418.30142	37.0
419.31955	104.7
419.36673	178.4
419.39023	301.3
420.32376	21.1
420.35229	22.0
420.5448	29.2
421.32358	202.3
421.35181	215.2
421.42245	6.0
421.97046	79.9
423.29816	55.7
425.04758	9.1
426.2041	86.3
429.9101	19.0
430.35727	60.0
433.3389	40.2
435.2356	30.5
435.31348	83.0
435.37122	12.0
437.33255	8.0
437.36276	69.1
438.01642	21.4
439.34204	38.7
439.39581	29.8
441.06897	37.3
441.36606	180.4
442.36469	33.6
443.20825	182.7
443.27237	7.0
443.37982	55.2
444.3786	24.1
445.39899	72.6
446.50775	39.0
447.28693	94.8
447.35812	110.2
448.27359	18.0
448.36731	111.2
449.25388	110.8
449.3811	126.5
451.35779	247.4
451.41913	15.9
451.44351	7.2
451.68048	45.2
451.79874	35.2
453.31821	135.0
453.3681	70.4
455.38931	490.3
456.38824	139.0
457.00262	6.0
457.31491	10.1
457.4043	56.1
459.3826	425.2
459.75742	17.0
461.19998	90.9
464.08481	60.1
464.27969	18.0
465.17084	90.4
465.37064	662.4
466.33405	169.4
466.37607	535.6
466.96811	24.9
467.38861	1096.4
469.3692	360.8
469.69418	16.2
470.37125	111.0
470.42929	35.0
472.27463	81.9
472.30899	37.6
473.26901	145.1
473.29504	85.6
473.39069	169.0
473.67819	23.0
474.263	103.7
474.6918	24.1
475.92874	19.3
477.15173	26.5
477.38794	100.7
478.25305	25.2
479.189	33.1
479.22659	81.1
479.40045	95.2
482.20084	29.0
483.25546	18.9
483.38065	659.1
483.80994	23.4
484.3815	409.5
484.52481	6.0
485.32889	40.1
485.39966	1414.3
485.52811	10.2
485.69672	19.4
485.99564	30.7
486.32205	8.4
486.71667	22.4
487.30533	117.4
487.37662	81.0
487.87576	43.3
488.38919	143.8
489.27515	60.6
491.21512	35.1
491.40781	221.3
492.40274	65.8
492.72687	40.5
497.02197	25.8
497.32697	48.1
501.22858	8.7
501.32474	19.1
501.39273	3472.9
501.77643	24.5
501.87933	6.4
502.01794	16.0
502.11923	39.2
502.23062	67.5
502.39468	2101.1
502.68216	72.7
503.24332	22.4
503.40637	1177.2
503.93115	20.7
504.5925	10.1
504.82733	14.7
505.09262	66.4
505.22293	48.9
505.30301	213.6
505.35086	49.0
506.34384	32.0
506.45291	52.7
507.10452	110.4
510.05179	60.1
514.57001	43.9
519.30518	233.7
519.40186	3089.4
520.40564	666.0
521.0752	33.5
521.27588	46.3
521.30206	13.8
536.78003	20.6
537.17352	75.7
537.29541	57.3
537.41162	3056.3
537.65253	15.1
537.8703	28.4
538.12036	51.0
538.31769	145.1
538.41504	501.7
538.85638	101.2
538.90314	22.0
548.21906	25.6
578.37463	51.0
596.42004	37.1
646.93878	51.8
714.25604	36.0
717.04694	69.0
739.46075	30.0
744.37268	25.0
759.99243	7.2
783.22632	25.2
836.12042	105.0
845.51489	73.0
949.68982	56.0
960.04095	13.1
976.34668	36.2
1084.35352	34.0
1111.24365	17.1
1193.3551	88.1
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009J1L
PEPMASS=537.416219
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 102.1057) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009J1L
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009J1L
SCANS=3428
ADDUCT=[M+H]+
EXACTMASS=536.408919075521
FORMULA=N/A
SPLASH=splash10-0uei-2945340000-42dc7c960b6073ab26bd
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
43.0176	76.2
43.0538	218.6
43.0698	7.2
46.06544	257.9
46.0946	9.1
55.05346	366.9
57.07046	211.0
60.08012	85.7
67.05392	808.4
69.06938	518.2
69.30546	37.3
71.048	120.0
71.08533	390.3
71.411	17.4
73.04686	169.4
73.07527	7.1
78.73746	107.6
79.05421	261.4
80.05752	64.0
81.03133	70.3
81.06976	1151.9
81.30615	17.5
83.04939	242.9
83.08437	12.0
84.08982	45.1
85.02763	265.2
85.06493	357.9
86.09727	106.1
87.04278	38.9
89.43307	8.0
91.05252	101.5
93.06971	156.9
95.04948	219.3
95.08472	1363.4
95.12119	42.5
95.24358	24.9
95.5595	59.2
95.68185	17.0
96.08737	64.2
97.06496	255.0
97.10073	462.8
98.19494	33.8
99.07874	196.0
100.08401	129.4
101.05897	102.3
102.06375	103.6
104.1067	5493.6
104.1796	23.4
104.3541	50.5
104.42419	98.6
104.59175	14.4
105.06995	188.2
107.08543	173.0
109.06448	192.7
109.10153	435.5
111.04457	718.1
111.08086	154.1
111.16831	20.0
111.58309	14.3
113.0584	131.1
113.09573	2557.6
113.18494	16.8
115.07464	129.0
117.0527	124.3
117.95975	105.5
119.08611	365.6
121.10083	1169.5
121.35145	16.5
123.07993	30.6
123.11696	393.4
123.15885	15.4
125.06047	82.5
125.12978	23.3
127.10993	334.9
127.16027	6.0
128.87976	13.2
129.05551	249.1
131.05646	55.2
133.06654	6.2
133.10239	352.5
135.07599	57.9
135.11842	214.6
135.16246	12.2
137.09612	65.6
137.13292	101.0
138.14082	85.1
139.11122	1445.0
139.25432	9.0
141.12434	228.1
142.1321	55.6
143.06773	57.0
143.08261	53.4
143.783	69.7
145.75072	19.0
147.11723	224.9
149.09688	76.1
149.13148	317.8
151.07498	59.8
151.11121	222.9
151.14847	270.1
152.11406	86.5
153.12885	92.2
155.09991	23.8
155.14478	202.6
157.12178	2066.7
157.16789	15.3
157.24136	17.7
157.33723	37.1
158.12871	69.9
159.1163	99.4
161.12965	150.5
161.17717	5.0
162.1398	93.0
163.11183	92.5
163.14662	282.3
163.18779	6.1
165.12654	145.2
165.16495	378.9
165.20613	17.0
165.23322	6.1
167.10551	184.7
171.1022	158.9
171.11423	202.3
173.13124	12.9
173.62064	64.1
175.14857	396.3
175.20009	6.1
177.16287	201.6
178.166	197.2
179.14432	136.5
179.17743	214.5
179.67964	15.6
180.13808	144.6
180.18066	130.3
181.15083	39.2
181.94386	7.6
182.15855	11.2
184.07298	5145.9
184.20601	5.1
184.24544	41.6
184.31042	94.3
184.37119	14.0
184.52548	10.2
184.75346	41.0
185.09145	184.7
185.1149	592.4
186.1162	197.8
186.17744	6.3
187.49275	29.4
189.16133	292.7
189.20946	9.0
191.0182	89.0
191.17096	40.0
192.14136	103.5
194.10236	66.2
194.16428	76.5
194.18613	13.8
195.13947	141.2
199.13831	22.2
201.08765	41.7
201.16562	153.9
201.19662	13.0
202.17093	81.5
203.13948	186.0
203.17918	120.6
204.14476	135.4
205.12509	61.2
205.15567	112.1
205.19211	7.2
207.05655	164.3
207.10735	6.1
207.14185	136.3
207.17339	188.0
207.21083	104.9
207.37816	24.6
207.58141	12.0
208.21521	102.8
208.534	24.7
209.15204	334.4
211.20622	122.2
211.24626	8.2
213.12158	31.1
213.29108	22.0
213.75572	114.0
214.70274	117.1
215.17419	274.7
217.12988	58.1
217.15968	120.6
217.19759	190.7
217.27821	5.0
218.19484	265.5
220.17245	62.9
221.15468	318.2
221.19258	116.2
221.68872	46.1
222.22798	210.2
223.16939	855.9
223.22527	22.0
223.92551	11.0
224.17183	147.0
224.99879	21.2
225.16331	288.5
226.16866	62.0
226.21793	48.5
229.1586	165.1
229.18518	63.0
231.17151	394.6
231.20807	161.7
233.18451	72.0
235.07817	94.2
235.1696	124.2
235.20027	101.0
235.52492	15.1
237.16592	149.8
239.17201	241.9
241.19177	352.5
243.17017	74.2
243.20988	59.1
243.23184	18.3
244.04982	15.1
245.08617	80.7
245.22559	203.9
246.06982	132.4
246.18639	160.9
247.20901	151.5
247.23901	128.9
249.18449	198.0
249.21664	138.1
249.25453	56.0
250.09438	61.5
250.18358	24.1
251.20012	353.0
251.25154	24.0
253.17383	21.9
255.17044	129.4
255.20502	40.1
256.21558	93.9
257.18832	184.2
257.23712	14.8
258.11069	261.6
258.16537	22.6
258.22525	75.7
258.47977	20.0
259.20166	9.4
260.17093	42.0
260.2417	42.1
261.18164	39.0
261.21857	168.4
261.25433	142.4
263.20001	390.9
264.26566	14.9
265.21564	351.2
265.24744	108.5
268.07178	68.3
269.22342	80.1
269.65698	34.2
270.22876	187.0
270.29117	13.0
272.20959	23.3
273.2149	44.0
275.19986	89.2
277.08652	34.2
277.1434	28.4
277.2149	660.8
277.24976	227.2
278.17682	49.0
278.21545	46.0
278.71393	12.5
279.19156	124.5
279.23215	1126.0
279.51645	15.3
279.71979	26.0
279.90594	20.3
280.05142	35.2
280.10904	41.5
280.16843	100.2
282.27466	202.1
285.17334	58.6
289.21191	98.1
289.24945	102.3
291.22577	44.8
291.94803	35.0
292.32861	22.7
292.72116	53.3
293.18689	107.2
293.24319	128.4
294.24173	248.8
295.22519	380.2
295.37405	13.6
296.18954	44.0
296.22549	65.3
296.25998	12.1
296.30789	8.1
297.24786	62.8
299.26691	104.2
300.24527	95.4
301.14682	65.2
303.11465	38.6
303.2309	166.2
304.15222	102.0
305.2439	473.1
305.30215	8.1
307.74802	39.1
308.13654	102.8
309.24045	43.3
312.09763	13.2
313.21683	57.8
317.27441	30.9
319.26236	124.2
320.26401	121.8
323.22198	16.5
323.27396	160.6
323.3508	5.2
325.24963	87.0
325.29926	29.0
327.26813	124.0
328.30334	66.6
329.23169	18.9
329.2789	242.5
331.29694	36.0
332.25989	21.2
333.15427	33.2
333.27933	474.9
334.24942	11.4
335.27118	20.8
335.2952	15.0
336.12408	29.7
337.22675	105.1
339.24466	153.6
339.29556	110.2
341.23428	124.8
341.26801	152.2
341.5603	27.4
343.26068	522.4
344.2666	98.4
345.27646	1025.6
345.36224	13.1
345.97006	44.2
346.28015	49.1
347.26489	27.0
347.29507	198.6
347.3201	121.9
347.43353	32.2
347.62695	9.1
347.79788	62.5
348.0246	15.5
348.29877	129.2
349.01755	54.0
349.12769	63.1
349.24615	131.3
352.26974	179.2
352.84036	60.1
353.27573	87.5
355.26385	445.7
355.32559	136.2
355.60364	13.6
356.27203	34.4
356.30939	86.1
356.34424	34.0
357.27405	423.1
357.37561	9.1
359.28091	48.8
359.58817	23.0
360.1781	27.1
360.30249	148.2
361.27197	375.5
361.62189	8.0
363.1843	56.0
363.2804	115.8
364.27194	39.0
364.33093	26.1
365.27505	60.0
365.34134	35.5
366.19107	46.4
366.28644	154.0
367.24115	141.2
367.2738	90.9
369.27869	321.7
369.32706	14.0
370.27954	278.9
370.33707	9.1
371.2576	18.8
371.29669	292.2
372.33438	109.0
373.26559	501.6
373.33899	144.5
374.26917	99.3
375.28574	70.0
375.31796	52.0
375.49146	68.3
375.70377	18.1
376.26096	45.8
376.2869	70.4
377.26801	178.7
377.32947	9.3
377.76636	12.0
378.25549	19.4
379.1908	64.3
379.28314	192.1
380.03595	82.4
380.28601	152.1
381.20248	51.1
381.2644	7.0
381.28882	11.1
383.29755	109.2
383.32721	145.6
384.10803	7.0
385.3096	274.0
385.36096	9.3
385.56116	67.1
385.97992	49.3
386.05975	38.9
386.3139	134.1
387.28738	159.9
388.27972	68.0
389.26303	96.3
389.3378	1033.5
389.43283	117.6
390.3172	30.0
390.34323	194.6
390.77505	31.8
391.16888	74.5
391.28275	1430.3
391.35522	520.3
391.46951	17.2
391.89359	94.6
391.9859	21.6
392.28836	94.3
392.39563	17.5
392.53754	8.4
393.07956	28.5
393.29767	325.6
393.78494	25.1
394.29581	47.2
395.23215	43.4
395.27002	39.8
396.28009	16.2
397.30432	14.1
399.28983	103.0
399.32019	302.0
401.70544	19.5
403.28595	224.4
403.35767	902.2
404.00568	19.3
405.18716	9.8
405.29745	816.3
405.3728	46.7
405.70618	14.8
405.99667	45.8
406.30301	246.5
407.28174	290.1
408.27203	86.2
408.31168	41.0
409.29898	148.5
410.27496	32.5
414.1506	28.1
415.36438	14.3
416.03708	59.2
418.32919	14.6
418.71399	18.8
419.31055	132.2
420.18433	38.2
421.29141	175.9
421.33871	112.2
421.58438	37.5
423.50223	19.1
428.36414	160.4
428.44739	12.0
430.1189	5.0
430.87662	9.1
431.31769	144.1
431.63504	27.0
433.33267	112.8
433.81973	20.4
435.29114	51.1
435.75568	24.7
437.26007	21.9
439.1788	109.7
439.35724	161.0
439.44385	5.1
440.11642	77.2
440.72791	103.0
443.30142	49.1
444.16583	32.0
445.33072	29.7
445.36823	42.1
446.21664	20.6
447.35968	41.0
448.36786	10.2
449.37775	63.0
451.24557	73.6
455.29904	119.2
455.38834	94.8
455.71671	6.1
456.21262	8.4
456.39651	68.4
456.5592	41.7
456.67596	53.3
457.39514	193.8
458.36325	30.5
459.38739	99.3
461.30341	240.4
463.28314	112.2
464.2645	18.0
465.37189	1181.3
465.4733	16.1
466.33463	44.1
466.37646	416.1
466.44052	18.0
467.3479	85.7
467.38699	93.1
468.8219	49.0
471.72897	79.5
473.26764	25.3
474.21713	36.2
474.28244	55.5
475.7478	66.6
477.15836	24.4
477.24411	172.9
477.26532	149.0
477.33127	120.2
478.40497	45.3
480.12671	66.1
480.47839	29.4
481.3277	50.7
483.3848	764.7
484.34094	66.0
484.38376	497.7
485.35202	86.4
486.34451	6.2
487.34567	38.8
488.05273	18.9
491.17633	38.0
491.40228	153.5
491.70377	68.0
497.28049	75.6
497.93002	19.6
501.39536	2508.7
501.49097	12.2
501.59711	23.0
501.7612	18.9
501.96323	28.3
502.39377	575.6
504.42014	25.1
505.13107	126.0
505.27664	112.9
505.31204	153.8
505.35135	160.9
505.44391	8.0
506.14377	240.3
506.17142	132.4
506.25519	99.4
506.31912	135.1
506.39059	29.0
519.4046	1656.0
519.5119	40.3
519.98761	22.1
520.38025	823.6
520.96399	54.1
521.26514	21.0
521.72815	19.6
536.34253	119.9
536.80719	68.2
536.98438	34.0
537.21088	106.5
537.27344	47.0
537.40167	957.3
537.79004	40.2
537.87885	24.2
538.00085	12.9
538.13666	67.1
538.17664	26.0
538.23761	99.2
538.38544	6237.7
538.50745	20.2
538.62854	26.0
538.6579	10.2
538.7738	33.6
538.84625	14.1
538.9328	9.7
539.01514	8.1
539.11926	53.5
539.21039	26.9
539.27228	36.1
540.93152	13.6
541.1496	17.0
562.46838	7.0
579.7804	18.3
580.31506	52.3
650.11243	44.9
653.24585	23.2
684.56104	22.0
733.15558	222.3
789.42731	25.1
790.42523	16.0
797.97144	25.0
817.03662	56.8
849.68823	37.7
1077.96179	27.7
1095.72192	30.9
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009J1M
PEPMASS=537.416397
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 102.1059; sirius atomic difference: 6C, 14H, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009J1M
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009J1M
SCANS=3429
ADDUCT=[M+H]+
EXACTMASS=536.409097094727
FORMULA=N/A
SPLASH=splash10-00os-3974220000-33d164ca6946b408c1fe
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
38.10677	12.2
40.96255	119.2
43.01751	228.8
43.05449	33.9
46.06551	221.1
46.0868	11.6
55.05401	176.8
55.23109	19.1
57.07053	1481.3
57.09967	30.0
57.15487	15.0
57.2468	29.4
57.25745	22.0
64.97816	152.1
67.05488	563.5
67.08539	8.0
67.20105	32.1
69.03081	126.0
69.07025	911.7
69.09975	19.0
71.04843	321.8
71.06689	26.9
71.08719	209.4
74.09543	242.6
74.11068	33.1
74.12228	6.2
79.05196	23.4
81.07129	970.5
83.04928	172.4
83.08514	1543.5
83.13525	20.1
83.278	14.0
84.2109	30.9
85.06561	144.2
85.10115	821.6
85.2877	11.0
87.0444	1809.4
87.09163	7.2
87.29212	15.0
88.11288	45.2
91.05313	123.4
93.06972	336.0
93.2867	49.3
95.08543	1705.4
95.31499	16.0
95.39282	72.7
97.064	93.0
97.10056	1661.1
97.53117	20.6
98.1064	119.0
99.04299	595.8
99.07925	259.2
99.11711	188.9
101.05918	280.5
101.09645	139.1
103.05858	66.0
104.10656	103.1
104.5129	6.1
105.07033	498.6
105.11538	17.0
107.08485	795.3
107.13228	12.1
107.3876	28.2
109.06503	147.4
109.10185	1503.0
109.14761	14.6
109.17199	10.3
110.10368	105.7
111.04352	1110.9
111.07951	409.1
111.11543	1190.2
111.16489	21.0
112.79177	30.1
113.05958	311.7
113.09546	221.0
114.81082	76.6
115.03897	3030.9
115.10583	7.1
115.16968	21.3
115.30936	22.6
115.39526	26.6
116.04237	59.1
117.06759	157.0
117.91928	15.0
119.08506	83.2
120.99028	8.1
121.06435	273.7
121.10175	608.0
121.36071	39.2
122.10446	112.3
122.13136	10.2
123.07526	52.0
123.11694	1074.3
123.16068	18.1
124.12035	22.0
125.02129	143.4
125.0556	8.1
125.09608	459.6
125.13077	353.6
125.84641	12.3
126.09608	27.2
127.07363	222.1
127.11145	152.0
127.24291	31.1
127.47833	5.0
128.11623	100.0
129.0545	517.5
129.06703	295.4
129.09013	110.8
131.08676	398.9
133.10399	413.1
133.14688	12.1
135.08272	314.6
135.11574	618.0
135.2744	8.4
136.12068	35.0
137.06007	84.1
137.09503	324.2
137.13246	568.4
137.5871	65.7
138.13295	99.6
139.07401	48.1
139.11122	196.1
139.14549	106.5
141.05196	163.8
141.09056	196.3
141.12709	225.7
145.0974	164.0
145.12282	11.1
147.08083	273.1
147.11699	247.1
149.09521	100.6
149.13132	881.0
149.37537	21.0
151.11115	622.1
151.14729	508.8
151.20428	12.0
153.09152	209.3
153.12888	531.8
154.11794	59.2
155.10091	75.9
155.14447	465.4
156.10605	149.2
157.08301	93.3
157.10141	129.6
158.11945	53.1
159.11478	163.5
161.09113	180.3
161.13144	1027.7
161.48218	68.2
161.52803	16.5
162.11905	56.0
162.5446	41.5
163.11116	283.5
163.14775	1136.7
163.6106	21.5
164.11778	26.0
165.16281	457.9
165.20866	12.0
166.16492	24.2
166.55028	12.0
167.08099	79.8
167.10574	362.5
167.1414	90.4
167.17526	180.0
167.22865	13.3
169.12157	334.7
169.15909	79.1
169.43959	13.4
171.10217	1214.2
171.13292	178.0
171.17308	13.1
172.10066	125.3
173.131	215.0
175.11287	27.1
175.14783	469.8
176.15041	111.0
177.12637	124.3
177.16383	705.8
177.22189	7.0
177.66231	23.0
179.14255	651.0
179.18089	271.9
179.55409	54.0
180.14148	24.0
181.02138	86.7
181.12035	250.4
181.14705	246.5
181.1945	126.5
181.23969	6.1
181.55382	27.5
181.75536	15.1
182.12627	27.4
182.15932	180.1
182.20995	12.6
183.13754	1747.2
183.28696	17.1
183.49417	9.1
184.07152	199.2
184.12129	13.1
184.6256	17.1
185.13266	620.4
186.15588	15.4
187.14781	704.2
187.19873	16.7
187.43916	17.3
188.15359	202.4
189.16299	177.2
191.14714	9.1
191.17821	74.0
193.15605	481.3
193.1962	108.0
193.43784	18.1
195.1385	179.2
195.17448	128.0
195.8683	29.0
195.94313	134.9
196.10704	13.2
196.12502	107.4
197.1264	20.9
197.15379	66.7
197.18623	91.7
199.16779	77.4
201.16219	101.7
201.35246	39.6
202.92293	162.3
202.96373	13.4
203.14333	371.0
203.174	199.2
203.21214	10.0
203.50969	17.0
205.15829	862.8
205.34689	5.4
206.16246	45.0
206.24304	50.5
207.13748	138.4
207.16841	188.8
207.2074	48.3
207.57797	23.4
207.99132	147.0
209.1515	55.3
209.22685	183.6
209.50133	5.0
211.1711	85.0
213.04517	138.0
213.18175	50.1
215.14281	155.6
215.18141	63.4
217.16106	139.2
217.19806	232.4
219.13506	65.7
219.21141	169.5
221.15446	732.7
221.22594	63.9
221.26935	13.4
221.7361	30.2
222.15858	195.1
223.13599	119.1
223.1696	1482.3
223.19981	223.7
223.25496	14.1
223.29659	24.0
223.56683	10.2
224.17113	182.3
225.16437	110.7
225.18744	72.3
226.16782	132.3
227.13762	28.9
227.17917	139.3
227.65149	13.0
229.16042	169.1
229.19063	186.0
231.20631	13.1
232.17738	150.0
232.21394	38.1
232.23393	8.1
232.59821	33.0
233.15285	114.8
233.18739	117.0
233.22484	117.7
235.13177	39.5
235.1738	44.0
235.21005	143.4
235.24133	452.7
235.57549	52.7
237.15276	141.1
237.17679	57.5
238.1857	45.0
239.16896	927.5
239.41649	53.1
239.46899	13.3
239.49182	16.1
240.03961	52.8
240.17032	8.1
241.10362	48.1
241.17934	435.6
243.18163	17.0
243.21201	346.3
245.15047	106.8
245.1851	56.3
245.22151	198.8
245.26396	5.2
246.18646	34.9
246.23325	125.5
247.19984	267.2
247.23947	296.0
247.42313	20.7
248.0836	149.1
248.24567	31.5
249.15802	47.0
249.18285	53.8
249.21782	212.3
249.2532	200.3
250.22777	143.0
250.25381	97.2
250.59061	21.2
251.16359	240.6
251.19794	454.9
251.23761	621.9
251.30692	10.2
252.23949	8.0
253.21663	7.4
253.25003	12.6
253.40067	23.3
254.19844	28.7
257.14841	53.8
257.19113	145.6
257.22479	140.0
259.20395	245.7
259.23688	67.2
259.43695	18.1
259.47058	21.4
261.17828	208.6
261.22043	971.9
261.25555	301.9
261.31955	6.8
261.73013	12.0
262.22827	33.0
263.20169	96.7
263.23398	495.0
263.26538	104.0
263.55896	37.5
264.03403	53.4
264.14642	29.6
264.19379	123.4
264.23785	97.4
264.26987	186.9
265.21298	587.9
266.21387	19.9
269.1936	73.6
269.21201	87.1
270.17715	17.2
271.16696	25.8
271.2048	113.2
271.25571	6.4
273.1813	105.0
273.21518	41.0
273.25851	66.9
275.27255	57.3
276.20038	52.2
276.24689	46.1
277.2168	1847.1
277.2868	15.7
277.76138	12.3
277.8912	16.7
278.07526	117.6
278.22183	125.0
279.09229	11.1
279.23184	5182.0
279.51782	26.9
279.64111	18.3
279.73169	16.0
280.04944	30.0
280.23074	316.1
280.35281	36.8
281.05777	53.8
281.20334	119.0
281.24774	855.0
281.561	25.0
281.60193	35.1
282.04938	21.7
282.24866	206.4
282.29962	11.4
282.32205	6.6
283.20309	30.5
283.61945	11.0
287.23196	23.2
289.21399	178.7
289.28433	225.4
290.16269	55.2
291.15277	41.6
291.18839	37.2
291.22632	172.6
291.94849	49.8
293.1857	23.0
293.21078	77.9
293.24832	530.1
293.60864	53.8
295.25726	147.7
296.26724	115.5
297.24304	2077.0
297.75858	25.1
298.24564	222.5
298.37756	49.2
299.13617	147.2
299.20621	121.3
299.29446	71.6
299.60364	22.6
301.21027	80.8
301.24374	31.7
302.17697	141.2
302.25195	19.0
303.23126	170.9
303.30264	143.6
305.24707	105.5
305.28146	59.0
307.18744	91.0
307.26001	127.4
309.1962	97.1
309.22098	123.7
310.25397	74.7
311.18835	142.4
312.24438	10.3
313.29483	35.3
314.29471	234.6
314.36401	9.2
315.16803	11.3
315.25644	157.7
316.71951	20.3
317.20242	17.3
317.27676	31.4
318.21902	107.0
319.2254	225.0
320.25699	33.0
321.25354	12.2
321.28326	193.6
321.31778	84.9
322.28839	99.1
323.2197	58.0
323.26999	37.7
324.84665	75.4
325.24942	90.2
325.77588	31.0
326.89438	47.8
327.22287	154.1
329.28177	347.1
330.25211	66.2
330.28763	196.2
331.29852	361.2
331.32852	223.2
331.39011	7.1
331.8356	31.0
331.88065	22.2
333.27707	412.4
333.33865	5.0
333.77853	61.5
334.27542	187.7
335.08182	139.7
335.16373	50.2
335.25742	113.0
335.28958	84.9
335.32892	17.0
336.16626	160.5
336.20306	24.5
339.26126	268.8
339.30444	52.9
339.86578	29.9
339.98468	50.7
340.16345	7.8
341.28098	135.3
342.10019	12.1
343.26373	186.9
345.27115	32.5
345.3158	54.6
345.34982	56.1
345.6026	14.9
346.31735	263.0
346.38855	9.1
347.29361	587.5
348.29648	483.8
348.556	24.3
349.30777	509.5
350.01822	22.1
353.28351	345.0
353.32407	194.4
353.8609	15.0
355.32047	42.6
355.59451	65.1
356.16635	122.0
356.30441	32.1
357.27817	495.2
357.35056	62.7
357.50742	37.1
357.61966	17.4
358.00027	127.4
358.27811	97.2
358.72064	5.0
359.25232	56.1
359.29193	118.1
359.32748	110.6
359.384	45.2
359.72275	112.1
360.26178	135.7
360.2926	80.4
361.18414	44.9
361.27097	65.3
361.30545	109.8
362.15143	31.7
363.24695	218.4
363.27881	171.1
363.32358	86.0
365.27411	50.2
367.29874	96.2
367.34177	16.8
368.25943	37.6
368.29883	41.0
369.27011	125.3
369.3508	124.6
369.62143	31.4
370.12238	31.4
370.28162	198.9
370.35721	10.1
371.16074	12.2
371.25882	216.5
371.29605	435.7
371.32248	198.0
372.30142	118.0
373.05377	110.0
373.30292	98.9
375.25021	57.0
375.2868	436.8
375.35974	111.1
375.5957	14.0
375.91928	23.4
376.20926	12.2
376.28348	38.6
377.26224	25.0
377.30215	19.4
377.34015	158.1
378.26981	102.9
378.34467	29.6
379.28561	211.5
381.14413	29.1
381.26135	75.9
381.30545	42.5
383.28616	48.1
384.3006	257.9
385.26785	70.0
385.30981	292.2
385.36328	90.0
386.31067	106.0
387.28961	131.9
387.36145	1419.2
387.43408	23.1
387.49512	36.0
388.95151	74.8
389.21167	30.5
389.30524	552.4
389.34027	1525.2
389.70392	37.8
389.7998	43.0
389.87531	23.4
390.30197	126.3
390.34799	58.3
391.27969	212.3
391.35559	459.7
391.41547	36.3
391.6489	6.1
393.26196	217.2
393.35062	7.2
394.26215	48.6
394.30875	59.7
395.1543	99.4
395.30835	11.2
396.2908	5.4
397.30499	19.1
398.26956	14.0
399.2771	17.0
401.34164	53.5
403.32419	46.8
403.35641	221.5
403.54071	18.4
403.82721	47.6
404.31903	72.3
404.36926	86.5
405.30219	190.9
405.37143	873.9
406.30466	35.0
406.33279	26.6
406.37045	266.0
407.31335	305.4
408.30533	101.4
408.35416	5.0
409.28934	40.0
411.27606	101.1
411.32968	127.1
412.39816	24.1
415.29544	59.3
417.02237	59.1
417.1572	30.2
417.92798	52.9
418.0267	27.4
419.33508	14.1
419.37845	235.0
420.1813	46.1
420.31766	303.4
420.39517	5.0
423.30954	110.1
423.38757	140.2
424.32721	41.6
425.36755	121.9
425.8013	12.0
426.75891	44.4
427.18896	52.2
431.34964	201.3
434.24078	150.1
437.25854	12.1
437.37741	79.0
439.35022	128.1
439.39319	44.1
441.38586	86.0
441.41269	126.1
441.47784	6.1
443.12518	85.0
445.35727	106.8
445.40076	26.2
447.01437	18.0
447.10739	43.4
447.36298	53.7
447.42126	24.0
449.38318	85.8
451.37125	78.3
455.13196	98.0
455.30215	20.0
455.39264	265.2
456.38593	26.0
457.40567	155.0
457.9696	30.7
459.30026	21.9
459.38361	61.2
459.42905	64.3
460.38409	31.2
461.707	33.1
462.31741	142.8
462.41611	9.4
464.06259	47.0
464.58801	104.3
465.32755	77.0
465.37018	754.3
465.6893	28.3
466.3735	146.2
466.41785	23.1
466.62814	24.0
467.38818	360.1
467.77176	14.6
468.06589	15.1
469.36133	74.8
469.39163	101.1
472.2666	109.1
473.32925	169.7
473.39957	157.3
473.41443	130.4
473.80701	13.1
474.17209	46.5
475.3089	46.2
478.2836	13.0
478.33066	122.8
478.41409	5.3
479.25562	14.6
479.34137	51.3
479.38052	29.0
480.47641	26.0
481.24573	140.8
481.38397	11.2
483.3833	1062.1
483.49213	12.0
483.81946	51.4
483.87573	47.3
484.21954	8.4
484.3811	260.0
485.03159	5.2
485.25272	53.2
485.40323	258.3
485.48264	11.5
487.00565	23.4
488.2742	56.4
488.30615	42.0
491.4046	202.2
491.88168	24.2
492.28308	135.2
492.36417	5.0
495.897	19.0
496.92752	15.1
501.39432	2706.9
501.51178	11.0
501.75549	18.5
501.79282	40.0
502.00284	16.6
502.25043	52.4
502.39862	553.2
502.78754	8.3
503.03625	37.1
503.26431	109.0
503.3161	51.4
503.41016	1486.8
503.58548	6.0
504.01276	38.4
504.79782	23.8
505.29245	148.0
505.35214	82.3
506.30777	29.7
506.88586	28.0
510.30597	85.2
519.40582	1834.8
519.82928	13.0
519.87561	10.2
520.23853	68.7
520.35638	55.4
520.4071	131.0
520.44098	61.5
520.50647	44.8
520.9538	21.7
521.00348	41.2
521.41687	649.3
537.25763	162.3
537.29236	183.0
537.36151	336.7
537.41608	1076.6
537.52374	11.0
537.66504	22.9
538.12341	27.4
538.21698	31.2
538.31415	25.0
538.41284	114.5
538.44653	178.0
538.66925	17.0
538.83069	22.3
538.9079	44.2
539.12128	31.1
539.67859	41.9
546.22693	49.4
562.21448	35.3
579.3678	67.1
580.83624	13.2
635.49445	43.0
653.24628	8.1
693.44629	15.5
820.40717	34.3
852.67212	26.4
1012.8916	10.7
1083.44958	39.0
1090.45483	28.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009J1N
PEPMASS=537.416399
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 102.1059; sirius atomic difference: 6C, 14H, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009J1N
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009J1N
SCANS=3430
ADDUCT=[M+H]+
EXACTMASS=536.409099274554
FORMULA=N/A
SPLASH=splash10-000i-3988570000-6cb564dc06fef6fc5438
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
43.05419	449.6
46.06525	413.1
52.16327	28.1
55.05529	259.4
55.09358	14.6
57.07018	275.0
57.08942	11.0
57.32101	25.6
60.07835	25.6
67.05412	344.7
69.06871	153.0
71.04795	178.6
71.085	88.3
73.04871	49.2
74.09541	134.2
74.30846	27.2
77.04039	68.8
79.05376	94.9
81.07022	1206.6
81.54781	36.2
82.07352	118.3
83.04865	305.7
83.08454	144.0
85.02731	292.9
85.06287	89.8
85.10063	196.5
86.09849	505.0
86.13288	17.4
87.04234	176.3
90.09023	119.6
90.1152	5.1
93.06722	166.0
95.08564	1373.2
97.06797	14.0
97.09996	628.9
97.69268	41.7
99.04472	80.4
99.06535	5.2
99.07974	115.2
99.39442	18.1
101.05926	206.6
104.10686	1084.4
104.51003	30.4
104.6916	10.5
105.06901	59.8
105.11349	15.0
106.07359	188.1
107.08565	323.0
108.56103	58.6
109.10081	899.9
110.03172	169.3
111.04322	493.6
111.07883	64.1
111.117	317.7
111.16113	8.0
111.27115	28.0
112.08536	188.4
112.11388	15.4
113.05771	185.2
113.0952	413.5
113.77215	18.3
115.03529	280.8
115.11035	146.4
116.10464	92.0
117.07135	117.4
118.07096	56.0
119.08415	239.6
121.09872	144.0
123.07009	143.8
123.11519	543.0
123.14946	22.0
124.08373	167.4
124.99958	89.7
125.06017	90.7
125.09532	335.1
127.11203	193.5
127.14081	23.0
128.06554	38.6
129.05447	357.6
131.06047	99.0
131.08327	67.8
132.08636	161.5
133.10143	205.0
133.16681	6.1
134.09947	68.0
135.07843	102.3
135.11623	258.1
135.14249	13.2
137.13025	355.3
137.20193	6.1
139.11119	42.1
141.09184	184.5
141.12724	215.7
143.08475	177.1
143.13029	8.1
145.09955	250.9
147.07945	106.5
147.11458	64.1
148.53064	32.5
148.82745	10.2
149.09331	235.6
151.14937	317.8
153.05743	94.8
153.09612	38.5
155.10706	229.7
155.47169	51.0
157.08537	147.0
157.09799	225.9
157.121	228.0
159.11397	84.0
159.78082	31.4
159.94228	21.7
161.12988	218.8
162.13741	14.9
163.10898	129.9
163.14494	215.7
164.15352	76.4
164.32266	23.7
165.09145	147.5
165.12784	48.9
165.16473	82.2
166.05991	172.9
167.06758	72.6
167.10399	399.7
167.16074	16.1
168.02144	35.4
168.05505	143.0
168.14571	19.8
168.31403	7.0
168.51262	20.4
169.07843	44.4
170.1239	20.0
171.09628	61.3
171.19569	27.8
172.10234	19.4
173.09386	37.6
175.11153	113.6
175.145	417.2
175.38893	25.1
176.14966	15.1
177.12029	66.7
177.34074	54.0
178.95935	178.6
179.00041	10.2
179.13969	164.2
179.24162	37.1
181.11919	214.2
181.51874	14.5
184.07347	1570.6
184.12115	122.0
184.14633	83.9
184.17953	16.6
185.07603	220.4
185.11807	13.1
185.24271	12.0
186.13338	24.7
187.14952	225.0
189.16252	388.0
189.21922	9.3
189.74837	26.9
189.7648	5.0
190.16321	63.3
191.10503	48.5
191.13499	174.3
191.17781	152.5
193.15388	119.1
193.19232	59.7
194.998	36.1
196.14043	86.3
197.12799	119.0
197.99634	51.7
199.15053	39.4
201.12512	37.0
203.13986	568.5
203.17816	195.1
205.15599	279.5
205.19615	68.0
206.15906	102.8
206.19472	19.9
207.0201	264.8
207.07207	18.0
207.13553	130.7
207.17273	301.0
207.20773	69.2
209.01823	16.2
209.13013	117.1
209.15031	362.1
209.99083	67.8
210.15637	52.4
211.0643	131.2
213.12604	118.1
213.16246	32.9
215.17685	348.1
215.2327	5.1
217.19217	78.8
219.13852	228.2
219.19971	42.3
221.15408	928.2
221.23291	13.0
221.38792	44.2
221.96832	108.5
221.9991	16.0
222.14886	39.2
223.06796	99.5
223.16843	375.8
224.17014	76.0
225.02458	125.3
225.09274	5.1
225.16383	168.2
225.20493	6.6
227.17993	137.4
228.18016	202.8
228.22328	10.2
231.17502	413.8
231.83118	15.5
232.1725	35.6
232.21318	113.6
233.15688	52.0
233.19518	68.7
233.22673	137.4
234.15526	139.1
234.20779	8.2
234.78447	19.0
235.16971	160.2
235.20889	71.9
235.24321	111.0
237.14618	49.6
237.18361	165.3
239.16264	732.2
239.22318	12.1
240.17036	114.0
241.1844	67.0
243.16901	109.3
243.21519	75.7
244.20906	77.8
245.15053	254.7
245.22786	138.1
247.16507	187.2
247.23921	357.1
247.29875	11.4
247.99911	9.4
249.14882	89.2
249.18155	225.1
249.25578	57.2
251.16003	151.6
251.19923	204.7
251.24594	12.4
253.18539	82.3
254.04338	146.0
256.89996	18.0
257.18628	207.8
259.17004	150.8
259.23123	47.7
260.1384	112.4
261.1825	104.5
261.21915	123.1
261.2565	68.2
262.22803	22.1
263.16629	87.1
263.19962	100.0
263.23032	141.7
263.26526	36.2
264.23593	80.9
265.1781	105.2
265.21063	45.8
266.18509	71.0
266.94565	12.2
267.19128	120.0
268.20917	90.3
269.15222	262.8
269.22348	77.0
270.18985	49.1
270.94958	84.5
271.19992	166.5
272.16925	85.2
273.18387	101.5
273.22067	38.0
273.25302	160.8
273.30692	9.1
274.1897	87.6
275.1973	478.2
275.23166	190.5
275.26907	215.1
277.1785	42.0
277.21567	416.1
277.24915	103.7
277.46481	15.6
278.2164	21.3
279.14624	33.6
279.18976	99.3
279.2326	1038.5
279.29532	11.3
280.00629	79.0
281.04953	154.5
281.43307	27.6
282.04877	113.6
282.10953	8.1
282.19577	42.6
282.34747	61.5
282.72424	31.4
283.25421	54.0
285.21387	130.1
287.20459	101.1
287.2316	202.2
288.75214	13.3
289.06699	16.4
289.1514	91.9
289.17484	145.4
291.23172	83.5
291.24921	27.0
292.17133	35.2
293.24658	464.9
294.24799	338.5
295.14944	147.5
295.21945	21.5
296.22455	126.6
297.26135	206.9
297.33243	6.0
299.64404	33.7
300.11621	136.9
301.21069	96.2
301.25293	69.1
303.25787	35.3
303.29373	32.2
305.20981	66.7
305.24817	159.4
306.23688	34.4
307.19894	39.1
307.23483	66.6
307.2605	120.1
307.69196	26.5
308.23746	122.0
309.12271	16.9
310.25427	32.1
311.20444	70.0
312.2728	32.3
313.20312	17.4
313.24451	12.2
313.67215	37.0
315.18259	105.8
315.26752	91.0
316.11768	105.3
317.24509	233.0
319.25726	378.3
319.33051	17.3
321.22311	10.1
321.27887	134.5
321.7186	13.9
322.27829	146.7
322.32642	9.1
323.25714	37.2
323.28143	8.3
325.11761	69.4
325.25415	163.6
326.25897	41.0
327.2677	129.1
329.25043	66.0
329.28009	102.3
329.65973	10.0
330.25092	178.7
330.33716	6.8
330.88663	62.2
331.26031	39.3
331.30344	49.0
331.84442	18.8
333.2757	305.3
334.27374	40.8
334.64124	22.0
337.13177	75.3
337.24841	96.0
337.28003	46.1
338.18753	43.3
339.06451	8.3
339.24847	192.3
339.9614	12.0
340.24612	169.1
341.24521	97.0
341.28543	116.4
342.16489	90.2
342.2478	36.1
342.58475	83.6
343.26178	1213.6
343.85165	14.0
344.16772	36.3
344.19763	44.0
344.26169	318.2
345.27826	228.2
347.29065	159.2
349.26349	144.1
349.30798	86.8
351.16016	203.7
351.22983	71.2
352.2742	33.2
353.16559	47.8
353.24594	52.0
353.27521	114.6
353.31897	117.2
353.69055	40.0
354.24362	71.4
355.26169	375.9
355.33347	98.2
355.37335	13.2
355.73499	77.1
355.80051	14.9
356.25974	48.8
357.22241	56.0
357.27835	264.5
358.26486	22.4
359.25226	99.3
359.29819	46.0
360.31363	49.0
361.27475	905.7
361.34418	11.0
361.68802	39.0
361.87988	10.2
362.30914	66.4
362.44226	43.4
362.71304	31.1
363.24057	69.1
363.2923	183.1
363.82791	82.4
365.27087	54.5
365.30154	74.0
367.1207	100.5
367.1861	48.8
367.3006	80.4
367.33356	94.8
368.26511	75.0
369.2764	285.2
369.30762	97.0
369.39822	11.8
370.28674	148.3
371.25742	120.2
371.29019	184.0
372.285	51.9
372.55542	72.1
373.22055	50.9
373.2724	276.6
373.349	140.4
374.34668	63.2
375.2829	164.0
376.16849	23.1
376.28976	90.9
376.35736	24.0
377.27023	89.1
378.46573	33.7
379.28375	1784.4
381.27814	154.0
383.29807	44.0
385.27277	25.6
385.34244	196.5
386.29214	41.5
387.29282	115.0
387.3266	206.1
387.66653	15.2
388.16394	75.3
388.29163	206.4
389.26303	124.5
389.30325	228.1
389.34119	586.7
389.40823	30.1
390.27386	227.0
391.28281	534.0
391.35846	348.9
391.41327	17.9
391.54581	57.4
391.66922	12.1
392.36511	35.5
393.05377	30.7
393.30545	387.9
393.33102	150.0
393.3844	10.2
394.26257	92.7
395.20114	50.5
395.29831	156.0
396.2525	34.2
397.21521	16.1
397.85468	44.0
399.34579	40.0
400.32144	102.3
400.73724	20.9
400.97363	28.0
401.34277	20.0
403.27533	57.4
403.30261	48.1
403.35629	558.0
403.44943	8.3
403.79117	41.5
404.2814	127.0
404.30563	61.5
404.35782	148.9
405.3045	149.6
405.3714	341.5
405.4429	12.4
405.75473	6.2
406.30679	278.6
406.33807	79.8
407.26959	142.3
407.31253	104.2
407.35104	143.2
408.28973	204.8
408.3587	12.0
409.30191	168.2
410.25757	97.8
410.30273	18.0
416.2767	56.5
417.03641	22.4
417.2886	127.0
418.29648	112.3
418.34891	8.3
419.31787	285.3
419.47198	29.1
420.16702	34.5
420.26572	18.0
420.3212	35.7
421.14487	25.6
421.2832	32.2
421.36154	98.9
423.30325	201.9
423.35892	186.5
423.39407	148.4
425.19543	137.3
427.3891	124.9
427.46179	6.1
431.31046	46.1
433.31714	101.6
433.34305	111.7
434.14917	44.8
434.31351	77.5
435.20111	54.0
435.24792	25.6
435.29843	10.0
435.4595	35.3
437.25961	8.0
437.37201	85.1
438.34052	54.1
439.33102	157.7
441.3718	89.4
443.25015	13.2
444.26108	28.2
444.32693	38.2
447.35156	232.4
448.46375	27.1
451.28937	235.1
451.36783	8.7
455.38278	157.3
456.39221	113.4
457.3519	14.1
457.99911	53.5
458.4053	76.7
459.37961	132.9
461.32437	23.0
462.23431	49.4
462.99332	50.9
465.25452	45.8
465.31409	22.0
465.37549	451.5
465.48776	20.1
466.10205	9.0
466.37735	448.4
467.38678	349.8
469.31134	24.1
469.37155	58.1
472.08096	64.9
473.25595	66.0
473.30197	18.7
473.40042	162.7
473.44293	20.4
474.14273	64.2
474.26852	39.0
475.38318	113.1
476.09543	17.3
476.95551	68.1
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477.3869	235.0
478.70947	32.3
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483.30426	106.7
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496.17474	82.2
496.26202	71.3
496.29071	112.6
497.28036	88.2
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499.37979	19.0
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505.90549	13.1
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506.46881	10.0
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519.67047	29.2
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520.06683	48.2
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520.37048	392.8
520.40302	521.1
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533.36304	27.0
536.75317	51.0
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537.30133	486.3
537.41132	4528.3
537.46716	1449.5
537.57214	58.1
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537.74774	15.6
537.85394	35.1
537.90302	111.5
537.99109	36.7
538.01447	24.1
538.18921	27.1
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538.28955	30.0
538.39569	1349.4
538.46869	140.3
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538.65436	6.4
539.05231	34.5
539.19122	50.0
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539.31317	39.5
539.36316	36.8
539.51257	28.4
540.11481	60.8
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585.20233	51.0
614.23181	30.1
646.31372	14.0
714.33948	16.1
720.44043	16.6
756.25104	53.3
803.04987	72.3
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884.60168	14.2
889.35114	26.1
949.88	167.8
968.00885	54.1
1019.75708	34.0
1037.18274	18.6
1062.02869	29.4
1103.27271	21.2
1105.87354	21.7
1112.85449	23.1
1119.9928	101.5
1189.27881	13.8
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009J1O
PEPMASS=537.416463
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 102.106; sirius atomic difference: 6C, 14H, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009J1O
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009J1O
SCANS=3431
ADDUCT=[M+H]+
EXACTMASS=536.409163216146
FORMULA=N/A
SPLASH=splash10-0f79-3977460000-1466325cc3aebad295c5
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
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43.01808	302.0
46.06632	281.5
55.0172	143.4
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74.13182	8.1
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79.69617	26.0
81.06951	1058.5
81.19412	16.2
82.07306	44.1
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83.12552	6.0
85.06502	320.2
85.09891	214.4
85.14141	5.0
86.06965	212.1
86.09428	34.4
86.22714	66.5
87.04309	102.8
87.09789	118.6
87.11982	8.0
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93.10786	11.0
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97.06316	166.4
97.09971	569.3
97.12817	17.2
98.25028	45.9
99.04445	53.1
99.0809	66.5
100.1118	355.7
100.14857	14.4
101.05988	419.6
104.1075	1850.9
105.0696	123.0
109.10068	898.0
109.14828	6.1
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110.10364	21.2
111.04234	525.5
111.08156	142.4
111.11602	199.8
111.69694	13.0
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113.09653	1134.9
114.05991	249.9
115.03765	342.7
117.07043	263.9
117.10886	21.0
117.37964	9.0
119.08421	146.3
121.05129	60.1
121.10144	445.0
121.1393	13.1
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123.04185	81.4
123.07931	52.2
123.11605	639.4
125.05923	23.1
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125.1335	329.0
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129.05434	405.3
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131.0835	110.9
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133.10188	166.4
135.08171	10.6
135.11787	311.6
136.11636	24.3
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139.19223	29.4
141.06702	103.0
141.08908	353.9
141.1272	543.3
145.10017	8.1
147.07669	85.5
147.11641	237.4
147.46017	23.0
147.77341	47.2
148.06071	83.2
149.13066	278.2
151.07166	31.8
151.11113	52.4
151.1488	148.2
153.12682	119.8
154.09248	218.6
154.1474	9.1
155.10751	88.1
157.09869	270.4
157.12117	462.3
158.45312	16.5
159.11418	106.5
159.51842	23.0
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161.74272	13.0
161.75732	9.8
163.14853	483.1
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165.08957	128.7
165.12744	203.5
165.16158	173.1
167.1078	129.2
171.10718	63.1
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175.14424	439.3
175.19084	7.0
175.54268	39.8
176.06305	83.4
176.0941	16.1
177.12772	75.2
177.1591	138.3
177.50452	21.7
179.14159	111.8
179.17534	224.5
179.21448	12.0
181.09462	20.1
181.11887	90.5
181.15921	71.8
183.11354	66.9
183.13278	103.9
183.16435	13.0
184.07249	1080.9
184.3192	8.1
184.34729	13.3
184.60422	25.2
184.91318	8.2
185.11783	64.0
185.15509	123.8
186.13284	154.9
186.1638	15.8
187.14873	43.1
187.31036	12.2
188.15001	231.1
189.12338	59.2
189.1568	54.8
190.12851	71.5
191.13881	153.0
191.17961	237.2
191.53171	37.1
192.17525	111.4
192.21606	6.0
193.15755	118.4
195.13922	216.0
197.12358	119.9
199.14885	155.7
201.16479	47.0
202.96017	130.9
202.98888	14.0
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203.17311	90.0
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206.15657	112.6
206.19931	10.8
207.06638	118.0
207.17671	145.4
209.12984	138.2
209.15067	508.9
209.20854	20.1
211.03369	261.2
211.09976	19.0
211.1452	41.1
213.16377	222.3
213.39491	15.6
215.06172	16.5
217.19406	50.9
218.16776	14.3
219.13745	27.3
219.16568	142.2
219.4622	17.1
220.05429	109.4
221.15392	1158.2
221.22234	84.0
221.35136	73.5
223.16887	622.6
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224.15279	90.4
224.17139	215.3
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225.45802	15.0
227.138	14.9
227.17921	30.0
228.18295	115.1
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229.19345	164.9
229.63316	19.8
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231.21732	13.1
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235.23402	203.8
237.12317	60.4
237.18387	221.2
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240.18001	47.4
241.19029	97.9
242.1933	89.2
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245.6116	18.8
246.22768	23.1
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247.19954	106.2
247.76398	25.4
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251.20007	96.0
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255.17787	48.4
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266.21942	62.8
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277.14319	42.1
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287.23737	18.4
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289.25885	195.5
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289.32181	9.1
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293.51895	18.1
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751.23889	55.0
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1197.026	10.1
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009J1P
PEPMASS=537.416728
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 102.1062; sirius atomic difference: 6C, 14H, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
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SPECTRUMID=GNPS2LIB00000009J1P
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SCANS=3432
ADDUCT=[M+H]+
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SPLASH=splash10-0ftr-4985440000-a483d253d66c778675e5
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
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493.90079	16.0
494.27414	54.9
494.38766	61.0
496.26044	78.3
496.34653	35.4
496.63324	23.1
497.26917	34.9
497.32526	321.5
501.2645	126.0
501.39178	4146.5
501.55823	12.0
501.93115	34.6
502.08044	42.3
502.12302	37.1
502.29059	61.1
502.3956	1617.8
502.64545	13.6
502.74954	13.8
503.04688	21.3
503.08313	23.4
503.40372	681.5
504.17847	14.0
505.27823	38.5
505.32425	528.5
505.48959	65.7
506.17157	48.1
506.31879	181.8
506.36676	152.2
508.09961	96.7
516.56757	7.1
517.72217	9.0
518.72137	33.3
519.2901	108.0
519.33978	111.3
519.4043	3758.0
519.77863	27.5
520.13043	27.1
520.31372	69.1
520.33691	49.0
520.4046	993.3
520.54669	84.0
520.74127	24.4
521.42114	282.3
521.48553	22.5
523.35321	24.6
523.44403	57.7
533.83716	40.0
537.1076	68.7
537.17352	98.4
537.24231	50.4
537.35596	1832.7
537.40942	3221.1
537.46924	922.0
537.7193	42.3
537.95691	81.3
538.18481	22.0
538.24835	122.3
538.28473	84.0
538.37726	812.0
538.41034	713.2
538.4765	569.0
538.81824	11.8
539.12909	36.0
539.37042	79.2
540.19543	10.0
548.26758	20.1
559.05219	23.0
568.73041	9.1
577.50513	22.0
626.26959	51.4
666.99652	26.9
705.99884	44.2
738.33179	19.0
765.711	42.2
770.02991	155.3
845.6347	93.1
862.45697	60.0
889.53485	33.8
967.11975	14.2
989.74036	18.9
1074.37903	56.0
1154.91882	37.1
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009J1Q
PEPMASS=537.416728
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 102.1062; sirius atomic difference: 6C, 14H, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009J1Q
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009J1Q
SCANS=3433
ADDUCT=[M+H]+
EXACTMASS=536.409427701823
FORMULA=N/A
SPLASH=splash10-109a-4977440000-c58d06143944f1e1f73e
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
38.96407	83.3
41.03779	313.1
41.05751	19.5
43.01907	261.2
43.05478	239.5
43.17776	22.9
46.06571	1014.6
46.25504	38.2
50.41515	20.0
52.31425	33.8
55.01938	72.6
55.0547	376.4
57.03234	109.9
57.07118	332.9
57.1111	14.0
57.4866	43.3
60.08015	249.0
67.05432	1239.0
67.08928	18.4
67.18795	18.2
67.29479	7.9
69.0316	244.6
69.0698	1125.7
69.10258	11.0
69.22417	22.0
69.30843	35.4
70.07511	256.6
71.04879	131.1
71.08613	627.9
71.12337	18.0
71.38169	9.1
75.0983	116.3
79.05317	166.2
80.05996	27.0
81.07002	1830.8
81.33145	46.3
82.07364	14.9
83.04684	153.6
83.08568	1407.3
83.12601	9.0
83.49386	39.3
85.03037	96.2
85.06261	309.3
85.10178	208.0
85.16723	15.1
86.03271	42.0
87.04428	346.5
87.08047	37.2
87.1822	11.8
89.03973	104.1
91.05504	224.5
92.05819	260.8
92.07836	32.2
92.10133	11.0
92.18004	14.3
93.07009	354.7
93.47691	8.0
95.08514	2105.4
95.19611	13.2
95.92417	68.0
97.06517	132.5
97.10139	1848.4
97.37037	23.1
97.40466	15.0
97.47266	71.0
99.04515	204.6
99.08076	349.1
100.11326	51.1
101.02404	152.2
101.05762	298.5
101.09386	5.2
101.26843	29.0
104.10628	452.4
104.35696	32.5
105.06913	200.0
105.10735	51.7
107.08502	273.0
107.12675	8.6
107.34104	30.0
109.10049	2458.2
110.10403	36.0
111.04381	773.8
111.07864	342.4
111.11566	490.4
113.02066	44.6
113.05925	404.4
113.09398	317.1
115.03849	569.0
115.07652	128.2
115.20334	25.9
115.31298	36.1
116.03524	81.7
117.05216	36.0
117.06857	43.0
118.07403	22.3
119.08594	743.7
119.60181	36.3
121.06561	174.5
121.1003	914.9
121.17384	5.0
122.47092	7.0
123.11625	1044.5
123.29615	5.0
125.05989	197.3
125.09777	193.5
125.13088	196.8
126.09807	113.4
127.07619	51.4
127.11263	161.1
127.37642	41.0
127.4831	89.5
129.05411	127.8
129.08987	135.8
129.12669	21.4
130.07219	137.2
131.08745	221.0
133.08142	71.6
133.10162	367.2
135.07805	183.9
135.11595	345.9
137.09242	74.5
137.13327	421.1
137.48314	15.1
138.13351	215.8
139.07199	59.8
139.10835	238.9
139.23798	16.0
139.48018	22.1
141.05151	60.9
141.0865	141.2
141.12621	918.1
141.17439	12.7
141.19395	8.0
141.51024	12.8
143.05023	101.7
145.09953	311.0
145.14186	11.7
146.10275	207.4
146.42329	18.0
147.0817	166.9
147.11575	849.2
147.16484	18.2
149.09608	1340.6
149.13455	165.8
151.11298	135.0
151.14816	66.1
151.75545	34.5
151.97879	111.8
152.23647	16.4
153.05801	81.6
153.09344	329.6
153.12695	101.3
153.45865	15.7
155.10498	892.1
155.50041	32.8
155.58885	28.3
157.1026	160.3
157.12045	113.3
159.11687	784.3
159.16533	27.2
159.29343	7.3
160.58139	37.5
161.09731	141.8
161.13312	779.4
161.18164	67.0
163.07446	171.2
163.11169	281.8
163.14716	475.0
164.14439	87.0
165.09085	372.3
165.12627	752.4
165.16367	394.7
165.21539	7.0
165.51788	24.8
167.10727	376.2
167.14577	87.1
167.31552	133.7
168.048	43.3
169.12262	173.3
171.06177	75.8
171.10402	305.8
171.15472	11.1
172.10178	43.3
173.08894	53.1
173.13225	376.7
175.11731	22.0
175.14699	686.2
175.20894	10.2
176.20032	28.1
177.11664	102.3
177.1642	461.7
177.46288	34.6
177.8093	8.4
178.02742	43.5
178.16806	193.1
179.14444	988.1
179.17792	155.1
180.14569	97.3
181.09091	155.0
181.12129	457.2
181.15881	397.8
183.1691	47.5
183.92346	186.1
183.96088	16.1
184.07379	776.4
185.12802	94.3
185.27898	17.5
185.48729	13.0
185.63889	11.0
186.15591	171.2
186.1842	27.3
187.11115	92.0
187.14749	777.4
187.19762	12.1
187.21811	8.0
187.35324	5.0
187.77708	17.0
188.14857	183.9
189.11928	48.5
189.16246	367.3
189.21429	9.1
189.67978	49.3
189.75046	38.0
189.86545	37.2
191.13747	118.1
191.17845	176.9
191.95879	40.3
192.18279	78.0
193.11859	59.1
193.15685	526.2
193.19037	69.2
195.13789	472.3
195.18755	22.0
197.13318	184.1
197.15466	150.6
199.14827	89.4
200.14708	135.0
200.18446	12.2
201.16647	66.5
201.75713	27.0
203.14621	207.0
205.15942	657.4
205.19351	197.8
205.96269	46.6
206.16296	74.8
207.13895	200.3
207.1736	93.8
208.18106	143.6
209.11194	140.0
210.14684	28.9
211.142	100.4
211.17033	291.3
213.16125	54.2
213.18916	30.8
214.1662	127.6
215.17802	78.9
216.43196	14.6
217.15416	159.2
217.19391	664.3
217.25098	17.4
218.12186	136.2
219.13374	73.5
219.17395	308.2
219.20941	136.5
219.77759	68.1
219.80785	10.4
220.14296	39.5
220.22025	25.1
221.15228	839.4
221.18973	318.6
221.2209	111.3
221.63748	17.1
223.16914	2365.2
223.27034	5.0
223.38477	70.0
223.42114	29.1
223.67442	52.8
223.70183	33.0
223.73819	44.4
223.77972	29.6
224.1716	189.3
224.28996	11.0
224.42018	42.0
225.12735	126.5
225.14703	131.9
225.1813	103.1
226.16473	113.8
227.13538	49.0
227.18034	148.5
227.23694	8.0
228.17471	75.4
229.15605	41.4
229.19617	128.2
230.16077	62.1
231.13824	240.1
231.17329	251.1
231.20682	86.0
233.15437	298.2
233.19421	195.2
233.22816	120.3
235.20271	43.5
235.23758	68.0
235.25885	16.1
235.34962	9.0
235.65085	6.1
236.17345	181.0
236.21758	12.1
237.14571	15.6
237.18102	406.1
237.81042	7.2
239.16364	1066.0
239.23674	71.2
239.5508	15.0
239.70128	22.2
240.03006	33.0
240.16042	339.1
240.17923	265.9
241.17841	639.1
242.6559	20.9
243.17136	62.7
243.20735	89.0
244.20921	156.1
245.18753	152.5
245.22636	846.0
245.28056	26.0
245.65761	39.0
246.22466	104.9
247.16743	331.1
247.23927	55.8
249.13246	67.9
249.18401	234.1
249.22008	153.6
251.18942	134.5
251.23318	121.8
251.82518	12.2
253.17735	201.6
253.25401	76.6
254.17842	108.5
254.89209	24.0
254.95422	50.2
255.18045	24.0
255.20934	166.5
255.23038	166.0
256.15652	104.5
256.19843	10.0
257.15067	78.0
257.1857	191.0
258.19974	24.8
259.16785	150.0
259.20706	162.1
259.22916	172.2
261.14331	178.0
261.18274	69.3
261.22034	650.2
261.2522	246.5
261.30405	6.1
261.38013	30.2
261.87347	20.8
262.22345	166.4
262.25204	51.1
263.00574	46.0
263.15881	50.6
263.19757	88.0
263.23407	109.8
263.28009	46.4
263.47421	12.0
264.24274	160.2
264.29315	9.0
265.14932	21.8
265.21277	164.5
265.25113	98.4
266.08896	52.4
266.21362	52.3
267.17297	12.4
267.2128	50.4
268.08887	21.6
271.49454	124.9
272.16974	50.1
272.24426	121.2
273.18869	94.0
273.20547	138.5
273.40494	32.9
274.25632	32.7
275.09189	42.5
275.19916	289.1
277.09708	27.1
277.17786	49.1
277.21396	425.0
277.26498	5.0
278.21518	109.5
279.16107	94.6
279.19659	22.2
279.23056	3519.0
279.32443	16.0
279.44296	5.6
280.23563	344.4
280.55951	91.2
280.94296	85.0
280.96738	73.2
281.00638	11.6
281.19009	121.9
281.2218	124.8
281.24509	288.1
281.30209	121.0
282.06931	106.2
282.24945	16.4
282.81668	41.0
285.18884	93.0
285.21796	207.1
286.19299	64.7
287.10693	121.0
287.16367	184.0
287.23837	30.1
287.27481	90.5
288.21088	60.0
288.75409	18.7
289.22012	55.6
291.15826	54.1
291.23096	269.3
291.75806	20.0
292.10864	63.0
292.21588	210.7
292.27087	10.4
293.21045	121.2
293.24753	315.7
293.69244	13.8
294.24521	103.1
294.28094	16.5
295.22223	406.4
295.83514	37.0
296.22314	38.3
297.07458	26.1
297.2059	152.3
297.23761	138.8
297.28842	41.5
297.42834	41.0
298.0784	97.1
298.18622	53.6
298.22324	58.8
299.30286	43.9
301.24731	65.9
301.27493	18.6
303.18344	39.1
303.23245	103.1
303.74988	31.5
304.23767	16.1
304.64554	72.5
305.11374	75.1
305.24277	287.0
305.6044	23.9
306.23679	28.0
307.23627	53.5
307.25827	49.6
308.23972	52.0
309.00592	31.1
309.1637	199.6
311.22897	93.0
312.20264	148.3
313.15326	83.5
313.19489	10.1
315.2684	37.7
316.22925	113.1
317.21124	118.5
317.28165	72.6
317.56766	10.0
318.28073	35.4
319.1853	122.9
319.26712	139.8
319.41397	7.8
320.23196	60.2
320.68622	30.0
321.21146	110.4
321.27188	48.4
321.46524	11.4
322.28671	155.6
323.26465	48.0
323.96417	26.1
324.04572	36.2
324.24103	188.0
325.24921	115.9
326.25284	50.0
327.25861	9.4
327.29935	257.2
328.23581	78.3
328.30896	115.7
329.24634	243.7
329.27936	324.9
330.19656	15.1
330.28308	178.0
330.31982	27.2
331.26477	37.1
331.30096	173.5
331.60727	26.4
332.17297	201.5
332.2612	12.7
332.30215	10.6
333.2735	359.1
335.2843	233.2
335.29816	179.6
336.16971	34.1
336.30362	45.3
337.17172	84.4
337.24008	125.3
337.25558	86.0
337.29507	66.1
338.23441	108.1
338.28989	7.2
339.24554	81.8
339.27014	172.4
341.24686	180.0
341.27808	156.1
341.686	26.7
342.2543	23.8
343.26398	734.5
343.29987	304.0
344.26645	112.4
344.30533	6.2
345.27698	521.0
345.84521	64.8
346.20392	32.0
347.23325	139.1
347.29288	430.8
347.44632	18.3
347.72531	51.7
348.17929	263.3
348.29578	356.2
348.94525	56.2
349.23541	123.9
349.28867	255.9
349.34537	15.5
349.75925	20.5
350.25928	29.3
350.7533	53.1
351.16391	106.1
351.25974	258.7
352.06387	30.0
352.16077	91.8
352.8299	102.6
353.21976	10.1
353.28427	91.6
354.15869	69.2
354.28986	87.4
355.26227	758.2
355.34964	16.0
355.48474	25.2
356.01843	41.7
356.26776	340.0
356.54971	9.1
357.24081	33.8
357.28082	376.9
358.18463	30.4
358.24438	79.4
358.28003	437.6
358.36237	6.0
359.28671	408.3
360.29446	179.3
361.27209	328.3
361.30219	167.0
361.90259	55.5
362.03857	19.1
363.25015	16.1
363.27994	200.2
363.31485	219.2
364.28629	39.6
364.96368	87.1
365.30899	269.3
367.21823	35.3
367.25903	249.4
367.50909	14.3
369.1749	22.7
369.27866	255.3
369.30429	169.9
369.50302	18.5
369.92868	47.0
370.05496	21.3
370.07922	13.6
370.2851	145.4
371.2475	39.1
371.29492	495.7
372.02179	28.2
372.30017	79.1
372.33624	91.2
372.54184	7.1
373.27524	418.5
373.30585	299.3
373.35541	106.1
373.46909	10.4
373.77289	110.2
373.85129	15.6
374.0538	23.0
375.24628	62.7
375.28497	397.4
375.32156	151.4
375.34698	70.2
376.24469	44.5
376.28986	22.5
376.32529	142.2
377.28259	177.1
377.34409	74.7
377.75278	22.6
379.13492	112.5
379.22321	5.0
379.24802	113.8
379.27625	257.3
381.27289	178.7
381.30502	144.0
382.20895	25.0
383.29254	180.3
383.33279	114.7
384.29874	90.0
385.27429	39.0
385.30728	79.5
385.71783	37.3
386.89444	100.1
387.16742	40.1
387.29126	116.1
387.32376	273.8
387.36029	144.8
387.3833	55.4
388.29068	60.6
388.36578	8.2
388.84119	180.2
389.30292	367.4
389.34125	1037.7
389.51627	20.8
390.09851	61.9
390.27328	13.2
390.34396	1414.3
390.41827	5.1
391.13351	25.6
391.2345	67.2
391.28336	841.9
391.35812	360.3
392.28586	85.3
392.31888	174.2
392.35941	229.7
393.26291	177.2
393.29733	237.8
393.56409	31.2
393.69492	16.0
394.25974	113.2
394.27747	80.9
394.39944	79.1
395.2847	227.5
396.03085	12.0
396.29712	46.6
397.30667	38.7
397.41074	58.4
398.31006	134.8
398.35275	29.0
399.2937	41.3
399.32782	259.9
399.39166	147.2
399.44302	14.2
401.34305	81.6
402.31186	58.0
403.28815	186.6
403.3555	436.0
403.93854	10.0
404.27609	60.0
404.32425	154.9
404.35449	299.0
404.41913	17.3
405.29742	435.6
405.32776	207.0
405.36456	311.1
405.84906	25.0
406.30029	307.0
406.37482	519.0
406.44455	9.0
406.82324	11.0
407.05762	50.7
407.28275	305.8
407.34641	498.8
408.24927	28.7
408.29053	18.0
408.32565	23.0
408.54391	30.8
409.29703	117.8
410.03714	125.8
410.30157	39.3
413.3327	117.1
413.39377	8.1
414.23737	88.5
415.36472	43.0
417.33676	92.1
418.38058	68.3
419.3118	145.1
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420.31015	315.0
421.29587	199.6
421.36057	126.1
422.33643	27.0
423.35492	203.7
423.58804	15.5
424.31177	36.3
425.24353	41.7
426.2395	89.5
427.32501	19.3
430.35696	57.1
431.24939	74.3
431.31708	48.2
432.52396	17.5
433.3479	248.6
433.42465	15.2
435.3114	95.3
435.33597	63.4
437.33859	82.1
438.37775	242.2
438.43835	12.0
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441.36868	464.7
442.2403	30.8
447.32278	27.2
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455.66885	7.6
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465.26895	5.2
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470.24875	95.2
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473.39395	570.6
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474.03525	70.7
474.39337	87.0
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477.36563	39.2
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479.41641	43.5
480.30173	53.2
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483.38403	1372.5
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484.07379	66.8
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485.14487	32.2
485.39645	941.4
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486.63898	6.0
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487.4761	5.0
488.38248	24.1
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490.306	72.0
491.3494	73.4
491.40012	115.8
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519.90826	21.7
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521.4093	72.9
525.37048	22.7
528.2276	21.1
537.01538	28.0
537.30768	336.2
537.41125	3134.3
537.46771	863.9
537.6037	72.0
537.74213	31.9
538.03711	13.8
538.18134	107.3
538.23047	76.4
538.26508	76.0
538.40851	739.2
538.47614	81.3
538.66077	29.1
538.85565	58.8
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560.36829	41.1
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577.39069	99.5
581.24225	10.9
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649.42249	13.9
663.1225	32.9
694.25446	54.3
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796.4201	27.2
819.54431	61.3
891.6095	32.7
901.4104	23.0
1028.82202	34.5
1180.96448	68.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009J1R
PEPMASS=538.386629
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 103.0761; sirius atomic difference: 1C, 14H, 1N, 2O, 1P) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009J1R
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009J1R
SCANS=3434
ADDUCT=[M+H]+
EXACTMASS=537.379328651692
FORMULA=N/A
SPLASH=splash10-0019-0210090000-312827c172634e7d7ba2
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=SCIEX
INSTRUMENT_MODEL=TripleTOF 5600
IONIZATION=ESI
CHROMATOGRAPHY=LC
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223.1088	0.0
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282.24948	0.0
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295.08618	0.0
295.14191	0.1
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329.28665	0.2
347.18555	0.0
347.21738	0.1
347.22556	0.1
347.24469	0.0
347.29327	0.2
347.31174	0.1
383.32327	0.1
428.35233	0.1
461.30289	0.0
472.96408	0.2
520.36865	0.3
533.10162	0.1
533.31659	0.0
533.34595	0.3
533.36316	0.2
533.43268	3.4
538.24194	0.0
538.38977	5.9
538.43628	0.1
538.46777	0.1
538.48157	0.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009J1S
PEPMASS=538.387225
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 103.0767; sirius atomic difference: 1C, 14H, 1N, 2O, 1P) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009J1S
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009J1S
SCANS=3435
ADDUCT=[M+H]+
EXACTMASS=537.37992539279
FORMULA=N/A
SPLASH=splash10-0019-0609282000-efa3e66ae07a01b17fab
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=SCIEX
INSTRUMENT_MODEL=TripleTOF 5600
IONIZATION=ESI
CHROMATOGRAPHY=LC
59.062	0.1
86.09856	0.0
104.10715	0.1
147.06387	0.1
149.09325	0.0
153.06619	0.0
155.08269	0.0
176.10898	0.0
181.02292	0.0
184.073	2.3
184.85522	0.0
185.10138	0.1
186.13531	0.0
192.8947	0.1
193.11125	0.0
195.03606	0.5
196.53313	0.0
200.10576	0.0
210.12428	0.0
215.18237	0.0
226.9057	0.0
255.08621	0.0
268.94925	0.2
287.2085	0.1
294.31842	0.1
305.29462	0.7
305.3176	0.1
310.9968	0.3
311.27039	0.1
323.30664	0.5
329.00839	0.3
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338.1976	0.1
343.24365	0.0
347.29422	0.3
353.04956	0.2
367.28445	0.1
371.05606	0.9
371.22971	0.2
371.29086	0.1
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391.28049	0.0
392.28717	0.1
397.28705	0.1
426.26578	0.1
426.31567	0.1
426.35632	0.9
461.30566	0.0
478.255	0.1
520.36426	0.1
520.38391	0.1
538.21216	0.2
538.31134	0.1
538.3855	3.3
650.48175	0.2
668.44476	0.1
668.48566	0.8
668.53595	0.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009J1T
PEPMASS=539.428353
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=36.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 104.1179; sirius atomic difference: 6C, 16H, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009J1T
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009J1T
SCANS=3436
ADDUCT=[M+H]+
EXACTMASS=538.42105286
FORMULA=N/A
SPLASH=splash10-0fkc-0566490000-2964ec7a679d3fe07635
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
81.07033	66.0
83.06799	29.0
85.10265	40.0
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109.10084	26.0
113.05791	27.0
123.1096	43.0
127.11029	33.0
127.14716	38.0
129.0524	41.0
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131.05986	43.0
137.13383	19.0
142.76573	22.0
147.11615	30.0
149.09438	30.0
149.132	36.0
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158.96059	27.0
163.14612	52.0
165.13208	45.0
169.1198	30.0
171.11307	53.0
174.13385	29.0
175.14832	24.0
177.16103	68.0
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179.08046	46.0
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183.12517	47.0
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189.11104	35.0
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224.17114	52.0
225.18289	32.0
227.1602	40.0
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233.22945	17.0
235.04616	26.0
235.13875	37.0
235.17201	35.0
235.20096	24.0
237.18449	43.0
239.15359	33.0
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240.16782	22.0
241.18375	30.0
243.17525	30.0
245.18631	33.0
245.22417	141.0
249.18259	39.0
250.15323	17.0
256.24707	35.0
260.24548	21.0
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263.22937	33.0
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273.22125	33.0
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277.2142	52.0
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315.30972	30.0
318.46591	23.0
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325.29407	33.0
328.32892	22.0
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335.3027	20.0
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343.28909	25.0
343.76096	28.0
344.16528	35.0
345.27844	74.0
346.28271	27.0
347.2995	82.0
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357.34445	27.0
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360.30621	28.0
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361.27039	62.0
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375.35773	21.0
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405.3652	102.0
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438.32526	39.0
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446.70987	17.0
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457.32657	44.0
457.40256	70.0
458.40442	45.0
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467.39185	92.0
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484.39038	48.0
485.3548	23.0
485.39682	71.0
486.40433	72.0
487.41162	18.0
487.73557	32.0
489.39423	23.0
490.43301	28.0
501.27805	20.0
503.36234	18.0
503.41019	218.0
504.40552	115.0
505.41238	89.0
520.40656	22.0
521.42029	315.0
522.3064	26.0
522.42291	249.0
523.42395	51.0
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536.33801	31.0
537.32349	20.0
537.40887	86.0
537.44708	68.0
538.3222	23.0
538.37195	16.0
538.40607	24.0
539.36438	99.0
539.43536	19.0
540.40082	31.0
540.53461	126.0
541.08948	17.0
541.38385	222.0
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542.38702	27.0
543.31396	29.0
543.36877	21.0
543.39648	39.0
897.53741	30.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009J1U
PEPMASS=539.428318
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=36.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 104.1178; sirius atomic difference: 2C, 12H, 6N, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009J1U
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009J1U
SCANS=3437
ADDUCT=[M+H]+
EXACTMASS=538.42101797
FORMULA=N/A
SPLASH=splash10-0fdo-0466390000-cb062f1f2c054107e6f8
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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101.06271	48.0
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111.04373	30.0
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121.10117	35.0
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129.05359	65.0
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130.058	42.0
130.10115	38.0
132.07919	21.0
132.18613	21.0
133.08884	35.0
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153.08502	41.0
157.08955	33.0
163.14653	28.0
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183.13802	58.0
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538.29242	32.0
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539.36615	76.0
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540.54138	148.0
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542.534	32.0
542.62909	24.0
543.24713	34.0
543.36011	24.0
543.39099	21.0
546.33466	25.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009J1V
PEPMASS=539.428355
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=36.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 104.1179; sirius atomic difference: 2C, 12H, 6N, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009J1V
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009J1V
SCANS=3438
ADDUCT=[M+H]+
EXACTMASS=538.42105523
FORMULA=N/A
SPLASH=splash10-0fki-0354390000-0378096e762c38b3230d
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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149.13316	25.0
152.11223	19.0
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165.1653	18.0
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176.1588	44.0
179.1454	59.0
181.11691	52.0
181.15831	22.0
185.13129	33.0
189.16557	44.0
193.15605	30.0
195.13649	44.0
195.17616	26.0
197.15247	25.0
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224.14964	24.0
224.17279	56.0
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233.22707	59.0
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393.38193	38.0
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488.3978	24.0
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497.25824	29.0
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501.28543	53.0
501.39719	100.0
502.37878	21.0
503.41034	431.0
504.41263	171.0
505.27618	23.0
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505.45212	37.0
519.32922	41.0
519.38953	22.0
519.63788	25.0
520.45258	17.0
521.29584	25.0
521.42285	661.0
522.19659	17.0
522.42529	244.0
523.33978	20.0
523.42712	66.0
536.38568	44.0
536.60718	36.0
537.34802	59.0
537.41272	511.0
537.5141	30.0
538.4176	138.0
538.53369	21.0
539.37256	77.0
539.4184	39.0
540.36542	28.0
540.42126	17.0
540.45825	21.0
540.52875	126.0
541.39294	269.0
541.54108	41.0
542.38165	31.0
542.4118	49.0
543.39331	83.0
543.44305	22.0
579.33972	37.0
664.43915	25.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009J1W
PEPMASS=539.428727
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=36.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 104.1182; sirius atomic difference: 2C, 12H, 6N, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009J1W
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009J1W
SCANS=3439
ADDUCT=[M+H]+
EXACTMASS=538.42142697
FORMULA=N/A
SPLASH=splash10-000f-0234290000-3cb91407d366decd63e0
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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116.11304	31.0
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125.1301	32.0
141.12888	28.0
153.08847	34.0
157.10135	26.0
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159.99651	20.0
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172.11749	31.0
185.12746	28.0
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206.12132	34.0
213.16008	22.0
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256.26852	22.0
263.23206	59.0
265.11319	58.0
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503.05869	29.0
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503.40329	92.0
504.15857	27.0
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519.40686	116.0
519.45496	40.0
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536.39276	102.0
537.35785	18.0
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538.41589	31.0
538.59857	25.0
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539.42365	30.0
540.37396	27.0
540.55737	32.0
541.34778	29.0
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541.51868	28.0
542.25879	21.0
542.36243	30.0
542.38751	31.0
543.31146	17.0
543.4231	29.0
583.24731	18.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009J1X
PEPMASS=539.431257
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 104.1208; sirius atomic difference: 6C, 16H, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009J1X
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009J1X
SCANS=3440
ADDUCT=[M+H]+
EXACTMASS=538.423957195849
FORMULA=N/A
SPLASH=splash10-0ku2-6911000000-0c47cd23d51862fee13a
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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53.03897	1100.2
55.05471	31752.9
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64.97774	5033.2
67.05454	34558.6
68.05802	1818.0
68.0742	1168.2
69.07018	43936.7
71.04949	2896.1
71.08582	15781.8
78.24353	1257.2
79.05436	10904.0
81.06763	3199.6
81.07001	49553.6
83.0492	17004.6
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84.08901	1339.7
85.06496	6456.1
85.10126	8312.1
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91.0542	6769.4
91.88857	2831.5
93.0699	23534.9
95.04899	1502.6
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97.06484	8684.8
97.10121	40515.0
98.10457	2909.7
99.04409	3515.1
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101.05978	50007.0
102.06303	3812.8
103.68475	1291.1
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107.08553	16796.3
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109.06481	1549.4
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111.04417	43593.8
111.08057	4735.9
111.11691	20141.8
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112.40556	1373.4
113.05987	8413.2
113.09625	1459.3
117.06998	3927.3
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120.08912	1551.3
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333.27878	1877.6
335.29465	1589.2
343.26297	17922.6
343.29672	1952.4
344.26614	5731.8
345.28043	2572.3
347.29413	4529.4
348.92114	1403.6
357.12497	1367.8
357.27881	1684.1
357.35272	2559.2
361.27426	4270.0
362.27628	1986.2
371.29507	2675.6
373.30975	3706.9
375.36218	5443.6
376.36523	1521.9
379.28488	4083.8
380.28619	2051.9
389.30453	2390.8
391.35663	15411.7
392.36057	4048.0
405.3728	4590.1
406.37457	2679.9
457.4032	2816.9
463.86902	1698.6
467.38828	5394.6
468.39108	2631.9
485.39746	6316.1
486.401	1938.6
503.41068	7308.6
504.41373	2789.0
521.42212	4672.7
522.42529	1919.4
539.3692	4467.9
540.3725	2295.5
541.38708	8061.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009J1Y
PEPMASS=539.429152
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=36.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 104.1187) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009J1Y
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009J1Y
SCANS=3441
ADDUCT=[M+H]+
EXACTMASS=538.42185227
FORMULA=N/A
SPLASH=splash10-007c-0334290000-3d8728edb2050ade12a8
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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95.08621	123.0
101.05905	33.0
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109.10651	34.0
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117.05327	24.0
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123.08115	83.0
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BEGIN IONS
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556.97235	18.0
559.83179	17.0
597.5705	37.0
658.22931	63.0
669.24695	37.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009J22
PEPMASS=539.42951
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=36.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 104.119; sirius atomic difference: 6C, 16H, 1O; buddy atomic difference: 6C, 16H, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009J22
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009J22
SCANS=3445
ADDUCT=[M+H]+
EXACTMASS=538.42221009
FORMULA=N/A
SPLASH=splash10-0079-0445390000-bebfe37dc839458302eb
MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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606.41315	40.0
END IONS

BEGIN IONS
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PEPMASS=539.430833
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=36.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 104.1203; sirius atomic difference: 6C, 16H, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009J23
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009J23
SCANS=3446
ADDUCT=[M+H]+
EXACTMASS=538.42353288
FORMULA=N/A
SPLASH=splash10-0fk9-1857390000-d03de4513f0baad331e8
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009J24
PEPMASS=539.429709
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=36.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 104.1192; sirius atomic difference: 2C, 12H, 6N, -1O; buddy atomic difference: 6C, 16H, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009J24
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009J24
SCANS=3447
ADDUCT=[M+H]+
EXACTMASS=538.42240904
FORMULA=N/A
SPLASH=splash10-000l-0447390000-03b5718ddb0be718ef26
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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595.34601	25.0
880.91797	17.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009J25
PEPMASS=539.429881
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=36.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 104.1194; sirius atomic difference: 2C, 12H, 6N, -1O; buddy atomic difference: 6C, 16H, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009J25
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009J25
SCANS=3448
ADDUCT=[M+H]+
EXACTMASS=538.42258107
FORMULA=N/A
SPLASH=splash10-006x-0477390000-ecaaf0dc3a29d448b896
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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540.93042	16.0
541.26624	29.0
541.38623	153.0
541.51587	21.0
541.86365	22.0
542.39923	67.0
543.3457	26.0
543.40417	169.0
544.38281	30.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009J26
PEPMASS=539.429818
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=36.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 104.1193; sirius atomic difference: 2C, 12H, 6N, -1O; buddy atomic difference: 6C, 16H, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009J26
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009J26
SCANS=3449
ADDUCT=[M+H]+
EXACTMASS=538.4225184000001
FORMULA=N/A
SPLASH=splash10-007c-0354390000-d8db5701c03a21fd708c
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
111.04453	31.0
113.05492	32.0
122.02888	84.0
123.12007	43.0
125.13144	32.0
139.95665	34.0
141.09392	32.0
147.11813	40.0
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157.13147	26.0
159.11742	19.0
163.14555	67.0
165.13148	36.0
171.04076	21.0
172.1048	23.0
172.1862	24.0
175.14806	28.0
191.14735	39.0
195.06744	16.0
200.32338	22.0
201.12888	38.0
203.18184	24.0
205.18127	29.0
206.20728	23.0
207.1772	34.0
209.13606	32.0
211.16899	38.0
214.09471	21.0
221.14856	26.0
222.15698	40.0
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233.21637	22.0
236.24474	70.0
241.18994	28.0
245.08386	38.0
251.20549	41.0
256.16803	38.0
257.18573	23.0
261.26459	40.0
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265.56885	35.0
273.19418	32.0
273.22672	28.0
277.20093	32.0
279.22632	67.0
279.24866	50.0
281.29144	16.0
285.30093	21.0
293.24429	70.0
295.22809	23.0
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300.30899	32.0
307.26297	31.0
311.30777	20.0
313.25586	28.0
314.24713	33.0
321.27933	28.0
328.26288	40.0
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337.25052	18.0
338.96152	23.0
339.24393	36.0
341.25671	25.0
341.28223	26.0
345.27637	88.0
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351.15494	28.0
355.30679	16.0
357.34903	29.0
361.27621	42.0
361.35391	17.0
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373.28256	34.0
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377.33432	23.0
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387.2952	32.0
389.31461	29.0
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433.36227	36.0
438.32935	36.0
442.82254	28.0
444.34094	35.0
445.32324	38.0
465.22287	42.0
467.37009	69.0
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479.2804	24.0
482.34921	20.0
485.39444	61.0
486.39594	20.0
487.39825	36.0
495.34991	32.0
501.39182	56.0
502.39447	25.0
503.35168	19.0
503.41052	58.0
508.12506	25.0
519.35333	35.0
519.41217	72.0
520.40271	33.0
520.76855	21.0
521.42133	248.0
522.42548	69.0
522.9826	33.0
536.20691	20.0
536.32489	24.0
536.36993	33.0
536.40271	40.0
536.57495	31.0
537.22412	18.0
537.35083	79.0
537.41351	97.0
537.63013	18.0
538.30548	23.0
538.40924	26.0
538.53857	16.0
539.29889	16.0
539.37189	107.0
539.43817	29.0
540.30542	22.0
540.37433	100.0
540.41998	33.0
540.47736	22.0
540.54327	46.0
541.25458	24.0
541.39069	158.0
542.40051	32.0
543.31714	33.0
543.39948	37.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009J27
PEPMASS=539.429951
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=36.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 104.1195; sirius atomic difference: 2C, 12H, 6N, -1O; buddy atomic difference: 6C, 16H, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009J27
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009J27
SCANS=3450
ADDUCT=[M+H]+
EXACTMASS=538.42265122
FORMULA=N/A
SPLASH=splash10-000l-0234290000-aa8debdde2b72e973029
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
93.07136	40.0
97.10396	65.0
111.04815	49.0
111.11686	82.0
113.098	28.0
125.0671	26.0
125.13181	40.0
129.05414	20.0
130.0554	27.0
133.09901	39.0
135.1189	28.0
139.10944	68.0
145.04245	30.0
147.06662	19.0
149.09822	30.0
153.12727	33.0
157.12544	23.0
161.13496	32.0
165.16069	35.0
170.06003	36.0
175.1506	23.0
177.16321	18.0
181.12204	24.0
182.16345	37.0
185.13564	37.0
191.14009	24.0
192.62132	19.0
201.04012	28.0
201.12651	30.0
205.13556	20.0
205.16223	33.0
205.19672	62.0
206.19507	25.0
207.05977	32.0
207.20174	21.0
209.15468	25.0
218.16365	36.0
221.15471	30.0
223.17	25.0
225.14462	23.0
231.02481	40.0
235.20255	27.0
236.20279	42.0
237.14566	25.0
238.96387	29.0
249.14832	22.0
249.18605	24.0
251.21198	41.0
252.36237	44.0
255.20764	34.0
264.24548	22.0
265.05023	22.0
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273.19406	44.0
274.25406	40.0
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277.06876	22.0
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282.27646	60.0
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307.26511	30.0
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332.0387	28.0
335.15408	32.0
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399.29852	21.0
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503.40915	121.0
504.41245	98.0
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520.35345	26.0
520.41962	44.0
520.5177	23.0
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521.41443	315.0
522.41077	81.0
523.42517	38.0
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526.19342	34.0
535.39722	25.0
536.39691	371.0
536.60162	17.0
536.9306	18.0
537.30377	20.0
537.42395	154.0
537.54047	21.0
538.36542	55.0
538.41064	111.0
538.59082	25.0
539.02625	29.0
539.31226	32.0
539.36682	220.0
539.43616	16.0
540.2807	27.0
540.37482	107.0
540.44696	31.0
540.526	73.0
541.32825	24.0
541.38812	307.0
541.48749	24.0
541.75342	23.0
542.38409	112.0
543.33301	31.0
543.41559	47.0
544.38293	25.0
560.31128	33.0
575.37109	30.0
595.34485	28.0
793.32922	18.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009J28
PEPMASS=539.42999
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=36.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 104.1195; sirius atomic difference: 2C, 12H, 6N, -1O; buddy atomic difference: 6C, 16H, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009J28
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009J28
SCANS=3451
ADDUCT=[M+H]+
EXACTMASS=538.42269032
FORMULA=N/A
SPLASH=splash10-0fdx-0234290000-851ebef01cabfe7b566c
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
77.07253	42.0
121.07961	29.0
123.10226	28.0
129.05858	29.0
129.07132	29.0
137.13272	66.0
139.11284	35.0
141.12454	24.0
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144.09459	29.0
161.0244	26.0
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165.12802	43.0
175.14845	35.0
177.17242	31.0
184.009	34.0
190.16042	33.0
193.19907	40.0
194.16022	32.0
196.1468	25.0
197.12941	22.0
203.17639	35.0
206.15453	24.0
207.16785	26.0
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215.13255	37.0
218.16255	20.0
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500.3515	20.0
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501.3605	19.0
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502.21106	20.0
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536.38684	34.0
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537.41656	217.0
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540.3692	54.0
540.53369	29.0
540.61823	43.0
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542.34052	39.0
542.39124	28.0
543.34558	26.0
543.37488	38.0
557.28485	24.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009J29
PEPMASS=539.429944
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=36.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 104.1194; buddy atomic difference: 6C, 16H, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009J29
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009J29
SCANS=3452
ADDUCT=[M+H]+
EXACTMASS=538.4226439
FORMULA=N/A
SPLASH=splash10-0006-0334190000-122394aa5e1deb5b5e1a
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
83.08284	55.0
86.86137	19.0
95.08298	34.0
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101.05535	16.0
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107.08053	25.0
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113.05657	48.0
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121.10165	31.0
123.07796	76.0
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125.13477	72.0
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187.35269	26.0
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542.39294	276.0
542.52936	17.0
543.29968	18.0
543.39972	577.0
544.36963	16.0
544.41437	83.0
544.6239	21.0
547.7453	19.0
1190.79358	18.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009J2A
PEPMASS=539.429935
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=36.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 104.1194; sirius atomic difference: 6C, 16H, 1O; buddy atomic difference: 6C, 16H, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009J2A
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009J2A
SCANS=3453
ADDUCT=[M+H]+
EXACTMASS=538.42263541
FORMULA=N/A
SPLASH=splash10-0uki-0445290000-a203fd5d3c042f4963a9
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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94.03765	40.0
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536.57263	20.0
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537.34009	45.0
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540.52649	19.0
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544.18243	31.0
544.32599	25.0
549.30939	24.0
626.85132	24.0
831.10358	38.0
889.30084	30.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009J2B
PEPMASS=539.430044
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=36.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 104.1195; sirius atomic difference: 6C, 16H, 1O; buddy atomic difference: 6C, 16H, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009J2B
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009J2B
SCANS=3454
ADDUCT=[M+H]+
EXACTMASS=538.42274429
FORMULA=N/A
SPLASH=splash10-0fdx-0345290000-4eddc6aa6cd693efa4d1
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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93.06779	22.0
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117.05391	75.0
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136.11627	35.0
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522.42371	204.0
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536.36469	32.0
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537.29291	28.0
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538.24988	26.0
538.28955	16.0
538.41925	116.0
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539.36719	71.0
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540.29834	36.0
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540.52789	72.0
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542.31287	28.0
542.40369	109.0
543.40594	173.0
544.41199	25.0
545.29779	24.0
557.22076	35.0
797.39447	37.0
801.41705	28.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009J2C
PEPMASS=539.430109
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=36.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 104.1196; sirius atomic difference: 6C, 16H, 1O; buddy atomic difference: 6C, 16H, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009J2C
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009J2C
SCANS=3455
ADDUCT=[M+H]+
EXACTMASS=538.4228090400001
FORMULA=N/A
SPLASH=splash10-0fdx-0455290000-0160e089d66431c16751
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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BEGIN IONS
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DATACOLLECTOR=helenamrusso
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BEGIN IONS
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CHARGE=1
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FRAGMENTATION_METHOD=N/A
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LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009J2F
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009J2F
SCANS=3458
ADDUCT=[M+H]+
EXACTMASS=538.42293613
FORMULA=N/A
SPLASH=splash10-0fe0-0345390000-4dd5845072dc0a443e31
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009J2G
PEPMASS=539.430649
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=36.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 104.1201; sirius atomic difference: 6C, 16H, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009J2G
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009J2G
SCANS=3459
ADDUCT=[M+H]+
EXACTMASS=538.42334871
FORMULA=N/A
SPLASH=splash10-0fk9-2976280000-e3046d2024fef99407c9
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009J2H
PEPMASS=539.430305
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=36.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 104.1198; sirius atomic difference: 6C, 16H, 1O; buddy atomic difference: 6C, 16H, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009J2H
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009J2H
SCANS=3460
ADDUCT=[M+H]+
EXACTMASS=538.42300504
FORMULA=N/A
SPLASH=splash10-0006-0669480000-121ca1b90489b4b2bc87
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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543.40692	56.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009J2I
PEPMASS=539.430478
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=36.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 104.12; sirius atomic difference: 2C, 12H, 6N, -1O; buddy atomic difference: 6C, 16H, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009J2I
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009J2I
SCANS=3461
ADDUCT=[M+H]+
EXACTMASS=538.42317811
FORMULA=N/A
SPLASH=splash10-00dl-0455290000-2416b9b0ad5b9fd7d1a0
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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542.40869	60.0
543.38885	58.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009J2J
PEPMASS=539.430489
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=36.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 104.12; sirius atomic difference: 6C, 16H, 1O; buddy atomic difference: 6C, 16H, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009J2J
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009J2J
SCANS=3462
ADDUCT=[M+H]+
EXACTMASS=538.42318903
FORMULA=N/A
SPLASH=splash10-007c-0556290000-d34d611a7c7fc21a53ee
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009J2K
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SEQ=*..*
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
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INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
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USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009J2K
SCANS=3463
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INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009J2L
PEPMASS=539.430535
CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=36.0
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
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INCHI=N/A
INCHIAUX=N/A
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009J2M
PEPMASS=539.430612
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=36.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 104.1201; sirius atomic difference: 6C, 16H, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009J2M
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009J2M
SCANS=3465
ADDUCT=[M+H]+
EXACTMASS=538.4233120600001
FORMULA=N/A
SPLASH=splash10-0fk9-1566290000-42525b1677b05d68d961
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009J2N
PEPMASS=539.430673
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=36.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 104.1202; sirius atomic difference: 6C, 16H, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009J2N
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009J2N
SCANS=3466
ADDUCT=[M+H]+
EXACTMASS=538.42337253
FORMULA=N/A
SPLASH=splash10-0fdx-0545390000-00e5ebe804ca4cc95b39
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009J2O
PEPMASS=539.430637
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=36.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 104.1201; sirius atomic difference: 2C, 12H, 6N, -1O; buddy atomic difference: 6C, 16H, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009J2O
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009J2O
SCANS=3467
ADDUCT=[M+H]+
EXACTMASS=538.4233366
FORMULA=N/A
SPLASH=splash10-0006-0236390000-b5bd5ac044644eddb498
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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686.36292	23.0
END IONS

BEGIN IONS
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CHARGE=1
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FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=36.0
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FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 104.1203; sirius atomic difference: 2C, 12H, 6N, -1O; buddy atomic difference: 6C, 16H, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
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SPECTRUMID=GNPS2LIB00000009J2P
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009J2P
SCANS=3468
ADDUCT=[M+H]+
EXACTMASS=538.42351063
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MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009J2Q
PEPMASS=539.430884
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=36.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 104.1204; sirius atomic difference: 6C, 16H, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009J2Q
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009J2Q
SCANS=3469
ADDUCT=[M+H]+
EXACTMASS=538.4235840700001
FORMULA=N/A
SPLASH=splash10-0fe3-0545390000-8dd201c867320c2d69be
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009J2R
PEPMASS=539.43093
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=36.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 104.1204; sirius atomic difference: 6C, 16H, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009J2R
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009J2R
SCANS=3470
ADDUCT=[M+H]+
EXACTMASS=538.42363042
FORMULA=N/A
SPLASH=splash10-0fdo-0556290000-3c07926b18eeb10a597c
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009J2S
PEPMASS=539.430972
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=36.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 104.1205; sirius atomic difference: 6C, 16H, 1O; buddy atomic difference: 6C, 16H, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
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SPECTRUMID=GNPS2LIB00000009J2S
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009J2S
SCANS=3471
ADDUCT=[M+H]+
EXACTMASS=538.42367187
FORMULA=N/A
SPLASH=splash10-0fkc-0367390000-0212260d20fe21efe3f0
MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009J2T
PEPMASS=539.430999
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=36.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 104.1205; sirius atomic difference: 6C, 16H, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009J2T
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009J2T
SCANS=3472
ADDUCT=[M+H]+
EXACTMASS=538.42369865
FORMULA=N/A
SPLASH=splash10-000f-0334290000-c647db554996de36b103
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
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END IONS

BEGIN IONS
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MSLEVEL=2
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DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
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USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009J2U
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009J2V
PEPMASS=539.431036
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=36.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 104.1205; sirius atomic difference: 6C, 16H, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
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SPECTRUMID=GNPS2LIB00000009J2V
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009J2V
SCANS=3474
ADDUCT=[M+H]+
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INSTRUMENT_MODEL=maXis impact
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BEGIN IONS
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END IONS

BEGIN IONS
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BEGIN IONS
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DATACOLLECTOR=helenamrusso
SMILES=N/A
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BEGIN IONS
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
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INSTRUMENT_MODEL=maXis impact
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END IONS

BEGIN IONS
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END IONS

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END IONS

BEGIN IONS
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SMILES=N/A
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544.37213	23.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009J38
PEPMASS=539.431531
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=36.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 104.121; sirius atomic difference: 2C, 12H, 6N, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009J38
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009J38
SCANS=3487
ADDUCT=[M+H]+
EXACTMASS=538.42423051
FORMULA=N/A
SPLASH=splash10-0fkc-0667390000-2a56b68e9feb2e2cde17
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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576.16888	26.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009J39
PEPMASS=539.431501
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=36.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 104.121; sirius atomic difference: 6C, 16H, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009J39
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009J39
SCANS=3488
ADDUCT=[M+H]+
EXACTMASS=538.42420078
FORMULA=N/A
SPLASH=splash10-0fe0-0335390000-b20080e5b7163411fab5
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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586.39124	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009J3A
PEPMASS=539.431629
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=36.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 104.1211; sirius atomic difference: 2C, 12H, 6N, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
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SPECTRUMID=GNPS2LIB00000009J3A
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009J3A
SCANS=3489
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MS2_EXPLAINED_INTENSITY=N/A
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1290.98352	22.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009J3B
PEPMASS=539.431725
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 104.1212; sirius atomic difference: 6C, 16H, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
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SPECTRUMID=GNPS2LIB00000009J3B
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009J3B
SCANS=3490
ADDUCT=[M+H]+
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FORMULA=N/A
SPLASH=splash10-052o-1796150000-e51c7859825a29df9d8a
MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_MODEL=maXis impact
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009J3C
PEPMASS=539.431734
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=36.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 104.1212; sirius atomic difference: 6C, 16H, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009J3C
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009J3C
SCANS=3491
ADDUCT=[M+H]+
EXACTMASS=538.42443379
FORMULA=N/A
SPLASH=splash10-0076-0345390000-c3af3dcea55f76740ae4
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
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INSTRUMENT_MODEL=maXis impact
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009J3D
PEPMASS=539.431831
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=36.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
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USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009J3D
SCANS=3492
ADDUCT=[M+H]+
EXACTMASS=538.42453075
FORMULA=N/A
SPLASH=splash10-002o-0365490000-23254312f4a059c14fc5
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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BEGIN IONS
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END IONS

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472.0202	22.0
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486.39948	53.0
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502.34885	34.0
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505.41626	51.0
506.42126	37.0
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519.38989	74.0
520.40802	86.0
521.23395	32.0
521.27313	33.0
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522.32465	35.0
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537.01257	31.0
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537.35773	126.0
537.41345	639.0
538.3327	23.0
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539.38464	80.0
540.36694	87.0
540.55933	83.0
541.38635	314.0
541.52539	34.0
542.31598	25.0
542.37366	111.0
543.40076	72.0
543.48041	20.0
557.32092	25.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009J3M
PEPMASS=539.432557
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=36.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 104.1221; sirius atomic difference: 2C, 12H, 6N, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009J3M
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009J3M
SCANS=3501
ADDUCT=[M+H]+
EXACTMASS=538.42525713
FORMULA=N/A
SPLASH=splash10-0076-0364290000-b3fdd6161f0f78b83f1c
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
80.95012	46.0
93.07197	22.0
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117.06944	28.0
129.03549	38.0
129.05612	26.0
133.09929	34.0
149.12851	36.0
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176.62289	37.0
185.13098	34.0
194.15767	25.0
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263.18817	24.0
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279.22913	83.0
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308.26151	21.0
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325.25406	23.0
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333.27573	25.0
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384.32401	30.0
389.26715	21.0
389.33493	21.0
391.35468	36.0
392.35947	49.0
402.31354	29.0
405.70178	26.0
419.29846	22.0
420.35101	29.0
425.32147	24.0
437.90671	32.0
441.09052	18.0
455.33853	32.0
457.41318	37.0
467.39081	20.0
485.41129	33.0
486.41422	20.0
501.39346	36.0
502.41232	35.0
503.41199	105.0
504.41614	24.0
506.7063	22.0
519.24274	19.0
520.4306	18.0
521.42657	130.0
523.40613	31.0
523.44452	19.0
524.4212	22.0
536.46796	30.0
537.21979	32.0
537.30969	31.0
537.34412	73.0
537.40546	20.0
537.45117	24.0
539.36676	54.0
539.59857	19.0
540.53467	72.0
541.31995	95.0
541.36963	60.0
542.38751	57.0
542.70831	35.0
983.81238	27.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009J3N
PEPMASS=539.432549
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=36.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 104.122; sirius atomic difference: 6C, 16H, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009J3N
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009J3N
SCANS=3502
ADDUCT=[M+H]+
EXACTMASS=538.4252487
FORMULA=N/A
SPLASH=splash10-0fe3-0455290000-9536b1183a5b03b4ceab
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
83.04974	42.0
85.06326	26.0
93.07026	27.0
97.09933	39.0
98.10295	30.0
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115.10698	30.0
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121.09753	59.0
125.1338	35.0
126.13419	27.0
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129.05472	96.0
139.10973	50.0
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143.10158	34.0
143.1707	25.0
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147.0641	44.0
149.09592	52.0
150.08809	20.0
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151.14786	30.0
153.08813	24.0
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153.16991	24.0
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157.06606	24.0
157.08629	38.0
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181.15784	65.0
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201.164	50.0
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504.41232	155.0
505.28577	23.0
505.42532	115.0
506.43411	22.0
510.35764	16.0
513.73138	16.0
518.39191	28.0
519.40326	68.0
520.41486	136.0
521.33929	25.0
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523.40924	26.0
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540.53906	80.0
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542.28943	40.0
542.38361	82.0
542.47003	17.0
543.4281	36.0
544.41156	16.0
612.0423	26.0
844.02026	48.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009J3O
PEPMASS=539.432732
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=36.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 104.1222; sirius atomic difference: 2C, 12H, 6N, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009J3O
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009J3O
SCANS=3503
ADDUCT=[M+H]+
EXACTMASS=538.42543232
FORMULA=N/A
SPLASH=splash10-006x-0346190000-69a2b38fbb09515482d4
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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135.08026	34.0
161.77875	20.0
171.10333	33.0
175.02887	28.0
179.07968	30.0
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187.14899	22.0
191.01546	45.0
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542.2337	19.0
542.39874	19.0
559.6684	26.0
563.95825	20.0
685.37451	26.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009J3P
PEPMASS=539.432901
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=36.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 104.1224; buddy atomic difference: 6C, 16H, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009J3P
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009J3P
SCANS=3504
ADDUCT=[M+H]+
EXACTMASS=538.42560097
FORMULA=N/A
SPLASH=splash10-000f-0233390000-3520a9a69918a6a7f7a9
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
90.97955	41.0
101.05931	28.0
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484.4021	24.0
491.30212	18.0
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505.21381	27.0
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536.34241	21.0
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537.25818	37.0
537.35968	52.0
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538.42822	19.0
538.6051	20.0
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539.41754	39.0
540.39264	38.0
540.45905	33.0
540.53674	65.0
541.39203	53.0
541.54144	125.0
544.28754	19.0
559.30951	24.0
783.49335	26.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009J3Q
PEPMASS=539.43298
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=36.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 104.1225; sirius atomic difference: 6C, 16H, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009J3Q
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009J3Q
SCANS=3505
ADDUCT=[M+H]+
EXACTMASS=538.42568049
FORMULA=N/A
SPLASH=splash10-0fe3-0456390000-be04660abbfb0063558a
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
83.0878	72.0
85.70444	45.0
95.08276	33.0
97.10074	69.0
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101.05229	36.0
102.0624	56.0
109.09805	23.0
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113.061	53.0
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121.09831	50.0
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133.09969	33.0
134.02623	35.0
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137.12856	30.0
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153.08858	34.0
153.12881	41.0
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BEGIN IONS
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DATACOLLECTOR=helenamrusso
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009J3S
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DATACOLLECTOR=helenamrusso
SMILES=N/A
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END IONS

BEGIN IONS
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CHARGE=1
MSLEVEL=2
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SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
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USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009J3T
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MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_MODEL=maXis impact
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536.60608	22.0
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538.35321	43.0
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540.3681	34.0
540.46674	30.0
540.53955	19.0
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542.23444	22.0
542.38745	92.0
543.40527	188.0
544.4101	18.0
742.44092	23.0
795.03912	18.0
796.01831	33.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009J3U
PEPMASS=539.433356
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=36.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 104.1229; sirius atomic difference: 6C, 16H, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009J3U
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009J3U
SCANS=3509
ADDUCT=[M+H]+
EXACTMASS=538.42605618
FORMULA=N/A
SPLASH=splash10-0fkc-0344290000-74b7bdd87e370d4cdd9f
MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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544.38574	22.0
565.21448	18.0
595.27777	24.0
1220.90332	19.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009J3V
PEPMASS=539.433339
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 104.1228; sirius atomic difference: 6C, 16H, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009J3V
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009J3V
SCANS=3510
ADDUCT=[M+H]+
EXACTMASS=538.426039436849
FORMULA=N/A
SPLASH=splash10-0f7a-3879550000-e5e2def44e808039d9eb
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
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187.14633	700.5
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740.04065	69.1
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861.88434	18.0
END IONS

BEGIN IONS
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639.0777	18.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009J3X
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
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INCHIAUX=N/A
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USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009J3X
SCANS=3512
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FORMULA=N/A
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MS2_EXPLAINED_INTENSITY=N/A
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BEGIN IONS
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DATACOLLECTOR=helenamrusso
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542.36536	31.0
543.40161	68.0
555.36163	24.0
595.34167	30.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009J3Z
PEPMASS=539.435556
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=36.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 104.1251; sirius atomic difference: 4C, 14H, 3N; buddy atomic difference: 12C, 12H, 2N) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009J3Z
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009J3Z
SCANS=3514
ADDUCT=[M+H]+
EXACTMASS=538.42825638
FORMULA=N/A
SPLASH=splash10-0kml-1364590000-0bdf665741ea7ee1d393
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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539.38544	22.0
539.612	20.0
540.46887	41.0
540.52472	105.0
541.39044	31.0
541.47186	16.0
542.38666	50.0
544.34302	18.0
END IONS

BEGIN IONS
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PEPMASS=540.386414
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=24.0386
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 105.0759; sirius atomic difference: -1C, 11H, 3N, 4O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009J40
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009J40
SCANS=3515
ADDUCT=[M+H]+
EXACTMASS=539.37911357
FORMULA=N/A
SPLASH=splash10-0a4r-1951310000-4c205fffa930b8bf6288
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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442.38046	176.0
443.09152	152.0
443.34683	416.0
445.0101	112.0
450.3096	180.0
451.27213	328.0
452.07462	132.0
452.32825	152.0
452.36209	120.0
453.34396	892.0
453.98709	72.0
454.3353	972.0
455.3501	596.0
455.43683	248.0
456.3494	344.0
456.38336	288.0
457.36655	848.0
457.72632	84.0
458.36887	4444.0
458.42407	80.0
458.89664	132.0
459.30981	200.0
459.36975	2808.0
459.43494	412.0
460.22623	240.0
460.3414	348.0
460.98566	256.0
461.63464	144.0
462.38666	200.0
465.90277	244.0
468.29581	224.0
469.29007	156.0
469.34174	116.0
470.34317	224.0
470.37158	196.0
471.34393	1416.0
472.34644	936.0
472.41306	212.0
473.19977	72.0
474.35071	132.0
475.33405	128.0
475.66782	116.0
478.38138	116.0
480.39221	140.0
486.30899	540.0
487.3103	404.0
487.34818	908.0
488.32837	188.0
488.36118	488.0
488.89084	140.0
489.3559	5744.0
489.45801	184.0
490.36185	692.0
490.40402	188.0
490.5405	136.0
491.27603	164.0
497.32651	128.0
498.34665	156.0
504.34796	272.0
505.24435	152.0
505.34354	4476.0
506.35004	1692.0
506.40677	84.0
506.54919	140.0
509.0361	132.0
510.3735	76.0
521.9577	136.0
522.93915	148.0
523.21649	144.0
523.36548	2028.0
524.2583	72.0
524.34351	868.0
526.49097	168.0
528.63239	120.0
539.3031	108.0
539.34003	160.0
539.39783	308.0
540.08356	288.0
540.38794	6368.0
541.31891	1364.0
541.3999	1516.0
541.44354	820.0
545.49756	72.0
554.97742	96.0
562.99542	216.0
572.35431	152.0
575.74072	128.0
613.35468	108.0
630.71692	148.0
648.42786	124.0
650.71283	100.0
795.98682	88.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009J41
PEPMASS=540.463104
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 105.1526; buddy atomic difference: 6C, 19H, 1N) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009J41
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009J41
SCANS=3516
ADDUCT=[M+H]+
EXACTMASS=539.455804248047
FORMULA=N/A
SPLASH=splash10-066r-6984550000-4fb52f9e449e02cf57b3
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
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43.0544	139.8
43.13355	42.9
43.81886	24.3
57.0702	1093.4
57.09806	19.9
57.56305	27.3
60.08066	14.0
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69.07015	1486.0
71.04945	460.6
71.08527	970.7
71.12479	6.1
73.04581	147.0
74.0956	210.1
74.12228	7.1
81.06937	519.0
81.10384	22.8
82.06397	58.3
83.04806	244.3
83.05958	116.4
83.08503	1352.2
83.18635	24.5
85.02901	604.8
85.06196	93.5
85.10181	896.4
85.13799	19.4
85.22172	25.6
86.09603	34.9
87.04363	308.5
87.06271	68.8
93.07133	212.1
95.08495	384.5
96.08781	83.7
97.10126	1152.1
97.14326	32.4
97.15355	19.1
97.25664	29.2
99.07913	148.2
99.1156	176.0
101.02471	43.7
104.10605	190.4
104.12633	23.0
104.14399	14.1
105.06833	164.6
105.09404	12.0
107.08611	426.0
107.12514	11.2
108.07969	125.8
109.0999	186.9
110.1039	34.4
111.04278	97.0
111.07809	231.5
111.11597	416.5
111.16505	16.2
111.53162	23.5
114.43722	55.0
115.03913	1246.0
115.07784	73.6
116.03505	113.1
119.08573	58.2
121.06341	75.2
121.10168	252.6
123.11549	567.2
125.09089	115.3
125.13216	523.6
127.07292	192.0
127.14654	58.2
129.08965	328.5
129.25879	18.2
133.10017	165.8
135.11504	493.0
135.16429	7.2
137.09401	217.4
137.13229	480.7
137.15701	52.0
137.1813	16.2
139.11052	163.1
141.12344	67.7
143.1044	228.9
143.13985	17.5
144.10287	136.7
145.10146	76.7
147.11049	143.1
147.14725	9.1
149.09007	56.0
149.13293	366.0
151.1068	311.8
151.14691	419.5
151.19496	7.1
153.12486	165.9
155.10365	181.9
155.17973	77.6
155.20647	6.0
156.1832	111.1
157.12178	341.5
157.15779	20.1
159.11543	42.0
161.13252	282.1
161.18816	5.0
163.00002	13.1
163.14555	181.9
165.08977	136.1
165.13049	59.1
165.16486	327.3
165.89464	39.1
166.16438	115.2
166.20319	5.2
167.14207	385.2
167.17308	190.0
167.22009	9.2
171.13599	219.0
172.01936	29.1
175.14764	209.0
175.38704	43.7
176.14543	145.5
177.16443	110.8
177.44807	27.0
179.1442	280.4
181.15677	160.4
182.19521	20.1
183.17285	37.3
183.20338	64.2
184.2422	17.2
185.14821	41.8
185.18825	36.6
187.14824	127.0
187.17622	6.0
189.16156	194.9
190.08493	166.2
191.18033	134.1
193.15602	288.4
193.19188	103.8
193.21544	27.1
193.40341	97.1
195.13762	257.3
195.16821	170.2
195.21562	21.0
197.15561	124.2
197.18892	13.1
199.16589	337.4
201.16455	49.8
202.48199	41.9
205.15726	287.0
205.19238	73.8
209.18959	130.8
210.21538	20.0
213.18353	288.2
213.87569	50.4
215.18086	55.1
219.13632	52.2
221.153	153.3
221.21255	29.3
221.2291	27.6
223.12704	65.2
223.16638	463.0
223.20674	111.0
223.27928	16.4
224.16876	16.6
225.18294	726.4
225.46735	111.3
225.97095	18.8
226.17279	34.9
226.35065	14.0
227.20309	98.0
227.22984	40.1
229.12064	25.4
229.87608	34.5
231.20953	84.3
233.22151	132.6
235.20116	40.9
236.23128	103.8
237.16086	129.2
237.18672	331.1
238.23692	42.6
238.52161	21.8
239.0741	27.0
239.16212	31.0
239.19499	67.3
241.15204	113.2
241.17769	249.1
241.21257	122.4
243.20702	39.4
245.15051	98.1
245.22391	224.3
246.22034	129.6
247.24057	368.0
249.1833	104.5
249.21779	122.0
249.48624	42.1
250.24731	64.4
251.1991	237.3
251.23721	129.8
252.2019	117.1
252.27191	73.3
253.21115	142.0
253.27106	32.3
254.16359	45.1
255.1541	168.9
259.23383	22.8
261.1864	135.2
261.21512	37.3
261.25357	70.3
263.16809	112.1
263.23724	847.1
264.20181	54.7
264.22717	14.6
264.26794	1814.4
265.21976	25.0
265.26944	2308.1
265.34439	13.0
265.50323	31.3
265.57101	19.0
265.68594	8.7
266.03671	18.0
266.21741	20.1
266.24582	20.2
266.27521	889.7
266.53531	26.4
266.90216	36.2
266.96695	19.0
267.27524	117.3
267.48416	43.1
271.67383	6.0
273.21927	20.2
273.25375	10.0
274.24918	92.0
275.04446	14.0
275.24078	72.0
277.25452	117.5
277.28201	73.4
279.2308	106.3
279.26645	7.1
280.23703	88.2
281.22241	30.2
283.04813	102.7
283.25885	198.0
283.28299	177.0
283.33606	10.0
284.2919	108.2
284.31445	17.0
286.27017	92.0
287.27151	28.2
289.23257	59.6
289.2836	137.0
290.59949	48.1
291.22504	105.2
291.26337	84.8
293.24451	83.2
297.271	19.0
297.78833	15.1
301.28607	37.1
302.14938	110.2
302.22772	181.2
305.32181	188.8
307.22348	115.0
307.25589	224.3
309.74585	46.7
310.0448	41.9
314.05652	195.0
315.26505	36.0
316.23523	24.0
317.27765	72.7
317.30737	74.4
318.3103	15.0
318.98694	29.0
319.2973	158.2
321.23303	38.7
323.29428	158.3
325.24896	40.1
325.27182	30.1
325.63785	129.3
325.67493	11.0
329.28061	140.2
333.24243	106.0
333.27899	295.0
333.34897	12.5
335.25241	65.1
335.29596	191.0
338.33322	13.0
341.28003	76.7
343.25735	54.5
343.32413	36.4
345.27274	216.3
345.32202	53.2
347.29471	512.6
347.5032	18.0
349.31311	92.7
353.32327	97.7
355.33334	105.0
357.27118	152.9
358.28204	94.0
359.81882	111.1
361.2789	168.1
361.30804	289.3
361.32788	196.8
363.31635	53.1
364.31549	53.4
365.30682	143.0
369.35193	183.0
369.42426	6.1
371.29324	97.1
371.3252	103.2
372.28476	37.3
373.38022	263.3
373.43698	12.5
375.29303	238.3
375.32455	140.0
376.31546	52.8
377.34821	10.2
378.28809	72.2
379.32513	105.1
379.38959	6.1
385.38284	42.9
386.30658	186.4
387.35986	136.5
387.40408	65.8
389.29797	39.1
389.34677	80.5
391.34433	35.2
391.39313	726.1
391.63147	38.4
391.77789	24.7
392.1134	23.5
392.29428	23.0
392.39026	7.2
392.50784	16.3
392.59818	17.0
394.16309	36.6
395.24915	71.1
396.33551	85.9
396.96371	25.0
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400.35959	33.6
401.37665	65.7
403.35022	63.0
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403.87506	27.2
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407.31168	67.8
408.31024	23.8
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409.474	8.8
411.3718	13.4
415.35394	38.0
421.40833	100.7
423.39639	265.4
425.37	55.3
426.64941	17.3
427.39893	223.4
433.38397	24.1
434.28262	96.2
436.34949	88.1
436.83395	43.3
438.36469	21.4
440.34705	53.0
441.36261	67.2
441.40225	103.8
441.77762	8.3
443.37323	24.7
444.34763	14.0
445.40665	230.2
446.58655	73.3
451.35526	85.1
451.39072	318.2
452.39569	83.1
456.37503	24.2
459.35617	18.8
459.41708	633.8
459.74088	36.7
460.08051	64.3
460.36368	14.1
460.41138	46.5
463.41104	160.5
463.9053	29.1
466.24951	45.2
468.3085	43.8
469.40216	2108.6
470.16373	25.4
470.37128	43.4
470.40845	30.2
471.03882	23.5
476.30719	28.5
476.45755	131.2
476.5874	39.1
477.42294	47.2
481.4155	85.4
486.85324	48.0
487.41171	2208.0
487.5827	50.1
487.76663	15.0
487.88953	21.3
487.91418	38.2
488.06741	10.7
488.21921	49.2
488.26059	99.4
488.4118	61.2
488.4277	28.0
494.22726	102.2
496.38507	14.0
505.15561	71.8
505.31293	126.3
505.42426	3850.3
505.51501	49.0
505.55453	18.5
505.63672	58.6
505.76486	33.1
506.31158	35.0
506.38306	54.4
506.42758	651.0
507.09695	69.0
507.22186	13.2
508.37891	20.3
512.41083	147.6
513.45734	58.5
515.76105	12.7
522.3717	69.2
522.42816	105.0
522.46826	42.1
522.52026	412.2
523.29138	30.3
523.35425	27.9
523.4397	677.6
523.52124	72.1
524.68347	38.0
531.83344	96.7
540.27509	20.8
540.31317	77.2
540.40637	385.3
540.44061	340.0
540.51727	913.4
540.61475	22.1
540.6983	29.7
540.76001	37.0
540.8739	30.9
540.95599	19.7
541.10052	33.4
541.26416	46.8
541.37903	261.3
541.41302	262.6
541.50732	66.4
541.94702	41.9
981.62421	52.8
1026.5365	56.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009J42
PEPMASS=541.337541
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 106.027; sirius atomic difference: 3C, 6H, 4O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009J42
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009J42
SCANS=3517
ADDUCT=[M+H]+
EXACTMASS=540.330240574499
FORMULA=N/A
SPLASH=splash10-057s-5911000000-ce5bb9d29f667df8013b
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
53.03963	7691.4
55.01872	20571.8
55.05514	19524.5
57.03437	17728.1
57.07072	24911.4
67.05496	24888.4
69.03424	149658.4
69.07066	80409.2
71.04988	20599.1
73.02911	26643.1
74.51481	6687.0
79.055	10010.2
80.18842	6548.0
81.03416	101423.9
81.07052	254939.2
83.04987	15968.8
83.08608	67041.1
85.02903	427301.9
85.06545	53605.0
87.00822	70200.7
88.97658	6649.7
91.05468	7928.5
93.07028	35123.1
95.04956	23673.1
95.08606	297786.2
97.02894	123669.3
97.06528	22809.6
97.10181	46080.2
99.0446	107321.1
99.08086	35349.8
105.01862	180632.2
105.07024	30633.1
107.04929	10434.6
107.08588	66975.5
109.02882	240156.2
109.06519	11450.9
109.10155	214979.2
111.04438	26875.8
111.08093	31049.1
111.11735	36159.0
113.09647	17181.5
115.03916	40941.7
119.08589	37232.6
120.08103	29727.6
121.06532	13589.3
121.1016	54524.6
123.04391	11576.1
123.0806	12097.1
123.11704	115419.9
125.06029	8848.2
125.09636	12391.6
125.1325	17629.4
127.0392	636272.7
127.11177	25126.7
129.01797	22140.8
129.05499	13038.9
131.08578	13820.2
133.10178	40709.4
135.08069	28157.9
135.11693	64040.5
137.06015	10724.6
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139.11172	22326.5
141.05449	8836.8
143.08562	21180.1
145.04973	167504.2
145.10141	26060.5
147.02972	34915.8
147.04411	61780.4
147.08006	13761.5
147.11703	42347.2
149.09572	16751.5
149.13254	124992.9
151.07507	14124.7
151.1118	14198.3
151.14825	139349.8
153.12796	13755.7
157.10164	15122.0
159.02905	141069.3
159.08134	8963.2
159.11717	48599.1
161.09583	18441.1
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163.14838	76449.0
165.09123	19837.5
165.16399	28363.0
167.14311	8772.7
169.1012	15418.3
171.11667	14945.8
173.0957	9332.0
173.13216	37702.2
174.96895	25646.9
175.11237	8016.7
175.14807	46206.4
177.09152	12230.7
177.12791	10294.6
177.16386	25823.8
179.10706	7338.8
179.14339	9072.5
179.17957	10540.0
183.02867	11083.8
183.10095	7681.2
183.11717	14673.0
185.09633	12007.6
185.13229	21395.5
187.11237	12959.7
187.14789	26468.6
189.03976	45949.6
189.08997	9501.7
189.12762	10811.0
189.16464	13547.3
191.14299	8263.2
191.17924	17016.5
197.13327	17128.6
199.14885	15177.8
200.94855	8735.3
201.03955	23777.2
201.0562	9770.3
201.16425	10306.4
202.40489	8907.9
205.15987	11628.4
205.1954	20760.7
213.03891	46635.2
215.14343	26074.4
215.17961	11196.8
217.19502	7744.2
218.67531	7148.3
219.2114	12306.4
223.14864	12518.1
223.20549	12075.0
228.21683	8441.0
231.05005	161297.8
235.2054	8844.5
237.22231	10571.5
239.14447	8257.8
241.15958	8949.1
245.64275	7540.5
259.16986	12850.7
260.96902	25294.8
263.23914	9368.5
273.25681	14708.1
275.19919	13017.1
275.27325	16132.1
277.17889	9082.3
279.26868	8114.7
285.254	8585.2
291.26746	52601.2
293.21252	9280.8
293.28384	136402.3
303.26831	33886.4
305.28366	28928.0
311.29678	11001.1
315.26801	13651.8
317.28342	38625.9
321.27924	25754.5
327.26923	12761.8
329.28506	16641.9
333.28036	13934.8
335.29562	27890.2
341.28351	16772.2
347.29498	14664.7
355.29965	8015.7
359.29391	30098.0
371.29361	12580.1
377.30518	14610.0
383.29419	104872.1
395.01404	8424.8
401.30545	97439.6
419.31735	66736.4
437.32687	12503.0
444.392	7696.9
487.30649	40166.7
505.31747	68549.5
523.25903	8988.0
523.32703	49411.2
541.21442	17491.1
541.30939	14855.7
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009J43
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MSLEVEL=2
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SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
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DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
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SPECTRUMID=GNPS2LIB00000009J43
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009J43
SCANS=3518
ADDUCT=[M+H]+
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FORMULA=N/A
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INSTRUMENT_VENDOR=Bruker
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542.54266	28.0
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544.3598	16.0
544.40686	68.0
545.17773	16.0
545.35944	18.0
545.41858	47.0
546.34229	20.0
END IONS

BEGIN IONS
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CHARGE=1
MSLEVEL=2
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COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009J44
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009J44
SCANS=3519
ADDUCT=[M+H]+
EXACTMASS=540.379601855469
FORMULA=N/A
SPLASH=splash10-0006-3435290000-3e77cad1ef259a56093d
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
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71.08559	987.9
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74.09666	3678.6
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155.14256	87.3
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157.05411	52.1
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167.07208	73.1
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542.07257	61.0
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542.16064	67.5
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542.38898	4433.0
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542.61566	23.0
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543.02301	41.2
543.09351	37.0
543.15912	18.9
543.20721	18.0
543.37177	63.3
543.44635	71.6
543.50714	34.7
543.70984	32.2
543.92834	26.3
543.9726	68.4
622.75592	57.0
623.70697	24.1
663.45453	14.3
679.41461	63.1
711.49017	41.4
905.62756	54.7
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009J45
PEPMASS=541.445681
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=37.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 106.1352; sirius atomic difference: 6C, 18H, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009J45
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009J45
SCANS=3520
ADDUCT=[M+H]+
EXACTMASS=540.43838136
FORMULA=N/A
SPLASH=splash10-0a5a-1892150000-8bd6c6802ef479b64cab
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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892.66095	36.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009J46
PEPMASS=541.447327
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 106.1368; sirius atomic difference: 6C, 18H, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009J46
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009J46
SCANS=3521
ADDUCT=[M+H]+
EXACTMASS=540.440026660156
FORMULA=N/A
SPLASH=splash10-0006-5966280000-100ca8dcc07f30dd1090
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
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83.04665	53.8
83.08544	3632.3
83.21745	69.6
83.23638	13.0
84.08646	163.3
85.06335	282.9
85.10183	787.1
85.17656	11.1
85.49463	55.0
86.09445	151.1
89.20284	14.5
91.17438	13.3
93.07001	127.1
94.06938	27.3
95.08517	2230.5
95.4946	18.1
96.05106	126.2
96.09161	254.5
96.14819	9.0
97.06519	179.5
97.10083	2923.7
97.14426	18.2
97.35912	13.4
97.42086	48.1
97.50516	6.1
98.10442	83.9
99.04498	317.5
99.08016	657.2
99.10922	33.1
99.2224	25.6
99.36669	33.6
99.39433	6.0
100.04767	130.7
100.10995	99.1
101.05754	165.3
104.10674	408.3
105.06976	131.1
105.09155	5.5
107.04581	126.2
107.08396	350.7
107.89205	46.5
109.06346	146.8
109.09937	1274.1
111.04259	113.6
111.07969	261.0
111.11613	3283.1
112.04552	111.2
112.12045	219.2
113.07927	130.3
113.09422	78.0
114.06372	25.0
115.0471	124.4
115.07479	590.0
115.11485	13.0
117.06609	230.8
118.07018	53.3
119.08505	543.0
120.08539	100.0
121.06584	95.3
121.10108	1419.4
121.46104	45.9
121.60936	51.7
122.10548	42.4
123.0816	360.0
123.11685	2315.1
123.16014	34.6
124.11948	216.9
125.05699	180.4
125.09238	38.5
125.13257	1092.8
125.17564	16.2
125.36259	16.6
125.44423	12.0
127.07477	372.6
127.11042	982.1
127.15041	252.3
127.18729	9.3
127.51706	41.0
128.1539	258.1
128.18686	23.3
129.05356	359.0
129.08942	27.4
129.15591	15.0
130.05566	169.4
131.06422	137.1
131.08369	386.4
131.85735	11.0
133.07008	33.0
133.10249	787.3
133.15001	15.7
133.67651	24.1
135.04704	19.0
135.07979	292.1
135.11674	798.8
135.16425	12.1
135.8484	28.3
136.0851	100.9
136.12035	54.0
137.06052	180.8
137.09686	646.1
137.12924	144.3
137.87204	33.1
137.89885	11.2
139.0735	62.0
139.1124	771.8
139.14491	295.6
140.75179	70.9
141.09286	107.8
141.12732	2052.4
141.50769	34.0
142.19281	22.1
143.07112	44.7
143.10562	242.0
143.13481	15.2
144.11047	89.8
145.10129	363.4
145.40625	69.0
146.97856	35.0
147.11617	522.4
147.40996	18.2
148.11916	66.1
149.09477	111.1
149.13298	535.5
149.62563	23.0
151.11275	742.4
151.14792	602.2
152.15254	202.7
153.09099	233.4
153.12622	393.0
153.16219	251.7
154.12738	39.0
155.10558	354.8
155.1412	678.0
155.19759	9.4
155.46654	29.0
155.67509	70.4
157.12305	107.0
157.15652	83.8
161.1331	896.0
162.1405	17.0
163.07994	101.0
163.11198	119.1
163.14754	697.7
163.33838	41.1
164.03831	49.8
164.13986	103.0
165.12724	875.7
165.16219	737.3
165.21625	17.3
165.52344	15.2
166.0932	162.0
166.11961	77.4
166.16893	50.5
166.32976	6.1
167.11011	75.8
167.14151	298.2
167.92622	43.9
168.11055	25.4
169.12323	297.6
169.16248	59.3
171.09918	321.7
171.13582	164.8
171.18604	8.0
171.4451	15.5
172.11957	156.8
172.13397	122.1
172.16566	13.2
173.13023	68.5
175.10744	31.0
175.1459	291.4
175.25565	73.3
175.35892	37.0
176.11969	128.1
177.12796	121.5
177.16325	347.2
178.16351	142.5
178.59912	10.0
179.14314	696.9
179.17685	918.4
179.23242	7.0
179.44186	13.7
180.14551	37.5
181.1156	116.4
181.15558	337.1
181.1926	84.1
183.13087	31.3
183.82304	27.5
184.07257	613.9
185.13077	236.4
185.14909	263.0
189.16341	3928.5
189.2377	5.1
189.36122	34.5
189.40558	30.7
190.16466	233.5
191.17767	181.1
191.81786	62.2
192.07281	90.2
192.2345	25.4
193.11847	88.6
193.15936	375.7
193.19148	59.5
194.16353	169.2
194.39093	30.2
195.08432	98.6
195.11337	90.8
195.136	165.9
195.17578	297.8
195.23425	10.4
195.52257	22.0
197.10779	91.2
197.15291	172.2
199.04669	32.2
199.14293	55.1
199.76582	32.0
201.16455	189.0
203.17798	410.1
203.23639	10.1
205.00754	129.1
205.09724	140.5
205.15723	279.1
205.19553	340.7
206.13153	57.0
206.15909	176.6
207.13663	85.1
207.17419	2259.2
207.72292	18.5
208.17992	267.7
208.22897	6.1
209.14835	13.4
209.1882	362.8
209.23932	8.0
209.46022	40.2
211.14499	127.3
211.20485	22.4
213.15977	220.1
214.2243	140.2
215.14041	53.6
215.17381	74.1
217.15909	180.7
217.18941	219.0
217.2316	15.1
218.19707	168.2
219.13452	178.6
219.17349	155.0
219.2099	591.0
219.26045	39.4
219.43582	25.2
219.70856	11.5
219.90953	54.2
220.80234	62.5
221.15573	206.3
221.18695	527.0
221.22441	332.9
221.93092	11.1
223.09819	35.2
223.16901	93.3
223.20848	114.9
223.22806	62.0
224.17169	301.2
224.20769	125.2
224.89401	17.3
225.09206	48.2
225.15903	100.7
225.18416	354.9
227.1395	87.2
229.09573	11.0
229.20528	102.1
230.16019	124.1
230.19704	59.2
231.10144	87.3
231.18111	24.8
231.21248	367.5
232.21707	21.0
233.18422	70.2
233.22307	161.8
234.19283	102.0
234.22046	26.6
235.16885	214.8
235.20494	1094.0
235.23904	255.3
235.39598	10.3
235.49356	29.2
235.9147	7.0
236.20735	129.7
236.2475	92.0
237.16092	83.0
237.18138	113.8
237.20943	97.3
237.35907	11.1
238.05145	14.9
239.19005	107.7
240.09988	16.5
240.1209	7.9
240.20547	77.1
241.15701	99.0
241.18115	99.7
241.21169	127.3
242.15247	30.3
243.17671	191.4
243.20947	175.8
243.55493	21.2
243.75035	5.0
244.92116	50.2
245.14944	201.0
245.18788	342.0
245.22591	2003.8
245.45842	20.0
245.51703	32.5
245.62184	64.7
245.7809	8.0
246.19991	16.5
246.22687	410.9
247.13115	204.5
247.20467	122.2
247.23486	85.9
247.46175	18.3
247.7634	17.2
249.18353	815.1
249.21809	619.2
249.25359	118.1
250.18385	190.7
250.21301	52.1
250.27606	17.0
251.20084	101.1
251.23439	111.2
251.26804	56.3
252.23428	37.8
253.1395	21.1
253.19366	106.5
253.25334	379.8
253.31163	8.1
255.17398	65.0
255.20184	13.0
257.186	160.3
257.22278	181.0
258.16608	58.2
259.16193	169.0
259.19968	120.4
259.23529	145.3
261.15076	79.0
261.21991	196.7
262.14334	113.9
263.11768	16.1
263.16672	258.2
263.19067	151.1
263.23621	2623.4
263.48288	25.9
263.56998	25.3
263.63699	34.0
264.12253	27.1
264.23581	127.0
264.35999	37.1
264.80701	15.1
265.18173	121.1
265.21545	298.1
265.28708	34.7
266.18588	37.2
266.48471	9.2
267.20691	105.1
267.26242	220.3
271.19913	197.8
271.25125	11.2
272.16885	19.1
273.22061	212.4
273.26648	17.2
274.17728	77.6
275.23129	158.3
276.35046	12.7
276.99506	62.2
277.09192	57.8
277.18402	111.3
277.22281	178.0
277.25037	80.7
277.29529	129.6
278.18121	77.6
278.21439	137.2
279.17255	108.0
279.23315	1014.0
280.23477	295.1
280.59781	18.1
281.24673	5617.3
281.31415	71.0
281.5585	34.2
281.63571	41.3
281.73489	25.0
281.80493	15.2
281.83447	21.8
281.89252	12.0
282.13043	14.3
282.21127	15.3
282.25012	470.9
283.23676	56.0
286.07672	42.6
287.19537	30.0
288.20877	109.2
289.21982	64.2
289.2821	31.1
291.20117	88.7
291.23346	114.4
293.24399	21.1
293.28323	18.7
294.25	227.3
295.25455	152.0
295.6181	49.0
297.23059	112.1
297.26102	163.1
298.17731	9.3
299.27194	82.0
301.20825	71.7
301.24954	24.2
301.28253	319.4
302.28702	8.1
303.30289	37.2
304.05377	23.2
305.24423	58.3
306.21149	37.8
307.22247	14.1
307.25168	74.2
307.51514	8.0
307.64319	22.4
309.13794	251.7
309.19232	42.6
309.25198	44.4
310.27603	52.9
311.1199	37.6
311.21063	54.3
311.27008	234.4
312.2287	29.4
313.26804	11.2
315.30499	128.5
316.31177	106.9
317.21356	49.0
317.27725	120.2
317.31656	63.7
317.56693	30.5
318.21786	442.1
319.04102	59.6
319.22815	214.2
319.29489	110.3
320.26807	20.0
320.30478	93.3
321.27289	62.7
323.25449	55.7
325.2851	45.0
326.25821	51.1
326.30124	19.2
327.26587	396.1
327.32025	6.1
327.59222	101.9
328.29733	35.3
329.14114	22.8
329.28113	651.2
330.28735	228.3
331.1384	63.7
331.27133	83.3
331.33276	44.2
332.04291	96.3
333.27835	363.1
333.31842	42.1
333.60129	22.7
334.27783	38.4
335.33051	115.4
336.33585	110.8
336.39816	39.7
337.26614	27.1
338.46786	26.0
339.25525	34.1
339.29999	82.1
341.16174	59.6
341.32086	25.2
343.30042	514.9
343.38702	12.1
343.80533	17.1
344.26157	182.8
344.29999	189.4
345.27957	1876.8
345.36606	24.2
345.80734	6.0
346.28012	286.0
346.71262	21.2
346.90277	37.0
347.19727	134.9
347.29401	9325.0
347.44458	87.3
347.50778	7.0
347.55954	50.5
347.61206	34.3
347.66559	5.0
347.70792	26.0
347.73688	27.1
347.86661	34.1
347.98462	67.6
348.17154	34.0
348.23541	56.4
348.29852	784.6
348.36624	7.1
348.49255	67.0
348.58072	73.2
348.61459	83.1
349.30646	131.3
350.16641	38.0
350.39908	42.6
351.24777	149.8
351.27652	111.1
352.95718	17.1
353.52582	28.4
353.74057	95.0
355.30707	40.7
356.29739	51.7
357.28641	172.2
357.31464	137.8
357.80838	23.1
359.23724	38.0
359.29071	791.3
359.35437	81.2
360.29697	161.2
361.30927	2340.4
361.48834	10.0
362.20279	10.1
362.26895	8.0
362.31076	279.0
363.09	47.5
363.29019	733.0
363.36505	249.8
363.42734	9.4
364.01093	27.2
364.32211	50.3
364.47452	27.0
364.6889	16.0
365.16721	17.4
365.24872	80.7
365.30234	2276.2
365.47961	32.1
365.55273	24.6
365.81226	45.1
365.92517	19.1
366.30661	383.5
366.48724	44.6
368.99161	17.1
370.34323	69.1
371.33707	55.4
371.36685	31.2
372.29977	248.4
373.30612	96.4
374.05228	16.0
374.2608	32.8
374.30466	121.1
374.3356	63.2
375.1561	19.1
375.28735	455.1
375.32233	461.3
375.83832	21.6
376.17499	38.4
376.28412	226.3
377.3002	153.7
377.36728	149.1
377.44394	7.0
378.30557	27.7
378.34207	13.1
379.2865	266.8
379.31897	289.1
379.91977	17.0
380.28006	162.6
380.32101	124.5
380.34	89.0
380.8154	60.7
381.28177	237.8
385.3154	185.0
385.7193	148.0
387.32404	107.1
387.34821	136.2
389.29349	75.0
389.35181	52.3
389.37939	143.2
389.44632	8.1
390.28873	55.7
390.34805	75.2
391.35159	82.1
391.7504	25.3
391.81235	39.4
392.36285	71.0
393.09344	54.0
393.30215	366.4
393.36212	159.3
393.92172	25.0
394.33597	24.6
395.28952	21.9
399.31644	14.2
400.33057	73.2
402.34558	29.4
403.38568	38.9
403.96103	23.3
404.30765	19.0
405.3598	116.9
405.3765	85.3
406.375	445.0
407.31458	77.7
407.37698	403.1
407.44717	13.1
408.31216	133.8
409.31308	39.1
409.36362	85.8
411.29553	30.5
411.36514	93.3
417.32581	20.4
417.37158	72.3
420.36478	48.4
420.52933	52.6
421.32999	61.8
421.37057	19.2
423.39163	93.3
425.33469	12.0
427.3302	93.3
427.37491	73.4
429.16592	31.3
433.39444	104.6
439.30096	96.2
440.37787	65.9
440.41544	20.9
441.23355	148.3
441.41122	93.1
442.2962	38.8
443.27161	42.1
445.40045	225.8
446.3364	12.5
446.40237	137.1
447.28854	185.9
451.38947	326.9
452.39615	111.0
453.05386	40.2
457.26465	8.5
457.39099	76.1
459.3179	89.3
459.37656	268.0
459.41592	1140.5
459.77042	37.7
460.32224	21.1
460.38708	30.6
460.41187	37.0
467.38651	61.0
469.39993	1971.8
469.48584	64.2
469.71857	27.0
470.01248	16.5
470.15717	42.8
470.19983	24.4
470.40353	402.1
470.45047	18.0
470.548	28.0
471.33337	34.7
471.41922	30.8
472.57095	33.4
477.36926	10.2
477.4166	102.6
478.38028	122.2
478.42099	57.2
481.41129	54.4
482.26715	27.5
483.24414	305.4
484.52448	20.5
484.78445	28.9
486.39508	79.7
487.03867	15.1
487.28479	89.3
487.41333	2190.8
487.51273	6.0
487.65094	7.0
488.04089	54.5
488.19632	40.0
488.41678	630.4
488.78824	16.6
489.34204	27.0
489.42703	65.9
495.30563	56.2
496.25177	25.4
496.37781	120.8
499.24637	66.2
499.327	53.6
500.25644	21.5
501.26031	34.2
501.91089	7.0
502.00629	61.6
503.39813	73.6
504.85553	27.6
505.30386	83.0
505.34079	72.2
505.42349	6405.7
505.55167	35.0
505.65332	14.0
505.70898	31.1
505.82547	8.1
506.07538	50.3
506.11386	50.7
506.21649	25.2
506.32809	16.2
506.42841	574.0
506.51419	22.2
507.16412	29.4
507.30463	27.1
510.26184	46.4
513.47833	27.0
513.85913	14.9
521.4068	62.0
523.37872	632.7
523.43231	2286.1
523.68121	134.7
524.23224	40.8
524.38824	33.2
524.42999	248.9
524.76062	18.3
524.85138	22.4
541.10834	140.2
541.21234	67.4
541.26685	40.3
541.38452	27703.5
541.47418	401.7
541.59247	30.1
541.63043	22.4
541.67047	61.5
541.71381	15.4
541.80981	48.1
541.88519	102.2
541.99927	69.4
542.09308	55.1
542.11493	80.2
542.19153	16.0
542.25568	137.1
542.32965	132.3
542.38898	4646.3
542.49451	119.0
542.5155	127.0
542.6308	42.0
542.74225	37.1
542.81519	32.8
542.85828	32.1
542.94757	26.3
543.01776	34.1
543.09216	17.8
543.1474	32.8
543.33386	23.4
543.375	54.1
543.45544	19.5
543.7149	5.2
543.79401	43.5
543.92743	15.0
544.40436	19.0
576.4118	48.5
613.54016	20.0
773.86945	8.1
784.48865	85.1
784.54718	9.2
799.49146	15.2
803.15344	44.0
813.19031	82.1
995.9361	69.9
1145.5144	13.6
1177.01196	13.2
1180.62646	11.1
1188.32556	19.7
1195.14026	22.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009J47
PEPMASS=541.446771
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 106.1363; sirius atomic difference: 6C, 18H, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009J47
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009J47
SCANS=3522
ADDUCT=[M+H]+
EXACTMASS=540.439471495383
FORMULA=N/A
SPLASH=splash10-0532-3917250000-5083dd1c2054f04a36ea
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=N/A
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
59.04793	18.0
81.06879	18.0
89.05762	18.0
103.02093	18.0
103.07542	9.0
105.0697	9.0
109.09937	9.0
121.10023	9.0
133.08435	18.0
133.10065	9.0
137.1297	9.0
147.04692	26.0
147.11716	18.0
189.0963	9.0
207.16246	9.0
235.20319	9.0
329.27756	18.0
345.2793	9.0
347.29269	26.0
359.29797	9.0
361.31689	18.0
363.29031	9.0
365.3042	9.0
383.30908	9.0
393.36008	9.0
459.41727	18.0
469.39825	9.0
487.40289	9.0
503.40793	9.0
505.41922	26.0
523.42963	18.0
524.42542	9.0
541.39368	18.0
541.44958	9.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009J48
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=36.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 106.1364; sirius atomic difference: 6C, 18H, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009J48
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009J48
SCANS=3523
ADDUCT=[M+H]+
EXACTMASS=540.43964721
FORMULA=N/A
SPLASH=splash10-0aed-0663290000-8ce3157414a7830349e1
MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
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524.42694	117.0
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525.43689	73.0
527.10248	17.0
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538.35266	18.0
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540.30341	20.0
540.39435	43.0
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542.3894	105.0
543.19653	19.0
543.24005	25.0
543.29663	23.0
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544.40796	140.0
545.35931	56.0
545.41779	218.0
546.43005	36.0
546.76971	18.0
572.27081	23.0
793.86316	27.0
940.61377	36.0
1399.9873	28.0
END IONS

BEGIN IONS
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PEPMASS=541.447327
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009J49
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009J49
SCANS=3524
ADDUCT=[M+H]+
EXACTMASS=540.440026660156
FORMULA=N/A
SPLASH=splash10-052g-4944260000-6c43067d3e9a6f7c4b55
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
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36.41685	14.0
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57.24927	24.1
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85.23824	60.5
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97.20817	8.1
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98.14214	7.4
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99.07621	114.0
99.1134	62.0
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101.05891	2053.8
101.11562	29.3
101.19461	17.2
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104.1284	28.7
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107.08467	81.2
107.43435	43.1
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111.04421	6076.7
111.0817	479.9
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111.19376	35.6
111.23227	15.6
112.04559	86.5
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113.13096	34.0
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115.0755	372.9
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119.08461	719.1
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122.09831	134.5
122.48619	12.1
123.07629	14.9
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123.24557	24.3
124.11961	32.0
125.0929	686.0
125.13207	740.9
125.17526	20.5
125.54556	19.1
125.60012	10.0
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126.17759	9.0
127.07548	224.4
127.11152	1313.4
127.16389	29.1
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127.27373	39.0
127.69234	81.1
128.05965	47.1
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128.42189	25.1
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129.05423	4096.0
129.08604	281.0
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129.20732	21.2
129.25476	16.1
129.31606	11.8
129.40109	18.0
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131.08479	317.5
131.13025	10.3
133.10135	1439.8
133.15036	35.3
133.18646	21.1
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135.56938	13.8
137.09529	792.3
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139.14848	224.6
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139.64821	19.1
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141.45398	16.3
141.58636	36.4
141.6711	7.1
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143.10799	72.6
144.07185	62.5
145.09756	88.7
146.9787	54.0
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149.57452	28.0
151.11131	1104.5
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153.16165	148.3
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157.73404	15.0
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163.14754	901.5
163.62778	47.4
165.12486	154.3
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169.14473	19.0
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348.29745	990.5
349.30878	60.0
350.26898	16.7
351.22824	27.4
352.61975	90.0
353.27985	126.5
354.34396	11.4
355.31552	24.6
357.27692	329.9
357.35117	26.3
357.45358	28.4
357.72964	34.0
357.7955	16.1
358.28564	127.9
358.32272	45.1
358.92313	18.5
359.29205	412.0
359.36646	643.2
359.59354	53.0
360.29333	54.5
360.37265	100.2
361.23773	32.6
361.31009	1228.3
361.56137	20.1
362.31116	268.6
363.28799	1121.2
363.31262	612.5
363.99011	19.0
364.01874	16.1
364.05856	9.0
364.32919	80.8
365.30557	1107.8
365.88626	22.2
366.03964	10.7
366.27145	41.0
366.30746	230.6
367.94385	26.1
368.26413	48.1
369.31253	87.7
370.21786	118.5
371.29184	117.4
372.29352	53.2
373.06454	18.2
373.31552	300.0
373.63571	45.2
374.03033	42.2
374.31934	85.6
375.28378	327.1
375.32285	300.6
375.36224	401.5
376.29486	92.0
377.27194	10.2
377.29596	24.7
377.33527	196.0
377.37772	1113.3
377.95691	27.3
378.32703	37.4
378.37643	128.0
379.23618	29.0
379.28152	145.0
379.3244	187.3
380.33163	21.3
381.34485	17.1
383.36884	132.7
385.28058	18.8
385.3074	39.5
385.33438	211.7
386.31171	85.0
386.35941	16.0
389.30264	62.7
389.3454	24.6
389.37399	81.6
389.93573	30.4
390.34097	42.2
391.36249	109.0
392.34976	26.0
392.79767	45.0
393.29498	436.1
393.37198	137.6
394.31363	136.6
395.3118	70.3
399.32074	230.9
400.3324	19.7
400.40921	35.8
401.37607	43.0
402.33932	64.4
403.35239	321.5
404.06351	6.1
404.2171	41.1
405.37027	85.9
406.29318	29.5
406.37857	47.1
407.32068	304.2
407.3587	128.7
408.30865	98.8
408.69708	26.0
409.33734	68.9
411.29538	34.6
412.30453	21.5
413.19321	32.6
413.32904	59.0
413.41534	123.3
414.38324	11.4
414.85095	7.2
415.35385	57.6
418.37775	21.5
419.46674	27.4
421.36353	288.1
422.32413	84.0
422.37073	188.0
422.42822	20.1
423.38666	42.2
424.39603	47.2
425.32382	58.3
427.36411	74.5
431.27682	184.3
431.38034	158.6
432.34735	85.4
433.37805	56.5
434.62863	21.8
441.29736	32.0
441.40576	441.7
441.49326	9.3
442.36435	86.0
442.40259	129.0
443.38806	99.0
445.40335	151.2
446.41214	104.1
448.3519	37.2
451.39227	175.8
452.39096	163.4
452.45523	13.1
456.33026	29.9
457.28546	51.7
457.39862	76.4
458.40213	55.2
459.41806	1445.0
459.55457	43.1
459.91412	24.6
460.09924	13.6
460.41898	384.6
461.29639	27.8
461.39258	47.4
461.4801	18.0
462.4798	25.9
462.71338	19.2
463.3219	90.0
463.41821	51.8
469.17844	23.8
469.40326	3800.1
469.47797	46.0
469.65115	41.0
469.78687	40.2
469.84009	97.0
470.01297	16.0
470.40405	697.6
470.74457	36.4
471.37216	90.6
472.20187	8.0
474.36838	29.7
475.37469	74.5
477.448	33.2
479.38672	251.0
483.24857	56.1
487.41418	4447.9
487.5285	22.4
487.62225	48.0
487.78577	6.6
487.89798	38.3
487.97485	10.0
488.07086	12.1
488.42337	337.2
488.62451	25.2
488.95004	23.1
489.10178	29.6
489.42017	217.1
490.92023	26.9
495.43988	72.5
498.3923	52.4
500.31516	109.8
501.26797	57.3
503.02197	64.3
505.28247	103.5
505.33441	73.0
505.42377	6452.9
505.52826	59.2
505.63104	12.7
505.67944	27.2
505.87381	14.9
505.94315	22.3
505.98047	40.6
506.14185	57.0
506.17642	89.5
506.43237	1070.3
506.74182	21.7
506.92792	57.0
506.99185	21.0
507.19553	38.0
507.31293	5.0
507.39908	14.1
507.49356	22.0
507.69711	30.0
509.34369	13.4
519.30377	114.2
520.24963	14.0
523.23712	151.8
523.435	6351.3
523.71979	13.1
523.75995	56.2
523.90399	18.3
524.05457	17.4
524.10358	42.9
524.18292	11.8
524.44128	954.5
524.57977	47.2
524.94611	32.8
538.61877	19.3
539.14355	36.7
539.84119	64.7
541.09692	50.6
541.23602	26.4
541.31891	202.0
541.38556	17389.9
541.49951	504.8
541.57587	61.2
541.60913	44.4
541.74561	60.2
541.83582	28.9
541.9491	16.4
541.99768	20.0
542.03339	57.8
542.06177	32.1
542.10248	27.1
542.23462	72.2
542.28882	62.7
542.32697	326.0
542.38586	2000.0
542.4837	136.1
542.7204	29.1
542.80048	13.5
542.84595	42.3
542.93726	31.0
542.97772	16.2
543.16943	47.2
543.22894	17.0
543.26154	20.8
543.52936	60.8
543.74036	24.2
545.33429	15.9
582.2514	27.0
583.25037	16.0
659.77509	12.4
716.47705	64.3
732.34564	28.1
732.38818	13.1
815.82123	31.4
880.52448	83.6
887.96899	16.4
898.50458	159.0
899.49457	72.8
900.51178	184.5
900.60425	12.1
946.83807	21.2
1039.06616	130.7
1173.34155	34.0
1179.80676	11.1
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009J4A
PEPMASS=541.448382
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=36.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 106.1379; sirius atomic difference: 5C, 14H, 2B, 2N, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009J4A
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009J4A
SCANS=3525
ADDUCT=[M+H]+
EXACTMASS=540.4410819
FORMULA=N/A
SPLASH=splash10-000t-0592160000-89a233c3435ef9d8beff
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
81.06931	43.0
83.08518	99.0
85.06763	24.0
85.1046	32.0
88.63802	16.0
89.04957	46.0
95.08403	59.0
111.02016	27.0
111.04305	40.0
111.11677	79.0
112.11999	65.0
113.06136	46.0
119.08709	21.0
123.08203	29.0
123.11427	72.0
125.12772	124.0
127.04993	28.0
127.15034	23.0
128.07809	43.0
129.05165	46.0
129.07339	24.0
133.10211	44.0
134.10179	20.0
137.05507	28.0
137.1313	74.0
139.11089	48.0
139.14685	59.0
140.15247	26.0
141.13287	48.0
143.14142	29.0
149.13216	149.0
151.11061	143.0
152.50298	31.0
153.15677	25.0
155.10776	56.0
155.14294	93.0
155.85182	40.0
157.12148	24.0
159.13681	31.0
161.12817	32.0
163.10962	29.0
163.14738	69.0
165.16429	45.0
167.14096	35.0
168.18564	34.0
169.14055	17.0
173.11653	54.0
175.14882	89.0
178.7222	28.0
179.13795	51.0
179.17633	99.0
180.14763	28.0
181.15813	28.0
183.13632	63.0
183.17715	22.0
184.14043	20.0
185.15416	69.0
189.16164	192.0
190.1675	106.0
194.16154	22.0
195.13593	26.0
195.16878	25.0
197.15375	36.0
199.16562	29.0
207.14201	32.0
207.17638	332.0
208.12244	38.0
208.1767	67.0
211.15489	29.0
211.18013	37.0
217.74065	36.0
219.21346	49.0
222.18781	28.0
223.12917	32.0
223.17331	20.0
225.15619	28.0
225.18448	122.0
225.72884	30.0
226.19627	28.0
226.21573	31.0
231.21271	21.0
232.17987	32.0
235.24008	55.0
237.1786	20.0
239.21017	33.0
241.19478	35.0
243.13326	20.0
245.22658	218.0
246.19823	28.0
246.22945	32.0
249.21928	23.0
249.2531	34.0
256.84717	37.0
258.82251	22.0
263.18097	41.0
263.23904	341.0
263.51025	28.0
264.23395	46.0
265.21817	23.0
273.26364	18.0
277.13464	32.0
281.24503	789.0
282.24966	302.0
289.13596	27.0
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296.22583	42.0
297.27118	24.0
299.25714	1272.0
300.26459	175.0
301.26138	34.0
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302.33487	27.0
305.28424	24.0
305.3385	33.0
316.23294	28.0
317.26474	165.0
318.22986	23.0
329.28342	29.0
335.14319	29.0
343.26648	50.0
345.28888	55.0
347.25015	24.0
347.29233	75.0
348.3006	28.0
353.32004	18.0
357.32526	24.0
358.06818	31.0
363.24542	24.0
364.31436	16.0
365.29678	27.0
368.77228	45.0
371.30249	26.0
372.099	19.0
375.32217	25.0
375.35587	29.0
379.23755	27.0
379.27161	53.0
380.2872	23.0
381.3147	30.0
389.29385	19.0
391.40866	34.0
392.35583	19.0
394.38718	19.0
396.32278	30.0
400.61136	36.0
405.36649	17.0
406.33701	33.0
407.28351	24.0
407.31409	41.0
418.24512	22.0
419.34222	25.0
440.38776	24.0
441.40552	32.0
443.3894	32.0
445.40964	29.0
447.41559	24.0
452.39557	21.0
453.28339	21.0
455.2804	25.0
459.41187	48.0
460.43259	23.0
467.39957	33.0
469.41696	90.0
470.41757	32.0
474.26779	35.0
477.42441	25.0
485.35367	27.0
486.41699	17.0
487.41742	34.0
488.36667	21.0
489.43015	20.0
490.43262	54.0
495.40253	22.0
497.28845	49.0
497.68439	20.0
498.28354	51.0
502.30307	20.0
503.41357	85.0
504.41602	92.0
505.00772	30.0
505.32697	18.0
505.42673	240.0
505.48102	53.0
505.52783	27.0
506.43234	101.0
507.44577	29.0
509.11136	35.0
520.29553	22.0
520.80786	24.0
521.42371	232.0
522.35583	21.0
522.42957	51.0
523.42932	239.0
524.4353	30.0
525.38971	44.0
528.68622	23.0
538.41125	65.0
539.2876	24.0
539.37476	165.0
539.43939	27.0
540.17133	29.0
540.34851	204.0
540.53381	162.0
540.86005	123.0
541.26135	44.0
541.30475	25.0
541.39447	107.0
541.45911	22.0
541.54156	164.0
542.28833	26.0
542.45532	35.0
542.52612	60.0
542.62207	40.0
543.40332	233.0
544.40735	29.0
544.47778	27.0
545.32959	28.0
545.37842	22.0
545.43103	80.0
546.44147	26.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009J4B
PEPMASS=541.449116
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 106.1386; sirius atomic difference: 6C, 18H, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009J4B
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009J4B
SCANS=3526
ADDUCT=[M+H]+
EXACTMASS=540.441816176477
FORMULA=N/A
SPLASH=splash10-006t-2518290000-cd57dba269419f0ac35b
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=N/A
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
71.08409	13.0
89.06064	26.0
97.09901	13.0
117.09153	13.0
133.08824	26.0
134.08902	13.0
147.04765	26.0
191.07199	26.0
265.21555	13.0
281.24707	13.0
329.28464	13.0
345.28134	40.0
347.2948	79.0
393.36249	13.0
469.39508	13.0
487.40594	26.0
505.42242	40.0
523.43616	40.0
523.45557	13.0
524.4223	40.0
541.38074	13.0
541.43658	13.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009J4C
PEPMASS=541.4504
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 106.1399; sirius atomic difference: 6C, 18H, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009J4C
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009J4C
SCANS=3527
ADDUCT=[M+H]+
EXACTMASS=540.443099844324
FORMULA=N/A
SPLASH=splash10-006t-2947250000-1e4e2c31ed3836a61303
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=N/A
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
81.06866	18.0
83.08538	9.0
87.04285	9.0
89.05745	18.0
93.06719	9.0
95.0852	9.0
97.09979	9.0
99.02444	9.0
101.0574	9.0
103.01926	26.0
109.10057	18.0
111.11481	9.0
115.07578	9.0
121.10145	26.0
123.11805	18.0
127.11201	18.0
133.08395	9.0
133.10025	9.0
135.11546	9.0
137.09621	9.0
139.11134	9.0
141.1244	9.0
145.06969	9.0
145.10371	26.0
147.04645	35.0
147.10126	9.0
147.11497	9.0
149.09523	9.0
153.12517	9.0
175.15047	9.0
177.11314	9.0
177.16579	9.0
181.12074	18.0
189.09558	18.0
189.16357	18.0
191.0722	26.0
207.17586	9.0
209.18533	9.0
213.16531	9.0
221.14745	9.0
223.17065	18.0
223.20865	9.0
225.17976	9.0
231.2074	9.0
233.18756	9.0
233.22639	9.0
235.10037	18.0
235.16534	9.0
235.20651	26.0
245.23041	9.0
263.20618	9.0
269.24899	9.0
281.23233	9.0
281.2489	9.0
285.2402	9.0
329.27853	18.0
330.30713	9.0
339.2699	9.0
343.30667	26.0
345.28021	26.0
347.29623	123.0
359.29349	9.0
361.31509	18.0
363.2912	9.0
363.32617	9.0
365.31317	35.0
375.28558	9.0
379.28577	9.0
379.32428	9.0
445.40588	9.0
459.41177	9.0
469.39877	44.0
470.40616	9.0
487.41269	26.0
505.42914	53.0
523.43964	79.0
524.42896	18.0
541.36768	9.0
541.38739	35.0
541.45642	26.0
541.52216	9.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009J4D
PEPMASS=541.451235
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=36.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 106.1407; sirius atomic difference: 6C, 18H, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009J4D
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009J4D
SCANS=3528
ADDUCT=[M+H]+
EXACTMASS=540.44393523
FORMULA=N/A
SPLASH=splash10-00dv-0674390000-a5c04a06bd6af0f27104
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
83.08282	39.0
97.09989	34.0
112.04632	42.0
112.10836	20.0
120.08877	31.0
121.10014	61.0
123.11546	107.0
124.08302	38.0
125.13256	43.0
129.05305	72.0
129.0887	65.0
133.10248	44.0
136.1496	44.0
137.09453	38.0
138.10048	27.0
138.12923	34.0
141.12263	67.0
148.92218	51.0
151.11443	52.0
155.10838	64.0
155.14096	46.0
155.17653	45.0
161.12817	28.0
165.12915	37.0
165.16382	26.0
173.11331	36.0
173.12648	39.0
175.14713	23.0
179.13849	21.0
179.17891	29.0
180.14532	31.0
181.15707	34.0
183.17818	46.0
185.15198	67.0
187.15317	32.0
189.16318	122.0
190.159	34.0
203.18477	32.0
205.19623	29.0
207.17007	75.0
209.17397	38.0
211.06221	41.0
212.01671	53.0
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542.39069	69.0
543.2074	31.0
543.39685	255.0
544.4007	66.0
545.42181	38.0
911.22937	34.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009J4E
PEPMASS=541.463644
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 106.1531; sirius atomic difference: 10C, 18H, -2O; buddy atomic difference: 10C, 18H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009J4E
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009J4E
SCANS=3529
ADDUCT=[M+H]+
EXACTMASS=540.456343666403
FORMULA=N/A
SPLASH=splash10-006w-2936370000-d370b34dd6de3b5deadd
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=N/A
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
71.0842	13.0
81.06908	13.0
83.08578	13.0
89.05517	13.0
103.01815	13.0
111.11212	13.0
121.10014	13.0
133.08415	13.0
145.06471	13.0
147.04828	66.0
153.127	13.0
191.07208	40.0
219.1729	13.0
225.18155	13.0
261.22485	13.0
263.23309	13.0
279.11795	13.0
329.28006	13.0
347.29245	53.0
361.30307	13.0
363.31949	13.0
365.30377	13.0
375.328	26.0
459.40976	13.0
469.40585	53.0
487.41046	13.0
505.42038	26.0
523.4306	53.0
541.25983	13.0
541.3913	40.0
541.42743	13.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009J4F
PEPMASS=543.333138
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 108.0226; sirius atomic difference: 6C, 4H, 2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009J4F
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009J4F
SCANS=3530
ADDUCT=[M+H]+
EXACTMASS=542.325838260319
FORMULA=N/A
SPLASH=splash10-03xu-6955380000-ff508bdc876d2e04ba73
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive HF
IONIZATION=ESI
CHROMATOGRAPHY=LC
59.01272	8867.8
61.98732	5885.0
63.68592	2215.5
68.99472	26382.3
71.01317	2490.8
73.02828	3177.5
76.63596	2169.7
86.01289	2531.8
112.98458	57062.8
117.05456	5242.7
131.04939	2514.9
145.02884	2647.9
167.63574	2191.6
192.98898	2515.3
194.59819	2512.7
202.04941	7061.4
203.0529	3246.9
219.24474	3496.1
219.26649	11352.0
243.8647	4769.4
279.12494	3476.6
279.64908	2584.6
289.14508	3799.7
299.20105	2443.8
315.1954	2534.0
321.13379	2973.0
321.98431	2814.9
329.28766	5627.8
340.99921	2271.1
347.29453	4691.8
368.98267	3769.2
371.26083	2875.3
378.98322	2828.0
390.97916	3471.6
391.28549	3348.6
395.2225	6086.1
409.2749	7071.7
412.27209	2746.6
428.26993	2519.3
464.97861	3649.2
477.26761	2430.1
483.33191	2391.0
484.98178	3068.8
485.32718	2800.1
498.23755	2815.9
501.34204	2240.2
504.9809	2535.2
543.24744	16049.5
543.37122	15226.5
544.36218	9015.8
545.37195	18528.4
546.34387	3322.3
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009J4G
PEPMASS=543.386926
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=36.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 108.0764; sirius atomic difference: -1C, 8H, 8N) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009J4G
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009J4G
SCANS=3531
ADDUCT=[M+H]+
EXACTMASS=542.37962552
FORMULA=N/A
SPLASH=splash10-00kb-3853393452-28e292a45b66541b3755
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
76.07629	31.0
81.03561	66.0
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101.09321	51.0
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114.13738	25.0
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133.08205	54.0
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144.07884	27.0
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166.0882	33.0
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176.13332	30.0
177.10641	58.0
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186.1277	56.0
203.10718	18.0
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266.1687	21.0
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751.15973	49.0
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797.56543	33.0
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963.14801	36.0
969.12921	44.0
971.66553	19.0
1068.77197	17.0
1073.73206	61.0
1180.28113	39.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009J4H
PEPMASS=545.347042
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=36.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 110.0365) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009J4H
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009J4H
SCANS=3532
ADDUCT=[M+H]+
EXACTMASS=544.33974238
FORMULA=N/A
SPLASH=splash10-0002-0596660000-4a49da590eaa3e21aeb1
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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79.48608	20.0
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2001.16443	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009J4I
PEPMASS=545.493541
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=36.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 110.183; sirius atomic difference: 10C, 22H, -2O; buddy atomic difference: 10C, 22H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009J4I
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009J4I
SCANS=3533
ADDUCT=[M+H]+
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MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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548.56006	20.0
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549.42865	52.0
550.65271	18.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009J4J
PEPMASS=547.316223
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 112.0057) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
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USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009J4J
SCANS=3534
ADDUCT=[M+H]+
EXACTMASS=546.308923144531
FORMULA=N/A
SPLASH=splash10-002r-0012591100-fa0e81d255479cd956ae
MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
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729.13751	4.4
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740.53882	44.0
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751.61456	3.2
753.87622	7.4
761.40564	9.6
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770.48676	5.3
775.51154	7.1
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790.15106	2.7
817.51715	18.3
818.61896	66.6
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843.91901	12.7
846.63873	18.8
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882.62628	9.6
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978.68054	10.2
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1004.47418	5.1
1071.78174	4.9
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009J4K
PEPMASS=547.318542
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 112.008) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009J4K
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009J4K
SCANS=3535
ADDUCT=[M+H]+
EXACTMASS=546.311242480469
FORMULA=N/A
SPLASH=splash10-0032-0356890000-66d7d19ed29bc14164e8
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap Velos
IONIZATION=ESI
CHROMATOGRAPHY=LC
107.04646	5.8
111.09229	4.7
113.06067	13.3
115.06792	29.0
121.15765	18.7
123.05259	83.2
124.0215	6.3
125.09386	16.1
126.94495	37.0
128.17628	5.7
128.97556	2.6
130.97598	14.4
133.07909	26.5
134.86195	21.6
136.1908	4.4
137.11668	28.4
138.43782	2.1
139.07109	9.6
141.32739	7.8
142.02132	3.9
143.20102	13.3
145.15997	14.0
146.04529	4.1
147.08536	28.2
148.17268	9.5
149.25876	16.9
151.16037	42.3
153.17445	42.3
154.14149	3.3
155.28793	22.6
156.13432	4.4
157.05089	30.5
158.27066	8.6
159.01456	11.6
161.11433	22.1
163.17567	18.9
164.24052	10.3
165.15483	67.2
165.87085	12.9
167.14658	19.1
168.28461	9.4
169.07938	26.3
170.16708	8.2
171.05728	25.8
172.46375	8.6
174.99133	14.4
176.16547	8.3
177.20578	35.4
178.15329	7.1
178.99323	43.8
180.11859	13.0
181.08652	14.9
182.23866	16.5
183.11227	12.9
184.14464	24.1
184.99875	10.3
187.16016	6.9
188.2406	31.3
189.15622	17.1
190.15976	6.3
191.20206	24.8
192.18025	11.8
193.03864	32.2
194.31671	10.1
195.14426	58.3
196.0885	12.0
197.17944	25.2
198.39319	15.4
199.17986	10.1
200.37427	14.0
201.13864	5.6
201.92323	4.6
203.2074	3.2
204.12479	13.4
205.14267	15.8
207.28824	21.4
208.27477	11.6
209.11646	27.3
211.16896	53.9
212.11191	9.5
213.31937	12.3
214.16592	23.7
215.07112	39.2
216.02036	9.0
217.116	10.4
218.10938	10.1
219.25392	28.0
220.19096	3.7
221.26044	10.6
222.97604	7.8
223.99609	10.9
225.22244	39.8
226.42691	17.4
227.20825	77.2
228.25064	29.6
229.10922	48.7
230.1232	11.6
231.16486	11.1
232.09055	10.4
233.14429	35.1
234.09769	10.4
235.20154	15.3
237.19901	36.1
238.08817	8.0
239.26355	23.8
240.21558	7.5
241.16638	18.8
242.04849	17.3
243.22006	48.9
244.14847	8.5
245.09924	66.0
246.1424	3.6
247.33231	13.9
248.25156	12.3
249.06366	11.6
251.17386	29.6
252.14313	25.7
253.21649	29.2
254.28857	8.7
255.08902	70.0
256.20395	18.5
257.15204	28.9
258.16864	28.9
259.16113	34.1
261.06711	14.4
262.30005	22.8
263.17203	33.7
264.31866	41.7
265.26602	73.7
266.09155	5.2
267.31461	25.8
269.31064	43.6
270.20532	36.3
271.14917	17.0
272.0943	27.7
273.17911	25.4
274.18442	16.3
275.24609	24.1
275.97852	15.4
277.27859	27.4
278.16901	15.4
279.21423	4.2
280.30896	20.0
281.12207	23.1
282.99326	96.1
284.51273	15.9
285.20837	82.7
286.27435	43.7
287.17239	39.5
288.08182	4.7
289.27148	82.5
290.15189	2.9
291.26648	16.5
292.3443	6.6
293.17407	25.6
294.16968	12.6
295.08041	2.5
296.50122	26.8
297.12192	19.4
298.26373	13.6
299.22083	19.4
300.26355	49.3
301.16141	39.7
302.28629	13.7
303.23752	88.7
305.17453	23.0
307.09305	33.5
308.22366	4.3
309.32663	17.4
310.34799	15.8
311.25461	33.6
312.26929	8.3
313.28116	46.4
314.24908	15.0
315.28992	40.1
316.22421	10.6
317.26907	44.0
318.23877	15.9
319.20117	9.7
320.62146	24.2
321.35126	9.0
323.07474	12.5
325.19327	49.8
327.39069	50.6
328.30124	18.0
329.27875	28.0
330.22812	6.4
331.17203	31.5
332.30823	17.8
333.17245	16.5
334.33124	4.2
335.25415	12.7
336.24344	26.3
337.27744	13.3
339.09598	15.3
340.21964	39.2
341.1799	103.7
342.19604	42.2
343.17307	61.7
344.15817	18.8
345.2453	54.2
346.22202	40.7
347.29489	108.1
349.23816	41.5
350.20245	13.3
351.12759	10.1
353.13434	15.8
355.33798	28.9
356.17188	10.1
357.19873	119.2
358.67392	8.2
359.35355	60.2
360.48514	24.8
361.25024	62.7
362.14362	38.6
363.12152	64.1
365.31094	14.2
365.99902	4.9
367.35358	11.7
368.24649	14.8
369.2655	16.6
370.56241	35.4
371.28549	14.5
372.26993	36.7
373.17734	62.9
374.13519	68.4
375.14594	21.9
377.27728	13.5
379.09235	8.0
382.31644	20.5
383.29819	12.6
385.07602	40.7
386.61755	30.5
387.32965	46.4
388.36053	14.8
389.25311	77.4
390.31424	5.8
391.19974	25.2
392.0361	2.8
393.33914	9.0
397.26254	18.7
399.17072	46.7
401.01254	51.4
402.43036	16.9
403.15076	29.4
404.31284	18.9
405.34177	62.8
409.24243	13.4
409.85193	13.0
411.17615	5.9
411.90076	2.8
413.34134	18.4
415.09052	143.9
416.33136	31.7
417.28561	355.3
418.14908	10.5
419.35641	11.5
420.2518	13.4
421.26654	11.4
423.37622	6.9
425.20779	3.7
426.15625	44.0
427.32498	72.8
428.27905	23.9
429.26556	36.5
430.41125	11.4
431.11832	50.9
432.62387	16.0
433.3782	52.4
434.38144	16.5
435.11163	17.2
437.25504	9.1
441.23297	48.8
443.16983	134.3
444.45047	13.1
446.2319	10.4
447.06424	62.4
449.09406	193.1
449.96616	14.4
451.10257	7.3
452.31396	9.4
453.25653	29.4
454.37473	4.9
455.20282	18.6
456.18802	23.1
457.20447	27.9
458.38022	21.8
459.29065	185.0
460.42197	6.0
461.30325	30.4
465.19598	30.1
466.22891	11.0
467.05783	3.4
468.61002	16.1
470.06442	127.4
471.27921	107.5
472.35919	41.6
473.28613	141.0
474.22375	8.1
475.1907	23.4
477.48169	19.3
479.7052	10.1
480.34079	8.7
483.3833	55.8
484.32193	78.6
485.36121	44.5
486.33121	45.2
487.23663	179.9
489.05453	247.9
489.8634	22.5
491.49255	22.6
493.2348	11.4
494.26532	6.4
495.40326	5.0
496.42743	41.7
498.68973	6.0
501.30859	99.7
502.3595	58.4
503.40448	92.0
504.11487	39.3
505.33182	28.6
510.6684	51.3
511.48862	111.6
512.32971	189.1
513.36133	16.7
514.27155	12.6
515.37561	76.3
516.37067	2.8
517.36023	14.8
518.37909	2.5
519.39862	17.6
520.07178	5.7
525.78723	19.0
527.01721	15.2
528.58405	280.8
529.36951	693.7
530.18604	697.4
532.46967	25.9
533.86169	5.7
534.93921	49.3
536.26965	21.3
538.46173	67.4
541.05371	22.2
546.5033	289.9
547.31049	619.8
548.20282	83.4
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009J4L
PEPMASS=547.319153
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 112.0087; sirius atomic difference: 2C, 4N, 2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009J4L
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009J4L
SCANS=3536
ADDUCT=[M+H]+
EXACTMASS=546.311852832031
FORMULA=N/A
SPLASH=splash10-002b-0134690000-cd18adc85088c1bc7845
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap Velos
IONIZATION=ESI
CHROMATOGRAPHY=LC
97.1146	6.5
99.16693	4.3
103.05548	2.2
115.1265	15.8
118.02342	3.3
121.0941	20.6
121.93393	3.3
123.02618	82.2
124.10603	27.4
125.12994	13.3
126.06973	5.7
127.32014	19.1
128.16621	20.3
129.11276	4.1
131.05142	6.8
133.03012	3.9
135.10478	3.0
137.19786	39.6
138.06665	37.6
139.24136	10.1
140.02783	3.6
141.12033	32.7
143.20609	7.2
149.09138	21.9
149.992	6.6
150.99968	36.4
152.18231	38.7
153.12947	37.6
154.12778	3.2
155.25101	11.6
157.20946	10.1
158.18802	10.7
158.93651	24.6
161.10687	12.2
162.02151	14.2
163.12378	24.1
164.34128	5.7
165.2218	33.9
166.14543	25.8
167.21631	12.8
167.84384	5.0
168.93021	52.0
169.8013	16.0
172.13055	25.0
173.01639	7.2
177.09561	38.1
178.03088	13.0
179.10587	34.1
180.03592	1.9
181.17	35.8
182.24905	15.4
183.09552	43.8
184.19214	15.4
185.10323	2.9
186.22305	8.3
187.14622	24.1
188.1749	12.3
189.21799	6.0
190.98547	11.7
192.01511	7.4
193.09003	12.4
194.112	11.7
195.24103	53.8
196.2991	29.2
198.20215	16.5
199.0079	5.9
200.12762	3.5
201.03546	43.5
203.30731	16.3
204.17883	7.8
205.24564	10.1
207.14984	31.7
208.0827	3.0
209.23853	15.9
210.27191	14.8
211.15643	75.4
213.082	55.4
214.11079	20.0
215.16524	13.1
216.13324	36.2
217.1152	23.0
218.25424	5.0
219.15152	24.3
220.12294	10.5
221.1196	5.6
222.10504	19.4
223.00812	5.3
224.06543	15.7
225.0755	35.3
226.20197	27.4
227.1897	40.3
228.12012	13.5
229.15451	33.2
230.11942	5.2
232.14709	27.9
233.11386	52.4
235.15375	59.5
237.2066	82.8
238.18326	13.6
239.13092	23.1
240.16754	30.9
241.05481	33.7
242.21826	33.1
243.28998	43.2
245.0907	46.5
246.10043	20.0
247.20081	41.0
248.33292	5.6
249.04495	20.2
251.1532	34.9
252.23529	3.0
253.2056	59.1
254.09668	16.3
255.26654	56.7
256.22598	20.9
257.10873	16.6
258.11145	5.7
259.10635	51.6
261.05557	50.8
262.44022	67.4
263.216	15.0
264.0473	22.5
265.17429	70.9
265.99994	23.8
267.15543	59.6
268.31604	44.5
269.18207	103.3
270.29315	23.8
271.20398	16.0
272.19812	15.1
273.25873	20.7
275.42752	14.4
277.04724	41.8
279.23874	17.1
280.22339	11.6
281.19189	26.9
282.71002	76.0
283.36392	17.4
284.255	54.2
285.17157	102.8
286.15387	25.4
287.26584	41.8
288.18961	18.3
289.22467	40.8
291.09058	44.8
293.09369	37.0
294.1651	5.9
295.1853	43.7
296.09375	8.2
297.12228	17.5
298.2243	43.3
299.30438	31.9
300.22076	25.1
301.22296	19.9
302.448	28.5
303.21188	45.7
304.35864	23.9
305.04816	35.2
307.11914	62.6
308.20868	15.8
309.14816	32.4
311.12277	7.0
312.3183	6.7
313.2052	14.5
314.15942	22.5
315.20001	42.9
316.16788	20.4
317.21982	46.0
318.07349	11.4
319.26434	13.8
320.10583	10.4
321.24139	54.2
323.1929	32.9
324.50677	50.2
325.22418	9.1
326.24786	30.4
327.15958	64.5
328.10162	10.1
329.28848	68.9
330.21323	3.3
331.21384	24.9
332.10309	21.3
333.1171	51.4
334.1683	9.5
335.23291	25.4
336.22583	7.5
337.10358	22.0
338.21036	3.3
339.15594	35.6
341.25525	43.6
342.25909	36.2
343.31897	85.0
344.19287	13.8
345.23718	42.3
346.27615	39.3
347.29654	43.5
349.15762	4.5
353.18201	29.4
355.25748	62.7
356.28571	39.8
357.19592	122.2
359.28967	103.8
360.33557	29.8
361.20517	100.8
362.14273	53.8
363.25931	44.7
365.21692	65.1
366.16122	15.3
367.02219	8.5
367.96085	40.9
370.15405	30.0
371.90204	38.1
373.25067	57.3
374.1445	63.5
375.18008	80.4
377.16919	45.2
378.03894	10.6
379.41852	18.1
381.11218	25.3
382.21945	14.5
383.04779	30.8
384.62091	39.8
385.32129	35.3
386.00491	11.4
387.24628	118.5
388.20633	35.6
389.379	63.0
390.51358	4.0
391.25323	41.6
394.01276	27.7
394.77585	8.6
396.25854	38.5
397.52368	5.1
399.25995	38.5
400.35617	25.2
401.22141	39.4
403.17133	34.7
405.21188	129.2
406.89981	10.8
409.30432	27.0
410.31888	2.3
412.2504	54.4
413.24142	35.5
415.15018	144.0
416.47379	83.3
417.21362	514.1
419.26678	22.0
420.34894	11.2
424.2103	4.9
425.22144	20.1
426.05878	20.0
427.26508	170.1
428.06729	4.7
429.29153	51.9
431.28421	21.2
433.19012	63.2
434.30753	1.9
435.09628	35.5
436.31229	9.2
440.23984	26.0
441.33609	53.8
442.40692	17.2
443.27872	53.2
444.12668	32.3
445.30566	70.4
446.04678	2.2
447.25995	86.3
448.40872	18.8
449.1655	210.9
449.85587	8.3
451.2699	11.8
452.3028	46.5
453.31308	70.4
454.31378	4.5
455.34421	3.9
456.21515	17.0
457.10965	70.7
458.11557	7.4
459.31381	282.0
461.28934	25.5
462.25906	6.4
463.28107	34.8
467.0965	3.7
468.03122	12.4
470.32477	55.6
471.32132	137.1
472.3689	16.2
473.45309	159.9
474.22369	21.3
475.25134	38.4
476.20209	24.1
477.51556	20.0
480.37384	7.7
483.26959	9.1
484.30673	46.6
485.34955	181.6
486.41672	69.7
487.33533	239.5
488.1235	32.5
489.29501	177.3
491.84238	65.0
494.34399	41.5
495.51846	15.1
496.49747	12.6
497.45209	7.7
498.16104	7.8
499.17059	30.7
500.65985	122.2
501.46899	71.7
502.33807	40.5
503.36023	79.4
504.35056	12.7
505.28833	18.3
511.13184	129.4
512.2323	373.8
513.5777	109.9
515.30713	59.3
516.12982	9.5
517.20679	62.2
518.961	35.1
524.83691	7.5
525.59186	10.0
528.42725	247.7
529.28442	1164.4
530.25305	888.4
532.21637	31.3
533.28821	5.6
536.07397	110.7
538.50592	173.0
539.28198	37.7
546.42151	516.7
547.3075	1746.9
548.34009	85.0
552.97644	9.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009J4M
PEPMASS=547.319275
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 112.0088; sirius atomic difference: 6C, 4N, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009J4M
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009J4M
SCANS=3537
ADDUCT=[M+H]+
EXACTMASS=546.311974902344
FORMULA=N/A
SPLASH=splash10-002b-0123590000-d10af46f39830b060ef2
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap Velos
IONIZATION=ESI
CHROMATOGRAPHY=LC
97.40449	3.0
103.32987	3.9
112.12579	7.2
115.15878	7.3
119.1472	23.2
120.10658	7.5
121.14465	10.7
122.10069	4.9
123.07928	48.3
124.14988	2.6
125.13675	21.8
126.05084	3.7
127.11284	18.6
128.10016	17.5
129.24977	2.6
131.99936	27.1
133.05017	82.1
134.10982	2.5
135.30408	31.1
136.44421	10.4
137.10994	21.2
138.1922	12.9
139.11891	4.9
140.11577	8.1
141.10757	31.4
142.16653	4.1
143.08742	17.6
144.15695	4.4
145.15918	3.6
147.21185	7.7
150.25322	4.4
151.40366	14.8
152.22137	17.7
153.07623	50.2
155.05153	57.5
157.12372	28.7
159.17049	43.7
160.19727	5.9
161.17836	15.4
162.10683	4.0
163.28786	11.9
165.07114	9.9
165.99126	7.0
167.10016	40.4
168.86337	68.8
169.99442	3.6
171.08884	3.5
173.69215	26.1
175.20474	52.2
176.25403	4.2
177.18323	103.2
178.08087	7.4
179.15195	49.5
181.09911	9.7
183.21817	37.1
185.12988	13.0
186.19611	9.0
187.06	35.5
188.02785	4.0
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191.20894	40.2
192.129	8.4
193.08376	9.9
195.13464	51.8
196.38155	22.5
197.16624	43.6
198.17328	38.8
199.22951	16.6
199.98651	6.2
201.0524	10.1
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203.26285	35.3
204.11441	3.8
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208.27623	4.1
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211.06839	40.2
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213.16199	17.2
214.30435	28.9
215.00739	64.0
217.16553	55.2
219.20004	7.2
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222.90623	42.3
224.0722	19.5
225.1149	53.6
226.04214	9.5
227.34454	19.3
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230.16623	9.7
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232.18762	43.4
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239.23035	25.3
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241.10422	28.5
243.21631	41.8
244.0874	3.3
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247.10666	66.4
248.28748	6.8
249.19406	21.7
250.91443	12.3
253.09659	8.2
254.1644	18.7
255.09686	43.5
257.13696	46.2
258.03976	3.1
259.15732	59.6
260.05331	17.3
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262.18997	21.9
263.12952	36.7
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271.24734	26.2
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279.16699	18.3
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281.30908	67.7
283.07907	75.0
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286.24329	11.5
287.33765	80.5
288.24603	59.3
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290.84714	16.0
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294.02124	7.5
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300.37631	89.0
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302.08072	26.1
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310.00378	10.4
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312.17065	14.1
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316.13107	19.0
317.2316	51.3
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322.29318	4.2
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324.19971	9.8
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326.0968	10.6
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339.26645	18.0
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344.2515	13.5
345.29437	48.9
346.42267	20.8
347.29181	58.1
349.23062	3.1
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351.07532	14.8
352.2402	7.1
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354.30652	19.4
355.21362	39.5
357.16461	104.5
358.1908	17.5
359.25067	116.9
360.23148	24.2
361.14969	40.0
362.3927	16.1
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365.1882	35.6
366.28873	18.6
367.33237	22.4
369.32703	37.7
370.32458	3.9
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372.34341	38.2
373.16312	76.8
374.25275	89.0
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376.44812	7.9
377.32874	30.3
379.2804	22.7
382.83694	47.1
384.04745	30.8
385.15189	55.1
386.22501	14.5
387.19696	71.9
388.34137	16.3
389.30853	17.6
390.33249	12.9
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392.35571	9.6
393.29605	35.7
394.22784	10.8
395.23029	8.9
396.17596	28.3
397.36182	90.8
398.11346	18.3
399.23749	37.9
400.42291	7.0
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402.21021	11.3
403.14944	73.8
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405.80551	37.1
407.43332	5.4
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413.33554	36.0
414.0437	50.1
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417.11563	631.0
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418.52194	39.7
419.26425	19.3
420.32291	14.1
422.28641	12.2
423.29724	27.8
424.09451	3.9
425.08902	52.4
426.17087	88.5
427.20071	188.1
428.34509	37.8
429.54449	53.0
430.31812	5.3
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433.17206	93.9
435.28024	20.0
436.44031	9.0
437.24759	3.5
438.30588	5.3
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442.9968	35.7
444.31326	18.7
445.24142	34.7
446.25601	10.8
447.23636	133.3
448.25681	27.4
449.06415	235.6
449.72415	24.9
450.37018	5.4
451.28098	12.0
452.1268	13.9
453.34946	33.7
454.18143	16.9
455.25415	34.6
457.29712	23.3
459.25699	271.3
460.3414	16.6
461.33234	12.1
463.49149	16.9
465.05609	15.2
466.31326	15.7
467.8577	24.1
469.55219	69.5
470.34808	173.9
471.40564	101.7
472.30203	52.1
473.35242	115.4
475.05374	29.6
475.68436	7.0
476.30328	6.2
477.01291	13.3
478.32297	14.8
479.88123	6.6
481.42419	5.9
482.92371	61.5
484.29376	120.2
485.40018	68.5
487.24945	248.9
488.52078	76.7
489.41083	118.8
490.30255	13.3
493.39871	38.1
494.18875	57.6
495.02216	25.8
496.31778	49.8
497.51556	5.6
498.25858	14.3
499.95944	16.5
501.32352	154.1
502.82343	157.7
503.53857	155.2
504.21414	8.8
505.46869	25.2
506.17563	17.2
506.91736	9.7
507.91437	32.6
508.91605	25.2
511.15176	143.6
512.31378	409.2
513.31635	42.6
514.32709	21.9
515.29822	124.8
516.36945	7.0
517.37262	39.0
518.30237	15.7
519.0459	6.1
520.38318	11.5
524.82404	29.1
526.0202	76.4
528.10681	96.6
529.32324	1562.5
530.24017	934.4
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532.53174	3.5
535.57245	68.4
536.18726	32.3
538.62842	782.5
539.48016	157.2
540.98224	39.5
542.45642	50.5
546.53674	902.1
547.3327	1455.3
548.24048	225.0
549.21069	10.2
551.90228	3.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009J4N
PEPMASS=547.31958
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 112.0091) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009J4N
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009J4N
SCANS=3538
ADDUCT=[M+H]+
EXACTMASS=546.312280078125
FORMULA=N/A
SPLASH=splash10-004j-0233490000-3b9c5c6f61b8f515819d
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap Velos
IONIZATION=ESI
CHROMATOGRAPHY=LC
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102.15522	2.1
107.23396	6.3
111.1205	4.4
113.10033	47.2
114.0966	18.4
115.16772	13.1
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120.24771	4.6
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122.15791	9.4
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124.16455	31.8
125.06567	9.3
126.70439	33.0
127.33313	11.1
129.17737	10.9
131.12572	57.1
132.08104	5.6
133.08559	792.3
134.164	7.7
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136.17526	17.8
137.02808	37.4
137.65805	4.0
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140.04745	5.7
141.15395	30.2
142.19514	17.0
143.4487	12.0
145.25061	7.8
147.45738	2.4
148.097	9.8
149.14059	13.1
150.21025	14.9
151.04195	30.5
152.08052	10.1
153.12418	42.5
154.11075	28.5
155.20995	12.4
156.98561	60.1
158.1377	18.1
159.17558	26.3
160.15558	24.1
161.12933	34.0
162.29445	24.2
163.2536	45.6
164.18021	3.7
165.18802	65.1
166.15282	7.2
167.12253	31.0
169.25574	64.4
170.16708	60.7
171.16647	62.3
173.9131	6.1
175.15535	115.8
177.10358	760.2
178.20776	5.9
179.25244	103.3
181.03439	106.1
182.22403	35.4
183.25278	53.9
185.02789	13.2
186.07254	41.8
187.16602	49.9
188.19542	4.1
189.19016	8.6
190.17279	11.4
191.22168	44.3
192.53448	37.2
193.16379	27.1
194.28999	15.2
195.1702	58.5
196.20062	41.2
197.15512	65.8
198.21147	20.7
199.04535	55.7
199.91113	24.8
201.09451	43.7
203.19324	13.5
205.17639	52.3
207.65471	97.9
209.07352	62.3
210.35739	6.9
211.24745	100.3
212.18649	10.6
213.31094	41.1
214.19965	77.2
215.07729	53.1
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217.12381	26.0
219.10574	104.1
221.09068	493.0
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223.19394	106.4
224.18777	33.1
225.1228	25.8
227.14471	90.0
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230.26303	19.0
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232.27908	28.9
233.2709	33.3
235.15765	62.3
236.29803	27.0
237.19019	82.0
238.16833	35.0
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240.20627	40.8
241.23584	61.0
243.2114	114.5
244.25192	36.6
245.23309	47.5
246.42923	32.2
247.26611	28.8
247.99985	12.2
249.23175	20.1
250.35593	42.5
251.35928	152.2
252.36636	12.8
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254.52985	34.3
255.14279	36.7
256.29446	27.3
257.21823	26.0
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259.23532	20.7
260.1492	40.5
261.2283	55.3
262.34244	25.0
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265.16455	575.6
266.11203	35.2
267.20813	116.2
268.37622	26.1
269.25412	52.3
270.23929	37.1
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273.55356	190.6
274.32428	36.9
275.15405	30.8
276.27768	7.7
277.13684	50.0
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279.30917	20.5
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281.24634	80.5
283.18231	143.0
284.20255	6.9
285.31665	78.0
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287.31235	65.3
288.23517	33.5
289.09567	67.8
291.21817	40.6
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294.07492	2.5
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302.42068	96.6
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305.07178	50.4
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311.25427	74.1
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314.21262	25.0
315.15042	85.9
316.1355	18.7
317.12387	46.1
318.07486	71.7
319.22253	37.2
321.30902	63.3
322.09979	10.2
323.2211	36.0
324.34348	33.9
325.3215	69.7
326.30154	50.2
327.2674	234.8
328.23959	55.8
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330.33661	24.9
331.31076	61.6
332.43753	47.7
333.34473	66.4
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335.27209	47.5
336.34595	8.0
337.46353	81.0
338.31168	38.5
339.51807	16.3
340.28024	28.2
341.27484	103.2
342.33499	42.9
343.29156	73.1
344.37524	29.7
345.22742	56.3
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347.29123	89.9
348.26633	22.9
349.33517	24.8
350.47049	1.9
351.27036	58.6
353.31863	442.1
354.34332	25.1
355.26465	71.7
356.22256	46.0
357.30432	42.7
358.60428	46.3
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360.60672	35.4
361.36191	86.3
362.32019	40.8
363.25977	39.2
364.35141	16.7
365.28314	54.7
366.24698	6.6
367.16589	8.2
368.41122	6.6
369.29803	36.5
370.34567	65.9
371.30014	70.3
372.34631	29.6
373.43018	43.1
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375.28519	134.6
377.23349	62.5
379.25031	94.0
380.25192	6.7
381.25177	33.5
382.26016	30.5
383.38519	65.2
384.33139	40.6
385.3269	78.3
386.24768	6.4
387.37271	73.6
388.16632	3.4
389.3255	89.5
390.60071	29.4
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392.28726	26.4
393.28397	79.3
394.61627	8.3
395.31839	73.9
397.18192	380.1
398.31223	26.6
399.17538	119.9
400.06458	4.5
401.36081	128.1
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403.36557	73.4
405.39331	76.8
407.31363	10.7
408.33328	32.2
409.37244	59.1
411.41293	52.0
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414.28717	57.8
415.31827	316.2
416.33044	129.0
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418.32089	92.7
419.34268	67.1
420.34647	25.7
421.28177	43.7
422.4379	22.8
423.37634	35.7
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425.44839	54.0
426.21933	57.9
427.38339	40.8
428.32855	54.2
429.22339	91.8
430.08752	6.4
431.29968	84.1
432.35025	49.1
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434.59494	23.8
435.41302	48.3
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437.41592	19.3
439.45392	53.1
441.38702	250.5
442.5993	61.7
443.27417	149.4
444.55704	23.2
445.42917	74.7
446.41779	20.8
447.32129	63.5
448.24103	4.5
449.21939	64.7
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451.28732	24.0
452.36569	68.5
453.46906	69.2
454.3399	21.1
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456.32971	64.0
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529.42566	3212.4
530.29889	1524.0
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536.51379	20.1
538.57513	1066.6
539.35376	29.8
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546.43079	1218.6
547.39374	2178.8
548.40424	207.9
549.31903	2.8
554.55341	10.1
556.50305	15.4
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009J4O
PEPMASS=547.32
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 112.0095) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009J4O
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009J4O
SCANS=3539
ADDUCT=[M+H]+
EXACTMASS=546.3127000000001
FORMULA=N/A
SPLASH=splash10-004j-0255790000-8da0599ce1cb362cbf63
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap Velos
IONIZATION=ESI
CHROMATOGRAPHY=LC
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111.29355	2.6
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124.2386	14.5
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131.09869	12.5
131.76602	3.2
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133.96167	15.6
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138.13942	44.9
139.06976	36.7
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141.22537	11.3
142.24756	6.0
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145.20016	13.4
146.16473	12.8
148.05872	11.8
149.21518	6.1
151.20358	21.1
152.15494	3.9
153.17026	29.9
154.0517	21.3
155.16681	66.6
157.24222	15.1
158.18929	16.3
159.1412	32.0
162.21684	1.8
164.13718	19.6
165.1886	8.8
166.27742	22.7
167.22017	47.9
168.19669	13.5
169.21771	37.2
170.18475	11.9
171.14334	16.1
172.23378	15.8
173.20648	23.4
174.02051	7.7
175.12906	14.7
177.12784	25.7
179.12183	18.1
181.19498	31.3
182.18744	3.9
183.07138	26.3
183.77057	10.1
185.18387	23.5
187.15202	31.3
192.00174	2.9
193.14668	48.5
194.99712	26.5
195.86911	27.2
197.19586	37.9
199.14859	47.6
200.24307	24.4
201.10326	27.7
202.3145	15.9
203.30597	24.3
205.12265	31.6
206.06863	5.2
207.01721	7.5
208.05185	8.5
209.25775	8.8
210.14732	9.6
211.22314	54.4
212.26038	12.1
213.03902	26.3
214.1087	5.5
215.05078	74.0
217.17361	23.9
218.31219	14.4
219.11429	11.2
220.30609	9.9
221.19774	12.8
222.08865	10.3
223.25879	62.5
225.24484	39.2
226.2478	23.1
227.18457	62.2
228.21674	17.9
229.08081	98.0
231.17798	13.2
232.22888	7.6
233.24802	14.9
234.26862	5.3
235.21494	31.4
236.26245	21.9
237.21109	79.4
239.20871	29.7
240.21967	21.1
241.23111	42.4
243.12082	21.5
245.19562	52.6
246.31543	43.4
247.17734	40.1
248.06778	10.3
249.24554	3.2
250.35272	20.2
251.34308	12.0
252.6022	28.1
253.32278	22.0
255.12439	68.6
256.30392	28.9
257.2825	52.4
258.19092	20.3
259.22168	33.6
260.17075	17.0
261.39871	16.1
262.39169	70.1
263.34058	17.0
264.49155	17.7
265.2673	37.5
266.26581	19.4
267.06064	45.5
268.34692	6.6
269.1402	25.6
270.19693	66.1
271.34552	47.7
272.63043	8.8
273.23941	34.5
274.13565	3.3
275.2142	97.4
276.20605	22.3
277.14264	28.9
278.02286	7.5
279.55304	48.4
280.53665	44.1
281.21362	39.2
282.57733	38.7
283.46954	47.3
284.203	11.9
285.2771	66.9
286.25156	74.4
287.18814	34.3
288.20865	10.4
289.11237	89.5
290.19043	4.3
291.30539	40.4
293.24191	41.4
295.15933	11.3
295.86008	5.9
297.1962	55.2
298.24496	19.7
299.18759	37.3
300.25726	68.2
301.26294	50.3
302.01828	19.8
303.16147	17.8
305.15463	36.6
307.18466	21.0
308.36871	35.3
309.24945	71.7
310.16946	25.7
311.26517	20.8
312.19815	30.8
313.33426	54.8
314.11301	18.0
315.23257	41.1
316.21985	15.7
317.27237	49.7
318.46375	20.1
319.28232	43.2
321.34625	4.6
322.18427	8.9
325.01163	28.7
327.22516	78.2
328.26791	48.5
329.2868	66.7
330.45584	22.0
331.2868	106.8
333.14581	47.1
334.47131	2.9
335.3421	25.9
336.37125	9.0
339.28091	17.4
340.29547	20.2
341.31973	58.7
342.56116	39.7
343.35471	63.6
344.28363	21.2
345.36798	42.8
346.22427	22.7
347.29019	34.6
348.26877	3.3
349.18903	20.6
351.38071	33.8
352.30118	4.5
355.32388	34.4
356.20459	40.0
357.31976	73.1
358.3327	20.2
359.25726	80.4
360.29294	30.5
361.20111	94.9
362.30792	19.3
363.31229	10.1
365.10028	29.5
366.13046	40.9
369.29434	45.1
370.34845	5.7
371.3447	32.1
372.61807	37.6
373.44312	69.4
374.34976	50.0
375.37741	69.2
377.16656	83.1
379.32327	4.7
382.32858	35.6
383.33884	17.8
384.36481	33.2
385.2999	86.4
386.47653	29.7
387.3811	68.3
388.50137	22.2
389.33823	65.4
390.32104	32.1
391.21072	8.5
392.2009	21.9
393.35419	35.1
395.17072	5.7
397.48325	2.7
398.70764	21.7
399.50134	12.9
400.52676	24.3
401.1817	48.8
403.24979	70.4
404.89447	22.3
405.54599	20.8
406.40381	23.9
407.2641	11.9
408.48178	11.9
409.64978	5.4
410.37842	8.2
411.45132	7.9
412.33112	18.8
413.41327	8.9
414.71561	21.9
415.46112	134.9
416.48898	99.3
417.29227	516.9
418.86731	25.8
419.63385	23.2
420.24121	20.7
420.8978	18.5
423.33121	14.6
424.49246	32.8
425.11838	22.1
427.29456	109.1
429.43338	39.0
430.22372	8.5
431.43954	37.7
432.29712	6.1
433.46719	31.9
435.30267	11.0
437.25726	16.7
438.4451	9.3
441.59906	26.2
442.59576	3.7
443.27728	75.6
444.55695	17.7
445.46927	25.2
446.34445	16.4
447.26974	101.2
449.11179	267.7
450.13635	12.9
451.18689	20.8
452.45453	8.4
453.28052	23.7
454.34354	4.1
455.61288	11.6
457.13605	38.0
458.13412	14.8
459.27777	197.8
459.99115	8.4
460.71066	9.4
463.47021	5.7
465.55548	45.1
466.5517	12.9
467.38382	18.7
468.49603	19.0
469.3544	87.0
470.41425	87.3
471.36642	84.9
472.34537	63.7
473.30096	98.7
475.28998	43.7
476.38797	28.3
479.53601	10.5
483.32025	79.6
484.43869	90.7
485.75934	41.5
486.62231	58.8
487.37512	419.9
488.39484	48.0
489.33334	207.9
490.1033	17.4
491.47412	8.3
494.19955	58.4
496.54315	22.0
497.46133	17.9
499.39581	31.8
500.28458	11.8
501.43439	114.7
502.52277	38.2
503.35754	91.2
504.26654	9.7
505.03058	39.8
505.90384	5.6
507.05014	3.9
510.36581	22.9
511.34503	138.5
512.29364	264.0
513.43964	24.4
515.375	48.8
517.65552	15.3
519.53094	9.8
520.40955	2.4
521.09033	29.8
524.20917	6.6
525.29395	19.6
528.72375	790.9
529.48663	999.9
530.28772	581.1
530.98187	60.0
532.45648	20.7
538.74072	67.5
539.46826	32.7
542.13434	26.5
546.51837	489.3
547.42035	832.2
548.4137	72.3
562.82751	3.7
565.12671	21.2
599.32391	45.0
765.96466	14.5
899.7453	18.7
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009J4P
PEPMASS=547.321594
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 112.0111) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009J4P
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009J4P
SCANS=3540
ADDUCT=[M+H]+
EXACTMASS=546.314294238281
FORMULA=N/A
SPLASH=splash10-002b-0134590000-748906e8a707ce8966cd
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap Velos
IONIZATION=ESI
CHROMATOGRAPHY=LC
99.00794	11.8
109.15903	6.4
113.03567	4.1
113.87521	6.1
115.08563	15.9
119.10329	19.9
121.22757	20.5
123.1087	54.9
124.15904	8.1
125.02118	7.1
126.99451	30.6
132.31396	16.4
133.0965	36.4
134.20059	5.7
136.05617	3.3
137.20381	21.2
138.10602	23.2
139.00984	26.7
140.11264	4.3
141.09175	18.5
142.16765	10.6
146.23978	2.7
146.97968	15.0
148.15839	4.9
149.11398	6.9
150.16138	25.3
151.13454	22.6
152.16464	13.6
153.07968	11.0
155.14423	58.0
156.06779	8.9
156.9837	50.6
158.07062	13.3
159.09723	5.4
160.14166	4.2
161.06511	7.1
162.15924	4.0
163.23302	18.7
164.97806	17.9
165.97934	12.0
167.08005	19.2
168.13913	31.2
169.17572	55.3
170.11784	40.2
171.30287	13.8
171.91646	7.9
173.16577	25.8
175.32932	54.5
177.16205	24.2
178.07065	15.1
179.0977	15.3
180.26027	28.0
181.15149	42.7
182.12848	14.5
183.14763	67.1
184.17642	8.0
185.15524	32.7
188.28407	14.9
189.17235	11.8
191.21664	21.8
193.15233	36.5
194.23746	14.7
195.21976	5.1
197.12451	37.3
198.22986	21.5
199.0018	22.4
200.15607	9.5
201.27902	6.9
202.24506	11.4
203.99216	27.5
207.19482	44.3
209.40402	20.5
210.38269	20.2
211.25372	63.7
213.19069	91.3
214.00566	17.4
215.09641	29.5
216.13266	9.0
217.1514	12.3
219.29831	26.0
220.14603	3.6
221.1902	19.2
222.08989	13.8
223.22568	25.2
223.99869	16.1
225.15256	13.2
226.19986	6.3
227.13815	44.5
228.27936	26.1
229.40216	82.4
230.20255	26.0
232.14465	10.1
233.21469	32.2
235.3222	10.9
236.58026	25.1
237.194	31.4
238.11542	23.9
239.29065	24.1
240.47754	25.9
241.24091	28.0
241.92178	11.1
243.18649	27.9
244.15033	3.5
245.17584	60.5
246.20645	17.1
247.23993	24.4
249.20825	16.9
251.06369	48.8
252.17365	31.1
253.13275	44.7
254.04672	27.8
255.10492	55.2
256.23947	30.3
257.08423	60.2
258.12424	23.2
259.23996	28.2
260.24655	11.6
261.11627	11.9
262.4343	49.6
263.40308	25.6
264.38959	20.5
265.0466	21.9
266.28625	11.3
267.20697	45.2
268.25333	18.8
269.11926	78.9
270.16275	15.6
271.18759	31.8
272.10004	8.8
272.92258	16.6
274.09842	29.1
275.23471	8.8
276.02539	12.8
277.21912	57.3
278.21057	6.0
279.18759	21.0
280.94876	73.2
282.45224	7.9
283.20898	56.8
284.16785	32.1
285.29047	45.8
286.24979	47.7
287.01642	5.5
288.21423	21.0
289.0932	50.6
291.24774	35.8
292.11414	4.0
293.15308	56.9
295.1304	88.3
296.12183	7.3
297.09857	11.6
298.06616	9.1
299.18796	4.4
300.39975	47.8
301.21948	73.4
302.15991	5.1
303.15564	100.2
305.07672	66.0
307.17914	55.4
309.17654	87.2
311.13406	40.5
312.4025	76.0
313.18396	82.6
314.20743	8.3
315.22092	62.3
316.2511	19.1
317.13065	68.5
318.34213	67.7
319.18988	39.8
321.24713	24.5
323.21158	61.7
324.13794	11.7
325.21631	39.7
327.33276	40.1
328.09018	8.5
329.28946	51.4
330.4324	25.0
331.23785	99.5
332.17285	9.0
333.26025	13.7
335.1969	41.7
337.13135	15.7
338.22794	10.5
339.39691	24.1
340.17682	13.1
341.28186	24.2
342.2522	16.0
343.23163	155.1
344.21524	10.8
345.19934	71.0
346.14114	35.6
347.28854	32.0
349.20663	66.0
351.29898	9.5
353.21686	31.4
354.34076	8.3
355.215	55.7
356.20474	55.2
357.23282	80.2
358.1752	13.3
359.22601	40.4
360.4866	12.8
361.19284	67.0
362.11636	50.2
363.39005	86.5
364.16635	16.7
365.30466	30.6
366.27283	12.6
367.42749	79.2
368.37045	5.8
369.27463	32.9
370.09854	4.2
371.18573	22.2
372.09268	13.1
373.21756	75.5
374.13931	41.9
375.24521	34.2
376.3075	45.6
377.43719	30.9
378.26016	5.4
379.26321	82.6
380.32907	18.0
381.3226	18.3
382.47012	16.0
383.20914	33.8
384.6618	16.6
385.30161	36.3
386.42877	5.9
387.24371	55.3
389.23941	60.6
390.32849	21.4
391.17465	26.2
393.28055	9.2
394.18442	2.6
395.43533	26.1
397.35153	6.4
398.25949	30.7
400.05292	42.9
401.30768	75.9
402.16907	9.1
403.29739	68.4
404.47577	41.9
405.32709	67.8
407.34189	27.6
409.25128	21.7
410.59827	9.4
411.22751	48.7
412.40311	22.8
413.36154	72.2
414.24863	12.8
415.30527	49.0
416.2836	57.6
417.27405	417.4
418.30386	15.0
419.24817	67.3
420.16785	11.5
421.46854	11.0
424.3909	21.9
425.23108	23.6
426.03265	9.0
427.23407	85.0
428.16684	11.9
429.2175	39.9
431.20813	37.8
432.93515	104.1
433.72571	17.3
435.17981	59.2
436.1694	12.6
436.88522	8.5
438.2045	6.3
441.0043	42.3
442.21341	23.2
443.36044	83.8
445.45782	40.4
447.30899	70.4
448.96909	267.9
449.74142	18.1
451.21799	5.9
452.18497	22.7
453.42941	54.1
454.33231	21.0
455.36288	12.3
456.34738	19.6
457.32056	66.6
458.24542	32.7
459.21304	108.5
460.41858	9.2
461.33243	27.8
462.48486	14.7
465.42126	14.2
466.28592	33.6
467.45193	17.3
468.90424	22.9
469.54626	42.1
470.31686	111.1
471.2515	69.0
472.0582	12.6
473.35944	76.6
475.37994	41.1
476.194	20.1
477.20703	2.0
480.54987	8.9
483.18671	22.2
484.36612	75.8
485.39737	91.7
487.2363	446.0
488.29175	33.8
489.30087	227.2
490.3139	28.9
491.3175	7.3
493.20447	28.3
494.2843	56.9
495.26462	18.4
496.36612	19.1
497.36395	11.9
499.68564	14.8
500.53033	30.2
501.48383	140.7
502.56415	32.4
503.30106	109.8
505.17047	37.5
506.05307	4.1
509.84674	12.8
511.35791	191.9
512.30957	364.6
513.29651	48.1
515.46594	32.3
516.53955	42.8
517.31793	39.6
519.08215	7.3
519.70221	12.8
522.58191	8.4
524.27655	6.1
527.48218	9.5
528.63684	542.6
529.45172	1020.2
530.30255	688.7
530.93713	42.0
532.13684	30.4
533.10687	8.2
536.39581	59.5
538.11981	108.7
538.96021	137.8
541.41504	34.8
542.29889	30.3
544.6507	17.0
546.53149	882.7
547.32666	1594.0
548.37451	221.2
549.40265	3.7
551.08655	3.7
563.5694	10.1
564.94421	25.3
582.71826	4.3
609.5257	15.3
653.45844	8.5
680.62512	10.5
702.6557	15.0
828.4624	9.5
1035.88489	7.3
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009J4Q
PEPMASS=547.32
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 112.0095) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009J4Q
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009J4Q
SCANS=3541
ADDUCT=[M+H]+
EXACTMASS=546.3127000000001
FORMULA=N/A
SPLASH=splash10-002b-0122390000-5a628a881ca9e63ed0a6
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap Velos
IONIZATION=ESI
CHROMATOGRAPHY=LC
98.99523	5.7
104.36044	7.5
111.16615	20.9
113.15105	2.5
114.09814	8.1
115.29848	13.0
119.07726	6.2
121.13877	4.7
123.10399	45.4
125.35827	3.4
127.08324	23.3
127.9944	2.5
129.19092	7.1
131.97375	13.7
133.23334	29.8
135.12053	17.6
136.20439	2.8
137.14902	32.2
138.05917	8.9
139.05893	48.1
140.35791	6.8
141.10254	28.7
143.19351	11.7
145.92297	3.6
147.02443	27.5
149.17358	20.1
151.14029	9.7
152.17934	4.7
153.17775	35.5
153.95206	4.3
155.2495	12.8
156.19717	16.8
157.02661	27.2
159.25134	7.2
161.2545	11.4
163.20053	24.2
164.216	15.7
165.19504	15.3
166.17851	5.8
167.15581	27.7
168.43236	7.7
169.1476	49.8
170.03998	7.1
172.16512	3.7
174.25143	4.9
175.19131	19.0
176.05659	8.1
177.14816	105.3
178.20682	3.4
179.19443	12.2
181.1797	29.5
183.17761	22.5
184.25143	10.5
187.16757	9.1
188.2019	7.2
189.25397	10.3
191.24786	12.5
191.98795	5.3
194.09859	8.7
195.14606	11.3
196.06702	13.2
197.16148	39.8
199.12622	17.6
201.12512	10.0
202.26996	7.1
203.1626	26.8
204.29413	21.1
205.14987	8.5
206.16302	4.6
206.76743	16.6
209.1412	44.7
210.06027	31.2
211.08453	32.0
212.07669	23.7
212.95276	27.3
215.30341	37.3
218.10405	14.2
219.1846	18.6
220.14392	5.5
221.30057	8.4
223.21631	40.4
225.18808	24.8
226.1033	24.7
227.23181	23.3
228.10843	9.4
229.20972	29.6
230.36246	9.3
231.25342	11.1
232.05856	4.8
233.13452	17.5
233.9458	6.9
235.00696	15.0
236.97556	48.2
238.23163	12.2
239.1236	17.3
241.54083	28.4
243.28232	33.7
244.35892	4.5
245.28003	47.2
246.51569	3.7
247.18222	22.9
249.15479	55.7
251.17627	58.9
253.2002	19.2
255.14926	59.9
256.61746	31.3
257.35205	13.4
259.18979	36.6
260.17117	5.9
261.50812	17.0
263.1272	45.8
264.27618	37.3
265.32477	31.0
267.25488	21.2
269.04953	38.1
270.09085	29.9
271.23001	46.2
272.20853	8.3
273.12076	47.8
275.20151	58.3
276.3735	15.1
277.20679	41.2
278.93921	44.4
280.33179	22.2
281.155	50.5
282.08551	13.2
283.16925	50.9
284.71713	80.3
285.39651	61.8
287.3754	31.3
288.17831	24.2
289.17368	34.6
290.10187	9.3
291.17752	26.1
292.23599	15.8
293.19495	54.8
295.13705	31.1
296.48233	10.1
297.22342	30.9
299.17145	45.3
300.16788	15.5
301.09708	15.4
302.18231	35.9
303.16263	46.5
304.23849	36.1
305.21066	36.9
307.13635	70.6
309.2598	69.4
310.31046	5.7
311.3541	8.9
312.7193	53.8
313.40295	39.7
314.35681	7.6
315.17627	31.1
317.65366	20.7
319.18784	65.2
320.48615	8.2
321.31281	20.6
323.26883	35.4
325.16513	54.2
327.15445	81.4
328.25504	29.4
329.2847	124.4
329.92755	8.1
331.09705	9.8
332.50046	8.7
333.21741	102.7
334.31958	23.3
335.18631	35.5
336.30768	13.7
337.27298	25.1
339.11258	37.3
340.2782	20.4
341.14218	64.1
342.16711	2.6
343.2478	82.5
344.26321	22.0
345.15778	94.8
346.00797	43.5
347.29202	104.9
348.08817	11.7
349.17426	53.1
350.48309	5.2
352.18155	16.9
353.17783	67.6
354.42654	7.6
355.27835	47.4
356.22629	22.8
357.31073	72.1
358.23477	12.1
359.26846	75.5
360.19217	16.3
361.18338	45.3
362.23541	50.7
363.30731	10.7
364.38458	19.4
366.40118	15.2
367.20752	25.4
369.2016	3.3
370.71405	13.7
371.32095	32.9
372.35049	3.2
373.24631	84.6
374.34216	34.1
375.22781	51.1
376.22891	10.3
377.23264	21.0
378.41812	21.9
379.32349	21.3
380.4155	4.3
382.89395	37.0
383.60999	6.0
384.33878	2.6
385.23734	96.2
386.4826	7.1
387.27472	54.0
388.25015	9.0
389.15039	65.9
389.85431	24.9
390.58408	4.5
391.38785	28.8
393.01752	29.3
394.26334	9.2
395.50323	14.0
397.26147	48.6
399.17935	46.7
400.53198	29.6
401.23325	52.1
402.17596	4.6
403.2381	31.8
404.20755	16.6
405.58459	82.1
406.44638	11.5
407.32474	16.0
408.3653	6.3
411.37076	9.9
412.45081	6.1
413.07782	20.2
414.4538	14.7
415.31888	49.8
416.21356	74.6
417.3421	383.2
418.33838	20.4
419.3028	33.4
420.04065	11.6
421.06973	16.5
423.5769	8.7
426.10785	8.8
427.28931	64.7
428.00446	8.6
429.12595	83.4
430.173	29.8
431.29364	36.7
432.16702	5.7
433.31726	127.6
434.46591	21.4
435.33978	57.4
435.96158	12.8
438.40381	12.8
439.31235	3.6
440.27283	17.2
441.34747	23.1
442.60474	17.8
443.31378	70.6
444.18414	8.7
445.33606	48.4
447.40921	56.0
449.21744	19.1
450.18091	4.1
451.33304	25.2
452.37198	41.0
453.42551	84.5
455.10272	30.4
456.15833	4.6
457.38727	57.6
458.40103	8.5
459.36844	231.2
460.64627	18.4
461.64658	18.3
462.37189	5.0
463.28369	39.9
464.61456	16.3
465.30109	35.2
466.61145	20.3
467.54694	6.9
468.48517	5.0
469.38824	34.3
470.49567	33.8
471.46667	79.1
472.43414	36.8
473.30472	107.7
475.34729	35.4
476.38385	4.0
477.39563	12.6
478.43845	10.1
483.50436	40.4
484.34259	53.9
485.44229	144.9
487.23694	441.4
488.43637	31.8
489.37601	283.8
490.36569	15.8
491.47806	37.5
492.69208	18.4
493.39413	12.7
495.33496	43.2
496.25897	47.0
499.36313	23.5
500.51205	25.3
501.49905	146.2
502.80154	93.6
503.41373	183.3
504.55109	17.8
509.29218	23.6
510.98465	122.7
511.77344	155.1
512.48578	183.3
513.42236	17.7
515.40717	36.2
517.2536	28.6
518.33472	8.7
519.42023	45.6
520.53809	27.8
521.33582	10.8
524.83337	5.3
525.70099	5.5
526.81561	9.1
528.4895	494.5
529.4585	2301.7
530.36029	1042.3
531.21942	17.8
532.31189	28.1
536.49707	39.3
538.71906	76.4
545.25165	5.9
546.46558	1597.5
547.40985	1960.5
548.28284	287.4
549.73785	3.2
556.84406	14.0
606.82733	3.7
619.94019	43.9
621.73309	13.0
646.60992	3.8
670.09601	13.3
696.70331	8.1
701.09668	17.1
701.73041	5.9
759.1637	3.3
784.61981	5.3
813.71814	12.7
828.76666	12.4
937.18463	3.1
990.61359	3.4
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009J4R
PEPMASS=547.322266
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 112.0118) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009J4R
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009J4R
SCANS=3542
ADDUCT=[M+H]+
EXACTMASS=546.314965625
FORMULA=N/A
SPLASH=splash10-002b-0234690000-6c68342e6de296e0b43b
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap Velos
IONIZATION=ESI
CHROMATOGRAPHY=LC
95.2937	3.7
99.07134	4.5
112.7107	14.4
115.02997	19.9
119.13696	16.8
121.13533	12.6
123.13597	54.1
124.10892	67.1
125.046	8.0
126.20831	12.7
127.20361	11.8
128.12943	6.6
132.98932	31.4
134.27907	4.3
137.15323	20.8
138.03842	14.6
139.11151	44.5
140.20865	7.5
141.21196	34.5
142.19307	19.4
143.30212	15.6
145.19391	15.5
146.10611	3.5
147.33202	9.0
149.0589	5.5
150.14955	3.1
151.14795	12.4
151.99754	9.7
153.13322	20.6
155.14757	30.5
156.07214	11.4
157.1591	8.8
158.15405	7.0
159.26636	6.7
160.23325	7.8
163.17371	27.5
165.11285	33.8
167.17053	24.8
168.32446	9.6
169.11337	72.7
170.18475	4.9
171.48312	12.5
172.20128	15.0
173.15436	29.5
174.32596	8.2
175.43169	12.9
177.17566	54.6
178.3934	17.0
179.07101	39.7
180.10808	18.6
181.15909	67.0
182.06926	12.4
183.13567	43.8
184.0708	13.5
185.21329	14.5
186.23506	8.5
187.1824	24.9
188.26918	12.2
189.14684	9.2
191.03642	16.7
193.15102	34.0
194.06625	3.7
195.11588	34.4
196.28316	27.4
197.16034	36.7
198.16335	3.5
199.09	8.5
200.31744	17.4
201.39923	15.4
203.24112	40.9
204.99411	19.3
206.1976	11.0
207.08968	17.6
207.70288	8.6
209.21365	37.4
211.19629	49.5
212.23697	39.7
213.14101	30.6
215.07907	29.4
216.27036	6.4
217.24156	16.7
218.2605	13.3
219.04443	16.5
221.2198	29.7
223.17365	12.3
224.13898	17.3
225.15332	27.2
226.43762	30.9
227.13632	24.0
229.06415	35.2
229.7681	32.9
230.56354	13.2
231.58228	33.0
232.34375	2.6
233.36887	45.4
235.03384	8.7
236.20578	22.0
237.17429	30.7
238.25357	15.7
239.10712	12.1
240.28021	3.5
241.19376	56.0
242.22491	9.8
243.14825	39.1
243.85886	13.0
245.1911	108.8
246.40442	13.7
247.07968	25.1
249.15698	25.0
250.14966	13.9
251.14386	44.9
252.41925	22.0
253.32858	21.6
254.43634	20.7
255.32007	40.6
257.29745	31.0
258.41815	19.2
259.28369	55.7
260.16623	12.6
261.203	23.4
262.38559	58.6
263.24054	64.1
265.2504	82.0
267.19452	23.8
267.91315	6.5
269.12439	79.8
270.34808	59.5
271.21762	25.7
273.1713	76.3
275.14478	18.4
276.05795	12.7
278.28943	10.2
279.17545	14.0
280.88538	33.9
281.53009	3.6
283.17841	23.6
284.22443	38.0
285.25488	74.5
286.24918	58.0
287.19543	52.7
288.2764	22.9
289.24265	53.4
290.41296	14.5
291.18301	33.5
292.94388	25.7
293.77243	13.4
295.04065	37.7
297.19168	35.7
299.24207	53.7
300.22845	21.4
301.28357	63.2
302.28601	51.6
303.08478	83.0
304.38678	6.7
305.26508	62.7
307.19983	16.3
308.15582	15.9
309.24933	65.5
310.26788	6.9
311.17999	25.3
312.28635	22.9
313.26636	97.1
314.19904	20.3
315.24792	52.0
316.16153	17.2
317.2128	28.9
318.2684	12.3
319.12488	47.6
321.1918	35.1
322.25681	52.4
323.24008	25.7
324.27252	24.5
325.15802	43.9
326.20758	42.4
327.13058	57.5
328.27347	21.9
329.27795	69.1
330.47244	39.5
331.27258	69.1
333.27374	24.5
334.30219	32.1
335.08875	38.4
337.07944	22.6
338.08429	13.1
339.27597	5.2
340.36111	14.5
341.26846	76.2
342.24634	76.2
343.25714	66.9
344.29309	9.9
345.29153	48.3
346.24545	36.9
347.29922	56.0
349.30362	44.5
351.15063	8.4
351.88687	11.2
353.20868	75.8
355.14212	48.3
357.02301	71.2
357.63382	3.5
358.3324	12.2
359.22192	26.4
360.2753	38.8
361.34909	47.7
362.28586	47.3
363.20712	82.4
365.3042	18.5
366.45172	14.5
367.26248	22.6
368.15472	32.7
369.24658	33.4
370.30618	26.1
371.60422	11.9
373.17084	92.6
374.18634	106.9
375.21414	28.5
376.33481	65.7
377.23355	43.0
379.14386	68.6
380.00662	9.0
381.35165	17.6
382.22101	12.4
383.22922	31.6
385.32507	37.6
387.21945	18.2
389.46194	29.9
391.08255	93.3
392.38138	6.0
393.34488	56.6
395.33875	21.3
396.18439	11.8
397.22714	9.0
398.17444	8.9
399.29221	34.8
400.3616	7.0
401.18903	68.6
402.59637	7.2
403.32874	35.7
404.4133	4.4
405.35049	57.5
407.3363	57.0
410.32773	30.9
413.41006	5.1
415.18829	117.4
416.16211	43.5
417.30475	507.4
418.0827	18.3
419.24112	40.5
420.5202	22.8
421.26282	7.8
423.37015	35.0
425.49152	25.0
427.1008	213.4
427.7836	5.2
429.45554	20.8
430.96912	44.3
431.65305	13.6
432.42462	30.3
433.26859	109.4
434.41254	2.4
435.2413	37.1
436.21802	6.7
437.20978	20.2
439.00089	20.7
440.19766	4.6
441.25818	42.0
442.52682	26.6
443.39334	58.3
444.30014	9.1
445.23636	23.3
446.1218	6.2
447.24289	83.2
448.96506	373.3
449.61737	9.6
452.23956	57.6
453.29346	84.7
454.25885	16.9
455.46042	12.5
456.45651	32.4
457.37494	29.9
458.1395	9.6
459.30972	230.4
459.93701	2.5
461.37299	48.9
465.39059	35.9
466.54745	26.0
468.16809	40.7
470.34006	101.5
471.23605	87.4
472.36581	67.4
473.3432	137.2
475.32764	54.6
477.23087	9.3
479.40146	3.9
480.51913	13.3
481.25244	14.6
482.52081	6.4
483.34213	16.4
484.34363	114.8
485.38168	90.9
486.80386	58.7
487.46088	195.1
488.52557	55.7
489.35629	218.8
489.98868	10.0
490.69	15.2
493.29321	21.9
494.37799	42.7
496.33215	44.7
497.77551	25.6
499.18713	24.3
500.14362	56.2
501.32715	127.2
502.69339	142.0
503.53464	152.9
504.50491	24.8
505.50192	5.0
511.3703	107.7
512.33606	330.0
513.51495	28.2
515.21924	74.1
517.56073	34.8
519.38922	32.1
528.53961	358.2
529.34534	1134.5
530.31329	850.2
531.54877	5.7
532.37201	35.5
536.31714	173.3
538.82159	164.6
540.10541	24.5
541.60144	73.6
546.60583	622.4
547.37469	1080.5
548.3042	164.2
600.00653	12.0
609.52423	11.6
635.35803	16.2
679.91107	50.4
721.35413	4.1
725.6745	12.3
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009J4S
PEPMASS=547.321228
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 112.0107) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009J4S
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009J4S
SCANS=3543
ADDUCT=[M+H]+
EXACTMASS=546.313928027344
FORMULA=N/A
SPLASH=splash10-002b-0124590000-9cf80b51c8fb534feedf
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap Velos
IONIZATION=ESI
CHROMATOGRAPHY=LC
109.08668	14.1
112.01292	4.3
115.11395	6.7
118.12881	3.1
118.98701	22.8
121.10061	12.0
122.97611	94.6
124.3372	17.7
125.10971	25.9
133.19633	38.5
134.17432	7.5
135.13574	33.9
136.18256	3.5
137.11768	12.9
138.01917	21.2
139.04744	37.1
141.07907	9.0
143.0417	7.4
144.995	6.5
147.10345	16.8
148.16481	5.0
149.12683	44.9
149.93117	11.6
151.13609	20.0
153.17819	35.9
154.04037	22.2
157.05231	36.5
158.1626	14.5
159.06354	24.5
161.16628	18.4
163.23526	16.8
165.24927	13.1
166.073	8.5
167.2085	33.2
168.08334	4.1
169.14059	39.5
170.35242	7.6
171.00761	4.4
172.27771	9.8
173.27676	6.0
174.28824	8.0
175.26517	36.9
177.12674	44.5
179.10921	59.4
181.24887	29.5
183.08687	24.7
184.43718	29.7
185.17325	13.5
188.02299	5.5
189.20108	4.0
191.1832	23.5
193.25703	17.1
193.99635	14.6
195.18782	8.8
196.30524	11.6
197.2818	45.3
199.26035	21.2
200.1781	13.5
204.05794	15.8
205.10138	7.4
207.08627	31.8
209.1304	30.6
210.08966	14.2
211.09444	28.3
212.07944	16.7
213.11771	22.9
214.2216	9.3
215.09943	21.5
216.22977	13.4
217.03152	18.2
218.00089	4.4
219.28415	16.5
221.21143	44.4
222.17535	11.0
223.14563	26.4
224.22278	6.9
225.46866	21.2
226.26794	6.1
227.07019	56.1
228.10187	25.0
229.15884	13.3
230.49747	5.1
231.10541	23.6
232.21399	18.3
233.14166	31.6
234.24219	21.5
235.22678	24.7
236.23529	5.3
237.12555	43.2
238.24411	9.3
239.18494	17.8
241.21466	23.5
242.90826	11.1
244.11337	8.9
245.22189	54.2
246.11987	4.8
247.45593	28.2
248.18088	6.3
249.16815	56.8
250.05112	3.3
251.15063	15.2
252.17368	8.9
253.15955	62.8
255.19891	58.7
256.24176	15.5
257.30969	21.1
258.24863	9.8
259.1593	63.9
260.01068	7.9
262.3895	74.4
263.13599	46.2
264.22614	5.7
265.31061	37.8
266.25061	5.2
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268.20554	21.6
269.15601	84.4
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272.12115	12.8
273.43799	98.8
274.06979	21.8
275.16275	33.7
275.89099	21.2
277.30127	27.0
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280.2674	29.7
281.03461	6.8
282.21161	22.0
283.0752	22.3
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286.17398	46.8
287.13754	66.1
288.02722	18.3
289.26624	65.0
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292.16333	11.0
293.0321	20.2
294.48166	10.4
295.0903	14.5
296.01077	32.1
297.14633	12.4
299.19785	2.7
300.25409	12.7
301.08264	9.0
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305.22641	112.8
307.20294	48.7
308.29034	11.8
309.38937	89.8
311.18671	61.1
311.8945	8.8
313.29456	21.7
314.3887	24.5
315.50171	45.8
316.27386	11.0
317.18274	35.4
318.23386	21.9
319.23242	4.5
320.68274	33.7
321.3801	15.9
322.35443	12.4
323.2348	40.8
324.01697	14.7
325.23578	53.4
325.86475	9.3
327.19998	49.0
328.28326	22.0
329.27856	74.0
330.40353	21.1
331.38852	23.0
332.17847	13.2
333.2825	75.7
334.30286	27.5
335.20578	71.4
336.24146	21.7
337.25296	16.3
339.26538	47.4
340.3772	7.9
341.2327	43.6
342.48099	34.0
343.30939	55.1
344.5289	70.3
345.30096	53.6
346.10159	9.4
347.30017	95.3
347.98126	12.3
349.1752	45.7
350.16315	10.0
351.18683	6.7
353.2851	31.8
355.17297	73.0
357.0094	144.5
358.31042	23.5
359.28421	31.2
360.35455	37.0
361.24796	103.6
362.19754	43.5
363.1749	38.2
364.41992	8.3
365.33191	29.6
367.33267	20.2
369.15878	27.2
371.26135	83.9
372.46313	28.0
373.18918	139.8
374.16483	48.5
375.27533	40.5
377.32025	32.5
379.24539	51.2
380.8591	20.0
381.99054	12.1
383.45541	89.7
384.34058	23.6
385.2966	35.1
386.42728	23.3
387.21609	44.5
388.25348	17.4
389.24329	25.0
390.26526	4.9
391.383	56.6
392.29251	4.8
393.35385	38.3
395.50137	40.9
397.31638	59.2
398.99579	38.1
399.61374	18.4
400.54617	6.3
401.20654	42.9
403.25003	133.0
405.21506	68.9
406.81445	12.4
407.42297	29.8
409.2973	37.9
410.37723	8.9
411.30182	32.9
412.23856	24.8
413.43893	46.5
414.34467	36.4
415.05203	41.6
416.16257	84.9
417.26532	350.6
418.16077	6.2
419.30176	19.6
420.2475	28.7
421.43298	33.3
422.50555	10.5
424.35825	17.9
425.21094	12.0
426.2175	63.9
427.2251	81.7
428.50003	25.2
429.29449	22.7
430.63904	14.1
431.31793	65.4
433.22943	104.6
434.34198	49.3
435.33551	82.8
437.54697	18.3
441.1293	43.1
443.35608	127.9
444.08966	3.5
445.24799	112.0
446.45944	49.7
447.49249	60.3
448.96954	59.4
450.20886	10.4
451.10947	38.9
452.36829	16.6
453.34146	28.6
454.38547	17.3
455.3981	30.9
456.40289	3.9
458.29199	59.2
459.28314	255.1
460.2998	26.0
461.47736	79.6
462.38068	17.2
463.26678	18.6
465.39856	48.3
467.44333	25.0
468.34198	38.3
470.2829	128.9
471.28336	80.5
472.298	36.3
473.37173	147.3
475.2424	70.0
476.21228	3.3
476.92856	15.4
477.58798	5.7
480.11731	20.1
480.88165	13.1
482.35471	30.4
483.50391	45.2
484.75708	86.4
485.53156	52.0
487.21887	468.2
488.14459	51.4
489.33191	262.2
490.21646	35.1
491.34756	12.1
493.42175	8.2
494.40228	14.3
495.18207	5.9
496.44885	36.3
498.57877	9.3
500.60913	106.3
501.38721	144.4
502.37839	12.6
503.29431	149.5
504.08704	2.2
505.30249	51.0
506.13693	1.6
511.31378	177.0
512.27856	165.7
513.09167	80.6
514.72601	12.1
515.37946	49.6
516.17609	8.5
517.40002	56.4
519.47198	46.6
520.29675	58.7
524.31287	31.6
525.91058	11.6
528.50482	381.0
529.4129	1678.2
530.37811	1030.9
531.18414	6.0
532.43329	11.1
538.65649	231.6
546.36707	807.0
547.40118	1324.8
548.42303	152.9
564.93542	13.4
636.6167	12.0
637.93994	28.4
652.31958	3.3
696.68732	9.4
723.76831	16.0
741.56183	3.1
775.81635	6.0
784.57465	8.6
785.76196	2.7
972.18231	5.7
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009J4T
PEPMASS=547.321655
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 112.0112) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009J4T
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009J4T
SCANS=3544
ADDUCT=[M+H]+
EXACTMASS=546.314355273438
FORMULA=N/A
SPLASH=splash10-0002-0257980000-055f57220096f4188e76
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap Velos
IONIZATION=ESI
CHROMATOGRAPHY=LC
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111.19201	3.0
119.42655	5.7
121.17998	10.9
122.19496	6.2
123.05582	14.1
127.33863	3.7
128.9169	4.7
131.11534	12.6
132.32913	6.7
133.13321	39.6
135.36194	30.6
137.15266	41.9
138.08725	6.9
139.12195	16.0
140.00372	7.3
141.23352	20.7
142.89751	2.9
144.07619	3.5
145.47388	5.3
146.85112	36.1
148.99968	11.0
151.12904	16.6
153.12552	14.5
155.07112	10.8
157.05289	7.6
158.07436	8.3
159.15578	21.8
160.16606	10.6
161.09589	33.2
163.23755	28.6
164.12254	15.8
165.21428	8.4
166.23212	9.0
167.20541	39.2
168.19553	12.3
169.40027	11.5
170.23955	10.3
171.12334	4.4
173.21332	15.0
175.05011	15.5
175.92548	14.5
177.18289	41.9
178.29005	3.0
179.16577	28.2
181.10669	33.6
183.0983	23.2
185.18054	12.0
186.34048	3.4
187.24252	19.5
189.08392	13.1
191.1713	40.5
193.27475	8.8
195.07965	33.3
197.13525	38.1
198.25214	5.9
199.1985	55.0
201.16083	11.4
202.06296	26.2
204.08017	8.1
205.21313	23.6
206.15295	6.8
207.21249	23.3
209.16202	53.5
211.22156	70.2
212.21741	27.8
213.15857	13.2
214.52069	10.3
215.12631	24.3
217.16957	35.2
218.1507	4.1
219.15326	61.4
221.04913	33.4
223.18484	11.2
225.28442	17.5
226.2092	4.9
227.22897	12.2
228.01419	2.6
229.08008	38.3
230.07831	3.6
231.17462	12.8
232.17526	7.3
233.15558	28.7
234.11966	20.3
235.12515	31.1
237.25522	136.8
238.25467	8.6
238.98328	9.7
241.46866	25.4
242.16049	2.5
243.20401	18.8
244.36368	25.2
245.24548	47.1
247.09192	37.4
248.28928	13.5
249.25037	32.8
250.60571	22.9
251.6398	34.4
253.25931	31.5
255.13687	50.0
257.23889	39.1
258.51279	21.1
259.19931	39.8
261.2547	53.2
263.25104	75.3
265.23575	115.3
267.24112	91.4
268.0434	8.8
269.27115	99.0
270.13907	19.3
271.12405	74.8
273.17743	17.8
274.34393	23.8
275.22098	63.8
276.17197	17.7
277.18185	70.4
278.62997	10.1
279.37714	41.2
280.54031	9.8
281.22452	55.0
282.10513	3.4
283.13034	47.7
283.89407	26.7
285.11133	81.3
286.30206	32.7
287.22684	74.5
289.28656	58.1
290.27393	44.1
291.2699	34.7
292.08337	8.4
293.08347	47.2
293.69458	6.2
295.37784	20.2
297.23859	55.0
298.26337	3.4
299.2182	31.3
300.24088	10.8
301.24539	66.9
302.23456	19.1
303.13907	121.1
304.17593	21.0
305.33163	9.1
306.14285	16.9
307.14056	22.7
309.18201	113.0
310.16891	49.0
311.24066	200.0
311.8656	5.2
313.12085	39.9
314.47839	4.4
315.19629	19.2
316.25751	17.8
317.13766	34.7
318.27774	11.1
319.32123	91.2
320.38232	18.5
321.30176	39.6
323.3226	43.2
325.33542	14.6
327.34375	62.4
328.22134	28.2
329.29034	71.4
330.26056	6.8
331.28192	111.4
332.32153	73.0
333.17984	69.8
335.23193	52.1
336.34116	14.5
337.32126	65.1
339.28372	60.0
341.2399	37.5
342.34503	20.8
343.30237	61.3
344.38019	15.4
345.26105	53.1
346.42258	13.4
347.29752	66.3
348.33005	3.9
349.25174	23.0
351.21915	57.6
353.30298	63.3
355.30634	71.7
356.32617	22.9
357.26376	86.0
358.62851	22.4
359.38947	74.7
360.3298	17.4
361.37769	69.5
362.55173	32.5
363.2872	71.5
365.36069	63.5
367.28882	50.5
369.42072	16.0
371.29599	30.4
372.6666	20.4
373.29712	72.0
374.26752	48.1
375.19717	97.5
376.26108	8.1
377.27115	84.8
378.435	12.1
379.33313	45.3
381.23865	45.3
382.30954	25.1
383.22394	121.7
384.24887	6.3
385.04944	19.8
386.08694	32.2
387.30795	54.7
389.3013	61.8
391.36517	69.9
392.61078	20.7
393.47418	60.8
395.26761	36.5
396.53699	7.9
397.31537	30.5
398.0137	4.8
399.25882	13.3
400.25421	2.9
401.29614	56.0
403.15448	65.3
404.21283	4.8
405.29288	36.9
406.24756	16.5
407.31317	19.9
409.23849	53.6
410.42557	13.6
411.25418	5.2
412.30554	6.4
413.18719	33.5
415.24515	75.6
416.33621	29.6
417.3186	345.2
419.43201	36.3
420.43634	9.1
421.85986	28.1
423.2196	27.5
425.01602	6.3
426.42419	7.5
427.24771	26.5
428.63199	37.0
429.43585	31.2
430.11996	8.8
431.2623	37.0
432.63263	53.7
433.38589	207.1
434.22302	4.3
435.09155	4.9
436.05112	9.3
437.26392	12.2
439.12479	5.1
440.32513	2.9
441.48404	49.8
443.23236	122.4
445.19971	37.2
447.26703	159.7
449.3335	32.7
451.26953	18.1
452.4101	4.4
453.36517	42.7
455.2565	13.8
457.32394	35.5
458.45996	50.3
459.35825	204.3
460.04645	16.4
460.67072	8.5
461.38101	27.9
462.35257	49.4
463.28302	7.6
464.12122	4.0
465.16559	422.4
466.03189	43.7
468.52454	22.1
469.27142	17.0
470.31778	36.9
471.42004	93.2
472.28806	27.6
473.30313	95.2
474.24057	21.6
475.29227	18.3
477.45459	21.4
478.57809	4.7
479.41275	17.9
480.59286	6.7
481.28793	11.2
482.44522	3.0
483.30203	7.9
484.22873	18.1
485.51468	59.4
487.24689	474.8
488.37875	48.3
489.19742	324.6
489.84979	7.6
490.55054	11.1
491.58591	9.4
493.3537	14.0
494.42194	13.4
495.09995	12.1
496.33383	20.9
497.27603	29.1
498.50754	5.4
499.54706	31.9
500.19592	11.9
501.35031	114.8
502.45566	24.7
503.27203	281.9
508.92581	30.4
509.78577	9.7
511.52069	62.1
512.26794	147.4
513.2605	45.4
514.68317	41.6
515.54156	19.1
517.30774	27.3
519.65222	7.8
521.88477	13.0
527.52319	7.3
529.30872	717.3
530.39301	339.1
532.52045	12.8
536.43768	14.6
538.10547	67.8
538.90076	31.8
546.5437	294.8
547.44196	1575.8
548.32996	135.9
635.85175	27.3
655.60132	3.8
661.46558	8.5
689.22363	9.3
696.77484	19.3
740.60309	12.3
741.48779	3.8
806.45032	10.8
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009J4U
PEPMASS=547.320618
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 112.0101) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009J4U
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009J4U
SCANS=3545
ADDUCT=[M+H]+
EXACTMASS=546.313317675781
FORMULA=N/A
SPLASH=splash10-002b-0134590000-2f684ca4215ad5e84f5c
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap Velos
IONIZATION=ESI
CHROMATOGRAPHY=LC
99.2503	4.6
101.17273	5.0
109.19783	5.5
111.00742	8.5
113.08157	10.2
115.09447	22.3
123.05036	20.3
124.09085	11.7
125.26585	13.2
126.2107	8.1
127.00905	6.8
128.08522	6.2
133.05099	25.1
136.41422	3.3
137.22089	44.2
138.24907	11.8
139.13831	35.1
140.17535	5.4
141.24034	36.2
146.17049	3.4
149.09412	11.9
150.09042	8.2
151.14532	24.2
153.14708	46.3
154.25931	9.3
155.17325	58.8
156.10533	2.9
157.20096	25.5
158.13116	7.4
159.09076	9.5
161.15652	7.7
162.01181	7.9
163.34056	5.4
164.19672	5.7
165.24228	24.6
166.04405	5.6
167.02448	25.7
169.01714	46.3
170.2668	11.1
171.12796	5.1
172.11528	11.4
173.01915	16.5
174.91867	12.7
177.183	34.3
178.22345	27.6
179.13959	48.2
180.13344	5.1
181.12979	19.8
183.17944	29.5
184.34659	10.8
185.29475	14.5
186.244	12.1
186.95911	3.6
189.11356	33.5
191.17226	33.8
192.29617	8.9
193.1821	14.7
193.98029	7.2
195.14455	24.1
196.12299	9.7
197.18713	12.5
199.11102	13.5
200.28928	2.6
201.16733	7.8
202.03992	3.5
203.25409	5.6
205.1376	10.5
207.10576	27.6
207.92255	4.1
209.11996	20.6
211.13054	53.9
212.14252	20.8
213.16211	28.3
214.35913	7.0
215.21327	26.5
216.08539	4.8
217.15404	13.9
218.25851	17.8
219.15234	25.0
220.51025	2.4
221.1266	71.5
223.15866	39.5
224.3338	6.7
225.17578	15.7
227.27609	39.6
229.17404	44.4
230.10892	38.1
231.16971	6.8
232.34525	7.5
233.21588	23.6
235.30099	38.8
237.15714	21.8
238.25876	5.9
239.18753	36.5
240.39001	25.1
243.18042	33.8
244.18707	2.5
245.15338	58.5
246.29706	27.4
247.18185	4.0
248.24329	19.6
249.32889	29.9
250.22348	12.1
251.17941	38.9
252.12689	11.5
253.20541	21.2
255.01007	58.0
257.17093	34.1
258.18356	5.1
259.23117	48.2
260.20386	5.7
261.20572	47.2
262.35037	20.2
263.24423	24.0
264.0593	30.4
265.18491	20.0
267.20343	53.8
269.29434	47.2
270.21564	21.5
271.3551	20.3
273.314	67.3
274.41022	15.4
275.30148	12.3
276.28122	21.5
277.12854	6.9
279.28278	34.8
281.04703	54.5
283.22366	25.3
284.22067	35.6
285.24261	55.8
286.16229	38.6
287.26645	53.9
289.21524	31.6
290.17447	20.1
291.28027	23.7
293.31485	9.4
294.75772	6.4
296.04376	42.5
297.22549	27.6
298.1933	8.4
299.22006	58.8
300.3566	48.7
301.29242	55.1
302.33527	55.5
303.26721	34.0
305.12549	45.8
307.2052	17.9
309.2565	29.5
311.18085	22.2
312.45425	28.0
313.28571	10.1
315.19849	19.7
316.20752	2.8
317.27322	6.6
318.47549	28.0
319.24377	60.2
321.29547	34.2
322.27002	8.5
323.22095	27.1
324.35394	20.8
325.19122	43.0
326.25797	7.1
327.328	19.7
328.34778	24.3
329.28598	86.7
330.4183	62.2
331.38513	33.5
332.32819	83.2
333.35367	63.9
334.26321	2.8
335.21756	47.8
337.2045	7.6
338.27072	10.5
339.2666	42.0
340.24399	13.8
341.20956	119.6
342.31989	27.5
343.25159	32.4
344.67453	16.0
345.5137	38.7
346.27585	5.4
347.29816	38.3
349.12039	20.1
350.41431	5.3
351.34744	29.0
353.36572	26.1
354.32663	23.4
355.32257	23.7
356.12747	5.5
357.28189	92.3
358.34369	23.6
359.20047	87.0
360.36612	16.8
361.27148	40.6
362.36169	44.7
363.216	42.6
365.34738	50.3
366.2821	24.5
367.35126	24.4
368.03577	6.1
369.3161	33.8
371.10977	19.2
372.34729	7.0
373.34952	53.4
374.25259	85.3
375.20956	9.0
375.85181	7.5
377.18979	17.5
379.37369	12.7
381.29419	19.2
383.2366	38.3
384.34485	3.0
385.27408	43.8
386.25632	21.9
387.33371	74.8
389.19107	71.0
390.59564	4.1
391.60931	6.6
393.34171	4.1
394.98636	12.4
397.30908	33.1
399.27011	18.1
400.49979	40.1
401.38397	59.5
402.33624	25.8
403.31677	31.2
405.3208	64.2
406.09756	6.8
407.49228	35.5
409.19986	32.7
410.44644	10.0
411.4183	19.4
412.48575	4.9
413.42505	18.3
414.18652	7.7
415.31628	101.4
417.25775	479.2
418.42252	44.7
419.26828	9.6
420.3656	16.2
421.38452	9.3
423.70288	9.4
424.33752	11.4
425.37146	13.7
427.34518	117.4
428.22467	14.1
429.27237	39.1
431.19687	58.2
433.19888	31.0
435.48578	33.8
437.16391	3.7
441.38239	32.2
442.02469	19.7
443.36444	63.3
445.26059	76.0
446.6882	34.7
447.509	38.0
448.11493	20.8
449.10236	150.9
451.54153	2.5
452.3129	11.7
453.29294	32.2
455.89886	16.2
457.26636	54.4
459.24561	173.3
460.33377	7.8
461.2124	19.4
462.12384	3.4
465.45493	46.4
466.6582	30.8
467.38278	9.7
469.58453	44.8
470.60657	33.9
471.36356	107.4
472.52618	43.4
473.28784	37.1
475.2146	46.4
476.39111	12.4
478.54083	16.8
480.46274	40.9
483.38715	45.9
484.37631	63.8
485.53906	76.8
487.28809	312.6
488.50388	50.0
489.3931	185.0
493.46844	6.3
494.35748	28.8
496.49121	32.9
497.32471	26.2
498.39883	12.8
499.24557	23.8
500.92545	29.0
501.53226	143.9
502.70294	32.7
503.52472	174.8
505.32745	40.7
506.25607	14.0
510.42499	19.3
511.51025	109.0
512.40619	258.6
515.41455	38.6
517.2959	14.3
519.3736	38.7
524.99158	8.3
527.39343	7.9
529.20056	1190.4
530.30011	673.3
531.22784	5.0
532.26202	59.3
536.46899	109.2
539.15564	99.5
541.71619	130.5
546.50995	679.5
547.34137	1482.6
548.42065	121.5
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009J4V
PEPMASS=547.320862
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 112.0104) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009J4V
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009J4V
SCANS=3546
ADDUCT=[M+H]+
EXACTMASS=546.313561816406
FORMULA=N/A
SPLASH=splash10-016r-0346790000-ad2f8559a7db10dddbf1
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap Velos
IONIZATION=ESI
CHROMATOGRAPHY=LC
95.20522	3.4
97.36438	6.5
99.03702	2.6
107.12032	8.7
111.24988	7.2
112.37636	3.4
113.07904	3.2
115.12423	16.8
116.10994	7.6
117.2793	3.1
119.09626	18.0
121.13315	24.9
122.18346	5.0
123.08511	66.9
124.11232	10.3
125.08018	12.3
127.09045	15.1
127.9625	16.3
131.20543	8.3
133.25381	10.8
135.0927	16.8
137.16309	18.4
138.19678	7.0
139.20355	26.8
140.25671	5.3
141.13409	38.0
142.15143	15.1
143.21593	2.0
145.17505	11.0
146.9801	5.5
149.17841	49.2
151.1257	33.1
152.27036	3.8
153.01016	75.0
154.14891	13.6
155.10977	18.9
156.14702	3.1
157.04254	39.5
158.09879	21.4
159.19394	28.6
160.15448	3.7
162.12125	15.5
163.05029	16.9
164.0583	14.9
165.10654	144.4
167.14868	24.1
168.20493	6.3
169.04367	34.5
170.08078	13.5
171.09979	10.4
172.16776	7.3
173.1712	9.0
175.18262	23.8
176.94653	129.3
178.14648	17.9
179.17166	40.6
180.21375	4.5
181.18936	28.5
183.21527	38.1
185.03308	5.4
186.1853	3.9
187.13379	23.5
188.22906	5.7
189.4413	12.4
191.12497	26.7
192.13959	7.4
193.12598	16.2
194.1039	5.9
195.24089	24.0
197.08124	34.0
198.17407	11.6
199.09973	38.3
200.16846	27.1
201.3278	33.8
203.28534	17.1
204.10562	13.5
205.41034	4.9
207.18811	34.6
208.28987	13.2
209.2547	40.2
210.29407	4.9
211.13942	38.7
212.16702	12.0
213.18961	8.1
214.30257	19.4
215.05588	16.5
216.27171	6.5
217.0332	7.9
218.19394	4.6
219.23257	23.6
220.05374	2.5
221.12753	5.0
223.02725	45.5
224.21106	23.6
225.15323	28.9
225.96072	4.2
227.1467	47.2
228.06198	8.2
229.30481	45.0
231.27658	27.5
232.23096	36.5
233.14359	41.9
234.22061	2.1
237.05237	143.4
238.19275	12.6
239.29996	14.9
240.26813	15.7
241.40906	16.4
242.25891	11.0
243.17511	47.8
244.04031	12.8
245.26657	36.3
246.18878	6.5
247.03516	14.3
248.12875	4.0
249.21057	22.2
250.24103	10.4
251.22333	11.5
251.97598	12.9
253.16849	49.6
254.14883	33.0
255.20584	21.7
256.31204	12.8
257.27573	11.7
258.27356	32.4
259.27866	43.9
260.30853	29.8
261.16049	4.4
263.0419	52.2
265.20328	28.8
266.06235	3.4
267.35904	4.4
268.31253	3.6
269.1474	94.0
270.21136	33.2
271.14603	61.7
272.2439	3.3
273.05127	5.6
275.18738	17.7
276.23047	3.6
277.14374	40.6
278.12448	11.4
279.3493	11.8
280.43979	11.8
281.32974	10.6
282.40857	13.9
283.20627	54.2
285.13611	60.5
286.26147	64.0
287.10425	29.5
288.11737	17.0
289.15918	64.0
290.48148	6.3
291.21234	53.2
292.26495	37.2
293.05939	14.4
295.13028	105.8
296.26093	15.6
297.05353	15.7
298.2135	23.9
299.05341	56.0
300.25381	30.2
301.30478	38.4
302.32898	35.1
303.30402	63.6
305.18002	29.2
307.29944	32.5
308.2045	31.4
309.3501	9.7
310.46912	30.2
311.3277	259.4
312.31097	40.3
313.39468	55.1
314.18741	13.6
315.29791	49.6
316.18506	5.0
317.28665	17.3
318.28006	13.0
319.17068	38.2
321.42197	3.4
322.3782	16.4
323.1478	16.8
324.36633	26.6
325.185	40.5
327.18732	25.2
328.24438	36.0
329.27921	71.1
330.34372	18.1
331.3316	28.3
332.03247	4.9
333.14435	25.6
334.19275	7.1
335.12518	49.5
337.38083	11.4
338.26862	3.1
339.19601	39.5
341.16647	308.1
342.20978	45.9
343.19373	30.2
344.42706	16.2
345.24655	84.4
346.29889	46.4
347.2933	44.3
348.52307	23.8
349.20413	26.8
350.44498	26.4
352.99454	40.1
355.11395	13.5
356.05066	3.2
357.29755	81.7
358.28348	33.6
359.26663	64.3
361.09918	91.0
362.22269	76.0
363.19342	33.9
364.30905	2.7
365.47433	34.9
366.27258	14.6
367.4397	16.1
368.216	13.9
369.43384	3.6
370.23694	15.6
371.23621	171.0
372.38217	3.9
373.21509	19.6
374.20557	49.2
375.22528	29.6
376.45877	21.2
377.26007	19.7
379.21985	28.2
380.48544	4.5
381.31369	4.0
382.35355	17.3
383.50601	21.3
384.41672	22.6
385.13718	5.4
386.25894	16.4
387.36029	48.5
389.40491	66.6
390.29108	4.2
391.32858	43.5
391.94852	4.9
393.33249	57.1
395.18198	27.5
397.19064	12.5
398.19525	5.1
399.26419	28.1
400.16934	12.6
401.3399	46.6
402.57202	46.6
403.2883	42.8
405.38712	62.7
407.20258	68.3
409.34879	17.8
412.14197	30.9
413.33981	40.8
414.21152	6.1
415.20285	31.3
416.18594	65.8
417.28625	382.7
418.2287	9.4
419.2038	44.8
422.33902	9.8
424.15216	13.6
425.51349	20.4
426.23215	63.0
427.18948	79.1
427.81082	18.0
429.48819	21.4
430.39435	22.1
431.39578	55.1
433.32159	107.1
434.25812	37.5
435.24579	22.2
436.11075	19.8
437.2439	26.7
438.31415	15.8
439.10748	8.7
441.32367	12.2
442.31848	20.3
443.42761	60.2
445.19257	93.3
447.45331	84.1
449.12851	194.2
450.03412	24.2
451.71262	6.1
452.98776	42.6
454.25681	9.6
455.3367	8.0
456.30276	11.0
457.35715	9.3
458.45892	45.6
459.36395	159.2
461.32889	13.4
463.38788	22.0
465.2879	23.9
466.47025	17.9
467.2652	16.2
469.10242	8.2
470.2937	123.4
471.30734	82.5
472.28278	44.3
473.27844	121.2
475.18875	27.1
476.25049	9.7
478.12265	16.8
480.47803	15.5
483.23514	66.5
484.34402	23.3
485.60104	102.2
487.25488	291.1
488.27054	28.4
489.29974	158.6
491.15759	36.6
493.27985	12.2
494.56152	52.7
495.2854	11.2
496.48807	26.9
497.26553	6.1
499.32684	43.1
500.6965	4.8
501.43317	115.4
502.81381	76.1
503.51489	91.8
504.45782	17.4
505.29355	34.4
509.34464	8.7
510.51669	33.7
511.71826	115.4
512.40869	205.6
513.40021	14.5
515.3194	1067.2
516.51868	27.1
517.40479	60.4
518.28937	27.0
519.37201	28.6
522.46246	10.7
528.42609	166.9
529.33612	1052.4
530.28833	594.9
532.17816	69.4
536.25458	36.0
538.38806	125.5
546.50531	167.6
547.36505	194.5
557.2207	20.8
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009J4W
PEPMASS=547.320801
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 112.0103) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009J4W
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009J4W
SCANS=3547
ADDUCT=[M+H]+
EXACTMASS=546.31350078125
FORMULA=N/A
SPLASH=splash10-004i-0346960000-e306d61dc60c7600e95c
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap Velos
IONIZATION=ESI
CHROMATOGRAPHY=LC
111.0164	4.4
113.13987	8.1
113.93139	4.8
115.10817	10.9
116.16161	5.1
117.93711	6.4
119.09983	23.8
121.18925	3.9
122.25781	7.0
123.02992	56.9
124.06337	42.0
125.13468	11.1
127.11623	22.9
127.96666	5.9
130.11736	2.6
131.26006	12.0
133.093	18.2
134.10777	22.5
135.14932	52.3
136.19611	13.4
137.09702	35.5
138.01082	17.0
139.15007	14.0
140.17545	5.4
141.12338	21.5
144.10902	4.6
145.11761	14.4
147.04332	35.1
149.17738	12.7
150.19749	9.0
151.10803	18.8
152.14218	5.6
153.09395	14.5
154.24678	23.5
155.21898	17.7
157.11078	37.2
158.17854	5.3
159.06032	4.1
160.22754	16.8
161.22217	12.7
163.18553	12.6
164.02744	8.1
165.1048	25.2
166.11063	8.6
167.0787	14.9
169.0083	16.8
170.06049	15.8
173.03604	10.7
176.42981	11.5
177.10851	47.3
178.11801	6.3
179.10312	8.8
181.10135	24.2
182.20255	7.8
183.24988	20.9
184.20108	8.4
185.18845	12.9
187.20908	8.3
188.18068	7.8
189.17397	18.8
190.21335	12.8
190.99734	12.9
193.21758	12.5
194.19267	4.9
195.18323	14.9
195.93288	7.4
197.06842	39.9
199.2662	11.8
201.20135	5.2
201.9747	10.6
203.02438	6.3
204.08714	6.0
207.08002	23.0
207.69411	15.5
209.20544	26.2
210.15698	7.0
211.15021	25.9
213.24344	18.3
214.01471	9.0
215.12018	8.0
216.15601	15.9
217.01709	5.0
219.14294	23.0
222.39317	37.3
223.11047	38.9
225.0235	68.6
226.14111	14.8
227.14206	39.5
228.24167	9.8
229.27573	18.2
230.24786	5.6
231.1958	21.0
232.12253	2.9
233.34689	15.3
234.28702	7.8
235.16013	36.1
237.12476	16.5
238.01605	4.2
239.21179	21.9
240.1048	15.4
240.96164	14.6
244.31396	7.5
245.14047	10.4
247.16705	41.2
249.41238	6.4
251.03015	31.9
252.02478	8.1
253.10117	44.9
255.12881	46.1
256.23547	9.3
259.22604	12.0
260.31958	10.1
261.09546	22.3
262.35837	4.9
263.12781	9.8
265.18228	9.9
267.20517	35.4
268.15057	13.9
269.21118	41.1
271.20493	14.4
272.25647	9.4
273.2244	30.2
274.1571	4.0
275.13397	35.7
278.51089	4.1
279.18854	13.1
281.00409	27.4
282.52573	34.4
283.13345	23.6
285.16727	58.2
286.11533	7.8
287.0513	43.3
289.23636	33.8
291.05508	37.5
292.03607	4.0
293.19537	26.7
295.22116	24.6
297.19287	7.2
298.99741	43.7
300.27878	34.7
301.10486	31.1
302.17163	17.8
303.44	54.8
304.20837	6.5
305.25165	42.3
307.29877	10.2
308.24976	22.6
309.23059	41.9
311.33951	69.8
312.31711	19.5
313.26538	25.9
314.21576	8.2
315.20172	3.9
317.34982	29.1
318.91473	69.2
321.34393	21.8
323.12671	25.4
325.22021	14.2
326.20792	12.9
327.22766	26.6
328.20798	18.6
329.28845	57.5
330.2536	41.3
331.21619	53.4
333.32861	39.6
334.2164	33.2
335.22537	41.8
337.17484	3.4
338.94247	29.0
340.37149	7.1
341.16177	50.6
343.31607	70.7
344.30298	15.9
345.35117	25.1
347.29056	31.6
349.29797	25.0
351.20444	6.4
353.35095	23.1
355.18854	43.4
356.49985	38.5
357.24451	93.8
357.95822	5.7
359.22464	34.5
360.38736	42.6
361.50598	66.5
362.61774	15.9
363.25793	33.0
364.03174	6.2
365.10199	5.1
366.30289	4.5
371.28592	16.9
372.36844	33.1
373.10013	49.4
374.25427	28.4
375.33255	56.8
377.22815	76.1
378.19968	6.2
379.34152	25.7
380.32962	5.5
381.23325	20.8
382.23331	5.0
383.43774	12.9
384.32489	3.2
385.28198	22.5
387.23737	51.2
388.06812	6.0
389.35721	21.1
390.12949	11.1
391.11777	54.3
393.28986	6.9
395.13245	3.8
399.2637	43.2
400.32614	33.5
401.28717	32.0
402.52563	10.2
403.2085	48.1
404.51578	15.1
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407.27045	22.8
410.4675	23.4
411.49484	35.5
412.23663	4.3
413.36713	17.2
415.17551	75.5
416.27701	66.6
417.19055	354.6
418.51456	28.9
419.20087	47.7
421.2966	26.2
423.28046	11.7
424.36014	12.1
427.14355	73.3
427.93005	35.7
429.19574	15.0
431.34863	34.0
433.01892	39.7
433.68082	2.9
434.61084	38.5
435.31967	32.6
437.40198	15.3
438.3699	8.3
440.35645	16.0
441.27002	14.1
442.20117	7.9
443.25006	44.0
445.36887	54.9
447.4183	16.6
449.13589	196.6
451.22293	13.5
452.35849	14.6
453.27423	35.8
455.26675	24.4
456.46182	9.5
457.22864	48.3
458.27216	19.1
459.34363	216.9
461.36484	35.5
462.41495	6.6
463.5535	3.2
464.367	8.1
466.33643	17.4
467.4332	21.2
469.4071	29.2
470.33777	34.5
471.28586	79.7
472.32162	31.9
473.23599	73.9
475.43692	28.9
479.26968	49.0
481.44366	5.5
483.47644	39.0
484.37631	6.1
485.39273	59.6
486.28781	12.6
487.32245	179.7
488.2471	17.7
489.31134	107.1
490.1232	5.7
491.45291	2.7
493.30396	10.9
494.27499	66.8
495.96082	39.8
498.55685	2.8
499.54553	18.3
501.44366	86.6
503.31635	109.1
505.4278	14.0
510.51767	42.3
511.71497	136.0
512.49548	117.1
513.14923	20.1
515.30341	74.8
517.22461	11.4
519.48059	8.6
521.16162	14.1
521.77411	8.7
524.97211	33.9
528.83911	346.4
529.46912	443.8
530.34955	285.8
536.39435	22.6
537.61609	29.7
538.80792	88.4
546.67407	93.8
547.46851	103.9
548.55396	16.4
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009J4X
PEPMASS=547.321289
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 112.0108) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009J4X
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009J4X
SCANS=3548
ADDUCT=[M+H]+
EXACTMASS=546.3139890625
FORMULA=N/A
SPLASH=splash10-0059-0357980000-1680afeeb60cc40553f9
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap Velos
IONIZATION=ESI
CHROMATOGRAPHY=LC
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113.08921	4.6
119.17049	17.0
120.15242	3.1
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123.08318	46.4
124.09363	10.6
125.20403	42.7
127.25142	11.2
128.22704	5.3
129.24522	11.9
133.10257	26.5
136.1481	14.7
137.02953	30.7
139.10492	20.5
140.12991	23.5
141.07155	19.7
143.01538	17.4
144.1622	3.2
144.99994	16.3
147.54146	2.6
149.1893	19.6
150.06537	5.6
151.10292	5.8
152.00378	30.0
153.09482	27.3
154.08157	4.7
157.12531	49.2
158.17148	13.3
161.07025	16.1
162.151	14.8
163.14027	10.5
165.05463	19.7
166.17859	7.5
167.22644	18.9
169.1629	64.3
171.17798	51.3
172.20566	16.8
173.19669	25.5
174.17392	21.5
175.42816	5.3
177.0733	12.0
178.12558	14.2
179.08929	45.7
179.70758	10.2
180.36322	10.8
181.11011	32.4
182.03531	8.7
183.09943	34.5
184.19531	12.9
185.09375	10.3
186.02396	15.2
188.00546	14.6
189.08557	11.5
190.10632	12.2
191.29131	8.5
193.21591	37.0
195.1322	39.5
196.1111	11.4
197.14201	32.1
198.14117	6.2
200.19609	11.3
201.13986	56.5
203.16287	3.2
204.11826	14.3
205.10103	12.5
207.42949	10.7
208.28572	9.2
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210.58043	26.0
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213.02628	20.6
215.15808	22.0
216.12526	34.8
216.93744	11.8
219.16661	49.5
223.16861	12.5
225.43851	7.5
227.17606	22.6
228.20007	5.6
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230.21783	14.5
232.19159	13.8
232.98474	8.2
234.32745	8.6
235.04263	13.1
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237.16171	15.5
238.14197	6.9
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240.5965	15.8
241.28149	21.6
243.14734	41.7
245.20032	39.3
246.37476	17.2
247.34158	11.4
249.20987	14.4
251.1228	16.1
252.12296	8.4
253.13101	8.9
253.81671	2.6
254.44217	7.5
255.18179	16.5
256.23856	21.1
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259.20218	48.6
261.2215	22.4
262.27335	13.2
263.04538	20.5
265.23267	75.0
266.202	15.8
267.19928	29.1
268.18542	19.3
269.18292	77.4
270.34244	28.4
271.23135	60.3
272.23404	20.3
273.15796	23.3
275.20413	40.9
276.18246	3.7
277.20227	38.7
279.1586	30.8
281.39374	20.6
283.01425	44.3
284.36996	21.4
285.21173	13.9
286.19482	15.0
287.22006	21.7
288.98126	21.8
291.24203	19.3
293.28046	12.1
295.14523	13.1
296.23331	7.3
297.17023	29.3
298.20044	10.6
299.13937	43.1
300.1969	5.6
301.27048	49.5
303.14578	90.6
304.19626	5.0
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307.27917	27.8
308.36234	10.6
309.35199	19.9
310.23495	3.8
311.27951	97.7
313.1528	44.5
314.55762	20.2
315.26407	18.6
316.13629	26.7
317.32059	13.7
318.28708	47.2
319.36093	28.4
320.37759	7.0
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323.23318	12.8
325.1615	51.4
327.24048	35.6
328.32416	55.5
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330.19556	16.2
331.37433	48.4
333.33246	45.0
335.44125	4.0
336.14203	11.7
337.29596	5.8
339.10513	41.5
341.21405	44.5
342.20892	26.4
343.24097	99.4
345.1394	99.3
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347.29721	28.9
348.30612	3.2
349.30222	36.2
350.36002	3.9
351.21558	15.6
353.35828	20.6
355.53482	10.3
356.58041	2.6
357.31946	38.3
358.48816	15.8
359.21826	35.5
360.32123	38.8
361.26855	56.8
362.3829	27.4
363.26447	34.7
365.24155	24.6
367.37872	11.9
368.45035	10.5
369.27762	30.0
370.28235	4.4
371.51407	8.3
372.32239	30.8
373.37537	33.9
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375.18668	10.2
376.11542	11.6
377.13272	30.0
379.11029	21.9
381.29608	8.9
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383.39508	28.9
384.16986	23.3
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387.21533	25.5
388.29007	15.6
389.56927	8.2
390.30518	25.7
391.35657	54.3
392.13745	4.5
393.25613	45.1
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395.20273	20.0
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398.2211	7.0
399.29736	52.4
400.31525	13.2
401.29593	73.2
402.27951	3.8
403.2775	32.0
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410.3056	13.2
411.358	40.7
412.32266	15.2
413.39954	7.2
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415.39093	51.0
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421.32104	21.9
426.34836	35.9
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432.55658	3.4
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462.06891	20.8
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474.89883	12.3
476.31915	14.7
478.39774	2.4
480.3833	4.5
482.39212	20.3
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485.49991	52.7
486.55734	52.6
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489.35049	144.8
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496.2674	50.3
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502.35913	53.7
503.39948	76.3
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512.39728	271.8
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514.44171	6.4
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518.1239	29.8
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525.6983	21.1
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529.41125	725.3
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537.90045	12.2
538.98108	115.6
546.41382	129.7
547.46722	175.4
548.39764	13.5
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009J4Y
PEPMASS=547.321411
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 112.0109) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009J4Y
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009J4Y
SCANS=3549
ADDUCT=[M+H]+
EXACTMASS=546.314111132813
FORMULA=N/A
SPLASH=splash10-0002-0134490000-a4dbcc03f8550e632dd4
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap Velos
IONIZATION=ESI
CHROMATOGRAPHY=LC
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99.05495	3.0
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113.13402	23.9
115.1689	55.4
116.12627	7.2
119.09815	15.6
119.97905	2.4
121.16641	14.1
122.12818	35.8
123.07953	64.8
124.10283	26.7
125.12084	20.5
126.15118	3.1
127.11728	17.6
128.08794	12.4
131.22009	17.6
132.08936	28.9
133.11472	45.7
134.06847	10.4
135.19536	5.0
137.16382	53.9
138.19701	12.5
139.14005	48.2
140.12602	27.1
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143.07741	16.2
145.20103	8.1
146.20538	6.0
147.33327	5.4
148.09827	11.7
150.23012	14.4
151.12305	40.1
153.21208	54.5
154.19705	4.9
155.19167	63.1
156.95279	47.5
157.61978	8.8
158.22366	36.5
159.06165	25.9
160.15359	22.8
161.13605	27.7
162.27605	9.3
163.19437	31.0
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165.05373	9.0
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169.05988	101.9
170.04047	9.0
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173.07437	15.4
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176.32552	19.8
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182.2088	52.2
183.0672	75.6
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186.09814	4.1
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188.21249	6.9
189.30612	13.0
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191.09956	47.9
192.21762	10.2
193.22813	75.7
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196.17636	10.6
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199.15643	38.0
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202.20399	5.9
203.28339	12.3
204.07292	29.6
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207.24915	82.1
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210.03511	34.4
211.09996	145.4
212.10916	10.3
213.29178	19.1
215.14185	42.2
216.27039	26.1
217.05014	10.6
219.21027	16.3
220.3356	4.2
221.15759	67.0
222.2049	10.1
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225.10944	3.8
226.16998	3.7
227.11929	67.8
228.0773	4.7
229.27686	8.0
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231.1178	20.6
232.33609	14.2
233.16275	16.6
234.12082	19.3
235.13055	34.3
236.17676	8.3
237.16797	67.0
238.31964	6.3
239.17188	45.2
240.10391	8.3
241.1954	37.1
242.18378	19.5
243.15112	122.8
244.23502	38.1
245.13889	82.6
247.23495	27.1
249.14963	18.3
251.45328	25.4
252.28546	15.5
253.20749	44.4
254.90942	123.5
255.63879	12.8
256.24005	10.6
257.25693	46.9
258.29642	5.6
259.07162	30.5
260.50748	8.9
261.16724	48.6
262.32489	74.5
263.13702	37.3
265.1604	68.3
266.01483	5.1
267.30969	62.1
268.11868	10.3
269.17743	59.0
270.20911	16.2
271.03247	45.5
272.22299	22.2
273.23801	67.3
274.24548	11.8
275.17044	33.1
276.25909	16.0
277.2207	15.1
278.20532	22.3
279.22891	41.0
280.37985	8.2
281.2764	22.5
282.07492	29.8
283.18372	101.1
284.24594	79.2
285.21994	176.8
286.13852	26.6
287.1572	46.8
288.22626	36.9
289.23312	28.9
291.00244	79.7
293.20633	70.8
294.18216	11.9
295.28015	78.5
296.18607	12.8
297.25101	79.2
298.23642	9.1
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300.23273	22.1
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302.25699	31.8
303.22992	77.2
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305.39673	29.7
306.0788	45.3
307.233	31.5
309.33356	118.2
310.49841	17.5
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313.22775	36.3
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315.33603	34.2
316.17007	43.3
317.36246	82.8
318.42914	61.9
319.11707	42.6
321.11569	41.1
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323.22949	55.5
324.17838	15.6
325.37622	45.4
326.55164	13.5
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328.29834	16.5
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332.13025	35.4
333.27759	85.5
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335.22122	43.4
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338.01654	17.3
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344.3616	31.4
345.15247	63.2
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348.31348	21.9
349.16626	67.7
351.35251	48.0
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362.25644	53.5
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414.49692	28.9
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420.35507	19.7
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425.52765	17.2
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433.45694	110.9
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438.29691	6.3
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446.38489	11.2
447.36835	106.4
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455.21027	26.7
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468.30151	19.0
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470.28256	124.7
471.31122	107.4
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482.75717	3.3
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486.11124	3.8
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489.28012	372.8
490.30853	21.7
491.30298	16.9
491.9277	10.6
493.48181	12.3
494.37817	50.4
495.3472	8.1
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501.46893	116.2
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503.35056	170.7
505.44476	71.9
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509.67474	12.7
510.66653	129.2
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512.34491	671.6
513.44128	45.1
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516.04486	18.5
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519.45728	22.0
520.15698	39.1
529.23987	1873.9
530.2774	1187.6
532.56628	40.0
536.38806	80.2
538.1217	29.9
538.88184	112.2
542.00653	85.1
546.44659	1052.5
547.35925	2929.8
548.3905	187.8
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009J4Z
PEPMASS=547.322327
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009J4Z
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009J4Z
SCANS=3550
ADDUCT=[M+H]+
EXACTMASS=546.315026660156
FORMULA=N/A
SPLASH=splash10-00pi-0347980000-9439cc06b2c7a9628522
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap Velos
IONIZATION=ESI
CHROMATOGRAPHY=LC
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548.33838	26.1
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009J50
PEPMASS=547.35556
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=36.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 112.0451) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009J50
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009J50
SCANS=3551
ADDUCT=[M+H]+
EXACTMASS=546.3482604
FORMULA=N/A
SPLASH=splash10-0002-0566590000-9f6c761582931ad8694e
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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1945.0575	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009J51
PEPMASS=547.36
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 112.0495) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009J51
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009J51
SCANS=3552
ADDUCT=[M+H]+
EXACTMASS=546.3527
FORMULA=N/A
SPLASH=splash10-005j-0134690000-572a3fd3bb26c32df85e
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap Velos
IONIZATION=ESI
CHROMATOGRAPHY=LC
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529.49329	1494.1
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536.17981	57.3
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546.39355	176.0
547.42133	987.0
548.12347	64.3
561.46149	60.2
564.40051	11.1
948.5097	21.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009J52
PEPMASS=547.406332
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009J52
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009J52
SCANS=3553
ADDUCT=[M+H]+
EXACTMASS=546.399032490326
FORMULA=N/A
SPLASH=splash10-0f92-0249040000-7bee28dc7e80171aa3ac
MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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102.09142	10939.1
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119.1181	2338.2
120.08063	2498.5
120.67783	1619.1
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259.20227	3308.7
304.12152	1464.9
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547.40662	91523.3
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548.41064	21320.9
558.07111	1550.0
572.8905	1851.3
END IONS

BEGIN IONS
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PEPMASS=549.450897
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 114.1404; sirius atomic difference: 8C, 18H; buddy atomic difference: 8C, 18H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009J53
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009J53
SCANS=3554
ADDUCT=[M+H]+
EXACTMASS=548.443597216797
FORMULA=N/A
SPLASH=splash10-000t-4985670000-062afc6ecfaca7ee5dda
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
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71.0855	47.3
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81.0686	43.4
82.06651	264.1
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115.07794	10.2
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131.11609	40.2
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133.43146	26.6
135.07965	88.2
135.11607	274.0
136.11963	163.3
137.05658	103.6
137.09534	514.1
137.13152	112.3
141.12376	92.0
143.1051	58.0
145.09731	122.8
147.11427	66.6
147.29897	15.6
149.09117	33.0
151.10947	18.1
153.53473	77.1
155.10794	258.0
155.14799	16.4
155.17615	8.1
156.08719	33.0
157.08511	146.9
159.11478	54.4
159.94614	65.7
160.11938	284.4
163.10712	28.0
163.14499	291.0
165.06854	149.8
165.09032	154.4
165.11304	159.5
165.12781	160.3
165.15768	139.8
167.10431	60.5
171.11205	92.0
171.13361	240.1
171.17484	16.4
173.12837	205.3
173.18892	5.2
175.10977	117.1
177.12102	91.6
178.16245	62.2
181.12274	134.4
181.39279	13.4
184.06961	306.6
185.13152	29.4
187.14549	111.5
189.15962	17.5
191.13983	73.7
191.17625	254.9
193.19301	34.9
195.04282	92.6
195.14226	102.2
197.13071	153.7
199.7309	16.0
201.1597	98.2
205.15538	149.6
205.19254	151.2
205.2531	13.5
205.50011	9.4
207.13579	64.3
207.17484	211.3
207.20526	99.6
209.19145	170.3
211.17067	210.5
213.12502	59.8
215.13564	40.9
217.19388	87.0
221.21976	141.4
222.57391	85.7
224.03143	34.0
225.16064	47.0
229.19473	132.3
231.20668	38.9
231.43985	12.2
233.14659	26.3
233.18472	140.6
233.22513	166.1
233.54312	28.5
235.0685	113.4
235.14058	37.0
235.23628	91.3
237.14571	245.1
237.18382	449.6
239.13551	68.6
243.21107	110.2
245.1851	47.0
245.22432	89.6
245.26672	8.2
247.1548	40.1
247.20177	85.5
247.24837	63.2
249.16246	67.2
249.18173	40.8
249.21573	93.9
250.2487	199.3
251.19693	552.5
252.17833	147.3
252.20567	159.3
253.21085	101.0
255.15123	200.3
255.59021	47.0
259.23306	33.1
261.22211	210.6
261.26999	19.1
261.53714	14.6
262.21585	217.2
262.25104	125.2
263.16452	78.0
263.19931	397.4
263.48871	12.0
264.27017	33.3
265.21378	458.9
266.58057	65.9
272.08209	35.1
272.16855	99.2
272.20657	41.8
274.17999	89.1
275.19998	15.0
277.21069	333.0
277.24857	34.5
277.2923	15.1
279.20651	57.0
279.23499	365.3
280.23743	128.4
281.22791	177.8
285.215	92.7
285.25436	130.4
287.19528	77.9
289.21371	46.0
291.2157	225.1
291.26068	85.9
293.20731	100.2
293.24313	79.2
294.2305	152.1
295.2298	117.0
296.22882	105.1
297.13284	66.0
297.2467	17.0
299.26749	66.9
300.1983	20.0
301.24054	89.3
302.19244	25.1
302.31342	16.1
303.25674	201.7
305.24728	383.9
307.25824	162.1
309.1337	74.1
309.22595	89.0
313.24896	149.1
315.53647	16.3
317.24661	78.1
317.27277	34.9
319.25818	122.4
321.26938	78.5
323.2626	101.9
325.24585	49.6
327.22672	48.2
327.26379	120.2
329.27954	234.0
331.21771	20.8
331.32684	68.1
331.34369	21.7
333.2735	18.4
333.31314	125.8
333.34967	90.7
335.21625	49.6
335.30127	17.2
337.14511	68.1
339.25418	64.3
341.24451	93.3
341.27771	130.2
343.2392	40.7
345.27005	48.5
345.30887	85.1
347.29196	52.5
349.30997	48.7
350.30869	46.5
351.29984	93.6
353.26431	91.1
353.31665	61.1
356.53302	19.0
357.28046	114.1
359.25757	11.8
359.29935	65.0
362.30276	12.9
363.31696	69.4
367.29739	118.9
369.27158	17.0
369.31021	47.2
373.31097	439.9
373.36002	29.0
373.58191	14.9
375.19254	88.8
375.38452	13.2
377.26089	53.6
377.34482	176.0
378.34219	61.9
379.31375	56.9
383.28885	142.3
385.30246	53.2
388.04865	37.2
389.27365	47.9
391.3558	705.3
391.43622	12.7
392.36121	185.3
393.32556	57.0
395.34329	48.8
397.30496	152.4
397.32529	93.2
400.67255	52.2
401.33627	86.5
403.34833	100.7
404.32108	43.2
405.29141	130.2
405.32458	74.8
405.36203	95.2
406.37308	92.5
407.32028	127.1
407.5853	26.6
412.35748	105.1
413.30704	49.2
413.34552	92.7
415.3558	575.0
417.32526	31.0
418.37112	84.6
419.30722	293.0
419.38431	118.1
420.21472	82.1
420.27896	6.1
420.31436	22.1
421.33044	72.0
422.31381	90.5
427.31638	70.1
428.36185	200.5
428.43805	8.2
429.36862	130.2
431.34131	24.0
432.36313	39.1
433.21082	53.6
433.33536	158.6
433.40656	95.0
433.44818	10.0
435.3367	352.9
437.32101	223.7
437.4025	7.2
443.33633	60.5
446.35715	69.2
447.3363	22.2
449.37125	184.4
451.43985	70.9
457.30176	118.3
457.40091	43.6
459.37546	113.3
461.36237	141.6
463.3699	67.5
463.58084	50.4
467.38025	66.5
468.3725	438.3
469.40515	98.0
469.46201	8.1
471.41556	42.5
475.38791	12.0
475.94156	24.0
477.41171	207.8
481.32755	144.0
481.37466	24.1
482.19824	17.1
482.32407	57.0
485.43085	394.2
489.38177	125.4
489.42603	136.6
495.41788	796.2
495.49188	19.0
503.39655	45.1
503.43573	53.1
504.28784	18.0
505.42621	54.0
506.22409	33.1
509.28018	42.3
512.84698	64.6
513.42731	1466.1
513.60535	61.1
513.94879	55.8
514.41925	136.3
514.44135	127.0
514.54169	17.0
514.61493	15.1
515.33728	111.4
515.40521	122.4
515.44037	80.9
517.34955	121.2
517.37012	81.9
518.38483	28.3
531.43811	2551.5
531.53937	29.6
531.92358	56.4
531.97241	59.0
532.00519	23.1
532.23712	28.1
532.27069	50.7
532.43622	283.9
533.24078	18.8
533.3277	28.0
538.66718	48.9
549.41791	1520.6
549.58606	18.0
549.76453	11.0
550.01123	37.6
550.27905	294.1
550.42303	487.7
550.53125	23.0
551.17609	5.1
559.36237	19.3
602.35077	24.5
646.39484	113.8
646.45294	13.1
915.67444	58.4
1008.92792	37.4
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009J54
PEPMASS=552.275696
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 116.9652) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009J54
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009J54
SCANS=3555
ADDUCT=[M+H]+
EXACTMASS=551.268395800781
FORMULA=N/A
SPLASH=splash10-0006-0001392100-5369569d86d274608594
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
156.35632	5.3
157.19566	106.1
158.06688	12.2
159.18817	6.9
159.89966	2.6
163.11218	8.8
164.11539	2.9
165.22989	9.7
166.3967	2.4
167.2028	9.4
168.07065	3.9
169.08994	36.3
171.36079	17.2
172.1366	7.8
173.07275	31.7
174.10515	20.3
175.103	192.2
176.18295	30.5
178.17128	20.5
180.33853	8.6
181.22604	11.3
182.4704	44.2
183.22221	112.5
184.20938	18.1
185.13419	434.7
186.16319	43.4
187.24182	71.0
188.22581	47.8
189.00847	13.9
190.1893	17.6
191.10437	13.7
192.11478	25.3
193.20601	13.6
194.15082	6.0
195.2394	45.6
196.17346	17.1
197.23413	17.7
198.15646	47.5
200.10876	518.7
201.19814	112.2
202.34311	11.7
203.20593	8.6
204.2525	254.1
205.1618	56.7
206.22156	49.9
207.1701	36.1
208.1492	43.1
209.33975	82.5
210.1813	48.2
211.13715	157.6
212.20013	59.3
213.33963	29.4
214.27478	24.5
215.27225	33.3
216.28458	40.5
217.24234	29.0
218.21228	16.1
219.17865	54.6
220.23987	23.3
221.20186	24.8
222.18393	47.4
223.25339	29.9
224.34633	18.4
225.52081	15.0
226.18713	80.9
227.37796	27.6
228.18735	699.1
229.33824	71.3
230.25198	181.8
231.28537	32.4
232.29515	27.7
233.16779	119.7
234.23193	42.1
235.24246	33.4
237.13824	216.0
238.29234	80.2
239.27783	78.1
240.22691	184.9
241.23108	196.6
242.21619	100.0
243.12502	46.7
244.15042	264.2
245.27722	65.7
246.29401	73.4
247.2435	3.6
248.17639	103.1
249.18382	40.8
250.12033	191.7
251.29427	102.5
252.32703	45.2
253.15953	39.5
254.25946	95.9
255.26392	93.8
256.21393	116.3
257.2789	47.2
258.20441	62.2
259.15082	83.3
260.30975	138.3
261.25223	166.8
262.26868	105.2
263.2027	38.2
264.2597	47.6
265.2121	177.1
266.16406	25.0
267.2175	108.8
268.26566	18.6
269.23727	92.6
270.27356	131.2
271.68637	57.5
272.3775	175.8
273.26904	657.7
274.27734	201.3
275.4046	104.9
276.39105	176.7
277.13837	96.9
278.16064	151.7
279.39746	89.3
280.34692	70.3
281.26776	32.8
282.35757	51.4
283.20889	43.9
284.12811	84.7
285.12839	116.1
286.07709	128.1
287.25049	54.0
288.34894	74.0
289.33701	147.8
290.33789	125.9
291.28302	43.0
292.41132	117.0
293.24496	157.5
294.24783	73.1
295.24191	73.3
296.25507	39.8
297.29553	80.0
298.21387	56.1
299.39142	102.2
300.28247	44.2
301.2023	161.2
303.06183	198.3
303.7977	79.3
304.41766	54.9
305.45874	66.6
306.21689	59.2
307.27441	57.8
308.28198	170.1
309.26257	57.3
310.41699	191.5
311.20291	225.4
312.25085	530.4
313.31335	225.8
314.37207	496.8
315.34329	310.7
316.35358	131.4
317.31241	162.9
318.28857	57.9
319.38611	103.7
320.28464	58.6
321.22318	70.1
322.19739	153.0
323.24963	132.2
324.28119	31.5
325.28308	220.0
326.26773	123.4
327.21838	136.1
328.44348	92.6
329.28699	317.7
330.13092	169.5
330.78198	27.5
331.41632	164.6
332.26248	762.3
333.33807	210.0
334.47546	72.2
335.3031	22.6
336.27805	40.7
337.41663	77.2
338.48639	95.0
339.52429	121.8
340.35822	54.9
341.44699	97.5
342.33057	63.3
343.35065	116.9
344.33542	110.8
345.5202	60.6
346.33325	79.5
347.29742	300.0
348.25604	57.0
349.23828	69.0
350.4657	112.9
351.39453	145.6
352.33606	62.5
353.64636	99.1
354.43158	81.2
355.44611	105.5
356.36588	128.0
357.31805	57.4
358.4668	71.4
359.34265	129.5
360.43994	65.5
361.33765	122.6
362.47498	91.7
363.42694	149.5
364.40039	153.4
365.18311	135.4
366.4104	174.9
367.28033	230.7
368.29474	163.1
369.24255	144.0
370.33514	243.9
371.40762	161.5
372.42004	349.0
373.32605	194.9
374.11649	60.7
375.22314	65.9
376.19647	92.3
377.23883	209.9
378.46912	113.7
379.35107	85.2
380.18365	92.8
381.30838	237.1
382.34906	136.6
383.33755	418.7
384.49951	160.0
385.34595	178.1
386.27319	165.7
387.38501	93.2
388.28271	364.1
389.24881	268.7
390.26263	292.2
391.13538	196.9
392.03491	123.5
393.25275	128.4
394.2713	187.1
395.1521	173.8
396.17432	68.9
397.2157	333.6
398.1908	274.0
399.27515	147.2
400.35962	42.2
401.32245	127.0
402.42096	195.1
403.388	94.2
404.24799	47.1
405.22815	123.7
406.29016	61.3
407.39282	203.9
408.41614	241.7
409.27527	94.9
410.34338	109.3
411.42487	179.1
412.32135	166.9
413.36273	133.9
414.44641	223.4
415.51697	105.5
416.55591	424.3
417.4516	271.2
418.31982	76.1
419.31897	238.9
420.38184	161.5
421.32886	172.1
422.31952	179.4
423.26874	180.5
424.20056	153.6
425.20306	330.4
426.21497	243.6
427.17358	156.5
428.14124	70.1
428.8548	116.6
429.57007	33.0
430.38977	156.2
431.39771	424.2
432.57837	274.7
433.33551	292.3
434.36426	345.9
435.27985	218.6
436.41254	406.8
437.72986	400.9
438.39227	290.8
439.21942	481.4
440.24561	592.4
441.24823	209.0
442.52032	310.0
443.38605	1355.6
444.34277	553.3
445.52448	183.2
446.47852	116.0
447.54468	218.3
448.50867	464.7
449.46887	96.4
450.3988	268.7
452.12549	1189.7
453.03613	582.9
454.18433	207.1
455.01508	231.2
456.17139	288.8
457.10876	195.1
457.8418	184.7
458.53772	414.5
459.24884	316.5
460.42462	469.1
461.38043	2489.5
462.44122	468.3
463.38629	371.8
464.29639	266.1
465.19366	234.7
466.23798	2413.1
467.11859	910.9
468.04797	404.0
469.21863	408.3
470.02362	161.9
471.38873	748.7
472.67639	486.5
473.5274	377.7
474.54767	368.3
475.6391	248.0
476.552	166.2
478.05756	491.7
479.04742	425.8
480.19391	288.8
481.32111	516.5
482.43689	331.2
483.5553	319.1
484.5791	174.6
485.38593	244.2
486.54059	475.6
487.52686	238.5
488.45813	467.6
489.41211	387.3
490.43323	128.6
491.55133	317.4
492.60333	566.2
493.46722	253.1
494.30505	411.5
495.47461	914.7
496.45636	812.4
497.48663	408.6
498.28516	542.4
499.41187	626.9
500.42242	278.6
501.49634	525.4
502.51117	286.7
503.388	604.9
504.33734	685.4
505.24451	279.3
506.42078	932.8
507.40955	760.8
508.47729	962.7
509.54077	914.1
510.63306	253.7
511.53088	374.3
512.67377	536.7
513.54529	712.0
514.39099	1165.2
515.22455	452.5
516.38629	789.5
517.58044	1185.3
518.44434	968.8
519.45947	1039.8
520.54132	1002.1
521.44391	1050.3
522.49469	1697.1
523.58661	1217.0
524.52637	1656.0
525.46747	1021.2
526.49677	1055.1
527.37921	1045.6
528.63788	1351.4
529.70618	1393.1
530.5899	1951.6
531.63025	1713.7
532.789	1633.9
534.40985	5506.9
535.5061	5299.8
536.47229	3321.9
537.60266	1477.7
538.59839	1315.0
539.61139	2496.4
540.66718	3118.3
541.7597	3853.3
543.16516	7656.5
544.08685	10587.1
544.98016	9539.9
546.38641	853.3
547.29608	139.5
548.34497	47.7
551.79797	33.5
552.56256	56.7
553.53741	32.5
554.42474	67.7
555.5304	11.8
556.55164	42.7
557.51373	8.7
558.36505	21.1
559.60492	56.6
560.90015	281.5
561.98291	268.0
563.27191	440.7
564.34137	557.0
565.5686	239.7
566.55164	260.8
567.20911	174.3
568.13928	138.9
569.50739	512.9
570.72076	126.6
571.46875	170.8
572.52002	555.9
573.67249	279.2
574.6582	692.5
575.34894	505.1
576.35468	337.9
577.77881	107.9
578.77618	286.2
580.11658	343.7
580.93329	150.9
581.67706	337.3
582.78973	142.0
583.71411	248.5
584.99963	173.0
586.00909	52.3
586.75555	590.1
587.52246	302.5
588.64697	238.2
590.11462	319.3
591.00543	624.7
592.40515	1496.9
593.25421	334.0
594.07587	205.3
595.70581	329.4
596.5329	178.4
597.93768	557.3
599.2041	526.9
600.28204	478.6
601.3797	297.9
602.51257	438.2
603.56409	233.9
604.77606	428.5
605.56732	168.6
606.28235	238.9
607.24799	351.5
608.45868	977.1
609.44513	71.4
610.31171	284.4
611.41925	372.3
612.42999	446.6
613.48389	259.4
614.43115	262.3
615.45184	396.4
616.52936	87.6
617.36786	274.2
618.39105	140.3
619.71375	273.6
620.77789	389.1
621.66931	307.2
622.6051	193.1
623.67828	436.2
624.6684	227.5
625.67651	244.3
626.53082	219.6
627.46423	546.5
628.51886	252.9
629.59454	283.8
630.54926	232.4
631.48322	263.1
632.4632	139.1
633.19427	271.5
634.39404	332.4
635.24799	80.9
636.02539	244.6
637.12622	311.2
638.05176	194.8
638.72516	167.7
639.72327	181.1
640.69214	266.3
641.62567	155.5
642.60474	206.1
643.41418	227.7
644.36279	363.3
645.41736	1303.2
646.41925	705.6
647.39838	366.8
648.36157	110.0
649.5672	226.6
650.19464	153.5
651.32245	247.7
652.2262	112.4
653.58643	194.2
654.68823	178.2
655.43951	250.8
656.38629	99.6
657.22211	132.2
658.31256	121.2
659.14093	198.5
660.24396	224.4
661.16418	465.5
662.44208	300.2
663.43134	1463.5
664.42273	518.0
665.39148	264.0
666.68213	153.7
667.52155	95.0
668.80109	89.1
669.70123	147.9
670.5755	206.9
671.68469	272.5
672.46997	136.1
673.46265	123.6
674.5105	150.2
675.65662	246.3
676.64563	227.3
677.68396	137.8
678.63049	64.0
679.74329	84.5
680.52826	51.6
681.39319	83.5
682.48975	70.7
683.2345	84.9
684.27588	173.9
685.22388	177.3
686.45697	40.8
687.57227	298.8
688.59937	217.0
689.57635	281.8
690.83319	114.3
691.65851	175.9
692.71619	429.3
693.63727	263.8
694.40656	125.4
695.40112	77.4
696.46893	226.3
698.14716	516.2
699.42688	297.9
700.66479	330.7
701.60834	175.2
702.4585	61.5
703.96545	217.7
704.98474	125.5
705.82257	59.2
706.55609	57.5
707.76764	151.4
708.63306	107.3
709.87439	188.6
710.66577	270.2
711.54419	184.6
712.65112	80.1
713.55457	155.7
714.5874	116.8
715.69745	81.2
716.48865	85.9
717.57147	437.8
718.59686	359.9
719.57361	117.0
720.54346	133.2
721.49304	436.4
722.53461	71.7
723.44049	222.4
724.58728	43.8
725.66223	209.2
726.53552	77.2
727.13721	49.4
727.78339	28.3
728.66156	72.2
729.63177	197.6
730.64941	188.0
731.83215	142.4
732.71533	159.0
733.81073	65.4
734.78156	68.2
736.07886	97.6
737.16083	230.8
738.47229	104.6
739.48718	106.1
740.45691	126.5
741.36719	187.9
742.39386	150.4
743.36548	174.1
744.60864	184.5
745.58105	120.0
746.58173	146.6
747.52625	143.1
748.78156	130.3
750.04236	103.2
751.25232	39.0
752.39984	11.2
753.31592	129.3
754.55835	126.5
755.67346	148.2
756.42084	111.4
757.39545	124.1
758.8595	172.1
759.61353	27.7
760.63049	91.5
761.46985	46.9
762.76843	89.6
763.79639	84.0
764.59198	127.2
765.44214	136.3
766.61194	114.3
767.68671	86.6
768.41016	27.4
769.36572	51.0
770.82294	111.4
771.59802	47.0
772.58453	154.0
773.63416	166.5
774.53857	814.6
775.46375	503.7
776.46393	140.0
778.47858	1723.4
779.6936	56.2
780.5061	59.2
781.56165	143.8
782.54437	65.4
783.71582	27.5
784.56934	74.3
785.47351	135.5
786.48456	108.0
787.53754	122.0
788.76672	105.4
789.70001	163.7
790.51764	319.4
791.6062	202.7
792.4696	1453.8
793.47888	419.8
794.63507	54.5
795.59357	46.4
796.49402	40.9
797.57312	86.3
798.54205	38.9
799.46436	94.5
800.62109	80.0
801.70697	128.1
802.35925	34.0
803.58533	70.9
804.51691	113.6
805.70776	9.6
806.67389	61.7
808.22943	103.5
809.61517	67.2
810.62256	29.4
811.49182	37.4
812.56732	60.3
813.5202	37.7
814.6131	27.2
815.58557	91.3
816.60791	97.5
817.48444	118.3
818.68964	235.1
819.5849	47.7
820.59778	102.1
821.62976	41.1
822.58459	71.3
823.69208	41.2
824.74701	22.8
826.48248	336.8
827.4469	256.2
828.54352	94.1
829.50397	92.5
830.40302	73.9
831.54926	90.1
832.59302	277.3
833.51392	111.7
834.44409	52.8
835.49487	17.7
836.74237	6.3
837.80652	17.7
839.61304	126.4
840.54938	71.3
841.5415	23.4
842.55103	36.6
843.45294	68.4
844.57056	38.2
845.604	258.1
846.57416	121.5
847.61615	49.6
848.6767	17.5
849.60736	65.9
850.76715	12.0
851.49084	31.9
852.18677	4.4
853.80652	31.8
855.60345	145.3
856.63184	7.8
857.67273	81.9
858.57196	32.1
859.60461	114.5
860.56744	87.7
861.62543	184.8
862.7829	33.1
863.65344	19.6
864.59888	51.7
865.26208	9.4
866.61395	82.5
867.77057	63.5
869.65302	79.9
870.56683	79.4
871.58423	34.3
872.79041	28.0
873.68463	58.0
874.4848	56.6
875.71997	12.2
876.69049	14.5
877.55176	168.6
878.52637	109.3
879.57794	2968.6
880.55219	63.2
882.42798	34.2
883.55591	82.0
884.61975	65.2
885.63068	171.2
886.51575	60.5
887.54987	43.2
888.54443	27.6
889.6131	25.2
890.60303	28.6
892.45459	16.7
893.5567	31.4
894.61462	10.5
895.61511	30.4
896.48724	34.6
897.55164	30.0
898.74237	28.2
899.72137	8.3
900.77814	25.5
901.79645	86.2
902.50085	724.7
903.54932	521.3
904.57587	579.5
905.54156	248.4
906.802	41.7
908.11987	27.5
909.61804	5.1
910.83704	45.0
911.80627	94.1
913.22711	53.5
914.66895	81.8
915.59839	47.9
916.69672	28.8
917.61987	29.9
918.61096	13.7
919.75171	8.9
921.46942	1766.4
922.49823	744.3
923.55334	25.0
925.8512	31.9
926.5257	15.0
927.73517	11.1
928.85565	77.1
929.62817	109.8
930.55969	96.6
931.66077	101.0
932.89026	91.7
933.73547	56.1
934.60022	53.0
935.7298	19.6
936.59717	16.2
937.62061	10.9
939.32452	34.8
940.47241	19.4
941.46527	55.8
942.66504	46.7
943.58667	19.5
944.70087	61.4
945.74615	25.4
947.23859	42.0
947.85382	24.8
948.63232	28.5
949.72534	86.8
950.65802	96.4
951.71509	90.1
952.7088	63.9
953.84222	28.1
955.82495	12.7
956.60034	26.5
957.62488	131.3
958.60541	43.3
959.69293	54.5
960.8009	100.5
961.85846	8.2
968.17932	16.5
970.94244	5.6
974.76025	21.9
975.66302	47.8
976.68512	64.5
978.58691	16.5
980.62012	8.8
984.65759	25.7
985.66187	28.0
987.71704	3.3
989.5769	23.3
990.79633	18.2
991.63696	3.8
992.57788	26.9
995.47131	4.2
998.70709	14.1
999.86597	14.5
1000.65942	34.5
1002.07324	20.1
1002.70911	157.5
1003.67084	15.5
1005.49359	8.5
1006.37653	14.1
1007.93817	17.5
1008.77881	9.0
1012.66302	8.3
1015.64789	10.3
1017.72986	11.4
1018.5719	10.5
1020.97302	15.3
1023.60315	11.6
1027.78125	20.3
1029.99768	41.7
1031.76196	6.4
1032.69739	24.9
1041.69849	19.0
1046.26746	14.7
1053.96643	13.8
1055.18835	3.4
1055.8324	10.5
1056.67847	16.8
1065.72815	32.6
1066.34814	7.2
1069.6427	17.5
1084.63403	4.2
1091.96338	33.0
1095.62524	13.9
1097.61597	9.3
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009J55
PEPMASS=553.444641
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 118.1341; sirius atomic difference: 7C, 18H, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009J55
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009J55
SCANS=3556
ADDUCT=[M+H]+
EXACTMASS=552.437341113281
FORMULA=N/A
SPLASH=splash10-024i-0944110000-5bd2e2d1049da75b82e0
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap Velos
IONIZATION=ESI
CHROMATOGRAPHY=LC
93.06952	892.3
93.92242	190.7
95.08527	2844.1
97.06445	1702.5
97.10086	5663.6
99.04373	1445.3
99.08121	246.1
101.05945	5039.0
104.10674	2704.7
105.06979	536.7
105.11021	569.9
105.79206	209.3
107.08533	1082.6
109.06504	298.0
109.10092	2599.4
109.23184	196.5
111.0043	224.7
111.0438	7475.1
111.08028	525.8
111.11658	4457.1
113.05944	1313.6
113.09563	527.6
115.03818	515.1
115.07505	2695.3
119.08536	896.2
121.05984	194.3
121.101	2395.0
123.04137	2135.9
123.08018	851.1
123.11674	2290.8
125.05965	967.5
125.09563	918.7
125.13248	1652.8
126.88853	202.6
127.07503	378.0
127.11108	299.4
129.0545	9903.7
129.09009	428.2
131.07004	945.8
131.08516	950.8
133.101	1600.9
135.08025	571.5
135.11679	1764.0
137.05734	883.6
137.09595	1414.4
137.13225	1066.4
139.07549	377.1
139.11166	1160.6
139.14728	329.2
141.0894	272.4
141.12703	561.9
143.07019	4240.4
143.10628	304.3
145.10098	815.0
147.08119	296.1
147.11699	1992.3
149.09511	577.3
149.13229	1762.7
151.11113	1457.8
151.14775	854.9
153.09081	435.5
153.12737	1261.3
154.99553	206.8
155.10704	396.5
157.0863	504.1
157.11725	250.5
157.20982	240.1
159.1169	468.2
161.08028	462.8
161.09549	276.7
161.13268	2057.9
162.48422	201.4
163.07259	380.0
163.11128	263.8
163.14806	2290.2
165.0524	258.7
165.09074	296.2
165.12694	1564.8
165.16383	637.1
167.10646	519.5
167.14291	827.1
169.12294	401.4
171.11729	313.5
173.13336	415.8
175.1481	1499.1
177.0914	294.0
177.16364	1542.9
179.0666	342.6
179.10609	486.3
179.14276	1678.6
179.18045	604.0
181.084	954.6
181.15843	683.1
183.13702	338.6
184.07321	5163.5
185.07692	961.9
185.1313	320.0
187.14799	1466.4
188.77042	230.9
189.16354	948.3
190.60692	259.3
191.14243	400.9
191.17892	831.8
193.08481	601.1
193.11922	283.5
193.15887	1654.3
193.19446	597.2
195.0992	816.4
195.17342	632.2
197.15344	227.9
199.14716	288.7
199.16943	358.2
201.16396	385.6
203.14297	531.8
203.17946	936.7
205.15826	2589.4
205.19525	473.1
207.09917	382.1
207.17363	783.3
209.07782	1229.8
209.15347	581.5
209.18929	469.0
215.17986	349.3
217.19467	739.5
219.20969	363.1
221.11539	389.4
221.15337	2495.9
221.18875	627.1
223.09328	690.7
223.16895	5673.5
231.17435	521.6
231.21082	1190.1
233.19016	464.7
233.22784	339.3
235.1299	498.0
235.16917	847.2
235.20526	737.0
235.2459	251.2
237.10974	919.8
237.18555	699.9
239.08821	340.0
245.19043	545.1
245.22624	1848.9
247.16982	463.6
247.20465	526.9
247.24138	488.9
249.1487	408.0
249.1841	826.9
249.22105	884.8
249.25856	350.1
250.11621	295.7
251.08905	492.6
251.12454	866.9
251.20099	278.7
253.10359	376.1
253.17737	661.6
255.19225	310.4
257.18857	309.3
259.16885	545.3
259.20572	858.0
259.24173	1440.6
261.18347	420.5
261.22119	490.6
263.20016	1271.7
263.23654	2134.1
265.21616	672.3
266.0802	236.5
267.08478	271.4
267.12094	574.1
273.18619	413.9
273.22281	536.3
273.25711	476.8
273.616	317.4
275.1998	319.5
275.23627	295.8
275.27316	1039.2
277.18005	262.8
277.21558	933.8
277.25177	985.0
279.15811	280.6
279.2319	1091.3
279.26892	298.3
281.10089	268.0
281.13715	368.8
289.13882	207.5
291.23169	1001.9
291.26718	432.9
293.13629	378.1
293.24551	764.6
295.15137	526.3
295.22766	267.8
307.1535	522.5
307.26285	724.2
309.13217	639.8
309.1665	832.6
315.26984	280.7
319.26413	1253.9
321.16306	324.2
321.22592	278.1
321.27859	369.6
323.14633	450.4
323.17929	274.9
325.12814	373.4
325.16251	500.6
325.25076	375.9
325.28702	503.5
327.26566	341.8
329.28439	363.1
333.28442	288.8
335.14865	219.9
337.16409	381.9
343.26303	3550.7
345.27869	1845.4
347.29471	1480.1
353.15173	309.9
353.28427	1628.5
355.30426	414.8
357.28159	297.5
357.34933	1074.0
359.29205	690.3
361.30835	3699.7
365.15866	406.0
365.19092	330.1
367.18765	247.6
371.29376	9848.0
373.30994	974.0
375.35846	1900.9
377.30484	842.2
379.19861	239.5
379.28815	525.8
381.18875	297.4
385.30963	1320.9
387.29776	354.7
389.30487	5650.9
391.35648	4916.8
393.29736	925.0
403.32037	3806.7
405.37234	1901.1
407.31296	675.0
421.33078	1827.6
423.203	435.7
423.23666	490.2
457.40283	823.6
465.24356	490.2
467.38733	3124.4
469.28787	233.1
472.37665	219.8
479.33032	700.7
485.39856	2409.9
493.19846	292.8
496.34192	384.4
497.34332	3797.2
499.41528	501.4
499.68448	231.0
503.4086	3001.7
517.42407	3316.5
521.41937	1567.6
535.4364	3208.9
552.27527	328.4
552.4314	732.0
552.62762	291.0
553.19482	745.8
553.24921	1421.4
553.30756	2529.2
553.3847	2536.4
554.35071	2888.8
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009J56
PEPMASS=554.442771
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 119.1323; sirius atomic difference: 6C, 18H, 1N, -1O, 1P) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009J56
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009J56
SCANS=3557
ADDUCT=[M+H]+
EXACTMASS=553.435471463196
FORMULA=N/A
SPLASH=splash10-0ue9-3942110000-2a6e89ff0106d615b2b6
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
75.10257	2746.2
79.05486	21752.9
80.45235	2925.1
81.07051	73002.6
83.0498	8663.5
83.08615	18226.2
85.06546	13478.0
85.10169	34599.7
91.05486	17361.9
93.07036	35054.4
95.04966	5791.9
95.08606	65401.6
97.0653	13834.8
97.10165	7737.1
99.04451	7417.6
99.08101	19335.2
101.06015	13883.2
105.07016	15570.3
107.08599	30256.7
109.06533	8922.8
109.1015	35815.7
111.04429	9010.7
111.08068	27657.7
113.06157	3774.1
113.09652	42103.7
115.07574	11358.2
116.77122	3118.4
117.07018	12488.6
119.08584	27350.3
121.0652	9785.8
121.10155	41644.6
123.08043	5393.7
123.11707	23312.4
125.05958	5621.4
125.09645	6309.1
127.07563	11903.7
129.05515	15219.4
129.07001	3375.6
131.07008	4932.2
131.08559	19026.6
133.10118	26228.0
135.08066	11717.5
135.11697	33365.0
137.09648	7290.7
137.13272	13620.3
139.07521	5976.8
139.11203	5686.0
141.09143	4590.7
141.12804	3140.3
143.07025	22169.3
143.08586	8169.2
145.10138	23901.8
147.08034	6421.1
147.11708	17651.4
149.09608	18633.3
149.13268	27869.3
151.11182	4873.1
151.149	3669.1
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BEGIN IONS
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DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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302.1608	22.0
303.16022	44.0
303.23392	39.0
305.17062	36.0
308.19699	24.0
313.17596	22.0
314.1936	24.0
315.22623	26.0
316.18991	32.0
317.15808	19.0
319.23895	23.0
319.60086	17.0
323.20462	20.0
324.27808	19.0
325.24814	17.0
326.25284	25.0
329.28461	43.0
331.18555	51.0
331.32022	23.0
333.29837	19.0
334.45752	15.0
340.7081	16.0
341.27881	26.0
343.29642	15.0
345.20386	18.0
347.29636	40.0
351.31226	20.0
354.3432	18.0
355.06192	33.0
357.19516	18.0
357.7319	35.0
359.29285	116.0
360.29916	22.0
362.21875	17.0
365.23318	20.0
367.21594	13.0
369.27942	15.0
371.10092	32.0
373.24066	49.0
377.33664	21.0
378.33371	26.0
378.67599	20.0
379.21573	19.0
379.28922	18.0
383.34332	50.0
385.23877	15.0
387.26245	33.0
389.33859	21.0
391.36075	31.0
395.29562	19.0
395.33368	18.0
397.30716	16.0
399.26968	16.0
401.25388	14.0
405.25473	12.0
405.33862	11.0
406.38318	18.0
411.27115	38.0
411.34717	13.0
415.35052	33.0
417.30356	28.0
417.3396	25.0
418.1882	12.0
419.34369	19.0
427.27621	23.0
427.3479	23.0
428.31918	21.0
431.26813	21.0
433.29367	21.0
437.27106	22.0
439.19852	11.0
445.37833	25.0
446.30774	20.0
447.23477	17.0
452.25745	25.0
458.31046	17.0
460.32196	20.0
461.37088	13.0
463.21976	20.0
463.37003	19.0
464.37387	14.0
467.37091	17.0
473.28104	16.0
473.32364	17.0
476.31851	29.0
479.32217	15.0
483.3938	17.0
487.36237	42.0
487.40463	23.0
488.18695	18.0
495.36163	20.0
496.12598	14.0
501.34415	32.0
505.21484	33.0
507.26285	12.0
509.37402	31.0
519.34613	15.0
519.41077	31.0
522.3584	15.0
522.44708	22.0
523.34955	46.0
526.36609	37.0
529.50751	25.0
535.39221	11.0
536.4129	20.0
536.49133	14.0
536.55255	44.0
536.84094	26.0
537.1109	16.0
537.35883	86.0
537.40973	37.0
538.36481	139.0
538.41974	21.0
539.36096	14.0
539.44342	70.0
540.38947	18.0
540.48499	20.0
541.20795	11.0
541.30078	28.0
541.35913	23.0
541.43311	28.0
552.3017	22.0
552.36926	32.0
552.43378	47.0
553.30316	23.0
553.34381	80.0
553.39209	113.0
553.44843	43.0
553.49487	15.0
553.84216	37.0
553.94232	37.0
554.38519	110.0
554.44476	14.0
555.2619	33.0
555.36969	430.0
556.28357	20.0
556.36926	201.0
556.40417	104.0
556.47302	17.0
557.24225	26.0
557.33508	49.0
557.38159	347.0
557.45624	285.0
558.17804	14.0
558.37836	49.0
558.41449	60.0
558.47058	112.0
559.39435	232.0
559.47229	92.0
559.52313	29.0
560.36407	47.0
560.414	49.0
560.50818	13.0
561.4165	20.0
561.45636	19.0
568.1861	25.0
609.01733	19.0
811.61041	12.0
814.82837	33.0
819.0094	32.0
953.65582	17.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009J5D
PEPMASS=556.39943
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=36.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 121.0889; sirius atomic difference: 3C, 11H, 3N, 2O; buddy atomic difference: 8C, 11H, 1N) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009J5D
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009J5D
SCANS=3564
ADDUCT=[M+H]+
EXACTMASS=555.39213021
FORMULA=N/A
SPLASH=splash10-060r-1952170100-67157771adab80e75af7
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
81.02906	81.0
85.09678	20.0
88.0472	19.0
99.07812	44.0
101.0974	22.0
105.06876	29.0
109.10049	18.0
117.09056	185.0
118.09312	28.0
122.08088	30.0
123.11926	19.0
124.08521	367.0
125.08858	34.0
128.06964	27.0
130.07758	27.0
131.10667	32.0
133.08447	21.0
134.09763	25.0
135.11417	23.0
138.13336	26.0
139.15063	35.0
149.09323	24.0
165.0894	66.0
173.12187	41.0
175.13167	83.0
176.13037	24.0
182.10056	27.0
186.12199	39.0
186.62653	39.0
192.14687	27.0
193.15974	26.0
195.13667	22.0
196.47087	37.0
199.02728	22.0
203.12836	67.0
204.1031	23.0
204.15108	55.0
215.14876	60.0
218.08572	23.0
221.83186	30.0
222.14259	19.0
233.14262	37.0
233.17307	104.0
234.17006	37.0
241.15987	18.0
244.16304	48.0
259.13696	18.0
261.17224	29.0
264.26938	18.0
267.15567	24.0
272.19766	21.0
281.22775	16.0
283.26666	17.0
290.16891	20.0
291.21405	25.0
294.27335	16.0
297.16504	22.0
297.29556	30.0
298.27069	22.0
313.18835	22.0
315.30618	26.0
329.25775	18.0
329.28372	25.0
332.21661	56.0
332.26703	28.0
336.04544	20.0
337.22104	27.0
342.24625	20.0
347.28717	24.0
349.24228	18.0
371.07739	35.0
371.25543	27.0
373.38608	25.0
374.39081	29.0
380.315	39.0
388.23621	18.0
389.25677	21.0
407.29245	21.0
408.30042	21.0
430.29019	26.0
441.35886	24.0
442.36609	25.0
470.29495	18.0
480.99069	16.0
487.31274	31.0
509.3678	37.0
509.41544	18.0
513.49573	20.0
515.32922	18.0
536.29114	30.0
536.49829	21.0
540.48474	16.0
541.49335	32.0
545.35437	27.0
547.37195	17.0
553.43958	32.0
553.8504	38.0
554.15631	19.0
554.31946	42.0
554.35938	21.0
554.4306	79.0
554.48688	22.0
555.30463	19.0
555.42511	60.0
556.36438	52.0
556.40155	36.0
556.46625	18.0
557.36536	26.0
557.45453	85.0
558.38989	34.0
558.4967	47.0
559.28772	27.0
559.38495	143.0
559.47632	77.0
560.36951	18.0
560.47827	92.0
561.32745	28.0
561.37268	21.0
603.40234	18.0
661.46967	19.0
719.48907	26.0
735.5036	31.0
737.49744	51.0
738.50873	18.0
741.52344	18.0
795.50507	16.0
795.60022	34.0
822.5459	18.0
853.45154	25.0
853.57202	18.0
855.59741	22.0
881.58997	17.0
911.59821	23.0
969.70502	23.0
970.64288	22.0
1025.69873	16.0
1030.72034	21.0
1085.75745	20.0
1086.74207	23.0
1145.85144	25.0
1183.82129	19.0
1201.83997	17.0
1202.8291	17.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009J5E
PEPMASS=556.442261
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 121.1318; sirius atomic difference: 8C, 15H, 3N, -2O; buddy atomic difference: 3C, 15H, 5N) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009J5E
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009J5E
SCANS=3565
ADDUCT=[M+H]+
EXACTMASS=555.434960742188
FORMULA=N/A
SPLASH=splash10-0019-9503240000-4bdf077f574e7d678275
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
57.07067	7868.4
58.89278	3352.9
59.87881	3213.0
60.47386	3408.5
61.0564	3028.5
69.0704	4028.3
69.22614	3317.3
71.08619	5830.1
71.84372	3669.3
83.086	3929.2
85.10159	10697.0
89.06015	61099.6
89.89043	4038.8
92.58002	11267.2
95.08601	4332.8
97.10154	5565.5
109.10133	3747.6
119.03802	4118.4
133.08575	46070.0
140.06786	3838.4
158.90222	3899.4
177.11148	20078.0
198.9738	6269.3
257.24686	4866.7
301.27222	6164.2
321.88345	4452.2
329.28372	6841.6
339.28836	11406.0
344.97205	3980.7
347.29288	9087.4
371.22803	11128.9
429.31787	13920.1
430.32172	6004.9
431.32272	8688.7
464.22058	7861.2
503.40756	5134.0
521.41901	10728.0
522.42133	9007.6
539.41406	13441.4
556.26807	9496.9
557.37848	23139.9
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009J5F
PEPMASS=556.52928
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=36.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 121.2188; sirius atomic difference: 8C, 27H, 1N, -1O; buddy atomic difference: 8C, 27H, 1N, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009J5F
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009J5F
SCANS=3566
ADDUCT=[M+H]+
EXACTMASS=555.52197951
FORMULA=N/A
SPLASH=splash10-0a4i-0130090000-267503eb196951e78f6f
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
81.06941	56.0
87.0434	56.0
89.05675	30.0
109.10236	58.0
111.11929	54.0
116.5034	36.0
123.11954	37.0
124.08894	91.0
133.08789	53.0
135.10721	20.0
137.13351	20.0
165.16724	30.0
166.63094	41.0
192.18454	31.0
195.21385	17.0
199.14325	25.0
203.13235	35.0
227.2021	55.0
227.25917	22.0
228.20589	72.0
236.2343	20.0
240.26965	22.0
252.2715	135.0
253.27074	34.0
258.1055	29.0
262.24985	20.0
264.2688	21.0
266.28186	24.0
268.26285	126.0
270.2515	19.0
270.28101	276.0
271.28223	36.0
279.27045	22.0
281.22537	35.0
282.28192	22.0
283.17282	21.0
284.2663	36.0
288.28995	24.0
289.14383	22.0
289.29074	23.0
297.26849	22.0
305.2424	21.0
307.28531	17.0
311.29434	28.0
313.29553	18.0
317.26776	24.0
326.15692	19.0
329.28961	21.0
332.76782	17.0
347.2984	34.0
371.11008	36.0
377.34091	19.0
387.3244	19.0
413.29944	19.0
419.3103	23.0
421.34253	23.0
457.28317	24.0
475.29831	19.0
477.38943	20.0
496.379	17.0
497.505	23.0
501.396	25.0
502.50784	21.0
519.49976	18.0
520.50568	79.0
521.51245	42.0
535.52972	22.0
536.51239	78.0
538.26349	22.0
538.38574	21.0
538.52393	404.0
539.521	92.0
540.53955	66.0
541.53271	19.0
553.29541	20.0
553.51489	21.0
554.43701	66.0
554.5094	73.0
554.88074	27.0
555.4165	64.0
555.52795	26.0
556.37067	45.0
556.46936	43.0
556.52997	450.0
556.62921	26.0
557.29285	20.0
557.36206	43.0
557.45453	50.0
557.53815	264.0
558.362	24.0
558.43384	37.0
558.53442	125.0
559.37799	246.0
560.10339	16.0
560.38519	34.0
560.51984	38.0
561.24152	17.0
561.32422	63.0
561.3949	40.0
561.51276	27.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009J5G
PEPMASS=556.532041
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=36.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 121.2215; sirius atomic difference: 8C, 27H, 1N, -1O; buddy atomic difference: 8C, 27H, 1N, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009J5G
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009J5G
SCANS=3567
ADDUCT=[M+H]+
EXACTMASS=555.52474079
FORMULA=N/A
SPLASH=splash10-0a4i-0021090000-c9f480984cfff1413887
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
81.06814	22.0
97.06245	25.0
97.09872	22.0
98.09955	27.0
99.08009	23.0
109.09918	30.0
111.17081	38.0
135.11403	46.0
144.93399	24.0
149.09859	27.0
156.13049	22.0
170.10457	14.0
184.2066	45.0
185.13109	17.0
198.15228	18.0
224.04147	26.0
225.21347	16.0
238.22473	22.0
249.25609	39.0
252.27199	26.0
254.25172	26.0
255.25082	28.0
261.23224	38.0
264.26706	17.0
265.18875	25.0
265.26566	24.0
266.28268	92.0
267.25952	20.0
270.28058	17.0
271.29144	15.0
273.04028	23.0
278.29309	28.0
280.27267	25.0
280.29715	20.0
282.27792	18.0
284.2951	206.0
285.29788	45.0
290.56052	22.0
293.24203	30.0
295.07645	18.0
297.25339	19.0
298.28052	59.0
300.2515	19.0
305.19357	15.0
307.27338	17.0
308.29803	38.0
310.27682	24.0
312.29233	23.0
317.24512	25.0
323.30344	24.0
326.30692	20.0
329.23874	25.0
329.28308	18.0
347.29092	18.0
357.27911	17.0
357.31061	25.0
373.31311	18.0
415.383	21.0
429.56326	30.0
432.08447	32.0
495.4209	12.0
502.48682	25.0
506.50247	11.0
512.29828	14.0
519.1723	21.0
520.3476	16.0
520.51331	86.0
521.42554	15.0
521.52808	30.0
522.50623	19.0
523.52234	16.0
535.50073	21.0
536.46277	19.0
536.50836	47.0
538.46136	24.0
538.5188	250.0
539.43018	11.0
539.52173	84.0
540.55432	24.0
541.48022	21.0
547.63403	22.0
550.40857	26.0
553.38202	23.0
553.42676	51.0
554.31085	20.0
554.38361	56.0
554.48016	18.0
555.28479	24.0
555.41681	52.0
555.45203	66.0
555.55273	15.0
556.30963	26.0
556.41943	22.0
556.52631	634.0
557.41095	65.0
557.45874	39.0
557.53021	206.0
558.41125	18.0
558.48096	196.0
558.53699	25.0
559.34076	29.0
559.37878	73.0
559.47406	228.0
559.5368	38.0
560.37463	25.0
560.4657	50.0
560.50531	29.0
561.32269	14.0
561.48169	57.0
561.82306	11.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009J5H
PEPMASS=557.454307
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=36.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 122.1438; sirius atomic difference: 6C, 14H, 6N, -3O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009J5H
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009J5H
SCANS=3568
ADDUCT=[M+H]+
EXACTMASS=556.44700665
FORMULA=N/A
SPLASH=splash10-0a4i-0543290000-826d6526f4e283ffc0f1
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
81.06939	58.0
83.08482	56.0
95.08673	40.0
99.04294	24.0
107.09042	41.0
109.10014	43.0
119.08813	55.0
121.10118	34.0
123.0819	19.0
127.51	20.0
131.08546	83.0
133.1008	20.0
135.11447	19.0
136.05672	29.0
138.78795	14.0
139.04355	22.0
139.11212	18.0
145.09451	25.0
147.11646	69.0
149.0081	31.0
149.13049	16.0
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END IONS

BEGIN IONS
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PEPMASS=557.454731
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=36.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 122.1442; sirius atomic difference: 10C, 18H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009J5I
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009J5I
SCANS=3569
ADDUCT=[M+H]+
EXACTMASS=556.44743084
FORMULA=N/A
SPLASH=splash10-0a4i-1986450000-8ac082b9baecfb63e1bb
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
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PEPMASS=557.455791
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=36.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 122.1453; sirius atomic difference: 10C, 18H, -1O; buddy atomic difference: 10C, 18H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009J5J
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009J5J
SCANS=3570
ADDUCT=[M+H]+
EXACTMASS=556.44849108
FORMULA=N/A
SPLASH=splash10-0a4i-0222190000-cd90892d1f668c525083
MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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671.4621	12.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009J5K
PEPMASS=557.456731
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=36.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 122.1462; sirius atomic difference: 6C, 14H, 6N, -3O; buddy atomic difference: 10C, 18H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009J5K
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009J5K
SCANS=3571
ADDUCT=[M+H]+
EXACTMASS=556.44943052
FORMULA=N/A
SPLASH=splash10-0a4i-0333190000-c3d857fcae6c2ba8e535
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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763.4798	25.0
791.93073	11.0
864.1449	36.0
955.53632	18.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009J5L
PEPMASS=558.321655
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 123.0112; buddy atomic difference: 9C, 1H, 1N) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009J5L
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009J5L
SCANS=3572
ADDUCT=[M+H]+
EXACTMASS=557.314355273438
FORMULA=N/A
SPLASH=splash10-000i-0012495311-d173ecbca5f81822f817
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
156.93163	2.9
158.10062	9.4
163.16133	16.2
166.16046	10.3
166.98433	10.1
169.28955	25.3
171.12743	30.1
172.1156	9.1
173.13524	23.6
174.02734	33.8
175.14917	163.4
176.09076	16.2
179.04935	4.2
180.24643	10.7
182.2477	7.2
183.43883	24.3
184.1427	15.3
185.16475	262.7
186.25061	60.7
187.09219	9.3
188.12885	19.0
189.19102	4.0
191.18649	22.5
192.11842	14.0
193.23267	7.8
194.05957	5.4
195.17212	8.1
196.18723	12.6
197.15588	21.5
198.23848	9.1
199.24622	74.4
200.30896	19.9
201.20453	32.1
204.12959	67.9
205.11441	3.8
207.23132	4.5
208.24268	4.4
209.18663	17.8
211.13098	33.9
212.18573	28.6
213.22025	205.0
214.21524	32.2
215.12643	14.1
216.03036	3.3
217.18507	17.8
219.19888	48.8
220.20099	17.5
221.29312	4.7
222.20087	14.2
223.08682	12.4
224.20212	8.6
225.1185	12.4
226.16283	209.8
227.2117	94.1
228.12863	7.2
229.24152	14.8
230.15071	32.3
232.22392	34.8
233.33522	47.7
234.18161	14.3
235.14371	45.2
236.15613	20.8
237.18561	8.6
238.26241	28.1
239.07422	6.7
240.1795	11.3
241.13229	62.2
242.26636	8.0
243.21912	50.1
244.28668	17.7
245.22244	29.3
246.07666	41.2
247.24921	51.9
248.21788	116.6
249.27444	11.7
250.15298	34.2
251.1145	44.7
252.13998	17.1
253.01202	17.0
254.22177	30.1
255.20355	54.3
256.16309	38.8
257.79446	43.4
259.03836	74.7
260.45874	34.6
261.24631	41.2
262.31113	48.5
263.21921	22.8
264.11346	11.4
265.15503	2.8
266.23431	41.2
267.20898	22.8
268.09308	13.4
269.30481	8.0
270.17935	14.1
271.21429	29.9
272.35437	10.4
273.23526	60.3
274.33954	36.7
275.25793	10.7
276.17181	8.3
277.2002	14.5
278.25964	37.3
279.26407	70.1
280.20306	106.7
281.22641	68.3
282.18323	32.7
283.13544	32.8
284.16385	10.4
285.12396	20.5
286.11377	43.3
287.20724	24.9
288.24475	83.7
289.50897	26.8
290.18372	18.4
290.905	7.6
292.25439	33.8
293.33292	21.2
294.31937	29.1
295.15982	7.2
296.21463	57.3
297.19733	20.9
298.24835	328.3
299.20337	101.1
300.28574	111.7
301.22125	97.0
302.17276	7.6
303.25446	57.1
304.30194	31.5
305.25464	23.5
306.52292	15.7
307.28607	60.0
310.35608	36.1
311.33875	26.6
312.32861	55.2
313.38098	65.8
314.33813	133.3
315.24292	43.0
316.10803	63.4
317.28659	60.7
319.18738	10.6
320.32089	13.0
322.44595	19.6
323.24585	6.8
324.2774	24.8
325.24872	70.8
326.28262	47.8
327.24774	25.5
328.43488	41.5
329.27744	49.3
330.08942	16.1
331.27826	66.1
332.3392	47.1
333.51941	20.5
334.40485	57.1
335.21161	13.3
337.20114	13.2
338.39227	18.8
339.29828	26.2
340.21265	38.0
341.31369	58.4
342.26794	165.4
343.29669	97.0
344.34357	91.5
345.34088	49.0
346.35214	74.3
347.29431	45.1
348.3877	30.8
349.29352	2.8
351.22537	11.0
352.17542	47.2
353.24442	6.7
354.48041	60.6
355.34845	108.9
356.18231	48.6
357.35986	61.0
358.23126	30.6
359.30121	463.1
360.31995	152.1
361.29865	45.3
362.21524	40.2
363.37579	30.3
364.17267	19.3
365.22205	7.3
366.30341	26.6
367.34723	69.0
368.2944	28.2
369.2865	193.9
370.34552	98.7
371.41309	78.2
372.97293	263.3
373.64203	28.1
374.34305	34.5
375.28809	84.8
376.20251	72.2
377.22684	20.6
378.44055	45.6
379.47974	73.4
380.42365	57.9
381.29874	97.7
382.21338	34.0
383.29413	70.3
384.60974	76.8
385.27316	142.4
387.05563	436.0
388.47241	48.3
389.5896	33.3
390.23474	79.0
391.2804	64.3
392.3609	43.1
393.42404	55.4
394.36792	230.4
395.43228	76.0
396.51642	21.3
397.31775	188.3
398.39282	200.3
399.28943	103.8
400.25128	103.8
401.35297	127.1
402.39618	73.8
403.19263	13.2
404.16644	62.4
404.81073	24.4
406.36273	85.6
407.45526	38.0
408.46564	66.8
410.30249	113.3
411.28894	287.5
412.32703	50.9
413.96637	57.5
415.17242	25.0
416.28082	90.3
417.4458	71.2
418.71643	20.8
419.33728	16.7
420.46167	13.9
422.15778	122.9
423.19275	50.6
424.21088	85.5
425.46576	103.5
426.37549	136.2
427.40143	169.3
428.28723	142.2
429.17609	88.8
430.08673	100.0
430.94757	60.7
432.22864	75.2
433.5144	108.9
434.71448	219.2
435.5838	93.8
436.61487	160.8
437.55872	93.7
438.89935	69.1
439.51758	15.8
440.23547	54.2
441.11877	59.5
442.29651	224.9
443.57916	173.3
444.44672	169.9
445.24835	376.1
446.01605	195.6
447.43335	8.9
448.46014	37.4
449.27612	49.4
450.34766	140.2
451.47675	58.8
452.58771	114.8
453.45062	95.7
454.28021	29.8
455.28162	26.5
456.46924	189.0
457.55927	437.2
458.63623	216.4
459.5202	70.5
460.41211	211.7
461.34247	31.2
462.48615	85.0
463.35083	65.9
464.63727	129.5
465.37567	39.0
466.52594	99.4
467.34613	28.2
468.40137	130.6
469.43219	45.0
470.71661	102.8
471.44214	192.1
472.41003	448.8
473.3877	178.8
474.31995	109.7
475.60187	78.4
476.58899	122.8
478.19617	128.0
479.4986	86.1
480.48981	114.7
482.0177	120.6
483.08148	109.3
483.79663	61.6
484.67413	71.1
485.51001	167.6
486.29822	71.7
487.34546	267.7
488.24103	66.3
489.33789	106.3
491.10297	335.2
491.90247	307.6
492.57654	79.2
493.59631	64.8
494.41663	191.1
495.38385	220.1
496.2641	636.8
497.27338	292.5
498.69904	105.0
499.73621	107.9
501.16089	549.1
502.04572	517.3
503.22461	104.1
504.47156	111.3
505.80438	110.3
506.67975	69.6
507.57678	184.4
508.53284	135.5
509.36163	125.4
510.38916	90.0
511.64343	242.4
512.92694	355.0
513.98431	241.6
515.14886	306.2
516.19971	162.2
517.00317	90.2
518.04688	146.0
519.40814	34.1
520.65747	44.7
521.47736	209.8
522.59369	430.0
523.62061	134.0
524.61316	210.2
525.53058	223.7
526.71442	338.1
527.50665	299.7
528.46411	816.2
529.44824	1356.5
530.26343	666.0
531.12128	469.0
532.18677	150.8
532.99207	170.5
534.62952	331.7
535.64435	422.4
536.59961	505.8
537.45764	390.1
538.2641	287.8
539.54236	928.7
540.52075	1533.6
541.43536	1021.7
542.51746	644.7
543.56537	527.4
544.50934	277.9
545.54541	249.3
546.45459	234.9
547.48828	282.6
548.69482	1827.7
549.61847	1219.9
550.29297	236.6
550.97882	156.9
551.93182	108.9
554.19147	25.6
555.62128	8.7
557.50787	23.3
558.69318	126.9
559.78259	16.4
562.36176	4.0
563.10046	15.2
564.20209	45.1
565.68982	122.6
566.4635	86.0
567.33569	37.1
568.73151	89.0
569.47614	58.9
570.50946	55.6
571.90735	30.3
572.5343	35.3
573.48877	54.7
574.48901	86.3
575.59821	48.6
576.75745	58.2
578.32495	26.4
579.63385	24.4
580.84369	16.7
581.6554	18.9
582.79901	70.9
583.75964	136.2
584.69965	174.9
585.91956	58.1
586.53845	17.4
587.51202	24.1
589.75128	41.7
590.73962	62.2
591.48883	25.7
592.74506	78.0
593.42041	129.7
594.4444	15.5
595.42352	109.9
596.69513	66.5
597.52161	10.5
598.35071	29.3
599.56116	50.7
600.38531	142.5
601.61255	765.9
602.64539	334.4
603.4364	193.4
604.68268	67.2
606.18555	201.2
607.31763	67.5
608.07629	65.3
608.89667	35.5
610.30408	99.9
611.66608	25.9
612.53094	1.9
613.7887	81.7
614.61072	28.7
615.70435	49.2
616.41699	62.1
617.45386	80.8
618.5694	79.4
619.55176	12.9
620.56116	27.7
621.72949	15.8
622.43225	43.5
623.7962	66.0
624.66901	110.5
625.44586	41.8
626.77478	48.4
627.4389	60.8
628.44073	55.1
629.31696	67.0
630.4986	126.2
631.48022	121.1
632.62195	38.9
633.83173	24.7
636.79895	711.5
637.59564	1818.4
638.72144	1451.7
639.57581	735.0
640.70709	60.0
641.59625	41.6
642.56873	173.3
643.51068	128.3
644.50323	58.3
645.29126	52.3
646.49695	2.8
647.62683	60.1
648.43616	43.3
649.4834	19.8
650.44037	39.8
651.52466	39.6
652.14838	57.3
653.3429	45.1
654.59149	90.6
655.47693	34.8
656.65033	194.2
657.69714	44.8
658.51923	35.6
659.4187	19.0
660.58423	16.7
661.75995	81.9
662.9082	31.5
664.30603	45.5
666.0354	120.4
666.80048	4.0
667.8703	67.6
668.56757	35.7
669.37695	30.5
670.17963	37.3
670.96429	54.4
672.56738	207.6
673.65564	120.7
674.54382	89.8
675.51312	48.3
676.4743	18.4
678.34564	53.2
679.3501	25.8
680.23169	55.0
681.4245	78.5
682.41449	40.8
683.33429	60.7
684.56824	69.3
685.73981	60.3
686.88611	1141.9
687.70728	1164.0
688.67163	1130.3
689.5451	312.7
690.42871	89.5
691.28162	33.0
692.55402	28.3
693.6756	97.7
694.43225	5.1
695.75293	32.8
696.61304	32.2
697.58337	73.1
698.45581	57.6
699.0816	10.6
699.72345	45.8
700.52142	22.6
701.60596	108.4
702.65662	44.6
703.62567	80.2
704.65576	84.2
706.24176	279.7
707.40631	124.9
708.55121	17.7
709.5697	10.2
710.38068	10.0
712.01385	133.3
712.93634	36.5
713.94464	150.0
714.86261	30.7
715.51361	117.9
716.52661	154.9
717.79077	80.5
718.90234	40.7
719.61273	55.7
720.50061	41.6
721.5415	33.7
722.38153	24.8
723.54987	195.9
724.784	29.4
725.60663	39.9
726.89905	265.2
727.60791	167.1
728.74963	96.0
729.5564	456.4
730.54742	155.3
731.66156	146.4
732.66602	49.4
734.73071	39.3
735.70721	65.2
736.78754	46.5
737.73474	151.3
738.68542	126.6
739.61145	47.1
740.50201	115.3
741.50391	28.9
742.72498	224.7
743.73218	1339.7
744.75665	1020.9
745.73096	474.2
746.50842	73.6
747.51733	47.8
749.33502	41.5
750.35748	67.9
751.97827	69.6
753.48474	90.4
754.45026	55.2
755.60834	188.7
756.57178	58.2
757.40826	88.7
758.37073	153.7
759.53833	19.4
761.58185	92.9
762.93512	113.4
763.64294	55.1
764.4989	12.6
765.18951	8.9
765.79163	9.8
766.80157	53.6
767.4599	17.1
768.51355	15.8
769.41846	24.5
770.78137	35.6
771.9165	16.9
772.60217	40.7
773.54767	36.7
774.37958	37.5
775.50812	10.7
776.65692	31.4
778.95581	75.3
780.07416	32.6
780.94879	36.9
781.54956	32.9
782.4408	20.8
783.38464	18.4
784.89417	62.5
785.62811	2.3
786.87885	20.6
787.61035	17.8
788.54224	37.0
789.47131	16.1
790.59619	17.6
791.45453	3.7
792.242	25.4
793.42285	46.6
794.84735	19.6
795.61084	14.5
796.46216	19.0
797.55511	81.9
798.47638	42.6
799.42792	46.8
800.49884	146.7
801.5553	89.8
802.63745	24.4
803.60736	34.1
804.73889	43.6
805.6004	191.5
806.38348	23.7
809.45929	15.5
811.03766	38.3
812.55402	57.0
813.64465	26.5
815.64789	37.6
816.66241	28.9
817.67719	25.9
818.43439	14.6
819.51593	11.2
820.53699	3.9
821.34521	18.6
822.77008	6.9
823.65509	24.8
824.61902	21.0
825.84009	21.0
826.73444	21.9
827.64752	59.7
829.00409	42.7
829.617	93.9
830.61853	36.7
831.55872	22.4
832.44861	8.4
833.60144	17.0
834.50116	29.1
836.55029	12.1
837.60315	62.4
838.60675	126.3
839.6062	62.4
840.47443	21.9
841.67529	9.5
842.53296	11.7
843.69843	13.9
844.45349	35.0
845.83038	27.5
846.77283	37.9
847.65808	3.2
848.7016	18.4
849.6629	15.6
852.64825	28.1
853.5777	119.4
854.56134	75.8
855.52795	152.4
856.60144	93.6
857.83459	14.8
858.54382	27.2
859.672	10.2
860.53015	13.9
861.70959	11.8
862.64844	3.7
863.55768	22.9
864.64459	2.6
866.54962	153.4
867.54919	94.6
868.59583	29.6
869.64178	59.3
870.4129	4.5
871.60748	115.3
872.61029	230.8
873.59229	111.9
874.5415	60.8
875.67981	18.5
876.71991	17.9
878.76495	16.2
879.44617	10.0
880.67499	13.5
881.55511	38.1
882.64758	10.6
883.4906	5.5
884.60699	7.0
885.52838	23.2
886.61456	53.3
887.68005	52.1
888.53271	24.2
889.7851	65.5
890.67603	52.8
891.36395	7.1
892.46924	3.3
893.49945	28.4
894.72479	24.2
895.58899	14.7
896.85907	16.2
897.57965	19.8
899.80029	9.7
900.67047	41.0
901.53589	44.1
902.50854	67.6
903.62134	36.9
904.68494	512.0
905.56171	58.9
906.52313	41.3
910.53845	10.5
911.70178	31.4
912.57703	39.4
913.6745	103.2
914.63843	17.3
915.66034	26.2
916.6377	34.8
918.38739	11.6
919.76044	18.9
920.617	4.0
921.5592	33.5
922.60767	16.5
923.7854	6.6
924.68341	17.3
925.47357	5.0
927.75415	13.4
928.62695	12.8
929.68744	11.9
930.58099	3.1
931.64362	29.3
932.78461	20.8
933.96619	4.2
934.62189	4.7
938.12329	6.9
939.79706	28.4
940.63788	76.2
941.63794	641.8
942.59589	227.3
943.69836	150.6
944.61786	16.8
948.59821	11.5
949.5379	16.1
950.57526	13.1
951.67096	21.4
952.49756	9.7
953.70959	4.2
957.62585	8.2
958.76044	40.9
959.7005	89.7
960.68152	26.7
961.76379	43.5
962.83148	33.7
966.63623	23.6
967.52637	33.9
968.53497	25.1
970.72296	40.5
971.58899	16.5
973.70782	10.4
975.75458	7.1
980.5199	23.1
981.71185	22.1
983.56622	8.3
985.62817	59.9
986.99896	29.1
987.70435	9.5
988.62274	23.9
989.89307	7.1
990.80847	42.0
996.11963	16.6
1000.49884	27.1
1001.6601	13.6
1002.87378	43.2
1003.63055	28.5
1013.66705	22.9
1016.53339	8.3
1017.60553	28.4
1019.56946	15.5
1021.69958	7.8
1023.97949	17.6
1027.80359	10.0
1030.97913	19.7
1031.65417	17.5
1032.79639	5.4
1034.65808	18.5
1035.62952	42.2
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1041.55615	5.5
1044.53882	14.8
1047.11084	10.0
1050.32324	3.1
1056.64807	16.8
1057.75891	10.2
1059.63	9.5
1061.52368	16.9
1065.72778	15.1
1066.776	13.2
1071.5946	21.5
1072.49658	11.6
1077.69434	16.0
1091.80505	5.7
1092.75647	16.1
1094.1615	4.5
1094.85999	5.1
1104.01611	6.2
1114.79041	7.3
1127.70911	5.2
1128.64294	21.5
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009J5M
PEPMASS=558.488353
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=36.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 123.1779; sirius atomic difference: 4C, 21H, 1B, 2N, 1O; buddy atomic difference: 10C, 21H, 1N, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009J5M
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009J5M
SCANS=3573
ADDUCT=[M+H]+
EXACTMASS=557.48105305
FORMULA=N/A
SPLASH=splash10-0a4i-0242190000-963259c3d0c70baff479
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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145.02922	24.0
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542.46045	99.0
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556.40784	40.0
556.48669	48.0
556.53217	62.0
556.56616	30.0
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557.22498	18.0
557.34753	22.0
557.41187	116.0
557.45551	178.0
557.52063	33.0
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558.04999	19.0
558.3678	30.0
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561.48987	143.0
562.39301	16.0
562.51398	106.0
563.43042	20.0
569.27081	15.0
575.40942	18.0
610.32648	16.0
708.43713	23.0
1096.45874	18.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009J5N
PEPMASS=558.491134
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=36.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 123.1806) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009J5N
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009J5N
SCANS=3574
ADDUCT=[M+H]+
EXACTMASS=557.483834
FORMULA=N/A
SPLASH=splash10-0a4i-0332190000-47a79cdced8f0344523f
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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187.14648	24.0
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683.64899	13.0
778.88483	11.0
887.0061	22.0
948.35797	23.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009J5O
PEPMASS=559.436157
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=36.1887
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 124.1257; sirius atomic difference: 9C, 16H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009J5O
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009J5O
SCANS=3575
ADDUCT=[M+H]+
EXACTMASS=558.4288572300001
FORMULA=N/A
SPLASH=splash10-0a4i-0944040000-0a71145c4fdec3b95c9f
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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376.29248	82.0
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557.42828	83.0
558.45679	85.0
559.22137	84.0
559.38928	178.0
559.43414	256.0
559.49756	91.0
560.42535	94.0
561.42371	123.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009J5P
PEPMASS=559.471306
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=36.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 124.1608; sirius atomic difference: 5C, 20H, 2N, 1O; buddy atomic difference: 10C, 20H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009J5P
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009J5P
SCANS=3576
ADDUCT=[M+H]+
EXACTMASS=558.46400563
FORMULA=N/A
SPLASH=splash10-0a4i-0122190000-3cdda980ac6a5d196aa6
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009J5Q
PEPMASS=559.471459
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=36.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 124.161; sirius atomic difference: 5C, 20H, 2N, 1O; buddy atomic difference: 10C, 20H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009J5Q
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009J5Q
SCANS=3577
ADDUCT=[M+H]+
EXACTMASS=558.46415946
FORMULA=N/A
SPLASH=splash10-0bt9-0332190000-ca7190f9635699db4791
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009J5R
PEPMASS=559.471654
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=36.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 124.1612; sirius atomic difference: 5C, 20H, 2N, 1O; buddy atomic difference: 10C, 20H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009J5R
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009J5R
SCANS=3578
ADDUCT=[M+H]+
EXACTMASS=558.46435415
FORMULA=N/A
SPLASH=splash10-0a4i-0222190000-44ee290865557fdddf94
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009J5S
PEPMASS=559.471925
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=36.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 124.1614; sirius atomic difference: 5C, 20H, 2N, 1O; buddy atomic difference: 10C, 20H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009J5S
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009J5S
SCANS=3579
ADDUCT=[M+H]+
EXACTMASS=558.46462511
FORMULA=N/A
SPLASH=splash10-0bt9-0312190000-568b3755d572d851789e
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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557.40393	84.0
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558.45618	57.0
558.49969	30.0
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559.47589	720.0
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560.41614	45.0
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561.32751	115.0
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622.43231	19.0
653.41461	17.0
662.80109	35.0
737.49091	18.0
786.53333	20.0
795.53259	17.0
967.63434	17.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009J5T
PEPMASS=559.472113
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=36.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 124.1616; sirius atomic difference: 10C, 20H, -1O; buddy atomic difference: 10C, 20H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009J5T
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009J5T
SCANS=3580
ADDUCT=[M+H]+
EXACTMASS=558.46481308
FORMULA=N/A
SPLASH=splash10-0a4i-0332190000-06595d0612ee03ba8e2b
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
80.05524	22.0
81.06767	37.0
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543.48236	89.0
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546.27002	22.0
546.39197	11.0
556.4635	13.0
556.53473	41.0
557.21228	25.0
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557.45984	163.0
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558.33911	21.0
558.40948	18.0
558.45691	117.0
558.51556	137.0
559.38141	101.0
559.47217	1039.0
560.14618	14.0
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562.35242	28.0
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562.48627	77.0
563.45917	58.0
563.54858	24.0
564.48328	21.0
612.93207	11.0
948.95758	25.0
965.2879	12.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009J5U
PEPMASS=559.472929
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=36.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 124.1624; sirius atomic difference: 10C, 20H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009J5U
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009J5U
SCANS=3581
ADDUCT=[M+H]+
EXACTMASS=558.46562939
FORMULA=N/A
SPLASH=splash10-0a4i-0233190000-64a429c3aef27fe2316c
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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562.44995	16.0
563.49005	14.0
772.49078	15.0
882.84088	18.0
889.6355	16.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009J5V
PEPMASS=559.473107
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=36.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 124.1626; sirius atomic difference: 5C, 20H, 2N, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009J5V
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009J5V
SCANS=3582
ADDUCT=[M+H]+
EXACTMASS=558.46580662
FORMULA=N/A
SPLASH=splash10-0a4i-0121190000-825d6f6d62613f838b28
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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1378.74658	12.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009J5W
PEPMASS=559.473401
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=36.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 124.1629; sirius atomic difference: 5C, 20H, 2N, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009J5W
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009J5W
SCANS=3583
ADDUCT=[M+H]+
EXACTMASS=558.46610054
FORMULA=N/A
SPLASH=splash10-0a4i-0212190000-233f685cea215a6083c9
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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564.39185	21.0
564.48511	17.0
564.51941	18.0
565.45703	15.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009J5X
PEPMASS=559.476791
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=36.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 124.1663; sirius atomic difference: 5C, 20H, 2N, 1O; buddy atomic difference: 10C, 20H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009J5X
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009J5X
SCANS=3584
ADDUCT=[M+H]+
EXACTMASS=558.46949076
FORMULA=N/A
SPLASH=splash10-0bt9-1512190100-ca75b71cb401b3e6bff7
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
81.03038	73.0
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009J5Y
PEPMASS=559.764479
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=36.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 124.454) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009J5Y
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009J5Y
SCANS=3585
ADDUCT=[M+H]+
EXACTMASS=558.7571791
FORMULA=N/A
SPLASH=splash10-0002-0233490000-9a1f3eb4394dd133f157
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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773.38751	14.0
1170.57117	17.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009J5Z
PEPMASS=560.463378
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=36.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 125.1529; sirius atomic difference: 4C, 19H, 3N, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009J5Z
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009J5Z
SCANS=3586
ADDUCT=[M+H]+
EXACTMASS=559.45607772
FORMULA=N/A
SPLASH=splash10-0bt9-0223290000-8d8b25ad11f18f984b9e
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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BEGIN IONS
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END IONS

BEGIN IONS
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INCHIAUX=N/A
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USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009J61
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END IONS

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FILENAME=C26_library_final.mzXML
SEQ=*..*
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ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
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DATACOLLECTOR=helenamrusso
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INCHI=N/A
INCHIAUX=N/A
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USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009J62
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459.2644	211.8
460.1535	208.0
461.20728	743.6
462.2912	257.8
463.16638	173.8
464.31183	116.1
465.25873	140.8
466.44366	118.1
467.6275	195.5
468.44373	175.4
469.56305	143.4
470.44073	281.6
471.35986	192.7
472.3219	187.6
473.30334	230.4
474.24548	240.9
475.50043	234.9
476.4679	924.0
477.4613	413.1
478.58582	154.3
479.22583	71.1
480.11969	157.0
481.16553	309.6
482.2926	340.5
483.4776	220.4
484.67059	176.1
485.43884	563.8
486.35229	489.0
487.40521	324.2
488.35339	928.0
489.35468	617.2
490.40137	236.6
491.39758	107.9
492.24512	103.6
493.16077	172.1
494.03729	135.2
495.25604	204.3
496.09906	223.6
497.12372	423.5
498.22925	247.3
499.43695	269.2
500.3468	159.7
501.2829	311.6
502.38116	241.4
503.44006	223.1
504.5354	610.5
505.38806	407.1
506.30017	714.5
507.16833	381.8
508.18414	1343.6
509.1369	552.5
509.96362	562.2
511.15381	274.1
512.33521	263.7
513.28094	229.4
514.32721	230.3
515.50854	204.3
516.43402	417.6
517.45691	526.9
518.22192	529.5
519.21808	329.5
520.12494	359.3
521.08948	193.0
522.05249	446.8
523.20178	213.8
524.31055	149.2
525.23077	462.3
526.45563	1192.3
527.36871	745.8
528.38611	243.4
529.48029	469.2
530.61536	737.4
531.45197	461.4
532.35156	315.7
533.38287	484.8
534.42102	382.1
535.43121	573.1
536.29517	425.3
537.15845	171.6
538.54047	1088.6
539.49591	1850.1
540.55414	802.6
541.50293	433.7
542.52478	521.6
543.53192	3449.2
544.44897	3395.9
545.34583	1454.2
546.2453	470.1
547.08472	678.9
548.1582	570.9
549.46729	1398.6
550.52911	664.7
551.51141	973.8
552.63318	5139.7
553.58081	4657.1
554.4798	726.5
555.48962	77.3
556.26703	45.2
557.36493	180.1
560.30096	6.7
561.83759	78.1
562.73035	64.3
563.88879	27.0
566.39575	506.0
567.33032	153.0
568.79987	154.1
569.96674	169.9
570.96472	20.3
572.32086	69.9
573.47089	34.0
574.50275	57.0
575.36554	50.0
576.57837	46.9
577.59985	67.3
578.48425	70.1
579.39075	34.8
580.08984	139.9
580.83551	15.3
581.68115	58.6
582.53363	7.2
583.30212	113.9
584.35577	300.1
585.45911	123.7
586.52692	92.4
587.33185	113.7
588.53711	167.1
589.37866	108.6
590.68164	86.8
591.46216	93.5
592.59015	47.9
593.60101	24.3
594.48798	79.6
595.45221	38.4
596.46124	295.2
597.40393	158.5
598.42041	109.8
599.56018	136.6
600.55627	260.0
601.50244	101.7
602.34583	74.9
603.43115	36.7
604.36224	50.7
605.40143	59.3
606.56903	108.5
607.25037	114.8
608.14685	61.6
609.51929	83.8
610.37915	11.7
611.51257	49.5
612.58368	34.5
613.59998	125.2
614.46191	114.9
615.49957	293.3
616.5426	96.8
617.39673	327.9
618.43945	217.3
619.39978	65.7
620.26691	86.4
621.53491	122.0
622.49652	42.6
623.55103	63.6
624.63947	48.1
625.8952	141.1
626.6933	12.2
627.33923	85.6
628.60907	162.0
629.26428	56.3
630.27454	30.7
631.41272	71.3
632.42017	71.3
633.48004	44.9
634.38037	890.5
635.43109	370.6
636.37451	924.1
637.41254	425.2
638.45056	241.1
639.5072	317.2
640.35065	117.9
641.41449	65.0
642.35944	60.9
643.14209	11.7
644.59192	57.3
645.35376	65.6
646.53308	45.2
647.49487	79.0
648.55396	135.8
649.45343	77.7
650.68311	58.2
651.5415	207.1
652.56525	129.7
653.53467	89.0
654.60358	71.0
655.77063	131.4
656.69617	65.3
657.68286	74.9
658.74799	84.3
659.46143	109.0
660.58557	29.9
661.37341	60.5
662.4715	84.3
663.53906	110.4
664.43036	109.9
665.25311	110.1
666.48682	20.5
667.46545	127.1
668.71527	19.3
669.40216	7.0
670.53326	314.4
671.57507	169.8
672.45178	135.9
673.46167	442.0
674.41632	212.8
675.38116	75.4
676.50934	87.0
677.38586	119.0
678.60413	71.1
679.46997	1173.9
680.51013	566.2
681.53412	74.5
682.23639	4.7
683.54718	58.9
684.59778	74.9
685.599	62.4
686.4577	104.1
687.55884	85.6
688.55035	125.9
689.45276	104.0
690.49878	299.7
691.31482	163.2
692.55396	95.6
693.53021	77.3
694.37036	17.7
695.55353	31.7
696.32288	21.5
697.39343	65.3
698.64563	42.7
699.48718	17.6
700.70282	90.4
701.70734	62.0
702.50104	32.7
703.68372	80.4
704.53149	122.4
705.43616	281.7
706.52673	278.4
707.46094	1187.3
708.45111	3357.1
709.44434	1617.1
710.47241	2070.4
711.47784	748.3
712.5246	342.1
713.43024	437.5
714.66907	151.9
715.48132	51.6
716.26392	54.4
717.69543	80.4
718.78961	42.9
719.73749	105.1
720.65112	101.7
721.59619	67.8
722.47998	36.1
723.57306	17.4
724.45197	45.9
725.89752	10.8
726.51941	67.7
727.5163	40.9
728.61633	139.3
729.58923	73.0
730.48553	102.1
731.43854	91.0
732.52356	237.6
733.51068	118.9
734.65088	77.8
735.5401	89.8
736.51898	62.8
737.51147	52.4
738.5321	8.2
739.39197	13.0
740.33691	65.7
741.33533	96.5
742.63013	133.8
743.60138	82.1
744.44238	45.3
745.60657	195.9
746.47937	132.6
747.51001	113.4
748.44843	117.9
749.48883	58.0
750.23944	54.0
750.84485	3.7
751.54907	33.3
752.62396	52.8
753.94006	25.7
755.42755	66.2
756.17291	15.7
756.79535	14.4
757.95703	94.4
758.80139	128.8
759.45361	105.8
760.48596	27.9
761.58179	228.8
762.45978	69.4
763.59363	40.1
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765.55927	132.8
766.64795	183.5
767.57312	171.2
768.49554	92.8
770.53052	639.7
771.5686	341.8
772.612	481.1
773.58826	1555.2
774.62225	440.2
775.75439	236.8
776.57654	201.1
777.63824	136.3
778.46417	47.1
779.49878	306.6
780.48621	688.2
781.48645	2855.0
782.48938	4937.2
783.48865	2645.6
784.49689	1980.0
785.68402	97.3
786.58575	63.5
787.51007	117.1
788.25586	60.8
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790.14941	46.9
791.76727	112.6
792.64276	193.6
793.53345	78.6
794.46362	48.7
795.599	44.8
796.55804	45.6
797.55084	33.2
798.539	170.3
799.6084	161.8
800.60535	61.5
801.5647	113.3
802.55554	93.7
803.53851	365.4
804.51135	82.0
805.44745	38.6
806.6593	81.7
807.55408	96.6
808.56659	61.9
809.55585	199.3
810.55127	252.5
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812.5542	153.6
813.49329	18.7
814.47327	59.6
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816.64252	59.4
817.6358	32.5
818.67004	50.5
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820.56274	73.8
821.59009	75.3
822.44385	114.5
823.48676	92.9
824.5448	58.6
825.51819	3.3
826.58014	69.7
827.60522	52.0
828.57367	164.0
829.57593	100.2
830.61841	54.6
831.45837	58.0
832.46509	55.0
833.53723	54.8
834.43951	94.3
835.54291	43.7
836.50397	561.0
837.46289	209.4
838.7019	57.2
839.72998	40.6
840.70587	12.7
841.51068	10.6
842.49408	40.1
843.60693	73.3
844.56543	362.4
845.54504	569.5
846.62604	246.7
847.60992	158.4
848.72076	59.4
849.67242	34.4
850.65759	89.6
851.56647	47.4
852.73346	48.5
854.20459	3.3
854.97308	31.5
855.68811	99.3
856.77515	130.0
857.60706	60.3
858.63995	24.2
859.61334	8.5
860.57538	24.5
861.60797	68.3
862.65063	139.1
863.53278	140.7
864.55341	42.2
866.64337	61.7
867.44556	57.4
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870.72839	14.9
871.56287	39.3
872.5448	18.6
873.62329	25.3
874.60016	18.3
875.28595	9.0
876.56494	58.3
877.67206	31.4
878.51105	277.2
879.54285	106.2
880.53705	34.4
881.57739	67.0
883.54675	28.8
885.65778	7.6
886.599	18.2
887.65729	75.7
888.70703	7.7
889.93066	58.4
890.55817	49.8
891.56647	52.3
892.65356	22.3
893.52826	30.1
894.68793	186.0
895.58209	423.5
896.67731	228.4
897.63605	97.6
898.65417	53.1
899.55249	24.8
900.62262	63.5
901.68384	162.7
902.67285	85.9
903.70386	93.4
904.67261	120.6
905.6037	16.6
906.63397	57.9
907.63141	12.2
908.69501	19.1
909.53571	107.3
910.59113	38.7
911.60449	37.3
912.61487	49.9
913.71118	35.2
914.6817	10.8
916.59491	451.9
917.69739	98.1
918.86639	36.2
919.71747	25.4
920.87079	24.8
921.72675	101.5
922.62976	35.0
923.62463	40.3
924.46265	23.8
925.55341	58.3
926.83246	16.9
927.67548	45.2
928.81421	29.2
929.60474	4.6
930.55469	47.4
931.68597	72.0
932.65851	23.5
933.8634	9.6
934.75073	77.8
935.56665	39.3
936.71423	22.2
937.66406	4.1
938.79657	25.9
939.7002	71.9
940.89349	21.9
941.6098	10.9
942.66541	6.7
943.49146	11.2
944.64172	20.7
945.66351	9.8
946.5589	34.9
947.79449	31.0
948.66705	120.7
949.65259	323.7
950.62128	251.7
951.72406	508.1
952.59515	773.2
953.59052	436.6
954.62683	390.6
955.51312	18.7
956.6012	26.9
957.52191	87.2
958.64801	85.6
959.61389	141.9
960.67236	123.7
961.63721	120.0
962.43732	12.7
963.59277	33.6
964.63037	36.8
965.64252	109.2
966.62469	162.4
967.70068	208.2
968.63147	467.4
969.64459	337.3
970.62274	204.3
971.60553	56.8
972.67188	75.1
973.72339	22.0
974.76031	97.8
975.64966	635.3
976.59772	607.6
977.56946	417.0
978.62616	191.9
979.72357	14.7
980.66925	18.7
981.55139	14.0
982.45502	4.6
983.65826	10.2
984.73291	7.7
986.68921	12.2
987.72992	169.8
988.81207	19.9
991.63049	3.4
993.02032	20.6
993.7052	26.3
994.80609	26.8
995.56512	30.8
996.5437	9.5
998.55847	12.3
1002.78723	8.4
1005.34894	18.0
1007.49005	92.2
1008.61456	389.8
1009.62531	862.1
1010.57007	488.5
1011.58844	466.9
1012.47949	63.7
1013.27643	8.7
1016.06512	3.8
1017.17395	3.4
1018.63507	39.9
1019.8056	3.0
1020.72107	14.5
1021.75543	18.9
1023.7254	13.4
1024.61694	5.7
1026.33569	23.3
1029.58252	16.4
1030.71094	10.6
1033.58252	23.4
1034.49719	25.4
1035.83228	6.6
1044.15417	2.7
1051.72729	8.9
1054.12866	7.2
1057.20056	6.7
1061.58667	9.0
1062.67444	10.4
1063.63831	4.2
1064.72388	26.3
1066.06567	4.4
1076.67505	70.6
1077.61743	56.9
1078.73962	22.5
1079.66248	23.4
1080.91223	17.3
1082.79651	14.1
1084.14209	3.7
1089.69507	12.4
1092.58582	9.4
1099.4718	34.5
1100.60669	48.5
1101.88635	10.7
1103.21301	7.9
1121.91479	8.1
1125.74109	3.7
1126.74963	3.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009J63
PEPMASS=561.324501
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=36.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 126.014; sirius atomic difference: -2C, 2H, 6N, 4O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009J63
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009J63
SCANS=3590
ADDUCT=[M+H]+
EXACTMASS=560.31720068
FORMULA=N/A
SPLASH=splash10-08fr-0000090000-899fed3b505466201935
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
120.96634	24.0
125.13028	35.0
157.10284	23.0
261.13095	17.0
264.23868	24.0
268.17313	19.0
283.2594	19.0
284.29248	24.0
329.27951	21.0
343.17953	36.0
347.29684	26.0
363.15985	22.0
385.21646	19.0
458.27652	17.0
469.30731	20.0
479.32709	21.0
480.99039	25.0
515.31793	43.0
517.32159	25.0
533.32898	19.0
553.78534	25.0
554.83612	18.0
558.45593	56.0
559.37823	500.0
559.47284	20.0
559.52179	68.0
560.37659	240.0
560.48517	21.0
560.51984	58.0
560.84021	39.0
561.32635	505.0
561.38483	79.0
561.53046	34.0
562.26526	19.0
562.323	206.0
562.3667	22.0
562.41339	28.0
563.32886	95.0
563.37341	58.0
564.30249	36.0
564.34814	23.0
943.91327	44.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009J64
PEPMASS=561.45124
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 126.1407; sirius atomic difference: 7C, 20H; buddy atomic difference: 9C, 18H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009J64
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009J64
SCANS=3591
ADDUCT=[M+H]+
EXACTMASS=560.44393986
FORMULA=N/A
SPLASH=splash10-08gi-3987230000-843b54e0bb93f3a1fda2
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
52.06436	132.0
54.23296	284.0
69.81302	344.0
77.02415	400.0
79.0404	208.0
80.92879	208.0
81.05312	452.0
84.65895	196.0
84.81635	244.0
85.08757	328.0
85.58714	216.0
86.0808	320.0
89.22462	248.0
90.76178	180.0
91.04612	376.0
93.05142	272.0
94.83142	312.0
95.07093	108.0
96.07653	196.0
97.08277	156.0
97.53778	208.0
97.67135	236.0
102.23479	140.0
107.03603	264.0
107.08008	292.0
108.07521	276.0
109.08883	304.0
111.06567	280.0
116.52639	300.0
117.05923	208.0
119.04652	304.0
119.07496	288.0
119.81782	112.0
120.53486	112.0
121.0549	148.0
121.08959	452.0
121.64402	140.0
123.10336	216.0
124.07239	224.0
127.09787	104.0
131.07773	268.0
132.07201	136.0
132.97601	208.0
133.09195	384.0
135.0704	168.0
135.10471	460.0
136.11214	160.0
137.12053	220.0
138.12347	260.0
138.8792	236.0
138.90497	116.0
139.1042	224.0
142.931	156.0
145.09727	204.0
147.10768	184.0
148.10852	228.0
149.08264	204.0
149.12354	456.0
153.11972	176.0
157.08601	192.0
158.7749	276.0
159.10573	196.0
159.13332	228.0
161.00967	216.0
161.09293	96.0
161.1232	344.0
163.10515	136.0
164.14267	172.0
165.14471	264.0
173.1227	504.0
175.14061	172.0
176.15234	276.0
181.09064	180.0
183.05505	192.0
183.10347	116.0
187.14137	236.0
189.11041	212.0
189.15416	216.0
191.13611	196.0
192.14336	192.0
193.08971	220.0
194.10207	156.0
197.12157	152.0
201.16235	208.0
202.14932	216.0
202.89053	244.0
204.17247	292.0
205.15079	208.0
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009J65
PEPMASS=561.453617
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=36.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 126.1431; sirius atomic difference: 9C, 18H; buddy atomic difference: 9C, 18H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009J65
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009J65
SCANS=3592
ADDUCT=[M+H]+
EXACTMASS=560.4463167700001
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MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009J66
PEPMASS=561.479913
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=36.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 126.1694; sirius atomic difference: 3C, 19H, 1F, 6N, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009J66
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009J66
SCANS=3593
ADDUCT=[M+H]+
EXACTMASS=560.47261298
FORMULA=N/A
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MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
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CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009J67
PEPMASS=561.484668
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=36.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 126.1742; sirius atomic difference: 10C, 22H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009J67
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009J67
SCANS=3594
ADDUCT=[M+H]+
EXACTMASS=560.4773681400001
FORMULA=N/A
SPLASH=splash10-03di-0475590000-585c70bdaf84f2f4b3ea
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

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SEQ=*..*
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DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
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USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009J68
SCANS=3595
ADDUCT=[M+H]+
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563.25836	23.0
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564.51343	15.0
565.22693	15.0
565.41858	67.0
565.44489	64.0
566.39893	27.0
569.52466	20.0
583.79254	11.0
821.06183	34.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009J69
PEPMASS=561.485727
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=36.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 126.1752; sirius atomic difference: 10C, 22H, -1O; buddy atomic difference: 10C, 22H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009J69
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009J69
SCANS=3596
ADDUCT=[M+H]+
EXACTMASS=560.47842722
FORMULA=N/A
SPLASH=splash10-03di-0221190000-51490a2271aa0c4b3215
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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561.41614	219.0
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562.05139	13.0
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563.1181	21.0
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563.33704	322.0
563.4549	66.0
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564.27161	21.0
564.32971	108.0
564.47583	72.0
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566.57471	11.0
566.65186	13.0
765.34161	18.0
935.96881	21.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009J6A
PEPMASS=561.485854
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=36.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 126.1754; sirius atomic difference: 10C, 22H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009J6A
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009J6A
SCANS=3597
ADDUCT=[M+H]+
EXACTMASS=560.47855355
FORMULA=N/A
SPLASH=splash10-03di-0111190000-d48eb8b4e505d2ff2b7c
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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558.35571	20.0
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572.25116	15.0
851.86664	24.0
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1019.80872	12.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009J6B
PEPMASS=561.486052
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=36.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 126.1756; sirius atomic difference: 10C, 22H, -1O; buddy atomic difference: 10C, 22H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009J6B
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009J6B
SCANS=3598
ADDUCT=[M+H]+
EXACTMASS=560.47875189
FORMULA=N/A
SPLASH=splash10-08fr-0222190000-c42148f54cb95da5db57
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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93.06845	20.0
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851.54218	17.0
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970.70245	16.0
END IONS

BEGIN IONS
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PEPMASS=561.486098
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 126.1756; sirius atomic difference: 10C, 22H, -1O; buddy atomic difference: 10C, 22H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009J6C
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009J6C
SCANS=3599
ADDUCT=[M+H]+
EXACTMASS=560.47879776
FORMULA=N/A
SPLASH=splash10-01ot-2942120000-8f16fe4f34e3b1577fe0
MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009J6D
PEPMASS=561.486148
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=36.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 126.1756; sirius atomic difference: 10C, 22H, -1O; buddy atomic difference: 10C, 22H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009J6D
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009J6D
SCANS=3600
ADDUCT=[M+H]+
EXACTMASS=560.4788475500001
FORMULA=N/A
SPLASH=splash10-03di-1445490100-bd17a8b18ad994bb6030
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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1989.66028	20.0
END IONS

BEGIN IONS
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PEPMASS=561.486417
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=36.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 126.1759; sirius atomic difference: 10C, 22H, -1O; buddy atomic difference: 10C, 22H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009J6E
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009J6E
SCANS=3601
ADDUCT=[M+H]+
EXACTMASS=560.47911749
FORMULA=N/A
SPLASH=splash10-03di-0965450000-40cf89ad692cdacbbadb
MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009J6F
PEPMASS=561.486568
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=36.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 126.1761; sirius atomic difference: 10C, 22H, -1O; buddy atomic difference: 10C, 22H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009J6F
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009J6F
SCANS=3602
ADDUCT=[M+H]+
EXACTMASS=560.47926814
FORMULA=N/A
SPLASH=splash10-03di-0695650000-0214416ad5160a44e92e
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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563.47827	77.0
563.60321	67.0
564.35413	151.0
1121.29907	38.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009J6G
PEPMASS=561.486624
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=36.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 126.1761; sirius atomic difference: 10C, 22H, -1O; buddy atomic difference: 10C, 22H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009J6G
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009J6G
SCANS=3603
ADDUCT=[M+H]+
EXACTMASS=560.47932417
FORMULA=N/A
SPLASH=splash10-03dj-1776390000-4b25ae0039d798e2351a
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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562.33411	86.0
562.40662	150.0
562.49646	152.0
563.32959	50.0
620.81915	52.0
737.49805	56.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009J6H
PEPMASS=561.487065
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=36.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 126.1766; sirius atomic difference: 10C, 22H, -1O; buddy atomic difference: 10C, 22H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009J6H
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009J6H
SCANS=3604
ADDUCT=[M+H]+
EXACTMASS=560.4797654600001
FORMULA=N/A
SPLASH=splash10-03dj-0193330000-c03cae057f0fb7fd9d54
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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670.26343	54.0
763.70319	35.0
841.6723	40.0
1233.49194	39.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009J6I
PEPMASS=561.49
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 126.1795; sirius atomic difference: 10C, 22H, -1O; buddy atomic difference: 10C, 22H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009J6I
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009J6I
SCANS=3605
ADDUCT=[M+H]+
EXACTMASS=560.4827
FORMULA=N/A
SPLASH=splash10-08mi-0933330000-8bbf5a56cae68afa400e
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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105.0334	15148.7
105.07026	34282.7
107.08585	56749.1
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283.23782	3681.5
287.2009	5827.9
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419.23666	4750.0
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423.35605	4604.4
427.3555	48589.3
431.33795	32320.5
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435.34308	18388.0
441.37155	28542.8
443.33228	4702.7
445.36447	56263.8
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449.36188	52985.5
459.38275	37556.9
463.26962	6041.6
463.37491	72215.9
473.39557	5396.0
477.39249	38652.3
503.12802	4156.2
507.36172	4230.2
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525.38269	6566.4
525.46606	59979.7
543.47583	191036.7
561.33038	114362.1
561.48267	366214.4
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009J6J
PEPMASS=561.486803
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=36.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 126.1763; sirius atomic difference: 10C, 22H, -1O; buddy atomic difference: 10C, 22H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009J6J
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009J6J
SCANS=3606
ADDUCT=[M+H]+
EXACTMASS=560.47950267
FORMULA=N/A
SPLASH=splash10-08fr-0212190000-33e6b6264e4e6bfe0a96
MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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561.14172	33.0
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563.13416	15.0
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563.33319	157.0
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564.34027	58.0
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567.24103	19.0
605.32123	20.0
666.98102	20.0
938.67126	21.0
1095.7533	20.0
1432.41028	17.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009J6K
PEPMASS=561.486936
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=36.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 126.1764; sirius atomic difference: 10C, 22H, -1O; buddy atomic difference: 10C, 22H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009J6K
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009J6K
SCANS=3607
ADDUCT=[M+H]+
EXACTMASS=560.47963635
FORMULA=N/A
SPLASH=splash10-03di-0121190000-1da2feba8d90fbeaee93
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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567.40375	17.0
732.67932	18.0
935.59845	26.0
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967.53369	44.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009J6L
PEPMASS=561.486944
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=36.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 126.1764; sirius atomic difference: 10C, 22H, -1O; buddy atomic difference: 10C, 22H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009J6L
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009J6L
SCANS=3608
ADDUCT=[M+H]+
EXACTMASS=560.47964437
FORMULA=N/A
SPLASH=splash10-03di-0222190000-c47c69e1a61a93cfe227
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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700.21558	28.0
829.05365	17.0
999.11371	25.0
1150.79834	16.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009J6M
PEPMASS=561.487155
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=36.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 126.1767; sirius atomic difference: 10C, 22H, -1O; buddy atomic difference: 10C, 22H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009J6M
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009J6M
SCANS=3609
ADDUCT=[M+H]+
EXACTMASS=560.47985451
FORMULA=N/A
SPLASH=splash10-03di-0111190000-a4f631ba279ef5571b25
MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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694.35571	18.0
703.26196	16.0
838.52899	14.0
1906.43518	14.0
END IONS

BEGIN IONS
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PEPMASS=561.487593
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=36.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 126.1771; sirius atomic difference: 10C, 22H, -1O; buddy atomic difference: 10C, 22H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009J6N
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009J6N
SCANS=3610
ADDUCT=[M+H]+
EXACTMASS=560.480293
FORMULA=N/A
SPLASH=splash10-03di-0556490000-07901617ca0bb8097229
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009J6O
PEPMASS=561.487668
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=36.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 126.1772; buddy atomic difference: 10C, 22H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009J6O
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009J6O
SCANS=3611
ADDUCT=[M+H]+
EXACTMASS=560.48036783
FORMULA=N/A
SPLASH=splash10-03di-1454392210-1960c5a55dde089f7bd7
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009J6P
PEPMASS=561.487774
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 126.1773; sirius atomic difference: 18H, 10N, -2O; buddy atomic difference: 10C, 22H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009J6P
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009J6P
SCANS=3612
ADDUCT=[M+H]+
EXACTMASS=560.48047389
FORMULA=N/A
SPLASH=splash10-03di-2952130000-42abda2df716dffd03f5
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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1956.06787	236.0
1956.43713	228.0
1983.32861	208.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009J6Q
PEPMASS=561.487929
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=36.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 126.1774; sirius atomic difference: 10C, 22H, -1O; buddy atomic difference: 10C, 22H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009J6Q
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009J6Q
SCANS=3613
ADDUCT=[M+H]+
EXACTMASS=560.48062925
FORMULA=N/A
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MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009J6R
PEPMASS=561.48884
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=36.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 126.1783; sirius atomic difference: 10C, 22H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009J6R
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009J6R
SCANS=3614
ADDUCT=[M+H]+
EXACTMASS=560.48153988
FORMULA=N/A
SPLASH=splash10-03di-0211190000-5e96e890d559c479351c
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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991.7019	21.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009J6S
PEPMASS=561.489253
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=36.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 126.1788; sirius atomic difference: 10C, 22H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009J6S
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009J6S
SCANS=3615
ADDUCT=[M+H]+
EXACTMASS=560.48195284
FORMULA=N/A
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009J6T
PEPMASS=562.367528
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=36.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 127.057) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009J6T
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009J6T
SCANS=3616
ADDUCT=[M+H]+
EXACTMASS=561.36022781
FORMULA=N/A
SPLASH=splash10-03di-0322290100-f7ea18acce6c309779e2
MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
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1978.93945	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009J6U
PEPMASS=563.332901
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=36.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 128.0224; sirius atomic difference: 8N, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009J6U
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009J6U
SCANS=3617
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MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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1051.77502	18.0
1152.81055	18.0
END IONS

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DATACOLLECTOR=helenamrusso
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509.36249	5724.2
526.43732	7108.1
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527.43756	2978.0
545.38416	11521.9
563.35583	3024.6
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BEGIN IONS
TITLE=GNPS2LIB00000009J6W
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DATACOLLECTOR=helenamrusso
SMILES=N/A
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SCANS=3619
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574.69592	14.0
886.37067	36.0
952.12189	35.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009J6X
PEPMASS=563.436653
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=36.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 128.1262; sirius atomic difference: 3C, 16H, 2N, 3O; buddy atomic difference: 14C, 12H, 2N) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009J6X
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009J6X
SCANS=3620
ADDUCT=[M+H]+
EXACTMASS=562.42935256
FORMULA=N/A
SPLASH=splash10-004i-0752970000-601dea5d70d13557fc25
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009J6Y
PEPMASS=563.441826
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=36.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 128.1313; sirius atomic difference: 5C, 14H, 5N, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009J6Y
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009J6Y
SCANS=3621
ADDUCT=[M+H]+
EXACTMASS=562.43452617
FORMULA=N/A
SPLASH=splash10-004i-0642790000-0cd2d71a08c6950a79b5
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

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END IONS

BEGIN IONS
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PEPMASS=563.442931
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=36.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 128.1324; sirius atomic difference: 5C, 14H, 5N, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009J70
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009J70
SCANS=3623
ADDUCT=[M+H]+
EXACTMASS=562.43563111
FORMULA=N/A
SPLASH=splash10-004i-0961980000-998f0b429bd2e2b6d44f
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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1980.39636	20.0
END IONS

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BEGIN IONS
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1971.46753	212.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009J74
PEPMASS=565.517937
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=36.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 130.2074; sirius atomic difference: 6C, 22H, 1B, 3N, -1O; buddy atomic difference: 10C, 26H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009J74
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009J74
SCANS=3627
ADDUCT=[M+H]+
EXACTMASS=564.51063737
FORMULA=N/A
SPLASH=splash10-00ls-1791130000-d611d0390bd89c2e401d
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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2001.40625	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009J75
PEPMASS=567.317464
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 132.007; sirius atomic difference: 4C, 4H, 5O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009J75
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009J75
SCANS=3628
ADDUCT=[M+H]+
EXACTMASS=566.310164040628
FORMULA=N/A
SPLASH=splash10-03xu-5915050000-538d1f23f9376cc77b3d
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive HF
IONIZATION=ESI
CHROMATOGRAPHY=LC
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57.03349	14237.3
59.01275	68173.1
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63.03378	12765.2
63.03791	7498.8
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71.01267	59196.5
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80.96398	6388.0
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85.03287	2709.1
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91.16763	3188.3
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129.0181	43346.3
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157.01302	22991.1
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210.27448	3958.9
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283.26309	42350.1
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347.29272	15306.1
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391.28442	533543.3
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415.27939	4354.5
423.2215	8012.0
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498.28754	34657.3
499.2905	17786.8
505.31589	15938.1
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507.32623	17128.5
508.34225	19876.8
521.33154	8218.2
546.09131	3815.5
549.30566	13782.0
566.30743	12147.8
567.02386	5436.9
567.31659	478031.6
568.32581	132088.8
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009J76
PEPMASS=568.381714
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 133.0712; sirius atomic difference: 5C, 11H, 1N, 3O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009J76
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009J76
SCANS=3629
ADDUCT=[M+H]+
EXACTMASS=567.374413867188
FORMULA=N/A
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IONIZATION=ESI
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143.08487	488.5
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262.21606	2535.6
263.19971	2446.1
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271.20584	578.4
273.22079	505.1
275.19916	716.4
276.23273	1284.4
277.21545	744.3
311.23669	442.9
311.27194	472.8
313.28754	426.1
321.25635	699.1
328.29822	842.4
329.28293	3245.2
331.29764	1691.5
337.23621	301.5
338.28442	1114.1
339.26746	11491.8
346.30859	1225.3
347.29407	3056.0
356.29398	17354.5
357.27798	36350.9
358.22147	896.5
374.30444	15234.4
375.28848	17892.0
392.31497	3712.6
393.29843	908.0
410.32446	465.8
431.3147	710.0
449.32364	649.8
491.33572	2753.1
508.3627	3501.9
509.34341	629.1
532.07593	296.9
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009J77
PEPMASS=569.404269
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=37.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 134.0938; sirius atomic difference: 7C, 10H, 4N, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009J77
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009J77
SCANS=3630
ADDUCT=[M+H]+
EXACTMASS=568.39696929
FORMULA=N/A
SPLASH=splash10-014i-0221090000-e2f46a7e5131c25ff22f
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
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967.67505	17.0
1120.13367	16.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009J78
PEPMASS=569.477978
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=37.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 134.1675; sirius atomic difference: 8C, 22H, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009J78
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009J78
SCANS=3631
ADDUCT=[M+H]+
EXACTMASS=568.4706777600001
FORMULA=N/A
SPLASH=splash10-0ff0-0333290000-ca56c34bbe1da3b473ee
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009J79
PEPMASS=570.508559
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=37.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 135.1981; sirius atomic difference: 8C, 25H, 1N; buddy atomic difference: 8C, 25H, 1N) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009J79
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009J79
SCANS=3632
ADDUCT=[M+H]+
EXACTMASS=569.50125885
FORMULA=N/A
SPLASH=splash10-0w30-1392180001-9072aea2dac4effaec1e
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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349.25208	220.0
350.14801	144.0
356.77069	224.0
368.25787	216.0
371.23856	176.0
380.65591	236.0
381.35049	192.0
387.2663	240.0
393.51941	56.0
416.33496	168.0
425.1467	100.0
428.30878	228.0
429.30087	268.0
430.2941	164.0
434.84631	232.0
445.31366	216.0
455.38785	228.0
460.70609	168.0
463.36823	128.0
473.92905	152.0
475.31494	64.0
481.36276	188.0
485.33997	116.0
488.48517	100.0
492.97705	100.0
493.4097	164.0
508.19699	68.0
509.34488	240.0
517.47528	168.0
520.74097	76.0
521.42615	144.0
523.24353	36.0
525.36475	88.0
525.72931	144.0
529.09863	256.0
531.31409	152.0
532.45569	152.0
533.41028	112.0
534.4881	888.0
535.49054	808.0
535.53632	200.0
536.49646	172.0
537.41278	160.0
537.49054	136.0
537.99304	252.0
538.4173	136.0
538.45422	148.0
538.79102	56.0
539.40491	48.0
540.1947	128.0
540.49048	152.0
545.25665	116.0
545.40479	132.0
548.02216	192.0
552.4964	3104.0
552.61731	208.0
553.36365	212.0
553.43213	144.0
553.49841	952.0
553.5719	276.0
553.62555	64.0
554.50629	412.0
555.15149	84.0
555.49347	100.0
555.54028	80.0
556.20587	112.0
556.28088	144.0
557.30347	192.0
558.28473	108.0
559.21985	128.0
561.91681	240.0
566.31738	52.0
567.39178	324.0
567.62854	112.0
568.44446	496.0
568.97449	48.0
569.27411	160.0
569.39185	164.0
569.43079	240.0
569.47247	124.0
570.37897	108.0
570.45258	332.0
570.89655	196.0
571.12933	56.0
571.37183	116.0
571.39502	208.0
571.46057	188.0
571.72333	228.0
571.76135	112.0
572.29388	312.0
572.38428	136.0
572.44861	196.0
572.92181	188.0
573.29303	240.0
573.38672	180.0
573.55487	156.0
573.88342	280.0
573.95483	52.0
574.28351	144.0
574.3407	108.0
574.40979	180.0
574.59796	40.0
574.63135	60.0
575.24146	76.0
577.10248	56.0
586.05786	64.0
605.24603	88.0
618.42908	200.0
620.45764	96.0
657.48895	156.0
674.5058	108.0
679.44543	136.0
732.57452	164.0
737.51416	268.0
743.39697	160.0
773.55676	116.0
775.55408	84.0
783.29633	144.0
791.57886	200.0
792.45306	180.0
795.54004	232.0
803.05389	144.0
826.52307	120.0
833.57922	236.0
834.60693	92.0
848.63263	60.0
851.62347	116.0
852.74353	148.0
853.59125	180.0
854.59058	124.0
891.61597	204.0
891.70764	132.0
892.40826	76.0
906.66736	320.0
907.62207	140.0
908.77234	96.0
909.63074	372.0
912.63586	140.0
912.6839	60.0
944.86517	168.0
953.67896	232.0
954.66144	144.0
964.69348	120.0
968.71106	124.0
969.65796	104.0
969.74463	168.0
970.68781	216.0
1017.02173	124.0
1372.21057	80.0
1424.95593	24.0
1483.56958	92.0
1862.05737	128.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009J7A
PEPMASS=572.304749
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 136.9942) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009J7A
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009J7A
SCANS=3633
ADDUCT=[M+H]+
EXACTMASS=571.297448535156
FORMULA=N/A
SPLASH=splash10-0bt9-0033490000-37a22fa73f34563ac8f2
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
157.024	5.2
161.03972	3.8
162.14294	11.6
166.1248	9.6
167.12779	23.3
168.08258	12.0
169.20724	67.7
170.26633	28.4
171.0677	25.7
171.86772	17.8
173.21681	73.5
174.13298	49.4
175.0905	2131.7
176.17976	66.9
177.19345	38.9
178.16786	17.1
179.23529	14.9
180.35699	7.4
181.17737	44.2
182.26669	20.9
183.17166	155.6
184.16745	46.6
185.1821	205.5
186.17412	341.6
187.11172	157.8
188.12761	36.3
189.17526	22.6
191.17578	18.3
192.25728	14.2
193.18605	32.6
194.12756	37.0
195.21085	54.2
196.14861	46.1
197.10693	34.1
198.21794	110.4
199.19614	186.4
200.13292	117.7
201.13503	123.8
202.18225	66.8
203.19154	54.6
204.13011	709.4
205.08319	84.1
206.31056	13.2
208.21872	43.1
209.09132	40.1
210.16455	120.9
211.11629	124.1
212.23923	94.5
213.1969	262.1
214.24152	148.8
215.14421	254.3
216.38538	70.1
217.1731	29.7
218.22839	252.2
219.2966	29.6
220.48325	17.8
221.14731	53.1
222.15744	20.9
223.11487	197.6
224.22443	67.3
225.16872	104.2
226.20795	185.8
227.09802	226.1
228.14734	325.1
229.19473	380.1
230.1387	342.8
231.25699	37.8
232.23177	151.3
233.20944	13.6
234.21526	126.6
235.10727	19.4
236.2204	39.1
237.14749	108.6
238.14072	127.3
239.2406	212.7
240.22856	111.7
241.14264	211.4
242.15073	299.6
243.24065	400.8
244.17874	155.3
245.08768	154.3
246.14676	143.3
247.25092	29.5
248.17593	67.8
249.241	71.9
250.15924	41.9
251.1264	81.4
252.1774	95.5
253.24997	279.1
254.13414	318.6
255.21689	252.0
256.15213	722.8
257.2229	311.1
258.23956	502.3
259.20868	47.9
260.19769	279.0
261.21045	168.7
262.17206	89.8
263.21533	77.5
264.16028	67.1
265.13351	64.9
266.19138	40.0
267.30936	48.6
268.32251	143.6
269.25589	306.1
270.44092	184.8
271.20441	1676.7
272.17932	442.6
273.3457	137.3
274.30298	163.4
275.31818	127.0
276.17096	146.3
277.19885	24.4
278.24802	33.2
279.16278	79.7
280.24585	107.6
281.21112	90.6
282.22272	261.3
283.25027	101.2
284.28122	275.7
285.2215	229.7
286.13959	952.0
287.1651	308.9
288.24292	321.5
289.17477	93.1
290.15228	98.3
291.30212	69.7
292.27557	63.9
293.19562	69.8
294.32465	99.7
295.16071	85.3
296.19922	332.3
297.20682	161.5
298.21478	356.8
299.19806	6905.5
300.17456	1579.6
301.28369	381.9
302.2226	167.0
303.18451	97.5
304.34668	59.9
305.34152	101.1
306.26477	109.1
307.3399	116.4
308.3335	116.6
309.3266	158.5
310.26181	277.8
311.1701	212.4
312.15918	342.1
313.23422	342.9
314.16711	950.7
315.24042	316.3
316.2735	186.9
317.33466	399.8
318.2923	227.6
319.34973	45.4
320.28088	47.2
321.29272	47.4
322.33032	225.0
323.26514	176.1
324.24091	382.2
325.20148	214.2
326.26227	242.1
327.22626	489.3
328.23584	683.5
329.27869	537.8
330.20239	196.5
331.29224	749.9
332.26929	158.7
333.31091	120.1
334.25153	163.1
335.28461	89.3
336.28436	55.4
337.53897	129.0
338.3446	256.3
339.23007	128.3
340.33765	154.2
341.25528	261.9
342.22778	945.9
343.30475	298.2
344.25891	190.5
345.28134	377.2
346.29166	229.1
347.29877	374.9
348.298	82.9
349.27637	102.0
350.14743	56.3
351.30914	79.2
352.26678	275.9
353.25006	264.4
354.28589	300.9
355.26303	479.1
356.2594	455.7
357.24597	323.1
358.23383	167.6
359.25845	438.0
360.25323	214.4
361.2756	242.4
362.18555	102.9
363.35083	120.2
364.26093	75.2
365.43604	104.5
366.23035	118.8
367.284	85.0
368.237	189.2
369.25964	655.0
370.23636	688.0
371.21228	950.6
372.21722	448.7
373.22314	198.1
374.3266	150.9
375.33563	81.4
376.25195	194.2
377.18829	92.0
378.20844	78.3
379.3009	109.0
380.31445	286.5
381.25305	501.7
382.40274	345.0
383.30023	202.8
384.34027	118.5
385.34531	168.0
386.24796	355.1
387.30713	1129.5
388.34894	278.5
389.38351	234.1
390.30042	124.6
391.30066	192.0
392.24234	80.4
393.34656	58.5
394.13245	78.5
395.28955	50.5
396.25616	60.4
397.29291	242.4
398.26086	881.5
399.23486	1629.3
400.31915	519.2
401.22394	304.8
402.28748	303.0
403.36804	230.1
404.22852	950.8
405.3291	66.8
406.33685	108.8
407.21692	174.5
408.33386	404.1
409.22687	598.4
410.29095	301.7
411.30908	146.7
412.30792	193.6
413.35229	181.8
414.29742	298.1
415.24518	404.5
416.30286	294.1
417.21533	207.0
418.25775	195.3
419.26312	160.0
420.28467	64.1
421.31311	112.0
422.40601	217.1
423.36554	202.3
424.31982	180.0
425.31024	315.4
426.22443	956.7
427.26245	561.9
428.31067	377.8
429.41962	174.6
430.37183	141.9
431.48413	228.7
432.36829	448.5
433.29498	163.2
434.30688	19.2
435.21643	144.6
436.42438	153.8
437.29071	107.4
438.30414	164.8
439.4754	227.2
440.3963	216.6
441.42664	166.2
442.39355	514.4
443.25677	486.7
444.31732	965.3
445.33008	615.6
446.25275	346.7
447.3374	72.3
448.25482	73.1
449.08484	85.2
450.16547	100.1
451.21521	152.7
452.14423	133.0
453.21185	200.8
454.40259	293.9
455.26971	78.4
456.38544	227.0
457.31909	198.8
458.36963	309.4
459.37665	701.9
460.328	936.7
461.45563	423.6
462.48792	1447.0
463.45453	726.9
464.37549	281.8
465.4339	104.1
466.35083	242.3
467.46497	179.8
468.33661	234.2
469.328	277.1
470.41394	269.5
471.58173	933.5
472.51764	598.9
473.41998	356.5
474.36371	306.9
475.34973	254.4
476.41229	424.3
477.34045	418.0
478.44257	376.9
479.47131	273.1
480.46661	276.9
481.58282	355.3
482.53113	236.3
483.32196	368.1
484.39075	371.7
485.27618	656.6
486.33875	937.3
487.31561	1800.4
488.37775	582.3
489.38776	162.2
490.44604	573.8
491.48199	386.8
492.60339	136.4
493.28082	154.7
494.48505	214.6
495.39044	307.4
496.11908	223.2
497.38696	231.2
498.41339	222.8
499.44916	429.3
500.41144	362.5
501.47052	368.7
502.40479	392.4
503.37543	138.9
504.47144	248.7
505.56488	135.9
506.25409	157.1
507.18256	122.5
508.22467	530.1
509.38525	451.5
510.34448	343.5
511.37927	553.3
512.44452	613.9
513.31781	692.2
514.36444	354.9
515.50305	572.0
516.73999	266.6
517.83765	74.1
518.60095	179.8
519.43805	435.7
520.46411	389.5
521.27972	145.9
522.30933	369.8
523.35803	140.2
524.38702	609.5
525.2428	274.3
526.38617	695.7
527.34619	1176.8
528.34631	1217.9
529.43982	1869.1
530.3714	513.7
531.32239	535.9
532.49194	374.6
533.4704	130.9
534.96191	527.0
536.31317	994.5
537.32941	1499.9
538.35669	1442.6
539.32776	478.1
540.54938	931.0
541.49573	582.6
542.53351	958.6
543.42303	855.6
544.39471	915.4
545.46021	1173.1
546.34412	1077.9
547.15582	147.8
548.3949	150.0
549.4812	441.2
550.54633	799.2
551.46991	479.5
552.56696	391.4
553.42816	192.2
554.38739	8329.4
555.37115	13463.5
556.341	3882.0
557.37268	934.5
558.5376	682.6
559.50232	276.0
560.72839	528.8
561.72736	400.3
563.56885	5840.6
564.55432	4136.0
565.53442	373.3
566.3844	149.2
567.26453	79.9
568.11652	8.5
572.55701	67.8
573.51715	86.9
574.35931	27.5
575.92157	19.4
577.4892	7.7
579.39691	54.6
580.61133	23.5
581.44257	30.5
582.09814	26.9
583.00427	22.0
585.17554	127.4
586.16815	34.9
587.42389	71.7
588.47528	7.2
589.58728	138.5
590.4137	141.0
591.39886	94.3
592.29242	119.8
593.4458	28.3
594.39563	80.4
595.48456	125.4
596.32373	75.0
597.36108	23.7
598.03241	20.1
599.29858	39.6
600.50732	40.9
601.30298	62.4
602.42651	98.9
603.8175	84.3
604.43701	77.9
605.4848	90.8
606.40216	111.2
607.26801	50.2
608.34967	135.0
609.40857	167.9
610.46954	83.9
611.5451	36.6
613.27563	42.0
613.94934	8.5
615.47009	28.9
616.3111	31.1
617.26868	32.5
618.37616	34.9
619.3548	41.4
620.42883	53.5
621.43481	49.1
622.54132	81.1
623.42786	98.0
624.43768	176.4
625.44702	116.3
626.38605	67.5
627.39124	28.1
628.46393	14.4
629.77106	63.4
630.39703	61.6
631.53894	17.6
632.83661	23.2
633.43817	7.5
634.39996	36.2
635.33966	48.4
636.48517	18.3
637.63037	87.5
638.45978	23.9
639.37189	46.9
640.34857	46.2
641.41827	96.5
642.5498	63.0
643.62524	76.3
644.43939	75.3
645.42456	19.6
646.66754	11.2
647.49677	73.4
648.10889	3.0
649.48773	78.5
650.48511	89.2
651.34552	19.6
652.44928	98.0
653.31598	5.7
654.14355	63.1
655.62305	23.0
656.68597	8.5
657.46252	164.5
658.55493	69.8
659.64636	101.1
660.44647	827.0
661.37512	232.3
662.30994	55.3
663.54932	23.9
664.35938	16.3
665.38226	83.1
666.36664	75.7
667.32147	93.0
668.39081	76.1
669.26202	90.7
670.4043	75.9
671.46265	127.3
672.43762	35.4
673.54919	36.2
674.72308	41.9
675.45697	68.3
676.0672	36.5
676.84497	36.5
677.47498	23.5
678.5683	75.7
679.48096	31.7
680.54114	19.5
681.45557	41.2
682.48169	12.5
683.6825	111.0
684.42224	21.6
686.45526	20.5
687.24359	26.3
687.90509	20.7
688.85339	8.6
689.48401	8.0
691.04688	28.9
692.16486	43.3
693.31665	62.9
694.16437	13.9
695.19476	11.5
696.49139	2.6
698.10248	37.2
698.85675	16.9
699.60089	62.9
700.49969	10.6
701.30945	113.1
702.55664	61.2
703.45239	45.8
704.21008	37.8
705.40479	33.1
706.13245	52.7
707.55017	13.6
708.47687	128.7
709.46094	72.3
710.64447	92.0
711.58917	99.2
712.36859	70.2
713.56134	72.1
714.41602	9.1
715.72778	131.1
717.09882	171.2
718.37225	35.2
719.37897	36.1
720.409	91.6
721.55902	98.2
722.71826	23.2
723.58795	27.7
724.62799	43.1
725.72943	67.4
726.46692	69.4
727.5177	24.2
728.71649	119.6
729.78021	24.0
731.54578	53.8
732.63464	29.1
733.6134	12.4
734.59082	62.7
735.73956	30.6
736.55994	89.5
737.4361	110.6
738.43439	44.7
739.48328	57.6
740.44208	36.8
741.58563	30.7
742.56537	44.4
743.51489	31.8
744.48114	78.4
745.7204	31.6
746.40887	4.4
747.59406	28.0
748.68964	11.9
749.79663	122.1
750.46106	97.4
752.3446	8.8
753.30414	29.9
754.74451	25.9
755.76105	71.6
756.62628	44.3
757.64252	61.8
758.57629	154.8
759.4234	91.7
760.61914	36.6
761.39716	8.6
762.28784	3.0
763.49158	11.3
765.23816	55.4
766.66968	123.7
767.51031	17.3
768.52081	39.5
769.64514	62.6
770.84778	33.5
771.54907	49.4
772.61865	82.5
773.78918	114.9
774.60797	25.1
775.54932	210.1
776.59314	69.2
777.59015	40.7
778.52179	25.5
780.50836	33.9
781.47717	28.5
782.60529	27.0
783.53986	35.1
784.46997	37.2
785.37769	18.2
786.29962	80.9
786.94604	7.7
787.54675	48.6
788.59155	40.7
789.46497	40.2
790.46564	14.2
791.39447	12.3
792.7558	42.4
793.45679	12.4
794.8786	123.3
795.68994	19.6
796.68268	16.3
797.74103	12.5
798.78094	86.1
799.72766	48.1
800.54248	30.5
801.50446	34.7
802.16547	35.4
803.27423	35.1
804.26361	63.6
805.60156	140.5
806.5127	28.6
807.40942	7.2
808.67322	56.4
809.59753	32.9
810.57928	5.0
811.51978	28.6
812.64807	54.2
814.58496	19.6
815.35406	8.7
816.40277	61.7
817.78516	26.2
818.66199	24.7
819.40332	54.1
820.65259	36.7
822.33899	77.5
823.3454	16.5
824.40973	49.7
826.40985	63.0
827.75714	7.4
828.88318	3.1
829.50323	76.8
830.5199	21.6
831.55524	45.8
832.61884	17.5
833.62158	25.0
834.54987	17.3
835.53198	47.6
836.73157	5.5
837.56604	78.8
839.55334	40.3
840.62518	14.2
841.60529	21.2
842.61169	52.2
843.42981	27.4
845.55298	36.4
846.6413	178.2
847.53906	19.8
848.67334	17.7
849.44189	21.3
850.54797	37.0
851.52893	20.7
852.62616	29.6
853.43298	31.6
854.55505	8.0
855.37292	9.6
856.67041	11.1
857.4389	7.8
858.46539	21.4
859.31158	46.8
861.23535	21.6
862.64661	22.4
863.84265	9.1
864.66907	34.4
865.60339	27.2
866.4917	30.1
867.41577	13.2
868.60913	21.7
869.47876	50.9
870.42096	5.9
871.61639	22.7
872.47229	22.8
873.58679	42.6
874.38525	22.3
875.4613	32.6
876.57245	6.8
877.78558	25.2
878.57117	23.0
879.86505	46.4
880.47302	23.0
881.61646	14.4
882.5896	40.7
883.59796	19.4
884.59314	38.6
885.60199	15.5
886.61316	23.5
887.43884	57.8
888.56427	6.0
889.69415	7.6
890.32782	9.2
892.38635	10.9
894.08575	21.2
894.73389	6.1
895.47272	19.1
896.6167	107.9
897.39197	9.3
898.7594	49.9
899.55292	36.7
900.66864	61.5
901.5379	68.9
902.62878	39.1
903.59991	42.7
904.68481	17.7
905.56348	23.4
906.50323	16.1
908.48724	26.3
912.5733	42.3
913.3576	31.7
914.20081	3.8
914.81061	10.0
915.49023	15.5
916.67041	55.9
917.61456	190.8
918.87769	48.4
921.46722	38.7
922.4939	41.7
923.51556	88.3
924.60443	93.2
925.61066	109.4
926.42883	66.7
927.46149	20.9
928.63721	26.6
929.49426	19.3
930.4353	8.6
931.38086	5.2
932.66351	54.5
933.46265	16.3
934.57556	21.4
935.68085	66.4
936.41156	6.3
939.58673	22.4
940.49963	56.2
941.43201	218.0
942.59619	165.3
943.42621	76.1
944.60474	12.4
945.54791	18.2
947.43872	4.4
952.08618	31.5
952.92407	13.9
953.72266	28.5
954.94159	72.2
955.55518	18.1
957.68774	15.7
958.64221	10.4
959.75598	34.1
960.79266	33.7
961.89734	26.6
962.54651	18.8
963.54114	12.5
965.65662	41.8
968.60382	23.7
970.22772	11.2
971.77557	46.4
972.63354	73.1
973.46674	87.1
974.65857	90.1
975.64032	11.9
976.65771	9.9
977.79187	34.4
978.62427	15.7
979.56152	49.1
980.56268	48.4
981.5506	15.9
982.67053	27.8
983.56067	8.9
984.65405	46.8
985.49823	50.5
986.59534	35.2
987.72528	99.1
988.62463	235.4
989.55957	203.3
990.77112	162.1
991.70184	138.6
992.60889	351.7
993.59186	65.7
994.89514	13.6
997.45874	37.5
998.60358	103.6
999.58661	25.4
1000.58099	61.0
1001.66724	24.5
1002.63751	17.9
1003.46954	3.0
1004.63629	7.1
1006.64423	13.8
1015.00964	17.2
1015.65948	47.4
1016.5954	57.9
1017.60498	115.5
1018.61969	7.6
1019.64349	4.4
1024.53235	5.6
1025.70667	26.2
1027.4762	2.9
1030.62598	4.7
1031.59009	30.2
1033.53223	9.8
1036.23291	7.6
1041.17285	10.7
1041.79211	14.2
1042.66687	47.5
1043.69507	36.0
1044.68201	32.4
1045.67651	7.7
1046.70178	7.8
1047.44556	22.2
1055.72083	22.1
1056.46497	3.0
1058.5708	20.1
1059.62561	20.5
1060.75305	4.2
1074.77405	4.2
1086.46899	7.1
1087.98584	31.2
1089.28918	7.6
1104.80774	3.0
1107.7865	4.3
1142.55103	8.5
1146.62158	20.8
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009J7B
PEPMASS=572.305481
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 136.995) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009J7B
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009J7B
SCANS=3634
ADDUCT=[M+H]+
EXACTMASS=571.298180957031
FORMULA=N/A
SPLASH=splash10-0ik9-0001292100-15934f480f6f78f5c703
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
162.10114	13.1
165.02924	8.1
169.16745	42.5
173.03862	10.0
175.2106	82.0
176.96498	3.1
180.14325	6.5
180.93106	14.1
185.28729	12.6
187.13541	44.9
190.16548	12.8
191.12865	6.5
192.18329	18.6
193.71957	3.1
197.03477	4.3
199.21306	12.8
201.28186	29.9
202.23155	13.2
204.03732	30.2
205.33308	32.8
206.69125	10.3
210.09106	10.5
213.23941	4.3
214.22653	7.7
217.24084	4.4
223.02116	3.2
224.1508	3.3
225.12849	17.6
226.25844	13.9
227.183	7.8
228.27554	8.9
229.26941	32.6
230.06982	38.6
231.18251	36.9
232.29617	4.3
233.22668	9.6
234.10104	14.8
235.15883	25.1
239.23541	5.7
241.17618	23.3
242.17651	11.4
243.43059	4.4
244.20206	10.0
245.33066	9.8
246.27751	56.8
247.20053	6.3
248.11615	6.8
249.19931	173.0
250.44131	42.1
251.34061	3.8
252.09468	4.3
253.17801	12.0
255.31879	7.0
256.0647	7.0
257.17902	3.2
258.14828	20.2
259.23691	13.9
260.31772	8.8
261.29285	34.7
262.16949	5.9
262.9639	30.9
266.11777	20.6
267.1297	12.5
270.0481	5.2
272.16205	51.0
273.07733	26.8
274.21411	10.9
275.16971	8.7
276.27295	29.3
277.44183	19.0
278.17697	19.2
278.94882	5.0
280.96112	39.2
282.18793	16.6
283.25848	6.7
284.06168	16.6
285.18048	32.8
286.40247	25.0
287.07224	9.5
288.29761	2.8
289.43469	3.0
290.22803	21.1
291.19714	7.5
292.15045	22.6
293.26035	7.0
294.22418	25.2
295.26257	3.1
296.29196	30.3
297.20557	38.2
298.20871	2.3
299.30457	6.5
301.46112	5.7
302.5025	23.9
303.27179	19.1
304.84979	8.1
306.31396	2.4
307.21539	12.6
308.22668	25.8
309.15204	10.5
310.23929	35.8
311.17297	42.6
312.25525	13.7
313.1629	20.7
315.06531	38.4
316.21204	14.8
317.14282	15.6
318.28754	15.2
319.24957	29.2
321.07214	15.9
324.12366	15.3
325.53925	17.4
326.23755	48.0
327.51733	29.0
328.29047	5.4
329.28729	70.0
330.15448	30.4
331.31	21.2
332.22009	14.4
332.96289	21.7
334.25452	7.6
335.26868	17.4
336.30936	18.5
337.23199	33.0
338.06549	5.1
339.72272	14.2
341.08691	20.2
343.38727	24.5
344.63666	40.4
345.31656	77.4
346.26053	15.3
347.29669	127.4
348.3996	41.3
349.32474	42.4
350.35022	249.7
351.31879	167.1
352.39233	8.3
353.26758	18.3
354.21747	2.2
355.37189	23.7
356.25061	5.4
358.24817	89.5
359.33722	40.3
360.43164	41.4
361.36993	272.6
362.40137	20.5
363.3905	41.9
364.58038	11.4
365.87772	40.6
367.27499	68.8
368.16232	9.5
369.39087	17.7
370.39142	17.7
371.54666	18.6
373.28357	25.5
375.34906	57.0
376.28229	6.2
377.20422	45.8
378.3916	21.8
379.25476	9.2
380.65247	9.0
381.32385	17.0
382.55011	29.4
383.19937	23.5
384.22232	7.9
385.03439	6.6
386.19772	11.2
388.34274	3.9
389.50964	19.2
390.2869	11.9
391.35526	16.6
392.0809	11.9
393.30481	39.8
394.35281	23.1
395.5054	27.6
397.1958	44.1
398.47357	54.8
399.42834	51.1
400.20502	14.7
400.9639	80.6
402.11707	50.6
403.24097	56.7
404.25183	23.1
405.33313	4.7
406.27539	29.3
407.78613	6.4
408.82513	22.4
409.73566	30.0
411.38623	67.7
412.38318	26.9
413.46832	42.4
414.28387	27.5
415.53961	40.6
416.96497	73.8
418.17999	11.4
419.35876	72.7
420.46844	53.4
421.35651	13.0
422.46027	14.8
423.32971	10.8
424.30829	27.3
425.43121	139.7
426.12347	13.3
427.25818	37.3
428.41644	30.3
429.2594	39.7
430.44299	32.6
431.2663	80.6
433.21368	8.0
434.21765	35.3
435.13733	44.5
436.11047	25.8
437.20703	31.6
438.08099	49.8
439.23981	24.6
439.8891	27.0
440.49908	42.1
441.28302	54.0
442.23633	78.8
443.36115	118.1
444.37555	77.4
445.49835	110.5
446.27557	32.1
447.63953	35.4
448.40039	55.4
449.38367	24.9
450.45813	63.8
451.61768	88.8
452.42169	16.0
453.77606	45.7
455.23529	250.4
456.35693	111.2
457.5036	80.4
458.29517	30.1
459.52264	84.3
460.45471	121.2
461.43591	71.5
462.65814	76.4
463.42523	124.7
464.4306	77.0
465.26123	64.3
466.31067	72.8
467.36157	19.2
468.28113	35.0
469.31183	39.9
470.19855	15.1
471.30664	73.5
472.26105	123.0
473.25885	99.1
474.39868	75.1
475.55676	85.4
476.32349	77.8
477.42224	65.6
478.24841	21.1
479.26306	22.9
480.32135	68.0
482.06067	124.1
483.06512	106.8
484.21533	37.2
485.37677	46.8
486.6189	62.2
487.54291	136.6
488.70087	118.1
489.54034	110.0
490.7196	90.1
491.69824	75.9
492.52911	62.2
493.46136	8.6
494.41364	68.5
495.40326	18.0
496.20117	26.9
497.86938	46.6
498.58752	43.6
499.49933	50.8
501.04523	276.0
502.21405	133.0
503.72748	136.4
504.8761	55.0
506.26166	78.5
507.68646	156.8
508.65771	93.3
509.58746	91.2
510.47693	181.3
511.62897	90.0
512.53528	144.2
513.4162	130.9
514.5285	61.5
515.35754	162.8
516.31555	60.5
517.19312	66.4
518.75165	79.8
519.39197	340.1
520.22852	40.8
521.29376	85.1
522.28015	112.0
522.94849	85.0
523.58917	85.5
524.52399	112.0
525.54999	232.4
526.59314	429.9
527.49304	222.6
528.41553	181.2
529.4635	176.4
530.56726	98.2
531.6806	111.6
532.49408	131.8
533.59949	136.3
534.57324	48.3
535.63153	230.2
536.38947	213.7
537.3476	279.6
538.34344	59.7
539.23291	23.7
540.21466	207.1
541.15417	240.2
542.04895	150.4
543.32208	197.4
544.35461	226.0
545.22198	76.5
546.66321	122.7
548.14374	161.2
549.51971	243.8
550.63879	297.8
551.64618	154.9
552.43658	114.6
553.63489	1170.2
554.61499	1395.2
555.59845	810.5
556.45355	126.7
557.32697	211.4
558.59863	431.2
559.76898	202.6
560.60913	525.9
561.58887	367.7
562.60626	1301.7
563.44733	981.4
564.40271	398.6
565.1377	111.8
565.99414	79.1
568.15222	14.3
571.65497	48.8
572.84436	27.2
574.07806	11.5
575.28265	12.8
577.5119	10.3
578.45264	8.1
579.44843	20.7
581.43231	41.6
582.46594	11.7
583.51642	118.0
584.42456	15.0
586.61554	104.4
587.34735	67.9
588.74084	51.3
589.72888	138.9
590.59534	49.6
591.50397	60.3
592.60101	83.5
593.42834	15.4
594.12396	73.0
595.7832	25.1
597.50116	5.8
598.85468	17.8
599.54645	52.3
600.42706	18.6
601.6236	15.2
602.59851	99.9
603.45312	113.8
605.5976	129.6
606.41888	90.1
607.89362	129.9
609.53748	29.7
611.44879	5.8
612.54852	2.6
614.08038	124.4
615.4444	108.6
617.11688	34.3
619.02258	40.9
620.1084	12.6
622.72565	53.6
623.91852	64.0
625.52319	56.1
626.65222	157.9
627.7063	92.8
629.26495	6.0
630.09521	51.7
631.47406	22.1
632.80139	33.1
633.62866	62.3
634.32971	7.1
635.89459	10.1
638.5119	16.5
639.74927	49.1
640.55225	10.2
641.76862	208.3
642.5448	29.8
644.61127	6.9
645.46875	12.0
646.57428	26.9
647.60785	59.1
648.30316	95.8
650.12408	83.0
651.21411	57.1
652.44348	23.4
653.46198	7.0
654.34497	15.2
657.70929	42.3
658.62354	16.9
661.53448	28.3
662.38403	20.1
663.80579	76.8
664.51727	18.8
665.72607	113.0
666.55176	88.4
667.56042	12.2
668.74451	134.8
669.42841	55.8
670.6499	215.4
671.41718	7.2
672.39124	4.0
673.72949	20.7
674.56091	184.6
675.45367	67.1
676.38507	58.8
677.49023	28.8
678.25629	57.8
680.93689	56.2
682.22052	69.9
683.26855	163.6
684.42114	157.8
685.06165	53.3
686.61823	74.6
687.51379	46.5
688.51776	30.2
689.70813	16.1
690.41028	7.7
691.36182	6.1
692.27966	8.0
693.47833	16.7
694.19714	30.0
697.04431	34.4
697.68109	8.5
699.69446	2.9
700.59406	43.0
701.35541	3.7
702.88	6.8
703.65204	33.0
704.67926	18.1
706.64771	17.4
708.03326	64.2
709.53284	8.9
711.41229	46.3
712.66052	33.9
713.48114	9.5
714.23291	9.2
716.53375	34.4
717.4082	4.1
718.36737	98.8
719.85046	67.4
720.60938	14.9
721.51672	23.3
724.31152	16.2
725.31763	117.8
726.11243	23.4
727.04706	18.6
728.04504	23.8
729.43073	29.9
730.54572	52.1
732.81317	174.5
734.0658	287.5
735.26361	87.6
736.34869	37.2
739.63416	28.1
740.46277	57.3
741.6145	29.3
742.95013	54.6
743.70374	7.1
745.61456	58.9
746.39697	73.1
747.83698	32.3
749.61127	24.8
753.62286	36.5
755.98206	58.5
756.96112	19.6
759.62415	7.5
760.80695	59.2
761.65002	17.4
763.28406	18.7
763.95154	11.2
765.1037	153.4
766.36859	57.3
767.32269	5.0
768.21045	25.2
769.30347	27.1
769.97632	10.3
770.95374	21.1
772.91797	4.1
774.63208	9.9
777.45703	11.1
778.82135	17.6
779.93268	55.8
782.9707	36.1
783.71063	22.4
784.58057	17.0
786.62921	16.3
787.49963	75.3
788.65613	21.4
789.64075	47.5
790.68469	38.5
791.49127	45.1
792.60059	8.2
793.64935	27.2
794.59399	17.3
795.60034	26.0
796.55267	14.9
798.71008	9.6
799.52368	15.0
800.59595	30.0
802.51532	91.4
803.7193	8.6
806.54907	11.5
807.53021	7.3
808.24768	17.1
809.45227	6.7
810.88348	8.3
812.08405	4.2
814.16809	30.7
817.70978	16.7
820.64703	54.7
821.78156	16.6
827.45819	7.6
830.99731	6.5
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996.7915	6.3
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998.51764	45.1
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1038.39148	2.6
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1253.86694	28.8
1254.71069	57.7
1257.46118	8.1
1353.8916	40.6
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009J7C
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MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=37.0
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FILENAME=C26_library_final.mzXML
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IONMODE=Positive
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
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USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009J7C
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691.28113	31.0
773.48914	12.0
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882.00598	12.0
882.48462	24.0
969.60687	14.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009J7D
PEPMASS=572.393794
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=37.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 137.0833; buddy atomic difference: 8C, 11H, 1N, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009J7D
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009J7D
SCANS=3636
ADDUCT=[M+H]+
EXACTMASS=571.38649415
FORMULA=N/A
SPLASH=splash10-004i-0321090000-d68ec4c247f540f78036
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
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CHROMATOGRAPHY=LC
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585.22339	20.0
603.54419	19.0
854.55219	18.0
893.43579	27.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009J7E
PEPMASS=574.09697
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=37.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 138.7865) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009J7E
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009J7E
SCANS=3637
ADDUCT=[M+H]+
EXACTMASS=573.08966984
FORMULA=N/A
SPLASH=splash10-00p0-1942250000-6858d640b83b14aeb2a4
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
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909.62073	22.0
911.62683	23.0
912.6355	26.0
968.63739	17.0
968.71283	20.0
969.70551	21.0
1026.70459	16.0
1027.71448	17.0
1028.75281	24.0
1067.72791	20.0
1085.77466	33.0
1125.79944	31.0
1126.8335	18.0
1127.39478	19.0
1143.76538	29.0
1144.77161	25.0
1199.80078	19.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009J7F
PEPMASS=574.329895
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 139.0194) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009J7F
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009J7F
SCANS=3638
ADDUCT=[M+H]+
EXACTMASS=573.322595019531
FORMULA=N/A
SPLASH=splash10-0a4i-0001391100-0ecf04697866a9ec0c1b
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
165.1978	9.0
166.98746	17.8
171.0452	10.8
173.23331	10.9
175.17497	3.9
176.12065	25.1
182.15013	3.9
183.19791	7.0
184.0696	6.0
185.1203	6.1
185.99454	24.8
187.09328	5.3
193.09946	4.2
196.15405	3.5
197.13013	9.3
199.22916	8.0
200.07977	12.0
201.05049	7.7
203.20312	13.2
204.08385	4.5
205.24008	8.8
209.1067	5.7
210.2265	4.5
211.162	9.3
212.24594	22.6
213.1795	24.3
214.08286	13.5
216.14818	3.3
217.12189	3.6
218.16876	12.2
219.07187	5.7
221.10667	11.1
222.14963	3.2
223.10626	11.9
224.08263	11.8
226.0788	2.5
227.03799	48.9
228.16422	20.6
230.18146	26.2
231.15198	9.1
234.12143	11.7
235.15363	5.9
236.0351	6.5
236.99182	17.1
239.08618	19.3
243.08582	12.0
245.14456	4.6
247.15952	21.5
249.14206	41.0
250.14525	10.9
251.19006	7.0
253.8541	15.9
255.08455	9.1
258.16312	11.0
260.22601	17.0
261.20001	31.3
263.26364	12.8
264.06812	5.5
265.18033	2.9
266.63098	20.4
269.0499	24.3
270.06235	6.4
271.22897	7.7
272.15402	38.9
273.26038	14.2
275.14157	7.7
277.16278	9.1
278.28854	3.6
279.1582	13.5
281.16412	19.5
282.08386	21.8
283.27142	20.0
284.32434	11.7
286.20416	21.8
287.08197	14.0
288.18927	29.9
288.98752	14.3
290.24615	5.1
291.16605	15.6
292.26669	18.6
293.05145	3.8
294.00592	18.0
296.42767	12.1
297.22052	30.9
299.34442	18.1
301.23352	8.4
301.83636	6.1
303.21631	28.6
305.242	8.5
307.14047	45.2
308.20795	18.7
309.28955	5.2
310.16733	13.1
311.06381	10.8
312.38013	26.0
313.18451	18.0
314.26318	63.9
315.18045	4.8
316.1824	11.1
318.49649	47.6
319.1897	47.1
321.76459	44.4
322.98679	12.9
324.22925	14.1
325.1098	11.2
326.20227	22.3
327.30927	30.1
328.35281	16.4
329.28491	43.1
330.13931	15.7
331.27902	33.2
332.26831	26.8
333.22525	9.5
333.94458	20.1
334.94647	4.1
336.16861	12.6
337.21649	25.2
338.29382	15.9
339.16211	6.7
340.47748	44.0
341.17078	26.4
342.30692	7.1
343.30267	73.3
344.21213	5.9
345.24985	109.3
346.12946	4.2
347.29095	50.5
348.24689	47.5
349.3139	13.7
351.10455	13.7
353.06094	10.9
354.2085	11.4
355.34674	41.8
356.24203	22.3
357.26825	38.7
358.06039	20.9
359.0954	42.3
360.25647	21.6
361.38022	46.0
362.15277	46.0
363.18176	2.4
364.0148	10.3
365.22183	18.7
366.19379	8.9
367.2702	22.1
368.21622	14.6
369.31494	54.5
370.33575	12.7
371.1264	7.5
372.31024	13.9
373.16357	11.3
374.13101	30.6
375.49615	22.1
376.25623	23.4
377.12543	41.9
378.07333	8.4
379.18683	11.2
381.06549	37.2
382.21552	43.5
383.19757	44.5
384.28101	4.4
384.90527	19.7
385.71844	10.6
386.33817	16.1
387.32526	39.5
388.31122	25.8
389.31561	23.2
390.24832	51.1
391.27377	29.2
393.60114	27.2
394.31775	6.5
395.31662	8.1
396.38336	11.8
397.31323	12.4
398.19571	15.7
399.1828	5.3
400.3988	38.0
401.25739	13.5
402.25311	52.7
403.53711	31.6
405.60083	109.9
406.23572	34.7
407.3064	10.0
408.12708	23.4
409.47333	5.3
410.37006	43.2
411.28381	12.1
412.08832	26.2
414.16443	6.0
415.40002	13.6
416.02313	19.2
417.52728	45.9
418.17596	21.9
419.99365	12.7
421.79169	48.3
423.1731	13.3
424.0946	40.4
425.63763	15.3
426.5329	38.5
427.37292	62.0
428.2699	36.6
429.19391	35.1
430.16125	55.5
431.11304	40.5
432.40381	31.6
433.10468	13.3
434.00433	30.5
435.79169	16.2
437.87415	16.0
439.03595	8.7
440.29321	26.5
441.54724	5.1
442.29755	3.7
443.01355	30.1
444.14441	55.1
445.27643	54.8
446.18768	16.1
447.22919	40.7
448.30945	22.8
451.31464	49.4
452.48993	45.9
453.36804	62.0
454.24823	28.0
455.263	14.7
456.27106	20.7
457.14972	50.9
458.2489	48.7
459.54254	37.9
460.31165	44.7
461.33197	37.1
462.31097	32.0
463.3186	5.8
464.54523	22.6
465.32251	22.5
465.95435	7.8
467.07703	42.6
467.89581	37.1
468.78351	6.7
469.43347	4.6
470.28729	49.5
471.38623	43.4
472.34717	25.7
473.36108	81.7
474.24207	84.9
475.29999	23.7
476.94971	46.7
478.18628	17.4
479.12231	21.7
479.90088	30.9
481.0271	178.5
481.71014	5.6
482.99084	34.4
483.83795	138.8
485.48218	219.4
486.31488	98.8
487.26593	55.8
488.36603	56.0
489.34296	40.1
490.29712	92.5
491.77484	808.6
492.82239	161.8
493.88477	18.4
494.58801	15.9
495.36212	36.8
496.38037	107.7
497.36414	67.0
498.13855	115.2
499.02167	116.7
500.06177	56.0
501.1485	69.2
502.30481	63.6
503.31531	115.2
503.98932	84.7
505.42316	78.0
506.0824	41.1
507.21204	85.3
508.09894	39.3
509.2395	74.1
510.55914	82.0
511.25452	69.5
512.16675	44.6
512.98334	81.1
514.21039	129.2
515.18115	127.7
516.16736	49.3
517.05127	71.2
518.12842	107.2
519.1676	41.3
520.0741	78.2
521.15417	168.5
522.0376	76.5
523.50812	53.1
524.85822	215.0
525.81293	102.8
526.84174	92.6
527.96936	214.5
529.11816	309.2
530.25098	278.4
531.37012	193.2
532.54895	93.0
533.96716	72.2
534.57715	57.9
535.26147	20.4
536.12598	12.3
537.50507	160.6
538.2359	77.3
539.1806	346.3
540.31714	115.9
541.422	76.1
542.51166	70.5
543.48334	76.1
544.2688	71.3
545.29926	165.7
546.35077	118.8
547.53271	169.4
548.65735	71.6
549.79095	57.8
550.74731	110.1
551.70117	408.2
553.08887	55.8
553.80865	111.9
555.38947	598.8
556.21509	1090.6
557.10126	1133.6
558.08899	138.9
558.82184	156.7
559.69641	120.8
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562.13312	175.4
563.17596	188.8
564.22015	283.3
565.03925	538.5
566.00903	317.6
566.90057	99.9
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571.93103	17.0
573.53284	150.6
574.55743	171.3
575.71796	16.8
576.57104	5.9
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586.39655	3.9
587.37726	16.1
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590.23401	31.8
591.22321	59.3
592.14825	25.8
593.30981	32.0
596.34302	11.4
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599.41193	17.6
601.41125	5.6
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604.46539	56.5
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611.10107	80.5
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618.492	58.3
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620.44171	24.0
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628.46014	45.4
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630.69794	30.0
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632.42798	7.3
633.65118	5.4
634.2829	60.2
635.58447	17.5
636.85724	32.4
637.53491	4.2
643.67798	7.2
644.87	4.8
646.46631	42.7
648.50049	6.5
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651.0835	101.8
652.31665	11.0
658.02716	52.3
659.54584	15.0
660.8877	10.1
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662.36481	4.8
663.3576	9.3
665.08496	12.1
666.5127	6.9
667.63275	27.6
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670.48853	19.4
671.32141	9.5
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674.49445	34.1
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676.50781	7.3
677.61053	53.4
680.21429	72.3
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682.44983	40.2
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686.52191	18.2
687.61237	8.1
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690.49634	10.9
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705.75775	26.7
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707.59448	14.7
708.4259	17.8
713.58948	18.6
716.23853	4.0
717.3808	37.2
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722.36377	5.8
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725.34937	6.3
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727.37683	17.7
728.07782	5.0
728.92706	9.3
730.45929	4.9
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735.57788	33.7
737.1759	414.9
738.18292	123.5
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744.28699	19.7
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750.72675	20.0
751.5672	27.2
752.85809	40.8
754.60852	30.1
757.44739	74.8
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760.89728	49.4
761.5058	39.3
763.07623	9.1
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772.62994	5.1
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776.34448	13.3
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797.0733	3.9
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801.00269	5.7
801.67102	3.6
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804.39813	4.4
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809.27277	6.7
810.66339	31.2
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841.66321	6.0
846.41937	14.2
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852.63019	36.4
854.74268	10.1
857.53735	7.8
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862.06433	6.7
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950.53693	8.9
951.69501	11.2
952.49207	17.1
953.58423	7.7
956.05957	9.3
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992.01367	13.2
997.77728	9.5
1000.53821	17.2
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1021.67041	3.2
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1106.57593	6.3
1108.61121	11.1
1123.91418	4.6
1124.9679	15.4
1125.63367	24.9
1127.099	3.3
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009J7G
PEPMASS=574.330139
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 139.0196) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009J7G
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009J7G
SCANS=3639
ADDUCT=[M+H]+
EXACTMASS=573.322839160156
FORMULA=N/A
SPLASH=splash10-0aor-0011390100-12d7f29fcc3f8dab964e
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
166.89774	11.8
168.25809	15.1
169.19742	31.0
170.11905	5.1
171.12712	25.7
172.19252	32.9
173.13889	30.3
174.17438	17.7
175.14954	151.5
176.16489	35.6
177.09915	22.8
180.98495	22.7
182.18401	6.3
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184.07097	27.5
185.26202	15.5
186.22289	125.4
187.26263	61.6
188.13571	40.3
189.11783	17.2
191.06975	13.4
194.77605	25.6
198.10452	52.6
199.12881	124.4
200.14436	34.2
201.1597	102.9
202.17392	54.7
202.99341	15.0
204.12984	18.3
206.05789	35.3
208.41968	11.6
209.16632	19.2
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212.14529	28.6
213.23535	71.2
214.17854	76.1
215.19388	68.4
216.20392	201.1
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218.17017	153.8
219.12836	114.9
220.35158	10.5
221.1586	22.0
223.25671	24.6
224.27228	16.3
225.19363	45.0
226.28714	57.3
227.12044	78.9
228.18057	59.4
229.17563	72.0
230.11313	34.9
231.1102	11.2
232.12718	45.7
233.37889	61.7
234.11417	439.8
235.19235	139.2
236.2601	47.7
237.16479	99.5
238.1976	13.6
239.16571	24.6
240.30156	7.6
240.93213	14.3
242.47554	23.8
243.19843	60.4
244.22351	108.5
245.14093	36.6
246.21811	32.9
247.24591	28.4
248.12213	30.6
249.27921	10.1
251.12617	33.7
252.12604	20.6
253.08398	51.5
254.14861	36.4
255.1985	26.6
256.24786	24.0
257.17596	20.4
258.32251	32.6
259.21967	42.6
260.33551	20.3
261.25226	59.3
262.2894	82.5
263.18164	25.1
264.1983	17.8
265.17932	22.1
266.28702	16.5
267.17361	16.5
268.00955	19.1
269.22253	53.6
270.21423	48.0
271.21597	46.6
272.15829	54.2
273.28601	49.8
274.23065	26.8
275.10846	15.8
276.15771	28.8
277.32642	17.0
278.18677	5.0
279.57462	2.4
281.06885	18.5
282.19244	8.3
283.25366	21.2
284.23941	26.4
284.94617	40.0
285.54654	10.0
286.21387	13.6
287.17166	41.9
288.13574	193.9
289.19131	68.8
290.20612	21.2
291.14325	13.9
292.16516	27.1
294.23004	44.1
295.17908	47.9
296.23849	27.3
297.28625	18.0
298.12003	44.5
298.81653	29.5
299.47977	21.5
300.20407	26.3
301.44925	42.0
302.55753	52.9
303.20282	98.2
304.25964	44.5
305.45749	25.5
306.2818	28.6
307.21558	4.1
308.36517	35.0
309.28937	27.2
310.2077	73.8
311.29407	152.6
312.29437	42.2
313.23331	161.8
314.31378	69.2
315.27798	93.7
316.27945	48.3
317.29541	41.5
318.18863	45.8
319.25763	37.8
320.24176	74.7
321.33453	5.0
322.3349	47.3
323.19434	15.5
324.25113	23.0
325.14069	24.5
326.19702	85.2
327.27856	55.6
328.27631	32.2
329.28754	106.9
330.21222	52.9
331.28717	84.3
332.27258	65.7
333.23032	78.5
334.25284	116.4
335.37433	44.1
336.16852	4.8
337.20184	7.3
338.29846	136.0
339.35767	36.8
340.18427	78.8
341.21051	124.8
342.36035	76.1
343.24969	98.2
344.23718	19.3
345.27228	174.0
346.32312	97.2
347.29919	224.1
348.23407	199.2
349.29669	205.6
350.19373	117.9
351.23938	92.7
352.21246	12.3
353.19049	37.6
354.22638	53.0
355.2157	88.7
356.30716	74.8
357.10547	78.3
358.23239	162.6
359.37222	76.8
360.28833	48.3
361.27795	53.4
362.44165	35.8
363.2522	71.9
364.24802	5.0
365.20044	28.5
366.29602	17.0
367.20978	15.9
368.02737	7.0
369.34021	30.1
370.38956	27.4
371.26474	112.3
372.32446	61.6
373.30664	90.6
374.28235	130.8
375.36743	47.7
376.24084	64.3
377.30179	75.2
378.30725	41.9
379.24078	29.9
380.34308	12.5
381.27716	59.2
382.40778	110.9
383.32669	104.9
384.37238	92.1
385.36493	50.1
386.65952	77.6
387.72925	54.1
388.4234	12.1
389.37701	26.7
390.38452	21.0
391.311	14.5
392.15982	43.1
393.04181	12.5
394.33954	59.5
395.19342	17.8
396.31186	13.4
396.94086	7.0
398.34442	23.0
399.30014	92.3
400.33438	266.6
401.32202	128.3
402.37451	97.9
403.35211	19.0
404.19922	102.0
405.52271	36.3
406.38043	33.2
407.2832	56.4
408.3399	3.2
409.47668	67.6
410.36414	123.6
411.35614	132.2
412.29095	67.0
413.38354	108.7
414.32001	84.3
415.29694	60.6
416.35126	68.5
417.5011	43.4
418.29291	42.9
419.216	104.0
420.68243	75.3
421.72266	114.0
422.53589	25.0
423.41052	229.5
424.27655	85.6
425.00214	59.5
426.31384	44.8
427.32025	70.4
428.3866	421.6
429.28644	363.8
430.38794	177.8
431.51923	264.1
432.43732	102.2
433.90881	61.3
435.06775	56.9
436.83698	93.6
438.16113	66.8
439.42737	33.9
440.49738	112.6
441.64075	88.3
442.48834	61.8
443.54706	51.4
444.38538	126.5
445.40601	442.5
446.29443	201.6
447.383	141.2
448.30994	113.4
449.11273	10.2
450.3009	27.5
451.49829	68.6
452.62347	97.1
453.37506	2.9
454.28265	25.4
455.47986	61.8
456.30621	24.9
457.7312	145.6
459.01587	136.7
459.84766	100.8
460.57721	84.7
461.42712	173.8
462.59009	252.4
463.48969	95.3
464.49237	167.1
465.50769	85.7
466.84448	185.4
467.94897	996.4
469.01703	340.1
470.30554	133.8
471.37372	54.0
472.35144	19.0
473.41614	142.2
474.36841	190.1
475.50385	152.4
476.53406	174.1
478.01135	198.8
479.45593	179.0
480.63214	212.1
481.36505	274.3
482.30786	96.9
484.12201	151.5
485.38135	98.6
486.46692	175.5
487.42242	135.7
488.45789	493.7
489.46948	127.4
490.41467	79.5
491.24841	123.0
492.46228	123.1
493.53302	144.5
494.57385	172.0
495.43597	139.1
496.46216	150.8
497.38403	55.0
498.3324	173.8
499.29779	116.9
500.27374	39.4
501.17926	135.1
502.57922	147.5
503.47308	116.1
504.58899	109.0
505.47748	72.6
506.4845	66.8
507.70721	113.4
508.62079	46.2
509.62561	74.0
510.46912	173.4
511.44141	451.5
512.61115	234.5
513.6485	288.8
514.39014	150.1
515.55524	204.2
516.53003	248.7
517.73615	374.8
518.45416	134.8
519.59747	61.3
520.59918	175.0
521.76575	157.3
522.61572	245.9
523.48132	95.1
524.3067	84.8
525.50763	155.9
526.46869	234.0
527.22742	160.8
528.62848	320.0
529.50635	334.1
530.60089	236.5
531.39191	896.9
532.33905	332.9
533.43842	160.5
534.61023	170.8
535.40222	60.2
536.63495	104.0
537.58411	111.8
538.50018	232.8
539.47424	633.5
540.33191	351.0
541.48444	187.2
542.73297	431.0
543.81268	713.3
544.50909	389.6
545.47113	142.6
546.45093	378.4
547.39923	727.3
548.42035	377.3
549.41217	90.4
550.45636	79.3
551.62463	338.8
552.71448	522.0
553.96088	270.8
554.82147	168.2
555.74774	265.5
556.66071	2764.3
557.46124	3662.9
558.38751	2017.6
559.54144	309.6
560.40649	157.6
561.82831	374.7
562.80591	94.7
563.44348	98.8
564.37756	202.8
565.61328	2223.8
566.56683	1859.4
567.4552	422.7
568.47693	37.5
569.66852	20.0
573.33368	6.0
574.20862	20.1
574.83966	110.7
575.79657	116.6
576.86853	70.8
578.05853	4.9
580.31506	6.0
581.44128	5.1
583.08459	4.0
584.57196	103.4
586.42444	35.6
587.24023	18.8
589.54266	7.7
591.66772	23.2
592.703	20.8
593.49341	21.4
594.37012	13.1
595.54297	68.4
596.38458	30.5
597.85382	53.5
598.69	18.6
599.38135	19.8
600.37006	3.4
601.4303	43.2
603.50183	14.7
606.45026	11.1
607.34949	8.0
608.64832	9.5
610.3454	7.9
611.58838	23.1
612.39832	25.5
613.40796	14.8
614.34644	18.3
615.32861	52.4
616.32428	8.5
617.38525	54.7
618.77808	28.1
619.40881	20.8
620.51776	22.0
622.26111	51.8
624.24298	48.4
625.57336	3.1
627.52783	35.4
628.41364	51.8
629.58203	15.4
630.43719	32.7
633.10907	24.3
634.51471	55.1
635.43829	17.5
636.0473	57.3
638.50085	19.1
639.56012	16.6
640.27179	8.0
642.23907	73.5
643.3894	18.3
644.276	11.5
645.61798	10.3
646.83417	57.2
647.89777	42.2
648.54242	23.8
650.44202	9.2
651.32605	9.8
652.45654	14.9
653.50342	65.4
654.54272	36.4
655.35297	9.6
659.48022	24.6
660.4198	27.7
661.50726	70.7
662.70819	16.4
663.42761	8.7
664.29089	31.9
665.48499	25.7
666.57928	15.0
667.39606	15.1
668.9306	22.7
669.60223	39.1
670.40747	346.9
671.2074	36.0
672.46771	24.7
673.75171	34.6
674.4892	8.6
676.37659	59.0
677.45862	7.5
678.36157	11.1
679.55322	36.2
680.76215	37.2
681.50995	41.6
682.64734	77.0
683.54779	2.0
684.87256	27.3
685.48199	8.9
686.56818	20.0
687.50494	14.6
688.44855	22.4
689.32501	9.8
690.37537	4.3
691.50037	13.1
692.565	62.1
693.94745	37.6
694.66235	16.1
695.61438	17.3
696.49365	41.7
697.42078	21.4
698.21497	36.5
699.31647	64.7
701.2074	54.8
702.50677	53.3
703.45471	29.4
704.43732	35.0
705.53577	46.9
706.40582	5.6
707.43127	34.5
708.46521	4.6
710.44629	73.7
711.14594	24.4
712.42633	6.8
713.53479	6.1
714.62799	19.8
715.44916	37.6
716.80157	34.6
718.50354	88.5
719.59778	11.5
720.37836	13.8
721.65082	30.0
722.84418	50.6
723.57025	29.6
724.45221	6.8
725.5603	3.8
726.58044	20.0
727.67395	10.5
728.48865	33.1
729.43604	48.6
730.31238	16.0
731.55664	37.4
732.55896	142.8
734.57477	16.6
735.48895	11.3
737.7243	43.0
738.54395	15.4
740.05042	74.8
741.23541	66.0
742.5979	23.4
743.49146	9.8
746.53442	29.7
747.39734	37.0
748.50812	32.5
749.5799	13.2
750.3446	1.9
752.56433	12.5
754.41724	23.2
755.4256	14.9
756.16675	2.1
757.72485	77.4
758.81335	20.0
759.5578	32.1
760.36017	59.3
761.47223	29.5
763.51111	106.0
764.40094	8.0
768.65784	125.6
769.74078	90.9
770.53088	71.2
771.60553	122.9
772.61371	170.6
773.46649	33.5
774.43591	59.8
775.49738	63.5
776.70093	48.2
777.61487	72.2
778.71149	48.8
779.66852	34.0
780.62958	33.0
781.46606	14.6
782.55688	29.6
783.72345	5.5
784.53101	46.0
785.64886	4.1
786.48389	94.4
787.51709	87.2
788.54132	48.3
789.53693	160.9
790.547	44.2
791.53009	78.9
792.58887	53.6
793.48145	17.8
794.48181	22.0
795.66638	8.3
796.67047	4.4
798.67505	6.8
799.45959	38.6
804.54132	8.9
805.55475	62.8
806.49695	24.9
809.61005	39.2
810.62915	19.0
812.38391	11.8
814.65021	8.7
815.48395	25.1
816.53448	21.3
817.89941	52.1
818.69647	24.6
819.68201	90.0
820.81165	5.9
821.73688	31.6
825.41113	35.0
826.3504	47.2
827.75531	13.5
828.6579	7.3
829.35413	12.9
830.51831	25.8
831.9447	17.4
832.79535	29.9
833.47089	23.0
834.79962	8.4
835.90887	13.4
836.53638	10.9
837.63464	12.9
838.58551	18.1
839.67816	17.0
840.84802	9.6
841.89148	15.6
842.56525	16.3
843.62476	11.8
844.62646	32.7
845.59399	104.4
846.68823	8.8
847.54132	30.9
848.60193	38.5
849.66882	33.1
850.58557	9.0
851.65906	21.2
852.63861	4.9
855.75537	7.7
856.66443	48.3
859.68195	43.2
860.54071	75.7
861.53925	71.4
862.58777	62.0
863.60846	31.5
867.10089	16.8
871.55475	7.7
872.4364	8.7
873.54822	46.3
874.88495	54.3
875.849	28.0
877.81219	2.9
878.79089	37.9
880.17322	9.6
881.67188	6.3
882.53442	52.1
883.71558	73.4
884.5827	8.2
885.79211	60.6
886.64453	65.0
887.58405	56.1
888.47601	43.7
889.7196	46.6
890.5802	29.1
891.63318	21.1
892.76526	8.4
894.88702	5.1
896.50934	16.5
898.49194	33.4
899.69476	65.5
900.75336	59.6
901.5246	58.7
902.56677	62.0
903.55505	84.9
904.60974	77.1
905.74811	74.4
906.82843	41.9
907.53168	9.4
909.71729	27.3
912.52863	24.4
913.50031	16.0
914.8407	10.4
916.62799	84.3
918.91986	10.8
920.57819	4.3
921.63806	6.4
922.36255	26.7
924.5755	8.5
925.67175	14.1
927.62598	10.7
928.58551	6.0
930.28076	13.8
931.63983	3.9
932.68732	25.6
933.67847	22.1
934.63477	219.8
935.69543	188.3
936.5899	128.0
937.6618	48.7
938.66559	12.1
940.53113	6.8
942.53625	8.3
944.68573	24.7
946.60828	20.7
948.04517	7.4
949.09772	19.6
952.62927	267.2
953.38257	16.1
955.58643	24.6
956.72754	36.3
957.71826	21.8
958.58606	11.3
959.54907	10.2
960.56903	3.6
964.60608	20.7
967.37579	19.2
969.72046	31.8
971.46191	9.9
972.88196	40.7
973.58459	140.4
974.51996	143.1
975.60437	168.8
976.79181	48.1
977.64136	18.8
984.54602	19.2
985.75256	16.8
988.81323	12.4
989.8363	7.7
991.45856	15.3
992.71735	39.7
993.76422	38.0
994.72632	50.1
1001.63818	32.1
1004.76422	7.2
1005.59515	17.1
1011.76746	12.9
1020.77759	7.9
1022.57648	31.6
1023.94958	6.9
1038.56799	17.0
1045.69995	11.0
1047.8429	4.5
1048.7146	18.1
1049.75024	10.2
1050.66931	14.8
1051.62402	9.9
1055.07556	5.7
1064.4342	9.6
1084.09778	16.4
1108.74939	3.9
1109.76697	12.3
1110.86292	7.8
1125.96716	7.3
1126.83789	11.3
1127.95435	12.0
1129.02075	24.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009J7H
PEPMASS=574.333435
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 139.0229) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009J7H
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009J7H
SCANS=3640
ADDUCT=[M+H]+
EXACTMASS=573.326135058594
FORMULA=N/A
SPLASH=splash10-0aor-0012490100-bf81350f87dfaddec571
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
163.05855	9.0
167.1123	5.1
168.07124	3.9
169.12807	18.3
170.19429	11.4
171.12032	15.2
172.03369	10.3
173.12518	64.6
174.11974	26.0
175.04305	267.2
176.1264	47.8
177.15704	12.4
179.1337	8.7
180.15053	10.5
181.13957	4.5
182.04915	9.2
183.15683	73.4
184.11971	80.1
185.0921	22.6
186.10139	86.2
187.01181	31.9
188.09477	24.0
189.21399	53.5
191.0544	41.4
193.03879	2.6
194.20088	10.1
195.04634	24.3
196.19508	22.0
197.07761	40.3
198.10185	58.1
199.11513	58.2
200.12793	83.4
201.17647	118.2
202.09058	98.6
203.17232	33.1
204.29993	14.9
205.05908	10.9
207.1261	8.9
208.1496	34.1
209.01251	6.2
210.14297	34.3
211.26372	9.0
212.05783	51.0
213.19772	42.3
214.16183	173.7
215.19591	63.3
216.09225	359.0
217.16074	110.7
218.24089	103.9
219.18118	132.9
220.13516	42.6
221.15324	33.1
222.31003	12.8
223.09068	38.7
224.11935	62.3
224.998	27.8
226.20386	94.1
227.13058	117.0
228.14954	68.7
229.1514	32.0
230.17764	50.2
232.15891	39.6
233.34041	59.6
234.14001	475.5
235.16327	149.6
236.20578	53.9
237.16403	97.7
238.05881	12.2
240.20911	43.5
241.22604	25.5
242.18445	53.0
243.10181	70.9
244.2063	77.0
245.13383	119.6
246.32623	28.5
247.2222	21.4
248.22629	24.2
249.17424	11.7
250.5974	7.0
251.24266	17.6
252.38582	39.8
253.15225	46.0
255.14272	18.0
256.21243	23.7
257.16614	32.7
259.20831	18.8
260.23178	15.8
261.13843	116.9
262.31287	100.6
264.09625	12.6
265.07513	51.2
266.14911	51.3
267.08862	10.4
268.12552	56.2
269.11993	50.1
270.21124	15.5
271.215	55.8
272.40591	23.9
273.22858	60.2
274.21692	52.6
275.21875	29.7
276.21021	56.6
277.22418	14.5
278.12048	14.8
280.2287	15.7
281.18005	12.7
282.32611	14.8
283.27768	12.1
284.18631	7.9
285.23618	52.7
286.24097	109.4
287.28497	51.1
288.23584	149.1
289.24826	30.2
290.30219	24.6
291.34521	17.3
292.04211	3.5
293.91144	75.4
295.23981	43.3
296.15613	69.4
297.35266	96.1
298.13489	36.1
299.20593	105.5
300.15607	38.1
301.13025	36.2
302.27832	25.7
303.20389	77.2
304.23718	15.1
305.25732	30.4
306.19113	79.0
308.29987	47.3
309.21158	57.3
310.104	48.6
311.24219	131.4
312.24951	68.8
313.13297	240.2
314.07635	157.9
315.17169	166.1
316.25934	69.4
317.25311	15.1
318.19965	49.9
319.16504	37.1
320.15833	126.1
321.24551	24.2
322.26404	29.9
323.25592	8.6
324.22903	14.2
325.32858	45.5
326.27289	28.4
327.21948	35.1
328.24051	64.5
329.28278	117.5
330.10941	40.8
331.23837	208.3
332.24188	204.1
333.27383	30.4
334.41861	166.0
335.24823	32.4
336.28656	21.1
338.20465	88.7
339.18842	167.1
340.35904	121.6
341.26126	174.1
342.3053	99.7
343.35651	78.0
344.39502	75.0
345.31003	121.3
346.20911	69.8
347.28873	264.7
348.26086	239.0
349.23364	196.5
350.24963	122.0
351.3078	40.6
352.15707	41.7
353.20627	27.8
354.20068	19.3
355.42987	12.1
356.38873	178.6
357.30646	95.8
358.21432	188.0
359.17984	94.7
360.22009	56.0
361.17386	146.0
362.26276	57.7
363.15491	27.0
364.24997	71.6
365.27155	75.5
366.3385	86.7
367.25311	57.0
368.45496	43.5
369.31445	45.5
370.35974	43.9
371.32132	97.3
372.29279	30.1
373.20209	128.7
374.18622	142.4
375.15973	71.0
376.18652	104.6
377.23688	40.8
378.23999	79.8
379.21857	20.2
380.23505	43.8
381.36646	80.3
382.23907	106.1
383.33521	258.5
384.35303	37.3
385.29953	149.7
386.40817	22.0
387.38147	40.8
388.35681	51.6
389.20468	54.2
390.28699	42.4
391.23471	18.8
392.26224	37.1
393.37109	27.4
394.3576	103.4
395.46249	50.0
396.12933	23.0
397.06842	79.8
397.92947	19.4
399.18646	102.2
400.28345	213.5
401.35266	225.0
402.29291	105.6
403.45044	88.0
404.5022	115.1
405.36139	15.0
406.21753	16.4
407.29895	75.0
408.28986	39.5
409.3717	45.2
410.3277	149.8
411.35858	219.5
412.33136	141.1
413.2345	61.3
414.57544	222.4
415.31018	62.7
416.3606	71.1
417.25	80.3
418.20868	47.1
419.22241	57.2
420.28699	56.3
421.3819	59.4
422.44928	117.1
423.26636	158.8
423.87354	7.6
425.20264	20.6
426.15869	64.9
427.23541	158.6
428.2124	536.3
429.17767	303.4
430.41455	331.5
431.36383	110.7
432.58795	182.8
433.56122	56.4
434.34027	29.9
435.32336	53.6
436.15753	46.7
437.51178	91.0
438.45428	37.1
439.15033	52.3
440.66669	68.4
441.98468	82.9
442.93408	53.3
444.32861	334.8
445.30829	417.5
446.3205	439.6
447.27081	344.7
448.30096	128.5
449.67902	53.4
450.50342	26.6
451.63617	61.9
452.35486	101.2
453.16125	67.6
454.18866	73.0
455.37256	106.5
456.37451	50.6
457.67609	252.0
458.49139	205.6
459.55646	39.1
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461.45038	245.5
462.33209	145.5
463.33337	284.9
464.56415	143.2
465.8941	139.5
466.84735	358.3
467.9115	2902.9
468.92755	978.8
470.12048	156.4
471.10229	33.6
472.02539	51.2
473.15674	97.0
474.00586	202.4
475.21527	115.0
476.37732	73.9
477.29559	112.0
478.47986	91.0
479.35205	90.3
480.03949	8.1
481.39032	316.6
482.23065	28.5
483.38855	152.8
484.2948	42.6
485.28198	55.9
486.24561	112.4
487.29669	165.7
488.2688	283.4
489.25092	134.3
490.19122	19.0
491.28552	141.3
492.36249	54.5
493.61188	134.1
494.96613	160.3
496.08057	69.0
496.86487	6.5
498.1405	67.0
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500.05682	37.5
501.10944	84.6
502.09241	52.8
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504.59497	112.0
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506.2334	56.6
507.17279	14.4
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515.34406	171.2
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518.53107	304.0
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520.41901	131.0
521.52252	120.1
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524.37189	86.0
526.06299	183.8
527.23029	277.0
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529.34875	440.8
530.45526	426.5
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532.34308	430.0
533.50635	151.1
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535.94415	176.3
536.97723	95.5
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539.18561	419.0
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542.49609	490.2
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544.39343	413.5
545.40424	375.1
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547.40118	675.2
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550.70496	50.0
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553.47534	264.9
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558.328	2335.3
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564.20239	411.1
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567.4928	210.5
568.31226	49.5
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571.1756	21.6
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585.41174	18.3
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978.5509	17.4
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996.65985	29.0
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998.7309	5.9
1001.58069	58.5
1002.57654	29.3
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1004.61017	15.3
1005.53741	6.6
1007.8493	18.7
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1021.59607	30.2
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1024.86841	7.5
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1080.21899	9.0
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1111.12488	4.9
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009J7I
PEPMASS=574.431075
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=37.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 139.1206; sirius atomic difference: 1C, 13H, 7N, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009J7I
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009J7I
SCANS=3641
ADDUCT=[M+H]+
EXACTMASS=573.42377457
FORMULA=N/A
SPLASH=splash10-01b9-2766091000-37a5adbcf8bad556a883
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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573.36444	78.0
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576.3894	33.0
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661.45715	30.0
735.48474	25.0
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854.58435	26.0
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970.67371	20.0
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1055.70593	16.0
1085.77893	22.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009J7J
PEPMASS=574.438904
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 139.1284) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009J7J
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009J7J
SCANS=3642
ADDUCT=[M+H]+
EXACTMASS=573.431603808594
FORMULA=N/A
SPLASH=splash10-05fr-0012290000-c7ef1b3281085c7169aa
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap Velos
IONIZATION=ESI
CHROMATOGRAPHY=LC
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179.95522	8.6
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558.62659	27.0
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573.604	281.7
574.56085	144.2
575.70349	123.2
END IONS

BEGIN IONS
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PEPMASS=575.431066
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=37.0
SOURCE_INSTRUMENT=LC-ESI-qTof
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SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009J7K
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009J7K
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ADDUCT=[M+H]+
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009J7L
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=37.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 140.1419; sirius atomic difference: 6C, 20H, 3O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
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LIBRARYQUALITY=4
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USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009J7L
SCANS=3644
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INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009J7M
PEPMASS=575.464102
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=37.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
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ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 140.1536; sirius atomic difference: 8C, 22H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
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SPECTRUMID=GNPS2LIB00000009J7M
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009J7M
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MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_MODEL=maXis impact
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009J7N
PEPMASS=575.464965
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=37.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 140.1545; sirius atomic difference: 8C, 22H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009J7N
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009J7N
SCANS=3646
ADDUCT=[M+H]+
EXACTMASS=574.45766515
FORMULA=N/A
SPLASH=splash10-056r-0322290000-97dbb1117c17a29fd2d4
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009J7O
PEPMASS=575.465128
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=37.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 140.1546; sirius atomic difference: 8C, 22H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009J7O
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009J7O
SCANS=3647
ADDUCT=[M+H]+
EXACTMASS=574.45782779
FORMULA=N/A
SPLASH=splash10-076r-0333390000-f5628f2bdf82634457aa
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009J7P
PEPMASS=575.465648
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=37.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 140.1551; sirius atomic difference: 5C, 16H, 1B, 5N, -1O; buddy atomic difference: 10C, 20H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009J7P
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009J7P
SCANS=3648
ADDUCT=[M+H]+
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INSTRUMENT_MODEL=maXis impact
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1900.12732	26.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009J7Q
PEPMASS=575.465684
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=37.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 140.1552; sirius atomic difference: 10C, 20H; buddy atomic difference: 10C, 20H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009J7Q
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009J7Q
SCANS=3649
ADDUCT=[M+H]+
EXACTMASS=574.4583844800001
FORMULA=N/A
SPLASH=splash10-056r-0333490000-b34d663261db16501c8b
MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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783.50189	21.0
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1872.00391	11.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009J7R
PEPMASS=575.465856
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=37.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 140.1554; sirius atomic difference: 10C, 20H; buddy atomic difference: 10C, 20H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009J7R
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009J7R
SCANS=3650
ADDUCT=[M+H]+
EXACTMASS=574.45855579
FORMULA=N/A
SPLASH=splash10-00fr-0332290000-1b8864199f5d37a07534
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009J7S
PEPMASS=575.466546
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=37.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 140.156; sirius atomic difference: 10C, 20H; buddy atomic difference: 10C, 20H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009J7S
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009J7S
SCANS=3651
ADDUCT=[M+H]+
EXACTMASS=574.45924604
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MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009J7T
PEPMASS=575.466863
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=53.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 140.1564; sirius atomic difference: 10C, 20H; buddy atomic difference: 10C, 20H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009J7T
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009J7T
SCANS=3652
ADDUCT=[M+H]+
EXACTMASS=574.45956344
FORMULA=N/A
SPLASH=splash10-0a4i-3976670000-e09fa57be2025e5a1b01
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009J7U
PEPMASS=575.466841
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=37.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 140.1563; sirius atomic difference: 8C, 22H; buddy atomic difference: 10C, 20H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009J7U
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009J7U
SCANS=3653
ADDUCT=[M+H]+
EXACTMASS=574.45954124
FORMULA=N/A
SPLASH=splash10-05di-0344390000-e57098ee0704d0201f0d
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
77.03385	35.0
81.0663	58.0
83.08201	24.0
86.06476	24.0
87.03175	18.0
90.05146	19.0
93.064	24.0
97.09628	26.0
101.06937	24.0
104.10688	24.0
107.0826	13.0
119.08165	24.0
121.10839	39.0
124.12398	34.0
131.08058	19.0
132.06877	11.0
132.08583	13.0
133.10341	23.0
135.11447	59.0
137.12959	26.0
143.01811	25.0
143.08012	27.0
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149.08707	25.0
149.12787	25.0
150.09834	24.0
151.14203	18.0
155.01271	39.0
159.09695	27.0
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178.10178	21.0
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184.05811	24.0
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192.13919	22.0
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198.96765	25.0
199.1467	35.0
200.15027	39.0
207.01094	15.0
209.15811	24.0
210.91655	39.0
211.15443	35.0
211.19948	34.0
214.04942	22.0
214.17757	30.0
215.13841	60.0
215.17467	18.0
215.99976	33.0
217.16193	51.0
221.16144	16.0
227.14034	13.0
231.21567	15.0
236.17281	14.0
243.17094	15.0
243.20573	27.0
245.22432	22.0
248.17218	33.0
251.19452	13.0
252.18976	21.0
260.20694	23.0
261.22284	23.0
262.22296	12.0
269.10812	32.0
269.22794	21.0
275.19818	32.0
276.21088	31.0
277.20911	72.0
278.21753	22.0
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280.23557	32.0
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286.27167	21.0
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299.51367	28.0
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311.24045	26.0
315.23212	12.0
317.24658	18.0
318.25449	26.0
319.26654	28.0
321.24091	28.0
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330.21182	24.0
331.26083	23.0
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338.87918	40.0
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347.29916	16.0
354.31427	24.0
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361.27109	16.0
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362.23834	28.0
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387.36057	19.0
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401.33325	24.0
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435.2117	30.0
436.34955	23.0
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441.32147	13.0
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447.35706	45.0
447.43622	22.0
448.35831	17.0
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457.40195	22.0
459.32883	23.0
460.35391	15.0
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462.36972	30.0
463.38531	80.0
464.37256	25.0
465.371	27.0
482.74792	22.0
486.40274	23.0
489.36945	11.0
490.31927	37.0
490.39359	14.0
493.42535	18.0
495.28833	15.0
500.31567	18.0
501.37656	19.0
505.1525	22.0
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511.4429	16.0
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515.37659	28.0
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518.39752	15.0
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520.28882	12.0
540.46094	30.0
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542.27771	20.0
543.46155	22.0
555.43378	59.0
556.4267	30.0
557.40234	29.0
557.45782	268.0
558.35736	25.0
558.40765	17.0
558.4632	92.0
559.32068	47.0
559.40613	21.0
559.4809	62.0
560.4798	36.0
561.23895	13.0
561.34106	16.0
565.92584	44.0
571.62561	21.0
572.38818	47.0
572.42798	33.0
572.46667	49.0
573.24115	14.0
573.36737	57.0
573.44049	156.0
574.33588	12.0
574.41211	100.0
574.45532	84.0
575.09473	26.0
575.32312	26.0
575.3952	122.0
575.4679	255.0
576.27246	16.0
576.3349	37.0
576.4162	78.0
576.47455	94.0
577.23444	23.0
577.34595	33.0
577.4425	48.0
578.29834	20.0
578.33411	55.0
578.38251	22.0
578.43945	13.0
578.48309	36.0
579.3866	63.0
579.57953	21.0
580.38586	20.0
581.39105	12.0
588.33215	21.0
619.13428	16.0
623.66644	39.0
637.39844	11.0
787.64209	14.0
788.26367	11.0
833.47455	17.0
1040.35608	12.0
1276.42871	17.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009J7V
PEPMASS=575.466937
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=37.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 140.1564; sirius atomic difference: 10C, 20H; buddy atomic difference: 10C, 20H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009J7V
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009J7V
SCANS=3654
ADDUCT=[M+H]+
EXACTMASS=574.45963711
FORMULA=N/A
SPLASH=splash10-056r-0555490000-c4682703f50c96acc7ec
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
75.89975	24.0
81.06844	30.0
82.06979	22.0
83.08244	23.0
85.06144	24.0
85.10003	24.0
91.05201	57.0
93.06448	34.0
93.12815	12.0
95.08171	20.0
97.09987	29.0
99.07964	26.0
107.08409	18.0
109.1002	54.0
111.11752	40.0
113.0984	42.0
119.08851	28.0
120.08616	26.0
121.10023	49.0
123.08915	22.0
123.11681	74.0
124.03835	23.0
125.09618	40.0
125.13052	30.0
126.13454	27.0
129.0863	31.0
131.08119	28.0
132.10152	23.0
132.9875	38.0
133.09749	21.0
135.11856	54.0
136.12158	14.0
137.09862	85.0
137.12766	43.0
140.15579	20.0
141.12373	22.0
145.09804	17.0
146.10754	17.0
147.07628	19.0
147.11627	50.0
149.13579	36.0
156.95276	17.0
157.08878	29.0
161.1293	43.0
166.04472	21.0
166.15758	39.0
167.1055	24.0
171.11746	36.0
173.13586	13.0
174.11812	28.0
175.14713	65.0
179.10603	16.0
181.12534	29.0
182.01151	21.0
185.13115	39.0
187.1394	44.0
189.00906	32.0
189.12822	28.0
189.16219	21.0
195.13089	26.0
195.17615	18.0
196.12106	23.0
197.07491	27.0
199.10849	18.0
199.14581	27.0
200.12077	31.0
201.16463	52.0
203.17929	51.0
205.11195	30.0
207.17035	23.0
209.15573	13.0
211.14449	17.0
213.16725	20.0
214.17433	20.0
215.18355	19.0
217.15527	18.0
217.19278	43.0
221.15906	74.0
223.16872	23.0
227.17477	32.0
229.19238	22.0
231.17537	35.0
231.2065	15.0
232.21396	35.0
233.22932	26.0
235.15559	17.0
236.92424	16.0
237.18179	17.0
239.20035	37.0
243.16829	19.0
243.20193	29.0
247.24454	29.0
251.19772	24.0
255.18607	20.0
255.21281	12.0
258.08667	17.0
259.15341	15.0
261.216	19.0
261.9971	26.0
263.15155	21.0
263.19803	23.0
264.22839	33.0
265.25378	26.0
266.24109	16.0
267.10104	13.0
269.22507	36.0
273.19073	28.0
273.25	15.0
274.22269	19.0
275.27765	26.0
278.88263	11.0
279.23279	202.0
280.2309	26.0
281.10678	26.0
281.20215	23.0
281.22961	37.0
282.27756	16.0
285.2103	14.0
286.22662	26.0
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289.22601	21.0
290.1387	14.0
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292.23566	26.0
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297.24139	18.0
299.2739	26.0
301.21426	17.0
305.24182	40.0
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313.24829	24.0
317.2486	11.0
319.21304	19.0
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320.27206	46.0
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322.19162	26.0
323.23666	16.0
323.25656	23.0
325.24081	21.0
329.28467	32.0
330.29196	19.0
331.24088	29.0
334.17606	22.0
334.1976	18.0
334.24182	100.0
334.29132	15.0
334.93951	26.0
335.23532	17.0
335.30219	32.0
336.4527	17.0
338.39035	13.0
339.22412	38.0
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352.25275	125.0
355.04367	20.0
355.25201	19.0
363.24945	18.0
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365.16678	19.0
369.24963	17.0
371.33304	56.0
372.34158	36.0
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375.31818	17.0
376.32593	26.0
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383.29514	25.0
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387.2952	18.0
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443.39481	17.0
444.35977	17.0
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456.35947	27.0
457.36069	75.0
458.33167	24.0
461.0412	20.0
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462.36145	60.0
463.22281	14.0
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468.38885	23.0
475.38541	164.0
476.03708	24.0
476.07181	16.0
476.37711	34.0
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478.39664	20.0
484.1756	19.0
485.30139	21.0
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527.42401	31.0
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532.43347	16.0
535.3291	25.0
537.31506	32.0
537.43317	17.0
539.44226	123.0
540.44733	36.0
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542.44983	12.0
543.40393	20.0
555.4342	32.0
556.45026	42.0
557.30682	18.0
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558.45325	83.0
558.591	19.0
559.38837	20.0
559.4693	191.0
560.3623	24.0
560.48529	46.0
560.75293	26.0
561.46887	18.0
562.51044	15.0
572.3045	18.0
572.42609	102.0
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573.44434	126.0
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573.84613	11.0
573.89856	25.0
574.41534	112.0
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575.33948	22.0
575.37683	38.0
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576.37378	37.0
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576.46234	121.0
577.39923	52.0
577.4408	33.0
577.48157	48.0
578.03998	12.0
578.41614	24.0
578.48523	52.0
578.57416	22.0
579.49457	20.0
580.46008	26.0
581.42133	16.0
588.41895	15.0
589.88129	17.0
899.63947	22.0
972.1842	51.0
1111.70654	11.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009J7W
PEPMASS=575.466997
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=37.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 140.1565; sirius atomic difference: 8C, 22H; buddy atomic difference: 10C, 20H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009J7W
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009J7W
SCANS=3655
ADDUCT=[M+H]+
EXACTMASS=574.45969682
FORMULA=N/A
SPLASH=splash10-01t9-0343490000-1abfb451558c10cdc7c4
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
81.06717	20.0
83.08193	25.0
86.46404	28.0
89.05852	25.0
91.05248	22.0
93.06615	25.0
95.08386	62.0
97.09748	30.0
99.98386	33.0
100.08044	30.0
105.05317	13.0
105.9964	25.0
106.07447	26.0
107.08559	43.0
109.10148	28.0
111.07956	22.0
111.11263	46.0
113.09333	22.0
119.08548	67.0
120.96308	32.0
121.10021	72.0
123.11652	73.0
125.09311	26.0
131.08545	51.0
133.09854	24.0
135.0786	21.0
135.11736	69.0
136.93359	17.0
137.13188	66.0
137.24039	26.0
137.27626	23.0
139.10986	33.0
141.06949	32.0
145.0994	30.0
147.11369	20.0
148.12485	24.0
149.09244	41.0
149.13782	22.0
151.07907	34.0
151.14114	39.0
152.03951	27.0
154.9935	33.0
156.97592	21.0
157.12457	24.0
159.11325	32.0
161.13152	34.0
163.01308	32.0
163.14551	76.0
164.15112	24.0
165.12723	16.0
167.1758	20.0
171.11508	27.0
171.14159	21.0
173.12541	37.0
175.14609	59.0
179.1785	29.0
180.13545	17.0
181.12141	67.0
181.15379	22.0
181.19736	23.0
182.11961	25.0
183.07829	13.0
187.12877	16.0
189.12308	33.0
189.15965	67.0
195.11133	22.0
195.14978	34.0
197.62512	23.0
200.12703	27.0
201.15781	13.0
202.05907	32.0
204.14301	25.0
206.17216	35.0
209.132	18.0
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213.16141	39.0
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215.14711	19.0
216.18562	28.0
217.08028	28.0
217.70383	21.0
221.15469	16.0
223.19713	23.0
225.17325	28.0
227.11653	19.0
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232.11699	28.0
233.18829	47.0
233.22835	47.0
241.15567	19.0
245.15253	19.0
245.22786	69.0
248.17543	18.0
249.18788	16.0
249.21707	64.0
250.19221	24.0
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251.17075	26.0
251.19774	33.0
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255.06255	31.0
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260.245	22.0
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262.14099	30.0
263.23788	26.0
265.20584	12.0
266.21753	17.0
269.1394	17.0
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273.26276	21.0
275.20972	43.0
277.21445	114.0
278.1781	16.0
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280.10535	35.0
280.23474	80.0
281.23734	49.0
282.27512	30.0
283.20496	16.0
283.24139	23.0
286.02206	30.0
287.1951	27.0
287.25009	22.0
291.22723	33.0
292.15295	15.0
292.19662	17.0
293.21057	52.0
293.23959	17.0
293.26913	32.0
294.21774	23.0
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009J7X
PEPMASS=575.467062
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=37.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 140.1566; sirius atomic difference: 10C, 20H; buddy atomic difference: 10C, 20H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009J7X
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009J7X
SCANS=3656
ADDUCT=[M+H]+
EXACTMASS=574.45976177
FORMULA=N/A
SPLASH=splash10-004i-0454490000-b72000a949811e7e3e2f
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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1321.83838	38.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009J7Y
PEPMASS=575.467236
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=37.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 140.1567; sirius atomic difference: 8C, 22H; buddy atomic difference: 10C, 20H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009J7Y
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009J7Y
SCANS=3657
ADDUCT=[M+H]+
EXACTMASS=574.4599355400001
FORMULA=N/A
SPLASH=splash10-004i-0343290000-0b458554e37ee7ab285d
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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928.68573	26.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009J7Z
PEPMASS=575.467498
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=53.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009J7Z
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009J7Z
SCANS=3658
ADDUCT=[M+H]+
EXACTMASS=574.46019805
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MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009J80
PEPMASS=575.467469
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=37.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 140.157; sirius atomic difference: 10C, 20H; buddy atomic difference: 10C, 20H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009J80
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009J80
SCANS=3659
ADDUCT=[M+H]+
EXACTMASS=574.46016937
FORMULA=N/A
SPLASH=splash10-0729-0444590000-f4b95e3d480c92259c6e
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009J81
PEPMASS=575.467548
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=37.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 140.157; sirius atomic difference: 10C, 20H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
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USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009J81
SCANS=3660
ADDUCT=[M+H]+
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FORMULA=N/A
SPLASH=splash10-004i-0333390000-7c20806fb12a56913a9c
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009J82
PEPMASS=575.467645
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=53.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 140.1571; sirius atomic difference: 10C, 20H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009J82
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009J82
SCANS=3661
ADDUCT=[M+H]+
EXACTMASS=574.4603453
FORMULA=N/A
SPLASH=splash10-056r-2964470000-b98b3284702ed4026e7e
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009J83
PEPMASS=575.467682
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=37.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 140.1572; sirius atomic difference: 8C, 22H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009J83
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009J83
SCANS=3662
ADDUCT=[M+H]+
EXACTMASS=574.46038214
FORMULA=N/A
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MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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1196.87683	12.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009J84
PEPMASS=575.468114
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=37.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 140.1576; sirius atomic difference: 10C, 20H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009J84
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009J84
SCANS=3663
ADDUCT=[M+H]+
EXACTMASS=574.46081367
FORMULA=N/A
SPLASH=splash10-0a6r-1443390000-c9d019722aad0998b738
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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BEGIN IONS
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BEGIN IONS
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NAME=Candidate bile acid C26_dihydroxy (delta mass 140.1581; sirius atomic difference: 8C, 22H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009J87
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009J87
SCANS=3666
ADDUCT=[M+H]+
EXACTMASS=574.4612813900001
FORMULA=N/A
SPLASH=splash10-00b9-0322290000-82b42bf3b2b74cff5451
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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573.51294	17.0
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574.37335	45.0
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575.10425	15.0
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575.39099	109.0
575.46722	178.0
575.94226	22.0
576.25336	24.0
576.37744	249.0
576.47113	67.0
576.66492	14.0
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576.8974	95.0
577.40369	178.0
577.45215	84.0
577.89624	37.0
578.42853	37.0
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580.39716	40.0
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709.46259	20.0
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774.48511	20.0
810.4892	15.0
850.5802	22.0
878.06824	18.0
953.68127	11.0
953.85333	20.0
993.53485	26.0
1129.79834	52.0
1130.78748	26.0
1526.83716	44.0
1624.71301	18.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009J88
PEPMASS=575.469948
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=37.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 140.1594; sirius atomic difference: 10C, 20H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009J88
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009J88
SCANS=3667
ADDUCT=[M+H]+
EXACTMASS=574.46264754
FORMULA=N/A
SPLASH=splash10-056r-0432390000-f4d74248134a84af184d
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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133.09979	32.0
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149.09198	22.0
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153.05836	29.0
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159.11821	17.0
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171.03128	17.0
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759.61938	30.0
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901.0528	21.0
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009J89
PEPMASS=576.291687
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 140.9812) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009J89
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009J89
SCANS=3668
ADDUCT=[M+H]+
EXACTMASS=575.284387011719
FORMULA=N/A
SPLASH=splash10-0aor-0012492110-e788fc5cca21f515a89a
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
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390.38458	149.4
391.20407	330.3
392.31339	309.0
393.30121	184.6
394.33292	133.5
395.36026	36.1
396.27432	49.9
397.30365	42.3
398.50601	56.8
399.31293	145.8
400.43488	85.6
401.28735	72.8
402.32892	136.8
403.33844	159.8
404.29388	157.3
405.28381	233.8
406.30286	85.0
407.29272	197.1
408.31995	134.6
409.35242	94.6
410.34753	81.0
411.5094	95.5
412.35278	56.6
413.27954	80.5
414.59863	24.1
415.29309	140.7
416.49579	118.9
417.33868	246.9
418.26984	62.6
419.30237	208.8
420.30188	130.1
421.25739	272.9
422.4516	106.5
423.42065	71.9
424.34796	124.8
425.41644	165.7
426.31006	675.3
427.38013	258.7
428.30084	64.4
429.27295	151.5
430.32898	161.1
431.29529	193.7
432.4364	132.6
433.31415	255.3
434.36456	149.8
435.46912	230.0
436.42938	130.8
437.15234	102.4
438.0025	49.1
439.2735	110.8
440.43469	53.6
441.23877	70.0
442.37701	407.3
443.2489	205.7
444.24695	222.4
445.29865	135.2
446.46735	294.2
447.4162	483.7
448.41815	367.9
449.32434	403.7
450.29645	120.0
451.28845	129.7
452.39014	111.7
453.48804	50.0
454.44489	80.6
455.5733	476.3
456.41101	179.8
457.37219	139.2
458.24451	101.6
459.33392	312.7
460.39746	472.4
461.37018	398.5
462.36218	251.6
463.38251	415.0
464.43475	244.0
465.53955	233.1
466.30066	85.7
467.22693	101.6
468.63306	45.5
470.28455	1845.9
471.34375	496.6
472.17737	166.2
473.39575	178.6
474.55896	154.1
475.31018	354.1
476.41931	322.5
477.38025	227.7
478.33624	125.1
479.32001	145.7
480.24994	202.3
481.31482	179.1
482.33539	734.1
483.30347	282.4
484.36487	127.7
485.60193	210.0
486.39362	193.9
487.43604	377.0
488.42804	232.3
489.37756	189.3
490.42493	163.2
491.42444	281.9
492.60217	217.8
493.59344	121.5
494.33466	114.7
495.50787	134.3
496.39587	168.1
497.49072	267.3
498.55835	192.2
499.328	254.5
499.96454	277.1
501.3504	319.4
502.38837	190.6
503.32904	612.0
504.30371	773.8
505.28955	381.4
506.3703	90.6
507.49744	148.4
508.69684	47.1
509.53369	182.6
510.57922	510.1
511.26343	348.4
511.98737	327.0
513.19	494.6
514.31927	325.7
515.32318	637.6
516.37109	675.5
517.41394	1133.0
518.45874	443.0
519.40088	362.6
520.53754	220.7
521.34528	714.7
522.34131	619.0
523.26318	302.0
524.08929	193.7
525.13959	305.4
526.25732	144.2
527.40826	333.1
528.46368	233.0
529.29773	291.9
530.41876	561.4
531.44476	953.9
532.41058	621.9
533.46906	542.6
534.62256	51.4
535.5351	183.5
536.38904	115.1
537.26343	118.6
538.31091	137.0
539.40155	920.0
540.36487	1128.0
541.33197	909.0
542.57684	289.8
543.56177	261.3
544.99091	616.7
546.15137	504.9
547.2843	936.6
548.38422	347.8
549.53931	461.1
550.43329	168.6
551.57751	368.8
552.5033	263.5
553.5437	927.8
554.4483	500.3
555.64587	355.2
557.38892	3808.6
558.39258	3895.1
559.32727	2809.6
560.55994	641.4
561.55249	256.3
562.49103	261.7
563.46741	110.8
564.23584	189.4
565.29944	352.8
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567.56366	2562.9
568.42743	455.6
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571.96558	10.0
573.21637	5.4
574.67316	4.3
575.63275	107.3
576.76428	56.2
577.58917	11.8
581.33966	16.4
582.13147	3.1
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586.59149	34.1
587.39233	3.3
588.44031	12.5
589.47754	41.8
590.38135	11.2
591.47968	49.1
592.89905	45.0
593.56909	39.6
594.30945	56.4
595.39215	43.3
596.48328	60.1
597.7951	69.3
598.46411	22.1
599.52667	50.1
600.57751	45.3
601.82935	75.8
602.72186	55.0
604.4505	31.7
606.0719	84.4
606.70038	1.5
607.59021	39.1
608.383	34.7
609.22864	22.5
610.53174	22.0
611.26862	12.1
612.40668	111.0
613.35339	166.2
614.35669	143.5
615.35223	18.4
616.14514	26.5
617.39447	587.1
618.37952	253.4
619.2652	102.5
620.17566	202.6
621.61273	23.5
623.42841	21.5
624.49493	57.5
625.43347	17.8
627.10315	39.2
628.57294	74.9
630.36176	723.2
631.34961	280.3
632.43079	55.6
633.28668	30.0
634.60803	61.6
635.54626	158.1
636.48962	50.8
637.37128	40.5
638.39032	15.7
639.67377	171.5
640.5415	12.2
641.76154	37.8
642.95355	38.7
644.57776	23.4
645.99792	62.1
647.48383	125.5
648.5014	477.5
649.54382	59.5
650.54779	52.9
651.46136	33.6
652.42651	99.6
653.69464	9.3
655.21027	32.2
656.10889	8.5
657.50348	6.7
658.53357	9.7
659.38257	51.1
660.58313	61.6
661.45319	11.6
662.52252	64.1
663.60278	228.8
664.33704	653.4
665.37341	325.3
666.44208	97.1
667.71252	77.1
668.51874	48.4
669.35846	23.2
670.48718	330.9
671.46991	190.5
672.51855	122.7
673.18756	57.6
674.8703	152.8
676.20203	77.2
677.0296	4.2
678.7619	32.7
679.43195	74.7
680.52417	78.0
681.36359	1477.1
682.36157	439.0
683.2951	200.3
684.44647	70.6
685.69611	82.7
687.20435	116.5
687.98676	43.5
688.62341	18.1
689.43872	59.7
690.35327	44.4
691.49902	7.1
692.56342	52.9
693.51801	24.6
694.34076	10.7
695.49695	21.6
696.75873	42.4
697.5777	24.4
698.64294	11.7
699.57916	11.8
700.50647	29.7
701.42773	62.2
702.24902	33.6
703.34686	4.2
704.61987	48.6
705.48254	32.9
706.54803	20.7
707.54321	50.6
708.51184	73.1
709.64685	35.6
711.18121	33.8
712.51984	40.1
714.26038	63.7
715.48657	37.6
716.69165	6.6
717.71411	62.2
718.58978	4.0
720.20972	138.2
721.50818	78.3
722.3504	40.4
723.68829	30.2
724.57831	19.1
725.33411	45.2
726.33728	83.8
727.83508	18.7
728.56116	47.1
729.66553	36.1
731.25842	40.9
732.39508	22.7
734.45795	33.4
735.93475	118.0
736.82001	30.6
737.58691	34.5
739.27515	23.8
739.93774	59.8
741.03693	102.8
742.31403	102.8
743.41162	27.6
744.32349	26.2
746.48999	61.0
747.6109	60.9
748.67773	193.3
749.74176	302.6
750.57861	81.8
751.51782	34.0
753.73169	60.6
754.539	47.5
755.32623	47.9
756.47729	46.8
757.67798	40.5
758.74829	36.1
759.43762	286.1
760.42072	123.3
761.46692	57.8
762.66272	33.9
763.73352	102.4
764.6333	39.4
765.51361	53.2
766.59198	41.7
767.32697	4.1
769.06628	60.6
770.73242	22.4
771.6983	53.2
772.58014	74.4
773.58118	22.6
774.54504	26.1
775.59363	38.6
776.45404	61.7
777.47131	230.1
778.52301	87.0
779.97662	243.3
781.4389	350.3
782.46069	145.1
783.53406	117.1
784.72943	66.4
785.53088	46.3
787.19495	118.6
788.49292	45.8
789.99713	38.2
790.80396	34.1
791.56464	84.7
792.44165	48.5
793.5061	20.5
794.47498	267.2
795.58282	195.2
796.51276	54.9
797.65759	86.5
798.84973	158.5
799.53796	576.1
800.47882	218.9
801.61591	46.2
802.48749	39.8
803.53302	17.3
805.47968	103.3
806.5741	55.4
807.79132	60.3
808.79779	16.3
809.63904	103.0
810.91241	53.2
811.55469	35.3
812.61328	53.8
813.4306	32.2
814.92188	44.5
817.51587	64.6
818.40918	19.2
819.67627	38.2
820.40729	16.2
821.61603	36.5
822.44269	19.5
824.46936	22.1
825.84937	18.8
826.68231	10.6
827.60321	20.4
828.48077	12.9
829.27472	42.3
830.69177	16.5
831.61646	121.7
832.62152	85.0
833.73419	22.0
834.61572	78.4
835.50842	19.2
836.52771	30.1
837.99707	19.0
840.38104	4.8
841.16046	7.4
842.5423	7.1
844.53784	27.3
845.68073	11.6
846.85956	58.1
847.71338	52.9
848.43115	194.9
849.51672	67.0
850.80756	48.4
851.5946	23.5
853.67938	36.1
854.56482	57.3
855.50592	33.6
856.58154	61.6
857.48901	37.3
860.62347	32.8
861.56726	8.6
862.59418	25.6
863.45782	7.5
865.52942	743.1
866.45343	225.5
867.6358	87.2
868.82263	28.1
870.21533	32.0
871.55933	62.5
872.61841	424.0
873.58099	310.0
874.55933	146.5
876.60748	20.7
878.61633	8.0
880.49402	47.2
881.68457	26.3
883.68512	3.2
885.80725	16.6
886.62659	17.7
887.65515	44.6
888.47296	15.5
889.54895	35.1
890.63696	172.9
891.64758	126.3
892.52057	38.0
893.547	46.7
894.74414	40.9
895.52124	25.4
897.43677	8.1
898.54443	9.8
899.34216	21.8
900.51959	5.8
901.51624	33.0
902.61591	41.9
904.59167	51.4
905.52692	40.7
906.67072	61.7
907.49384	44.9
908.47076	32.1
909.60901	27.4
910.57098	60.2
911.50439	21.2
912.76752	3.4
913.68817	12.5
914.35974	10.2
915.61536	46.5
916.4751	10.7
918.5022	294.5
919.62207	173.3
920.63715	100.6
921.56293	28.8
922.47595	18.4
924.47955	8.2
925.61438	29.1
926.42615	14.8
927.66541	56.7
928.6189	73.4
929.61963	29.4
930.68414	14.3
931.78931	34.0
932.58417	26.1
935.62903	51.8
936.6546	56.7
937.57678	90.4
938.52155	57.5
939.64264	6.9
940.55261	33.1
943.55804	15.9
944.63452	13.4
946.78186	4.7
947.78015	37.4
948.53363	35.3
949.88831	24.8
950.65265	21.4
951.85547	29.4
952.75494	28.4
953.50842	5.8
957.56366	11.8
958.19531	14.8
959.62891	57.6
960.552	23.8
961.90472	13.2
964.80078	51.6
965.67664	62.8
966.82239	41.8
967.60718	4.6
969.71045	6.3
970.78442	29.9
971.66479	7.5
972.51074	11.0
973.75232	3.9
974.52924	23.6
975.64386	43.2
976.67395	73.0
977.71716	46.4
978.46191	57.7
979.57025	46.1
980.34467	5.4
982.7038	7.0
983.48499	20.0
984.67078	21.3
985.30066	12.8
986.56598	16.3
987.52356	61.6
988.54181	110.1
989.52856	15.2
991.10114	10.0
992.41071	11.3
993.63092	21.6
994.64471	75.6
995.61102	30.1
996.63617	9.8
998.64197	34.8
999.47382	2.9
1001.76978	35.6
1002.54773	34.3
1003.6261	40.2
1005.46954	409.0
1006.5567	276.7
1007.56024	57.7
1008.52747	17.2
1012.35187	8.5
1017.65112	17.1
1018.62109	11.0
1019.6521	678.0
1020.59546	485.3
1021.64429	167.5
1022.42078	8.1
1023.61115	225.7
1024.646	193.4
1025.77393	107.9
1026.52502	16.4
1027.59607	30.2
1031.4502	8.1
1033.39636	24.9
1034.77185	44.3
1035.68762	5.5
1036.55811	16.4
1037.5238	3.5
1038.49817	9.2
1040.00159	19.5
1040.65918	7.9
1043.0061	7.6
1044.77368	20.0
1048.59705	7.3
1051.68298	4.0
1052.53015	9.3
1053.73071	9.2
1055.02759	7.3
1055.85742	2.3
1056.68994	4.8
1062.43823	12.2
1081.72083	34.5
1088.45911	8.4
1095.79248	2.2
1099.77234	4.4
1101.48706	4.9
1110.58667	8.3
1111.90063	6.9
1112.91711	26.9
1113.88232	17.5
1121.28772	8.0
1129.72339	100.5
1130.75122	57.6
1131.58826	21.5
1133.93884	13.8
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009J8A
PEPMASS=576.473494
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=37.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 141.163; sirius atomic difference: 6C, 23H, 1N, 1S; buddy atomic difference: 8C, 19H, 3N, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009J8A
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009J8A
SCANS=3669
ADDUCT=[M+H]+
EXACTMASS=575.46619391
FORMULA=N/A
SPLASH=splash10-0a6r-0333390000-f1586a892359d2b8e132
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
79.05477	46.0
81.06979	41.0
82.43459	43.0
83.08061	38.0
84.46679	23.0
95.08395	57.0
97.1049	48.0
99.09286	28.0
99.46985	17.0
107.07403	41.0
109.09912	99.0
111.07849	39.0
111.12103	18.0
119.08456	38.0
121.44136	31.0
123.11571	87.0
123.82044	34.0
125.09476	85.0
125.12975	39.0
133.10173	22.0
137.12711	33.0
138.13391	21.0
139.11191	69.0
141.07869	31.0
141.12398	31.0
143.08118	20.0
143.10477	33.0
144.08965	38.0
147.12016	22.0
149.13159	35.0
151.14563	55.0
153.12129	41.0
157.08521	25.0
159.11069	33.0
160.96191	52.0
161.09517	74.0
161.12836	58.0
164.11339	26.0
164.37085	25.0
165.12613	61.0
165.16026	34.0
167.10127	27.0
167.1432	23.0
169.10025	24.0
171.11003	93.0
175.09576	32.0
182.11998	37.0
183.03503	21.0
183.13727	28.0
185.07285	18.0
185.11795	182.0
187.02983	68.0
187.14093	78.0
189.10741	34.0
190.38818	40.0
191.18541	32.0
194.0943	28.0
194.13301	67.0
195.03096	22.0
195.13272	35.0
198.07996	22.0
199.13992	31.0
201.1559	31.0
203.18663	40.0
206.18446	41.0
207.28903	29.0
209.11322	37.0
209.15236	27.0
213.04185	29.0
213.16635	20.0
217.16306	59.0
217.19325	71.0
221.15746	34.0
225.16199	29.0
231.20863	31.0
232.21368	35.0
233.15784	21.0
233.2193	36.0
235.20895	75.0
236.14912	29.0
243.21019	33.0
244.21709	20.0
245.19284	34.0
245.2162	21.0
247.02005	34.0
249.22505	64.0
249.26404	29.0
251.17496	28.0
251.2067	32.0
254.29698	27.0
259.16843	35.0
259.23712	21.0
261.17508	24.0
261.22049	33.0
263.21414	48.0
263.27405	25.0
264.23553	28.0
265.21228	108.0
265.24753	22.0
270.23047	18.0
271.20508	19.0
272.23718	30.0
273.22089	29.0
274.21451	31.0
277.21362	82.0
279.2327	177.0
280.23206	61.0
281.24606	25.0
283.2478	34.0
289.22598	60.0
291.23453	278.0
293.24622	83.0
295.22989	84.0
297.26138	18.0
299.23572	24.0
300.15701	33.0
301.25543	32.0
305.25052	71.0
306.2504	61.0
307.25479	38.0
308.26181	40.0
309.24762	24.0
311.2233	37.0
313.23184	20.0
316.15118	37.0
317.24292	16.0
322.28625	24.0
323.1297	22.0
329.24356	39.0
329.28149	28.0
331.25406	34.0
332.30121	39.0
337.16364	35.0
337.24475	20.0
338.16681	46.0
339.34991	47.0
341.15976	35.0
346.98141	16.0
347.29166	27.0
349.24557	35.0
351.31778	19.0
357.18738	37.0
357.28122	23.0
358.27652	26.0
358.36084	30.0
360.15152	25.0
363.25992	28.0
365.23663	27.0
367.29846	18.0
369.30893	50.0
370.27747	32.0
371.2637	32.0
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009J8B
PEPMASS=577.446765
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=37.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 142.1363; sirius atomic difference: 9C, 18H, 1O; buddy atomic difference: 9C, 18H, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009J8B
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009J8B
SCANS=3670
ADDUCT=[M+H]+
EXACTMASS=576.43946526
FORMULA=N/A
SPLASH=splash10-0jec-1794282334-754b110394e56faf38a0
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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BEGIN IONS
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BEGIN IONS
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1124.71167	18.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009J8F
PEPMASS=577.477608
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=37.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 142.1671; sirius atomic difference: 8C, 24H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009J8F
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009J8F
SCANS=3674
ADDUCT=[M+H]+
EXACTMASS=576.47030832
FORMULA=N/A
SPLASH=splash10-056r-0344390000-267f89de7346c7a54d20
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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1074.47412	17.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009J8G
PEPMASS=577.479334
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=36.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 142.1688; sirius atomic difference: 3C, 19H, 1F, 6N, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009J8G
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009J8G
SCANS=3675
ADDUCT=[M+H]+
EXACTMASS=576.4720341
FORMULA=N/A
SPLASH=splash10-004i-0895580000-581d749df26c79ae1cd4
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009J8H
PEPMASS=577.481651
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=37.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 142.1712; sirius atomic difference: 10C, 22H; buddy atomic difference: 10C, 22H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009J8H
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009J8H
SCANS=3676
ADDUCT=[M+H]+
EXACTMASS=576.47435125
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MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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1194.53882	21.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009J8I
PEPMASS=577.48179
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=37.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 142.1713; sirius atomic difference: 10C, 22H; buddy atomic difference: 10C, 22H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009J8I
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009J8I
SCANS=3677
ADDUCT=[M+H]+
EXACTMASS=576.47449025
FORMULA=N/A
SPLASH=splash10-01t9-0544490000-c56a18d4e1b63d1013da
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009J8J
PEPMASS=577.482146
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=37.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 142.1716; sirius atomic difference: 10C, 22H; buddy atomic difference: 10C, 22H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009J8J
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009J8J
SCANS=3678
ADDUCT=[M+H]+
EXACTMASS=576.47484551
FORMULA=N/A
SPLASH=splash10-0a6r-1544390000-aac4d38d2750150b9bf6
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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83.08517	87.0
84.08777	35.0
89.06104	29.0
93.07109	30.0
95.08459	157.0
97.06767	26.0
97.10197	51.0
99.08102	26.0
100.24697	26.0
103.07918	32.0
104.72806	44.0
107.0866	21.0
109.10156	25.0
111.07427	26.0
111.11093	33.0
115.10827	64.0
116.03159	22.0
117.0673	29.0
117.09093	48.0
119.0835	48.0
121.10164	111.0
127.07471	28.0
128.3824	20.0
130.07574	43.0
131.08969	50.0
132.08971	26.0
133.08044	39.0
133.09923	64.0
135.0824	45.0
135.11879	82.0
137.09677	51.0
137.1347	90.0
137.61221	39.0
139.11386	74.0
141.09372	29.0
141.13191	37.0
143.10603	45.0
145.10242	45.0
146.10518	31.0
147.11797	32.0
147.53751	29.0
148.11942	51.0
149.10034	16.0
149.13376	71.0
151.11151	29.0
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151.62733	30.0
153.16704	18.0
155.11093	39.0
157.08722	23.0
159.11899	99.0
160.6299	37.0
161.13454	98.0
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171.14532	42.0
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175.1366	59.0
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580.51923	38.0
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614.48816	21.0
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676.5116	29.0
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732.55402	27.0
737.46149	40.0
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776.54059	16.0
778.54022	31.0
793.5564	20.0
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807.57587	17.0
834.47247	21.0
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851.57489	23.0
852.55347	21.0
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853.59589	73.0
854.58734	16.0
854.62531	28.0
855.58673	21.0
876.62201	19.0
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909.68726	20.0
911.62762	63.0
912.64136	38.0
912.72083	21.0
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950.13245	35.0
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969.66132	17.0
969.7049	49.0
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1028.60059	22.0
1029.69641	16.0
1071.70056	20.0
1141.78687	34.0
1141.85962	16.0
1142.3678	39.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009J8K
PEPMASS=577.482435
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=37.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 142.1719; sirius atomic difference: 10C, 22H; buddy atomic difference: 10C, 22H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009J8K
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009J8K
SCANS=3679
ADDUCT=[M+H]+
EXACTMASS=576.47513516
FORMULA=N/A
SPLASH=splash10-0a4i-1674590000-6621ecdc358496c1edc8
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
76.07706	37.0
81.03207	21.0
81.06992	59.0
83.08519	75.0
85.06596	26.0
86.06041	107.0
87.04412	32.0
89.05943	25.0
91.0536	32.0
91.81001	21.0
93.0669	20.0
95.08437	139.0
96.09109	19.0
97.06139	43.0
97.10146	29.0
99.08039	46.0
101.57484	34.0
105.07617	49.0
107.08153	30.0
108.58523	28.0
109.1004	165.0
109.47788	33.0
110.10532	23.0
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111.12068	60.0
115.07487	32.0
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123.0802	54.0
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133.09964	29.0
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143.08961	32.0
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153.12541	24.0
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156.10751	22.0
157.10074	23.0
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159.61693	25.0
161.09514	28.0
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383.33157	26.0
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389.30038	48.0
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391.35095	85.0
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009J8L
PEPMASS=577.482416
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=37.0
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FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009J8L
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009J8L
SCANS=3680
ADDUCT=[M+H]+
EXACTMASS=576.47511583
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MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009J8M
PEPMASS=577.482776
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=53.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 142.1723; sirius atomic difference: 10C, 22H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009J8M
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009J8M
SCANS=3681
ADDUCT=[M+H]+
EXACTMASS=576.47547617
FORMULA=N/A
SPLASH=splash10-0a4i-2954470000-52990e0b9c11af5bb54b
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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1943.88049	58.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009J8N
PEPMASS=577.48288
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=37.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 142.1724; sirius atomic difference: 10C, 22H; buddy atomic difference: 10C, 22H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
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USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009J8N
SCANS=3682
ADDUCT=[M+H]+
EXACTMASS=576.4755799
FORMULA=N/A
SPLASH=splash10-0bvl-0232390000-8ec74d3cf0322e50b349
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009J8O
PEPMASS=577.48308
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=37.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 142.1726; sirius atomic difference: 10C, 22H; buddy atomic difference: 10C, 22H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009J8O
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009J8O
SCANS=3683
ADDUCT=[M+H]+
EXACTMASS=576.47578022
FORMULA=N/A
SPLASH=splash10-004i-0222290000-fb00362252cefc5acba1
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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862.11255	27.0
913.59552	22.0
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974.33484	17.0
1073.84558	22.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009J8P
PEPMASS=577.483028
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=37.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 142.1725; sirius atomic difference: 10C, 22H; buddy atomic difference: 10C, 22H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009J8P
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009J8P
SCANS=3684
ADDUCT=[M+H]+
EXACTMASS=576.47572813
FORMULA=N/A
SPLASH=splash10-0a6r-1753490000-1a2b2c0e02f283a3aa78
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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BEGIN IONS
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END IONS

BEGIN IONS
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BEGIN IONS
TITLE=GNPS2LIB00000009J8T
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=37.0
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FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 142.173; sirius atomic difference: 10C, 22H; buddy atomic difference: 10C, 22H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
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INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
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SPECTRUMID=GNPS2LIB00000009J8T
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009J8T
SCANS=3688
ADDUCT=[M+H]+
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MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
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INSTRUMENT_MODEL=maXis impact
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009J8U
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CHARGE=1
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FRAGMENTATION_METHOD=CID
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IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 142.1731; sirius atomic difference: 10C, 22H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
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ADDUCT=[M+H]+
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END IONS

BEGIN IONS
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PEPMASS=577.483888
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=37.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 142.1734; sirius atomic difference: 10C, 22H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009J8V
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009J8V
SCANS=3690
ADDUCT=[M+H]+
EXACTMASS=576.47658846
FORMULA=N/A
SPLASH=splash10-0a4i-1654490000-342b3fcc6ba5da93981e
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
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END IONS

BEGIN IONS
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DATACOLLECTOR=helenamrusso
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END IONS

BEGIN IONS
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USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009J8X
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=53.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 142.1748; sirius atomic difference: 8C, 24H; buddy atomic difference: 10C, 22H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009J90
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009J90
SCANS=3695
ADDUCT=[M+H]+
EXACTMASS=576.47800907
FORMULA=N/A
SPLASH=splash10-054k-2943350000-f0a600c6028e122145b3
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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576.50165	36.0
577.479	56.0
579.41046	22.0
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582.42267	14.0
1117.80823	33.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009J91
PEPMASS=577.486298
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=37.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 142.1758; sirius atomic difference: 10C, 22H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009J91
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009J91
SCANS=3696
ADDUCT=[M+H]+
EXACTMASS=576.47899833
FORMULA=N/A
SPLASH=splash10-0bt9-0444390000-4c0213d2319ef711957d
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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1141.85022	21.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009J92
PEPMASS=577.486795
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=37.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 142.1763; sirius atomic difference: 10C, 22H; buddy atomic difference: 10C, 22H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009J92
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009J92
SCANS=3697
ADDUCT=[M+H]+
EXACTMASS=576.4794953100001
FORMULA=N/A
SPLASH=splash10-0a6r-0643490000-ef2c73eecaeafe87c0ef
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
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PEPMASS=577.486738
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=37.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009J93
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009J93
SCANS=3698
ADDUCT=[M+H]+
EXACTMASS=576.47943763
FORMULA=N/A
SPLASH=splash10-056r-0353290000-88433eb65879e6fe0aa4
MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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1533.55188	43.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009J94
PEPMASS=577.488634
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=37.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 142.1781; sirius atomic difference: 10C, 22H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009J94
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009J94
SCANS=3699
ADDUCT=[M+H]+
EXACTMASS=576.48133445
FORMULA=N/A
SPLASH=splash10-0a4i-0553390000-36f3c3730f7da0089641
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009J95
PEPMASS=577.491767
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=37.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 142.1813; sirius atomic difference: 10C, 22H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009J95
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009J95
SCANS=3700
ADDUCT=[M+H]+
EXACTMASS=576.48446733
FORMULA=N/A
SPLASH=splash10-056r-1764390000-89effc7cd306a76d8994
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009J96
PEPMASS=578.526248
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=37.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 143.2157; buddy atomic difference: 9C, 25H, 3N, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009J96
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009J96
SCANS=3701
ADDUCT=[M+H]+
EXACTMASS=577.51894835
FORMULA=N/A
SPLASH=splash10-06vi-1764590000-8dd628dcbafcb183acb3
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

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BEGIN IONS
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BEGIN IONS
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CHARGE=1
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FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=37.0
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FILENAME=C26_library_final.mzXML
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DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
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USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009J99
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END IONS

BEGIN IONS
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FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=37.0
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FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
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DATACOLLECTOR=helenamrusso
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INCHI=N/A
INCHIAUX=N/A
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USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009J9A
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1143.84045	39.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009J9B
PEPMASS=580.481851
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=37.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 145.1714; sirius atomic difference: 6C, 19H, 1B, 2N, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009J9B
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009J9B
SCANS=3706
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EXACTMASS=579.47455112
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MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009J9C
PEPMASS=583.433986
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=37.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 148.1235; sirius atomic difference: 9C, 18H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009J9C
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009J9C
SCANS=3707
ADDUCT=[M+H]+
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FORMULA=N/A
SPLASH=splash10-001i-0011190000-a3efa96d831e4cb5d9c6
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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725.25415	28.0
1141.7478	12.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009J9D
PEPMASS=585.374495
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=37.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 150.064) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009J9D
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009J9D
SCANS=3708
ADDUCT=[M+H]+
EXACTMASS=584.36719539
FORMULA=N/A
SPLASH=splash10-0019-1422190100-4f22b00e5afcddea0277
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

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INCHI=N/A
INCHIAUX=N/A
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607.35931	25.0
900.69257	13.0
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BEGIN IONS
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COLLISION_ENERGY=40.0
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INCHIAUX=N/A
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568.44727	106.4
585.45074	458.2
585.60107	10.0
585.83527	31.4
1041.13855	25.6
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009J9G
PEPMASS=585.452301
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 150.1418; sirius atomic difference: 9C, 20H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009J9G
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009J9G
SCANS=3711
ADDUCT=[M+H]+
EXACTMASS=584.4450007
FORMULA=N/A
SPLASH=splash10-000i-2976430000-b421c4d1ac3df79fe697
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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1998.51562	260.0
2002.12524	136.0
END IONS

BEGIN IONS
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586.45276	1458.0
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587.4613	305.0
589.35504	87.0
END IONS

BEGIN IONS
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CHARGE=1
MSLEVEL=2
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COLLISION_ENERGY=30.0
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DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
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SPECTRUMID=GNPS2LIB00000009J9I
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009J9I
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FORMULA=N/A
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331.2981	6679.8
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345.27643	3988.4
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355.29898	1135.6
357.31485	4235.4
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367.29813	1016.2
369.13409	1190.2
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370.13382	1149.9
373.30734	6833.1
383.27933	974.3
395.32999	1089.8
397.34653	3507.5
409.34448	1810.9
413.33792	4931.7
417.33722	1041.1
427.35547	15415.9
428.35986	1032.4
431.35284	1734.4
465.25879	8609.5
477.40732	17141.2
478.41135	3520.2
495.41879	58243.9
496.4213	12910.0
513.42902	66956.7
514.4317	14489.6
525.28387	7685.3
584.52704	10853.2
585.29938	18329.2
585.52765	3506.4
586.30621	4680.9
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009J9J
PEPMASS=585.471006
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=37.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 150.1605; sirius atomic difference: 8C, 22H, 2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009J9J
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009J9J
SCANS=3714
ADDUCT=[M+H]+
EXACTMASS=584.4637061
FORMULA=N/A
SPLASH=splash10-000i-0344390000-bd34f668063c32270049
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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1893.55652	20.0
1943.03015	20.0
1969.82349	20.0
1986.2782	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009J9K
PEPMASS=585.486317
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=37.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 150.1758; buddy atomic difference: 12C, 22H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009J9K
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009J9K
SCANS=3715
ADDUCT=[M+H]+
EXACTMASS=584.47901709
FORMULA=N/A
SPLASH=splash10-000i-0422290000-d7f6eafdce29cf84aa3a
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
85.06355	23.0
97.10098	85.0
107.08682	36.0
114.65849	18.0
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124.11903	22.0
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135.0114	33.0
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201.15707	21.0
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275.19891	28.0
276.17017	20.0
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570.52533	43.0
572.52362	22.0
573.49219	15.0
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585.34064	16.0
585.48584	704.0
586.49414	295.0
587.42566	94.0
587.49323	186.0
588.41492	37.0
588.49286	90.0
589.2605	17.0
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589.51636	191.0
590.4754	17.0
590.82068	15.0
594.38116	21.0
640.64441	16.0
662.7005	11.0
855.4541	36.0
855.74768	24.0
960.66998	35.0
1020.82349	22.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009J9L
PEPMASS=585.486855
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=37.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 150.1764; buddy atomic difference: 12C, 22H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009J9L
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009J9L
SCANS=3716
ADDUCT=[M+H]+
EXACTMASS=584.479555
FORMULA=N/A
SPLASH=splash10-000i-0211090000-4c010b01d2ea54e5aecb
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
87.04497	29.0
95.08567	27.0
108.31555	24.0
115.07446	23.0
121.05823	33.0
122.09994	30.0
129.07277	28.0
133.08423	33.0
135.12419	30.0
145.10452	23.0
163.14978	20.0
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166.1284	24.0
175.10553	22.0
175.14796	24.0
179.18353	20.0
215.16922	37.0
220.1602	23.0
228.91599	19.0
231.6888	20.0
232.00435	22.0
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237.1442	18.0
251.19891	18.0
262.1781	17.0
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283.25644	20.0
288.47144	36.0
299.2168	22.0
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305.95535	28.0
309.18787	32.0
311.271	21.0
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367.27997	34.0
374.31583	22.0
392.29245	21.0
411.30548	23.0
481.36572	30.0
483.76471	20.0
489.46344	19.0
507.42307	20.0
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519.4278	20.0
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565.91388	21.0
567.43237	17.0
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570.53845	38.0
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583.28046	24.0
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585.49921	130.0
586.04175	71.0
586.26208	29.0
586.39276	24.0
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587.3382	24.0
587.41187	71.0
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587.54596	195.0
588.54926	44.0
589.34967	31.0
589.40356	23.0
632.45667	26.0
922.57922	18.0
1143.78223	17.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009J9M
PEPMASS=585.487082
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=37.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 150.1766; sirius atomic difference: 12C, 22H, -1O; buddy atomic difference: 12C, 22H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009J9M
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009J9M
SCANS=3717
ADDUCT=[M+H]+
EXACTMASS=584.4797816
FORMULA=N/A
SPLASH=splash10-0019-0212190000-555535e5f13ec55b2c88
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
81.06974	13.0
83.04966	24.0
91.05381	18.0
95.08401	21.0
97.10278	17.0
98.98586	21.0
107.08473	40.0
117.06929	23.0
119.08371	23.0
123.08141	24.0
129.13075	41.0
130.16098	19.0
132.08983	19.0
133.10443	40.0
135.11127	25.0
138.10193	19.0
139.14822	16.0
141.02882	22.0
145.10049	56.0
149.09424	47.0
149.13177	28.0
150.09511	23.0
151.10822	27.0
155.1021	20.0
158.0589	12.0
159.11682	49.0
161.13408	28.0
169.09755	18.0
170.12427	24.0
173.12466	23.0
179.08081	23.0
185.12692	20.0
189.00194	20.0
191.0928	27.0
193.19701	24.0
195.134	63.0
200.13623	31.0
201.16794	24.0
202.12981	22.0
205.19661	29.0
222.1897	21.0
223.14059	19.0
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243.18002	21.0
246.22835	17.0
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260.23264	12.0
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276.06564	16.0
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283.27139	22.0
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293.24319	24.0
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297.31506	16.0
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396.32797	25.0
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423.33368	23.0
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565.49695	26.0
565.54987	21.0
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567.46167	54.0
568.47668	35.0
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570.49292	16.0
571.50897	36.0
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584.46558	171.0
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585.41571	69.0
585.48157	484.0
585.86371	13.0
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587.36218	17.0
587.42847	101.0
587.50598	169.0
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588.4411	24.0
588.52814	72.0
589.37268	30.0
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589.51282	62.0
590.3739	33.0
590.46106	22.0
590.52985	13.0
590.57013	15.0
873.66681	22.0
908.13812	24.0
922.03918	27.0
931.61499	26.0
1430.81519	26.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009J9N
PEPMASS=585.487109
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=37.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 150.1766; sirius atomic difference: 7C, 18H, 1B, 5N, -2O; buddy atomic difference: 12C, 22H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009J9N
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009J9N
SCANS=3718
ADDUCT=[M+H]+
EXACTMASS=584.47980895
FORMULA=N/A
SPLASH=splash10-000i-0222290000-cb0141944c50757e9922
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
95.08382	18.0
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119.08215	24.0
121.06123	21.0
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123.07764	30.0
125.1263	37.0
131.0921	25.0
137.13326	42.0
147.11534	48.0
149.13174	23.0
157.10065	23.0
159.11858	17.0
163.11479	17.0
168.12383	27.0
177.09192	20.0
177.12605	36.0
183.14709	39.0
185.13832	29.0
189.1572	23.0
221.18147	33.0
222.65874	18.0
223.17152	11.0
241.19545	21.0
246.22849	19.0
247.244	21.0
249.18562	28.0
249.21603	34.0
251.20207	27.0
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571.49323	27.0
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585.4917	573.0
586.13031	16.0
586.49268	199.0
586.70966	12.0
587.43408	12.0
587.50281	196.0
588.51898	45.0
589.38239	14.0
589.52271	154.0
589.64923	21.0
590.51819	16.0
591.40631	12.0
925.68518	30.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009J9O
PEPMASS=585.488113
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=37.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 150.1776; buddy atomic difference: 12C, 22H, -1O); potential ISF/adduct/isotope [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009J9O
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009J9O
SCANS=3719
ADDUCT=[M+H]+
EXACTMASS=584.48081269
FORMULA=N/A
SPLASH=splash10-000i-0222190000-131aea7fd0825764c54e
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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588.2027	18.0
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588.52856	51.0
589.44104	115.0
589.51984	85.0
590.03473	12.0
592.65863	16.0
677.92395	17.0
689.41504	20.0
773.40411	11.0
800.54211	15.0
969.73853	21.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009J9P
PEPMASS=585.488294
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=37.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 150.1778; sirius atomic difference: 12C, 22H, -1O; buddy atomic difference: 12C, 22H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009J9P
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009J9P
SCANS=3720
ADDUCT=[M+H]+
EXACTMASS=584.4809940700001
FORMULA=N/A
SPLASH=splash10-000i-0121190000-2301d23136c29e1de2e2
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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90.05536	18.0
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587.4975	661.0
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588.53094	86.0
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589.51196	103.0
589.81512	23.0
590.51404	17.0
591.45905	15.0
880.47601	15.0
982.18268	15.0
1142.75928	16.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009J9Q
PEPMASS=585.488314
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=37.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 150.1778; sirius atomic difference: 12C, 22H, -1O; buddy atomic difference: 12C, 22H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009J9Q
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009J9Q
SCANS=3721
ADDUCT=[M+H]+
EXACTMASS=584.48101425
FORMULA=N/A
SPLASH=splash10-000i-0322190000-8febe75a2d041f6e3411
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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589.39972	59.0
589.44586	84.0
589.51306	79.0
590.38599	19.0
590.52899	21.0
671.46136	26.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009J9R
PEPMASS=585.488438
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=37.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 150.1779; sirius atomic difference: 12C, 22H, -1O; buddy atomic difference: 12C, 22H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009J9R
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009J9R
SCANS=3722
ADDUCT=[M+H]+
EXACTMASS=584.48113755
FORMULA=N/A
SPLASH=splash10-000i-0011090000-7d6222ce1e40e44d57b1
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
82.07197	18.0
83.07952	20.0
85.06158	24.0
121.09943	26.0
123.11166	22.0
124.04401	28.0
133.10208	21.0
137.09099	31.0
141.05234	11.0
150.13986	35.0
157.09946	26.0
164.07819	25.0
179.17711	52.0
181.12338	22.0
189.16525	27.0
191.18347	48.0
201.08649	20.0
203.18481	37.0
205.15976	11.0
217.09161	24.0
217.19351	26.0
226.95279	19.0
228.47711	31.0
229.9008	20.0
235.13689	129.0
245.18826	19.0
245.22409	13.0
251.2121	35.0
254.25027	19.0
259.21066	29.0
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277.21753	26.0
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287.20135	20.0
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293.25186	22.0
300.29324	16.0
301.17764	28.0
301.21503	21.0
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331.215	23.0
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372.34064	19.0
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383.05408	43.0
386.27051	22.0
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437.20178	16.0
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459.42505	20.0
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502.34161	16.0
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523.4502	29.0
529.43652	15.0
529.4798	32.0
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540.44977	33.0
548.59851	17.0
551.48523	24.0
563.37054	25.0
564.53107	26.0
565.5592	22.0
567.47168	57.0
568.47595	11.0
568.50427	30.0
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570.42346	18.0
571.51483	42.0
575.43713	19.0
582.33838	25.0
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582.59033	25.0
582.86603	27.0
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583.42542	36.0
583.47211	252.0
584.37482	28.0
584.44214	88.0
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585.36829	18.0
585.48578	1133.0
585.59161	35.0
585.72131	14.0
585.84131	19.0
586.15234	18.0
586.28009	22.0
586.49316	448.0
586.59155	24.0
587.35352	19.0
587.42621	49.0
587.49817	168.0
587.54913	251.0
588.22961	12.0
588.28021	21.0
588.40277	36.0
588.47247	43.0
588.53644	59.0
588.89148	48.0
589.22388	21.0
589.39594	137.0
589.52594	274.0
589.71698	19.0
590.05328	32.0
590.36426	20.0
590.40436	12.0
590.45111	20.0
590.50049	20.0
590.53943	12.0
590.87305	16.0
608.89594	12.0
669.80933	12.0
863.60406	17.0
874.0921	11.0
885.80121	18.0
964.30627	28.0
1143.68176	25.0
1322.84045	23.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009J9S
PEPMASS=585.489152
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=37.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 150.1787); potential ISF/adduct/isotope [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009J9S
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009J9S
SCANS=3723
ADDUCT=[M+H]+
EXACTMASS=584.48185242
FORMULA=N/A
SPLASH=splash10-000i-0312190000-941038e74a9e196a60fa
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
81.07075	39.0
83.08328	17.0
91.05591	51.0
95.0866	62.0
97.10056	20.0
101.0731	22.0
102.07518	33.0
107.08846	27.0
109.1025	43.0
110.10517	18.0
121.10217	65.0
123.07973	29.0
123.11686	55.0
125.09876	21.0
127.16968	24.0
131.00659	20.0
131.09114	20.0
133.10246	41.0
135.11517	54.0
137.13406	19.0
139.11458	29.0
139.44644	38.0
145.0943	30.0
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149.09862	43.0
149.14061	31.0
153.12779	22.0
155.08591	17.0
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161.10414	18.0
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162.47659	27.0
163.11525	23.0
163.14677	18.0
164.14796	21.0
165.70615	30.0
166.91797	16.0
167.11195	19.0
169.10216	24.0
169.12837	32.0
170.12627	18.0
171.11945	18.0
171.13541	34.0
173.12032	21.0
173.13788	27.0
175.11304	12.0
175.15486	19.0
177.11351	12.0
179.00267	18.0
179.17145	27.0
186.12808	29.0
189.16797	22.0
191.13623	23.0
191.1841	30.0
193.12529	24.0
195.1396	99.0
196.1434	24.0
197.02672	15.0
198.13576	24.0
199.10368	14.0
201.16957	19.0
202.06895	17.0
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212.048	22.0
215.04625	27.0
219.06976	31.0
219.12009	16.0
220.17706	27.0
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225.17093	15.0
228.03557	27.0
237.16821	20.0
246.23322	23.0
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263.15585	21.0
263.20493	16.0
265.21603	26.0
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280.23956	20.0
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282.34894	18.0
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288.21567	12.0
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293.22266	29.0
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296.30579	33.0
300.18903	33.0
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306.08868	15.0
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311.04453	12.0
316.26016	27.0
327.25836	16.0
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333.23755	24.0
335.30438	22.0
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341.25052	16.0
343.20068	19.0
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345.2937	33.0
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361.27588	22.0
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362.33984	48.0
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371.29745	17.0
373.48975	16.0
374.38269	25.0
376.29959	17.0
377.35382	62.0
378.34738	14.0
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387.38019	29.0
389.3183	11.0
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394.26495	21.0
397.27011	20.0
399.36252	30.0
399.827	24.0
401.34067	15.0
401.84158	30.0
403.26208	29.0
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415.36697	48.0
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433.37595	22.0
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446.46381	22.0
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456.22653	14.0
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463.37555	20.0
463.40454	15.0
467.52081	33.0
471.29544	16.0
473.41602	68.0
473.45764	26.0
486.43887	24.0
487.37946	21.0
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491.40381	39.0
491.45016	24.0
492.45895	27.0
497.42963	12.0
503.41235	50.0
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511.26917	20.0
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513.47113	16.0
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518.84692	21.0
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528.4978	19.0
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545.1983	16.0
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547.49615	21.0
563.22125	14.0
564.37158	33.0
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564.56512	21.0
565.2334	18.0
565.45752	27.0
565.49603	19.0
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567.47308	51.0
568.46088	19.0
568.49329	50.0
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570.42218	27.0
570.45959	25.0
570.49017	24.0
581.01611	27.0
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582.44904	69.0
582.50281	25.0
583.22638	17.0
583.29059	13.0
583.40131	37.0
583.46637	388.0
584.03796	17.0
584.3396	16.0
584.47992	122.0
584.52271	48.0
585.41541	139.0
585.48877	659.0
585.56097	54.0
585.86163	30.0
586.30664	16.0
586.37915	71.0
586.42188	98.0
586.49402	308.0
586.58148	23.0
587.24908	15.0
587.31268	21.0
587.4245	200.0
587.50604	232.0
588.36053	30.0
588.40002	24.0
588.43463	116.0
588.51532	61.0
589.37054	39.0
589.42194	143.0
589.51477	30.0
590.44611	33.0
590.54279	14.0
590.59027	13.0
591.2019	13.0
801.66016	33.0
911.41852	22.0
921.01227	22.0
948.50146	24.0
1031.95605	12.0
1164.80432	31.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009J9T
PEPMASS=585.489478
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=37.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 150.179; sirius atomic difference: 11C, 22H, 2N, -2O; buddy atomic difference: 12C, 22H, -1O); potential ISF/adduct/isotope [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009J9T
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009J9T
SCANS=3724
ADDUCT=[M+H]+
EXACTMASS=584.48217802
FORMULA=N/A
SPLASH=splash10-000i-0332290000-29f6170754ca8d63b46f
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
79.05518	24.0
81.06673	15.0
81.08443	21.0
85.10665	16.0
91.05443	23.0
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96.09074	32.0
107.08623	51.0
109.10067	50.0
119.08514	153.0
121.10046	58.0
124.20591	39.0
125.13403	24.0
126.13428	28.0
127.11254	19.0
131.08524	18.0
133.10336	65.0
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137.04018	24.0
137.09526	22.0
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143.05438	19.0
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145.10042	27.0
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157.09988	21.0
159.1118	15.0
161.13492	32.0
163.14635	23.0
165.16685	14.0
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167.11212	75.0
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168.12057	37.0
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192.41402	14.0
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590.52533	12.0
857.13013	22.0
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993.15833	29.0
993.30304	29.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009J9U
PEPMASS=585.489644
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=37.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 150.1791; sirius atomic difference: 2C, 18H, 1B, 7N; buddy atomic difference: 12C, 22H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009J9U
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009J9U
SCANS=3725
ADDUCT=[M+H]+
EXACTMASS=584.4823443
FORMULA=N/A
SPLASH=splash10-000i-0101090000-d8957a0cfdba2f53e8d5
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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588.46338	17.0
588.51001	27.0
588.58398	13.0
589.521	74.0
590.039	14.0
590.5069	13.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009J9V
PEPMASS=585.51
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 150.1995) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009J9V
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009J9V
SCANS=3726
ADDUCT=[M+H]+
EXACTMASS=584.5027
FORMULA=N/A
SPLASH=splash10-07br-0021290000-2b80faa56718b5b60a23
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap Velos
IONIZATION=ESI
CHROMATOGRAPHY=LC
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192.83905	2.3
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222.1842	9.7
255.31305	75.8
256.03348	5.8
257.31628	8.5
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305.4364	8.4
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346.17776	5.0
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381.37292	5.8
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486.5657	6.0
493.63193	4.6
499.45029	11.7
502.5051	3.2
503.35812	23.1
504.64108	13.0
511.5058	65.1
513.56165	3.3
525.49054	7.4
527.37341	7.9
529.45721	10.0
535.61139	13.2
541.72479	16.0
547.54462	18.7
549.54883	17.2
551.51086	2.6
565.52844	17.9
567.43829	47.5
585.53137	84.1
586.49683	3.6
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009J9W
PEPMASS=587.342528
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=37.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 152.032) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009J9W
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009J9W
SCANS=3727
ADDUCT=[M+H]+
EXACTMASS=586.33522781
FORMULA=N/A
SPLASH=splash10-000i-0467690000-41be31ba81d6eb7c81c4
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009J9X
PEPMASS=587.377551
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=37.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 152.0671) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009J9X
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009J9X
SCANS=3728
ADDUCT=[M+H]+
EXACTMASS=586.37025118
FORMULA=N/A
SPLASH=splash10-000i-1875491121-a84b6a5088fa162c1928
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
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BEGIN IONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
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BEGIN IONS
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CHARGE=1
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FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=53.0
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009JA0
PEPMASS=587.407114
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=37.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 152.0966) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009JA0
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JA0
SCANS=3731
ADDUCT=[M+H]+
EXACTMASS=586.39981377
FORMULA=N/A
SPLASH=splash10-001i-2764492221-1304331c51004f7f8c0d
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
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END IONS

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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=36.7491
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FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 152.1441) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009JA1
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JA1
SCANS=3732
ADDUCT=[M+H]+
EXACTMASS=586.44728984
FORMULA=N/A
SPLASH=splash10-000i-0985260000-7da62a979f3cd58579f4
MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=impact
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END IONS

BEGIN IONS
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BEGIN IONS
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COLLISION_ENERGY=36.7491
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END IONS

BEGIN IONS
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BEGIN IONS
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END IONS

BEGIN IONS
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BEGIN IONS
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MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=36.7494
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BEGIN IONS
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BEGIN IONS
TITLE=GNPS2LIB00000009JA9
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009JAA
PEPMASS=587.469788
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=36.7494
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 152.1593; sirius atomic difference: 9C, 22H; buddy atomic difference: 11C, 20H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009JAA
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JAA
SCANS=3741
ADDUCT=[M+H]+
EXACTMASS=586.4624876
FORMULA=N/A
SPLASH=splash10-000i-0965240000-e56addead2e4fb915626
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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589.47681	403.0
1376.5509	85.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009JAB
PEPMASS=587.470581
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=36.7494
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 152.1601; sirius atomic difference: 11C, 20H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009JAB
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JAB
SCANS=3742
ADDUCT=[M+H]+
EXACTMASS=586.46328105
FORMULA=N/A
SPLASH=splash10-000i-0976250000-56c0af083c70a40855b7
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009JAC
PEPMASS=587.470825
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=36.7494
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 152.1603; sirius atomic difference: 11C, 20H; buddy atomic difference: 11C, 20H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009JAC
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JAC
SCANS=3743
ADDUCT=[M+H]+
EXACTMASS=586.4635252
FORMULA=N/A
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MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
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INSTRUMENT_MODEL=impact
IONIZATION=ESI
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009JAD
PEPMASS=587.471313
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=36.7494
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 152.1608; sirius atomic difference: 11C, 20H; buddy atomic difference: 11C, 20H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009JAD
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JAD
SCANS=3744
ADDUCT=[M+H]+
EXACTMASS=586.4640134800001
FORMULA=N/A
SPLASH=splash10-000i-0987250000-ec7f9340808c9206d4fe
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009JAE
PEPMASS=587.471375
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=36.7494
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 152.1609; sirius atomic difference: 11C, 20H; buddy atomic difference: 11C, 20H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009JAE
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JAE
SCANS=3745
ADDUCT=[M+H]+
EXACTMASS=586.46407451
FORMULA=N/A
SPLASH=splash10-000i-0976240000-4efe73e086dabccd9ed5
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
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DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
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USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JAF
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END IONS

BEGIN IONS
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CHARGE=1
MSLEVEL=2
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SOURCE_INSTRUMENT=LC-ESI-qTof
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SEQ=*..*
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DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
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PUBMED=N/A
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USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JAG
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EXACTMASS=586.4729246100001
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END IONS

BEGIN IONS
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COLLISION_ENERGY=36.7496
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FILENAME=C26_library_final.mzXML
SEQ=*..*
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
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SPECTRUMID=GNPS2LIB00000009JAH
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JAH
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FORMULA=N/A
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MS2_EXPLAINED_INTENSITY=N/A
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1371.51782	85.0
END IONS

BEGIN IONS
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DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
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USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JAI
SCANS=3749
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EXACTMASS=586.49141826
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009JAJ
PEPMASS=587.500515
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=37.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
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ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
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USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JAJ
SCANS=3750
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EXACTMASS=586.49321528
FORMULA=N/A
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MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009JAK
PEPMASS=587.501405
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=37.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 152.1909; sirius atomic difference: 12C, 24H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009JAK
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JAK
SCANS=3751
ADDUCT=[M+H]+
EXACTMASS=586.49410501
FORMULA=N/A
SPLASH=splash10-000i-0211090000-86b5d4e8b90cb464d822
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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957.16376	29.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009JAL
PEPMASS=587.501594
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=37.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 152.1911; sirius atomic difference: 12C, 24H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
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SPECTRUMID=GNPS2LIB00000009JAL
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JAL
SCANS=3752
ADDUCT=[M+H]+
EXACTMASS=586.49429379
FORMULA=N/A
SPLASH=splash10-000i-0211190000-739367cb864075d19226
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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592.50134	22.0
653.40143	31.0
876.55927	33.0
1000.87769	11.0
1072.82739	25.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009JAM
PEPMASS=587.502177
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=37.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 152.1917; sirius atomic difference: 12C, 24H, -1O; buddy atomic difference: 12C, 24H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009JAM
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JAM
SCANS=3753
ADDUCT=[M+H]+
EXACTMASS=586.49487747
FORMULA=N/A
SPLASH=splash10-000i-0211190000-49173b4a49a8b6b7ab50
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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591.44415	24.0
591.49878	67.0
592.11359	18.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009JAN
PEPMASS=587.502168
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=37.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 152.1917; sirius atomic difference: 12C, 24H, -1O; buddy atomic difference: 12C, 24H, -1O); potential ISF/adduct/isotope [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009JAN
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JAN
SCANS=3754
ADDUCT=[M+H]+
EXACTMASS=586.49486772
FORMULA=N/A
SPLASH=splash10-000i-0122090000-22a1a081de30c66b1b17
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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585.33716	21.0
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585.48242	294.0
585.65295	32.0
586.30548	25.0
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586.53625	358.0
587.01038	11.0
587.4408	125.0
587.50482	714.0
587.83582	14.0
588.20135	15.0
588.43994	60.0
588.49915	114.0
588.53033	115.0
588.64972	11.0
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589.38007	29.0
589.44739	78.0
589.49902	136.0
589.56445	51.0
590.12299	12.0
590.30328	19.0
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590.44415	48.0
590.51172	81.0
590.5954	12.0
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591.42261	29.0
591.49109	51.0
591.51813	65.0
592.27911	15.0
592.4696	13.0
592.74408	16.0
595.42157	17.0
610.41193	20.0
933.07556	38.0
1003.79456	18.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009JAO
PEPMASS=587.502423
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=37.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 152.1919; buddy atomic difference: 12C, 24H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009JAO
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JAO
SCANS=3755
ADDUCT=[M+H]+
EXACTMASS=586.49512335
FORMULA=N/A
SPLASH=splash10-000i-0000190000-f3105e9c91d4f4fdce01
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
83.0803	14.0
90.97655	18.0
111.11618	31.0
121.07462	42.0
121.10273	40.0
123.12257	29.0
138.06943	30.0
143.0834	23.0
153.06641	16.0
159.11052	11.0
164.92426	16.0
167.07764	16.0
173.11272	16.0
190.13272	25.0
210.0836	20.0
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245.23393	24.0
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263.23105	64.0
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292.15381	18.0
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319.26251	23.0
324.17535	11.0
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363.32596	58.0
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524.45349	26.0
527.48749	26.0
528.48328	24.0
532.10986	20.0
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545.44415	23.0
553.4679	20.0
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570.50537	19.0
571.50543	12.0
573.50958	47.0
574.52478	17.0
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584.46783	67.0
584.50397	44.0
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585.3606	57.0
585.47784	169.0
586.01355	22.0
586.43536	52.0
586.49341	172.0
586.61572	16.0
587.42651	103.0
587.50122	450.0
588.50214	181.0
588.54407	107.0
588.85083	22.0
589.45599	572.0
589.51086	200.0
590.3689	13.0
590.46167	264.0
590.86316	24.0
591.31824	31.0
591.35309	38.0
591.39136	25.0
591.47632	50.0
592.29602	11.0
593.99994	26.0
1000.43384	25.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009JAP
PEPMASS=587.50243
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=37.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 152.1919; sirius atomic difference: 12C, 24H, -1O; buddy atomic difference: 12C, 24H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009JAP
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JAP
SCANS=3756
ADDUCT=[M+H]+
EXACTMASS=586.49513032
FORMULA=N/A
SPLASH=splash10-000i-0111190000-c737cdfdaa6e18e20fe9
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
83.08395	29.0
93.0676	29.0
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109.0639	16.0
111.11536	17.0
115.07278	32.0
119.0827	29.0
125.09795	24.0
133.65636	25.0
135.11539	23.0
138.12746	21.0
147.12671	25.0
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151.11281	24.0
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163.1152	17.0
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175.15103	23.0
191.14854	18.0
195.179	12.0
201.15663	16.0
204.18591	19.0
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223.15437	17.0
235.16609	27.0
245.18994	23.0
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249.22113	23.0
251.24107	25.0
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266.21863	13.0
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278.23315	21.0
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287.27094	21.0
291.20071	27.0
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301.22015	28.0
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387.32111	32.0
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448.37689	26.0
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485.3924	18.0
488.37421	18.0
503.40714	15.0
510.44592	13.0
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524.40967	12.0
527.49481	23.0
549.24377	28.0
567.43414	19.0
568.46484	29.0
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570.4259	20.0
570.4906	78.0
571.37762	15.0
572.51202	22.0
573.52014	25.0
575.51532	19.0
584.51324	42.0
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585.49078	85.0
586.47485	17.0
586.5506	70.0
586.91022	22.0
587.36621	26.0
587.40387	41.0
587.50488	750.0
587.6015	56.0
588.11371	26.0
588.32343	22.0
588.43951	47.0
588.50708	307.0
588.56561	51.0
588.65552	20.0
588.77032	11.0
589.36993	23.0
589.40051	21.0
589.50983	140.0
589.72479	12.0
589.82196	31.0
590.19629	17.0
590.47443	31.0
590.52502	84.0
592.5174	18.0
638.71887	23.0
895.03741	20.0
942.74677	25.0
962.44373	34.0
996.85443	37.0
997.75696	15.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009JAQ
PEPMASS=587.502741
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=37.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 152.1922; sirius atomic difference: 12C, 24H, -1O; buddy atomic difference: 12C, 24H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009JAQ
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JAQ
SCANS=3757
ADDUCT=[M+H]+
EXACTMASS=586.49544143
FORMULA=N/A
SPLASH=splash10-000i-0112090000-42bc3f7190dd6e5a9cc2
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
99.07882	21.0
105.07446	35.0
113.09328	21.0
119.0848	19.0
120.075	27.0
121.10142	25.0
123.1143	24.0
125.37634	22.0
129.09296	25.0
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133.0995	24.0
136.12105	32.0
137.09926	23.0
141.12163	15.0
143.10576	23.0
147.12115	21.0
151.11461	20.0
159.12158	15.0
161.09753	20.0
167.11369	25.0
169.09753	33.0
173.13319	50.0
177.16212	17.0
182.16246	21.0
187.14865	16.0
189.15955	20.0
195.10172	11.0
201.09035	28.0
205.16211	16.0
207.17651	25.0
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215.17711	21.0
221.24016	43.0
225.16412	16.0
237.19325	19.0
244.20535	34.0
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262.15527	19.0
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275.15543	104.0
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279.2276	19.0
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286.21823	13.0
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309.29083	22.0
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319.25684	36.0
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322.19592	30.0
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331.25986	25.0
335.17508	20.0
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347.29254	35.0
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351.34085	21.0
352.27029	20.0
352.33704	16.0
353.28198	21.0
357.29947	36.0
361.31287	23.0
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373.32318	20.0
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376.29959	12.0
376.33151	33.0
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382.21063	20.0
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428.33127	29.0
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430.37967	18.0
435.24966	19.0
443.36057	17.0
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450.43347	16.0
466.4671	12.0
475.38266	21.0
487.42117	26.0
492.43097	31.0
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503.40341	13.0
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525.45276	16.0
526.4248	20.0
539.43567	41.0
540.50232	36.0
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545.49304	15.0
563.42975	12.0
564.40509	26.0
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570.46033	16.0
570.49451	24.0
571.3316	25.0
571.49951	22.0
572.46619	15.0
573.53351	69.0
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585.37848	24.0
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586.45581	88.0
586.48901	89.0
586.53693	21.0
587.35181	31.0
587.50006	805.0
587.54559	416.0
587.70007	15.0
588.40723	59.0
588.44568	49.0
588.50781	366.0
589.3855	45.0
589.50958	162.0
589.55023	83.0
590.01971	16.0
590.27466	31.0
590.40283	17.0
590.51703	62.0
591.38226	16.0
591.47876	12.0
591.55695	13.0
592.53625	30.0
592.69574	23.0
594.74146	14.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009JAR
PEPMASS=587.503044
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=37.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 152.1925; sirius atomic difference: 12C, 24H, -1O; buddy atomic difference: 12C, 24H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009JAR
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JAR
SCANS=3758
ADDUCT=[M+H]+
EXACTMASS=586.49574422
FORMULA=N/A
SPLASH=splash10-000i-0121190000-25f11b0aa6be3048072a
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
79.05132	21.0
123.11549	59.0
131.08778	19.0
133.10919	30.0
135.11691	51.0
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150.1378	22.0
153.12511	21.0
156.84251	12.0
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171.11656	12.0
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177.12892	22.0
177.16226	25.0
183.02753	27.0
191.09816	36.0
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199.14622	16.0
201.16866	60.0
213.16638	19.0
215.17534	15.0
221.1619	29.0
223.17284	17.0
227.19026	17.0
228.077	17.0
235.14032	50.0
240.18419	20.0
246.16296	20.0
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253.03833	26.0
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265.2431	18.0
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271.1041	25.0
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291.22455	22.0
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305.3089	23.0
306.25955	17.0
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317.25253	16.0
318.25192	16.0
329.29007	25.0
333.2475	21.0
337.28094	33.0
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340.59909	16.0
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352.25418	25.0
354.24615	25.0
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359.28949	11.0
362.32117	19.0
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375.33386	16.0
386.40689	21.0
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387.32907	38.0
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446.45041	24.0
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524.46106	18.0
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567.55475	21.0
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573.52563	17.0
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586.41608	34.0
586.48663	124.0
587.3642	15.0
587.42126	95.0
587.50342	546.0
587.91309	20.0
588.13361	14.0
588.3988	37.0
588.49866	117.0
588.90057	33.0
589.27692	29.0
589.3606	19.0
589.44495	105.0
589.51385	221.0
589.99316	12.0
590.41278	36.0
590.52234	150.0
591.32642	12.0
591.42871	21.0
591.47882	48.0
591.56763	16.0
592.45959	20.0
937.67841	14.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009JAS
PEPMASS=587.50301
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=37.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 152.1925; sirius atomic difference: 12C, 24H, -1O; buddy atomic difference: 12C, 24H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009JAS
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JAS
SCANS=3759
ADDUCT=[M+H]+
EXACTMASS=586.49571048
FORMULA=N/A
SPLASH=splash10-000i-0111190000-b92c8ce45675b9d2003b
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
81.06797	58.0
119.08282	22.0
121.0903	27.0
123.08055	34.0
125.09809	27.0
127.73015	36.0
133.09851	16.0
139.11766	21.0
146.09966	19.0
149.13438	51.0
158.96568	21.0
163.14584	23.0
185.12962	13.0
201.16422	28.0
205.16365	14.0
206.19553	19.0
212.88188	24.0
245.23236	37.0
251.20119	20.0
261.22064	22.0
263.1947	19.0
263.23233	38.0
270.18939	17.0
270.50763	31.0
271.25327	20.0
277.13229	19.0
279.18997	25.0
279.30597	33.0
287.19574	27.0
287.23355	18.0
301.28699	15.0
304.23798	28.0
308.29895	25.0
316.27423	17.0
329.28943	25.0
333.89188	28.0
335.32138	18.0
337.25653	22.0
341.23782	24.0
344.93353	30.0
347.29669	18.0
352.32336	18.0
357.31192	20.0
363.14807	25.0
369.28363	24.0
371.33374	24.0
373.31042	27.0
376.28586	19.0
378.34964	15.0
383.95078	22.0
385.33914	25.0
388.29633	15.0
389.29562	21.0
398.38266	31.0
405.34036	27.0
407.3114	12.0
420.38739	24.0
435.37106	17.0
442.37598	16.0
443.40057	26.0
447.38144	24.0
447.42606	36.0
454.44458	22.0
457.40094	19.0
460.30746	20.0
471.38492	25.0
474.36981	18.0
475.38098	19.0
475.45712	21.0
499.44287	12.0
503.4137	22.0
505.44693	20.0
506.43469	16.0
523.40875	14.0
524.45697	33.0
527.50238	36.0
529.34198	17.0
541.45477	46.0
544.50568	16.0
545.49438	21.0
549.28137	12.0
549.3869	20.0
549.4978	43.0
551.47662	31.0
553.41736	24.0
566.48669	38.0
567.52094	32.0
569.49548	34.0
570.4837	31.0
571.12482	16.0
571.49274	18.0
572.51471	54.0
573.52362	77.0
580.38068	19.0
583.25739	18.0
583.42999	46.0
584.43384	75.0
584.46906	90.0
585.45325	201.0
585.77887	13.0
586.44208	90.0
586.50397	46.0
586.87982	29.0
587.43378	71.0
587.50702	559.0
587.7569	23.0
588.40649	22.0
588.46167	40.0
588.50421	207.0
588.96246	18.0
589.388	69.0
589.46069	95.0
589.52014	120.0
589.90588	25.0
590.18768	13.0
590.37921	13.0
590.53009	47.0
591.39117	35.0
591.43268	32.0
591.47107	15.0
591.5127	60.0
592.66626	16.0
593.26379	13.0
593.48346	16.0
594.07428	20.0
606.46985	12.0
896.57135	26.0
906.57025	21.0
934.84717	25.0
1153.83337	18.0
1157.83704	11.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009JAT
PEPMASS=587.50333
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=37.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 152.1928; sirius atomic difference: 12C, 24H, -1O; buddy atomic difference: 12C, 24H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009JAT
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JAT
SCANS=3760
ADDUCT=[M+H]+
EXACTMASS=586.49603031
FORMULA=N/A
SPLASH=splash10-000i-0212190000-79ee400c3431efa14f6b
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
81.072	27.0
83.08521	28.0
87.04182	27.0
95.08651	19.0
97.10263	60.0
99.08083	33.0
109.09895	27.0
111.11659	24.0
117.0915	26.0
119.08722	47.0
121.09879	21.0
123.12462	37.0
124.08614	23.0
126.13477	17.0
136.12317	25.0
139.10912	26.0
149.09822	23.0
151.07343	28.0
151.1516	29.0
161.09692	29.0
161.13498	45.0
166.12601	55.0
169.10684	29.0
171.11975	28.0
173.13187	22.0
173.5695	16.0
175.14755	54.0
185.13371	35.0
189.17935	29.0
197.1335	25.0
205.20734	32.0
207.20695	17.0
211.14046	22.0
213.16684	22.0
217.16196	21.0
217.19487	27.0
233.21951	22.0
241.20494	25.0
245.19771	30.0
257.22546	16.0
260.23734	20.0
263.19897	47.0
269.23636	26.0
272.23721	16.0
274.18835	21.0
275.23538	16.0
275.27618	20.0
277.21817	29.0
282.2287	19.0
299.27209	23.0
301.25668	21.0
301.29028	24.0
304.26675	19.0
305.24738	25.0
306.27765	46.0
307.29312	40.0
309.18158	24.0
311.23566	18.0
329.28842	18.0
333.24115	32.0
343.27292	33.0
347.29279	63.0
349.31833	24.0
351.28183	17.0
354.32123	25.0
357.29037	16.0
357.31137	19.0
358.18259	17.0
361.30911	22.0
363.2919	23.0
363.32169	20.0
371.29706	25.0
375.73706	21.0
385.20172	25.0
387.33563	18.0
393.33035	21.0
419.31033	20.0
419.38281	19.0
421.33124	20.0
433.36115	20.0
441.35696	45.0
450.19992	18.0
453.38019	22.0
455.38232	32.0
467.35236	23.0
470.42776	25.0
477.41403	20.0
478.49399	24.0
488.45212	20.0
499.41632	30.0
523.4397	50.0
541.46466	60.0
552.48901	21.0
553.48608	18.0
567.41473	19.0
568.48212	45.0
569.49402	62.0
584.453	26.0
585.06964	18.0
585.22882	16.0
585.48511	251.0
585.58405	48.0
586.18365	35.0
586.28125	39.0
586.49121	84.0
586.64801	24.0
587.36591	23.0
587.50269	816.0
588.41351	28.0
588.50513	233.0
588.84521	19.0
589.35583	64.0
589.40436	39.0
589.5061	44.0
590.41119	28.0
590.43884	26.0
590.49725	40.0
591.36273	21.0
591.40936	25.0
591.45526	16.0
593.6153	16.0
677.42712	17.0
793.52924	18.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009JAU
PEPMASS=587.503316
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=37.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 152.1928; sirius atomic difference: 12C, 24H, -1O; buddy atomic difference: 12C, 24H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009JAU
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JAU
SCANS=3761
ADDUCT=[M+H]+
EXACTMASS=586.4960164500001
FORMULA=N/A
SPLASH=splash10-000i-0221190000-193bc59669c6354d8ac7
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
81.06359	26.0
83.08601	25.0
91.05435	47.0
93.06828	19.0
95.08099	29.0
105.07053	27.0
111.11749	29.0
112.11798	26.0
113.12338	37.0
115.07212	14.0
117.06851	29.0
120.08633	27.0
121.10036	61.0
125.09649	54.0
131.08707	54.0
135.11568	50.0
139.11266	35.0
145.09998	29.0
147.11975	43.0
148.11861	23.0
149.13078	16.0
155.10431	20.0
155.87996	20.0
157.12033	18.0
158.73979	43.0
160.74181	13.0
161.12691	35.0
173.13399	27.0
175.10985	26.0
177.16107	24.0
183.11806	24.0
185.13232	34.0
187.15105	30.0
191.18832	22.0
193.11354	21.0
199.15468	26.0
200.0331	29.0
201.15965	21.0
203.18381	17.0
207.2184	36.0
209.11636	22.0
219.17578	29.0
223.13058	45.0
227.17419	18.0
227.2011	20.0
228.18246	21.0
229.19411	30.0
231.21187	16.0
233.22861	20.0
235.24463	24.0
245.22908	26.0
247.16806	36.0
247.20848	18.0
252.2692	24.0
255.21297	45.0
261.18115	22.0
263.22568	34.0
264.26324	30.0
266.25555	23.0
267.23328	21.0
269.16846	28.0
270.28607	31.0
273.22595	19.0
273.25125	23.0
275.23929	11.0
277.21179	32.0
279.2746	30.0
281.30475	22.0
282.18839	34.0
282.28741	99.0
283.28339	22.0
300.26306	15.0
300.29395	61.0
304.26376	15.0
306.2626	22.0
307.2507	35.0
309.2756	20.0
313.207	27.0
313.28412	19.0
318.29587	31.0
319.25403	43.0
321.2608	30.0
322.26056	17.0
323.24664	28.0
323.2984	20.0
329.28384	22.0
331.14532	24.0
336.30219	20.0
341.28625	35.0
347.29749	16.0
355.25177	12.0
357.30606	20.0
363.57416	15.0
371.2919	32.0
373.23941	25.0
375.32791	38.0
377.22177	27.0
377.33298	23.0
383.25348	18.0
383.30902	12.0
384.4173	21.0
389.34866	22.0
391.36639	24.0
397.30801	22.0
397.34506	20.0
398.31253	23.0
403.35117	29.0
405.29694	26.0
405.36917	15.0
417.33969	12.0
417.37482	32.0
419.35959	19.0
426.69556	22.0
428.63165	20.0
432.23276	18.0
434.69455	18.0
437.39813	26.0
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440.36584	21.0
447.38171	13.0
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459.29001	13.0
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465.46881	61.0
466.47559	23.0
470.36832	12.0
475.3761	12.0
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478.37204	14.0
489.40103	38.0
490.40393	19.0
492.2558	16.0
493.453	17.0
499.42941	24.0
500.46155	13.0
500.71851	25.0
503.47302	13.0
505.41254	24.0
525.46765	30.0
526.46478	15.0
527.47321	23.0
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542.4494	14.0
543.505	32.0
544.49518	20.0
545.50128	17.0
546.01166	11.0
546.05457	15.0
546.49951	29.0
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549.36969	22.0
550.46729	18.0
550.52673	34.0
551.3822	20.0
551.53119	50.0
552.53345	25.0
560.37976	23.0
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567.49744	13.0
568.44165	26.0
568.51093	54.0
568.5343	51.0
569.40393	20.0
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570.48706	26.0
570.53381	35.0
571.50958	39.0
572.51709	33.0
573.5199	21.0
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584.37372	28.0
584.41107	52.0
584.46539	75.0
584.5105	30.0
585.23663	11.0
585.37311	18.0
585.48602	392.0
585.55634	17.0
586.35199	19.0
586.4892	156.0
586.54779	169.0
587.36261	37.0
587.44421	115.0
587.50165	743.0
587.90985	33.0
588.04956	13.0
588.29303	18.0
588.38074	19.0
588.42871	28.0
588.50458	293.0
589.00232	12.0
589.38483	45.0
589.44739	93.0
589.52118	406.0
589.64246	25.0
590.3927	24.0
590.43567	17.0
590.46893	36.0
590.51642	96.0
590.57098	23.0
590.88995	33.0
591.36432	17.0
591.43896	43.0
591.49329	47.0
591.6441	26.0
592.44214	22.0
592.98865	11.0
593.48315	24.0
593.70667	11.0
594.49249	16.0
649.17926	12.0
656.22162	23.0
891.5766	14.0
906.05133	21.0
987.83649	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009JAV
PEPMASS=587.503462
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=37.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 152.193; sirius atomic difference: 12C, 24H, -1O; buddy atomic difference: 12C, 24H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009JAV
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JAV
SCANS=3762
ADDUCT=[M+H]+
EXACTMASS=586.49616217
FORMULA=N/A
SPLASH=splash10-000i-0112190000-20e50bf3885a5c919b5f
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
93.98557	51.0
95.08392	19.0
96.41466	14.0
97.10471	27.0
105.07248	19.0
109.10314	54.0
111.19165	11.0
121.10172	13.0
122.1063	36.0
125.09619	26.0
133.10185	16.0
134.10046	16.0
137.1326	22.0
139.11319	18.0
140.07332	23.0
145.10291	35.0
149.09727	30.0
151.12869	25.0
155.48949	26.0
155.61732	16.0
170.03436	15.0
174.99457	32.0
175.14899	33.0
183.09697	21.0
186.13411	22.0
187.1407	19.0
196.12155	30.0
199.15208	28.0
203.18285	27.0
205.19923	41.0
213.14119	22.0
222.16013	22.0
227.18123	25.0
232.21548	18.0
234.28294	27.0
243.2081	28.0
248.50363	32.0
249.25818	26.0
252.2679	18.0
259.20529	23.0
261.21707	37.0
262.19647	20.0
263.16776	27.0
264.26883	24.0
265.21698	23.0
265.27194	15.0
276.22983	20.0
277.25378	21.0
280.24561	33.0
285.22031	18.0
287.24091	22.0
293.2399	55.0
303.20334	11.0
307.26801	47.0
309.22525	23.0
311.1954	19.0
319.263	54.0
326.26181	15.0
329.28192	26.0
333.27649	13.0
333.31543	13.0
334.22769	23.0
338.27347	14.0
343.29401	12.0
343.60037	19.0
344.83255	16.0
347.2962	23.0
348.25323	50.0
352.30713	21.0
352.41824	12.0
355.30142	13.0
357.28571	32.0
357.31808	20.0
361.31348	21.0
363.1893	15.0
363.30728	22.0
375.32166	19.0
381.31735	18.0
385.33945	19.0
386.92258	11.0
386.98227	32.0
387.30267	27.0
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397.39206	16.0
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403.28732	20.0
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418.23984	27.0
422.27686	24.0
427.25867	19.0
433.32983	21.0
439.3609	26.0
441.35715	19.0
443.38	18.0
444.39987	13.0
445.36523	19.0
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474.30359	26.0
476.39377	25.0
489.39313	27.0
489.41425	25.0
503.42511	12.0
516.58777	34.0
517.42834	29.0
522.53381	24.0
523.45062	37.0
524.48895	23.0
530.3786	18.0
531.3656	22.0
532.36218	23.0
541.46991	74.0
542.45056	12.0
549.4494	16.0
554.51654	30.0
559.0459	23.0
568.46448	14.0
568.52808	24.0
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570.50983	36.0
572.50586	14.0
573.53412	57.0
574.53748	15.0
575.40509	15.0
576.35675	22.0
584.33807	13.0
584.43616	21.0
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585.28705	27.0
585.5058	49.0
585.81067	23.0
586.24323	16.0
586.44287	32.0
586.49017	98.0
586.54968	32.0
587.05273	22.0
587.50482	760.0
588.41315	39.0
588.45117	42.0
588.50739	266.0
589.38391	25.0
589.48651	45.0
589.52649	89.0
589.59222	17.0
590.37915	19.0
590.40588	24.0
590.47852	309.0
590.5921	20.0
591.47992	57.0
591.60858	25.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009JAW
PEPMASS=587.503791
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=37.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 152.1933; sirius atomic difference: 12C, 24H, -1O; buddy atomic difference: 12C, 24H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009JAW
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JAW
SCANS=3763
ADDUCT=[M+H]+
EXACTMASS=586.49649104
FORMULA=N/A
SPLASH=splash10-000i-0211090000-6a01df8f83045739f004
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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588.62195	35.0
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591.35339	15.0
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592.50201	18.0
593.55865	16.0
601.57477	13.0
606.177	15.0
926.31763	16.0
985.67944	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009JAX
PEPMASS=587.504131
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=37.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 152.1936; sirius atomic difference: 12C, 24H, -1O; buddy atomic difference: 12C, 24H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009JAX
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JAX
SCANS=3764
ADDUCT=[M+H]+
EXACTMASS=586.4968307
FORMULA=N/A
SPLASH=splash10-000i-0222190000-6ac8ac3d13a915bfe8e0
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
85.09962	23.0
95.08686	58.0
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590.4494	105.0
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592.36023	12.0
592.48639	27.0
596.47699	17.0
609.34711	18.0
721.50696	16.0
766.61182	17.0
899.84418	28.0
982.81946	17.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009JAY
PEPMASS=587.504521
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=37.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 152.194; sirius atomic difference: 12C, 24H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009JAY
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JAY
SCANS=3765
ADDUCT=[M+H]+
EXACTMASS=586.49722092
FORMULA=N/A
SPLASH=splash10-000i-0212190000-7c7e2b58a9961d5483f6
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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83.08369	134.0
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903.16028	31.0
951.67615	18.0
1074.39429	13.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009JAZ
PEPMASS=587.504519
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=37.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 152.194; sirius atomic difference: 12C, 24H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009JAZ
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JAZ
SCANS=3766
ADDUCT=[M+H]+
EXACTMASS=586.49721948
FORMULA=N/A
SPLASH=splash10-000i-0122190000-bf119ba110ed5df3bbf9
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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608.96375	11.0
718.5675	14.0
882.56128	18.0
949.62433	25.0
1003.59265	32.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009JB0
PEPMASS=587.50492
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=37.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 152.1944; sirius atomic difference: 12C, 24H, -1O; buddy atomic difference: 12C, 24H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009JB0
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JB0
SCANS=3767
ADDUCT=[M+H]+
EXACTMASS=586.49762006
FORMULA=N/A
SPLASH=splash10-000i-0111190000-9e75cdeb19372ebc329d
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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592.41003	12.0
592.534	68.0
594.03766	14.0
838.13336	12.0
881.60535	29.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009JB1
PEPMASS=587.505868
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=37.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 152.1954; sirius atomic difference: 12C, 24H, -1O; buddy atomic difference: 12C, 24H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009JB1
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JB1
SCANS=3768
ADDUCT=[M+H]+
EXACTMASS=586.49856814
FORMULA=N/A
SPLASH=splash10-000i-0212190000-de76e784084c6bafa044
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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593.56732	23.0
612.06683	16.0
715.44574	27.0
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998.38843	19.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009JB2
PEPMASS=587.505967
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=37.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 152.1955; buddy atomic difference: 12C, 24H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009JB2
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JB2
SCANS=3769
ADDUCT=[M+H]+
EXACTMASS=586.49866711
FORMULA=N/A
SPLASH=splash10-000i-0010190000-156caa57a6bd196ed421
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
98.01915	20.0
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585.37622	43.0
585.48883	243.0
585.57758	89.0
586.49164	119.0
586.57538	18.0
587.42883	66.0
587.50714	874.0
587.54907	274.0
587.80579	28.0
588.04187	15.0
588.35138	19.0
588.51562	261.0
589.35443	25.0
589.39166	15.0
589.46344	40.0
589.51776	84.0
589.56256	16.0
589.97205	26.0
590.33649	23.0
590.39215	90.0
590.47711	651.0
590.56757	40.0
590.68158	11.0
591.21997	11.0
591.49048	58.0
591.56146	30.0
591.90179	11.0
592.48065	30.0
592.53528	35.0
592.6994	11.0
592.87665	19.0
593.1803	11.0
932.60565	36.0
983.61823	32.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009JB3
PEPMASS=587.50632
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=37.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 152.1958; buddy atomic difference: 12C, 24H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009JB3
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JB3
SCANS=3770
ADDUCT=[M+H]+
EXACTMASS=586.4990202
FORMULA=N/A
SPLASH=splash10-000l-0111190000-2678a798c9c3152acb70
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
81.06911	21.0
107.08611	28.0
127.11124	20.0
134.10487	27.0
136.11662	20.0
149.13058	15.0
160.11929	27.0
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171.14134	22.0
173.12825	26.0
175.14241	20.0
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255.96397	22.0
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288.24548	26.0
293.25046	18.0
295.26898	17.0
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314.25516	16.0
316.89249	14.0
319.27142	20.0
326.24857	17.0
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334.23871	18.0
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348.22604	21.0
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352.25507	15.0
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544.49261	24.0
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572.55182	37.0
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585.47681	106.0
585.55676	31.0
586.49634	47.0
587.01227	13.0
587.42981	53.0
587.50336	675.0
587.66388	34.0
588.25708	16.0
588.50061	157.0
588.56598	86.0
589.34039	26.0
589.38251	16.0
589.44745	35.0
589.49866	32.0
589.52551	46.0
589.81024	13.0
590.30634	14.0
590.36554	14.0
590.48029	613.0
590.5517	61.0
591.35425	15.0
591.40283	18.0
591.4801	146.0
592.27783	12.0
592.48596	39.0
592.72021	17.0
1014.19092	19.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009JB4
PEPMASS=587.507049
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=37.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 152.1965; sirius atomic difference: 12C, 24H, -1O; buddy atomic difference: 12C, 24H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009JB4
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JB4
SCANS=3771
ADDUCT=[M+H]+
EXACTMASS=586.4997485600001
FORMULA=N/A
SPLASH=splash10-000i-0221190000-122541b403bef653b866
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
81.06852	24.0
83.07596	23.0
91.04996	51.0
103.09571	31.0
111.11909	42.0
114.96152	19.0
117.07294	21.0
119.08652	69.0
123.0798	20.0
125.06019	27.0
125.09805	39.0
127.07472	36.0
131.08775	21.0
132.0887	28.0
133.10052	75.0
134.10945	48.0
137.11972	18.0
139.11032	23.0
140.11124	23.0
145.10245	24.0
147.11441	17.0
149.13277	74.0
156.13657	17.0
158.10728	28.0
159.11397	21.0
161.13541	18.0
165.12657	16.0
165.16451	68.0
167.10654	17.0
173.13864	28.0
175.14621	94.0
179.17917	19.0
185.12784	20.0
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187.10849	11.0
187.14973	23.0
189.05371	28.0
197.0737	18.0
199.1066	28.0
199.14467	45.0
202.16797	16.0
203.17781	12.0
204.18633	36.0
205.19366	25.0
206.20009	26.0
207.2065	25.0
209.15225	15.0
215.16782	40.0
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217.19122	56.0
219.13979	26.0
230.19414	21.0
231.17366	32.0
231.21196	28.0
232.17918	15.0
232.21327	18.0
235.1682	14.0
238.18791	20.0
241.19351	24.0
241.21281	19.0
243.20886	15.0
246.36633	23.0
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257.19562	19.0
259.20413	24.0
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327.32407	20.0
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333.24536	33.0
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351.33829	34.0
360.17227	32.0
362.27762	12.0
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388.35251	19.0
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552.50043	31.0
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585.48615	138.0
585.90936	21.0
586.48077	81.0
587.2699	17.0
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587.36743	17.0
587.41449	24.0
587.50543	1886.0
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588.50726	602.0
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590.44049	40.0
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590.98779	11.0
591.41058	19.0
591.64941	19.0
592.42377	19.0
593.65887	19.0
595.70355	15.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009JB5
PEPMASS=587.507755
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=37.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 152.1973; sirius atomic difference: 12C, 24H, -1O; buddy atomic difference: 12C, 24H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009JB5
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JB5
SCANS=3772
ADDUCT=[M+H]+
EXACTMASS=586.50045482
FORMULA=N/A
SPLASH=splash10-000i-0221190000-bfd7de81495f29b57dde
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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85.10081	22.0
93.06974	28.0
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108.08677	29.0
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117.07258	29.0
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121.09854	25.0
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123.05218	27.0
123.11712	55.0
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131.08914	25.0
133.09929	48.0
134.1107	30.0
135.11494	22.0
137.13194	20.0
143.08754	55.0
145.10287	25.0
147.11813	76.0
149.06229	26.0
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149.12523	23.0
151.11305	34.0
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160.12419	27.0
161.13191	24.0
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170.48285	18.0
175.10959	21.0
175.15013	24.0
177.11794	19.0
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193.1245	23.0
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569.44702	15.0
569.50006	95.0
570.50208	59.0
571.51764	49.0
572.49396	14.0
572.51959	15.0
573.44635	26.0
573.51025	22.0
573.53094	25.0
579.97998	11.0
581.91376	14.0
583.05969	12.0
583.33081	14.0
583.46625	12.0
583.52692	12.0
584.33984	23.0
584.43231	73.0
584.47571	291.0
584.54547	23.0
585.27228	20.0
585.48651	439.0
585.6792	30.0
585.73474	22.0
586.0661	19.0
586.29437	19.0
586.50073	191.0
587.31262	31.0
587.43225	275.0
587.50372	783.0
587.75891	13.0
587.92352	35.0
588.31561	21.0
588.37848	17.0
588.4411	93.0
588.50885	541.0
588.74451	18.0
589.15161	11.0
589.34857	32.0
589.44165	157.0
589.52289	282.0
589.9657	14.0
590.06335	15.0
590.09344	20.0
590.27509	16.0
590.39203	69.0
590.45087	182.0
590.49945	43.0
590.53552	101.0
590.58527	46.0
590.89709	113.0
591.27277	26.0
591.40326	44.0
591.45178	13.0
591.50513	128.0
592.49011	60.0
593.02386	16.0
593.91296	14.0
594.27905	16.0
594.44214	21.0
789.43488	51.0
789.48981	31.0
790.43726	13.0
790.47668	20.0
792.46466	29.0
861.28796	19.0
912.34589	28.0
995.38916	22.0
1038.48474	33.0
1397.04919	19.0
1910.15649	13.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009JB6
PEPMASS=587.545584
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=37.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 152.2351; sirius atomic difference: 12C, 28H, 2N, -3O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009JB6
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JB6
SCANS=3773
ADDUCT=[M+H]+
EXACTMASS=586.53828385
FORMULA=N/A
SPLASH=splash10-000i-0000090000-d941664a14179f993321
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
83.08955	22.0
93.07169	18.0
95.08801	23.0
96.46636	17.0
121.10169	15.0
123.11866	31.0
131.08771	23.0
151.13052	18.0
152.91452	16.0
176.12688	18.0
200.97279	19.0
219.06204	22.0
235.203	20.0
252.27069	29.0
264.27524	25.0
273.06259	13.0
275.16501	15.0
284.82431	20.0
298.10062	14.0
307.26471	29.0
319.25467	22.0
324.22125	24.0
329.28085	24.0
334.26746	23.0
347.23096	33.0
347.29266	22.0
350.21091	24.0
353.25449	33.0
379.28284	16.0
381.19745	26.0
401.34857	20.0
407.33777	19.0
413.42303	32.0
431.93628	14.0
475.323	19.0
500.9285	27.0
527.47046	12.0
547.47876	19.0
569.51544	55.0
570.54498	20.0
571.50897	17.0
572.46063	22.0
572.5152	21.0
573.52039	39.0
580.21045	17.0
582.92914	17.0
583.672	26.0
585.27728	12.0
585.34271	23.0
585.39215	13.0
585.47693	32.0
585.51617	39.0
586.38324	23.0
586.48737	63.0
587.35944	19.0
587.41559	26.0
587.5152	409.0
587.55261	948.0
587.79657	13.0
588.37341	15.0
588.45416	66.0
588.51184	149.0
588.55139	278.0
588.90192	34.0
589.38446	45.0
589.44427	34.0
589.48541	18.0
589.53656	64.0
590.4209	23.0
590.49951	38.0
591.40686	30.0
593.48889	63.0
784.46979	12.0
1026.67957	31.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009JB7
PEPMASS=589.312496
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 154.002) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009JB7
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JB7
SCANS=3774
ADDUCT=[M+H]+
EXACTMASS=588.305195531511
FORMULA=N/A
SPLASH=splash10-004i-0292110000-6d3e9e4ef8d3ed324bc0
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
101.23357	1445.8
102.05489	1555.6
102.09154	2171.2
116.07069	3400.7
129.10243	1922.3
136.07605	3527.6
151.03914	3557.7
169.1339	12571.9
183.14894	1864.6
197.12872	12246.2
201.05061	1831.5
201.12361	14209.2
213.08736	9430.5
217.1778	1917.6
219.13452	2290.2
229.15497	7206.7
232.30595	1451.3
243.13426	8722.2
247.10869	2347.9
263.13971	2434.0
265.11893	2527.1
279.13437	103236.5
280.13815	11294.7
280.16577	1633.3
294.18173	2951.0
301.13925	6059.5
326.17139	5885.6
327.17413	2469.8
329.27988	6784.4
332.19861	1512.8
347.29117	3551.2
353.24548	2075.1
355.29596	1584.5
360.1922	7780.9
361.19498	2408.1
371.25381	6027.0
392.21899	2770.1
392.94571	3843.9
393.24966	4561.3
405.21515	1773.8
409.20694	1823.5
414.11844	2476.0
443.22992	13380.0
444.23166	2823.3
461.23993	7448.2
494.29532	1736.0
522.29419	2999.3
528.31921	1858.8
546.33014	1741.9
556.31305	12178.3
557.31409	2119.7
571.44598	2333.6
574.32343	7684.7
603.09424	1794.1
604.29852	3749.8
685.36096	1607.9
766.01111	1539.8
768.39185	1670.4
769.39984	1633.9
773.61975	1651.7
786.40381	3919.6
787.40967	1903.5
853.48956	1685.5
881.4762	4165.4
899.4859	3092.1
932.87616	1857.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009JB8
PEPMASS=589.417177
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 154.1067; sirius atomic difference: 3C, 14H, 4N, 3O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009JB8
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JB8
SCANS=3775
ADDUCT=[M+H]+
EXACTMASS=588.409876853188
FORMULA=N/A
SPLASH=splash10-0f96-0197000000-14e6c4f9cf8397eb4de1
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
100.03932	10433.9
102.09132	35964.3
108.29151	1771.9
108.53105	1710.0
116.0707	8759.3
116.07425	1699.7
119.11784	6803.7
122.09638	3320.9
123.95365	1625.0
123.97947	1530.0
134.54692	1685.3
135.15962	1584.9
137.10719	2230.7
138.09131	7147.7
140.98392	1610.5
144.10194	42169.1
153.29002	1684.0
154.0863	11749.7
155.16945	1747.6
158.07597	1919.3
165.10242	24736.1
169.097	3496.0
179.66957	1419.7
183.11296	5796.1
197.09227	2994.4
201.12329	281184.1
202.12674	14685.3
215.10298	14905.5
243.13403	559590.1
244.13756	40095.5
254.49911	1696.3
255.20755	1612.8
273.21741	9043.1
277.40109	2054.5
293.25919	9159.9
299.82715	1980.6
301.13934	5571.1
303.26254	2358.3
311.26929	107520.9
312.27255	8487.5
329.27994	287850.2
330.28326	30383.1
339.30054	5270.9
345.27521	2943.4
346.2782	4786.6
347.29053	206358.0
348.29355	23719.9
353.31656	6115.6
357.31104	19829.5
371.32712	9169.7
375.32187	6484.6
393.27475	15166.1
394.27832	2312.1
401.40814	1883.3
404.20282	1694.8
411.28531	36630.4
412.28851	6733.3
439.31775	1936.5
481.6138	2106.2
500.09357	2071.8
515.08612	1678.7
553.39478	10703.8
571.40375	7707.3
571.44464	5764.6
572.4079	3088.9
572.44916	2487.1
589.41602	11652.4
589.44897	2195.6
589.45599	3390.9
590.41803	3924.1
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009JB9
PEPMASS=589.4176
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 154.1071; sirius atomic difference: 3C, 14H, 4N, 3O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009JB9
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JB9
SCANS=3776
ADDUCT=[M+H]+
EXACTMASS=588.410299571968
FORMULA=N/A
SPLASH=splash10-0006-0196000000-dd40dc7bd09b292542bd
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
100.03948	2411.1
102.09142	12533.5
108.32342	1474.0
110.42819	1681.8
116.0705	1887.5
119.11832	1798.4
122.15266	1524.8
140.16003	1576.6
144.10201	18112.0
154.08629	3947.4
158.63078	1529.0
158.70406	1478.8
165.10242	7388.4
183.11292	2862.6
201.11357	1539.7
201.12341	96812.4
201.13287	3940.1
202.12698	5262.8
234.9702	1409.8
243.1342	214814.2
244.13788	10877.7
248.69014	1343.2
257.14954	6514.1
283.23859	2686.8
293.25885	2518.7
301.1402	3054.0
301.24762	3217.1
311.26932	33495.0
312.27341	2573.4
329.26447	1316.8
329.28003	106143.9
330.28336	11078.4
345.27563	2479.4
347.25546	3630.5
347.29077	57682.5
348.29413	5895.2
393.27573	4955.5
394.28192	1659.7
408.24942	1555.4
411.28552	10476.4
412.28735	2607.5
553.39716	3720.7
571.40894	2038.0
606.6734	2025.3
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009JBA
PEPMASS=589.476929
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=36.7895
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 154.1664; sirius atomic difference: 9C, 24H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009JBA
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JBA
SCANS=3777
ADDUCT=[M+H]+
EXACTMASS=588.46962871
FORMULA=N/A
SPLASH=splash10-000i-0953030000-13ee9566acbcaef2c192
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
91.05208	98.0
92.05706	141.0
93.06797	128.0
95.08436	345.0
98.07124	102.0
105.06737	176.0
107.08257	222.0
108.09015	86.0
109.09975	540.0
110.10775	85.0
119.08634	349.0
121.09892	236.0
122.1035	92.0
123.11757	140.0
128.08263	107.0
131.08284	215.0
132.08795	139.0
133.07265	77.0
133.09633	161.0
134.10374	103.0
135.11775	574.0
136.11763	86.0
137.13005	101.0
145.10138	390.0
146.09888	157.0
147.11618	193.0
148.12163	88.0
149.13103	276.0
150.13612	212.0
157.09567	158.0
159.11543	310.0
160.11816	197.0
161.09592	84.0
162.13321	242.0
163.14699	215.0
172.11917	119.0
173.13124	377.0
173.26634	84.0
174.12939	120.0
175.14777	154.0
177.16179	123.0
185.1301	119.0
186.12904	84.0
187.14619	170.0
188.14938	144.0
190.16539	151.0
191.18076	203.0
192.1414	93.0
195.09354	91.0
197.13788	135.0
199.15146	114.0
200.15694	118.0
201.16602	210.0
202.16351	93.0
203.17926	201.0
205.15704	163.0
205.20062	128.0
213.16452	195.0
214.1599	178.0
215.17575	315.0
216.18129	107.0
217.1916	238.0
218.19441	101.0
219.16562	98.0
219.21692	93.0
226.17108	121.0
229.19591	112.0
231.16702	112.0
232.21626	135.0
233.18661	124.0
236.1776	79.0
237.10448	79.0
239.18556	81.0
243.21393	131.0
244.1841	89.0
247.20691	102.0
252.19397	92.0
258.18655	96.0
259.20642	120.0
260.21167	102.0
261.22079	547.0
262.22119	145.0
274.22241	159.0
281.20874	125.0
287.23642	121.0
294.20184	82.0
300.24252	198.0
301.24442	99.0
304.25281	128.0
305.21014	78.0
307.22318	184.0
308.23172	151.0
309.23331	163.0
311.26456	245.0
313.2677	135.0
314.25314	95.0
317.24692	145.0
325.27145	111.0
326.25308	126.0
329.28409	87.0
333.24802	119.0
334.23993	131.0
335.21475	78.0
335.25168	313.0
336.26154	134.0
347.29333	91.0
353.30783	81.0
368.29391	132.0
379.26657	83.0
393.30914	85.0
398.32169	117.0
424.33511	123.0
487.36685	96.0
493.40512	81.0
494.39844	122.0
495.41302	106.0
502.3591	83.0
512.42151	374.0
513.43512	125.0
568.44263	332.0
569.44519	153.0
570.45471	130.0
571.48071	165.0
572.47424	128.0
586.37946	91.0
586.45599	920.0
587.45496	683.0
588.45502	171.0
589.39502	103.0
589.47589	180.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009JBB
PEPMASS=589.483405
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 154.1729; sirius atomic difference: 11C, 22H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009JBB
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JBB
SCANS=3778
ADDUCT=[M+H]+
EXACTMASS=588.4761051022911
FORMULA=N/A
SPLASH=splash10-05gs-4911120000-a78589a2ff5a41bfa3f9
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
78.82012	2735.3
79.05509	13285.7
81.07056	63638.0
83.0862	23611.6
85.06555	4941.5
91.05517	14660.9
93.07047	34659.3
95.04974	4039.1
95.08605	60235.9
95.09157	4219.4
97.06524	5040.3
97.10191	25829.7
97.79675	3284.7
99.08134	11735.9
104.92069	3327.1
105.0703	17191.3
107.08612	29882.0
109.0657	6049.8
109.10174	35214.3
109.10785	3416.6
111.08121	6308.8
111.11762	3412.1
117.07047	6575.4
118.0566	3366.9
118.68039	2752.1
119.08616	24314.2
121.10144	34165.7
123.08089	4482.9
123.11012	3656.2
123.11679	16848.7
123.68423	2947.1
125.09647	14750.1
126.11198	3333.7
127.92243	3000.2
129.07124	4866.4
131.08574	16948.7
133.10146	18324.2
135.0809	4840.5
135.11711	18160.5
137.13327	10906.3
139.11223	8572.3
143.08582	4064.9
145.10101	22445.1
147.1176	13837.2
149.09683	3860.0
149.13277	18799.7
151.11273	6763.5
151.1487	8131.4
153.09157	4277.4
153.12799	4800.4
155.10631	5408.1
157.08765	4519.9
157.10191	5217.4
159.11761	13610.7
161.13249	20787.3
163.11244	3929.4
163.1494	9924.3
171.11766	9006.3
173.1187	7491.3
173.13354	11906.9
175.14877	16934.4
175.98763	3122.2
177.12766	5120.2
177.16527	7303.0
179.14357	3047.9
181.12175	4280.9
183.11865	4467.5
185.13307	10206.7
187.13414	3540.3
187.14919	12627.9
189.16434	5981.0
191.14362	4163.9
197.134	4886.7
199.14861	7582.2
201.1646	9751.9
203.1272	5087.9
203.18062	3309.7
205.16135	3494.2
205.19594	3924.0
211.14848	5315.0
213.16429	6652.5
215.17961	5958.1
217.15974	4342.9
241.19629	3774.0
245.22577	4600.7
247.24263	4178.2
255.21138	5448.6
259.20929	3996.8
261.22189	4510.2
263.20093	5513.7
273.21985	6069.6
275.2381	3938.9
277.21713	6286.5
279.23206	9998.3
291.23328	8069.2
293.24744	7784.2
301.25381	3933.8
303.23404	4108.8
305.24637	5190.7
317.2493	4783.9
319.26596	6463.1
329.24844	4055.7
329.28458	3988.3
331.2623	6112.5
333.2785	5940.9
347.29654	4305.6
350.47711	3751.0
361.31177	4579.6
371.33386	7360.1
373.3078	4244.6
389.34357	12774.8
403.35474	19721.7
413.34454	5381.9
415.36154	3801.3
417.37238	8289.2
439.35727	5593.0
441.37473	7848.7
445.36948	4270.9
457.36993	4771.6
471.38699	5368.6
473.39987	11288.0
475.37885	13219.2
489.3934	15566.6
521.43524	9883.8
539.44891	24435.6
553.46368	10669.1
557.4577	15974.4
571.47113	68881.2
589.44104	47831.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009JBC
PEPMASS=589.488015
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=37.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 154.1775; sirius atomic difference: 11C, 22H; buddy atomic difference: 11C, 22H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009JBC
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JBC
SCANS=3779
ADDUCT=[M+H]+
EXACTMASS=588.48071485
FORMULA=N/A
SPLASH=splash10-00du-1553690000-2068390f779b8739f37d
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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85.10162	21.0
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93.06793	34.0
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101.0965	27.0
107.57563	29.0
108.09031	29.0
109.09944	17.0
115.07233	36.0
115.10835	20.0
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119.08404	56.0
122.05981	29.0
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133.08316	32.0
134.06624	32.0
135.11771	47.0
141.11153	26.0
143.0858	25.0
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146.02449	28.0
150.10275	36.0
151.1071	52.0
157.09558	34.0
159.11694	20.0
163.15005	21.0
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165.12436	17.0
167.09128	19.0
167.10593	21.0
171.10451	33.0
173.13164	52.0
174.12009	43.0
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175.09827	24.0
175.14053	75.0
176.13969	26.0
177.16064	26.0
181.1232	22.0
189.16512	25.0
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226.21964	21.0
227.1769	23.0
228.15433	17.0
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233.17706	61.0
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240.31081	32.0
243.1494	28.0
245.1933	20.0
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255.20914	22.0
256.07913	17.0
257.22025	17.0
261.22382	21.0
263.23712	24.0
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276.27145	34.0
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351.25735	28.0
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363.32385	17.0
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373.30792	24.0
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383.33322	33.0
384.36804	19.0
386.35178	19.0
387.302	18.0
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390.26346	22.0
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399.36292	28.0
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403.35553	33.0
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410.33905	20.0
411.30978	32.0
411.36255	28.0
413.33539	41.0
416.38547	18.0
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421.31866	25.0
422.38092	45.0
423.32999	21.0
423.37415	21.0
426.33905	28.0
427.35107	46.0
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430.38623	25.0
432.12491	21.0
434.33414	16.0
437.35147	37.0
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443.32382	27.0
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445.36261	29.0
446.37122	27.0
450.36215	32.0
455.31097	35.0
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456.42087	28.0
457.388	32.0
458.33447	16.0
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460.43976	23.0
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463.37119	127.0
464.38666	18.0
473.39148	18.0
475.39325	62.0
486.40549	25.0
491.42786	20.0
495.27863	24.0
495.36978	20.0
511.384	17.0
525.46698	23.0
532.39435	21.0
535.41132	17.0
536.45007	34.0
537.4538	35.0
538.42047	21.0
553.46899	71.0
555.43921	56.0
555.48584	27.0
557.45642	24.0
558.71259	17.0
568.4931	27.0
569.48254	23.0
570.46301	16.0
571.47406	234.0
571.53412	28.0
572.49957	89.0
573.44818	75.0
575.46625	18.0
576.47125	16.0
579.40863	23.0
584.41278	28.0
586.03577	46.0
586.50726	28.0
587.42767	48.0
587.48688	89.0
588.39294	56.0
588.45648	18.0
588.89154	35.0
589.26752	19.0
589.3551	49.0
589.39471	40.0
589.48273	189.0
590.0542	21.0
590.39026	38.0
590.42938	32.0
590.48035	111.0
591.49512	99.0
592.48267	40.0
593.29425	16.0
593.42657	16.0
593.47382	20.0
593.60547	36.0
594.38391	25.0
594.48328	22.0
731.73993	34.0
757.52661	22.0
817.59833	18.0
905.20331	45.0
969.6944	21.0
1123.51953	39.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009JBD
PEPMASS=589.516356
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=37.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 154.2059; sirius atomic difference: 12C, 26H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009JBD
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JBD
SCANS=3780
ADDUCT=[M+H]+
EXACTMASS=588.50905621
FORMULA=N/A
SPLASH=splash10-000i-0111190000-87dca10f91f43d497734
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
79.05405	28.0
81.06816	54.0
83.04883	33.0
87.04221	27.0
97.06493	22.0
97.09976	32.0
110.10526	23.0
121.10094	72.0
123.11998	27.0
124.00725	15.0
125.09697	28.0
125.12919	29.0
126.09534	29.0
131.09177	37.0
135.1203	41.0
137.13463	54.0
149.13011	25.0
163.11501	39.0
165.16463	25.0
166.22325	22.0
171.11597	30.0
175.10841	19.0
178.17731	22.0
185.13206	23.0
187.14825	23.0
192.1172	17.0
202.16997	21.0
204.14528	21.0
207.17117	25.0
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218.15817	26.0
219.21199	26.0
220.16464	20.0
221.18695	34.0
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236.12794	17.0
242.20052	22.0
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257.2261	23.0
263.20444	25.0
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265.25076	16.0
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282.1543	30.0
289.29245	22.0
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293.26218	67.0
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305.23746	17.0
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311.23831	28.0
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313.23422	17.0
315.18661	17.0
315.23557	18.0
318.29666	25.0
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330.17978	28.0
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336.29282	45.0
337.29028	27.0
347.28934	25.0
349.31238	25.0
356.30356	20.0
361.27982	15.0
361.3009	26.0
364.29901	22.0
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380.75729	28.0
383.28989	21.0
387.32257	16.0
388.28421	44.0
389.24582	16.0
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389.34018	21.0
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399.35922	22.0
403.34348	24.0
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411.33047	19.0
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423.3735	24.0
425.33517	15.0
427.34021	13.0
427.37405	22.0
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433.51642	18.0
436.37711	12.0
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476.2706	15.0
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476.46591	17.0
485.43488	17.0
489.41687	17.0
498.29321	19.0
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507.35751	33.0
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526.46356	20.0
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587.34271	17.0
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587.62555	25.0
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588.25586	19.0
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588.63593	32.0
589.31104	29.0
589.44031	101.0
589.51984	392.0
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590.05908	114.0
590.33954	26.0
590.40356	211.0
590.52563	188.0
590.72919	64.0
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591.38647	34.0
591.42181	29.0
591.48877	24.0
591.52826	59.0
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592.41504	47.0
592.5116	17.0
592.55359	13.0
592.64136	14.0
593.20514	13.0
593.40552	58.0
593.48578	168.0
594.4364	26.0
594.48199	30.0
594.52643	18.0
596.35223	19.0
598.39667	17.0
605.2027	18.0
622.40509	16.0
669.4422	18.0
778.0354	24.0
858.31183	21.0
873.60516	29.0
951.7561	19.0
1394.60437	26.0
1724.21277	19.0
1725.03796	14.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009JBE
PEPMASS=589.518097
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=37.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 154.2076; sirius atomic difference: 12C, 26H, -1O; buddy atomic difference: 12C, 26H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009JBE
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JBE
SCANS=3781
ADDUCT=[M+H]+
EXACTMASS=588.51079661
FORMULA=N/A
SPLASH=splash10-000i-0222190000-49ac7da969a262a92950
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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79.05486	25.0
95.08464	85.0
98.10015	34.0
98.99409	38.0
103.03918	26.0
109.10233	27.0
111.11396	20.0
120.08778	19.0
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133.10396	27.0
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137.08893	21.0
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143.104	25.0
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149.09247	18.0
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159.11649	24.0
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551.52679	16.0
568.50116	46.0
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571.4267	27.0
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574.53357	49.0
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585.45618	27.0
586.48676	123.0
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589.38556	24.0
589.43658	61.0
589.51764	645.0
590.39404	20.0
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590.52734	288.0
591.328	15.0
591.49194	68.0
592.5141	34.0
592.54645	25.0
592.59467	30.0
593.48944	62.0
593.57178	13.0
594.48627	47.0
594.87848	15.0
597.96521	11.0
862.81793	32.0
904.44861	23.0
955.33362	33.0
965.31482	25.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009JBF
PEPMASS=589.518869
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=37.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 154.2084; sirius atomic difference: 12C, 26H, -1O; buddy atomic difference: 12C, 26H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009JBF
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JBF
SCANS=3782
ADDUCT=[M+H]+
EXACTMASS=588.5115686400001
FORMULA=N/A
SPLASH=splash10-000i-0222190000-51e9782e0a74f6ec2424
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
81.0726	15.0
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591.41217	65.0
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617.38379	22.0
991.0329	27.0
997.8858	13.0
1356.25403	13.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009JBG
PEPMASS=589.519228
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=37.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 154.2087; sirius atomic difference: 12C, 26H, -1O; buddy atomic difference: 12C, 26H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009JBG
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JBG
SCANS=3783
ADDUCT=[M+H]+
EXACTMASS=588.51192837
FORMULA=N/A
SPLASH=splash10-000l-0111090000-b65a3a9bc37ed247eee2
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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123.11488	25.0
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591.42578	71.0
591.47083	484.0
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592.19299	19.0
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593.466	56.0
594.4549	22.0
594.51758	17.0
594.62769	13.0
976.43524	26.0
1376.6095	28.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009JBH
PEPMASS=589.521422
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=37.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 154.2109; buddy atomic difference: 12C, 26H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009JBH
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JBH
SCANS=3784
ADDUCT=[M+H]+
EXACTMASS=588.51412209
FORMULA=N/A
SPLASH=splash10-000i-0212190000-28eaf5354c496ede1af7
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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872.62024	45.0
875.03278	20.0
875.62518	26.0
891.78723	26.0
1724.21863	18.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009JBI
PEPMASS=589.899673
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=37.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 154.5892) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009JBI
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JBI
SCANS=3785
ADDUCT=[M+H]+
EXACTMASS=588.89237274
FORMULA=N/A
SPLASH=splash10-0006-0222290000-5e0d6f77d5c1d4b7aa40
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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1971.48022	100.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009JBJ
PEPMASS=590.318481
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 155.008) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009JBJ
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JBJ
SCANS=3786
ADDUCT=[M+H]+
EXACTMASS=589.311181445313
FORMULA=N/A
SPLASH=splash10-008c-0011492211-f2ee64474502dbc3d71e
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
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372.14697	48.2
373.2504	82.6
374.31244	42.4
375.22522	118.6
376.2558	165.0
377.28552	15.6
378.13449	60.1
379.29282	100.2
380.33929	33.3
381.50412	143.5
382.46228	49.7
383.30255	42.1
384.37119	35.2
385.48621	127.4
386.39612	36.1
387.36261	40.5
388.44012	112.7
389.41864	133.2
390.36884	59.9
391.21967	536.7
392.46912	142.5
393.39813	77.8
394.25726	47.9
395.27209	68.4
396.53934	30.8
397.29053	94.3
398.39984	89.6
399.3309	274.0
400.32181	119.0
401.33496	177.4
402.36868	129.9
403.37115	96.2
404.30054	70.0
405.38873	99.0
406.30084	74.6
407.34723	71.9
409.07416	138.2
410.42462	134.2
411.36877	59.8
412.28735	18.0
413.27271	69.6
414.25446	55.1
415.38934	153.9
416.18091	89.9
417.35217	308.4
418.34613	87.2
419.42084	100.7
420.34387	22.8
421.34967	70.7
422.29553	115.6
423.31775	62.6
424.97174	202.9
426.07538	124.5
427.29321	229.1
428.30463	216.3
429.30591	196.3
430.36566	190.6
431.31158	76.5
432.32141	138.5
433.42535	159.2
434.45105	128.0
435.31964	156.7
436.01929	17.0
437.27197	66.7
438.55884	110.2
439.40106	42.3
440.35016	21.4
441.58264	72.8
442.34637	51.2
443.33221	174.3
444.29169	256.9
445.53253	115.3
446.57281	125.0
447.41254	235.8
448.33447	123.5
449.39587	61.7
450.47247	65.6
451.36829	36.4
452.573	83.9
453.39044	53.3
454.44928	207.4
455.57404	67.7
456.29352	198.1
457.33582	144.6
458.50928	208.1
459.25201	233.9
460.23151	173.1
461.32092	286.7
462.28717	1078.1
463.31824	210.4
464.25836	146.6
465.69098	107.1
467.02264	151.1
468.11432	127.5
469.15387	45.3
470.1394	82.5
471.73938	178.2
472.39069	131.0
473.10559	105.9
474.34973	622.0
475.30835	734.7
476.26282	392.9
477.32684	327.2
478.32239	116.2
479.6601	67.5
480.50537	63.7
481.36005	50.7
482.49341	148.3
483.38232	119.8
484.35486	166.0
485.53589	135.5
486.49921	124.6
487.37811	73.4
488.33331	451.1
489.33167	352.1
490.29767	1530.9
491.4093	392.6
492.52625	1279.2
493.33923	200.2
494.34406	181.5
495.31183	56.1
496.33527	90.3
497.1778	137.3
498.27478	67.8
499.32953	112.4
500.56781	153.5
501.31256	294.5
502.17682	120.1
503.19617	326.5
504.39392	178.6
505.30029	308.3
506.3847	104.9
507.59235	134.8
509.53674	145.6
510.26703	225.1
511.02692	213.8
512.48126	163.7
513.30603	114.5
514.23816	174.8
515.48572	167.0
516.69324	323.7
517.45026	196.5
518.55634	253.6
519.3786	170.2
520.5777	96.3
521.43225	40.3
522.30469	104.1
523.45636	171.2
524.55609	192.2
525.44708	324.7
526.37036	191.8
527.33344	146.8
528.4751	130.1
529.44885	142.1
530.41199	426.3
531.56628	342.2
532.58539	301.6
533.68555	300.0
534.46069	156.5
535.65222	160.0
536.42377	249.5
537.31073	418.1
538.17957	161.4
539.34943	193.1
540.1499	204.9
541.23969	474.3
542.17822	617.7
543.6098	496.6
544.51227	342.1
545.28033	498.7
546.30542	318.0
547.43475	367.6
548.45325	96.4
549.5274	158.8
550.49402	156.4
551.29742	114.1
552.3208	170.9
553.27594	222.2
554.39764	685.7
555.33588	313.8
556.24371	202.4
557.41351	316.4
558.53076	316.3
559.51257	536.8
560.50299	441.3
561.38959	332.6
562.38489	832.4
563.32465	603.1
564.38544	298.9
565.39056	217.9
566.50879	219.7
567.54706	943.5
568.57928	888.2
569.59149	254.1
570.47028	189.8
571.4325	2470.7
572.41461	3453.6
573.47595	1545.3
574.56604	604.6
575.56537	811.6
576.65717	337.6
577.69965	619.9
578.89563	956.0
580.27655	2861.5
581.15094	2971.7
581.97717	2190.6
583.0022	69.8
584.18628	28.5
585.54584	16.7
587.28357	24.1
589.69299	89.0
590.95508	30.9
592.86908	4.2
593.96265	18.7
595.33777	48.5
596.57318	15.7
597.53625	15.2
598.55249	16.7
599.40063	26.9
600.32385	153.8
601.63507	42.6
603.40106	404.2
604.49872	67.0
605.51379	71.7
606.49707	168.9
607.28467	8.2
608.31696	50.7
609.66864	111.1
610.35693	29.3
611.3017	34.1
612.4314	80.8
613.47034	54.0
614.50043	120.2
615.45551	128.1
616.19281	193.3
617.31671	194.3
618.50092	232.5
619.49249	361.9
620.45325	154.0
621.43219	42.9
622.23456	184.0
623.39972	124.4
624.46265	60.2
625.39001	198.8
626.25781	54.1
627.32996	46.8
629.27411	31.7
630.45459	120.4
631.50183	95.1
632.453	28.1
633.46521	49.7
634.64728	150.9
635.48907	194.6
636.4303	79.2
637.33191	383.7
638.52014	82.5
639.52881	276.3
640.50195	115.3
641.62177	106.2
642.26349	11.1
643.89563	495.7
644.55469	50.6
645.34442	28.9
646.44879	4.6
647.45123	14.0
648.69183	156.2
649.45544	63.4
650.6825	135.2
651.54645	142.5
652.54657	74.4
653.49194	36.5
655.0365	200.0
656.75537	78.7
657.72144	6.8
658.5484	17.5
659.47601	35.7
660.48889	28.8
662.55908	70.3
663.69098	26.7
664.54285	164.3
665.41431	59.3
666.50824	32.5
667.45404	26.2
668.31274	48.8
669.21899	79.9
670.45538	8.0
671.57477	36.5
672.43073	173.2
673.41083	115.0
674.37427	203.7
675.44543	86.7
676.77362	112.1
677.41296	9.9
678.39679	23.7
679.35638	15.0
680.53394	58.7
681.401	34.0
682.55573	82.7
683.492	9.4
684.35406	46.0
685.31982	38.3
686.35431	106.3
687.36835	339.1
688.33807	208.2
690.46979	2417.2
691.5022	642.1
692.56494	65.1
693.47168	30.6
694.56891	29.7
695.57318	72.1
696.44922	28.6
697.45062	376.8
698.29767	119.9
699.23285	199.6
700.37598	42.2
701.39453	69.7
702.78229	35.4
703.53094	45.8
704.51965	422.6
705.45715	293.7
706.45898	504.3
707.23914	78.9
708.05804	590.9
708.84436	24.4
709.56207	21.4
710.57806	25.3
711.47748	52.9
712.65723	89.6
713.45123	11.0
714.43445	55.8
715.68127	52.6
716.61267	171.3
717.45996	49.9
718.8009	98.2
719.51129	257.3
720.54987	5.7
721.47949	34.6
722.56622	62.5
723.7558	149.3
724.64319	70.9
725.53552	56.7
727.39856	3.6
728.83557	94.3
729.61047	2.1
730.47137	31.4
731.44934	199.8
732.72308	147.8
733.54401	31.1
734.52008	49.4
735.61389	85.5
736.48236	82.9
737.81537	53.2
738.60187	23.6
739.53149	41.7
740.54083	23.2
741.52667	16.7
742.70508	41.4
743.63025	26.1
744.86469	57.6
745.66742	10.1
746.70764	111.2
747.73999	84.6
748.53381	84.1
749.3974	89.1
750.52716	419.6
751.5387	239.8
752.58044	211.5
753.47876	117.2
754.63098	107.5
755.55273	174.4
757.52655	31.9
758.52472	61.6
759.54932	40.5
760.3653	90.2
761.04156	74.1
761.74957	81.8
762.44214	301.1
763.44586	224.7
764.50983	1669.6
765.70911	101.3
766.55969	60.0
767.69885	43.3
768.50226	36.1
769.37231	155.7
770.21356	181.7
771.44659	38.0
772.62091	69.9
773.73938	65.9
774.48688	25.2
775.57745	58.2
776.62469	57.1
777.35596	22.2
779.61871	22.1
780.57513	39.0
782.35687	22.7
783.4458	92.2
784.56567	77.9
785.6889	52.2
786.78949	10.5
787.71008	4.2
788.62372	91.5
789.64124	263.4
790.46399	220.8
791.22699	95.3
792.34265	56.3
793.49762	83.5
794.58978	43.8
795.526	39.1
796.54681	22.9
797.55042	82.5
798.6084	105.1
799.49152	35.9
800.63037	38.6
801.73743	58.5
802.65881	105.9
803.57489	75.6
804.52203	86.9
805.49957	198.1
806.44232	5.1
807.66907	55.4
809.52716	137.9
810.59564	361.2
811.6308	64.0
812.55475	84.5
815.69366	111.4
816.56531	15.3
817.63324	101.2
818.41925	83.4
819.53973	475.4
820.61151	170.8
821.58636	33.4
822.54419	89.2
823.43842	66.9
824.58405	68.2
825.54138	22.2
827.19373	156.6
828.20929	211.3
829.38519	274.1
830.51855	16.1
831.45087	89.3
832.64978	63.0
833.43085	281.9
834.25629	553.4
835.47467	34.3
836.63983	96.1
837.58435	135.8
840.53363	148.4
841.64624	10.8
842.57465	39.2
844.22211	56.0
845.69727	126.1
846.47577	23.0
847.85297	30.1
849.56799	8.3
850.79761	19.2
851.76154	9.9
852.52264	45.9
853.61646	25.1
854.44916	15.6
855.7981	13.6
856.65979	18.4
857.63202	32.4
859.55084	29.1
860.91046	18.7
861.67047	26.0
862.62976	31.8
863.5741	38.3
864.8996	13.5
865.68628	29.8
866.55548	15.1
867.56555	25.4
868.73578	50.0
869.57715	24.9
870.58502	7.6
871.547	15.4
873.02429	4.1
873.82062	31.2
874.60327	11.8
875.69855	59.5
876.58441	37.0
877.59686	37.1
878.61353	26.1
879.3562	3.9
880.17004	21.1
881.60834	33.2
882.63507	10.2
883.57135	24.9
885.40173	45.4
886.59796	349.5
887.67114	205.6
888.68237	122.1
889.57062	43.7
890.54297	24.8
891.52832	35.6
892.67993	18.9
893.51965	40.3
894.65717	13.3
895.80255	56.4
896.617	43.3
897.55902	38.1
898.53943	9.8
899.58008	23.6
900.99847	82.5
901.7832	37.9
902.66064	29.0
903.62988	76.3
904.71887	90.3
905.64783	125.2
906.68872	56.4
907.66974	54.7
908.61835	15.7
909.62018	53.8
913.80206	44.8
915.02856	24.1
916.52191	43.3
917.63519	100.7
918.43042	48.6
919.56409	54.6
920.68646	31.7
921.60095	28.6
922.56482	75.5
923.61292	197.2
924.76495	178.6
925.69867	434.9
926.68683	187.9
927.66241	196.5
928.62097	43.8
929.29407	6.9
930.89545	76.4
932.46686	986.5
933.48865	299.9
934.58917	219.0
935.65137	43.5
936.57257	76.4
937.63721	11.2
938.64252	42.7
939.47845	16.4
940.23145	8.8
942.43311	143.4
944.45233	6.2
945.60687	10.3
946.63525	63.5
947.56494	28.4
948.66217	33.8
949.60211	67.0
950.62482	18.1
951.59277	67.8
952.54144	39.8
953.53137	61.7
954.55908	24.7
955.39948	11.7
957.10284	19.0
957.80579	13.7
958.5929	29.0
959.49011	28.1
960.66101	48.5
961.57086	73.7
962.6308	18.9
963.62524	64.7
964.62781	42.1
965.58923	62.2
966.50696	86.3
967.70154	150.5
968.77594	64.4
969.68323	34.7
970.49078	24.2
971.56842	11.3
972.77002	9.2
973.70117	11.5
974.46436	5.8
975.90656	5.7
976.76782	13.3
977.55042	28.8
978.74188	75.4
979.64709	45.2
980.62958	133.6
981.82922	22.8
982.82654	7.9
983.64624	108.5
984.72418	62.0
985.95978	8.1
987.87946	50.2
988.77869	32.7
989.78973	85.0
990.55322	12.8
992.57709	18.5
993.64252	7.0
994.56622	8.0
995.49811	3.6
997.54834	17.7
998.52148	11.0
1003.72668	42.8
1004.61774	35.7
1005.57434	82.6
1006.55798	310.4
1007.61487	184.4
1008.68713	38.6
1009.6828	96.7
1010.59888	16.5
1012.12897	26.5
1013.57825	9.8
1014.65234	18.3
1015.56946	54.4
1016.81165	43.8
1018.57941	6.2
1019.6272	16.1
1020.83435	14.0
1021.7171	8.4
1023.75543	23.6
1024.61902	114.1
1025.55347	50.6
1027.68787	17.7
1028.73547	13.6
1030.67664	23.5
1031.80762	78.1
1033.42932	347.8
1034.58276	237.9
1035.84863	48.4
1041.79675	58.3
1042.776	8.0
1046.54065	8.7
1047.85754	11.8
1048.71045	48.3
1049.73657	14.2
1050.354	29.7
1055.33521	7.8
1060.71704	11.2
1064.57678	24.8
1065.61694	15.8
1066.44531	18.1
1067.66699	73.0
1070.72363	4.5
1072.60315	26.2
1073.84436	41.7
1077.59583	5.1
1080.71558	47.4
1081.672	70.2
1082.86096	18.7
1090.7196	15.7
1092.90637	5.3
1094.20752	6.8
1095.33215	8.1
1097.71289	3.8
1104.79004	4.2
1108.68018	6.3
1113.13232	9.8
1114.78564	8.5
1115.64343	7.9
1127.70825	24.6
1132.38159	8.7
1139.84668	11.6
1142.8418	30.8
1151.71179	9.6
1156.92017	10.2
1157.55566	5.9
1158.73181	45.4
1159.75806	8.9
1169.77002	8.9
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009JBK
PEPMASS=590.475569
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=37.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 155.1651; buddy atomic difference: 10C, 21H, 1N) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009JBK
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JBK
SCANS=3787
ADDUCT=[M+H]+
EXACTMASS=589.4682688
FORMULA=N/A
SPLASH=splash10-000f-0111190000-347b221c5eabf74a1d9f
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
95.0835	33.0
111.07876	24.0
133.09729	32.0
143.08752	38.0
145.09389	12.0
149.09256	16.0
155.26125	12.0
157.11359	20.0
163.15231	20.0
171.1116	29.0
175.14075	17.0
177.15231	33.0
178.12108	24.0
184.02415	30.0
187.13701	11.0
189.13052	34.0
193.09769	22.0
194.16179	33.0
195.09236	20.0
199.14986	24.0
201.16328	16.0
203.17807	48.0
212.05031	19.0
215.17606	43.0
230.20462	32.0
245.21014	20.0
249.1769	14.0
251.66443	24.0
253.11589	20.0
253.95798	24.0
263.24759	17.0
266.27307	17.0
267.12936	24.0
277.198	24.0
285.22113	13.0
289.2467	21.0
306.25583	41.0
317.16629	24.0
329.27896	23.0
334.24432	32.0
335.28406	14.0
335.30179	16.0
337.22321	15.0
347.29697	31.0
348.27692	24.0
349.23917	15.0
360.2988	19.0
361.30429	17.0
366.89041	12.0
383.37103	16.0
388.53107	14.0
389.33649	48.0
390.3428	20.0
391.11835	13.0
391.32483	20.0
394.31915	17.0
403.36407	16.0
404.36334	18.0
405.32794	18.0
405.37158	32.0
407.32129	16.0
411.33896	17.0
420.38574	18.0
432.38553	23.0
454.40958	14.0
458.39737	42.0
461.36267	34.0
472.36435	20.0
473.4053	18.0
487.3877	23.0
488.37286	18.0
489.39096	41.0
490.38165	22.0
503.25754	18.0
512.28192	17.0
528.16504	31.0
543.42181	14.0
543.51447	15.0
567.06177	26.0
569.45544	20.0
569.48639	21.0
570.51978	33.0
571.49414	20.0
587.36823	27.0
587.50366	571.0
588.43549	45.0
588.51062	241.0
588.55792	63.0
589.36511	32.0
589.42914	18.0
589.46674	34.0
589.51758	86.0
590.40997	97.0
590.47363	1013.0
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594.71576	24.0
613.19287	13.0
890.3905	18.0
933.45367	18.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009JBL
PEPMASS=591.318128
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=37.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 156.0076) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009JBL
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JBL
SCANS=3788
ADDUCT=[M+H]+
EXACTMASS=590.31082809
FORMULA=N/A
SPLASH=splash10-014l-1797682321-4572a234ff53f789aa88
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
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MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
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SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
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DATACOLLECTOR=helenamrusso
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INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
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ADDUCT=[M+H]+
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601.09302	13.6
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009JBN
PEPMASS=591.459995
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=37.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 156.1495; sirius atomic difference: 10C, 20H, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009JBN
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JBN
SCANS=3790
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MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Bruker
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009JBO
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=37.0
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
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SPECTRUMID=GNPS2LIB00000009JBO
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JBO
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009JBP
PEPMASS=591.460979
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=37.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 156.1505; sirius atomic difference: 10C, 20H, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009JBP
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JBP
SCANS=3792
ADDUCT=[M+H]+
EXACTMASS=590.45367907
FORMULA=N/A
SPLASH=splash10-0006-0122290000-29b449371880e8c793be
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009JBQ
PEPMASS=591.465515
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 156.155) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009JBQ
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JBQ
SCANS=3793
ADDUCT=[M+H]+
EXACTMASS=590.458215136719
FORMULA=N/A
SPLASH=splash10-006x-0001190000-cdc93d3a502b17aa13cc
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap Velos
IONIZATION=ESI
CHROMATOGRAPHY=LC
149.15475	7.3
159.08987	9.3
181.08557	9.0
194.1825	26.7
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205.15451	38.4
207.41809	4.7
211.07822	52.1
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225.17406	34.1
238.90152	42.2
244.14246	7.0
245.16602	20.3
247.2731	36.0
253.03381	51.7
255.11743	50.8
257.0239	8.7
261.22058	10.1
269.16959	15.5
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275.21155	41.4
277.104	37.2
279.04388	15.5
285.37988	19.1
287.39197	19.6
295.22552	79.4
299.11447	6.5
300.19199	11.9
304.18222	6.8
309.28659	73.4
310.41162	11.9
311.17731	41.1
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313.16855	30.7
314.07657	6.0
315.13089	8.7
319.01086	26.6
323.20038	16.7
325.36142	15.5
327.49747	13.6
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331.00497	10.5
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345.11066	29.3
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351.35251	6.4
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361.32193	27.4
363.09326	17.2
366.08035	27.3
367.23447	40.7
369.21744	13.7
371.27527	56.3
373.19809	75.6
379.09216	16.9
385.16492	103.9
387.11438	22.1
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393.24667	49.5
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479.27344	7.1
483.4054	14.1
485.16376	15.7
486.94547	80.9
488.53976	64.6
491.35593	57.1
492.94629	18.1
495.29749	7.9
496.6084	10.3
497.35983	8.8
499.66885	45.7
501.43918	14.7
503.16663	81.8
506.13785	38.0
507.11868	21.9
509.03168	17.8
513.58344	14.5
515.02802	9.2
515.66718	41.2
516.57104	16.6
517.40576	117.4
519.43866	48.9
523.23138	9.9
525.92596	20.5
529.20929	30.2
529.93219	18.7
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532.5968	109.3
533.401	251.0
535.51599	44.0
538.21735	41.2
539.50189	41.6
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543.35779	16.8
545.58276	23.4
547.33588	28.2
548.35162	13.7
549.4458	28.8
550.90991	19.2
555.44702	68.0
556.51404	36.7
558.88666	75.4
561.22192	41.9
562.89801	39.9
563.56854	9.8
571.59875	20.3
573.34875	1226.4
574.50128	642.9
576.44049	95.1
590.48901	1294.8
591.41992	1250.7
592.50116	113.5
602.26117	9.8
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009JBR
PEPMASS=591.497698
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=36.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 156.1872; buddy atomic difference: 11C, 24H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009JBR
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JBR
SCANS=3794
ADDUCT=[M+H]+
EXACTMASS=590.4903978
FORMULA=N/A
SPLASH=splash10-03dr-1879040000-80a3716ab420c1591a5d
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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595.3407	181.0
595.3761	158.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009JBS
PEPMASS=591.538768
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=37.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 156.2283; sirius atomic difference: 12C, 28H, -1O; buddy atomic difference: 12C, 28H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009JBS
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JBS
SCANS=3795
ADDUCT=[M+H]+
EXACTMASS=590.53146841
FORMULA=N/A
SPLASH=splash10-0079-0211190000-0bacc2b7b39b72ccbadf
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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594.52423	45.0
594.58295	53.0
595.51801	67.0
595.59033	17.0
786.04327	11.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009JBT
PEPMASS=592.3263
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 157.0158) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009JBT
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JBT
SCANS=3796
ADDUCT=[M+H]+
EXACTMASS=591.31900003
FORMULA=N/A
SPLASH=splash10-0kai-1849620000-8aa590cb93ab57cc70a6
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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730.08136	144.0
813.30444	128.0
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1911.17358	220.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009JBU
PEPMASS=593.158997
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 157.8485) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009JBU
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JBU
SCANS=3797
ADDUCT=[M+H]+
EXACTMASS=592.151696582031
FORMULA=N/A
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MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap Velos
IONIZATION=ESI
CHROMATOGRAPHY=LC
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153.23471	13.2
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162.18239	26.3
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164.22408	10.3
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167.4668	21.0
168.08824	31.1
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171.16855	10.5
173.17175	21.8
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184.17993	7.3
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186.10397	10.8
187.05402	20.4
189.0675	18.7
191.10001	9.3
192.29735	14.1
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199.08049	22.1
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207.29434	63.5
208.25101	8.7
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592.39459	2548.9
593.36639	2747.6
594.35168	29.3
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009JBV
PEPMASS=593.475763
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=37.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 158.1653) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009JBV
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JBV
SCANS=3798
ADDUCT=[M+H]+
EXACTMASS=592.468463
FORMULA=N/A
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MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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125.06033	27.0
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881.17651	43.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009JBW
PEPMASS=593.477478
CHARGE=1
MSLEVEL=2
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COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 158.167; sirius atomic difference: 10C, 22H, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009JBW
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JBW
SCANS=3799
ADDUCT=[M+H]+
EXACTMASS=592.470178027344
FORMULA=N/A
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MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
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135.28641	20.0
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137.17456	15.9
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139.11162	602.4
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186.89888	75.1
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191.17593	35.0
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194.16489	224.0
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195.13626	171.9
195.76152	9.0
196.14114	88.0
197.13232	126.1
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203.17903	89.9
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238.19145	67.0
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249.18782	255.8
249.22861	164.1
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314.46381	48.2
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558.14014	12.2
558.18835	22.3
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558.995	10.1
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561.40033	65.4
562.39502	41.2
571.14215	104.3
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575.46619	1819.8
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576.46967	395.7
576.58411	17.2
576.96228	12.0
577.0376	57.5
577.09601	12.0
577.27979	37.1
577.48834	40.7
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593.30066	30.5
593.36011	74.3
593.47186	632.6
593.57739	67.4
593.62848	9.1
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593.82336	24.2
594.18823	82.2
594.24713	22.4
594.41772	49.7
862.84283	109.5
910.87	65.7
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009JBX
PEPMASS=593.478095
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=37.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 158.1676; sirius atomic difference: 10C, 22H, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009JBX
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JBX
SCANS=3800
ADDUCT=[M+H]+
EXACTMASS=592.47079481
FORMULA=N/A
SPLASH=splash10-004l-0343390000-37e44dbe0a85743119b4
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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657.34778	26.0
830.48505	20.0
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992.7547	35.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009JBY
PEPMASS=593.478051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=37.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 158.1676; sirius atomic difference: 10C, 22H, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009JBY
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JBY
SCANS=3801
ADDUCT=[M+H]+
EXACTMASS=592.47075106
FORMULA=N/A
SPLASH=splash10-004l-0443490000-dfde8dcce7c9a88ec56c
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009JBZ
PEPMASS=593.478794
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=37.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 158.1683; sirius atomic difference: 10C, 22H, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009JBZ
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JBZ
SCANS=3802
ADDUCT=[M+H]+
EXACTMASS=592.47149368
FORMULA=N/A
SPLASH=splash10-002f-0222390000-7579da4aba58bd11de7b
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009JC0
PEPMASS=593.47924
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 158.1687; sirius atomic difference: 10C, 22H, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009JC0
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JC0
SCANS=3803
ADDUCT=[M+H]+
EXACTMASS=592.47194041748
FORMULA=N/A
SPLASH=splash10-056u-3774490000-0f32db85518d7b885cc6
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
40.39404	17.3
43.01779	171.0
43.05453	764.8
43.24263	35.1
46.06497	1185.2
55.05439	439.7
55.08823	10.1
57.03263	5.4
57.06918	420.1
58.07287	192.5
60.04301	73.5
62.31406	26.1
65.03732	74.8
65.4575	14.1
67.0545	980.4
67.3219	50.0
68.0575	81.0
69.06982	1399.7
71.04771	131.5
71.08574	448.7
73.06396	112.3
74.09638	769.5
77.03992	106.0
79.0547	184.5
81.06998	1369.0
81.1747	48.7
81.22478	16.1
81.41294	9.1
81.43178	21.0
81.46314	32.3
82.07342	113.1
83.08546	2212.9
83.13525	17.1
83.34472	42.2
85.02926	52.1
85.06516	365.6
85.09995	334.8
85.60104	28.2
85.61391	22.1
89.40028	20.1
91.05342	179.8
91.32753	53.0
91.69011	17.0
93.07045	528.2
93.11044	12.3
95.04699	80.1
95.08546	2077.2
95.13168	16.0
95.17576	24.1
95.30473	26.6
96.08602	79.1
97.06609	760.6
97.10114	1590.0
97.13721	11.2
97.4521	12.2
98.10349	89.4
98.59381	16.9
99.04247	148.7
99.08009	216.3
100.11136	218.9
100.14657	10.2
100.24219	37.0
104.1071	244.8
105.06811	450.8
105.44356	16.0
107.04942	201.3
107.08592	402.1
107.117	18.5
107.17181	26.9
109.10181	1034.3
109.29225	19.3
109.43864	59.9
109.69209	22.5
110.10422	73.0
111.07854	157.1
111.11803	731.1
111.31808	30.2
112.08431	92.7
112.91891	43.8
113.06178	194.9
113.09531	778.8
113.13506	19.2
114.10067	16.0
115.3989	36.1
117.06983	71.9
117.96072	25.3
119.08551	512.1
121.0634	110.4
121.09999	966.1
121.41851	13.1
123.0771	171.3
123.11577	686.9
123.23389	13.3
123.27299	17.1
123.84215	34.9
125.05833	141.4
125.09529	1209.7
125.13121	568.8
125.1722	23.0
125.70278	62.0
126.13153	98.9
127.07211	138.9
127.10993	130.3
127.54105	9.0
129.08859	20.0
130.96222	109.8
131.08591	162.9
133.09952	546.7
133.13478	8.0
133.26865	29.8
133.55611	31.3
135.07512	118.1
135.11635	928.4
137.09554	442.8
137.13293	999.7
137.17769	22.0
137.25081	20.3
139.0708	151.2
139.11079	988.1
140.9001	38.2
141.0887	247.9
141.1275	508.1
142.02843	102.4
142.0927	82.1
143.06877	77.7
143.10597	164.6
145.10074	253.3
147.11339	252.7
148.11559	40.1
149.09656	294.1
149.13164	1032.5
149.18829	18.3
151.07616	89.7
151.11145	775.0
151.14812	612.9
151.36743	44.7
151.98824	54.4
152.42152	39.8
152.96082	15.6
153.091	323.7
153.12509	623.3
153.18239	10.0
155.06851	79.0
155.10646	3873.6
155.15494	60.8
155.17909	6.0
155.30682	16.0
155.35452	27.8
155.63638	18.3
156.3313	30.0
157.08545	637.6
157.12128	213.9
158.12404	112.6
159.11623	183.1
159.3958	29.6
160.12022	128.2
161.13383	648.0
161.16867	35.0
161.20816	27.2
162.12596	95.7
162.72176	23.4
163.14679	839.1
163.44119	11.0
163.459	25.8
165.12418	558.7
165.16379	534.6
165.90561	7.6
166.12418	97.1
167.03613	19.2
167.10486	426.4
167.14392	193.0
167.18108	103.3
167.23375	40.8
169.08212	101.1
169.12082	340.9
171.10066	1179.1
171.136	123.6
171.30087	18.0
171.3427	19.6
171.64246	103.0
171.67422	8.0
172.10645	127.5
173.09764	28.8
173.13268	1220.7
173.18076	45.1
173.46048	52.7
173.76701	22.1
174.00111	20.2
174.13339	25.9
174.74944	66.3
175.1049	90.7
175.14711	1156.4
175.19992	14.0
177.12518	102.3
177.16438	81.5
178.1304	63.6
179.10204	41.2
179.14401	853.2
179.47684	20.0
179.96881	21.9
181.11711	271.0
181.15617	121.7
181.31947	19.6
183.11708	75.5
183.13998	47.4
184.07439	714.2
184.12573	11.3
184.38071	39.0
185.07076	120.2
185.11765	1002.6
185.22647	32.0
185.2412	40.3
185.27446	13.6
185.38315	17.2
185.46838	15.0
185.50391	31.5
185.58681	37.0
186.1154	5.4
187.11269	200.7
187.14626	235.0
188.35176	46.0
189.13045	176.7
189.16515	376.6
190.12971	142.5
190.16191	48.2
191.14192	276.3
191.17897	128.8
191.38266	9.0
193.15579	564.6
193.19164	103.2
193.58325	42.2
194.15892	33.0
195.06128	71.2
195.13889	524.5
195.17177	363.0
195.22723	12.1
195.34807	53.4
196.1555	71.0
197.12404	19.4
197.15495	271.1
198.78177	174.8
199.14644	253.0
199.16838	211.5
199.26056	37.4
199.82669	47.5
201.12659	28.2
201.1599	58.0
203.14151	82.0
203.17841	607.2
205.15462	211.7
205.19066	64.7
206.19272	116.3
207.06204	61.0
207.1384	141.9
207.17305	589.1
207.21375	217.1
207.26729	9.0
209.11751	135.4
209.15459	1121.4
209.35477	53.3
209.58727	8.3
211.13242	167.7
211.16672	115.3
211.19585	7.0
213.16034	159.1
213.17982	118.5
213.56256	7.0
215.18179	61.1
216.17946	151.4
217.19632	71.4
218.10466	26.0
219.17422	93.6
219.20673	139.6
220.13858	113.0
220.17618	104.0
220.74025	55.0
221.12666	54.4
221.22424	569.0
221.30428	6.4
221.61067	13.0
222.2262	49.3
223.16357	190.6
227.17812	128.1
227.56097	18.8
227.74107	13.0
227.97122	23.6
229.15475	183.5
229.19803	204.5
230.20322	36.8
231.17702	116.2
231.20929	319.4
233.14738	49.7
233.18376	74.6
233.22377	96.6
233.72331	55.2
235.16927	110.2
235.20374	194.9
235.23772	160.0
236.12421	65.5
237.16177	139.7
238.18524	52.1
238.24731	52.2
241.19067	56.1
242.2003	171.1
243.21031	477.1
244.21855	16.7
245.2267	935.1
245.63878	12.1
246.2272	115.6
246.36423	11.0
247.16251	73.2
247.23868	202.0
248.17403	57.1
249.18353	200.0
249.22519	297.7
249.25314	203.6
249.95502	115.8
250.25128	129.8
250.37407	56.3
250.40897	12.1
251.19653	47.7
251.23456	138.1
252.20245	329.5
252.23685	118.6
253.19197	154.7
253.21257	190.0
255.20712	156.2
259.05093	21.1
259.2012	287.0
259.22971	105.0
261.18613	208.9
261.22299	822.6
261.25433	309.1
261.33966	192.0
261.40091	9.0
261.49634	18.0
261.55273	17.4
261.61606	85.0
263.20349	67.1
263.23834	671.1
264.23929	134.6
265.21716	560.9
265.25305	84.7
265.41821	41.3
265.44931	55.0
265.70602	25.0
265.88297	12.3
265.90491	12.9
266.22446	5.0
267.20853	159.3
267.72464	15.0
269.18973	92.1
269.22372	121.1
271.20914	58.3
271.23785	302.0
271.28912	10.5
273.21777	244.4
274.21826	75.6
275.20294	78.4
275.23557	422.4
275.26999	247.4
275.93481	23.3
275.99152	16.6
276.07599	60.1
276.20105	241.0
276.23593	65.2
277.21619	3670.8
277.75366	11.6
277.80963	24.7
278.0864	58.0
278.19427	48.8
278.21851	185.9
278.43631	14.7
278.78961	39.4
279.05774	55.2
279.18854	85.3
279.23138	5404.5
279.3425	25.0
279.51053	39.5
279.54532	27.3
279.59189	27.3
279.6384	26.2
279.66922	50.1
279.76059	48.0
280.00201	14.0
280.23422	918.9
280.31342	15.0
280.58887	28.3
280.72632	22.1
280.7623	75.4
281.16998	73.0
281.203	259.2
281.2691	18.0
283.23801	46.2
283.26913	40.5
285.22632	62.7
285.25485	14.1
287.2294	44.2
287.27628	219.4
289.00916	36.0
289.2182	379.5
289.24924	153.9
290.25519	101.3
291.23117	707.5
291.26587	99.0
291.37216	14.1
292.68781	35.3
293.21341	1103.1
293.24725	2740.1
293.38303	10.2
293.65677	17.5
293.82892	17.0
293.84723	49.6
293.9357	11.1
294.21671	89.0
294.25183	177.4
295.0946	156.3
295.22684	3189.9
295.53525	20.9
296.22534	72.3
297.17862	55.2
297.24338	327.4
299.10403	39.9
299.16165	101.1
300.12762	48.8
300.23318	27.4
301.18137	38.2
301.25092	547.7
301.31534	17.1
303.22934	108.0
303.54166	76.6
305.24689	1494.0
305.79279	10.2
306.15396	37.2
307.22812	480.5
307.26245	525.8
307.29727	162.1
307.7236	40.3
308.22958	119.3
308.26498	113.6
309.22675	80.2
309.5705	81.5
311.1131	30.7
311.22098	147.1
311.26587	49.0
312.1315	44.7
312.21967	38.4
312.27283	31.1
313.21838	95.4
313.24777	436.8
314.18091	45.8
315.22495	241.3
315.2608	82.0
317.24585	98.1
317.67914	25.1
318.21439	122.3
318.25235	104.9
319.26596	334.5
321.16977	64.6
321.3717	12.0
321.62198	29.1
321.80173	22.2
322.24744	80.8
322.27695	102.6
323.22693	58.4
323.25104	45.6
325.21225	114.0
325.28101	50.0
329.21863	94.2
329.24487	66.7
329.28348	495.0
329.35675	5.0
331.26144	152.5
333.27823	356.9
334.23608	46.5
335.01694	57.0
335.16492	98.3
335.25504	244.3
335.3223	11.1
336.16592	156.3
336.29538	106.6
337.19711	45.7
337.27182	209.0
339.2464	218.5
340.25064	167.6
340.85327	16.2
341.16733	62.4
341.26724	204.6
343.26166	157.3
343.29953	31.9
344.82916	118.3
345.27255	284.3
345.31412	147.0
346.24658	149.5
346.30505	12.3
347.29059	291.0
348.3045	24.6
349.17319	87.2
349.25092	81.0
349.27655	83.1
349.31464	129.1
350.3176	56.2
351.22318	137.3
351.24316	141.1
351.30374	139.7
351.37033	5.0
352.25061	119.4
353.16797	228.0
353.27939	30.0
353.31989	312.6
353.41974	8.2
353.48132	10.2
353.57285	32.0
353.72073	34.1
355.29578	91.2
355.33521	127.3
355.84885	88.3
357.27512	156.0
357.31741	72.4
358.28476	129.1
358.45245	31.2
359.28714	66.1
359.32535	82.7
361.31119	44.0
364.23865	46.0
365.29587	101.9
367.26276	174.7
367.33542	163.3
368.25851	28.0
369.16208	113.4
369.32098	171.3
369.34943	207.3
371.15378	10.0
371.29034	122.0
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373.30557	154.7
373.34619	801.3
373.41556	16.0
373.95245	10.5
374.34952	11.1
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375.32608	290.5
376.00665	20.3
377.34161	113.3
377.41733	7.2
378.19	61.4
378.33899	113.8
379.30081	256.1
379.80594	12.0
380.63885	69.6
381.15518	64.1
381.26532	28.7
381.31012	180.2
383.28528	142.9
383.32922	103.2
383.79019	39.5
385.29504	48.9
385.34222	170.3
385.62976	23.6
387.1745	12.5
387.36227	578.9
387.76987	26.0
388.36166	32.0
389.34262	2388.4
389.61417	22.6
389.67593	17.0
389.77206	21.0
390.29401	19.1
390.34274	187.0
390.54224	9.6
390.98181	46.4
391.32074	158.4
391.35556	726.8
391.42902	8.3
392.276	28.7
392.3457	105.2
392.39203	12.4
393.30896	16.0
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396.29456	11.1
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397.32895	212.5
397.38858	10.2
397.90863	18.2
398.72598	25.5
399.3201	331.0
399.36465	92.7
399.41513	9.2
400.25674	12.1
400.65341	23.0
400.78201	179.3
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401.46918	107.3
401.64246	27.1
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403.28195	39.0
403.35663	2482.3
403.65985	61.2
403.819	13.0
403.92474	60.8
404.24527	9.2
404.31885	141.5
404.35941	155.3
404.83945	21.4
404.99841	65.8
405.37189	779.3
405.45325	6.6
407.24628	128.6
407.32376	84.6
407.35196	185.0
409.24457	21.2
409.31357	258.8
411.3237	486.4
412.32886	59.6
413.34039	1107.1
413.40912	43.7
414.35556	75.1
415.03305	104.7
415.36261	228.1
417.33905	365.6
417.3703	375.9
417.48367	13.0
417.66611	34.6
418.06653	16.1
418.16772	69.4
418.34842	401.0
419.34805	395.2
419.38437	345.0
419.4404	18.7
419.87469	36.0
420.35101	171.3
420.38474	247.8
421.28662	7.0
421.36475	642.9
421.92639	37.6
423.09442	36.4
423.32623	376.1
423.39261	10.2
425.34845	142.3
426.33679	95.1
427.30899	102.9
427.35956	359.4
427.4834	22.6
428.36084	144.1
429.33273	222.0
429.36841	158.9
429.45523	6.0
430.33591	18.9
431.30984	10.1
431.35602	348.8
431.99625	11.0
432.31381	58.5
432.36478	59.1
433.27161	32.8
433.32733	827.0
433.4129	30.4
433.96481	16.1
434.29776	47.2
434.32831	60.6
434.47217	16.0
434.65295	33.3
435.34781	1571.4
436.33725	33.2
436.57635	22.0
436.85977	30.1
437.35056	55.2
437.71063	45.1
439.36313	144.9
441.37231	339.5
443.34756	389.2
444.97238	13.2
445.33066	261.0
445.36621	552.6
445.75278	103.4
446.33487	157.9
446.3765	90.1
447.34552	540.0
448.35272	253.5
449.32166	190.1
449.36411	507.2
449.44547	7.6
450.05359	21.9
450.32089	56.1
450.36343	191.2
450.4473	7.3
451.33917	133.2
455.34616	46.7
455.39224	165.3
455.49722	28.6
457.37003	163.5
459.34134	261.7
459.3804	417.0
461.29898	110.5
461.36108	985.0
461.8187	10.7
461.85489	36.8
462.36496	210.6
463.19339	45.2
463.26495	124.6
463.35852	675.4
463.66718	17.0
463.92841	95.5
464.38718	53.3
465.36081	65.7
466.36868	13.1
467.38593	21.5
473.26163	29.6
473.35312	63.1
474.34714	70.4
474.63214	9.2
475.38034	861.2
475.79868	55.6
476.38132	247.4
477.34406	73.5
477.375	95.4
477.40433	94.9
479.38666	24.3
482.20041	51.0
483.73889	75.0
484.0643	95.8
485.39001	49.3
487.36969	61.4
488.12137	28.0
488.35672	36.8
488.97275	19.3
489.39557	85.7
489.6131	61.6
491.2934	117.9
491.36307	142.2
491.44336	5.0
492.24487	57.3
493.40295	123.1
493.43854	113.6
493.49924	25.1
493.86252	14.7
494.35797	92.7
494.42783	91.1
495.40833	119.9
496.23767	12.5
496.37787	51.8
499.36899	86.9
501.38757	49.3
503.43106	158.9
503.51489	9.1
504.42874	104.1
511.44415	214.8
511.50574	7.1
511.82037	19.2
512.45605	122.9
512.74915	14.0
512.91144	17.7
515.11426	16.4
515.45575	66.0
516.30182	19.7
521.43195	1002.3
521.51923	11.0
522.43707	250.0
523.29285	44.3
523.67596	58.9
529.45953	369.4
529.73029	44.1
529.98718	21.1
530.42462	146.1
530.6922	36.4
530.91754	25.6
533.4527	183.3
533.83936	117.6
533.93347	9.0
534.43982	13.1
539.44629	2119.3
539.54883	8.1
539.91254	10.0
540.04999	24.2
540.38525	107.8
540.4469	268.2
540.99829	59.4
541.44971	51.0
543.45807	42.6
545.34515	13.3
545.44769	40.0
547.03186	22.4
547.46973	732.4
547.53619	14.4
548.30817	18.5
548.37408	21.1
548.42218	64.0
548.46667	113.3
553.31982	76.6
554.09766	65.1
557.20514	161.4
557.29388	8.2
557.45575	9013.6
557.60559	36.1
557.85242	11.2
557.95978	12.7
558.08679	22.1
558.13977	38.4
558.18903	44.0
558.23016	13.2
558.28766	17.1
558.38623	59.0
558.45752	1432.9
558.54388	10.1
558.63306	30.6
558.66571	11.2
558.83832	12.1
559.00275	13.0
559.15076	25.3
559.43457	199.3
559.46826	137.0
559.5332	5.5
559.60309	37.6
559.70508	34.4
560.3089	32.3
561.40295	73.6
561.8924	8.0
562.08966	48.2
562.39642	38.2
564.54297	5.3
574.21704	9.1
574.4389	27.9
575.07251	14.9
575.31946	195.1
575.35864	89.1
575.46552	11143.5
575.62561	16.2
575.84076	86.5
575.90173	45.0
575.9436	78.0
575.9975	35.9
576.08746	44.3
576.16034	34.3
576.18817	96.2
576.31232	207.0
576.40552	128.0
576.46991	1973.4
576.60321	137.0
576.74524	77.1
576.87958	20.2
576.98688	51.1
577.21252	33.3
577.31281	22.0
577.38824	43.7
577.78082	17.1
577.89783	45.0
583.78137	17.0
584.73541	44.4
586.3244	98.8
592.47388	92.6
593.2807	13.0
593.33984	185.0
593.47296	13048.1
593.59515	47.7
593.67999	18.7
593.76361	24.1
593.87549	85.3
593.97333	107.6
593.9986	131.5
594.05194	21.7
594.19916	98.9
594.2467	49.1
594.31744	99.8
594.37262	132.6
594.42004	257.1
594.47821	1350.5
594.67065	13.0
594.72821	49.6
594.84882	53.0
595.29834	39.0
595.35529	18.2
595.75659	21.0
595.80084	19.3
610.30591	50.0
615.60321	71.0
619.8208	16.1
667.2583	26.0
677.55481	35.2
724.14502	16.5
743.84412	38.1
765.37396	32.7
815.55573	99.6
892.99426	37.0
952.84583	32.2
980.50275	24.7
1017.9201	11.0
1025.01111	22.5
1041.43164	32.2
1088.99622	10.1
1113.14771	30.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009JC1
PEPMASS=593.47958
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 158.1691; sirius atomic difference: 10C, 22H, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009JC1
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JC1
SCANS=3804
ADDUCT=[M+H]+
EXACTMASS=592.472280349392
FORMULA=N/A
SPLASH=splash10-0570-4896660000-87763911ff23075e46b9
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
41.0384	163.9
43.01858	389.7
43.05407	238.0
46.14149	38.4
51.64255	157.1
51.66409	5.0
55.05457	512.6
57.07022	277.7
57.85621	33.0
59.05004	68.2
67.05508	2042.6
67.08581	33.2
67.38451	9.3
67.56742	11.2
69.06962	1823.9
71.04998	27.3
71.08533	725.3
71.11053	25.0
71.12475	6.6
72.37564	26.7
73.06431	248.1
74.09634	701.7
74.12732	17.9
77.03659	146.6
79.05329	469.9
79.08836	8.1
81.06982	3820.9
81.1208	15.7
81.20277	40.0
81.26231	24.5
82.0091	10.7
82.07738	60.2
83.04944	49.4
83.08547	887.8
83.12635	9.0
83.2142	24.0
83.22708	12.3
83.86279	21.6
85.06379	84.0
85.1016	471.5
86.37624	39.8
88.11002	69.8
91.05273	84.4
93.07019	895.8
93.09856	38.3
93.11726	13.4
95.08583	3823.0
95.35557	25.0
95.5866	42.2
95.91329	18.0
96.0936	22.2
96.68113	51.1
96.9549	13.1
97.06422	267.2
97.10095	2237.8
99.08034	549.5
99.36356	13.8
100.0956	82.2
100.11172	966.5
101.11466	66.5
105.06989	312.3
105.17582	16.0
106.07339	193.0
106.11588	6.1
107.08576	708.0
107.38781	11.1
109.06874	121.5
109.10021	1459.9
109.41174	38.0
110.10506	143.6
111.08096	856.0
111.11773	717.0
111.15655	14.0
111.23795	18.6
111.57968	11.6
113.06555	39.8
113.09717	411.1
113.14606	9.1
114.95844	23.8
115.1126	136.7
115.43309	17.1
115.95892	213.4
116.07761	98.7
117.06902	390.8
119.08508	385.6
119.65553	46.1
119.74666	29.6
119.78267	50.0
121.10149	975.0
121.14024	21.2
121.65687	27.4
122.10715	229.3
123.07993	31.8
123.11626	1916.3
123.25777	15.7
123.28976	28.6
123.32418	25.8
123.38894	67.3
123.5159	8.3
123.58141	37.6
123.78131	42.0
124.11961	253.4
125.09653	582.4
125.13071	79.6
126.33031	32.0
127.03901	80.7
127.10561	39.2
131.01102	75.0
131.08485	1180.4
132.08972	238.0
132.13602	7.0
133.09918	168.9
135.116	643.4
135.16353	7.1
135.31116	14.0
136.08286	137.7
137.05899	56.2
137.13214	892.9
137.19774	8.2
137.24596	22.0
137.26297	20.5
137.47899	29.1
137.55655	30.0
137.60135	21.6
137.99339	47.2
138.1301	83.2
138.25481	24.0
139.07458	80.4
139.11211	2770.3
139.51312	59.9
139.52821	16.6
140.11473	120.7
141.09215	97.1
141.12782	379.7
141.17119	8.8
142.13148	104.9
143.10747	222.3
143.15518	9.0
143.75081	12.0
145.10115	402.0
145.63318	14.1
147.11551	250.5
147.16063	5.0
148.11992	72.0
149.09456	342.8
149.13234	489.1
149.17059	21.1
149.20096	13.2
151.11113	287.8
151.14812	632.6
151.36662	12.2
153.12701	107.5
153.56985	21.1
154.09454	48.0
155.10857	454.7
155.14134	40.6
155.39778	26.2
157.08423	40.3
157.09741	54.1
157.12021	199.5
158.11845	59.2
159.11491	600.1
161.09325	79.0
161.13232	390.2
163.10928	167.6
163.14676	779.0
163.89508	16.7
163.97429	20.4
164.10565	144.1
165.09056	150.9
165.12685	303.8
165.16066	602.2
167.106	773.4
167.14102	85.1
167.17448	20.0
167.60205	20.0
167.72795	52.2
167.89017	22.0
169.09709	170.3
169.12236	477.4
169.99664	45.1
171.10246	1189.6
171.15332	11.2
171.27748	26.4
172.99603	17.4
173.13066	1101.5
173.35443	24.3
173.57625	30.8
175.14841	655.4
177.12788	431.7
177.16306	670.0
178.12859	87.9
178.1674	7.2
178.35342	9.0
179.10658	31.0
179.14034	466.5
179.19502	11.1
180.14677	255.6
181.12091	650.2
181.15869	239.1
183.10262	151.2
183.13667	145.1
183.20671	6.0
184.26392	34.7
185.11754	3702.8
185.19518	23.0
185.34589	14.5
185.53082	92.5
185.77441	17.2
186.04768	29.1
186.1188	182.6
187.10812	83.7
187.14893	303.0
189.16527	191.0
189.67294	10.3
191.14322	389.8
192.18365	92.2
193.11935	81.0
193.15746	68.3
193.19232	261.1
195.13812	571.5
196.14091	46.0
197.1283	74.5
197.153	180.0
198.81892	24.2
199.09535	96.1
199.11377	106.1
199.14807	206.2
199.16534	193.0
199.5975	15.2
199.92374	26.4
201.16521	993.6
203.13757	14.0
203.17513	182.0
203.48468	27.5
205.00342	48.6
205.16072	262.6
205.19095	133.8
205.78392	24.7
207.17476	175.6
207.20712	24.1
209.1087	30.0
209.1534	792.1
209.67233	12.0
209.96225	53.3
210.15733	135.6
210.20184	8.0
210.32744	15.0
211.14452	486.5
211.21584	6.0
213.16122	126.1
214.16769	12.2
215.04585	100.9
215.17807	213.1
215.85641	49.8
217.15533	64.8
217.1938	569.8
217.24748	13.0
217.28455	35.6
217.6333	87.7
219.17482	126.3
219.20906	443.5
220.0163	113.6
221.192	88.6
221.81096	52.1
222.00958	55.7
222.03508	62.1
223.0916	17.6
223.14655	174.5
223.16826	735.3
223.52501	26.5
224.01921	61.0
227.18048	102.9
229.19632	209.3
229.24422	6.1
231.18018	28.2
231.20546	98.0
233.15164	34.3
233.18875	95.0
233.22754	385.1
234.09859	63.3
235.17027	202.7
235.20622	290.9
236.17068	66.7
237.14502	40.1
237.18646	339.2
237.23125	15.0
237.92807	14.1
239.18495	73.0
241.08904	116.3
241.19606	249.1
243.16809	76.9
243.21312	784.6
244.21321	44.6
244.33244	49.2
245.19034	281.4
245.22478	226.1
245.80774	24.1
246.22998	97.5
247.15089	35.0
247.16995	34.1
247.20483	129.4
247.24342	243.7
247.5446	13.0
248.11061	17.7
249.1814	126.0
249.22101	372.8
249.25545	256.4
250.18108	75.1
250.22046	57.8
251.03625	88.5
251.19939	315.3
251.23775	199.6
252.38286	23.2
253.19118	191.6
253.21547	192.8
253.3674	73.4
255.21199	876.9
255.27602	14.8
257.18582	106.4
257.22345	108.0
258.05508	12.3
258.21878	121.9
259.20239	238.0
259.23868	132.0
259.4245	21.9
260.43469	10.0
261.18164	15.0
261.2186	930.9
261.25699	317.9
261.32516	7.1
261.9183	22.4
262.06174	107.4
262.10968	17.5
262.15573	5.3
262.22345	133.9
262.26428	21.7
262.30124	29.3
263.17471	53.2
263.19937	155.3
263.23541	359.0
263.29907	9.0
265.12488	25.0
265.21509	704.7
266.0556	160.2
266.12549	6.1
266.99677	37.0
267.20889	200.2
267.23441	92.0
267.70187	18.6
269.22891	409.8
270.22855	78.0
271.20435	164.6
271.24164	306.0
271.29904	5.0
273.21863	253.4
273.25751	132.9
273.38373	14.3
275.20239	145.3
275.23578	189.1
275.27109	77.3
276.89453	7.1
277.0672	85.9
277.2168	2584.9
277.60397	180.8
277.62866	56.6
277.6705	5.6
277.69946	9.0
278.18323	93.7
278.21463	93.0
279.0863	44.4
279.164	178.1
279.23151	8230.8
279.36002	13.8
279.46402	5.1
279.52841	24.1
279.62677	33.0
279.74387	18.6
279.77219	25.0
279.84213	9.3
279.88864	20.8
279.95239	33.2
280.05127	32.2
280.09796	24.1
280.23767	912.0
280.36002	36.0
280.45895	16.4
280.91339	27.6
281.2084	240.1
281.22757	247.2
281.54999	21.3
283.23972	180.1
285.22546	44.0
285.29007	32.4
285.58865	35.0
286.82224	14.2
287.23386	708.3
288.13425	11.4
288.1767	73.8
288.23453	47.2
289.21155	283.7
289.24899	195.3
290.25732	17.7
291.14661	41.0
291.23151	2215.4
291.332	34.6
291.69293	51.5
292.1384	68.1
292.23349	57.0
293.18082	135.6
293.24564	797.2
293.28915	117.1
293.37601	12.0
293.93137	55.8
294.08313	28.6
294.25198	82.2
294.3544	55.1
294.93259	33.2
295.09348	380.2
295.17163	11.0
295.22778	1982.0
295.44653	17.0
295.53189	28.9
296.11609	110.2
296.20667	84.2
296.23761	106.5
296.33185	65.0
296.34982	49.3
296.60129	23.1
296.62576	62.6
297.2384	165.8
297.25702	115.7
298.24219	46.6
299.12476	115.2
299.17618	10.0
299.26889	126.7
301.21338	134.1
301.25024	193.1
301.93323	57.0
303.2319	375.6
303.26978	64.9
303.3067	8.7
304.23972	146.2
304.28143	5.3
305.18314	37.7
305.24771	1368.3
305.31863	19.0
305.65903	6.1
305.69598	15.7
306.20032	5.1
306.2496	136.8
307.22205	444.5
307.26132	296.0
308.13907	84.0
308.24039	9.2
308.26154	83.3
309.24179	1095.5
309.49686	22.7
309.71747	85.5
309.79608	5.0
310.24258	86.0
310.69547	27.0
311.23804	57.3
312.14429	50.0
312.25864	111.9
313.10397	36.4
313.22556	60.3
313.45551	8.7
314.21301	74.9
315.23538	239.6
315.95465	44.0
316.1936	118.2
316.22586	26.2
317.21213	390.7
317.24564	233.7
318.1691	13.0
318.25122	29.1
319.22562	293.4
319.26248	1040.5
321.11261	143.3
321.15997	9.0
321.21719	49.1
321.27377	136.0
321.81818	47.6
322.24713	148.3
324.02545	41.8
324.06421	6.0
325.20764	119.0
325.23053	190.9
325.28308	122.4
327.22888	416.5
327.26648	234.0
327.3309	143.8
327.39282	5.1
329.24301	297.6
329.27786	256.7
330.24991	159.0
330.28778	61.1
330.32938	7.1
331.14026	96.5
331.2309	323.0
331.26337	235.4
332.22894	135.4
333.14511	182.9
333.16309	148.8
333.21777	7.0
333.27756	345.5
333.35153	7.0
334.15823	343.0
334.49176	8.9
334.76828	47.4
335.16452	174.5
335.21991	107.6
335.25864	161.0
335.29132	189.0
335.3414	13.0
335.71085	15.1
336.17151	245.6
336.26712	24.9
337.01208	36.4
337.25003	57.0
337.26691	49.1
339.2684	225.0
341.1037	32.0
341.15506	13.0
341.25336	76.2
341.27231	71.9
341.29666	69.5
343.29733	27.4
344.29678	22.0
345.28448	108.3
347.25296	58.4
347.2912	194.0
349.23758	326.6
349.27213	83.6
349.31	42.9
350.17422	32.2
350.24689	46.0
350.99838	51.2
351.24799	204.4
351.29456	78.0
351.3205	17.0
351.85501	34.1
352.17526	7.3
353.04556	26.9
353.17581	281.6
353.26068	104.2
353.28207	88.6
353.31232	97.3
353.43228	7.4
354.16922	112.1
355.33035	185.3
356.18613	19.2
356.25958	70.4
356.34265	57.8
357.27643	105.4
357.31238	174.7
358.07285	11.1
359.28845	59.4
359.33224	56.8
361.23187	63.4
362.74454	91.4
362.78754	13.0
363.12183	15.5
363.26263	185.1
363.29724	43.0
364.07288	10.1
364.37152	42.0
365.23593	14.8
366.35239	15.1
367.24719	359.2
367.29105	154.1
367.32495	101.0
368.24979	59.2
369.16989	94.2
369.2822	103.1
369.31024	52.5
369.35693	164.8
369.41391	19.0
370.17654	55.5
370.37741	115.0
371.1893	109.9
371.34799	15.1
371.67792	19.3
373.30417	225.7
373.34665	919.3
373.55499	21.6
373.67822	29.5
373.85193	36.4
374.20007	15.1
374.3454	94.4
375.32251	228.2
375.35483	89.6
376.54984	18.8
377.24179	30.8
377.34384	116.5
377.93771	11.1
379.28522	97.7
379.33127	27.4
381.12189	47.2
381.31104	65.6
383.32947	251.2
384.32053	109.1
384.3537	39.0
385.34296	87.7
386.38724	30.0
387.3252	370.6
387.36124	203.3
388.16647	49.3
388.22974	14.1
388.44766	7.2
389.14752	9.1
389.33984	2912.5
389.43704	8.0
389.75012	11.3
389.85898	80.6
389.94373	18.2
390.03238	39.1
390.10864	59.0
390.34201	357.8
390.59149	33.1
391.29767	87.1
391.35327	2375.2
391.66949	64.0
391.76608	55.0
391.85168	10.6
392.3569	64.4
392.88879	22.0
393.26208	40.4
393.30905	58.9
395.29422	90.4
395.3273	162.3
396.29715	83.0
396.32962	52.3
396.43283	63.4
397.22217	45.0
397.30789	98.2
397.34509	122.6
398.31119	231.2
399.32617	853.4
399.7724	23.0
400.03067	31.2
400.33014	283.8
401.29971	172.6
401.33939	1111.9
401.49573	23.0
402.0191	21.9
402.3465	81.0
402.47922	7.0
402.92624	51.6
403.35724	2590.6
403.44955	14.1
403.72375	7.6
404.03207	14.3
404.36002	355.9
404.83395	25.9
405.28989	77.9
405.31326	137.4
405.37347	131.5
405.98212	19.6
406.37457	34.1
407.28653	34.5
407.32465	216.3
407.56018	21.0
408.35461	124.2
409.30521	159.5
409.35068	507.1
409.41571	18.0
410.30762	93.6
411.32477	150.8
411.35333	80.0
413.03345	73.2
413.33765	327.4
415.14359	139.0
415.3519	363.9
415.43274	10.0
416.32639	65.5
417.3396	1132.9
417.37103	498.2
417.61929	9.4
417.65958	20.4
418.34521	172.3
418.37915	182.7
418.43887	11.3
418.54315	54.2
419.35098	485.0
420.22107	32.3
421.33844	231.0
421.36035	148.6
421.60858	19.0
421.6579	14.1
422.34332	124.1
422.82407	114.2
423.32721	144.2
423.35489	185.0
425.32428	111.9
426.17075	53.6
427.31827	611.8
427.35291	725.0
428.31088	75.6
428.37585	60.1
429.33292	177.1
431.34644	354.7
431.38809	68.6
431.59927	33.6
431.95795	54.5
433.21759	92.8
433.33508	530.0
434.20325	49.1
435.34534	3476.5
435.75684	10.7
435.83557	33.6
435.86877	24.7
435.94308	11.6
435.97971	14.4
436.34979	487.0
437.33981	167.0
437.36469	96.6
439.35995	114.7
441.32654	39.0
441.37619	203.1
443.34808	221.4
444.01407	138.0
444.07062	12.1
444.97302	30.3
445.33099	1703.2
445.36343	765.0
445.44864	12.5
445.7861	51.2
446.33731	310.0
447.2948	51.1
447.34818	377.0
447.81845	26.3
448.22852	94.2
449.28351	147.8
449.35559	48.6
450.03287	22.1
450.32608	92.2
451.34915	174.6
452.1091	28.0
452.35376	107.1
453.36688	69.0
455.32391	27.6
455.35391	95.0
455.38373	111.0
456.02982	16.9
457.36694	11.3
459.33234	51.0
459.38004	412.7
460.379	92.4
460.42117	7.0
461.08432	19.3
461.22739	21.0
461.36011	1593.4
461.45786	9.1
461.49628	13.2
462.14676	16.7
462.35794	95.8
462.85703	21.2
463.22562	115.6
463.2966	179.4
463.34033	1279.4
463.69577	12.1
463.74207	45.4
463.90497	20.0
464.14468	8.0
464.34726	326.1
464.46689	13.0
464.87097	35.7
465.36191	76.9
466.24496	31.6
466.37671	105.8
469.37378	13.0
473.37338	85.3
473.76132	52.1
474.35858	120.9
474.79425	92.3
475.37817	816.3
476.3952	84.5
477.2572	78.0
477.30402	108.6
477.36377	30.8
477.7283	19.0
478.40503	15.0
479.36789	253.2
479.73065	38.5
480.24744	47.0
481.35544	458.7
482.34674	147.3
483.23196	55.0
483.4614	42.0
486.16165	82.9
486.3559	19.4
487.37772	157.7
489.39078	36.9
490.38351	20.0
491.35367	38.1
491.96283	25.4
493.40057	71.6
494.24863	17.5
502.39349	84.9
503.30548	129.6
503.41733	94.5
505.42859	47.0
507.08737	21.4
508.8353	74.0
509.21964	38.5
511.44833	238.6
511.94672	34.1
512.45166	62.5
512.54364	69.2
512.59961	28.1
512.94189	46.9
513.29272	8.2
513.43103	176.5
516.88379	11.2
517.93665	50.1
519.35229	19.6
519.44067	33.5
519.84894	28.1
519.96906	23.6
521.43372	802.3
521.71783	11.0
522.2124	94.8
522.44861	90.0
523.40686	24.1
525.73688	26.8
526.17206	46.2
529.32147	17.6
529.45685	81.7
529.82739	8.0
530.09949	8.0
531.68152	33.4
532.13556	36.5
532.29578	9.4
539.33325	171.9
539.44336	2376.1
539.53864	69.1
539.6864	16.3
539.953	48.0
540.22656	24.9
540.2677	17.3
540.4281	80.3
540.47839	5.1
540.90179	14.3
541.15094	5.3
541.41705	44.0
541.87537	53.4
543.2959	27.2
543.75006	38.3
544.18646	66.3
547.36237	6.3
547.42651	141.7
547.46722	108.8
547.82794	13.1
549.12622	11.2
552.29718	36.5
552.33014	16.2
553.33606	47.7
556.69629	138.2
557.29657	54.1
557.33966	68.7
557.38544	81.1
557.45667	9307.0
557.64136	29.9
557.72925	36.9
557.80304	51.0
557.89709	56.1
557.98413	31.1
558.08087	40.6
558.12903	41.1
558.14819	35.0
558.2807	61.4
558.32886	50.0
558.45734	935.8
558.55756	57.3
558.63293	33.0
558.93738	61.0
559.07684	21.0
559.15063	34.2
559.20844	35.6
559.45563	30.6
559.48804	46.4
560.05579	12.0
561.1839	30.0
561.24146	36.0
561.40784	180.0
562.32129	56.0
566.4693	53.0
570.59949	98.9
575.29376	99.0
575.33929	772.7
575.46594	6391.6
575.65057	19.4
575.84698	79.5
575.96234	24.5
575.99036	31.5
576.03271	18.0
576.08441	30.2
576.13477	25.0
576.172	57.7
576.21198	5.1
576.33679	92.4
576.36493	56.6
576.46606	769.8
576.5528	26.1
576.72144	35.9
577.43317	79.8
591.32581	16.0
593.05859	37.2
593.16846	68.2
593.2215	40.7
593.34845	448.3
593.4726	2531.5
593.78088	21.9
593.98096	39.8
594.36151	188.9
594.42181	204.4
594.4754	425.1
594.56976	6.2
594.65399	49.4
597.09863	26.0
624.33984	19.1
637.74915	29.2
736.41486	36.0
806.72809	16.0
876.30023	16.4
892.25952	38.9
983.58179	8.4
1008.45734	101.5
1069.33618	23.1
1075.79663	61.8
1125.18945	12.5
1167.4093	181.5
1167.53528	10.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009JC2
PEPMASS=593.479962
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 158.1695; sirius atomic difference: 10C, 22H, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009JC2
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JC2
SCANS=3805
ADDUCT=[M+H]+
EXACTMASS=592.472662158203
FORMULA=N/A
SPLASH=splash10-056u-3765590000-2cbea93024cca92dc6c1
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
43.01671	62.8
43.05439	217.0
46.06589	129.0
55.05502	372.1
55.09651	5.0
56.0581	73.2
57.03307	284.2
57.06982	942.5
57.10028	25.5
58.07283	53.2
59.04942	99.8
59.07654	5.0
67.05437	451.4
68.05788	220.7
68.85976	23.9
69.03144	132.2
69.06878	446.6
70.06429	62.0
71.04942	487.3
73.04566	201.3
73.06453	220.3
74.09621	80.9
79.0523	115.3
81.0323	84.7
81.04925	17.3
81.06998	451.5
82.07603	7.1
83.04964	220.7
83.08474	580.7
83.119	15.0
85.09953	102.0
87.0437	56.0
89.11423	53.6
91.05424	100.6
93.06965	633.4
95.08582	745.7
95.1245	9.0
95.50816	23.1
97.06301	138.5
97.10092	1185.7
97.14812	19.2
97.55817	15.0
98.1033	229.1
98.13435	9.8
101.0601	267.7
101.10713	16.1
105.06995	255.0
107.08325	195.1
107.11515	5.5
109.10004	1114.8
110.09941	57.2
111.0479	176.5
111.11465	403.7
111.63418	17.3
113.09513	596.2
113.14571	13.0
115.13231	8.4
115.51761	46.6
121.10088	746.1
121.21986	14.9
121.35813	64.2
123.07797	116.7
123.1165	442.1
123.38451	32.0
124.11567	32.4
125.05646	209.4
125.09483	541.5
125.47939	26.1
126.09711	133.3
126.15798	9.1
126.26738	35.7
127.11411	236.3
129.07213	68.3
130.07922	106.8
131.08365	129.9
133.10081	57.2
135.11574	343.4
135.16208	7.1
135.22984	14.0
136.08481	65.9
136.11894	121.0
137.07259	86.3
137.09607	128.0
137.13272	347.1
137.16486	14.2
138.13443	143.6
138.46472	25.5
139.07463	216.7
139.11247	671.6
139.14734	50.0
141.09015	11.1
141.12643	266.7
141.1521	97.0
141.17477	6.5
142.13303	21.0
143.07977	31.5
143.10956	232.6
143.67532	21.4
144.07358	96.6
144.09052	54.5
145.1013	65.4
147.11685	454.4
148.12343	109.1
149.09325	158.9
149.13162	146.7
150.13615	112.5
151.07961	25.1
151.11266	507.8
151.14551	105.8
152.14622	29.6
153.08687	70.2
153.12668	322.3
155.10732	1087.6
155.41461	19.1
155.61836	14.4
156.10683	256.6
156.15683	11.1
157.08746	482.6
157.11726	128.0
157.6151	46.6
159.11754	74.0
161.12891	344.1
163.14748	220.0
165.13106	129.9
165.16341	30.4
165.35515	17.5
166.1304	172.7
166.16443	176.8
167.07053	15.0
167.17445	13.8
168.0699	34.0
169.11911	208.5
171.0988	893.6
171.11432	429.2
171.17183	12.3
171.22414	35.3
172.10463	186.6
173.13235	373.0
174.13123	109.6
175.14917	429.6
176.15825	28.0
177.16182	176.4
178.61946	17.3
178.7742	39.6
180.69655	25.8
181.12003	108.3
181.15689	249.9
181.18633	121.0
182.10631	79.3
184.06868	33.4
184.14099	109.7
185.11636	783.9
185.1694	18.2
187.14372	72.8
188.15305	20.2
189.161	36.0
189.48398	11.1
190.12503	198.3
190.1658	11.4
191.14093	135.9
192.17894	148.0
192.2296	7.0
193.11778	31.0
193.15982	130.0
195.13629	63.9
196.13783	126.0
196.16559	15.1
197.11833	159.7
197.15294	73.8
199.14436	60.4
201.15433	42.4
202.16754	105.1
202.93372	18.5
203.1393	96.8
203.18063	125.2
205.12425	28.4
205.159	289.8
205.19296	41.6
207.16716	147.5
208.20573	8.7
209.11832	50.1
209.15366	62.4
210.16095	286.2
211.12605	108.4
213.14781	179.7
213.19087	13.1
215.17957	110.9
217.19133	153.4
218.196	11.1
219.20975	104.0
221.08307	70.0
221.22174	30.0
221.25278	5.0
223.12981	50.3
223.16647	114.3
223.58572	10.2
228.18282	258.0
228.23462	9.9
228.25424	9.0
230.09183	47.7
231.21649	57.0
233.15717	19.3
233.22646	210.0
233.63405	30.2
235.20477	281.7
235.23846	182.8
237.18275	164.0
238.50797	37.6
239.17442	25.8
242.19418	58.0
243.20287	13.1
244.21613	159.5
244.27266	6.1
245.22507	325.9
246.18396	154.2
246.23444	144.7
246.54202	7.2
247.24197	251.0
248.17331	27.0
249.1604	25.0
249.2213	286.1
250.08826	70.2
250.19191	97.2
251.168	10.0
251.19804	269.5
253.2021	74.5
255.21378	133.0
256.26019	156.0
257.23126	16.0
258.0983	105.4
258.18481	59.9
258.2189	5.4
259.20337	16.4
259.23978	42.2
261.21606	308.6
261.25919	302.7
262.22958	34.4
263.19849	123.0
263.2374	929.9
263.69125	12.8
264.2074	20.0
264.24231	110.6
265.21246	166.6
265.53174	13.0
266.21643	122.1
267.20139	72.8
267.35349	7.0
268.20868	102.5
271.18375	89.5
273.22409	37.9
273.25534	324.0
274.08975	60.7
275.20026	152.7
276.27017	60.1
277.21478	1571.6
278.21725	488.9
279.23065	2176.3
279.35248	30.8
279.44611	26.0
279.63736	12.1
280.23557	965.6
280.30069	15.0
281.21332	111.6
281.24442	66.1
284.25061	59.3
285.21262	20.0
285.25961	40.0
287.19437	125.9
287.23782	381.4
288.23975	89.4
289.07831	27.4
289.21622	77.2
290.21143	95.8
291.23077	743.9
291.70816	31.2
292.18951	46.4
292.23163	458.4
292.26831	53.2
293.207	188.7
293.22559	168.0
293.24622	206.9
293.31384	7.6
293.53552	6.1
294.21552	32.1
294.24731	291.1
294.64496	23.1
295.22531	454.8
295.68951	10.1
296.23108	444.3
297.21759	52.9
297.24054	84.8
297.57281	24.6
298.21921	101.4
299.58237	67.3
301.20715	40.1
302.21332	124.4
302.25659	27.0
303.2269	103.6
303.26404	137.3
304.23395	82.3
305.24689	340.9
305.28302	73.5
307.22598	287.9
307.25803	379.5
307.32758	13.1
307.88101	40.0
308.22696	96.1
309.24933	12.0
309.31674	36.4
309.65308	20.1
310.65259	49.1
311.23401	174.4
312.21564	170.5
312.23688	210.0
313.25391	220.8
313.31851	185.2
313.38046	8.4
314.22266	22.0
315.2153	98.5
315.26404	152.6
315.29312	110.0
317.24661	157.2
317.52307	10.0
318.24417	112.0
319.25797	64.6
320.26108	72.6
321.23929	87.1
321.27713	132.0
323.25757	93.0
326.24612	37.3
327.26334	64.0
328.23331	26.9
329.28189	229.5
330.16357	54.0
331.16293	102.2
331.2605	125.7
332.17474	105.6
333.26544	203.5
334.27792	119.1
336.29004	219.0
337.23529	13.3
337.25378	54.4
337.29724	8.1
339.2359	25.0
339.26379	60.8
339.29895	53.3
341.24457	183.1
341.27255	107.5
344.54044	27.4
345.23346	34.7
345.26398	14.0
345.71976	16.6
347.29138	111.6
347.33096	28.2
348.25748	100.1
348.29041	71.0
349.17221	41.2
349.31482	32.9
350.30893	111.2
353.17303	197.1
354.31567	26.8
355.07089	43.6
355.2146	49.1
355.32706	103.4
356.25366	17.7
357.26904	39.0
357.30975	109.2
358.32162	66.3
359.24704	82.9
359.28967	123.1
361.52786	15.1
363.31537	33.5
364.25562	175.9
366.25815	63.9
367.30331	19.9
367.33194	203.6
367.38336	10.0
368.33582	102.6
369.31528	57.2
369.34866	178.1
369.40573	6.0
370.31476	366.6
370.39581	7.9
371.31308	38.6
371.36111	49.8
372.245	32.7
372.33493	225.9
373.30978	24.2
374.31735	129.2
375.3251	268.4
376.29535	39.5
376.33566	49.1
377.33923	219.0
378.32129	78.2
379.05923	23.3
381.31653	72.1
382.30508	90.2
383.28479	57.7
383.32999	116.1
385.34872	158.4
386.35208	190.3
387.32657	107.1
387.35782	103.3
387.77106	50.7
388.34357	79.0
388.8017	11.6
389.09747	94.2
389.34235	1401.2
389.57822	40.2
389.78406	19.0
389.92883	11.6
390.34561	1171.0
390.42294	7.1
390.75824	19.1
390.79407	22.5
390.85938	8.9
391.29669	201.0
391.35022	336.2
391.47495	21.2
393.31647	201.2
395.30426	72.5
395.35181	67.1
396.33145	42.8
398.29785	72.4
399.32748	58.0
400.33148	19.1
401.29373	56.2
401.34518	181.7
402.33527	72.9
403.35782	1220.3
403.41919	78.5
403.64346	19.0
404.15366	25.5
404.35876	800.5
404.69565	39.0
405.133	17.3
405.30103	67.0
405.36386	203.2
406.33884	136.7
407.34891	177.1
409.31055	75.0
410.31192	134.1
411.3262	316.1
412.32932	220.6
413.33978	173.1
413.90143	30.5
414.34134	128.8
415.31708	96.2
415.34729	97.3
416.22528	20.1
416.31204	87.6
417.36029	95.1
417.63937	16.0
419.314	134.9
419.36325	138.2
420.22684	189.4
420.30066	12.1
420.35562	127.1
420.3869	199.7
421.32977	112.2
421.36319	64.0
423.3287	14.0
424.33316	69.2
424.35971	68.0
425.34207	81.4
427.31287	102.8
427.36011	351.6
428.01385	51.0
428.34232	82.7
428.38815	24.1
429.33127	68.1
430.36713	101.0
430.75165	79.3
431.35037	141.0
432.34189	55.2
432.37732	147.3
433.34195	258.2
434.33316	86.5
435.33853	185.1
435.39108	95.0
435.68356	63.3
435.74658	17.0
436.33908	89.7
436.37836	19.2
437.33911	77.8
437.38144	30.0
438.33469	19.1
439.36057	138.7
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863.53918	90.0
871.7215	34.1
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BEGIN IONS
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COLLISION_ENERGY=33.3333
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SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
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DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
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USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JC3
SCANS=3806
ADDUCT=[M+H]+
EXACTMASS=593.341088671875
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SPLASH=splash10-002n-9526070000-2779aa16ee62afa20bc2
MS2_EXPLAINED_INTENSITY=N/A
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END IONS

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CHARGE=1
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COLLISION_ENERGY=37.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009JC4
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JC4
SCANS=3807
ADDUCT=[M+H]+
EXACTMASS=594.29924196
FORMULA=N/A
SPLASH=splash10-0bvi-0496580000-532de368563b2020a069
MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
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PEPMASS=595.470215
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=29.547
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FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 160.1597; sirius atomic difference: 13C, 20H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009JC5
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JC5
SCANS=3808
ADDUCT=[M+H]+
EXACTMASS=594.46291484
FORMULA=N/A
SPLASH=splash10-01t9-1941200000-f81d7784fe665e72d5b3
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=impact
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009JC6
PEPMASS=595.471252
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 160.1608; sirius atomic difference: 13C, 20H, -1O; buddy atomic difference: 13C, 20H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009JC6
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JC6
SCANS=3809
ADDUCT=[M+H]+
EXACTMASS=594.46395244
FORMULA=N/A
SPLASH=splash10-0002-3942050000-ea0c1c23d19a017e04a3
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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597.39343	115.0
597.47314	93.0
598.49316	29.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009JC7
PEPMASS=595.4729
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 160.1624; sirius atomic difference: 13C, 20H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009JC7
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JC7
SCANS=3810
ADDUCT=[M+H]+
EXACTMASS=594.46560039
FORMULA=N/A
SPLASH=splash10-0002-6943180000-8cce2c2947e3fce84fee
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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597.21979	33.0
597.48566	284.0
597.57367	20.0
598.48492	92.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009JC8
PEPMASS=595.493123
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=36.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 160.1826; sirius atomic difference: 10C, 24H, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009JC8
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JC8
SCANS=3811
ADDUCT=[M+H]+
EXACTMASS=594.48582332
FORMULA=N/A
SPLASH=splash10-0592-2943350000-d7c6a5540aa5191cfcb9
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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81.07069	483.0
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597.56555	508.0
598.45551	343.0
598.56177	188.0
599.4588	215.0
599.56232	80.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009JC9
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=37.0
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FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
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INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009JC9
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JC9
SCANS=3812
ADDUCT=[M+H]+
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MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
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852.88458	27.0
951.44342	17.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009JCA
PEPMASS=595.493676
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=37.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009JCA
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JCA
SCANS=3813
ADDUCT=[M+H]+
EXACTMASS=594.48637577
FORMULA=N/A
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MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009JCB
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=29.6461
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 161.1503; sirius atomic difference: 7C, 19H, 3N, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009JCB
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JCB
SCANS=3814
ADDUCT=[M+H]+
EXACTMASS=595.45351543
FORMULA=N/A
SPLASH=splash10-009j-1931200000-060fcc08fa82cfe236b2
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=impact
IONIZATION=ESI
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END IONS

BEGIN IONS
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PEPMASS=597.39803
CHARGE=1
MSLEVEL=2
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COLLISION_ENERGY=37.0
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FILENAME=C26_library_final.mzXML
SEQ=*..*
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ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 162.0875) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009JCC
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JCC
SCANS=3815
ADDUCT=[M+H]+
EXACTMASS=596.39072966
FORMULA=N/A
SPLASH=splash10-01pc-0778590000-a0f9fe29b9e2e72dac8d
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009JCD
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=37.0
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FILENAME=C26_library_final.mzXML
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ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
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DATACOLLECTOR=helenamrusso
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INCHI=N/A
INCHIAUX=N/A
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USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JCD
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MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009JCE
PEPMASS=597.502932
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=37.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009JCE
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JCE
SCANS=3817
ADDUCT=[M+H]+
EXACTMASS=596.49563204
FORMULA=N/A
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MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
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1481.47668	25.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009JCF
PEPMASS=597.511917
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=37.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 162.2014; buddy atomic difference: 10C, 26H, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
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USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JCF
SCANS=3818
ADDUCT=[M+H]+
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FORMULA=N/A
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MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
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600.47107	24.0
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601.47986	22.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009JCG
PEPMASS=597.955008
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=37.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 162.6445) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009JCG
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JCG
SCANS=3819
ADDUCT=[M+H]+
EXACTMASS=596.9477077500001
FORMULA=N/A
SPLASH=splash10-014i-2965262101-2db22d419c737bf18628
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009JCH
PEPMASS=599.489263
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 164.1788; sirius atomic difference: 8C, 24H, 2N, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009JCH
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JCH
SCANS=3820
ADDUCT=[M+H]+
EXACTMASS=598.481962610675
FORMULA=N/A
SPLASH=splash10-00l2-7905010000-af3a92eacabb6c6229d0
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
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545.45471	45790.3
563.46399	95819.9
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599.50366	496092.6
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009JCI
PEPMASS=600.394821
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=38.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 165.0843; sirius atomic difference: 3C, 11H, 5N, 3O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009JCI
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JCI
SCANS=3821
ADDUCT=[M+H]+
EXACTMASS=599.38752101
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END IONS

BEGIN IONS
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PEPMASS=600.431437
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=38.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 165.1209; sirius atomic difference: 10C, 12H, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009JCJ
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JCJ
SCANS=3822
ADDUCT=[M+H]+
EXACTMASS=599.42413699
FORMULA=N/A
SPLASH=splash10-01b9-2985334212-16ecda0b1d654cb9af8a
MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_MODEL=maXis impact
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1979.46558	80.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009JCK
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=38.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 165.9981) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009JCK
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JCK
SCANS=3823
ADDUCT=[M+H]+
EXACTMASS=600.30126851
FORMULA=N/A
SPLASH=splash10-1000-1579468111-35cede6be90e3129b0e3
MS2_EXPLAINED_INTENSITY=N/A
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IONIZATION=ESI
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009JCL
PEPMASS=601.518188
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 166.2077; buddy atomic difference: 13C, 26H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009JCL
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JCL
SCANS=3824
ADDUCT=[M+H]+
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FORMULA=N/A
SPLASH=splash10-00mk-0245391000-f4aba746e009f7121260
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap Velos
IONIZATION=ESI
CHROMATOGRAPHY=LC
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353.27438	1456.3
355.29755	1377.3
356.23578	293.4
357.3429	1361.1
359.27371	796.9
361.25415	1153.6
363.28357	2012.0
365.35425	850.2
367.28799	657.6
369.33853	1276.0
371.35931	1240.7
373.31738	1170.2
375.30099	2201.1
377.28247	1783.5
377.88925	266.6
379.32196	1136.1
380.30203	43.8
381.31973	725.6
383.37714	1718.2
384.45679	97.7
385.38202	1046.5
387.35959	1914.8
389.2413	1829.5
391.39209	1532.3
393.3515	661.4
395.37454	574.8
397.3714	1904.5
398.31024	40.3
399.40775	840.6
401.37393	1665.2
403.29126	2364.8
405.24765	1753.9
407.41745	1149.2
408.15472	22.2
409.3335	454.4
411.29453	2609.6
413.28317	1162.0
415.37802	2077.1
416.37927	110.7
417.40802	1276.5
418.01816	166.4
419.36328	3747.3
421.30539	901.4
423.31525	378.4
425.29361	1936.8
426.12631	15.7
427.28363	1280.0
429.46201	1957.3
431.45172	2399.6
433.33255	4125.9
435.39313	945.7
437.45389	317.7
439.37634	1283.3
440.5134	423.1
441.42572	693.3
443.33932	1609.5
445.37021	1234.8
447.3588	2724.4
449.39981	675.1
451.44269	373.7
453.34561	961.9
457.38904	864.7
459.3541	454.1
461.34222	3555.4
462.34344	180.6
463.44537	774.1
467.53183	735.4
469.15262	219.4
470.24527	82.3
471.4061	1045.2
472.81671	155.2
473.4606	448.7
475.33789	3372.9
477.38715	332.5
479.26468	83.7
480.38293	129.5
481.43146	669.2
483.57455	175.1
485.4491	1100.8
486.34518	68.4
487.45435	458.7
489.34918	5053.8
490.14633	39.1
491.43976	3967.2
493.4805	729.9
495.39267	249.1
497.50015	59.1
499.5043	1254.7
501.3371	535.9
503.37143	7975.4
504.06241	62.4
505.46506	3007.7
506.09183	26.4
507.39291	668.6
509.42154	27152.6
511.64099	497.0
513.35187	218.8
515.44995	308.3
516.07593	89.7
517.48041	3916.0
519.34515	2605.1
519.95123	197.6
520.74194	96.1
521.47125	658.8
523.22729	186.8
524.00006	79.9
525.45886	1220.1
527.42529	58039.0
528.42291	587.4
529.18182	94.5
531.43256	1032.0
532.0658	59.3
533.52448	240.7
534.25183	58.2
535.53912	507.0
536.43152	32.8
537.52533	58.0
539.57812	228.6
541.34589	612.2
543.29309	1263.4
545.41949	67405.7
546.39368	595.6
547.505	546.4
555.3808	223.1
557.63904	222.2
559.55457	711.4
560.21313	34.6
565.49951	1939.1
566.48566	83.9
569.50043	96.3
571.46246	262.9
572.77338	89.5
573.591	89.8
579.83069	114.4
583.41095	18361.5
584.37384	838.8
585.21783	65.1
586.8067	57.7
589.18683	124.9
593.02338	667.1
600.4079	4787.0
601.44592	27168.1
602.35138	1134.8
603.08905	80.7
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009JCM
PEPMASS=601.521545
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 166.211; sirius atomic difference: 8C, 22H, 1B, 5N, -2O; buddy atomic difference: 13C, 26H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009JCM
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JCM
SCANS=3825
ADDUCT=[M+H]+
EXACTMASS=600.514245410156
FORMULA=N/A
SPLASH=splash10-014r-0598020000-55fa81f420dee171f11a
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
107.1122	4.8
123.10076	18.0
125.06313	17.8
129.09547	13.9
130.14961	3.5
131.07355	41.6
132.99945	231.4
135.04868	448.5
137.10938	181.6
139.09262	94.3
141.13382	11.2
143.04445	50.5
145.13103	65.1
147.10732	174.9
147.91217	8.7
149.12161	296.8
151.09784	162.8
153.10507	158.5
155.15872	43.9
157.11819	19.5
159.14084	32.7
161.09496	242.2
163.18936	412.8
165.06784	185.5
167.17259	53.7
169.18198	16.8
171.09296	11.3
173.16745	94.6
175.10742	258.4
177.10519	301.8
178.24243	9.1
179.15884	77.9
181.2137	38.9
185.14235	73.3
187.14496	37.9
189.25394	126.0
190.1745	7.8
191.1286	119.3
193.14301	30.0
195.1001	25.9
199.15565	78.4
201.34984	48.8
203.26089	100.8
205.16039	81.1
207.14215	70.0
209.13721	47.0
211.54999	39.4
213.22269	101.4
215.20483	44.0
217.2652	41.4
219.24455	73.5
221.22997	131.7
223.20807	49.0
227.10049	34.8
229.23828	19.2
231.14125	34.9
233.22345	14.8
235.22217	59.1
237.24512	88.1
240.30508	6.5
241.33258	74.7
243.18307	20.8
245.19238	490.9
245.93967	9.0
247.28363	504.3
249.17673	105.1
251.19705	26.3
252.51636	19.0
255.17761	4.9
257.08527	18.0
258.10815	13.4
261.44913	5.5
263.2821	1304.8
264.60129	110.7
265.21823	2231.4
265.88614	32.7
267.15732	4.3
269.28259	22.7
271.08234	32.3
273.23578	105.9
275.23657	35.0
279.22992	21.3
281.23615	10.1
283.20233	165.2
285.44418	36.8
286.56592	2.3
287.20175	21.7
288.25858	11.5
289.18253	6.2
290.29224	10.7
291.27432	63.3
293.31567	15.8
295.34726	9.3
299.24438	5.8
301.32602	182.1
303.3327	122.7
305.28137	9.0
309.24387	10.6
311.10593	69.8
313.27408	34.1
314.2851	40.3
315.18823	36.0
316.09451	31.6
317.43182	43.8
319.21506	1470.0
320.01105	27.7
321.30682	576.5
323.33032	40.3
325.26456	14.2
329.28662	64.5
331.28879	7.8
335.37631	40.4
337.32166	102.3
339.29257	2656.0
340.14133	18.4
341.79639	42.9
343.26303	8.7
345.65387	8.1
347.29395	180.0
355.26797	13.3
359.54852	3.8
361.55359	58.5
363.3512	15.8
365.41806	45.9
366.0976	8.3
367.51584	3.8
368.68048	10.1
369.29013	3.0
377.42422	20.9
381.40179	39.8
387.25998	15.6
393.45285	17.9
401.59579	6.9
404.90417	10.4
411.51401	27.4
413.56195	7.3
415.26144	26.9
416.29153	11.3
417.42792	10.1
419.5061	14.3
429.37686	27.7
431.44659	24.8
433.56958	12.3
434.3244	29.1
435.28265	28.6
437.1683	9.6
441.29633	38.5
445.42636	11.2
447.59741	20.9
449.42471	22.4
450.4017	4.1
455.3783	8.1
461.5791	11.0
463.64108	3.8
477.55389	18.8
478.26938	2.1
485.92044	3.5
487.46512	15.4
491.48236	40.9
497.52615	16.2
503.4985	90.7
504.66077	4.8
509.57776	140.9
513.62555	9.0
514.47668	19.4
515.24652	12.7
516.45007	3.6
517.85413	25.5
519.20496	54.2
523.43018	28.7
527.48798	626.9
529.30188	33.8
536.78876	6.5
540.82959	51.6
541.53302	36.0
542.31311	15.1
543.34393	126.4
545.04333	45.0
545.69366	166.5
547.54816	11.3
553.59851	15.4
555.56519	44.2
556.76178	17.7
560.1925	5.9
565.56561	40.4
566.56018	9.7
568.02399	9.4
569.21338	4.5
572.51276	14.4
575.53827	68.9
583.47864	266.9
584.5611	70.1
592.97034	43.6
600.52429	175.3
601.58881	258.4
602.59033	50.1
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009JCN
PEPMASS=602.202698
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 166.8922) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009JCN
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JCN
SCANS=3826
ADDUCT=[M+H]+
EXACTMASS=601.195397753906
FORMULA=N/A
SPLASH=splash10-015i-0021290000-4721b65e932ce4a38e81
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap Velos
IONIZATION=ESI
CHROMATOGRAPHY=LC
123.31099	9.8
124.19012	7.8
131.05664	3.2
133.0685	8.8
136.0228	13.7
137.03944	11.7
142.07512	11.4
147.10274	23.6
153.13428	4.7
155.14395	15.1
157.14612	14.8
157.93007	4.8
163.05806	13.9
165.10182	9.1
169.09235	3.3
171.1743	50.0
172.02217	9.1
174.63397	2.5
182.03845	3.3
183.13885	5.1
184.16441	3.8
185.66626	5.2
187.12338	7.3
188.0563	27.0
190.12338	8.9
191.26743	11.6
196.11897	4.0
197.57352	7.4
199.22125	7.4
202.15163	3.3
203.05405	7.7
207.12822	12.4
213.00064	18.9
214.07181	8.6
215.10112	79.7
217.99533	13.8
219.25195	13.8
224.10864	7.5
225.27524	6.7
227.10321	5.5
232.15302	12.9
235.07071	13.4
237.14032	25.9
237.96594	4.8
239.12469	35.8
244.19101	3.5
247.21249	4.3
255.26724	23.8
256.07562	15.6
257.25146	6.2
259.18729	3.6
265.22266	18.4
267.20099	13.8
268.07291	364.2
270.33301	18.4
279.27628	7.9
281.845	9.9
283.02206	11.4
284.23141	2.9
288.2998	15.6
289.15445	24.7
292.86813	12.9
296.07434	4.8
297.09857	18.7
301.10278	5.8
303.27753	20.5
313.15198	5.1
317.28882	24.5
319.44684	4.6
323.13849	4.7
329.28046	17.4
332.19989	9.3
333.28442	8.6
335.08484	12.3
336.20883	14.3
337.34857	2.6
338.349	4.3
339.28134	12.2
340.40442	26.8
341.55115	20.5
342.45187	4.0
345.20776	13.4
346.38757	6.2
347.29187	33.4
348.29272	10.7
351.20319	4.6
352.14166	12.5
353.34888	22.1
355.25778	12.1
357.172	7.4
358.34967	3.4
359.09152	9.1
360.31586	19.5
364.34869	13.5
365.33032	13.2
367.22946	12.8
369.53217	4.5
370.2467	11.2
371.12119	29.5
373.33261	18.7
375.26843	8.0
376.31262	19.0
377.21924	4.7
379.26334	11.5
382.23535	23.8
384.30765	5.0
391.39365	52.6
398.13187	10.8
402.19434	4.0
407.23981	74.1
408.38507	104.5
409.46881	12.7
413.22305	16.6
414.33081	11.3
415.31232	25.0
417.29254	8.3
418.35901	16.2
428.49136	6.2
433.22714	4.8
435.36649	55.1
436.45941	3.7
438.22177	5.1
442.40897	5.9
443.40442	21.1
447.41339	14.3
448.19455	10.0
452.2666	8.1
453.47217	12.6
457.44644	5.6
463.70615	11.4
465.52512	22.3
466.3175	17.0
467.39322	14.8
469.43771	6.3
470.39099	4.9
471.34393	5.8
472.93774	27.6
475.04175	13.7
479.33215	35.0
481.89569	26.8
483.3573	7.9
484.32861	11.9
485.40305	27.3
486.35843	5.3
489.54248	29.7
491.33054	2.4
495.7226	7.7
497.41467	21.7
499.67175	27.5
503.47574	15.7
506.23248	7.5
507.6701	7.4
509.32938	16.0
511.38318	25.0
513.45416	3.2
514.22363	12.0
519.49957	7.7
521.55365	26.2
522.43976	23.8
523.51495	74.3
524.2533	25.2
525.46637	30.4
527.50885	16.7
528.40369	5.8
530.52197	26.7
531.36633	2.9
533.52399	26.2
534.49213	11.6
535.51318	30.3
539.25879	47.3
541.521	24.1
542.46869	40.2
543.48309	20.1
545.46039	3.7
549.4223	55.7
551.54456	7.7
552.53424	8.1
556.23737	106.0
557.47345	20.0
558.31549	16.4
559.29218	27.8
560.302	5.0
562.48737	16.3
565.43085	2.5
566.74261	70.2
567.41486	634.1
569.64899	13.3
570.34015	15.3
572.21899	7.8
576.19043	27.9
580.0929	5.6
582.57288	7.1
584.51935	554.6
585.45422	862.9
589.13611	5.5
590.5639	79.5
591.38922	41.4
593.37891	65.1
601.39526	111.9
602.42139	146.6
603.38727	54.8
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009JCO
PEPMASS=602.427307
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 167.1168); spectral match to CCMSLIB00012355905, NVX-207 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009JCO
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JCO
SCANS=3827
ADDUCT=[M+H]+
EXACTMASS=601.420007128906
FORMULA=N/A
SPLASH=splash10-0592-6911000000-ed52e3b0a0f52e46bc9e
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
50.45867	1105.6
54.03963	1130.5
55.05474	5667.1
57.03402	2234.9
57.07039	17415.7
59.04965	13790.3
64.54424	1468.4
66.5724	1236.8
67.05461	14321.8
69.06615	1253.1
69.07021	10312.5
71.0495	7393.5
71.08589	2447.2
75.04433	1778.1
79.05444	7700.7
81.0701	43472.9
81.97112	1377.1
82.07345	1697.0
83.04942	1627.2
83.08575	13313.5
85.06499	5240.2
85.1014	2271.3
87.04414	10243.8
87.47677	1608.5
89.05978	7510.2
91.05435	4891.9
93.03358	1375.8
93.06997	16968.8
95.04923	4697.1
95.08562	47225.5
96.08907	1829.4
97.06499	4588.6
97.10131	10023.2
99.04411	4081.0
99.0806	7943.2
101.05988	1688.6
102.77802	1243.6
103.03934	1514.9
104.29028	1200.7
105.07009	3707.9
107.08568	15452.9
109.06487	1783.3
109.1014	37937.7
111.08058	3202.1
111.11703	3227.2
113.05968	1550.1
113.09644	1419.5
114.9704	1455.8
115.07557	1885.1
117.09087	1301.8
119.08585	10187.3
121.06494	4125.0
121.10143	31892.9
122.1049	2419.3
123.08073	4236.8
123.11706	25005.6
124.12035	1814.3
125.05955	1470.6
125.09631	5009.2
125.13257	1766.2
127.11191	3210.6
129.25424	1393.8
131.07051	4348.5
131.08615	1501.9
133.08614	2376.2
133.10161	13734.3
135.08075	2822.5
135.11714	30559.9
137.09647	2316.2
137.133	9042.6
139.11215	2524.3
141.09108	1507.7
143.1071	2461.0
145.10162	3107.8
147.1171	9783.9
148.11986	1868.4
149.09639	2085.4
149.1328	25240.8
151.07532	1400.7
151.11166	1618.7
151.14844	7198.0
153.09145	1762.2
153.882	1278.6
155.10692	2826.6
159.11719	4214.3
161.13264	9511.0
161.62914	1212.4
163.07506	2637.6
163.11197	1608.6
163.14828	11938.0
165.09067	1928.0
165.16415	3413.3
167.10657	1529.4
167.67863	1242.7
169.08636	1721.4
170.75873	1508.3
171.11723	1394.3
173.13293	5356.7
175.09688	1633.5
175.14853	10024.6
177.09135	1480.9
177.11223	1241.1
177.16438	8712.6
179.10657	1521.2
179.17941	1637.2
187.09686	4033.3
187.14864	3539.8
189.16467	7602.4
191.14449	1530.9
191.17979	4529.9
193.1949	2229.0
201.16464	2573.0
203.05312	2076.4
203.1799	5784.0
204.12985	1335.1
205.19522	4467.1
209.15398	2024.0
211.13347	2223.1
217.19557	6341.7
219.21039	3070.8
221.10609	1533.4
229.19537	2725.8
231.21094	4353.4
233.19102	2339.0
233.22679	2486.7
235.13321	1766.1
245.22679	1909.6
249.22205	1399.2
259.24136	2490.8
277.21619	5477.8
287.27341	7379.8
297.8121	1321.3
321.24036	2133.7
327.30515	11917.9
329.2796	1375.6
329.32031	3783.5
345.31531	16577.1
346.31857	2088.9
347.29575	3031.9
347.33142	20731.7
405.33685	5221.8
407.35239	3423.7
557.90137	1462.5
981.73309	1662.1
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009JCP
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=37.0487
SOURCE_INSTRUMENT=LC-ESI-qTof
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SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
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DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009JCP
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JCP
SCANS=3828
ADDUCT=[M+H]+
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MS2_EXPLAINED_INTENSITY=N/A
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END IONS

BEGIN IONS
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PEPMASS=603.43525
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=38.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 168.1247; sirius atomic difference: 4C, 16H, 4N, 3O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009JCQ
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JCQ
SCANS=3829
ADDUCT=[M+H]+
EXACTMASS=602.42794974
FORMULA=N/A
SPLASH=splash10-0udi-0113119000-ff6b13fb5dcc1b1111af
MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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1453.28992	11.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009JCR
PEPMASS=603.490674
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=38.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 168.1802; sirius atomic difference: 10C, 26H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009JCR
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JCR
SCANS=3830
ADDUCT=[M+H]+
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FORMULA=N/A
SPLASH=splash10-0udi-0333239000-1154d4868e4c9a0e782a
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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608.9776	14.0
881.51392	15.0
954.8974	24.0
962.27148	32.0
1029.02844	24.0
1225.19788	22.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009JCS
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=38.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 168.184; sirius atomic difference: 10C, 26H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
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SPECTRUMID=GNPS2LIB00000009JCS
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JCS
SCANS=3831
ADDUCT=[M+H]+
EXACTMASS=602.4872174
FORMULA=N/A
SPLASH=splash10-0udi-1344449000-cd4786bf606fd386bd8b
MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
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610.07251	12.0
615.54651	13.0
628.43231	11.0
1006.1416	28.0
1011.29694	23.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009JCT
PEPMASS=603.495503
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=38.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 168.185; sirius atomic difference: 12C, 24H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009JCT
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JCT
SCANS=3832
ADDUCT=[M+H]+
EXACTMASS=602.48820317
FORMULA=N/A
SPLASH=splash10-0udi-0223249000-5431d7d15e86d07c6d48
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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1016.98291	25.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009JCU
PEPMASS=603.496519
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=38.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 168.186; sirius atomic difference: 10C, 26H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009JCU
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JCU
SCANS=3833
ADDUCT=[M+H]+
EXACTMASS=602.48921894
FORMULA=N/A
SPLASH=splash10-0udr-0456489000-e5d9b27c3ff65c440c13
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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602.48602	242.0
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604.42596	105.0
604.49982	127.0
604.59778	43.0
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605.45081	175.0
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606.43097	18.0
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607.15509	13.0
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607.44537	43.0
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607.67432	11.0
609.5517	13.0
704.52338	11.0
753.53387	18.0
988.21442	28.0
1033.49036	29.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009JCV
PEPMASS=603.497019
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=38.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 168.1865; sirius atomic difference: 12C, 24H; buddy atomic difference: 12C, 24H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009JCV
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JCV
SCANS=3834
ADDUCT=[M+H]+
EXACTMASS=602.48971943
FORMULA=N/A
SPLASH=splash10-0udi-0443459000-4fbfb2883fbc605eb31b
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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1341.48926	13.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009JCW
PEPMASS=603.497101
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=38.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 168.1866; sirius atomic difference: 12C, 24H; buddy atomic difference: 12C, 24H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009JCW
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JCW
SCANS=3835
ADDUCT=[M+H]+
EXACTMASS=602.48980137
FORMULA=N/A
SPLASH=splash10-0udi-0443449000-24bd2e79638cc0453a5d
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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106.0594	28.0
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1181.7583	18.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009JCX
PEPMASS=603.497454
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=38.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 168.187; sirius atomic difference: 10C, 26H; buddy atomic difference: 12C, 24H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009JCX
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JCX
SCANS=3836
ADDUCT=[M+H]+
EXACTMASS=602.49015408
FORMULA=N/A
SPLASH=splash10-0f79-1886797000-5da099c4002c9f9dc0df
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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607.58215	19.0
608.44037	33.0
741.35559	18.0
774.54376	16.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009JCY
PEPMASS=603.497536
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=38.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 168.187; sirius atomic difference: 10C, 26H; buddy atomic difference: 12C, 24H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009JCY
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JCY
SCANS=3837
ADDUCT=[M+H]+
EXACTMASS=602.49023648
FORMULA=N/A
SPLASH=splash10-0f79-0756679000-078a6b2335c3b2997326
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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1061.1416	21.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009JCZ
PEPMASS=603.497623
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=38.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 168.1871; sirius atomic difference: 10C, 26H; buddy atomic difference: 12C, 24H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009JCZ
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JCZ
SCANS=3838
ADDUCT=[M+H]+
EXACTMASS=602.49032286
FORMULA=N/A
SPLASH=splash10-0udi-1664459000-daa60f4f6022f215c26b
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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1008.47729	23.0
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1053.08289	16.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009JD0
PEPMASS=603.497722
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=38.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 168.1872; sirius atomic difference: 10C, 26H; buddy atomic difference: 12C, 24H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009JD0
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JD0
SCANS=3839
ADDUCT=[M+H]+
EXACTMASS=602.4904219
FORMULA=N/A
SPLASH=splash10-0udr-1765479000-510c8c4c46f600d127d2
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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1216.52747	19.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009JD1
PEPMASS=603.497789
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=38.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 168.1873; sirius atomic difference: 10C, 26H; buddy atomic difference: 12C, 24H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009JD1
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JD1
SCANS=3840
ADDUCT=[M+H]+
EXACTMASS=602.4904894800001
FORMULA=N/A
SPLASH=splash10-0udi-0465549000-86cb4cd60b3ed1cc547a
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009JD2
PEPMASS=603.49789
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=38.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 168.1874; sirius atomic difference: 12C, 24H; buddy atomic difference: 12C, 24H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009JD2
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JD2
SCANS=3841
ADDUCT=[M+H]+
EXACTMASS=602.49058959
FORMULA=N/A
SPLASH=splash10-0udi-0433359000-c88504d857073dca2f12
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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862.2359	42.0
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1179.84229	17.0
1186.0863	15.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009JD3
PEPMASS=603.497981
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=38.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 168.1875; sirius atomic difference: 12C, 24H; buddy atomic difference: 12C, 24H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009JD3
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JD3
SCANS=3842
ADDUCT=[M+H]+
EXACTMASS=602.49068062
FORMULA=N/A
SPLASH=splash10-0udi-0433359000-5c1dc6de2be4a638e75b
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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608.48309	38.0
611.60211	15.0
613.54407	30.0
853.58514	12.0
1190.78235	12.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009JD4
PEPMASS=603.498128
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=38.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 168.1876; sirius atomic difference: 10C, 26H; buddy atomic difference: 12C, 24H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009JD4
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JD4
SCANS=3843
ADDUCT=[M+H]+
EXACTMASS=602.49082765
FORMULA=N/A
SPLASH=splash10-0udi-1645459000-17b579e65e5263a73a23
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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90.26048	40.0
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92.05323	30.0
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97.10023	76.0
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135.11946	89.0
137.08696	23.0
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161.1312	50.0
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167.14223	33.0
171.10092	16.0
172.36456	17.0
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174.13734	26.0
175.11412	28.0
175.14597	101.0
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179.14252	28.0
181.10445	21.0
181.12895	52.0
181.1662	29.0
181.7654	27.0
182.1069	19.0
184.07957	25.0
191.16383	15.0
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195.05226	23.0
195.09964	30.0
195.14041	72.0
196.12402	25.0
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207.14127	26.0
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210.1967	17.0
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216.18402	23.0
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009JD5
PEPMASS=603.498162
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=38.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 168.1877; sirius atomic difference: 14C, 20H, 2N, -3O; buddy atomic difference: 12C, 24H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009JD5
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JD5
SCANS=3844
ADDUCT=[M+H]+
EXACTMASS=602.49086182
FORMULA=N/A
SPLASH=splash10-0udi-0544459000-df387d79921a87b06b24
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009JD6
PEPMASS=603.498268
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=38.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 168.1878; sirius atomic difference: 10C, 26H; buddy atomic difference: 12C, 24H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009JD6
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JD6
SCANS=3845
ADDUCT=[M+H]+
EXACTMASS=602.49096825
FORMULA=N/A
SPLASH=splash10-0udr-0666669000-5146798b759594d7c66c
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009JD7
PEPMASS=603.498571
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=38.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 168.1881; sirius atomic difference: 12C, 24H; buddy atomic difference: 12C, 24H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009JD7
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JD7
SCANS=3846
ADDUCT=[M+H]+
EXACTMASS=602.4912714
FORMULA=N/A
SPLASH=splash10-0udi-0444339000-dd4680e9d5a22962006e
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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1006.14691	24.0
1571.60657	23.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009JD8
PEPMASS=603.498538
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=38.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 168.188; sirius atomic difference: 10C, 26H; buddy atomic difference: 12C, 24H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009JD8
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JD8
SCANS=3847
ADDUCT=[M+H]+
EXACTMASS=602.49123807
FORMULA=N/A
SPLASH=splash10-0udi-0445469000-ac6a31c07e49dcfec273
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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1451.74365	26.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009JD9
PEPMASS=603.498549
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=38.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 168.188; sirius atomic difference: 10C, 26H; buddy atomic difference: 12C, 24H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009JD9
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JD9
SCANS=3848
ADDUCT=[M+H]+
EXACTMASS=602.49124871
FORMULA=N/A
SPLASH=splash10-0udi-0966678000-5c7096bb8cbc2533ae34
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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1013.52832	13.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009JDA
PEPMASS=603.49876
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=38.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 168.1883; sirius atomic difference: 10C, 26H; buddy atomic difference: 12C, 24H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009JDA
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JDA
SCANS=3849
ADDUCT=[M+H]+
EXACTMASS=602.49145979
FORMULA=N/A
SPLASH=splash10-0udi-0767589000-e2d4274e217cc56d7b8f
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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988.26385	21.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009JDB
PEPMASS=603.498753
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=38.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 168.1883; sirius atomic difference: 10C, 26H; buddy atomic difference: 12C, 24H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009JDB
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JDB
SCANS=3850
ADDUCT=[M+H]+
EXACTMASS=602.4914529600001
FORMULA=N/A
SPLASH=splash10-0udi-0455569000-f5b8244b0e4d495f4290
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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608.58826	18.0
787.37048	11.0
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853.61029	24.0
917.02075	19.0
966.0614	13.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009JDC
PEPMASS=603.498739
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=38.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 168.1882; sirius atomic difference: 12C, 24H; buddy atomic difference: 12C, 24H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009JDC
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JDC
SCANS=3851
ADDUCT=[M+H]+
EXACTMASS=602.49143923
FORMULA=N/A
SPLASH=splash10-0udi-1565559000-e540affcf6a2c92efb76
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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1016.43823	33.0
1061.71509	28.0
1546.0675	14.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009JDD
PEPMASS=603.498765
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=38.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 168.1883; sirius atomic difference: 10C, 26H; buddy atomic difference: 12C, 24H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009JDD
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JDD
SCANS=3852
ADDUCT=[M+H]+
EXACTMASS=602.49146522
FORMULA=N/A
SPLASH=splash10-0udi-1565559000-1299cc007344e51b5241
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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85.06565	24.0
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END IONS

BEGIN IONS
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=38.0
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SEQ=*..*
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DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
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USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JDE
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009JDF
PEPMASS=603.49899
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=38.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
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IONMODE=Positive
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DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
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SUBMITUSER=N/A
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009JDG
PEPMASS=603.499046
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=38.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 168.1885; sirius atomic difference: 12C, 24H; buddy atomic difference: 12C, 24H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009JDG
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JDG
SCANS=3855
ADDUCT=[M+H]+
EXACTMASS=602.4917463300001
FORMULA=N/A
SPLASH=splash10-0udi-0767469000-09d335ca2c64f85dc868
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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892.27063	24.0
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988.2215	14.0
1005.24738	33.0
1049.05029	32.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009JDH
PEPMASS=603.499448
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=38.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 168.1889; sirius atomic difference: 10C, 26H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009JDH
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JDH
SCANS=3856
ADDUCT=[M+H]+
EXACTMASS=602.49214754
FORMULA=N/A
SPLASH=splash10-0udr-0665659000-ca16e904cc94a358e359
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009JDI
PEPMASS=603.499405
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=38.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 168.1889; sirius atomic difference: 10C, 26H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009JDI
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JDI
SCANS=3857
ADDUCT=[M+H]+
EXACTMASS=602.49210463
FORMULA=N/A
SPLASH=splash10-0udr-0454669000-ea49222efcc6ad4bff02
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009JDJ
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CHARGE=1
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DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
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USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JDJ
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FORMULA=N/A
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MS2_EXPLAINED_INTENSITY=N/A
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1999.84412	14.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009JDK
PEPMASS=603.499888
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=38.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 168.1894; sirius atomic difference: 10C, 26H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009JDK
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JDK
SCANS=3859
ADDUCT=[M+H]+
EXACTMASS=602.4925876
FORMULA=N/A
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MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009JDL
PEPMASS=603.499844
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=38.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 168.1893; sirius atomic difference: 10C, 26H; buddy atomic difference: 12C, 24H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009JDL
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JDL
SCANS=3860
ADDUCT=[M+H]+
EXACTMASS=602.49254434
FORMULA=N/A
SPLASH=splash10-0udi-0355559000-d2749a247a60886f54d3
MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009JDM
PEPMASS=603.499821
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=38.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 168.1893; sirius atomic difference: 10C, 26H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009JDM
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JDM
SCANS=3861
ADDUCT=[M+H]+
EXACTMASS=602.49252111
FORMULA=N/A
SPLASH=splash10-0udr-0758859000-b30146583cbf4222e7f3
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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882.47162	32.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009JDN
PEPMASS=603.500053
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=38.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 168.1896; sirius atomic difference: 12C, 24H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009JDN
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JDN
SCANS=3862
ADDUCT=[M+H]+
EXACTMASS=602.49275307
FORMULA=N/A
SPLASH=splash10-0udr-0657579000-2c5f8581f8b843578358
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009JDO
PEPMASS=603.500075
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=38.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 168.1896; sirius atomic difference: 12C, 24H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009JDO
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JDO
SCANS=3863
ADDUCT=[M+H]+
EXACTMASS=602.4927752
FORMULA=N/A
SPLASH=splash10-0udi-1676459000-c52f590c8b9a2c4aecdd
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009JDP
PEPMASS=603.500179
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=38.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 168.1897; sirius atomic difference: 10C, 26H; buddy atomic difference: 12C, 24H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009JDP
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JDP
SCANS=3864
ADDUCT=[M+H]+
EXACTMASS=602.49287947
FORMULA=N/A
SPLASH=splash10-0udi-0445459000-144cb73b9d4cc80e4777
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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557.45648	22.0
559.46252	45.0
560.47021	11.0
562.47723	23.0
571.51117	25.0
573.52783	21.0
582.56024	26.0
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585.48285	228.0
586.49634	90.0
587.50525	150.0
588.34473	19.0
588.51007	33.0
589.52411	67.0
590.6026	21.0
599.49359	18.0
600.33069	22.0
600.46985	133.0
600.55878	30.0
601.40442	21.0
601.48315	436.0
602.48584	181.0
602.62311	14.0
603.36969	15.0
603.42151	123.0
603.49237	213.0
604.41492	29.0
604.49652	177.0
604.56439	43.0
604.64771	23.0
605.32184	18.0
605.4765	13.0
605.54272	66.0
605.69781	15.0
605.73535	38.0
606.44006	43.0
606.48352	43.0
606.52155	54.0
607.47357	50.0
608.48682	46.0
609.44568	18.0
633.29596	38.0
876.71021	26.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009JDQ
PEPMASS=603.500152
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=38.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 168.1897; sirius atomic difference: 12C, 24H; buddy atomic difference: 12C, 24H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009JDQ
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JDQ
SCANS=3865
ADDUCT=[M+H]+
EXACTMASS=602.49285192
FORMULA=N/A
SPLASH=splash10-0udi-0545549000-3a3776aced19fb047200
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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88.03674	12.0
88.65805	36.0
93.06973	25.0
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106.0652	21.0
115.11607	19.0
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121.06536	37.0
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123.08033	27.0
123.11821	27.0
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135.96555	20.0
136.91724	25.0
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157.06125	24.0
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160.08611	17.0
161.09682	17.0
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177.12909	40.0
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187.14441	22.0
188.1391	21.0
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191.14009	24.0
191.18163	18.0
192.94949	15.0
194.12833	25.0
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196.1241	34.0
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198.02202	44.0
199.15092	37.0
201.09209	39.0
201.16373	76.0
203.19394	41.0
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248.25162	20.0
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278.2153	34.0
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283.24396	14.0
285.22	23.0
285.8042	14.0
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608.53369	15.0
609.41968	16.0
609.83502	15.0
699.91992	25.0
970.00494	30.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009JDR
PEPMASS=603.500458
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=38.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 168.19; sirius atomic difference: 12C, 24H; buddy atomic difference: 12C, 24H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009JDR
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JDR
SCANS=3866
ADDUCT=[M+H]+
EXACTMASS=602.49315782
FORMULA=N/A
SPLASH=splash10-0udi-1454459000-42ce3e5aa9de8fb638f4
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
77.03964	33.0
81.06736	93.0
83.08337	38.0
95.06552	27.0
95.08633	55.0
97.06062	36.0
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117.0754	27.0
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131.08633	26.0
133.10004	29.0
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143.07497	31.0
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1008.1178	26.0
1008.59235	31.0
1008.93549	46.0
1025.7533	13.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009JDS
PEPMASS=603.500805
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=38.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 168.1903; sirius atomic difference: 12C, 24H; buddy atomic difference: 12C, 24H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009JDS
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JDS
SCANS=3867
ADDUCT=[M+H]+
EXACTMASS=602.49350474
FORMULA=N/A
SPLASH=splash10-0udr-1689588000-314af67717c6d2375135
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009JDT
PEPMASS=603.500897
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=38.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 168.1904; sirius atomic difference: 10C, 26H; buddy atomic difference: 12C, 24H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009JDT
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JDT
SCANS=3868
ADDUCT=[M+H]+
EXACTMASS=602.49359684
FORMULA=N/A
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MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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997.6748	22.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009JDU
PEPMASS=603.528809
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 168.2183) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009JDU
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JDU
SCANS=3869
ADDUCT=[M+H]+
EXACTMASS=602.52150859375
FORMULA=N/A
SPLASH=splash10-0uxr-0394025000-e0b1bfe07c367dbfc6be
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap Velos
IONIZATION=ESI
CHROMATOGRAPHY=LC
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BEGIN IONS
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END IONS

BEGIN IONS
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BEGIN IONS
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EXACTMASS=604.50440409
FORMULA=N/A
SPLASH=splash10-0f79-0685769000-c4700fed59bf4294f402
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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816.10162	28.0
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009JE0
PEPMASS=605.513454
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=38.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 170.203; sirius atomic difference: 11C, 26H, 2N, -1O; buddy atomic difference: 12C, 26H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009JE0
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JE0
SCANS=3875
ADDUCT=[M+H]+
EXACTMASS=604.50615437
FORMULA=N/A
SPLASH=splash10-0udi-0543449000-0d058e79b951954ae7da
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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610.46893	21.0
624.20123	14.0
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1103.70544	14.0
1183.82983	26.0
1190.29614	27.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009JE1
PEPMASS=605.516058
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=38.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 170.2056; sirius atomic difference: 10C, 28H; buddy atomic difference: 12C, 26H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009JE1
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JE1
SCANS=3876
ADDUCT=[M+H]+
EXACTMASS=604.50875788
FORMULA=N/A
SPLASH=splash10-0f79-1687697000-68990fdeb700bf1014ab
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009JE2
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DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
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USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JE2
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MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Bruker
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END IONS

BEGIN IONS
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PEPMASS=605.517559
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=38.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
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SPECTRUMID=GNPS2LIB00000009JE3
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JE3
SCANS=3878
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EXACTMASS=604.51025886
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MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
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END IONS

BEGIN IONS
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=38.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
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IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
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PUBMED=N/A
SUBMITUSER=N/A
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USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JE4
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ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
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INCHI=N/A
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END IONS

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BEGIN IONS
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BEGIN IONS
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=38.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 172.2199; sirius atomic difference: 12C, 28H; buddy atomic difference: 12C, 28H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
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USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JE9
SCANS=3884
ADDUCT=[M+H]+
EXACTMASS=606.52305128
FORMULA=N/A
SPLASH=splash10-0a4i-0344259000-ba03df7727e380006cff
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

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PEPMASS=609.435078
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=38.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 174.1246) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009JEA
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JEA
SCANS=3885
ADDUCT=[M+H]+
EXACTMASS=608.42777806
FORMULA=N/A
SPLASH=splash10-03di-1797835000-97af48c7941af5198eae
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
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FRAGMENTATION_METHOD=N/A
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009JED
PEPMASS=609.487369
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 174.1769; sirius atomic difference: 14C, 22H, -1O; buddy atomic difference: 14C, 22H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009JED
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JED
SCANS=3888
ADDUCT=[M+H]+
EXACTMASS=608.48006919
FORMULA=N/A
SPLASH=splash10-0a4i-2963100000-501d9714aff4469e9d4b
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009JEE
PEPMASS=611.362247
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=38.0
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FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 176.0517) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009JEE
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JEE
SCANS=3889
ADDUCT=[M+H]+
EXACTMASS=610.3549467
FORMULA=N/A
SPLASH=splash10-056u-0459131000-3eb8f8b93d1c78accfd0
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
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BEGIN IONS
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DATACOLLECTOR=helenamrusso
SMILES=N/A
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MS2_EXPLAINED_INTENSITY=N/A
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END IONS

BEGIN IONS
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=38.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
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USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JEG
SCANS=3891
ADDUCT=[M+H]+
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FORMULA=N/A
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MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
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END IONS

BEGIN IONS
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PEPMASS=611.92513
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=38.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 176.6146) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009JEH
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JEH
SCANS=3892
ADDUCT=[M+H]+
EXACTMASS=610.91783042
FORMULA=N/A
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MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
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CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
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INCHIAUX=N/A
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613.28284	32.5
614.19788	7.5
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009JEJ
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END IONS

BEGIN IONS
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663.86719	10.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009JEL
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DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
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889.42181	33.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009JEM
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COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
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SPECTRUMID=GNPS2LIB00000009JEM
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JEM
SCANS=3897
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MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
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END IONS

BEGIN IONS
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CHARGE=1
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SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
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ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
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DATACOLLECTOR=helenamrusso
SMILES=N/A
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END IONS

BEGIN IONS
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PEPMASS=613.481917
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=37.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 178.1714; sirius atomic difference: 11C, 24H; buddy atomic difference: 13C, 22H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009JEO
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JEO
SCANS=3899
ADDUCT=[M+H]+
EXACTMASS=612.47461657
FORMULA=N/A
SPLASH=splash10-03di-0976122000-ca577c6bf4af18e097eb
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009JEP
PEPMASS=613.481323
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 178.1708; sirius atomic difference: 11C, 24H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009JEP
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JEP
SCANS=3900
ADDUCT=[M+H]+
EXACTMASS=612.4740232400001
FORMULA=N/A
SPLASH=splash10-03dj-3932014000-77f9e7f2a049b9aac32c
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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617.83398	23.0
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009JEQ
PEPMASS=613.481384
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 178.1709; sirius atomic difference: 13C, 22H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009JEQ
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JEQ
SCANS=3901
ADDUCT=[M+H]+
EXACTMASS=612.47408428
FORMULA=N/A
SPLASH=splash10-00bi-1953610000-c0472d157bd23e1b205b
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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615.09979	72.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009JER
PEPMASS=613.481641
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=37.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 178.1711; sirius atomic difference: 11C, 24H; buddy atomic difference: 13C, 22H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009JER
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JER
SCANS=3902
ADDUCT=[M+H]+
EXACTMASS=612.47434078
FORMULA=N/A
SPLASH=splash10-03di-0695222000-9196c2f7ce5d1a7df36b
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
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FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
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USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JES
SCANS=3903
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EXACTMASS=612.47443155
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CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009JET
PEPMASS=613.482056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
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NAME=Candidate bile acid C26_dihydroxy (delta mass 178.1716; sirius atomic difference: 13C, 22H; buddy atomic difference: 13C, 22H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
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SPECTRUMID=GNPS2LIB00000009JET
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JET
SCANS=3904
ADDUCT=[M+H]+
EXACTMASS=612.47475566
FORMULA=N/A
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MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_MODEL=maXis impact
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009JEU
PEPMASS=613.482056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
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SPECTRUMID=GNPS2LIB00000009JEU
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JEU
SCANS=3905
ADDUCT=[M+H]+
EXACTMASS=612.47475566
FORMULA=N/A
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MS2_EXPLAINED_INTENSITY=N/A
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953.58167	31.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009JEV
PEPMASS=613.482423
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=37.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 178.1719; sirius atomic difference: 11C, 24H; buddy atomic difference: 13C, 22H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009JEV
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JEV
SCANS=3906
ADDUCT=[M+H]+
EXACTMASS=612.47512334
FORMULA=N/A
SPLASH=splash10-03di-0898343000-7df6d850987e285d4710
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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1257.59351	36.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009JEW
PEPMASS=613.482605
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 178.1721; sirius atomic difference: 13C, 22H; buddy atomic difference: 13C, 22H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009JEW
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JEW
SCANS=3907
ADDUCT=[M+H]+
EXACTMASS=612.47530498
FORMULA=N/A
SPLASH=splash10-03di-5932225000-b5456a45925700e5309b
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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942.7785	49.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009JEX
PEPMASS=613.48338
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=38.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 178.1729; sirius atomic difference: 11C, 24H; buddy atomic difference: 13C, 22H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009JEX
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JEX
SCANS=3908
ADDUCT=[M+H]+
EXACTMASS=612.4760799100001
FORMULA=N/A
SPLASH=splash10-03di-0666259000-12ada10f80713c4a9ceb
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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558.87122	15.0
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611.63715	14.0
611.8692	15.0
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613.33514	17.0
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613.48016	553.0
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614.49408	337.0
615.49261	55.0
616.03516	14.0
616.46997	28.0
1012.45959	27.0
1023.02161	14.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009JEY
PEPMASS=613.514182
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=38.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 178.2037; sirius atomic difference: 14C, 26H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009JEY
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JEY
SCANS=3909
ADDUCT=[M+H]+
EXACTMASS=612.5068822000001
FORMULA=N/A
SPLASH=splash10-03di-0000009000-710192979478eed83224
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
133.06483	25.0
137.09654	26.0
151.14835	23.0
209.07454	20.0
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241.18147	20.0
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616.53137	60.0
617.43555	22.0
617.51965	32.0
618.49048	19.0
619.41089	21.0
1013.95441	31.0
1043.3949	32.0
1863.29858	12.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009JEZ
PEPMASS=613.516179
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=38.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 178.2057; sirius atomic difference: 10C, 22H, 1B, 3N, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009JEZ
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JEZ
SCANS=3910
ADDUCT=[M+H]+
EXACTMASS=612.50887926
FORMULA=N/A
SPLASH=splash10-03di-0000019000-d7c6a8292b288bd1e2dd
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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110.10555	29.0
123.12021	16.0
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195.14056	24.0
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227.4713	41.0
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347.30075	23.0
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568.45697	17.0
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570.39136	20.0
571.50427	29.0
573.76654	24.0
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598.39288	23.0
610.34039	49.0
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610.56573	17.0
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611.41901	26.0
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613.51355	1105.0
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614.11407	35.0
614.46313	35.0
614.51794	403.0
615.45825	28.0
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616.48444	25.0
616.53741	70.0
617.45544	28.0
617.5506	52.0
618.49573	23.0
619.40576	14.0
621.98676	12.0
1036.71753	26.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009JF0
PEPMASS=613.518475
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 178.208; sirius atomic difference: 14C, 26H, -1O; buddy atomic difference: 14C, 26H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009JF0
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JF0
SCANS=3911
ADDUCT=[M+H]+
EXACTMASS=612.51117548
FORMULA=N/A
SPLASH=splash10-0a4j-2974221000-fa31fb2e09915458b786
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
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PEPMASS=615.337944
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=38.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 180.0274) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009JF1
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JF1
SCANS=3912
ADDUCT=[M+H]+
EXACTMASS=614.33064437
FORMULA=N/A
SPLASH=splash10-00or-0589764000-bd5d1caaf3464545f10a
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
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BEGIN IONS
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BEGIN IONS
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DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009JF4
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JF4
SCANS=3915
ADDUCT=[M+H]+
EXACTMASS=614.47762432
FORMULA=N/A
SPLASH=splash10-014r-0966123000-aaecbd4bd23d3b5dd549
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009JF5
PEPMASS=615.485901
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=37.3097
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 180.1754) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009JF5
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JF5
SCANS=3916
ADDUCT=[M+H]+
EXACTMASS=614.47860088
FORMULA=N/A
SPLASH=splash10-014r-0898234000-4718afe8506822264590
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=impact
IONIZATION=ESI
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009JF6
PEPMASS=615.487427
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=37.3097
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 180.1769; sirius atomic difference: 13C, 24H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009JF6
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JF6
SCANS=3917
ADDUCT=[M+H]+
EXACTMASS=614.48012676
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SPLASH=splash10-014r-0955135000-b1e2d6d22ac21abfae48
MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_MODEL=impact
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009JF7
PEPMASS=615.487854
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=37.3098
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 180.1774; sirius atomic difference: 13C, 24H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009JF7
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JF7
SCANS=3918
ADDUCT=[M+H]+
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009JF8
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DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
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USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JF8
SCANS=3919
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FORMULA=N/A
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MS2_EXPLAINED_INTENSITY=N/A
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009JF9
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COLLISION_ENERGY=37.3098
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009JF9
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JF9
SCANS=3920
ADDUCT=[M+H]+
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MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=impact
IONIZATION=ESI
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617.49725	629.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009JFA
PEPMASS=615.493408
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
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SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
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DATACOLLECTOR=helenamrusso
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INCHI=N/A
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USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JFA
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MS2_EXPLAINED_INTENSITY=N/A
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618.51819	43.0
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009JFB
PEPMASS=615.49823
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=37.31
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
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SPECTRUMID=GNPS2LIB00000009JFB
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JFB
SCANS=3922
ADDUCT=[M+H]+
EXACTMASS=614.49092998
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009JFC
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 180.1844; sirius atomic difference: 11C, 26H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009JFC
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JFC
SCANS=3923
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EXACTMASS=614.48757305
FORMULA=N/A
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MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

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END IONS

BEGIN IONS
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BEGIN IONS
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END IONS

BEGIN IONS
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BEGIN IONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
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FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
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SPECTRUMID=GNPS2LIB00000009JFK
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JFK
SCANS=3931
ADDUCT=[M+H]+
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618.51001	230.0
1886.40381	53.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009JFL
PEPMASS=615.497131
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 180.1866; sirius atomic difference: 13C, 24H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009JFL
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JFL
SCANS=3932
ADDUCT=[M+H]+
EXACTMASS=614.48983135
FORMULA=N/A
SPLASH=splash10-014i-6953115000-2a3f9e74aa12749632ec
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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616.63739	27.0
617.49969	112.0
618.51215	44.0
963.64435	33.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009JFM
PEPMASS=615.497498
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 180.187; sirius atomic difference: 11C, 26H; buddy atomic difference: 13C, 24H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009JFM
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JFM
SCANS=3933
ADDUCT=[M+H]+
EXACTMASS=614.4901975600001
FORMULA=N/A
SPLASH=splash10-014i-5954106000-1a81f8cc8d2e8f29b539
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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50.5234	53.0
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615.41235	53.0
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616.21716	22.0
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617.49786	45.0
618.43719	44.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009JFN
PEPMASS=615.497771
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=37.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 180.1873; sirius atomic difference: 3C, 20H, 2B, 4N, 3O; buddy atomic difference: 13C, 24H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009JFN
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JFN
SCANS=3934
ADDUCT=[M+H]+
EXACTMASS=614.49047101
FORMULA=N/A
SPLASH=splash10-014i-0592364000-dff1a77fa52ab6851aca
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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617.50336	66.0
618.30145	99.0
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622.02576	162.0
1026.67188	46.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009JFO
PEPMASS=615.497882
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=37.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 180.1874; sirius atomic difference: 11C, 26H; buddy atomic difference: 13C, 24H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009JFO
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JFO
SCANS=3935
ADDUCT=[M+H]+
EXACTMASS=614.49058196
FORMULA=N/A
SPLASH=splash10-014i-1987015000-8478c5e63e69e97ee1c7
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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483.27438	81.0
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501.39444	100.0
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517.39282	127.0
520.41052	89.0
523.44958	374.0
524.46674	101.0
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540.00458	95.0
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559.48633	100.0
597.4906	617.0
598.4892	585.0
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613.29083	120.0
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614.31769	160.0
614.52222	122.0
615.2597	77.0
615.34192	141.0
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616.39362	90.0
616.50317	1506.0
617.2774	87.0
617.34143	111.0
617.40137	177.0
617.46783	439.0
617.508	545.0
618.31134	91.0
618.47333	112.0
619.28998	139.0
619.40338	106.0
619.47131	100.0
622.03455	353.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009JFP
PEPMASS=615.498293
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=37.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 180.1878; sirius atomic difference: 11C, 26H; buddy atomic difference: 13C, 24H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009JFP
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JFP
SCANS=3936
ADDUCT=[M+H]+
EXACTMASS=614.49099253
FORMULA=N/A
SPLASH=splash10-014i-1736039000-e87f8e9ee6847856b212
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
79.05566	130.0
81.07051	227.0
83.08662	83.0
91.05289	77.0
95.08539	415.0
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107.08646	122.0
109.10133	493.0
119.08513	193.0
121.10196	286.0
123.11797	372.0
131.0854	269.0
133.1022	358.0
134.10106	77.0
135.11696	399.0
137.13094	165.0
138.1369	108.0
139.11481	81.0
145.10252	137.0
147.11557	427.0
149.13092	471.0
151.11145	108.0
151.14789	116.0
159.11728	139.0
161.13103	212.0
162.13472	78.0
163.11444	94.0
163.14876	267.0
171.11508	81.0
173.13109	269.0
175.14977	272.0
176.15282	82.0
179.17273	83.0
183.118	82.0
185.13031	90.0
189.16576	135.0
191.18123	77.0
199.14551	178.0
203.14211	87.0
205.19482	102.0
219.20877	96.0
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233.19229	104.0
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241.18823	206.0
243.20853	119.0
245.22087	83.0
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279.19583	87.0
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287.23932	109.0
295.23639	106.0
301.25385	254.0
313.26562	84.0
315.26938	102.0
317.24945	112.0
319.26239	97.0
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323.26575	89.0
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335.20135	96.0
335.25845	1135.0
336.2597	215.0
337.27527	1206.0
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339.28833	300.0
340.29419	165.0
343.29813	100.0
347.28809	131.0
351.27225	79.0
357.31262	105.0
361.2692	79.0
371.34036	102.0
373.30807	88.0
377.3089	97.0
385.34839	83.0
387.33231	77.0
393.30737	83.0
393.96698	100.0
403.31375	78.0
417.33099	87.0
457.35858	98.0
475.34955	103.0
489.35364	120.0
490.40018	89.0
491.38052	121.0
503.4093	154.0
505.39542	86.0
517.39606	186.0
519.40674	108.0
523.45471	435.0
524.45288	250.0
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542.46161	133.0
545.42535	160.0
597.4892	945.0
598.48999	418.0
599.50165	144.0
615.37274	99.0
615.5	4238.0
616.5011	1878.0
617.50531	543.0
618.50092	143.0
619.37518	113.0
619.42987	87.0
622.0296	364.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009JFQ
PEPMASS=615.49823
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=40.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 180.1877; sirius atomic difference: 11C, 26H; buddy atomic difference: 13C, 24H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009JFQ
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JFQ
SCANS=3937
ADDUCT=[M+H]+
EXACTMASS=614.490929980469
FORMULA=N/A
SPLASH=splash10-05aj-5922100000-354e7bfe98c52f47c0c0
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
30.91191	7.3
54.21995	106.1
55.05357	715.5
55.08184	28.5
55.09273	28.2
57.06746	180.1
57.08282	15.0
57.21082	14.3
67.05354	721.7
67.07537	25.0
67.09769	23.0
67.25861	68.4
69.06991	360.5
71.29128	25.1
81.0703	830.8
81.11726	34.2
81.12977	74.2
81.41631	19.0
83.08504	349.3
83.14658	7.0
91.05371	383.7
91.09193	10.1
93.06921	370.2
93.12157	14.0
95.08504	582.1
95.12606	33.6
95.13641	34.2
95.21715	108.2
95.24426	11.0
95.26006	26.6
95.34731	6.4
95.43835	71.0
95.47722	38.6
97.10091	476.8
97.13585	12.4
105.06725	41.8
105.19052	23.6
107.08791	171.5
109.10034	710.2
109.13244	33.5
109.2698	33.7
111.11686	255.2
111.17329	9.0
119.08723	415.5
119.14594	23.0
121.10123	545.0
121.12464	56.4
121.14839	19.6
121.19173	77.4
123.11609	640.5
123.17382	31.4
123.26998	25.5
125.0967	261.5
125.119	35.1
125.13826	17.5
129.05412	197.2
129.11182	12.0
131.08585	67.4
133.10196	625.5
133.16078	29.4
133.19781	6.8
133.41745	36.3
133.49129	70.4
135.1143	368.6
135.29333	17.5
135.48387	24.9
137.09651	72.0
143.1539	72.6
145.10051	375.5
147.08142	225.4
147.11589	556.7
147.16711	100.1
147.23067	5.0
147.5537	5.1
149.12813	178.3
157.10309	256.2
157.15823	15.5
161.13217	310.2
161.15923	40.9
161.21159	8.7
161.44124	13.6
163.1498	87.5
165.12421	123.5
172.37297	30.0
172.42741	25.4
173.12726	71.1
174.66263	48.6
175.01614	15.4
175.1468	255.4
175.19557	14.2
179.1765	82.3
179.20407	73.0
185.13379	165.6
185.16225	18.9
185.18346	17.1
185.19757	18.1
187.14775	620.4
187.21553	38.2
189.16452	157.1
191.14188	112.2
191.18059	107.7
191.41147	65.3
201.16039	127.5
201.18857	9.1
201.51208	37.0
207.20831	119.1
213.66966	61.0
215.58961	47.4
217.60727	18.1
217.62238	17.3
219.32837	63.0
233.18762	219.9
233.24739	10.1
233.30603	81.1
233.60143	14.0
233.72879	16.1
241.12508	183.9
246.19099	65.6
247.94513	50.0
251.38635	27.6
258.1051	110.5
258.18954	8.0
259.20691	84.9
261.21887	205.3
261.58304	103.6
273.56512	28.1
275.23776	77.3
275.89658	20.9
277.21854	89.0
277.23343	53.2
277.25983	7.1
285.25665	24.8
289.25558	264.0
289.29977	42.0
291.21634	59.0
292.24335	54.0
293.2486	115.2
295.22244	104.3
295.34109	6.0
297.96588	30.4
299.27463	149.1
299.30948	16.0
299.36926	8.1
300.34467	21.0
303.16806	50.1
303.26401	156.1
303.32083	12.2
303.52277	107.3
305.14313	14.2
307.85318	20.2
310.26395	126.7
310.31558	10.2
317.25229	39.0
329.28418	202.4
329.33206	39.1
329.36456	22.1
331.30261	43.8
335.26007	109.5
336.26266	103.5
337.27783	30.5
337.62506	54.0
338.12729	29.9
341.27966	39.5
341.62253	25.6
342.90933	30.3
343.302	165.9
343.41412	7.0
347.29532	177.9
347.33893	28.0
347.40976	5.0
351.13586	123.4
359.46579	55.2
365.28525	224.2
365.36133	9.0
367.3013	88.8
373.30685	83.8
376.20328	232.6
376.25903	12.2
391.2818	120.1
391.33661	17.5
401.31161	37.0
407.6279	9.2
412.34509	45.0
413.34186	32.0
414.08655	39.2
415.31628	214.9
415.40793	9.0
417.30072	96.1
417.37732	8.0
425.33804	198.0
425.40048	14.0
425.4429	11.0
431.31335	36.3
433.29355	177.5
446.37155	44.2
449.19983	130.6
449.24542	13.0
459.69257	131.8
497.12222	44.6
497.15674	7.6
505.44571	51.0
523.44989	164.0
523.51208	22.7
523.56702	10.0
523.61444	10.0
541.42865	90.0
545.46368	13.1
559.48627	111.3
573.44928	207.4
597.48999	61.0
615.44287	184.0
615.50311	93.7
615.57898	12.2
618.4375	67.0
976.43872	23.8
1144.06079	157.9
1144.22327	5.1
1529.52136	57.9
1529.60156	6.1
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009JFR
PEPMASS=615.498653
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=37.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 180.1882; sirius atomic difference: 11C, 26H; buddy atomic difference: 13C, 24H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009JFR
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JFR
SCANS=3938
ADDUCT=[M+H]+
EXACTMASS=614.49135259
FORMULA=N/A
SPLASH=splash10-014r-1967125000-2143b8fb48529deb8838
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
69.06949	117.0
79.05263	346.0
81.06982	440.0
83.0854	146.0
93.07024	490.0
95.08573	903.0
96.09162	102.0
97.06375	408.0
97.10233	140.0
99.04505	89.0
99.08238	135.0
105.06969	217.0
107.08664	332.0
109.06505	81.0
109.10139	1005.0
110.10634	86.0
111.04646	86.0
111.11556	187.0
115.07537	181.0
117.06831	112.0
119.08588	420.0
121.06256	280.0
121.10084	921.0
122.10284	100.0
123.04176	1228.0
123.07992	470.0
123.11766	440.0
124.04751	127.0
127.07819	184.0
131.08676	308.0
132.08846	121.0
133.10075	655.0
135.11682	1121.0
136.12022	228.0
137.05724	603.0
137.09729	131.0
137.13283	373.0
138.06485	159.0
138.13507	149.0
139.07361	128.0
139.11398	163.0
141.09456	84.0
143.08342	196.0
145.10197	253.0
147.1167	459.0
149.09554	167.0
149.13216	913.0
150.09871	79.0
150.13647	157.0
151.07213	112.0
151.1118	190.0
151.14714	310.0
152.15269	94.0
155.06789	195.0
159.07858	79.0
159.11664	463.0
161.13222	442.0
162.13524	183.0
163.07619	142.0
163.11017	112.0
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164.08459	276.0
165.05182	186.0
165.12625	206.0
165.16411	90.0
168.99382	97.0
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175.14842	645.0
177.04968	85.0
177.09088	85.0
177.12949	134.0
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178.1667	114.0
179.06728	515.0
179.10484	225.0
179.1412	123.0
179.1794	257.0
181.04836	98.0
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183.06041	112.0
185.13248	95.0
187.11461	84.0
187.14914	212.0
188.15204	206.0
189.16365	259.0
191.14047	100.0
191.18341	276.0
193.08432	470.0
193.15544	94.0
194.08696	155.0
195.06299	88.0
195.09741	502.0
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199.14049	170.0
201.16179	133.0
203.1785	103.0
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209.07715	487.0
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210.0802	188.0
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213.144	123.0
215.18175	153.0
217.19754	261.0
219.13795	121.0
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222.11629	125.0
223.06334	105.0
223.09355	403.0
224.09938	179.0
227.08788	86.0
229.19716	109.0
231.20827	178.0
233.18747	90.0
233.22275	265.0
234.2301	93.0
235.09869	144.0
235.12926	189.0
236.12979	138.0
237.11081	452.0
237.14745	97.0
237.18321	111.0
239.08939	232.0
239.1235	130.0
239.17368	112.0
241.19212	153.0
243.17557	90.0
243.21056	364.0
244.21393	154.0
245.22653	135.0
246.22876	76.0
247.20085	128.0
247.24658	95.0
249.22237	148.0
251.08923	201.0
251.12416	231.0
252.13148	93.0
253.10175	309.0
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END IONS

BEGIN IONS
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DATACOLLECTOR=helenamrusso
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BEGIN IONS
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MSLEVEL=2
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
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SPECTRUMID=GNPS2LIB00000009JFT
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JFT
SCANS=3940
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MS2_EXPLAINED_INTENSITY=N/A
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009JFU
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=37.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 180.1886; sirius atomic difference: 11C, 26H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009JFU
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JFU
SCANS=3941
ADDUCT=[M+H]+
EXACTMASS=614.49182512
FORMULA=N/A
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MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009JFV
PEPMASS=615.499106
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=38.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 180.1886; sirius atomic difference: 11C, 26H; buddy atomic difference: 13C, 24H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009JFV
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JFV
SCANS=3942
ADDUCT=[M+H]+
EXACTMASS=614.49180625
FORMULA=N/A
SPLASH=splash10-014i-1555339000-a7e0527b231a9b98d292
MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
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1540.35608	32.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009JFW
PEPMASS=615.499258
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=37.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 180.1888; sirius atomic difference: 11C, 26H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009JFW
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JFW
SCANS=3943
ADDUCT=[M+H]+
EXACTMASS=614.49195811
FORMULA=N/A
SPLASH=splash10-014i-1966124000-4ca451a62398c6c80ec5
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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BEGIN IONS
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009JFY
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CHARGE=1
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FRAGMENTATION_METHOD=CID
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END IONS

BEGIN IONS
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=38.0
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SMILES=N/A
INCHI=N/A
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SCANS=3946
ADDUCT=[M+H]+
EXACTMASS=614.49217531
FORMULA=N/A
SPLASH=splash10-014i-0445149000-6a92954a8bec8f312ced
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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909.19061	25.0
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997.65515	16.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009JG0
PEPMASS=615.500959
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=38.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 180.1905; sirius atomic difference: 11C, 26H; buddy atomic difference: 13C, 24H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009JG0
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JG0
SCANS=3947
ADDUCT=[M+H]+
EXACTMASS=614.49365918
FORMULA=N/A
SPLASH=splash10-014i-0335239000-16c269b6b52e0f5e9060
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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833.50787	25.0
881.58673	18.0
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1031.31177	25.0
1055.72363	25.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009JG1
PEPMASS=615.501282
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=37.31
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 180.1908; sirius atomic difference: 11C, 26H; buddy atomic difference: 13C, 24H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009JG1
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JG1
SCANS=3948
ADDUCT=[M+H]+
EXACTMASS=614.49398174
FORMULA=N/A
SPLASH=splash10-014r-0977123000-8d2c1a71229f6fcc0c1d
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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93.06776	99.0
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616.43018	106.0
616.50122	934.0
617.51038	358.0
1393.81726	79.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009JG2
PEPMASS=615.502014
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=37.31
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 180.1915; sirius atomic difference: 11C, 26H; buddy atomic difference: 13C, 24H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009JG2
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JG2
SCANS=3949
ADDUCT=[M+H]+
EXACTMASS=614.4947141600001
FORMULA=N/A
SPLASH=splash10-014i-1988335000-465e0e558fdd2d525a85
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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BEGIN IONS
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BEGIN IONS
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END IONS

BEGIN IONS
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PEPMASS=615.504082
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=38.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 180.1936) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009JG6
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JG6
SCANS=3953
ADDUCT=[M+H]+
EXACTMASS=614.49678222
FORMULA=N/A
SPLASH=splash10-014i-2767359000-6c64372f199ca14bdc66
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
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CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
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BEGIN IONS
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END IONS

BEGIN IONS
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612.58002	86.0
613.47266	95.0
615.36823	185.0
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615.61798	92.0
616.50073	3119.0
617.40308	87.0
617.50562	754.0
618.50415	127.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009JGA
PEPMASS=615.534076
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=38.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 180.2236; sirius atomic difference: 14C, 28H, -1O; buddy atomic difference: 14C, 28H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009JGA
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JGA
SCANS=3957
ADDUCT=[M+H]+
EXACTMASS=614.52677638
FORMULA=N/A
SPLASH=splash10-03xr-0122229000-16c1c2664e53db290175
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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572.50812	78.0
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618.55676	41.0
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620.37048	22.0
621.51489	15.0
1023.21411	14.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009JGB
PEPMASS=615.53416
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=38.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 180.2237; sirius atomic difference: 14C, 28H, -1O; buddy atomic difference: 14C, 28H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009JGB
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JGB
SCANS=3958
ADDUCT=[M+H]+
EXACTMASS=614.52685964
FORMULA=N/A
SPLASH=splash10-014i-0122019000-e20206ad7bfa0a3ea6ef
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
90.05236	21.0
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107.0725	25.0
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115.0537	25.0
125.09698	30.0
143.0858	21.0
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153.14407	16.0
161.13165	23.0
161.38086	34.0
169.01796	20.0
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198.04544	22.0
201.02661	46.0
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203.1442	25.0
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214.16798	17.0
223.12613	50.0
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232.04424	22.0
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235.05257	14.0
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617.47949	48.0
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618.29022	24.0
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618.50824	16.0
618.54718	31.0
619.44446	72.0
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620.38507	29.0
620.41309	23.0
685.42017	16.0
758.52612	20.0
1024.32019	19.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009JGC
PEPMASS=615.534673
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=38.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 180.2242; sirius atomic difference: 14C, 28H, -1O; buddy atomic difference: 14C, 28H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009JGC
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JGC
SCANS=3959
ADDUCT=[M+H]+
EXACTMASS=614.527373
FORMULA=N/A
SPLASH=splash10-014i-0322239000-63abf324e56361b13382
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
79.05302	34.0
81.06955	22.0
83.08061	32.0
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112.11825	29.0
125.09663	35.0
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133.0966	21.0
135.11545	18.0
141.07184	21.0
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150.13408	19.0
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157.16013	28.0
160.12419	49.0
161.13756	65.0
165.16292	51.0
167.14955	24.0
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175.14767	69.0
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617.38885	32.0
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617.5509	175.0
618.07349	12.0
618.55865	41.0
618.59967	11.0
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619.62103	16.0
620.57593	14.0
620.8147	13.0
1054.48389	15.0
1183.68323	13.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009JGD
PEPMASS=617.513306
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 182.2028; sirius atomic difference: 13C, 26H; buddy atomic difference: 13C, 26H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009JGD
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JGD
SCANS=3960
ADDUCT=[M+H]+
EXACTMASS=616.506005664063
FORMULA=N/A
SPLASH=splash10-006t-1943121000-8914f0de269e9decd86a
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap Velos
IONIZATION=ESI
CHROMATOGRAPHY=LC
91.05411	4630.6
93.06979	13452.7
94.07276	474.6
95.08549	35913.5
96.08881	1544.6
97.06477	2738.3
97.10116	10622.2
98.06851	255.0
98.10427	602.8
99.08051	1769.6
105.04507	486.9
105.06998	8192.2
107.08568	14263.5
108.08931	493.8
109.06484	720.3
109.1013	26013.0
109.52847	204.3
110.10451	1141.7
111.08058	3015.8
111.11705	4624.0
111.88416	203.5
113.09631	1419.6
115.07494	421.4
117.07011	2451.0
119.0858	13298.3
120.08909	674.1
121.06621	514.5
121.10142	24196.7
122.10472	1432.9
122.41437	195.6
123.08067	1684.9
123.1171	15799.2
124.12044	875.6
125.0964	3243.4
125.13265	1043.4
127.0761	433.9
127.11188	1105.0
127.76743	176.0
129.05472	563.6
129.06953	720.6
129.0912	444.8
131.08585	8576.0
132.08911	463.4
133.10156	12753.8
134.10567	621.0
135.08064	761.9
135.11725	22253.5
136.12068	1284.7
137.0965	2258.4
137.13284	10688.8
138.1366	741.2
139.11217	2840.3
139.15019	188.6
141.06772	252.0
141.09161	594.2
141.12801	647.1
143.08559	1111.0
145.10159	10560.9
146.10509	690.5
147.11728	11215.2
148.12065	526.8
149.09645	1738.0
149.13289	16777.7
151.11212	1979.8
151.14851	7796.2
152.15152	357.6
153.08998	323.7
153.1279	2263.8
155.08519	266.5
157.10161	2182.5
159.11729	9549.3
160.12051	443.8
161.09668	452.8
161.1329	10833.6
162.13593	742.1
163.11189	1848.4
163.14862	12625.5
164.15199	854.3
165.12781	1808.0
165.16411	5060.0
166.16682	367.5
167.10777	378.1
167.14366	1099.4
169.10196	336.7
169.16211	270.1
169.33063	230.4
171.11723	3203.9
173.133	8956.4
173.8029	180.7
174.13622	695.3
175.11269	763.0
175.14861	9833.7
176.15211	552.1
177.12819	1760.2
177.16437	8075.0
178.16714	980.1
179.14365	1396.8
179.17979	2948.9
181.1021	498.6
181.12254	667.2
181.15918	1073.4
183.11757	696.7
185.13313	3534.0
187.1487	7807.9
187.75117	327.9
188.15143	807.3
189.1265	788.9
189.16446	6822.4
190.16742	502.3
191.14389	1510.4
191.18015	5456.0
192.18259	690.7
193.15965	1136.9
193.19566	2105.4
195.13853	1598.2
195.17479	742.5
197.13254	625.8
199.13934	2748.2
199.14542	2839.7
200.14909	229.0
201.16437	5272.6
202.16777	491.5
203.14369	1032.9
203.18022	4428.6
204.18391	424.2
205.15987	1821.3
205.19589	4504.0
206.19882	442.4
207.1382	509.5
207.175	1273.0
207.21111	1977.9
209.15434	1749.7
209.19002	489.9
211.14906	726.7
213.15048	4150.2
214.15475	457.0
215.17995	4070.0
216.18367	480.3
217.15916	610.2
217.19585	3004.1
219.17496	2658.7
219.21155	3983.3
221.15477	651.0
221.19025	1139.2
221.22728	2472.7
222.1931	233.8
223.17007	1897.0
223.20609	682.3
225.16466	562.0
227.16589	3407.8
228.18459	224.8
229.19574	3469.1
230.19977	286.2
231.17532	765.2
231.21144	2276.2
232.21268	251.0
233.15599	449.5
233.19087	2536.1
233.22704	4213.7
234.2316	579.3
235.17001	907.7
235.20605	1390.5
235.24307	2095.9
237.18594	1498.2
237.22237	682.5
239.17802	306.8
241.18037	2401.8
243.17778	333.3
243.21149	4500.6
244.21431	399.7
245.19031	1265.8
245.22734	2692.8
247.17059	433.5
247.20624	3901.9
247.24298	3699.3
248.20857	300.6
248.24713	314.0
249.18552	1481.1
249.22246	1450.0
249.25822	1848.0
251.20053	1507.6
251.23805	684.9
253.19965	300.9
255.1949	1224.4
255.21028	962.0
257.19025	448.5
257.2272	2685.6
258.19641	355.9
259.2067	1857.1
259.24316	1797.6
261.18436	786.5
261.22226	11404.2
261.25906	2809.4
262.22528	1433.8
262.26172	375.1
263.20078	1525.8
263.23737	2562.0
263.27377	1037.6
265.17978	300.6
265.2171	1256.7
265.25317	821.4
269.20752	985.6
269.23209	720.7
271.20685	646.1
271.2428	2327.3
272.24387	298.1
273.2226	1812.8
273.25891	1246.2
274.22943	234.6
275.20233	1051.8
275.23773	8818.3
275.2739	2305.6
276.24121	1058.6
277.21756	1987.6
277.25366	1210.1
277.29156	628.7
278.22141	268.4
279.19608	518.9
279.23221	2636.4
280.23468	312.2
283.22305	1600.9
283.2504	665.8
285.22162	607.4
285.25864	1635.0
287.20142	593.1
287.23761	2146.7
287.27374	1022.0
288.2438	386.4
289.21707	1245.4
289.25351	9859.3
289.28943	1137.7
290.25662	1193.7
291.19678	302.0
291.23282	2157.1
291.27072	844.2
293.21057	450.5
293.2482	3271.5
294.25089	390.0
297.24142	2390.4
297.26562	276.9
299.23749	699.2
299.27603	788.5
301.21744	1037.9
301.25323	2495.0
301.29047	548.6
302.25555	498.9
303.23337	1341.3
303.26917	8294.9
303.30576	523.1
304.23947	188.3
304.27313	1149.9
305.24826	2613.5
305.28336	855.1
306.25543	459.6
307.2247	399.4
307.26425	3226.8
309.2403	673.0
311.25784	3134.3
312.26514	322.4
313.25262	805.2
313.28973	688.7
315.23236	1722.0
315.2688	2434.0
315.30688	615.4
316.26776	293.8
317.24829	2089.1
317.28482	5687.7
318.25641	221.2
318.2908	721.2
319.26422	2895.3
320.26956	402.5
321.24719	816.8
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322.24927	197.6
322.28043	302.8
323.25858	736.9
325.27551	2808.8
326.27402	375.0
327.26855	735.1
327.30655	462.5
329.25055	2200.2
329.28387	2035.1
330.2507	377.3
330.28885	365.5
331.26917	1869.8
331.3002	3635.5
332.30212	446.6
333.27966	2306.5
334.28052	310.4
335.25882	4437.4
336.2637	481.3
337.27484	1885.1
338.27252	256.9
339.29083	5858.4
340.29578	834.8
341.32028	811.8
343.26529	2406.7
344.27478	231.5
344.30234	261.9
345.31482	3423.3
346.28528	311.2
346.31989	447.5
347.29434	1806.5
348.3006	262.9
349.27579	2560.9
350.28171	282.3
351.25858	528.5
351.28836	503.7
353.28094	344.8
353.3085	304.1
355.33398	705.6
357.2822	1628.6
358.29007	391.2
359.33044	5595.6
360.33585	982.2
361.30035	1466.9
363.29288	2811.8
364.2959	288.2
365.2753	729.5
367.29901	548.9
369.34744	618.6
371.29813	1617.6
372.2991	328.1
373.34665	6723.2
374.3504	1104.8
375.29605	1556.5
377.30936	2422.8
378.31131	382.5
379.28644	681.1
381.31906	529.0
383.36511	231.1
385.33704	1608.1
386.35074	314.2
387.36267	6830.6
388.36441	1018.1
389.33984	1086.3
390.33475	220.0
391.35223	1640.1
392.34976	196.6
393.30164	1266.4
394.30872	292.7
395.33734	529.7
397.34747	406.0
399.22153	239.5
399.36014	3518.7
400.36115	638.7
401.37875	4881.2
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403.3519	1441.0
404.36276	250.9
405.37317	1813.3
406.35941	294.6
407.31476	1163.7
409.34702	677.6
410.353	214.5
413.37607	3706.1
414.38202	783.2
415.39355	1933.7
416.39536	296.7
417.37283	2437.5
418.37775	458.1
419.35742	975.2
419.38733	1046.6
420.37836	259.4
421.32559	980.4
423.36325	596.2
425.37985	466.0
427.35916	3412.3
428.36508	866.7
429.37341	902.6
430.3764	240.7
431.35791	1708.3
431.38751	1784.7
432.36163	422.1
433.36624	795.3
435.34473	754.0
436.32169	247.9
437.38394	370.7
441.37283	3288.8
442.37759	641.2
443.38882	974.2
445.37021	2045.7
446.36719	333.0
447.38403	1107.8
449.32785	500.6
449.36279	600.2
455.38953	1816.8
457.40366	386.0
459.3855	2917.2
460.39072	479.5
461.40164	1353.9
463.38278	846.1
469.41034	592.4
473.35367	638.2
473.40424	2043.0
474.40854	333.3
475.41928	856.1
477.39801	1495.7
483.42587	319.0
487.37619	1583.7
487.42673	612.8
489.40942	199.5
491.35837	692.2
491.41483	3356.6
492.42038	540.7
497.40591	372.8
497.47226	1124.0
501.39246	2227.3
503.40631	327.6
505.37732	1076.1
505.43198	3429.8
506.43744	704.9
507.45786	3050.2
508.46283	738.9
515.40985	2405.9
516.41699	507.4
519.39545	2025.3
519.45624	1344.9
520.40027	402.4
523.61066	209.8
525.46771	24150.2
526.47101	6357.1
529.42511	1345.4
530.4317	273.1
533.4173	3144.0
534.42206	700.6
543.47949	16746.0
544.48322	4047.6
547.43567	1677.6
548.43567	282.4
559.47491	1436.0
560.47577	468.5
561.49908	1322.3
562.50348	520.2
581.49194	940.2
599.50482	15734.9
600.51001	4386.6
617.5152	33733.8
618.51892	9931.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009JGE
PEPMASS=617.512329
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 182.2018; sirius atomic difference: 11C, 28H; buddy atomic difference: 13C, 26H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009JGE
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JGE
SCANS=3961
ADDUCT=[M+H]+
EXACTMASS=616.5050291
FORMULA=N/A
SPLASH=splash10-014r-4637119000-b692b8cb78a71be5b486
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
46.03539	40.0
46.30848	21.0
49.36304	39.0
55.05584	47.0
57.03242	61.0
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65.40385	45.0
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69.07024	132.0
71.04881	55.0
71.08632	87.0
79.05284	59.0
81.06705	97.0
82.07249	41.0
83.08498	158.0
85.10107	60.0
88.0822	28.0
91.05749	37.0
93.06801	129.0
95.0854	296.0
99.07839	34.0
105.06876	57.0
106.07455	37.0
107.08371	169.0
109.09988	52.0
111.07787	80.0
118.06225	42.0
121.02604	31.0
121.10049	49.0
123.07635	44.0
123.11916	70.0
125.05206	30.0
127.14491	37.0
128.11269	33.0
129.07312	31.0
129.08385	35.0
131.08669	22.0
133.08495	35.0
133.09923	68.0
134.10265	34.0
135.03511	48.0
135.11322	20.0
136.12044	69.0
137.05905	55.0
139.11125	36.0
142.97588	26.0
146.10086	39.0
146.5247	24.0
149.0968	53.0
149.13382	31.0
150.09691	28.0
151.14732	37.0
155.08301	26.0
159.11523	36.0
161.06357	53.0
162.09018	30.0
164.11717	44.0
169.09949	34.0
171.11946	34.0
173.134	36.0
177.12599	30.0
177.16078	29.0
181.11539	27.0
186.06097	30.0
187.06262	53.0
187.14781	99.0
188.0638	36.0
188.14833	57.0
189.09058	41.0
189.1239	37.0
189.32004	43.0
200.07338	67.0
205.19112	32.0
213.16283	21.0
214.18442	26.0
215.17416	60.0
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218.19868	34.0
224.00023	35.0
227.12173	51.0
230.1982	29.0
233.19684	42.0
233.22621	64.0
235.24141	40.0
237.19789	20.0
243.2198	32.0
245.21994	49.0
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249.26009	25.0
257.22986	22.0
260.21945	35.0
261.22241	115.0
263.23505	33.0
271.20438	32.0
277.061	22.0
277.22073	27.0
287.2345	29.0
290.11679	26.0
290.25159	28.0
294.07275	35.0
294.10788	28.0
303.23041	26.0
305.21414	22.0
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308.09784	21.0
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318.10303	32.0
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321.27844	31.0
324.11597	28.0
325.12341	37.0
325.28638	50.0
325.9682	35.0
329.28107	57.0
330.28842	37.0
333.37015	20.0
334.1062	257.0
335.10855	67.0
335.25891	103.0
336.12164	819.0
337.0141	47.0
337.12766	256.0
337.27243	93.0
337.95206	23.0
338.14124	52.0
339.28299	59.0
341.29474	36.0
343.27017	61.0
343.30234	46.0
345.1546	43.0
347.293	20.0
356.15338	30.0
359.33298	30.0
364.28851	22.0
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368.27026	32.0
375.33365	53.0
377.3309	22.0
388.35339	59.0
391.34869	51.0
392.31909	34.0
401.44022	30.0
403.31973	34.0
415.26614	22.0
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416.21585	31.0
416.2583	31.0
421.31918	29.0
424.56509	34.0
431.34579	39.0
442.02441	25.0
446.22113	50.0
446.94131	24.0
447.21909	27.0
465.40027	43.0
473.19684	26.0
474.2121	25.0
475.21982	45.0
501.23117	30.0
501.4715	20.0
507.45087	27.0
516.08868	27.0
516.40948	36.0
518.32959	36.0
519.41888	25.0
526.48285	26.0
533.21283	26.0
533.26837	36.0
544.46045	34.0
551.73846	27.0
561.24432	101.0
561.9696	20.0
562.37756	31.0
575.24512	31.0
578.83563	43.0
588.23663	23.0
599.49805	73.0
600.40045	161.0
600.51398	47.0
601.42627	25.0
601.51306	42.0
603.41449	36.0
603.48346	33.0
613.23071	20.0
616.29736	37.0
616.40216	100.0
616.47839	37.0
616.55048	21.0
617.0899	20.0
617.15204	27.0
617.41302	52.0
617.45648	22.0
617.5144	557.0
618.41522	867.0
618.51898	324.0
619.02094	25.0
619.41974	275.0
619.52051	159.0
619.59949	20.0
620.25775	120.0
620.43158	52.0
620.50592	30.0
621.26312	113.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009JGF
PEPMASS=617.512512
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 182.202; sirius atomic difference: 13C, 26H; buddy atomic difference: 13C, 26H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009JGF
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JGF
SCANS=3962
ADDUCT=[M+H]+
EXACTMASS=616.50521221
FORMULA=N/A
SPLASH=splash10-014i-3932113000-227cdeef95d467f598fa
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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56.8343	46.0
57.06845	103.0
61.05783	53.0
61.5801	43.0
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63.07398	36.0
66.45999	36.0
67.05545	107.0
69.01184	39.0
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69.10001	63.0
71.08504	46.0
79.05652	69.0
81.0695	211.0
83.08551	266.0
85.10175	36.0
86.86233	39.0
88.07487	31.0
90.0411	44.0
91.05287	23.0
92.65092	35.0
93.0695	80.0
95.08532	329.0
96.08856	25.0
97.09777	56.0
97.19336	53.0
105.04419	34.0
105.08265	53.0
106.07389	47.0
107.08421	96.0
107.10212	49.0
109.06539	38.0
109.10074	214.0
109.84566	34.0
110.10324	32.0
111.08	25.0
115.61557	50.0
117.03199	36.0
119.0844	139.0
119.09831	49.0
121.06594	41.0
121.10094	301.0
122.10116	50.0
123.11737	52.0
124.83038	20.0
125.09731	25.0
131.09085	44.0
133.10112	89.0
135.08366	48.0
135.11848	198.0
136.1198	78.0
137.09694	62.0
137.12971	40.0
137.70309	22.0
138.13483	33.0
139.10907	43.0
143.03319	56.0
143.06374	20.0
143.08514	57.0
144.08557	33.0
145.02791	252.0
145.10126	27.0
146.02951	47.0
147.11574	163.0
147.13591	21.0
148.082	36.0
149.05943	56.0
149.09712	46.0
149.13483	48.0
150.13467	27.0
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153.12613	34.0
154.12683	22.0
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159.11549	46.0
161.13164	94.0
161.15144	20.0
163.1115	110.0
163.14963	80.0
164.14938	24.0
165.08772	31.0
165.16481	33.0
167.14206	30.0
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665.74567	54.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009JGG
PEPMASS=617.512695
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 182.2022; sirius atomic difference: 13C, 26H; buddy atomic difference: 13C, 26H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009JGG
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JGG
SCANS=3963
ADDUCT=[M+H]+
EXACTMASS=616.50539531
FORMULA=N/A
SPLASH=splash10-014i-2923115000-cdf7b5a0e5d153a68fcd
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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620.27771	23.0
620.42413	64.0
802.51727	26.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009JGH
PEPMASS=617.512846
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=38.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 182.2023; sirius atomic difference: 11C, 28H; buddy atomic difference: 13C, 26H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009JGH
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JGH
SCANS=3964
ADDUCT=[M+H]+
EXACTMASS=616.5055462500001
FORMULA=N/A
SPLASH=splash10-014i-0325229000-28e7852901ca791e0b96
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009JGI
PEPMASS=617.513794
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 182.2033; sirius atomic difference: 11C, 28H; buddy atomic difference: 13C, 26H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009JGI
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JGI
SCANS=3965
ADDUCT=[M+H]+
EXACTMASS=616.50649395
FORMULA=N/A
SPLASH=splash10-014i-5934207000-f237d24dadc4f02fe273
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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310.25485	29.0
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377.30383	31.0
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387.36398	64.0
401.40976	24.0
405.38663	38.0
407.61478	45.0
416.35464	23.0
430.86932	32.0
441.36688	21.0
447.22794	29.0
462.48715	22.0
473.39352	39.0
476.31802	23.0
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492.13144	53.0
503.36563	26.0
529.44946	23.0
556.349	27.0
580.44427	29.0
599.50653	31.0
600.41266	26.0
615.40283	56.0
615.49463	75.0
616.4201	21.0
617.40118	29.0
617.46533	36.0
617.51581	481.0
618.4032	24.0
618.5152	165.0
618.57196	24.0
618.64471	39.0
619.40399	43.0
619.44934	35.0
619.52454	74.0
620.46863	23.0
621.27936	26.0
997.93506	67.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009JGJ
PEPMASS=617.513977
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 182.2035; sirius atomic difference: 11C, 28H; buddy atomic difference: 13C, 26H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009JGJ
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JGJ
SCANS=3966
ADDUCT=[M+H]+
EXACTMASS=616.506677050781
FORMULA=N/A
SPLASH=splash10-059t-5932000000-12256549438f58c624f8
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Orbitrap ID-X
IONIZATION=ESI
CHROMATOGRAPHY=LC
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79.95441	2669.1
81.06445	4143.4
81.06972	159311.6
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85.06451	6652.3
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91.05402	21561.5
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97.06467	12307.2
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105.06973	31725.6
107.08542	47143.8
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109.10109	90407.4
111.08052	9489.7
111.11674	12595.2
113.09632	3744.7
117.06982	10553.2
119.08552	42516.8
121.10112	80456.6
123.11672	48521.7
125.09567	7823.2
131.08563	29413.5
133.1012	40318.0
135.1169	60796.1
137.09665	5076.5
137.13248	24804.5
139.11163	6865.6
145.10127	31617.4
147.11693	33782.9
148.40494	2615.6
149.09624	5327.6
149.13249	52796.4
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153.12732	5123.5
157.10173	4882.4
159.11696	29785.8
161.13274	31990.1
163.11224	5986.9
163.14822	28897.2
165.12871	2734.3
165.16402	9848.1
171.11691	8959.3
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175.14854	21612.4
177.12781	6988.7
177.16432	20884.7
179.14314	5267.1
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181.12251	3924.6
183.11742	3489.1
185.13266	8583.7
187.14835	24760.3
189.16412	15743.4
191.14389	3771.5
191.17949	8130.8
192.32295	3167.2
193.19586	4485.7
195.1387	4380.5
199.14821	8613.9
201.16429	12883.9
203.17957	9059.0
205.15904	5592.3
205.19609	6795.4
213.14774	4650.3
213.16747	3542.9
215.18001	9828.7
217.19534	9336.9
219.17552	5701.4
219.21127	9814.5
221.22653	6496.0
223.17024	3786.5
227.16342	4111.2
229.1954	7137.9
231.2106	5732.7
233.19052	5049.7
233.22734	13731.4
235.24226	5015.3
238.11182	2885.1
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245.18774	3044.0
245.22632	10974.5
247.20509	8145.2
247.24242	10404.2
249.22154	3023.2
249.25977	3166.2
257.22583	7732.3
259.20767	4732.0
261.22159	39457.8
261.25385	4032.7
263.20288	4570.0
263.23767	8985.8
271.20596	3834.7
271.2406	4827.6
273.22244	3928.2
273.25845	3413.2
275.20294	5002.9
275.2377	18355.2
277.22061	3528.8
279.23254	7443.3
285.25732	5144.1
287.23752	5320.0
287.27225	3741.3
289.22168	3291.3
289.25305	19112.0
291.23322	5475.3
293.24899	4830.2
297.24448	5213.9
301.25482	5907.2
303.2691	13460.4
305.24695	7739.5
307.26245	5594.5
311.259	8452.2
317.24741	6651.7
317.28442	8491.8
319.26245	5715.9
325.27432	6819.2
329.2486	4662.0
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331.3006	6505.0
333.28033	5840.5
335.25882	17010.8
337.27481	26345.9
339.28961	44805.3
345.31656	6532.4
347.29633	3781.7
349.27213	5938.0
359.33221	7772.2
363.28992	5493.8
373.34711	11199.5
387.36334	13599.4
399.36777	4202.9
401.37927	9693.2
427.35648	5470.6
441.3725	6356.8
445.36511	3372.4
455.39154	3856.5
491.40869	5046.7
519.40509	4246.5
525.46741	22903.9
543.47736	19094.0
599.50519	8378.9
617.51251	17521.8
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009JGK
PEPMASS=617.514038
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 182.2035; buddy atomic difference: 13C, 26H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009JGK
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JGK
SCANS=3967
ADDUCT=[M+H]+
EXACTMASS=616.50673809
FORMULA=N/A
SPLASH=splash10-014i-7844229000-6f1195c53d7ca66070f3
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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55.06243	41.0
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74.23268	43.0
78.0007	57.0
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96.08814	51.0
96.44235	46.0
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105.0677	115.0
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110.10691	54.0
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121.10206	68.0
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142.0836	42.0
147.11697	48.0
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149.13477	55.0
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157.1216	48.0
161.13512	33.0
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177.12364	20.0
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185.14085	36.0
187.15251	60.0
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202.13866	32.0
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219.20528	35.0
228.88176	31.0
233.2339	37.0
243.20967	41.0
247.20233	35.0
259.14975	36.0
261.21942	41.0
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262.22	21.0
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285.22052	24.0
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291.23001	30.0
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317.24255	36.0
317.27142	31.0
325.31992	36.0
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400.37329	28.0
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561.25537	82.0
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617.39728	72.0
617.51898	670.0
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618.4137	59.0
618.51868	299.0
618.59656	21.0
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620.26312	48.0
620.52588	52.0
621.26294	44.0
621.46722	21.0
932.75604	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009JGL
PEPMASS=617.515154
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=38.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 182.2047; sirius atomic difference: 11C, 28H; buddy atomic difference: 13C, 26H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009JGL
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JGL
SCANS=3968
ADDUCT=[M+H]+
EXACTMASS=616.50785354
FORMULA=N/A
SPLASH=splash10-014r-0346129000-ae9ebcf986ab66130431
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
80.94862	22.0
81.06764	61.0
93.06735	28.0
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105.07024	33.0
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111.11571	22.0
121.10611	41.0
123.1149	19.0
124.09917	21.0
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131.08575	17.0
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150.13431	22.0
160.10275	21.0
162.96712	30.0
163.14594	33.0
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173.13542	17.0
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557.6521	14.0
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586.89258	19.0
592.31378	28.0
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600.52649	59.0
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616.34265	21.0
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616.49414	33.0
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618.25604	15.0
618.41077	19.0
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620.521	27.0
620.60242	11.0
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622.02057	57.0
956.43909	21.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009JGM
PEPMASS=617.515584
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=40.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 182.2051; sirius atomic difference: 11C, 28H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009JGM
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JGM
SCANS=3969
ADDUCT=[M+H]+
EXACTMASS=616.508284309896
FORMULA=N/A
SPLASH=splash10-00ls-8932001000-2736a82e5fa2cc9fd62b
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
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96.27288	34.1
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105.06842	132.4
107.08377	367.3
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109.0993	656.5
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109.28907	11.9
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111.07965	105.7
111.11887	113.2
116.27461	34.9
119.0838	124.6
121.10001	386.2
121.12445	5.1
123.07932	157.4
123.11646	150.6
125.13076	93.8
125.55384	15.5
127.11127	96.1
131.08499	171.1
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133.12669	16.2
135.11664	339.3
137.09575	62.2
137.13474	28.1
137.40347	5.1
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145.09842	74.0
145.86752	25.2
147.11624	106.4
149.09526	114.8
149.13316	122.0
151.1488	149.4
157.0999	66.2
158.10217	48.4
159.11809	71.1
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163.14821	515.0
165.16312	95.5
169.08601	64.0
171.118	34.3
173.13193	118.0
177.16164	148.1
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187.14676	92.2
191.14017	41.6
191.17867	130.8
193.1971	43.8
193.22437	20.0
195.13922	88.6
197.13058	106.4
201.16402	82.0
203.1796	81.2
205.5851	59.7
209.15038	126.0
213.14638	60.8
215.17949	52.0
219.20819	88.1
227.18024	49.0
233.22623	56.3
235.16933	90.4
235.20729	10.4
241.19453	45.1
243.21089	126.0
243.99374	53.3
247.24355	59.2
255.21288	17.7
257.22375	231.6
261.21793	114.8
261.23529	105.9
262.31824	15.1
265.21536	108.3
265.24918	30.0
275.23676	192.2
275.33978	6.0
276.2012	76.3
279.23328	90.8
287.23984	9.0
289.25836	77.1
291.2341	117.9
291.30185	52.2
293.24557	71.0
301.28992	40.0
302.01624	24.2
305.24814	92.3
311.25751	49.0
315.26535	48.9
321.52362	17.0
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331.6604	27.7
333.27368	36.2
335.29211	25.5
335.47223	29.2
336.29645	50.0
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339.67032	32.2
341.25021	25.0
347.25378	58.6
347.2926	68.1
359.29718	62.1
359.3241	54.4
361.28488	17.4
365.30328	24.4
371.29315	28.2
373.34216	86.3
374.50946	29.1
377.30371	43.0
387.35764	13.2
389.17734	105.5
391.36993	33.3
393.29974	112.0
395.22125	6.0
395.33121	44.0
397.30698	90.4
399.69302	38.3
403.90073	10.9
413.37814	28.5
414.19427	9.1
414.34201	14.1
414.38422	76.1
415.39758	36.0
419.35736	34.7
427.39487	10.2
435.3158	10.1
445.36349	45.9
459.38153	127.1
477.19604	35.2
519.74188	29.1
525.4668	212.9
533.42352	68.7
543.47211	39.8
599.87323	7.8
617.42395	128.1
617.4585	379.4
617.51355	197.9
617.98303	57.5
618.46368	133.8
619.19507	48.9
631.8584	36.0
1155.84375	36.7
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009JGN
PEPMASS=617.544488
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=38.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 182.234) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009JGN
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JGN
SCANS=3970
ADDUCT=[M+H]+
EXACTMASS=616.53718798
FORMULA=N/A
SPLASH=splash10-014i-0211219000-5dd70ed6456096f272a5
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
83.08447	35.0
93.06588	23.0
95.07977	32.0
106.06398	48.0
107.08088	22.0
109.09879	49.0
111.07605	29.0
111.11577	20.0
121.10094	61.0
135.07602	22.0
137.13385	23.0
145.10385	16.0
148.08003	26.0
149.09555	19.0
151.15088	25.0
153.12715	21.0
159.1153	27.0
163.14194	32.0
167.14003	26.0
173.05521	25.0
173.13649	43.0
174.13486	28.0
175.15047	19.0
181.19974	30.0
185.11578	21.0
190.17032	23.0
193.00491	27.0
195.13245	15.0
201.1651	18.0
205.19809	21.0
219.20622	22.0
231.18532	30.0
233.2242	30.0
235.2429	39.0
236.24519	28.0
238.19366	23.0
249.18558	23.0
252.16953	24.0
255.21315	19.0
262.25919	19.0
263.24615	19.0
264.21341	19.0
264.26968	20.0
265.24976	17.0
266.25433	25.0
275.22916	21.0
277.21631	19.0
280.27136	19.0
291.22311	25.0
293.30267	20.0
295.26312	17.0
297.22794	21.0
307.2677	45.0
317.25089	15.0
329.28891	21.0
333.2767	19.0
334.73486	13.0
335.30099	18.0
343.27002	38.0
347.29745	22.0
349.29935	12.0
355.29752	17.0
357.30475	20.0
363.32507	23.0
370.31628	25.0
375.24692	19.0
375.29102	22.0
376.34204	22.0
378.20453	17.0
379.34573	28.0
390.27338	17.0
396.49078	16.0
399.34204	25.0
405.4028	27.0
410.36508	20.0
413.25381	27.0
414.33969	32.0
415.31851	26.0
415.40045	25.0
418.36224	28.0
419.17941	26.0
419.38605	30.0
419.40585	26.0
423.04706	11.0
429.32513	20.0
431.38016	12.0
433.36481	17.0
433.39813	22.0
441.20093	28.0
442.37186	17.0
445.41006	44.0
448.41241	21.0
457.40939	14.0
459.38553	51.0
473.42496	17.0
474.45093	33.0
504.47046	29.0
507.4664	19.0
516.43201	35.0
517.43646	23.0
519.46979	22.0
525.48578	19.0
569.50732	22.0
570.50684	43.0
571.46686	24.0
571.50934	71.0
572.51373	78.0
579.41339	12.0
582.51727	30.0
587.51245	13.0
599.55023	37.0
600.54736	22.0
601.55908	17.0
602.5777	13.0
602.61804	20.0
603.6087	14.0
611.74347	38.0
613.5293	16.0
613.67548	25.0
614.52136	157.0
615.41571	19.0
615.48376	62.0
615.53705	426.0
616.40479	28.0
616.53796	351.0
617.42694	61.0
617.47864	90.0
617.54669	408.0
617.64484	26.0
618.37714	32.0
618.44714	38.0
618.50909	44.0
618.55945	207.0
618.63843	20.0
619.36121	60.0
619.43121	80.0
619.55316	26.0
620.42291	36.0
621.52777	30.0
621.57025	26.0
622.25281	12.0
622.53607	16.0
623.42773	12.0
624.0423	16.0
625.3006	11.0
684.13232	21.0
1028.57532	20.0
1049.78516	16.0
1059.47131	17.0
1707.21826	13.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009JGO
PEPMASS=618.483897
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=38.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 183.1734; sirius atomic difference: 15C, 21H, 1N, -2O; buddy atomic difference: 10C, 21H, 3N) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009JGO
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JGO
SCANS=3971
ADDUCT=[M+H]+
EXACTMASS=617.47659659
FORMULA=N/A
SPLASH=splash10-014i-0223129000-4122c25043acec3f7b02
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
79.05376	34.0
83.08541	59.0
89.05683	20.0
95.08659	42.0
95.38953	28.0
98.05806	18.0
105.0702	24.0
109.80558	44.0
121.10278	64.0
123.11493	26.0
133.1015	34.0
135.08281	50.0
136.09059	24.0
137.13338	17.0
139.11017	19.0
141.07451	17.0
147.11359	24.0
149.1297	16.0
158.10127	24.0
159.08063	23.0
159.12271	39.0
161.11984	18.0
163.15282	13.0
164.15567	15.0
165.15692	20.0
171.11713	18.0
173.1326	24.0
174.08284	63.0
175.097	21.0
176.1069	26.0
177.05519	17.0
186.13063	42.0
188.10983	24.0
191.14424	21.0
193.19539	25.0
195.99178	24.0
199.13805	23.0
201.12498	32.0
201.15562	19.0
202.12587	77.0
203.07854	25.0
206.12325	21.0
213.15115	28.0
215.16092	20.0
215.18411	19.0
219.18001	30.0
221.15576	30.0
221.1853	17.0
227.17558	34.0
230.08076	21.0
233.23233	41.0
237.11728	21.0
247.1351	37.0
249.11502	18.0
253.07281	17.0
254.11842	22.0
254.22421	23.0
259.10626	26.0
261.21777	18.0
264.26663	14.0
267.22559	20.0
268.09921	22.0
271.18134	33.0
275.20126	17.0
277.25967	27.0
279.18204	31.0
281.21701	26.0
284.16281	23.0
284.28552	20.0
290.24945	14.0
291.23328	23.0
294.10687	14.0
294.14423	17.0
295.12784	26.0
296.12408	34.0
297.20947	34.0
306.14511	38.0
307.11343	20.0
307.14438	27.0
307.229	28.0
308.25122	26.0
308.31766	19.0
309.13394	20.0
310.14523	39.0
312.15479	40.0
313.24625	32.0
315.28333	39.0
322.14478	21.0
323.25247	17.0
324.15662	45.0
325.1637	22.0
327.29755	26.0
329.28925	19.0
331.15036	18.0
333.25684	18.0
333.27939	20.0
334.1394	18.0
334.23941	17.0
337.13837	20.0
337.29199	21.0
339.25153	16.0
340.08771	17.0
341.16138	23.0
342.858	20.0
344.29654	24.0
346.29254	20.0
347.28763	15.0
348.67444	11.0
349.29453	24.0
351.14215	19.0
351.36008	21.0
352.09067	13.0
352.14896	15.0
352.25003	26.0
355.26288	26.0
355.306	24.0
357.20984	21.0
359.1369	13.0
361.18027	24.0
361.27655	30.0
361.3085	20.0
365.19284	45.0
368.33356	27.0
375.18048	18.0
375.28467	23.0
378.31195	21.0
383.29544	57.0
385.31323	16.0
385.35217	21.0
388.31216	25.0
393.97882	14.0
399.32779	18.0
403.35208	26.0
406.20462	20.0
408.25024	17.0
413.3345	12.0
414.38712	15.0
415.39194	11.0
417.23996	14.0
429.37485	21.0
435.36441	17.0
436.53796	29.0
446.25525	22.0
453.35703	19.0
457.2973	25.0
459.40732	21.0
473.38159	30.0
475.24689	23.0
482.35715	14.0
487.39856	12.0
495.84479	16.0
499.46237	15.0
500.4512	18.0
503.83179	22.0
515.31335	12.0
517.42419	14.0
527.34985	26.0
529.36475	14.0
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545.45532	22.0
546.41736	23.0
551.47131	13.0
552.50635	24.0
553.45715	17.0
559.43787	14.0
562.45288	20.0
565.33606	16.0
567.40887	22.0
569.52002	36.0
570.48431	29.0
571.45905	16.0
571.49475	32.0
572.42297	27.0
572.46283	34.0
573.37256	24.0
573.44617	17.0
573.53094	32.0
574.42621	82.0
575.42896	55.0
576.41943	21.0
577.44501	33.0
578.93524	11.0
585.42371	27.0
588.44128	40.0
589.44843	33.0
590.45917	43.0
591.50775	14.0
595.39209	33.0
597.53809	21.0
599.50732	27.0
600.43884	60.0
601.44647	24.0
601.51898	14.0
601.54773	23.0
602.46204	141.0
602.53467	17.0
603.453	127.0
603.50323	15.0
605.4953	22.0
608.34314	11.0
610.12769	19.0
614.46613	12.0
615.31415	15.0
615.54022	294.0
616.47626	112.0
616.53333	131.0
617.34454	45.0
617.43555	69.0
617.51923	67.0
617.54529	68.0
617.85736	57.0
618.16882	19.0
618.4837	721.0
619.27368	32.0
619.37189	215.0
619.48761	309.0
620.14777	17.0
620.38977	31.0
620.49103	110.0
621.40015	21.0
621.43878	28.0
621.49365	58.0
621.54681	18.0
622.02899	40.0
622.64435	15.0
622.9455	16.0
623.47064	38.0
635.2395	21.0
679.0033	19.0
771.48517	15.0
860.29968	17.0
958.27148	27.0
959.66895	18.0
1001.92444	26.0
1017.3548	42.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009JGP
PEPMASS=619.464498
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 184.154) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009JGP
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JGP
SCANS=3972
ADDUCT=[M+H]+
EXACTMASS=618.457197884115
FORMULA=N/A
SPLASH=splash10-01b9-0001009000-a3e8608677ca2933112c
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
103.03832	131.3
127.12399	92.9
134.08452	159.6
181.08148	138.1
208.13013	120.6
220.14357	34.4
266.17392	43.8
267.17233	156.3
283.26077	14.0
295.19855	144.0
307.16486	139.4
309.32385	94.9
329.28943	99.1
335.19046	254.4
337.27084	248.4
347.28931	161.6
348.24506	42.5
351.28003	18.1
352.25439	162.4
354.59808	42.7
355.17993	93.4
361.26932	41.2
363.22229	35.8
419.31476	97.8
421.21021	255.0
423.29514	82.3
447.37137	74.3
483.17328	217.6
503.29535	65.9
589.84949	85.0
619.16107	52.4
619.1944	14.6
619.38593	40.2
619.46368	4267.2
619.56116	17.0
620.03473	37.0
620.22491	25.4
620.30402	166.3
620.38086	5.0
620.4248	115.6
620.46686	1864.9
620.50409	518.8
621.07434	49.2
621.16333	106.3
621.29822	14.4
621.34198	34.0
621.39417	134.0
621.47052	1009.4
621.54974	16.0
621.87982	47.0
622.513	286.5
626.26306	17.5
701.51678	66.7
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009JGQ
PEPMASS=619.47783
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 184.1673; sirius atomic difference: 8C, 24H, 4O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009JGQ
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JGQ
SCANS=3973
ADDUCT=[M+H]+
EXACTMASS=618.470529576707
FORMULA=N/A
SPLASH=splash10-01t9-3711290000-656665d55fc08fab413d
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
56.82395	7297.0
58.82507	5829.7
67.05493	12830.1
81.07051	33622.9
82.88409	6449.4
83.08626	10882.3
83.83567	6279.4
94.01831	5976.1
95.08589	36891.5
97.10149	12739.0
107.08583	16413.5
109.10152	26773.6
111.11734	8244.3
120.51709	6155.1
121.10144	28837.8
123.11687	18836.9
125.09652	11277.7
131.08568	12174.9
133.10124	11913.1
135.11661	35049.5
135.72134	5730.2
136.54834	5954.9
139.11177	15346.3
141.88718	5751.3
145.10117	15201.4
147.11688	14051.1
149.13275	13841.9
161.13243	16938.7
161.88145	6146.3
171.11586	7859.1
185.11682	8068.9
189.11234	14198.7
195.13835	9732.3
203.12729	15594.8
211.13374	7697.6
235.16927	8660.0
237.18445	10830.7
263.20215	10029.5
277.21558	11925.8
311.27243	7221.4
329.28113	8974.5
336.70639	11764.0
336.74127	13729.7
336.78381	6687.3
347.2951	17544.9
475.39151	28241.7
493.40298	70883.0
511.41431	169849.3
529.42493	153141.4
547.43475	51492.9
565.44855	12492.0
615.4798	7439.5
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009JGR
PEPMASS=619.492606
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=38.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 184.1821; buddy atomic difference: 12C, 24H, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009JGR
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JGR
SCANS=3974
ADDUCT=[M+H]+
EXACTMASS=618.4853064
FORMULA=N/A
SPLASH=splash10-014i-0343329000-1107301bc1bf1d2a3e62
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
81.07401	30.0
83.08234	24.0
85.06431	23.0
93.06788	29.0
95.08308	20.0
95.80945	14.0
96.04494	22.0
99.07867	14.0
104.97275	21.0
105.06913	18.0
109.09772	95.0
117.06965	17.0
123.08097	46.0
123.1142	48.0
125.09236	23.0
130.09402	27.0
131.08817	49.0
133.10112	65.0
134.13777	29.0
135.06023	26.0
135.07716	26.0
135.11383	20.0
141.08939	34.0
141.12825	26.0
147.11504	30.0
148.11752	16.0
151.11331	23.0
155.07974	25.0
157.08598	57.0
163.1131	28.0
165.08893	51.0
165.12527	29.0
166.12515	21.0
167.10405	44.0
168.05098	26.0
173.13359	22.0
174.13026	24.0
175.11267	39.0
179.10252	21.0
179.14241	23.0
180.09866	35.0
181.11929	40.0
188.12634	30.0
189.00552	24.0
189.12462	24.0
189.15591	36.0
193.12164	26.0
195.13225	27.0
197.13126	53.0
200.15349	18.0
201.14531	16.0
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END IONS

BEGIN IONS
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COLLISION_ENERGY=38.0
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DATACOLLECTOR=helenamrusso
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INCHI=N/A
INCHIAUX=N/A
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SUBMITUSER=N/A
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USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JGS
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009JGT
PEPMASS=619.518016
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=38.0
SOURCE_INSTRUMENT=LC-ESI-qTof
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SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
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DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
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SPECTRUMID=GNPS2LIB00000009JGT
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JGT
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ADDUCT=[M+H]+
EXACTMASS=618.51071582
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SPLASH=splash10-014i-0111119000-4b16019f4a61595c0370
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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674.43152	23.0
690.97345	20.0
853.53754	24.0
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1496.91809	34.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009JGU
PEPMASS=619.545193
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=54.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 184.2347; buddy atomic difference: 17C, 28H, -3O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009JGU
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JGU
SCANS=3977
ADDUCT=[M+H]+
EXACTMASS=618.53789312
FORMULA=N/A
SPLASH=splash10-05gs-2931002000-0ca9c5f45c7b7c3b7845
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009JGV
PEPMASS=620.382019
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 185.0715) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009JGV
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JGV
SCANS=3978
ADDUCT=[M+H]+
EXACTMASS=619.374719042969
FORMULA=N/A
SPLASH=splash10-0ik9-0001296321-1408be0ef3255368d8a9
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
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182.97226	14.4
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666.63586	57.2
670.08173	20.5
671.45233	41.6
672.07751	25.3
674.91315	18.2
676.49542	18.2
681.00891	8.6
682.17767	31.8
684.42352	3.5
686.49304	47.3
687.43817	2.7
688.43097	9.1
689.54077	73.6
690.76233	56.7
691.51233	6.9
692.38513	16.2
693.5116	16.2
694.58356	7.9
695.53003	25.7
696.99786	22.7
698.51917	8.4
699.70447	5.4
700.685	42.9
701.89771	22.7
702.8587	19.5
704.50635	11.9
706.70697	36.8
707.78278	34.2
709.50922	30.0
710.5271	18.6
711.57928	55.7
712.68011	22.5
714.20331	5.0
715.42627	11.9
716.4917	42.6
717.37695	36.9
719.07123	30.2
720.42914	21.9
722.00598	22.2
722.8504	22.1
724.05542	23.9
725.60883	13.6
726.47046	40.9
727.52832	4.3
728.39307	15.6
729.52203	54.4
730.58875	4.1
732.72223	29.2
733.63177	11.9
736.42334	16.9
737.3891	3.5
738.55725	27.2
739.38568	23.6
740.60327	11.8
741.37122	6.4
742.42065	4.2
743.76709	59.5
745.38318	18.4
746.43378	10.9
747.29266	7.6
750.13397	27.1
752.50134	148.2
753.56958	91.9
754.98895	72.7
756.3822	11.2
758.64618	32.2
759.5036	28.3
760.59137	7.9
761.55786	6.5
763.7785	14.3
765.36328	5.1
767.56946	47.6
768.69537	14.1
769.5014	12.3
770.31671	16.5
772.54065	61.8
776.16003	52.7
778.86908	46.0
781.28253	62.3
782.31	62.8
786.53589	62.9
787.63654	109.8
788.68683	76.2
790.75183	34.8
791.52844	16.7
792.88904	26.2
794.1001	50.4
795.53986	111.2
796.68896	348.7
797.47693	18.2
798.56952	9.4
800.50238	19.5
801.35101	7.2
803.5918	18.2
804.4538	25.4
805.61359	15.3
808.3551	66.3
810.65472	50.8
812.67688	19.8
813.5296	5.8
815.54077	19.3
816.84399	25.4
818.01898	10.0
818.70453	23.4
821.45599	107.5
822.45599	26.5
825.24219	14.7
826.03522	40.6
829.80573	45.7
830.80548	13.4
831.66364	116.1
832.39282	53.5
835.4093	14.8
836.99414	45.1
838.59039	34.0
839.49243	12.0
840.74609	5.8
841.83392	33.6
844.88208	107.6
845.78351	21.2
847.89966	8.4
850.59857	5.8
852.67078	12.2
853.89807	2.8
854.61981	27.9
857.93024	35.3
858.70886	3.7
859.60077	4.6
860.48907	4.9
863.58801	8.6
864.76013	40.6
865.63892	91.9
866.72101	53.4
867.73663	27.9
868.84741	31.8
869.91943	29.3
871.69556	9.4
872.47992	9.4
873.69867	37.2
874.56903	3.2
875.43115	4.7
877.54541	5.7
879.01495	29.4
881.54663	16.4
882.72668	5.1
883.86438	6.6
885.37695	15.3
890.67084	15.4
896.01111	23.4
897.6142	15.7
898.771	7.4
899.70819	8.6
902.54132	5.4
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906.73492	8.2
908.862	17.7
910.69385	15.3
912.56146	38.6
914.48407	14.2
915.53033	37.2
916.35999	6.9
918.68042	15.3
919.48474	6.9
920.77472	3.2
922.72308	36.0
926.12964	8.7
930.52283	8.1
932.54419	13.3
933.5733	13.3
934.65607	4.5
936.71228	10.4
937.51526	14.1
938.63007	13.0
939.48676	6.1
940.56433	9.9
941.81976	23.3
942.66241	8.0
943.78381	25.8
944.56384	6.6
947.25482	7.0
948.67664	20.7
951.88733	16.4
952.65149	14.9
954.71484	17.2
956.41858	22.2
957.86035	8.4
959.80072	2.2
960.53375	5.7
963.62006	23.2
966.6048	16.0
967.66998	12.8
975.30389	35.0
978.57758	13.4
984.71173	12.6
985.62665	20.8
987.60986	22.9
990.20978	38.8
993.45441	21.8
996.57568	54.1
1000.84564	7.2
1003.64606	8.1
1006.53101	29.7
1009.94763	23.8
1010.58875	23.8
1012.73132	5.8
1013.85297	15.1
1021.57886	4.7
1025.77612	12.4
1027.58533	18.0
1028.45862	20.2
1029.63318	35.0
1033.56555	31.1
1036.62744	2.9
1037.36902	6.0
1039.78113	2.7
1040.60803	3.2
1041.82117	9.7
1047.70898	17.0
1057.77832	5.9
1064.79602	10.3
1065.75732	50.6
1067.6261	6.5
1069.73071	6.1
1074.69165	18.0
1077.80872	12.6
1082.93628	24.6
1084.55774	5.8
1095.06299	13.2
1095.85425	16.1
1099.02649	13.4
1101.10815	6.0
1106.64478	3.4
1107.45081	8.6
1112.80579	3.7
1127.26758	14.8
1133.70703	9.6
1139.65076	16.6
1146.85876	8.3
1157.39917	10.1
1171.29211	7.1
1199.04541	15.6
1199.81763	14.1
1202.70496	3.4
1219.06592	26.6
1219.79272	12.5
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009JGW
PEPMASS=621.298889
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 185.9884) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009JGW
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JGW
SCANS=3979
ADDUCT=[M+H]+
EXACTMASS=620.291589160156
FORMULA=N/A
SPLASH=splash10-1159-0023498121-46b61c2c4472eaf2a40e
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
161.17537	5.6
174.17487	10.1
175.10437	114.1
176.1487	3.6
177.43524	5.1
181.10577	16.6
182.31592	4.6
183.14099	23.4
186.0811	12.1
187.11803	14.9
190.02579	10.5
191.16289	5.2
193.21481	2.4
194.26596	10.5
195.09781	53.4
196.14262	2.3
197.17223	51.3
198.52426	36.8
199.12701	32.3
200.11374	23.8
201.17674	56.8
202.24814	11.9
203.12279	42.4
204.19011	24.2
205.1707	10.1
206.15306	20.3
208.04623	27.8
209.28918	9.8
210.11664	15.1
211.0974	17.1
212.25726	23.9
213.05437	29.9
214.08319	54.1
215.09192	93.2
216.17445	157.0
217.1356	37.7
218.12866	39.0
219.2493	51.0
220.26137	11.1
221.32957	14.6
222.12015	27.8
223.21376	11.0
224.09734	7.4
225.09311	21.2
226.23029	56.2
227.11494	143.3
228.24869	54.2
229.12512	73.9
230.14778	43.2
232.22025	13.0
233.14368	78.5
234.13235	224.1
235.11398	19.0
236.13628	26.4
237.14195	26.8
238.16174	49.8
239.09943	10.0
240.16107	59.0
241.25552	43.9
242.21414	30.5
243.33292	61.4
244.10648	393.1
245.01434	81.2
246.21613	43.4
247.31647	56.8
249.05676	7.2
250.24591	41.5
251.15753	31.3
252.18221	30.0
253.18202	14.2
254.13132	78.6
255.13644	337.1
256.20233	136.2
257.45413	65.5
258.21613	63.9
259.23846	5.9
260.24466	122.1
261.3446	50.2
262.18646	43.0
263.1886	30.3
264.32812	50.6
265.20682	18.6
266.21231	49.5
267.16974	35.8
268.20203	5.9
269.17087	64.9
270.12848	41.5
271.31268	25.2
272.27222	10.8
273.06393	42.9
274.18152	266.2
275.13977	12.2
276.28284	42.7
277.24503	47.1
278.24164	228.6
279.11597	1362.8
280.18576	327.6
281.50436	43.6
282.21832	170.6
283.16428	63.1
284.20087	56.0
285.31345	43.4
286.22556	117.5
287.2309	76.8
288.29663	71.2
289.14362	37.7
290.23398	31.7
291.32227	64.9
292.14539	60.9
293.3074	92.6
294.20697	43.4
295.18799	20.4
296.25452	38.2
297.51642	56.3
298.1662	27.3
299.4314	48.1
300.16327	118.5
301.28931	83.6
302.45953	51.8
303.27795	71.6
304.3009	96.1
305.24579	50.1
306.14508	38.5
307.33426	86.6
308.2605	92.0
309.32849	40.3
310.30057	39.8
312.19641	166.1
314.24493	68.4
315.24664	276.4
316.20801	129.5
317.21722	138.4
318.39215	74.4
319.55252	19.3
320.21997	57.8
321.28683	238.5
322.19153	417.0
323.16144	89.3
324.56421	15.1
325.27295	123.6
326.22302	81.3
327.26019	29.4
328.21442	84.9
329.28516	77.1
330.16348	257.7
331.20804	148.3
332.21674	73.6
333.22211	72.5
334.31464	166.4
335.14691	98.9
336.16473	29.5
337.28021	11.8
338.23804	766.7
339.25769	88.6
340.20752	11.6
341.25226	7.0
342.26862	69.6
343.2052	213.5
343.98822	86.0
345.24188	470.8
346.21875	170.5
347.29071	95.9
348.29187	112.2
349.21219	289.4
350.32294	102.4
351.38989	12.1
352.26257	22.0
353.20895	23.5
354.23248	29.4
355.16925	53.3
356.25635	27.0
357.20224	70.1
358.2041	195.5
359.32599	111.6
360.23398	56.8
361.1911	38.3
362.16754	60.9
363.43405	91.7
364.24377	73.2
365.27307	52.0
366.33093	69.2
367.53046	94.3
368.49219	71.4
369.44217	40.2
370.53372	27.6
371.17346	44.7
372.27136	60.1
373.32764	56.8
374.16458	89.3
375.43793	83.1
376.2822	256.9
377.15121	213.7
378.21155	144.2
379.38361	79.8
380.22369	20.6
381.26013	66.5
382.44772	111.3
383.26233	333.0
384.29529	21.1
385.30389	44.2
386.23865	56.7
387.2854	10.0
388.20886	131.1
389.41208	162.5
390.45953	35.8
391.19016	61.1
392.17212	104.7
393.14062	78.9
394.47281	46.7
395.28293	51.1
396.20526	3.5
397.27405	44.8
398.48038	87.4
399.59656	325.7
400.23737	671.5
401.28522	153.8
402.28845	66.7
403.31702	65.5
404.30603	95.7
405.25171	199.3
406.38037	106.2
407.38416	48.3
408.23236	139.2
409.13068	22.8
410.21509	56.1
411.35132	90.3
412.20984	74.2
413.2106	43.2
414.11462	57.4
415.14569	49.0
416.45123	154.4
417.34241	116.2
418.35675	28.3
419.35095	43.1
420.32294	357.0
421.24097	64.0
422.39142	76.0
423.37512	75.7
425.15448	173.5
426.10718	78.6
427.67065	23.2
428.50781	128.6
429.47925	95.0
430.29095	87.4
431.25842	192.2
432.29211	50.1
433.90308	2522.4
434.90662	545.7
435.68768	9.9
436.37646	49.5
437.29437	201.8
438.8432	53.2
440.46075	96.6
441.38574	72.1
442.39471	21.5
443.30573	18.1
444.43298	59.5
445.35809	63.8
446.24268	28.1
447.39233	247.1
448.29633	109.0
449.46387	132.1
450.44958	99.5
451.17639	74.3
452.18048	105.6
453.19617	17.6
454.31116	74.0
455.49915	85.2
456.51923	76.0
457.35114	143.0
458.38098	406.2
459.42456	210.7
460.39362	87.0
461.22375	51.0
462.73828	61.3
463.50452	66.8
464.33405	196.8
465.49261	163.6
466.34119	16.2
467.32751	75.1
468.53278	103.2
469.67047	133.9
470.54675	81.4
471.3703	104.2
472.2713	114.8
473.29181	178.6
474.34021	96.8
475.38574	158.0
476.38977	263.5
477.34613	119.8
478.38812	91.1
479.30707	52.3
480.44391	166.0
481.39862	130.9
482.2276	29.0
483.47668	152.3
484.53162	66.4
485.42523	88.6
486.44049	42.6
487.42725	93.7
488.44647	173.9
489.35583	136.8
490.40106	63.8
491.39081	262.6
492.37207	164.1
493.26514	260.5
494.44519	181.9
495.35236	82.0
496.31183	105.1
497.54651	33.7
498.2323	27.9
498.91675	39.4
500.0907	144.1
501.27173	123.4
502.20624	182.2
503.21136	116.3
504.10565	139.6
504.91547	182.8
506.08923	182.9
507.35474	139.6
508.33496	1394.7
509.27374	297.3
510.36481	135.0
511.2561	72.0
512.2478	220.7
513.35608	98.9
514.30957	102.1
515.2298	215.6
516.25507	241.6
517.43707	104.8
518.61774	256.9
519.60449	144.4
521.00879	117.6
522.17987	360.3
523.31012	96.9
524.35437	56.2
525.39819	114.7
526.4281	102.1
527.64142	203.1
528.53168	981.8
529.46851	454.5
530.21539	29.7
531.23572	55.7
532.1228	135.7
533.07635	63.5
534.33386	378.8
535.63055	267.0
536.68085	463.4
537.41821	161.9
538.70142	131.6
540.44421	188.1
541.38037	130.7
542.18622	67.4
543.17932	229.3
544.13672	70.0
545.32849	92.6
546.1377	86.1
547.53888	283.3
548.40479	221.3
549.39844	197.1
550.40063	243.2
551.3681	229.8
552.41779	110.7
553.62885	108.0
554.56281	88.4
556.03973	133.5
557.17047	261.2
558.23639	255.2
559.05023	253.9
560.0766	215.8
561.25464	185.5
562.42883	437.0
563.3642	430.3
564.40503	256.6
565.28741	303.5
566.57941	60.2
567.69977	216.5
568.53113	288.9
569.49023	326.6
570.68768	217.8
571.94342	155.4
572.93811	354.3
573.97668	248.6
575.27051	237.5
576.36383	417.0
577.47455	641.4
578.43768	360.6
579.43811	226.5
580.35254	1398.1
581.57324	469.5
582.39288	400.2
583.34943	48.5
584.36688	114.5
585.40887	1797.5
586.37665	739.8
587.33838	476.1
588.48364	257.9
589.64154	319.6
590.59192	471.5
591.50012	570.1
592.43677	337.4
593.4223	235.5
594.51288	338.0
595.46552	227.1
596.49225	143.7
597.43182	262.1
598.39325	373.3
599.51172	512.4
600.38763	742.9
601.35944	339.1
602.45972	396.3
603.31903	2396.7
604.2066	3162.2
605.18347	2418.1
606.34302	2009.4
607.48346	512.9
608.36115	380.2
609.25824	639.7
610.36572	376.0
611.34711	394.8
612.55487	3132.9
613.55139	2333.3
614.43024	345.9
615.3996	86.7
616.44452	9.1
621.65643	23.9
622.68335	29.8
623.68469	21.0
625.98401	16.3
627.04089	8.7
627.64703	20.0
628.69513	42.0
629.38446	57.8
630.31226	14.8
631.03204	7.2
632.56732	34.7
633.4538	42.4
634.39014	15.0
636.36432	76.8
637.44617	60.4
638.63776	92.3
639.35736	77.1
640.36755	70.7
641.34772	74.8
642.43994	43.8
643.1817	57.5
645.47058	159.2
646.34607	13.1
647.52954	176.3
648.57483	191.6
650.01514	44.0
651.40979	77.8
652.13873	27.1
653.4165	21.1
654.44147	10.0
655.28229	30.2
656.23309	177.5
657.396	352.5
658.34711	196.3
659.33655	37.8
660.52551	43.1
661.31909	130.0
662.27094	50.4
663.6059	35.4
664.53687	51.7
665.38464	7.9
666.36334	9.4
667.42694	6.4
668.31635	23.6
669.33038	50.7
670.47772	52.4
671.53937	22.5
672.37543	7.6
673.11725	48.1
673.77118	55.7
674.59485	53.8
675.49097	40.1
676.74847	125.6
677.56836	27.3
678.46564	40.4
679.36816	39.8
680.50153	16.9
681.51819	27.0
683.26782	56.6
685.21417	28.9
685.89948	21.4
686.84973	44.2
688.39276	106.0
690.4541	64.4
691.36572	56.4
693.11108	181.1
694.3797	204.5
695.41559	85.8
696.46863	85.4
697.44513	55.4
698.28284	65.5
699.29974	92.3
700.69629	20.2
702.86511	96.9
703.46881	104.8
704.19531	85.1
706.29797	30.4
706.93213	66.5
709.4408	78.0
710.5213	28.2
711.45135	257.8
712.44452	11.4
713.57697	40.5
714.40186	74.4
715.49573	80.4
716.53455	141.4
717.45398	73.7
718.47888	49.6
719.64374	47.0
720.36365	47.7
721.07721	111.8
721.84241	9.2
722.76489	133.8
725.2901	38.7
726.1228	72.5
727.45575	34.8
728.26672	61.0
729.48962	58.9
730.4292	19.7
731.58502	89.6
732.42847	129.7
733.54889	236.9
734.44775	178.3
735.34265	247.4
736.37415	84.4
737.29047	174.2
738.45868	155.9
739.65851	15.7
741.37335	18.0
742.43158	33.4
743.474	123.7
744.44843	52.9
745.3941	19.4
746.7085	53.6
747.39337	12.4
749.08905	66.2
750.69379	16.3
751.89557	50.2
752.58759	24.3
753.60657	15.9
754.70508	56.2
755.59442	28.3
756.39825	36.8
757.13287	18.9
757.87946	28.0
758.93518	76.3
760.18921	19.8
760.96564	40.2
762.19861	99.8
762.95862	10.2
764.46503	26.1
765.42175	25.2
767.05774	75.8
769.02179	83.2
770.34637	25.4
771.58142	65.6
772.50629	18.0
773.38959	17.0
774.06927	30.3
774.87067	48.6
775.55536	128.6
778.34961	3.5
779.33276	43.3
780.12665	11.1
781.25165	27.2
783.13135	24.2
783.89319	38.3
784.8811	60.9
785.6676	15.1
786.53992	35.8
787.57739	93.5
788.58276	38.6
789.49365	50.8
790.38654	6.7
791.37366	64.8
792.29657	37.9
793.41199	62.7
794.4715	21.7
795.72516	122.1
796.90222	34.5
798.20001	221.6
798.97363	46.1
800.35565	22.5
802.42468	48.2
803.27594	54.3
804.85284	23.9
805.45758	40.1
808.73175	18.4
809.70844	36.2
810.51947	23.4
812.04181	7.6
812.83209	9.4
813.43549	5.7
814.44238	39.9
815.68481	30.3
816.53595	30.3
817.38367	10.2
818.27722	59.7
818.90668	3.7
820.25757	42.2
821.53381	15.7
822.45941	30.2
823.18848	17.3
824.20453	16.1
825.28894	36.4
826.30432	34.4
827.04449	38.9
828.6543	30.3
829.51068	16.6
830.38458	48.7
831.51007	35.8
832.53729	331.2
833.47076	253.7
834.48718	30.0
835.55072	44.5
836.42303	47.9
837.30682	36.0
838.6123	36.3
840.38672	74.3
841.53131	41.6
842.83112	59.5
844.55646	49.5
845.45813	14.6
846.49695	32.2
847.46503	31.4
848.7597	69.9
849.47528	1507.8
850.53394	1012.5
851.49182	480.6
852.47913	75.0
854.53461	90.5
856.49115	31.1
857.4093	27.5
858.34888	9.1
859.30066	16.4
859.94269	18.4
860.76593	14.0
861.69464	134.3
865.4054	14.8
866.56165	917.4
867.58954	545.0
868.52557	124.4
869.43634	79.7
870.40417	7.6
872.85596	85.2
875.42578	23.2
877.23254	44.9
879.4505	7.3
880.83307	67.2
881.59509	4.0
882.71436	11.4
883.54736	6.0
885.20288	59.9
886.49469	77.4
887.47675	4.4
888.4386	18.2
889.57758	16.2
890.76251	22.0
892.18439	20.7
893.40857	5.3
894.42664	44.0
895.51666	32.2
896.76959	49.6
897.53912	32.3
898.59454	105.2
899.72241	45.1
900.66943	44.5
901.42078	6.3
902.92938	79.2
903.55804	123.3
904.55627	5.0
905.60046	48.6
907.58063	27.9
909.41431	58.0
910.59326	76.7
911.55884	16.1
912.55774	118.9
913.56555	80.4
914.53833	25.7
915.39142	17.7
917.54266	58.1
918.54596	3.2
919.53717	22.4
920.36597	39.9
922.38214	79.7
923.47632	25.3
924.60999	25.0
925.8667	47.2
927.02869	36.7
927.64862	9.4
928.61334	19.5
929.54498	85.2
932.46686	5.3
933.53247	29.4
934.29443	8.4
935.61237	25.0
936.27026	14.1
937.61072	36.8
938.38379	3.7
939.43073	10.5
940.47369	4.6
941.52698	76.0
942.65143	52.7
943.60114	56.1
944.67578	40.6
945.58319	17.1
946.72437	27.5
947.58081	32.2
949.53101	21.3
950.646	34.2
951.50769	20.6
952.58118	79.6
953.6098	78.0
954.54907	68.0
955.72888	76.3
956.61066	37.1
957.58698	68.9
959.62573	84.0
960.55688	137.6
961.51538	80.9
962.61987	36.2
964.39001	39.5
965.50256	29.3
966.47253	19.1
967.3844	3.6
968.63855	35.8
969.62994	12.9
970.53168	42.2
971.5799	26.5
972.45062	16.3
974.54724	7.4
978.54602	11.4
979.62946	27.8
982.51385	49.7
983.52222	28.7
984.49054	63.6
986.72205	21.0
991.06854	16.9
994.14557	23.9
996.8089	34.2
997.74829	40.3
998.62128	35.5
999.49677	28.0
1000.5163	6.6
1001.5694	13.3
1003.2218	12.6
1004.88086	3.5
1006.63208	62.4
1008.70947	8.4
1010.41309	20.9
1012.77203	48.4
1013.60535	33.7
1014.57678	39.7
1015.60724	27.7
1016.50366	25.4
1017.68066	52.9
1019.55103	27.7
1021.68195	32.0
1023.74048	33.8
1024.40063	16.6
1025.60925	14.9
1026.6864	17.7
1027.70837	7.2
1028.43555	9.9
1030.62952	21.9
1032.73621	21.5
1035.65332	13.6
1037.38171	25.9
1038.21863	5.1
1040.15588	22.4
1041.48608	18.8
1042.94666	4.9
1043.67371	19.1
1049.65161	34.0
1051.52112	12.6
1052.46228	6.4
1053.64966	25.2
1055.78674	7.7
1056.53931	16.0
1058.83691	31.4
1066.48169	16.1
1067.51404	29.5
1068.57568	11.8
1069.56055	13.2
1070.54785	46.7
1071.54431	62.9
1072.70581	17.8
1073.64331	64.2
1074.70325	31.2
1075.63916	9.6
1078.72729	18.7
1079.77307	18.2
1080.70618	23.7
1083.69141	11.4
1084.71143	22.4
1089.85144	3.7
1090.77673	21.9
1092.73022	9.9
1094.80664	2.7
1095.91919	52.9
1096.61792	111.2
1097.79932	68.5
1098.90833	37.5
1108.04224	7.4
1111.70776	7.7
1113.4436	11.4
1114.87109	23.8
1116.35242	5.0
1117.55554	11.2
1121.59192	175.0
1123.56006	13.8
1125.31824	7.2
1126.62341	33.5
1139.79895	15.7
1140.7113	7.2
1141.7937	7.9
1143.53259	8.7
1146.04907	25.2
1161.66882	7.1
1171.14893	16.8
1175.95715	5.5
1203.86108	6.2
1210.87329	3.8
1221.79846	12.3
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009JGX
PEPMASS=622.297424
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 186.9869) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009JGX
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JGX
SCANS=3980
ADDUCT=[M+H]+
EXACTMASS=621.290124316406
FORMULA=N/A
SPLASH=splash10-0bvi-0013497110-87ec69858fb356cff413
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
175.10991	15.0
175.97256	3.2
180.16399	7.4
181.05005	18.4
182.4213	13.8
183.15157	13.7
184.12801	7.3
187.11768	14.0
188.1489	8.9
189.17606	10.0
190.08144	38.6
193.23581	7.9
194.72255	9.0
195.33113	32.5
196.21251	19.4
197.26073	16.4
199.27025	38.2
200.16751	28.6
201.15582	10.8
202.08652	17.8
203.08495	11.2
205.15118	29.5
206.05833	19.4
208.19315	5.1
209.1355	23.2
211.17294	2.3
212.18192	31.6
213.20517	53.5
214.0556	4.5
215.21638	27.4
216.13017	60.6
217.1153	65.6
220.43735	14.5
221.05261	13.9
222.248	16.4
223.1297	17.0
224.2048	15.0
226.08607	42.3
227.15582	41.3
228.20734	69.5
229.18994	40.1
230.24666	96.4
231.20285	33.9
232.2077	11.3
233.18524	67.8
235.1075	45.2
236.1846	29.5
237.17285	11.4
238.14513	20.8
239.23874	7.4
240.15326	7.2
241.34209	10.4
242.1496	136.3
243.11736	23.7
244.19577	92.2
245.07739	98.3
246.19539	83.3
248.03525	156.8
249.1595	45.5
250.2249	50.0
251.15395	32.2
252.2319	16.3
253.19196	9.0
255.17978	11.1
257.28354	26.9
258.20837	46.8
259.1344	35.5
260.21844	128.4
261.1734	73.7
262.1488	54.3
263.24319	46.6
264.20593	47.2
265.1683	34.9
266.2215	19.9
267.22525	70.0
268.14801	35.4
269.25421	63.0
270.1991	9.6
271.27411	44.2
272.3335	31.5
273.25735	52.1
274.22034	144.2
275.09711	42.3
276.18231	51.9
277.44321	12.1
278.21646	192.5
279.13086	40.0
280.21326	40.2
281.22092	39.9
282.29425	9.6
283.27512	22.4
284.362	35.8
285.30463	95.3
286.12714	43.6
287.35147	38.1
288.23169	82.9
289.28687	55.0
290.26459	43.6
291.40353	23.6
292.13959	23.6
293.17401	19.4
294.1434	114.0
294.98517	42.7
296.20349	53.8
297.17389	28.2
298.18152	18.7
299.27887	15.3
300.28625	15.5
301.18765	48.5
302.33261	12.9
303.23553	18.3
304.07098	60.1
305.49896	33.2
306.21884	116.8
307.2063	67.8
308.20822	22.4
309.23749	47.1
310.21332	137.4
311.26099	63.6
312.17749	56.3
313.17719	45.3
314.27686	90.1
315.28107	71.5
316.35272	53.7
317.34628	72.4
318.23871	55.4
319.25372	63.3
320.16412	53.3
321.17377	177.6
322.36176	133.7
323.22232	94.3
324.31808	31.7
325.2843	51.5
326.19769	37.5
327.24872	32.3
328.41602	47.4
329.28326	114.2
330.22467	63.6
331.28949	44.7
332.26965	26.5
333.18939	117.5
334.10602	105.5
335.20596	105.9
336.20929	44.2
337.08191	41.1
338.21039	104.7
339.36658	50.2
340.25095	40.0
341.23236	93.3
342.18463	44.7
343.33475	46.6
344.31985	96.3
345.34851	95.4
346.20038	248.8
347.29929	136.8
348.22186	58.1
349.19699	97.3
350.19269	122.2
351.3548	79.9
352.65991	81.9
353.2915	111.3
354.27386	35.5
355.38824	40.1
356.14767	4.8
357.25574	7.1
358.13531	56.9
359.31113	89.9
360.30713	179.6
361.23166	122.3
362.29498	85.5
363.16785	101.4
364.15289	382.3
365.16556	92.7
366.22504	50.6
367.57379	64.2
368.37537	75.2
369.21844	116.4
370.26758	25.8
371.24805	104.6
372.21564	72.3
373.23022	62.8
374.08533	35.8
375.23224	954.3
376.35223	423.7
377.34332	132.5
378.1994	241.6
379.20422	109.1
380.09012	43.3
381.16089	177.8
382.28851	67.6
383.38351	19.8
384.20306	107.0
385.28644	40.7
386.49707	34.8
387.34924	63.8
388.24347	61.8
389.39456	52.7
390.41754	63.6
391.29443	58.9
392.66302	40.6
393.43372	119.5
394.28317	73.5
395.198	125.9
396.24304	86.1
397.27328	132.8
398.33823	40.0
399.26404	50.9
400.27438	45.8
401.43423	78.2
402.24841	120.4
403.33569	31.7
404.34769	98.2
405.2981	85.8
406.31461	155.1
407.35547	243.7
408.41638	57.9
409.19812	23.8
410.25293	32.0
411.53729	34.7
412.26758	50.3
413.23755	39.9
414.35199	40.8
415.3219	32.5
416.2793	81.6
417.38226	95.9
418.44568	82.8
419.42432	51.2
420.34338	75.5
421.27502	81.4
422.24109	66.0
423.28821	253.4
424.3385	240.8
425.19257	76.3
426.31891	59.1
427.34668	81.5
428.39813	61.0
429.46497	20.1
430.28711	28.6
431.35632	105.0
432.25806	48.2
433.29572	122.4
434.28552	94.6
435.58838	53.2
436.41852	108.0
437.4472	129.9
438.26227	141.0
439.31836	34.8
440.2746	115.9
441.29974	206.4
442.2121	382.5
443.25745	137.8
444.25421	35.5
445.28046	97.5
446.49377	27.3
447.54205	82.7
448.28369	143.5
449.26172	618.1
450.32062	203.2
451.2702	34.9
452.24628	58.7
453.46716	55.5
454.3233	52.7
455.4126	50.9
456.20013	94.3
457.4342	97.0
458.50177	60.9
459.45453	102.9
460.57776	101.2
461.39142	111.8
462.31281	130.6
463.59271	99.9
464.43445	331.0
465.54651	104.8
466.39746	107.0
467.44427	114.9
468.19928	74.9
469.25122	161.6
470.34552	182.7
471.39807	48.9
473.10187	98.7
474.21393	116.1
475.37396	157.7
476.26007	260.0
477.34882	443.8
478.35529	151.8
479.59784	99.2
480.28082	88.7
481.34039	57.8
482.28418	81.6
483.50989	84.4
485.04517	132.9
486.05206	114.7
486.99396	80.7
488.33337	527.5
489.31226	279.5
490.31158	233.0
491.38049	273.5
492.35358	200.8
493.21368	92.4
494.17371	200.4
495.31262	230.4
496.40216	104.2
497.37854	22.1
498.55591	80.3
499.7489	94.0
501.5506	106.5
502.46906	99.9
503.34564	140.3
504.44977	242.0
505.50427	73.1
506.35358	78.9
507.33936	336.2
508.32642	304.5
509.28278	221.0
510.27838	382.4
511.33405	184.5
512.50629	113.7
513.22937	85.7
514.06366	66.2
515.1264	85.3
516.24731	49.6
517.65106	176.1
519.08905	61.1
520.42474	121.0
521.41827	227.9
522.461	235.1
523.38446	177.3
524.44153	106.3
525.34552	112.3
526.21545	102.7
527.09021	138.9
528.62195	142.6
529.59576	51.5
530.65692	93.2
532.09094	191.9
533.21014	251.5
534.25787	147.2
535.13019	75.7
536.44403	112.2
537.52625	212.0
538.48828	237.5
539.31177	133.1
540.41382	76.1
541.46283	1944.3
542.46155	512.5
543.34705	96.7
544.42487	166.6
545.41125	82.5
546.21246	147.6
547.37958	95.9
548.21576	92.0
549.15765	236.7
550.20825	335.1
551.39191	446.6
552.39417	165.0
553.43347	125.3
554.37555	73.8
555.42657	152.2
556.50085	91.3
557.29474	109.5
558.4754	375.5
559.46869	585.2
560.52332	361.0
561.35834	176.7
562.44183	278.9
563.41058	224.1
564.6286	172.6
565.54102	206.8
566.51129	232.9
567.51587	106.9
568.54987	111.2
569.67798	180.4
570.48389	276.6
571.25293	94.5
572.20105	191.1
573.25415	220.5
574.11444	234.3
575.28528	1494.6
576.47577	647.6
577.49274	534.3
578.37665	758.2
579.25061	362.7
580.27643	419.3
581.21039	157.7
582.17249	232.5
583.14001	203.5
584.3476	268.8
585.47095	316.2
586.52563	543.9
587.47961	553.2
588.4361	495.6
589.50574	341.2
590.41687	364.8
591.41095	444.7
592.41711	668.6
593.38525	427.8
594.38232	517.8
595.41486	533.6
596.31238	533.4
597.12592	422.8
598.10986	182.2
599.29089	231.7
600.36682	327.2
601.41193	501.5
602.24011	504.4
603.37573	111.6
604.43018	2282.2
605.41388	4501.7
606.3866	1887.8
607.39789	425.1
608.57312	290.4
609.43439	264.8
610.31354	55.9
611.36609	517.1
612.2359	485.6
613.52545	2928.6
614.5119	2837.8
615.47937	513.2
616.87854	98.1
617.52222	17.9
621.00934	18.6
622.58472	71.0
623.63574	89.6
624.58575	6.2
626.87726	3.3
628.01355	13.1
629.62415	8.6
631.47064	17.8
632.25409	31.6
632.93079	59.6
634.26495	14.5
635.5495	33.2
636.74725	41.4
637.55841	40.1
638.19232	23.4
639.55847	60.9
640.41626	184.7
641.42621	120.0
642.24603	112.5
643.44427	76.1
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1100.50037	12.8
1101.76746	88.2
1103.84351	3.0
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1111.02124	10.4
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1119.7511	17.4
1121.68872	5.6
1124.02576	5.1
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1135.94104	23.8
1139.53821	11.6
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1178.32141	8.8
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1223.12219	20.4
1224.22546	6.9
1225.70581	12.8
1236.94763	7.8
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009JGY
PEPMASS=623.413247
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=38.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 188.1027) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009JGY
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JGY
SCANS=3981
ADDUCT=[M+H]+
EXACTMASS=622.4059472
FORMULA=N/A
SPLASH=splash10-002f-0577935000-13154a076f97f8581050
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
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PEPMASS=623.428513
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=38.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 188.118; sirius atomic difference: 11C, 18H, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009JGZ
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JGZ
SCANS=3982
ADDUCT=[M+H]+
EXACTMASS=622.4212125
FORMULA=N/A
SPLASH=splash10-00di-0797636000-3bc6409b06aafb7dba6a
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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1998.43774	20.0
END IONS

BEGIN IONS
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PEPMASS=625.0
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 189.6895; sirius atomic difference: 2C, -20H, 2Br, 2N) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009JH0
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JH0
SCANS=3983
ADDUCT=[M+H]+
EXACTMASS=623.9927
FORMULA=N/A
SPLASH=splash10-052r-5549100000-14cb5c9e5ce1f74d2216
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=N/A
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009JH1
PEPMASS=625.0
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 189.6895; sirius atomic difference: 2C, -20H, 2Br, 2N) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009JH1
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JH1
SCANS=3984
ADDUCT=[M+H]+
EXACTMASS=623.9927
FORMULA=N/A
SPLASH=splash10-00ri-5449100000-b15c427ef7544224b32b
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=N/A
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009JH2
PEPMASS=625.0
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 189.6895) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009JH2
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JH2
SCANS=3985
ADDUCT=[M+H]+
EXACTMASS=623.9927
FORMULA=N/A
SPLASH=splash10-00dl-4479100000-2c176fa8a03e46703b01
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=N/A
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
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586.00104	12.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009JH3
PEPMASS=625.0
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 189.6895; sirius atomic difference: -6C, -6H, 3Br, 1Cl, 2N, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009JH3
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JH3
SCANS=3986
ADDUCT=[M+H]+
EXACTMASS=623.9927
FORMULA=N/A
SPLASH=splash10-00di-6598100000-5a7363d9a9ca6f469dde
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=N/A
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009JH4
PEPMASS=625.0
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 189.6895) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009JH4
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JH4
SCANS=3987
ADDUCT=[M+H]+
EXACTMASS=623.9927
FORMULA=N/A
SPLASH=splash10-014r-2629511000-05405eb6f6d8bdefcfe2
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=N/A
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

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CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
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FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 189.6895) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
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SCANS=3988
ADDUCT=[M+H]+
EXACTMASS=623.9927
FORMULA=N/A
SPLASH=splash10-00di-2395000000-b0486727f4ec4df38f01
MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=N/A
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009JH6
PEPMASS=625.0
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 189.6895; sirius atomic difference: 2C, -20H, 2Br, 2N) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009JH6
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JH6
SCANS=3989
ADDUCT=[M+H]+
EXACTMASS=623.9927
FORMULA=N/A
SPLASH=splash10-00yr-5549100000-0f6db2536506372de2fb
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=N/A
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
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535.30634	6.0
541.99481	11.0
542.00299	11.0
548.06567	12.0
548.07385	8.0
550.02795	25.0
563.06067	19.0
563.06909	3.0
574.07727	2.0
574.08569	38.0
675.72211	3.0
675.7312	20.0
698.90393	2.0
698.91327	36.0
718.89667	5.0
718.90613	14.0
1077.33203	16.0
1077.34351	23.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009JH7
PEPMASS=625.0
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 189.6895; sirius atomic difference: -9C, -17H, 1B, 2Br, 3F, 3N, 1O, 1S) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009JH7
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JH7
SCANS=3990
ADDUCT=[M+H]+
EXACTMASS=623.9927
FORMULA=N/A
SPLASH=splash10-0ac0-7549000000-bb3aafc25aeff8e45c4f
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=N/A
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
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678.42316	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009JH8
PEPMASS=625.0
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 189.6895; sirius atomic difference: 2C, -20H, 2Br, 2N) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009JH8
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JH8
SCANS=3991
ADDUCT=[M+H]+
EXACTMASS=623.9927
FORMULA=N/A
SPLASH=splash10-00di-2394000000-7fa1b33e28cc1394c68f
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=N/A
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009JH9
PEPMASS=625.0
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 189.6895; sirius atomic difference: 3C, -26H, 4Cl, 4N, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009JH9
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JH9
SCANS=3992
ADDUCT=[M+H]+
EXACTMASS=623.9927
FORMULA=N/A
SPLASH=splash10-0600-6559100000-a60cf4468b2dff1ea6e8
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=N/A
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009JHA
PEPMASS=625.0
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 189.6895) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009JHA
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JHA
SCANS=3993
ADDUCT=[M+H]+
EXACTMASS=623.9927
FORMULA=N/A
SPLASH=splash10-00ko-3329000000-40d1e083e7c44442023d
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=N/A
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
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626.93134	5.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009JHB
PEPMASS=625.0
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 189.6895; sirius atomic difference: 2C, -20H, 2Br, 2N) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009JHB
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JHB
SCANS=3994
ADDUCT=[M+H]+
EXACTMASS=623.9927
FORMULA=N/A
SPLASH=splash10-000i-3439210000-0e5c79bed8abefc2225a
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=N/A
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009JHC
PEPMASS=625.0
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 189.6895; sirius atomic difference: 2C, -20H, 2Br, 2N) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009JHC
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JHC
SCANS=3995
ADDUCT=[M+H]+
EXACTMASS=623.9927
FORMULA=N/A
SPLASH=splash10-0kni-6569100000-bc3e16948e7216e33815
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=N/A
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
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517.09705	19.0
526.00092	32.0
526.00891	3.0
526.08966	14.0
526.09772	5.0
527.09088	11.0
527.099	11.0
540.07959	18.0
540.08771	3.0
541.82288	18.0
541.83099	18.0
546.04102	26.0
546.04919	2.0
556.06049	16.0
556.06885	6.0
589.0459	4.0
589.05438	16.0
591.32831	12.0
591.33685	12.0
601.69281	16.0
601.70142	4.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009JHD
PEPMASS=625.0
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 189.6895) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009JHD
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JHD
SCANS=3996
ADDUCT=[M+H]+
EXACTMASS=623.9927
FORMULA=N/A
SPLASH=splash10-002f-2339000000-f8efba698be25292d95a
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=N/A
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
53.03714	35.0
53.03971	18.0
55.01824	39.0
55.02084	28.0
55.05217	126.0
55.05478	300.0
55.05739	138.0
55.06	9.0
56.05138	70.0
56.05928	29.0
56.06192	7.0
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57.0702	137.0
57.07286	104.0
57.07552	41.0
57.43763	19.0
57.4403	19.0
58.06602	150.0
58.06871	117.0
58.07138	52.0
59.05153	20.0
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60.08897	23.0
65.02234	12.0
65.02518	6.0
67.05249	58.0
67.05537	282.0
67.05825	47.0
69.06705	44.0
69.06997	298.0
69.07289	101.0
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71.04913	11.0
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72.07906	21.0
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79.0481	4.0
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79.05435	97.0
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81.03449	12.0
81.03766	12.0
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81.06934	301.0
81.07251	332.0
81.07568	122.0
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83.04554	10.0
83.04875	10.0
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95.05226	7.0
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96.0463	12.0
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107.09235	25.0
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109.10449	86.0
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110.11021	5.0
111.07602	19.0
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111.08344	65.0
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END IONS

BEGIN IONS
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PEPMASS=625.429061
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=38.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 190.1186) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009JHE
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JHE
SCANS=3997
ADDUCT=[M+H]+
EXACTMASS=624.42176106
FORMULA=N/A
SPLASH=splash10-004j-0466913000-2815b16b2f6a3501d0e5
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009JHF
PEPMASS=625.429723
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=38.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 190.1192; sirius atomic difference: 9C, 18H, 4O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009JHF
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JHF
SCANS=3998
ADDUCT=[M+H]+
EXACTMASS=624.4224228100001
FORMULA=N/A
SPLASH=splash10-004j-0265924000-1cd422668015954419a2
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
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PEPMASS=625.43014
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=38.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 190.1196) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009JHG
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JHG
SCANS=3999
ADDUCT=[M+H]+
EXACTMASS=624.42283998
FORMULA=N/A
SPLASH=splash10-004j-0597824000-d976d3e5c22ae8bbef05
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009JHH
PEPMASS=625.43038
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=38.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 190.1199; sirius atomic difference: 11C, 14H, 2N, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009JHH
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JHH
SCANS=4000
ADDUCT=[M+H]+
EXACTMASS=624.42308023
FORMULA=N/A
SPLASH=splash10-002b-0476913000-ca2bab2aff614fad042b
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
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PEPMASS=625.431438
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=38.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 190.1209; sirius atomic difference: 9C, 18H, 4O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009JHI
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JHI
SCANS=4001
ADDUCT=[M+H]+
EXACTMASS=624.42413794
FORMULA=N/A
SPLASH=splash10-004j-0477914000-de0ae3a643a3abe10024
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
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DATACOLLECTOR=helenamrusso
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INCHIAUX=N/A
PUBMED=N/A
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2005.64917	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009JHK
PEPMASS=625.445251
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=38.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
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ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 190.1348; sirius atomic difference: 11C, 20H, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009JHK
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SCANS=4003
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END IONS

BEGIN IONS
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PEPMASS=625.445372
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=38.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 190.1349; sirius atomic difference: 7C, 18H, 4N, 2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009JHL
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JHL
SCANS=4004
ADDUCT=[M+H]+
EXACTMASS=624.43807179
FORMULA=N/A
SPLASH=splash10-004i-0497536000-8e6b1cad9ac33d9942e5
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
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1984.50525	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009JHM
PEPMASS=625.552982
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=41.53
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 190.2425; sirius atomic difference: 11C, 30H, 2N) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009JHM
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JHM
SCANS=4005
ADDUCT=[M+H]+
EXACTMASS=624.545682192442
FORMULA=N/A
SPLASH=splash10-014i-6902000000-07c310bb64b494a30f47
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
53.03595	46.0
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250.2525	5.2
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352.27097	93.6
355.01053	5.1
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366.28979	38.1
369.29575	17.9
369.8988	5.1
384.30991	39.6
607.51892	8.2
1105.42419	9.1
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009JHN
PEPMASS=626.516943
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 191.2064; buddy atomic difference: 14C, 25H, 1N, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009JHN
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JHN
SCANS=4006
ADDUCT=[M+H]+
EXACTMASS=625.50964332
FORMULA=N/A
SPLASH=splash10-0fmi-0459535000-df25db3226b36ed46fd0
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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630.39233	228.0
631.47821	76.0
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1181.87	192.0
1751.55249	276.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009JHO
PEPMASS=626.517188
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 191.2067; buddy atomic difference: 14C, 25H, 1N, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009JHO
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JHO
SCANS=4007
ADDUCT=[M+H]+
EXACTMASS=625.50988828
FORMULA=N/A
SPLASH=splash10-004i-0469333000-2a7fa2093dc98ecda41b
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END IONS

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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=38.0
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FILENAME=C26_library_final.mzXML
SEQ=*..*
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ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 192.0269) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009JHP
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JHP
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ADDUCT=[M+H]+
EXACTMASS=626.33009569
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BEGIN IONS
TITLE=GNPS2LIB00000009JHQ
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=35.0
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FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 192.1012; sirius atomic difference: 8C, 16H, 5O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
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SPECTRUMID=GNPS2LIB00000009JHQ
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JHQ
SCANS=4009
ADDUCT=[M+H]+
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MS2_EXPLAINED_INTENSITY=N/A
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627.41211	76642.1
END IONS

BEGIN IONS
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CHARGE=1
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FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 192.1554) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009JHR
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JHR
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ADDUCT=[M+H]+
EXACTMASS=626.45863618
FORMULA=N/A
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MS2_EXPLAINED_INTENSITY=N/A
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END IONS

BEGIN IONS
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PEPMASS=628.497916
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=38.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 193.1874; sirius atomic difference: 12C, 23H, 3N, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009JHS
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JHS
SCANS=4011
ADDUCT=[M+H]+
EXACTMASS=627.490616
FORMULA=N/A
SPLASH=splash10-004i-0675629000-fbb5d7b1895194b1ca8c
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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BEGIN IONS
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COLLISION_ENERGY=25.0
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FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
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SPECTRUMID=GNPS2LIB00000009JHT
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JHT
SCANS=4012
ADDUCT=[M+H]+
EXACTMASS=628.404006833542
FORMULA=N/A
SPLASH=splash10-0w29-0493400000-a8eb1f4a0d7998aec8f3
MS2_EXPLAINED_INTENSITY=N/A
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630.26465	2263.8
630.41388	2018.1
630.46155	2959.6
654.31213	2072.6
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009JHU
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CHARGE=1
MSLEVEL=2
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COLLISION_ENERGY=38.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 194.151; sirius atomic difference: 9C, 22H, 4O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009JHU
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JHU
SCANS=4013
ADDUCT=[M+H]+
EXACTMASS=628.4542390400001
FORMULA=N/A
SPLASH=splash10-056r-0973075000-2e5c9b2dcb8f7275f512
MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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682.41107	19.0
692.40521	16.0
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756.43616	29.0
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903.50812	16.0
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991.56842	16.0
1017.65326	25.0
1027.37329	22.0
1067.6687	20.0
1125.69507	24.0
1126.73889	18.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009JHV
PEPMASS=629.479126
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 194.1686) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009JHV
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JHV
SCANS=4014
ADDUCT=[M+H]+
EXACTMASS=628.471825976563
FORMULA=N/A
SPLASH=splash10-01t9-0002349000-6bc7f3c6cba3623b5335
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap Velos
IONIZATION=ESI
CHROMATOGRAPHY=LC
140.92998	8.5
153.30482	4.4
159.18614	7.0
161.11182	4.3
169.1123	4.1
177.16386	12.4
184.90567	7.8
194.98769	12.4
197.07761	5.4
207.05045	2.2
227.23024	11.8
233.40753	18.8
239.01761	15.5
244.2395	8.5
245.25345	2.5
253.08875	5.6
261.15109	14.1
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263.20312	4.6
271.37326	8.9
281.2612	4.0
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287.3093	4.2
293.0246	2.4
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297.10376	7.8
298.47971	4.2
302.32727	11.0
307.00128	3.9
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314.09296	8.1
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327.24451	6.2
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332.19415	8.0
341.50916	8.6
344.5513	20.1
345.71552	31.0
347.29919	18.4
349.24777	5.2
351.30792	5.1
353.41797	6.6
354.58975	7.8
355.41235	20.1
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362.24341	8.2
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366.32748	7.8
370.32022	6.2
373.0748	5.5
377.21664	15.1
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391.44113	5.0
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525.47113	10.7
527.47516	7.9
528.40692	17.4
529.59247	10.7
530.52631	106.1
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533.40424	21.2
535.45801	12.8
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549.1593	9.4
553.62628	6.5
554.63025	8.4
555.60291	33.6
558.7168	16.7
565.96008	12.3
566.63525	28.1
567.83313	6.8
570.60266	13.8
571.46594	29.0
572.42224	13.0
573.40771	38.3
575.69714	3.1
576.57166	4.0
582.87524	11.2
583.94421	21.4
584.61139	10.1
585.74799	16.8
593.2323	25.2
594.7171	15.5
597.40112	17.4
600.77014	16.7
601.76581	3.9
610.02344	8.4
611.22174	187.6
612.46808	185.6
620.27399	11.5
627.75671	6.5
628.79022	49.8
629.66382	739.5
630.63678	137.6
631.59229	6.4
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009JHW
PEPMASS=629.54693
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 194.2364; sirius atomic difference: 12C, 26H, 4N, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009JHW
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JHW
SCANS=4015
ADDUCT=[M+H]+
EXACTMASS=628.539629556315
FORMULA=N/A
SPLASH=splash10-03ec-9678035000-b56b32909bd345fe3408
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
79.0547	10946.2
80.05004	7554.1
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82.06554	16974.0
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84.04465	2209976.5
85.02863	24847.6
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85.10148	41322.1
86.0603	52726.0
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88.88148	6613.1
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91.90467	15460.5
93.07008	25538.4
94.06528	21786.1
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95.08573	150429.4
96.04462	21618.1
97.06497	20408.6
97.0761	13856.9
97.10139	113864.4
98.06018	342201.8
99.04435	46196.7
100.07552	9807.0
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101.07112	76727.8
102.05513	260246.4
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105.07015	19250.3
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109.10127	90441.1
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111.04414	30109.3
111.08041	16116.3
111.11658	45864.3
112.07558	28085.2
113.05958	16768.2
113.07101	61135.4
114.05514	432761.8
115.03915	27167.8
116.07082	147726.4
119.08549	33317.1
121.06449	7984.2
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122.06005	14574.0
123.11707	49500.0
124.07581	11727.2
125.09581	7405.8
125.13239	16688.1
126.05524	28990.2
127.03953	8551.8
128.0708	198403.0
129.05486	34537.0
131.08374	8971.9
132.06528	36729.6
133.06526	10266.9
133.10091	43983.9
135.08038	8276.5
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142.08647	7520.0
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147.11719	26301.3
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150.09132	17675.3
151.07516	8444.4
151.14758	11994.1
154.0863	12044.1
159.11766	8650.0
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161.09674	9991.6
161.13272	10872.2
163.14864	20045.1
165.09065	13792.5
165.16389	7436.5
169.17667	7879.2
175.112	9618.3
175.14842	14181.1
177.1638	36267.7
179.10675	16051.4
179.17903	9850.8
183.17557	9362.1
184.20535	7197.9
189.12804	8449.7
191.18042	24187.3
193.12267	8746.5
195.17427	19781.2
197.18977	29091.9
210.22104	16687.6
212.20152	9256.8
215.83989	9696.9
217.19576	30643.3
228.23218	16220.6
231.21019	41655.1
234.22226	174891.3
235.2059	206521.1
241.1954	21451.1
244.4451	8313.6
247.24272	9215.4
248.23737	38700.5
249.22156	35613.2
252.23227	24021.2
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259.20538	40956.5
264.23318	13386.0
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266.24866	53737.8
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278.28375	18807.4
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282.27945	39818.8
293.25928	117610.7
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300.29016	537339.6
311.26987	212026.3
312.25372	1140686.2
320.29453	21351.8
322.23907	9123.9
329.27985	48361.1
330.26428	837987.8
342.2551	8676.7
346.87869	8156.9
347.29132	55713.5
348.29041	27883.9
350.30597	10053.8
360.25751	17933.0
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380.31836	13485.0
383.32669	12426.0
384.31207	10935.0
392.31638	12599.0
395.32709	57546.2
396.31351	11896.8
407.14484	6963.2
413.3389	11507.1
414.32455	11179.8
428.33841	26672.9
447.34796	13490.3
501.21552	7054.0
508.38373	6679.2
558.48743	38153.2
575.52271	11016.5
576.49872	148352.4
593.52661	87273.6
594.50977	916653.4
611.53662	639525.1
612.52057	938888.1
629.54724	517648.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009JHX
PEPMASS=629.552673
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 194.2422; sirius atomic difference: 10C, 26H, 1B, 5N, -2O; buddy atomic difference: 15C, 30H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009JHX
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JHX
SCANS=4016
ADDUCT=[M+H]+
EXACTMASS=628.545373339844
FORMULA=N/A
SPLASH=splash10-0006-0579022000-d79c3d24cf41d90673c0
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
128.0027	55.1
129.03325	127.3
129.98749	156.3
130.97775	362.8
132.04358	44.7
133.08406	256.6
133.8439	22.0
135.05508	1824.3
135.70331	17.4
137.05493	379.2
139.02988	218.5
139.75264	38.0
141.07452	54.4
143.05101	160.4
144.10997	31.2
145.0654	224.5
147.13896	662.7
147.97581	61.6
149.18031	861.8
151.07111	776.3
152.11699	33.5
153.15108	219.6
155.16866	50.3
157.07918	229.2
158.10593	95.1
159.12814	308.8
161.13509	759.6
162.1048	14.6
163.03268	1407.9
164.13356	53.1
165.17273	884.8
166.99808	326.6
168.08688	28.9
169.12781	29.3
171.0947	237.6
172.31073	33.9
173.19598	597.1
175.20135	731.3
175.81972	48.0
177.17938	1077.9
179.13947	542.8
181.22577	120.8
183.01541	32.6
185.15176	389.2
186.13943	20.4
187.12706	290.0
189.07175	858.6
190.34708	91.5
191.14633	1692.9
191.97614	11.5
193.16731	150.6
195.22392	484.0
195.82397	27.2
197.14578	94.9
199.18468	171.7
200.12091	49.9
201.08626	150.1
202.19231	128.0
203.1387	590.4
204.13031	60.3
205.16235	418.5
207.1792	274.3
209.11389	238.3
211.48233	53.4
213.22821	87.4
214.19986	22.6
215.19424	208.9
216.21811	47.1
217.22916	253.3
219.10173	92.7
221.2327	450.3
223.17874	187.7
224.29283	20.0
225.08466	63.7
226.20615	56.7
227.16531	56.9
229.12613	250.3
230.30911	22.3
231.35124	137.7
232.13828	55.4
233.25018	243.0
235.09404	413.6
237.22882	303.8
240.15833	54.8
241.19785	115.3
242.21326	102.5
244.27579	52.6
245.26321	313.3
247.27878	1524.9
249.25861	380.2
250.58731	92.8
251.20731	76.2
253.26224	17.7
255.26541	134.9
257.51953	15.2
259.20108	150.9
261.24908	138.5
263.17477	408.3
265.19678	6525.2
265.80823	132.1
267.33713	99.2
268.34409	40.9
269.28616	128.6
270.33975	210.4
271.23486	475.7
272.31604	59.6
273.20798	1954.8
273.92441	15.2
275.34897	77.0
277.25171	489.5
278.25101	27.8
279.22437	141.3
283.37674	82.1
284.32184	51.7
285.31805	138.2
286.38724	16.2
287.29636	166.3
288.20316	115.4
289.30789	350.7
291.22775	5627.6
291.86795	11.8
293.3063	342.9
295.32092	145.1
298.14828	41.6
301.28375	379.4
303.20224	74.4
305.32285	210.0
307.23468	98.3
309.23056	16.8
310.13757	46.7
311.46704	50.2
313.17395	42.4
315.2489	89.3
317.30362	41.8
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END IONS

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BEGIN IONS
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635.37958	284.0
635.46814	136.0
635.52991	128.0
635.61005	48.0
635.66022	48.0
636.75824	84.0
636.8335	96.0
637.83722	80.0
659.99585	80.0
673.85138	20.0
677.37524	152.0
678.89197	20.0
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684.19055	88.0
684.85626	80.0
702.3576	20.0
703.45386	120.0
703.91266	20.0
708.41333	20.0
712.30219	288.0
713.28931	128.0
718.44312	20.0
720.50659	104.0
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744.50116	20.0
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756.82629	20.0
776.13214	20.0
783.72668	124.0
793.53497	88.0
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833.75122	20.0
841.74878	124.0
854.58362	160.0
862.16071	20.0
862.47009	120.0
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891.24792	64.0
893.95612	68.0
896.52557	20.0
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963.16309	20.0
969.6889	112.0
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991.43805	20.0
991.5257	20.0
1003.64966	20.0
1008.08807	128.0
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1029.94226	116.0
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1103.24072	20.0
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1240.52795	20.0
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1290.67957	144.0
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1300.88367	20.0
1338.73206	20.0
1357.44592	20.0
1362.29138	20.0
1371.93469	20.0
1391.07861	20.0
1401.98389	20.0
1402.36353	20.0
1411.14661	20.0
1420.12183	20.0
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1428.59949	20.0
1452.60754	20.0
1453.31226	20.0
1507.35339	20.0
1524.34949	20.0
1525.32764	20.0
1526.45349	20.0
1531.35046	92.0
1584.08765	60.0
1591.6604	20.0
1594.97717	20.0
1607.73682	20.0
1637.03394	20.0
1651.84229	20.0
1655.22925	20.0
1711.323	20.0
1783.77466	20.0
1843.48999	20.0
1879.41699	20.0
1916.43042	20.0
1923.51196	20.0
1925.94519	20.0
1934.12817	20.0
1958.66687	20.0
1996.66211	20.0
2002.66235	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009JI0
PEPMASS=631.556274
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 196.2458; sirius atomic difference: 6C, 28H, 1B, 5N, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009JI0
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JI0
SCANS=4019
ADDUCT=[M+H]+
EXACTMASS=630.548974414063
FORMULA=N/A
SPLASH=splash10-001i-0253009000-5c6b458bafd14dd9c998
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap Velos
IONIZATION=ESI
CHROMATOGRAPHY=LC
123.1152	65.0
131.04382	301.0
133.00668	94.7
135.04111	1008.4
137.06429	355.3
139.0882	328.2
145.15793	172.2
147.09589	780.2
149.05666	838.0
151.15828	341.1
153.19398	482.1
155.09808	438.6
157.03513	205.6
158.89339	136.8
161.17801	417.9
163.07782	158.8
165.11633	208.0
167.11432	106.2
171.50725	150.2
173.3387	140.3
175.19193	1169.5
177.15042	2243.7
179.16945	682.2
181.15152	103.4
185.06285	396.8
187.2422	112.1
189.0928	1072.2
191.24229	1077.4
192.09445	136.6
193.20854	520.8
195.28091	62.6
199.15912	231.5
201.20514	177.1
203.19635	609.5
205.10941	813.1
205.8161	48.8
207.21237	329.3
209.13145	121.9
213.15848	235.7
215.25363	69.8
217.18262	1222.0
219.12372	392.6
221.1662	870.2
223.15469	124.7
227.14993	356.1
229.14667	87.2
233.20183	117.9
235.26057	339.3
237.20628	60.0
239.33427	313.9
243.17993	272.9
245.1405	545.7
246.582	66.8
247.25455	461.4
249.16638	1826.8
251.28928	543.3
259.20303	103.8
263.2713	554.9
265.25165	1273.9
266.40802	113.7
267.27902	5060.3
269.2153	163.2
271.2312	305.3
273.30194	4651.8
275.25977	218.1
276.1813	200.9
277.28586	231.8
279.3425	245.8
285.14905	236.3
287.22217	396.7
289.32272	76.6
291.24118	4784.7
291.96252	128.8
293.21481	1323.8
295.29514	121.2
301.28174	1161.5
305.34799	359.2
308.45609	97.6
311.22995	626.9
313.18216	221.8
319.26355	547.9
321.41757	168.8
323.26355	257.2
325.35471	749.4
329.28006	1455.6
339.36536	60.6
340.3862	69.7
341.40421	5056.1
342.34921	470.8
343.38556	35.3
346.20432	169.5
347.30051	7521.7
348.15674	172.8
349.24847	538.4
349.88403	139.9
355.57993	91.9
361.29132	111.8
363.34192	491.7
365.38251	306.5
375.62115	63.5
403.14368	139.9
437.43762	111.0
441.47775	114.1
459.54727	114.9
488.15598	46.5
492.23703	63.0
511.87891	68.4
521.38605	308.7
539.51392	919.7
549.62311	317.2
551.96112	73.5
557.60144	1213.0
560.05109	65.4
575.63159	1346.8
576.62164	188.5
604.77234	46.7
613.70654	518.5
631.67712	48109.0
632.53174	1532.0
633.80072	307.6
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009JI1
PEPMASS=631.558472
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 196.248) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009JI1
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JI1
SCANS=4020
ADDUCT=[M+H]+
EXACTMASS=630.551171679688
FORMULA=N/A
SPLASH=splash10-000t-0797013000-2cacbc93cc1408b89c5b
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap Velos
IONIZATION=ESI
CHROMATOGRAPHY=LC
121.09309	5.6
124.05556	2.8
126.17443	8.1
128.06761	34.6
129.07066	33.8
129.99867	28.1
131.01442	164.0
132.03568	108.9
133.06313	120.1
134.15327	48.3
134.99109	166.8
136.00705	60.1
137.14212	100.4
138.06712	71.5
139.13013	21.4
140.23601	3.3
141.14008	39.4
142.00389	40.4
143.02853	81.9
144.00937	45.3
145.01314	248.0
146.06952	185.8
147.07452	175.8
148.06905	115.1
149.06798	255.3
150.08475	68.7
151.09552	103.9
152.10139	12.9
153.06366	23.2
154.96999	81.8
156.03967	8.8
157.11369	118.5
158.06883	44.6
159.09006	145.8
160.0475	127.4
161.08809	236.9
162.21637	116.9
163.06229	565.5
164.09015	357.3
165.17278	106.3
166.14494	24.4
167.03917	79.6
167.99326	5.3
169.12154	50.5
170.02014	47.1
171.16139	97.6
172.09653	45.1
173.03201	247.7
174.13986	168.7
175.02182	308.5
176.06049	215.6
177.11465	190.1
178.13478	77.1
179.1416	70.9
180.15353	22.9
181.36243	34.8
182.00836	4.0
183.09952	111.0
184.12689	48.7
185.04225	84.3
186.18637	25.8
187.07016	193.0
188.10159	211.8
189.1116	217.9
190.12619	154.6
191.12494	97.1
192.13666	57.0
193.12018	69.5
194.14963	61.3
195.1225	61.6
196.09137	21.9
197.15027	165.3
198.1282	85.7
199.14902	69.1
200.10132	28.0
201.08865	239.7
202.09206	194.6
203.17093	174.8
204.18698	109.5
205.19965	81.7
206.14307	53.8
207.19351	98.5
208.15399	25.0
209.18422	28.4
210.18594	21.8
211.11891	174.1
212.15283	89.0
213.21042	72.7
214.21837	32.0
215.1413	213.2
216.17886	161.8
217.11798	112.2
218.20439	77.8
219.21997	71.4
220.14279	65.0
221.19742	42.8
222.18445	90.5
223.17148	28.1
224.18748	55.4
225.13712	135.6
226.04564	109.5
227.19115	53.1
228.19498	58.2
229.12485	182.9
230.09695	194.6
231.22314	67.9
232.21265	56.3
233.20059	91.4
234.17381	125.5
235.15341	23.8
236.1252	15.8
237.18723	15.6
238.21149	6.5
239.22885	23.7
240.12305	75.9
241.13129	8.5
242.20828	26.5
243.18912	110.0
244.25098	93.0
245.21698	55.7
246.23242	26.3
247.20584	106.5
248.23502	84.6
249.30432	167.8
250.25485	171.9
251.16431	38.8
252.28574	29.2
253.23325	27.5
254.30878	31.1
255.05316	29.8
256.19824	19.2
257.17343	33.3
258.16379	30.6
260.31284	28.7
261.07059	121.8
262.18674	81.5
263.27643	48.8
264.31665	58.7
265.22797	6.1
266.35773	50.5
267.29031	512.6
268.20773	363.5
269.30869	99.7
271.15344	414.4
272.21594	399.6
273.14276	85.2
274.14124	42.2
275.20627	206.9
276.20175	137.4
277.34161	44.0
278.31039	31.1
279.1254	30.0
280.13586	3.3
281.28098	44.1
282.30057	88.1
283.39993	29.3
284.46048	16.4
285.32755	59.7
286.27051	44.8
287.21887	36.7
288.245	82.6
289.21826	772.8
290.22006	714.5
291.20676	132.7
292.24435	69.2
293.26227	7.0
295.1723	4.8
298.048	13.5
299.33777	46.3
300.26349	61.1
301.28943	30.4
302.29437	14.0
303.23941	34.1
304.37558	98.0
305.24368	142.9
306.15765	46.6
307.1181	16.3
308.34827	15.0
309.52496	73.1
310.36172	139.0
311.27005	20.8
312.33231	8.4
314.28171	14.3
315.41974	21.6
316.31534	20.9
317.41513	6.7
318.24652	17.4
319.35001	8.9
321.43262	12.6
322.38052	12.8
323.44241	41.2
324.30295	10.1
325.38776	96.6
326.26465	97.9
327.27518	151.4
328.2663	247.7
329.28091	58.8
331.55286	9.4
333.19141	7.8
334.38416	3.5
335.30341	24.8
339.23059	19.1
340.28119	31.9
341.35416	187.6
342.26923	305.7
343.40631	185.5
344.62915	118.5
345.30313	1753.9
346.26712	2192.7
347.29428	580.8
348.444	34.2
350.44995	19.3
351.43164	19.7
353.21542	6.8
354.30182	14.1
355.69086	9.1
360.27222	1.8
361.36774	55.7
362.35251	122.8
363.31595	64.8
364.37631	36.1
365.35052	8.4
367.3429	26.2
371.31708	3.6
372.41867	10.0
374.2179	33.3
375.39996	8.3
377.44016	15.6
385.26831	11.6
387.26447	6.1
390.45102	22.6
392.45538	5.6
395.20322	22.5
396.55563	6.6
397.22	10.5
401.33292	14.9
404.48465	14.8
405.55774	5.7
406.60019	7.2
412.53653	2.4
415.00156	5.0
417.52682	12.9
419.39426	22.4
422.76077	30.8
425.29169	4.3
427.35938	30.4
428.59119	6.6
429.51608	21.3
430.37567	3.7
431.54684	9.7
432.47589	2.6
434.19153	6.1
435.41544	14.1
440.61795	4.6
441.41696	20.3
442.45676	8.1
445.61563	40.0
446.48688	6.6
454.61053	34.3
455.48349	12.2
456.50558	6.9
457.50906	6.8
458.49991	30.1
460.44519	25.0
464.61313	9.4
469.71591	3.2
470.43613	8.4
473.47855	23.0
474.74158	3.1
475.60941	3.7
477.49054	4.7
478.50992	6.0
479.34344	10.7
486.43689	6.9
491.61163	10.8
492.59094	13.2
493.54651	33.8
497.52875	15.4
498.91672	14.2
500.70081	2.3
501.44635	6.1
502.39319	11.8
504.64944	10.6
505.43176	8.4
509.77524	4.8
510.70187	7.4
511.86942	12.7
512.69263	23.7
518.48645	10.8
521.59161	21.4
523.46741	13.3
528.69501	28.5
529.6051	17.8
537.69482	29.2
538.61487	198.2
539.57642	31.9
541.62103	15.6
543.78558	13.0
547.62244	8.5
553.58051	21.8
555.70251	87.3
556.55579	530.5
557.56805	282.5
558.72681	5.4
559.71405	15.9
565.7677	30.3
571.83063	35.4
572.51379	7.1
573.50549	51.5
574.60095	190.7
575.74695	123.1
585.58984	13.6
586.20013	4.6
586.84595	8.8
594.74835	48.8
595.69257	13.2
596.953	7.2
600.69061	14.0
602.70709	8.6
611.53003	5.1
612.64191	120.0
613.66943	323.6
614.62567	115.5
623.24829	14.3
630.64447	2391.3
631.61407	438.5
632.57648	47.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009JI2
PEPMASS=631.558899
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 196.2484; sirius atomic difference: 10C, 28H, 1B, 5N, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009JI2
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JI2
SCANS=4021
ADDUCT=[M+H]+
EXACTMASS=630.551598925781
FORMULA=N/A
SPLASH=splash10-0002-0897023000-5dd45c41abf889062133
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
120.95766	18.4
128.0025	95.4
129.06509	66.5
130.06944	92.4
131.05838	775.6
132.10461	421.4
133.13374	496.4
134.11403	250.9
135.10379	464.9
136.08267	85.6
137.03104	542.5
138.27763	333.5
139.21465	59.8
140.90543	79.1
142.1021	114.5
143.0085	231.5
144.12914	165.5
145.17308	1126.2
146.09766	689.1
147.08986	765.5
148.18709	390.8
149.18898	398.4
150.15805	165.5
151.06503	189.6
152.1707	112.2
153.04146	284.2
154.12154	79.7
155.12782	140.3
156.11803	140.6
157.09311	311.1
158.20309	191.8
159.08673	783.9
160.17871	571.9
161.14749	1110.6
162.15372	428.8
163.10922	1707.7
164.11749	1126.7
165.13811	355.1
166.9075	162.7
168.08403	88.3
169.14124	170.0
170.1275	100.4
171.17532	242.1
172.20416	208.1
173.02777	359.0
174.12604	606.3
175.08858	1173.8
176.15202	816.9
177.13853	1002.8
178.15154	300.4
179.08673	198.3
180.2195	156.8
181.03705	97.5
182.02023	19.4
183.0408	111.9
184.32993	264.5
185.18741	176.2
186.23489	116.2
187.18082	644.7
188.21921	431.9
189.172	1042.3
190.1853	567.0
191.19632	317.5
192.13298	115.8
193.13867	171.7
194.22775	95.8
195.10492	164.3
196.28502	117.3
197.15608	236.4
198.15942	408.0
199.12733	222.9
200.33557	72.4
201.17853	568.0
202.1942	718.7
203.09035	792.9
204.20409	547.5
205.16534	364.2
206.16101	181.7
207.17328	188.8
208.97025	192.8
209.97592	177.9
211.21533	191.4
212.46469	273.4
213.21153	161.6
214.24213	209.8
215.1945	722.3
216.23631	406.7
217.20502	257.5
218.19937	311.5
219.11934	163.7
220.27921	204.2
221.33328	233.9
222.15601	210.0
223.1221	111.1
224.16025	75.8
225.15851	265.4
226.20035	148.4
227.22177	83.0
228.34583	97.6
229.19899	221.8
230.21826	319.8
231.26694	174.7
232.21692	139.0
233.22743	279.7
234.2222	214.5
235.11316	216.8
236.23822	103.7
237.24222	215.5
238.12238	67.9
239.09387	185.9
240.21336	237.7
241.28079	97.4
242.19067	62.6
243.23605	132.5
244.49524	117.0
245.18494	109.7
247.21613	192.3
248.28098	548.4
249.26511	458.3
250.17908	265.0
251.20206	81.8
252.3096	57.8
253.13339	251.6
254.21304	99.4
255.1568	195.7
256.2912	95.7
257.14587	167.3
258.1994	134.1
259.0589	77.8
260.15814	140.4
261.27814	351.8
262.16617	348.8
263.26099	175.9
264.2001	245.2
265.23254	347.1
266.35849	231.8
267.40887	986.3
268.27829	1877.6
269.2811	543.1
270.36838	87.1
271.24341	1108.4
272.31131	1480.6
273.3288	980.2
274.27451	62.5
275.11856	61.2
276.2728	158.0
277.14581	161.4
279.05545	210.8
280.27615	221.6
281.18066	174.1
282.31961	38.3
283.21997	202.8
284.38071	43.4
285.32092	14.6
286.34961	208.1
287.36411	199.6
288.30011	264.1
289.20486	1422.6
290.24335	1709.1
291.26456	1041.9
292.33652	89.6
293.24557	121.5
296.13882	44.5
300.1774	296.5
301.29901	282.8
303.38046	87.1
304.12234	139.8
305.13373	383.7
305.83081	135.9
306.43723	194.0
307.18454	128.3
309.30536	345.0
310.49594	161.1
311.30908	75.0
314.4801	81.3
317.46698	22.3
318.35641	106.6
319.38931	19.1
320.36057	84.2
323.43552	41.5
324.3212	93.2
325.33902	297.7
326.31671	284.1
327.31467	611.4
328.27737	660.2
329.28558	530.5
331.39572	73.7
332.29108	18.5
334.50708	47.6
335.32593	71.4
336.31265	39.0
338.36349	15.9
339.23102	22.1
340.2601	476.3
341.35419	629.8
342.37637	771.5
343.33725	494.9
345.22244	3387.2
346.29404	6735.2
347.28778	3962.7
348.54999	63.3
349.19647	97.2
356.70587	66.0
361.37042	185.8
362.41855	99.3
363.39658	252.9
364.34811	220.7
365.31436	59.3
367.36102	138.9
369.25845	98.7
370.43997	55.2
373.34363	48.3
374.54398	11.7
379.23245	90.2
383.24426	30.7
387.23892	61.6
389.14465	67.7
390.52246	36.9
391.48059	64.1
394.49078	57.6
395.29837	12.9
396.33087	39.0
401.26398	92.8
403.43143	34.7
407.28592	47.5
414.47437	17.6
416.44208	17.4
419.53479	42.6
420.31281	32.5
421.39017	27.8
422.36777	55.0
423.14761	83.8
425.39249	216.6
429.25085	45.8
430.27029	93.1
431.47144	29.5
433.38202	35.7
434.37106	43.7
435.51447	33.8
436.45538	36.0
437.13065	41.5
440.3429	57.0
441.35309	74.7
443.35315	23.4
444.68417	15.1
447.54358	65.7
451.49509	9.1
453.24579	11.5
455.70398	25.1
459.55692	178.5
461.67984	21.5
463.34918	170.9
464.60297	115.5
468.1622	117.9
471.50897	67.1
472.77664	46.1
473.49286	50.4
475.47101	77.3
477.45361	24.8
483.46576	28.8
485.60596	72.3
487.31778	14.9
489.32809	126.3
491.48553	12.8
493.59018	77.1
499.3385	155.6
501.61517	52.4
503.27011	35.9
505.58218	98.6
510.99933	58.8
511.69199	9.9
515.65283	95.6
517.43829	197.4
519.55951	110.6
520.43115	75.6
521.57709	91.9
528.79468	44.4
529.63367	18.7
530.70813	114.1
531.67371	60.5
533.01959	26.9
537.19965	54.0
538.52094	398.2
539.60712	1090.3
543.53271	330.1
544.3551	8.5
553.63885	14.1
555.59955	193.7
556.63861	408.8
557.51715	1664.0
558.12976	71.7
560.97797	28.3
567.75525	21.6
569.26648	92.3
570.09625	84.3
570.94476	139.3
571.57605	304.8
572.37036	64.7
573.42651	370.3
574.66895	417.9
575.58838	887.4
577.49023	212.8
578.79913	62.9
583.35968	29.4
585.66071	377.4
586.76416	13.9
587.58142	40.9
594.20782	50.9
595.60663	206.2
599.30841	51.1
602.42554	79.1
603.71283	112.8
604.97083	70.9
612.54297	514.1
613.54913	3568.4
614.57172	263.5
627.06812	73.4
630.65918	3346.9
631.5755	2446.8
632.56781	221.3
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009JI3
PEPMASS=631.56134
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 196.2508; sirius atomic difference: 5C, 28H, 1B, 7N) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009JI3
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JI3
SCANS=4022
ADDUCT=[M+H]+
EXACTMASS=630.554040332031
FORMULA=N/A
SPLASH=splash10-001i-0376029000-c949f82ad17b9e532cc8
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap Velos
IONIZATION=ESI
CHROMATOGRAPHY=LC
119.10927	12.2
125.07414	40.5
127.87847	21.2
129.10216	26.6
131.03438	130.7
133.07057	166.1
134.97383	474.6
136.87924	341.8
137.61766	40.5
139.04637	42.3
141.04976	51.7
142.14906	24.5
143.05731	113.6
144.22061	31.5
144.9973	249.2
147.08755	262.4
149.01576	561.9
150.24937	41.2
151.11519	243.2
153.11185	74.0
155.01649	52.3
157.15323	84.8
159.07735	244.5
160.44174	37.4
161.08269	267.6
163.05031	720.7
164.13257	37.1
165.14554	256.1
167.06642	143.4
169.10553	38.6
171.15175	238.0
171.96191	8.3
173.12733	283.2
174.03648	40.2
175.09511	320.5
176.05544	46.5
177.06389	592.3
178.16353	23.0
179.14734	154.7
181.20039	67.3
182.0231	3.1
183.20306	27.8
185.12079	149.2
186.11589	3.5
187.10732	240.8
189.12932	371.4
189.88986	19.9
191.15189	484.2
192.37488	12.1
193.13208	102.3
195.15324	73.4
197.15341	40.5
199.12927	137.3
200.15933	8.6
201.14944	88.7
202.15182	23.5
203.17232	232.0
205.1355	253.9
206.22324	26.1
207.22412	154.0
209.18059	181.9
211.08232	6.9
213.2316	52.0
214.09933	25.3
215.18266	125.2
217.09073	256.2
219.16924	82.5
221.12787	121.8
222.11722	10.3
223.16553	59.3
225.09619	52.2
226.35501	13.0
227.21356	104.4
229.28421	38.8
230.10823	23.0
231.13449	64.9
233.15588	40.7
235.21121	229.0
236.22548	30.6
237.19411	73.6
239.19672	130.6
240.18073	16.9
241.18042	55.7
243.22641	65.9
245.21262	95.5
247.22794	227.4
249.13162	503.3
250.24274	33.0
251.17242	104.2
254.10745	11.3
255.30771	84.5
257.26608	39.0
258.06476	5.3
259.20181	120.6
261.23901	35.3
263.13104	282.3
264.06665	30.5
265.22299	916.5
266.37561	121.4
267.23615	1724.3
268.28244	42.6
269.21777	46.0
270.47885	4.5
271.31677	136.5
272.21259	22.5
273.29138	1122.0
274.32031	15.4
275.28903	153.3
276.30646	8.8
277.29239	477.9
278.26343	19.3
279.19687	33.0
280.31293	78.0
281.62833	11.9
283.2261	57.5
284.26215	7.6
285.33511	106.2
286.60019	12.4
287.34152	34.2
288.24658	9.4
289.30411	187.0
290.29816	174.2
291.22778	4984.8
292.30298	93.6
293.25012	1045.4
294.29584	73.9
295.33438	13.7
297.70554	18.1
299.22647	38.0
299.95911	2.2
301.30902	180.3
302.59103	58.9
303.31497	25.2
305.34378	110.6
306.46649	65.7
307.40656	90.7
308.34818	18.2
309.25797	19.3
311.40308	101.0
313.5285	25.2
315.52499	17.0
316.51651	14.3
319.33124	233.5
321.1723	169.3
322.40195	19.1
323.41214	202.9
325.36929	427.1
326.42712	26.4
327.20969	15.8
328.34567	38.4
329.28479	962.0
331.4093	35.0
333.22702	43.7
335.33698	15.4
337.21567	40.3
339.41641	10.0
341.38898	1202.2
342.29376	860.4
343.37192	293.7
344.37619	23.3
345.29639	151.7
346.34601	163.8
347.28757	7693.5
348.24362	107.1
349.35535	594.2
350.39282	19.1
351.48801	99.1
352.52466	35.5
353.61639	23.2
356.39865	3.1
357.33429	25.9
359.51379	35.6
360.31827	25.4
361.36237	4.6
362.40643	18.8
363.30975	83.3
364.5365	12.3
365.45511	61.0
367.45132	18.3
369.26208	17.4
375.3472	86.6
377.37131	6.7
378.3801	60.7
379.14117	16.2
383.26053	13.9
385.39044	33.8
386.4863	22.0
389.41718	66.1
390.60196	6.1
391.42371	15.1
393.51669	23.5
397.4325	18.1
399.63354	19.5
400.35617	11.3
401.55515	26.8
403.44031	9.7
404.5148	29.1
405.84906	12.3
407.18222	14.1
413.2388	9.7
414.27463	7.6
415.51157	10.3
417.44983	62.2
418.26746	8.1
421.51144	52.4
428.3497	23.3
431.64337	10.9
433.42392	17.9
434.38586	11.6
435.4747	10.9
437.38794	45.6
442.59253	30.0
443.40582	18.6
444.60233	7.9
445.58966	38.2
447.53793	16.5
455.4231	4.3
456.48859	21.3
457.75543	10.3
460.38727	9.2
466.31848	7.6
468.43622	9.6
469.55051	11.6
470.8775	11.7
473.47266	59.0
476.60306	21.6
477.55536	5.1
480.40097	12.1
481.60153	20.1
483.3656	12.6
485.66113	5.6
487.57852	46.5
489.42618	52.8
490.43594	39.5
491.50601	10.3
493.46576	9.1
496.70959	6.6
499.46121	11.0
501.52817	12.7
505.49194	7.8
507.47043	5.3
510.94098	10.3
514.61871	24.3
515.37543	6.3
517.72675	26.7
519.60303	51.2
520.66876	3.9
521.66418	89.4
522.54034	4.6
527.6507	18.6
528.45099	17.8
529.74457	36.6
530.56458	23.4
532.45404	15.5
535.55182	6.9
537.63013	16.0
539.67181	258.3
540.65033	45.7
542.41364	22.1
543.35681	44.5
546.79443	49.1
547.46875	6.8
548.62592	16.1
553.57538	8.8
555.68567	31.8
557.59589	1781.1
558.61462	158.9
559.73077	17.7
564.49542	9.6
565.59607	17.9
569.66016	19.6
570.62756	16.2
571.59814	42.5
572.58746	50.0
573.5351	240.2
574.69043	32.9
575.62225	907.2
576.45984	9.4
577.45746	20.6
580.09808	11.0
581.47931	17.2
583.67432	16.2
585.57166	23.7
586.73065	15.8
587.45465	57.4
589.45343	73.4
595.59277	93.8
596.57294	31.4
597.49536	32.8
598.2666	17.9
600.61365	37.7
603.8772	16.6
604.59912	9.6
612.78235	209.6
613.67542	908.6
614.65515	170.3
615.6449	22.9
616.37311	3.6
623.04321	23.7
629.49316	15.3
630.64246	1804.2
631.62543	16004.9
632.58716	764.3
633.50891	25.5
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009JI4
PEPMASS=631.564758
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 196.2543; sirius atomic difference: 10C, 28H, 1B, 5N, -2O; buddy atomic difference: 15C, 32H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009JI4
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JI4
SCANS=4023
ADDUCT=[M+H]+
EXACTMASS=630.557458300781
FORMULA=N/A
SPLASH=splash10-001i-0355019000-022822d8efcbd9d399a9
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap Velos
IONIZATION=ESI
CHROMATOGRAPHY=LC
122.97863	8.4
127.03629	15.2
127.90028	19.2
129.07777	5.9
130.97195	113.0
133.05261	127.3
135.00056	486.5
136.00502	16.0
137.07172	210.2
139.06361	37.8
141.01941	53.8
141.94943	8.5
143.04231	26.0
144.00334	11.4
145.05037	224.7
146.99496	303.4
149.0345	442.5
150.48964	21.4
151.133	345.1
153.10413	93.6
155.03392	29.3
156.98828	48.2
159.09158	188.5
159.89581	15.9
161.00629	274.8
162.03285	2.9
163.03004	601.6
164.11652	3.8
165.11337	231.7
166.21365	16.1
167.05002	70.1
168.08505	36.4
169.1963	4.6
170.99069	228.8
173.05374	179.1
173.97186	16.7
175.08537	372.9
177.04178	780.6
178.12607	5.7
179.16653	139.8
181.11108	124.1
182.09369	17.4
183.1149	28.3
184.01073	5.9
185.0892	164.7
186.15851	38.7
187.14798	162.5
187.79677	8.3
189.16876	250.1
190.1626	26.8
191.09607	594.6
191.89034	13.1
193.14102	146.9
195.06587	93.0
196.08578	24.3
197.2518	14.4
199.0025	110.8
200.06845	5.5
201.10614	145.1
202.13373	19.6
203.18826	175.0
204.30779	8.4
205.14702	270.7
206.31194	6.6
207.19012	106.7
209.06384	164.2
211.22006	17.5
213.22281	192.3
215.15277	114.1
217.09335	139.3
218.07413	7.2
219.12805	124.6
221.19873	252.0
223.18243	95.9
225.10648	4.6
227.16757	129.1
228.06198	9.8
229.23399	77.3
231.14235	114.1
233.25928	58.9
235.19775	218.4
237.18863	68.5
239.19104	22.4
241.2444	82.0
243.32837	54.9
245.26859	115.4
247.27094	61.6
249.15369	740.3
249.96686	15.2
251.20007	91.5
253.16415	14.3
255.21536	37.0
259.17664	69.7
261.16049	12.1
263.1301	437.6
265.23724	430.8
267.20038	1591.2
268.38751	55.4
269.19315	46.7
271.09625	92.4
272.18375	50.3
273.21814	1074.5
274.35318	34.6
275.29999	47.0
277.23865	426.5
279.23035	13.4
281.35608	15.8
283.21213	14.8
284.50507	17.4
285.29074	57.7
287.30588	90.3
289.26678	102.0
290.37708	89.5
291.2366	5155.8
292.16718	136.0
293.31589	345.2
299.26373	5.9
301.28284	155.6
303.13635	13.9
304.2941	17.3
305.25592	78.2
306.44086	33.7
307.36664	85.0
309.2363	30.5
311.28088	153.3
313.09375	30.9
317.30838	18.8
318.37186	6.3
319.37769	115.4
320.38	14.7
321.32941	68.5
323.31076	80.6
325.44464	274.8
327.42773	34.8
329.28677	803.7
330.17422	21.4
331.43884	31.3
335.30682	34.3
338.1554	19.8
339.51187	14.1
340.31403	10.5
341.31525	947.3
342.29379	631.4
343.30209	162.2
344.30023	5.7
345.36343	144.2
346.36749	140.2
347.29208	8740.8
348.30685	189.9
349.3309	281.1
361.33517	30.1
363.29825	152.9
365.43979	92.6
367.34018	26.7
369.32053	7.8
373.5423	6.8
375.36264	66.8
385.43332	17.9
389.4165	22.1
391.14185	6.6
394.35712	11.9
395.30698	6.8
396.25046	4.4
401.64417	32.7
403.19464	11.0
407.55811	19.2
417.4758	16.1
421.77921	21.1
423.53354	30.6
425.35495	13.0
427.5874	23.6
429.75089	15.8
431.50894	29.9
435.57483	2.8
436.26743	3.6
443.05774	3.7
445.62787	11.7
455.48758	5.1
459.38593	25.2
461.62024	18.4
477.57681	10.0
480.40863	17.6
483.49588	12.3
484.7612	15.7
487.4072	13.7
489.62134	12.5
495.60651	8.7
501.41745	12.0
506.67401	12.7
507.52432	16.0
511.54239	17.8
518.66022	6.8
519.55719	49.5
521.61847	51.1
525.81171	4.9
529.82294	3.2
533.56549	5.3
538.65552	15.3
539.56592	253.1
543.46167	2.8
554.19122	18.1
557.63898	1616.4
558.39478	36.6
559.28571	28.6
568.57965	7.1
570.4873	7.0
571.44165	52.9
573.9646	39.2
575.5271	698.6
576.40302	43.1
577.46936	23.2
585.65424	15.7
586.67474	16.7
587.5459	14.1
589.68726	18.7
595.4823	70.6
596.16675	18.9
599.21625	12.9
603.38257	6.1
611.92987	36.2
613.67029	407.7
614.64337	73.2
616.69452	18.8
623.12585	10.5
630.79108	1514.1
631.62305	19647.2
632.48889	396.0
633.20758	58.4
633.82593	18.7
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009JI5
PEPMASS=631.56311
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 196.2526; sirius atomic difference: 9C, 16H, 9B, 1N, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009JI5
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JI5
SCANS=4024
ADDUCT=[M+H]+
EXACTMASS=630.555810351563
FORMULA=N/A
SPLASH=splash10-001i-0477019000-7a5ac8baab61ee646d80
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap Velos
IONIZATION=ESI
CHROMATOGRAPHY=LC
122.91371	12.8
125.08917	10.7
127.1106	5.4
128.0051	7.7
128.95343	4.0
129.74609	11.8
130.99237	124.0
131.96252	4.4
133.03358	139.5
133.98126	7.1
135.05254	813.2
135.99294	3.5
137.07199	440.7
138.06316	11.5
139.04556	51.6
141.05649	69.6
142.08221	49.6
143.08623	101.2
144.07336	2.8
145.069	338.5
146.32838	23.6
147.14537	203.6
148.21674	14.1
149.00446	726.6
151.12305	385.6
152.10287	12.3
153.11751	118.8
155.00555	59.3
156.42776	13.0
157.08891	112.7
159.06207	394.9
160.34703	23.5
161.04131	523.5
161.96063	37.7
163.06882	698.8
164.04669	88.1
165.09944	324.5
166.4545	19.3
167.09554	93.4
168.19031	14.9
169.04617	68.7
169.77899	28.9
171.08708	292.4
173.19193	203.2
174.0946	15.8
175.11008	689.4
176.0146	31.5
177.07959	1032.8
178.12411	38.0
179.13167	188.9
181.03104	136.1
182.24364	16.5
183.21329	33.8
184.23663	41.9
185.11725	207.6
185.82007	11.0
187.14746	350.6
188.17859	15.0
189.07445	441.8
190.07657	36.1
191.07216	686.6
191.69229	21.9
193.1423	251.7
194.3905	39.1
195.0864	94.4
197.15024	86.9
198.32727	48.2
199.05963	232.0
201.16367	242.5
202.25609	9.8
203.08316	148.0
204.09161	5.8
205.11478	321.0
205.9431	6.5
207.19914	191.0
207.97003	11.3
209.12373	142.8
211.0518	25.6
213.12964	133.4
215.18091	162.1
216.22217	9.1
217.20367	156.4
218.25706	22.8
219.24277	169.9
221.10559	200.2
222.2287	6.5
223.11813	129.1
225.11478	5.9
227.22031	169.2
228.07425	6.4
229.12714	92.7
231.0079	157.0
231.96487	14.3
233.22066	167.6
235.13783	293.3
236.21588	15.6
237.15399	208.4
237.92557	12.6
239.16048	79.2
241.24847	74.3
243.23828	48.5
244.43707	4.0
245.21414	168.5
246.21088	23.7
247.29852	156.6
248.12372	6.6
249.20242	668.3
250.27756	52.5
251.23605	123.2
253.12018	49.9
255.20245	53.3
256.17685	24.1
257.33661	28.4
258.20624	30.3
259.20398	154.4
261.22488	73.3
262.04468	11.7
263.19623	446.7
264.44394	23.7
265.31094	827.4
267.21136	1938.7
268.33984	43.5
269.2261	81.4
270.3176	28.0
271.25046	250.4
272.21307	166.9
273.20422	1345.1
274.06656	63.4
275.2117	248.5
276.20581	5.4
277.26584	416.4
279.1687	18.3
282.11871	5.8
283.62115	37.0
285.31543	41.7
286.28333	43.7
287.17715	98.6
288.32608	4.1
289.29703	114.4
290.28787	141.8
291.24756	6269.4
292.24576	161.2
293.27322	868.3
295.38324	19.8
297.29089	29.2
298.30411	6.2
299.2626	10.4
301.30252	160.3
302.32507	10.9
303.2937	59.4
304.29108	27.8
305.21866	244.2
305.99976	8.2
307.33188	210.8
308.23694	6.9
309.21362	60.1
310.55939	29.0
311.34042	214.7
312.02679	43.3
313.28143	9.0
315.34906	31.3
317.36096	11.8
319.25171	188.0
320.40637	17.5
321.25919	117.0
322.37592	24.2
323.29178	87.9
325.27277	251.5
326.49649	30.2
327.616	41.0
329.27856	1248.3
331.31516	44.5
333.27261	16.4
334.54553	3.1
335.37677	11.5
336.35089	12.7
338.44501	4.2
339.38367	37.2
340.44641	28.5
341.33142	1997.7
342.32095	1562.6
343.36002	343.3
344.35022	58.0
345.33444	278.3
346.39078	333.8
347.29938	9662.4
348.22403	223.6
349.32648	374.0
351.38803	13.8
352.35223	3.5
353.25363	22.0
357.43457	10.4
361.46851	27.7
362.26306	7.4
363.34985	233.1
364.44315	17.3
365.40158	147.5
366.4234	21.6
367.55283	19.3
368.38406	9.5
369.24411	40.2
370.5795	24.8
371.50967	18.3
375.54828	127.0
376.5126	17.7
377.49796	34.2
378.29813	35.1
381.32965	19.4
387.45929	32.2
389.34302	110.8
393.41556	10.8
395.80585	20.3
396.60199	17.5
397.42416	24.2
403.43427	16.5
405.63651	20.0
408.35098	13.9
409.31345	29.8
410.41779	4.8
411.43762	10.0
413.52368	5.5
415.18832	10.7
417.46802	14.2
421.69287	31.6
422.37567	13.0
423.24744	4.3
425.75616	10.0
426.45602	2.9
429.46005	4.8
431.4993	23.7
435.42981	4.3
441.53601	34.7
443.4252	24.0
446.61017	28.1
448.52945	6.4
451.48407	15.2
453.27219	7.2
454.54987	12.5
457.18912	9.9
459.42014	29.8
460.49695	12.5
464.56439	9.9
472.53943	5.1
473.61752	19.9
475.64746	21.3
479.56204	41.1
482.52319	11.2
486.11703	18.9
487.57547	19.4
489.57071	26.4
490.53705	13.7
491.67853	16.4
493.57108	18.4
495.52841	8.0
501.4957	47.3
503.69876	19.1
506.71658	10.7
513.65448	15.7
518.26135	33.0
519.52539	40.0
521.53674	28.0
522.6048	13.2
527.51447	20.0
529.66467	44.3
532.68695	7.7
534.69238	8.2
536.60425	16.4
537.53186	8.7
538.74768	97.4
539.56665	342.8
540.51953	9.1
541.57269	27.2
542.57355	18.1
543.54712	9.6
546.44727	28.6
547.76855	28.8
549.72949	25.7
551.60168	16.1
553.9054	27.7
555.68835	28.8
556.78613	250.9
557.57965	2249.6
558.659	105.5
559.56616	44.4
560.60034	24.7
561.65472	11.0
567.63202	11.5
569.86041	21.1
571.52618	26.8
573.67798	136.7
574.65729	23.4
575.58655	823.4
576.59894	50.5
577.69537	9.4
581.62616	8.1
584.62445	16.4
585.71313	30.8
586.5202	27.2
587.5564	50.5
588.76105	22.0
589.53326	36.0
595.64075	83.2
596.55804	10.5
599.68048	9.6
600.85706	28.1
601.75214	3.2
603.76135	11.4
604.6087	15.3
610.24188	10.0
612.75012	278.2
613.63184	777.1
614.64221	285.4
615.68286	13.7
621.59125	27.9
629.36029	9.7
630.65668	2265.2
631.63153	19234.9
632.6123	638.4
633.8725	26.3
634.7854	2.7
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009JI6
PEPMASS=631.563232
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 196.2527) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009JI6
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JI6
SCANS=4025
ADDUCT=[M+H]+
EXACTMASS=630.555932421875
FORMULA=N/A
SPLASH=splash10-001j-0487039000-d7abb40857f94972ccd7
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap Velos
IONIZATION=ESI
CHROMATOGRAPHY=LC
123.11572	9.8
125.10081	4.1
127.94466	11.6
128.98486	36.7
131.07368	130.2
133.06476	145.6
135.01294	474.0
135.9796	5.7
136.99461	365.0
137.70113	5.9
139.06216	44.8
140.11156	10.1
140.86635	3.0
142.97597	72.9
144.9821	247.3
145.81816	21.5
147.04543	223.9
148.98718	470.0
151.14163	219.8
152.15303	18.1
153.13644	40.6
153.82877	12.7
155.14647	20.8
157.04562	126.4
158.09763	11.1
159.09947	198.0
160.97691	251.2
162.35381	44.7
163.1454	454.2
163.82205	28.9
165.15204	189.1
167.07513	59.9
169.14767	12.5
171.10704	221.6
171.93889	24.3
173.05299	194.9
174.18015	25.5
175.07835	316.8
177.05258	564.4
178.25787	28.6
179.16902	157.7
180.00974	9.8
181.10033	118.4
182.34003	28.5
183.07851	20.9
185.05753	82.2
186.3215	15.1
187.14322	125.3
189.07533	284.5
191.08749	614.8
191.88335	21.2
193.17773	151.8
195.06894	156.1
195.92502	18.8
197.06653	72.1
198.14584	4.4
199.17134	91.3
201.06497	86.3
202.5753	14.8
203.24541	157.2
204.07993	27.2
205.09863	223.1
206.08267	35.0
207.17291	88.1
208.18134	19.3
209.18274	60.7
211.17775	14.1
212.19519	9.2
213.14386	118.4
215.19653	93.5
215.9841	7.1
217.22011	113.0
219.22226	136.5
220.02248	13.7
221.17484	223.7
223.15921	116.4
225.086	10.6
227.16571	168.3
227.9313	11.3
229.20525	49.2
230.25694	2.0
231.18188	69.7
233.17508	97.4
235.1514	150.7
237.16891	108.2
239.17197	68.0
241.15393	67.6
241.99655	12.2
243.26099	56.8
244.27945	41.5
245.22845	68.2
247.22345	141.9
249.14053	546.4
250.08414	29.9
251.1825	71.7
253.08096	8.0
255.23746	52.2
257.18997	31.8
259.2525	113.2
261.34726	16.2
262.2244	11.7
263.20978	306.9
264.2547	31.2
265.2088	601.4
267.18561	1463.8
268.09476	33.5
269.25861	24.9
271.22464	75.5
272.21271	76.7
273.20987	726.6
274.34192	48.1
275.25037	189.1
276.3862	3.0
277.16992	445.0
278.23285	25.6
279.24768	40.9
280.51373	11.7
281.42786	33.0
283.21078	58.0
284.17755	13.3
285.36053	66.0
286.30951	8.5
287.23505	48.5
289.27194	71.0
290.06976	43.8
291.23553	4205.0
292.23492	124.8
293.32645	691.2
294.49286	55.8
295.21136	40.6
297.1955	24.1
299.71356	7.2
300.3616	4.8
301.31009	231.5
301.9704	22.7
303.3699	26.9
305.19089	163.9
306.03564	14.0
307.27777	115.8
308.3244	8.8
309.29004	3.2
310.45596	16.6
311.26904	149.5
313.19498	5.7
314.50507	5.0
315.2294	5.9
317.34067	4.0
319.327	120.7
320.03647	16.4
321.26266	95.6
323.34253	74.3
325.41357	278.2
326.15005	18.4
327.25745	39.0
329.28656	698.4
330.10651	13.0
331.30319	45.8
333.29132	43.7
334.32083	5.6
335.33105	42.3
337.32822	19.3
338.34305	7.0
339.2825	40.5
340.37387	34.5
341.33395	867.1
342.31381	874.6
343.39014	215.2
344.51639	40.9
345.38257	109.2
346.40173	130.3
347.28729	6762.5
348.48941	67.3
349.34552	227.6
350.33881	15.3
351.56134	21.4
352.41669	23.6
353.35306	14.2
354.58563	11.2
355.19864	10.3
357.38736	9.7
359.39725	17.4
360.12524	3.2
361.34189	16.8
362.20944	10.7
363.29071	172.8
364.21835	11.5
365.41837	121.9
366.29184	37.0
369.42181	29.8
370.50089	11.5
371.33563	13.2
373.54526	3.7
375.46252	28.8
376.51834	46.3
377.46414	16.9
378.48825	18.8
379.43155	16.6
380.37985	22.7
381.2388	9.5
385.20688	37.8
387.43231	4.2
389.3848	33.0
390.19348	19.9
391.79526	63.2
393.50131	13.6
395.33124	28.5
396.42212	30.3
397.4541	5.7
399.22031	5.8
401.57809	46.8
403.32208	25.2
404.58359	24.6
405.83252	37.6
407.43433	8.7
408.297	39.9
409.34875	10.4
410.39096	5.9
413.49146	6.8
415.52731	21.5
418.26532	34.0
419.49512	22.6
421.45459	25.7
424.27191	8.1
425.34531	19.4
426.85815	2.1
427.74329	23.7
428.42761	12.8
429.46301	16.9
432.51254	18.9
434.4892	10.5
435.59155	12.6
437.3689	7.8
439.7226	8.1
441.62256	27.2
442.33057	12.4
443.44656	21.8
445.41623	10.1
446.35501	10.2
447.48489	5.6
449.40891	13.5
451.57224	10.1
453.4566	19.0
454.54361	11.0
457.61673	18.6
458.59845	18.4
459.48654	28.9
460.52603	4.6
463.61057	42.6
464.44998	16.4
465.39352	8.2
466.33844	26.9
467.26416	15.1
468.60583	3.0
471.51193	14.1
473.39328	27.2
474.82562	6.5
475.47009	44.5
476.44339	24.9
477.66415	34.6
483.25803	47.4
484.29837	9.1
485.49338	8.5
487.25137	52.9
488.50964	16.8
489.46198	30.0
490.41623	13.2
491.51596	32.3
493.48358	18.3
494.39627	5.2
496.75433	10.7
497.60324	10.0
499.36987	24.4
500.73874	22.8
501.45969	51.8
502.47379	13.3
503.45151	23.4
505.53235	19.5
507.45264	16.1
511.49384	5.9
512.79492	21.2
513.51117	10.0
514.77893	7.7
515.61066	38.5
516.67261	18.8
517.55975	16.4
518.55603	50.2
519.62427	54.0
520.30035	12.8
521.51782	18.6
522.92139	5.8
526.54242	12.4
527.50623	6.3
528.54584	9.2
529.41541	83.2
530.54767	39.3
531.55969	68.5
532.59509	25.3
533.69977	40.1
535.37848	22.8
537.94525	5.5
539.54071	209.5
540.61847	6.3
541.66071	23.1
543.55774	96.3
544.61981	13.8
546.51978	12.7
547.5166	9.1
549.42987	24.2
553.62866	9.8
554.56506	10.6
555.5033	60.1
556.77765	76.6
557.58875	1454.8
558.35132	128.9
559.65692	30.8
567.9259	24.4
568.6311	7.4
569.72919	27.5
571.43347	247.8
572.50934	55.7
573.59802	275.3
574.67682	78.8
575.63782	669.7
576.58331	43.4
577.75964	42.0
578.52258	6.7
579.60504	26.4
580.66626	5.0
583.66858	10.3
584.74414	31.0
585.61713	58.5
586.72107	30.5
587.87878	64.6
588.95233	18.0
589.61432	45.6
590.66431	3.1
593.52087	16.3
594.55029	13.7
595.68774	165.7
596.72076	9.8
597.57715	6.1
598.61487	10.7
599.70087	5.4
600.89355	39.4
602.43542	22.0
603.57465	21.2
604.40063	5.3
612.65771	349.7
613.6311	1322.7
614.64984	295.1
615.75189	14.7
616.90765	11.7
622.08801	29.8
630.59857	1985.0
631.6037	9410.0
632.60638	931.4
633.43781	11.0
635.1344	14.7
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009JI7
PEPMASS=631.564087
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 196.2536; buddy atomic difference: 15C, 32H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009JI7
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JI7
SCANS=4026
ADDUCT=[M+H]+
EXACTMASS=630.556786914063
FORMULA=N/A
SPLASH=splash10-000w-0598025000-35af6c84192a3290d09b
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap Velos
IONIZATION=ESI
CHROMATOGRAPHY=LC
124.95766	3.3
128.96826	28.1
129.83881	16.1
130.92644	51.1
133.01222	163.7
133.94481	2.6
135.01125	460.3
137.06731	246.8
138.05798	3.6
139.13068	66.3
141.04289	20.2
142.05394	21.9
142.98936	129.2
144.17754	2.0
145.00481	169.5
145.92548	5.6
146.98471	263.6
149.0479	380.7
151.01187	279.8
153.20502	30.9
155.01996	6.6
157.00365	80.1
159.06013	222.8
161.0721	337.9
161.78058	2.5
163.01746	358.1
163.93729	9.0
165.12375	181.5
167.10384	64.7
168.98241	19.1
171.08348	146.8
173.08078	204.6
174.27287	9.8
175.07532	440.6
177.08987	560.5
178.20662	16.3
179.16351	74.6
179.77408	11.2
181.12079	138.4
183.08026	15.0
184.10617	17.8
185.02989	203.4
186.09875	3.5
187.1118	90.5
188.05833	12.3
189.1405	319.2
191.08316	564.7
192.09444	13.1
193.12706	139.8
195.11646	68.1
197.03299	3.9
199.17606	141.0
200.35019	16.5
201.15552	124.3
202.07932	2.9
203.16284	160.1
204.26004	16.2
205.09972	287.5
207.16798	150.9
207.92572	8.4
209.1156	68.6
211.16739	16.1
213.06146	132.4
214.01706	7.3
215.18654	97.1
217.20322	61.6
219.16632	120.8
221.14801	171.8
221.81149	2.5
223.13379	52.5
225.21527	13.8
226.12991	4.6
227.12221	104.8
229.21008	43.8
230.31805	11.9
231.24854	81.1
233.20523	37.3
235.14203	272.4
237.32474	54.3
239.23495	7.9
241.1761	85.5
243.13806	33.8
245.18451	65.0
247.30569	148.4
249.23334	397.5
250.08539	15.3
251.21265	83.7
253.25882	11.5
255.25134	32.5
257.2132	9.0
259.19662	101.9
262.30914	2.9
263.25903	299.0
264.00778	15.1
265.24338	286.5
267.18512	1453.5
268.20425	2.4
269.23254	74.0
271.08542	97.3
272.48135	57.7
273.20236	1087.5
274.13824	3.1
275.28659	85.0
277.21762	323.0
278.23508	19.9
279.21448	35.1
280.64493	6.1
282.25925	2.3
283.2731	22.7
285.297	24.6
286.99924	55.6
287.62506	4.4
288.3334	9.8
289.16193	109.8
290.33044	37.4
291.24255	4465.3
292.22644	58.2
293.25967	393.8
294.16571	11.1
295.23581	5.3
301.26965	234.1
303.34229	51.0
305.25888	170.8
306.44156	22.7
307.24594	107.9
309.26489	29.1
310.33868	19.7
311.26886	169.7
313.38675	33.5
319.31296	95.5
321.30206	43.1
323.37442	101.5
324.332	16.4
325.3786	121.3
326.36353	7.0
327.70975	34.9
328.45901	8.6
329.28067	739.3
331.47269	8.8
333.26776	27.6
334.3826	7.2
335.31934	21.5
338.41342	28.5
339.28482	22.8
341.35803	708.9
342.30884	533.2
343.4263	201.8
345.28873	71.0
346.31796	108.3
347.2897	7030.1
348.27469	105.7
349.34723	207.3
351.1413	19.4
352.35727	18.2
353.45233	15.7
357.47491	28.0
361.40793	18.7
362.4209	3.7
363.39627	141.6
365.21625	91.5
365.92654	2.5
367.46393	24.7
369.3299	13.4
373.45688	14.0
375.3606	35.3
376.25504	11.7
379.27777	3.6
389.48972	51.9
395.30051	46.5
396.64957	10.8
397.32074	8.0
399.57751	11.3
401.53458	23.1
402.28912	6.3
405.47238	16.9
407.47903	7.8
413.55688	7.4
417.3335	5.9
421.5824	10.3
431.41678	10.0
433.34241	31.9
434.38696	4.6
439.33978	8.1
441.44794	11.6
442.69626	20.0
453.2807	11.9
455.84668	10.3
459.46655	22.4
461.55203	9.5
463.60526	13.2
465.51041	4.0
468.75845	11.3
471.70358	14.9
475.01321	17.1
475.69666	13.8
476.62338	15.2
479.5332	4.0
483.75876	8.3
495.67911	14.2
497.11447	32.4
500.41306	4.3
501.45059	28.1
505.49518	19.8
511.55118	24.9
513.55847	21.2
518.43372	16.3
519.51544	17.2
521.59747	45.4
522.20166	4.6
528.57727	4.8
529.44055	21.3
538.54987	35.1
539.51617	168.8
540.88861	14.5
542.58972	17.5
545.62109	9.7
553.5943	12.1
555.75378	10.9
557.57092	1528.3
558.70575	27.4
562.92371	4.0
569.99298	13.5
570.59314	11.9
571.41394	24.3
573.59845	34.1
574.45056	37.8
575.57446	480.1
576.50098	49.5
577.51477	5.5
585.43481	6.2
586.59875	12.4
593.9541	12.0
595.77441	19.5
596.77838	37.5
599.58832	16.4
602.90851	13.4
604.83246	13.7
612.81201	128.0
613.68774	202.8
614.59705	69.2
623.58978	17.0
630.57349	460.5
631.62134	5778.4
632.64429	96.2
633.34326	4.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009JI8
PEPMASS=631.564697
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 196.2542; buddy atomic difference: 15C, 32H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009JI8
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JI8
SCANS=4027
ADDUCT=[M+H]+
EXACTMASS=630.557397265625
FORMULA=N/A
SPLASH=splash10-001m-0597038000-fb8e265079e2b7c986d5
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap Velos
IONIZATION=ESI
CHROMATOGRAPHY=LC
122.98053	10.0
125.01988	18.3
128.9785	4.6
131.01198	24.1
133.07741	84.3
135.02972	163.1
137.08023	126.5
138.01555	7.5
139.056	11.2
141.0737	5.7
141.92889	3.3
143.09175	48.5
145.0089	161.3
147.03023	159.5
148.00519	7.5
149.05757	110.4
151.11519	147.0
152.09848	20.1
153.20819	27.5
155.6218	10.4
156.94351	67.1
159.09738	100.2
161.19778	161.2
162.00537	11.6
163.14575	164.6
164.15222	6.0
165.1382	116.5
167.13419	61.1
171.0883	113.6
172.26085	4.6
173.14124	41.1
175.11201	198.0
177.13593	323.8
178.10724	15.6
179.11646	140.7
181.05627	28.7
183.17372	18.8
185.13139	107.0
186.21216	5.0
187.09146	108.7
188.48935	21.9
189.20361	220.1
191.13908	309.9
192.28793	10.0
193.13673	109.4
195.22922	60.5
196.11804	12.7
199.05406	11.5
200.16658	4.7
201.04355	20.7
203.19522	162.4
204.13351	15.3
205.2171	108.0
206.13033	16.9
207.16438	49.8
209.15524	40.3
211.01184	9.9
212.27649	9.3
213.14891	48.2
215.19638	16.1
217.21027	53.4
219.29962	56.5
220.97827	146.1
221.65054	11.8
223.21532	8.9
224.18301	6.9
227.21503	61.6
229.28041	42.2
231.21989	65.6
233.22475	33.7
235.19701	100.8
236.25958	7.0
237.16449	6.0
239.1604	44.5
241.12726	14.9
243.32825	7.8
245.24414	111.5
247.50381	33.9
249.25156	364.5
250.30344	42.9
251.24442	19.1
252.18243	8.6
255.76984	30.4
259.17929	60.4
261.2291	19.9
263.2309	250.0
264.18143	19.6
265.26392	152.9
266.31625	53.3
267.18552	664.9
269.2955	8.9
271.27313	24.8
272.22699	4.6
273.30563	484.3
274.35989	27.8
275.31702	20.4
277.33344	176.3
278.31415	33.6
279.17087	32.1
280.19638	4.9
283.36255	34.5
285.50171	36.7
287.29041	14.9
289.25641	24.4
291.23022	2172.3
292.16583	56.2
293.3223	96.8
294.38406	13.2
299.44919	6.5
301.31696	90.2
303.58444	9.9
305.21719	135.2
307.31564	18.6
308.34976	25.4
309.39545	22.7
310.69974	4.6
311.32385	100.1
312.3027	10.7
313.34567	21.8
319.41696	52.2
321.289	21.6
323.42078	36.9
324.4451	3.9
325.42108	123.1
326.11829	5.3
327.42538	5.8
329.28085	289.5
330.34778	7.0
332.26559	3.4
335.45404	6.6
339.58011	19.6
341.38895	405.4
342.33527	104.1
343.52798	23.0
345.49954	16.1
347.2919	2953.8
348.3299	169.1
349.53574	96.5
350.49649	15.2
351.56619	5.1
361.47922	17.5
363.37863	68.1
364.48303	7.5
365.39337	45.7
367.28149	2.6
368.35437	7.6
369.53613	22.2
371.41806	13.8
373.70145	20.7
374.35443	4.2
375.42725	50.5
377.24896	7.6
378.40985	14.5
385.53104	11.7
387.388	8.1
389.57098	9.6
392.68069	15.4
393.5163	5.2
394.54419	6.2
395.63306	7.9
396.53708	14.1
401.45731	6.0
403.42554	36.2
405.46902	10.4
413.48901	16.3
415.42502	14.1
417.43686	6.9
419.76239	36.9
421.5408	17.7
427.64786	3.3
440.45392	9.6
441.32687	24.3
442.63724	5.5
444.52029	22.4
445.5376	11.5
449.43604	22.0
450.35818	7.4
455.45166	21.1
456.4902	2.7
458.40222	5.9
459.27011	9.0
460.61096	14.5
461.52466	22.0
463.46661	19.4
465.56461	8.9
469.63617	7.5
471.46451	8.0
472.47263	21.3
474.52405	4.8
475.52908	42.8
477.61179	24.2
478.58688	3.7
480.05328	8.6
482.12659	37.5
484.58212	21.9
487.50983	15.7
500.66077	10.4
501.70599	38.3
505.51431	7.0
511.64539	31.2
513.47174	4.8
516.50989	9.9
518.65021	41.7
519.35944	11.9
520.11957	3.1
521.66772	15.2
522.44348	17.0
526.61877	11.9
527.60211	15.1
530.10724	7.7
532.63702	12.8
539.65552	85.9
543.5296	7.2
545.46674	16.9
547.62787	12.9
548.65686	11.3
553.52136	14.4
555.5929	15.6
556.86615	4.4
557.59198	801.5
558.64618	64.8
559.724	3.9
563.37024	5.3
564.65656	10.1
566.65228	8.8
567.76001	15.0
568.73755	7.3
569.63019	40.2
571.57269	75.8
573.49695	100.2
574.6651	44.8
575.62695	238.9
576.8559	14.1
577.6076	15.8
579.28741	6.5
581.62726	9.3
582.96936	7.7
583.80231	15.1
584.88348	4.1
585.66174	41.4
586.3576	8.0
587.66876	60.2
588.64429	4.3
589.68817	13.4
596.04321	120.5
597.59674	11.4
598.70239	10.2
599.87842	15.1
600.95648	8.3
601.6087	17.6
602.94519	6.7
605.12701	35.9
612.90894	121.8
613.70886	529.1
614.69379	203.8
616.80664	2.2
630.74933	721.3
631.66376	3643.0
632.63708	284.1
634.69641	13.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009JI9
PEPMASS=632.503739
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=38.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 197.1932; sirius atomic difference: 16C, 23H, 1N, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009JI9
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JI9
SCANS=4028
ADDUCT=[M+H]+
EXACTMASS=631.49643887
FORMULA=N/A
SPLASH=splash10-00lr-0273129000-e2507d500ef7db27c3bb
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
81.03381	27.0
81.06812	21.0
82.0339	30.0
87.0442	46.0
88.77103	20.0
93.06947	21.0
95.08515	38.0
101.50282	22.0
111.11263	26.0
117.08297	31.0
124.9744	46.0
136.08881	24.0
137.13066	53.0
143.07431	24.0
145.08743	22.0
145.93796	12.0
149.09596	59.0
151.07289	144.0
157.06482	30.0
157.09569	13.0
160.03831	27.0
160.11504	26.0
161.07852	33.0
163.03796	24.0
163.07585	18.0
172.11098	17.0
173.08739	72.0
174.08824	22.0
175.06122	14.0
175.09792	26.0
176.07581	19.0
177.08926	74.0
177.16702	27.0
186.05327	19.0
186.0894	62.0
188.11575	36.0
190.07901	29.0
191.11121	25.0
192.08319	23.0
198.21964	18.0
200.12094	28.0
201.07422	24.0
201.11496	245.0
202.12418	340.0
203.11456	23.0
203.60017	16.0
205.12141	88.0
206.16331	25.0
207.12543	28.0
211.12956	26.0
213.15915	21.0
216.13866	551.0
217.14487	603.0
217.20129	19.0
218.14857	119.0
223.16788	22.0
227.02298	13.0
227.04474	30.0
231.12413	26.0
231.4286	16.0
231.48904	14.0
232.12256	24.0
233.11096	15.0
234.15225	11.0
240.98105	26.0
246.1904	30.0
247.19882	20.0
248.18071	37.0
251.0795	22.0
251.12677	19.0
252.11035	17.0
253.09381	35.0
261.21729	20.0
263.82394	13.0
271.13864	16.0
272.12192	18.0
276.12997	22.0
277.19815	32.0
282.05045	25.0
284.29437	29.0
289.1434	17.0
289.24567	17.0
295.12167	21.0
296.12936	61.0
298.13586	22.0
301.13339	23.0
302.05667	17.0
305.24777	25.0
306.14423	31.0
307.25439	24.0
308.17487	26.0
310.14102	22.0
311.14938	19.0
312.18826	22.0
313.10669	31.0
316.22537	29.0
320.16223	25.0
322.14102	23.0
322.24374	26.0
323.15649	24.0
323.26117	17.0
324.12155	20.0
324.16211	23.0
325.1286	22.0
327.08865	35.0
328.27255	26.0
329.2374	18.0
329.27756	22.0
334.13724	24.0
335.16489	77.0
335.29218	11.0
336.10458	21.0
338.1745	11.0
339.18042	11.0
342.20343	26.0
345.20386	22.0
347.17719	24.0
347.25146	46.0
347.29544	26.0
348.31006	19.0
349.17557	29.0
350.17545	46.0
352.18796	48.0
353.19281	30.0
353.90775	12.0
355.2149	24.0
355.29691	28.0
357.07678	21.0
361.32812	31.0
362.31042	22.0
365.17154	11.0
366.18787	29.0
373.10657	25.0
373.31143	31.0
374.08392	21.0
376.29953	20.0
377.1937	14.0
379.18668	21.0
380.18832	22.0
385.30963	22.0
387.32019	21.0
389.19254	16.0
393.22318	16.0
415.28897	14.0
415.3602	235.0
416.36935	52.0
417.2851	19.0
417.36526	54.0
420.21042	20.0
425.17056	26.0
446.12198	24.0
450.61691	31.0
458.40823	31.0
459.22955	22.0
467.41162	13.0
471.28079	17.0
476.64905	23.0
483.30637	25.0
485.41309	16.0
493.20773	14.0
493.40045	15.0
497.42984	32.0
503.42377	13.0
511.44559	18.0
519.45538	37.0
521.4339	105.0
523.44391	33.0
526.35901	26.0
529.00427	23.0
539.44537	67.0
540.44159	11.0
545.47516	28.0
549.33569	23.0
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009JIA
PEPMASS=635.486735
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=39.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 200.1762) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009JIA
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JIA
SCANS=4029
ADDUCT=[M+H]+
EXACTMASS=634.47943523
FORMULA=N/A
SPLASH=splash10-00kr-3454229112-121062a4c1b327633b89
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
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INCHIAUX=N/A
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USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JIC
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END IONS

BEGIN IONS
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SMILES=N/A
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009JIE
PEPMASS=635.522655
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=39.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 200.2122; sirius atomic difference: 13C, 28H, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009JIE
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JIE
SCANS=4033
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INSTRUMENT_MODEL=maXis impact
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009JIF
PEPMASS=635.523252
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=39.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 200.2128; buddy atomic difference: 13C, 28H, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009JIF
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JIF
SCANS=4034
ADDUCT=[M+H]+
EXACTMASS=634.51595231
FORMULA=N/A
SPLASH=splash10-000i-0222149000-d324c6c7a2bad6091fab
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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1712.21704	13.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009JIG
PEPMASS=635.523495
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=39.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 200.213; sirius atomic difference: 7C, 25H, 1F, 4N, 1O; buddy atomic difference: 13C, 28H, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009JIG
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JIG
SCANS=4035
ADDUCT=[M+H]+
EXACTMASS=634.51619547
FORMULA=N/A
SPLASH=splash10-001i-0223149000-0d95991bac7f505409a5
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
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841.61017	55.0
997.11615	21.0
1063.35657	45.0
1099.53784	32.0
1183.82751	13.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009JIH
PEPMASS=635.524357
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=39.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 200.2139; sirius atomic difference: 6C, 25H, 1F, 6N; buddy atomic difference: 13C, 28H, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009JIH
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JIH
SCANS=4036
ADDUCT=[M+H]+
EXACTMASS=634.51705723
FORMULA=N/A
SPLASH=splash10-001r-0456339000-2f6d4d2f418681417bb0
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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955.69171	17.0
1068.45081	34.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009JII
PEPMASS=635.526023
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=39.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 200.2155; sirius atomic difference: 13C, 28H, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009JII
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JII
SCANS=4037
ADDUCT=[M+H]+
EXACTMASS=634.5187226200001
FORMULA=N/A
SPLASH=splash10-003u-1333269000-0a08ef239482fb149665
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009JIJ
PEPMASS=636.482605
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 201.1721; buddy atomic difference: 11C, 23H, 1N, 2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009JIJ
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JIJ
SCANS=4038
ADDUCT=[M+H]+
EXACTMASS=635.475304980469
FORMULA=N/A
SPLASH=splash10-000i-0124429101-645a86d04f4e2c7f1c6f
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=Bruker Daltonics micrOTOF series
IONIZATION=ESI
CHROMATOGRAPHY=LC
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BEGIN IONS
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END IONS

BEGIN IONS
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SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 206.042) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009JIM
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JIM
SCANS=4041
ADDUCT=[M+H]+
EXACTMASS=640.3451618500001
FORMULA=N/A
SPLASH=splash10-0fi0-0689837000-946c9f4138e8dfab59f6
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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1994.60352	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009JIN
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FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 206.1529; sirius atomic difference: 10C, 22H, 4O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
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SPECTRUMID=GNPS2LIB00000009JIN
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JIN
SCANS=4042
ADDUCT=[M+H]+
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273.22095	1893.4
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291.23206	11155.3
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365.30521	57729.1
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373.31036	1902.5
383.29282	2888.4
383.31555	32414.1
384.31982	3421.8
408.75403	1837.6
414.4949	1875.3
551.41003	2152.2
569.41992	2495.5
587.42902	3784.6
605.43878	3632.5
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009JIO
PEPMASS=641.50713
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=39.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 206.1966; sirius atomic difference: 13C, 28H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009JIO
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JIO
SCANS=4043
ADDUCT=[M+H]+
EXACTMASS=640.49982965
FORMULA=N/A
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MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=37.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009JIP
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JIP
SCANS=4044
ADDUCT=[M+H]+
EXACTMASS=642.99909499
FORMULA=N/A
SPLASH=splash10-0udi-0135229000-ac2367b4f09a0abf3592
MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009JIQ
PEPMASS=644.494157
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=39.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 209.1837) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009JIQ
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JIQ
SCANS=4045
ADDUCT=[M+H]+
EXACTMASS=643.4868566700001
FORMULA=N/A
SPLASH=splash10-0007-1542129000-b7d112ac6e95d48b2fcb
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009JIR
PEPMASS=644.49447
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=39.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 209.184) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009JIR
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JIR
SCANS=4046
ADDUCT=[M+H]+
EXACTMASS=643.48717017
FORMULA=N/A
SPLASH=splash10-0007-2633239000-3dbda60d4e23dfa4e0b7
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009JIS
PEPMASS=645.212524
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 209.902) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009JIS
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JIS
SCANS=4047
ADDUCT=[M+H]+
EXACTMASS=644.205224109755
FORMULA=N/A
SPLASH=splash10-053j-8910000000-83b6afbf8218ac04fcbc
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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347.29562	1611.3
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567.14008	1745.5
599.81421	1435.1
679.38544	1595.7
END IONS

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END IONS

BEGIN IONS
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DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
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SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009JIU
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JIU
SCANS=4049
ADDUCT=[M+H]+
EXACTMASS=646.415448531561
FORMULA=N/A
SPLASH=splash10-0ufr-0539000000-eee5d7add8e857af3947
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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107.08566	6431.8
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118.05213	1829.2
119.0856	3129.7
120.08074	1869.8
123.04321	1633.0
128.07047	3135.1
128.8891	1459.8
133.10114	4077.9
137.0963	1708.0
137.10713	1917.6
144.06564	16960.6
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145.09735	4397.5
149.22253	1483.7
154.08629	5802.1
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162.22449	1538.3
162.87422	1466.0
165.10242	7905.8
166.08635	2007.6
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171.11644	1638.5
176.0378	49839.6
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181.83855	1478.3
183.11319	2575.8
184.09683	6080.3
189.12773	7774.8
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190.13052	1450.9
198.31172	1487.2
201.12352	72653.0
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202.12662	5628.9
206.58189	1578.4
231.13416	3610.9
254.08546	1774.9
255.09738	3162.8
261.18124	2823.4
277.08615	2460.1
283.12912	34926.8
284.13263	3427.6
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293.57419	1633.4
301.13977	139647.8
302.14362	11784.5
311.26987	11482.6
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330.28448	10283.4
347.29083	52991.4
348.29486	7320.6
358.67477	1629.3
362.10519	3255.3
369.16614	1987.2
393.27472	2141.9
401.23956	3344.8
402.24155	1957.6
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411.28546	11132.3
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486.08585	6380.6
491.04611	1665.9
540.13159	2138.0
547.40674	2727.9
550.19177	2058.8
576.16724	1704.4
594.14569	1426.0
594.18127	12739.1
595.18329	2736.4
601.35486	6470.6
602.35638	3432.0
612.18951	7145.3
628.29254	2040.9
629.3017	2319.4
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009JIV
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 212.1129; sirius atomic difference: 10C, 16H, 2N, 3O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009JIV
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JIV
SCANS=4050
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MS2_EXPLAINED_INTENSITY=N/A
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101.07099	1432.5
102.09134	7297.5
110.07132	2543.4
112.03918	2403.9
116.07056	8538.5
119.11787	2116.1
120.0806	3560.6
122.09649	1746.8
126.0548	1972.4
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136.27582	1583.8
138.09128	1954.5
154.0862	8563.6
154.8868	1512.9
165.10236	12808.9
183.11249	3343.9
184.09659	6905.9
192.65341	1595.3
195.11298	1433.1
201.12329	98553.2
202.10687	4077.1
202.12656	5248.2
226.1179	2582.3
226.44038	1539.9
256.13339	8404.7
267.24387	1541.6
273.15939	3318.6
276.03876	1814.2
278.14874	2991.2
283.12906	41774.0
284.13208	3663.2
284.57141	1780.0
301.13943	165227.7
302.14291	13960.7
311.26941	24802.4
312.27249	2704.0
315.15411	1689.6
329.27994	103496.6
330.28333	7879.6
331.16144	1826.2
338.39429	1913.5
347.29047	64043.7
348.29349	5864.0
363.45468	1792.6
373.7619	1687.3
393.2742	3079.2
411.28522	12157.5
428.21359	4888.9
511.38092	2059.8
647.27527	3473.7
675.91992	2220.9
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009JIW
PEPMASS=647.509042
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 212.1985; sirius atomic difference: 10C, 28H, 4O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009JIW
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JIW
SCANS=4051
ADDUCT=[M+H]+
EXACTMASS=646.501742199527
FORMULA=N/A
SPLASH=splash10-00dr-0943040000-e37b19dd41408a098d56
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
100.57982	1632.7
101.68832	1708.8
105.07003	9558.8
107.08559	22381.1
107.65714	1465.1
107.96652	1588.2
108.66866	1507.3
109.06471	3594.8
109.10132	25472.9
109.22089	1613.2
110.1048	2116.7
110.36383	1576.9
111.08039	7564.7
111.11695	2028.9
113.09593	1980.8
117.06985	8181.3
117.2814	1569.8
119.08563	15826.6
121.09708	2837.7
121.1013	53149.9
122.10447	2023.7
123.08061	1970.6
123.11689	12865.7
125.09621	4299.8
127.07569	2280.6
129.06999	3210.4
131.0856	23879.1
133.10126	28643.6
135.11693	67530.2
136.12022	4497.8
137.0961	5587.3
137.13268	3985.0
139.11159	2356.0
141.06995	3249.3
141.09111	2227.9
143.08594	3944.4
145.10135	27631.5
146.62636	1913.8
147.07977	1988.2
147.11697	16056.5
149.09641	1886.0
149.13271	15728.6
150.13564	2008.0
151.11168	4841.1
151.14848	4080.0
153.12753	14178.7
155.08578	2936.9
155.10693	2048.5
157.10149	9545.4
159.11705	21880.1
160.12004	2269.3
161.13272	28686.0
162.10361	1900.4
162.13568	2578.0
163.11157	3664.1
163.14865	8192.8
163.15411	1658.6
165.12762	4112.0
169.10118	4044.0
171.11703	14772.9
171.13802	4699.4
172.12094	1964.7
173.13269	17702.6
175.14836	24503.3
177.1274	3400.0
177.16383	4821.7
179.14302	5786.6
181.10095	2425.8
181.12242	7147.8
183.11687	3632.4
183.13815	2086.2
185.13252	12721.2
186.13509	2099.0
186.66479	1715.9
187.13306	2507.6
187.14809	14631.1
189.16397	11457.7
193.15883	3512.1
195.13789	5153.1
195.17473	2344.3
197.13275	2824.4
197.15376	5381.6
199.14818	7280.0
201.16422	8243.2
203.17958	2139.5
205.19493	3031.1
209.15446	2827.5
211.14803	2417.1
211.16937	3211.0
213.16368	3970.7
215.17982	22605.4
217.19537	4631.8
219.17464	5163.4
223.16838	2642.9
225.16397	2604.1
229.19525	2056.8
231.17479	1925.4
231.21091	1649.2
233.19003	16459.9
235.16969	3933.9
235.20558	2594.3
237.18527	10509.4
245.17494	3863.7
245.18864	1877.3
247.20576	7010.3
249.18517	3625.7
249.22186	3280.7
251.201	24259.1
252.20392	3622.4
255.21115	4446.0
257.22806	2125.9
259.20581	3496.0
261.22122	4712.5
263.20117	4432.9
264.24094	1851.8
265.21616	5726.4
267.23187	3809.7
269.21121	5236.3
269.22525	2228.9
271.20697	2055.2
273.22119	10666.0
275.23703	4962.6
277.21649	9528.6
285.22086	2452.9
287.23691	6188.9
289.21609	3785.6
289.25266	3583.7
291.23212	49912.7
292.23578	8416.5
293.24817	2835.7
295.22711	3106.8
295.24203	2794.0
297.22144	2803.0
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299.23709	4197.4
301.25287	2764.3
303.23026	2412.1
303.26755	2362.5
305.24753	11552.8
307.26334	2839.3
309.24219	12541.0
313.25281	9233.7
314.25543	1976.8
315.26819	5901.1
317.24771	8554.4
317.70343	1959.9
319.26505	2388.9
325.25375	2335.5
327.26819	4197.7
329.28412	6606.8
331.26349	13856.2
333.27927	4597.0
339.26828	4500.6
341.28473	2839.3
343.26395	2833.2
345.27911	7528.9
345.54175	1931.1
347.2948	4947.1
349.27448	10472.9
351.30475	4385.8
353.28403	22659.8
354.28848	4121.5
357.27869	2372.7
359.29416	5869.6
361.31058	1864.2
369.31552	9302.6
370.31851	2858.4
371.29498	47710.8
372.29736	9143.3
372.63376	1680.3
373.31012	3295.5
385.31006	2831.9
387.3262	19162.2
388.32867	2188.9
389.30545	19746.0
390.30911	4517.5
405.33707	3095.0
407.31598	17973.5
408.31863	4104.5
409.34796	2102.6
431.35379	1777.4
436.8093	1740.8
447.34457	2384.0
485.40927	1865.2
500.75381	1813.8
503.42471	22037.6
504.42953	6150.9
521.43542	68520.7
522.43915	18297.5
532.48383	1941.5
539.44611	96221.4
540.44989	26250.2
557.45679	42902.4
558.46161	11015.8
575.46735	25360.7
576.47003	6461.6
593.47754	6620.2
594.48187	3375.7
634.4176	1638.7
645.46411	1855.7
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009JIX
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=39.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 214.1201; sirius atomic difference: 10C, 18H, 2N, 3O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009JIX
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JIX
SCANS=4052
ADDUCT=[M+H]+
EXACTMASS=648.42325724
FORMULA=N/A
SPLASH=splash10-0a4r-0755923000-3da90c3cb212ca3fbd82
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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91.05224	28.0
95.08849	33.0
97.03142	27.0
107.08296	33.0
113.05655	58.0
115.03827	92.0
115.07275	22.0
121.1005	47.0
122.06564	26.0
123.1116	23.0
124.07421	32.0
130.08781	25.0
132.08987	17.0
133.08789	66.0
135.11629	47.0
137.10013	38.0
142.08896	34.0
145.10223	33.0
146.09985	26.0
147.10268	24.0
149.07785	29.0
157.05154	17.0
157.09883	26.0
159.11559	51.0
161.1225	25.0
162.13071	25.0
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171.12041	29.0
174.13306	19.0
175.06026	394.0
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183.11398	59.0
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652.24139	31.0
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885.58142	20.0
896.04236	18.0
1054.61426	16.0
1122.66602	25.0
1143.78101	21.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009JIY
PEPMASS=652.42802
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 217.1175) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009JIY
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JIY
SCANS=4053
ADDUCT=[M+H]+
EXACTMASS=651.420719661233
FORMULA=N/A
SPLASH=splash10-004m-0962300000-5e8cc679d47e51b0588a
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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151.11174	2751.3
151.14853	3758.2
153.12733	2288.3
153.16397	1767.3
155.07021	5286.2
159.11649	2110.0
161.1322	2137.6
163.14812	7198.3
165.16393	1788.9
167.14305	2610.3
171.13792	3770.9
177.16356	2265.3
179.17931	5606.0
181.15868	2291.1
183.7598	2140.9
189.16437	2373.2
191.1796	2778.8
193.19502	2665.8
197.08101	1599.0
199.16931	2371.3
205.19478	1978.5
213.18518	3003.8
215.09158	16361.5
219.21063	2827.9
219.79782	1705.8
223.20599	2852.7
237.2216	3178.1
239.23705	26162.6
240.24059	9482.1
241.21638	3025.6
249.1846	2136.4
257.24759	2173.2
273.25809	2340.2
275.27338	44239.5
276.27673	6636.5
291.26791	4529.7
293.28394	118297.0
294.28723	14508.3
311.29456	20446.0
312.37711	1864.8
321.27802	1854.6
329.28381	2710.5
333.2785	9919.9
335.29352	2295.4
347.29422	3458.9
351.29007	8330.9
353.91882	1522.1
359.29449	5560.4
371.29343	2482.6
373.31058	7319.4
377.30475	7438.6
380.80624	1822.5
383.27457	3524.8
383.2941	13364.5
384.27942	2445.1
384.3009	2829.8
389.30508	5689.4
401.30524	27032.1
402.30838	5143.2
419.31534	24226.2
420.31842	6215.0
437.32635	24080.4
438.32846	3842.4
453.32251	7590.2
454.32446	5888.2
455.33685	33241.2
456.34048	6279.6
471.33038	3470.9
575.92059	2048.3
578.74017	1782.7
582.53607	2048.7
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009JIZ
PEPMASS=655.478613
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 220.1681; sirius atomic difference: 11C, 24H, 4O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009JIZ
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JIZ
SCANS=4054
ADDUCT=[M+H]+
EXACTMASS=654.471312605931
FORMULA=N/A
SPLASH=splash10-0a4r-0922010000-9f4bddec4627d0970ad3
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
105.06992	5349.5
107.08562	7892.3
109.06489	2024.4
109.10124	24735.2
113.09613	10841.0
114.98042	2027.2
119.08551	5624.7
121.06488	2299.7
121.1012	12706.7
123.0803	3672.1
123.11689	14631.2
124.08431	1642.3
125.09621	9550.5
127.11182	8406.7
129.66029	1609.8
131.08554	2070.2
133.1011	6684.1
135.08041	4219.3
135.11676	7214.5
137.09625	11874.1
137.13245	2841.3
139.07491	1851.7
139.11163	4508.8
143.10626	1779.0
145.10153	2748.5
147.11661	6652.0
149.1324	7327.9
151.07562	2862.0
151.11172	4912.1
153.09132	2171.2
153.12753	4279.9
155.1064	3747.6
159.117	11378.1
161.09619	2580.9
161.13268	7639.4
163.14822	2024.4
165.12737	2565.6
173.13252	6109.6
175.14806	6282.0
177.12733	10468.0
177.16376	6863.6
177.50989	1602.1
179.10637	1892.8
179.14293	3286.2
181.12166	1637.5
185.13252	2620.8
187.11128	2360.8
187.14806	4069.6
189.16359	5505.5
191.14293	5175.6
193.15829	2867.8
199.14778	1728.8
201.16377	3953.3
205.12224	11669.1
207.13835	1974.8
207.17462	2842.8
215.17929	2207.2
223.12332	1617.2
223.13306	8905.1
227.17926	2235.7
233.15341	2748.5
241.1945	1761.8
243.17455	2410.6
243.21069	7071.0
249.14572	1515.9
257.18994	4440.5
257.35938	1603.0
261.22104	6246.2
263.19965	2253.3
265.15143	1793.1
269.6785	1562.6
273.18414	2113.2
277.21591	1752.1
279.19568	2437.3
279.23193	14022.3
285.1861	2070.1
301.25204	4981.7
302.25571	1512.8
303.19495	4861.9
315.61108	3575.8
315.62531	3209.5
315.64038	2816.8
317.24783	3882.5
319.26328	10999.4
321.20502	3051.0
329.28278	1922.0
335.25806	2872.7
337.27423	17664.6
338.27777	2052.0
347.2934	3001.6
373.31036	5225.7
391.32056	2887.1
399.32639	2677.1
409.33102	4474.9
417.33713	3463.4
435.34744	3260.5
533.39844	3925.9
536.09589	1667.8
551.40771	5558.6
569.41956	9859.7
570.42261	3369.4
587.43158	11763.0
588.43402	1919.5
605.44208	15912.3
606.44604	2656.9
625.38965	1711.1
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009JJ0
PEPMASS=655.514261
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 220.2038; sirius atomic difference: 12C, 28H, 3O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009JJ0
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JJ0
SCANS=4055
ADDUCT=[M+H]+
EXACTMASS=654.506960834828
FORMULA=N/A
SPLASH=splash10-02aj-5903000000-4bef594c42c6b0f9f075
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
51.0988	6193.6
51.31049	5050.7
55.05495	49629.4
57.03427	17186.2
57.07064	31629.5
59.05003	10466.6
67.05488	102167.6
67.41854	6601.4
69.07048	98232.6
69.61822	5785.1
70.37217	6357.0
71.04975	28761.6
71.08607	15622.6
73.06522	7155.7
76.96215	6184.1
79.05474	32210.2
81.07039	252541.3
83.04984	6532.7
83.08604	243844.7
85.06532	34920.2
85.10149	11446.2
93.0703	109552.0
95.0859	135183.2
97.06503	74720.9
97.10153	131744.1
99.08074	21687.9
101.05982	15787.5
105.07028	8864.8
107.08578	153326.5
109.10133	83592.8
111.08062	78898.4
111.11697	19729.1
113.13536	6535.1
115.07587	13766.3
117.94821	7786.1
121.10125	165826.0
121.11477	7994.7
123.11683	43591.6
125.09621	50398.6
130.08806	7852.8
133.10133	13850.0
135.11641	38437.7
137.09627	8390.5
137.1326	11764.5
139.11194	27584.3
139.14833	8357.0
143.10725	9954.9
145.03125	6440.2
147.11691	20692.9
149.13242	308537.2
161.13263	25701.9
163.14798	391962.2
165.12729	25271.6
167.14291	223006.2
179.14296	43082.8
181.15852	280945.2
185.15306	42699.3
198.34436	7074.6
199.16898	73224.4
241.17966	43625.3
247.38986	8023.1
255.19469	50213.8
259.19128	18884.9
263.23624	10108.5
267.23224	8541.8
273.20544	13467.2
311.2739	11088.9
325.28989	8460.7
329.28372	32083.5
343.298	14525.8
347.29413	179125.9
348.43393	7404.4
356.81854	8570.7
361.31015	92377.7
362.59128	7891.0
365.30487	297674.4
379.32022	168551.4
383.31479	100114.7
397.33118	55680.5
439.34164	32915.1
453.35617	11515.7
457.35532	10743.8
563.4668	20275.7
581.47626	15647.7
637.50043	34456.1
655.51514	114052.8
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009JJ1
PEPMASS=655.527454
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=39.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 220.217; sirius atomic difference: 14C, 30H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009JJ1
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JJ1
SCANS=4056
ADDUCT=[M+H]+
EXACTMASS=654.52015437
FORMULA=N/A
SPLASH=splash10-0a4i-0001009000-aa1c6d1a569776d24e92
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
121.1	33.0
123.0437	19.0
135.11707	24.0
149.13104	21.0
162.13707	26.0
173.13408	21.0
180.11514	32.0
190.03067	11.0
195.50163	37.0
201.13132	21.0
227.20598	12.0
231.16121	21.0
233.19231	16.0
235.09052	27.0
241.20134	22.0
244.1864	22.0
249.12126	18.0
250.25879	19.0
266.28354	25.0
275.18185	29.0
278.6424	22.0
282.285	53.0
283.28055	22.0
295.29794	20.0
300.30255	39.0
310.1781	27.0
314.28925	32.0
317.1749	22.0
318.30469	22.0
319.26526	17.0
326.26178	19.0
329.28119	22.0
333.21472	22.0
337.16586	19.0
343.33524	21.0
344.24905	38.0
344.90247	38.0
345.25989	19.0
346.23706	31.0
346.26657	38.0
347.2276	22.0
347.28912	19.0
351.29501	22.0
352.29007	30.0
362.24057	24.0
363.28918	24.0
363.33096	17.0
365.2681	17.0
369.24127	20.0
372.33051	11.0
383.3746	22.0
384.32648	14.0
385.34058	23.0
394.36588	19.0
396.42722	19.0
479.3573	25.0
526.47241	17.0
528.50098	14.0
547.47113	22.0
556.51752	27.0
571.51031	13.0
573.50537	48.0
574.52783	23.0
575.51599	13.0
589.53162	30.0
590.5152	19.0
607.52954	15.0
616.42987	22.0
617.5542	26.0
617.87366	21.0
618.56689	19.0
619.5766	19.0
619.62183	19.0
620.59766	13.0
632.16907	13.0
635.57672	17.0
636.52997	19.0
638.5567	12.0
638.60156	63.0
649.49811	11.0
652.51154	84.0
652.66034	55.0
653.3913	37.0
653.51123	398.0
653.6543	16.0
654.51532	161.0
654.61786	18.0
655.4704	118.0
655.53149	594.0
655.62744	13.0
656.26379	12.0
656.53058	222.0
656.61945	79.0
657.4093	18.0
657.46399	26.0
657.54559	946.0
657.87885	14.0
658.05957	19.0
658.32831	21.0
658.37256	14.0
658.54968	259.0
659.37732	52.0
659.55731	556.0
660.56329	165.0
661.53369	17.0
661.57208	21.0
662.01978	17.0
664.50909	12.0
665.37183	26.0
665.68091	11.0
748.23871	13.0
975.46625	35.0
1043.00977	18.0
1047.58203	17.0
1059.91064	12.0
1281.96497	15.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009JJ2
PEPMASS=656.531019
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=39.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 221.2205; sirius atomic difference: 4C, 23H, 1B, 10N) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009JJ2
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JJ2
SCANS=4057
ADDUCT=[M+H]+
EXACTMASS=655.52371885
FORMULA=N/A
SPLASH=splash10-0a4i-0333219000-4c060d5b91ec52b7a0c3
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
83.08585	196.0
88.04676	244.0
89.06084	456.0
89.58867	20.0
91.07565	280.0
91.27686	36.0
92.23663	24.0
97.10287	212.0
99.04205	212.0
107.08303	208.0
109.06288	224.0
111.06925	20.0
113.15311	60.0
117.09048	272.0
123.0765	252.0
123.5909	96.0
124.11082	224.0
125.13168	256.0
126.64619	20.0
127.14558	140.0
132.57553	20.0
133.08664	1696.0
134.04913	108.0
134.08827	476.0
135.04762	176.0
135.12155	136.0
136.11705	284.0
139.14658	204.0
141.17061	220.0
142.17625	260.0
142.4395	132.0
143.06656	192.0
145.06372	236.0
145.09964	240.0
147.11572	188.0
151.80133	20.0
152.11011	60.0
154.09024	188.0
155.18031	176.0
156.10304	248.0
159.10284	224.0
161.1337	260.0
163.1123	164.0
164.09128	152.0
165.08594	120.0
166.08104	60.0
167.06628	212.0
168.14209	240.0
169.19031	184.0
171.10258	368.0
171.12743	192.0
172.09622	152.0
176.12004	176.0
177.11247	944.0
179.1272	216.0
183.07857	188.0
183.0974	188.0
183.13776	244.0
184.06708	116.0
187.07849	164.0
187.11385	264.0
190.1116	132.0
194.19553	176.0
195.1358	248.0
199.13838	60.0
200.10741	164.0
201.15773	208.0
204.12346	200.0
205.14154	160.0
206.10222	284.0
209.11555	200.0
211.09808	108.0
213.11147	236.0
214.11269	192.0
215.14368	196.0
216.03395	124.0
216.61874	20.0
217.19553	80.0
219.12462	240.0
219.20995	180.0
220.17059	116.0
221.13284	220.0
223.14809	120.0
225.10939	152.0
227.12807	140.0
231.09314	184.0
233.15752	324.0
233.18915	192.0
236.13396	208.0
236.76979	260.0
237.1064	228.0
237.17987	176.0
237.22885	68.0
239.14665	308.0
241.11305	252.0
242.14395	264.0
245.0419	172.0
245.13525	220.0
247.10945	240.0
249.15118	128.0
255.16162	180.0
258.08191	212.0
259.16251	156.0
259.53067	124.0
260.15234	116.0
262.21497	216.0
262.96234	88.0
263.00424	144.0
263.21384	172.0
265.11047	68.0
265.14136	180.0
265.16553	164.0
265.4537	64.0
265.77771	64.0
267.12439	168.0
267.15228	412.0
268.16187	144.0
269.92596	116.0
270.14157	192.0
270.27881	244.0
271.17178	244.0
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275.20343	156.0
276.23666	168.0
277.103	148.0
279.20837	72.0
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282.23941	204.0
283.1954	144.0
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290.13913	232.0
291.19656	120.0
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294.19293	120.0
299.14758	152.0
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309.16702	168.0
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310.25858	180.0
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313.31107	220.0
314.30911	220.0
315.30026	264.0
317.19949	204.0
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318.33273	28.0
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323.32135	56.0
324.35168	60.0
325.13623	244.0
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327.28696	120.0
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331.14465	164.0
331.22247	104.0
331.86316	140.0
333.13193	160.0
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343.22165	192.0
345.16534	152.0
346.22614	156.0
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355.26947	160.0
357.32581	288.0
359.17331	188.0
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360.22345	172.0
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361.22202	120.0
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362.25803	152.0
364.27756	260.0
367.23547	188.0
367.31168	48.0
371.25067	384.0
372.23923	148.0
373.2832	20.0
373.31778	120.0
375.28314	116.0
377.22278	176.0
377.25366	236.0
379.16739	204.0
381.33829	160.0
383.20786	120.0
385.23254	144.0
385.35904	168.0
385.39026	60.0
387.21887	40.0
388.2092	176.0
388.24054	104.0
391.21143	148.0
391.3147	212.0
393.35339	204.0
394.28839	260.0
395.30353	204.0
397.22284	296.0
399.46857	40.0
401.26254	204.0
402.97672	148.0
403.39188	92.0
405.93927	20.0
408.33398	152.0
410.87274	148.0
411.2355	192.0
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413.36685	132.0
415.25653	272.0
417.3089	200.0
419.31747	28.0
421.3334	200.0
423.31638	212.0
423.36957	280.0
426.33212	124.0
426.38547	108.0
427.36304	244.0
429.24734	128.0
429.31735	172.0
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1953.5177	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009JJ3
PEPMASS=657.435334
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 222.1248) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009JJ3
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JJ3
SCANS=4058
ADDUCT=[M+H]+
EXACTMASS=656.428033600914
FORMULA=N/A
SPLASH=splash10-0a4j-1910000000-a5223c3a14ab047bcc6c
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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658.42999	117511.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009JJ4
PEPMASS=657.508416
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=39.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 222.1979; sirius atomic difference: 13C, 28H, 1O; buddy atomic difference: 15C, 26H, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009JJ4
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JJ4
SCANS=4059
ADDUCT=[M+H]+
EXACTMASS=656.50111624
FORMULA=N/A
SPLASH=splash10-0a4i-0001019000-49b145c6eb30d25afcbe
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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BEGIN IONS
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DATACOLLECTOR=helenamrusso
SMILES=N/A
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INCHIAUX=N/A
PUBMED=N/A
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009JJ6
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DATACOLLECTOR=helenamrusso
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INCHI=N/A
INCHIAUX=N/A
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137.13249	5839.1
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141.09125	1981.2
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165.12752	7665.7
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171.11687	2232.7
171.30385	1987.1
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177.16373	24647.2
178.16707	2687.3
179.14281	4541.4
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185.13258	2796.5
186.90652	1877.4
187.14818	12055.3
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190.16695	2227.4
191.1429	5808.5
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219.17467	9793.5
220.17758	1998.9
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244.21266	2343.4
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292.23514	2601.3
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314.03171	2004.8
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330.28665	5266.7
335.25702	4309.2
337.27426	2287.4
345.27872	3037.7
347.29453	149827.8
348.29752	23619.3
365.30505	134516.1
366.30841	20925.5
373.31055	4562.6
383.31546	82938.2
384.31927	13774.2
391.31836	2224.2
399.32745	2276.7
401.30493	2638.7
410.21875	1989.3
417.3363	3647.4
432.88187	1772.9
453.33365	1680.4
515.38806	1865.8
518.4845	1962.1
523.41522	2030.9
528.05627	1961.3
533.3985	3180.3
551.40759	6487.5
569.41864	9057.9
570.42261	3452.1
587.43079	11962.0
588.43585	2688.6
597.37585	3088.9
605.44049	14532.4
606.4472	2519.0
623.43878	2474.7
657.39575	6284.6
658.40033	5674.5
659.41327	12964.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009JJ7
PEPMASS=658.96581
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=39.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 223.6553) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009JJ7
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JJ7
SCANS=4062
ADDUCT=[M+H]+
EXACTMASS=657.9585099
FORMULA=N/A
SPLASH=splash10-056r-1453329111-1b3abfe449bda76d52de
MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009JJ8
PEPMASS=659.363822
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=39.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 224.0533) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009JJ8
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JJ8
SCANS=4063
ADDUCT=[M+H]+
EXACTMASS=658.35652233
FORMULA=N/A
SPLASH=splash10-00vi-0578829000-14262329ee8edc5aa792
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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1295.78809	96.0
1351.57983	44.0
1375.29749	24.0
1397.2218	64.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009JJ9
PEPMASS=659.372437
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 224.0619) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009JJ9
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JJ9
SCANS=4064
ADDUCT=[M+H]+
EXACTMASS=658.365136523438
FORMULA=N/A
SPLASH=splash10-0007-0012359000-76199856d35de4609323
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
186.03633	3.9
193.02589	2.2
194.2337	22.0
196.08653	17.8
199.20798	1.8
200.17007	65.8
201.06209	51.9
206.097	15.4
210.91351	50.7
212.24867	6.8
213.13669	3.1
214.15642	18.1
215.16508	38.0
216.26111	7.6
218.2644	6.1
219.09735	11.7
220.19354	17.7
222.30551	11.9
223.11505	8.9
224.19992	3.3
225.12874	26.6
226.10928	19.0
228.25142	95.1
229.17175	125.9
230.0238	50.6
231.1219	7.1
232.18106	4.9
233.10599	14.7
234.17155	56.6
235.52483	18.0
237.20453	7.1
239.19916	10.2
240.23424	35.9
240.8567	13.6
242.1308	30.8
243.16597	21.4
244.26587	43.2
245.16309	25.4
246.14622	23.0
247.22134	21.8
248.27235	17.3
249.3537	14.8
250.21793	5.9
251.34341	8.0
252.16208	23.2
253.17787	35.7
254.095	31.6
255.1344	29.3
256.18463	18.9
257.20135	77.5
258.27158	40.3
259.34845	6.5
260.33453	29.8
261.14993	40.2
262.18237	19.9
263.22385	4.9
264.17148	5.7
267.33167	4.3
268.19409	46.5
269.13199	2.1
270.17569	68.6
271.21564	33.9
272.21921	9.9
274.0907	27.1
275.10724	6.2
276.19931	4.3
277.18073	7.7
278.92429	7.2
280.08044	22.5
281.09979	16.4
281.75217	21.6
283.15607	31.6
284.31427	28.2
285.20706	43.7
286.20682	124.8
287.28531	56.2
288.25543	7.5
289.18237	38.8
292.24948	28.4
293.33771	18.7
294.34497	23.3
296.17404	92.0
297.1113	28.7
298.22955	39.5
299.20117	20.0
300.16534	21.6
301.23444	45.7
302.12634	47.0
303.1738	21.8
304.36426	6.2
305.24655	20.6
309.56049	39.7
310.21945	83.5
311.2356	28.0
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313.13464	88.7
314.20703	61.8
315.1521	2.7
316.0769	27.7
317.26871	8.4
317.98761	58.8
319.15503	7.9
321.18799	14.2
322.09161	21.4
323.1727	17.1
324.05481	9.3
325.07025	27.9
326.2254	9.4
327.17227	34.9
328.39484	64.9
329.28534	119.5
330.22318	19.3
331.23114	30.7
332.29572	7.9
333.27698	10.0
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335.18097	27.7
336.09601	13.5
337.18982	34.5
338.2756	35.3
339.33893	35.5
340.36444	22.8
341.30841	39.9
342.33215	62.4
343.20123	44.9
344.17004	4.5
345.12024	27.6
346.19339	27.7
347.29825	101.2
348.17273	12.2
349.22302	16.7
350.26404	18.2
351.25708	27.0
352.2934	58.1
353.19104	45.8
354.13855	48.9
355.19348	54.8
356.28308	58.7
357.37213	20.4
358.31961	104.6
359.25824	5.2
359.94254	19.7
361.25116	139.2
362.08557	4.8
363.19553	8.4
364.1604	76.9
365.21381	60.1
366.06934	10.2
367.33035	38.5
368.30368	15.9
369.29883	21.3
370.15228	36.3
371.22379	65.2
372.30136	123.9
373.22729	75.7
374.2731	45.4
375.30414	28.2
376.2514	31.5
377.29987	13.6
378.36194	43.0
379.23358	34.9
380.28134	23.9
381.35352	211.3
382.23999	266.3
383.42087	152.9
384.37192	69.2
385.17627	92.4
386.3165	17.4
387.1947	65.6
388.57965	5.5
389.33972	30.9
390.3667	5.9
391.14392	23.0
395.2099	13.6
396.26447	104.8
397.3501	29.1
398.30597	91.0
399.2713	171.3
400.25671	267.2
401.28003	164.3
402.25464	62.5
403.52582	45.3
404.23303	11.6
405.34668	11.1
406.26202	38.4
407.45065	9.6
408.3302	10.9
409.30334	29.4
411.11151	15.9
412.27756	19.5
413.21579	150.7
414.23575	88.0
415.2926	55.0
416.30042	56.7
418.52008	33.5
419.61777	23.1
420.29861	55.9
421.3591	41.2
422.37616	28.6
423.48444	18.6
424.43823	26.6
425.33691	35.1
426.9527	47.2
428.27777	42.2
429.19659	8.7
430.53278	72.8
431.32135	82.1
432.41339	141.0
433.2887	8.6
434.25116	15.5
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437.14429	12.8
438.34296	25.7
439.24951	8.1
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443.43365	39.2
444.71497	28.9
445.328	16.6
446.43054	51.6
447.11938	19.8
447.914	42.1
449.71252	68.4
450.37195	51.9
451.33374	18.7
452.33325	42.7
453.68988	9.2
454.36029	23.4
456.42566	37.5
457.3808	20.6
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461.30298	44.8
462.44104	8.4
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471.01337	4.0
472.31464	15.2
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475.22266	30.6
476.48785	18.9
477.36273	63.4
478.26483	55.1
479.40143	47.3
480.35071	25.3
481.28473	69.6
482.31793	4.1
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484.40857	77.7
485.44476	206.9
486.41736	80.0
487.17371	21.8
489.44513	26.0
490.4364	13.8
491.91766	76.5
493.18579	22.0
494.08844	114.6
495.32776	334.9
496.3653	123.4
497.586	99.6
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499.31757	49.0
500.39111	61.6
501.40411	34.8
502.49945	104.6
503.52405	70.9
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506.37451	59.4
507.61853	15.6
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510.28894	19.4
511.48621	126.0
512.29303	55.1
513.36053	304.3
514.39398	83.6
515.22552	67.2
515.98041	10.7
517.23657	45.8
519.73676	13.0
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524.06543	30.7
525.26666	12.3
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528.39722	41.5
529.39447	91.0
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532.41693	68.0
533.19446	16.8
535.38135	48.2
536.46594	19.9
538.25476	36.4
540.21924	38.3
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543.34644	17.8
545.21698	512.0
546.0874	1455.3
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551.00873	43.2
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638.30334	13.5
639.05695	44.3
639.83582	286.7
640.60413	1093.2
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BEGIN IONS
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BEGIN IONS
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COLLISION_ENERGY=30.0
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SEQ=*..*
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
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SPECTRUMID=GNPS2LIB00000009JJC
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JJC
SCANS=4067
ADDUCT=[M+H]+
EXACTMASS=661.5132030890201
FORMULA=N/A
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MS2_EXPLAINED_INTENSITY=N/A
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375.29071	5981.8
465.35703	28300.3
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509.38306	52720.5
615.55463	2399.0
662.43811	2543.5
END IONS

BEGIN IONS
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PEPMASS=663.453459
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=39.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
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SPECTRUMID=GNPS2LIB00000009JJD
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JJD
SCANS=4068
ADDUCT=[M+H]+
EXACTMASS=662.4461591
FORMULA=N/A
SPLASH=splash10-03di-0012329000-70e81325089ccb4d3093
MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009JJF
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CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=39.0
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DATACOLLECTOR=helenamrusso
SMILES=N/A
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BEGIN IONS
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BEGIN IONS
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EXACTMASS=662.5464147700001
FORMULA=N/A
SPLASH=splash10-03di-0334129000-121281936610887b99ea
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009JJJ
PEPMASS=663.554195
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=39.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 228.2437; sirius atomic difference: 11C, 28H, 1B, 3N, 1O; buddy atomic difference: 15C, 32H, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009JJJ
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JJJ
SCANS=4074
ADDUCT=[M+H]+
EXACTMASS=662.54689545
FORMULA=N/A
SPLASH=splash10-03di-0335329000-1b456720f9a7afca3523
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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1111.03137	16.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009JJK
PEPMASS=663.557322
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=39.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 228.2468; sirius atomic difference: 15C, 32H, 1O; buddy atomic difference: 15C, 32H, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009JJK
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JJK
SCANS=4075
ADDUCT=[M+H]+
EXACTMASS=662.55002248
FORMULA=N/A
SPLASH=splash10-03xr-0445229000-e1a26809c7aaa614e07d
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009JJL
PEPMASS=665.551179
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 230.2407; sirius atomic difference: 18C, 30H, -1O; buddy atomic difference: 18C, 30H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009JJL
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JJL
SCANS=4076
ADDUCT=[M+H]+
EXACTMASS=664.54387883
FORMULA=N/A
SPLASH=splash10-008i-1965111000-6c43b0dd09d5080b7fab
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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2002.13684	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009JJO
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CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=40.0
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FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 232.0801) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
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SPECTRUMID=GNPS2LIB00000009JJO
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JJO
SCANS=4079
ADDUCT=[M+H]+
EXACTMASS=666.3832674500001
FORMULA=N/A
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INSTRUMENT_MODEL=maXis impact
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009JJP
PEPMASS=667.392677
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=40.0
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FILENAME=C26_library_final.mzXML
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ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
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PUBMED=N/A
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SPECTRUMID=GNPS2LIB00000009JJP
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JJP
SCANS=4080
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INSTRUMENT_MODEL=maXis impact
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009JJR
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CHARGE=1
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SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
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DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
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USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JJR
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407.29306	2312.9
409.33124	6925.4
410.33173	1857.8
417.33603	6676.2
435.34686	6178.2
451.21875	3805.0
523.41455	3134.2
531.56274	1572.4
533.39764	7336.3
541.42633	1999.4
551.33435	20320.7
551.40814	16740.3
552.41168	5371.6
569.34741	10182.6
569.41949	20474.1
570.42432	2271.0
587.43079	35458.0
588.43427	6843.4
605.44098	32436.7
606.44391	6950.3
611.39172	8471.1
629.40137	4250.6
636.33868	1869.2
688.15344	2026.1
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009JJS
PEPMASS=675.432454
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=40.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 240.122; sirius atomic difference: 10C, 16H, 4N, 3O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009JJS
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JJS
SCANS=4083
ADDUCT=[M+H]+
EXACTMASS=674.425154427083
FORMULA=N/A
SPLASH=splash10-00l6-2925100000-542a0009edf864031577
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
57.06963	70.4
69.06979	250.1
70.06627	45.2
71.05019	45.0
74.06036	170.9
81.07014	524.3
81.27576	21.1
83.05943	85.1
87.05512	123.3
89.07075	471.8
95.04809	250.9
95.08611	95.7
95.91666	24.5
96.08786	59.0
99.05652	25.3
99.08187	89.9
103.25072	26.0
109.10278	23.0
121.06564	89.0
123.07999	240.8
128.069	156.5
133.08688	124.8
133.0997	233.8
136.03853	155.4
136.11876	152.8
137.05644	60.8
137.09682	100.0
137.13362	103.6
138.05479	166.3
141.06587	666.6
142.0479	131.5
143.08279	329.2
144.06483	1202.3
144.15504	30.1
147.11826	70.7
151.11072	51.6
153.09134	522.7
158.09145	98.3
159.11938	48.2
160.12038	55.1
161.09236	829.3
161.13091	166.3
162.09586	145.5
163.09872	146.6
164.0719	198.9
167.04539	83.2
168.10165	35.0
169.1241	103.8
171.07368	87.7
173.09595	146.9
174.08867	108.8
177.12416	209.6
179.07121	200.8
180.10451	176.2
183.14915	152.2
185.08601	24.3
185.12979	134.7
186.07599	406.5
186.72122	38.6
187.14824	43.1
188.10506	64.2
193.12331	44.1
198.07211	204.4
199.07968	99.1
199.1183	62.1
199.1481	26.1
205.19576	66.0
207.09636	187.5
215.10184	117.3
215.17708	159.7
216.10408	36.2
217.09608	47.1
219.11856	51.3
220.09673	22.2
223.20084	87.1
223.22058	112.2
224.10016	48.8
232.12965	862.7
232.54854	36.7
233.15298	246.9
233.19518	58.3
233.41811	30.3
247.16985	103.6
248.14807	36.3
251.2002	135.5
252.20602	133.5
264.15817	41.0
267.17142	56.5
269.12839	48.4
271.23712	58.6
291.02451	27.6
292.18948	121.3
301.1011	31.7
301.16257	98.0
302.14685	17.4
318.2464	25.4
318.57672	94.3
319.26248	1583.0
319.52496	23.0
320.26532	783.7
321.26923	226.5
322.1452	66.7
324.23227	78.4
325.22232	23.6
327.20166	306.0
329.28214	118.0
335.25534	19.4
339.16064	50.3
342.23978	111.1
347.29944	136.1
350.21338	183.1
354.31482	26.7
355.27036	89.1
374.30902	135.5
375.28867	412.9
376.29434	83.0
377.18356	102.1
377.28741	140.2
381.21957	74.2
382.99249	33.6
395.15683	169.1
399.3067	117.2
400.31497	42.2
408.23209	71.9
409.16788	63.9
409.29858	74.9
412.25211	358.8
413.25882	134.0
416.31668	74.1
419.32883	17.0
426.29565	113.2
433.31296	175.1
446.32812	47.1
454.32996	22.2
461.33334	40.8
467.30811	19.9
478.31787	17.0
497.32416	81.1
508.2229	65.6
531.98969	73.7
582.4696	57.7
584.55347	39.1
607.36383	180.1
672.43872	81.8
675.39532	24.7
878.99481	68.0
882.82471	34.1
1002.84692	69.8
1087.87048	62.8
1106.12427	7.0
1891.84521	19.3
2139.38354	33.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009JJT
PEPMASS=675.672361
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 240.3619; sirius atomic difference: 19C, 44H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009JJT
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JJT
SCANS=4084
ADDUCT=[M+H]+
EXACTMASS=674.66506113
FORMULA=N/A
SPLASH=splash10-000l-0359433000-4b68923b471e9fb1b4a1
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
85.01643	256.0
127.96709	92.0
135.65134	100.0
140.07465	288.0
147.0029	184.0
151.89505	172.0
167.91115	188.0
170.31026	96.0
176.98758	180.0
183.9577	188.0
184.07097	236.0
184.54327	248.0
193.70674	132.0
194.03337	168.0
206.89479	180.0
225.87476	184.0
228.2262	128.0
229.05885	176.0
233.01114	160.0
238.17079	188.0
239.11974	196.0
240.66232	328.0
242.84451	168.0
252.08192	232.0
255.16867	212.0
256.73343	136.0
274.18561	200.0
277.06018	204.0
279.0657	216.0
283.11514	244.0
284.81302	216.0
286.8132	116.0
295.07642	160.0
300.8205	156.0
301.89719	124.0
304.80206	172.0
307.29208	128.0
312.03912	148.0
317.77505	152.0
320.95456	188.0
328.72928	244.0
329.28455	188.0
335.23071	196.0
337.10471	624.0
338.10428	364.0
338.32211	160.0
342.24435	144.0
342.9729	96.0
347.29379	148.0
350.80719	116.0
354.19235	124.0
360.13947	204.0
362.76611	148.0
365.12915	128.0
368.21207	192.0
369.80829	100.0
370.23273	192.0
371.15512	160.0
372.06717	140.0
372.16687	192.0
373.22223	184.0
387.07794	208.0
387.17963	216.0
396.54507	116.0
396.77866	172.0
403.23132	196.0
408.29678	172.0
411.98849	140.0
421.73325	132.0
432.6994	168.0
435.99719	116.0
439.18668	112.0
443.09467	224.0
444.22098	252.0
444.3006	188.0
459.38956	244.0
469.53857	236.0
475.22003	120.0
479.66788	152.0
491.40677	252.0
494.64215	268.0
495.27014	216.0
501.97729	188.0
507.24652	240.0
512.43079	116.0
512.79083	148.0
513.51129	144.0
522.66925	140.0
538.42438	240.0
546.47101	180.0
547.8288	128.0
549.34662	112.0
571.28247	144.0
571.46307	128.0
573.46539	128.0
591.4267	144.0
593.96747	108.0
597.44135	144.0
607.30634	128.0
607.38965	108.0
613.41083	132.0
624.50366	120.0
652.37854	152.0
661.02832	168.0
672.52631	116.0
673.51141	184.0
674.55377	164.0
675.39563	156.0
675.52478	216.0
676.44989	196.0
678.33832	108.0
707.31354	236.0
733.849	168.0
1935.68542	264.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009JJU
PEPMASS=677.556468
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 242.246; sirius atomic difference: 12C, 34H, 4O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009JJU
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JJU
SCANS=4085
ADDUCT=[M+H]+
EXACTMASS=676.549167572838
FORMULA=N/A
SPLASH=splash10-0udr-0922260000-dce6e6c01ea13bd7e323
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
101.05965	3091.8
101.31996	2334.7
105.06998	38352.6
107.08557	86044.6
108.08902	2617.4
109.06506	2597.1
109.10129	185366.9
109.10675	3089.5
110.10458	6646.8
111.0806	15291.4
111.11687	20811.0
113.09605	6357.5
114.79005	1898.3
117.07	19772.6
118.07339	2955.3
119.08561	56282.1
121.06475	2757.8
121.10126	268676.7
122.1047	15526.3
123.0805	5861.7
123.1169	95497.0
123.12135	4813.7
124.12029	4237.0
125.05967	2411.9
125.09621	17517.7
125.13256	4538.1
127.07562	11780.2
127.11177	8810.6
129.06985	5835.8
130.87053	1901.5
131.08562	70620.1
132.08899	5907.7
133.10126	80358.5
134.10472	5661.5
135.08029	2622.6
135.11688	236358.5
135.12094	3784.5
136.1203	13861.3
137.0961	9427.2
137.13251	44820.8
138.13589	3200.5
139.11203	10792.5
141.07036	2565.7
141.09102	3357.1
141.12772	4504.4
143.08556	8057.9
145.08612	4717.5
145.10127	84908.8
146.10439	8700.4
147.11694	73913.5
148.12036	6528.7
149.09622	6105.1
149.12643	4374.0
149.13264	145925.1
149.13708	3208.5
150.13589	9443.6
151.11201	11964.6
151.14839	19530.8
153.091	3290.2
153.1275	7313.6
155.10678	8750.9
155.14307	2671.6
157.10126	15176.3
157.16122	2196.7
159.11694	47000.0
160.12074	4231.4
161.12582	2867.1
161.1326	93500.2
162.136	8267.4
163.11176	6288.6
163.14828	73936.2
164.15173	6299.3
165.12749	12026.1
165.16402	7398.5
167.10658	3505.2
167.14316	6321.4
169.10126	7285.3
171.1169	40986.7
173.11751	10479.9
173.13266	38016.7
174.13612	3367.2
175.14825	82793.1
175.15398	1852.1
175.6286	2554.8
176.15149	7604.8
177.12749	8204.1
177.16403	46063.8
177.17128	1868.7
178.16727	2774.4
179.10739	2401.6
179.14323	12370.0
179.1797	5922.4
181.10155	2630.5
181.12236	9210.4
181.1588	7759.5
183.11682	6003.3
183.1382	5733.1
185.13257	37925.8
185.15376	3197.6
186.136	2360.9
187.14822	38056.6
189.1275	2864.2
189.16385	94271.7
189.17235	4923.1
190.16721	10147.3
191.14291	5700.5
191.17928	20393.4
193.15875	8358.1
195.11703	4432.7
195.13791	7963.5
195.17433	9462.1
197.13275	5150.0
197.19014	5193.1
199.14824	22249.1
199.16899	4968.8
201.1485	2561.1
201.16377	28176.4
202.16756	4531.2
203.17964	39027.5
204.18304	3196.3
205.15909	7492.4
205.1954	14991.3
207.13788	3482.0
207.17439	19037.8
207.21083	3216.4
209.15395	9524.9
209.18991	6309.5
211.14804	6347.6
211.16922	5709.1
213.16399	15758.7
213.18491	6040.0
215.17972	18928.5
216.18245	2776.0
217.19536	47912.0
218.19888	6662.7
219.17461	5843.5
219.21129	8883.7
221.14388	2553.2
221.15421	4696.2
221.19028	11154.5
223.14822	2706.0
223.16946	10777.4
223.20592	5528.8
225.16402	6982.9
225.18515	26583.1
226.18823	3156.4
227.17967	8500.2
228.18431	2329.8
229.19521	20344.3
230.19807	4132.7
231.21078	16161.2
233.19022	8322.0
233.22635	10139.3
235.16924	6562.5
235.20615	17408.1
237.16406	2765.3
237.18484	8269.1
237.22211	2795.0
239.17924	4082.3
241.19545	9926.5
242.19843	2749.2
243.19872	2253.0
243.2108	10678.2
245.19098	2993.1
245.22665	19922.8
246.22954	2186.3
247.20567	12962.9
247.2421	7675.5
249.18471	6163.4
249.22144	9097.5
251.20053	7412.8
251.23701	3872.8
253.19585	3031.1
253.21643	22385.2
255.21106	9531.5
257.22641	16033.2
259.20551	3421.8
259.22989	2932.4
259.24216	15216.1
261.22183	9236.3
263.2009	9573.1
263.23749	9692.6
265.21646	10678.2
267.2103	2783.9
267.2319	2251.5
269.22687	4401.3
269.24789	2253.8
271.24231	9455.4
273.22189	6604.1
273.25784	15476.7
275.20041	3319.2
275.23679	10271.8
275.27286	2680.5
277.21643	9893.0
277.2529	4727.9
279.23203	6170.7
281.22607	3282.2
281.24878	3272.7
283.24237	7980.0
285.22171	2898.1
285.25818	10582.2
287.23721	5233.0
287.27362	9435.0
289.21561	3879.4
289.25269	10097.7
291.23221	14058.6
291.26859	9033.1
293.2478	7094.5
295.24243	2899.7
297.2579	8692.7
299.23755	4153.0
299.27359	12499.8
300.24081	2917.9
301.25305	19987.7
301.28928	8870.5
302.25623	2715.6
303.23212	6393.5
303.26883	8059.7
305.24814	9633.3
309.25848	3592.8
311.27377	8187.4
313.25302	4552.4
313.28943	7263.1
315.26855	12315.3
315.30426	3670.5
317.24771	5951.2
317.28458	10761.9
319.26334	48928.1
319.30176	2352.9
320.26688	9285.0
321.27826	2542.7
323.27356	2674.2
325.28983	4554.4
327.26892	4835.1
327.30487	7127.5
329.28427	14593.5
329.32104	3498.9
331.26395	10257.7
331.2995	3133.5
333.27948	10512.2
335.25775	4875.0
335.29514	5632.5
337.27255	12445.6
337.29144	2952.8
339.30438	6185.1
341.284	6153.2
341.32053	5636.5
343.29971	8626.9
345.27893	18709.7
345.31543	5174.3
347.29486	47362.3
348.29803	4853.8
353.28543	2736.7
353.32111	4825.3
355.28214	3696.6
355.30157	4882.6
355.33615	3700.5
357.31512	5706.0
359.2944	19139.1
360.29825	2736.5
361.31088	9869.9
363.2883	3548.2
363.32574	4332.5
365.30551	6387.6
367.3353	4658.8
369.31509	7307.5
369.35214	6843.4
371.2948	3932.4
371.33167	13843.8
373.31046	16248.1
375.32571	6541.7
377.30267	3114.8
379.3367	5020.9
381.31635	18761.8
381.35251	7315.1
382.32022	3071.7
383.3335	4262.1
385.31073	5826.0
385.34787	5639.5
387.32614	16034.9
387.36295	8324.3
388.32925	4670.8
389.34189	17010.4
391.33707	4531.3
393.3541	2603.9
395.33255	3518.1
395.3674	5928.9
397.34775	13976.3
397.38278	8186.3
397.45465	2250.8
398.35068	3007.2
399.3262	49506.2
399.36285	14793.1
400.32977	7927.3
401.34216	14856.7
402.34653	2616.7
403.35764	6003.3
405.33539	3808.3
405.37289	6060.6
407.35205	6475.2
409.34808	16025.6
409.3833	5527.1
410.35074	3559.1
411.36261	4288.6
413.34201	10629.8
413.37668	3235.7
415.35742	36470.8
415.39267	9848.0
416.3606	8292.9
417.33661	25813.1
417.37064	11709.8
418.33987	3748.6
421.38376	6278.7
423.3623	7972.8
425.37845	8947.2
425.41278	13018.5
427.35776	57827.3
427.39319	18724.5
428.36078	10301.7
428.39719	2931.3
429.37262	14784.4
430.3772	5590.9
431.35263	4196.0
433.36472	5406.7
433.40527	8395.5
435.34372	10031.6
435.39978	4539.8
436.38593	3194.2
437.37921	11121.1
439.39426	5736.8
441.37152	18407.7
442.37772	5782.2
443.3891	27842.2
443.42462	14628.0
444.39243	6150.0
444.42786	6137.1
445.37064	18786.3
445.40021	18096.5
446.37247	4108.1
446.40619	4176.9
447.3472	6507.9
451.39322	7061.7
453.37167	6058.3
453.40765	3462.1
455.3884	26881.8
456.39136	5806.9
457.40314	4338.2
461.40002	7666.3
461.43604	8236.9
463.3786	8868.7
463.4162	7824.4
467.38742	4978.3
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BEGIN IONS
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009JJY
PEPMASS=688.478638
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 253.1681) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009JJY
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JJY
SCANS=4089
ADDUCT=[M+H]+
EXACTMASS=687.4713377
FORMULA=N/A
SPLASH=splash10-002r-1953100000-a7c9f100b4fddd4dbb74
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009JJZ
PEPMASS=688.479187
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 253.1687; sirius atomic difference: 11C, 28H, 1N, 3O, 1P) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009JJZ
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JJZ
SCANS=4090
ADDUCT=[M+H]+
EXACTMASS=687.47188701
FORMULA=N/A
SPLASH=splash10-007a-1973302000-c8ee461c5afb0f2e5d3a
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
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SUBMITUSER=N/A
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END IONS

BEGIN IONS
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=40.0
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FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 256.6577) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
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USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JK1
SCANS=4092
ADDUCT=[M+H]+
EXACTMASS=690.96091772
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SPLASH=splash10-0006-0223219000-14283eda2af1ba756286
MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Bruker
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END IONS

BEGIN IONS
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BEGIN IONS
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END IONS

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687.57678	3770.4
708.50092	2151.3
END IONS

BEGIN IONS
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SEQ=*..*
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DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
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1992.21814	20.0
END IONS

BEGIN IONS
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PEPMASS=709.374817
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
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FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 274.0643) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009JK6
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JK6
SCANS=4097
ADDUCT=[M+H]+
EXACTMASS=708.367516894531
FORMULA=N/A
SPLASH=splash10-0006-0011249100-3440e84ef18b45078fc0
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
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350.15356	12.7
351.35626	28.7
352.51028	18.4
353.18045	15.1
354.14893	38.0
355.30325	55.6
356.25525	63.4
357.47656	20.8
358.28641	27.0
359.27106	13.3
361.29959	22.9
362.1055	11.5
363.22491	16.1
364.17563	351.5
365.21246	240.2
366.34656	26.1
367.29639	28.7
368.30859	12.7
369.36127	14.4
370.30609	23.7
371.20062	60.0
372.30157	32.4
373.38446	13.1
374.31952	15.8
375.22903	17.6
376.16931	4.2
377.18793	27.9
378.22302	42.1
379.1348	4.1
380.37848	8.4
381.12405	77.7
382.29852	22.0
383.14404	6.3
383.95535	39.5
385.0213	20.1
386.35669	6.3
387.22089	10.2
388.25073	56.7
389.2345	74.5
390.23322	37.5
391.24847	20.2
392.32343	40.8
394.15637	47.2
395.17725	54.5
396.58868	43.2
397.22473	61.9
398.23962	15.5
399.26236	58.8
400.96634	15.4
403.20349	19.4
404.40579	38.6
405.31934	59.7
406.19141	29.8
407.12024	10.3
408.21579	1.9
409.40491	16.4
410.24939	13.1
411.34363	7.4
412.29913	24.3
413.3028	41.5
414.41113	47.4
415.31238	44.5
416.28885	69.7
417.33008	28.3
418.28369	13.3
420.08972	45.8
421.4823	38.3
422.2558	18.8
423.39862	36.3
424.23285	40.5
425.32797	40.3
427.17664	17.4
428.51703	62.3
430.22086	43.0
431.23221	32.6
433.15359	117.2
434.28159	155.6
435.84125	12.7
437.29779	42.7
439.51636	44.8
440.1908	49.6
441.66296	29.2
442.38098	4.3
443.74567	25.8
444.36035	38.1
445.27692	26.3
446.22742	26.1
447.30615	175.4
448.46533	80.1
449.39423	82.4
450.20654	55.4
451.27094	71.8
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453.27917	40.2
454.24274	22.2
455.22852	32.9
457.4646	37.3
458.32007	61.9
459.54901	99.5
460.2854	70.4
461.41858	37.1
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463.39624	19.5
464.55426	41.3
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466.46631	117.9
467.30988	106.5
468.62836	47.7
469.33246	38.0
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473.46149	83.2
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497.2962	60.3
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501.58649	89.2
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507.08752	18.5
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510.35712	213.3
511.37299	44.1
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515.64038	22.4
516.70386	153.0
517.72528	179.3
518.66357	133.6
519.35632	52.4
520.31891	30.7
521.33252	38.4
522.32184	17.6
523.30292	53.9
524.32452	380.5
525.3233	25.8
526.30963	57.2
527.34247	344.1
528.32275	687.5
529.3255	106.6
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532.2027	51.4
533.32397	38.8
534.28326	75.7
535.2359	75.3
536.32074	246.8
537.32391	45.7
538.24829	35.1
539.41302	34.7
540.4433	22.7
541.21356	16.5
542.03265	43.5
543.38843	72.7
544.40771	139.6
545.48517	180.1
546.34705	280.9
547.32745	105.2
549.02582	79.8
550.27466	19.9
551.30115	34.3
552.37372	39.3
553.38605	75.2
554.55365	62.0
555.29297	22.1
556.51514	25.3
557.28583	31.1
558.74078	131.5
559.9812	87.3
561.15479	81.4
562.28247	203.1
563.33722	40.0
564.27728	107.4
565.28937	137.4
566.51221	151.7
567.41833	45.7
568.39136	41.3
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570.36676	39.9
571.50848	28.1
572.45483	29.6
573.39655	22.6
574.25134	22.9
575.19141	86.3
576.50403	62.9
577.36609	34.1
578.47784	143.5
579.49695	93.6
580.32874	104.0
581.18134	48.5
582.09558	111.1
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584.12665	50.8
585.06012	32.2
586.24396	88.9
587.31458	32.7
588.19275	43.3
589.1496	28.8
590.10968	103.3
591.19843	74.1
592.16718	99.2
593.33148	39.6
594.38684	172.4
595.49152	110.8
596.53204	82.4
597.36316	117.2
598.15521	72.3
599.22876	139.1
600.18408	27.1
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602.45709	144.4
603.54205	845.1
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605.56183	16.0
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607.98206	91.2
608.90302	159.4
610.58911	108.4
611.33521	97.2
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613.51501	25.4
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615.53217	73.0
617.05054	85.5
618.17749	60.6
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620.02289	31.7
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630.6228	367.5
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634.97229	78.4
636.23035	57.7
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652.60223	75.3
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687.20416	173.8
688.28326	164.7
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696.41571	124.4
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729.48621	11.9
730.41364	16.2
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762.35919	12.2
763.50946	29.1
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768.32922	39.1
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791.64642	7.3
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812.55463	49.0
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818.48285	82.0
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833.30725	39.1
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840.45898	22.2
842.61932	24.9
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851.59949	5.6
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853.18475	5.9
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903.6087	17.8
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911.73969	12.9
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925.54266	14.1
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940.35345	83.0
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951.5481	36.5
952.52509	60.3
953.72504	27.4
954.47009	4.4
955.73151	4.7
956.53455	19.1
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958.81329	94.8
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960.60516	42.0
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969.70337	70.0
970.57367	14.3
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980.52185	18.0
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988.4552	7.5
990.0321	8.3
991.60876	17.7
994.51501	17.2
995.52423	29.2
997.32501	29.5
998.77295	30.8
999.73926	10.8
1000.84662	18.6
1001.75061	26.9
1002.44318	23.5
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1004.50403	9.6
1005.57959	25.7
1006.6087	14.6
1007.58154	20.3
1008.51025	27.1
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1015.70105	5.5
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1021.46216	15.7
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1034.62952	87.2
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1043.41077	21.9
1045.01587	35.7
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1046.94116	5.5
1048.53589	36.4
1052.50085	33.9
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1059.9917	49.9
1060.71057	13.1
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1074.77454	14.2
1075.63477	50.7
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1087.51355	3.9
1088.73889	56.1
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1103.68176	25.6
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1111.92041	3.5
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1139.52551	20.7
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1142.72461	31.2
1143.51587	8.9
1144.70239	49.1
1145.74976	5.1
1146.94849	3.5
1148.07288	26.7
1151.6261	14.6
1153.20361	2.7
1153.80603	10.3
1154.81616	2.7
1155.73096	10.0
1156.6377	13.2
1157.63794	29.9
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1160.68774	5.7
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1162.80103	23.2
1167.82153	4.3
1169.85327	48.2
1170.46619	11.7
1172.78809	5.1
1174.61523	8.5
1177.77197	16.5
1178.75854	7.7
1179.69019	5.9
1181.26099	56.8
1181.86682	5.4
1182.60693	35.3
1183.81531	16.6
1185.70435	49.0
1187.72253	3.5
1188.74548	9.4
1191.28833	4.5
1194.53833	7.2
1197.87512	11.8
1198.61267	15.7
1199.75098	10.1
1201.78943	13.3
1204.11023	9.3
1205.66052	12.9
1206.79529	14.0
1207.91455	24.1
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1213.50452	30.0
1214.4668	12.3
1216.89221	33.0
1217.60315	24.1
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1219.69678	4.4
1220.34814	17.9
1232.64343	3.9
1235.70984	3.2
1239.7688	4.8
1241.86377	27.3
1247.49658	4.1
1250.5415	5.7
1253.51648	8.8
1254.20007	10.5
1258.79443	10.3
1259.95203	12.4
1262.59937	22.8
1263.7229	11.3
1265.85132	16.2
1269.61584	15.3
1270.70471	25.0
1271.9353	19.3
1272.54639	8.8
1278.96082	7.8
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1286.95972	10.8
1315.67261	4.7
1326.09619	3.8
1330.69641	7.9
1336.0658	4.6
1345.91846	7.7
1377.60754	26.8
1378.25806	10.3
1394.61621	7.3
1423.93091	4.3
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009JK7
PEPMASS=716.516741
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=41.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 281.2062) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009JK7
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JK7
SCANS=4098
ADDUCT=[M+H]+
EXACTMASS=715.5094406100001
FORMULA=N/A
SPLASH=splash10-0gi0-2895433713-f0dff2621c5354133504
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
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PEPMASS=718.536859
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 283.2264; sirius atomic difference: 13C, 34H, 1N, 3O, 1P) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009JK8
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JK8
SCANS=4099
ADDUCT=[M+H]+
EXACTMASS=717.5295586
FORMULA=N/A
SPLASH=splash10-0059-1936461400-f1091c7329fe6040f04c
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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1737.83044	184.0
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285.25739	2502.1
289.14288	10575.0
295.1517	1956.7
295.26312	2259.1
299.1481	5939.7
305.17352	1557.0
307.15424	11229.2
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325.1644	4348.6
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331.18835	2533.6
333.16956	8159.2
339.28864	3397.8
347.2944	6324.0
351.18024	3325.7
355.29752	1792.8
361.21384	1790.9
363.30371	2232.0
373.30984	6747.2
375.21738	2861.2
391.319	2352.8
399.32449	2235.1
450.65308	1798.3
563.40814	3341.8
580.62225	2035.3
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599.42975	3777.3
665.5058	2315.0
725.35492	2568.8
725.41345	2258.7
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BEGIN IONS
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FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
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SUBMITUSER=N/A
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BEGIN IONS
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DATACOLLECTOR=helenamrusso
SMILES=N/A
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INCHIAUX=N/A
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USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JKB
SCANS=4102
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EXACTMASS=731.55325982
FORMULA=N/A
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MS2_EXPLAINED_INTENSITY=N/A
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BEGIN IONS
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=42.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 301.2087) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009JKC
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JKC
SCANS=4103
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EXACTMASS=735.5119479900001
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MS2_EXPLAINED_INTENSITY=N/A
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BEGIN IONS
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325.24832	201615.2
326.25137	26031.8
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333.16898	5516.2
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341.24271	1954.1
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357.2048	1829.2
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373.31042	6573.1
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385.24435	73597.9
386.24731	10905.1
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403.25546	4641.0
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420.25247	2900.3
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526.36957	2588.4
563.40564	2245.9
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599.42999	3260.6
638.23663	9787.6
639.24011	3674.9
743.27612	5552.7
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009JKF
PEPMASS=750.548209
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 315.2377) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009JKF
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JKF
SCANS=4106
ADDUCT=[M+H]+
EXACTMASS=749.54090881
FORMULA=N/A
SPLASH=splash10-0kk9-1694340100-cdb79162dc46407b03f2
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009JKG
PEPMASS=752.580732
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 317.2702; sirius atomic difference: 15C, 35H, 1B, 2N, 4O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009JKG
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JKG
SCANS=4107
ADDUCT=[M+H]+
EXACTMASS=751.57343171
FORMULA=N/A
SPLASH=splash10-001i-1887922200-cf85a6ce0cdbbc5f7a68
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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305.13495	2751.2
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311.27304	3779.5
313.2525	5653.5
315.26834	3531.8
319.22702	4728.9
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329.28275	4248.2
331.26324	8073.0
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351.26877	2276.6
355.29938	21435.1
356.30185	2802.0
359.29355	2330.7
369.27829	2766.3
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385.34323	1842.3
387.28894	7694.7
391.3205	7604.1
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441.37183	7290.6
451.35632	6332.9
459.38342	5516.4
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487.37726	2454.7
497.32526	4382.7
515.33478	8404.9
527.37408	3060.2
537.42883	5779.4
555.43976	6580.4
573.45099	4084.9
647.46503	2835.3
665.47705	2778.9
683.48718	7170.7
701.50153	10851.4
702.49774	2383.3
756.31323	2242.1
END IONS

BEGIN IONS
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=42.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 319.8004) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009JKK
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JKK
SCANS=4111
ADDUCT=[M+H]+
EXACTMASS=754.10361888
FORMULA=N/A
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MS2_EXPLAINED_INTENSITY=N/A
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009JKL
PEPMASS=756.567368
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=42.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 321.2569) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009JKL
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JKL
SCANS=4112
ADDUCT=[M+H]+
EXACTMASS=755.56006762
FORMULA=N/A
SPLASH=splash10-08i0-0259821500-68159402730f48e38afb
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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107.08576	53598.6
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109.10139	59519.1
110.67693	757.0
111.08063	40189.7
111.11703	10536.2
111.78178	713.2
113.09625	2375.7
117.07001	17993.4
117.64682	771.8
119.08563	37228.5
119.24735	908.4
120.98004	941.4
121.06488	26677.6
121.10125	126619.4
123.08049	23132.9
123.11688	60667.4
123.76807	759.5
125.05977	3092.3
125.09615	11185.7
125.13248	3768.0
127.07538	2306.5
127.11178	2911.0
129.06984	4247.9
131.08548	57672.0
133.06476	1637.1
133.1011	77382.8
134.94339	800.7
135.08034	6032.5
135.11673	121466.9
136.83893	873.6
137.05962	4053.7
137.09598	78602.4
137.13235	32844.0
139.07521	13025.7
139.11159	11579.4
140.1068	6718.5
141.06972	3104.3
141.09087	8259.3
141.12723	23043.4
141.30273	804.1
143.08543	10351.8
145.06459	1442.9
145.10103	62121.9
146.54161	787.3
147.08029	5368.5
147.11664	87329.2
148.4668	736.8
149.09599	8939.3
149.13232	78290.6
150.09119	2344.7
151.07523	3301.2
151.11156	18243.1
151.14795	17644.7
151.53972	788.6
152.83177	739.6
153.07008	737.3
153.09077	8938.0
153.1272	10846.4
155.07004	2461.2
155.08533	3495.7
155.10645	31800.4
155.14287	2113.1
157.08574	4495.8
157.10101	27107.3
157.12225	2817.8
159.08031	1856.0
159.11664	55801.5
160.15367	784.1
161.09592	11901.9
161.13226	76959.3
163.11154	15833.2
163.14789	41372.8
164.82123	860.0
165.09081	11286.8
165.12723	11126.1
165.16357	8946.8
167.08528	2847.0
167.10638	2802.4
167.14284	37312.3
168.10165	4682.6
169.10094	12402.3
169.12204	2543.5
171.0804	1027.4
171.11659	53502.4
171.13768	1401.7
173.09595	4040.2
173.13229	84845.9
175.11153	13006.8
175.14792	70356.0
175.14995	1638.7
177.09077	1821.6
177.12715	17708.0
177.16356	45558.5
179.08528	1145.1
179.10643	13154.1
179.11914	939.3
179.14282	14467.4
179.17917	3852.0
181.10091	8974.6
181.12198	6536.9
181.15843	9737.0
183.10144	4245.8
183.11665	17510.1
183.13774	5182.9
183.17415	1342.7
185.09579	1110.4
185.13226	47920.9
186.97733	898.5
187.11153	9042.8
187.1479	62709.3
189.12715	13703.1
189.16353	60806.3
190.79753	882.3
190.97379	813.7
191.10641	7778.1
191.14279	54147.9
191.17918	28668.8
193.1221	10748.6
193.15851	9031.9
193.19499	1163.5
195.11662	10780.0
195.13771	4136.5
195.17416	9104.4
197.11713	2464.3
197.13223	18611.1
197.15341	9163.1
199.11153	3710.1
199.13274	2746.7
199.1479	51479.1
200.70621	827.2
201.12714	19377.6
201.16351	47632.3
203.10641	1114.9
203.14282	12706.2
203.17679	1811.7
203.17921	36388.4
205.12207	17227.5
205.15851	10685.3
205.19481	20802.7
205.26018	861.1
207.11656	2834.3
207.13766	6908.3
207.17415	10053.0
207.32423	1007.3
209.11705	2984.7
209.13226	11951.8
209.15335	27806.8
209.18964	2281.7
211.1115	1156.4
211.14787	26960.4
211.1689	6967.1
213.12712	3497.9
213.16348	39760.1
213.18465	1419.5
215.11763	957.4
215.14278	10174.2
215.17915	43969.3
217.12192	3700.3
217.1584	15193.9
217.19481	26239.4
219.11681	1212.4
219.13768	42841.3
219.17406	7237.3
219.21046	7409.1
221.13216	6954.9
221.15332	7847.5
221.18968	5462.0
223.13257	5265.6
223.14366	1022.1
223.1478	12300.4
223.16904	3566.1
223.20547	1739.4
225.12701	1311.7
225.16347	29105.2
225.18452	8121.0
227.14273	6476.8
227.16386	1505.0
227.17908	51811.6
228.89012	749.2
229.1584	13469.4
229.19481	31260.0
231.13756	3384.3
231.17404	13424.7
231.21042	54851.9
233.1322	1980.6
233.15331	9114.2
233.18962	11111.9
233.22609	5821.7
235.14786	5706.1
235.16888	6976.9
235.20518	5561.3
237.12701	931.1
237.14809	11055.9
237.16344	19158.6
237.18468	4106.6
237.22101	2945.2
239.14265	1116.1
239.17908	26404.0
241.14328	922.2
241.15825	6959.0
241.19467	26408.0
243.11263	2130.2
243.13753	854.4
243.17407	7903.2
243.21042	19029.5
243.96123	817.6
245.15331	7651.8
245.18964	12780.5
245.22606	14024.7
247.1478	1680.6
247.16893	7637.0
247.20523	7043.4
247.24138	1688.2
249.14827	1776.3
249.1635	5996.6
249.18451	5109.3
249.2209	32813.2
251.14282	1175.2
251.16376	3257.1
251.17909	13946.3
251.20018	29945.4
251.2366	3684.6
253.15833	2877.8
253.17947	6018.6
253.1947	25768.7
253.21577	6735.7
255.15877	3097.7
255.17395	28397.5
255.19511	1457.4
255.2103	20673.6
257.18958	9526.6
257.22595	23495.7
257.28751	875.8
259.16885	10054.9
259.20529	5825.7
259.24173	11891.0
261.1633	3740.7
261.18457	7970.6
261.22095	2945.9
263.16367	4023.3
263.17899	9186.7
263.2002	2884.6
263.23651	2526.4
265.17947	1114.8
265.19467	12917.3
265.21573	5539.9
265.25217	5982.6
267.17395	3858.7
267.21033	16957.7
267.23141	91591.0
267.44635	829.1
269.18954	10210.1
269.21066	898.2
269.22598	23886.6
271.16876	1925.4
271.20517	10065.2
271.24164	12315.3
273.16333	823.1
273.18445	81156.3
273.22089	4637.4
273.25729	11833.7
275.17908	2559.2
275.2002	11649.7
275.23657	10202.0
276.1756	935.5
277.17947	6537.0
277.19464	6059.7
277.21582	3339.2
277.25229	2345.0
279.17404	953.7
279.2103	16753.2
281.18954	6455.2
281.22595	17469.8
281.24722	1036.5
283.20514	8110.8
283.24158	17826.5
283.26288	1509.6
285.18454	1403.8
285.22095	6867.3
285.25723	29218.9
287.20013	10379.7
287.23636	4847.5
287.27298	4049.3
289.17926	1529.5
289.19461	3347.9
289.21582	13934.1
289.2522	8284.4
291.19498	82916.1
291.21014	13014.0
291.23135	1745.0
291.26773	29276.8
293.18964	1561.4
293.211	2301.4
293.22589	10857.8
293.24701	21839.0
295.19019	1789.1
295.20529	7854.1
295.24164	8715.6
297.18472	1136.3
297.22083	18886.1
297.25723	9579.5
299.20007	21722.0
299.2366	8129.2
299.27292	4807.1
300.05093	819.7
301.19473	1518.6
301.21567	10190.5
301.25229	6049.8
301.28857	3933.6
303.19507	2246.0
303.21008	2197.0
303.23151	2709.5
303.26782	38132.6
305.21082	1402.1
305.22629	5127.4
305.2471	3578.7
305.2836	4098.7
307.2052	1830.1
307.22632	6817.5
307.24152	11382.9
307.26273	7756.6
309.20554	67350.1
309.22083	21911.2
309.2572	11716.1
309.27829	15720.7
311.20016	1148.3
311.23648	8401.3
311.2576	6562.8
311.27277	13104.7
313.21567	9476.5
313.25217	2689.1
313.28848	5407.6
315.21085	891.0
315.23138	71135.4
315.26782	2551.2
317.21063	33875.6
317.2258	4185.4
317.24698	4525.3
317.28329	3639.4
319.22623	2875.2
319.24152	6394.1
319.26294	4731.1
319.29919	8336.0
321.22089	4271.1
321.25732	6488.5
321.27835	88255.2
323.23648	4578.8
323.2728	8002.3
323.29398	2605.6
325.21561	2237.8
325.23715	5233.0
325.25226	9100.0
325.28854	9275.9
327.21625	2325.0
327.23135	71979.0
327.26767	4027.0
327.28888	2151.2
327.30408	11898.6
329.24701	11769.8
329.28348	12709.9
331.22635	9461.1
331.24158	1995.9
331.26263	1016.1
331.29941	3716.8
333.22101	923.0
333.24191	48318.9
333.25699	8315.8
334.1756	1260.0
335.22116	23287.8
335.2363	7203.3
335.2728	4013.0
335.29395	2176.7
337.25198	5849.4
337.28839	6211.9
337.30933	5391.9
339.23169	3226.5
339.26779	2739.1
339.28897	13195.2
339.30417	2485.9
341.24713	8446.5
341.28351	5907.4
341.31979	1133.8
343.22644	3667.9
343.24216	1285.1
343.24716	1376.3
343.2627	20132.1
343.29889	5847.3
343.59952	873.4
344.49442	918.5
345.24194	136065.7
345.27875	4087.0
345.31479	19992.0
347.23679	902.4
347.25766	3472.8
347.27286	5641.2
347.29395	17404.9
349.23676	3842.3
349.25211	3589.5
349.28845	7319.8
351.23145	1780.5
351.2525	24246.8
351.26779	24525.6
351.30426	5052.9
353.23184	5369.7
353.24701	16083.0
353.28354	5609.1
353.3197	2099.9
355.26279	5914.7
355.29916	4235.6
355.32037	1381.6
357.24219	2368.9
357.25729	2295.4
357.27826	1362.4
357.31445	1802.6
359.23669	1108.2
359.25757	2683.8
359.2728	3859.9
359.29413	3130.7
359.33066	978.9
360.31662	785.1
361.23718	1257.5
361.25229	1799.9
361.27322	6757.1
361.28833	4053.2
361.30951	5000.6
363.25244	92693.2
363.26761	3968.5
363.30402	6855.7
363.3252	29100.3
365.24673	1731.3
365.28333	9584.1
365.30457	12364.6
365.31982	5712.6
367.24741	1095.0
367.26282	3555.2
367.29907	6595.3
367.33542	3562.7
369.26318	6804.0
369.27832	78504.1
369.31473	3625.5
371.16226	1498.6
371.25754	21761.7
371.27301	2190.5
371.29416	2210.5
371.33041	1375.4
373.27307	4605.2
373.28821	3648.0
373.30951	4657.0
375.26801	2874.8
375.30417	2341.4
375.32495	1060.2
377.28348	2132.6
377.31964	5003.9
379.2626	3249.7
379.28384	6574.0
379.29907	2614.9
379.33517	2512.0
381.26297	20242.9
381.27823	5369.4
381.31458	3584.1
381.33569	6071.4
381.35135	1460.6
383.29379	6791.2
383.33035	4665.5
385.27344	4272.7
385.28806	1526.2
385.30948	4282.1
385.34631	1357.6
387.28882	75630.8
387.30368	2256.2
387.32565	2349.2
389.26813	16417.4
389.28333	3451.7
389.30496	1515.9
389.31976	2881.9
391.24496	2553.8
391.2991	2642.2
391.32022	1163.4
391.3353	4734.1
393.27817	3762.9
393.31467	2411.4
393.35126	1503.8
395.29437	4507.1
395.33047	2290.9
397.27319	2346.0
397.28836	1226.6
397.29437	2666.2
397.30972	1562.1
397.34592	3415.5
399.32565	1561.7
399.36182	3301.3
401.28369	859.6
401.30457	3495.6
401.31927	1485.1
401.34079	1759.4
403.28375	2326.5
403.29886	3026.9
403.30615	917.7
403.31445	903.2
403.32019	6284.4
403.33511	1905.1
405.2782	1927.2
405.29944	38884.4
405.31442	4881.9
405.33582	1079.1
405.35129	2185.8
405.70801	851.9
407.27878	6766.3
407.29373	5152.2
407.31516	2531.5
407.3299	1709.4
407.36679	1811.9
409.3096	4865.8
409.34586	8225.9
411.28879	2233.8
411.30399	1513.2
411.32489	1349.9
411.36179	1706.4
413.28311	1311.6
413.34125	1540.4
415.28397	1758.3
415.29868	3732.7
415.35687	1466.5
417.31497	2853.8
417.3508	2526.9
417.37241	4725.8
419.29434	1143.3
419.31473	936.9
419.33041	2287.2
419.36688	1736.6
420.19125	2538.2
421.30936	3947.1
421.33032	2202.5
421.34604	2185.5
423.30994	14582.9
423.31659	1405.7
423.32483	8165.4
423.36142	3247.7
425.30463	1226.2
425.34048	1177.1
427.35666	9579.8
429.31467	2816.9
429.35107	1756.2
431.33093	1288.7
431.35059	938.8
431.36703	2406.5
432.81805	1028.9
433.30954	2128.3
433.34622	1605.8
435.32501	2673.2
435.36169	1290.7
435.93051	850.9
436.24316	1089.7
437.30447	1131.3
437.34103	3301.7
437.37717	3466.9
439.31967	1521.4
441.32059	3287.4
441.33585	5490.4
441.35089	1734.1
441.37247	2281.2
443.36649	1461.9
445.34631	4155.3
445.36685	4766.9
445.38226	18406.3
447.32544	1762.7
447.34647	9755.6
447.36154	3426.4
447.39822	2307.6
448.3501	3170.6
449.34082	2314.2
449.37741	4422.5
451.32022	4105.4
451.35675	1932.2
451.39297	1778.8
453.33563	1759.7
453.37283	968.2
455.35147	2685.3
455.36688	1910.0
455.38782	985.2
457.34592	1146.6
457.38239	4119.3
459.34631	5508.0
459.36142	2891.6
459.39804	1430.0
459.52612	892.4
461.3407	3333.1
461.36234	1519.8
461.37698	4457.1
461.41354	9095.8
463.3566	3345.0
463.39288	62099.6
465.33636	1859.7
465.35092	2878.3
465.37247	2983.9
465.40881	4329.1
467.35095	1212.5
467.36618	1520.3
467.38776	2070.5
469.33081	2985.3
469.34607	8346.0
469.38251	1381.9
471.36142	2158.3
471.3978	9689.5
471.41946	919.8
473.37744	2531.1
473.39758	869.5
475.39285	5629.0
477.3569	2012.5
477.37198	5637.2
477.40826	5256.9
479.38809	4491.4
479.42435	21740.1
481.36716	2271.3
481.40347	85041.8
483.36172	8609.2
483.41913	3180.1
485.37766	3084.5
485.39832	2483.3
485.4136	3004.6
487.34125	2177.0
487.35654	13943.0
487.39279	2253.0
489.37228	5149.1
489.40866	15682.6
491.3877	1801.7
491.42422	1733.5
493.40341	2903.3
495.38248	2474.5
495.41904	2455.0
497.37732	1103.6
497.39911	1312.8
497.43481	16417.8
497.73251	960.9
499.414	110970.5
501.3721	14335.3
501.40903	1098.4
503.38776	8072.3
503.42407	4940.9
505.36713	19978.4
505.40295	3263.1
505.72079	1165.2
507.38211	2355.2
507.41922	11852.5
509.39938	964.1
513.42932	3939.7
515.38763	2800.6
515.42456	2133.3
515.44537	19062.5
517.40356	3258.7
517.4245	46199.5
519.38257	11120.2
521.39825	8307.9
521.43481	3005.1
522.34698	888.4
523.37775	31765.5
523.41351	1842.7
525.42944	2278.7
533.45587	9188.2
535.41449	1494.2
535.43518	4138.5
537.39307	3010.5
537.42944	920.1
539.40869	6232.4
541.38831	27385.3
543.41852	997.0
551.46643	2762.5
553.47607	7880.5
555.40436	1519.1
555.49188	1399.6
557.41919	4317.4
557.47083	1286.3
559.39874	11295.4
563.46063	14209.9
566.78723	1318.3
571.48688	18779.1
573.50208	4635.0
575.43036	2730.4
575.48218	2741.9
577.40955	3571.5
580.78473	2056.0
581.47107	90808.4
587.78815	1270.5
589.49713	8743.6
591.51331	4644.8
593.44037	944.9
593.49219	3271.6
595.41962	2179.1
597.77258	1878.7
599.48157	286448.0
607.5083	1173.2
609.52344	3090.4
613.4303	1497.6
616.70386	1137.5
617.49207	426083.5
635.50262	395744.8
653.51312	260415.2
671.52368	154249.6
689.53424	99109.9
707.54468	67962.2
725.5553	38746.8
743.54108	1808.9
743.5658	31521.4
761.57611	15289.8
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009JKO
PEPMASS=766.543762
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 331.2333; sirius atomic difference: 13C, 29H, 7N, 3O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009JKO
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JKO
SCANS=4115
ADDUCT=[M+H]+
EXACTMASS=765.536462207031
FORMULA=N/A
SPLASH=splash10-02t9-0019400000-dff42c64f50c6b475931
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap Velos
IONIZATION=ESI
CHROMATOGRAPHY=LC
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692.88257	54.5
703.94568	54.4
704.55676	110.7
706.44849	79.9
714.81177	19.9
722.67017	14.8
731.23877	47.1
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767.60571	96.9
END IONS

BEGIN IONS
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COLLISION_ENERGY=35.0
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IONMODE=Positive
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INCHI=N/A
INCHIAUX=N/A
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BEGIN IONS
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PEPMASS=767.457877
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009JKQ
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JKQ
SCANS=4117
ADDUCT=[M+H]+
EXACTMASS=766.4505771400001
FORMULA=N/A
SPLASH=splash10-006x-1984711000-e7b589766e72c6284088
MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_MODEL=maXis impact
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END IONS

BEGIN IONS
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SEQ=*..*
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ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 347.1937) [M+H]+
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SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009JKW
PEPMASS=783.57247
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=43.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 348.262) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009JKW
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JKW
SCANS=4123
ADDUCT=[M+H]+
EXACTMASS=782.56517047
FORMULA=N/A
SPLASH=splash10-001i-1443111901-79538c980ec4c9f8c697
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

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PEPMASS=785.549661
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=43.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 350.2392) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009JKX
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JKX
SCANS=4124
ADDUCT=[M+H]+
EXACTMASS=784.54236102
FORMULA=N/A
SPLASH=splash10-000i-1222221900-572be6696a859c7c9f38
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009JKY
PEPMASS=788.608046
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=43.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 353.2975; sirius atomic difference: 16C, 35H, 9N) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009JKY
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JKY
SCANS=4125
ADDUCT=[M+H]+
EXACTMASS=787.60074638
FORMULA=N/A
SPLASH=splash10-000i-0434421900-a8fe4591ca5628f0479c
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

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PEPMASS=788.608141
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=43.0
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FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 353.2976) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009JKZ
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JKZ
SCANS=4126
ADDUCT=[M+H]+
EXACTMASS=787.60084053
FORMULA=N/A
SPLASH=splash10-000i-0345721900-00c257d6596146d817ef
MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Bruker
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END IONS

BEGIN IONS
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PEPMASS=789.60822
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 354.2977; sirius atomic difference: 18C, 42H, 6O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009JL0
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JL0
SCANS=4127
ADDUCT=[M+H]+
EXACTMASS=788.60091987
FORMULA=N/A
SPLASH=splash10-01ot-1869438400-88b842593bc85ceda6d1
MS2_EXPLAINED_INTENSITY=N/A
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1938.6748	228.0
1984.65088	176.0
1996.2157	232.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009JL1
PEPMASS=793.639394
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 358.3289; sirius atomic difference: 23C, 44H, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009JL1
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JL1
SCANS=4128
ADDUCT=[M+H]+
EXACTMASS=792.632093520608
FORMULA=N/A
SPLASH=splash10-000b-0921005000-7a6f0285b665bea90769
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
105.06997	4195.8
107.08566	12642.9
109.10133	14831.8
109.65112	1956.0
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121.1013	29355.8
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133.10139	9012.6
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135.55222	1607.9
137.13249	6400.0
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147.11688	12841.7
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185.13243	9693.9
187.14801	6078.4
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197.13213	2280.9
199.1483	3707.9
201.16353	2862.4
203.17979	3167.3
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215.18005	2650.4
217.19499	3996.1
223.20496	1927.5
227.1797	2975.4
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263.237	2742.6
269.22647	2426.8
291.23248	6978.3
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299.27316	2038.6
305.24731	3887.3
315.26825	2269.5
319.26379	5014.1
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333.27817	3077.0
339.30457	2189.5
347.29376	2260.9
369.31662	2037.8
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398.64478	1975.7
399.32645	6216.4
415.3562	4984.7
417.33597	5230.8
435.34995	2424.7
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495.42053	4039.0
515.40796	4011.9
613.534	9859.5
614.5365	2598.7
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632.55188	8905.7
632.59344	2159.3
636.59412	2160.7
649.50525	1938.7
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650.55829	11133.0
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668.56921	7548.4
685.57666	20316.2
686.57971	3638.7
703.58649	7070.8
721.59723	6489.9
793.57562	2845.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009JL2
PEPMASS=796.555913
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 361.2454; sirius atomic difference: 25C, 28H, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009JL2
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JL2
SCANS=4129
ADDUCT=[M+H]+
EXACTMASS=795.548612651476
FORMULA=N/A
SPLASH=splash10-0adm-0962100000-3fd15e374416829dc248
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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101.05985	2435.6
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109.0283	2520.6
109.0647	41370.0
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109.10111	120380.1
110.10441	3039.0
111.04395	11806.7
111.08039	31136.3
111.11668	8533.0
112.08353	2047.3
112.78461	2202.1
113.05952	15827.9
113.09607	17462.5
115.07524	10159.1
117.06997	7499.3
119.08547	54850.0
121.06478	11307.8
121.10109	84638.5
122.10457	2360.1
123.08031	70867.4
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124.0839	3114.6
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125.05963	10477.9
125.09602	68720.7
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127.36476	2281.5
129.05417	3871.2
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131.08531	15185.1
133.10103	60736.0
134.10492	2444.9
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137.05864	2368.2
137.09595	67734.7
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138.09929	3115.0
139.07536	19095.8
139.11166	42937.9
141.0544	4284.3
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142.14154	2739.6
143.07033	2596.8
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145.10104	36587.6
147.08009	2588.3
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148.12004	5544.2
149.05957	5878.7
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153.09091	38962.2
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159.11687	37551.1
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164.15134	6242.8
165.09084	6491.2
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166.13066	4194.4
167.07016	13413.3
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167.14294	69424.3
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169.12218	6399.6
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174.13591	9668.3
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186.08383	2620.8
187.11153	3697.7
187.1479	40149.6
188.15128	2942.9
189.09143	4278.2
189.12727	25004.6
189.16356	122166.9
190.1674	5458.8
191.10661	3967.1
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191.17967	13793.3
192.14618	9782.9
193.12207	9411.5
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195.10095	4022.8
195.1377	14488.5
197.07918	2818.9
197.11694	9329.7
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199.11145	2550.7
199.14804	16941.6
201.12692	8452.4
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207.10179	13011.4
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208.17763	11357.3
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209.15343	106875.8
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483.31033	54101.2
483.38132	14711.8
484.31506	10783.1
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493.36679	12204.8
494.36963	3536.3
501.32071	116654.7
501.39371	18986.3
502.32581	16889.1
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519.33252	20143.7
519.40564	15120.5
520.40759	4724.4
529.35144	6611.7
529.38843	7708.4
530.39325	2714.1
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551.36993	4180.8
553.388	5143.8
559.36365	11776.7
561.43024	6099.0
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591.40338	3815.9
597.45215	14017.7
598.45044	2989.7
615.46021	7928.0
625.4082	8317.7
626.40863	2982.2
627.42596	5313.5
643.41833	12618.0
644.42407	4434.5
689.47772	3903.7
707.48724	14205.4
708.49353	3218.1
725.49768	35873.0
726.50214	5305.7
743.50897	26056.1
744.51056	6942.5
761.52008	32958.2
762.52173	8569.3
END IONS

BEGIN IONS
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MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 363.3241; sirius atomic difference: 20C, 45H, 1N, 4O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009JL3
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JL3
SCANS=4130
ADDUCT=[M+H]+
EXACTMASS=797.627282519531
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MS2_EXPLAINED_INTENSITY=N/A
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009JL4
PEPMASS=812.084977
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=44.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 376.7745) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009JL4
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JL4
SCANS=4131
ADDUCT=[M+H]+
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MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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1995.57825	20.0
END IONS

BEGIN IONS
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COLLISION_ENERGY=N/A
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SEQ=*..*
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ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 379.3195; sirius atomic difference: 27C, 41H, 1N) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009JL5
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JL5
SCANS=4132
ADDUCT=[M+H]+
EXACTMASS=813.622704882813
FORMULA=N/A
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MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=Bruker Daltonics maXis series
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009JL6
PEPMASS=816.716187
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 381.4057) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009JL6
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JL6
SCANS=4133
ADDUCT=[M+H]+
EXACTMASS=815.708886523438
FORMULA=N/A
SPLASH=splash10-0592-1931100000-a038c55f22f19b6ffa16
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=Bruker Daltonics maXis series
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009JL7
PEPMASS=816.71637
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 381.4059) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009JL7
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JL7
SCANS=4134
ADDUCT=[M+H]+
EXACTMASS=815.709069628906
FORMULA=N/A
SPLASH=splash10-05a2-1943100000-a5d8ebdf3fae778b1d9f
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=Bruker Daltonics maXis series
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
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SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
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DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
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USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JL8
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ADDUCT=[M+H]+
EXACTMASS=830.61068965
FORMULA=N/A
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009JL9
PEPMASS=831.618714
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 396.3082) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
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USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JL9
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ADDUCT=[M+H]+
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FORMULA=N/A
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MS2_EXPLAINED_INTENSITY=N/A
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009JLA
PEPMASS=831.619766
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 396.3093; sirius atomic difference: 20C, 40H, 6N, 2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009JLA
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JLA
SCANS=4137
ADDUCT=[M+H]+
EXACTMASS=830.61246583
FORMULA=N/A
SPLASH=splash10-01ot-1658339410-822c4f7e4527f104fbf8
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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1984.20142	148.0
2001.42554	212.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009JLB
PEPMASS=831.619761
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 396.3093) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009JLB
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JLB
SCANS=4138
ADDUCT=[M+H]+
EXACTMASS=830.61246124
FORMULA=N/A
SPLASH=splash10-002b-1669438410-2f48421149c9f6b72a2e
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JLD
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009JLE
PEPMASS=835.681118
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 400.3706; sirius atomic difference: 28C, 48H, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009JLE
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JLE
SCANS=4141
ADDUCT=[M+H]+
EXACTMASS=834.67381789
FORMULA=N/A
SPLASH=splash10-000i-0389773160-384e478a893e59d80f23
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
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DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
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USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JLF
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END IONS

BEGIN IONS
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SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009JLG
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JLG
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FORMULA=N/A
SPLASH=splash10-0006-0112101190-056f6538240d05f2e897
MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
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1959.42468	104.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009JLH
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CHARGE=1
MSLEVEL=2
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DATACOLLECTOR=helenamrusso
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INCHI=N/A
INCHIAUX=N/A
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USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JLH
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850.62	732.0
END IONS

BEGIN IONS
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CHARGE=1
MSLEVEL=2
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COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
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DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009JLI
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JLI
SCANS=4145
ADDUCT=[M+H]+
EXACTMASS=852.718346972656
FORMULA=N/A
SPLASH=splash10-0udj-1755392040-9b756020c4b32dd4e991
MS2_EXPLAINED_INTENSITY=N/A
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CHROMATOGRAPHY=LC
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251.23882	1140.8
253.19693	569.8
255.21295	1918.6
255.9407	230.6
257.19199	1112.6
257.22772	3120.2
258.23148	685.5
259.20673	3285.8
259.2435	3865.6
260.2117	570.3
260.24561	590.1
261.18689	1345.2
261.22269	18153.5
261.25885	3233.7
262.19092	345.6
262.22595	3847.2
262.26321	867.2
263.20172	2003.1
263.23837	6060.4
263.27499	997.5
264.24088	1214.0
264.27536	296.3
265.21664	1712.4
265.25388	5045.7
266.25977	764.6
267.21356	746.3
269.19693	269.0
269.22861	1313.1
270.23135	309.1
271.20703	1294.3
271.24313	3025.6
272.21008	391.0
272.24725	860.1
273.18787	809.9
273.22299	2475.1
273.25879	2788.5
274.22623	557.8
274.26273	426.8
275.20261	1912.4
275.23819	9906.9
275.27466	2847.4
276.24197	1645.7
276.27676	563.5
277.2178	3133.6
277.25439	1672.7
277.2905	628.2
278.22205	647.6
278.25577	393.8
279.23254	2831.1
280.23569	482.3
281.22876	417.4
283.21301	739.5
283.24542	1409.6
285.17615	224.9
285.22287	2091.9
285.25912	2327.1
286.26337	432.7
287.203	837.3
287.23828	2719.6
287.27548	2204.6
288.24155	797.2
288.27896	690.2
289.21732	1966.1
289.25397	10075.7
289.29019	1491.5
290.22296	593.5
290.25815	2465.3
290.29227	339.4
291.19519	269.7
291.23343	3132.4
291.27029	1836.0
292.23691	672.9
293.24878	3254.2
294.25214	430.6
295.26373	1092.0
297.22559	1036.1
297.26431	769.9
299.23862	2088.0
299.27512	1131.4
300.24103	543.8
300.27811	382.9
301.21738	1499.3
301.25406	3822.9
301.28952	1169.8
302.25653	765.3
303.23355	2609.0
303.26947	7439.3
304.23523	611.9
304.27258	1722.5
305.2493	3604.6
305.28549	1043.0
306.24997	948.1
307.26517	1971.7
308.26736	668.3
311.25955	38405.7
312.26288	8966.6
313.25089	1658.7
313.2753	2548.3
314.26974	558.5
314.50513	221.3
315.23297	1635.6
315.26901	3413.8
315.30515	1239.8
316.23776	485.6
316.27353	851.6
317.24921	8202.8
317.28525	5623.0
318.25278	2151.1
318.28818	1047.7
319.26459	4264.4
320.26913	982.8
321.24194	208.8
321.28018	1775.5
322.28329	654.1
325.25302	824.0
325.26932	834.3
326.26077	361.3
327.26944	2040.0
327.30661	1029.0
328.27396	589.3
328.3111	315.3
329.25174	1873.6
329.285	2558.1
330.28754	857.2
331.26682	5168.9
331.29926	4695.2
332.27014	1367.4
332.30356	1535.9
333.28146	2865.9
334.24573	223.9
334.28424	678.2
335.25928	1147.1
335.29749	930.7
336.26801	491.8
336.29501	501.3
337.2753	4133.9
338.27908	798.8
338.40491	241.8
339.29114	12766.1
340.29459	3265.9
341.28458	1810.2
342.28741	322.1
342.32736	276.6
343.26862	2368.6
343.29694	2273.7
344.30093	785.0
345.28418	6421.1
345.30927	5835.7
346.28989	1409.5
346.31732	1489.2
347.29666	2796.7
348.29901	631.2
349.3096	1004.8
351.25143	720.5
353.28485	644.3
353.32867	458.7
354.32224	417.0
355.30167	1851.2
356.31625	552.7
357.31406	2637.5
358.31754	1000.7
359.33005	8414.2
360.33389	2835.5
361.31058	2401.2
362.31314	597.7
363.32352	1379.2
364.33078	253.4
365.2688	844.8
367.30121	1110.1
368.30518	485.4
369.34711	1275.7
370.3447	324.1
371.33066	3633.4
372.33337	1133.0
373.34662	10197.5
374.35028	3350.5
375.32541	3156.9
376.32953	1101.1
377.34195	1535.2
378.34207	450.8
379.28381	839.8
381.31522	1139.6
382.33011	413.8
383.33295	1517.9
384.34399	392.7
385.34735	5723.5
386.35092	1832.1
387.36227	9281.5
388.36639	3530.0
389.34323	4755.9
390.34396	1542.1
391.35788	1817.0
392.35977	375.6
393.29837	692.0
395.33499	1349.0
396.33304	487.0
397.34784	1632.5
398.34747	510.4
399.36261	7489.5
400.3652	2303.9
401.00003	351.1
401.37729	6206.1
402.37894	2093.0
403.29269	1509.3
403.35767	6353.5
404.36185	1929.6
405.30444	607.6
405.37424	1781.4
406.31879	291.4
406.37677	482.0
407.31332	372.5
409.3486	1181.0
410.34906	334.6
411.36176	1128.6
412.1149	254.6
412.36395	625.0
413.37878	6219.1
414.38147	1789.7
415.35977	5045.3
416.36584	1596.4
417.31357	1878.0
417.37451	8425.7
418.37793	3226.7
419.35577	867.8
419.39212	1004.4
420.39502	496.2
421.32748	587.1
422.34143	369.5
423.36441	1037.1
425.38031	1209.0
426.38	377.0
427.36157	3434.9
428.36404	1294.9
429.37451	4775.9
430.37827	2029.1
431.38956	4819.9
432.39386	1567.3
433.37027	1023.7
434.36609	435.1
435.34805	2254.1
436.35199	644.2
437.3342	322.7
437.37823	671.5
439.35913	918.2
440.36084	301.8
441.37476	3244.3
442.37665	754.1
443.39047	4429.6
444.39212	1310.1
445.36887	3754.9
446.37326	1157.8
447.34039	443.8
447.38574	467.8
449.36398	3331.6
450.36899	918.0
451.35013	463.0
453.37186	787.8
454.37399	377.0
455.39099	1814.1
456.39532	672.3
457.40665	2344.5
458.40933	792.1
459.38614	4215.6
460.39081	1598.7
461.3627	769.1
461.40384	1047.3
462.36966	382.7
463.38101	3203.0
464.38507	1273.3
465.37198	453.2
469.36066	345.7
469.40863	1119.7
470.38675	313.8
471.34058	403.0
471.42114	926.5
473.36243	2537.8
473.40488	3727.0
474.36435	683.8
474.40729	1238.0
475.37842	704.6
477.39676	2569.1
478.39838	1029.4
479.43091	1902.4
480.3866	231.2
480.43143	856.6
481.44327	859.6
482.44614	536.3
483.37543	366.8
483.42313	728.7
485.48557	330.3
487.37509	3931.8
487.42639	2253.5
488.37747	1460.2
488.43213	821.4
489.39734	1209.5
491.36276	226.4
491.41501	2051.0
492.41556	890.4
493.40329	441.1
495.42075	691.2
497.43671	13507.9
498.44043	5362.6
499.45273	7002.2
500.45688	2557.6
501.39258	4456.1
502.39716	1933.2
503.36484	832.1
505.37592	436.3
505.43481	1902.4
506.4397	644.4
507.45947	5952.0
508.46249	2668.2
511.45557	1046.9
513.43408	523.5
515.39679	2653.5
515.45312	11432.0
516.39276	1204.0
516.4574	4861.3
517.3905	1097.3
517.4649	7823.7
518.46924	3454.1
519.4519	914.8
520.45361	421.5
521.43237	525.9
523.45264	5435.0
523.5545	289.2
524.45776	2935.7
525.46887	45615.7
526.47241	20455.1
527.47723	3612.2
528.49384	408.0
529.42383	2966.5
530.42651	1185.1
531.39423	1395.4
531.45905	808.9
532.39758	448.5
532.45953	485.5
533.46313	2318.3
534.46924	796.7
535.45117	565.2
541.46545	6125.0
542.46942	3155.3
543.48041	57030.5
544.48328	25228.9
545.48712	4860.6
546.42639	390.2
546.4884	303.7
547.48065	2418.2
548.48456	889.7
553.45715	1285.9
554.46112	447.3
555.48792	389.6
557.45587	2229.4
558.4632	1123.9
559.47626	5364.5
560.47968	2192.8
561.49109	3569.2
562.49603	1543.9
563.48529	1407.0
564.4873	759.5
569.45105	734.3
570.46136	322.6
571.47504	33095.2
572.47791	15242.6
573.48871	7174.6
574.4939	3416.2
575.5058	5067.5
576.51019	2812.4
577.5166	574.8
580.48486	328.5
581.49561	5560.9
582.49823	2433.6
585.4895	3004.9
586.49292	1143.7
587.46533	2463.1
588.46625	823.9
589.48419	5065.2
590.48511	2474.2
591.49493	574.9
597.49121	11261.7
598.49164	5217.3
599.03314	446.3
599.07495	394.5
599.1225	507.2
599.16467	563.4
599.21155	654.0
599.25098	582.5
599.29968	751.2
599.33667	609.2
599.5061	125536.5
599.67224	812.5
599.75568	606.8
599.81158	440.0
599.85028	504.4
599.89246	503.9
599.94659	308.4
599.98358	398.0
600.51001	64214.4
601.51373	12611.4
602.52228	1064.4
605.9483	279.5
613.46002	695.0
613.539	1267.1
614.53711	629.0
615.50006	11700.7
616.50415	5069.8
617.51593	18729.7
618.52051	9410.4
619.52032	1302.8
627.5379	945.7
641.55261	528.8
643.4848	295.4
655.56793	582.3
656.58789	344.4
657.49152	432.4
669.58856	336.9
671.51855	566.8
683.59692	770.8
684.60461	396.7
685.52991	355.4
686.53802	305.6
697.61334	756.1
699.54614	351.7
709.5885	417.3
711.64001	419.7
712.6402	391.4
713.60938	654.9
714.61591	530.2
727.62921	4183.6
728.6358	2062.0
729.64185	589.6
741.64636	4749.0
742.64667	2830.0
743.65424	843.6
755.6521	2253.6
756.6568	1557.8
757.66638	438.4
761.68231	1177.9
762.68433	643.1
769.64465	1578.6
770.64307	1236.7
779.69946	829.9
780.69995	766.6
783.65381	1334.7
784.65845	897.1
797.6828	627.2
798.70667	608.5
825.72162	254.4
835.72223	11040.9
836.72516	7713.3
837.73016	1993.4
852.67023	221.4
852.72473	523.3
852.88354	395.6
852.94958	557.2
853.10779	418.4
853.17847	650.4
853.25311	750.3
853.33636	694.9
853.3996	1013.8
853.7326	121134.0
854.00409	664.1
854.08826	590.5
854.24219	580.0
854.2981	621.5
854.45728	510.7
854.73499	88858.2
854.99243	776.0
855.06299	623.7
855.73993	26356.4
856.75	3058.3
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009JLJ
PEPMASS=853.727234
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 418.4167; sirius atomic difference: 29C, 54H, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009JLJ
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JLJ
SCANS=4146
ADDUCT=[M+H]+
EXACTMASS=852.719933886719
FORMULA=N/A
SPLASH=splash10-006t-1943130000-ab6351cc2e03c4805bc8
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap Velos
IONIZATION=ESI
CHROMATOGRAPHY=LC
91.05434	10136.2
92.05769	931.4
93.07004	25940.8
94.07349	2039.3
95.04989	965.1
95.08569	67105.1
96.08898	5027.4
96.50781	229.3
97.06502	3908.1
97.10137	22511.6
98.10461	1624.0
99.08061	3487.1
101.06015	658.5
103.05466	405.6
103.13771	294.3
105.0452	1365.0
105.07021	15044.6
106.07357	944.2
107.08592	24945.7
108.08929	2069.2
109.0651	844.0
109.10157	44503.6
110.10485	3413.5
111.08085	6236.9
111.11725	9669.3
112.12061	939.2
113.09638	2451.1
114.13906	226.4
115.0551	275.0
115.07567	422.0
117.07034	4343.4
118.07372	664.3
119.08607	21829.2
120.08946	1743.3
121.0668	546.9
121.10168	50097.9
122.10503	5118.7
123.08113	2021.4
123.1174	26943.5
124.12077	2779.1
125.09673	5677.7
125.13307	2014.5
126.09976	676.9
127.07579	471.9
127.11218	1711.1
129.07024	1931.4
129.09181	336.7
131.08618	15166.7
132.08934	1307.7
133.10191	23552.5
134.10524	2198.0
135.08127	1102.9
135.11755	45144.1
136.12088	5770.7
137.09677	2407.9
137.13318	16123.9
138.13672	1693.0
139.11238	6177.8
140.11646	441.6
141.06932	412.7
141.09174	636.0
141.12816	1046.8
143.08623	3327.0
145.10196	19087.6
146.10512	1977.2
147.07974	384.8
147.11765	20528.6
148.12111	2195.8
149.09666	2100.5
149.13322	30292.5
151.11249	2104.8
151.14888	8762.7
152.15254	1183.9
153.12825	4440.0
155.08652	1013.0
155.10706	458.1
155.14325	579.1
157.1019	4611.7
158.1057	498.4
159.11768	16216.1
160.1212	1901.1
161.09761	600.1
161.13333	19648.1
162.1364	2263.9
163.11249	2328.5
163.14897	17777.9
164.15205	2360.0
165.12851	1723.7
165.16461	5371.6
166.1682	546.8
167.10837	469.9
167.14401	2344.1
169.10196	1481.7
171.11768	6708.6
172.12114	1215.7
173.13344	15679.6
174.13634	2406.2
175.11351	808.5
175.14902	15735.9
176.15276	2147.0
177.12857	2018.2
177.16479	11223.2
178.16809	1632.2
179.1438	1587.6
179.18053	2998.4
180.14606	333.7
180.18335	487.8
181.10147	806.8
181.12289	844.7
181.15947	1515.0
183.11789	2355.7
185.13362	6929.3
186.13765	901.7
186.86659	266.4
187.14919	12474.4
188.15259	1744.9
189.12935	529.3
189.16487	11995.0
190.16814	1902.2
191.14445	1680.7
191.18051	7127.1
192.18382	1077.9
193.12315	390.8
193.15973	1174.3
193.19609	2128.1
194.16228	371.9
195.11836	524.7
195.13907	1357.5
195.17549	1075.4
197.13348	2236.7
198.13766	393.4
199.14917	6338.6
200.15172	588.3
201.12953	372.4
201.16505	9509.7
202.16878	1427.0
203.14476	1331.4
203.18071	8366.4
204.18408	1250.9
205.16	1765.3
205.19635	5394.7
206.19977	960.5
207.13861	954.6
207.17622	1470.9
207.21193	2230.9
209.13431	970.9
209.15486	1269.4
209.19086	831.2
210.15848	331.2
211.14908	2215.0
212.1534	450.5
213.16479	5005.9
214.16818	1139.0
215.14362	628.3
215.18073	7959.4
216.18411	1416.3
217.15996	1292.8
217.19621	6097.6
218.19969	1205.6
219.14174	251.2
219.17526	2876.7
219.21205	11759.5
220.21474	1506.9
221.15508	931.1
221.192	1457.9
221.22766	2111.1
222.22972	301.5
223.14998	885.7
223.16988	1515.0
223.20657	714.3
225.16528	2117.3
227.1804	3421.0
228.18369	898.0
229.1608	475.7
229.19637	6019.0
230.20038	1131.2
231.17606	1628.4
231.21222	5650.4
232.21585	825.6
233.15521	800.1
233.19124	3191.5
233.22789	4995.5
234.19341	622.0
234.23128	1118.1
235.17122	1975.3
235.2068	1793.4
235.24373	1882.5
236.21027	397.2
237.18642	1718.2
237.22275	7966.4
238.22621	1416.2
239.18089	1667.5
239.23836	1955.0
240.24139	311.4
241.15895	316.6
241.19649	4395.1
242.19925	547.3
243.17787	622.5
243.21196	6443.9
244.21474	1163.6
245.1911	2733.5
245.22787	5925.9
246.19229	456.5
246.2309	881.3
247.17142	955.2
247.20708	4672.7
247.24345	6248.5
248.17456	303.5
248.21002	1014.1
248.24644	1129.5
249.18629	2060.1
249.22287	1869.6
249.25919	1333.1
250.19016	346.8
251.19994	1430.5
253.19592	1434.7
255.18449	532.5
255.21265	3382.7
256.21655	563.5
257.19211	1454.6
257.22821	4528.4
258.23111	880.7
259.17117	404.9
259.20685	6210.7
259.2435	4083.9
260.21152	1382.4
260.24634	618.6
261.18655	1483.1
261.2229	18351.3
261.25937	3621.6
262.18631	363.7
262.22623	3934.4
262.26257	706.3
263.20221	2481.5
263.23883	4492.6
263.27573	883.2
264.20465	316.5
264.24155	775.7
265.17511	347.8
265.21683	2492.5
265.25443	2409.7
266.21979	323.2
266.25674	421.3
267.21161	1221.8
269.19019	629.5
269.22864	2292.0
270.23291	542.6
271.20743	2186.9
271.24359	3345.5
272.2489	576.0
273.18744	683.2
273.22302	4071.8
273.25906	3147.4
273.62003	311.3
274.22653	768.8
274.26288	642.7
275.20245	1759.1
275.23831	8726.1
275.27432	2003.8
276.24231	1393.2
276.27908	397.0
277.21771	3945.8
277.25494	2010.0
277.29095	414.9
278.22113	1055.6
279.23282	2868.8
280.2356	537.0
281.22931	770.6
283.20905	1226.5
283.24469	1464.4
285.22324	2741.2
285.26074	2084.6
286.22681	749.2
286.26477	391.2
287.2023	1192.9
287.23849	5347.9
287.27484	2151.4
288.24164	791.7
288.27847	596.5
289.21756	2320.3
289.25394	9712.4
289.28967	1447.9
290.22205	550.3
290.25729	1984.1
290.29471	413.4
291.2338	3925.1
291.27188	1403.1
292.23593	664.1
293.24878	2319.0
294.25323	477.6
295.24677	499.7
295.26236	395.9
297.2229	1464.4
297.26279	1283.2
298.2334	306.2
299.20023	218.7
299.23874	2923.3
299.27499	1660.3
300.24188	916.9
301.21741	1531.3
301.25381	5508.2
301.29037	1837.5
302.25693	1115.2
302.29037	315.9
303.2334	3006.1
303.26978	7586.4
303.30548	1023.1
304.23764	746.5
304.2728	2155.4
305.24921	4276.1
305.28452	1082.3
306.25372	924.5
307.26514	1914.1
308.26801	596.3
311.25955	20423.3
312.2627	4047.1
313.27548	13053.8
314.27814	2154.1
315.23398	2632.9
315.26913	4085.3
316.27408	1390.5
317.24936	6421.5
317.28488	5033.2
318.25381	1359.8
318.2876	1299.3
319.22314	333.9
319.26547	3881.4
320.27008	769.4
321.23959	271.1
321.2811	1651.6
322.28427	503.2
323.24097	391.2
323.28128	446.9
325.25284	1654.7
326.2565	604.1
327.27017	2763.8
328.27792	414.5
328.31436	315.0
329.25363	2133.5
329.28546	3637.3
330.25339	411.5
330.28787	603.3
331.2662	3928.0
331.30035	3858.9
332.26947	771.7
332.3046	956.8
333.28143	2748.3
334.28418	812.5
335.26007	1207.8
335.29099	880.9
336.26642	377.4
336.29709	376.1
337.27594	1516.8
338.27759	398.0
339.2916	6887.6
340.29562	1602.0
341.28528	2139.5
342.29279	429.7
343.30005	3790.5
344.3045	1190.6
345.28473	4417.2
345.31107	4216.3
346.31729	1341.2
347.29654	2408.0
348.29941	767.5
349.28162	567.8
349.31439	664.1
353.28442	1428.3
354.28937	305.6
355.30179	2050.4
356.30408	638.5
357.31436	4071.4
358.31412	812.2
359.3299	5698.3
360.332	1609.6
361.31152	2464.0
362.31149	735.8
363.29938	735.6
363.32465	783.5
367.30453	1391.4
368.34125	394.1
369.31699	1563.7
370.32166	728.2
371.33035	5093.6
372.33249	1299.9
373.34683	7069.7
374.34982	1837.7
375.32599	3000.7
376.32953	834.6
377.34448	756.4
378.3363	262.2
379.30255	600.3
381.31949	1220.9
382.32349	403.4
383.33185	1781.2
384.33371	582.2
385.34686	6539.0
386.35034	2213.1
387.36237	6677.3
388.36603	1733.9
389.34262	3697.8
390.34622	985.0
391.35791	1244.6
393.30118	273.5
393.33582	279.7
394.30554	338.4
395.33304	1174.3
396.34018	551.6
397.34595	2464.1
398.35153	802.9
399.36206	7704.4
400.36615	2489.2
400.99951	783.8
401.37427	4076.0
402.37738	1567.1
403.35794	4406.7
404.36237	1418.3
405.30322	593.6
405.37393	1134.7
406.37561	421.8
407.33136	506.3
409.34882	1238.8
410.34732	429.6
411.36035	2011.0
412.36734	724.6
413.37637	4704.2
414.37955	1692.8
415.35947	3748.2
416.36441	1092.5
417.37405	5750.7
418.37949	1745.7
419.31906	396.1
419.38693	483.3
421.34824	594.7
423.36533	994.9
424.37119	319.7
425.37833	1649.4
426.35181	599.0
427.3605	3702.7
428.36581	1315.8
428.80063	365.1
429.37381	3416.1
430.37912	864.8
431.3895	3581.0
432.39359	1095.6
433.37231	583.8
435.3053	259.7
435.34891	523.7
437.37772	581.1
439.35858	1642.5
441.3746	3331.6
442.37564	801.7
443.3909	2362.6
443.77277	243.9
444.39276	688.9
445.36996	3367.9
446.37207	1400.2
447.3851	590.5
449.37	754.3
451.39459	473.0
453.37607	1147.3
454.37729	469.1
455.39093	2116.5
456.39798	733.9
457.37659	944.9
457.40555	1100.2
459.38702	2963.3
460.38998	1263.7
461.36469	444.0
461.41144	509.7
463.38037	1060.5
466.37741	317.5
467.39575	648.3
469.3616	474.4
469.40521	885.7
471.38354	706.6
472.39157	416.5
473.40494	2886.0
474.36044	395.2
474.4079	837.6
477.39902	1252.4
478.39709	316.9
479.43073	991.0
480.42856	509.9
481.40091	456.5
481.44473	370.1
483.37814	313.3
483.42813	402.4
485.40042	484.1
486.40759	334.6
487.37369	1685.5
487.42343	1460.3
488.37897	523.7
489.39832	414.6
491.41479	1095.8
495.41904	308.8
495.4617	559.2
497.43692	8070.3
498.43961	2897.1
498.50247	325.7
499.45386	3248.6
500.45541	1712.1
501.39499	2474.3
502.39612	908.0
503.41647	441.1
505.44116	2110.9
506.44443	614.3
507.46005	3937.9
508.46014	1194.5
513.38605	620.4
514.38574	421.8
515.45258	6634.1
516.39069	463.9
516.4563	2712.9
517.46759	2510.0
518.46655	1120.5
519.4505	445.5
521.43408	1278.7
522.44415	565.9
523.45337	14292.4
524.4577	5921.4
525.46893	26906.4
526.4726	11377.3
527.47681	1904.0
529.42755	1266.1
530.43036	356.9
531.39478	454.9
533.47046	416.8
539.44507	1500.8
540.44958	749.9
541.46478	17921.2
542.46814	8265.5
543.48029	32246.2
544.48346	13161.2
545.48511	1996.0
547.48328	612.3
551.48767	478.4
553.45563	465.3
557.45685	1937.1
558.46149	1079.1
559.47589	1647.7
560.48633	350.4
561.49414	1056.3
562.49561	493.0
563.48816	444.8
571.4751	9081.2
572.47736	3665.0
573.48767	1894.8
574.49951	557.3
575.50696	2135.5
576.51599	670.6
577.51416	335.2
579.47668	919.0
580.48114	601.4
581.49585	2160.7
582.49854	881.2
585.49323	732.5
587.46136	807.6
589.47815	1191.6
590.48584	896.1
597.49084	18209.5
598.49493	8289.6
599.50616	31741.9
600.51025	13397.1
601.5152	3229.5
613.48566	3545.7
614.48639	1720.8
615.50061	6984.5
616.50446	2769.5
617.5166	5974.6
618.52014	2276.4
619.51465	358.9
625.51501	377.9
627.53534	329.2
629.97827	266.9
663.58118	354.8
683.59589	347.2
714.60437	290.5
727.62421	971.2
728.6369	559.5
741.64484	1503.9
742.65039	872.2
743.66931	358.4
755.64191	572.0
756.64978	327.9
761.68732	362.6
762.68445	563.0
769.63605	529.5
779.7077	401.3
783.64777	409.4
835.72473	3132.5
836.72559	2161.4
837.72052	735.2
853.73322	33175.3
854.73541	21234.8
855.7392	6087.2
856.75934	749.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009JLK
PEPMASS=853.729492
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=40.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 418.419; sirius atomic difference: 29C, 54H, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009JLK
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JLK
SCANS=4147
ADDUCT=[M+H]+
EXACTMASS=852.7221921875
FORMULA=N/A
SPLASH=splash10-001m-5932010000-423a69b6554ebac7cd41
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
50.65443	15.9
51.23173	15.4
51.56098	29.6
51.81059	14.4
52.39488	16.6
53.10664	18.7
53.53909	15.4
53.98482	16.0
54.05392	15.8
54.36235	15.0
55.20066	15.1
55.53102	18.7
56.00312	16.7
56.23298	17.4
56.45491	16.9
56.66427	14.0
56.72578	17.0
57.06829	14.2
57.13391	15.4
57.58998	16.8
57.78331	16.5
58.15784	14.3
58.29174	14.5
58.8207	17.8
59.12406	17.2
59.45594	15.9
59.45792	14.6
59.54548	19.4
59.81299	14.7
60.15883	14.5
60.43289	16.6
60.47303	16.4
60.91484	15.4
61.0583	15.5
61.7267	15.0
62.31087	15.9
62.35299	17.0
62.54533	19.1
63.61763	16.0
65.23286	16.1
65.40836	16.0
65.52426	15.1
65.70925	15.5
65.95215	14.8
67.03608	17.1
67.80167	17.9
68.12352	14.0
68.33472	16.6
69.44067	16.8
69.46735	15.5
69.50704	15.2
69.89745	17.5
70.865	19.9
71.10047	17.4
73.04602	27.2
73.17152	15.6
73.57715	18.7
74.92484	17.9
76.48755	17.2
76.65753	15.5
77.03905	20.4
77.82677	16.3
78.91534	17.0
79.05478	576.3
81.0705	1491.3
81.58337	15.2
82.07387	17.9
82.22256	19.2
82.33672	16.9
83.04974	35.0
83.08617	772.2
83.14714	17.5
83.37862	15.9
83.54189	16.9
83.82114	16.0
83.9509	17.8
84.67954	16.5
85.01349	15.4
85.06551	76.5
85.10191	654.1
85.43176	15.6
87.42798	16.0
87.76269	18.6
88.02014	18.2
89.06046	15.8
89.62743	16.2
89.67687	16.1
91.05515	445.2
91.83156	16.0
92.92789	15.8
93.07076	726.0
93.28553	16.4
93.43043	17.0
93.62606	15.9
95.05006	84.9
95.08643	2223.8
95.61238	17.6
95.80527	17.5
96.08983	37.1
96.36199	15.3
96.61645	17.2
96.77992	16.6
97.06569	108.1
97.10206	630.5
97.9717	18.8
98.67562	19.0
98.74068	15.8
99.08134	97.6
99.11778	18.2
99.2177	17.3
100.21726	17.4
102.41492	17.1
102.61033	18.6
105.04559	150.5
105.07074	689.7
105.11913	19.6
106.17409	19.0
107.08642	655.4
107.72892	19.3
107.94518	18.5
108.33861	17.4
109.06564	43.5
109.10201	1135.9
109.82546	18.6
110.18048	19.7
110.34369	16.7
110.44601	19.3
111.08131	69.5
111.11769	186.0
111.88921	18.6
113.01598	17.9
113.09698	66.2
115.05508	19.1
115.11156	18.9
117.07079	139.0
117.89118	18.1
118.45189	20.9
119.08633	727.4
119.35101	28.2
119.44453	15.0
119.92413	18.7
120.03914	16.1
120.21235	17.0
120.72241	16.2
121.06557	36.0
121.10201	962.0
121.1226	17.8
123.08132	64.3
123.11768	632.3
123.51814	17.3
123.66693	16.9
123.77327	19.3
124.12099	30.2
125.09688	78.3
125.1334	28.7
125.30743	20.2
126.2341	21.0
126.31175	16.1
128.06293	32.4
129.07071	93.0
131.0863	595.5
131.18974	16.7
131.84875	18.4
131.9398	18.8
133.10197	764.7
135.08127	34.9
135.11766	571.9
136.83237	17.8
137.09689	40.5
137.13321	209.7
137.2299	20.5
138.69237	19.3
139.09723	20.6
139.11255	54.9
140.86143	15.8
141.07077	41.7
141.09171	19.4
141.84645	17.1
143.08641	134.6
144.82858	28.3
144.90979	23.8
145.10208	711.1
146.47188	17.6
146.48105	19.2
147.11774	708.3
147.27829	15.1
148.26215	19.6
149.03813	18.5
149.09703	70.9
149.13347	403.6
149.30507	15.8
149.66454	20.3
150.23154	17.9
150.87476	36.8
151.11272	55.8
151.14914	125.5
151.68962	19.9
151.73993	15.5
153.12827	17.5
153.36258	17.3
154.50227	16.9
155.08664	46.6
156.82434	18.8
157.10231	191.4
159.11798	553.5
160.70441	22.2
161.09734	33.4
161.13364	630.0
163.11288	73.7
163.14931	286.0
165.12852	33.0
165.16487	93.8
165.89153	16.1
166.12848	16.6
167.08664	19.9
167.64618	16.1
168.84113	18.1
169.10226	119.3
170.65413	16.8
171.11798	302.1
173.1335	556.0
174.10492	17.7
175.11284	47.9
175.14917	368.4
177.16486	168.6
178.56596	19.7
178.91721	17.9
178.92943	15.7
179.14423	32.0
179.18053	25.9
179.90567	17.0
180.38803	17.3
181.10236	36.6
181.23509	16.3
181.41135	16.6
183.1178	124.2
183.54012	17.9
184.60933	19.1
185.13345	264.1
185.14723	18.9
186.25568	19.4
187.14912	410.0
188.66676	19.3
189.16483	286.5
191.18033	93.5
192.06631	20.6
192.82111	16.7
193.15971	19.5
193.19568	17.9
193.32469	18.2
193.36777	15.8
195.1178	56.0
195.55746	20.7
196.76067	19.2
197.13348	98.3
197.91608	17.2
198.58397	16.2
198.62955	18.5
199.14903	210.3
201.12837	35.1
201.16473	264.5
203.1442	58.2
203.18054	174.4
205.15987	73.0
205.19624	111.0
206.24222	71.3
207.13931	17.4
207.17569	41.6
208.28874	19.4
209.13379	38.7
209.5632	16.9
211.14943	65.2
211.27214	16.2
211.88934	16.9
213.06503	18.0
213.12852	27.9
213.14972	19.1
213.16504	152.6
215.0883	18.8
215.14461	19.7
215.18083	190.3
217.16023	67.5
217.19653	199.5
219.17592	65.7
219.21216	98.9
220.47432	17.0
221.19162	44.5
221.22792	36.3
221.60132	20.3
223.14937	24.9
223.17088	36.1
224.4998	15.9
225.16527	95.6
227.18097	150.1
229.19647	137.9
231.17595	53.2
231.21214	175.0
233.19147	83.8
233.22804	75.1
234.27942	19.0
235.17073	17.8
235.20729	49.4
237.18658	43.4
237.22285	43.4
239.18083	67.7
239.23839	108.6
241.19659	134.9
241.82973	21.7
243.21223	137.3
243.50424	21.3
245.15518	19.6
245.1915	77.4
245.22783	122.5
247.17073	45.7
247.20714	79.5
247.24361	47.3
249.18658	33.5
249.22285	30.7
253.19685	48.2
255.21245	61.0
256.4614	18.8
257.19159	86.9
257.22797	107.0
257.24918	45.7
259.17084	35.2
259.20703	279.6
259.24341	106.2
261.18649	22.1
261.22272	296.6
261.25931	21.2
263.20218	49.4
263.23853	42.8
267.26083	23.8
267.95584	16.8
269.22818	51.5
269.63391	18.8
270.67661	22.1
271.2074	55.4
271.2438	64.5
272.03586	17.7
273.18695	19.1
273.22287	159.8
273.25925	86.2
275.20221	65.2
275.23856	67.0
277.2179	62.2
279.23361	18.9
280.08588	16.5
281.22815	52.7
283.20734	32.9
283.2435	76.0
284.70749	20.5
285.22284	94.1
285.25931	49.5
285.77963	16.9
287.20239	40.4
287.23849	194.1
287.27499	31.4
287.69104	27.8
289.21762	77.4
289.25409	71.4
290.33533	31.6
291.23346	50.7
291.26984	19.4
295.60867	17.5
297.22305	33.5
297.24387	31.7
297.25931	30.9
298.02338	17.2
299.23825	108.3
299.27505	21.5
301.21802	40.9
301.25403	212.3
303.23328	79.5
303.26984	83.1
305.24893	110.0
309.25955	33.7
311.23871	62.8
313.25424	86.3
313.2753	539.9
313.29099	29.5
314.27917	22.4
315.23312	69.5
315.26962	142.6
315.3063	36.9
317.24869	67.0
317.28574	58.8
319.2438	18.9
320.64014	18.8
320.65173	19.0
322.1088	16.6
323.23843	31.7
325.20514	16.7
325.25458	46.2
325.29068	31.3
325.9173	18.8
327.26968	107.7
328.91733	18.5
329.24933	62.4
329.28552	122.7
330.96317	17.7
331.26462	111.7
331.30148	55.7
333.28076	57.7
334.1116	18.4
339.26984	18.8
339.30655	32.6
341.24911	35.8
341.28537	67.4
341.30664	104.3
343.26495	65.5
343.30103	137.2
345.28052	77.0
347.24408	19.1
347.29642	45.8
347.83087	17.7
353.1918	19.5
353.28555	39.3
355.26489	35.1
355.30106	102.0
355.33789	19.5
357.28049	33.4
357.31665	163.8
359.2962	69.5
359.3327	42.2
361.27557	30.9
361.31216	32.9
367.30099	17.2
367.45599	19.3
369.28043	29.9
369.31674	104.4
371.29648	66.1
371.33231	188.2
373.31198	31.2
373.3483	32.1
375.32785	42.4
377.27112	16.5
381.31705	21.0
383.29651	30.7
383.33224	109.4
385.31223	62.2
385.34808	170.9
387.32797	53.3
389.30652	20.0
389.34384	33.4
389.71082	17.4
392.30643	17.3
395.36926	17.6
397.31204	25.6
397.34763	81.8
399.32776	41.9
399.36346	146.2
401.30655	19.6
401.34283	160.7
403.32288	35.3
407.3331	33.8
409.349	31.6
409.37692	18.9
411.32767	55.3
411.36368	70.5
413.05167	17.2
413.34381	53.7
413.37988	41.3
414.64978	16.4
415.32297	41.5
415.35849	92.9
422.44794	21.9
422.80588	19.8
423.32776	30.6
423.36383	30.2
423.96097	20.3
425.34323	19.7
425.37997	43.8
427.35898	36.7
429.33847	63.9
429.37482	62.1
431.35403	36.9
437.3284	16.9
437.3436	32.6
439.35938	26.2
442.64288	18.3
443.35327	73.5
443.39093	32.3
450.70544	18.0
451.39624	22.2
453.375	57.1
457.36871	67.8
467.39133	35.2
470.43134	17.1
471.38593	42.4
485.40112	44.9
495.42111	135.8
495.45865	63.9
496.65012	18.5
497.43784	47.0
499.45343	37.7
505.44315	61.1
513.43243	165.8
521.1886	19.1
521.43823	20.9
523.45325	649.8
527.41254	45.5
529.39252	19.6
529.42816	20.1
529.4679	18.4
535.47583	19.6
539.31854	17.7
539.44849	110.4
541.44983	48.2
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546.21832	20.7
546.703	19.4
547.47565	18.2
547.79803	17.3
550.0022	26.7
550.74585	17.3
557.45898	60.1
561.90887	21.9
562.16699	17.7
565.50037	18.6
565.78247	18.7
567.90735	16.8
569.45782	87.4
570.50909	18.5
573.45551	21.1
577.52264	33.8
577.80853	17.2
579.48059	35.8
581.65228	17.1
584.25549	16.9
587.4696	40.5
587.5072	17.4
589.74939	16.4
591.76923	20.4
592.93011	17.2
595.47638	18.7
597.4892	496.5
599.44269	17.1
605.82324	18.8
613.48407	233.1
615.49976	156.7
626.49261	19.7
626.94806	17.6
646.28363	19.7
653.0332	16.7
680.35187	20.0
681.64001	18.8
687.1983	22.1
692.5011	19.1
704.55951	22.0
709.1449	17.7
710.30713	17.0
713.81915	16.4
714.42102	16.9
728.14984	18.3
730.51746	19.8
755.27222	19.7
769.44641	21.6
772.64294	25.6
783.6543	30.4
800.17432	19.3
803.25031	18.6
835.72357	38.9
852.72253	18.0
853.73029	544.6
854.73376	71.4
860.44177	19.4
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009JLL
PEPMASS=855.743103
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 420.4326; sirius atomic difference: 29C, 56H, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009JLL
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JLL
SCANS=4148
ADDUCT=[M+H]+
EXACTMASS=854.735803027344
FORMULA=N/A
SPLASH=splash10-0002-2944250000-1f389ba9fdf0e19106c7
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap Velos
IONIZATION=ESI
CHROMATOGRAPHY=LC
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92.05723	816.0
92.3875	562.6
93.06992	32669.7
94.07332	1846.2
94.63044	546.3
95.05019	1608.1
95.08562	123714.1
96.0889	7988.2
97.06499	5454.2
97.1013	34911.0
98.10474	2486.9
99.08061	4975.3
104.74837	655.9
105.04503	2274.8
105.07014	24171.4
106.07329	1369.4
107.08588	32154.4
108.08912	2566.5
109.06499	1214.0
109.10149	81601.5
110.10477	7081.0
111.08084	5605.8
111.11718	13382.5
112.11938	1014.1
113.05987	863.8
113.09618	2430.7
117.0703	6857.9
119.08598	38652.1
120.08941	2668.4
121.10161	51068.4
122.10489	3575.1
123.08096	3523.7
123.11732	45875.8
124.12044	3598.3
125.0966	7100.1
125.13308	3811.5
127.07616	679.6
127.11216	1617.9
129.07022	1939.5
131.08606	24222.6
132.08937	2646.6
132.62946	601.3
133.10178	34000.8
134.10472	2808.0
135.08133	1719.2
135.11745	46636.1
137.09647	4325.8
137.1331	25286.4
138.13652	2061.6
139.11247	6159.9
139.14832	767.7
141.07121	904.0
141.0918	921.6
143.08635	3910.4
145.10182	31894.7
146.10512	3482.5
147.11748	28969.6
148.12115	3811.3
149.09669	3890.3
149.13312	32491.1
151.11287	3556.7
151.14882	15271.9
152.15236	1425.9
153.12776	3805.7
155.08673	1480.1
157.10173	6669.9
159.11749	23565.8
159.24504	620.4
160.12047	2913.3
161.13319	26756.0
162.13676	3090.9
163.11273	3456.9
163.1488	25409.1
164.15251	2947.7
165.12799	2202.5
165.16447	9907.6
167.1069	853.9
167.14333	1936.1
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171.1176	8640.4
172.12157	1317.5
173.13329	22022.4
174.13658	2566.8
175.11203	1294.5
175.14883	26124.0
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177.12778	3468.6
177.16466	15811.4
178.16826	1468.8
179.14339	1795.7
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181.10069	955.4
181.12357	1946.0
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183.11826	2965.1
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185.13316	10697.7
187.14896	17237.7
188.15279	2574.9
189.12872	1230.4
189.16481	20552.8
190.1682	3927.1
191.14407	2819.7
191.1803	11293.6
192.18425	1387.1
193.15938	2522.1
193.19591	3954.7
194.19922	750.9
195.11861	803.5
195.13878	2078.1
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197.13309	3159.0
199.14911	8044.2
200.15265	1348.3
201.16478	14292.8
202.1673	2167.0
203.14279	1342.0
203.18054	14493.5
204.18364	1434.0
205.16029	2737.8
205.19624	10138.4
206.19942	979.1
207.13937	1384.3
207.17522	2842.0
207.2119	3685.0
209.13307	783.2
209.15503	2045.8
209.19057	982.2
211.14978	3329.1
212.79811	668.3
213.16438	7706.0
215.18044	12845.5
216.18266	2058.8
217.1582	1212.0
217.19615	9259.9
218.1987	1738.8
219.17532	4034.5
219.21188	9426.7
220.21518	2142.9
221.15526	1311.7
221.19077	2430.3
221.22778	7528.5
223.14917	996.8
223.16943	1818.0
223.20624	929.9
225.16469	1700.3
227.18076	5861.7
229.15988	1024.4
229.19621	10124.1
230.19896	1190.0
231.17613	2394.5
231.21153	8437.8
232.21553	1168.5
233.15585	1312.3
233.19119	6206.6
233.22754	10306.0
234.19495	803.3
234.22949	1582.0
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235.20659	2383.7
235.24284	3554.2
237.185	2249.1
237.22302	1185.5
239.18002	2467.6
239.23805	14244.3
240.24094	1826.4
241.19617	5256.9
243.21178	9519.1
244.21643	1762.7
245.19089	2941.5
245.22797	6737.4
246.23045	1157.2
246.72165	555.0
247.16986	2381.2
247.20653	6923.7
247.24342	9593.1
248.20879	1338.5
248.24644	2237.4
249.1852	3173.0
249.22223	3244.8
249.25928	2452.4
251.2014	2560.6
253.19876	1010.2
255.21175	4270.5
257.19232	2029.8
257.23196	6132.5
258.22989	1321.5
259.20605	4077.0
259.24329	5678.4
260.21274	868.2
260.24722	1395.1
261.18671	2430.8
261.22253	27650.3
261.259	7430.6
262.22617	4839.9
262.26712	721.1
263.20163	3508.8
263.23776	4534.7
263.27298	1492.4
264.24155	1364.2
265.21686	2996.6
265.25562	989.9
267.21164	1112.7
269.19098	792.2
269.22836	3291.5
270.23441	1040.3
271.20633	2962.7
271.24313	5822.6
272.24835	1211.1
273.18762	1056.4
273.22247	4936.0
273.25891	5587.8
274.22653	1139.4
274.26236	1013.2
275.20206	2943.0
275.2381	18237.6
275.2749	4895.8
276.24155	3615.8
276.27686	1174.1
277.2171	5284.6
277.25415	3643.4
279.2326	4017.1
283.21103	1231.6
283.24432	3339.5
285.2225	3347.7
285.25912	3913.0
287.20386	1540.5
287.23856	6118.8
287.27408	4299.3
288.24063	1422.0
289.21677	2794.3
289.25378	21925.1
289.29083	2154.2
290.22079	921.3
290.2576	4962.3
291.23334	8169.2
291.2692	2631.1
292.23953	1027.2
293.24921	4329.4
297.2226	1531.8
297.27826	2249.0
299.2388	2738.0
299.27487	2726.7
301.21817	2581.2
301.25439	6325.0
301.28983	2938.2
302.25528	1902.6
303.23358	3558.6
303.26941	17148.5
303.30621	1013.8
304.27286	3898.4
305.24921	8674.9
305.28195	1863.4
306.25204	1305.7
306.28363	744.9
307.26523	3425.7
311.23987	2753.6
313.27512	74463.9
314.2785	15519.8
315.23398	2752.6
315.26831	6713.0
316.27274	1848.3
317.24908	9556.8
317.28488	11924.9
318.24997	1688.8
318.28848	2473.9
319.26474	8503.5
320.26981	2297.6
321.28217	2436.9
325.25214	2773.5
327.26978	3698.2
327.30768	1221.1
328.27194	1313.8
329.25275	3802.7
329.28473	5711.5
330.25513	1192.2
330.28442	1067.0
331.26691	6850.1
331.30014	9701.4
332.27121	2034.6
332.30252	2096.3
333.28009	6452.0
334.28415	1270.9
335.26221	1673.1
335.29578	1724.8
339.26471	1059.6
339.29019	1386.8
340.26129	763.8
341.28937	2439.7
343.26663	4327.4
343.29825	3913.7
344.31384	848.8
345.28528	9116.7
345.31348	9840.4
346.31677	2618.6
347.2959	6019.2
348.29755	1168.1
349.30988	1368.2
353.2843	2632.6
355.31024	1697.6
355.32501	1666.3
357.31216	4949.1
358.29272	691.1
359.32932	13648.6
360.33389	4371.7
361.30954	4241.7
363.29718	1203.4
365.2739	808.4
367.30627	1845.8
369.3215	2221.6
371.32962	4693.4
372.29816	1030.5
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373.3468	17884.6
374.34995	4541.7
375.32419	5999.2
376.31717	1054.7
377.33939	1888.7
378.35126	928.1
381.32126	2377.8
383.33612	1300.0
385.34567	7322.5
386.34982	2783.6
387.3631	17481.4
388.36542	4322.9
389.34082	6639.3
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392.35022	641.4
395.33527	2376.4
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397.35165	1704.9
398.3479	602.5
399.36307	16378.3
400.36731	4048.6
401.37842	13188.2
402.38168	3463.9
403.35776	10631.4
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405.37286	2047.6
409.35104	2026.9
411.36716	1748.7
413.37857	13939.9
414.383	4469.0
415.36252	6313.9
416.35834	2146.8
417.37411	15984.2
418.37939	4176.7
419.38757	1375.4
423.36816	2283.3
425.379	1811.9
427.36307	8003.4
427.39279	8002.2
428.36142	2635.0
429.37503	6136.9
430.37988	1636.1
431.38977	9852.1
432.39276	3888.9
433.37073	1372.0
437.37698	2118.2
439.36047	1089.6
441.37415	7381.0
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443.39062	5999.8
444.39572	2048.5
445.36954	7367.5
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447.38745	1246.7
451.38351	1193.4
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456.39407	2538.5
457.40613	3753.3
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459.38538	8752.6
460.38876	2687.4
461.36505	666.9
461.40591	1464.3
465.40173	1802.2
469.40738	1864.8
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473.40381	7636.8
474.41025	2362.4
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487.36948	3574.1
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488.4259	1418.3
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497.38696	817.8
497.47491	5316.2
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509.46909	715.0
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516.41406	2246.0
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524.45813	1595.4
525.46875	100683.4
526.47229	37863.2
527.47913	5555.0
528.47754	943.6
529.42957	4059.7
530.42657	1291.4
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533.4845	761.1
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542.46893	1798.1
543.47998	109557.1
544.48285	45189.2
545.48981	6564.6
546.49097	776.7
549.49261	1882.4
557.45483	1903.6
559.47589	5647.8
560.47748	2159.0
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563.49146	1542.4
571.46515	953.9
573.49084	1565.9
574.4989	949.0
577.52313	2163.5
578.52142	868.6
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597.49359	1039.0
598.48279	1192.1
598.90857	610.9
599.50598	118206.1
600.50995	50815.6
601.5144	7565.7
604.89777	630.1
615.50043	12630.4
616.50464	6116.8
617.51666	19362.5
618.52081	7346.5
729.64459	1487.4
730.64349	825.1
740.1853	715.8
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744.66479	1122.0
745.67401	749.1
757.67346	956.2
763.7077	1543.1
764.70685	819.5
771.64771	806.2
805.78857	733.2
837.73438	6285.7
838.7453	4171.4
839.75195	914.4
855.74756	44148.4
856.75104	28392.9
857.7547	5895.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009JLM
PEPMASS=867.469052
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=46.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 432.1586) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009JLM
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JLM
SCANS=4149
ADDUCT=[M+H]+
EXACTMASS=866.46175185
FORMULA=N/A
SPLASH=splash10-014i-1121012290-1fafa34b27a15e1d6052
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009JLN
PEPMASS=872.613538
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=42.0
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FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 437.303) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009JLN
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JLN
SCANS=4150
ADDUCT=[M+H]+
EXACTMASS=871.60623824
FORMULA=N/A
SPLASH=splash10-00di-0011100190-99e528232a68c3a86c03
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
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818.67139	48.0
819.51373	35.0
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830.04285	49.0
834.60919	46.0
844.5285	52.0
854.6452	50.0
869.55737	91.0
870.45825	51.0
870.58325	187.0
870.7002	31.0
871.34729	87.0
871.45142	54.0
871.53259	54.0
871.60797	233.0
871.74896	40.0
872.14648	124.0
872.63586	1140.0
872.71857	62.0
872.76807	97.0
873.0603	54.0
873.48602	46.0
873.60522	406.0
873.64783	374.0
874.08661	52.0
874.51013	39.0
874.56384	107.0
874.63086	152.0
875.57465	76.0
876.56409	86.0
876.95618	33.0
877.37189	33.0
877.71899	35.0
881.84326	37.0
882.16132	30.0
1076.29395	30.0
1233.71973	37.0
1243.84021	32.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009JLO
PEPMASS=875.0
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 439.6895) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009JLO
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JLO
SCANS=4151
ADDUCT=[M+H]+
EXACTMASS=873.9927
FORMULA=N/A
SPLASH=splash10-0006-0219000010-6cfce77a7c12d6a3a65f
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Waters
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
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50.00118	152.0
50.15598	21.0
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51.01987	25.0
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51.15203	29.0
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51.40239	18.0
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51.49669	32.0
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53.51207	29.8
53.51522	90.6
53.53352	18.0
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53.99455	25.0
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55.77752	20.0
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57.038	68.1
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57.29316	45.0
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57.49736	64.0
57.55231	33.0
57.60002	53.0
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57.8051	20.0
57.88718	18.0
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57.91109	22.0
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57.99942	75.0
58.00809	37.0
58.028	73.8
58.0375	19.0
58.05142	48.0
58.05807	25.0
58.1598	18.0
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58.21934	33.0
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58.34433	18.0
58.3505	26.0
58.35998	18.0
58.36889	19.0
58.43043	41.0
58.47589	18.0
58.53081	21.9
58.53449	17.1
58.63622	34.0
58.65465	18.0
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58.76086	19.0
58.7775	20.0
58.79221	32.0
58.87399	19.0
58.88029	21.0
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58.92064	36.0
58.9725	26.0
59.01337	5800.6
59.02895	36.0
59.06204	24.0
59.13001	21.0
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59.29611	19.0
59.55357	21.0
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59.60803	25.0
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59.96728	123.0
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60.01408	164.1
60.05798	21.0
60.12647	30.0
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60.5241	18.0
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286.99728	96.2
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287.0383	629.3
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349.20142	1585.9
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371.11639	532.0
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393.61523	76.6
393.63327	107.6
393.64902	21.8
393.67749	81.4
393.69086	114.7
393.70621	221.6
393.72351	123.7
393.73721	174.0
393.76337	491.6
393.78229	97.4
393.79654	162.5
393.81592	471.5
393.83765	238.2
393.86017	341.3
393.88022	252.1
393.89703	233.6
393.91412	272.0
393.93704	340.1
393.95737	492.8
393.98349	256.4
394.00003	258.3
394.0174	242.4
394.03427	272.8
394.05307	408.0
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394.10721	476.6
394.13312	460.7
394.14822	298.0
394.16165	374.3
394.17834	463.1
394.20993	654.8
394.23724	463.2
394.29559	24345.3
394.34314	281.1
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394.40082	87.8
394.41653	140.4
394.43658	24.0
394.45499	20.0
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394.48648	93.6
394.50034	52.3
394.52008	18.0
394.54178	52.8
394.55939	29.2
394.57349	22.0
394.5994	20.0
394.65012	39.2
394.66711	25.8
394.68225	50.1
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394.74908	39.0
394.77246	38.0
394.79483	49.8
394.80679	36.9
394.82733	96.4
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394.87115	135.0
394.89453	22.0
394.90936	105.8
394.92245	25.6
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395.02682	326.0
395.04865	179.7
395.06769	266.1
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395.14777	525.0
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395.17731	364.5
395.19537	936.3
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395.23315	785.7
395.25275	1625.9
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395.32166	600.7
395.34326	386.7
395.36743	923.4
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395.46582	235.9
395.4809	54.6
395.51843	70.9
395.53653	106.3
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395.57462	106.8
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395.61636	104.0
395.64783	128.5
395.66632	53.5
395.69226	25.0
395.71201	18.0
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395.74139	49.0
395.75659	52.4
395.76999	53.0
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395.87253	64.0
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397.45511	82.1
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398.47284	26.6
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398.96106	66.0
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399.04071	135.6
399.06454	72.2
399.09143	294.3
399.11954	628.3
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399.22244	669.1
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399.33954	296.0
399.36932	67.3
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399.69357	74.7
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399.73337	99.5
399.75345	34.0
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399.80276	81.1
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415.14294	187.0
415.15991	534.8
415.17328	393.6
415.20041	827.8
415.22513	1153.9
415.24268	823.6
415.26886	2039.3
415.30173	4982.8
415.34686	169.6
415.36264	203.2
415.38943	74.0
415.47318	38.0
415.50491	36.0
415.53622	21.0
415.57114	100.2
415.58987	30.0
415.61746	25.0
415.64627	18.0
415.73416	80.0
415.78055	24.0
415.81949	20.0
415.8721	22.0
415.91226	19.0
415.93771	135.0
415.96957	93.1
415.99057	121.7
416.02094	154.1
416.04065	202.6
416.06723	100.8
416.0842	97.9
416.10004	154.0
416.11716	241.1
416.15466	196.1
416.18021	152.9
416.21442	476.1
416.23917	480.4
416.25699	541.2
416.28088	765.6
416.30673	760.0
416.32745	173.8
416.34869	84.4
416.36777	123.9
416.39948	39.0
416.5087	57.0
416.57193	59.0
416.64081	26.0
416.66583	29.0
416.77759	35.0
416.89828	41.0
416.93109	51.1
416.95206	371.9
416.96887	390.6
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417.0145	143.3
417.04581	35.6
417.05951	58.3
417.08743	144.9
417.11368	658.3
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417.17313	775.3
417.21103	9019.2
417.25909	508.8
417.28711	335.3
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417.32074	166.4
417.3396	283.6
417.36517	110.5
417.38107	59.0
417.42538	38.0
417.46866	38.0
417.50992	33.0
417.6608	19.0
417.71371	21.0
417.79468	19.0
417.83563	46.0
417.86884	77.4
417.87744	33.7
417.95084	40.6
417.9668	44.0
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418.00101	61.0
418.03168	95.0
418.05478	112.0
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418.10425	245.9
418.12436	369.3
418.14124	261.4
418.16898	419.3
418.18951	532.6
418.20844	1472.7
418.23117	1341.5
418.26501	187.1
418.28271	191.5
418.29742	111.5
418.31046	104.5
418.3298	128.8
418.34647	273.0
418.36371	89.1
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418.41559	33.0
418.53281	43.0
418.57544	18.0
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418.79633	27.0
418.86057	36.0
418.883	18.0
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419.01089	55.3
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419.12354	240.8
419.15704	267.3
419.1781	551.5
419.21054	1116.0
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419.27225	227.5
419.28845	105.6
419.30148	97.1
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419.35278	150.1
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419.4118	166.3
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419.45059	26.0
419.51501	18.0
419.72092	31.0
419.90396	23.0
419.91858	38.0
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420.09537	82.1
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420.3187	261.6
420.34677	50.0
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443.03745	85.8
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443.56223	24.0
443.63806	88.0
443.66727	35.0
443.711	36.0
443.8551	22.0
443.87057	38.9
443.92538	68.0
443.96436	26.0
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473.52408	26.0
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503.08365	1233.7
503.11523	404.8
503.13882	196.3
503.15585	140.0
503.17612	213.0
503.19223	383.4
503.22052	458.3
503.23862	391.5
503.26019	718.1
503.28558	1408.9
503.31845	378.2
503.33749	385.5
503.36053	154.0
503.38354	154.6
503.41574	22.0
503.4339	39.0
503.46268	39.0
503.4996	147.0
503.52203	20.0
503.54562	42.0
503.62384	51.0
503.72565	29.0
503.76849	39.1
503.78671	24.0
503.80533	20.0
503.82623	28.0
503.8808	45.5
503.89792	30.0
503.92877	73.0
503.9653	307.7
503.98477	143.0
503.99875	60.5
504.02505	17.5
504.05685	177.6
504.07483	140.3
504.0921	93.2
504.10843	89.9
504.13065	199.1
504.16504	239.2
504.18286	226.7
504.20102	426.0
504.2345	1277.3
504.26395	268.8
504.28128	284.3
504.30237	269.7
504.32269	173.9
504.34732	273.7
504.37253	115.8
504.39157	92.0
504.41776	87.5
504.45306	20.0
504.48938	205.1
504.51224	73.0
504.56332	26.0
504.61414	22.0
504.63684	26.0
504.71246	36.0
504.85999	27.0
504.91382	24.0
504.95245	91.4
504.96756	49.4
504.9993	47.0
505.03021	217.7
505.06143	777.2
505.08691	181.2
505.13181	318.4
505.1499	282.4
505.17358	580.0
505.20493	1567.1
505.23663	389.0
505.26794	278.5
505.284	131.3
505.31354	454.4
505.34006	133.5
505.36081	270.2
505.37924	80.6
505.39688	62.2
505.41229	33.8
505.44852	47.0
505.48813	16.0
505.5029	39.0
505.57614	68.0
505.79236	61.0
505.89395	58.0
505.91254	18.0
505.95248	30.0
505.97827	34.0
505.99823	92.0
506.0184	178.5
506.04016	58.5
506.05936	126.4
506.07642	279.2
506.10471	317.8
506.12552	111.0
506.14044	207.2
506.15479	175.9
506.17493	176.8
506.19385	309.5
506.21399	507.2
506.25204	364.4
506.27768	281.0
506.30273	389.0
506.31952	151.0
506.35156	33.0
506.37485	169.0
506.40198	44.0
506.48358	78.9
506.58069	56.0
506.62158	22.0
506.75244	97.0
506.8765	20.0
506.93167	21.0
506.96387	94.0
506.98694	21.0
507.01343	102.8
507.03824	91.2
507.07422	64.1
507.0975	83.3
507.11255	44.0
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507.16382	166.2
507.17966	181.8
507.20041	804.8
507.22849	2024.3
507.25711	264.6
507.27753	122.6
507.30414	385.2
507.33691	402.4
507.36093	226.0
507.38806	201.6
507.42026	106.2
507.4501	46.0
507.48544	133.6
507.51746	133.4
507.55035	50.0
507.60379	19.0
507.64172	25.0
507.73672	20.0
507.78506	81.0
507.84705	18.0
507.9108	71.4
507.92404	30.8
507.97845	100.8
507.99472	78.6
508.00815	42.8
508.02686	26.0
508.06287	49.2
508.08466	217.5
508.11868	228.1
508.14685	39.9
508.18173	209.4
508.19662	330.4
508.21359	396.5
508.24011	507.4
508.26172	142.9
508.28265	280.0
508.30753	279.7
508.3367	311.4
508.36063	95.2
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508.40656	163.6
508.45312	113.0
508.46979	65.0
508.50604	66.0
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508.6622	66.0
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508.83142	24.0
508.92041	19.0
508.94241	82.0
508.99963	89.1
509.04605	185.0
509.06656	98.5
509.08484	46.7
509.10587	111.2
509.13519	273.8
509.14847	134.3
509.18311	641.3
509.21689	670.8
509.23938	581.3
509.26544	196.3
509.2901	467.3
509.31131	415.7
509.33423	283.9
509.35449	424.4
509.38791	171.0
509.42719	34.0
509.44864	114.0
509.48898	128.5
509.57797	110.0
509.78497	24.0
509.8414	46.0
509.8938	24.0
509.92239	21.0
509.94348	101.0
509.9671	24.0
509.99063	85.9
510.01001	126.9
510.03467	306.0
510.05832	90.2
510.07382	58.5
510.08908	78.5
510.10809	152.0
510.12814	255.8
510.15112	262.9
510.17365	62.2
510.1951	257.5
510.21796	123.0
510.23773	234.1
510.26575	308.7
510.29489	310.0
510.32739	235.2
510.35138	179.9
510.37262	100.0
510.38916	244.2
510.41653	127.0
510.43332	119.0
510.45862	24.0
510.49988	62.0
510.52823	25.0
510.60431	21.0
510.754	18.0
510.79871	19.0
511.00403	101.2
511.02127	269.4
511.04486	607.9
511.08411	108.6
511.12073	522.1
511.14551	300.8
511.1687	228.6
511.19504	635.7
511.2265	579.2
511.27133	187.4
511.29126	231.3
511.31372	452.6
511.34052	136.5
511.35556	126.3
511.37494	270.0
511.41406	212.5
511.44742	94.3
511.48746	88.0
511.6243	20.0
511.67838	24.0
511.70972	107.7
511.86942	56.0
511.88547	49.0
511.99796	25.0
512.03802	790.3
512.0744	144.5
512.09937	146.8
512.13092	84.4
512.14813	177.0
512.16125	99.4
512.19305	331.4
512.2196	239.7
512.26758	373.9
512.29413	375.4
512.31506	180.8
512.33917	31.0
512.35828	86.0
512.37714	76.6
512.39404	70.4
512.4137	70.6
512.45233	25.0
512.50189	58.0
512.53979	18.0
512.59644	60.0
512.68835	33.0
512.91626	25.0
512.93274	33.0
512.96722	20.0
512.98669	19.0
513.02789	84.4
513.0459	64.6
513.0708	113.1
513.09045	49.0
513.11975	109.4
513.1347	159.2
513.1524	183.3
513.17236	554.7
513.20831	904.4
513.23773	843.5
513.26801	1175.6
513.28973	1956.3
513.31573	2803.9
513.36334	423.4
513.38263	396.5
513.40784	118.2
513.43402	131.0
513.45325	20.0
513.47351	38.0
513.48962	120.0
513.59393	61.0
513.69403	18.0
513.77649	63.0
513.80707	62.0
513.83588	31.0
513.9115	39.0
513.94672	23.0
513.96576	43.0
513.98328	26.0
514.0307	54.0
514.06116	33.5
514.09949	60.0
514.11938	75.9
514.13605	157.0
514.15894	130.7
514.17798	297.5
514.20703	242.8
514.22028	238.1
514.25055	253.0
514.28241	806.7
514.31598	1017.3
514.34375	333.3
514.39697	165.4
514.41418	56.0
514.43634	69.0
514.4613	211.6
514.49194	86.0
514.73016	49.0
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514.81775	20.0
514.83856	77.1
514.89746	21.0
514.92682	36.0
514.98273	24.0
515.01288	73.0
515.03363	26.0
515.05206	48.0
515.08795	109.3
515.1051	157.5
515.13354	121.2
515.15546	320.5
515.1756	132.4
515.1955	329.5
515.22302	1280.1
515.26489	833.6
515.28894	780.6
515.3158	596.0
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515.35358	367.3
515.37152	162.3
515.39124	209.0
515.46863	113.0
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515.68353	50.0
515.84003	44.0
515.87213	44.0
516.01154	61.0
516.05402	180.6
516.08093	270.0
516.09961	352.1
516.13434	130.4
516.15063	133.6
516.17218	299.6
516.19159	164.1
516.22455	664.6
516.27618	643.9
516.33362	275.7
516.36621	120.2
516.38434	119.9
516.41986	72.0
516.45526	67.0
516.65674	18.9
516.66705	54.8
516.82812	20.0
516.85962	53.0
516.9295	71.0
516.94714	79.0
516.97284	630.9
517.00305	106.0
517.03284	31.0
517.06244	201.9
517.09613	292.6
517.11835	218.2
517.14081	77.4
517.16888	356.0
517.19012	277.8
517.21759	1506.6
517.25049	713.9
517.27222	370.7
517.29553	679.8
517.3222	400.3
517.34442	199.1
517.36377	224.7
517.39801	80.0
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517.4425	20.2
517.45789	42.0
517.48895	21.0
517.54785	21.0
517.5752	20.0
517.61127	29.0
517.64514	59.0
517.65881	41.0
517.72998	57.0
517.78168	37.0
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517.85901	29.0
517.89331	24.0
517.97192	47.0
518.0376	120.7
518.07123	74.7
518.09064	173.7
518.11841	67.3
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518.17096	247.7
518.2088	451.8
518.23236	767.2
518.25165	346.6
518.26831	390.1
518.28998	319.6
518.31616	304.3
518.35504	106.5
518.39722	183.5
518.41925	39.6
518.45544	47.0
518.54529	24.0
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518.59174	32.0
518.61273	40.0
518.78461	20.0
518.90204	26.0
518.93848	34.0
518.95355	19.0
518.99475	59.6
519.01007	161.5
519.03442	138.3
519.0611	122.0
519.09198	184.0
519.1214	258.3
519.13599	857.6
519.16193	1185.1
519.20807	380.0
519.23419	205.2
519.25714	281.8
519.2915	350.8
519.30457	134.1
519.33057	378.3
519.35974	218.1
519.37512	241.6
519.39575	30.0
519.4176	39.2
519.44568	61.3
519.46759	130.1
519.49487	36.0
519.51324	95.4
519.52625	24.1
519.59943	18.0
519.65222	18.0
519.68744	25.0
519.71045	55.0
519.7627	42.0
519.86646	24.0
519.89917	36.0
519.92004	19.0
519.9425	37.0
519.97449	70.0
519.99298	44.9
520.01324	98.1
520.07098	97.0
520.10284	72.4
520.13843	269.6
520.16058	724.9
520.19922	254.2
520.23834	125.2
520.2536	68.4
520.28351	321.4
520.3219	224.0
520.33826	366.2
520.36591	51.5
520.40082	53.0
520.43378	85.0
520.461	89.8
520.50415	19.0
520.60699	19.0
520.94202	34.0
520.97095	20.0
521.00342	22.1
521.04156	197.5
521.08197	91.3
521.10449	77.0
521.12238	257.4
521.14966	526.9
521.18561	456.9
521.21271	549.5
521.23352	304.4
521.25946	316.3
521.28601	213.0
521.30768	319.6
521.32129	400.8
521.33881	582.3
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521.40039	261.6
521.41815	92.7
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521.55103	20.0
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521.88654	24.0
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522.30151	253.5
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522.83948	26.0
522.935	62.1
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522.96899	50.4
522.99042	23.5
523.00873	107.0
523.04773	264.0
523.07385	19.0
523.1236	224.5
523.15631	224.0
523.17639	185.3
523.19702	333.6
523.21387	194.1
523.25348	638.1
523.28125	296.9
523.30182	266.0
523.32233	366.1
523.34967	313.9
523.37744	284.0
523.39215	98.6
523.42102	115.7
523.44232	121.5
523.46478	76.6
523.48706	104.0
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523.5387	46.0
523.66931	36.0
523.75018	49.2
523.76794	48.8
523.85046	23.0
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523.98743	22.0
524.02789	24.0
524.04816	58.0
524.06647	52.0
524.08575	44.2
524.12317	376.7
524.16522	294.6
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524.21729	226.9
524.24878	284.8
524.27258	338.4
524.29327	536.0
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524.33734	191.2
524.35474	214.4
524.37836	171.6
524.39575	154.8
524.41656	76.0
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524.48218	21.0
524.58337	77.0
524.70367	44.0
524.77289	94.0
524.89056	36.0
524.9281	27.0
524.97833	71.0
525.02032	29.0
525.04407	24.3
525.05658	47.6
525.08179	87.6
525.11145	143.1
525.12939	158.0
525.15814	300.3
525.19312	447.8
525.22345	282.6
525.24304	221.2
525.27551	280.3
525.29456	152.6
525.31812	313.9
525.34467	109.0
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525.38153	208.0
525.40076	166.0
525.41986	127.0
525.4361	87.2
525.48517	99.7
525.50818	24.0
525.64972	25.0
525.67957	80.0
525.71899	45.0
525.7677	33.0
525.79718	40.0
525.97162	47.0
525.98407	90.1
526.01715	112.0
526.03809	63.5
526.05927	107.6
526.08521	179.0
526.10773	131.9
526.13245	307.3
526.15228	115.9
526.17676	146.0
526.19501	338.1
526.23541	266.9
526.25421	176.4
526.27179	163.7
526.29492	162.7
526.31372	189.6
526.34094	230.1
526.37195	225.4
526.40143	145.7
526.42035	86.3
526.53137	25.0
526.65857	21.0
526.67151	20.0
526.7135	33.0
526.91681	57.0
526.93518	40.0
526.96906	21.4
526.98773	36.0
527.02234	25.0
527.04425	39.2
527.05658	28.7
527.0882	114.4
527.11426	327.8
527.14447	523.2
527.1698	195.0
527.19391	186.0
527.2182	288.4
527.23822	368.6
527.25519	183.7
527.27393	166.5
527.29999	432.4
527.32739	483.1
527.35516	467.1
527.37897	456.6
527.39624	372.7
527.41675	856.8
527.44629	542.5
527.46729	84.9
527.49207	37.0
527.51483	48.0
527.56647	18.0
527.76892	56.0
527.80493	54.1
527.82123	53.9
527.88995	99.4
527.90619	45.6
527.93634	85.0
527.96698	40.0
527.98853	21.0
528.01868	78.0
528.04181	86.6
528.05695	75.4
528.07428	121.0
528.09802	147.3
528.12341	323.0
528.16467	136.8
528.18536	97.2
528.20361	184.0
528.23212	658.4
528.27722	364.0
528.31177	177.6
528.34668	125.5
528.36279	89.1
528.38269	152.2
528.40094	365.5
528.41809	138.7
528.44788	159.0
528.48016	42.0
528.62164	69.0
528.7359	19.0
528.76398	59.0
528.78094	33.0
528.86554	22.0
528.8988	73.0
528.93054	21.0
528.95093	24.0
528.96393	25.0
528.99017	19.0
529.0321	147.0
529.06885	153.3
529.08917	98.4
529.11584	237.7
529.13434	212.6
529.15466	213.6
529.17462	176.6
529.1947	274.4
529.22394	785.4
529.24609	462.9
529.31531	24800.2
529.36969	169.9
529.38855	237.8
529.4278	302.8
529.46649	2185.1
529.50531	64.7
529.60492	30.6
529.6203	18.0
529.66827	20.0
529.82874	50.0
529.85468	79.0
529.89502	74.0
529.96222	77.0
529.9906	20.8
530.0061	84.8
530.04034	133.8
530.06207	595.2
530.08929	1632.2
530.11273	411.0
530.14008	98.9
530.15869	158.0
530.18982	140.0
530.21155	203.1
530.23151	239.6
530.24756	189.6
530.31641	8011.8
530.34039	1355.7
530.36157	195.3
530.39966	195.0
530.427	108.7
530.44904	366.9
530.46832	728.8
530.55127	24.0
530.76471	106.0
530.90344	25.0
530.95258	21.0
531.04572	53.0
531.08307	721.6
531.11273	193.7
531.13696	426.0
531.15802	260.4
531.20306	1646.7
531.23492	533.6
531.26465	356.4
531.28821	724.5
531.3139	1377.6
531.33813	457.3
531.3573	275.2
531.39191	161.3
531.41541	96.2
531.43073	67.0
531.45251	221.8
531.47729	399.0
531.5105	54.0
531.58826	38.0
531.63745	26.0
531.65979	31.0
531.70953	76.0
531.72913	43.0
531.74475	31.0
531.81897	54.4
531.87842	19.0
531.90552	26.2
531.92462	20.0
531.97559	34.0
532.04645	189.5
532.07251	133.3
532.09967	128.5
532.12213	103.9
532.14166	226.8
532.16333	189.3
532.19788	506.1
532.2251	168.7
532.26935	183.5
532.2923	293.6
532.31494	183.0
532.34406	556.3
532.36517	245.3
532.39117	76.0
532.41089	140.7
532.4621	2575.5
532.48395	2459.5
532.55731	18.0
532.6145	28.0
532.64215	25.0
532.69464	23.0
532.78217	80.0
532.81036	29.0
532.85809	31.0
532.89008	48.0
532.94519	18.0
532.9588	24.0
532.97491	41.4
533.03448	46.0
533.08459	217.0
533.11035	195.5
533.13812	145.2
533.15741	465.7
533.19202	865.8
533.23438	432.9
533.25757	183.9
533.28601	440.7
533.31409	434.4
533.35126	292.1
533.38666	224.9
533.40955	148.1
533.43341	316.7
533.45685	816.3
533.48254	1265.4
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533.78595	32.0
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534.05304	63.0
534.08325	81.3
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534.17175	385.9
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534.22791	388.3
534.25604	309.7
534.28302	165.2
534.31122	146.1
534.35272	176.5
534.36865	90.5
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534.43817	79.3
534.45947	110.3
534.48578	160.8
534.50818	83.3
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534.66528	49.0
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534.88116	38.0
534.93756	95.5
534.99408	60.9
535.02856	30.0
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535.19049	375.1
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535.25555	102.1
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535.31042	237.9
535.32385	211.9
535.36536	786.2
535.39227	379.0
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535.43506	246.9
535.46002	113.9
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535.51343	167.4
535.52893	112.6
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535.60535	33.0
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535.88837	40.0
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536.08203	43.8
536.10327	18.0
536.13922	188.0
536.15948	223.3
536.198	907.2
536.22406	360.6
536.25623	247.6
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536.33319	68.4
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536.44971	87.8
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536.90051	18.0
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536.99219	77.1
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537.21698	1694.9
537.24011	1123.2
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537.87958	26.0
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538.0	88.1
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538.49298	58.1
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538.65222	85.0
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538.78906	34.0
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538.96979	68.0
538.99969	72.6
539.01538	26.0
539.03668	46.1
539.05457	125.6
539.07172	106.4
539.08789	68.1
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539.15546	135.2
539.18018	370.7
539.20605	565.4
539.23755	779.0
539.26746	255.0
539.28601	277.3
539.30652	158.9
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539.35431	154.1
539.37024	178.2
539.40576	105.4
539.42834	128.3
539.44385	164.3
539.47412	58.0
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539.77325	26.0
539.79138	32.0
539.80371	24.6
539.86005	25.0
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539.96521	40.0
540.03516	25.5
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540.43457	87.0
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540.90649	33.0
540.95941	72.0
540.98083	31.0
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541.76031	61.0
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541.9162	18.0
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542.01648	68.0
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542.27295	59.4
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563.59497	39.0
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563.84009	28.0
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564.01263	104.0
564.06592	61.6
564.09576	66.5
564.12708	22.0
564.14349	78.8
564.16327	85.7
564.1925	293.1
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564.24829	453.1
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564.31152	216.3
564.33197	163.3
564.35309	123.9
564.37103	87.9
564.40082	59.0
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564.55048	69.5
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567.18109	1109.7
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596.08496	103.9
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629.27594	193.5
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629.33887	199.1
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662.53241	57.0
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695.42627	225.2
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728.66644	54.1
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728.7486	25.0
728.90393	51.0
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728.95892	56.0
729.01819	94.0
729.07343	20.0
729.17816	152.0
729.2345	223.0
729.26276	122.2
729.28522	119.3
729.30438	68.0
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729.37872	628.0
729.41052	274.9
729.44202	441.5
729.48627	541.0
729.52197	223.9
729.55017	277.7
729.57343	60.9
729.63141	18.0
729.65521	59.4
729.68427	85.0
729.78467	39.0
729.82007	41.0
729.96588	96.0
730.06238	53.0
730.09259	30.0
730.14008	124.0
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730.19843	47.0
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730.25885	176.0
730.29474	273.0
730.3324	179.0
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730.41656	184.7
730.44928	230.3
730.46936	227.3
730.49316	210.3
730.52411	176.8
730.5434	179.3
730.56519	186.1
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730.77966	55.0
730.81628	18.0
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730.9751	19.0
730.99951	39.0
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732.02045	48.0
732.04486	51.1
732.17078	303.0
732.20245	72.0
732.23834	92.0
732.2793	18.0
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732.88306	24.0
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735.05231	68.2
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735.57275	153.2
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735.86011	21.0
735.92346	40.0
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737.41498	323.1
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737.50751	97.5
737.53729	54.8
737.55817	227.7
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737.65625	84.2
737.68268	52.7
737.70691	63.0
737.76172	30.0
737.96906	24.0
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740.0213	19.0
740.07941	40.0
740.11053	22.0
740.16589	126.0
740.19916	63.3
740.21448	53.0
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740.26129	62.3
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740.40662	499.8
740.44611	2589.6
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740.56006	318.4
740.58044	166.8
740.61627	18.0
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740.95087	18.0
740.99585	26.0
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755.43439	786.7
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756.39789	476.2
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762.04956	27.0
762.07922	91.6
762.10608	53.5
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762.18829	34.0
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797.12433	78.3
797.16718	59.0
797.20923	110.9
797.24829	191.4
797.28284	275.4
797.34052	954.3
797.41382	327.1
797.44641	324.4
797.47443	184.9
797.51727	465.9
797.54376	368.9
797.62408	235.2
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797.82043	24.0
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798.02881	27.0
798.11469	61.9
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798.33032	141.6
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798.42908	81.5
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798.61951	204.0
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798.73016	65.4
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830.93036	36.3
830.96417	83.2
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831.11261	21.0
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867.24219	62.0
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940.09503	28.0
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940.15515	56.0
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940.50775	105.5
940.54321	221.3
940.59882	56.8
940.63544	179.8
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940.72961	100.4
940.79889	19.0
940.83887	21.0
940.86725	61.0
940.98267	20.0
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943.0191	47.7
943.06616	100.7
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980.71228	190.5
980.74652	83.4
981.04657	23.0
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981.26923	122.3
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981.36072	184.9
981.38867	146.0
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981.4826	204.5
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987.20099	131.5
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988.32361	86.3
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988.69556	77.1
988.74481	60.1
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990.92627	67.0
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1139.78772	114.5
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1310.8291	52.9
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1357.56287	25.0
1357.60474	86.0
1357.67029	66.6
1357.72913	244.0
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1357.86292	774.3
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1697.63025	24.0
1697.68652	90.0
1697.81653	33.0
1697.84766	117.7
1697.89673	24.0
1697.96082	26.0
1698.04126	43.0
1698.10071	40.0
1698.14087	19.0
1698.38037	18.0
1698.41528	35.8
1698.47876	124.0
1698.5575	52.4
1698.59644	60.0
1698.67969	59.0
1698.76953	22.0
1698.84412	49.0
1698.92224	28.0
1698.9939	22.0
1699.03479	20.0
1699.06641	22.0
1699.17786	25.0
1699.25073	66.0
1699.49683	24.0
1699.60754	18.0
1699.66101	23.0
1699.75256	26.0
1699.79224	26.0
1699.83862	41.0
1699.95288	24.0
1700.03882	66.0
1700.13098	126.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009JLP
PEPMASS=875.0
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 439.6895) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009JLP
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JLP
SCANS=4152
ADDUCT=[M+H]+
EXACTMASS=873.9927
FORMULA=N/A
SPLASH=splash10-0006-0119200010-240bb6ce9f60c46b1f9e
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Waters
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
49.9476	53.0
50.00234	147.9
50.08184	24.0
50.1005	55.0
50.12332	22.9
50.12708	42.1
50.15462	18.0
50.19043	18.0
50.21647	26.0
50.23929	21.0
50.24918	25.0
50.27418	19.0
50.32286	53.0
50.34925	18.0
50.38392	24.0
50.38998	18.0
50.42923	66.0
50.46193	81.0
50.51222	24.0
50.51756	45.0
50.56689	24.0
50.60198	36.0
50.64737	22.0
50.67613	22.0
50.69995	30.0
50.73965	18.0
50.75658	51.0
50.79512	18.0
50.82921	21.0
50.85991	21.0
50.88483	59.0
50.92039	20.0
50.93518	24.0
50.97102	21.0
51.00816	40.0
51.01809	47.0
51.02925	20.0
51.12463	53.0
51.14375	19.0
51.15207	18.0
51.15915	32.0
51.19975	20.0
51.21872	27.0
51.24179	32.0
51.24726	20.0
51.2601	49.0
51.27863	21.0
51.29937	31.0
51.35155	18.0
51.35501	19.0
51.3732	32.0
51.39498	45.0
51.40237	29.0
51.41127	18.0
51.42501	18.0
51.45046	26.0
51.46663	19.0
51.52005	18.0
51.54088	20.0
51.55988	20.0
51.61422	18.0
51.63809	33.0
51.69029	19.0
51.70206	21.0
51.73755	30.0
51.78972	56.5
51.79258	47.4
51.82058	47.0
51.83789	49.0
51.84423	25.0
51.8566	25.0
51.88151	18.0
51.90782	28.0
51.92716	71.0
51.93762	52.0
51.96055	40.0
51.99649	22.0
52.01701	73.4
52.07218	49.0
52.0977	21.0
52.10213	27.0
52.1163	20.0
52.13517	21.0
52.17807	24.0
52.19505	20.0
52.33796	15.9
52.34192	83.5
52.38113	20.0
52.38928	45.0
52.44095	26.0
52.45426	23.0
52.47598	21.0
52.49332	22.0
52.50092	45.0
52.52618	31.0
52.59252	20.0
52.59729	20.0
52.72844	24.0
52.77843	37.0
52.79808	19.0
52.80969	20.0
52.82833	24.0
52.84452	25.0
52.85744	24.0
52.88119	20.0
52.93096	25.0
52.94903	21.0
53.02053	22.0
53.03116	25.0
53.03736	55.0
53.04987	32.9
53.05413	20.0
53.0676	25.0
53.10221	19.0
53.14178	24.0
53.17243	19.0
53.19203	38.0
53.22145	20.0
53.24709	83.0
53.27308	43.0
53.29144	26.0
53.30948	21.0
53.35166	47.0
53.36882	18.0
53.37677	42.0
53.39892	62.0
53.46809	31.0
53.47991	36.0
53.54449	60.8
53.54897	34.0
53.57559	33.0
53.60879	30.0
53.638	38.0
53.64158	57.0
53.68802	22.0
53.69412	21.0
53.71177	44.0
53.71738	25.0
53.8018	18.0
53.82582	22.0
53.86363	22.0
53.88717	89.0
53.89411	22.0
53.97526	18.0
54.00789	19.0
54.08801	25.0
54.12994	23.0
54.13835	45.0
54.18359	20.0
54.24236	22.0
54.281	28.0
54.30592	18.0
54.31944	35.0
54.388	38.0
54.39831	58.0
54.41977	27.0
54.4796	20.0
54.62954	18.0
54.63876	31.0
54.67065	27.0
54.68608	36.0
54.69315	18.0
54.73483	28.0
54.75953	41.8
54.76181	20.7
54.76965	24.0
54.77612	25.0
54.79777	21.0
54.84025	21.0
54.8685	42.0
54.87434	31.0
54.92878	26.0
54.97031	24.0
55.01881	255.0
55.08834	19.0
55.09365	40.0
55.12995	21.0
55.13653	18.0
55.18218	18.0
55.1854	26.9
55.22654	25.0
55.23024	58.7
55.23751	21.0
55.29477	62.0
55.34042	36.0
55.38073	19.0
55.38801	44.0
55.50074	21.0
55.50777	29.0
55.54992	82.2
55.55801	56.0
55.56844	18.0
55.57666	79.0
55.59286	33.0
55.60105	18.0
55.74364	28.0
55.75418	24.0
55.83525	28.0
55.85412	20.0
55.86291	45.0
55.87909	65.0
55.97824	25.0
56.00103	18.0
56.08691	129.0
56.10276	21.0
56.14465	30.0
56.20562	24.0
56.22798	22.0
56.27737	27.0
56.34409	61.0
56.36267	28.0
56.40552	27.0
56.44244	87.0
56.48651	31.0
56.49607	37.0
56.56186	58.0
56.61119	40.0
56.62497	36.0
56.64891	22.0
56.68247	24.0
56.70599	21.0
56.72449	19.0
56.74523	48.0
56.75694	23.0
56.90365	19.0
56.91243	18.0
56.92188	20.0
56.94316	22.0
57.01447	18.0
57.03385	632.0
57.19824	27.0
57.24235	49.0
57.26065	26.0
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57.28569	24.0
57.29516	32.0
57.32901	35.0
57.37604	20.0
57.41435	30.0
57.42521	21.0
57.49357	29.0
57.5084	33.0
57.5836	61.0
57.62576	45.0
57.64257	68.9
57.65515	20.0
57.67754	33.0
57.7149	27.0
57.78263	88.0
57.79161	26.0
57.81552	47.0
57.82888	35.0
57.88023	29.0
57.92025	25.0
57.92406	47.0
57.96817	38.0
57.97688	192.0
58.01562	36.0
58.02902	310.0
58.03678	24.0
58.06512	18.0
58.11319	45.0
58.15468	23.0
58.17115	33.0
58.1868	22.0
58.25316	19.0
58.32356	22.0
58.42318	59.0
58.4365	28.0
58.48927	60.0
58.51021	41.0
58.52137	38.0
58.59299	19.0
58.60326	56.0
58.66205	37.0
58.68404	19.0
58.70128	19.0
58.72995	26.0
58.78293	39.0
58.88826	18.0
58.97016	36.0
58.97526	37.5
58.99648	20.0
59.01325	5985.3
59.02164	200.3
59.10429	26.0
59.12697	21.0
59.13926	30.0
59.15034	61.0
59.31419	20.0
59.35204	20.0
59.37435	58.0
59.47834	50.0
59.48083	21.9
59.55758	20.0
59.56494	39.0
59.60821	20.0
59.63373	37.0
59.69477	30.0
59.71501	23.0
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59.75143	21.0
59.76238	40.0
59.77092	41.0
59.78764	28.0
59.8027	18.0
59.83764	40.2
59.84576	49.1
59.86669	107.0
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59.96734	102.0
59.98404	23.0
60.01177	25.4
60.01735	177.9
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60.64541	18.0
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60.73159	43.0
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61.88736	44.0
61.92136	37.0
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61.98729	1115.3
61.99767	179.1
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65.00889	1114.1
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345.41916	101.1
345.43378	169.5
345.46634	31945.7
345.50891	184.0
345.52344	160.7
345.53345	354.7
345.55634	225.1
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345.58466	439.5
345.61356	1146.1
345.64395	96.0
345.65576	119.8
345.67624	191.2
345.70279	385.4
345.72116	363.8
345.74777	122.0
345.76349	198.3
345.79742	383.1
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345.87524	113.7
345.89655	124.0
345.91806	38.6
345.92969	73.2
345.95517	93.2
345.96704	139.8
345.9924	39.0
346.00385	56.9
346.02377	216.9
346.03552	143.5
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346.159	360.5
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346.19891	973.2
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347.76196	72.5
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349.30078	18748.9
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349.48456	17.4
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363.70752	41.8
363.72113	61.0
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363.7612	81.3
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363.9314	125.7
363.95432	20.0
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364.01474	156.7
364.03345	218.6
364.056	404.8
364.08972	173.6
364.10178	281.1
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364.17334	119.1
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364.21353	123.1
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364.33673	23.3
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364.43887	53.2
364.49707	83.0
364.51312	58.0
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364.54056	47.1
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364.60333	76.7
364.61823	24.0
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364.66721	89.2
364.68149	56.5
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366.70294	73.3
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383.02161	149.4
383.03897	147.9
383.05893	176.1
383.07608	268.8
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383.10474	406.3
383.12515	357.3
383.13986	828.8
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383.23566	1072.2
383.2706	360.4
383.3038	252.0
383.32471	413.1
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383.39777	89.6
383.42798	98.6
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383.46014	63.8
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383.52344	107.5
383.54858	19.0
383.57199	65.3
383.59683	19.0
383.62781	90.0
383.65225	148.0
383.70782	18.0
383.7395	73.1
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383.81403	24.0
383.87573	101.0
383.90292	47.3
383.91968	90.0
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384.03455	184.9
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384.069	312.1
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384.2179	212.3
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384.72702	79.2
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384.77917	68.0
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384.93954	283.0
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386.89703	26.0
386.9082	52.6
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388.55899	44.0
388.58035	58.0
388.60184	99.0
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388.655	27.0
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388.69998	78.5
388.71558	174.7
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388.76263	45.2
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388.88507	58.1
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389.0231	281.8
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389.50101	222.3
389.52731	38.0
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389.55695	90.5
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389.62061	80.3
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389.68402	51.7
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401.83994	75.0
401.86783	19.0
401.8909	41.0
401.90912	101.0
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401.95767	87.2
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402.03625	93.0
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402.20355	651.0
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402.25278	229.1
402.27225	238.9
402.29181	127.1
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402.31879	69.2
402.33255	78.3
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402.367	63.0
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402.72794	49.0
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402.78647	20.0
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402.85022	23.0
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402.93405	103.4
402.96207	24.6
402.97647	74.4
403.00125	65.0
403.02658	155.1
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403.07513	317.5
403.09314	250.0
403.11194	346.2
403.12924	206.8
403.14868	313.1
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403.1817	959.2
403.20163	1414.6
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403.26392	450.9
403.29663	216.3
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403.44403	75.6
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403.81763	98.9
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404.022	84.3
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404.07285	161.0
404.08966	320.1
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404.13739	418.5
404.16275	372.7
404.18848	476.9
404.2114	612.5
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404.38074	100.4
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404.45593	38.1
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404.61011	114.0
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404.77435	61.0
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404.85794	57.8
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406.71188	87.8
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406.88791	50.8
406.90698	19.0
406.93158	98.0
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406.99548	202.2
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407.03711	85.6
407.06796	135.4
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407.1123	251.2
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407.15421	160.0
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407.23526	346.7
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407.4953	22.0
407.51804	50.7
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407.75882	26.0
407.78995	42.6
407.80249	23.4
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407.85602	40.0
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407.89301	41.2
407.95618	27.0
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407.99103	61.0
408.00797	106.1
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408.0415	40.7
408.06256	186.9
408.09604	474.7
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408.13361	338.5
408.15094	194.9
408.17038	355.2
408.20047	561.1
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408.25061	86.6
408.28375	417.9
408.31137	177.0
408.33511	44.0
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408.36871	85.3
408.3851	269.8
408.42169	78.6
408.43869	39.0
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408.49973	19.6
408.53949	64.0
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408.62729	48.0
408.67688	58.6
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408.70721	135.0
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408.76505	77.5
408.78201	117.9
408.80307	55.3
408.83829	104.0
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408.96381	19.0
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408.99734	78.2
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409.61673	53.4
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410.04221	80.0
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410.09344	434.7
410.12076	341.9
410.14771	81.6
410.16901	473.9
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410.29428	203.4
410.31128	266.8
410.33002	282.5
410.38461	242.2
410.40244	104.3
410.41602	83.7
410.44934	20.0
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410.61517	34.0
410.63202	20.0
410.64682	66.6
410.68396	71.0
410.74335	42.0
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410.89447	63.8
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410.98813	54.0
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411.03442	158.5
411.05646	316.9
411.07751	448.9
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411.11694	512.3
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411.21573	1005.1
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411.29071	237.5
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411.34976	268.9
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411.77371	36.9
411.78696	43.1
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415.29758	7224.6
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415.92062	67.7
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415.99203	1182.6
416.02512	1128.1
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416.07993	188.1
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416.52466	52.6
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423.93225	19.0
423.96683	80.6
423.9913	19.0
424.01721	22.0
424.03259	52.1
424.04196	23.0
424.06186	84.8
424.07867	148.0
424.09729	229.8
424.12494	138.6
424.15527	460.5
424.17795	303.8
424.20065	330.8
424.22885	149.8
424.2489	122.6
424.2652	48.2
424.28677	19.0
424.32062	471.6
424.34167	173.7
424.36081	330.3
424.38538	69.6
424.40082	132.7
424.41565	72.5
424.43527	68.0
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424.62677	24.0
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424.88593	75.0
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425.08392	180.2
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430.99017	638.5
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431.30182	575.6
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431.93402	125.0
432.01984	16574.8
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448.98221	510.3
449.00543	1029.4
449.02579	1317.7
449.06403	6610.4
449.10358	9675.8
449.1488	3516050.0
449.2012	1407.4
449.25705	32213.2
449.32224	2532.9
449.36206	122853.8
449.41724	7507.4
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449.45975	13294.1
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449.59628	1432.3
449.64297	27278.2
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449.72992	314.7
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449.76746	121.2
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449.84015	212.2
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449.90829	55.0
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450.00366	48.5
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450.07892	1513.2
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450.15271	769442.0
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472.78546	32.0
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473.28888	29484.3
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500.49402	114.8
500.53693	26.0
500.56152	113.0
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500.70889	24.0
500.73215	25.0
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500.89471	85.8
500.94623	24.0
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501.05325	6543.9
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529.67926	35.0
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529.75598	63.0
529.78394	30.0
529.90979	50.0
529.93256	47.0
530.00812	90.0
530.02643	227.7
530.05499	490.9
530.08356	868.2
530.1076	204.5
530.13153	193.2
530.16095	320.9
530.19489	630.7
530.2179	345.8
530.25269	154.2
530.29285	1690.3
530.32147	3433.2
530.362	125.5
530.38123	53.0
530.42517	79.5
530.46045	230.6
530.48273	73.9
530.53394	40.0
530.55511	18.0
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530.72681	19.0
530.85522	153.0
530.8877	59.0
530.96033	187.7
530.98511	278.3
531.06409	28261.1
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532.01746	371.2
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535.0343	98.0
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535.26611	82.5
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535.38477	300.0
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538.24182	253.1
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538.28009	92.7
538.30902	256.5
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538.38605	51.1
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538.91272	66.6
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539.04279	189.3
539.06799	65.8
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558.86432	31.0
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558.92676	71.0
558.94501	90.7
558.99823	80.0
559.03998	92.3
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559.09845	1035.8
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559.18964	391.7
559.21692	354.7
559.25067	439.1
559.28357	380.5
559.30396	364.9
559.32336	460.5
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559.43994	71.7
559.47498	82.9
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559.95953	51.0
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561.00854	66.3
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588.39532	141.2
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588.45807	57.0
588.47906	37.0
588.50171	52.0
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620.43073	150.1
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653.09821	47.0
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655.44495	1084.3
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685.57507	49.9
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685.61926	67.5
685.69592	71.0
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686.19574	262.3
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720.97906	74.0
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751.40381	971.5
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753.09607	88.0
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753.16333	59.0
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753.26398	183.0
753.3172	263.0
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753.38013	118.3
753.40698	484.1
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753.48065	3799.8
753.52228	531.8
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753.698	90.3
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753.85535	54.0
753.89563	90.0
754.04199	44.0
754.10193	113.4
754.14655	233.0
754.19525	307.0
754.22455	126.0
754.28815	261.1
754.32068	222.7
754.35901	262.2
754.39319	231.6
754.41724	285.9
754.43457	519.0
754.45868	378.3
754.49597	1809.5
754.5697	51.6
754.61163	156.4
754.67889	113.0
754.70532	57.0
754.75317	107.0
754.80902	82.0
754.89716	24.0
754.95337	18.0
754.98657	33.0
755.00867	27.0
755.06311	78.0
755.08386	57.7
755.12024	111.0
755.16949	157.0
755.22632	94.2
755.26093	94.3
755.28113	106.6
755.29883	91.1
755.32385	106.5
755.35077	130.9
755.37317	143.2
755.42102	509.8
755.44562	1016.5
755.4884	489.4
755.5199	261.2
755.54468	314.6
755.57465	142.6
755.60297	63.8
755.64062	51.0
755.67828	146.0
755.72845	19.0
755.77173	40.9
755.7984	74.1
755.9549	90.0
756.00769	47.0
756.05347	18.0
756.08356	33.0
756.11328	53.0
756.13715	50.0
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756.19482	78.0
756.23016	19.0
756.26575	44.0
756.30554	151.4
756.33386	221.6
756.37872	257.1
756.45209	377.4
756.47308	273.7
756.5033	142.0
756.52173	100.1
756.55072	127.0
756.57959	65.7
756.60028	41.7
756.62842	62.8
756.6499	66.1
756.70776	92.0
756.80969	82.0
756.86566	48.0
756.91901	92.0
756.9386	90.0
756.95703	71.4
757.02521	135.1
757.08453	118.3
757.12079	87.0
757.16595	187.1
757.19244	108.7
757.21167	67.0
757.24982	113.0
757.26489	83.5
757.30249	127.0
757.33014	231.5
757.3587	179.1
757.39832	190.7
757.42346	413.2
757.48474	682.1
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757.81104	43.0
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757.92523	18.0
758.09076	23.0
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758.13867	64.0
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758.20685	56.6
758.23212	89.0
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758.32574	50.0
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760.31006	181.3
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761.46191	311.4
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761.54333	125.8
761.58313	86.3
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761.62994	116.0
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761.83246	28.0
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763.95758	21.0
763.99194	63.0
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765.41394	216.2
765.43365	105.6
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767.12384	40.9
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767.44366	82.5
767.47223	300.1
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789.73938	71.0
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790.00104	18.0
790.1236	141.0
790.15051	44.0
790.18951	441.0
790.23279	650.2
790.28888	357.8
790.34131	254.7
790.36987	144.3
790.39539	90.4
790.40845	53.8
790.44238	111.4
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790.52826	349.6
790.55951	1169.7
790.59967	2591.0
790.69	76.6
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790.76111	30.0
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790.94073	42.9
790.9729	162.6
791.01923	120.0
791.06842	293.8
791.09003	176.2
791.12421	159.1
791.14618	259.9
791.19189	279.6
791.21478	405.7
791.24133	242.1
791.28864	682.7
791.33838	688.1
791.38861	167.9
791.43036	59.6
791.45532	204.5
791.48511	452.2
791.52209	105.3
791.55402	361.8
791.59796	711.9
791.68756	68.0
791.71564	40.0
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791.8028	121.0
791.83289	92.0
791.87561	18.0
791.91437	27.9
791.92627	63.1
791.96875	40.0
791.99969	72.9
792.01654	106.9
792.06989	88.4
792.09167	212.1
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792.17419	352.7
792.20758	351.0
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792.3042	280.3
792.35138	41.0
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792.50854	366.9
792.54596	235.3
792.57599	166.4
792.60297	309.6
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792.66528	90.6
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792.92139	18.0
792.96234	33.0
792.9823	59.0
793.0224	148.0
793.06903	37.0
793.10028	23.0
793.14453	138.0
793.19141	196.1
793.22961	246.9
793.29047	175.3
793.33667	191.2
793.37317	161.6
793.42004	124.6
793.46204	476.9
793.5011	246.6
793.53174	139.5
793.58917	134.6
793.61487	66.1
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793.69275	81.0
793.7265	65.0
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794.25909	196.1
794.28363	122.1
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794.44373	72.0
794.47723	110.0
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794.56787	49.0
794.5918	80.0
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794.67822	180.9
794.70441	23.6
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794.85864	187.3
794.93268	21.0
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795.13257	111.1
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795.20166	73.9
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795.49188	98.4
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795.6507	64.5
795.67334	79.6
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795.73419	53.0
795.76355	38.0
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796.03583	62.0
796.07867	27.0
796.1087	22.0
796.15692	86.0
796.19122	58.0
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796.24426	92.8
796.29333	170.0
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796.41205	70.0
796.48883	286.3
796.52979	252.2
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796.60284	23.5
796.63953	21.0
796.68903	59.0
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796.95203	72.0
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797.07672	172.0
797.11212	113.3
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797.3327	1875.2
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798.21625	211.2
798.25818	174.4
798.30646	694.1
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798.40405	86.6
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798.97955	18.0
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800.11292	44.5
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800.28638	241.0
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804.53217	786.7
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822.87177	60.0
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856.70483	65.0
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856.8985	84.0
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895.56427	112.4
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896.06323	61.0
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896.21478	74.0
896.24799	58.0
896.29083	236.1
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896.36121	558.7
896.39966	514.1
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896.50635	93.6
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896.61029	144.1
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930.11267	22.0
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930.62213	66.9
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930.96558	56.0
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932.39984	150.2
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937.08691	48.0
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1314.65662	56.5
1314.74609	187.8
1314.79797	268.5
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1314.92151	39.0
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1315.5072	53.5
1315.56494	48.0
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1315.66272	73.0
1315.72876	115.5
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1329.76184	211.9
1329.80737	81.5
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1363.0708	100.0
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1696.23999	47.1
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1696.71631	39.0
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1696.94702	79.5
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1697.55225	67.9
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1697.97229	131.4
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1698.32544	51.0
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1698.63354	46.5
1698.70569	82.0
1698.76367	62.0
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1699.03491	55.0
1699.09827	23.0
1699.31873	25.0
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1699.65588	135.0
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1699.7915	28.0
1699.83374	61.3
1699.91174	21.0
1699.99597	51.0
1700.05139	46.0
1700.08777	56.0
1700.14893	39.0
1700.23206	35.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009JLQ
PEPMASS=875.0
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 439.6895) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009JLQ
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JLQ
SCANS=4153
ADDUCT=[M+H]+
EXACTMASS=873.9927
FORMULA=N/A
SPLASH=splash10-000x-0429110000-bb2c17b9cfa8a56ac9e0
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Waters
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
50.0023	132.0
50.02183	62.0
50.20438	19.0
50.22563	57.0
50.24501	19.0
50.29849	25.0
50.37654	24.0
50.39377	18.0
50.46315	19.0
50.51118	20.0
50.59421	23.0
50.64466	26.0
50.66682	49.0
50.67147	26.0
50.7471	30.0
50.76049	19.0
50.82857	31.0
50.90146	24.0
50.9607	20.0
51.01024	32.0
51.13882	23.0
51.21747	18.0
51.25729	24.0
51.30131	35.2
51.30445	79.9
51.328	27.0
51.33828	40.0
51.35951	28.0
51.38647	24.0
51.4027	24.0
51.59921	20.0
51.69339	22.0
51.71674	37.0
51.82217	20.0
51.85081	44.0
51.86438	42.0
51.94098	23.0
51.96329	88.7
51.966	28.3
52.0001	53.0
52.02023	33.0
52.02746	24.0
52.10076	27.0
52.16122	23.0
52.29496	21.0
52.37238	29.0
52.46996	21.0
52.48014	25.0
52.50957	19.0
52.53075	37.0
52.58634	29.0
52.61054	19.0
52.71959	21.0
52.78743	38.0
52.81563	50.0
52.86302	18.0
52.87162	25.0
53.00216	24.0
53.05356	28.0
53.07486	34.0
53.20082	30.0
53.31088	18.0
53.43064	18.0
53.47009	19.0
53.60252	18.0
53.60672	23.8
53.68654	18.0
53.76414	21.0
53.93154	26.0
53.98188	25.0
53.99223	21.0
54.07961	39.0
54.08762	29.0
54.09967	27.0
54.15545	23.0
54.29086	37.0
54.35518	24.0
54.3693	18.0
54.48346	25.0
54.53804	30.0
54.57347	23.0
54.63025	20.0
54.89528	29.0
54.93306	22.0
54.94878	20.0
54.97124	40.0
55.01643	30.0
55.025	98.5
55.28412	21.0
55.32028	42.0
55.38155	20.0
55.413	25.0
55.45184	21.0
55.54191	45.0
55.5498	56.0
55.57649	24.0
55.58809	26.0
55.59277	24.0
55.67074	21.0
55.7625	19.0
55.93188	31.0
55.97927	30.0
56.01284	57.0
56.09762	29.0
56.14198	54.0
56.16459	18.0
56.2068	35.0
56.25112	33.0
56.34279	72.0
56.35978	21.0
56.43618	30.0
56.54401	19.0
56.59241	22.0
56.64661	22.0
56.65529	25.0
56.67938	37.0
56.70024	18.0
56.76434	22.0
57.03296	89.0
57.03806	144.7
57.06908	47.0
57.13413	34.0
57.17098	47.0
57.23166	56.0
57.47847	18.0
57.51873	50.6
57.52325	41.0
57.61991	31.0
57.66498	23.0
57.68678	19.0
57.76672	18.0
57.7853	26.0
57.88888	24.0
57.97504	144.0
58.03186	179.0
58.06716	27.0
58.10202	38.0
58.15926	19.0
58.16909	114.0
58.23767	39.0
58.24203	24.9
58.24569	30.0
58.24997	19.0
58.3122	20.0
58.42233	22.0
58.65778	34.0
58.68457	20.0
58.70511	20.0
58.73952	22.0
58.74517	19.0
58.78232	18.0
58.8638	24.0
58.91486	21.0
59.01309	5750.9
59.02647	71.6
59.06073	27.0
59.15105	19.0
59.181	23.0
59.2346	20.0
59.32655	151.0
59.3592	23.0
59.37816	25.0
59.47171	40.0
59.54523	36.0
59.58792	24.0
59.59308	21.0
59.69107	32.0
59.72877	51.0
59.76815	20.0
59.79575	31.0
59.88372	38.0
59.89188	27.0
59.91889	33.0
59.93174	20.0
59.96442	156.6
60.00535	20.0
60.01406	123.0
60.03237	34.0
60.07438	18.0
60.11103	31.0
60.12699	25.0
60.24334	19.0
60.25146	35.0
60.26024	26.0
60.37012	18.0
60.577	24.0
60.66076	19.0
60.67512	24.0
60.68893	30.0
60.7417	45.0
60.88595	21.0
60.8976	32.0
60.94831	19.0
60.97437	63.0
61.00693	62.0
61.0942	45.0
61.20613	22.0
61.23098	24.0
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148.01161	216.5
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258.12769	67.7
258.13611	82.0
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307.98422	174.6
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353.17636	2071.0
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379.32239	189.4
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402.55106	22.0
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402.59384	27.0
402.60928	42.0
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402.74258	19.0
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402.79675	37.0
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402.98053	75.0
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403.01089	65.4
403.04086	73.3
403.07013	111.3
403.09195	300.0
403.10995	105.3
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403.15833	190.2
403.19205	1938.4
403.21759	457.3
403.23621	780.7
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403.77533	19.0
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404.03241	41.0
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404.06812	125.5
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404.21167	462.2
404.22687	212.2
404.24777	315.9
404.26294	77.7
404.27881	64.7
404.29578	170.4
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404.35773	84.4
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404.78247	24.8
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404.87997	54.3
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404.97812	97.9
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406.11115	81.1
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406.96454	68.3
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410.15778	798.0
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410.24622	167.4
410.26913	300.8
410.29456	117.3
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410.32938	101.3
410.34238	46.0
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410.80911	26.0
410.8541	37.0
410.92389	50.4
410.93735	25.6
410.98068	29.0
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411.0213	52.1
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411.22241	1177.6
411.25418	7019.0
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411.86157	19.9
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430.30112	130.4
430.3367	149.1
430.36221	29.0
430.37677	25.0
430.46735	22.0
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460.30658	191.7
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460.34537	206.3
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460.86667	51.0
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490.492	33.0
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521.81775	61.0
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522.98291	56.3
523.01691	37.0
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523.05975	19.0
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523.11249	147.5
523.13049	78.5
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523.42737	79.1
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524.16187	55.9
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524.35742	75.4
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524.84259	45.0
524.89624	52.0
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524.95923	18.0
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527.87274	75.0
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527.97327	47.6
527.99762	30.0
528.01807	25.0
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528.11053	68.0
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528.17078	171.1
528.19885	69.4
528.21313	79.0
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528.24896	160.6
528.25958	59.0
528.2923	369.9
528.3161	107.1
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528.38531	280.8
528.40637	203.6
528.4267	359.5
528.47479	56.0
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528.86023	25.0
528.96985	63.8
529.00568	83.0
529.03162	66.0
529.08099	43.0
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529.14246	268.5
529.17664	435.2
529.21021	288.0
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529.28198	1363.2
529.31207	2174.2
529.33734	790.6
529.38702	310.8
529.45587	2415.6
529.4798	1361.2
529.539	65.0
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529.63422	32.4
529.83887	19.0
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529.95367	18.0
529.98969	23.0
530.03632	72.0
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530.30902	1386.6
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530.98718	47.0
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532.04224	46.0
532.07635	109.6
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532.30518	123.2
532.33856	204.4
532.37201	98.8
532.42688	308.9
532.46777	2675.2
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532.51086	54.0
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534.04858	66.0
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534.38739	68.4
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534.90997	50.0
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535.00977	55.0
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535.06934	43.0
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535.37213	308.0
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537.40765	59.4
537.42322	59.6
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540.34192	222.6
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540.97552	22.0
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554.05859	132.4
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554.11664	150.7
554.1402	145.6
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554.22833	383.2
554.26056	243.5
554.28357	155.6
554.30719	25.0
554.33746	190.0
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554.39679	19.0
554.41705	30.0
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554.49579	115.0
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554.72528	26.0
554.81702	46.0
554.89014	20.7
554.91089	57.1
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555.01849	49.0
555.03503	31.0
555.0567	66.8
555.07391	62.0
555.09174	21.0
555.1272	154.4
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555.20892	340.1
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557.25854	300.3
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557.29901	621.7
557.34222	1963.9
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557.64142	47.0
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557.92114	96.0
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559.94824	37.0
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560.07794	31.0
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560.22803	2686.6
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560.26416	1509.7
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586.00366	36.0
586.0351	56.0
586.05499	19.0
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685.26465	241.9
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685.33008	304.0
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685.40906	73.1
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685.71265	63.0
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686.0434	33.0
686.06549	83.4
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686.19031	505.7
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686.28156	186.1
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686.37335	259.9
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686.42236	132.2
686.46716	607.3
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686.51752	175.2
686.54022	87.1
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686.69031	21.0
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686.85132	31.0
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687.0014	25.0
687.02545	50.0
687.06653	93.2
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687.2157	279.9
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718.09747	92.1
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718.15863	197.7
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718.37457	299.1
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750.02045	32.0
750.04376	49.0
750.06903	29.0
750.10706	50.0
750.14398	69.0
750.16998	188.9
750.22003	130.6
750.2608	60.5
750.2865	183.6
750.32703	178.4
750.35596	88.0
750.39801	318.4
750.44086	478.8
750.48761	474.1
750.53528	186.2
750.5611	47.3
750.6134	51.0
750.6488	67.2
750.69507	50.8
750.72034	211.0
750.74976	167.0
750.80469	26.0
750.93402	67.0
750.98322	29.0
751.00281	44.0
751.04449	67.6
751.07062	114.5
751.10632	18.0
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751.24408	239.6
751.27808	122.0
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751.34668	122.8
751.37732	81.1
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751.48267	452.2
751.51208	386.0
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751.57025	225.5
751.60626	60.4
751.65179	243.5
751.71277	29.0
751.73584	72.1
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751.81091	16.5
751.93927	20.0
752.04236	44.0
752.10394	87.1
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752.18481	63.0
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752.27563	201.3
752.30469	78.0
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752.37415	25.0
752.41437	90.3
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752.47095	148.5
752.51398	376.2
752.58337	150.3
752.61786	105.3
752.66205	67.0
752.68182	115.9
752.71918	165.9
752.74249	73.8
752.76404	38.1
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752.95764	20.0
752.98407	63.0
753.0296	81.1
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753.08698	135.5
753.11157	116.0
753.15173	79.4
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754.42102	237.1
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754.59271	1089.8
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755.07996	23.0
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755.12799	79.0
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755.33862	205.6
755.39362	420.4
755.44238	1148.4
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755.50598	601.2
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757.03851	142.8
757.11731	82.3
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757.18744	286.6
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757.29047	225.0
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757.38196	132.6
757.41449	274.0
757.45508	554.6
757.48987	260.4
757.5163	82.7
757.55701	108.7
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757.85999	18.0
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783.54468	211.2
783.57562	337.5
783.60529	148.7
783.63049	73.7
783.65369	83.1
783.70825	111.5
783.72748	72.5
783.91272	19.0
783.95654	18.0
783.99036	91.0
784.03845	46.0
784.08783	49.0
784.12659	46.5
784.15277	82.5
784.1936	23.0
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784.27515	183.8
784.32086	89.4
784.3559	154.3
784.38379	97.6
784.40436	54.6
784.43243	116.4
784.47784	257.1
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784.58276	125.3
784.60889	66.0
784.6402	48.5
784.66138	67.3
784.68506	78.1
784.72034	80.0
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784.79834	40.0
784.8421	19.0
784.86505	25.0
784.91272	61.0
784.95306	21.0
785.04218	31.0
785.10382	80.0
785.13379	55.8
785.1521	153.3
785.18433	75.0
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785.26715	21.0
785.30261	184.8
785.33771	36.0
785.36487	162.0
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785.44318	189.8
785.48987	509.4
785.52509	166.9
785.55084	214.6
785.59619	98.0
785.62762	49.0
785.66956	42.0
785.68964	44.0
785.71301	72.0
785.75659	22.0
785.85321	54.0
785.91901	22.0
785.96478	36.4
785.98932	20.0
786.02051	57.0
786.09283	101.1
786.15631	82.3
786.18231	82.1
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786.24335	85.9
786.28766	95.8
786.35266	131.8
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786.51721	201.5
786.56348	130.1
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786.64984	37.0
786.68115	43.0
786.71191	118.0
786.78815	25.0
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787.01337	19.0
787.07385	24.0
787.10236	111.0
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787.30652	161.3
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787.3681	90.1
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787.44318	187.9
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787.50806	245.5
787.53699	248.4
787.56085	56.1
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787.79645	20.0
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787.85101	36.0
788.07678	76.0
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788.56927	74.0
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788.63715	24.0
788.6842	50.3
788.71143	54.7
788.74847	18.0
788.84174	84.0
788.88379	45.9
788.90491	31.0
788.97589	67.1
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789.16278	122.2
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789.31531	81.9
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789.633	141.3
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790.03302	128.0
790.08411	18.0
790.12042	46.9
790.14557	82.5
790.17773	255.9
790.20288	248.2
790.23798	259.2
790.26941	107.9
790.30804	79.5
790.32721	78.5
790.36646	56.6
790.41235	122.0
790.44031	85.3
790.46503	187.2
790.50269	371.6
790.55084	215.0
790.5899	363.1
790.64355	26.0
790.66913	33.0
790.71667	114.0
790.76495	71.0
790.91559	59.0
790.96808	98.1
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791.02747	100.0
791.06091	25.0
791.09418	53.0
791.12988	164.6
791.17883	162.3
791.22455	533.0
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791.28796	287.8
791.35107	260.3
791.37793	75.4
791.42499	122.3
791.45966	212.2
791.48914	176.6
791.54437	163.2
791.58453	341.7
791.61975	56.3
791.64246	143.1
791.6759	127.2
791.69611	57.0
791.71918	43.0
791.74127	31.0
791.78192	48.0
791.81854	21.0
791.90686	19.0
791.92401	18.0
791.95746	24.0
791.99988	85.0
792.05878	42.0
792.13312	82.1
792.17761	79.1
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792.29718	18.0
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792.36053	308.8
792.43427	233.9
792.48053	83.9
792.50159	134.2
792.52844	315.7
792.57935	238.1
792.61023	69.9
792.63055	47.9
792.67145	75.0
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792.79187	76.0
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792.95471	18.0
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793.0141	39.6
793.04309	41.0
793.06915	38.0
793.10486	27.0
793.13312	154.0
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793.18756	46.6
793.21484	207.9
793.25385	160.5
793.28564	213.0
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793.34637	106.4
793.36877	141.0
793.41132	95.0
793.45959	630.2
793.50702	404.2
793.55042	182.0
793.58539	166.9
793.62164	79.9
793.65387	135.3
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793.71594	22.0
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793.98376	19.0
794.03143	20.0
794.06024	51.6
794.08136	44.1
794.12366	61.5
794.1665	37.7
794.1969	117.8
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794.28638	199.9
794.31177	117.0
794.36176	157.7
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794.45319	663.6
794.49146	315.9
794.51892	369.9
794.55066	180.5
794.58734	215.2
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794.96814	66.0
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796.03656	76.0
796.08582	145.0
796.11829	40.0
796.16089	63.4
796.18347	59.1
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796.36169	122.7
796.38397	216.7
796.40961	153.6
796.46301	286.0
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796.59918	304.1
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797.08044	40.0
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798.53003	273.1
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816.11609	59.9
816.15039	124.0
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816.21094	100.8
816.25507	156.4
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816.33057	18.0
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816.49988	202.1
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817.15491	121.0
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817.4881	107.6
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817.58344	181.1
817.62573	175.5
817.65515	62.0
817.69452	43.0
817.75574	19.0
817.77692	20.0
817.91602	59.0
817.9989	24.0
818.08575	57.0
818.12439	71.0
818.16754	93.5
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1002.63306	107.6
1002.66211	123.2
1002.70447	168.0
1002.73792	157.4
1002.78912	37.0
1002.85352	49.9
1002.90131	73.7
1002.93097	57.1
1002.95758	35.2
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1004.47162	42.4
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1004.65967	79.0
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1038.01538	22.0
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1661.60718	39.0
1661.65942	40.5
1661.72888	20.0
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1661.86426	55.0
1661.89685	54.1
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1662.25061	85.0
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1662.84143	51.9
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1663.91284	23.0
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1665.67444	19.0
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1667.09595	71.0
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1667.98743	183.2
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1668.76123	38.5
1668.83545	30.0
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1669.01514	30.0
1669.07104	90.0
1669.22046	39.0
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1669.65112	47.0
1669.70325	36.0
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1670.05896	56.6
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1670.47607	37.0
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1670.75671	26.2
1670.80981	64.0
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1670.95813	21.0
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1671.42737	43.0
1671.53455	146.0
1671.62952	61.0
1671.74268	22.0
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1671.8512	71.0
1672.01672	110.0
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1672.32007	21.0
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1672.48853	23.0
1672.5304	75.0
1672.61682	27.0
1672.70142	83.0
1672.77185	30.0
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1673.09192	41.6
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1673.50281	38.0
1673.56543	54.0
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1674.59656	40.0
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1674.99744	21.0
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1675.11121	20.0
1675.1748	51.0
1675.49329	28.0
1675.57556	18.0
1675.62134	49.0
1675.68054	30.0
1675.74756	32.0
1675.77112	18.0
1675.83252	19.0
1675.88135	48.0
1675.93933	58.0
1676.02136	72.0
1676.08411	19.0
1676.21338	42.0
1676.26489	24.0
1676.33582	22.0
1676.47913	21.0
1676.60205	21.0
1676.66174	62.0
1676.72681	37.0
1676.80566	19.0
1676.84045	28.0
1676.88062	28.5
1676.9209	55.5
1676.99854	19.0
1677.04993	33.0
1677.09973	21.0
1677.28687	18.0
1677.45471	29.0
1677.57605	38.0
1677.66296	50.0
1677.71436	59.0
1677.79517	83.0
1677.88855	19.0
1678.12146	44.0
1678.19446	47.0
1678.30176	67.0
1678.39551	22.0
1678.51782	20.0
1678.55347	47.0
1678.59521	35.0
1678.62634	44.0
1678.67883	147.3
1678.71289	48.1
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1678.8822	22.0
1678.91248	19.0
1678.96582	18.0
1679.11084	40.0
1679.21082	22.0
1679.35266	43.0
1679.41394	66.0
1679.54797	52.0
1679.59949	20.0
1679.70239	50.0
1679.77917	31.0
1679.85583	18.0
1679.95264	24.0
1680.06226	23.0
1680.10437	71.0
1680.1665	27.0
1680.35718	35.0
1680.42822	39.0
1680.48315	19.0
1680.52856	61.6
1680.56213	24.0
1680.74316	23.0
1680.78845	62.0
1680.93628	20.0
1680.96667	26.0
1681.03162	57.0
1681.11841	27.0
1681.19922	18.0
1681.52222	24.0
1681.5946	21.0
1681.66638	58.0
1681.7384	32.9
1681.76453	57.0
1681.91748	39.0
1682.0249	83.4
1682.09424	54.4
1682.12549	42.0
1682.20642	20.0
1682.28003	19.0
1682.48425	45.0
1682.63232	32.0
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1682.91211	54.0
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1683.07129	29.0
1683.15466	22.0
1683.21082	18.0
1683.27002	115.0
1683.35388	24.0
1683.40869	72.0
1683.45886	37.0
1683.69275	19.0
1683.74231	53.0
1683.79333	23.0
1683.96301	24.0
1683.9967	29.9
1684.05664	27.0
1684.43762	18.0
1684.55566	39.0
1684.59338	55.4
1684.67749	24.0
1684.7196	62.0
1684.82227	90.6
1684.87122	96.2
1684.93335	29.0
1685.05347	27.0
1685.17224	83.0
1685.26306	52.0
1685.354	56.0
1685.43494	95.0
1685.52173	54.5
1685.60156	38.0
1685.66333	39.0
1685.71631	18.0
1685.77173	29.0
1685.82935	122.7
1685.90759	67.3
1686.01489	31.0
1686.12268	19.0
1686.1709	18.0
1686.36548	25.0
1686.44067	56.0
1686.51306	32.5
1686.54883	20.0
1686.60693	75.0
1686.74414	20.0
1686.80005	63.0
1686.91919	21.0
1686.99951	50.0
1687.05713	81.0
1687.20496	26.0
1687.2981	18.0
1687.32898	21.0
1687.40271	97.9
1687.47961	74.0
1687.54871	61.4
1687.59814	52.0
1687.77148	88.0
1687.86365	40.0
1687.91138	43.6
1687.96033	31.4
1688.01001	54.0
1688.05835	64.0
1688.16895	60.0
1688.28955	28.0
1688.65088	64.0
1688.7146	19.0
1688.78784	26.0
1688.90283	18.0
1688.94067	30.2
1688.98975	26.0
1689.07141	18.0
1689.11401	26.0
1689.22571	52.0
1689.38013	30.0
1689.42224	19.0
1689.46643	24.0
1689.51453	23.0
1689.77844	26.0
1689.83411	80.0
1689.93237	65.0
1689.97083	71.7
1690.02393	42.0
1690.10864	42.3
1690.14136	45.7
1690.20374	24.0
1690.31775	18.0
1690.37219	58.0
1690.41321	18.0
1690.60315	63.0
1690.65637	20.0
1690.79285	24.0
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1690.95337	20.0
1691.06116	24.0
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1692.43262	21.0
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1692.72302	20.0
1692.81812	120.0
1692.90759	18.0
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1692.98059	18.0
1693.05188	75.0
1693.13904	28.0
1693.17285	45.4
1693.31555	76.0
1693.4187	47.0
1693.47241	33.0
1693.55652	21.0
1693.65466	60.4
1693.68579	21.0
1693.91833	59.7
1693.96008	66.0
1694.03394	77.0
1694.06592	72.0
1694.13281	79.0
1694.22778	83.0
1694.33838	82.0
1694.50684	30.0
1694.54846	45.0
1694.61096	18.0
1694.71472	21.0
1694.80933	24.0
1694.86963	24.0
1694.91882	49.0
1694.96826	103.0
1695.04297	34.4
1695.15527	54.0
1695.24707	42.0
1695.28918	26.0
1695.36292	45.0
1695.45386	70.0
1695.51379	41.0
1695.59692	56.0
1695.6687	48.0
1695.69922	69.8
1695.76697	63.0
1695.97986	19.0
1696.03772	44.0
1696.08459	18.0
1696.1593	25.0
1696.21716	45.0
1696.36145	25.0
1696.53906	50.0
1696.57959	20.0
1696.63293	21.0
1696.68542	25.0
1696.78552	63.0
1696.90454	45.0
1696.99512	28.0
1697.03186	20.0
1697.0769	21.0
1697.1532	45.0
1697.36414	19.0
1697.40833	38.0
1697.50537	56.0
1697.55981	27.0
1697.59314	29.0
1697.64734	38.0
1697.698	38.0
1697.82471	37.0
1697.88403	77.0
1697.927	59.0
1697.9873	20.0
1698.03687	18.0
1698.09009	37.5
1698.14636	95.5
1698.19604	20.0
1698.32422	18.0
1698.44629	24.0
1698.5376	18.0
1698.59717	36.0
1698.77795	48.0
1699.01709	59.0
1699.07275	27.0
1699.17712	30.0
1699.47205	54.0
1699.51636	30.0
1699.57336	47.3
1699.62036	36.7
1699.7041	28.0
1699.73853	25.0
1699.81726	40.0
1699.89307	231.8
1699.9873	47.8
1700.10889	20.0
1700.15906	21.0
1700.21082	44.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009JLR
PEPMASS=880.71228
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 445.4018; sirius atomic difference: 21C, 51H, 1B, 6N, 3O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009JLR
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JLR
SCANS=4154
ADDUCT=[M+H]+
EXACTMASS=879.704980273438
FORMULA=N/A
SPLASH=splash10-05aj-2922120010-4c4c83ba442d96268fe6
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap Velos
IONIZATION=ESI
CHROMATOGRAPHY=LC
91.05396	1830.8
92.05691	265.3
93.06952	4999.4
94.07255	605.0
95.04895	304.1
95.08519	13012.5
96.08838	1555.5
97.06445	911.0
97.1008	3600.6
98.10445	283.7
99.08017	579.1
105.06944	3278.8
106.07265	353.9
107.08508	4804.1
108.0884	395.5
109.10076	8062.6
110.10395	939.8
111.07983	932.0
111.11651	1353.8
117.06944	627.2
119.08503	3934.6
120.08789	634.0
121.10062	6508.2
122.1038	955.4
123.08034	274.0
123.11618	4039.6
124.08336	230.7
124.11993	659.8
125.09541	599.0
125.1325	204.5
127.11115	265.3
129.06888	286.0
131.08481	2249.0
132.08801	427.8
133.10057	4445.7
134.10374	678.1
135.08006	266.8
135.11618	5626.8
137.09534	505.7
137.13173	2217.9
139.11127	786.2
143.0854	505.1
145.10033	2560.9
146.10374	493.1
147.116	3207.2
148.11948	635.2
149.09459	251.7
149.13177	2884.5
151.11041	296.2
151.14732	1182.5
152.15053	260.1
153.12671	566.8
155.08505	310.7
156.47925	171.2
157.10057	874.8
159.11588	2372.1
160.12018	370.8
161.13162	3083.2
162.13464	443.6
163.11015	239.7
163.14714	2422.1
164.15126	445.3
165.16273	745.8
166.67461	184.1
169.1019	337.7
171.11566	857.3
172.11993	196.7
173.13182	2100.0
174.13406	324.8
175.14696	2578.4
175.34407	170.7
176.15062	339.2
176.16226	180.4
177.1259	342.0
177.16275	1355.1
178.16661	350.8
179.17854	319.9
183.11639	231.1
184.07228	1841.5
185.13179	776.0
187.1469	1711.9
188.15025	481.3
189.16216	1348.9
190.16664	271.6
191.13995	262.8
191.17751	825.6
192.18114	305.7
197.12976	201.6
199.14627	1063.8
200.15009	253.4
201.16266	1435.8
202.16508	480.5
203.14563	202.7
203.17755	1087.0
204.18124	358.0
205.19452	680.9
211.14737	382.1
213.16159	721.3
214.16751	208.9
215.17815	1090.1
217.19341	747.1
219.20943	554.1
223.14502	200.7
227.17786	583.3
228.18143	270.1
229.19469	792.2
230.19527	287.0
231.21059	516.3
233.22543	527.0
237.78055	208.3
239.1763	277.7
241.19373	490.9
243.2097	725.0
245.18707	379.8
245.22551	1188.3
246.22824	264.5
247.20461	323.1
247.24127	582.2
249.18095	286.9
249.21925	238.0
255.20825	309.3
257.22476	633.6
259.20468	480.3
259.23926	636.6
261.21982	824.4
261.25433	274.1
262.22324	269.4
263.19406	272.1
263.23508	1169.0
264.23868	495.2
265.25128	419.6
266.25528	239.5
267.21075	224.7
269.22626	487.7
271.20453	498.7
271.24243	378.4
273.22141	388.8
273.25903	291.8
274.2597	332.2
275.20026	237.5
275.23529	618.4
276.23883	470.9
283.24014	306.8
285.22009	421.9
285.2569	258.5
287.2345	454.4
287.27097	376.1
289.25095	952.9
289.28885	228.1
291.23029	289.8
292.23062	283.9
293.24451	308.4
297.59235	216.4
299.23624	361.5
300.59195	161.0
301.25037	693.5
301.28653	272.0
302.25302	322.4
303.23145	219.8
303.26569	628.2
304.26981	455.8
305.24655	276.7
313.24878	398.3
315.26486	528.9
316.27124	379.9
317.24698	702.6
317.28079	658.6
319.26111	491.6
320.26736	186.5
327.26584	336.8
329.24194	351.0
329.28229	303.9
330.2858	358.3
331.26538	373.8
331.2944	310.7
333.2818	322.0
334.21216	193.2
337.27167	1911.8
338.27542	716.0
339.28857	1755.4
340.29358	436.8
341.28406	371.2
343.26807	313.3
345.3114	325.1
346.28391	262.9
346.3089	243.1
347.29581	298.3
352.32001	193.5
355.29819	237.1
357.31152	467.4
358.31403	340.0
359.32748	641.9
360.32651	189.8
367.30756	231.0
369.30698	257.9
371.32684	550.4
372.33466	519.8
373.34225	422.8
374.35013	288.7
383.33344	352.0
384.3201	297.2
385.34097	705.7
386.34256	304.7
387.35681	647.8
388.36115	352.8
397.3447	260.6
398.34912	318.5
399.35992	945.2
400.3605	459.5
401.33545	345.2
401.37292	258.0
402.37375	329.0
403.36176	266.5
407.32367	180.8
411.35687	376.8
413.37357	597.3
414.37561	469.0
415.35376	632.1
416.35629	250.8
417.37091	476.0
418.37149	579.6
421.33905	227.3
425.33694	278.1
427.35223	556.4
428.36188	293.0
429.37173	245.5
431.35983	292.0
441.37173	635.0
442.3765	302.1
444.39093	242.2
445.36121	304.7
453.37894	243.6
455.37711	246.6
456.38699	286.2
459.38144	238.7
460.38565	401.6
461.36526	192.1
474.35004	335.0
474.40698	273.1
490.10861	225.5
495.45071	222.7
505.42612	389.6
506.43173	342.0
515.39807	216.8
523.44806	1772.3
524.45099	1666.1
525.46381	2336.5
526.4671	2474.1
541.45959	1587.4
542.46295	1804.8
543.47498	2249.5
544.47717	3969.1
555.41022	200.6
558.46094	381.5
560.47778	342.3
569.48065	196.0
582.48669	282.7
590.88501	172.7
597.48505	1713.4
598.48804	2439.8
599.49976	2410.1
600.50482	3879.0
613.48297	551.4
614.48535	298.2
615.49597	791.1
616.49872	1098.1
617.51147	508.3
618.51251	804.5
754.64478	231.7
768.66949	287.8
782.65936	207.1
862.73187	741.6
879.73779	6757.0
880.74237	9785.2
881.74408	282.1
881.91644	248.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009JLS
PEPMASS=881.753174
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 446.4427; sirius atomic difference: 31C, 58H, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009JLS
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JLS
SCANS=4155
ADDUCT=[M+H]+
EXACTMASS=880.745873828125
FORMULA=N/A
SPLASH=splash10-000b-2932120000-8edeb13209d761016046
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap Velos
IONIZATION=ESI
CHROMATOGRAPHY=LC
91.05412	1607.4
93.06977	4584.6
95.04918	204.6
95.08543	10433.2
97.06465	757.9
97.10105	4474.0
98.10664	99.0
99.08012	596.3
100.867	110.6
105.06972	2329.4
107.08537	4092.7
109.06463	198.4
109.10101	7000.7
111.08023	1006.2
111.11665	2078.3
113.09582	364.5
117.0694	623.5
119.08531	3828.6
121.10091	7680.7
123.08035	384.3
123.11661	3501.6
124.99963	224.3
125.09574	909.3
125.1323	367.6
126.59966	125.9
127.11091	306.3
131.08527	2246.5
133.10083	2990.8
135.0797	149.7
135.11649	7299.4
137.09586	347.1
137.13216	1650.3
139.11139	862.3
141.12653	148.6
143.08517	409.0
143.24863	102.3
145.1008	2785.2
147.11635	2029.6
149.09431	164.8
149.13217	4433.8
151.11076	295.0
151.14774	1239.0
153.12709	808.1
157.10045	501.3
158.655	119.5
159.11639	2229.5
161.09474	162.2
161.13199	2102.2
163.11163	227.3
163.14764	2543.0
165.12709	224.8
165.16319	996.1
167.14217	343.1
171.11623	824.9
173.13188	1901.1
175.11169	198.3
175.14769	2082.3
177.12727	280.2
177.16333	1326.9
179.17883	458.7
181.1579	233.6
183.11542	216.1
184.07274	3197.4
185.07631	323.5
185.13148	1081.8
186.07764	119.2
187.14745	1531.4
189.12624	224.5
189.16306	1607.0
191.14436	226.7
191.1787	944.5
193.19434	188.5
195.1369	130.6
195.17282	141.3
197.13196	294.3
199.14719	687.5
201.16325	1014.7
203.14325	184.0
203.17876	1160.4
205.15829	282.5
205.19456	944.9
207.17419	172.4
209.1559	149.0
211.14828	213.6
213.16263	582.8
215.1788	800.1
217.19461	872.8
217.42528	126.5
219.17197	229.7
219.20938	515.4
221.15329	186.6
221.22598	150.7
223.20653	130.8
225.16336	237.2
227.17856	500.6
227.76143	110.0
229.1945	891.3
231.17509	167.6
231.21008	765.0
233.1915	313.9
233.22545	872.0
235.16881	387.3
235.23999	251.3
237.16408	124.2
237.1839	138.0
239.17842	232.6
239.78568	105.2
241.19388	481.7
243.21011	1492.2
245.18939	423.0
245.22557	499.1
247.16937	153.7
247.20534	607.8
247.24126	1848.4
249.18175	205.1
249.25626	189.3
251.20236	127.9
255.17384	145.9
255.21025	369.6
257.19092	150.5
257.22638	556.5
259.20416	424.0
259.24191	468.4
261.18311	290.6
261.22055	4220.0
261.25705	758.0
263.19846	235.0
263.23563	287.2
263.2709	154.2
265.21408	132.9
265.25195	1750.3
269.22589	395.3
271.20633	356.9
271.24191	454.6
272.27942	138.0
273.22122	587.4
273.25955	368.2
275.2009	366.4
275.23636	1201.0
275.2724	595.8
277.21591	728.7
277.25189	178.3
279.23141	381.1
281.22757	162.1
282.66766	102.4
283.20761	230.6
283.24164	259.4
285.22162	378.0
285.25659	318.1
287.19849	184.6
287.23633	494.8
287.27267	488.5
287.90567	113.7
289.21466	252.6
289.25128	725.7
289.28848	331.3
291.23059	465.0
291.26865	173.6
293.24429	153.5
299.237	197.5
299.27179	295.4
301.21527	273.8
301.25259	546.6
301.28687	323.0
303.23032	317.9
303.26721	840.4
303.29999	205.7
305.24637	710.6
307.26303	186.2
309.22433	143.2
311.23593	239.5
313.25055	338.4
315.23407	379.4
315.26617	646.7
315.30154	140.0
317.24686	1606.9
317.28152	679.4
319.26178	560.1
321.28064	163.1
325.25635	176.9
327.26556	333.3
327.30215	182.7
329.24905	355.0
329.28088	425.5
330.2037	163.7
331.26511	523.4
331.297	501.7
333.24222	146.8
333.28	388.0
335.2561	177.3
335.30182	128.5
339.28888	5137.5
340.08582	123.5
341.2724	184.0
341.30624	192.7
343.2662	189.7
343.28879	154.5
345.284	294.0
345.31281	353.4
347.25995	250.8
347.2919	303.2
357.31317	345.9
359.3252	584.7
361.30838	203.6
363.32608	165.5
369.34521	230.3
371.29761	198.6
371.32632	207.9
373.34262	929.9
375.3071	216.2
381.31445	230.3
383.33994	170.4
385.34286	431.3
387.36099	1113.9
389.28857	249.8
389.33636	321.1
395.33936	248.5
397.34592	226.6
399.36029	1402.0
401.37668	984.2
403.35571	687.0
405.37027	162.1
411.32327	176.4
411.36261	103.1
413.37677	1204.7
415.37943	465.6
417.37134	1426.3
425.36948	161.6
427.38776	716.2
429.37097	505.1
431.38718	852.7
437.37271	187.2
439.39676	165.2
441.37045	431.5
443.38562	459.8
445.36734	382.6
447.38202	144.4
455.38483	306.9
457.40472	329.6
459.38031	363.7
461.40717	113.7
463.375	214.9
469.40649	228.3
473.40134	582.2
477.397	272.6
487.37	385.6
487.41895	312.7
491.41528	226.3
497.47406	332.5
501.38361	303.3
501.43912	190.7
503.41458	175.5
505.42923	160.2
507.45581	920.0
515.4035	294.9
518.27325	105.7
523.44769	726.0
525.46509	6221.5
526.46265	172.0
537.98077	123.0
541.46002	827.5
543.47632	6795.1
551.47943	236.5
559.47302	304.1
561.49438	212.6
569.49908	254.6
581.49359	557.3
594.06573	119.8
597.48663	674.1
599.50226	8576.7
600.50317	193.5
603.53442	633.6
615.49188	806.1
617.513	1261.9
625.45154	117.9
625.53015	336.1
640.60229	211.3
658.79156	127.3
755.66156	282.8
769.66779	197.2
783.67603	152.8
789.68903	169.5
803.38599	129.2
863.73773	791.7
872.82721	120.2
880.71002	276.8
880.85571	303.2
881.75305	2762.4
882.74292	496.3
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009JLT
PEPMASS=883.77063
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 448.4601; sirius atomic difference: 31C, 60H, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009JLT
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JLT
SCANS=4156
ADDUCT=[M+H]+
EXACTMASS=882.763329882813
FORMULA=N/A
SPLASH=splash10-00r2-2954130000-8707ea49a5505b800d7d
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap Velos
IONIZATION=ESI
CHROMATOGRAPHY=LC
91.05395	4106.1
93.06963	7317.0
93.36018	167.7
94.07269	293.0
95.04887	383.6
95.0853	27248.8
96.0886	864.5
97.06454	1127.5
97.10098	8509.5
98.10442	438.5
99.08022	1155.5
105.0444	509.9
105.06973	6314.9
106.07266	401.1
106.32774	212.3
107.08536	7236.7
108.08836	282.4
109.06445	326.0
109.10102	18789.4
110.10439	729.3
111.08036	1350.1
111.11676	3913.7
113.09602	623.5
115.0761	265.2
117.06982	2111.5
119.08546	9582.3
120.08884	540.7
121.10114	12746.0
122.10482	699.1
123.08125	556.9
123.11678	10699.3
124.12038	420.2
125.09612	1281.3
125.13257	806.3
127.11178	346.3
129.07001	1018.2
129.68388	152.0
129.68901	151.6
131.08553	7076.7
131.96378	193.5
132.08832	284.7
133.10123	11306.7
135.07965	321.1
135.11685	10754.2
137.09593	827.1
137.13251	5339.2
138.13596	309.3
139.11157	1236.6
142.12515	160.2
143.08554	1571.8
145.10121	7716.4
146.10446	605.4
147.1169	7000.3
148.12016	317.5
149.09608	888.2
149.13249	7287.1
151.11198	373.5
151.14824	2832.8
153.1275	727.5
155.08624	466.2
157.10118	2208.6
157.95912	197.8
159.11688	5871.6
161.09544	289.1
161.13246	6152.9
162.13651	356.0
163.11147	708.7
163.14813	6103.0
164.1516	456.5
165.12756	525.1
165.16374	1763.2
167.1427	502.7
169.10168	219.3
171.11682	2902.8
172.1212	312.9
173.13239	4533.9
174.13629	385.0
175.11192	446.4
175.14809	5520.8
176.15117	546.9
177.12729	628.2
177.16368	3612.3
178.16702	353.8
179.1436	415.8
179.17918	1172.5
181.12206	218.7
181.15883	421.8
183.11612	439.5
184.07321	569.6
185.13246	3666.5
187.14821	3699.9
187.65483	196.8
188.15288	326.2
189.12801	455.4
189.16396	6329.2
190.1664	515.4
190.328	209.6
191.1431	722.6
191.17943	3370.7
191.31447	211.5
193.15918	365.3
193.19489	667.2
195.1375	323.3
195.1738	286.4
197.08049	394.5
197.13242	667.1
199.14796	2583.8
201.16394	3621.3
202.16737	406.8
203.14365	584.4
203.17941	9526.8
204.18306	693.9
205.15846	790.2
205.19493	2835.6
207.17397	610.7
207.21001	513.6
209.15295	430.3
211.1489	633.8
213.16383	2358.6
215.14507	184.5
215.17935	3195.4
216.18398	278.6
217.15808	815.9
217.19511	6317.8
218.19795	413.2
219.1741	1064.5
219.21126	1854.0
223.16858	458.7
225.16412	460.2
227.17946	1536.8
229.19524	2405.3
231.17439	1041.1
231.21091	2627.0
232.1757	192.1
233.15218	251.8
233.19008	1395.9
233.22615	1736.1
235.16916	615.8
235.20641	430.3
235.24171	483.3
237.17947	288.9
239.18073	235.3
239.23689	1960.9
241.1954	1266.0
243.21097	1851.5
245.18936	1510.4
245.22624	1314.7
247.16957	294.0
247.20645	1582.1
247.24216	1672.0
249.18396	811.9
249.22108	507.8
249.25708	915.3
251.19655	279.4
251.241	286.6
252.24284	183.9
253.19534	353.9
255.21178	693.4
257.19101	403.0
257.22726	1118.5
257.7428	183.3
259.2052	1342.5
259.24188	898.4
261.18771	360.5
261.22116	5716.8
261.2576	1276.3
262.22519	461.5
262.25317	1262.7
263.20114	635.5
263.24054	925.0
264.26834	1729.0
265.21478	474.4
265.25418	807.8
267.26831	844.6
269.22672	1100.0
271.20624	634.4
271.242	2089.8
273.18207	327.7
273.22134	751.7
273.25772	891.6
275.20227	593.0
275.23712	3280.4
275.27371	965.6
277.21646	1012.2
277.2529	510.5
279.23148	711.5
281.228	289.5
283.24399	473.6
285.22162	632.0
285.26056	851.4
287.20056	417.0
287.23676	1754.0
287.27341	1960.0
288.276	253.1
288.46854	185.7
289.21649	697.2
289.25266	9332.5
290.25516	1288.5
291.23111	1324.1
291.26843	543.5
293.24854	891.0
295.24155	417.3
297.25809	4822.0
298.26102	685.5
299.23608	434.5
299.27399	576.1
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301.25235	1201.2
301.28769	355.4
303.2319	927.9
303.26791	2814.6
303.2998	342.1
304.26932	348.1
305.24817	1533.2
307.26407	933.1
311.2373	521.1
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313.27374	7702.7
314.27814	680.4
315.2681	26009.7
316.27164	3532.3
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317.28342	2293.5
319.26407	1552.6
320.26831	212.7
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341.30508	10294.6
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343.29373	920.6
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355.30368	470.1
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363.29568	455.5
367.2998	359.3
369.31711	307.1
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373.34531	2248.9
374.3501	495.6
375.32257	904.4
376.32306	230.6
377.33463	191.9
381.32169	333.9
383.32733	306.2
383.35788	296.1
385.34442	1352.4
387.2908	726.2
387.36087	2386.7
388.30209	202.9
388.36462	512.5
389.33603	1334.0
391.362	274.4
395.33762	404.8
399.36099	1979.0
400.36227	386.7
401.37668	2236.6
402.38229	476.5
403.35526	1571.3
411.33984	192.0
411.36069	206.7
413.37552	2152.7
414.37845	247.6
415.38858	941.4
417.37247	2378.2
418.37939	360.0
423.36945	498.0
427.36472	1179.7
427.38916	1218.0
428.39636	363.4
429.3728	882.4
430.38593	312.1
431.38806	1705.4
432.39285	275.4
437.38437	319.9
439.35416	313.2
441.37189	1203.1
443.38934	905.7
445.36847	1189.3
455.38867	1000.6
457.40472	788.3
459.38199	1292.8
469.40512	608.8
471.42096	437.7
473.40237	1255.8
474.4061	248.2
487.36655	518.8
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489.40353	316.5
493.43399	247.9
497.47632	666.2
501.38879	726.4
501.43188	387.2
505.43256	430.9
507.45493	2047.7
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515.40668	855.9
523.45648	344.3
525.46625	15452.3
526.47015	3884.6
527.48163	1349.2
528.48395	351.1
529.4234	695.2
535.48462	682.0
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543.47809	16494.0
544.47998	4176.7
545.49298	464.1
551.50256	2279.2
552.5069	463.4
553.49811	4194.2
554.50244	958.8
559.47742	673.3
561.49786	333.0
571.5097	2840.2
572.51501	691.4
577.52014	660.2
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597.48962	243.2
599.50323	16748.0
600.50714	4233.3
601.51581	446.4
605.54962	367.8
615.49713	1967.3
616.33313	212.8
616.50201	457.2
617.51312	2747.8
618.5188	815.2
627.53601	3641.5
628.53485	1071.3
643.52332	547.5
645.54175	569.4
712.92767	220.4
771.68793	317.0
865.7655	1199.3
866.76672	554.2
883.77496	7463.0
884.77747	3569.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009JLU
PEPMASS=883.773987
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 448.4635; sirius atomic difference: 31C, 60H, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009JLU
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JLU
SCANS=4157
ADDUCT=[M+H]+
EXACTMASS=882.766686816406
FORMULA=N/A
SPLASH=splash10-0005-2943140000-cb201f8ee92ffe7e3a1c
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap Velos
IONIZATION=ESI
CHROMATOGRAPHY=LC
91.05412	6177.5
92.05762	407.0
92.73409	273.0
93.06984	15279.2
94.07335	1325.7
95.04973	650.1
95.08552	52936.9
96.0292	206.0
96.08886	4689.8
97.06478	2294.4
97.1012	18758.4
98.10455	1830.9
99.06972	245.2
99.08049	2022.2
105.04489	847.1
105.07004	10127.7
106.07312	810.3
107.08573	15071.2
108.08919	1661.6
109.06467	760.0
109.10135	36215.6
110.10458	3268.4
111.08061	2740.4
111.11701	8431.9
112.12028	579.1
113.09635	1135.5
114.9835	249.1
117.07	2855.9
119.08584	16127.3
120.08907	1564.4
121.06614	572.0
121.10146	24264.4
122.10464	2840.9
123.08089	1427.9
123.11715	21119.0
124.12044	1945.7
125.09645	3217.4
125.13293	1759.1
127.0759	644.3
127.11202	1061.5
129.07019	1061.1
129.09163	287.7
131.08589	9631.3
132.08916	1187.7
133.10164	15709.4
134.10529	1552.5
135.08066	820.2
135.11729	21970.0
137.09647	1902.9
137.13287	10861.5
138.13669	1492.1
139.11221	3644.2
139.14723	244.7
140.11552	430.1
141.06978	409.3
141.12794	445.0
143.08603	1381.6
145.10159	12629.7
146.10503	1683.6
147.11728	10992.8
148.12059	1919.9
149.09642	1343.9
149.13295	14895.9
151.11226	1224.5
151.14861	5810.8
152.1519	749.5
153.12758	2010.8
155.08574	550.9
157.10181	2843.8
158.10632	422.6
159.11736	10332.7
160.12065	1462.9
161.09758	488.8
161.13298	11309.0
162.13615	1683.4
163.11165	1076.1
163.14865	10486.7
164.15242	1031.6
165.12729	975.2
165.16432	4027.1
166.16737	648.2
167.10602	667.6
167.14378	1416.6
169.10158	939.4
171.11729	4114.4
172.12222	523.3
173.13304	8621.0
174.13618	1175.6
175.11388	752.6
175.14867	10077.2
176.15228	1613.0
176.89116	222.1
177.12842	1278.0
177.16441	8103.7
178.16756	1308.4
179.14401	1194.0
179.18011	2394.8
180.18375	445.2
181.10158	446.0
181.12283	838.1
181.15999	698.4
183.11772	891.6
184.7043	222.9
185.13306	4079.9
186.13661	457.6
187.14874	6011.6
188.15167	945.4
189.12926	439.0
189.16444	7480.8
190.16798	888.6
191.14374	970.7
191.18001	5248.1
192.18285	1040.3
193.15913	860.5
193.1954	2097.8
195.11855	589.7
195.1387	948.6
195.17538	521.1
197.13284	1168.2
198.13626	340.1
199.14859	2941.1
200.15207	460.1
201.16461	5801.5
202.16734	1043.7
203.14325	297.8
203.18027	5525.7
204.18237	1037.7
205.15907	1022.2
205.19604	3833.0
206.1993	693.3
207.13792	383.3
207.17558	996.0
207.21155	1465.4
209.15489	1203.3
209.19026	592.1
211.1489	1028.7
213.16397	2629.2
215.14499	445.0
215.18015	4340.7
216.18295	776.1
217.15895	637.0
217.196	4307.7
218.20026	549.4
219.13579	272.5
219.17497	2059.2
219.21181	3558.1
220.21359	479.1
222.23082	306.2
223.14784	408.8
223.17058	1157.4
223.20689	614.5
225.16431	1439.2
227.17949	2023.7
228.18031	367.4
229.15497	285.2
229.1958	4213.3
230.19939	721.1
230.54358	275.5
231.17532	765.1
231.2119	3224.3
232.21559	591.6
233.15594	492.5
233.19064	2215.2
233.22733	4079.2
234.1945	478.4
234.23094	790.5
235.17043	1250.0
235.20633	1253.5
235.24356	1336.8
237.18549	1010.8
237.22508	294.9
239.17929	575.3
239.23793	321.6
241.1963	1513.7
242.19986	349.6
243.17453	490.6
243.2113	3824.1
244.21361	901.8
245.19096	1515.0
245.2274	2709.7
246.23048	500.7
247.16846	892.9
247.20685	3202.4
247.2431	4292.5
248.21095	474.9
248.24622	908.5
249.18523	1462.1
249.22241	1327.7
249.25919	2273.3
250.26237	534.2
251.20169	1062.5
253.19354	590.4
255.17575	356.2
255.2126	1439.3
257.19031	716.1
257.22787	2259.8
258.23117	313.9
259.20697	1521.2
259.24326	2441.8
260.24561	539.0
261.18607	1263.1
261.22232	9095.5
261.259	2769.2
262.22571	2227.9
262.26175	531.6
263.20071	1349.1
263.23843	1685.9
263.27383	958.8
264.20355	377.2
264.23953	591.3
265.21649	1217.6
265.25406	1852.2
266.25497	378.3
267.21451	315.5
267.26965	2128.5
268.21555	315.4
268.27179	472.4
269.19766	301.5
269.22873	1566.4
271.20679	1287.2
271.24316	2264.5
272.24408	615.1
273.18643	457.6
273.22223	1646.3
273.25821	2049.1
274.26059	648.5
275.20203	1608.1
275.23752	5857.0
275.2731	1928.1
276.24149	1318.8
276.27887	424.8
277.21725	2199.3
277.25333	1523.6
277.28848	774.3
278.22235	775.2
279.23212	2004.8
283.20767	738.0
283.24405	1122.0
285.22195	1174.0
285.26755	1425.0
286.2684	363.6
287.20099	416.5
287.23819	2418.8
287.27435	1753.7
288.24088	451.5
289.21765	1152.1
289.25354	9476.2
289.28992	1262.3
290.22412	262.5
290.25717	2259.5
290.29532	376.1
291.233	2554.0
291.27072	1393.8
292.23465	654.8
293.24921	1941.4
294.25299	376.5
297.22223	599.4
297.2619	621.8
299.23871	1153.8
299.27399	1131.7
301.21371	749.7
301.25375	2276.2
301.29114	1033.2
302.25729	502.8
303.23193	1019.7
303.26886	5532.7
303.30569	615.1
304.23834	482.3
304.2735	1488.4
305.24857	2786.7
305.28568	977.9
306.25214	653.2
307.26413	2217.6
308.26926	458.9
311.2392	907.0
311.27924	562.2
312.24103	343.9
313.27225	2148.8
314.25745	422.8
315.2352	964.2
315.26855	2919.7
316.27341	674.7
317.24872	3194.2
317.28485	4902.2
318.25137	621.9
318.28741	973.4
319.26492	3378.5
320.26917	801.0
321.28021	1964.0
322.28455	488.1
325.25183	756.7
325.31387	501.7
327.26855	1017.4
327.30862	407.6
329.25058	1416.8
329.28439	1798.9
330.28955	522.3
331.2663	3120.0
331.29886	3002.3
332.26788	850.2
332.302	765.3
333.27951	2685.9
334.28409	569.4
335.26138	684.2
335.29529	1076.0
339.29056	3638.3
340.29306	1030.8
341.30621	22115.8
342.30997	6158.4
343.29602	1635.2
344.30222	406.8
345.28348	3429.0
345.30908	3097.1
346.3168	1331.0
347.2951	1832.7
348.30212	793.8
349.3071	887.8
351.2435	263.7
353.28503	749.8
355.30096	1021.2
356.31546	296.7
357.28976	1446.1
357.30859	1472.4
358.28806	406.9
359.32925	4417.4
360.33084	1484.1
361.31152	1855.8
362.31219	658.1
363.32239	1002.0
367.30704	440.7
369.31757	668.9
369.34518	597.4
371.33173	2107.3
372.30807	374.4
373.34604	6194.5
374.34903	1847.3
375.32803	1991.1
376.29443	480.9
377.3418	901.3
379.26843	263.3
381.31635	859.1
383.33493	798.8
384.35675	289.2
385.34595	2893.6
386.34995	848.5
387.36212	6437.0
388.36508	2130.1
389.34116	2254.7
390.34244	525.7
391.35666	701.6
395.33224	605.1
396.35928	361.8
397.35547	401.9
397.37177	401.0
399.3623	5047.7
400.36465	1100.1
401.3779	4659.3
402.38077	1377.6
403.28833	784.0
403.35745	3315.4
404.36047	1045.4
405.37238	1170.0
406.36539	332.2
409.34888	774.7
411.36002	609.2
413.37845	5387.1
414.38135	1784.1
415.36298	3237.0
416.37155	867.9
417.37341	5174.0
418.37741	2045.4
419.39029	978.0
420.39322	325.9
423.36359	634.9
424.37158	447.0
425.37753	763.4
426.35004	321.9
426.38358	270.0
427.39157	3071.2
428.39838	935.4
429.37384	2653.2
430.37949	1173.4
431.38956	4016.4
432.39227	1393.1
433.36441	527.3
433.40558	533.6
437.37845	672.3
439.39603	331.5
441.37375	2471.3
442.37408	782.0
443.38989	2479.1
444.39346	1081.0
445.36877	2787.8
446.36987	1216.5
447.38831	620.6
455.39008	1646.6
456.39529	821.7
457.4054	1798.2
458.42355	335.6
459.38419	3152.1
460.38638	1261.6
461.40295	929.6
465.39993	395.5
469.40677	878.3
470.4119	465.2
471.42395	632.2
473.40262	2660.1
474.40744	1179.2
475.42014	573.4
478.41098	370.9
479.41641	414.5
487.37317	1288.5
487.42227	1702.3
488.42688	795.8
489.38858	444.8
491.41037	472.0
493.43353	394.7
497.3912	477.6
497.47736	1413.4
498.47507	660.7
501.39056	2014.7
501.44684	835.1
502.3923	889.7
507.45874	3727.4
508.4606	1955.2
509.47308	1117.0
510.48276	456.6
513.46973	451.0
515.40863	1985.4
516.41144	784.6
523.45013	995.0
524.46143	515.9
525.4679	32456.2
526.47131	14092.6
527.48236	7383.6
528.48578	3361.8
529.42944	1627.8
530.42499	794.5
531.38428	272.1
535.49231	389.2
541.46069	1848.5
542.46069	778.2
543.47949	33383.9
544.48218	15557.2
545.49139	5402.8
546.49847	2015.5
547.49341	440.7
553.50098	2647.3
554.49957	1853.1
555.51379	377.4
557.45453	654.2
559.47333	1569.3
560.47778	750.9
561.49341	518.9
563.49719	543.5
571.51398	2727.3
572.51575	1433.2
577.52106	608.0
581.49316	2659.6
582.49841	1238.7
597.49084	419.2
598.47754	343.2
599.505	35698.2
600.50891	17407.2
601.51569	4509.4
602.52576	977.5
605.55603	707.5
615.49792	3385.4
616.50232	1411.7
617.51501	6418.0
618.51886	2582.2
619.52271	941.9
627.53522	2853.4
628.54346	1350.6
645.5473	472.4
723.55396	244.2
757.67169	603.0
766.42273	266.6
771.68555	637.5
772.69513	509.8
786.70392	272.8
791.72174	652.1
792.73163	459.1
793.73267	300.1
799.69263	359.3
865.76227	2543.5
866.76727	2013.3
867.76581	428.8
883.7771	16841.9
884.78088	12051.3
885.78516	3445.5
886.77722	570.6
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009JLV
PEPMASS=896.710571
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 461.4001) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009JLV
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JLV
SCANS=4158
ADDUCT=[M+H]+
EXACTMASS=895.703271289063
FORMULA=N/A
SPLASH=splash10-004j-0065342290-a1c2b5e66cc2aea9d236
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Ion Trap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap Velos
IONIZATION=ESI
CHROMATOGRAPHY=LC
181.08363	6.3
183.15939	9.0
185.14828	15.6
187.11655	81.1
189.18517	159.7
190.21022	14.1
191.07849	150.2
193.03612	21.5
194.98471	15.3
197.05836	29.4
198.12085	15.8
199.1188	27.6
201.08582	128.3
202.15736	39.3
203.14963	304.8
204.11746	7.9
205.08928	149.0
206.32469	12.9
207.06058	44.3
209.12637	52.0
210.1438	24.9
211.142	79.1
213.13748	150.1
215.06319	206.6
217.18379	344.5
219.1723	91.6
221.12222	91.1
223.18463	90.7
225.10846	100.6
226.49194	10.3
227.11618	193.2
229.20813	131.2
230.14932	4.9
231.16792	243.6
232.47662	8.1
233.22701	183.4
234.18994	10.0
235.15442	57.4
237.10764	55.3
238.15948	7.1
239.24161	76.4
241.16367	148.7
243.21361	190.1
244.39987	11.9
245.17477	228.4
245.78494	12.5
247.13667	122.4
248.09579	9.9
249.15698	51.3
251.23636	131.4
253.04584	161.8
254.2554	9.9
255.13297	154.5
257.19437	245.4
258.29437	16.0
259.21429	431.9
261.12491	140.0
263.06677	45.3
264.50323	3.2
265.21231	146.0
267.21332	111.4
269.17175	148.6
271.27307	299.2
272.30423	28.3
273.18417	370.5
274.41965	20.6
275.06693	64.9
275.69202	3.9
277.24048	64.3
278.10291	9.1
279.23523	100.9
281.18362	62.4
282.35083	6.4
283.20367	153.5
284.18066	7.4
285.20709	231.1
286.53491	32.7
287.2182	220.4
289.20593	60.3
290.36523	20.4
291.16254	217.5
293.16888	50.8
295.22061	110.3
296.46683	40.2
297.29248	175.3
299.29456	201.6
301.34705	195.8
303.25366	63.8
305.14194	66.9
306.08765	15.9
307.23907	210.7
308.0752	71.8
309.27539	153.3
310.10181	10.5
311.16461	162.2
312.03888	18.4
313.32864	227.2
314.3656	7.8
315.30856	270.1
317.18698	149.5
319.15961	70.5
321.21652	52.7
323.25577	64.9
325.24475	142.9
327.28775	311.8
329.28787	239.3
331.26709	71.9
333.26721	83.7
333.90012	3.5
335.34921	63.6
336.2175	8.6
337.31888	88.0
339.2702	224.7
340.31152	3.3
341.31464	270.2
342.28033	7.5
343.39374	64.3
345.29419	57.7
346.42816	15.4
347.28806	133.4
349.36044	43.2
350.16519	4.3
351.28265	74.0
353.38477	165.2
354.43436	11.2
355.3512	215.9
357.40308	87.5
359.27716	54.9
361.42236	35.4
363.34479	54.5
365.31323	119.7
367.49469	130.3
369.37695	191.0
370.36023	13.8
371.31226	111.1
373.28809	94.2
375.28738	166.3
376.37466	8.6
377.31845	50.8
379.5	99.1
380.50629	10.5
381.46198	201.2
382.3653	6.1
383.48288	175.1
385.26526	68.8
387.30197	92.6
389.34933	112.7
391.3125	49.0
393.40576	160.1
395.41412	174.7
397.48975	153.3
399.58917	42.9
401.29132	139.4
403.31451	26.3
405.37851	57.4
407.45844	121.9
408.20532	22.1
409.36713	310.6
411.49139	86.7
413.34259	22.2
415.34763	132.7
417.36676	55.6
419.358	36.1
421.51532	172.1
423.42139	124.1
425.40692	70.3
426.27527	3.3
427.36005	37.5
429.35388	115.2
431.28644	24.1
433.49988	46.8
435.46075	83.0
437.52808	113.1
439.33038	48.9
441.41785	60.3
443.41003	141.4
445.40692	35.2
447.40271	66.6
449.45935	131.0
450.09576	8.4
451.66962	90.4
453.36633	84.7
455.41541	153.2
457.42194	165.3
459.20227	5.3
461.47803	125.0
462.43988	9.0
463.54205	242.6
465.50409	93.3
467.44812	62.0
469.4621	199.4
471.34625	84.9
473.41229	2.9
475.50067	83.3
477.52637	301.0
479.55719	35.4
481.42773	111.6
483.42694	177.0
484.28326	2.4
485.53351	16.0
487.51831	40.1
489.56512	135.0
490.51453	99.8
491.57642	70.2
492.48578	97.4
493.45007	43.7
495.59821	99.7
497.39453	190.5
498.58197	6.8
499.6073	37.0
501.51056	15.4
502.43829	8.9
503.67322	55.5
504.42853	7.0
505.68365	68.1
507.41626	7.5
509.43982	168.3
511.54486	121.8
513.45312	72.6
515.72369	9.0
516.46936	7.9
517.61737	89.7
519.7868	23.8
520.54089	13.6
521.51685	111.8
523.44971	272.6
525.44904	286.3
527.47833	4.7
529.57916	44.7
531.63312	71.4
533.63519	213.6
535.48578	103.0
537.49432	287.5
539.47009	54.3
541.62384	17.6
543.76825	69.9
545.63336	365.0
546.4964	25.9
549.47174	96.3
551.57648	295.9
552.3407	6.9
553.43433	16.8
555.70819	22.8
557.58264	61.2
559.76709	18.7
561.37976	33.0
562.36639	16.3
563.5119	231.5
564.63452	12.2
565.5694	260.9
567.58453	6.5
568.60944	10.2
569.54291	28.2
571.55566	28.5
572.74683	13.5
573.57642	20.9
574.18866	25.7
575.56787	55.8
576.79132	10.0
577.56555	143.0
578.98431	55.2
579.63916	161.2
580.61572	8.1
581.58929	78.3
582.63666	15.2
583.5434	37.2
584.77539	25.8
585.74347	88.6
587.71375	9.1
588.78632	6.2
589.60022	70.1
590.83099	16.0
591.65997	236.2
593.54535	312.0
594.45996	5.8
595.69232	9.3
596.61523	19.2
597.60522	14.8
599.61487	53.6
600.81122	20.5
601.8949	31.5
602.77649	9.9
603.50604	87.6
605.59064	235.6
607.01184	15.1
607.68146	95.0
609.75769	3.3
611.60657	119.7
612.75067	31.4
613.68585	231.2
614.68817	86.6
615.72943	13.9
617.64386	96.9
619.51434	238.0
620.24652	11.1
621.71234	11.9
623.8429	22.7
624.49591	6.0
626.55646	51.7
627.67249	9.6
628.44678	33.2
629.72821	30.6
631.72632	89.9
633.53986	167.2
634.5827	14.9
635.58521	17.7
636.63141	24.0
637.82605	5.4
639.63727	55.3
640.54083	141.6
642.05072	4.5
642.78546	11.6
643.80505	18.9
645.6441	61.2
647.63995	80.8
649.02936	5.0
649.76251	18.7
651.73926	15.4
655.61957	20.8
657.6571	50.9
659.63031	153.6
660.80115	39.8
661.62256	355.2
663.83398	3.3
665.51154	23.1
667.4679	95.3
668.1485	27.7
671.61505	7.1
673.59515	157.6
675.79224	179.2
679.87689	5.3
682.69885	4.8
683.71808	13.6
685.79266	34.2
687.65442	263.3
688.37494	3.8
691.79889	13.5
694.74152	22.1
695.80121	5.9
697.60913	9.4
699.71466	77.8
700.72223	7.7
701.64886	107.8
703.7561	13.4
710.42157	3.4
711.88458	68.1
712.77441	25.5
713.73462	48.9
715.66864	132.4
717.71466	4.4
723.5824	21.2
727.73193	193.3
729.64435	409.9
730.26013	5.7
731.98578	27.9
733.659	50.9
738.04364	9.1
739.45856	35.1
741.76349	246.7
743.23932	9.9
743.89203	146.2
744.79773	12.3
745.74304	29.6
747.70557	8.4
751.88354	22.1
753.55432	42.0
755.68988	201.6
756.61462	3.5
757.80145	14.2
760.0578	11.1
764.80975	40.0
767.80646	48.8
769.74457	141.6
771.6778	18.3
777.96667	10.5
779.85437	36.7
783.65009	188.4
784.75549	8.9
785.62756	4.3
788.39886	9.5
792.11273	7.9
795.74023	79.5
797.72119	459.8
798.96814	16.7
799.99774	23.9
801.47644	13.2
802.96613	13.7
806.06116	3.0
808.87903	34.7
809.7514	115.2
811.7323	600.0
812.57037	17.4
814.60022	36.3
815.68738	18.6
816.49982	13.0
820.79388	17.0
823.81195	154.6
824.59528	10.2
825.86633	10.8
826.94489	4.1
831.8678	7.2
834.41046	48.9
836.67383	274.5
837.68341	418.7
838.84735	627.5
839.61591	32.4
840.75848	21.9
843.27863	4.1
843.91034	12.3
846.83594	3.8
847.88715	23.1
850.6723	34.0
851.74835	12.8
852.83148	38.5
853.73694	38.2
860.82965	55.1
861.90082	68.2
864.97278	32.6
865.7467	7.3
866.61981	7.8
868.02704	13.4
868.65558	22.7
877.92517	130.9
878.98615	483.7
879.82117	4483.8
880.62476	143.0
881.53314	4.5
895.92017	1893.0
896.91931	1324.9
897.9704	311.7
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009JLW
PEPMASS=899.593817
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 464.2833; sirius atomic difference: 32C, 36H, 2N, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009JLW
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JLW
SCANS=4159
ADDUCT=[M+H]+
EXACTMASS=898.586516885778
FORMULA=N/A
SPLASH=splash10-0002-9311000000-811eda94405bff1de427
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
62.60342	1048.7
62.60366	1694.8
62.60389	1977.4
62.60413	1710.0
62.60436	1044.2
67.0536	1812.6
67.05386	4809.2
67.05412	12613.8
67.05438	35296.2
67.05465	64253.5
67.05491	91650.7
67.05517	81476.9
67.05543	49332.5
67.05569	19393.7
67.05595	2519.0
67.26129	935.0
67.26156	1800.7
67.26182	2181.2
67.26208	1815.5
67.26234	991.1
69.03321	1330.2
69.03349	5122.8
69.03376	10411.5
69.03403	16143.1
69.0343	17437.9
69.03458	11891.0
69.03484	6069.3
69.03512	1154.4
69.06848	108.4
69.06876	2957.7
69.06902	2513.3
69.0694	4420.6
69.06967	9664.0
69.06995	26546.2
69.07021	51403.4
69.07049	77290.5
69.07076	75187.3
69.07103	47270.8
69.0713	20949.5
69.07158	3496.1
71.04795	1521.9
71.04823	2136.9
71.04852	1989.0
71.0489	3950.8
71.04918	11073.8
71.04946	21627.0
71.04974	32586.9
71.05003	31715.2
71.05032	19694.2
71.0506	8514.4
71.05088	1016.6
71.08498	1028.9
71.08527	2274.7
71.08556	6928.0
71.08584	13943.4
71.08612	21505.9
71.0864	21496.3
71.08669	13438.0
71.08698	5887.3
71.08726	526.6
79.05321	1335.3
79.05354	1929.9
79.05388	5095.5
79.05421	14899.6
79.05454	25676.6
79.05488	33011.5
79.05521	24996.0
79.05554	13972.3
79.05588	3532.7
79.05621	81.1
79.72481	1342.2
79.72514	2047.2
79.72549	2255.7
79.72582	1871.4
79.72616	1164.6
80.94777	1428.5
80.94812	2634.0
80.94846	3119.8
80.94881	2508.5
80.94915	1280.7
81.03262	785.0
81.03297	1798.5
81.03331	5490.0
81.03366	10651.4
81.034	16014.5
81.03435	15646.8
81.0347	9822.4
81.03504	4308.3
81.03539	365.4
81.06817	1661.2
81.06851	4102.7
81.06886	6144.4
81.06921	15157.3
81.06955	47542.3
81.0699	104650.0
81.07024	166782.3
81.07059	180910.2
81.07094	121856.6
81.07128	61969.1
81.07163	15579.5
81.07198	2227.6
81.07233	1628.1
82.51814	1635.0
82.5185	2442.6
82.51885	2522.3
82.51921	1823.2
82.51957	852.3
83.04865	676.3
83.04902	2020.4
83.04938	3400.9
83.04974	3853.8
83.05009	3065.6
83.05045	1638.7
83.08425	1624.7
83.08461	3743.7
83.08497	11789.7
83.08533	35588.8
83.08569	63091.3
83.08604	86306.1
83.0864	71867.2
83.08676	42730.1
83.08712	15692.1
83.08748	2864.3
85.02788	735.7
85.02824	2237.9
85.02862	3877.4
85.02899	4596.6
85.02937	3879.3
85.02973	2285.7
85.03011	879.8
85.06396	908.2
85.06433	2463.7
85.0647	6165.5
85.06507	9908.9
85.06544	10309.5
85.06582	6678.3
85.06619	2787.5
85.06657	1063.4
85.10043	1195.2
85.10081	4804.8
85.10118	8854.2
85.10155	12570.0
85.10193	10958.5
85.1023	6455.7
85.10267	2153.6
85.10304	1105.4
85.59408	1382.1
85.59445	2220.9
85.59483	2492.3
85.59521	1952.9
85.59558	950.4
86.0962	1109.9
86.09658	2066.1
86.09695	2389.8
86.09734	1751.9
86.09772	645.6
91.05309	688.2
91.0535	4001.8
91.05392	10590.4
91.05433	17708.8
91.05474	20659.7
91.05515	14683.6
91.05556	7935.7
91.05598	2336.8
91.05639	687.6
93.06854	1129.0
93.06897	5816.9
93.0694	19970.8
93.06982	36560.8
93.07025	51286.0
93.07067	44046.2
93.0711	26684.4
93.07153	10579.2
93.07195	2592.5
93.07238	593.0
95.04785	780.3
95.04829	2211.5
95.04873	6124.7
95.04917	10564.1
95.04961	12729.9
95.05005	9157.7
95.05049	4989.5
95.05093	1269.3
95.08347	2743.6
95.08392	4538.4
95.08435	13775.0
95.08479	48306.4
95.08524	111604.4
95.08567	180380.1
95.08611	199494.4
95.08656	136627.6
95.08699	71385.2
95.08743	20378.6
95.08787	5221.0
95.08831	2945.4
95.08875	1847.9
95.08918	4610.7
95.08961	13.0
96.89299	3155.9
96.89344	6610.3
96.89389	3944.5
96.89434	1067.4
97.02567	322.2
97.02612	5500.8
97.02658	7352.3
97.02703	24484.5
97.02748	90792.8
97.02794	265260.6
97.02839	451125.8
97.02885	574854.6
97.0293	439776.8
97.02975	255686.5
97.0302	83951.8
97.03065	22931.3
97.03111	7457.7
97.03156	5304.3
97.06376	1064.1
97.06421	3099.5
97.06467	8139.6
97.06512	11319.6
97.06557	9556.7
97.06602	5484.3
97.06647	2146.6
97.06693	771.6
97.09916	963.6
97.09962	2200.5
97.10007	8370.0
97.10052	28692.4
97.10098	55612.6
97.10143	82252.5
97.10188	75945.0
97.10234	47241.4
97.10279	20716.1
97.10325	5310.0
97.1037	1486.4
99.04062	1210.5
99.04108	7237.8
99.04155	20492.8
99.04202	26091.3
99.04249	50595.8
99.04295	178247.3
99.04343	576636.2
99.04389	1046469.1
99.04436	1456550.4
99.04482	1235458.9
99.0453	746287.8
99.04576	294420.4
99.04623	82236.9
99.04669	30481.9
99.04716	26490.3
99.04763	11738.7
99.0481	3550.2
99.07896	552.1
99.07943	1851.7
99.0799	5683.8
99.08037	9100.2
99.08083	10009.1
99.0813	6720.2
99.08177	2833.8
99.08224	1040.4
102.69645	1398.9
102.69694	2248.5
102.69743	2515.7
102.69793	1930.0
102.69843	927.3
103.0379	1534.1
103.03839	5728.4
103.03889	10163.5
103.03938	13078.7
103.03988	9948.5
103.04037	5690.4
103.04087	1747.8
103.04137	624.3
105.0685	3228.7
105.06902	14274.8
105.06953	27515.6
105.07004	39717.1
105.07055	34765.1
105.07106	21445.2
105.07157	9209.5
105.07208	3020.9
105.07259	1444.7
105.73893	1240.0
105.73945	2209.1
105.73997	2614.2
105.74048	2205.7
105.741	1306.3
107.04851	1671.0
107.04903	3304.0
107.04956	4018.8
107.05009	3229.9
107.05061	1625.3
107.08359	444.6
107.08411	5947.2
107.08463	21923.8
107.08516	39709.8
107.08569	54880.5
107.08621	46183.1
107.08674	28058.0
107.08727	11680.1
107.08779	3673.3
107.08832	870.4
109.06329	707.0
109.06383	2165.7
109.06437	4264.4
109.06491	8388.4
109.06545	5365.5
109.06599	3415.1
109.06654	1291.4
109.0989	1268.5
109.09944	5988.7
109.09998	25806.6
109.10052	63049.3
109.10107	103299.3
109.1016	116613.3
109.10214	81269.4
109.10268	43533.7
109.10323	13667.7
109.10377	4415.7
109.10431	2318.4
109.10485	987.7
111.0426	3252.0
111.04316	12300.3
111.04372	21825.8
111.04427	28797.5
111.04482	22629.8
111.04538	13324.7
111.04594	4813.1
111.04649	1609.2
111.07883	484.7
111.07939	3427.2
111.07994	7984.9
111.0805	12948.4
111.08105	13432.1
111.08161	8646.7
111.08216	4088.7
111.08272	1376.5
111.11481	409.9
111.11536	4232.5
111.11592	15109.1
111.11648	26511.9
111.11703	35024.4
111.11758	27717.7
111.11814	16218.2
111.1187	5772.0
111.11926	1195.1
111.3269	936.3
111.32745	1763.0
111.32801	2239.2
111.32857	2008.5
111.32912	1215.6
113.09484	799.6
113.09541	2279.1
113.09599	3797.9
113.09655	4210.2
113.09712	3223.6
113.09769	1631.0
114.50203	1200.2
114.50261	1994.6
114.50319	2235.2
114.50378	1754.5
114.50436	913.7
117.06827	1462.0
117.06887	5769.8
117.06947	11560.6
117.07007	17188.1
117.07067	15801.4
117.07127	9703.8
117.07187	4044.6
117.07247	693.4
119.08296	70.4
119.08357	2864.8
119.08419	13353.1
119.08481	27880.2
119.08543	42767.3
119.08604	41211.3
119.08665	26358.7
119.08727	12451.2
119.08789	4006.3
119.08851	1836.8
119.08913	1521.8
121.06312	1700.2
121.06375	6286.8
121.06438	11248.3
121.06502	15100.3
121.06565	12263.9
121.06628	7286.3
121.06691	2738.5
121.06754	865.5
121.09844	684.6
121.09908	4410.7
121.09971	19307.0
121.10033	44750.0
121.10097	72311.6
121.1016	78716.9
121.10223	53513.9
121.10287	28011.9
121.1035	8489.6
121.10413	2452.3
121.10476	1228.5
123.04247	910.3
123.04311	2362.8
123.04376	3997.3
123.0444	4531.3
123.04505	3501.3
123.0457	1711.0
123.04635	357.1
123.07872	1112.7
123.07937	2946.1
123.08002	6910.6
123.08067	9171.3
123.08131	7054.3
123.08196	3376.4
123.08261	1409.7
123.11425	270.4
123.1149	4904.3
123.11555	19564.1
123.1162	37217.9
123.11684	53590.3
123.11749	47101.6
123.11813	28940.1
123.11878	12312.0
123.11943	3917.1
123.12008	1709.0
123.12073	1166.6
125.09397	1195.5
125.09464	3469.0
125.0953	7046.2
125.09596	10552.5
125.09663	9554.8
125.09729	5722.6
125.09795	2130.2
125.09862	730.6
125.13048	904.4
125.13114	2465.9
125.13181	4549.0
125.13247	8719.9
125.13313	8031.9
125.1338	3614.5
125.13446	1539.9
129.06834	1012.6
129.06903	2117.9
129.06973	2898.7
129.07043	2715.3
129.07112	1658.8
131.08257	165.6
131.08328	3970.4
131.084	15519.2
131.0847	28303.1
131.08542	38805.7
131.08614	32006.3
131.08684	19336.7
131.08755	7783.6
131.08827	2758.8
131.08897	1140.7
133.06247	846.6
133.06319	4110.4
133.06392	8702.0
133.06465	13473.5
133.06537	12783.1
133.0661	7781.9
133.06683	3201.0
133.06757	468.1
133.09868	1565.3
133.09941	8832.2
133.10014	19510.2
133.10088	30893.4
133.10159	30991.9
133.10233	20104.9
133.10306	9956.9
133.10378	3241.1
133.10451	1145.0
135.07838	1092.5
135.07913	2997.5
135.07988	7627.6
135.08063	10376.0
135.08136	8743.9
135.08211	5037.9
135.08286	2101.5
135.0836	803.8
135.11394	1609.6
135.11469	12569.6
135.11543	37038.9
135.11618	62912.0
135.11693	76501.0
135.11766	56153.2
135.11841	31776.7
135.11916	10954.7
135.1199	3832.6
135.12065	1526.1
137.05731	2661.2
137.05807	11231.0
137.05884	20966.0
137.0596	29326.1
137.06036	24430.1
137.06111	14669.8
137.06187	5763.9
137.06264	1701.7
137.09479	1274.4
137.09555	2481.9
137.09631	3185.5
137.09706	2776.0
137.09782	1561.2
137.12961	631.9
137.13037	5735.6
137.13113	15281.0
137.1319	25605.5
137.13266	29493.7
137.13342	20882.0
137.13419	11465.4
137.13495	3874.7
137.13571	1142.8
138.97076	658.7
138.97154	1957.0
138.97232	5224.9
138.9731	9081.4
138.97388	10764.9
138.97466	7754.9
138.97543	2816.0
138.97621	917.1
139.10919	749.6
139.10997	2251.5
139.11075	4393.9
139.11153	8310.8
139.1123	5291.5
139.11308	3327.2
139.11386	1261.4
143.08342	1389.9
143.08423	3292.7
143.08505	6977.2
143.08586	9186.7
143.08667	5206.5
143.08748	3206.6
143.08829	1380.2
145.09799	730.7
145.09883	5331.6
145.09966	15422.0
145.10048	25977.4
145.10132	31696.2
145.10214	23464.7
145.10297	13268.4
145.10381	4382.3
145.10463	949.0
147.07686	270.2
147.07771	2697.7
147.07855	10309.2
147.07939	18283.3
147.08025	24248.3
147.08109	19220.6
147.08194	11289.2
147.08278	4002.0
147.08363	1280.1
147.11433	2219.6
147.11517	8086.7
147.11603	14486.1
147.11687	19387.5
147.11771	15381.1
147.11856	8926.9
147.1194	2919.8
147.12025	492.1
149.09428	776.4
149.09514	2216.0
149.09601	3497.2
149.09686	3653.5
149.09773	2633.1
149.0986	1259.9
149.12936	920.3
149.13022	8563.6
149.13109	20650.1
149.13196	33613.8
149.13281	35270.8
149.13368	23622.2
149.13454	12241.9
149.13541	4524.5
149.13628	2409.8
149.13713	2206.5
149.138	1505.5
151.07298	1505.6
151.07385	6025.8
151.07474	10686.0
151.07562	14057.7
151.07649	11099.7
151.07738	6488.4
151.07826	1930.5
151.07915	600.1
151.14493	277.1
151.14581	4844.9
151.1467	12973.9
151.14758	21703.3
151.14845	24108.3
151.14934	16518.6
151.15022	8698.3
151.15111	2698.2
151.15199	896.2
153.08952	1031.4
153.09042	2242.1
153.09132	2981.1
153.09222	2615.1
153.09312	1437.0
153.12547	1159.9
153.12637	2382.3
153.12727	3063.8
153.12817	2690.4
153.12907	1577.7
157.09808	838.8
157.09903	2101.8
157.09996	4713.9
157.10089	8281.9
157.10182	9361.1
157.10275	6414.4
157.1037	2365.9
157.10463	729.3
159.11365	1483.1
159.11461	7716.9
159.11555	14872.4
159.1165	21205.7
159.11746	18178.9
159.11841	11081.3
159.11937	4725.8
159.12032	1493.9
161.09334	1166.8
161.09431	2803.2
161.09528	6430.7
161.09625	10044.8
161.09721	9550.2
161.09819	6033.6
161.09915	2028.4
161.10013	612.8
161.12904	1072.0
161.13	4821.2
161.13098	11923.2
161.13194	19380.4
161.13292	21342.1
161.1339	14631.4
161.13486	7678.9
161.13583	2359.1
161.1368	767.9
163.0081	644.5
163.00909	1883.2
163.01007	2904.0
163.01106	3004.1
163.01205	2147.7
163.01303	1022.0
163.10982	1275.7
163.11081	2802.9
163.1118	3914.8
163.11279	3808.9
163.11377	2581.8
163.11476	1126.6
163.14507	3413.2
163.14604	12904.7
163.14703	22628.8
163.14803	29859.5
163.14902	23490.2
163.15001	13770.3
163.15099	5011.2
163.15198	1566.0
165.12523	806.1
165.12624	1985.6
165.12724	3102.3
165.12823	3337.2
165.12924	2555.0
165.13025	1369.1
165.16145	2367.7
165.16246	7170.7
165.16347	12303.1
165.16447	13944.1
165.16548	9706.8
165.16649	5248.0
165.1675	1420.9
171.06148	1042.5
171.06253	2236.4
171.0636	6944.2
171.06465	12072.2
171.06572	14466.5
171.06677	10221.5
171.06784	5415.4
171.06891	1424.8
171.11348	1083.5
171.11455	2820.7
171.1156	6512.2
171.11667	10337.1
171.11772	10206.0
171.11879	6481.6
171.11986	2186.2
171.12091	652.3
173.12872	391.0
173.12981	4762.1
173.13087	10508.9
173.13196	16306.0
173.13304	15290.6
173.13412	9491.1
173.13521	4220.0
173.13628	1309.5
175.14404	465.3
175.14514	5331.4
175.14624	12659.9
175.14734	20552.8
175.14844	21196.0
175.14954	14055.3
175.15063	7274.2
175.15173	2620.6
175.15283	1495.3
177.12459	1164.2
177.1257	2147.7
177.12682	3024.5
177.12793	3265.9
177.12906	2650.0
177.13017	1527.4
177.16072	5399.4
177.16185	12802.8
177.16296	20743.5
177.16408	20675.9
177.16521	13541.6
177.16632	6955.4
177.16743	2754.9
177.16855	757.3
179.10439	1459.8
179.10551	2499.8
179.10666	2995.7
179.10779	2570.5
179.10893	1500.8
179.13963	722.3
179.14076	1927.9
179.14191	3573.1
179.14304	4649.6
179.14418	4408.4
179.14531	3029.3
179.14645	1406.9
179.17717	1186.8
179.1783	2041.0
179.17944	2406.9
179.18057	1976.9
179.18172	1023.5
181.11987	1201.4
181.12103	2394.3
181.12219	3224.9
181.12334	3083.2
181.1245	2059.2
181.12566	851.4
184.06949	2529.1
184.07068	12127.3
184.07187	22487.7
184.07304	31315.9
184.07423	26288.8
184.07541	15988.8
184.0766	6857.4
184.07779	2478.7
184.07896	1368.8
185.12886	568.4
185.13005	4480.7
185.13124	9002.9
185.13245	13303.4
185.13364	12245.8
185.13483	7849.7
185.13603	3659.6
185.13722	728.0
187.14394	1107.1
187.14514	2690.5
187.14636	6964.8
187.14757	11560.6
187.14879	12725.9
187.15001	8665.9
187.15121	4504.9
187.15244	1489.3
189.12546	1371.4
189.12669	2526.0
189.12793	2924.5
189.12915	2226.2
189.13039	998.0
189.15953	844.2
189.16077	5488.4
189.16199	12084.3
189.16322	18920.9
189.16446	18518.4
189.1657	11936.6
189.16693	5841.9
189.16817	2081.0
189.1694	580.2
191.13988	1629.1
191.14113	3550.9
191.14238	5199.4
191.14363	5419.2
191.14488	4024.0
191.14613	2038.3
191.14738	724.5
191.17622	1075.2
191.17747	5144.1
191.17873	9224.4
191.17998	11571.7
191.18124	8542.8
191.1825	2939.2
191.18375	814.9
193.11925	1125.0
193.12053	2675.9
193.1218	4286.8
193.12306	4909.0
193.12434	4130.3
193.12561	2533.6
193.12689	1080.1
194.99567	1541.4
194.99696	7559.3
194.99826	13728.4
194.99954	18472.5
195.00084	14906.5
195.00214	8849.2
195.00342	3429.3
195.00471	1186.2
195.13461	1253.4
195.13591	3002.0
195.13721	4911.6
195.13849	5714.9
195.13979	4859.3
195.14108	3000.4
195.14238	1317.1
195.17212	701.7
195.1734	1832.9
195.1747	2568.0
195.17599	2313.9
195.17729	1336.9
199.14514	1672.8
199.14647	4127.7
199.14781	7466.4
199.14914	9484.1
199.15047	7079.6
199.15181	2883.6
199.15314	1078.2
200.9866	1531.2
200.98796	2792.3
200.98932	3280.8
200.99066	2516.9
200.99202	1059.7
201.15971	1401.7
201.16106	3518.1
201.16241	8017.8
201.16377	12685.2
201.16512	12216.6
201.16647	7678.2
201.16783	3551.7
201.16917	982.6
203.14047	1455.3
203.14185	3043.3
203.14322	4032.7
203.14459	3551.6
203.14597	1980.1
203.14734	476.8
203.17618	1184.6
203.17755	2830.5
203.17892	4173.1
203.1803	4096.0
203.18167	2612.1
203.18304	844.6
205.15479	1287.5
205.15617	4074.4
205.15756	7970.8
205.15897	11429.7
205.16035	9930.1
205.16174	5910.5
205.16315	2140.8
205.16454	719.0
205.19102	922.8
205.19241	2718.1
205.19382	6721.1
205.19521	9943.9
205.19659	8932.5
205.198	5376.9
205.19939	1812.5
205.20078	515.4
207.13338	1570.4
207.1348	8429.1
207.13622	16041.0
207.13762	22435.3
207.13904	18557.0
207.14046	11106.7
207.14186	4415.6
207.14328	1859.8
207.1447	1473.7
209.15091	1559.5
209.15234	2687.5
209.15378	3414.8
209.15521	3335.9
209.15665	2531.3
209.15808	1454.6
211.14633	1007.7
211.14778	2015.0
211.14923	2668.9
211.1507	2516.1
211.15215	1642.0
213.15863	919.4
213.16011	2348.1
213.16158	5327.7
213.16306	8914.0
213.16454	9960.4
213.16602	4790.3
213.16748	2593.6
213.16896	945.0
215.17441	1223.2
215.1759	2247.6
215.1774	6898.3
215.17889	11851.8
215.18039	13313.3
215.18188	9341.0
215.18338	5170.0
215.18489	973.5
217.15512	1666.2
217.15665	3898.1
217.15816	7989.3
217.15968	8682.3
217.16119	5544.5
217.16272	2486.5
217.16423	938.9
217.19156	998.6
217.19307	2773.9
217.1946	4628.6
217.19611	5352.2
217.19763	4462.8
217.19914	2646.7
217.20067	1091.3
218.99478	6528.4
218.99631	24600.4
218.99785	43079.6
218.99939	53957.7
219.00093	40731.5
219.00246	23915.9
219.004	9537.0
219.00554	4277.6
219.00708	1839.5
219.00861	1486.0
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219.17102	2372.1
219.17256	5214.8
219.1741	8379.1
219.17563	8306.9
219.17717	4002.3
219.17871	1989.0
219.18025	692.9
219.20796	794.2
219.2095	2074.5
219.21103	3057.1
219.21257	2947.2
219.21411	1901.3
219.21565	727.4
221.14886	12648.9
221.15042	45409.7
221.15198	78523.3
221.15353	100071.3
221.15511	76666.8
221.15666	45396.3
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221.1629	1318.2
221.18703	1408.0
221.18858	2601.0
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221.19327	993.4
223.16612	1088.4
223.16771	2311.1
223.1693	3135.8
223.17087	2925.1
223.17245	1822.9
223.17404	606.1
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227.17888	2608.2
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227.18213	2102.5
227.18375	969.6
229.19142	1198.0
229.19307	2829.0
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229.19637	3933.7
229.19801	2609.9
229.19965	1125.1
231.17078	3155.6
231.17244	8466.6
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231.17578	14667.5
231.17744	9781.0
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231.20746	1467.0
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231.2108	2368.6
231.21246	1811.3
231.21413	872.3
231.98143	794.1
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231.98479	2504.0
231.98647	2523.3
231.98814	1805.9
231.98982	855.1
233.18602	996.3
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233.18939	3752.1
233.19109	4256.0
233.19278	3518.1
233.19446	2065.7
233.19615	779.2
233.22066	941.2
233.22234	6247.4
233.22403	12381.0
233.22572	18078.0
233.2274	15996.6
233.2291	9923.9
233.23079	4444.5
233.23248	1053.7
235.16362	5110.4
235.16533	26612.7
235.16705	51772.7
235.16876	74811.5
235.17047	65499.5
235.17218	40775.2
235.17389	18378.4
235.1756	7601.2
235.17731	4439.4
235.17902	3145.0
235.18073	2244.2
235.18243	164.6
235.20035	596.5
235.20206	1756.2
235.20377	3277.6
235.20549	4148.9
235.2072	3717.7
235.20891	2312.6
235.21062	915.1
236.32326	907.3
236.32498	1938.3
236.32671	2753.1
236.32843	2832.2
236.33015	2128.7
236.33188	1108.1
237.09885	904.9
237.10057	1837.8
237.10231	2300.6
237.10403	1991.9
237.10577	1206.8
239.17648	800.4
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239.17999	2639.1
239.18175	2380.7
239.1835	1375.9
241.15538	1126.1
241.15715	1928.1
241.15894	2548.8
241.16071	2635.1
241.16249	2087.8
241.16426	1195.6
245.18396	789.7
245.18579	1939.9
245.18761	4560.9
245.18942	8325.1
245.19125	10497.6
245.19307	7796.5
245.19489	2971.1
245.19672	983.9
245.22221	930.7
245.22403	1960.3
245.22586	2799.3
245.22768	2895.9
245.22949	2157.3
245.23132	1026.9
247.16431	721.7
247.16615	2076.7
247.168	3871.5
247.16985	5005.9
247.17169	4711.8
247.17352	3238.4
247.17537	1577.2
249.17897	3233.0
249.18083	13722.6
249.18269	24543.6
249.18456	32662.9
249.18643	25890.9
249.18829	15412.8
249.19016	6259.5
249.19202	2846.7
249.19389	1255.9
249.21725	707.5
249.21913	1778.6
249.22099	2592.6
249.22285	2568.1
249.22473	1770.7
249.22659	783.6
251.23064	2842.3
251.23251	14634.1
251.23441	27661.2
251.2363	39121.4
251.23819	33466.4
251.24008	20723.7
251.24196	9412.3
251.24385	3931.6
251.24574	1808.3
251.24763	1089.7
255.20676	797.7
255.20869	1946.6
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255.21257	2644.7
255.21449	1659.7
255.21643	550.7
257.22195	808.0
257.22391	1707.8
257.22586	2440.2
257.22781	2503.0
257.2298	1825.9
257.23175	855.2
259.19977	746.9
259.20175	1997.7
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259.20572	4281.3
259.2077	3840.6
259.20969	2468.0
259.21164	1039.9
261.17844	661.6
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261.18243	3482.8
261.18445	4686.3
261.18646	4604.1
261.18845	3263.3
261.19046	1552.2
261.21649	876.8
261.21848	2101.7
261.22049	3326.9
261.2225	3687.3
261.22449	2903.5
261.2265	1538.3
261.25455	1089.9
261.25653	1966.3
261.25854	2280.8
261.26053	1804.8
261.26254	910.9
263.15961	1044.8
263.16162	1840.9
263.16364	2129.0
263.16568	1729.6
263.16769	936.5
263.19403	621.3
263.19604	2022.0
263.19809	4168.9
263.2001	8369.0
263.20212	8650.9
263.20416	4081.1
263.20618	1904.8
263.20819	507.2
269.22137	638.4
269.22348	1673.7
269.22559	2605.9
269.22766	2702.5
269.22977	1895.7
269.23184	786.7
273.18039	1306.2
273.18256	2511.6
273.18469	3331.3
273.18683	3196.5
273.18896	2192.5
273.1911	975.2
273.21466	1157.8
273.21683	2123.2
273.21896	5424.5
273.2211	8857.8
273.22324	8649.3
273.22537	3906.5
273.22751	1792.2
273.22968	513.6
275.02069	1178.4
275.02286	4982.6
275.02502	8873.1
275.02716	10965.3
275.02933	8391.0
275.03149	3134.1
275.03366	1196.0
277.2099	509.2
277.2121	1698.9
277.21429	3367.0
277.21649	4486.4
277.21866	4222.3
277.22086	2768.9
277.22305	1134.3
277.24576	1929.6
277.24792	9060.3
277.25012	16132.7
277.25232	20274.1
277.25452	15124.5
277.25668	8629.1
277.25888	3108.6
277.26108	1233.0
279.2637	1356.0
279.26593	2797.8
279.26813	3931.5
279.27036	3985.0
279.27255	2933.6
279.27478	1493.8
283.23676	753.9
283.23901	1759.1
283.24127	2688.5
283.24356	2964.3
283.24582	2514.0
283.24808	1659.8
287.19592	1048.9
287.19824	2138.7
287.20053	2879.7
287.20285	2727.8
287.20517	1746.1
287.20746	582.1
287.26981	1342.5
287.27213	2330.0
287.27444	2743.7
287.27673	2310.6
287.27905	1358.1
291.18918	674.5
291.19156	1838.3
291.19391	2980.9
291.19626	3252.0
291.19861	2339.3
291.20099	903.4
291.26227	327.6
291.26462	3998.7
291.26697	7521.7
291.26935	9955.7
291.2717	7680.9
291.27405	2818.9
291.2764	902.7
293.02798	1327.7
293.03036	10966.1
293.03275	25514.8
293.03513	41034.0
293.03751	41829.3
293.03989	27356.9
293.04227	13797.5
293.04465	4818.6
293.04703	2011.6
293.05051	2031.5
293.05289	990.9
293.27905	1528.7
293.28143	2726.1
293.28381	3316.3
293.28619	2850.7
293.28857	1667.2
301.2095	790.9
301.21198	2117.1
301.21445	3409.6
301.21692	3633.3
301.21942	2571.2
301.22189	1073.6
303.2605	727.7
303.263	2080.2
303.26553	4895.6
303.26804	8180.6
303.27054	8647.2
303.27304	4335.1
303.27554	2154.2
303.27805	704.9
305.20605	1164.4
305.20859	2357.1
305.21112	3098.2
305.21365	2856.6
305.21619	1834.7
305.21872	733.8
305.27942	1421.6
305.28195	2343.1
305.28448	2760.8
305.28702	2443.4
305.28955	1664.7
311.03787	687.9
311.04047	9264.4
311.04309	20829.8
311.04568	32834.8
311.04828	31917.9
311.05087	20633.1
311.0535	10178.8
311.05609	3821.8
311.05869	1949.6
311.06131	1742.6
311.0639	949.1
311.26837	1553.8
311.27097	2838.8
311.27359	3672.3
311.27618	3535.9
311.27878	2577.1
311.2814	1380.0
315.263	2928.3
315.26566	7751.3
315.26831	12761.1
315.27097	13017.2
315.27362	8580.2
315.27628	4400.9
315.27893	1152.6
317.27713	1335.0
317.27982	2757.6
317.28247	5958.2
317.28516	8426.0
317.28784	4951.2
317.29053	2681.0
317.29321	860.9
319.29166	1015.8
319.29437	2747.5
319.29709	5888.1
319.2998	9067.3
319.30249	8109.1
319.30521	3519.6
319.30792	1327.1
328.55374	973.9
328.55655	2043.0
328.55939	2420.2
328.56219	1810.0
328.56503	789.0
329.27386	1238.9
329.2767	10269.6
329.27954	21800.1
329.28238	33569.4
329.28522	31964.4
329.28806	20484.0
329.29089	9962.9
329.29373	3612.8
329.29654	1568.7
331.29086	829.2
331.29373	2053.0
331.29657	3781.3
331.29944	5068.6
331.30231	5006.8
331.30518	3614.5
331.30801	1828.3
331.31088	600.6
333.27313	3244.1
333.27603	7382.6
333.2789	11619.2
333.2818	10707.4
333.28467	6580.9
333.28757	2077.0
333.29047	582.0
333.30777	1014.7
333.31067	2240.0
333.31354	3278.5
333.31644	3449.0
333.31931	2689.5
333.3222	1550.7
335.26743	921.4
335.27036	2114.4
335.27325	2854.4
335.27615	2602.4
335.27908	1587.7
339.25974	987.3
339.2627	2201.1
339.26566	3461.4
339.26865	3966.3
339.27161	3320.8
339.27457	1957.4
339.27753	713.8
343.25134	830.7
343.25436	1833.4
343.25739	4370.7
343.26041	8165.7
343.26343	11533.3
343.26642	10733.7
343.26944	6935.9
343.27246	1985.9
343.27548	346.1
343.28864	253.1
343.29166	8988.5
343.29468	21018.0
343.2977	33375.2
343.30072	32195.4
343.30371	20764.4
343.30673	10165.5
343.30975	3817.1
343.31277	1867.3
343.3158	1686.3
345.30862	1385.8
345.31168	2700.7
345.3147	3554.4
345.31775	3362.8
345.3208	2275.2
345.32382	1022.8
347.28406	2661.3
347.28714	16100.7
347.29019	30382.4
347.29327	42049.5
347.29633	34482.6
347.29941	20760.9
347.30249	8842.4
347.30554	4176.0
347.30862	2433.2
347.31168	1201.7
349.26532	1426.3
349.2684	3105.1
349.27151	4898.5
349.2746	5673.7
349.27771	4831.6
349.28079	2922.8
349.28391	1162.4
353.27466	1062.6
353.27783	2706.5
353.28098	4665.7
353.28412	5575.8
353.28726	4698.2
353.29041	2700.9
353.29358	1087.6
353.29987	1673.8
353.30301	2519.2
353.30615	2615.2
353.30933	2000.2
353.31247	1164.1
357.26819	3936.9
357.27139	21435.9
357.27457	40486.9
357.27777	56909.0
357.28098	48204.5
357.28418	29763.9
357.28738	13564.8
357.29059	5740.0
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357.297	1327.2
361.26422	1665.2
361.26749	7839.7
361.27075	14277.4
361.27402	19091.1
361.27725	14771.3
361.28052	8439.4
361.28378	3016.5
361.28702	659.1
361.29935	2132.6
361.30261	11452.6
361.30585	22041.0
361.30911	31640.2
361.31238	26663.4
361.31564	16271.1
361.31888	7123.1
361.32214	2863.2
361.32541	1130.3
371.28342	4598.4
371.2868	22587.5
371.29019	42444.4
371.29358	59624.3
371.297	50710.5
371.30038	31226.6
371.30377	14000.7
371.30716	5832.0
371.31055	2633.2
371.31396	1800.0
375.27841	10887.1
375.28186	48838.4
375.28531	87409.0
375.28876	116348.5
375.29221	92833.6
375.29565	56134.6
375.2991	23834.7
375.30255	10904.0
375.306	5465.5
375.30945	2381.6
375.3129	2169.0
389.2934	9063.1
389.29703	39465.2
389.30066	71305.0
389.30432	96566.1
389.30795	78663.3
389.31161	47678.2
389.31525	20408.0
389.31888	8457.1
389.32254	3442.9
389.32617	331.2
439.19229	1360.2
439.19666	2154.8
439.20102	2515.3
439.20541	2218.2
439.20978	1412.8
471.23392	1176.6
471.23877	2380.0
471.24362	3373.3
471.24847	3523.2
471.25333	2709.9
471.25818	1412.7
489.23965	836.1
489.24478	2031.2
489.24991	3602.9
489.25504	4603.7
489.26019	4268.0
489.26532	2752.6
489.27045	1062.3
491.03586	1309.8
491.04102	2132.9
491.04617	2430.8
491.05133	1958.5
491.05652	1014.7
511.2673	1048.6
511.2728	2394.0
511.27829	3262.1
511.28375	2959.2
511.28925	1739.9
515.26031	1293.2
515.26587	2761.5
515.27142	3788.5
515.27698	3611.6
515.28253	2375.1
515.28809	1017.4
563.27643	171.9
563.28278	4042.9
563.28912	7819.1
563.29547	10655.1
563.30182	8432.1
563.30817	3072.4
563.31451	990.6
571.94794	1519.5
571.95447	2520.6
571.96094	3074.2
571.96741	2838.5
571.97388	1913.0
581.28271	1621.1
581.28937	7417.0
581.29602	13290.4
581.30267	16884.8
581.30933	12531.8
581.31598	6996.0
581.32257	2359.5
581.32922	790.0
589.25085	986.0
589.25763	1940.8
589.2644	2601.6
589.27118	2474.9
589.27802	1746.0
589.29156	1231.1
589.29834	5903.8
589.30511	10514.8
589.31189	12993.4
589.31873	9503.2
589.3255	5279.6
589.33228	1447.4
594.86743	1549.8
594.87427	2382.5
594.88116	2554.5
594.88806	1993.8
594.89496	1086.7
603.31042	4021.9
603.31744	9179.9
603.32452	14127.3
603.33154	12603.8
603.33856	7635.0
603.34558	3258.7
603.3526	694.6
607.29175	146.3
607.29889	4097.1
607.30597	12537.2
607.31305	21404.5
607.32013	25548.4
607.32727	18310.0
607.33435	10035.9
607.34143	3282.7
607.34857	1202.4
621.31317	3708.8
621.3205	10213.8
621.32788	17280.8
621.33521	19189.1
621.34253	13370.4
621.34991	7325.6
621.35724	2889.0
621.36456	477.2
649.82263	1222.6
649.83051	2196.3
649.83832	2999.9
649.84619	3141.4
649.85406	2428.5
649.86194	1247.8
751.86359	1286.7
751.87335	2180.7
751.88312	2626.1
751.89294	2306.3
751.90271	1386.8
807.51373	4623.8
807.52466	20689.3
807.53552	38409.5
807.54639	52691.9
807.55731	43141.8
807.56818	26056.3
807.57904	10834.6
807.58997	4616.1
807.60083	2487.6
807.61169	2061.3
807.62262	272.1
839.42029	1271.9
839.43182	2125.4
839.44336	2507.1
839.4549	2165.7
839.46643	1312.3
898.1391	1569.3
898.15186	2527.9
898.16461	2747.2
898.17743	2073.7
898.19019	986.6
899.50665	5113.5
899.51947	9209.4
899.53229	8439.1
899.54504	4661.9
899.55322	7406.0
899.56598	28197.9
899.5788	57923.6
899.59161	86366.4
899.60437	79631.1
899.61719	49864.6
899.63	22710.4
899.64282	8393.2
899.65558	4347.5
899.6684	2078.3
899.68121	1548.1
929.05688	1140.6
929.07031	2084.5
929.08374	2505.9
929.09717	2119.0
929.1106	1205.9
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009JLX
PEPMASS=916.789917
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 481.4794; sirius atomic difference: 31C, 63H, 1N, 2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009JLX
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JLX
SCANS=4160
ADDUCT=[M+H]+
EXACTMASS=915.782616992188
FORMULA=N/A
SPLASH=splash10-0h00-0222049024-f45ff75ce0908279e6fa
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=Bruker Daltonics maXis series
IONIZATION=ESI
CHROMATOGRAPHY=LC
95.08491	1992.0
95.5024	42.0
97.06409	206.0
97.10139	962.0
98.10442	184.0
99.07867	82.0
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105.06892	390.0
107.04689	48.0
107.08443	402.0
108.08739	114.0
109.10103	1872.0
110.10195	114.0
111.07932	270.0
111.11606	424.0
111.88415	58.0
113.09483	302.0
115.07318	64.0
117.06447	78.0
117.09238	88.0
119.08566	164.0
120.08866	96.0
121.10157	724.0
122.10334	58.0
123.07992	180.0
123.11721	830.0
125.13113	336.0
126.13288	82.0
127.11122	228.0
127.14665	120.0
131.08371	130.0
133.10091	654.0
134.10524	116.0
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136.11778	42.0
137.13179	416.0
138.13763	110.0
139.11351	124.0
139.14838	50.0
141.32581	42.0
145.10106	394.0
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148.12102	104.0
149.09473	200.0
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151.11209	196.0
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153.8195	70.0
157.09984	90.0
159.11673	242.0
161.13252	832.0
163.08495	44.0
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166.16635	100.0
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168.14906	96.0
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201.1646	96.0
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206.16005	90.0
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224.15509	82.0
225.22827	112.0
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236.20956	44.0
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239.09369	78.0
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242.19978	102.0
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244.2141	78.0
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246.2285	70.0
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248.20366	116.0
249.22285	88.0
249.25208	82.0
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252.16571	56.0
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257.19025	86.0
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259.20544	1284.0
260.2103	520.0
260.23239	40.0
261.10852	38.0
261.22049	1826.0
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262.22708	330.0
262.34979	48.0
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263.20792	144.0
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263.94693	42.0
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265.10492	118.0
265.25256	454.0
265.39447	68.0
266.09714	46.0
266.22321	74.0
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273.25644	412.0
275.19461	78.0
276.23798	66.0
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280.23627	108.0
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297.22241	54.0
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1453.67993	40.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009JLY
PEPMASS=916.793518
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 481.483; sirius atomic difference: 31C, 63H, 1N, 2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009JLY
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JLY
SCANS=4161
ADDUCT=[M+H]+
EXACTMASS=915.786218066406
FORMULA=N/A
SPLASH=splash10-0fi0-1432049014-3b1df926937c39d3fb9a
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=Bruker Daltonics maXis series
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
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BEGIN IONS
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85.06584	1779.9
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85.10046	915.9
85.10083	2708.1
85.1012	6648.6
85.10157	10296.7
85.10194	9504.8
85.10232	5704.4
85.10269	2121.4
85.10307	739.3
91.05312	1334.0
91.05353	3999.9
91.05394	8257.2
91.05435	12836.2
91.05476	13131.7
91.05518	8607.9
91.05559	4294.4
91.056	1556.0
93.06864	1386.7
93.06907	4788.3
93.0695	13626.6
93.06992	23113.1
93.07034	29454.3
93.07077	22492.7
93.0712	12846.8
93.07162	3661.6
93.07205	185.3
95.04875	1156.0
95.04919	2346.3
95.04963	3033.2
95.05007	2804.0
95.05051	1923.8
95.05095	965.7
95.08354	1660.9
95.08398	2811.5
95.08442	7603.3
95.08486	24340.5
95.0853	50133.4
95.08574	77618.8
95.08618	78584.1
95.08662	50693.0
95.08706	24154.1
95.0875	5701.1
95.08794	570.8
96.0191	1310.9
96.01955	2240.5
96.02	2718.4
96.02044	2457.5
96.02089	1632.1
97.02524	190.3
97.02569	3778.9
97.02615	1952.0
97.02666	2820.6
97.02711	6734.6
97.02757	21429.6
97.02802	51347.8
97.02847	84041.8
97.02893	97180.1
97.02938	68475.8
97.02983	36615.6
97.03029	9729.5
97.03074	1157.1
97.06423	972.2
97.06469	2005.7
97.06514	2532.8
97.06559	2143.4
97.06605	1141.9
97.09928	1661.3
97.09974	2024.7
97.10019	4785.5
97.10065	14020.9
97.1011	25242.0
97.10155	35016.1
97.10201	29291.9
97.10246	17188.4
97.10291	5837.4
97.10337	625.1
99.04165	2290.8
99.04212	5595.7
99.04259	14052.4
99.04305	41078.2
99.04352	116193.9
99.04399	197800.0
99.04446	257036.0
99.04492	200365.3
99.04539	116769.8
99.04586	36961.5
99.04633	6504.0
99.07993	1122.6
99.08039	2091.3
99.08086	2629.5
99.08132	2327.7
99.08179	1371.5
100.04634	1077.6
100.04681	2471.5
100.04729	3728.1
100.04776	3961.6
100.04823	2963.5
100.04871	1423.2
103.03792	965.3
103.03841	2405.2
103.03891	3739.8
103.03941	4012.2
103.0399	3008.8
103.0404	1476.5
105.06822	1479.0
105.06873	5134.6
105.06924	14642.9
105.06976	25021.9
105.07027	31754.2
105.07078	23959.5
105.07129	13497.4
105.0718	3684.3
105.07231	162.7
107.04801	1536.9
107.04854	3466.2
107.04906	5371.4
107.04958	5977.1
107.05011	4872.8
107.05064	2872.2
107.05116	1161.4
107.0838	872.9
107.08433	4324.1
107.08485	13088.2
107.08538	22498.8
107.08591	27793.6
107.08643	20182.5
107.08695	10897.0
107.08748	2609.4
107.08801	59.6
109.06386	1471.3
109.0644	2593.8
109.06493	3153.2
109.06548	2817.9
109.06602	1856.2
109.06656	841.8
109.09903	1129.9
109.09957	4061.9
109.10011	14108.3
109.10065	29952.5
109.1012	46972.7
109.10173	48345.4
109.10227	31485.7
109.10281	15254.3
109.10336	3591.8
109.1039	271.6
111.04242	1843.8
111.04298	5401.9
111.04353	11372.3
111.04409	17689.0
111.04464	18012.5
111.0452	11282.0
111.04575	4904.7
111.04631	327.8
111.11496	1146.8
111.11552	2171.9
111.11607	6981.3
111.11662	12174.6
111.11718	14280.5
111.11774	9931.3
111.11829	5095.9
111.11885	1555.5
113.00422	1100.2
113.00479	2588.0
113.00536	3883.8
113.00593	4035.0
113.0065	2915.7
113.00707	1357.1
117.06827	1343.3
117.06887	3301.9
117.06947	6965.4
117.07007	9260.1
117.07067	5230.3
117.07127	2919.6
117.07188	1004.7
119.08312	895.1
119.08374	3908.0
119.08436	13186.2
119.08498	23920.8
119.08559	33086.3
119.0862	27610.4
119.08682	16308.4
119.08744	5921.7
119.08806	1082.8
121.06252	833.8
121.06315	2266.2
121.06378	6022.6
121.06441	10014.3
121.06504	11342.7
121.06567	7774.8
121.06631	3943.5
121.06694	1491.3
121.0986	1431.3
121.09923	4287.8
121.09986	13602.9
121.10049	25835.5
121.10113	38080.8
121.10176	35438.9
121.10239	21920.3
121.10303	9506.3
121.10365	1834.7
123.07875	1230.6
123.0794	3052.7
123.08005	4934.1
123.0807	5587.8
123.08134	4500.6
123.08199	2492.8
123.08264	917.3
123.11454	1739.2
123.11518	4606.9
123.11583	12271.3
123.11648	20690.4
123.11713	25095.4
123.11777	18054.1
123.11842	9636.1
123.11907	2315.7
123.11972	333.3
129.06837	1278.8
129.06906	2355.1
129.06976	3042.4
129.07047	2833.9
129.07115	1861.7
129.07185	766.8
131.08278	1016.4
131.0835	5217.9
131.0842	13945.4
131.08492	23497.8
131.08563	27765.1
131.08633	19767.5
131.08705	10679.8
131.08777	2984.2
131.08847	360.6
133.06322	1117.5
133.06395	1953.8
133.06468	2487.1
133.0654	2335.2
133.06613	1559.1
133.09827	330.1
133.09898	2273.7
133.09972	8222.5
133.10045	15466.7
133.10118	22253.3
133.1019	19568.3
133.10263	11715.9
133.10336	4479.4
133.1041	446.5
135.07916	1761.4
135.07991	2930.7
135.08066	3188.1
135.08141	2358.7
135.08214	1132.8
135.1136	1229.8
135.11435	2433.1
135.1151	7672.0
135.11584	15221.0
135.11658	23038.4
135.11732	22189.9
135.11807	13842.6
135.11882	6084.9
135.11957	1099.2
136.93739	1090.6
136.93816	4658.6
136.9389	10552.6
136.93967	16784.6
136.94043	17966.8
136.94119	12029.5
136.94196	6046.1
136.9427	1199.6
137.05608	903.8
137.05684	2055.2
137.0576	7071.4
137.05836	18126.7
137.05913	30073.5
137.05989	35485.7
137.06064	25178.2
137.0614	13440.9
137.06216	3424.5
137.06293	205.7
137.12984	1395.2
137.1306	4263.3
137.13136	8662.7
137.13213	13070.0
137.13289	12542.1
137.13365	7949.6
137.13441	3598.5
137.13518	1260.0
143.08345	1262.8
143.08427	2869.3
143.08508	4082.5
143.08589	4017.2
143.0867	2751.6
143.08751	1226.8
145.09752	279.8
145.09834	2312.1
145.09917	8613.6
145.10001	17387.8
145.10083	26576.5
145.10165	25942.7
145.10249	16434.1
145.10332	7573.8
145.10414	1458.6
147.07715	696.5
147.07799	3806.6
147.07884	10205.9
147.07968	17175.0
147.08052	20248.9
147.08138	14611.8
147.08221	8079.5
147.08307	2530.9
147.08391	1263.2
147.11354	966.3
147.11438	2247.5
147.11523	5941.0
147.11607	9984.0
147.11693	11075.2
147.11777	7369.4
147.11862	3541.8
147.11946	1204.4
149.12971	1521.7
149.13058	6378.0
149.13145	11747.4
149.13231	16294.8
149.13318	13655.4
149.13405	8108.4
149.1349	3042.5
149.13577	1193.8
151.07301	1066.1
151.0739	2404.5
151.07477	3471.0
151.07565	3497.4
151.07654	2455.6
151.07741	1102.4
151.14526	586.7
151.14613	2051.9
151.14702	3980.6
151.1479	5132.8
151.14879	4613.5
151.14966	2816.8
151.15054	1084.3
157.09813	906.7
157.09906	2608.3
157.09999	6213.7
157.10092	9308.9
157.10187	8236.2
157.1028	3756.1
157.10373	1536.7
159.11311	990.9
159.11406	2630.8
159.11501	6893.9
159.11597	11562.7
159.11691	13564.5
159.11787	9718.4
159.11882	5252.8
159.11977	1266.1
161.09338	1801.6
161.09435	3652.5
161.09532	5361.3
161.09628	5884.4
161.09726	4870.3
161.09822	2994.5
161.0992	1334.4
161.12927	1425.8
161.13023	4853.3
161.13121	9165.2
161.13217	13084.8
161.13315	11347.5
161.13411	6746.7
161.13509	2465.6
161.13606	1104.0
163.14444	656.5
163.14543	3388.5
163.14642	8779.1
163.14742	14546.2
163.14841	15866.4
163.14938	10484.9
163.15038	5077.1
163.15137	1017.0
165.16251	1444.8
165.16351	2178.6
165.16452	2420.5
165.16553	1970.1
165.16653	1101.5
171.06363	1505.6
171.0647	2563.5
171.06575	2846.5
171.06682	2118.6
171.06789	988.1
171.11246	703.4
171.11353	2014.9
171.11458	5460.2
171.11565	9264.4
171.11671	10779.9
171.11777	7704.2
171.11884	3182.8
171.11989	1183.7
173.12927	725.7
173.13036	2165.9
173.13142	3842.6
173.13251	4670.7
173.13359	4061.4
173.13467	2492.9
173.13576	995.0
175.1093	1753.8
175.1104	3667.0
175.11151	5150.4
175.11261	5144.9
175.11371	3668.4
175.11481	1798.1
175.1445	1839.9
175.1456	7793.2
175.1467	15035.0
175.1478	21562.3
175.1489	18428.2
175.14999	11084.3
175.15109	4221.7
175.15219	966.8
177.16153	1657.7
177.16264	3201.0
177.16376	3929.4
177.16489	3287.9
177.166	1812.3
179.1772	1808.1
179.17834	3173.4
179.17947	3818.4
179.18062	3259.0
179.18176	1899.3
179.18289	634.7
181.11992	1429.2
181.12108	2318.3
181.12222	2685.2
181.12338	2215.0
181.12454	1183.0
184.07016	1821.2
184.07133	3670.5
184.07253	5086.1
184.07372	5089.8
184.07489	3664.6
184.07608	1804.7
185.12891	996.9
185.1301	2836.9
185.13129	5035.4
185.13248	8959.3
185.13368	5186.1
185.13487	3058.5
185.13606	1140.4
187.14519	1896.4
187.14641	4114.6
187.14761	5684.3
187.14883	5466.6
187.15005	3710.9
187.15126	1721.2
189.12427	875.5
189.1255	2102.7
189.12674	2903.6
189.12796	2704.2
189.1292	1683.5
189.16005	1274.2
189.16129	3350.6
189.16251	7004.3
189.16374	10186.7
189.16498	8607.1
189.16621	3567.4
189.16745	1372.2
191.13991	1786.0
191.14117	3534.5
191.14243	4744.5
191.14368	4464.9
191.14493	2887.6
191.14618	1165.0
193.11929	700.1
193.12056	2069.4
193.12184	3349.1
193.12311	3626.4
193.12439	2692.6
193.12566	1279.7
195.13596	1885.2
195.13725	3204.3
195.13853	3736.3
195.13983	3133.2
195.14113	1864.7
199.14519	777.6
199.14651	1967.5
199.14786	2729.9
199.14919	2451.9
199.15051	1372.9
201.15976	1356.8
201.1611	2991.5
201.16246	4632.5
201.16382	5263.6
201.16516	4407.0
201.16652	2631.6
201.16788	1103.0
203.17485	917.3
203.17622	2397.5
203.1776	4060.1
203.17897	4922.1
203.18034	4381.8
203.18172	2811.1
203.18309	1201.7
205.15483	1714.7
205.15622	3828.5
205.15762	8060.7
205.15901	9652.2
205.1604	4972.7
205.1618	2727.8
205.16319	954.2
205.19246	969.1
205.19386	2037.0
205.19525	2477.7
205.19664	1951.9
205.19804	945.8
205.24127	1255.5
205.24266	2385.4
205.24405	3198.1
205.24545	3170.0
205.24684	2310.5
205.24825	1146.6
207.13315	1577.6
207.13457	5046.8
207.13599	10701.8
207.13739	16686.8
207.13881	16913.1
207.14023	10709.3
207.14163	4843.8
207.14305	781.4
213.16016	1066.4
213.16164	2359.9
213.1631	3328.7
213.16458	3322.4
213.16606	2365.9
213.16754	1123.0
215.17445	1550.6
215.17595	3913.2
215.17744	7661.7
215.17894	10557.1
215.18045	8199.3
215.18195	4613.6
215.18344	1502.8
216.9608	1267.8
216.96233	5656.6
216.96384	11922.4
216.96535	18415.0
216.96687	17730.1
216.96838	11143.1
216.96989	5077.1
216.97142	1207.1
217.15366	723.9
217.15518	2419.1
217.15669	4740.2
217.15822	9055.5
217.15973	7656.3
217.16125	3524.3
217.16277	1392.3
217.1916	1401.3
217.19313	2667.1
217.19464	3515.1
217.19617	3320.2
217.19768	2214.7
217.1992	941.1
219.16953	1546.6
219.17107	3417.7
219.17261	5182.3
219.17415	5615.5
219.17569	4341.4
219.17723	2274.0
219.17876	728.8
221.14346	1377.1
221.14502	2104.4
221.14658	3139.8
221.14813	10177.2
221.1497	35016.4
221.15126	69447.1
221.15282	104840.4
221.15437	100268.6
221.15593	63276.4
221.1575	28947.3
221.15906	7594.0
221.16061	1893.7
221.16217	1161.2
229.18983	1140.2
229.19148	2811.0
229.19312	4743.5
229.19476	5672.1
229.19641	4935.8
229.19806	3096.8
229.19971	1335.7
231.16916	630.5
231.17084	1941.0
231.1725	3320.1
231.17416	3764.2
231.17583	2906.7
231.17751	1412.7
231.20584	844.2
231.20752	1919.6
231.20918	2789.5
231.21085	2832.9
231.21251	2001.0
231.21419	861.8
232.86888	1572.2
232.87056	2438.5
232.87225	2621.8
232.87393	2026.4
232.87563	1064.7
233.18439	621.6
233.18608	1931.0
233.18776	3669.0
233.18945	4808.1
233.19115	4603.5
233.19283	3269.8
233.19452	1698.7
234.96962	374.9
234.97133	3030.5
234.97304	10345.0
234.97475	18799.1
234.97646	25791.8
234.97815	21329.0
234.97986	12638.5
234.98157	4594.3
234.98328	981.4
235.16246	1008.0
235.16417	6509.0
235.16588	16591.5
235.16759	27539.2
235.16931	30811.3
235.17102	21117.7
235.17273	10990.8
235.17444	3203.4
235.17615	756.9
235.20212	974.2
235.20383	2089.5
235.20554	2961.3
235.20724	3036.6
235.20895	2304.2
235.21068	1264.5
236.33882	988.0
236.34055	1995.8
236.34227	2690.7
236.34399	2536.5
236.34572	1597.6
236.4319	1207.3
236.43362	1957.7
236.43535	2590.5
236.43707	2836.7
236.4388	2463.3
236.44052	1621.3
236.44397	1069.3
236.44569	1918.6
236.44742	2712.6
236.44914	2722.2
236.45087	1963.8
236.45259	1028.2
245.18584	1594.5
245.18767	3207.4
245.18948	4221.5
245.19131	3942.8
245.19313	2601.1
245.19495	1135.9
249.17624	1432.7
249.1781	3374.1
249.17996	12415.7
249.18182	26995.7
249.1837	42428.2
249.18556	43053.2
249.18742	27799.9
249.18929	13211.9
249.19116	3604.0
249.19302	1273.3
252.80482	1043.7
252.80673	2045.2
252.80864	2576.2
252.81055	2229.0
252.81245	1242.4
263.19409	573.7
263.19611	5037.2
263.19815	9434.4
263.20016	12898.7
263.20218	10420.7
263.20422	6210.6
263.20624	1693.6
273.18045	1704.5
273.18262	2994.4
273.18475	3399.9
273.18689	2586.5
273.18903	1216.0
283.77115	1718.4
283.77344	2470.4
283.7757	2540.3
283.77795	1882.5
283.78021	904.6
287.1937	994.5
287.19598	2195.5
287.1983	3426.9
287.20062	3987.2
287.20291	3498.7
287.20523	2271.0
287.20755	1008.6
291.22461	807.7
291.22696	2274.5
291.22934	3888.8
291.23169	4482.7
291.23404	3613.9
291.23639	1974.8
291.23877	628.8
291.25998	388.8
291.26233	1932.3
291.26468	4057.9
291.26706	5368.0
291.26941	4905.7
291.27176	3122.4
291.27411	1321.5
305.23901	695.3
305.24155	1864.8
305.24408	2916.7
305.24661	3123.3
305.24915	2324.3
305.25165	1112.8
311.10699	1047.4
311.10962	1864.8
311.11221	2331.7
311.11481	2162.4
311.11743	1440.1
315.26306	1545.3
315.26572	2628.7
315.26837	3035.1
315.27103	2498.5
315.27368	1414.2
317.27719	1235.4
317.27988	2491.6
317.28256	3227.9
317.28525	2918.8
317.2879	1805.8
319.21869	1255.2
319.22141	2978.2
319.22409	4671.8
319.22681	5200.4
319.22952	4178.1
319.23221	2335.5
319.23492	850.1
319.29446	1724.6
319.29715	2958.2
319.29987	3339.6
319.30258	2607.3
319.30527	1356.6
325.28207	852.7
325.28485	2192.2
325.28763	3361.6
325.29044	3485.7
325.29321	2458.2
325.29599	1061.3
329.2753	1540.2
329.27811	3564.7
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854.00378	2043.0
854.01556	2953.2
854.0274	3125.3
854.03925	2485.3
854.05109	1482.3
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009JM2
PEPMASS=934.737549
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=36.7369
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 499.427) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009JM2
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JM2
SCANS=4165
ADDUCT=[M+H]+
EXACTMASS=933.73024883
FORMULA=N/A
SPLASH=splash10-0bta-2963341000-66b7ad0873fc2ad1d308
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
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INCHIAUX=N/A
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009JM4
PEPMASS=939.625328
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 504.3148) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009JM4
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JM4
SCANS=4167
ADDUCT=[M+H]+
EXACTMASS=938.618027596347
FORMULA=N/A
SPLASH=splash10-0002-8943000000-a35b5a000a392f956e06
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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69.07068	84823.6
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71.0491	7283.3
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71.04967	18810.0
71.04996	16086.9
71.05024	9454.7
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71.05081	127.5
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71.0852	2225.4
71.08549	7627.7
71.08577	14686.1
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71.08634	19217.4
71.08662	11603.5
71.08691	4595.3
71.08719	901.1
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109.1	34362.2
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171.06555	17385.5
171.0666	11196.3
171.06767	5270.8
171.06874	1524.2
171.11237	393.8
171.11342	3120.3
171.11449	11335.6
171.11554	20951.9
171.11661	29050.2
171.11766	24228.9
171.11873	14398.1
171.1198	5321.1
171.12085	1064.0
173.09357	1621.8
173.09465	3198.6
173.09573	4337.3
173.09682	4218.4
173.09789	2926.3
173.09897	1363.1
173.12793	571.1
173.12901	3902.3
173.1301	15036.6
173.13118	27754.5
173.13225	38332.4
173.13333	31625.5
173.13441	18772.8
173.1355	7024.2
173.13658	2111.4
173.13766	816.1
175.10815	1008.4
175.10925	5207.2
175.11035	10323.4
175.11145	15311.3
175.11255	13942.8
175.11365	8588.2
175.11475	3673.7
175.11584	1207.8
175.14313	69.9
175.14423	3449.1
175.14532	15998.6
175.14642	32844.1
175.14752	50058.1
175.14862	47462.6
175.14972	30053.7
175.15082	13820.0
175.15192	4477.5
175.15303	2056.3
175.15433	3296.0
175.15543	1582.1
177.08768	1320.7
177.08879	2931.3
177.08992	4767.8
177.09103	5743.4
177.09215	5156.6
177.09326	3355.9
177.09439	1453.5
177.12457	1208.6
177.12569	2701.4
177.1268	4102.2
177.12793	4450.6
177.12904	3513.1
177.13016	1954.6
177.13129	666.6
177.15912	431.3
177.16023	2872.5
177.16136	9994.6
177.16248	18081.9
177.16359	24690.4
177.1647	20394.6
177.16583	12127.9
177.16695	4584.7
177.16806	1091.7
179.10324	1254.1
179.10437	2788.0
179.10551	4368.5
179.10664	5022.1
179.10779	4295.8
179.10892	2706.7
179.11006	1218.1
179.13962	534.3
179.14076	2058.0
179.14189	3909.1
179.14304	4914.0
179.14417	4344.4
179.14531	2680.3
179.14644	1102.7
179.17715	1704.1
179.1783	3097.6
179.17943	3677.0
179.18057	2961.7
179.1817	1534.2
181.0979	998.9
181.09906	2335.6
181.1002	3585.9
181.10136	3935.8
181.10252	3157.6
181.10368	1793.5
181.11871	1764.0
181.11986	4797.7
181.12102	9113.4
181.12218	12552.3
181.12334	9970.9
181.1245	5693.0
181.12564	1914.5
181.1268	694.9
181.15686	1417.7
181.15802	2723.9
181.15918	3299.4
181.16034	2689.9
181.1615	1381.4
183.11324	770.1
183.11441	2179.4
183.11559	3833.3
183.11676	4577.5
183.11794	3846.1
183.11911	2219.7
183.12029	783.3
184.07129	1148.8
184.07248	2236.5
184.07365	2603.9
184.07484	1975.0
184.07603	883.1
185.12746	26.3
185.12865	2200.5
185.12985	8853.7
185.13104	16809.1
185.13223	23854.3
185.13344	20331.6
185.13463	12201.3
185.13582	4864.5
185.13702	1252.9
187.10872	1700.1
187.10992	3805.7
187.11115	7719.7
187.11235	8859.7
187.11357	4600.6
187.11478	2358.1
187.116	739.1
187.14375	1643.2
187.14496	8010.3
187.14618	17965.2
187.1474	28831.3
187.14861	30031.8
187.14983	19777.8
187.15103	9896.6
187.15225	2987.1
187.15347	887.5
189.12421	1360.7
189.12544	3215.0
189.12668	4831.6
189.12791	5056.2
189.12915	3750.9
189.13039	1891.1
189.13161	545.2
189.15852	608.1
189.15976	4882.7
189.161	17087.8
189.16223	30299.3
189.16347	40908.8
189.1647	33487.5
189.16592	19983.6
189.16716	7542.0
189.1684	2057.0
189.16963	359.4
189.5332	980.3
189.53444	1880.6
189.53568	2347.1
189.53691	2099.6
189.53815	1321.4
191.00081	779.3
191.00206	2364.2
191.00331	4285.2
191.00456	5291.0
191.00581	4602.5
191.00706	2742.9
191.00832	1048.8
191.13986	3728.1
191.14111	9200.4
191.14236	15066.0
191.14362	15350.1
191.14487	10041.9
191.14613	5022.4
191.14738	1210.4
191.17471	1150.7
191.17598	5640.0
191.17723	12683.9
191.17848	20085.3
191.17973	20879.2
191.18098	13842.3
191.18224	6967.6
191.1835	1989.4
191.18475	1179.0
193.11797	640.8
193.11923	2088.4
193.12051	4239.3
193.12178	5749.2
193.12306	5409.2
193.12433	3448.3
193.12561	1347.3
193.15489	596.4
193.15616	4441.0
193.15742	8832.9
193.15871	12692.4
193.15997	10638.5
193.16125	6269.0
193.16252	2084.8
193.1638	743.3
193.19308	1717.9
193.19437	2946.2
193.19563	3566.7
193.19691	3165.9
193.19818	2027.2
193.19946	833.8
194.99478	870.9
194.99608	4649.2
194.99736	12324.0
194.99866	20512.0
194.99995	23053.5
195.00124	15675.0
195.00253	8059.0
195.00383	2305.2
195.00511	780.1
195.13327	1095.6
195.13455	5077.4
195.13585	11611.7
195.13715	18785.4
195.13844	20590.6
195.13972	14076.7
195.14102	7349.1
195.14232	2118.1
195.14362	1117.9
197.12917	1467.4
197.13048	3088.0
197.13179	4360.0
197.1331	4367.6
197.13441	3087.3
197.13573	1440.1
199.14337	670.5
199.1447	5505.5
199.14604	11299.2
199.14737	16659.3
199.14871	14624.2
199.15004	8881.4
199.15137	3541.1
199.15271	1289.0
200.98389	771.4
200.98524	2148.4
200.9866	5800.8
200.98795	10086.3
200.9893	12700.0
200.99065	9684.0
200.992	5562.8
200.99335	1708.6
201.12451	1078.5
201.12587	2458.8
201.12723	3530.6
201.12857	3477.1
201.12993	2318.5
201.13129	950.9
201.15822	282.1
201.15958	3024.1
201.16093	11232.0
201.16228	20800.0
201.16364	28935.0
201.16499	24030.1
201.16634	14335.3
201.16769	5381.4
201.16905	1484.6
203.13908	837.6
203.14046	6329.6
203.14183	11880.1
203.1432	15962.8
203.14458	12416.8
203.14595	7246.9
203.14732	1936.9
203.1487	558.4
203.17462	1359.9
203.17599	7309.1
203.17737	15036.5
203.17874	22792.9
203.18011	21136.8
203.18149	13075.7
203.18286	5726.4
203.18423	1359.2
205.15324	576.2
205.15463	4018.4
205.15602	12378.6
205.15742	21237.2
205.15881	26413.9
205.1602	19627.6
205.16161	10995.6
205.16299	3345.6
205.16438	657.3
205.19067	1992.3
205.19208	7871.4
205.19347	13867.0
205.19485	18048.7
205.19626	13869.9
205.19765	7902.0
205.19904	2457.3
205.20044	1127.9
207.13252	829.2
207.13393	5382.3
207.13535	14772.9
207.13676	24938.2
207.13817	29147.3
207.13959	20634.2
207.14101	11123.6
207.14241	3412.9
207.14383	1117.4
207.16949	933.9
207.1709	2762.5
207.17232	7261.4
207.17374	11191.5
207.17516	10814.1
207.17656	6535.9
207.17798	2455.4
207.1794	998.5
209.01324	931.1
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209.01611	2413.6
209.01753	1985.1
209.01897	986.5
209.14902	2565.4
209.15045	8460.4
209.15189	14627.2
209.15332	18186.0
209.15475	13993.5
209.15619	8267.7
209.15762	3044.6
209.15906	1040.5
213.15862	1170.8
213.1601	2986.8
213.16158	7626.3
213.16304	12528.4
213.16452	13579.9
213.166	8976.2
213.16748	4387.6
213.16895	1500.2
215.17439	808.7
215.17589	4787.2
215.17738	10130.4
215.17888	15618.6
215.18037	14977.3
215.18188	9568.7
215.18338	4552.7
215.18488	1117.7
217.15356	966.9
217.15508	4815.3
217.1566	10370.8
217.15811	16227.8
217.15964	16380.2
217.16115	10639.0
217.16267	5226.8
217.16418	1331.1
217.19019	1531.7
217.19171	5836.3
217.19322	11493.0
217.19475	17216.3
217.19626	16129.9
217.19778	9862.4
217.1993	4102.6
217.20082	545.1
218.99388	3011.8
218.99542	15973.7
218.99695	38744.1
218.99849	63437.1
219.00003	69865.3
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219.0031	25277.5
219.00464	8117.8
219.00618	3182.2
219.00771	2316.1
219.00951	4047.7
219.01103	1314.3
219.16934	2080.2
219.17088	8608.6
219.17242	16147.3
219.17397	22647.3
219.17551	19274.1
219.17703	11714.7
219.17857	4604.1
219.18011	1099.2
219.20641	1810.8
219.20795	5997.5
219.20949	9922.1
219.21103	11658.1
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219.2141	4306.7
219.21564	1702.8
221.14616	1143.2
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221.14928	43854.2
221.15083	102589.5
221.1524	166036.2
221.15396	179937.9
221.15552	122567.9
221.15707	64626.6
221.15865	21399.9
221.1602	8648.1
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221.16331	3936.9
221.16489	3518.7
221.16644	189.4
221.18546	987.2
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221.18857	4764.1
221.19012	5549.1
221.1917	4529.6
221.19325	2547.3
221.19481	913.1
223.14398	1162.8
223.14557	2169.5
223.14714	2805.4
223.14873	2667.3
223.1503	1850.9
223.15189	848.7
223.16454	1412.9
223.16612	3370.0
223.16769	7172.9
223.16928	10135.3
223.17085	8810.0
223.17244	3729.5
223.17403	1663.3
225.16069	1647.6
225.16229	2816.2
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225.1655	2112.6
225.1671	756.1
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227.17886	11227.0
227.1805	11049.0
227.18211	6999.7
227.18375	2649.1
227.18536	896.8
229.18991	1741.4
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229.19321	12879.8
229.19485	18501.2
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229.19815	9927.4
229.19978	3905.2
229.20143	474.9
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231.17033	7550.1
231.172	14986.7
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231.20578	1436.7
231.20744	3449.0
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233.18431	1215.5
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233.18938	10663.3
233.19107	11433.4
233.19276	7774.0
233.19446	2732.6
233.19614	879.3
233.22148	745.8
233.22316	1965.3
233.22485	3259.5
233.22655	3792.6
233.22824	3149.3
233.22992	1787.3
235.16231	1135.0
235.16402	11156.8
235.16573	33499.3
235.16743	57069.8
235.16914	70108.5
235.17085	52305.9
235.17256	30182.1
235.17427	10595.7
235.17598	3694.0
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235.20377	1788.4
235.20547	2857.5
235.20718	3112.3
235.20889	2353.7
235.2106	1131.6
239.17647	1744.3
239.17822	2831.3
239.17998	3151.6
239.18173	2461.7
239.18349	1251.6
241.18912	1191.0
241.1909	3074.0
241.19267	7041.5
241.19444	11034.3
241.19623	10160.6
241.198	6066.2
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241.20155	659.1
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243.03671	2518.1
243.03851	1897.7
243.0403	973.8
243.17154	1354.3
243.17334	2249.9
243.17514	2511.8
243.17694	1928.3
243.17874	908.7
243.20572	1533.4
243.20752	6169.6
243.20932	11055.6
243.21112	14020.1
243.21292	10525.4
243.21472	5928.8
243.21652	1779.1
245.18394	302.7
245.18578	3670.3
245.18759	8413.6
245.18942	13168.5
245.19124	12230.1
245.19305	7485.7
245.19489	3203.5
245.1967	1128.8
245.22037	787.6
245.2222	2340.0
245.22401	4136.6
245.22585	5064.8
245.22766	4467.8
245.22948	2796.4
245.23131	1149.0
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247.16429	3125.0
247.16614	7893.4
247.16798	13071.0
247.16983	14794.1
247.17168	10413.1
247.17351	5614.0
247.17535	1560.0
247.19933	1106.5
247.20116	2973.9
247.203	6652.8
247.20485	10455.3
247.2067	9993.1
247.20854	6333.1
247.21039	2042.2
247.21222	568.3
249.1759	789.3
249.17776	3645.6
249.17963	16900.3
249.18149	42489.7
249.18336	69914.2
249.18523	79436.4
249.18709	55565.0
249.18895	29942.9
249.19083	9572.0
249.19269	3248.9
249.19455	1685.6
249.21538	881.6
249.21724	2525.5
249.21912	4428.1
249.22098	5146.1
249.22284	4139.0
249.22472	2257.4
249.22658	718.2
251.175	1215.2
251.17688	2052.7
251.17877	2437.2
251.18066	2078.6
251.18256	1181.8
255.20674	1718.3
255.20868	3209.9
255.21062	4016.2
255.21255	3475.5
255.21448	1975.2
255.21642	560.8
257.21997	1628.3
257.22195	4552.0
257.22391	8662.7
257.22586	12202.0
257.22781	10472.1
257.22977	6342.6
257.23172	2079.5
257.23367	707.0
259.19977	1557.7
259.20175	6277.5
259.2037	11292.0
259.20569	15170.6
259.20767	12361.5
259.20966	7514.2
259.21164	2123.3
259.21362	590.6
259.23737	1860.4
259.23935	3085.8
259.24133	3799.9
259.24332	3468.8
259.2453	2254.9
259.24728	922.7
261.17844	675.3
261.18042	1995.2
261.18243	3947.1
261.18442	5322.2
261.18643	5101.2
261.18845	3487.7
261.19043	1633.5
261.21646	1680.2
261.21848	3068.4
261.22046	3990.8
261.22247	3777.0
261.22449	2565.3
261.22647	1157.4
263.19174	820.0
263.19379	2761.1
263.1958	10059.6
263.19781	19497.9
263.19986	28557.9
263.20187	25996.1
263.20392	16049.5
263.20593	6964.9
263.20795	1832.9
265.19205	1309.0
265.19409	2302.6
265.19614	2608.0
265.19818	1991.9
265.20023	960.4
267.2067	1845.3
267.20877	3161.9
267.21085	3760.0
267.21292	3215.5
267.215	1925.9
269.18576	1479.7
269.18784	2769.3
269.18994	3339.4
269.19205	2706.4
269.19412	1369.7
269.21927	1073.4
269.22137	2660.6
269.22345	4393.8
269.22556	5223.7
269.22766	4572.0
269.22974	2880.8
269.23184	1227.7
271.19958	1091.5
271.20169	2777.0
271.2038	4677.2
271.20593	5456.5
271.20804	4578.5
271.21017	2752.3
271.21228	1121.3
271.2377	1522.9
271.23984	2722.6
271.24194	3503.6
271.24405	3326.9
271.24619	2264.1
271.24829	1006.7
273.18039	1122.9
273.18253	2408.8
273.18466	3018.3
273.1868	2448.6
273.18896	1195.3
273.21466	912.0
273.2168	2560.3
273.21893	4329.8
273.22107	4945.1
273.22324	3968.5
273.22537	2184.7
273.22751	786.9
273.25107	1659.5
273.2532	4620.0
273.25537	8362.6
273.25751	11575.9
273.25964	10131.8
273.26178	6322.2
273.26392	2239.7
273.26608	775.2
275.01849	1136.8
275.02066	2738.9
275.02283	6849.7
275.02499	11114.3
275.02716	11903.9
275.02933	8078.6
275.03149	3186.3
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275.19385	1540.0
275.19601	4352.6
275.19818	8098.1
275.20035	11196.1
275.20248	9183.4
275.20465	5216.4
275.20682	2029.4
275.20898	781.2
277.2099	1506.6
277.2121	4634.2
277.21426	8183.9
277.21646	10502.8
277.21866	7746.2
277.22086	4097.3
277.22302	1694.8
285.21402	1265.9
285.21631	3286.7
285.2186	7640.7
285.22089	10299.4
285.22314	8064.2
285.22543	4496.1
285.22772	1532.0
287.1936	894.2
287.19592	5276.0
287.19821	9782.9
287.20053	13213.6
287.20285	10533.1
287.20514	6204.2
287.20746	1735.7
287.26749	1194.9
287.26981	2623.4
287.27209	3772.7
287.27441	3882.9
287.27673	2891.3
287.27902	1469.5
289.20786	762.1
289.21021	1946.0
289.21252	3883.7
289.21487	5357.2
289.21719	5238.1
289.21951	3599.4
289.22186	1608.4
291.18918	1472.7
291.19153	3283.6
291.19388	5019.8
291.19626	5511.8
291.19861	4376.9
291.20096	2402.8
291.20331	774.3
291.22452	1471.1
291.2269	3496.8
291.22925	7853.4
291.2316	10798.6
291.23395	8878.8
291.23633	5206.1
291.23868	1737.8
291.25934	1448.4
291.26172	8396.4
291.26407	18991.5
291.26642	30426.9
291.26877	31824.3
291.27115	21174.3
291.2735	10876.1
291.27585	3255.4
291.2782	644.0
293.02606	981.0
293.02844	6538.1
293.03082	23821.2
293.0332	43110.9
293.03558	59177.8
293.03793	49061.2
293.04031	29493.8
293.04269	11845.5
293.04507	4002.7
293.04745	1447.2
293.27664	662.3
293.27902	1931.3
293.28143	3205.2
293.28381	3566.7
293.28619	2684.2
293.28857	1234.0
297.25198	1132.2
297.25443	2109.5
297.25687	2725.4
297.25928	2577.2
297.26172	1748.9
299.26758	1810.3
299.27002	3563.9
299.27249	4911.4
299.27493	4952.8
299.2774	3676.5
299.27985	1921.5
299.28229	602.1
301.207	791.1
301.20947	2142.9
301.21194	5459.5
301.21442	9616.6
301.21692	11608.4
301.21939	8377.5
301.22186	3281.7
301.22433	1150.4
301.2814	1270.9
301.28387	3382.5
301.28635	5615.0
301.28882	8319.6
301.29132	5194.6
301.29379	2499.0
301.29626	935.1
303.22543	745.3
303.22794	1986.1
303.23044	3168.8
303.23294	3429.9
303.23544	2522.1
303.23795	1120.5
305.20605	1307.4
305.20859	2312.2
305.21109	2736.1
305.21362	2281.8
305.21616	1295.3
305.24146	1140.4
305.24399	2778.1
305.24652	4149.2
305.24905	4311.8
305.25159	3193.5
305.25409	1630.5
311.03619	134.0
311.03879	4984.9
311.04138	16911.1
311.04398	29490.7
311.0466	37804.7
311.04919	28958.0
311.05179	16970.7
311.05438	5894.4
311.05701	1884.2
311.26834	1360.2
311.27097	2793.5
311.27356	3499.0
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311.27878	1709.9
315.22845	1717.2
315.23111	2614.7
315.23376	2737.6
315.23642	2105.6
315.23907	1221.3
315.26297	1128.0
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315.26828	3132.0
315.27094	2747.8
315.27359	1605.5
315.29483	1260.1
315.29749	2567.9
315.30014	7325.0
315.3028	12487.2
315.30545	13852.9
315.30811	9347.3
315.31076	4735.5
315.31342	1120.2
317.27365	928.7
317.27631	6935.1
317.27899	15040.2
317.28168	23444.0
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317.28705	14620.0
317.28973	6929.9
317.29239	2044.0
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319.224	2880.7
319.22672	3571.2
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319.23212	1722.6
319.29166	1492.6
319.29437	3299.5
319.29706	5136.9
319.29977	5793.0
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325.27881	1140.6
325.28159	5222.0
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325.28995	15311.6
325.29272	9633.6
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329.28363	18120.2
329.28647	14760.5
329.28931	8689.5
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331.25366	1238.5
331.25653	2460.2
331.2594	3533.8
331.26224	3836.1
331.26511	3241.1
331.26797	2157.8
331.27081	1121.9
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333.30774	2908.9
333.31064	7124.7
333.31351	11676.8
333.31641	12113.7
333.31931	7871.5
333.32217	3817.3
333.32507	1129.1
343.28693	2552.6
343.28995	18767.4
343.29297	60420.4
343.29596	103808.8
343.29898	133142.5
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343.30502	60424.2
343.30804	21568.2
343.31107	7228.1
343.31409	2674.9
343.31708	1087.1
345.30444	846.3
345.3075	6307.5
345.31055	13525.7
345.31357	20361.5
345.31662	18328.1
345.31967	11452.5
345.32269	5177.6
345.32574	2091.6
347.28311	107.3
347.28616	3212.9
347.28925	8523.6
347.2923	14325.7
347.29538	16148.3
347.29846	11299.9
347.30151	6108.8
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353.27161	735.3
353.27478	4238.7
353.27792	9957.1
353.28107	16255.9
353.28421	17953.6
353.28735	12427.4
353.29053	6610.9
353.29367	1870.2
361.29736	3294.2
361.3006	17908.9
361.30386	45586.6
361.30713	75382.4
361.31036	86100.1
361.31363	60645.4
361.31689	33124.2
361.32016	10758.6
361.32339	3365.9
361.32666	1368.9
362.80756	1499.6
362.81082	2550.7
362.81412	2980.8
362.81738	2474.7
362.82065	1377.6
371.28116	7353.9
371.28455	40607.4
371.28793	102950.0
371.29132	170172.1
371.29474	193644.5
371.29813	136132.6
371.30151	74248.8
371.3049	25142.8
371.30829	9602.9
371.31171	5487.6
371.31509	2769.3
371.31921	3076.4
371.3226	13.1
379.29166	1203.9
379.29514	2419.8
379.29865	3219.5
379.30215	2983.3
379.30566	1855.4
387.31744	1231.5
387.32108	2432.4
387.32468	3132.6
387.32831	2852.9
387.33191	1796.3
389.29111	17875.9
389.29474	80920.4
389.2984	189120.1
389.30203	306157.3
389.30566	333623.5
389.30933	227786.6
389.31296	120452.5
389.31659	39718.4
389.32025	15158.9
389.32388	9091.5
389.32755	4406.7
389.33182	4968.7
389.33548	603.2
397.29709	1329.9
397.30084	6868.9
397.3046	14886.2
397.30835	23252.8
397.3121	22297.8
397.31586	13820.8
397.31961	5831.5
397.32336	1244.7
407.3118	1818.5
407.31567	2769.9
407.31958	2966.6
407.32349	2230.3
407.32739	1043.5
415.30634	571.2
415.31036	5086.0
415.31436	11081.9
415.31839	17260.0
415.32242	16609.5
415.32642	10599.0
415.33044	4955.6
415.33444	1374.2
450.81195	1196.4
450.8165	2118.6
450.82101	2528.0
450.82556	2191.4
450.83011	1378.1
481.32996	1362.0
481.33496	2121.8
481.33997	2442.5
481.34497	2129.4
481.34998	1325.8
511.25632	1115.5
511.26181	2995.2
511.26727	7781.0
511.27277	12946.6
511.27826	14529.9
511.28372	9707.1
511.28922	4673.7
511.29471	986.1
529.26532	963.2
529.27112	2769.0
529.27692	8180.4
529.28265	14155.4
529.28845	17998.7
529.29419	13450.5
529.29999	7354.2
529.30579	1829.1
555.28436	1711.0
555.29059	4569.1
555.29681	8284.8
555.30298	10300.4
555.3092	7485.1
555.31543	2955.6
555.32166	1014.5
578.90063	1196.3
578.90723	2305.6
578.91382	3097.9
578.92041	3082.3
578.92706	2299.2
578.93365	1222.8
585.30194	1692.5
585.30865	2700.8
585.31537	3192.4
585.32208	2843.7
585.3288	1839.3
603.29602	1339.5
603.30304	6342.8
603.31012	17577.4
603.31714	29690.7
603.32416	35767.2
603.33118	25847.9
603.3382	14203.1
603.34521	4111.2
603.35229	713.2
603.5213	2070.6
603.52838	3028.8
603.5354	3118.2
603.54242	2237.1
603.54944	986.8
621.30225	675.2
621.30957	4925.2
621.31689	18371.9
621.32428	34933.4
621.3316	50647.0
621.33893	45026.9
621.34631	27520.9
621.35364	11528.1
621.36102	2839.3
621.36835	480.1
629.31042	727.2
629.31793	5353.4
629.32544	11260.7
629.33289	17429.6
629.34039	17111.9
629.3479	11076.6
629.35535	5411.8
629.36285	1441.7
647.31628	773.5
647.3241	2625.1
647.33191	8789.3
647.33972	16638.9
647.34753	23961.3
647.35535	21360.7
647.36316	13002.2
647.37097	5275.6
647.37878	993.2
817.92535	1264.0
817.93646	2300.5
817.94757	2869.3
817.95862	2535.3
817.96973	1527.4
847.5304	2072.3
847.54205	9161.0
847.55377	27330.0
847.56549	47022.3
847.57715	61289.9
847.58887	48195.8
847.60059	28342.9
847.6123	9757.9
847.62402	2406.0
847.63568	255.1
939.54175	1915.1
939.55542	2851.1
939.56909	4829.0
939.58276	14543.7
939.59644	44892.8
939.61005	79935.1
939.62372	108411.3
939.63739	88687.6
939.65106	52436.1
939.66473	18417.6
939.67834	4080.3
939.69202	1092.5
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009JM5
PEPMASS=942.809326
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 507.4988; sirius atomic difference: 33C, 65H, 1N, 2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009JM5
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JM5
SCANS=4168
ADDUCT=[M+H]+
EXACTMASS=941.802026171875
FORMULA=N/A
SPLASH=splash10-0a6r-0553139005-4de3f7e3278279aefb20
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=Bruker Daltonics maXis series
IONIZATION=ESI
CHROMATOGRAPHY=LC
95.08445	1506.0
96.08939	172.0
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113.06685	60.0
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120.08608	54.0
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135.08037	98.0
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143.08203	50.0
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1305.25635	48.0
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1432.79639	46.0
1452.09131	46.0
1473.17847	80.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009JM6
PEPMASS=963.730774
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 528.4203) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009JM6
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JM6
SCANS=4169
ADDUCT=[M+H]+
EXACTMASS=962.723473925781
FORMULA=N/A
SPLASH=splash10-0a4i-0021009004-2769e799586c3976f010
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap Velos
IONIZATION=ESI
CHROMATOGRAPHY=LC
197.00792	10.1
197.85857	12.7
199.21841	29.7
205.15944	19.9
205.80298	16.7
207.56036	7.8
209.34953	14.8
213.24277	42.3
215.21442	4.6
217.98233	7.5
219.1739	16.2
221.27802	5.7
223.25359	11.2
225.2009	22.0
227.1568	24.4
228.27527	20.6
231.2451	168.7
232.21834	8.4
233.15764	35.7
234.10791	2.7
235.24431	291.4
236.01357	7.4
237.20416	20.4
241.16969	5.3
245.41705	11.2
247.3844	27.2
248.72211	20.1
249.35411	7.8
253.2981	15.7
255.27048	50.6
256.80453	13.8
258.24646	5.1
259.22473	11.5
260.10944	8.0
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263.4205	48.3
265.24539	40.9
266.21161	4.6
269.22021	21.6
270.36563	19.4
271.32599	30.7
273.30161	95.9
275.2948	20.4
277.14996	25.9
283.29626	31.6
285.25427	28.8
287.4046	75.4
288.23376	14.1
289.26163	161.5
291.23575	18887.5
292.66406	32.4
293.36646	34.9
295.27484	18.8
297.33051	3.9
298.18106	17.6
301.23758	66.1
303.24857	43.1
305.3551	30.5
306.58401	12.2
307.38519	14.0
309.22125	53.8
310.19513	27.3
311.34058	483.9
312.42023	64.6
313.35284	17.3
315.17117	9.9
318.07672	16.6
319.2923	36.3
321.30194	295.3
322.0885	6.1
323.21423	12.0
325.39548	14.9
327.01715	66.1
329.27966	1904.3
330.19437	22.5
331.33942	16.3
332.31641	11.0
333.36285	68.3
334.23987	2.7
335.32263	36.8
337.31451	20.5
339.45697	15.5
340.60815	32.7
343.23016	21.3
345.289	110.5
347.29309	13444.7
348.53738	67.9
349.42789	128.2
353.27228	15.6
354.32571	6.4
355.28998	23.9
359.2998	40.1
363.41943	4.3
365.27203	441.4
365.88608	1.7
367.14941	15.2
369.52838	13.3
370.25937	6.0
371.37006	8.7
375.37201	7.7
377.53955	18.2
379.52628	4.7
380.61121	10.1
383.18848	8.8
384.21835	20.7
385.30682	57.4
392.6944	3.6
393.6449	16.4
394.34125	11.1
395.61536	29.3
396.40625	37.6
397.46381	9.5
399.26379	6.5
400.15118	7.0
401.44989	18.9
403.6416	6.9
405.16602	5.5
407.42847	11.3
408.40948	17.0
409.50284	25.6
411.75342	13.0
412.74097	10.4
413.85086	6.0
415.50989	38.9
418.35834	4.6
419.04718	5.4
421.46735	2.3
422.25226	9.1
423.56497	23.3
425.47906	12.7
426.55408	3.5
427.46423	16.0
429.53882	17.0
431.31061	34.1
433.42474	31.7
434.62952	9.9
435.24292	9.6
436.3927	7.6
437.41882	22.1
440.43262	6.1
441.55884	33.4
444.26514	3.3
445.38281	9.4
449.42596	40.3
451.29279	26.1
453.05157	16.0
455.49304	10.7
457.44739	33.4
459.43726	5.7
461.47668	48.6
462.55249	7.3
463.4389	51.0
464.5802	3.4
465.39557	8.9
469.12653	17.0
470.08899	24.4
471.46619	10.5
473.39612	36.5
474.39478	4.5
475.51306	17.9
477.33569	29.2
480.18945	5.8
481.20209	20.3
483.31055	22.2
484.27405	11.8
486.4953	6.9
487.4707	8.5
489.46985	15.0
491.47449	6.0
492.40497	5.7
493.38855	25.1
495.53326	57.7
498.42236	7.4
502.19135	8.5
503.52551	54.8
504.60272	16.0
506.36865	15.4
507.43213	8.4
511.62665	10.5
513.45898	5.2
515.32056	27.8
516.58612	20.4
517.57385	8.7
518.88898	28.3
519.54913	51.8
520.80695	20.0
521.50458	30.7
523.39911	25.8
524.61859	16.7
527.40179	26.1
528.26538	7.3
529.60248	24.4
530.70874	29.2
531.43506	85.0
532.24744	26.5
533.37341	10.2
535.6239	11.0
536.53168	41.5
537.35138	34.5
538.54181	23.5
539.51477	73.0
541.4613	22.0
543.3988	14.2
544.66052	12.1
545.34521	33.7
546.39862	14.3
547.43701	35.2
548.56476	18.3
549.4917	46.0
551.54132	15.0
552.21967	12.1
553.59729	47.7
555.61493	18.1
557.57452	59.0
559.64124	73.0
561.42249	29.4
562.82471	37.7
563.58716	125.1
564.97656	17.2
565.83099	10.8
566.57092	22.1
567.3476	12.6
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571.50159	10.2
573.3335	12.5
574.51947	6.8
575.64087	45.7
576.52563	24.8
577.46814	26.5
578.99756	31.7
580.64703	43.5
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585.48853	4.6
589.4278	22.4
590.46088	11.1
591.57971	50.0
592.63293	20.6
593.47101	16.8
594.47229	28.9
595.55237	15.4
597.51392	41.4
598.80054	29.0
599.49835	115.2
600.70398	23.6
601.75848	48.2
602.71387	9.5
603.6994	56.0
604.61908	13.8
605.63489	21.5
606.88959	41.6
607.76965	7.5
608.67969	11.2
610.16089	14.0
611.62238	33.9
613.60431	45.4
614.56238	6.2
615.54596	31.8
616.56006	10.3
617.49304	22.4
619.4566	57.4
620.8208	38.5
622.66095	51.1
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624.32751	8.2
625.62311	44.3
628.86108	2.8
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633.38947	65.9
635.54266	54.4
637.59357	593.7
638.7793	8.3
639.52533	4.6
641.21765	66.9
641.83508	10.9
642.52899	15.4
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645.15735	4.7
647.52106	50.7
649.51349	60.8
650.87012	9.9
651.62927	100.3
653.04041	83.9
653.64301	458.3
655.565	78434.9
657.07935	290.4
657.74683	607.2
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661.01019	41.9
661.63593	111.4
662.70099	207.3
663.74097	123.0
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666.46313	11.7
667.77606	7.3
668.80139	9.8
669.6994	13.7
671.01385	27.0
671.69031	158.6
673.5462	845.7
675.92383	53.1
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677.66913	38.9
678.84644	52.8
680.12225	27.8
680.80859	9.8
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683.34485	15.9
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690.78314	49.8
691.72968	46.0
692.47064	16.1
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694.71234	17.4
695.90356	18.2
696.66266	13.9
697.68677	25.1
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699.90955	11.2
701.47687	11.9
702.5614	27.1
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903.85455	657.0
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906.56348	77.7
907.58771	6.0
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909.76263	5.9
911.08142	10.6
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920.92169	68.2
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924.93127	77.3
925.83356	117.2
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928.01678	1629.1
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929.89789	54.5
931.5849	32.7
933.9278	66.1
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937.06177	7.2
943.94666	56.9
945.83844	22936.2
946.86676	4712.6
947.59961	197.8
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949.43176	14.2
954.30066	18.2
955.03223	10.2
955.77057	15.9
959.07971	4.5
962.92462	4048.6
963.89673	5229.8
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965.50629	96.9
966.62201	101.6
967.51965	63.2
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969.79132	42.5
970.67773	27.3
971.93866	26.4
972.62274	4.7
973.5318	3.0
974.52661	3.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009JM7
PEPMASS=965.04645
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=48.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 529.7359) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009JM7
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JM7
SCANS=4170
ADDUCT=[M+H]+
EXACTMASS=964.03914994
FORMULA=N/A
SPLASH=splash10-00xr-0334872119-4e380b8337e2edc28dc1
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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1992.86487	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009JM8
PEPMASS=966.805908
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 531.4954; sirius atomic difference: 35C, 65H, 1N, 2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009JM8
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JM8
SCANS=4171
ADDUCT=[M+H]+
EXACTMASS=965.798608203125
FORMULA=N/A
SPLASH=splash10-0f7k-0344149006-40923bf53a6b7e88f11e
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=Bruker Daltonics maXis series
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
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PEPMASS=967.655301
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 532.3448) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009JM9
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JM9
SCANS=4172
ADDUCT=[M+H]+
EXACTMASS=966.64800084
FORMULA=N/A
SPLASH=splash10-0avj-1788963132-76dac11c33b9d9806f10
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
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END IONS

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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009JMB
PEPMASS=968.821228
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 533.5107; sirius atomic difference: 31C, 67H, 1N, 5O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009JMB
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JMB
SCANS=4174
ADDUCT=[M+H]+
EXACTMASS=967.813928027344
FORMULA=N/A
SPLASH=splash10-053s-1343149005-e2f7e65a5e8ea19184f8
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=Bruker Daltonics maXis series
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009JMC
PEPMASS=970.838379
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 535.5279; sirius atomic difference: 35C, 69H, 1N, 2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009JMC
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JMC
SCANS=4175
ADDUCT=[M+H]+
EXACTMASS=969.83107890625
FORMULA=N/A
SPLASH=splash10-0a71-0223139005-fa5553237f1e87a007e3
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=Bruker Daltonics maXis series
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
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PEPMASS=974.867371
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=N/A
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FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 539.5569) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009JMD
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JMD
SCANS=4176
ADDUCT=[M+H]+
EXACTMASS=973.860070605469
FORMULA=N/A
SPLASH=splash10-0560-0111009002-f41c65f9e2da89745d71
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=Bruker Daltonics maXis series
IONIZATION=ESI
CHROMATOGRAPHY=LC
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1087.96973	48.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009JME
PEPMASS=980.859314
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=N/A
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FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009JME
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JME
SCANS=4177
ADDUCT=[M+H]+
EXACTMASS=979.852013964844
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MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=Bruker Daltonics maXis series
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CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
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PEPMASS=982.875671
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 547.5652; sirius atomic difference: 37C, 70H, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009JMF
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JMF
SCANS=4178
ADDUCT=[M+H]+
EXACTMASS=981.868371386719
FORMULA=N/A
SPLASH=splash10-0a7i-0211009004-24cb47aedef151fa50f0
MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=Bruker Daltonics maXis series
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CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009JMG
PEPMASS=992.736816
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=39.6368
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 557.4263) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009JMG
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JMG
SCANS=4179
ADDUCT=[M+H]+
EXACTMASS=991.72951641
FORMULA=N/A
SPLASH=splash10-0c0s-2962221000-a071576c62bc1f46465d
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009JMH
PEPMASS=1001.913548
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 566.603; sirius atomic difference: 34C, 76H, 2F, 2N, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009JMH
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JMH
SCANS=4180
ADDUCT=[M+H]+
EXACTMASS=1000.90624845
FORMULA=N/A
SPLASH=splash10-0udi-5789875524-9b78bfaba97f7b81adb2
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
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MS2_EXPLAINED_INTENSITY=N/A
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009JMJ
PEPMASS=1010.903137
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009JMJ
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JMJ
SCANS=4182
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EXACTMASS=1009.895837207031
FORMULA=N/A
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MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=Bruker Daltonics maXis series
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009JMK
PEPMASS=1016.836121
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 581.5256) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009JMK
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JMK
SCANS=4183
ADDUCT=[M+H]+
EXACTMASS=1015.828820605469
FORMULA=N/A
SPLASH=splash10-0592-1962211101-126e2987b3b9cb6db441
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=Bruker Daltonics maXis series
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
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PEPMASS=1031.895764
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 596.5853; sirius atomic difference: 40C, 78H, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009JML
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JML
SCANS=4184
ADDUCT=[M+H]+
EXACTMASS=1030.88846428
FORMULA=N/A
SPLASH=splash10-003r-7988665412-20e40ea98041ebe1655d
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
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777.62476	67.0
777.685	139.0
780.70105	77.0
783.05469	55.0
783.72314	97.0
797.74762	80.0
800.4538	66.0
818.75629	101.0
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832.73358	71.0
832.99799	71.0
859.75769	67.0
891.77185	114.0
898.64185	74.0
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901.18457	53.0
901.81744	82.0
902.79541	62.0
903.81482	53.0
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947.30383	143.0
951.78625	56.0
973.73053	56.0
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993.42194	66.0
993.72687	61.0
998.88397	63.0
1000.86365	56.0
1008.89325	62.0
1012.93958	55.0
1027.85547	54.0
1027.9071	97.0
1027.97546	60.0
1028.87598	67.0
1028.94727	93.0
1029.89624	250.0
1030.87842	135.0
1031.02576	79.0
1031.88025	684.0
1032.9043	478.0
1033.81104	66.0
1033.91455	316.0
1034.62463	67.0
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1034.90283	243.0
1034.99255	72.0
1035.92786	123.0
1036.75952	66.0
1037.89441	58.0
1046.34351	59.0
1143.81262	74.0
1459.6344	55.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000009JMM
PEPMASS=1049.906425
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C26_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C26-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C26_dihydroxy (delta mass 614.5959; sirius atomic difference: 40C, 70H, 1B, 5N, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000009JMM
USI=mzspec:GNPS:GNPS-C26-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000009JMM
SCANS=4185
ADDUCT=[M+H]+
EXACTMASS=1048.89912541
FORMULA=N/A
SPLASH=splash10-0002-5496753211-7df0ada4655e4810a4d1
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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107.10826	78.0
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780.70374	85.0
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870.737	68.0
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887.79407	70.0
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920.81372	54.0
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952.86206	66.0
997.76959	75.0
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1008.88269	57.0
1016.11621	67.0
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1047.08179	63.0
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1050.90662	351.0
1051.01416	82.0
1051.90613	142.0
1051.9873	84.0
1052.94397	95.0
1053.92712	80.0
1841.92993	71.0
END IONS